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 2fug_1_6 DATA FIRST_RESID 15 DATA SEQUENCE EREGILFTTL EKLVAWGRSN SLWPATFGLA CCAIEMMAST DAXXXXXXXX DATA SEQUENCE XXXXXXXXXQ ADVMIVAGRL SKKMAPVMRR VWEQMPDPKW VISMGACASS DATA SEQUENCE GGMFNNYAIV QNVDSVVPVD VYVPGCPPRP EALIYAVMQL QKKVRGQAYN DATA SEQUENCE ERGERLPPVA 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.440 176.600 -0.267 0.000 1.382 15 E CA 0.000 56.266 56.400 -0.223 0.000 0.976 15 E CB 0.000 29.636 29.700 -0.107 0.000 0.812 16 R N 1.985 122.271 120.500 -0.356 0.000 2.383 16 R HA -0.247 4.094 4.340 0.002 0.000 0.213 16 R C 0.456 176.877 176.300 0.202 0.000 1.056 16 R CA 2.667 58.685 56.100 -0.136 0.000 0.805 16 R CB -0.765 29.522 30.300 -0.022 0.000 0.844 16 R HN 0.766 nan 8.270 nan 0.000 0.417 17 E N 0.330 120.598 120.200 0.113 0.000 2.405 17 E HA 0.081 4.432 4.350 0.002 0.000 0.194 17 E C 0.502 177.161 176.600 0.099 0.000 1.149 17 E CA 0.115 56.585 56.400 0.117 0.000 0.933 17 E CB -0.246 29.496 29.700 0.069 0.000 1.028 17 E HN 0.425 nan 8.360 nan 0.000 0.487 18 G N 0.436 109.305 108.800 0.114 0.000 2.539 18 G HA2 0.117 4.078 3.960 0.002 0.000 0.258 18 G HA3 0.117 4.078 3.960 0.002 0.000 0.258 18 G C 0.813 175.772 174.900 0.099 0.000 1.202 18 G CA -0.616 44.536 45.100 0.086 0.000 0.851 18 G HN 0.124 nan 8.290 nan 0.000 0.556 19 I N 0.467 121.075 120.570 0.064 0.000 2.335 19 I HA -0.154 4.017 4.170 0.002 0.000 0.251 19 I C 2.503 178.655 176.117 0.058 0.000 1.129 19 I CA 0.481 61.811 61.300 0.050 0.000 1.402 19 I CB -0.122 37.896 38.000 0.030 0.000 1.069 19 I HN 0.362 nan 8.210 nan 0.000 0.424 20 L N 0.468 121.738 121.223 0.078 0.000 1.961 20 L HA -0.226 4.115 4.340 0.002 0.000 0.209 20 L C 2.298 179.248 176.870 0.133 0.000 1.075 20 L CA 1.936 56.829 54.840 0.088 0.000 0.749 20 L CB -0.976 41.137 42.059 0.090 0.000 0.890 20 L HN 0.100 nan 8.230 nan 0.000 0.433 21 F N -0.069 119.885 119.950 0.007 0.000 2.126 21 F HA -0.242 4.286 4.527 0.002 0.000 0.299 21 F C 2.323 178.132 175.800 0.016 0.000 1.096 21 F CA 2.041 60.048 58.000 0.011 0.000 1.255 21 F CB -0.760 38.246 39.000 0.011 0.000 0.997 21 F HN 0.127 nan 8.300 nan 0.000 0.479 22 T N -0.672 113.937 114.554 0.092 0.000 2.545 22 T HA -0.208 4.143 4.350 0.002 0.000 0.261 22 T C 1.832 176.501 174.700 -0.051 0.000 1.097 22 T CA 2.498 64.600 62.100 0.002 0.000 1.189 22 T CB -0.845 68.056 68.868 0.055 0.000 0.863 22 T HN 0.223 nan 8.240 nan 0.000 0.405 23 T N 2.098 116.641 114.554 -0.018 0.000 2.896 23 T HA -0.072 4.279 4.350 0.002 0.000 0.270 23 T C 1.711 176.375 174.700 -0.059 0.000 1.104 23 T CA 0.592 62.673 62.100 -0.032 0.000 1.115 23 T CB -0.349 68.506 68.868 -0.022 0.000 0.843 23 T HN 0.036 nan 8.240 nan 0.000 0.523 24 L N 1.415 122.584 121.223 -0.089 0.000 2.013 24 L HA 0.015 4.356 4.340 0.002 0.000 0.204 24 L C 2.673 179.457 176.870 -0.143 0.000 1.081 24 L CA 1.777 56.549 54.840 -0.114 0.000 0.751 24 L CB -0.629 41.346 42.059 -0.140 0.000 0.901 24 L HN 0.352 nan 8.230 nan 0.000 0.440 25 E N 0.063 120.109 120.200 -0.256 0.000 2.130 25 E HA -0.348 4.003 4.350 0.002 0.000 0.196 25 E C 1.890 178.446 176.600 -0.074 0.000 0.998 25 E CA 1.710 57.985 56.400 -0.208 0.000 0.806 25 E CB -0.540 28.970 29.700 -0.317 0.000 0.738 25 E HN 0.520 nan 8.360 nan 0.000 0.459 26 K N 1.024 121.392 120.400 -0.054 0.000 2.211 26 K HA -0.115 4.206 4.320 0.002 0.000 0.203 26 K C 1.943 178.571 176.600 0.048 0.000 1.050 26 K CA 1.198 57.494 56.287 0.015 0.000 0.945 26 K CB -0.271 32.237 32.500 0.014 0.000 0.732 26 K HN 0.247 nan 8.250 nan 0.000 0.451 27 L N 0.303 121.525 121.223 -0.002 0.000 2.131 27 L HA 0.054 4.395 4.340 0.002 0.000 0.206 27 L C 2.029 178.937 176.870 0.063 0.000 1.087 27 L CA 0.865 55.701 54.840 -0.007 0.000 0.767 27 L CB -0.045 41.978 42.059 -0.060 0.000 0.917 27 L HN 0.102 nan 8.230 nan 0.000 0.441 28 V N -0.346 119.588 119.914 0.033 0.000 2.270 28 V HA -0.271 3.850 4.120 0.002 0.000 0.245 28 V C 2.718 178.870 176.094 0.097 0.000 1.043 28 V CA 1.605 63.934 62.300 0.049 0.000 1.014 28 V CB -1.213 30.611 31.823 0.002 0.000 0.645 28 V HN 0.532 nan 8.190 nan 0.000 0.447 29 A N 0.301 123.177 122.820 0.094 0.000 1.892 29 A HA -0.308 4.013 4.320 0.002 0.000 0.218 29 A C 2.152 179.811 177.584 0.125 0.000 1.188 29 A CA 2.136 54.237 52.037 0.107 0.000 0.631 29 A CB -1.037 18.022 19.000 0.098 0.000 0.822 29 A HN 0.790 nan 8.150 nan 0.000 0.447 30 W N 1.111 122.395 121.300 -0.026 0.000 2.331 30 W HA -0.170 4.491 4.660 0.002 0.000 0.291 30 W C 1.813 178.309 176.519 -0.038 0.000 1.214 30 W CA 1.998 59.322 57.345 -0.036 0.000 1.228 30 W CB -0.917 28.524 29.460 -0.031 0.000 1.135 30 W HN 0.287 nan 8.180 nan 0.000 0.537 31 G N 0.780 109.767 108.800 0.311 0.000 2.464 31 G HA2 -0.278 3.683 3.960 0.002 0.000 0.214 31 G HA3 -0.278 3.683 3.960 0.002 0.000 0.214 31 G C 1.696 176.619 174.900 0.039 0.000 1.218 31 G CA 0.896 46.112 45.100 0.194 0.000 0.794 31 G HN 0.246 nan 8.290 nan 0.000 0.542 32 R N 0.505 121.033 120.500 0.047 0.000 2.303 32 R HA -0.067 4.274 4.340 0.002 0.000 0.225 32 R C 2.672 178.928 176.300 -0.073 0.000 1.114 32 R CA 1.047 57.166 56.100 0.031 0.000 1.007 32 R CB -0.173 30.200 30.300 0.122 0.000 0.861 32 R HN 0.425 nan 8.270 nan 0.000 0.471 33 S N 0.299 115.915 115.700 -0.139 0.000 2.382 33 S HA -0.110 4.361 4.470 0.002 0.000 0.228 33 S C 1.063 175.504 174.600 -0.266 0.000 1.027 33 S CA 1.574 59.610 58.200 -0.273 0.000 0.991 33 S CB 0.007 62.983 63.200 -0.372 0.000 0.823 33 S HN 0.441 nan 8.310 nan 0.000 0.469 34 N N 0.506 119.078 118.700 -0.212 0.000 2.236 34 N HA 0.162 4.904 4.740 0.002 0.000 0.196 34 N C 0.664 176.121 175.510 -0.088 0.000 1.114 34 N CA 0.589 53.543 53.050 -0.160 0.000 0.859 34 N CB 0.637 39.025 38.487 -0.166 0.000 0.982 34 N HN 0.444 nan 8.380 nan 0.000 0.493 35 S N 0.103 115.761 115.700 -0.070 0.000 2.602 35 S HA 0.259 4.730 4.470 0.002 0.000 0.246 35 S C 0.052 174.658 174.600 0.009 0.000 1.009 35 S CA -0.555 57.613 58.200 -0.052 0.000 1.052 35 S CB -0.673 62.502 63.200 -0.042 0.000 0.778 35 S HN 0.091 nan 8.310 nan 0.000 0.455 36 L N 2.009 123.247 121.223 0.025 0.000 2.319 36 L HA 0.347 4.688 4.340 0.002 0.000 0.280 36 L C -0.155 176.911 176.870 0.327 0.000 1.099 36 L CA -0.379 54.520 54.840 0.099 0.000 0.828 36 L CB 0.549 42.580 42.059 -0.045 0.000 1.150 36 L HN 0.564 nan 8.230 nan 0.000 0.442 37 W N 6.576 127.894 121.300 0.031 0.000 2.351 37 W HA 0.296 4.956 4.660 0.001 0.000 0.320 37 W C -2.197 174.348 176.519 0.042 0.000 0.947 37 W CA -2.150 55.213 57.345 0.030 0.000 1.565 37 W CB 1.670 31.151 29.460 0.035 0.000 1.409 37 W HN 0.303 nan 8.180 nan 0.000 0.399 38 P HA -0.090 nan 4.420 nan 0.000 0.257 38 P C -0.326 176.836 177.300 -0.229 0.000 1.189 38 P CA 0.777 63.810 63.100 -0.112 0.000 0.780 38 P CB 0.621 32.241 31.700 -0.134 0.000 0.772 39 A N 3.241 126.006 122.820 -0.092 0.000 3.047 39 A HA 0.306 4.627 4.320 0.002 0.000 0.337 39 A C 0.562 178.147 177.584 0.002 0.000 1.143 39 A CA -0.415 51.570 52.037 -0.087 0.000 0.905 39 A CB -0.407 18.574 19.000 -0.031 0.000 1.088 39 A HN 0.398 nan 8.150 nan 0.000 0.488 40 T N 0.437 114.984 114.554 -0.013 0.000 2.891 40 T HA 0.139 4.490 4.350 0.002 0.000 0.296 40 T C -0.399 174.395 174.700 0.156 0.000 1.025 40 T CA 0.913 63.043 62.100 0.050 0.000 1.149 40 T CB -0.310 68.558 68.868 0.001 0.000 1.007 40 T HN 0.707 nan 8.240 nan 0.000 0.528 41 F N 5.624 125.566 119.950 -0.013 0.000 2.584 41 F HA 0.574 5.102 4.527 0.001 0.000 0.328 41 F C 0.306 176.100 175.800 -0.009 0.000 1.407 41 F CA -1.272 56.724 58.000 -0.006 0.000 1.145 41 F CB 0.106 39.112 39.000 0.012 0.000 1.440 41 F HN 0.711 nan 8.300 nan 0.000 0.580 42 G N 2.193 110.917 108.800 -0.126 0.000 2.507 42 G HA2 0.454 4.415 3.960 0.002 0.000 0.271 42 G HA3 0.454 4.415 3.960 0.002 0.000 0.271 42 G C 0.090 174.803 174.900 -0.310 0.000 1.189 42 G CA -0.438 44.539 45.100 -0.205 0.000 0.859 42 G HN 0.520 nan 8.290 nan 0.000 0.542 43 L N 0.353 121.421 121.223 -0.258 0.000 3.569 43 L HA 0.423 4.764 4.340 0.002 0.000 0.178 43 L C 2.008 178.788 176.870 -0.149 0.000 1.286 43 L CA 0.187 54.883 54.840 -0.240 0.000 0.952 43 L CB -0.753 41.143 42.059 -0.272 0.000 1.540 43 L HN 0.594 nan 8.230 nan 0.000 0.661 44 A N 0.054 122.795 122.820 -0.131 0.000 3.293 44 A HA 0.038 4.359 4.320 0.002 0.000 0.163 44 A C 1.994 179.539 177.584 -0.064 0.000 2.052 44 A CA 0.611 52.590 52.037 -0.096 0.000 1.062 44 A CB -0.924 18.013 19.000 -0.105 0.000 1.908 44 A HN 0.601 nan 8.150 nan 0.000 0.790 45 C N -1.123 118.151 119.300 -0.042 0.000 2.391 45 C HA -0.183 4.278 4.460 0.002 0.000 0.276 45 C C 2.715 177.692 174.990 -0.022 0.000 1.217 45 C CA 0.470 59.475 59.018 -0.022 0.000 1.766 45 C CB -2.317 25.423 27.740 0.000 0.000 2.046 45 C HN 0.661 nan 8.230 nan 0.000 0.475 46 C N 1.567 120.853 119.300 -0.024 0.000 2.401 46 C HA -0.099 4.362 4.460 0.002 0.000 0.276 46 C C 3.358 178.329 174.990 -0.031 0.000 1.233 46 C CA 1.483 60.488 59.018 -0.022 0.000 1.753 46 C CB -1.613 26.112 27.740 -0.024 0.000 2.029 46 C HN 0.743 nan 8.230 nan 0.000 0.478 47 A N 0.073 122.864 122.820 -0.049 0.000 1.971 47 A HA -0.225 4.096 4.320 0.002 0.000 0.222 47 A C 1.792 179.355 177.584 -0.034 0.000 1.182 47 A CA 2.274 54.280 52.037 -0.051 0.000 0.649 47 A CB -0.498 18.462 19.000 -0.067 0.000 0.818 47 A HN 0.544 nan 8.150 nan 0.000 0.458 48 I N -1.092 119.461 120.570 -0.028 0.000 2.333 48 I HA -0.058 4.113 4.170 0.002 0.000 0.246 48 I C 2.171 178.279 176.117 -0.016 0.000 1.106 48 I CA 1.563 62.851 61.300 -0.021 0.000 1.411 48 I CB -0.428 37.561 38.000 -0.018 0.000 1.082 48 I HN 0.335 nan 8.210 nan 0.000 0.420 49 E N 0.698 120.890 120.200 -0.014 0.000 2.427 49 E HA -0.155 4.196 4.350 0.002 0.000 0.196 49 E C 1.981 178.575 176.600 -0.009 0.000 1.028 49 E CA 0.718 57.113 56.400 -0.009 0.000 0.864 49 E CB -0.240 29.456 29.700 -0.005 0.000 0.813 49 E HN 0.547 nan 8.360 nan 0.000 0.514 50 M N -2.219 117.374 119.600 -0.013 0.000 2.509 50 M HA 0.273 4.754 4.480 0.002 0.000 0.250 50 M C 1.361 177.650 176.300 -0.017 0.000 1.132 50 M CA 0.911 56.204 55.300 -0.013 0.000 1.080 50 M CB 0.196 32.788 32.600 -0.014 0.000 1.408 50 M HN -0.058 nan 8.290 nan 0.000 0.484 51 M N 0.423 120.012 119.600 -0.018 0.000 2.562 51 M HA 0.218 4.699 4.480 0.002 0.000 0.257 51 M C 1.564 177.854 176.300 -0.017 0.000 1.099 51 M CA 0.719 56.007 55.300 -0.020 0.000 1.099 51 M CB -0.095 32.493 32.600 -0.019 0.000 1.427 51 M HN 0.563 nan 8.290 nan 0.000 0.489 52 A N -0.631 122.181 122.820 -0.013 0.000 2.302 52 A HA 0.134 4.455 4.320 0.002 0.000 0.219 52 A C 1.475 179.053 177.584 -0.009 0.000 1.243 52 A CA 0.391 52.422 52.037 -0.010 0.000 0.856 52 A CB -0.276 18.720 19.000 -0.007 0.000 0.893 52 A HN 0.331 nan 8.150 nan 0.000 0.491 53 S N -0.707 114.985 115.700 -0.013 0.000 2.559 53 S HA 0.059 4.531 4.470 0.002 0.000 0.226 53 S C 0.496 175.085 174.600 -0.019 0.000 1.000 53 S CA 0.041 58.233 58.200 -0.013 0.000 0.948 53 S CB 0.391 63.583 63.200 -0.013 0.000 0.870 53 S HN 0.434 nan 8.310 nan 0.000 0.497 54 T N 2.725 117.265 114.554 -0.022 0.000 3.273 54 T HA 0.231 4.582 4.350 0.002 0.000 0.242 54 T C -0.722 173.969 174.700 -0.016 0.000 1.228 54 T CA -0.265 61.819 62.100 -0.027 0.000 1.173 54 T CB -0.308 68.539 68.868 -0.035 0.000 1.134 54 T HN 0.111 nan 8.240 nan 0.000 0.635 55 D N 1.956 122.350 120.400 -0.009 0.000 2.443 55 D HA 0.558 5.200 4.640 0.002 0.000 0.221 55 D C 0.122 176.424 176.300 0.002 0.000 1.097 55 D CA -0.191 53.807 54.000 -0.003 0.000 0.865 55 D CB 0.462 41.261 40.800 -0.002 0.000 1.034 55 D HN 0.445 nan 8.370 nan 0.000 0.511 75 A N 1.210 124.150 122.820 0.200 0.000 2.414 75 A HA 0.781 5.102 4.320 0.002 0.000 0.306 75 A C -1.338 176.348 177.584 0.169 0.000 1.054 75 A CA -0.375 51.820 52.037 0.263 0.000 0.724 75 A CB 1.281 20.370 19.000 0.149 0.000 1.267 75 A HN 0.651 nan 8.150 nan 0.000 0.418 76 D N -0.338 120.202 120.400 0.234 0.000 2.614 76 D HA 0.492 5.133 4.640 0.002 0.000 0.264 76 D C -0.311 176.148 176.300 0.265 0.000 1.092 76 D CA -0.601 53.526 54.000 0.212 0.000 1.071 76 D CB 0.953 41.924 40.800 0.285 0.000 1.443 76 D HN 1.042 nan 8.370 nan 0.000 0.528 77 V N -0.609 119.515 119.914 0.351 0.000 5.842 77 V HA -0.238 3.883 4.120 0.002 0.000 0.251 77 V C 0.121 176.335 176.094 0.199 0.000 0.667 77 V CA 1.088 63.590 62.300 0.337 0.000 0.844 77 V CB -2.181 29.806 31.823 0.273 0.000 0.924 77 V HN 0.774 nan 8.190 nan 0.000 0.443 78 M N 3.255 122.974 119.600 0.198 0.000 2.188 78 M HA 0.741 5.222 4.480 0.002 0.000 0.357 78 M C -0.514 175.878 176.300 0.154 0.000 1.204 78 M CA 0.258 55.652 55.300 0.157 0.000 1.095 78 M CB 1.207 33.909 32.600 0.169 0.000 1.604 78 M HN 0.233 nan 8.290 nan 0.000 0.464 79 I N 4.528 125.174 120.570 0.128 0.000 2.321 79 I HA 0.336 4.507 4.170 0.002 0.000 0.291 79 I C -0.769 175.423 176.117 0.126 0.000 0.998 79 I CA -1.053 60.307 61.300 0.100 0.000 1.227 79 I CB 1.547 39.580 38.000 0.055 0.000 1.368 79 I HN 0.560 nan 8.210 nan 0.000 0.466 80 V N 6.385 126.359 119.914 0.100 0.000 2.368 80 V HA 0.455 4.576 4.120 0.002 0.000 0.266 80 V C 0.504 176.597 176.094 -0.002 0.000 1.045 80 V CA -0.392 61.951 62.300 0.071 0.000 0.899 80 V CB 0.967 32.834 31.823 0.073 0.000 1.006 80 V HN 0.831 nan 8.190 nan 0.000 0.470 81 A N 4.345 127.130 122.820 -0.059 0.000 2.536 81 A HA 0.902 5.223 4.320 0.002 0.000 0.329 81 A C 0.353 177.877 177.584 -0.099 0.000 1.321 81 A CA 0.222 52.225 52.037 -0.056 0.000 0.804 81 A CB 0.494 19.471 19.000 -0.038 0.000 1.126 81 A HN 1.492 nan 8.150 nan 0.000 0.480 82 G N 1.330 110.080 108.800 -0.084 0.000 2.369 82 G HA2 0.270 4.231 3.960 0.002 0.000 0.293 82 G HA3 0.270 4.231 3.960 0.002 0.000 0.293 82 G C -1.118 173.720 174.900 -0.103 0.000 1.301 82 G CA -1.237 43.802 45.100 -0.101 0.000 0.913 82 G HN 0.841 nan 8.290 nan 0.000 0.540 83 R N 0.615 121.037 120.500 -0.130 0.000 2.343 83 R HA 0.280 4.621 4.340 0.002 0.000 0.326 83 R C -0.084 176.124 176.300 -0.153 0.000 1.055 83 R CA -0.596 55.414 56.100 -0.151 0.000 0.961 83 R CB 1.030 31.171 30.300 -0.266 0.000 0.978 83 R HN 0.359 nan 8.270 nan 0.000 0.443 84 L N 3.719 124.876 121.223 -0.109 0.000 2.401 84 L HA 0.066 4.407 4.340 0.002 0.000 0.283 84 L C 0.269 177.084 176.870 -0.090 0.000 1.151 84 L CA 0.453 55.238 54.840 -0.092 0.000 0.942 84 L CB 0.572 42.606 42.059 -0.042 0.000 1.283 84 L HN 0.725 nan 8.230 nan 0.000 0.442 85 S N 3.485 119.118 115.700 -0.111 0.000 2.569 85 S HA 0.007 4.478 4.470 0.002 0.000 0.274 85 S C 1.371 175.930 174.600 -0.069 0.000 1.353 85 S CA 0.059 58.191 58.200 -0.113 0.000 1.023 85 S CB 0.762 63.894 63.200 -0.113 0.000 0.876 85 S HN 0.738 nan 8.310 nan 0.000 0.540 86 K N 1.776 122.134 120.400 -0.070 0.000 2.148 86 K HA -0.061 4.260 4.320 0.002 0.000 0.204 86 K C 2.087 178.679 176.600 -0.014 0.000 1.050 86 K CA 1.023 57.290 56.287 -0.033 0.000 0.942 86 K CB -0.101 32.382 32.500 -0.029 0.000 0.724 86 K HN 0.582 nan 8.250 nan 0.000 0.446 87 K N 0.518 120.906 120.400 -0.020 0.000 2.148 87 K HA -0.122 4.199 4.320 0.002 0.000 0.204 87 K C 2.032 178.638 176.600 0.011 0.000 1.050 87 K CA 0.978 57.263 56.287 -0.003 0.000 0.942 87 K CB 0.061 32.556 32.500 -0.010 0.000 0.724 87 K HN -0.045 nan 8.250 nan 0.000 0.446 88 M N 0.505 120.108 119.600 0.006 0.000 2.288 88 M HA 0.097 4.579 4.480 0.002 0.000 0.266 88 M C 1.650 177.993 176.300 0.072 0.000 1.072 88 M CA 1.087 56.412 55.300 0.042 0.000 1.132 88 M CB -0.200 32.407 32.600 0.011 0.000 1.386 88 M HN 0.185 nan 8.290 nan 0.000 0.432 89 A N 2.030 124.874 122.820 0.039 0.000 1.870 89 A HA -0.232 4.089 4.320 0.002 0.000 0.219 89 A C -0.194 177.421 177.584 0.052 0.000 1.286 89 A CA 2.590 54.652 52.037 0.042 0.000 0.682 89 A CB -2.690 16.319 19.000 0.015 0.000 0.844 89 A HN 0.498 nan 8.150 nan 0.000 0.460 90 P HA -0.158 nan 4.420 nan 0.000 0.217 90 P C 1.604 178.931 177.300 0.045 0.000 1.148 90 P CA 2.022 65.144 63.100 0.036 0.000 0.834 90 P CB -0.332 31.386 31.700 0.029 0.000 0.783 91 V N 0.358 120.308 119.914 0.060 0.000 2.270 91 V HA -0.227 3.894 4.120 0.002 0.000 0.245 91 V C 2.966 179.079 176.094 0.030 0.000 1.043 91 V CA 2.231 64.566 62.300 0.058 0.000 1.014 91 V CB -1.133 30.748 31.823 0.097 0.000 0.645 91 V HN 0.057 nan 8.190 nan 0.000 0.447 92 M N -0.082 119.581 119.600 0.103 0.000 2.144 92 M HA -0.270 4.211 4.480 0.002 0.000 0.260 92 M C 2.283 178.587 176.300 0.008 0.000 1.067 92 M CA 2.240 57.550 55.300 0.017 0.000 1.095 92 M CB -0.189 32.619 32.600 0.347 0.000 1.365 92 M HN 0.284 nan 8.290 nan 0.000 0.406 93 R N 0.719 121.250 120.500 0.052 0.000 2.127 93 R HA -0.151 4.190 4.340 0.002 0.000 0.228 93 R C 1.926 178.305 176.300 0.132 0.000 1.125 93 R CA 2.504 58.660 56.100 0.093 0.000 0.904 93 R CB -0.997 29.340 30.300 0.062 0.000 0.831 93 R HN 0.404 nan 8.270 nan 0.000 0.431 94 R N -0.452 120.088 120.500 0.066 0.000 2.174 94 R HA -0.129 4.212 4.340 0.002 0.000 0.253 94 R C 2.098 178.402 176.300 0.006 0.000 1.165 94 R CA 1.621 57.744 56.100 0.037 0.000 0.984 94 R CB -0.502 29.805 30.300 0.013 0.000 0.873 94 R HN 0.179 nan 8.270 nan 0.000 0.456 95 V N -1.124 118.770 119.914 -0.033 0.000 2.871 95 V HA -0.160 3.961 4.120 0.002 0.000 0.256 95 V C 1.595 177.674 176.094 -0.025 0.000 1.082 95 V CA 1.054 63.293 62.300 -0.101 0.000 1.105 95 V CB -0.350 31.292 31.823 -0.302 0.000 0.713 95 V HN 0.454 nan 8.190 nan 0.000 0.473 96 W N 1.333 122.550 121.300 -0.139 0.000 2.501 96 W HA -0.016 4.645 4.660 0.002 0.000 0.309 96 W C 2.295 178.767 176.519 -0.079 0.000 1.165 96 W CA 1.291 58.575 57.345 -0.101 0.000 1.381 96 W CB -0.115 29.299 29.460 -0.076 0.000 1.142 96 W HN 0.203 nan 8.180 nan 0.000 0.509 97 E N -0.123 120.101 120.200 0.040 0.000 2.147 97 E HA -0.347 4.005 4.350 0.002 0.000 0.199 97 E C 1.317 177.771 176.600 -0.242 0.000 1.005 97 E CA 1.376 57.676 56.400 -0.167 0.000 0.810 97 E CB -0.420 29.291 29.700 0.018 0.000 0.736 97 E HN 0.322 nan 8.360 nan 0.000 0.460 98 Q N 0.379 120.087 119.800 -0.153 0.000 2.639 98 Q HA 0.111 4.452 4.340 0.002 0.000 0.301 98 Q C -0.597 175.305 176.000 -0.164 0.000 1.029 98 Q CA -0.063 55.659 55.803 -0.135 0.000 0.936 98 Q CB 0.035 28.724 28.738 -0.082 0.000 1.354 98 Q HN 0.102 nan 8.270 nan 0.000 0.417 99 M N 1.015 120.460 119.600 -0.258 0.000 2.658 99 M HA 0.508 4.989 4.480 0.002 0.000 0.295 99 M C -2.459 173.688 176.300 -0.255 0.000 1.248 99 M CA -2.227 52.930 55.300 -0.240 0.000 0.843 99 M CB 2.226 34.644 32.600 -0.304 0.000 1.749 99 M HN 0.040 nan 8.290 nan 0.000 0.464 100 P HA 0.017 nan 4.420 nan 0.000 0.276 100 P C -0.078 177.084 177.300 -0.231 0.000 1.243 100 P CA 0.209 63.211 63.100 -0.164 0.000 0.768 100 P CB 0.745 32.389 31.700 -0.093 0.000 0.856 101 D N 3.671 123.930 120.400 -0.235 0.000 2.242 101 D HA -0.167 4.474 4.640 0.002 0.000 0.190 101 D C -1.113 174.992 176.300 -0.324 0.000 1.012 101 D CA 1.553 55.389 54.000 -0.273 0.000 0.875 101 D CB -1.206 39.479 40.800 -0.191 0.000 0.922 101 D HN 0.344 nan 8.370 nan 0.000 0.448 102 P HA 0.077 nan 4.420 nan 0.000 0.249 102 P C -0.755 176.159 177.300 -0.644 0.000 1.737 102 P CA 0.347 63.201 63.100 -0.410 0.000 1.128 102 P CB -0.113 31.499 31.700 -0.148 0.000 1.942 103 K N 0.334 120.219 120.400 -0.858 0.000 2.378 103 K HA 0.636 4.957 4.320 0.002 0.000 0.244 103 K C -1.028 175.044 176.600 -0.879 0.000 1.039 103 K CA -1.003 54.911 56.287 -0.622 0.000 0.863 103 K CB 2.127 34.445 32.500 -0.303 0.000 1.326 103 K HN 0.111 nan 8.250 nan 0.000 0.460 104 W N -0.226 121.139 121.300 0.108 0.000 3.038 104 W HA 0.546 5.207 4.660 0.002 0.000 0.347 104 W C -1.345 175.255 176.519 0.135 0.000 1.219 104 W CA -0.867 56.545 57.345 0.112 0.000 1.142 104 W CB 2.131 31.623 29.460 0.053 0.000 1.484 104 W HN 0.249 nan 8.180 nan 0.000 0.586 105 V N 2.739 122.836 119.914 0.304 0.000 2.668 105 V HA 0.432 4.553 4.120 0.002 0.000 0.304 105 V C -0.511 175.619 176.094 0.060 0.000 1.071 105 V CA -0.659 61.731 62.300 0.151 0.000 0.894 105 V CB 2.161 34.007 31.823 0.039 0.000 1.008 105 V HN 0.323 nan 8.190 nan 0.000 0.425 106 I N 3.672 124.271 120.570 0.047 0.000 2.433 106 I HA 0.489 4.660 4.170 0.002 0.000 0.292 106 I C 0.204 176.314 176.117 -0.012 0.000 1.001 106 I CA -0.413 60.885 61.300 -0.004 0.000 1.119 106 I CB 2.397 40.410 38.000 0.022 0.000 1.289 106 I HN 0.712 nan 8.210 nan 0.000 0.438 107 S N 6.580 122.251 115.700 -0.048 0.000 2.422 107 S HA 0.498 4.969 4.470 0.002 0.000 0.298 107 S C -0.505 174.128 174.600 0.055 0.000 1.118 107 S CA -0.768 57.437 58.200 0.009 0.000 1.083 107 S CB 1.200 64.422 63.200 0.038 0.000 0.971 107 S HN 0.561 nan 8.310 nan 0.000 0.478 108 M N 5.380 125.006 119.600 0.043 0.000 2.146 108 M HA 0.542 5.023 4.480 0.002 0.000 0.352 108 M C 0.702 177.030 176.300 0.047 0.000 1.343 108 M CA 1.306 56.631 55.300 0.041 0.000 1.115 108 M CB -0.401 32.210 32.600 0.019 0.000 1.657 108 M HN 1.317 nan 8.290 nan 0.000 0.471 109 G N 3.501 112.334 108.800 0.056 0.000 2.907 109 G HA2 -0.087 3.874 3.960 0.002 0.000 0.242 109 G HA3 -0.087 3.874 3.960 0.002 0.000 0.242 109 G C 0.430 175.369 174.900 0.064 0.000 1.448 109 G CA -0.055 45.076 45.100 0.052 0.000 0.911 109 G HN 1.469 nan 8.290 nan 0.000 0.553 110 A N -0.441 122.412 122.820 0.055 0.000 1.953 110 A HA -0.170 4.151 4.320 0.002 0.000 0.212 110 A C 2.901 180.532 177.584 0.079 0.000 1.250 110 A CA 3.811 55.883 52.037 0.058 0.000 0.726 110 A CB -1.405 17.623 19.000 0.046 0.000 0.837 110 A HN 1.982 nan 8.150 nan 0.000 0.481 111 C N -1.359 118.006 119.300 0.108 0.000 2.343 111 C HA -0.273 4.189 4.460 0.002 0.000 0.264 111 C C 3.225 178.252 174.990 0.062 0.000 1.103 111 C CA 1.771 60.855 59.018 0.111 0.000 1.836 111 C CB -1.853 25.937 27.740 0.083 0.000 2.112 111 C HN 0.766 nan 8.230 nan 0.000 0.437 112 A N -0.234 122.617 122.820 0.051 0.000 1.840 112 A HA -0.069 4.252 4.320 0.002 0.000 0.214 112 A C 2.144 179.787 177.584 0.099 0.000 1.198 112 A CA 2.171 54.238 52.037 0.049 0.000 0.608 112 A CB -1.022 18.002 19.000 0.039 0.000 0.839 112 A HN 0.595 nan 8.150 nan 0.000 0.443 113 S N 0.377 116.161 115.700 0.140 0.000 2.482 113 S HA -0.093 4.378 4.470 0.002 0.000 0.226 113 S C 1.472 176.142 174.600 0.116 0.000 1.048 113 S CA 1.402 59.736 58.200 0.224 0.000 1.158 113 S CB -0.783 62.528 63.200 0.184 0.000 1.130 113 S HN 0.896 nan 8.310 nan 0.000 0.413 114 S N 0.412 116.140 115.700 0.046 0.000 2.738 114 S HA 0.587 5.058 4.470 0.002 0.000 0.284 114 S C 1.069 175.694 174.600 0.042 0.000 1.146 114 S CA -0.336 57.871 58.200 0.012 0.000 0.997 114 S CB 0.999 64.186 63.200 -0.021 0.000 1.081 114 S HN 0.500 nan 8.310 nan 0.000 0.553 115 G N -0.312 108.509 108.800 0.036 0.000 3.079 115 G HA2 0.407 4.368 3.960 0.002 0.000 0.205 115 G HA3 0.407 4.368 3.960 0.002 0.000 0.205 115 G C 1.025 175.990 174.900 0.109 0.000 1.203 115 G CA 0.097 45.236 45.100 0.064 0.000 0.929 115 G HN 1.545 nan 8.290 nan 0.000 0.498 116 G N 0.634 109.489 108.800 0.091 0.000 2.582 116 G HA2 -0.338 3.623 3.960 0.002 0.000 0.288 116 G HA3 -0.338 3.623 3.960 0.002 0.000 0.288 116 G C 1.037 175.908 174.900 -0.048 0.000 1.247 116 G CA 0.851 46.010 45.100 0.099 0.000 0.972 116 G HN 1.141 nan 8.290 nan 0.000 0.557 117 M N -1.075 118.346 119.600 -0.299 0.000 2.560 117 M HA 0.666 5.147 4.480 0.002 0.000 0.297 117 M C -0.492 175.418 176.300 -0.650 0.000 1.201 117 M CA 0.044 55.053 55.300 -0.485 0.000 0.973 117 M CB 0.212 32.446 32.600 -0.610 0.000 1.401 117 M HN 0.243 nan 8.290 nan 0.000 0.497 118 F N 1.027 120.966 119.950 -0.018 0.000 2.443 118 F HA 0.453 4.981 4.527 0.002 0.000 0.369 118 F C -0.617 175.173 175.800 -0.017 0.000 1.090 118 F CA -0.912 57.076 58.000 -0.020 0.000 1.129 118 F CB 0.383 39.361 39.000 -0.038 0.000 1.367 118 F HN 0.112 nan 8.300 nan 0.000 0.465 119 N N 4.781 123.549 118.700 0.113 0.000 2.469 119 N HA 0.311 5.052 4.740 0.002 0.000 0.239 119 N C -0.926 174.649 175.510 0.109 0.000 1.053 119 N CA -0.351 52.750 53.050 0.085 0.000 0.937 119 N CB 0.322 38.837 38.487 0.047 0.000 1.163 119 N HN 0.594 nan 8.380 nan 0.000 0.509 120 N N 0.566 119.330 118.700 0.105 0.000 3.127 120 N HA -0.029 4.712 4.740 0.002 0.000 0.239 120 N C 0.289 175.854 175.510 0.092 0.000 1.407 120 N CA -0.644 52.493 53.050 0.145 0.000 0.891 120 N CB 0.402 38.983 38.487 0.157 0.000 1.447 120 N HN 0.247 nan 8.380 nan 0.000 0.507 121 Y N -1.146 119.168 120.300 0.024 0.000 2.298 121 Y HA 0.055 4.606 4.550 0.002 0.000 0.287 121 Y C 2.061 177.964 175.900 0.006 0.000 1.164 121 Y CA 1.446 59.555 58.100 0.014 0.000 1.229 121 Y CB -1.138 37.328 38.460 0.010 0.000 0.977 121 Y HN 0.670 nan 8.280 nan 0.000 0.538 122 A N 1.229 123.517 122.820 -0.887 0.000 1.897 122 A HA 0.149 4.470 4.320 0.002 0.000 0.215 122 A C 1.158 178.549 177.584 -0.322 0.000 1.181 122 A CA 0.991 52.592 52.037 -0.726 0.000 0.620 122 A CB -0.528 17.971 19.000 -0.835 0.000 0.821 122 A HN 0.417 nan 8.150 nan 0.000 0.443 123 I N -0.262 120.180 120.570 -0.214 0.000 2.750 123 I HA 0.306 4.477 4.170 0.002 0.000 0.308 123 I C -0.627 175.458 176.117 -0.054 0.000 1.016 123 I CA -1.108 60.116 61.300 -0.127 0.000 1.098 123 I CB 2.102 40.029 38.000 -0.122 0.000 1.279 123 I HN -0.127 nan 8.210 nan 0.000 0.454 124 V N 4.221 124.111 119.914 -0.039 0.000 2.686 124 V HA 0.022 4.144 4.120 0.002 0.000 0.295 124 V C 0.954 177.053 176.094 0.009 0.000 1.055 124 V CA -0.373 61.920 62.300 -0.011 0.000 1.050 124 V CB 1.073 32.890 31.823 -0.010 0.000 0.984 124 V HN 0.739 nan 8.190 nan 0.000 0.482 125 Q N 2.071 121.881 119.800 0.017 0.000 2.297 125 Q HA 0.047 4.388 4.340 0.002 0.000 0.204 125 Q C 0.599 176.618 176.000 0.032 0.000 0.962 125 Q CA 0.792 56.611 55.803 0.027 0.000 0.879 125 Q CB -0.069 28.682 28.738 0.022 0.000 0.947 125 Q HN 0.768 nan 8.270 nan 0.000 0.462 126 N N -0.823 117.898 118.700 0.035 0.000 2.839 126 N HA 0.013 4.754 4.740 0.002 0.000 0.258 126 N C 0.404 175.946 175.510 0.054 0.000 1.150 126 N CA -0.022 53.066 53.050 0.062 0.000 0.957 126 N CB 1.140 39.668 38.487 0.069 0.000 1.560 126 N HN -0.282 nan 8.380 nan 0.000 0.588 127 V N 2.056 122.003 119.914 0.055 0.000 2.428 127 V HA -0.260 3.861 4.120 0.002 0.000 0.255 127 V C 1.697 177.774 176.094 -0.028 0.000 1.080 127 V CA 2.268 64.574 62.300 0.011 0.000 1.083 127 V CB -0.468 31.362 31.823 0.012 0.000 0.665 127 V HN 0.695 nan 8.190 nan 0.000 0.461 128 D N -0.309 120.103 120.400 0.021 0.000 2.403 128 D HA -0.103 4.538 4.640 0.002 0.000 0.227 128 D C 2.000 178.278 176.300 -0.037 0.000 0.995 128 D CA 0.948 54.940 54.000 -0.013 0.000 0.928 128 D CB -0.076 40.793 40.800 0.115 0.000 0.887 128 D HN 0.429 nan 8.370 nan 0.000 0.529 129 S N -1.298 114.386 115.700 -0.027 0.000 2.562 129 S HA 0.003 4.474 4.470 0.002 0.000 0.221 129 S C 1.669 176.229 174.600 -0.067 0.000 0.975 129 S CA 0.646 58.827 58.200 -0.031 0.000 0.918 129 S CB 0.512 63.706 63.200 -0.010 0.000 0.772 129 S HN 0.401 nan 8.310 nan 0.000 0.531 130 V N -1.683 118.161 119.914 -0.116 0.000 3.161 130 V HA 0.449 4.570 4.120 0.002 0.000 0.221 130 V C 0.446 176.330 176.094 -0.350 0.000 1.296 130 V CA -0.013 62.188 62.300 -0.164 0.000 1.306 130 V CB -0.160 31.594 31.823 -0.115 0.000 1.171 130 V HN 0.202 nan 8.190 nan 0.000 0.513 131 V N -0.867 118.778 119.914 -0.448 0.000 2.417 131 V HA 0.729 4.850 4.120 0.002 0.000 0.291 131 V C -2.952 172.800 176.094 -0.571 0.000 1.024 131 V CA -2.672 59.101 62.300 -0.877 0.000 0.861 131 V CB 0.692 31.915 31.823 -0.999 0.000 0.985 131 V HN 0.273 nan 8.190 nan 0.000 0.436 132 P HA 0.141 nan 4.420 nan 0.000 0.261 132 P C -0.352 176.841 177.300 -0.178 0.000 1.183 132 P CA 0.380 63.339 63.100 -0.234 0.000 0.761 132 P CB 0.697 32.325 31.700 -0.119 0.000 0.785 133 V N 4.105 123.916 119.914 -0.172 0.000 2.539 133 V HA 0.162 4.283 4.120 0.002 0.000 0.292 133 V C 0.930 176.906 176.094 -0.196 0.000 1.045 133 V CA 0.129 62.277 62.300 -0.253 0.000 0.945 133 V CB 1.642 33.129 31.823 -0.559 0.000 0.993 133 V HN 0.548 nan 8.190 nan 0.000 0.464 134 D N 1.807 122.141 120.400 -0.109 0.000 2.394 134 D HA 0.150 4.791 4.640 0.002 0.000 0.226 134 D C -0.081 176.186 176.300 -0.056 0.000 0.990 134 D CA 1.034 55.038 54.000 0.006 0.000 0.902 134 D CB 1.435 42.359 40.800 0.207 0.000 1.038 134 D HN 0.344 nan 8.370 nan 0.000 0.499 135 V N 1.521 121.355 119.914 -0.133 0.000 2.612 135 V HA 0.236 4.357 4.120 0.002 0.000 0.301 135 V C -1.299 174.728 176.094 -0.111 0.000 1.059 135 V CA -0.896 61.360 62.300 -0.073 0.000 0.886 135 V CB 1.619 33.433 31.823 -0.015 0.000 1.007 135 V HN -0.038 nan 8.190 nan 0.000 0.426 136 Y N 2.856 123.184 120.300 0.045 0.000 2.334 136 Y HA 0.658 5.209 4.550 0.002 0.000 0.328 136 Y C 0.219 176.146 175.900 0.046 0.000 1.130 136 Y CA -0.746 57.378 58.100 0.040 0.000 1.163 136 Y CB 1.946 40.425 38.460 0.032 0.000 1.207 136 Y HN 0.415 nan 8.280 nan 0.000 0.471 137 V N 6.096 126.126 119.914 0.193 0.000 2.349 137 V HA 0.369 4.491 4.120 0.002 0.000 0.284 137 V C -2.065 174.089 176.094 0.100 0.000 1.014 137 V CA -2.668 59.711 62.300 0.131 0.000 0.826 137 V CB 1.734 33.617 31.823 0.099 0.000 1.009 137 V HN 0.668 nan 8.190 nan 0.000 0.431 138 P HA 0.110 nan 4.420 nan 0.000 0.297 138 P C 0.436 177.750 177.300 0.023 0.000 1.544 138 P CA 0.563 63.688 63.100 0.040 0.000 0.798 138 P CB -0.287 31.427 31.700 0.023 0.000 1.757 139 G N -1.183 107.634 108.800 0.029 0.000 2.887 139 G HA2 0.478 4.439 3.960 0.002 0.000 0.277 139 G HA3 0.478 4.439 3.960 0.002 0.000 0.277 139 G C -1.128 173.783 174.900 0.018 0.000 1.346 139 G CA -0.559 44.550 45.100 0.016 0.000 1.058 139 G HN 0.322 nan 8.290 nan 0.000 0.535 140 C N 1.545 120.852 119.300 0.012 0.000 2.299 140 C HA 0.363 4.824 4.460 0.002 0.000 0.344 140 C C -2.597 172.401 174.990 0.013 0.000 0.710 140 C CA -1.166 57.862 59.018 0.018 0.000 0.785 140 C CB -1.036 26.714 27.740 0.016 0.000 1.371 140 C HN 0.734 nan 8.230 nan 0.000 0.728 141 P HA 0.598 nan 4.420 nan 0.000 0.293 141 P C -2.883 174.421 177.300 0.006 0.000 1.291 141 P CA -1.130 61.976 63.100 0.011 0.000 0.867 141 P CB 1.535 33.239 31.700 0.007 0.000 1.074 142 P HA 0.158 nan 4.420 nan 0.000 0.271 142 P C 0.072 177.374 177.300 0.003 0.000 1.220 142 P CA -0.160 62.944 63.100 0.006 0.000 0.768 142 P CB 0.889 32.598 31.700 0.016 0.000 0.848 143 R N 4.012 124.509 120.500 -0.003 0.000 2.644 143 R HA -0.089 4.252 4.340 0.002 0.000 0.265 143 R C -1.349 174.952 176.300 0.002 0.000 0.985 143 R CA -0.627 55.471 56.100 -0.004 0.000 1.097 143 R CB -0.720 29.573 30.300 -0.010 0.000 0.931 143 R HN 0.409 nan 8.270 nan 0.000 0.419 144 P HA -0.230 nan 4.420 nan 0.000 0.215 144 P C 0.518 177.826 177.300 0.014 0.000 1.163 144 P CA 1.471 64.574 63.100 0.005 0.000 0.894 144 P CB 0.184 31.884 31.700 0.001 0.000 0.791 145 E N -0.374 119.834 120.200 0.012 0.000 2.147 145 E HA -0.230 4.122 4.350 0.002 0.000 0.199 145 E C 2.053 178.679 176.600 0.044 0.000 1.005 145 E CA 1.694 58.108 56.400 0.024 0.000 0.810 145 E CB -1.244 28.462 29.700 0.010 0.000 0.736 145 E HN 0.216 nan 8.360 nan 0.000 0.460 146 A N 1.317 124.152 122.820 0.026 0.000 1.883 146 A HA -0.197 4.125 4.320 0.002 0.000 0.217 146 A C 2.127 179.764 177.584 0.087 0.000 1.186 146 A CA 1.449 53.508 52.037 0.037 0.000 0.624 146 A CB -0.722 18.287 19.000 0.015 0.000 0.822 146 A HN 0.315 nan 8.150 nan 0.000 0.444 147 L N -0.664 120.593 121.223 0.056 0.000 2.042 147 L HA -0.185 4.156 4.340 0.002 0.000 0.210 147 L C 2.325 179.226 176.870 0.052 0.000 1.076 147 L CA 2.147 57.017 54.840 0.050 0.000 0.749 147 L CB -0.933 41.141 42.059 0.024 0.000 0.893 147 L HN 0.339 nan 8.230 nan 0.000 0.432 148 I N -0.211 120.390 120.570 0.052 0.000 2.052 148 I HA -0.372 3.799 4.170 0.002 0.000 0.235 148 I C 2.503 178.656 176.117 0.060 0.000 1.046 148 I CA 1.848 63.172 61.300 0.040 0.000 1.308 148 I CB -1.177 36.847 38.000 0.041 0.000 1.031 148 I HN 0.307 nan 8.210 nan 0.000 0.395 149 Y N 1.348 121.632 120.300 -0.026 0.000 2.271 149 Y HA -0.371 4.180 4.550 0.002 0.000 0.284 149 Y C 2.287 178.169 175.900 -0.030 0.000 1.189 149 Y CA 1.631 59.714 58.100 -0.029 0.000 1.229 149 Y CB -0.457 37.990 38.460 -0.021 0.000 0.973 149 Y HN 0.202 nan 8.280 nan 0.000 0.537 150 A N -0.089 122.803 122.820 0.119 0.000 1.858 150 A HA -0.188 4.134 4.320 0.002 0.000 0.216 150 A C 2.389 179.930 177.584 -0.073 0.000 1.190 150 A CA 2.667 54.731 52.037 0.045 0.000 0.617 150 A CB -1.627 17.416 19.000 0.070 0.000 0.827 150 A HN 0.645 nan 8.150 nan 0.000 0.443 151 V N -2.326 117.545 119.914 -0.071 0.000 2.490 151 V HA -0.275 3.846 4.120 0.002 0.000 0.250 151 V C 2.279 178.265 176.094 -0.181 0.000 1.061 151 V CA 2.253 64.485 62.300 -0.112 0.000 1.064 151 V CB -1.040 30.731 31.823 -0.086 0.000 0.670 151 V HN 0.507 nan 8.190 nan 0.000 0.461 152 M N -0.310 119.166 119.600 -0.207 0.000 2.144 152 M HA -0.238 4.243 4.480 0.002 0.000 0.260 152 M C 2.428 178.541 176.300 -0.312 0.000 1.067 152 M CA 2.536 57.676 55.300 -0.266 0.000 1.095 152 M CB -0.487 31.924 32.600 -0.314 0.000 1.365 152 M HN 0.398 nan 8.290 nan 0.000 0.406 153 Q N 0.440 120.029 119.800 -0.352 0.000 2.123 153 Q HA -0.114 4.227 4.340 0.002 0.000 0.199 153 Q C 1.825 177.700 176.000 -0.208 0.000 0.966 153 Q CA 1.160 56.788 55.803 -0.292 0.000 0.845 153 Q CB -0.285 28.301 28.738 -0.254 0.000 0.907 153 Q HN 0.457 nan 8.270 nan 0.000 0.439 154 L N 0.191 121.292 121.223 -0.202 0.000 2.046 154 L HA -0.178 4.163 4.340 0.002 0.000 0.208 154 L C 2.139 178.817 176.870 -0.320 0.000 1.077 154 L CA 1.928 56.629 54.840 -0.231 0.000 0.747 154 L CB -0.774 41.147 42.059 -0.229 0.000 0.896 154 L HN 0.296 nan 8.230 nan 0.000 0.432 155 Q N -0.116 119.502 119.800 -0.304 0.000 1.956 155 Q HA -0.276 4.066 4.340 0.002 0.000 0.208 155 Q C 2.075 177.907 176.000 -0.281 0.000 0.998 155 Q CA 2.421 58.033 55.803 -0.319 0.000 0.855 155 Q CB -0.161 28.412 28.738 -0.276 0.000 0.928 155 Q HN 0.508 nan 8.270 nan 0.000 0.418 156 K N 0.174 120.430 120.400 -0.240 0.000 2.520 156 K HA -0.169 4.152 4.320 0.002 0.000 0.197 156 K C 1.767 178.280 176.600 -0.145 0.000 1.043 156 K CA 0.821 56.993 56.287 -0.191 0.000 0.944 156 K CB 0.019 32.406 32.500 -0.189 0.000 0.770 156 K HN 0.136 nan 8.250 nan 0.000 0.480 157 K N 0.958 121.267 120.400 -0.151 0.000 2.214 157 K HA -0.056 4.265 4.320 0.002 0.000 0.201 157 K C 2.006 178.577 176.600 -0.048 0.000 1.049 157 K CA 0.583 56.824 56.287 -0.077 0.000 0.978 157 K CB 0.285 32.754 32.500 -0.052 0.000 0.842 157 K HN 0.034 nan 8.250 nan 0.000 0.474 158 V N 0.007 119.828 119.914 -0.154 0.000 2.546 158 V HA -0.240 3.881 4.120 0.002 0.000 0.254 158 V C 1.969 178.055 176.094 -0.012 0.000 1.076 158 V CA 1.553 63.791 62.300 -0.102 0.000 1.087 158 V CB -0.745 30.805 31.823 -0.455 0.000 0.674 158 V HN 0.240 nan 8.190 nan 0.000 0.470 159 R N 1.049 121.514 120.500 -0.058 0.000 2.066 159 R HA 0.217 4.559 4.340 0.002 0.000 0.232 159 R C 2.134 178.466 176.300 0.054 0.000 1.131 159 R CA 1.389 57.492 56.100 0.004 0.000 0.955 159 R CB -0.601 29.685 30.300 -0.023 0.000 0.851 159 R HN 0.763 nan 8.270 nan 0.000 0.432 160 G N -0.054 108.771 108.800 0.043 0.000 2.179 160 G HA2 -0.268 3.693 3.960 0.002 0.000 0.220 160 G HA3 -0.268 3.693 3.960 0.002 0.000 0.220 160 G C 0.617 175.573 174.900 0.094 0.000 0.990 160 G CA 0.186 45.338 45.100 0.087 0.000 0.646 160 G HN 0.363 nan 8.290 nan 0.000 0.517 161 Q N -0.072 119.753 119.800 0.041 0.000 2.515 161 Q HA 0.437 4.778 4.340 0.002 0.000 0.212 161 Q C 1.136 177.066 176.000 -0.117 0.000 0.970 161 Q CA 0.871 56.682 55.803 0.014 0.000 0.941 161 Q CB 0.334 29.080 28.738 0.014 0.000 0.998 161 Q HN 0.938 nan 8.270 nan 0.000 0.518 162 A N 1.083 123.834 122.820 -0.114 0.000 2.893 162 A HA 0.419 4.740 4.320 0.002 0.000 0.333 162 A C -1.084 176.422 177.584 -0.129 0.000 1.152 162 A CA -0.801 51.106 52.037 -0.216 0.000 0.782 162 A CB -0.150 18.759 19.000 -0.152 0.000 1.108 162 A HN 0.281 nan 8.150 nan 0.000 0.469 163 Y N -0.473 119.841 120.300 0.024 0.000 2.323 163 Y HA 0.641 5.192 4.550 0.002 0.000 0.331 163 Y C 0.495 176.413 175.900 0.030 0.000 1.092 163 Y CA -1.146 56.973 58.100 0.031 0.000 1.150 163 Y CB 0.868 39.348 38.460 0.033 0.000 1.200 163 Y HN 0.469 nan 8.280 nan 0.000 0.472 164 N N 0.611 119.397 118.700 0.143 0.000 2.486 164 N HA -0.055 4.687 4.740 0.002 0.000 0.242 164 N C 1.100 176.676 175.510 0.110 0.000 1.083 164 N CA 0.038 53.136 53.050 0.080 0.000 0.844 164 N CB 0.456 38.953 38.487 0.016 0.000 1.527 164 N HN 0.599 nan 8.380 nan 0.000 0.462 165 E N 1.965 122.229 120.200 0.107 0.000 2.081 165 E HA 0.071 4.422 4.350 0.002 0.000 0.213 165 E C 1.227 177.877 176.600 0.084 0.000 0.921 165 E CA 0.569 57.020 56.400 0.085 0.000 0.936 165 E CB -0.285 29.456 29.700 0.067 0.000 0.981 165 E HN -0.013 nan 8.360 nan 0.000 0.502 166 R N -0.101 120.441 120.500 0.070 0.000 2.438 166 R HA -0.172 4.169 4.340 0.002 0.000 0.227 166 R C 0.505 176.842 176.300 0.061 0.000 1.153 166 R CA 1.030 57.163 56.100 0.056 0.000 1.059 166 R CB -0.539 29.788 30.300 0.044 0.000 0.831 166 R HN 0.509 nan 8.270 nan 0.000 0.487 167 G N -0.269 108.587 108.800 0.094 0.000 2.144 167 G HA2 -0.240 3.721 3.960 0.002 0.000 0.218 167 G HA3 -0.240 3.721 3.960 0.002 0.000 0.218 167 G C -0.337 174.599 174.900 0.061 0.000 0.988 167 G CA -0.012 45.149 45.100 0.102 0.000 0.659 167 G HN 0.470 nan 8.290 nan 0.000 0.522 168 E N 0.182 120.432 120.200 0.084 0.000 2.319 168 E HA 0.460 4.811 4.350 0.002 0.000 0.268 168 E C 0.443 177.098 176.600 0.090 0.000 1.050 168 E CA -0.887 55.537 56.400 0.040 0.000 0.878 168 E CB 0.637 30.369 29.700 0.052 0.000 1.066 168 E HN 0.019 nan 8.360 nan 0.000 0.406 169 R N 2.209 122.702 120.500 -0.011 0.000 2.316 169 R HA 0.209 4.550 4.340 0.002 0.000 0.314 169 R C -0.553 175.831 176.300 0.140 0.000 1.069 169 R CA -0.090 56.046 56.100 0.060 0.000 0.959 169 R CB -0.044 30.231 30.300 -0.040 0.000 0.987 169 R HN 0.433 nan 8.270 nan 0.000 0.446 170 L N 6.601 127.951 121.223 0.212 0.000 2.292 170 L HA 0.343 4.685 4.340 0.002 0.000 0.284 170 L C -1.500 175.450 176.870 0.133 0.000 1.065 170 L CA -1.766 53.166 54.840 0.152 0.000 0.806 170 L CB 1.460 43.605 42.059 0.144 0.000 1.175 170 L HN 0.361 nan 8.230 nan 0.000 0.431 171 P HA 0.168 nan 4.420 nan 0.000 0.272 171 P C -2.509 174.879 177.300 0.146 0.000 1.240 171 P CA -1.239 61.931 63.100 0.116 0.000 0.791 171 P CB 0.472 32.231 31.700 0.099 0.000 0.978 172 P HA -0.009 nan 4.420 nan 0.000 0.228 172 P C 0.598 178.149 177.300 0.418 0.000 1.166 172 P CA 0.501 63.758 63.100 0.261 0.000 0.812 172 P CB 0.119 31.966 31.700 0.246 0.000 0.857 173 V N -3.604 116.448 119.914 0.230 0.000 3.420 173 V HA 0.876 4.997 4.120 0.002 0.000 0.295 173 V C -0.448 175.690 176.094 0.073 0.000 1.201 173 V CA -1.282 61.068 62.300 0.082 0.000 0.995 173 V CB 0.581 32.351 31.823 -0.089 0.000 1.244 173 V HN -0.100 nan 8.190 nan 0.000 0.466 174 A N 0.003 122.823 122.820 -0.000 0.000 2.545 174 A HA 1.015 5.336 4.320 0.002 0.000 0.300 174 A C -0.038 177.586 177.584 0.068 0.000 1.252 174 A CA 0.198 52.265 52.037 0.051 0.000 0.753 174 A CB 0.021 19.058 19.000 0.061 0.000 1.144 174 A HN 2.788 nan 8.150 nan 0.000 0.457 175 A N 0.000 122.855 122.820 0.058 0.000 2.254 175 A HA 0.000 4.321 4.320 0.002 0.000 0.244 175 A CA 0.000 52.076 52.037 0.065 0.000 0.836 175 A CB 0.000 19.061 19.000 0.102 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486