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 2a0k_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHHHHHXRKI YIAGPAVFNP DXGASYYNKV RELLKKENVX PLIPTDNEAT DATA SEQUENCE EALDIRQKNI QXIKDCDAVI ADLSPFRGHE PDCGTAFEVG CAAALNKXVL DATA SEQUENCE TFTSDRRNXR EKYGSGVDKD NLRVEGFGLP FNLXLYDGVE VFDSFESAFK DATA SEQUENCE YFLANFPS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.356 175.328 0.046 0.000 0.993 3 H CA 0.000 56.049 56.048 0.001 0.000 1.023 3 H CB 0.000 29.715 29.762 -0.078 0.000 1.292 4 H N 0.108 119.350 119.070 0.287 0.000 2.756 4 H HA -0.172 4.380 4.556 -0.007 0.000 0.315 4 H C -0.160 175.247 175.328 0.132 0.000 1.210 4 H CA 0.766 56.920 56.048 0.177 0.000 1.150 4 H CB -1.494 28.338 29.762 0.117 0.000 1.463 4 H HN 0.440 nan 8.280 nan 0.000 0.427 5 H N 0.036 119.188 119.070 0.137 0.000 2.690 5 H HA 0.088 4.640 4.556 -0.007 0.000 0.365 5 H C 1.065 176.500 175.328 0.178 0.000 1.142 5 H CA -0.007 56.125 56.048 0.140 0.000 1.417 5 H CB 0.438 30.258 29.762 0.096 0.000 1.446 5 H HN 0.441 nan 8.280 nan 0.000 0.599 6 H N 1.872 121.076 119.070 0.223 0.000 3.001 6 H HA -0.053 4.500 4.556 -0.006 0.000 0.334 6 H C -0.657 174.814 175.328 0.237 0.000 1.034 6 H CA 0.200 56.363 56.048 0.192 0.000 1.420 6 H CB 0.239 30.082 29.762 0.135 0.000 1.405 6 H HN 0.693 nan 8.280 nan 0.000 0.593 7 H N 3.763 122.520 119.070 -0.522 0.000 2.511 7 H HA 0.166 4.718 4.556 -0.007 0.000 0.328 7 H C -0.408 174.648 175.328 -0.454 0.000 1.044 7 H CA -0.647 55.209 56.048 -0.322 0.000 1.212 7 H CB 0.346 30.030 29.762 -0.129 0.000 1.428 7 H HN 0.756 nan 8.280 nan 0.000 0.483 11 K N 2.516 122.905 120.400 -0.018 0.000 2.468 11 K HA 0.581 4.897 4.320 -0.006 0.000 0.252 11 K C -0.968 175.574 176.600 -0.097 0.000 0.932 11 K CA -0.624 55.638 56.287 -0.043 0.000 0.794 11 K CB 2.385 34.893 32.500 0.013 0.000 1.241 11 K HN 0.344 nan 8.250 nan 0.000 0.428 12 I N 2.639 123.133 120.570 -0.127 0.000 2.466 12 I HA 0.215 4.381 4.170 -0.006 0.000 0.289 12 I C -0.927 175.204 176.117 0.023 0.000 1.026 12 I CA -1.104 60.117 61.300 -0.132 0.000 1.078 12 I CB 1.181 39.002 38.000 -0.298 0.000 1.249 12 I HN 0.561 nan 8.210 nan 0.000 0.429 13 Y N 7.405 127.687 120.300 -0.030 0.000 2.377 13 Y HA 0.319 4.866 4.550 -0.005 0.000 0.330 13 Y C -0.107 175.839 175.900 0.076 0.000 1.108 13 Y CA -0.401 57.707 58.100 0.013 0.000 1.308 13 Y CB 0.632 39.104 38.460 0.019 0.000 1.216 13 Y HN 0.295 nan 8.280 nan 0.000 0.518 14 I N 7.424 127.707 120.570 -0.479 0.000 2.316 14 I HA 0.312 4.479 4.170 -0.006 0.000 0.286 14 I C 0.219 176.130 176.117 -0.343 0.000 1.107 14 I CA -0.536 60.664 61.300 -0.168 0.000 1.219 14 I CB -0.643 37.375 38.000 0.029 0.000 1.455 14 I HN 0.702 nan 8.210 nan 0.000 0.498 15 A N 4.091 126.768 122.820 -0.238 0.000 2.310 15 A HA 0.906 5.222 4.320 -0.006 0.000 0.299 15 A C 0.527 178.077 177.584 -0.056 0.000 1.147 15 A CA 0.036 51.979 52.037 -0.157 0.000 0.818 15 A CB 0.982 20.029 19.000 0.078 0.000 1.096 15 A HN 0.902 nan 8.150 nan 0.000 0.495 16 G N 1.323 110.045 108.800 -0.130 0.000 2.350 16 G HA2 0.386 4.342 3.960 -0.006 0.000 0.305 16 G HA3 0.386 4.342 3.960 -0.006 0.000 0.305 16 G C -2.918 171.772 174.900 -0.350 0.000 1.479 16 G CA -0.056 44.900 45.100 -0.241 0.000 0.949 16 G HN 0.448 nan 8.290 nan 0.000 0.651 17 P HA 0.219 nan 4.420 nan 0.000 0.255 17 P C 1.542 178.594 177.300 -0.413 0.000 1.301 17 P CA 0.807 63.630 63.100 -0.461 0.000 0.817 17 P CB 0.539 31.804 31.700 -0.725 0.000 1.259 18 A N 0.568 123.060 122.820 -0.547 0.000 1.986 18 A HA -0.173 4.143 4.320 -0.006 0.000 0.220 18 A C 2.237 179.557 177.584 -0.440 0.000 1.171 18 A CA 1.654 53.342 52.037 -0.582 0.000 0.640 18 A CB -1.670 16.693 19.000 -1.062 0.000 0.811 18 A HN 0.183 nan 8.150 nan 0.000 0.451 19 V N -1.094 118.532 119.914 -0.480 0.000 2.660 19 V HA -0.235 3.881 4.120 -0.006 0.000 0.257 19 V C 1.851 177.691 176.094 -0.423 0.000 1.088 19 V CA 2.080 64.129 62.300 -0.419 0.000 1.106 19 V CB -0.699 30.805 31.823 -0.532 0.000 0.686 19 V HN 0.617 nan 8.190 nan 0.000 0.481 20 F N -0.369 119.540 119.950 -0.068 0.000 2.765 20 F HA 0.252 4.775 4.527 -0.005 0.000 0.302 20 F C 1.142 176.957 175.800 0.024 0.000 1.111 20 F CA -0.585 57.421 58.000 0.011 0.000 1.359 20 F CB -0.300 38.756 39.000 0.093 0.000 1.097 20 F HN 0.169 nan 8.300 nan 0.000 0.577 21 N N 1.879 120.628 118.700 0.083 0.000 2.416 21 N HA -0.003 4.733 4.740 -0.006 0.000 0.246 21 N C -1.410 174.131 175.510 0.051 0.000 1.260 21 N CA -1.035 52.044 53.050 0.049 0.000 0.897 21 N CB 0.214 38.684 38.487 -0.028 0.000 1.110 21 N HN -0.109 nan 8.380 nan 0.000 0.439 22 P HA -0.147 nan 4.420 nan 0.000 0.217 22 P C 0.011 177.329 177.300 0.028 0.000 1.151 22 P CA 1.366 64.490 63.100 0.039 0.000 0.849 22 P CB 0.077 31.794 31.700 0.028 0.000 0.787 26 A N 1.705 124.540 122.820 0.025 0.000 1.884 26 A HA -0.093 4.223 4.320 -0.006 0.000 0.219 26 A C 2.780 180.370 177.584 0.010 0.000 1.197 26 A CA 3.378 55.456 52.037 0.068 0.000 0.637 26 A CB -0.913 18.112 19.000 0.041 0.000 0.827 26 A HN 1.339 nan 8.150 nan 0.000 0.450 27 S N -1.931 113.754 115.700 -0.025 0.000 2.368 27 S HA -0.228 4.238 4.470 -0.006 0.000 0.225 27 S C 1.966 176.523 174.600 -0.072 0.000 1.030 27 S CA 1.529 59.706 58.200 -0.038 0.000 0.999 27 S CB -0.841 62.345 63.200 -0.023 0.000 0.844 27 S HN 0.633 nan 8.310 nan 0.000 0.459 28 Y N 1.557 121.705 120.300 -0.253 0.000 2.114 28 Y HA -0.130 4.418 4.550 -0.003 0.000 0.284 28 Y C 2.167 177.862 175.900 -0.342 0.000 1.143 28 Y CA 1.689 59.582 58.100 -0.345 0.000 1.135 28 Y CB -0.706 37.459 38.460 -0.492 0.000 0.980 28 Y HN 0.217 nan 8.280 nan 0.000 0.499 29 Y N 0.370 120.624 120.300 -0.078 0.000 2.224 29 Y HA -0.219 4.326 4.550 -0.009 0.000 0.289 29 Y C 2.323 178.074 175.900 -0.248 0.000 1.146 29 Y CA 1.286 59.271 58.100 -0.193 0.000 1.182 29 Y CB -1.080 37.327 38.460 -0.089 0.000 0.983 29 Y HN 0.221 nan 8.280 nan 0.000 0.524 30 N N 0.415 119.087 118.700 -0.047 0.000 2.120 30 N HA -0.144 4.592 4.740 -0.006 0.000 0.188 30 N C 1.686 177.091 175.510 -0.174 0.000 1.024 30 N CA 1.362 54.357 53.050 -0.091 0.000 0.852 30 N CB -0.332 38.118 38.487 -0.060 0.000 1.003 30 N HN 0.353 nan 8.380 nan 0.000 0.424 31 K N 0.343 120.596 120.400 -0.245 0.000 2.057 31 K HA -0.038 4.278 4.320 -0.006 0.000 0.207 31 K C 1.996 178.339 176.600 -0.428 0.000 1.049 31 K CA 0.813 56.917 56.287 -0.306 0.000 0.931 31 K CB -0.202 32.096 32.500 -0.336 0.000 0.714 31 K HN -0.046 nan 8.250 nan 0.000 0.440 32 V N 1.496 121.031 119.914 -0.631 0.000 2.255 32 V HA -0.281 3.835 4.120 -0.006 0.000 0.247 32 V C 2.262 178.097 176.094 -0.432 0.000 1.051 32 V CA 1.747 63.584 62.300 -0.772 0.000 1.018 32 V CB -0.491 30.784 31.823 -0.912 0.000 0.641 32 V HN 0.298 nan 8.190 nan 0.000 0.445 33 R N -0.281 120.046 120.500 -0.287 0.000 2.083 33 R HA -0.242 4.094 4.340 -0.006 0.000 0.237 33 R C 2.411 178.614 176.300 -0.162 0.000 1.137 33 R CA 2.029 58.016 56.100 -0.189 0.000 0.951 33 R CB -0.394 29.829 30.300 -0.128 0.000 0.851 33 R HN 0.633 nan 8.270 nan 0.000 0.434 34 E N 0.605 120.711 120.200 -0.157 0.000 2.110 34 E HA -0.198 4.148 4.350 -0.006 0.000 0.193 34 E C 1.938 178.477 176.600 -0.101 0.000 0.988 34 E CA 0.824 57.159 56.400 -0.109 0.000 0.804 34 E CB 0.055 29.697 29.700 -0.097 0.000 0.745 34 E HN 0.110 nan 8.360 nan 0.000 0.458 35 L N 0.328 121.457 121.223 -0.157 0.000 2.056 35 L HA -0.126 4.210 4.340 -0.006 0.000 0.207 35 L C 2.049 178.842 176.870 -0.130 0.000 1.078 35 L CA 1.251 56.017 54.840 -0.123 0.000 0.749 35 L CB -0.240 41.710 42.059 -0.183 0.000 0.901 35 L HN 0.175 nan 8.230 nan 0.000 0.433 36 L N -0.576 120.479 121.223 -0.281 0.000 2.156 36 L HA -0.104 4.232 4.340 -0.006 0.000 0.208 36 L C 2.438 179.299 176.870 -0.016 0.000 1.095 36 L CA 1.335 56.038 54.840 -0.229 0.000 0.770 36 L CB -0.908 40.965 42.059 -0.311 0.000 0.914 36 L HN 0.223 nan 8.230 nan 0.000 0.439 37 K N 0.454 120.829 120.400 -0.042 0.000 2.113 37 K HA -0.201 4.115 4.320 -0.006 0.000 0.208 37 K C 1.948 178.568 176.600 0.034 0.000 1.047 37 K CA 1.559 57.842 56.287 -0.008 0.000 0.928 37 K CB -0.076 32.408 32.500 -0.027 0.000 0.716 37 K HN 0.181 nan 8.250 nan 0.000 0.446 38 K N 0.082 120.513 120.400 0.052 0.000 2.209 38 K HA -0.102 4.214 4.320 -0.006 0.000 0.204 38 K C 0.957 177.620 176.600 0.104 0.000 1.048 38 K CA 1.272 57.603 56.287 0.073 0.000 0.940 38 K CB 0.083 32.635 32.500 0.086 0.000 0.729 38 K HN 0.193 nan 8.250 nan 0.000 0.451 39 E N 0.192 120.488 120.200 0.161 0.000 2.501 39 E HA -0.002 4.344 4.350 -0.006 0.000 0.201 39 E C -0.329 176.367 176.600 0.161 0.000 1.016 39 E CA -0.096 56.416 56.400 0.187 0.000 0.920 39 E CB 0.218 30.107 29.700 0.315 0.000 1.023 39 E HN 0.184 nan 8.360 nan 0.000 0.474 40 N N 0.346 119.115 118.700 0.115 0.000 2.735 40 N HA -0.165 4.571 4.740 -0.006 0.000 0.248 40 N C -0.805 174.764 175.510 0.099 0.000 1.083 40 N CA 0.497 53.601 53.050 0.090 0.000 0.703 40 N CB -1.258 37.282 38.487 0.089 0.000 1.005 40 N HN -0.034 nan 8.380 nan 0.000 0.550 44 L N 3.125 124.323 121.223 -0.041 0.000 2.272 44 L HA 0.523 4.859 4.340 -0.006 0.000 0.284 44 L C 0.158 176.981 176.870 -0.079 0.000 1.045 44 L CA -0.515 54.329 54.840 0.006 0.000 0.842 44 L CB 0.667 42.812 42.059 0.142 0.000 1.224 44 L HN 0.335 nan 8.230 nan 0.000 0.430 45 I N 5.022 125.486 120.570 -0.177 0.000 2.377 45 I HA 0.259 4.425 4.170 -0.006 0.000 0.293 45 I C -1.358 174.577 176.117 -0.304 0.000 0.987 45 I CA -1.768 59.299 61.300 -0.388 0.000 1.185 45 I CB 2.135 39.761 38.000 -0.624 0.000 1.341 45 I HN 0.331 nan 8.210 nan 0.000 0.455 46 P HA -0.175 nan 4.420 nan 0.000 0.217 46 P C 1.192 178.419 177.300 -0.121 0.000 1.148 46 P CA 1.355 64.392 63.100 -0.105 0.000 0.828 46 P CB -0.002 31.640 31.700 -0.096 0.000 0.783 47 T N -5.731 108.687 114.554 -0.227 0.000 3.107 47 T HA 0.087 4.433 4.350 -0.006 0.000 0.249 47 T C 0.360 174.978 174.700 -0.137 0.000 1.096 47 T CA -0.224 61.783 62.100 -0.155 0.000 1.012 47 T CB -0.764 68.023 68.868 -0.135 0.000 0.977 47 T HN -0.062 nan 8.240 nan 0.000 0.527 48 D N 2.606 122.911 120.400 -0.158 0.000 2.425 48 D HA 0.255 4.891 4.640 -0.006 0.000 0.247 48 D C 0.271 176.533 176.300 -0.063 0.000 1.147 48 D CA 0.371 54.303 54.000 -0.114 0.000 0.879 48 D CB 0.044 40.774 40.800 -0.117 0.000 1.179 48 D HN 0.301 nan 8.370 nan 0.000 0.456 49 N N 0.989 119.660 118.700 -0.050 0.000 2.716 49 N HA -0.260 4.476 4.740 -0.006 0.000 0.250 49 N C -0.658 174.837 175.510 -0.025 0.000 1.033 49 N CA 0.347 53.378 53.050 -0.031 0.000 0.727 49 N CB -0.726 37.747 38.487 -0.022 0.000 0.950 49 N HN 0.536 nan 8.380 nan 0.000 0.541 50 E N 0.327 120.509 120.200 -0.030 0.000 2.465 50 E HA 0.310 4.656 4.350 -0.006 0.000 0.260 50 E C 0.546 177.138 176.600 -0.013 0.000 0.980 50 E CA 0.239 56.625 56.400 -0.023 0.000 0.927 50 E CB 0.498 30.182 29.700 -0.026 0.000 0.934 50 E HN 0.413 nan 8.360 nan 0.000 0.459 51 A N 2.847 125.662 122.820 -0.009 0.000 2.240 51 A HA 0.250 4.566 4.320 -0.006 0.000 0.292 51 A C 1.027 178.609 177.584 -0.003 0.000 1.121 51 A CA 0.196 52.230 52.037 -0.005 0.000 0.851 51 A CB 0.624 19.622 19.000 -0.004 0.000 1.167 51 A HN 0.831 nan 8.150 nan 0.000 0.503 52 T N -2.414 112.139 114.554 -0.001 0.000 3.015 52 T HA 0.206 4.552 4.350 -0.006 0.000 0.250 52 T C 0.320 175.021 174.700 0.002 0.000 1.057 52 T CA 0.432 62.533 62.100 0.001 0.000 1.066 52 T CB -0.140 68.729 68.868 0.001 0.000 0.959 52 T HN 0.613 nan 8.240 nan 0.000 0.488 53 E N 0.848 121.048 120.200 0.000 0.000 2.197 53 E HA 0.609 4.955 4.350 -0.006 0.000 0.281 53 E C 1.030 177.628 176.600 -0.002 0.000 0.995 53 E CA -0.246 56.153 56.400 -0.000 0.000 0.808 53 E CB 1.705 31.405 29.700 -0.001 0.000 1.093 53 E HN 0.275 nan 8.360 nan 0.000 0.394 54 A N 4.129 126.947 122.820 -0.003 0.000 1.903 54 A HA -0.238 4.078 4.320 -0.006 0.000 0.219 54 A C 1.935 179.509 177.584 -0.016 0.000 1.191 54 A CA 1.600 53.631 52.037 -0.009 0.000 0.638 54 A CB -0.571 18.422 19.000 -0.011 0.000 0.823 54 A HN 0.681 nan 8.150 nan 0.000 0.451 55 L N -0.818 120.396 121.223 -0.014 0.000 2.141 55 L HA -0.169 4.168 4.340 -0.006 0.000 0.209 55 L C 2.049 178.915 176.870 -0.008 0.000 1.094 55 L CA 1.278 56.109 54.840 -0.014 0.000 0.763 55 L CB -0.603 41.452 42.059 -0.008 0.000 0.908 55 L HN 0.339 nan 8.230 nan 0.000 0.437 56 D N 0.296 120.693 120.400 -0.005 0.000 2.097 56 D HA -0.123 4.513 4.640 -0.006 0.000 0.197 56 D C 2.312 178.611 176.300 -0.002 0.000 0.984 56 D CA 1.176 55.175 54.000 -0.002 0.000 0.826 56 D CB -0.053 40.746 40.800 -0.001 0.000 0.973 56 D HN 0.280 nan 8.370 nan 0.000 0.460 57 I N 0.828 121.396 120.570 -0.004 0.000 2.163 57 I HA -0.290 3.877 4.170 -0.006 0.000 0.243 57 I C 2.682 178.799 176.117 -0.001 0.000 1.085 57 I CA 1.089 62.388 61.300 -0.003 0.000 1.347 57 I CB -0.247 37.750 38.000 -0.005 0.000 1.044 57 I HN -0.053 nan 8.210 nan 0.000 0.408 58 R N 0.658 121.149 120.500 -0.015 0.000 2.083 58 R HA -0.273 4.063 4.340 -0.006 0.000 0.237 58 R C 2.420 178.725 176.300 0.009 0.000 1.137 58 R CA 1.964 58.049 56.100 -0.024 0.000 0.951 58 R CB -0.234 30.026 30.300 -0.065 0.000 0.851 58 R HN 0.213 nan 8.270 nan 0.000 0.434 59 Q N 0.661 120.466 119.800 0.008 0.000 2.084 59 Q HA -0.125 4.211 4.340 -0.006 0.000 0.202 59 Q C 1.746 177.752 176.000 0.011 0.000 0.978 59 Q CA 1.713 57.525 55.803 0.015 0.000 0.844 59 Q CB 0.047 28.791 28.738 0.011 0.000 0.898 59 Q HN 0.153 nan 8.270 nan 0.000 0.426 60 K N 0.259 120.665 120.400 0.010 0.000 2.097 60 K HA -0.067 4.249 4.320 -0.006 0.000 0.206 60 K C 1.778 178.387 176.600 0.015 0.000 1.049 60 K CA 1.133 57.426 56.287 0.010 0.000 0.933 60 K CB -0.386 32.120 32.500 0.010 0.000 0.717 60 K HN 0.386 nan 8.250 nan 0.000 0.442 61 N N 0.852 119.569 118.700 0.029 0.000 2.142 61 N HA -0.074 4.662 4.740 -0.006 0.000 0.186 61 N C 2.067 177.517 175.510 -0.100 0.000 1.023 61 N CA 0.910 53.981 53.050 0.035 0.000 0.852 61 N CB -0.097 38.458 38.487 0.113 0.000 0.998 61 N HN 0.141 nan 8.380 nan 0.000 0.424 62 I N 1.110 121.662 120.570 -0.029 0.000 2.208 62 I HA -0.240 3.926 4.170 -0.006 0.000 0.245 62 I C 1.592 177.658 176.117 -0.085 0.000 1.097 62 I CA 0.768 62.042 61.300 -0.044 0.000 1.363 62 I CB -0.209 37.817 38.000 0.043 0.000 1.051 62 I HN 0.174 nan 8.210 nan 0.000 0.413 66 K N 1.529 121.873 120.400 -0.093 0.000 2.103 66 K HA -0.168 4.149 4.320 -0.006 0.000 0.207 66 K C 0.974 177.569 176.600 -0.009 0.000 1.048 66 K CA 1.992 58.255 56.287 -0.041 0.000 0.930 66 K CB -0.068 32.414 32.500 -0.031 0.000 0.716 66 K HN 0.304 nan 8.250 nan 0.000 0.444 67 D N 0.362 120.761 120.400 -0.002 0.000 2.277 67 D HA -0.060 4.576 4.640 -0.006 0.000 0.208 67 D C 1.007 177.344 176.300 0.062 0.000 0.962 67 D CA 0.451 54.473 54.000 0.036 0.000 0.865 67 D CB -0.401 40.423 40.800 0.040 0.000 0.939 67 D HN 0.318 nan 8.370 nan 0.000 0.510 68 C N 0.280 119.605 119.300 0.042 0.000 2.580 68 C HA 0.292 4.748 4.460 -0.006 0.000 0.371 68 C C 1.479 176.496 174.990 0.046 0.000 1.308 68 C CA -0.737 58.313 59.018 0.054 0.000 2.428 68 C CB 1.466 29.248 27.740 0.069 0.000 2.529 68 C HN 0.117 nan 8.230 nan 0.000 0.657 69 D N 0.974 121.371 120.400 -0.004 0.000 2.301 69 D HA 0.281 4.917 4.640 -0.006 0.000 0.206 69 D C 0.768 177.027 176.300 -0.068 0.000 0.979 69 D CA 1.451 55.358 54.000 -0.156 0.000 0.874 69 D CB 0.510 40.955 40.800 -0.593 0.000 0.968 69 D HN 0.931 nan 8.370 nan 0.000 0.510 70 A N 0.012 122.849 122.820 0.029 0.000 2.606 70 A HA 0.551 4.867 4.320 -0.006 0.000 0.293 70 A C -1.282 176.359 177.584 0.096 0.000 1.082 70 A CA -0.564 51.547 52.037 0.123 0.000 0.685 70 A CB 1.638 20.813 19.000 0.293 0.000 1.284 70 A HN -0.117 nan 8.150 nan 0.000 0.408 71 V N 1.619 121.617 119.914 0.139 0.000 2.398 71 V HA 0.430 4.547 4.120 -0.006 0.000 0.286 71 V C -0.410 175.767 176.094 0.138 0.000 1.026 71 V CA -0.173 62.235 62.300 0.180 0.000 0.868 71 V CB 1.295 33.250 31.823 0.221 0.000 0.982 71 V HN 0.642 nan 8.190 nan 0.000 0.443 72 I N 4.421 125.061 120.570 0.115 0.000 2.330 72 I HA 0.630 4.797 4.170 -0.006 0.000 0.289 72 I C 0.362 176.615 176.117 0.227 0.000 1.001 72 I CA -0.268 61.105 61.300 0.122 0.000 1.193 72 I CB 1.467 39.400 38.000 -0.111 0.000 1.345 72 I HN 0.682 nan 8.210 nan 0.000 0.461 73 A N 4.747 127.683 122.820 0.193 0.000 2.303 73 A HA 0.384 4.700 4.320 -0.006 0.000 0.320 73 A C -0.615 176.888 177.584 -0.135 0.000 1.192 73 A CA -0.566 51.513 52.037 0.071 0.000 0.821 73 A CB 0.857 19.869 19.000 0.020 0.000 1.188 73 A HN 0.647 nan 8.150 nan 0.000 0.492 74 D N 2.944 123.168 120.400 -0.294 0.000 2.374 74 D HA 0.239 4.875 4.640 -0.006 0.000 0.240 74 D C 0.113 176.118 176.300 -0.492 0.000 1.229 74 D CA 0.077 53.595 54.000 -0.804 0.000 0.895 74 D CB 0.269 40.753 40.800 -0.527 0.000 1.046 74 D HN 0.432 nan 8.370 nan 0.000 0.498 75 L N 2.526 123.467 121.223 -0.471 0.000 2.783 75 L HA 0.166 4.502 4.340 -0.006 0.000 0.236 75 L C 0.715 177.520 176.870 -0.108 0.000 1.225 75 L CA -0.326 54.331 54.840 -0.306 0.000 1.026 75 L CB -0.106 41.630 42.059 -0.538 0.000 1.314 75 L HN 0.155 nan 8.230 nan 0.000 0.489 76 S N 1.529 117.154 115.700 -0.125 0.000 2.573 76 S HA 0.121 4.587 4.470 -0.006 0.000 0.277 76 S C -2.088 172.569 174.600 0.096 0.000 1.346 76 S CA -0.872 57.344 58.200 0.026 0.000 1.034 76 S CB 0.115 63.329 63.200 0.024 0.000 0.879 76 S HN 0.121 nan 8.310 nan 0.000 0.528 77 P HA 0.038 nan 4.420 nan 0.000 0.261 77 P C -0.905 176.509 177.300 0.189 0.000 1.173 77 P CA 0.304 63.494 63.100 0.150 0.000 0.760 77 P CB -0.013 31.756 31.700 0.115 0.000 0.783 78 F N 4.731 124.683 119.950 0.002 0.000 2.539 78 F HA 0.356 4.879 4.527 -0.007 0.000 0.328 78 F C 0.667 176.446 175.800 -0.036 0.000 1.148 78 F CA -0.842 57.149 58.000 -0.016 0.000 0.940 78 F CB 1.154 40.151 39.000 -0.004 0.000 1.194 78 F HN 0.339 nan 8.300 nan 0.000 0.438 79 R N 3.626 123.789 120.500 -0.562 0.000 3.422 79 R HA -0.122 4.214 4.340 -0.006 0.000 0.267 79 R C 0.301 176.440 176.300 -0.269 0.000 1.074 79 R CA 0.836 56.632 56.100 -0.507 0.000 0.718 79 R CB -1.761 28.108 30.300 -0.718 0.000 1.157 79 R HN 1.452 nan 8.270 nan 0.000 0.440 80 G N -1.575 107.090 108.800 -0.224 0.000 2.298 80 G HA2 -0.153 3.803 3.960 -0.006 0.000 0.309 80 G HA3 -0.153 3.803 3.960 -0.006 0.000 0.309 80 G C -0.083 174.690 174.900 -0.211 0.000 1.279 80 G CA -0.307 44.633 45.100 -0.267 0.000 1.042 80 G HN 0.206 nan 8.290 nan 0.000 0.480 81 H N 1.190 120.217 119.070 -0.071 0.000 2.548 81 H HA 0.145 4.697 4.556 -0.007 0.000 0.268 81 H C 0.738 176.127 175.328 0.101 0.000 0.975 81 H CA 1.254 57.264 56.048 -0.063 0.000 1.195 81 H CB 0.306 29.860 29.762 -0.346 0.000 1.397 81 H HN 0.398 nan 8.280 nan 0.000 0.572 82 E N 1.851 122.193 120.200 0.237 0.000 2.301 82 E HA 0.214 4.561 4.350 -0.006 0.000 0.275 82 E C -2.239 174.479 176.600 0.195 0.000 1.030 82 E CA -2.123 54.418 56.400 0.235 0.000 0.852 82 E CB 0.902 30.726 29.700 0.206 0.000 1.060 82 E HN 0.133 nan 8.360 nan 0.000 0.401 83 P HA -0.050 nan 4.420 nan 0.000 0.271 83 P C -0.357 177.024 177.300 0.136 0.000 1.244 83 P CA -0.204 62.949 63.100 0.089 0.000 0.793 83 P CB 0.406 32.061 31.700 -0.076 0.000 0.984 84 D N -0.134 120.315 120.400 0.081 0.000 2.425 84 D HA -0.025 4.611 4.640 -0.006 0.000 0.247 84 D C 0.579 176.912 176.300 0.055 0.000 1.147 84 D CA 0.097 54.129 54.000 0.053 0.000 0.879 84 D CB 0.118 40.740 40.800 -0.296 0.000 1.179 84 D HN 0.188 nan 8.370 nan 0.000 0.456 85 C N 3.214 122.579 119.300 0.108 0.000 2.422 85 C HA 0.039 4.495 4.460 -0.006 0.000 0.279 85 C C 2.496 177.556 174.990 0.116 0.000 1.305 85 C CA 0.964 60.043 59.018 0.102 0.000 1.757 85 C CB -1.181 26.619 27.740 0.100 0.000 1.962 85 C HN 0.874 nan 8.230 nan 0.000 0.499 86 G N 0.243 109.104 108.800 0.100 0.000 2.421 86 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.216 86 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.216 86 G C 1.680 176.671 174.900 0.151 0.000 1.171 86 G CA 1.661 46.827 45.100 0.111 0.000 0.775 86 G HN 0.497 nan 8.290 nan 0.000 0.543 87 T N 1.804 116.403 114.554 0.074 0.000 2.720 87 T HA -0.026 4.320 4.350 -0.006 0.000 0.268 87 T C 2.803 177.546 174.700 0.072 0.000 1.037 87 T CA 1.599 63.731 62.100 0.054 0.000 1.144 87 T CB -0.414 68.421 68.868 -0.055 0.000 0.864 87 T HN 0.380 nan 8.240 nan 0.000 0.444 88 A N 1.140 123.993 122.820 0.055 0.000 1.902 88 A HA -0.053 4.263 4.320 -0.006 0.000 0.217 88 A C 2.031 179.669 177.584 0.089 0.000 1.181 88 A CA 1.515 53.575 52.037 0.039 0.000 0.623 88 A CB -1.065 17.956 19.000 0.035 0.000 0.818 88 A HN 0.522 nan 8.150 nan 0.000 0.443 89 F N 0.967 120.922 119.950 0.009 0.000 2.126 89 F HA -0.215 4.307 4.527 -0.007 0.000 0.299 89 F C 2.125 177.932 175.800 0.010 0.000 1.096 89 F CA 2.358 60.365 58.000 0.012 0.000 1.255 89 F CB -0.205 38.807 39.000 0.021 0.000 0.997 89 F HN 0.353 nan 8.300 nan 0.000 0.479 90 E N -0.223 120.122 120.200 0.241 0.000 2.106 90 E HA -0.162 4.184 4.350 -0.006 0.000 0.192 90 E C 2.265 178.868 176.600 0.005 0.000 0.984 90 E CA 1.395 57.877 56.400 0.136 0.000 0.806 90 E CB -0.274 29.620 29.700 0.324 0.000 0.750 90 E HN 0.309 nan 8.360 nan 0.000 0.458 91 V N 0.651 120.575 119.914 0.017 0.000 2.343 91 V HA -0.196 3.920 4.120 -0.006 0.000 0.247 91 V C 2.270 178.322 176.094 -0.070 0.000 1.051 91 V CA 1.978 64.270 62.300 -0.013 0.000 1.036 91 V CB -0.898 30.911 31.823 -0.023 0.000 0.654 91 V HN 0.435 nan 8.190 nan 0.000 0.451 92 G N -1.286 107.440 108.800 -0.123 0.000 2.418 92 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.217 92 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.217 92 G C 1.774 176.543 174.900 -0.218 0.000 1.158 92 G CA 1.241 46.240 45.100 -0.167 0.000 0.771 92 G HN 0.511 nan 8.290 nan 0.000 0.545 93 C N 0.929 120.028 119.300 -0.334 0.000 2.393 93 C HA 0.024 4.480 4.460 -0.006 0.000 0.276 93 C C 3.567 178.460 174.990 -0.162 0.000 1.215 93 C CA 1.215 60.053 59.018 -0.299 0.000 1.743 93 C CB -1.016 26.519 27.740 -0.341 0.000 2.044 93 C HN 0.576 nan 8.230 nan 0.000 0.464 94 A N 0.230 122.979 122.820 -0.119 0.000 1.902 94 A HA 0.044 4.360 4.320 -0.006 0.000 0.217 94 A C 2.361 179.922 177.584 -0.038 0.000 1.181 94 A CA 2.220 54.222 52.037 -0.058 0.000 0.623 94 A CB -0.963 18.030 19.000 -0.011 0.000 0.818 94 A HN 0.617 nan 8.150 nan 0.000 0.443 95 A N -0.055 122.736 122.820 -0.048 0.000 1.883 95 A HA 0.103 4.419 4.320 -0.006 0.000 0.217 95 A C 2.503 180.063 177.584 -0.040 0.000 1.186 95 A CA 2.282 54.297 52.037 -0.037 0.000 0.624 95 A CB -1.080 17.893 19.000 -0.045 0.000 0.822 95 A HN 1.145 nan 8.150 nan 0.000 0.444 96 A N -0.789 121.994 122.820 -0.063 0.000 2.015 96 A HA 0.091 4.407 4.320 -0.006 0.000 0.219 96 A C 1.869 179.427 177.584 -0.042 0.000 1.163 96 A CA 1.295 53.297 52.037 -0.057 0.000 0.646 96 A CB -0.446 18.506 19.000 -0.080 0.000 0.806 96 A HN 0.468 nan 8.150 nan 0.000 0.448 97 L N -0.693 120.504 121.223 -0.042 0.000 2.611 97 L HA 0.084 4.420 4.340 -0.006 0.000 0.229 97 L C -0.025 176.843 176.870 -0.003 0.000 1.137 97 L CA -0.193 54.631 54.840 -0.026 0.000 0.901 97 L CB -0.326 41.712 42.059 -0.034 0.000 1.098 97 L HN 0.365 nan 8.230 nan 0.000 0.456 98 N N 0.064 118.765 118.700 0.001 0.000 2.735 98 N HA -0.151 4.585 4.740 -0.006 0.000 0.248 98 N C -0.035 175.505 175.510 0.049 0.000 1.083 98 N CA 0.887 53.950 53.050 0.020 0.000 0.703 98 N CB -0.796 37.702 38.487 0.019 0.000 1.005 98 N HN 0.320 nan 8.380 nan 0.000 0.550 102 L N 4.245 125.564 121.223 0.161 0.000 2.333 102 L HA 0.899 5.235 4.340 -0.006 0.000 0.280 102 L C 0.184 177.210 176.870 0.261 0.000 1.004 102 L CA -0.465 54.508 54.840 0.221 0.000 0.820 102 L CB 2.312 44.487 42.059 0.193 0.000 1.247 102 L HN 0.819 nan 8.230 nan 0.000 0.416 103 T N -0.372 114.385 114.554 0.338 0.000 2.908 103 T HA 0.819 5.166 4.350 -0.006 0.000 0.290 103 T C -0.661 174.341 174.700 0.504 0.000 1.034 103 T CA -0.618 61.661 62.100 0.298 0.000 1.010 103 T CB 2.025 70.997 68.868 0.173 0.000 1.068 103 T HN 0.426 nan 8.240 nan 0.000 0.481 104 F N -1.109 119.003 119.950 0.269 0.000 2.664 104 F HA 0.892 5.417 4.527 -0.004 0.000 0.317 104 F C -0.752 175.211 175.800 0.271 0.000 1.108 104 F CA -0.905 57.273 58.000 0.297 0.000 0.957 104 F CB 1.812 40.989 39.000 0.294 0.000 1.365 104 F HN 0.858 nan 8.300 nan 0.000 0.475 105 T N -0.516 114.273 114.554 0.391 0.000 2.932 105 T HA 0.335 4.681 4.350 -0.006 0.000 0.318 105 T C 0.296 175.186 174.700 0.317 0.000 1.265 105 T CA 0.014 62.265 62.100 0.252 0.000 1.036 105 T CB 1.401 70.440 68.868 0.286 0.000 1.209 105 T HN 1.169 nan 8.240 nan 0.000 0.484 106 S N 1.865 117.716 115.700 0.252 0.000 2.555 106 S HA 0.130 4.596 4.470 -0.006 0.000 0.230 106 S C 0.319 175.012 174.600 0.154 0.000 0.978 106 S CA 0.406 58.733 58.200 0.213 0.000 0.934 106 S CB -0.073 63.236 63.200 0.181 0.000 0.766 106 S HN 0.680 nan 8.310 nan 0.000 0.533 107 D N 0.175 120.663 120.400 0.146 0.000 2.386 107 D HA 0.425 5.061 4.640 -0.006 0.000 0.247 107 D C -0.015 176.330 176.300 0.074 0.000 1.336 107 D CA -0.405 53.655 54.000 0.101 0.000 0.976 107 D CB 1.256 42.115 40.800 0.099 0.000 1.257 107 D HN -0.109 nan 8.370 nan 0.000 0.570 108 R N 1.345 121.871 120.500 0.042 0.000 2.317 108 R HA 0.262 4.599 4.340 -0.006 0.000 0.208 108 R C 0.629 176.891 176.300 -0.063 0.000 0.914 108 R CA -0.104 55.988 56.100 -0.013 0.000 1.060 108 R CB 0.144 30.446 30.300 0.003 0.000 1.015 108 R HN 0.189 nan 8.270 nan 0.000 0.498 109 R N 1.378 121.852 120.500 -0.044 0.000 2.756 109 R HA 0.017 4.353 4.340 -0.006 0.000 0.264 109 R C 0.127 176.372 176.300 -0.092 0.000 1.026 109 R CA -0.172 55.891 56.100 -0.062 0.000 1.121 109 R CB 0.193 30.460 30.300 -0.054 0.000 0.999 109 R HN 0.101 nan 8.270 nan 0.000 0.449 113 E N 1.685 121.870 120.200 -0.025 0.000 2.072 113 E HA -0.096 4.251 4.350 -0.006 0.000 0.190 113 E C 1.252 177.789 176.600 -0.105 0.000 0.982 113 E CA 1.016 57.386 56.400 -0.050 0.000 0.803 113 E CB 0.132 29.799 29.700 -0.055 0.000 0.755 113 E HN 0.183 nan 8.360 nan 0.000 0.453 114 K N 0.262 120.551 120.400 -0.185 0.000 2.032 114 K HA -0.157 4.160 4.320 -0.006 0.000 0.209 114 K C 1.890 178.089 176.600 -0.669 0.000 1.048 114 K CA 1.444 57.421 56.287 -0.516 0.000 0.927 114 K CB -0.186 31.899 32.500 -0.693 0.000 0.712 114 K HN 0.162 nan 8.250 nan 0.000 0.441 115 Y N -0.360 119.756 120.300 -0.307 0.000 2.519 115 Y HA 0.037 4.583 4.550 -0.006 0.000 0.287 115 Y C 1.593 177.463 175.900 -0.050 0.000 1.128 115 Y CA 0.789 58.817 58.100 -0.120 0.000 1.282 115 Y CB 0.411 38.845 38.460 -0.044 0.000 1.027 115 Y HN 0.323 nan 8.280 nan 0.000 0.551 116 G N -0.024 108.806 108.800 0.051 0.000 2.148 116 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.254 116 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.254 116 G C 0.246 175.170 174.900 0.040 0.000 0.981 116 G CA 0.496 45.614 45.100 0.030 0.000 0.670 116 G HN 0.487 nan 8.290 nan 0.000 0.528 117 S N -2.825 112.910 115.700 0.058 0.000 2.636 117 S HA 0.609 5.076 4.470 -0.006 0.000 0.266 117 S C 1.082 175.692 174.600 0.016 0.000 1.147 117 S CA 0.598 58.818 58.200 0.032 0.000 0.815 117 S CB 0.654 63.877 63.200 0.037 0.000 1.119 117 S HN 1.435 nan 8.310 nan 0.000 0.470 118 G N 0.174 108.968 108.800 -0.011 0.000 2.813 118 G HA2 0.353 4.310 3.960 -0.006 0.000 0.209 118 G HA3 0.353 4.310 3.960 -0.006 0.000 0.209 118 G C 0.382 175.251 174.900 -0.051 0.000 1.150 118 G CA 0.923 46.002 45.100 -0.035 0.000 0.785 118 G HN 1.339 nan 8.290 nan 0.000 0.535 119 V N -1.704 118.188 119.914 -0.038 0.000 2.962 119 V HA 0.661 4.778 4.120 -0.006 0.000 0.313 119 V C -0.691 175.379 176.094 -0.040 0.000 1.099 119 V CA -1.233 61.034 62.300 -0.055 0.000 0.971 119 V CB 2.049 33.853 31.823 -0.030 0.000 1.028 119 V HN 0.120 nan 8.190 nan 0.000 0.430 120 D N 1.917 122.271 120.400 -0.077 0.000 2.440 120 D HA 0.196 4.832 4.640 -0.006 0.000 0.269 120 D C 1.111 177.443 176.300 0.053 0.000 1.249 120 D CA -0.071 53.935 54.000 0.010 0.000 1.055 120 D CB 0.600 41.364 40.800 -0.060 0.000 1.104 120 D HN 0.810 nan 8.370 nan 0.000 0.561 121 K N -1.209 119.246 120.400 0.093 0.000 2.360 121 K HA -0.118 4.198 4.320 -0.006 0.000 0.201 121 K C -0.039 176.582 176.600 0.036 0.000 1.046 121 K CA 1.185 57.510 56.287 0.065 0.000 0.945 121 K CB -0.165 32.378 32.500 0.071 0.000 0.750 121 K HN 0.254 nan 8.250 nan 0.000 0.464 122 D N 0.833 121.249 120.400 0.026 0.000 2.424 122 D HA 0.008 4.645 4.640 -0.006 0.000 0.220 122 D C -0.345 175.956 176.300 0.002 0.000 1.150 122 D CA -0.095 53.913 54.000 0.013 0.000 0.831 122 D CB 0.157 40.964 40.800 0.012 0.000 0.981 122 D HN 0.233 nan 8.370 nan 0.000 0.500 123 N N 0.493 119.193 118.700 -0.001 0.000 2.782 123 N HA -0.173 4.564 4.740 -0.006 0.000 0.251 123 N C -0.864 174.633 175.510 -0.022 0.000 1.101 123 N CA 0.354 53.398 53.050 -0.010 0.000 0.764 123 N CB -1.515 36.969 38.487 -0.005 0.000 1.122 123 N HN 0.261 nan 8.380 nan 0.000 0.561 124 L N 0.637 121.840 121.223 -0.034 0.000 2.350 124 L HA 0.383 4.719 4.340 -0.006 0.000 0.275 124 L C 1.051 177.874 176.870 -0.078 0.000 1.099 124 L CA -0.761 54.051 54.840 -0.047 0.000 0.808 124 L CB 0.889 42.921 42.059 -0.046 0.000 1.149 124 L HN 0.045 nan 8.230 nan 0.000 0.442 125 R N 1.464 121.927 120.500 -0.062 0.000 2.489 125 R HA 0.247 4.583 4.340 -0.006 0.000 0.287 125 R C -0.787 175.447 176.300 -0.110 0.000 1.053 125 R CA -0.319 55.740 56.100 -0.068 0.000 1.036 125 R CB 0.573 30.854 30.300 -0.032 0.000 0.966 125 R HN 0.314 nan 8.270 nan 0.000 0.432 126 V N 3.686 123.520 119.914 -0.133 0.000 2.394 126 V HA 0.081 4.197 4.120 -0.006 0.000 0.282 126 V C 0.384 176.444 176.094 -0.056 0.000 1.031 126 V CA -0.604 61.594 62.300 -0.170 0.000 0.881 126 V CB 1.315 33.002 31.823 -0.228 0.000 0.982 126 V HN 0.732 nan 8.190 nan 0.000 0.451 127 E N 2.904 123.112 120.200 0.013 0.000 2.481 127 E HA 0.201 4.547 4.350 -0.006 0.000 0.263 127 E C 0.689 177.323 176.600 0.057 0.000 0.992 127 E CA 0.432 56.907 56.400 0.125 0.000 0.938 127 E CB 0.695 30.545 29.700 0.249 0.000 0.933 127 E HN 0.884 nan 8.360 nan 0.000 0.453 128 G N 2.689 111.438 108.800 -0.084 0.000 4.928 128 G HA2 0.311 4.268 3.960 -0.006 0.000 0.321 128 G HA3 0.311 4.268 3.960 -0.006 0.000 0.321 128 G C -0.437 174.193 174.900 -0.450 0.000 1.455 128 G CA -0.331 44.630 45.100 -0.233 0.000 1.081 128 G HN 0.416 nan 8.290 nan 0.000 0.569 129 F N 0.264 120.178 119.950 -0.060 0.000 2.735 129 F HA 0.308 4.832 4.527 -0.007 0.000 0.308 129 F C 1.659 177.388 175.800 -0.118 0.000 1.112 129 F CA -0.227 57.729 58.000 -0.073 0.000 1.235 129 F CB 1.181 40.144 39.000 -0.062 0.000 1.027 129 F HN 0.397 nan 8.300 nan 0.000 0.528 130 G N 1.698 110.493 108.800 -0.010 0.000 2.249 130 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.273 130 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.273 130 G C -0.251 174.563 174.900 -0.144 0.000 1.036 130 G CA 0.153 45.209 45.100 -0.073 0.000 0.824 130 G HN 0.345 nan 8.290 nan 0.000 0.504 131 L N -0.639 120.496 121.223 -0.147 0.000 2.333 131 L HA 0.518 4.854 4.340 -0.006 0.000 0.269 131 L C -0.932 175.750 176.870 -0.313 0.000 1.010 131 L CA -2.441 52.216 54.840 -0.305 0.000 0.818 131 L CB 2.239 44.109 42.059 -0.315 0.000 1.306 131 L HN -0.094 nan 8.230 nan 0.000 0.430 132 P HA 0.004 nan 4.420 nan 0.000 0.236 132 P C -0.609 176.501 177.300 -0.318 0.000 1.177 132 P CA 0.926 63.736 63.100 -0.482 0.000 0.773 132 P CB 0.129 31.461 31.700 -0.614 0.000 0.878 133 F N -3.484 116.496 119.950 0.049 0.000 2.831 133 F HA 0.395 4.918 4.527 -0.007 0.000 0.318 133 F C -0.417 175.423 175.800 0.066 0.000 1.174 133 F CA -2.528 55.519 58.000 0.078 0.000 0.918 133 F CB -0.586 38.461 39.000 0.079 0.000 1.364 133 F HN -0.397 nan 8.300 nan 0.000 0.475 134 N N 1.999 120.931 118.700 0.387 0.000 2.217 134 N HA -0.035 4.701 4.740 -0.006 0.000 0.268 134 N C -0.193 175.459 175.510 0.236 0.000 1.290 134 N CA 0.133 53.320 53.050 0.228 0.000 0.831 134 N CB 0.323 38.902 38.487 0.153 0.000 1.057 134 N HN 0.767 nan 8.380 nan 0.000 0.481 138 Y N 2.843 123.243 120.300 0.167 0.000 2.331 138 Y HA 0.413 4.959 4.550 -0.007 0.000 0.338 138 Y C 0.492 176.425 175.900 0.055 0.000 0.976 138 Y CA -0.715 57.475 58.100 0.150 0.000 1.137 138 Y CB 1.026 39.562 38.460 0.127 0.000 1.172 138 Y HN 0.200 nan 8.280 nan 0.000 0.478 139 D N 2.468 122.574 120.400 -0.490 0.000 2.469 139 D HA 0.242 4.878 4.640 -0.006 0.000 0.215 139 D C 1.371 177.349 176.300 -0.536 0.000 1.154 139 D CA 0.496 54.265 54.000 -0.385 0.000 0.832 139 D CB 0.389 41.085 40.800 -0.173 0.000 1.008 139 D HN 0.869 nan 8.370 nan 0.000 0.506 140 G N -0.253 107.867 108.800 -1.132 0.000 2.259 140 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.217 140 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.217 140 G C 0.148 174.820 174.900 -0.380 0.000 1.001 140 G CA -0.014 44.697 45.100 -0.649 0.000 0.627 140 G HN 0.336 nan 8.290 nan 0.000 0.501 141 V N 2.259 121.954 119.914 -0.365 0.000 2.637 141 V HA 0.343 4.459 4.120 -0.006 0.000 0.296 141 V C 1.108 177.049 176.094 -0.257 0.000 1.046 141 V CA 0.135 62.284 62.300 -0.250 0.000 1.066 141 V CB 1.552 33.236 31.823 -0.231 0.000 0.968 141 V HN 0.513 nan 8.190 nan 0.000 0.483 142 E N 3.230 123.235 120.200 -0.324 0.000 2.568 142 E HA 0.002 4.348 4.350 -0.006 0.000 0.262 142 E C -0.697 175.481 176.600 -0.703 0.000 0.961 142 E CA -0.341 55.796 56.400 -0.439 0.000 0.945 142 E CB 0.740 30.115 29.700 -0.542 0.000 0.924 142 E HN 0.497 nan 8.360 nan 0.000 0.467 143 V N 6.499 126.229 119.914 -0.307 0.000 2.427 143 V HA 0.097 4.213 4.120 -0.006 0.000 0.268 143 V C 0.008 175.965 176.094 -0.228 0.000 1.046 143 V CA 0.091 62.303 62.300 -0.145 0.000 0.970 143 V CB -0.351 31.506 31.823 0.056 0.000 1.001 143 V HN 0.475 nan 8.190 nan 0.000 0.476 144 F N 2.560 122.631 119.950 0.202 0.000 2.370 144 F HA 0.324 4.848 4.527 -0.004 0.000 0.319 144 F C 1.331 177.279 175.800 0.246 0.000 1.129 144 F CA -0.472 57.639 58.000 0.186 0.000 1.109 144 F CB 0.619 39.710 39.000 0.151 0.000 1.262 144 F HN 0.416 nan 8.300 nan 0.000 0.534 145 D N -0.529 120.099 120.400 0.380 0.000 2.348 145 D HA 0.051 4.687 4.640 -0.006 0.000 0.211 145 D C 0.183 176.648 176.300 0.275 0.000 0.998 145 D CA 0.687 54.860 54.000 0.289 0.000 0.873 145 D CB 0.200 41.115 40.800 0.192 0.000 0.925 145 D HN 0.396 nan 8.370 nan 0.000 0.524 146 S N -1.772 114.006 115.700 0.129 0.000 2.611 146 S HA 0.240 4.706 4.470 -0.006 0.000 0.268 146 S C 0.327 174.419 174.600 -0.847 0.000 1.156 146 S CA -0.883 57.146 58.200 -0.285 0.000 0.817 146 S CB 0.471 63.614 63.200 -0.096 0.000 1.122 146 S HN -0.094 nan 8.310 nan 0.000 0.466 147 F N 1.833 120.922 119.950 -1.434 0.000 2.095 147 F HA -0.055 4.469 4.527 -0.005 0.000 0.298 147 F C 2.138 177.716 175.800 -0.370 0.000 1.104 147 F CA 2.413 59.853 58.000 -0.934 0.000 1.232 147 F CB -0.324 38.309 39.000 -0.612 0.000 0.987 147 F HN 0.777 nan 8.300 nan 0.000 0.475 148 E N 0.223 120.397 120.200 -0.044 0.000 2.085 148 E HA -0.211 4.135 4.350 -0.006 0.000 0.194 148 E C 2.451 179.025 176.600 -0.043 0.000 0.994 148 E CA 1.828 58.257 56.400 0.047 0.000 0.801 148 E CB -0.641 29.092 29.700 0.055 0.000 0.743 148 E HN 0.521 nan 8.360 nan 0.000 0.453 149 S N 0.246 115.883 115.700 -0.105 0.000 2.406 149 S HA 0.005 4.471 4.470 -0.006 0.000 0.228 149 S C 2.209 176.501 174.600 -0.513 0.000 1.020 149 S CA 0.741 58.864 58.200 -0.129 0.000 0.965 149 S CB -0.294 62.949 63.200 0.071 0.000 0.798 149 S HN 0.283 nan 8.310 nan 0.000 0.488 150 A N 1.380 123.813 122.820 -0.645 0.000 1.902 150 A HA 0.069 4.385 4.320 -0.006 0.000 0.217 150 A C 1.935 179.248 177.584 -0.452 0.000 1.181 150 A CA 1.394 52.873 52.037 -0.931 0.000 0.623 150 A CB -1.065 17.687 19.000 -0.413 0.000 0.818 150 A HN 0.534 nan 8.150 nan 0.000 0.443 151 F N 0.811 120.455 119.950 -0.510 0.000 2.234 151 F HA -0.076 4.447 4.527 -0.007 0.000 0.299 151 F C 2.036 177.791 175.800 -0.074 0.000 1.087 151 F CA 1.658 59.481 58.000 -0.296 0.000 1.340 151 F CB -0.215 38.616 39.000 -0.282 0.000 1.031 151 F HN 0.145 nan 8.300 nan 0.000 0.500 152 K N -1.144 119.145 120.400 -0.185 0.000 2.057 152 K HA -0.252 4.064 4.320 -0.006 0.000 0.207 152 K C 2.078 178.586 176.600 -0.153 0.000 1.049 152 K CA 1.827 57.994 56.287 -0.200 0.000 0.931 152 K CB -0.722 31.720 32.500 -0.097 0.000 0.714 152 K HN 0.387 nan 8.250 nan 0.000 0.440 153 Y N 0.637 120.778 120.300 -0.265 0.000 2.181 153 Y HA -0.298 4.248 4.550 -0.007 0.000 0.288 153 Y C 2.089 177.945 175.900 -0.072 0.000 1.146 153 Y CA 1.493 59.502 58.100 -0.152 0.000 1.164 153 Y CB -0.296 38.041 38.460 -0.205 0.000 0.982 153 Y HN 0.026 nan 8.280 nan 0.000 0.515 154 F N 0.392 120.340 119.950 -0.002 0.000 2.065 154 F HA -0.304 4.219 4.527 -0.006 0.000 0.298 154 F C 1.913 177.640 175.800 -0.122 0.000 1.112 154 F CA 2.061 60.059 58.000 -0.005 0.000 1.212 154 F CB -0.651 38.345 39.000 -0.007 0.000 0.975 154 F HN 0.026 nan 8.300 nan 0.000 0.476 155 L N -0.069 121.042 121.223 -0.187 0.000 2.083 155 L HA -0.205 4.132 4.340 -0.006 0.000 0.209 155 L C 2.697 179.410 176.870 -0.262 0.000 1.083 155 L CA 1.186 55.868 54.840 -0.262 0.000 0.752 155 L CB -1.129 40.727 42.059 -0.339 0.000 0.899 155 L HN 0.284 nan 8.230 nan 0.000 0.433 156 A N -0.715 121.941 122.820 -0.274 0.000 2.067 156 A HA -0.077 4.239 4.320 -0.006 0.000 0.217 156 A C 1.834 179.223 177.584 -0.324 0.000 1.156 156 A CA 1.165 53.040 52.037 -0.269 0.000 0.683 156 A CB -0.195 18.649 19.000 -0.259 0.000 0.808 156 A HN 0.467 nan 8.150 nan 0.000 0.455 157 N N -2.627 115.833 118.700 -0.400 0.000 2.166 157 N HA 0.178 4.914 4.740 -0.006 0.000 0.213 157 N C -0.959 174.376 175.510 -0.292 0.000 1.222 157 N CA 0.089 52.916 53.050 -0.373 0.000 0.900 157 N CB 0.805 38.972 38.487 -0.533 0.000 1.055 157 N HN 0.400 nan 8.380 nan 0.000 0.515 158 F N 3.554 123.172 119.950 -0.553 0.000 2.660 158 F HA 0.370 4.894 4.527 -0.006 0.000 0.352 158 F C -2.365 173.155 175.800 -0.468 0.000 1.257 158 F CA -1.811 55.838 58.000 -0.583 0.000 1.200 158 F CB 1.337 39.730 39.000 -1.011 0.000 1.473 158 F HN -0.170 nan 8.300 nan 0.000 0.561 159 P HA 0.156 nan 4.420 nan 0.000 0.274 159 P C 0.028 177.331 177.300 0.006 0.000 1.237 159 P CA -0.002 63.035 63.100 -0.105 0.000 0.793 159 P CB 1.380 32.999 31.700 -0.134 0.000 0.977 160 S N 0.000 115.739 115.700 0.065 0.000 2.498 160 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 160 S CA 0.000 58.274 58.200 0.123 0.000 1.107 160 S CB 0.000 63.297 63.200 0.162 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517