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 2vp4_1_A DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDADL 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.006 0.000 1.109 12 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 12 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 13 K N 1.156 121.561 120.400 0.008 0.000 2.095 13 K HA 0.504 4.826 4.320 0.004 0.000 0.252 13 K C -0.498 176.157 176.600 0.092 0.000 0.977 13 K CA -1.029 55.288 56.287 0.050 0.000 0.900 13 K CB 1.049 33.589 32.500 0.066 0.000 1.060 13 K HN 0.646 nan 8.250 nan 0.000 0.449 14 Y N 1.169 121.476 120.300 0.012 0.000 2.712 14 Y HA 0.002 4.554 4.550 0.003 0.000 0.333 14 Y C 0.940 176.877 175.900 0.062 0.000 1.225 14 Y CA 1.257 59.375 58.100 0.029 0.000 1.499 14 Y CB 0.104 38.582 38.460 0.030 0.000 1.288 14 Y HN 0.880 nan 8.280 nan 0.000 0.575 15 A N 3.158 125.614 122.820 -0.606 0.000 3.396 15 A HA -0.339 3.983 4.320 0.004 0.000 0.267 15 A C 0.685 178.188 177.584 -0.135 0.000 1.139 15 A CA 1.033 52.827 52.037 -0.406 0.000 1.115 15 A CB -2.497 16.305 19.000 -0.329 0.000 1.133 15 A HN 0.839 nan 8.150 nan 0.000 0.920 16 E N -0.324 119.783 120.200 -0.155 0.000 2.417 16 E HA 0.380 4.732 4.350 0.004 0.000 0.261 16 E C 1.391 177.812 176.600 -0.298 0.000 1.000 16 E CA 1.085 57.261 56.400 -0.374 0.000 0.919 16 E CB -0.101 29.446 29.700 -0.254 0.000 0.955 16 E HN 1.863 nan 8.360 nan 0.000 0.455 17 G N 3.290 111.870 108.800 -0.367 0.000 2.155 17 G HA2 -0.345 3.617 3.960 0.004 0.000 0.257 17 G HA3 -0.345 3.617 3.960 0.004 0.000 0.257 17 G C 0.755 175.595 174.900 -0.100 0.000 0.983 17 G CA 0.915 45.907 45.100 -0.181 0.000 0.676 17 G HN 0.754 nan 8.290 nan 0.000 0.528 18 T N -3.471 111.030 114.554 -0.088 0.000 3.069 18 T HA 0.460 4.812 4.350 0.004 0.000 0.252 18 T C 0.628 175.325 174.700 -0.005 0.000 1.053 18 T CA 0.458 62.528 62.100 -0.050 0.000 0.964 18 T CB 0.609 69.426 68.868 -0.084 0.000 1.005 18 T HN 0.266 nan 8.240 nan 0.000 0.532 19 Q N 2.494 122.313 119.800 0.030 0.000 2.312 19 Q HA 0.506 4.848 4.340 0.004 0.000 0.263 19 Q C -2.510 173.535 176.000 0.075 0.000 0.995 19 Q CA -2.130 53.714 55.803 0.069 0.000 0.853 19 Q CB 2.334 31.149 28.738 0.128 0.000 1.300 19 Q HN 0.292 nan 8.270 nan 0.000 0.448 20 P HA 0.222 nan 4.420 nan 0.000 0.293 20 P C -0.314 177.073 177.300 0.144 0.000 1.304 20 P CA -0.649 62.517 63.100 0.110 0.000 0.767 20 P CB 0.562 32.324 31.700 0.104 0.000 1.247 21 F N 0.434 120.404 119.950 0.034 0.000 2.623 21 F HA 0.057 4.586 4.527 0.004 0.000 0.383 21 F C 0.038 175.859 175.800 0.035 0.000 1.077 21 F CA 1.362 59.382 58.000 0.034 0.000 1.268 21 F CB 0.091 39.105 39.000 0.022 0.000 1.053 21 F HN 0.092 nan 8.300 nan 0.000 0.571 22 T N 5.997 120.422 114.554 -0.215 0.000 2.879 22 T HA 0.519 4.872 4.350 0.004 0.000 0.290 22 T C -0.949 173.702 174.700 -0.081 0.000 0.993 22 T CA -0.627 61.441 62.100 -0.053 0.000 0.975 22 T CB 1.472 70.334 68.868 -0.011 0.000 0.981 22 T HN 0.332 nan 8.240 nan 0.000 0.439 23 V N 4.708 124.656 119.914 0.056 0.000 2.513 23 V HA 0.557 4.679 4.120 0.004 0.000 0.299 23 V C -0.439 175.704 176.094 0.082 0.000 1.035 23 V CA -0.893 61.453 62.300 0.078 0.000 0.889 23 V CB 1.545 33.436 31.823 0.113 0.000 0.988 23 V HN 0.710 nan 8.190 nan 0.000 0.440 24 L N 5.293 126.578 121.223 0.104 0.000 2.313 24 L HA 0.586 4.929 4.340 0.004 0.000 0.283 24 L C -0.752 176.201 176.870 0.139 0.000 1.013 24 L CA -0.646 54.281 54.840 0.146 0.000 0.816 24 L CB 1.719 43.913 42.059 0.226 0.000 1.236 24 L HN 0.380 nan 8.230 nan 0.000 0.419 25 I N 2.882 123.544 120.570 0.153 0.000 2.315 25 I HA 0.414 4.586 4.170 0.004 0.000 0.291 25 I C 0.171 176.405 176.117 0.195 0.000 1.006 25 I CA -0.193 61.202 61.300 0.159 0.000 1.265 25 I CB 1.043 39.161 38.000 0.198 0.000 1.387 25 I HN 0.618 nan 8.210 nan 0.000 0.475 26 E N 3.622 123.940 120.200 0.197 0.000 2.336 26 E HA 0.861 5.213 4.350 0.004 0.000 0.267 26 E C -0.247 176.549 176.600 0.327 0.000 0.906 26 E CA -0.704 55.868 56.400 0.288 0.000 0.781 26 E CB 3.159 32.996 29.700 0.228 0.000 1.261 26 E HN 0.823 nan 8.360 nan 0.000 0.436 27 G N 1.292 110.315 108.800 0.371 0.000 2.347 27 G HA2 0.005 3.967 3.960 0.004 0.000 0.303 27 G HA3 0.005 3.967 3.960 0.004 0.000 0.303 27 G C -0.784 174.105 174.900 -0.020 0.000 1.481 27 G CA -0.970 44.271 45.100 0.234 0.000 0.914 27 G HN 0.315 nan 8.290 nan 0.000 0.638 28 N N -0.681 117.905 118.700 -0.190 0.000 2.267 28 N HA 0.139 4.882 4.740 0.004 0.000 0.226 28 N C 1.103 176.692 175.510 0.132 0.000 1.314 28 N CA -0.182 52.788 53.050 -0.133 0.000 0.887 28 N CB 0.136 38.606 38.487 -0.028 0.000 1.120 28 N HN 0.485 nan 8.380 nan 0.000 0.440 29 I N 0.451 121.169 120.570 0.246 0.000 2.752 29 I HA 0.000 4.172 4.170 0.004 0.000 0.289 29 I C 1.615 177.845 176.117 0.187 0.000 1.197 29 I CA 0.618 62.088 61.300 0.284 0.000 1.432 29 I CB -0.185 38.029 38.000 0.358 0.000 1.359 29 I HN 0.758 nan 8.210 nan 0.000 0.571 30 G N 4.019 112.914 108.800 0.157 0.000 2.143 30 G HA2 -0.316 3.646 3.960 0.004 0.000 0.249 30 G HA3 -0.316 3.646 3.960 0.004 0.000 0.249 30 G C 0.875 175.830 174.900 0.091 0.000 0.981 30 G CA 0.562 45.727 45.100 0.108 0.000 0.665 30 G HN 0.803 nan 8.290 nan 0.000 0.528 31 S N -0.576 115.184 115.700 0.099 0.000 2.562 31 S HA 0.416 4.888 4.470 0.004 0.000 0.221 31 S C 1.950 176.595 174.600 0.074 0.000 0.975 31 S CA 1.199 59.443 58.200 0.074 0.000 0.918 31 S CB 0.261 63.501 63.200 0.067 0.000 0.772 31 S HN 2.346 nan 8.310 nan 0.000 0.531 32 G N 1.379 110.236 108.800 0.095 0.000 2.207 32 G HA2 -0.206 3.756 3.960 0.004 0.000 0.216 32 G HA3 -0.206 3.756 3.960 0.004 0.000 0.216 32 G C 0.486 175.481 174.900 0.158 0.000 1.053 32 G CA 0.198 45.366 45.100 0.113 0.000 0.764 32 G HN 0.489 nan 8.290 nan 0.000 0.495 33 K N -0.623 119.868 120.400 0.152 0.000 2.057 33 K HA -0.031 4.291 4.320 0.004 0.000 0.206 33 K C 2.586 179.309 176.600 0.205 0.000 1.050 33 K CA 1.790 58.190 56.287 0.189 0.000 0.935 33 K CB -0.175 32.428 32.500 0.171 0.000 0.715 33 K HN 0.357 nan 8.250 nan 0.000 0.439 34 T N 0.724 115.359 114.554 0.135 0.000 2.777 34 T HA -0.101 4.252 4.350 0.004 0.000 0.266 34 T C 1.939 176.690 174.700 0.084 0.000 1.040 34 T CA 1.635 63.792 62.100 0.094 0.000 1.141 34 T CB -0.381 68.513 68.868 0.043 0.000 0.868 34 T HN 0.239 nan 8.240 nan 0.000 0.444 35 T N 1.310 115.913 114.554 0.080 0.000 2.635 35 T HA -0.176 4.176 4.350 0.004 0.000 0.267 35 T C 1.619 176.339 174.700 0.033 0.000 1.040 35 T CA 1.606 63.720 62.100 0.024 0.000 1.156 35 T CB -0.664 68.241 68.868 0.062 0.000 0.863 35 T HN 0.441 nan 8.240 nan 0.000 0.430 36 Y N 1.427 121.800 120.300 0.123 0.000 2.128 36 Y HA -0.115 4.438 4.550 0.004 0.000 0.284 36 Y C 2.141 178.273 175.900 0.386 0.000 1.154 36 Y CA 1.170 59.455 58.100 0.309 0.000 1.149 36 Y CB -0.555 38.064 38.460 0.265 0.000 0.976 36 Y HN 0.115 nan 8.280 nan 0.000 0.505 37 L N 0.375 121.808 121.223 0.350 0.000 2.265 37 L HA -0.245 4.097 4.340 0.004 0.000 0.215 37 L C 1.883 178.886 176.870 0.221 0.000 1.117 37 L CA 0.970 56.007 54.840 0.329 0.000 0.782 37 L CB -0.479 41.712 42.059 0.219 0.000 0.914 37 L HN 0.302 nan 8.230 nan 0.000 0.441 38 N N -0.616 118.088 118.700 0.007 0.000 2.289 38 N HA -0.182 4.561 4.740 0.004 0.000 0.184 38 N C 1.575 176.974 175.510 -0.186 0.000 1.016 38 N CA 1.078 54.060 53.050 -0.113 0.000 0.872 38 N CB -0.284 38.084 38.487 -0.198 0.000 0.973 38 N HN 0.507 nan 8.380 nan 0.000 0.433 39 H N -1.303 117.675 119.070 -0.154 0.000 2.489 39 H HA -0.017 4.541 4.556 0.003 0.000 0.293 39 H C 0.866 175.922 175.328 -0.453 0.000 1.066 39 H CA 0.992 56.816 56.048 -0.373 0.000 1.305 39 H CB -0.112 29.287 29.762 -0.606 0.000 1.386 39 H HN 0.231 nan 8.280 nan 0.000 0.551 40 F N 0.135 120.084 119.950 -0.001 0.000 2.765 40 F HA 0.092 4.621 4.527 0.004 0.000 0.302 40 F C 1.825 177.595 175.800 -0.051 0.000 1.111 40 F CA 0.029 58.062 58.000 0.055 0.000 1.359 40 F CB 0.102 39.174 39.000 0.119 0.000 1.097 40 F HN 0.119 nan 8.300 nan 0.000 0.577 41 E N 1.571 121.788 120.200 0.029 0.000 2.065 41 E HA -0.301 4.051 4.350 0.004 0.000 0.201 41 E C 2.094 178.630 176.600 -0.107 0.000 1.016 41 E CA 2.016 58.397 56.400 -0.031 0.000 0.818 41 E CB -0.245 29.415 29.700 -0.068 0.000 0.749 41 E HN 0.522 nan 8.360 nan 0.000 0.453 42 K N 0.055 120.280 120.400 -0.291 0.000 2.360 42 K HA -0.183 4.140 4.320 0.004 0.000 0.201 42 K C 0.867 177.289 176.600 -0.296 0.000 1.046 42 K CA 1.511 57.572 56.287 -0.376 0.000 0.940 42 K CB -0.288 31.869 32.500 -0.572 0.000 0.748 42 K HN 0.345 nan 8.250 nan 0.000 0.465 43 Y N 0.847 121.183 120.300 0.060 0.000 2.658 43 Y HA 0.288 4.840 4.550 0.003 0.000 0.276 43 Y C 1.380 177.321 175.900 0.069 0.000 1.167 43 Y CA -0.813 57.329 58.100 0.070 0.000 1.230 43 Y CB 0.486 39.010 38.460 0.106 0.000 1.144 43 Y HN -0.083 nan 8.280 nan 0.000 0.529 44 K N 0.721 121.204 120.400 0.138 0.000 2.211 44 K HA -0.197 4.125 4.320 0.004 0.000 0.204 44 K C 0.870 177.523 176.600 0.089 0.000 1.047 44 K CA 1.606 57.952 56.287 0.098 0.000 0.935 44 K CB -0.057 32.474 32.500 0.051 0.000 0.728 44 K HN 0.510 nan 8.250 nan 0.000 0.452 45 N N 0.231 118.987 118.700 0.093 0.000 2.446 45 N HA -0.065 4.678 4.740 0.004 0.000 0.179 45 N C 0.453 176.007 175.510 0.073 0.000 1.054 45 N CA 0.734 53.828 53.050 0.072 0.000 0.905 45 N CB 0.390 38.912 38.487 0.060 0.000 0.973 45 N HN 0.143 nan 8.380 nan 0.000 0.448 46 D N -0.376 120.083 120.400 0.098 0.000 2.417 46 D HA 0.189 4.831 4.640 0.004 0.000 0.207 46 D C -0.008 176.335 176.300 0.072 0.000 1.075 46 D CA 0.309 54.353 54.000 0.073 0.000 0.851 46 D CB 1.434 42.268 40.800 0.056 0.000 0.976 46 D HN 0.208 nan 8.370 nan 0.000 0.505 47 I N 0.818 121.446 120.570 0.097 0.000 2.498 47 I HA 0.171 4.343 4.170 0.004 0.000 0.290 47 I C -0.335 175.821 176.117 0.064 0.000 1.032 47 I CA -0.914 60.435 61.300 0.081 0.000 1.073 47 I CB 2.952 41.016 38.000 0.107 0.000 1.251 47 I HN -0.142 nan 8.210 nan 0.000 0.426 48 C N 8.006 127.334 119.300 0.045 0.000 2.442 48 C HA 0.445 4.907 4.460 0.004 0.000 0.362 48 C C 0.045 175.048 174.990 0.021 0.000 1.242 48 C CA -0.336 58.702 59.018 0.034 0.000 1.741 48 C CB -1.380 26.379 27.740 0.032 0.000 2.378 48 C HN 0.576 nan 8.230 nan 0.000 0.549 49 L N 7.443 128.679 121.223 0.022 0.000 2.298 49 L HA 0.510 4.852 4.340 0.004 0.000 0.284 49 L C -0.451 176.421 176.870 0.003 0.000 1.013 49 L CA -0.263 54.584 54.840 0.013 0.000 0.824 49 L CB 1.099 43.180 42.059 0.037 0.000 1.221 49 L HN 0.527 nan 8.230 nan 0.000 0.418 50 L N 4.202 125.421 121.223 -0.008 0.000 2.353 50 L HA 0.568 4.910 4.340 0.004 0.000 0.270 50 L C 0.144 176.996 176.870 -0.029 0.000 1.003 50 L CA -0.197 54.628 54.840 -0.024 0.000 0.862 50 L CB 1.549 43.585 42.059 -0.039 0.000 1.221 50 L HN 0.651 nan 8.230 nan 0.000 0.430 51 T N -1.326 113.208 114.554 -0.033 0.000 2.716 51 T HA 0.463 4.815 4.350 0.004 0.000 0.286 51 T C -0.708 173.944 174.700 -0.079 0.000 1.052 51 T CA -0.961 61.116 62.100 -0.037 0.000 1.024 51 T CB 1.694 70.560 68.868 -0.002 0.000 1.349 51 T HN 0.497 nan 8.240 nan 0.000 0.525 52 E N 1.416 121.555 120.200 -0.101 0.000 2.152 52 E HA 0.297 4.649 4.350 0.004 0.000 0.285 52 E C -1.910 174.524 176.600 -0.276 0.000 1.043 52 E CA -2.139 54.181 56.400 -0.134 0.000 0.839 52 E CB 1.051 30.692 29.700 -0.099 0.000 1.069 52 E HN 0.421 nan 8.360 nan 0.000 0.399 53 P HA -0.168 nan 4.420 nan 0.000 0.225 53 P C 1.442 177.973 177.300 -1.282 0.000 1.148 53 P CA 0.368 63.062 63.100 -0.676 0.000 0.779 53 P CB 0.211 31.583 31.700 -0.547 0.000 0.780 54 V N 0.903 120.121 119.914 -1.161 0.000 2.469 54 V HA -0.209 3.913 4.120 0.004 0.000 0.251 54 V C 2.344 178.197 176.094 -0.402 0.000 1.064 54 V CA 1.975 63.746 62.300 -0.881 0.000 1.066 54 V CB -0.917 30.739 31.823 -0.277 0.000 0.667 54 V HN -0.002 nan 8.190 nan 0.000 0.461 55 E N 0.154 120.166 120.200 -0.314 0.000 2.160 55 E HA -0.240 4.112 4.350 0.004 0.000 0.195 55 E C 2.182 178.719 176.600 -0.104 0.000 0.991 55 E CA 1.376 57.686 56.400 -0.150 0.000 0.810 55 E CB -0.212 29.417 29.700 -0.118 0.000 0.742 55 E HN 0.655 nan 8.360 nan 0.000 0.466 56 K N -0.542 119.744 120.400 -0.189 0.000 2.103 56 K HA -0.084 4.238 4.320 0.004 0.000 0.204 56 K C 1.943 178.704 176.600 0.267 0.000 1.052 56 K CA 0.902 57.204 56.287 0.024 0.000 0.945 56 K CB -0.037 32.482 32.500 0.032 0.000 0.722 56 K HN 0.167 nan 8.250 nan 0.000 0.443 57 W N 1.185 122.601 121.300 0.194 0.000 2.584 57 W HA 0.046 4.709 4.660 0.005 0.000 0.264 57 W C 1.390 178.002 176.519 0.156 0.000 1.264 57 W CA 0.263 57.750 57.345 0.237 0.000 1.306 57 W CB -0.535 29.116 29.460 0.319 0.000 1.110 57 W HN 0.034 nan 8.180 nan 0.000 0.606 58 R N 0.233 120.892 120.500 0.264 0.000 2.299 58 R HA -0.031 4.311 4.340 0.004 0.000 0.197 58 R C 0.208 176.548 176.300 0.067 0.000 0.971 58 R CA 0.455 56.639 56.100 0.140 0.000 1.030 58 R CB -0.234 30.118 30.300 0.088 0.000 0.932 58 R HN -0.125 nan 8.270 nan 0.000 0.477 59 N N 0.046 118.784 118.700 0.063 0.000 2.827 59 N HA 0.042 4.784 4.740 0.004 0.000 0.240 59 N C -1.838 173.673 175.510 0.003 0.000 1.352 59 N CA -0.194 52.867 53.050 0.018 0.000 0.760 59 N CB 1.369 39.865 38.487 0.015 0.000 1.426 59 N HN -0.239 nan 8.380 nan 0.000 0.561 60 V N 3.733 123.612 119.914 -0.059 0.000 2.259 60 V HA 0.365 4.487 4.120 0.004 0.000 0.267 60 V C 0.627 176.679 176.094 -0.070 0.000 1.051 60 V CA -0.812 61.413 62.300 -0.126 0.000 0.830 60 V CB 0.341 31.948 31.823 -0.359 0.000 1.080 60 V HN 0.720 nan 8.190 nan 0.000 0.467 61 N N 4.011 122.696 118.700 -0.025 0.000 2.701 61 N HA -0.276 4.467 4.740 0.004 0.000 0.250 61 N C 1.172 176.671 175.510 -0.018 0.000 1.046 61 N CA 0.965 54.007 53.050 -0.012 0.000 0.733 61 N CB -0.729 37.754 38.487 -0.007 0.000 0.973 61 N HN 1.309 nan 8.380 nan 0.000 0.541 62 G N -2.269 106.518 108.800 -0.022 0.000 2.179 62 G HA2 -0.265 3.697 3.960 0.004 0.000 0.220 62 G HA3 -0.265 3.697 3.960 0.004 0.000 0.220 62 G C -0.051 174.826 174.900 -0.039 0.000 0.990 62 G CA 0.087 45.173 45.100 -0.024 0.000 0.646 62 G HN 0.334 nan 8.290 nan 0.000 0.517 63 V N 1.793 121.675 119.914 -0.054 0.000 2.383 63 V HA 0.491 4.613 4.120 0.004 0.000 0.275 63 V C 0.276 176.319 176.094 -0.084 0.000 1.036 63 V CA -0.912 61.338 62.300 -0.082 0.000 0.889 63 V CB 1.625 33.396 31.823 -0.086 0.000 0.985 63 V HN 0.327 nan 8.190 nan 0.000 0.459 64 N N 4.854 123.496 118.700 -0.096 0.000 2.602 64 N HA 0.255 4.997 4.740 0.004 0.000 0.238 64 N C 0.753 176.201 175.510 -0.104 0.000 1.084 64 N CA -0.047 52.967 53.050 -0.060 0.000 0.952 64 N CB 0.794 39.250 38.487 -0.052 0.000 1.244 64 N HN 0.678 nan 8.380 nan 0.000 0.512 65 L N 2.161 123.372 121.223 -0.020 0.000 2.156 65 L HA -0.120 4.222 4.340 0.004 0.000 0.208 65 L C 1.999 178.861 176.870 -0.013 0.000 1.095 65 L CA 0.489 55.342 54.840 0.021 0.000 0.770 65 L CB -0.189 42.017 42.059 0.244 0.000 0.914 65 L HN 0.418 nan 8.230 nan 0.000 0.439 66 L N 0.418 121.673 121.223 0.053 0.000 2.042 66 L HA -0.248 4.094 4.340 0.004 0.000 0.210 66 L C 2.515 179.257 176.870 -0.214 0.000 1.076 66 L CA 1.942 56.635 54.840 -0.246 0.000 0.749 66 L CB -0.449 41.699 42.059 0.147 0.000 0.893 66 L HN 0.309 nan 8.230 nan 0.000 0.432 67 E N -0.711 119.440 120.200 -0.082 0.000 2.072 67 E HA -0.216 4.136 4.350 0.004 0.000 0.191 67 E C 2.215 178.718 176.600 -0.161 0.000 0.985 67 E CA 1.308 57.673 56.400 -0.058 0.000 0.801 67 E CB -0.228 29.433 29.700 -0.065 0.000 0.750 67 E HN 0.593 nan 8.360 nan 0.000 0.452 68 L N 0.701 121.732 121.223 -0.319 0.000 2.093 68 L HA -0.167 4.175 4.340 0.004 0.000 0.208 68 L C 2.845 179.537 176.870 -0.298 0.000 1.085 68 L CA 0.983 55.506 54.840 -0.527 0.000 0.755 68 L CB -0.444 40.901 42.059 -1.191 0.000 0.904 68 L HN 0.379 nan 8.230 nan 0.000 0.435 69 M N -0.732 118.706 119.600 -0.270 0.000 2.086 69 M HA -0.257 4.225 4.480 0.004 0.000 0.261 69 M C 2.329 178.479 176.300 -0.250 0.000 1.067 69 M CA 2.078 57.224 55.300 -0.255 0.000 1.116 69 M CB -0.542 31.656 32.600 -0.671 0.000 1.348 69 M HN 0.175 nan 8.290 nan 0.000 0.407 70 Y N 0.350 120.541 120.300 -0.182 0.000 2.242 70 Y HA -0.217 4.335 4.550 0.003 0.000 0.291 70 Y C 2.582 178.429 175.900 -0.088 0.000 1.137 70 Y CA 1.363 59.382 58.100 -0.134 0.000 1.181 70 Y CB -0.161 38.220 38.460 -0.132 0.000 0.989 70 Y HN 0.261 nan 8.280 nan 0.000 0.527 71 K N -0.480 119.958 120.400 0.063 0.000 2.001 71 K HA -0.163 4.159 4.320 0.004 0.000 0.208 71 K C 0.130 176.759 176.600 0.048 0.000 1.048 71 K CA 1.568 57.871 56.287 0.027 0.000 0.932 71 K CB 0.022 32.506 32.500 -0.026 0.000 0.715 71 K HN -0.002 nan 8.250 nan 0.000 0.437 72 D N -0.795 119.650 120.400 0.075 0.000 2.400 72 D HA 0.127 4.769 4.640 0.004 0.000 0.272 72 D C -2.169 174.248 176.300 0.194 0.000 1.220 72 D CA -2.177 51.916 54.000 0.154 0.000 0.897 72 D CB 1.232 42.175 40.800 0.239 0.000 1.134 72 D HN -0.115 nan 8.370 nan 0.000 0.507 73 P HA -0.100 nan 4.420 nan 0.000 0.219 73 P C 1.114 178.467 177.300 0.090 0.000 1.150 73 P CA 0.660 63.810 63.100 0.084 0.000 0.814 73 P CB 0.507 32.229 31.700 0.037 0.000 0.787 74 K N 0.191 120.635 120.400 0.073 0.000 2.209 74 K HA -0.140 4.182 4.320 0.004 0.000 0.204 74 K C 2.213 178.816 176.600 0.006 0.000 1.048 74 K CA 1.223 57.535 56.287 0.043 0.000 0.940 74 K CB -0.097 32.424 32.500 0.035 0.000 0.729 74 K HN 0.167 nan 8.250 nan 0.000 0.451 75 K N -0.791 119.610 120.400 0.002 0.000 2.276 75 K HA -0.037 4.285 4.320 0.004 0.000 0.198 75 K C 1.048 177.464 176.600 -0.308 0.000 1.052 75 K CA 0.375 56.557 56.287 -0.176 0.000 0.984 75 K CB 0.239 32.623 32.500 -0.193 0.000 0.836 75 K HN 0.089 nan 8.250 nan 0.000 0.490 76 W N -0.140 121.159 121.300 -0.003 0.000 2.975 76 W HA 0.363 5.025 4.660 0.004 0.000 0.316 76 W C 1.752 178.285 176.519 0.023 0.000 1.131 76 W CA 0.099 57.444 57.345 -0.000 0.000 1.624 76 W CB 0.528 29.973 29.460 -0.025 0.000 1.038 76 W HN 0.082 nan 8.180 nan 0.000 0.571 77 A N 0.401 123.334 122.820 0.188 0.000 1.978 77 A HA -0.214 4.108 4.320 0.004 0.000 0.220 77 A C 2.004 179.694 177.584 0.178 0.000 1.170 77 A CA 1.557 53.692 52.037 0.165 0.000 0.636 77 A CB -0.482 18.586 19.000 0.114 0.000 0.810 77 A HN 0.208 nan 8.150 nan 0.000 0.448 78 M N -0.138 119.523 119.600 0.101 0.000 2.134 78 M HA -0.019 4.464 4.480 0.004 0.000 0.262 78 M C -0.902 175.410 176.300 0.020 0.000 1.076 78 M CA 1.556 56.883 55.300 0.045 0.000 1.143 78 M CB -1.350 31.251 32.600 0.003 0.000 1.346 78 M HN 0.214 nan 8.290 nan 0.000 0.421 79 P HA -0.165 nan 4.420 nan 0.000 0.221 79 P C 1.652 179.019 177.300 0.111 0.000 1.150 79 P CA 1.143 64.268 63.100 0.042 0.000 0.800 79 P CB -0.537 31.187 31.700 0.040 0.000 0.787 80 F N 1.814 121.792 119.950 0.047 0.000 2.046 80 F HA -0.188 4.341 4.527 0.003 0.000 0.297 80 F C 2.304 178.013 175.800 -0.151 0.000 1.123 80 F CA 1.786 59.768 58.000 -0.031 0.000 1.199 80 F CB -0.857 38.112 39.000 -0.052 0.000 0.972 80 F HN -0.210 nan 8.300 nan 0.000 0.474 81 Q N -0.182 119.499 119.800 -0.197 0.000 2.226 81 Q HA -0.164 4.178 4.340 0.004 0.000 0.204 81 Q C 2.526 178.325 176.000 -0.336 0.000 0.975 81 Q CA 1.394 57.004 55.803 -0.321 0.000 0.866 81 Q CB -0.941 27.773 28.738 -0.040 0.000 0.915 81 Q HN 0.464 nan 8.270 nan 0.000 0.440 82 S N -0.282 115.266 115.700 -0.253 0.000 2.368 82 S HA -0.165 4.307 4.470 0.004 0.000 0.225 82 S C 1.803 176.225 174.600 -0.297 0.000 1.030 82 S CA 0.812 58.832 58.200 -0.299 0.000 0.999 82 S CB -0.221 62.836 63.200 -0.238 0.000 0.844 82 S HN 0.455 nan 8.310 nan 0.000 0.459 83 Y N 1.882 121.958 120.300 -0.373 0.000 2.242 83 Y HA -0.060 4.492 4.550 0.003 0.000 0.291 83 Y C 2.169 177.804 175.900 -0.441 0.000 1.137 83 Y CA 1.320 59.215 58.100 -0.342 0.000 1.181 83 Y CB -0.530 37.778 38.460 -0.254 0.000 0.989 83 Y HN 0.098 nan 8.280 nan 0.000 0.527 84 V N -0.596 118.843 119.914 -0.791 0.000 2.255 84 V HA -0.370 3.753 4.120 0.004 0.000 0.247 84 V C 2.283 178.099 176.094 -0.463 0.000 1.051 84 V CA 2.514 64.248 62.300 -0.945 0.000 1.018 84 V CB -1.256 29.744 31.823 -1.371 0.000 0.641 84 V HN 0.434 nan 8.190 nan 0.000 0.445 85 T N 0.667 114.988 114.554 -0.388 0.000 2.653 85 T HA -0.278 4.074 4.350 0.004 0.000 0.268 85 T C 1.882 176.430 174.700 -0.254 0.000 1.035 85 T CA 2.247 64.202 62.100 -0.241 0.000 1.154 85 T CB -0.470 68.249 68.868 -0.249 0.000 0.862 85 T HN 0.326 nan 8.240 nan 0.000 0.441 86 L N 1.588 122.599 121.223 -0.353 0.000 2.017 86 L HA -0.115 4.227 4.340 0.004 0.000 0.208 86 L C 2.729 179.424 176.870 -0.293 0.000 1.073 86 L CA 2.524 57.164 54.840 -0.333 0.000 0.745 86 L CB -1.378 40.448 42.059 -0.388 0.000 0.894 86 L HN 0.480 nan 8.230 nan 0.000 0.432 87 T N -3.829 110.502 114.554 -0.371 0.000 2.867 87 T HA -0.170 4.182 4.350 0.004 0.000 0.268 87 T C 1.894 176.532 174.700 -0.103 0.000 1.057 87 T CA 1.312 63.287 62.100 -0.209 0.000 1.136 87 T CB -0.385 68.452 68.868 -0.051 0.000 0.874 87 T HN 0.216 nan 8.240 nan 0.000 0.466 88 M N 0.722 120.266 119.600 -0.094 0.000 2.067 88 M HA 0.092 4.574 4.480 0.004 0.000 0.260 88 M C 2.269 178.517 176.300 -0.085 0.000 1.069 88 M CA 1.029 56.257 55.300 -0.121 0.000 1.117 88 M CB -1.462 31.095 32.600 -0.072 0.000 1.334 88 M HN 0.260 nan 8.290 nan 0.000 0.407 89 L N 0.516 121.741 121.223 0.003 0.000 2.042 89 L HA -0.206 4.136 4.340 0.004 0.000 0.210 89 L C 2.499 179.403 176.870 0.057 0.000 1.076 89 L CA 1.810 56.693 54.840 0.071 0.000 0.749 89 L CB -1.445 40.622 42.059 0.012 0.000 0.893 89 L HN 0.427 nan 8.230 nan 0.000 0.432 90 Q N -1.446 118.348 119.800 -0.010 0.000 2.112 90 Q HA -0.210 4.132 4.340 0.004 0.000 0.206 90 Q C 2.337 178.341 176.000 0.007 0.000 0.987 90 Q CA 2.053 57.859 55.803 0.005 0.000 0.858 90 Q CB -0.184 28.532 28.738 -0.036 0.000 0.905 90 Q HN 0.437 nan 8.270 nan 0.000 0.420 91 S N -0.550 115.120 115.700 -0.050 0.000 2.357 91 S HA -0.111 4.361 4.470 0.004 0.000 0.221 91 S C 1.673 176.245 174.600 -0.047 0.000 1.031 91 S CA 0.626 58.778 58.200 -0.080 0.000 0.982 91 S CB -0.226 62.877 63.200 -0.162 0.000 0.853 91 S HN 0.418 nan 8.310 nan 0.000 0.458 92 H N 1.359 120.420 119.070 -0.015 0.000 2.390 92 H HA -0.069 4.489 4.556 0.003 0.000 0.298 92 H C 2.463 177.781 175.328 -0.016 0.000 1.106 92 H CA 1.897 57.929 56.048 -0.027 0.000 1.297 92 H CB -0.603 29.120 29.762 -0.064 0.000 1.375 92 H HN 0.568 nan 8.280 nan 0.000 0.509 93 T N -2.223 112.412 114.554 0.136 0.000 3.069 93 T HA 0.448 4.800 4.350 0.004 0.000 0.252 93 T C 0.983 175.708 174.700 0.041 0.000 1.053 93 T CA 0.201 62.343 62.100 0.071 0.000 0.964 93 T CB -0.046 68.913 68.868 0.153 0.000 1.005 93 T HN 0.347 nan 8.240 nan 0.000 0.532 94 A N 3.432 126.284 122.820 0.053 0.000 2.567 94 A HA 0.467 4.789 4.320 0.004 0.000 0.240 94 A C -2.337 175.261 177.584 0.023 0.000 1.053 94 A CA -0.888 51.172 52.037 0.039 0.000 0.755 94 A CB -0.300 18.715 19.000 0.025 0.000 0.978 94 A HN 0.355 nan 8.150 nan 0.000 0.507 95 P HA 0.504 nan 4.420 nan 0.000 0.277 95 P C -0.255 177.055 177.300 0.017 0.000 1.240 95 P CA -0.099 63.007 63.100 0.009 0.000 0.798 95 P CB 1.384 33.091 31.700 0.011 0.000 0.979 96 T N 1.055 115.619 114.554 0.017 0.000 3.047 96 T HA 0.282 4.635 4.350 0.004 0.000 0.340 96 T C -0.267 174.447 174.700 0.023 0.000 1.421 96 T CA -0.561 61.553 62.100 0.023 0.000 1.090 96 T CB 0.354 69.240 68.868 0.029 0.000 1.292 96 T HN 0.128 nan 8.240 nan 0.000 0.480 97 N N 2.432 121.146 118.700 0.023 0.000 2.251 97 N HA 0.236 4.978 4.740 0.004 0.000 0.217 97 N C -0.206 175.321 175.510 0.027 0.000 1.124 97 N CA 0.024 53.087 53.050 0.023 0.000 0.843 97 N CB 0.464 38.962 38.487 0.019 0.000 1.024 97 N HN 0.503 nan 8.380 nan 0.000 0.501 98 K N 0.203 120.623 120.400 0.033 0.000 2.087 98 K HA 0.293 4.615 4.320 0.004 0.000 0.255 98 K C 0.928 177.554 176.600 0.044 0.000 0.988 98 K CA -0.453 55.856 56.287 0.037 0.000 0.915 98 K CB 1.645 34.170 32.500 0.042 0.000 1.043 98 K HN -0.172 nan 8.250 nan 0.000 0.457 99 K N 0.614 121.039 120.400 0.040 0.000 2.418 99 K HA 0.030 4.353 4.320 0.004 0.000 0.195 99 K C -0.174 176.470 176.600 0.074 0.000 1.035 99 K CA 0.359 56.673 56.287 0.045 0.000 1.003 99 K CB 0.082 32.593 32.500 0.018 0.000 0.793 99 K HN 0.232 nan 8.250 nan 0.000 0.494 100 L N 0.298 121.566 121.223 0.074 0.000 2.455 100 L HA 0.318 4.660 4.340 0.004 0.000 0.264 100 L C -1.663 175.259 176.870 0.085 0.000 0.968 100 L CA -0.554 54.349 54.840 0.104 0.000 0.827 100 L CB 1.933 44.028 42.059 0.060 0.000 1.317 100 L HN -0.264 nan 8.230 nan 0.000 0.407 101 K N 5.175 125.637 120.400 0.103 0.000 2.345 101 K HA 0.737 5.059 4.320 0.004 0.000 0.255 101 K C -1.671 174.954 176.600 0.041 0.000 0.934 101 K CA -0.552 55.771 56.287 0.060 0.000 0.801 101 K CB 1.309 33.845 32.500 0.059 0.000 1.137 101 K HN 0.681 nan 8.250 nan 0.000 0.424 102 I N 4.255 124.821 120.570 -0.008 0.000 2.545 102 I HA 0.419 4.591 4.170 0.004 0.000 0.292 102 I C -0.607 175.501 176.117 -0.015 0.000 1.040 102 I CA -0.856 60.420 61.300 -0.040 0.000 1.068 102 I CB 2.106 39.994 38.000 -0.187 0.000 1.251 102 I HN 0.517 nan 8.210 nan 0.000 0.424 103 M N 4.427 124.035 119.600 0.013 0.000 2.327 103 M HA 0.313 4.796 4.480 0.004 0.000 0.298 103 M C -0.693 175.637 176.300 0.049 0.000 1.065 103 M CA -0.537 54.768 55.300 0.009 0.000 0.916 103 M CB 2.888 35.476 32.600 -0.020 0.000 1.630 103 M HN 0.534 nan 8.290 nan 0.000 0.442 104 E N 4.384 124.609 120.200 0.042 0.000 2.290 104 E HA 0.276 4.628 4.350 0.004 0.000 0.277 104 E C -0.347 176.308 176.600 0.092 0.000 1.035 104 E CA 0.091 56.540 56.400 0.081 0.000 0.873 104 E CB 0.657 30.391 29.700 0.056 0.000 1.029 104 E HN 0.536 nan 8.360 nan 0.000 0.419 105 R N 1.143 121.744 120.500 0.169 0.000 3.868 105 R HA -0.203 4.139 4.340 0.004 0.000 0.476 105 R C -0.899 175.510 176.300 0.182 0.000 0.241 105 R CA 1.089 57.325 56.100 0.226 0.000 1.496 105 R CB -1.654 28.796 30.300 0.250 0.000 1.052 105 R HN 0.885 nan 8.270 nan 0.000 0.541 106 S N -1.905 113.913 115.700 0.197 0.000 2.627 106 S HA 0.309 4.781 4.470 0.004 0.000 0.268 106 S C 0.396 175.044 174.600 0.079 0.000 1.130 106 S CA -0.343 57.981 58.200 0.207 0.000 0.819 106 S CB 0.969 64.463 63.200 0.489 0.000 1.100 106 S HN 0.736 nan 8.310 nan 0.000 0.465 107 I N 0.423 120.986 120.570 -0.011 0.000 2.423 107 I HA -0.069 4.103 4.170 0.004 0.000 0.254 107 I C 1.501 177.274 176.117 -0.573 0.000 1.151 107 I CA 1.452 62.562 61.300 -0.318 0.000 1.421 107 I CB -0.235 37.511 38.000 -0.423 0.000 1.079 107 I HN 0.692 nan 8.210 nan 0.000 0.431 108 F N 0.539 120.287 119.950 -0.335 0.000 2.186 108 F HA -0.194 4.334 4.527 0.003 0.000 0.299 108 F C 2.827 178.001 175.800 -1.042 0.000 1.090 108 F CA 1.239 58.719 58.000 -0.866 0.000 1.307 108 F CB -0.742 37.922 39.000 -0.560 0.000 1.019 108 F HN 0.156 nan 8.300 nan 0.000 0.489 109 S N 0.393 115.893 115.700 -0.332 0.000 2.406 109 S HA -0.043 4.430 4.470 0.004 0.000 0.228 109 S C 2.221 176.819 174.600 -0.003 0.000 1.020 109 S CA 0.519 58.616 58.200 -0.172 0.000 0.965 109 S CB -0.887 62.516 63.200 0.339 0.000 0.798 109 S HN 0.268 nan 8.310 nan 0.000 0.488 110 A N 2.784 125.576 122.820 -0.047 0.000 1.873 110 A HA -0.145 4.177 4.320 0.004 0.000 0.218 110 A C 2.335 179.858 177.584 -0.102 0.000 1.193 110 A CA 1.808 53.834 52.037 -0.018 0.000 0.629 110 A CB -0.806 18.133 19.000 -0.102 0.000 0.826 110 A HN 0.553 nan 8.150 nan 0.000 0.447 111 R N -1.669 118.541 120.500 -0.483 0.000 2.061 111 R HA -0.115 4.228 4.340 0.004 0.000 0.230 111 R C 2.033 178.141 176.300 -0.320 0.000 1.140 111 R CA 1.910 57.607 56.100 -0.672 0.000 0.940 111 R CB -0.430 29.027 30.300 -1.406 0.000 0.839 111 R HN 0.685 nan 8.270 nan 0.000 0.429 112 Y N -1.253 118.806 120.300 -0.401 0.000 2.475 112 Y HA -0.101 4.451 4.550 0.003 0.000 0.289 112 Y C 2.188 177.922 175.900 -0.277 0.000 1.121 112 Y CA 0.001 57.870 58.100 -0.385 0.000 1.257 112 Y CB 0.342 38.389 38.460 -0.687 0.000 1.026 112 Y HN 0.220 nan 8.280 nan 0.000 0.555 113 C N -2.079 117.147 119.300 -0.123 0.000 2.503 113 C HA 0.120 4.583 4.460 0.004 0.000 0.344 113 C C 2.185 177.069 174.990 -0.177 0.000 1.610 113 C CA -0.296 58.600 59.018 -0.203 0.000 2.351 113 C CB -1.032 26.463 27.740 -0.408 0.000 2.044 113 C HN 0.340 nan 8.230 nan 0.000 0.680 114 F N 1.620 121.576 119.950 0.010 0.000 2.128 114 F HA -0.058 4.471 4.527 0.004 0.000 0.295 114 F C 2.433 178.291 175.800 0.098 0.000 1.100 114 F CA 1.382 59.431 58.000 0.081 0.000 1.260 114 F CB -0.954 38.118 39.000 0.119 0.000 1.009 114 F HN -0.059 nan 8.300 nan 0.000 0.476 115 V N 0.075 120.143 119.914 0.257 0.000 2.295 115 V HA -0.281 3.841 4.120 0.004 0.000 0.246 115 V C 2.381 178.586 176.094 0.186 0.000 1.049 115 V CA 2.179 64.625 62.300 0.243 0.000 1.024 115 V CB -0.563 31.438 31.823 0.296 0.000 0.648 115 V HN 0.253 nan 8.190 nan 0.000 0.447 116 E N 1.053 121.328 120.200 0.125 0.000 2.085 116 E HA -0.245 4.108 4.350 0.004 0.000 0.194 116 E C 1.929 178.522 176.600 -0.012 0.000 0.994 116 E CA 1.944 58.366 56.400 0.037 0.000 0.801 116 E CB -0.503 29.216 29.700 0.032 0.000 0.743 116 E HN 0.591 nan 8.360 nan 0.000 0.453 117 N N -0.782 117.923 118.700 0.010 0.000 2.188 117 N HA -0.045 4.697 4.740 0.004 0.000 0.184 117 N C 1.662 177.228 175.510 0.093 0.000 1.018 117 N CA 1.408 54.470 53.050 0.019 0.000 0.858 117 N CB -0.070 38.389 38.487 -0.046 0.000 0.989 117 N HN 0.237 nan 8.380 nan 0.000 0.426 118 M N -0.358 119.327 119.600 0.140 0.000 2.229 118 M HA -0.090 4.392 4.480 0.004 0.000 0.264 118 M C 2.213 178.553 176.300 0.067 0.000 1.063 118 M CA 0.939 56.329 55.300 0.149 0.000 1.114 118 M CB -0.146 32.567 32.600 0.189 0.000 1.387 118 M HN 0.158 nan 8.290 nan 0.000 0.420 119 R N 0.907 121.403 120.500 -0.006 0.000 2.080 119 R HA -0.151 4.191 4.340 0.004 0.000 0.236 119 R C 2.167 178.406 176.300 -0.102 0.000 1.137 119 R CA 1.773 57.790 56.100 -0.139 0.000 0.943 119 R CB -0.133 29.872 30.300 -0.492 0.000 0.846 119 R HN 0.299 nan 8.270 nan 0.000 0.431 120 R N 0.356 120.808 120.500 -0.081 0.000 2.105 120 R HA -0.133 4.209 4.340 0.004 0.000 0.239 120 R C 1.974 178.276 176.300 0.002 0.000 1.135 120 R CA 1.898 57.972 56.100 -0.044 0.000 0.967 120 R CB -0.492 29.792 30.300 -0.027 0.000 0.861 120 R HN 0.645 nan 8.270 nan 0.000 0.442 121 N N -1.016 117.708 118.700 0.039 0.000 2.412 121 N HA -0.002 4.740 4.740 0.004 0.000 0.184 121 N C 0.920 176.459 175.510 0.049 0.000 1.101 121 N CA 0.546 53.634 53.050 0.063 0.000 0.881 121 N CB 0.758 39.315 38.487 0.116 0.000 0.969 121 N HN 0.213 nan 8.380 nan 0.000 0.459 122 G N 0.064 108.885 108.800 0.035 0.000 2.176 122 G HA2 -0.300 3.662 3.960 0.004 0.000 0.232 122 G HA3 -0.300 3.662 3.960 0.004 0.000 0.232 122 G C 0.895 175.820 174.900 0.042 0.000 0.986 122 G CA 0.306 45.423 45.100 0.030 0.000 0.643 122 G HN 0.349 nan 8.290 nan 0.000 0.522 123 S N -0.361 115.375 115.700 0.059 0.000 2.368 123 S HA 0.085 4.558 4.470 0.004 0.000 0.225 123 S C 1.123 175.764 174.600 0.069 0.000 1.030 123 S CA 0.900 59.140 58.200 0.067 0.000 0.999 123 S CB -0.051 63.201 63.200 0.086 0.000 0.844 123 S HN 0.496 nan 8.310 nan 0.000 0.459 124 L N 2.917 124.186 121.223 0.076 0.000 2.262 124 L HA 0.281 4.624 4.340 0.004 0.000 0.288 124 L C 0.090 177.005 176.870 0.074 0.000 1.035 124 L CA -0.624 54.270 54.840 0.090 0.000 0.820 124 L CB 0.819 42.962 42.059 0.140 0.000 1.204 124 L HN 0.115 nan 8.230 nan 0.000 0.424 125 E N 2.579 122.817 120.200 0.063 0.000 2.422 125 E HA -0.087 4.265 4.350 0.004 0.000 0.260 125 E C 0.543 177.201 176.600 0.097 0.000 1.108 125 E CA -0.112 56.323 56.400 0.057 0.000 0.943 125 E CB 0.867 30.590 29.700 0.039 0.000 0.961 125 E HN 0.564 nan 8.360 nan 0.000 0.443 126 Q N 1.339 121.195 119.800 0.094 0.000 2.096 126 Q HA -0.198 4.145 4.340 0.004 0.000 0.208 126 Q C 1.932 178.026 176.000 0.155 0.000 0.993 126 Q CA 2.139 58.031 55.803 0.148 0.000 0.862 126 Q CB -0.447 28.353 28.738 0.103 0.000 0.915 126 Q HN 0.787 nan 8.270 nan 0.000 0.416 127 G N -0.022 108.831 108.800 0.088 0.000 2.432 127 G HA2 -0.230 3.733 3.960 0.004 0.000 0.219 127 G HA3 -0.230 3.733 3.960 0.004 0.000 0.219 127 G C 1.289 176.223 174.900 0.057 0.000 1.135 127 G CA 0.720 45.854 45.100 0.056 0.000 0.767 127 G HN 0.266 nan 8.290 nan 0.000 0.550 128 M N -1.104 118.543 119.600 0.079 0.000 2.156 128 M HA 0.070 4.552 4.480 0.004 0.000 0.264 128 M C 2.322 178.692 176.300 0.117 0.000 1.067 128 M CA 1.043 56.388 55.300 0.076 0.000 1.131 128 M CB -0.269 32.373 32.600 0.071 0.000 1.368 128 M HN 0.317 nan 8.290 nan 0.000 0.416 129 Y N 1.678 122.004 120.300 0.043 0.000 2.145 129 Y HA -0.234 4.317 4.550 0.002 0.000 0.286 129 Y C 2.043 177.984 175.900 0.069 0.000 1.145 129 Y CA 1.685 59.823 58.100 0.064 0.000 1.148 129 Y CB -0.585 37.913 38.460 0.064 0.000 0.981 129 Y HN 0.245 nan 8.280 nan 0.000 0.507 130 N N -0.296 118.335 118.700 -0.115 0.000 2.091 130 N HA -0.188 4.555 4.740 0.004 0.000 0.193 130 N C 1.749 177.176 175.510 -0.140 0.000 1.021 130 N CA 2.138 55.079 53.050 -0.183 0.000 0.862 130 N CB -0.853 37.612 38.487 -0.037 0.000 1.018 130 N HN 0.436 nan 8.380 nan 0.000 0.429 131 T N 1.714 116.234 114.554 -0.057 0.000 2.812 131 T HA 0.057 4.409 4.350 0.004 0.000 0.264 131 T C 2.198 176.914 174.700 0.027 0.000 1.042 131 T CA 0.488 62.586 62.100 -0.004 0.000 1.140 131 T CB -0.183 68.706 68.868 0.035 0.000 0.870 131 T HN 0.116 nan 8.240 nan 0.000 0.445 132 L N 0.795 121.993 121.223 -0.041 0.000 2.017 132 L HA -0.092 4.250 4.340 0.004 0.000 0.208 132 L C 2.948 179.720 176.870 -0.162 0.000 1.073 132 L CA 1.179 55.932 54.840 -0.145 0.000 0.745 132 L CB -0.481 41.544 42.059 -0.057 0.000 0.894 132 L HN 0.121 nan 8.230 nan 0.000 0.432 133 E N -0.011 120.129 120.200 -0.099 0.000 2.085 133 E HA -0.204 4.148 4.350 0.004 0.000 0.194 133 E C 2.176 178.793 176.600 0.028 0.000 0.994 133 E CA 1.055 57.449 56.400 -0.010 0.000 0.801 133 E CB -0.099 29.413 29.700 -0.313 0.000 0.743 133 E HN 0.416 nan 8.360 nan 0.000 0.453 134 E N -0.464 119.710 120.200 -0.043 0.000 2.072 134 E HA -0.164 4.188 4.350 0.004 0.000 0.191 134 E C 2.018 178.602 176.600 -0.026 0.000 0.985 134 E CA 0.505 56.874 56.400 -0.052 0.000 0.801 134 E CB -0.448 29.179 29.700 -0.122 0.000 0.750 134 E HN 0.384 nan 8.360 nan 0.000 0.452 135 W N 0.546 121.767 121.300 -0.131 0.000 2.335 135 W HA -0.210 4.451 4.660 0.003 0.000 0.311 135 W C 2.244 178.722 176.519 -0.069 0.000 1.213 135 W CA 1.288 58.553 57.345 -0.133 0.000 1.274 135 W CB -0.719 28.568 29.460 -0.289 0.000 1.148 135 W HN 0.178 nan 8.180 nan 0.000 0.498 136 Y N 0.298 120.727 120.300 0.214 0.000 2.151 136 Y HA -0.333 4.219 4.550 0.002 0.000 0.284 136 Y C 2.354 178.295 175.900 0.069 0.000 1.166 136 Y CA 1.612 59.760 58.100 0.080 0.000 1.163 136 Y CB -0.561 37.894 38.460 -0.009 0.000 0.974 136 Y HN -0.097 nan 8.280 nan 0.000 0.511 137 K N -0.629 119.900 120.400 0.215 0.000 2.026 137 K HA -0.218 4.104 4.320 0.004 0.000 0.208 137 K C 1.888 178.564 176.600 0.126 0.000 1.048 137 K CA 1.827 58.193 56.287 0.133 0.000 0.929 137 K CB -0.484 32.067 32.500 0.086 0.000 0.713 137 K HN 0.209 nan 8.250 nan 0.000 0.439 138 F N 1.749 121.693 119.950 -0.010 0.000 2.146 138 F HA -0.113 4.416 4.527 0.003 0.000 0.298 138 F C 1.859 177.685 175.800 0.042 0.000 1.096 138 F CA 1.121 59.097 58.000 -0.041 0.000 1.275 138 F CB -0.117 38.765 39.000 -0.198 0.000 1.008 138 F HN -0.109 nan 8.300 nan 0.000 0.480 139 I N 0.349 120.998 120.570 0.132 0.000 2.208 139 I HA -0.315 3.857 4.170 0.004 0.000 0.245 139 I C 2.347 178.430 176.117 -0.057 0.000 1.097 139 I CA 1.672 63.004 61.300 0.052 0.000 1.363 139 I CB -0.622 37.478 38.000 0.165 0.000 1.051 139 I HN 0.192 nan 8.210 nan 0.000 0.413 140 E N 0.610 120.806 120.200 -0.008 0.000 2.097 140 E HA -0.290 4.062 4.350 0.004 0.000 0.196 140 E C 2.084 178.644 176.600 -0.067 0.000 1.000 140 E CA 1.617 58.008 56.400 -0.015 0.000 0.804 140 E CB -0.161 29.559 29.700 0.033 0.000 0.740 140 E HN 0.574 nan 8.360 nan 0.000 0.454 141 E N -0.148 119.965 120.200 -0.146 0.000 2.150 141 E HA -0.115 4.237 4.350 0.004 0.000 0.193 141 E C 2.058 178.512 176.600 -0.243 0.000 0.985 141 E CA 1.441 57.727 56.400 -0.190 0.000 0.814 141 E CB 0.150 29.705 29.700 -0.242 0.000 0.752 141 E HN 0.184 nan 8.360 nan 0.000 0.466 142 S N -0.708 114.775 115.700 -0.360 0.000 2.524 142 S HA 0.206 4.679 4.470 0.004 0.000 0.222 142 S C 0.621 175.171 174.600 -0.083 0.000 1.040 142 S CA -0.359 57.656 58.200 -0.310 0.000 0.915 142 S CB 0.474 63.302 63.200 -0.620 0.000 0.831 142 S HN -0.025 nan 8.310 nan 0.000 0.492 143 I N 2.476 123.020 120.570 -0.043 0.000 2.436 143 I HA 0.362 4.535 4.170 0.004 0.000 0.289 143 I C -0.622 175.527 176.117 0.053 0.000 1.010 143 I CA -0.867 60.475 61.300 0.071 0.000 1.098 143 I CB 1.634 39.689 38.000 0.092 0.000 1.266 143 I HN 0.176 nan 8.210 nan 0.000 0.434 144 H N 6.312 125.379 119.070 -0.005 0.000 2.819 144 H HA 0.384 4.942 4.556 0.004 0.000 0.303 144 H C -1.139 174.155 175.328 -0.057 0.000 1.058 144 H CA -0.057 55.970 56.048 -0.035 0.000 1.471 144 H CB 0.848 30.582 29.762 -0.046 0.000 1.480 144 H HN 0.274 nan 8.280 nan 0.000 0.517 145 V N 6.642 126.191 119.914 -0.609 0.000 2.275 145 V HA 0.090 4.212 4.120 0.004 0.000 0.272 145 V C -0.010 175.710 176.094 -0.623 0.000 1.028 145 V CA -0.838 61.108 62.300 -0.589 0.000 0.810 145 V CB 0.625 32.103 31.823 -0.574 0.000 1.043 145 V HN 0.782 nan 8.190 nan 0.000 0.453 146 Q N 3.589 123.030 119.800 -0.599 0.000 2.271 146 Q HA 0.500 4.842 4.340 0.004 0.000 0.273 146 Q C -0.101 175.839 176.000 -0.100 0.000 1.051 146 Q CA 0.469 56.112 55.803 -0.266 0.000 0.901 146 Q CB 0.965 29.687 28.738 -0.028 0.000 1.174 146 Q HN 0.899 nan 8.270 nan 0.000 0.385 147 A N 4.917 127.684 122.820 -0.089 0.000 2.599 147 A HA 0.336 4.658 4.320 0.004 0.000 0.281 147 A C -0.660 176.825 177.584 -0.164 0.000 1.137 147 A CA -0.675 51.325 52.037 -0.061 0.000 0.767 147 A CB 0.846 19.863 19.000 0.027 0.000 1.266 147 A HN 0.874 nan 8.150 nan 0.000 0.420 148 D N 0.825 121.039 120.400 -0.311 0.000 2.394 148 D HA 0.161 4.803 4.640 0.004 0.000 0.226 148 D C -0.067 176.048 176.300 -0.308 0.000 0.990 148 D CA 0.832 54.527 54.000 -0.509 0.000 0.902 148 D CB 0.662 40.641 40.800 -1.369 0.000 1.038 148 D HN 0.438 nan 8.370 nan 0.000 0.499 149 L N 0.830 121.935 121.223 -0.196 0.000 2.455 149 L HA 0.430 4.772 4.340 0.004 0.000 0.264 149 L C -1.707 175.165 176.870 0.004 0.000 0.968 149 L CA -0.559 54.273 54.840 -0.014 0.000 0.827 149 L CB 2.409 44.560 42.059 0.154 0.000 1.317 149 L HN -0.230 nan 8.230 nan 0.000 0.407 150 I N 5.544 126.103 120.570 -0.019 0.000 2.354 150 I HA 0.416 4.588 4.170 0.004 0.000 0.292 150 I C -0.456 175.662 176.117 0.001 0.000 0.989 150 I CA -0.328 60.960 61.300 -0.021 0.000 1.188 150 I CB 1.517 39.432 38.000 -0.141 0.000 1.342 150 I HN 0.470 nan 8.210 nan 0.000 0.457 151 I N 6.749 127.344 120.570 0.042 0.000 2.297 151 I HA 0.133 4.305 4.170 0.004 0.000 0.291 151 I C -0.842 175.304 176.117 0.048 0.000 1.033 151 I CA -0.615 60.703 61.300 0.031 0.000 1.253 151 I CB 0.569 38.586 38.000 0.029 0.000 1.396 151 I HN 0.452 nan 8.210 nan 0.000 0.476 152 Y N 8.040 128.264 120.300 -0.127 0.000 2.404 152 Y HA 0.417 4.969 4.550 0.004 0.000 0.344 152 Y C -0.519 175.310 175.900 -0.119 0.000 0.970 152 Y CA -1.521 56.505 58.100 -0.123 0.000 1.180 152 Y CB 0.708 39.074 38.460 -0.158 0.000 1.138 152 Y HN 0.374 nan 8.280 nan 0.000 0.510 153 L N 8.031 129.238 121.223 -0.026 0.000 2.356 153 L HA 0.368 4.711 4.340 0.004 0.000 0.282 153 L C 0.555 177.216 176.870 -0.349 0.000 1.132 153 L CA -0.190 54.528 54.840 -0.204 0.000 0.923 153 L CB 0.008 42.002 42.059 -0.109 0.000 1.278 153 L HN 0.490 nan 8.230 nan 0.000 0.436 154 R N 2.548 122.656 120.500 -0.654 0.000 2.347 154 R HA 0.304 4.646 4.340 0.004 0.000 0.304 154 R C -0.049 176.103 176.300 -0.247 0.000 1.072 154 R CA 0.032 55.708 56.100 -0.705 0.000 0.980 154 R CB 0.733 30.571 30.300 -0.770 0.000 0.986 154 R HN 0.660 nan 8.270 nan 0.000 0.448 155 T N 0.039 114.540 114.554 -0.089 0.000 2.887 155 T HA 0.433 4.785 4.350 0.004 0.000 0.292 155 T C -0.280 174.401 174.700 -0.032 0.000 1.087 155 T CA -0.972 61.108 62.100 -0.034 0.000 1.009 155 T CB 1.622 70.488 68.868 -0.005 0.000 1.203 155 T HN 0.506 nan 8.240 nan 0.000 0.518 156 S N 0.443 116.090 115.700 -0.088 0.000 2.585 156 S HA 0.440 4.912 4.470 0.004 0.000 0.277 156 S C -1.958 172.537 174.600 -0.175 0.000 1.241 156 S CA -1.271 56.808 58.200 -0.201 0.000 1.041 156 S CB 0.870 63.999 63.200 -0.118 0.000 0.987 156 S HN 0.506 nan 8.310 nan 0.000 0.512 157 P HA -0.156 nan 4.420 nan 0.000 0.217 157 P C 0.896 178.200 177.300 0.006 0.000 1.151 157 P CA 1.412 64.449 63.100 -0.105 0.000 0.849 157 P CB 0.036 31.659 31.700 -0.128 0.000 0.787 158 E N -1.085 119.109 120.200 -0.009 0.000 2.107 158 E HA -0.082 4.271 4.350 0.004 0.000 0.191 158 E C 2.018 178.677 176.600 0.099 0.000 0.982 158 E CA 0.680 57.116 56.400 0.059 0.000 0.809 158 E CB -1.129 28.582 29.700 0.020 0.000 0.756 158 E HN 0.026 nan 8.360 nan 0.000 0.459 159 V N 0.991 120.932 119.914 0.046 0.000 2.358 159 V HA -0.241 3.881 4.120 0.004 0.000 0.246 159 V C 2.184 178.314 176.094 0.060 0.000 1.047 159 V CA 1.804 64.129 62.300 0.041 0.000 1.035 159 V CB -0.743 31.087 31.823 0.012 0.000 0.658 159 V HN 0.351 nan 8.190 nan 0.000 0.452 160 A N -1.127 121.737 122.820 0.074 0.000 1.930 160 A HA -0.231 4.091 4.320 0.004 0.000 0.217 160 A C 2.149 179.813 177.584 0.133 0.000 1.175 160 A CA 1.751 53.846 52.037 0.096 0.000 0.627 160 A CB -0.702 18.360 19.000 0.104 0.000 0.815 160 A HN 0.601 nan 8.150 nan 0.000 0.443 161 Y N 0.471 120.790 120.300 0.032 0.000 2.181 161 Y HA -0.171 4.382 4.550 0.004 0.000 0.288 161 Y C 2.362 178.279 175.900 0.027 0.000 1.146 161 Y CA 2.077 60.199 58.100 0.037 0.000 1.164 161 Y CB -0.209 38.269 38.460 0.030 0.000 0.982 161 Y HN 0.455 nan 8.280 nan 0.000 0.515 162 E N -0.095 120.118 120.200 0.021 0.000 2.051 162 E HA -0.253 4.099 4.350 0.004 0.000 0.192 162 E C 2.343 178.892 176.600 -0.085 0.000 0.991 162 E CA 1.238 57.603 56.400 -0.058 0.000 0.799 162 E CB -0.082 29.627 29.700 0.015 0.000 0.748 162 E HN 0.469 nan 8.360 nan 0.000 0.449 163 R N 0.141 120.621 120.500 -0.033 0.000 2.105 163 R HA -0.138 4.204 4.340 0.004 0.000 0.239 163 R C 2.456 178.728 176.300 -0.047 0.000 1.135 163 R CA 1.338 57.424 56.100 -0.023 0.000 0.967 163 R CB -0.250 30.060 30.300 0.015 0.000 0.861 163 R HN 0.264 nan 8.270 nan 0.000 0.442 164 I N 0.318 120.843 120.570 -0.075 0.000 2.252 164 I HA -0.267 3.905 4.170 0.004 0.000 0.245 164 I C 2.226 178.247 176.117 -0.160 0.000 1.102 164 I CA 1.058 62.304 61.300 -0.090 0.000 1.385 164 I CB -0.165 37.791 38.000 -0.074 0.000 1.064 164 I HN 0.087 nan 8.210 nan 0.000 0.414 165 R N 0.805 121.140 120.500 -0.275 0.000 2.081 165 R HA -0.136 4.206 4.340 0.004 0.000 0.235 165 R C 2.100 178.321 176.300 -0.132 0.000 1.131 165 R CA 1.213 57.164 56.100 -0.248 0.000 0.960 165 R CB -0.960 29.144 30.300 -0.326 0.000 0.856 165 R HN 0.529 nan 8.270 nan 0.000 0.436 166 Q N 0.071 119.810 119.800 -0.102 0.000 2.084 166 Q HA -0.135 4.207 4.340 0.004 0.000 0.202 166 Q C 2.246 178.218 176.000 -0.046 0.000 0.978 166 Q CA 1.369 57.136 55.803 -0.059 0.000 0.844 166 Q CB -0.194 28.520 28.738 -0.040 0.000 0.898 166 Q HN 0.290 nan 8.270 nan 0.000 0.426 167 R N 0.282 120.755 120.500 -0.044 0.000 2.075 167 R HA -0.068 4.274 4.340 0.004 0.000 0.232 167 R C 0.778 177.059 176.300 -0.032 0.000 1.126 167 R CA 1.070 57.154 56.100 -0.027 0.000 0.963 167 R CB -0.139 30.153 30.300 -0.013 0.000 0.858 167 R HN 0.213 nan 8.270 nan 0.000 0.435 168 A N 1.037 123.827 122.820 -0.049 0.000 2.791 168 A HA -0.215 4.107 4.320 0.004 0.000 0.292 168 A C -0.458 177.105 177.584 -0.036 0.000 1.487 168 A CA 0.967 52.974 52.037 -0.050 0.000 0.760 168 A CB -1.835 17.138 19.000 -0.045 0.000 1.031 168 A HN 0.494 nan 8.150 nan 0.000 0.503 169 R N 0.399 120.883 120.500 -0.026 0.000 2.502 169 R HA 0.188 4.530 4.340 0.004 0.000 0.292 169 R C 1.828 178.109 176.300 -0.031 0.000 0.998 169 R CA 0.474 56.566 56.100 -0.013 0.000 1.056 169 R CB 0.342 30.651 30.300 0.013 0.000 0.939 169 R HN 0.938 nan 8.270 nan 0.000 0.411 170 S N 2.558 118.243 115.700 -0.025 0.000 2.382 170 S HA -0.195 4.277 4.470 0.004 0.000 0.228 170 S C 1.252 175.823 174.600 -0.048 0.000 1.027 170 S CA 1.158 59.337 58.200 -0.036 0.000 0.991 170 S CB -0.065 63.120 63.200 -0.026 0.000 0.823 170 S HN 0.619 nan 8.310 nan 0.000 0.469 171 E N 1.811 122.000 120.200 -0.019 0.000 2.171 171 E HA -0.124 4.228 4.350 0.004 0.000 0.197 171 E C 1.665 178.152 176.600 -0.188 0.000 0.997 171 E CA 1.499 57.901 56.400 0.004 0.000 0.810 171 E CB -0.269 29.508 29.700 0.128 0.000 0.738 171 E HN 0.773 nan 8.360 nan 0.000 0.467 172 E N -0.228 119.842 120.200 -0.217 0.000 2.444 172 E HA 0.041 4.393 4.350 0.004 0.000 0.191 172 E C 1.209 177.646 176.600 -0.272 0.000 1.041 172 E CA 0.341 56.511 56.400 -0.384 0.000 0.883 172 E CB 0.391 29.989 29.700 -0.171 0.000 1.024 172 E HN 0.214 nan 8.360 nan 0.000 0.470 173 S N -0.582 115.002 115.700 -0.193 0.000 2.474 173 S HA -0.121 4.351 4.470 0.004 0.000 0.235 173 S C 1.686 176.225 174.600 -0.102 0.000 0.997 173 S CA 0.417 58.545 58.200 -0.120 0.000 0.949 173 S CB -0.178 62.972 63.200 -0.082 0.000 0.766 173 S HN 0.311 nan 8.310 nan 0.000 0.517 174 C N 1.568 120.777 119.300 -0.152 0.000 2.974 174 C HA 0.479 4.941 4.460 0.004 0.000 0.282 174 C C 0.633 175.564 174.990 -0.097 0.000 1.292 174 C CA -0.752 58.206 59.018 -0.100 0.000 1.710 174 C CB -0.951 26.733 27.740 -0.093 0.000 2.036 174 C HN 0.392 nan 8.230 nan 0.000 0.629 175 V N 4.629 124.466 119.914 -0.128 0.000 2.470 175 V HA 0.201 4.323 4.120 0.004 0.000 0.276 175 V C -1.745 174.451 176.094 0.169 0.000 1.040 175 V CA -0.449 61.821 62.300 -0.050 0.000 1.008 175 V CB 0.408 32.199 31.823 -0.052 0.000 0.990 175 V HN 0.323 nan 8.190 nan 0.000 0.477 176 P HA 0.265 nan 4.420 nan 0.000 0.281 176 P C 0.659 177.960 177.300 0.002 0.000 1.264 176 P CA -0.730 62.423 63.100 0.088 0.000 0.824 176 P CB 1.195 32.914 31.700 0.033 0.000 1.092 177 L N 1.452 122.411 121.223 -0.439 0.000 2.042 177 L HA -0.178 4.164 4.340 0.004 0.000 0.210 177 L C 2.299 179.099 176.870 -0.117 0.000 1.076 177 L CA 2.025 56.561 54.840 -0.506 0.000 0.749 177 L CB -1.047 40.604 42.059 -0.681 0.000 0.893 177 L HN 0.397 nan 8.230 nan 0.000 0.432 178 K N -1.684 118.685 120.400 -0.051 0.000 2.074 178 K HA -0.303 4.019 4.320 0.004 0.000 0.209 178 K C 2.266 178.935 176.600 0.114 0.000 1.048 178 K CA 2.132 58.437 56.287 0.029 0.000 0.926 178 K CB -0.514 32.012 32.500 0.042 0.000 0.713 178 K HN 0.453 nan 8.250 nan 0.000 0.444 179 Y N 1.432 121.750 120.300 0.031 0.000 2.224 179 Y HA -0.173 4.378 4.550 0.003 0.000 0.289 179 Y C 1.774 177.731 175.900 0.094 0.000 1.146 179 Y CA 1.451 59.598 58.100 0.079 0.000 1.182 179 Y CB -0.126 38.408 38.460 0.123 0.000 0.983 179 Y HN 0.029 nan 8.280 nan 0.000 0.524 180 L N -0.495 120.808 121.223 0.134 0.000 2.156 180 L HA -0.219 4.123 4.340 0.004 0.000 0.208 180 L C 2.358 179.257 176.870 0.048 0.000 1.095 180 L CA 1.245 56.128 54.840 0.071 0.000 0.770 180 L CB -0.617 41.534 42.059 0.154 0.000 0.914 180 L HN 0.262 nan 8.230 nan 0.000 0.439 181 Q N 0.185 120.009 119.800 0.040 0.000 2.084 181 Q HA -0.221 4.122 4.340 0.004 0.000 0.202 181 Q C 2.045 178.091 176.000 0.078 0.000 0.978 181 Q CA 1.572 57.409 55.803 0.056 0.000 0.844 181 Q CB -0.086 28.665 28.738 0.022 0.000 0.898 181 Q HN 0.572 nan 8.270 nan 0.000 0.426 182 E N 0.714 120.925 120.200 0.017 0.000 2.047 182 E HA -0.153 4.199 4.350 0.004 0.000 0.191 182 E C 2.065 178.634 176.600 -0.052 0.000 0.987 182 E CA 0.858 57.248 56.400 -0.017 0.000 0.799 182 E CB -0.091 29.587 29.700 -0.038 0.000 0.752 182 E HN 0.280 nan 8.360 nan 0.000 0.449 183 L N 0.312 121.451 121.223 -0.141 0.000 2.046 183 L HA -0.207 4.135 4.340 0.004 0.000 0.208 183 L C 2.635 179.587 176.870 0.136 0.000 1.077 183 L CA 1.391 56.156 54.840 -0.125 0.000 0.747 183 L CB -0.521 41.360 42.059 -0.298 0.000 0.896 183 L HN 0.229 nan 8.230 nan 0.000 0.432 184 H N 0.400 119.495 119.070 0.040 0.000 2.289 184 H HA -0.196 4.362 4.556 0.003 0.000 0.296 184 H C 2.195 177.609 175.328 0.143 0.000 1.091 184 H CA 1.953 58.059 56.048 0.096 0.000 1.274 184 H CB 0.158 29.955 29.762 0.058 0.000 1.364 184 H HN 0.158 nan 8.280 nan 0.000 0.490 185 E N 0.330 120.583 120.200 0.088 0.000 2.153 185 E HA -0.133 4.219 4.350 0.004 0.000 0.194 185 E C 2.577 179.192 176.600 0.025 0.000 0.988 185 E CA 0.982 57.404 56.400 0.037 0.000 0.811 185 E CB -0.237 29.512 29.700 0.081 0.000 0.746 185 E HN 0.557 nan 8.360 nan 0.000 0.466 186 L N -0.151 121.092 121.223 0.033 0.000 2.109 186 L HA -0.149 4.193 4.340 0.004 0.000 0.207 186 L C 2.328 179.223 176.870 0.040 0.000 1.086 186 L CA 0.999 55.848 54.840 0.015 0.000 0.760 186 L CB -0.456 41.571 42.059 -0.053 0.000 0.910 186 L HN 0.127 nan 8.230 nan 0.000 0.437 187 H N -0.316 118.754 119.070 0.000 0.000 2.387 187 H HA -0.122 4.436 4.556 0.004 0.000 0.299 187 H C 2.274 177.479 175.328 -0.206 0.000 1.090 187 H CA 1.224 57.255 56.048 -0.029 0.000 1.332 187 H CB 0.086 29.814 29.762 -0.057 0.000 1.386 187 H HN 0.225 nan 8.280 nan 0.000 0.516 188 E N 0.502 120.666 120.200 -0.061 0.000 2.047 188 E HA -0.142 4.210 4.350 0.004 0.000 0.191 188 E C 1.695 178.263 176.600 -0.054 0.000 0.987 188 E CA 1.007 57.337 56.400 -0.117 0.000 0.799 188 E CB -0.141 29.492 29.700 -0.110 0.000 0.752 188 E HN 0.545 nan 8.360 nan 0.000 0.449 189 D N -0.002 120.462 120.400 0.107 0.000 2.133 189 D HA -0.178 4.464 4.640 0.004 0.000 0.195 189 D C 1.642 178.007 176.300 0.109 0.000 0.997 189 D CA 0.902 55.001 54.000 0.164 0.000 0.840 189 D CB -0.336 40.518 40.800 0.090 0.000 0.947 189 D HN 0.276 nan 8.370 nan 0.000 0.452 190 W N 1.163 122.367 121.300 -0.160 0.000 2.501 190 W HA 0.061 4.724 4.660 0.004 0.000 0.309 190 W C 1.913 178.299 176.519 -0.222 0.000 1.165 190 W CA 0.758 57.974 57.345 -0.216 0.000 1.381 190 W CB -0.700 28.637 29.460 -0.204 0.000 1.142 190 W HN -0.114 nan 8.180 nan 0.000 0.509 191 L N 0.304 121.204 121.223 -0.538 0.000 2.307 191 L HA -0.083 4.259 4.340 0.004 0.000 0.211 191 L C 2.167 178.794 176.870 -0.406 0.000 1.099 191 L CA 0.328 54.703 54.840 -0.774 0.000 0.816 191 L CB -0.491 40.849 42.059 -1.199 0.000 0.952 191 L HN -0.025 nan 8.230 nan 0.000 0.455 192 I N -1.041 119.328 120.570 -0.336 0.000 2.685 192 I HA -0.074 4.099 4.170 0.004 0.000 0.251 192 I C 2.269 178.207 176.117 -0.297 0.000 1.102 192 I CA 1.172 62.272 61.300 -0.333 0.000 1.442 192 I CB -1.144 36.542 38.000 -0.522 0.000 1.194 192 I HN 0.257 nan 8.210 nan 0.000 0.448 193 H N 2.852 121.893 119.070 -0.048 0.000 2.548 193 H HA 0.097 4.656 4.556 0.004 0.000 0.265 193 H C 0.408 175.711 175.328 -0.041 0.000 0.969 193 H CA 0.218 56.246 56.048 -0.034 0.000 1.155 193 H CB 0.011 29.759 29.762 -0.024 0.000 1.394 193 H HN 0.407 nan 8.280 nan 0.000 0.570 194 Q N 0.635 120.444 119.800 0.015 0.000 2.434 194 Q HA -0.243 4.099 4.340 0.004 0.000 0.299 194 Q C 0.368 176.367 176.000 -0.000 0.000 1.286 194 Q CA 0.415 56.215 55.803 -0.005 0.000 0.872 194 Q CB -1.509 27.211 28.738 -0.030 0.000 1.193 194 Q HN 0.424 nan 8.270 nan 0.000 0.466 195 R N 0.127 120.633 120.500 0.009 0.000 2.280 195 R HA 0.096 4.438 4.340 0.004 0.000 0.207 195 R C 0.699 176.935 176.300 -0.107 0.000 1.043 195 R CA 0.494 56.575 56.100 -0.032 0.000 1.006 195 R CB 0.096 30.385 30.300 -0.019 0.000 0.885 195 R HN 0.247 nan 8.270 nan 0.000 0.467 196 R N 0.323 120.727 120.500 -0.161 0.000 2.486 196 R HA 0.211 4.553 4.340 0.004 0.000 0.286 196 R C -1.616 174.536 176.300 -0.248 0.000 0.999 196 R CA -1.899 53.969 56.100 -0.388 0.000 0.993 196 R CB 0.760 30.556 30.300 -0.840 0.000 1.084 196 R HN -0.205 nan 8.270 nan 0.000 0.487 197 P HA -0.166 nan 4.420 nan 0.000 0.218 197 P C -0.688 176.590 177.300 -0.037 0.000 1.148 197 P CA 0.972 64.025 63.100 -0.078 0.000 0.822 197 P CB 0.155 31.846 31.700 -0.014 0.000 0.784 198 Q N -0.030 119.754 119.800 -0.027 0.000 2.288 198 Q HA 0.419 4.761 4.340 0.004 0.000 0.254 198 Q C -0.378 175.602 176.000 -0.033 0.000 0.932 198 Q CA -0.069 55.716 55.803 -0.029 0.000 0.902 198 Q CB 0.922 29.573 28.738 -0.145 0.000 1.203 198 Q HN -0.217 nan 8.270 nan 0.000 0.415 199 S N 2.466 118.125 115.700 -0.069 0.000 2.614 199 S HA 0.801 5.273 4.470 0.004 0.000 0.288 199 S C -1.032 173.514 174.600 -0.090 0.000 1.137 199 S CA -0.272 57.887 58.200 -0.068 0.000 0.992 199 S CB 0.165 63.337 63.200 -0.047 0.000 1.026 199 S HN 1.047 nan 8.310 nan 0.000 0.486 200 C N 3.519 122.758 119.300 -0.102 0.000 3.332 200 C HA 0.715 5.177 4.460 0.004 0.000 0.329 200 C C -1.116 173.824 174.990 -0.083 0.000 1.434 200 C CA -1.211 57.752 59.018 -0.090 0.000 1.314 200 C CB 0.773 28.447 27.740 -0.110 0.000 1.664 200 C HN 0.686 nan 8.230 nan 0.000 0.457 201 K N 1.131 121.498 120.400 -0.055 0.000 2.382 201 K HA 0.486 4.808 4.320 0.004 0.000 0.275 201 K C -0.538 176.030 176.600 -0.054 0.000 1.009 201 K CA -0.010 56.256 56.287 -0.036 0.000 0.970 201 K CB 0.635 33.141 32.500 0.010 0.000 0.934 201 K HN 0.641 nan 8.250 nan 0.000 0.479 202 V N 3.704 123.580 119.914 -0.063 0.000 2.448 202 V HA 0.236 4.358 4.120 0.004 0.000 0.295 202 V C -0.573 175.508 176.094 -0.022 0.000 1.025 202 V CA -1.096 61.159 62.300 -0.075 0.000 0.859 202 V CB 1.584 33.319 31.823 -0.146 0.000 0.988 202 V HN 0.541 nan 8.190 nan 0.000 0.431 203 L N 6.948 128.173 121.223 0.004 0.000 2.265 203 L HA 0.625 4.967 4.340 0.004 0.000 0.289 203 L C -0.370 176.507 176.870 0.012 0.000 1.033 203 L CA 0.112 54.962 54.840 0.017 0.000 0.814 203 L CB 1.494 43.577 42.059 0.041 0.000 1.203 203 L HN 0.447 nan 8.230 nan 0.000 0.423 204 V N 6.487 126.399 119.914 -0.005 0.000 2.406 204 V HA 0.398 4.521 4.120 0.004 0.000 0.272 204 V C -0.080 175.956 176.094 -0.098 0.000 1.043 204 V CA -0.452 61.820 62.300 -0.048 0.000 0.915 204 V CB 1.101 32.901 31.823 -0.039 0.000 0.988 204 V HN 0.534 nan 8.190 nan 0.000 0.466 205 L N 3.859 124.981 121.223 -0.167 0.000 2.346 205 L HA 0.527 4.869 4.340 0.004 0.000 0.274 205 L C -0.147 176.615 176.870 -0.181 0.000 1.007 205 L CA -0.352 54.400 54.840 -0.148 0.000 0.818 205 L CB 1.710 43.671 42.059 -0.164 0.000 1.284 205 L HN 0.643 nan 8.230 nan 0.000 0.424 206 D N 2.234 122.564 120.400 -0.116 0.000 2.336 206 D HA 0.402 5.044 4.640 0.004 0.000 0.249 206 D C 0.219 176.472 176.300 -0.078 0.000 1.213 206 D CA 0.102 54.041 54.000 -0.101 0.000 0.870 206 D CB 1.309 42.072 40.800 -0.062 0.000 1.076 206 D HN 0.587 nan 8.370 nan 0.000 0.483 207 A N 3.668 126.434 122.820 -0.091 0.000 2.535 207 A HA 0.126 4.448 4.320 0.004 0.000 0.273 207 A C 1.158 178.728 177.584 -0.023 0.000 1.267 207 A CA -0.363 51.644 52.037 -0.050 0.000 0.940 207 A CB 0.253 19.213 19.000 -0.066 0.000 1.101 207 A HN 0.418 nan 8.150 nan 0.000 0.521 208 D N -0.523 119.859 120.400 -0.029 0.000 2.371 208 D HA 0.257 4.899 4.640 0.004 0.000 0.221 208 D C 0.308 176.606 176.300 -0.002 0.000 0.986 208 D CA 0.792 54.783 54.000 -0.014 0.000 0.899 208 D CB 0.110 40.897 40.800 -0.021 0.000 0.902 208 D HN 0.247 nan 8.370 nan 0.000 0.530 209 L N 0.000 121.223 121.223 0.001 0.000 2.949 209 L HA 0.000 4.342 4.340 0.004 0.000 0.249 209 L CA 0.000 54.848 54.840 0.013 0.000 0.813 209 L CB 0.000 42.069 42.059 0.016 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502