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 2vp6_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 VLVLDAD 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 0.000 174.715 174.700 0.025 0.000 1.109 12 T CA 0.000 62.105 62.100 0.008 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 K N 1.744 122.153 120.400 0.015 0.000 2.527 13 K HA 0.232 4.590 4.320 0.063 0.000 0.278 13 K C -0.384 176.274 176.600 0.097 0.000 0.981 13 K CA -0.229 56.086 56.287 0.047 0.000 1.009 13 K CB 0.189 32.717 32.500 0.046 0.000 0.895 13 K HN 0.378 nan 8.250 nan 0.000 0.493 14 Y N 1.571 121.882 120.300 0.017 0.000 2.610 14 Y HA 0.040 4.629 4.550 0.065 0.000 0.332 14 Y C 0.813 176.756 175.900 0.071 0.000 1.201 14 Y CA 0.760 58.882 58.100 0.036 0.000 1.465 14 Y CB 0.267 38.750 38.460 0.038 0.000 1.283 14 Y HN 0.845 nan 8.280 nan 0.000 0.563 15 A N 3.445 125.877 122.820 -0.648 0.000 2.847 15 A HA -0.329 4.029 4.320 0.063 0.000 0.263 15 A C 0.495 177.999 177.584 -0.132 0.000 1.391 15 A CA 1.072 52.809 52.037 -0.499 0.000 0.866 15 A CB -2.526 16.108 19.000 -0.610 0.000 1.057 15 A HN 0.850 nan 8.150 nan 0.000 0.673 16 E N -0.555 119.555 120.200 -0.151 0.000 2.360 16 E HA 0.414 4.801 4.350 0.063 0.000 0.269 16 E C 1.439 177.886 176.600 -0.256 0.000 1.022 16 E CA 0.994 57.196 56.400 -0.330 0.000 0.887 16 E CB 0.128 29.674 29.700 -0.257 0.000 0.990 16 E HN 1.775 nan 8.360 nan 0.000 0.426 17 G N 3.293 111.897 108.800 -0.327 0.000 2.212 17 G HA2 -0.349 3.649 3.960 0.063 0.000 0.267 17 G HA3 -0.349 3.649 3.960 0.063 0.000 0.267 17 G C 0.732 175.595 174.900 -0.062 0.000 1.002 17 G CA 1.051 46.064 45.100 -0.146 0.000 0.729 17 G HN 0.749 nan 8.290 nan 0.000 0.517 18 T N -3.512 111.016 114.554 -0.043 0.000 3.134 18 T HA 0.507 4.895 4.350 0.063 0.000 0.260 18 T C 0.488 175.199 174.700 0.018 0.000 1.027 18 T CA 0.251 62.339 62.100 -0.020 0.000 0.913 18 T CB 0.592 69.426 68.868 -0.056 0.000 1.046 18 T HN 0.278 nan 8.240 nan 0.000 0.553 19 Q N 2.357 122.192 119.800 0.059 0.000 2.353 19 Q HA 0.509 4.887 4.340 0.063 0.000 0.268 19 Q C -2.613 173.441 176.000 0.090 0.000 1.045 19 Q CA -1.914 53.938 55.803 0.082 0.000 0.811 19 Q CB 2.590 31.401 28.738 0.120 0.000 1.305 19 Q HN 0.281 nan 8.270 nan 0.000 0.447 20 P HA 0.255 nan 4.420 nan 0.000 0.293 20 P C -0.361 177.031 177.300 0.153 0.000 1.304 20 P CA -0.657 62.516 63.100 0.121 0.000 0.767 20 P CB 0.558 32.326 31.700 0.113 0.000 1.247 21 F N 0.516 120.492 119.950 0.044 0.000 2.612 21 F HA 0.057 4.587 4.527 0.006 0.000 0.389 21 F C 0.107 175.934 175.800 0.046 0.000 1.055 21 F CA 1.305 59.331 58.000 0.044 0.000 1.232 21 F CB -0.021 39.000 39.000 0.035 0.000 1.044 21 F HN 0.068 nan 8.300 nan 0.000 0.560 22 T N 6.169 120.519 114.554 -0.340 0.000 2.824 22 T HA 0.521 4.909 4.350 0.063 0.000 0.282 22 T C -0.902 173.675 174.700 -0.206 0.000 0.993 22 T CA -0.602 61.407 62.100 -0.151 0.000 0.967 22 T CB 1.487 70.316 68.868 -0.066 0.000 0.960 22 T HN 0.309 nan 8.240 nan 0.000 0.441 23 V N 4.982 124.875 119.914 -0.036 0.000 2.417 23 V HA 0.483 4.640 4.120 0.063 0.000 0.291 23 V C -0.376 175.733 176.094 0.025 0.000 1.024 23 V CA -0.835 61.467 62.300 0.002 0.000 0.861 23 V CB 1.449 33.318 31.823 0.076 0.000 0.985 23 V HN 0.712 nan 8.190 nan 0.000 0.436 24 L N 5.687 126.941 121.223 0.052 0.000 2.282 24 L HA 0.536 4.914 4.340 0.063 0.000 0.288 24 L C -0.582 176.343 176.870 0.090 0.000 1.033 24 L CA -0.623 54.279 54.840 0.103 0.000 0.807 24 L CB 1.414 43.588 42.059 0.192 0.000 1.209 24 L HN 0.383 nan 8.230 nan 0.000 0.423 25 I N 3.461 124.087 120.570 0.094 0.000 2.291 25 I HA 0.279 4.486 4.170 0.063 0.000 0.292 25 I C 0.376 176.578 176.117 0.141 0.000 1.064 25 I CA -0.186 61.169 61.300 0.092 0.000 1.269 25 I CB 0.574 38.632 38.000 0.097 0.000 1.418 25 I HN 0.569 nan 8.210 nan 0.000 0.485 26 E N 3.934 124.218 120.200 0.141 0.000 2.222 26 E HA 0.863 5.250 4.350 0.063 0.000 0.267 26 E C 0.149 176.889 176.600 0.233 0.000 0.963 26 E CA -0.615 55.917 56.400 0.220 0.000 0.837 26 E CB 2.629 32.402 29.700 0.122 0.000 1.183 26 E HN 0.772 nan 8.360 nan 0.000 0.403 27 G N 1.357 110.294 108.800 0.229 0.000 2.368 27 G HA2 -0.008 3.989 3.960 0.063 0.000 0.303 27 G HA3 -0.008 3.989 3.960 0.063 0.000 0.303 27 G C -0.732 174.100 174.900 -0.113 0.000 1.590 27 G CA -0.968 44.182 45.100 0.085 0.000 0.938 27 G HN 0.341 nan 8.290 nan 0.000 0.675 28 N N -0.474 118.084 118.700 -0.236 0.000 2.297 28 N HA 0.181 4.959 4.740 0.063 0.000 0.232 28 N C 1.022 176.606 175.510 0.124 0.000 1.311 28 N CA -0.270 52.711 53.050 -0.116 0.000 0.897 28 N CB 0.256 38.730 38.487 -0.022 0.000 1.137 28 N HN 0.488 nan 8.380 nan 0.000 0.449 29 I N 0.525 121.239 120.570 0.240 0.000 2.710 29 I HA 0.024 4.232 4.170 0.063 0.000 0.286 29 I C 1.583 177.794 176.117 0.157 0.000 1.181 29 I CA 0.589 62.043 61.300 0.257 0.000 1.430 29 I CB -0.037 38.162 38.000 0.331 0.000 1.367 29 I HN 0.762 nan 8.210 nan 0.000 0.577 30 G N 4.056 112.928 108.800 0.120 0.000 2.160 30 G HA2 -0.291 3.707 3.960 0.063 0.000 0.251 30 G HA3 -0.291 3.707 3.960 0.063 0.000 0.251 30 G C 0.659 175.596 174.900 0.061 0.000 1.008 30 G CA 0.483 45.627 45.100 0.073 0.000 0.724 30 G HN 0.829 nan 8.290 nan 0.000 0.514 31 S N -0.653 115.086 115.700 0.066 0.000 2.634 31 S HA 0.455 4.963 4.470 0.063 0.000 0.221 31 S C 1.787 176.409 174.600 0.037 0.000 0.952 31 S CA 0.849 59.073 58.200 0.040 0.000 0.930 31 S CB 0.441 63.660 63.200 0.031 0.000 0.780 31 S HN 2.264 nan 8.310 nan 0.000 0.498 32 G N 1.626 110.458 108.800 0.053 0.000 2.225 32 G HA2 -0.268 3.729 3.960 0.063 0.000 0.264 32 G HA3 -0.268 3.729 3.960 0.063 0.000 0.264 32 G C 0.559 175.512 174.900 0.089 0.000 1.060 32 G CA 0.443 45.579 45.100 0.060 0.000 0.833 32 G HN 0.520 nan 8.290 nan 0.000 0.498 33 K N -0.986 119.471 120.400 0.094 0.000 2.062 33 K HA -0.019 4.338 4.320 0.063 0.000 0.205 33 K C 2.690 179.372 176.600 0.137 0.000 1.051 33 K CA 1.602 57.966 56.287 0.127 0.000 0.941 33 K CB -0.146 32.426 32.500 0.120 0.000 0.719 33 K HN 0.351 nan 8.250 nan 0.000 0.440 34 T N 0.581 115.186 114.554 0.085 0.000 2.746 34 T HA -0.131 4.256 4.350 0.063 0.000 0.267 34 T C 1.860 176.576 174.700 0.027 0.000 1.039 34 T CA 1.724 63.854 62.100 0.051 0.000 1.142 34 T CB -0.273 68.612 68.868 0.027 0.000 0.866 34 T HN 0.257 nan 8.240 nan 0.000 0.444 35 T N 0.764 115.327 114.554 0.016 0.000 2.652 35 T HA -0.126 4.262 4.350 0.063 0.000 0.267 35 T C 1.611 176.213 174.700 -0.164 0.000 1.039 35 T CA 1.375 63.436 62.100 -0.066 0.000 1.153 35 T CB -0.562 68.288 68.868 -0.031 0.000 0.863 35 T HN 0.470 nan 8.240 nan 0.000 0.428 36 Y N 1.164 121.388 120.300 -0.127 0.000 2.256 36 Y HA -0.071 4.513 4.550 0.056 0.000 0.288 36 Y C 1.955 177.900 175.900 0.075 0.000 1.155 36 Y CA 1.135 59.196 58.100 -0.065 0.000 1.203 36 Y CB -0.324 38.183 38.460 0.077 0.000 0.980 36 Y HN 0.157 nan 8.280 nan 0.000 0.530 37 L N -0.210 121.102 121.223 0.149 0.000 2.341 37 L HA -0.144 4.234 4.340 0.063 0.000 0.214 37 L C 1.869 178.822 176.870 0.139 0.000 1.115 37 L CA 0.465 55.423 54.840 0.197 0.000 0.820 37 L CB -0.405 41.734 42.059 0.132 0.000 0.944 37 L HN 0.204 nan 8.230 nan 0.000 0.452 38 N N -0.498 118.194 118.700 -0.014 0.000 2.272 38 N HA -0.194 4.583 4.740 0.063 0.000 0.185 38 N C 1.608 177.119 175.510 0.002 0.000 1.014 38 N CA 1.042 54.074 53.050 -0.029 0.000 0.870 38 N CB -0.272 38.170 38.487 -0.076 0.000 0.975 38 N HN 0.362 nan 8.380 nan 0.000 0.433 39 H N -1.046 117.966 119.070 -0.096 0.000 2.518 39 H HA 0.001 4.593 4.556 0.060 0.000 0.289 39 H C 1.090 176.178 175.328 -0.402 0.000 1.051 39 H CA 0.507 56.384 56.048 -0.286 0.000 1.280 39 H CB -0.318 29.185 29.762 -0.431 0.000 1.380 39 H HN 0.288 nan 8.280 nan 0.000 0.566 40 F N -0.169 119.761 119.950 -0.032 0.000 2.721 40 F HA 0.100 4.667 4.527 0.066 0.000 0.301 40 F C 2.196 177.943 175.800 -0.088 0.000 1.096 40 F CA -0.027 57.984 58.000 0.017 0.000 1.308 40 F CB 0.370 39.427 39.000 0.095 0.000 1.086 40 F HN 0.020 nan 8.300 nan 0.000 0.587 41 E N 2.155 122.372 120.200 0.029 0.000 2.068 41 E HA -0.290 4.097 4.350 0.063 0.000 0.207 41 E C 2.060 178.595 176.600 -0.110 0.000 1.032 41 E CA 2.266 58.651 56.400 -0.025 0.000 0.839 41 E CB -0.237 29.437 29.700 -0.043 0.000 0.758 41 E HN 0.385 nan 8.360 nan 0.000 0.457 42 K N -0.528 119.688 120.400 -0.307 0.000 2.585 42 K HA -0.170 4.187 4.320 0.063 0.000 0.194 42 K C 0.737 177.179 176.600 -0.263 0.000 1.037 42 K CA 1.300 57.385 56.287 -0.337 0.000 0.964 42 K CB -0.271 31.972 32.500 -0.427 0.000 0.787 42 K HN 0.415 nan 8.250 nan 0.000 0.488 43 Y N 0.703 121.035 120.300 0.053 0.000 2.555 43 Y HA 0.238 4.826 4.550 0.063 0.000 0.259 43 Y C 1.535 177.475 175.900 0.067 0.000 1.179 43 Y CA -0.910 57.228 58.100 0.063 0.000 1.230 43 Y CB 0.532 39.051 38.460 0.099 0.000 1.146 43 Y HN -0.110 nan 8.280 nan 0.000 0.526 44 K N 0.884 121.375 120.400 0.152 0.000 2.189 44 K HA -0.230 4.128 4.320 0.063 0.000 0.207 44 K C 1.056 177.715 176.600 0.098 0.000 1.046 44 K CA 1.241 57.592 56.287 0.105 0.000 0.928 44 K CB -0.190 32.343 32.500 0.056 0.000 0.720 44 K HN 0.523 nan 8.250 nan 0.000 0.458 45 N N 0.906 119.667 118.700 0.102 0.000 2.309 45 N HA -0.111 4.667 4.740 0.063 0.000 0.182 45 N C 0.775 176.331 175.510 0.077 0.000 1.018 45 N CA 1.091 54.187 53.050 0.078 0.000 0.876 45 N CB 0.050 38.579 38.487 0.070 0.000 0.972 45 N HN 0.321 nan 8.380 nan 0.000 0.434 46 D N -0.394 120.065 120.400 0.099 0.000 2.474 46 D HA 0.241 4.919 4.640 0.063 0.000 0.213 46 D C 0.222 176.571 176.300 0.082 0.000 1.120 46 D CA 0.031 54.076 54.000 0.074 0.000 0.836 46 D CB 1.605 42.436 40.800 0.052 0.000 1.019 46 D HN 0.152 nan 8.370 nan 0.000 0.507 47 I N 1.114 121.753 120.570 0.114 0.000 2.466 47 I HA 0.155 4.362 4.170 0.063 0.000 0.289 47 I C -0.357 175.816 176.117 0.093 0.000 1.026 47 I CA -0.778 60.593 61.300 0.118 0.000 1.078 47 I CB 2.869 40.982 38.000 0.189 0.000 1.249 47 I HN -0.092 nan 8.210 nan 0.000 0.429 48 C N 8.179 127.520 119.300 0.068 0.000 2.442 48 C HA 0.350 4.847 4.460 0.063 0.000 0.362 48 C C -0.135 174.873 174.990 0.031 0.000 1.242 48 C CA -0.376 58.669 59.018 0.046 0.000 1.741 48 C CB -0.744 27.019 27.740 0.038 0.000 2.378 48 C HN 0.586 nan 8.230 nan 0.000 0.549 49 L N 8.481 129.719 121.223 0.026 0.000 2.337 49 L HA 0.490 4.868 4.340 0.063 0.000 0.269 49 L C -0.842 176.022 176.870 -0.010 0.000 1.018 49 L CA -0.074 54.772 54.840 0.011 0.000 0.876 49 L CB 0.918 43.005 42.059 0.046 0.000 1.236 49 L HN 0.716 nan 8.230 nan 0.000 0.436 50 L N 4.488 125.692 121.223 -0.031 0.000 2.277 50 L HA 0.336 4.713 4.340 0.063 0.000 0.284 50 L C 0.876 177.710 176.870 -0.062 0.000 1.028 50 L CA -0.382 54.428 54.840 -0.051 0.000 0.835 50 L CB 1.785 43.805 42.059 -0.066 0.000 1.215 50 L HN 0.567 nan 8.230 nan 0.000 0.425 51 T N -0.871 113.643 114.554 -0.066 0.000 2.816 51 T HA 0.184 4.572 4.350 0.063 0.000 0.282 51 T C 0.238 174.863 174.700 -0.125 0.000 0.993 51 T CA -0.766 61.291 62.100 -0.072 0.000 0.994 51 T CB 1.183 70.013 68.868 -0.065 0.000 1.025 51 T HN 0.517 nan 8.240 nan 0.000 0.529 52 E N 1.943 122.065 120.200 -0.130 0.000 2.558 52 E HA 0.055 4.443 4.350 0.063 0.000 0.255 52 E C -1.828 174.505 176.600 -0.445 0.000 0.968 52 E CA -1.491 54.769 56.400 -0.233 0.000 0.939 52 E CB 0.373 29.969 29.700 -0.172 0.000 0.921 52 E HN 0.439 nan 8.360 nan 0.000 0.477 53 P HA -0.030 nan 4.420 nan 0.000 0.261 53 P C 0.652 177.213 177.300 -1.231 0.000 1.650 53 P CA 0.097 62.772 63.100 -0.708 0.000 0.846 53 P CB -0.035 31.363 31.700 -0.503 0.000 1.758 54 V N -0.641 118.622 119.914 -1.085 0.000 2.370 54 V HA -0.295 3.862 4.120 0.063 0.000 0.252 54 V C 2.381 178.260 176.094 -0.358 0.000 1.068 54 V CA 1.822 63.668 62.300 -0.758 0.000 1.061 54 V CB -0.891 30.748 31.823 -0.307 0.000 0.656 54 V HN 0.233 nan 8.190 nan 0.000 0.455 55 E N 0.622 120.652 120.200 -0.283 0.000 2.058 55 E HA -0.193 4.195 4.350 0.063 0.000 0.194 55 E C 2.243 178.816 176.600 -0.046 0.000 0.997 55 E CA 1.375 57.703 56.400 -0.120 0.000 0.801 55 E CB -0.372 29.267 29.700 -0.103 0.000 0.746 55 E HN 0.646 nan 8.360 nan 0.000 0.450 56 K N -0.217 120.134 120.400 -0.082 0.000 2.032 56 K HA -0.161 4.197 4.320 0.063 0.000 0.209 56 K C 2.047 178.879 176.600 0.386 0.000 1.048 56 K CA 1.426 57.784 56.287 0.118 0.000 0.927 56 K CB -0.256 32.298 32.500 0.091 0.000 0.712 56 K HN 0.219 nan 8.250 nan 0.000 0.441 57 W N 1.163 122.592 121.300 0.215 0.000 2.465 57 W HA -0.018 4.677 4.660 0.059 0.000 0.268 57 W C 1.691 178.329 176.519 0.198 0.000 1.242 57 W CA 0.338 57.862 57.345 0.297 0.000 1.248 57 W CB -0.613 29.029 29.460 0.304 0.000 1.118 57 W HN 0.097 nan 8.180 nan 0.000 0.587 58 R N -0.216 120.463 120.500 0.298 0.000 2.246 58 R HA -0.029 4.349 4.340 0.063 0.000 0.199 58 R C 0.024 176.381 176.300 0.095 0.000 0.984 58 R CA 0.542 56.741 56.100 0.165 0.000 1.015 58 R CB -0.163 30.194 30.300 0.096 0.000 0.930 58 R HN -0.005 nan 8.270 nan 0.000 0.475 59 N N -0.001 118.761 118.700 0.103 0.000 2.685 59 N HA 0.061 4.838 4.740 0.063 0.000 0.252 59 N C -1.730 173.807 175.510 0.045 0.000 1.261 59 N CA -0.211 52.868 53.050 0.048 0.000 0.768 59 N CB 1.419 39.925 38.487 0.031 0.000 1.304 59 N HN -0.263 nan 8.380 nan 0.000 0.536 60 V N 2.998 122.906 119.914 -0.009 0.000 2.259 60 V HA 0.328 4.485 4.120 0.063 0.000 0.267 60 V C 0.089 176.140 176.094 -0.071 0.000 1.051 60 V CA -0.899 61.347 62.300 -0.089 0.000 0.830 60 V CB 0.210 31.860 31.823 -0.288 0.000 1.080 60 V HN 0.704 nan 8.190 nan 0.000 0.467 61 N N 4.292 122.970 118.700 -0.036 0.000 2.702 61 N HA -0.240 4.537 4.740 0.063 0.000 0.255 61 N C 1.283 176.777 175.510 -0.026 0.000 0.983 61 N CA 1.614 54.650 53.050 -0.025 0.000 0.768 61 N CB -1.077 37.395 38.487 -0.026 0.000 0.918 61 N HN 1.322 nan 8.380 nan 0.000 0.540 62 G N -3.693 105.093 108.800 -0.024 0.000 2.232 62 G HA2 -0.287 3.710 3.960 0.063 0.000 0.226 62 G HA3 -0.287 3.710 3.960 0.063 0.000 0.226 62 G C -0.042 174.833 174.900 -0.041 0.000 0.996 62 G CA 0.020 45.105 45.100 -0.026 0.000 0.626 62 G HN 0.516 nan 8.290 nan 0.000 0.509 63 V N 1.715 121.595 119.914 -0.057 0.000 2.461 63 V HA 0.516 4.673 4.120 0.063 0.000 0.275 63 V C 0.420 176.461 176.094 -0.088 0.000 1.047 63 V CA -0.600 61.643 62.300 -0.095 0.000 0.955 63 V CB 1.600 33.355 31.823 -0.112 0.000 0.988 63 V HN 0.356 nan 8.190 nan 0.000 0.471 64 N N 4.433 123.066 118.700 -0.111 0.000 2.602 64 N HA 0.252 5.030 4.740 0.063 0.000 0.238 64 N C 0.730 176.169 175.510 -0.119 0.000 1.084 64 N CA -0.052 52.958 53.050 -0.066 0.000 0.952 64 N CB 0.551 39.002 38.487 -0.060 0.000 1.244 64 N HN 0.703 nan 8.380 nan 0.000 0.512 65 L N 1.992 123.202 121.223 -0.022 0.000 2.131 65 L HA -0.150 4.228 4.340 0.063 0.000 0.210 65 L C 1.846 178.681 176.870 -0.058 0.000 1.092 65 L CA 0.626 55.462 54.840 -0.005 0.000 0.759 65 L CB -0.187 42.028 42.059 0.260 0.000 0.903 65 L HN 0.456 nan 8.230 nan 0.000 0.435 66 L N 0.083 121.326 121.223 0.033 0.000 2.027 66 L HA -0.216 4.162 4.340 0.063 0.000 0.206 66 L C 2.433 179.212 176.870 -0.151 0.000 1.074 66 L CA 1.793 56.533 54.840 -0.166 0.000 0.745 66 L CB -0.439 41.741 42.059 0.203 0.000 0.898 66 L HN 0.226 nan 8.230 nan 0.000 0.433 67 E N -0.647 119.512 120.200 -0.068 0.000 2.051 67 E HA -0.228 4.159 4.350 0.063 0.000 0.192 67 E C 2.261 178.773 176.600 -0.146 0.000 0.991 67 E CA 1.495 57.859 56.400 -0.060 0.000 0.799 67 E CB -0.205 29.450 29.700 -0.075 0.000 0.748 67 E HN 0.563 nan 8.360 nan 0.000 0.449 68 L N 0.568 121.608 121.223 -0.304 0.000 2.046 68 L HA -0.197 4.181 4.340 0.063 0.000 0.208 68 L C 2.822 179.521 176.870 -0.285 0.000 1.077 68 L CA 0.941 55.490 54.840 -0.485 0.000 0.747 68 L CB -0.453 40.923 42.059 -1.139 0.000 0.896 68 L HN 0.398 nan 8.230 nan 0.000 0.432 69 M N -0.735 118.690 119.600 -0.292 0.000 2.108 69 M HA -0.280 4.238 4.480 0.063 0.000 0.261 69 M C 2.264 178.396 176.300 -0.280 0.000 1.066 69 M CA 2.107 57.235 55.300 -0.287 0.000 1.107 69 M CB -0.575 31.566 32.600 -0.766 0.000 1.356 69 M HN 0.173 nan 8.290 nan 0.000 0.406 70 Y N -0.039 120.126 120.300 -0.224 0.000 2.314 70 Y HA -0.168 4.419 4.550 0.062 0.000 0.293 70 Y C 2.612 178.448 175.900 -0.106 0.000 1.129 70 Y CA 1.326 59.326 58.100 -0.168 0.000 1.201 70 Y CB -0.081 38.276 38.460 -0.170 0.000 0.999 70 Y HN 0.249 nan 8.280 nan 0.000 0.541 71 K N -0.498 119.933 120.400 0.052 0.000 2.116 71 K HA -0.126 4.232 4.320 0.063 0.000 0.203 71 K C -0.059 176.572 176.600 0.052 0.000 1.052 71 K CA 1.346 57.652 56.287 0.031 0.000 0.952 71 K CB 0.246 32.741 32.500 -0.009 0.000 0.729 71 K HN -0.001 nan 8.250 nan 0.000 0.446 72 D N -0.735 119.715 120.400 0.083 0.000 2.552 72 D HA 0.172 4.849 4.640 0.063 0.000 0.285 72 D C -2.325 174.069 176.300 0.157 0.000 1.206 72 D CA -2.088 51.998 54.000 0.143 0.000 0.826 72 D CB 1.262 42.203 40.800 0.234 0.000 1.179 72 D HN -0.149 nan 8.370 nan 0.000 0.508 73 P HA -0.115 nan 4.420 nan 0.000 0.216 73 P C 1.220 178.559 177.300 0.066 0.000 1.150 73 P CA 1.023 64.154 63.100 0.051 0.000 0.837 73 P CB 0.397 32.111 31.700 0.023 0.000 0.786 74 K N -0.504 119.928 120.400 0.052 0.000 2.280 74 K HA -0.141 4.216 4.320 0.063 0.000 0.202 74 K C 2.073 178.664 176.600 -0.016 0.000 1.047 74 K CA 1.054 57.356 56.287 0.025 0.000 0.942 74 K CB -0.081 32.431 32.500 0.019 0.000 0.739 74 K HN 0.113 nan 8.250 nan 0.000 0.457 75 K N -1.071 119.313 120.400 -0.027 0.000 2.276 75 K HA -0.028 4.330 4.320 0.063 0.000 0.198 75 K C 0.869 177.241 176.600 -0.381 0.000 1.052 75 K CA 0.435 56.587 56.287 -0.225 0.000 0.984 75 K CB 0.313 32.660 32.500 -0.254 0.000 0.836 75 K HN 0.103 nan 8.250 nan 0.000 0.490 76 W N -0.196 121.098 121.300 -0.009 0.000 2.998 76 W HA 0.340 5.037 4.660 0.062 0.000 0.336 76 W C 1.647 178.183 176.519 0.028 0.000 1.112 76 W CA 0.015 57.359 57.345 -0.003 0.000 1.682 76 W CB 0.446 29.889 29.460 -0.028 0.000 1.065 76 W HN 0.057 nan 8.180 nan 0.000 0.570 77 A N 0.893 123.823 122.820 0.184 0.000 1.873 77 A HA -0.276 4.081 4.320 0.063 0.000 0.218 77 A C 1.944 179.633 177.584 0.177 0.000 1.193 77 A CA 2.341 54.483 52.037 0.175 0.000 0.629 77 A CB -0.781 18.292 19.000 0.120 0.000 0.826 77 A HN 0.249 nan 8.150 nan 0.000 0.447 78 M N 0.804 120.462 119.600 0.096 0.000 2.065 78 M HA -0.077 4.440 4.480 0.063 0.000 0.259 78 M C -0.807 175.516 176.300 0.038 0.000 1.071 78 M CA 2.528 57.857 55.300 0.048 0.000 1.109 78 M CB -1.256 31.347 32.600 0.005 0.000 1.313 78 M HN 0.247 nan 8.290 nan 0.000 0.408 79 P HA -0.153 nan 4.420 nan 0.000 0.216 79 P C 1.794 179.167 177.300 0.122 0.000 1.153 79 P CA 1.430 64.579 63.100 0.082 0.000 0.848 79 P CB -0.601 31.181 31.700 0.138 0.000 0.787 80 F N 1.673 121.661 119.950 0.064 0.000 2.043 80 F HA -0.217 4.348 4.527 0.063 0.000 0.297 80 F C 2.323 178.037 175.800 -0.144 0.000 1.121 80 F CA 1.866 59.851 58.000 -0.025 0.000 1.199 80 F CB -1.028 37.940 39.000 -0.054 0.000 0.968 80 F HN -0.201 nan 8.300 nan 0.000 0.478 81 Q N -0.063 119.581 119.800 -0.260 0.000 2.170 81 Q HA -0.187 4.190 4.340 0.063 0.000 0.203 81 Q C 2.571 178.357 176.000 -0.356 0.000 0.976 81 Q CA 1.551 57.130 55.803 -0.374 0.000 0.858 81 Q CB -1.001 27.697 28.738 -0.066 0.000 0.907 81 Q HN 0.505 nan 8.270 nan 0.000 0.433 82 S N -0.367 115.181 115.700 -0.253 0.000 2.368 82 S HA -0.165 4.342 4.470 0.063 0.000 0.225 82 S C 1.802 176.231 174.600 -0.285 0.000 1.030 82 S CA 0.801 58.824 58.200 -0.295 0.000 0.999 82 S CB -0.205 62.858 63.200 -0.228 0.000 0.844 82 S HN 0.442 nan 8.310 nan 0.000 0.459 83 Y N 2.010 122.079 120.300 -0.385 0.000 2.200 83 Y HA -0.012 4.577 4.550 0.066 0.000 0.290 83 Y C 2.231 177.869 175.900 -0.437 0.000 1.137 83 Y CA 1.042 58.931 58.100 -0.353 0.000 1.163 83 Y CB -0.764 37.534 38.460 -0.271 0.000 0.988 83 Y HN 0.094 nan 8.280 nan 0.000 0.518 84 V N -0.386 119.031 119.914 -0.828 0.000 2.231 84 V HA -0.406 3.751 4.120 0.063 0.000 0.248 84 V C 2.301 178.136 176.094 -0.432 0.000 1.054 84 V CA 2.634 64.405 62.300 -0.882 0.000 1.015 84 V CB -1.297 29.826 31.823 -1.166 0.000 0.638 84 V HN 0.443 nan 8.190 nan 0.000 0.444 85 T N 0.476 114.814 114.554 -0.360 0.000 2.685 85 T HA -0.274 4.114 4.350 0.063 0.000 0.268 85 T C 1.828 176.386 174.700 -0.237 0.000 1.034 85 T CA 2.218 64.178 62.100 -0.232 0.000 1.149 85 T CB -0.427 68.244 68.868 -0.327 0.000 0.860 85 T HN 0.345 nan 8.240 nan 0.000 0.449 86 L N 1.595 122.627 121.223 -0.318 0.000 2.005 86 L HA -0.089 4.288 4.340 0.063 0.000 0.207 86 L C 2.772 179.509 176.870 -0.221 0.000 1.072 86 L CA 2.510 57.191 54.840 -0.266 0.000 0.744 86 L CB -1.461 40.447 42.059 -0.251 0.000 0.895 86 L HN 0.445 nan 8.230 nan 0.000 0.433 87 T N -3.084 111.278 114.554 -0.321 0.000 2.737 87 T HA -0.249 4.138 4.350 0.063 0.000 0.269 87 T C 1.916 176.556 174.700 -0.100 0.000 1.040 87 T CA 1.725 63.706 62.100 -0.199 0.000 1.142 87 T CB -0.530 68.263 68.868 -0.125 0.000 0.861 87 T HN 0.267 nan 8.240 nan 0.000 0.456 88 M N 0.945 120.498 119.600 -0.078 0.000 2.117 88 M HA 0.128 4.646 4.480 0.063 0.000 0.262 88 M C 2.476 178.755 176.300 -0.035 0.000 1.065 88 M CA 1.157 56.413 55.300 -0.073 0.000 1.114 88 M CB -1.343 31.240 32.600 -0.028 0.000 1.361 88 M HN 0.316 nan 8.290 nan 0.000 0.408 89 L N -0.483 120.744 121.223 0.005 0.000 2.083 89 L HA -0.249 4.128 4.340 0.063 0.000 0.209 89 L C 2.530 179.437 176.870 0.062 0.000 1.083 89 L CA 1.261 56.140 54.840 0.065 0.000 0.752 89 L CB -0.522 41.555 42.059 0.030 0.000 0.899 89 L HN 0.401 nan 8.230 nan 0.000 0.433 90 Q N -0.830 118.973 119.800 0.006 0.000 2.124 90 Q HA -0.177 4.200 4.340 0.063 0.000 0.202 90 Q C 2.373 178.373 176.000 -0.001 0.000 0.977 90 Q CA 1.870 57.682 55.803 0.014 0.000 0.850 90 Q CB 0.033 28.760 28.738 -0.018 0.000 0.901 90 Q HN 0.417 nan 8.270 nan 0.000 0.429 91 S N -0.462 115.204 115.700 -0.057 0.000 2.345 91 S HA -0.104 4.404 4.470 0.063 0.000 0.219 91 S C 1.558 176.112 174.600 -0.076 0.000 1.031 91 S CA 0.640 58.779 58.200 -0.102 0.000 0.984 91 S CB -0.245 62.838 63.200 -0.194 0.000 0.874 91 S HN 0.432 nan 8.310 nan 0.000 0.451 92 H N 1.411 120.461 119.070 -0.033 0.000 2.541 92 H HA -0.029 4.560 4.556 0.055 0.000 0.289 92 H C 1.965 177.267 175.328 -0.043 0.000 1.054 92 H CA 1.680 57.700 56.048 -0.048 0.000 1.250 92 H CB -0.195 29.518 29.762 -0.082 0.000 1.369 92 H HN 0.597 nan 8.280 nan 0.000 0.578 93 T N -3.932 110.675 114.554 0.088 0.000 3.016 93 T HA 0.446 4.834 4.350 0.063 0.000 0.271 93 T C 0.952 175.662 174.700 0.016 0.000 0.968 93 T CA 0.173 62.293 62.100 0.033 0.000 0.891 93 T CB 0.138 69.050 68.868 0.073 0.000 1.149 93 T HN 0.292 nan 8.240 nan 0.000 0.524 94 A N 4.026 126.866 122.820 0.032 0.000 2.565 94 A HA 0.490 4.848 4.320 0.063 0.000 0.237 94 A C -2.014 175.579 177.584 0.015 0.000 1.053 94 A CA -0.699 51.354 52.037 0.027 0.000 0.755 94 A CB -0.266 18.742 19.000 0.013 0.000 0.980 94 A HN 0.392 nan 8.150 nan 0.000 0.506 95 P HA 0.500 nan 4.420 nan 0.000 0.278 95 P C -0.318 176.993 177.300 0.017 0.000 1.258 95 P CA -0.144 62.962 63.100 0.009 0.000 0.811 95 P CB 1.488 33.195 31.700 0.012 0.000 1.063 96 T N 0.312 114.877 114.554 0.019 0.000 3.047 96 T HA 0.219 4.606 4.350 0.063 0.000 0.340 96 T C 0.763 175.479 174.700 0.027 0.000 1.421 96 T CA -0.547 61.568 62.100 0.025 0.000 1.090 96 T CB 0.571 69.457 68.868 0.029 0.000 1.292 96 T HN 0.186 nan 8.240 nan 0.000 0.480 97 N N 1.774 120.491 118.700 0.028 0.000 2.135 97 N HA 0.013 4.790 4.740 0.063 0.000 0.186 97 N C 0.440 175.970 175.510 0.034 0.000 1.027 97 N CA 0.859 53.926 53.050 0.028 0.000 0.849 97 N CB -0.023 38.480 38.487 0.026 0.000 1.002 97 N HN 0.518 nan 8.380 nan 0.000 0.425 98 K N 1.729 122.152 120.400 0.039 0.000 2.494 98 K HA -0.017 4.340 4.320 0.063 0.000 0.273 98 K C 1.068 177.701 176.600 0.055 0.000 0.970 98 K CA 0.207 56.522 56.287 0.047 0.000 0.963 98 K CB 0.616 33.148 32.500 0.053 0.000 0.913 98 K HN 0.063 nan 8.250 nan 0.000 0.502 99 K N 0.613 121.046 120.400 0.055 0.000 2.393 99 K HA 0.075 4.433 4.320 0.063 0.000 0.193 99 K C 0.341 177.001 176.600 0.100 0.000 1.026 99 K CA 0.002 56.327 56.287 0.064 0.000 1.064 99 K CB -0.003 32.519 32.500 0.037 0.000 0.833 99 K HN 0.327 nan 8.250 nan 0.000 0.521 100 L N 0.346 121.631 121.223 0.103 0.000 2.401 100 L HA 0.378 4.756 4.340 0.063 0.000 0.266 100 L C -1.330 175.610 176.870 0.116 0.000 0.991 100 L CA -0.470 54.460 54.840 0.148 0.000 0.818 100 L CB 2.006 44.144 42.059 0.131 0.000 1.321 100 L HN -0.244 nan 8.230 nan 0.000 0.413 101 K N 4.906 125.377 120.400 0.118 0.000 2.345 101 K HA 0.669 5.027 4.320 0.063 0.000 0.255 101 K C -1.695 174.927 176.600 0.037 0.000 0.934 101 K CA -0.552 55.773 56.287 0.063 0.000 0.801 101 K CB 1.422 33.953 32.500 0.052 0.000 1.137 101 K HN 0.656 nan 8.250 nan 0.000 0.424 102 I N 4.806 125.372 120.570 -0.006 0.000 2.439 102 I HA 0.330 4.537 4.170 0.063 0.000 0.285 102 I C -0.604 175.482 176.117 -0.051 0.000 1.021 102 I CA -0.552 60.715 61.300 -0.055 0.000 1.091 102 I CB 1.882 39.770 38.000 -0.187 0.000 1.242 102 I HN 0.492 nan 8.210 nan 0.000 0.439 103 M N 5.211 124.793 119.600 -0.030 0.000 2.294 103 M HA 0.327 4.845 4.480 0.063 0.000 0.335 103 M C -0.243 176.058 176.300 0.002 0.000 1.079 103 M CA -0.529 54.750 55.300 -0.035 0.000 0.982 103 M CB 2.078 34.639 32.600 -0.064 0.000 1.651 103 M HN 0.479 nan 8.290 nan 0.000 0.437 104 E N 4.988 125.188 120.200 0.000 0.000 2.217 104 E HA 0.187 4.575 4.350 0.063 0.000 0.279 104 E C -0.411 176.236 176.600 0.078 0.000 1.068 104 E CA -0.012 56.417 56.400 0.048 0.000 0.882 104 E CB 0.549 30.270 29.700 0.033 0.000 1.039 104 E HN 0.536 nan 8.360 nan 0.000 0.418 105 R N 0.927 121.520 120.500 0.155 0.000 3.724 105 R HA -0.199 4.178 4.340 0.063 0.000 0.538 105 R C -0.649 175.759 176.300 0.180 0.000 0.241 105 R CA 1.106 57.343 56.100 0.228 0.000 1.673 105 R CB -1.630 28.822 30.300 0.254 0.000 1.001 105 R HN 0.859 nan 8.270 nan 0.000 0.567 106 S N -1.910 113.921 115.700 0.219 0.000 2.636 106 S HA 0.413 4.921 4.470 0.063 0.000 0.268 106 S C 0.609 175.283 174.600 0.124 0.000 1.159 106 S CA -0.398 57.936 58.200 0.224 0.000 0.815 106 S CB 1.214 64.711 63.200 0.496 0.000 1.130 106 S HN 0.690 nan 8.310 nan 0.000 0.471 107 I N 0.302 120.919 120.570 0.079 0.000 2.454 107 I HA -0.058 4.150 4.170 0.063 0.000 0.254 107 I C 1.500 177.297 176.117 -0.534 0.000 1.156 107 I CA 1.424 62.573 61.300 -0.252 0.000 1.433 107 I CB -0.227 37.547 38.000 -0.376 0.000 1.082 107 I HN 0.680 nan 8.210 nan 0.000 0.432 108 F N 0.475 120.279 119.950 -0.243 0.000 2.163 108 F HA -0.194 4.379 4.527 0.077 0.000 0.297 108 F C 2.840 178.143 175.800 -0.829 0.000 1.094 108 F CA 1.238 58.842 58.000 -0.660 0.000 1.290 108 F CB -1.018 37.779 39.000 -0.337 0.000 1.017 108 F HN 0.094 nan 8.300 nan 0.000 0.483 109 S N 0.638 116.202 115.700 -0.228 0.000 2.399 109 S HA -0.159 4.349 4.470 0.063 0.000 0.231 109 S C 2.199 176.792 174.600 -0.011 0.000 1.022 109 S CA 0.742 58.853 58.200 -0.148 0.000 0.983 109 S CB -1.004 62.408 63.200 0.354 0.000 0.803 109 S HN 0.317 nan 8.310 nan 0.000 0.480 110 A N 2.437 125.250 122.820 -0.012 0.000 1.877 110 A HA -0.057 4.301 4.320 0.063 0.000 0.216 110 A C 2.311 179.814 177.584 -0.135 0.000 1.186 110 A CA 1.528 53.584 52.037 0.031 0.000 0.620 110 A CB -0.650 18.327 19.000 -0.038 0.000 0.822 110 A HN 0.529 nan 8.150 nan 0.000 0.443 111 R N -1.762 118.411 120.500 -0.545 0.000 2.057 111 R HA -0.077 4.301 4.340 0.063 0.000 0.229 111 R C 1.904 177.945 176.300 -0.432 0.000 1.136 111 R CA 1.671 57.279 56.100 -0.820 0.000 0.952 111 R CB -0.368 28.973 30.300 -1.598 0.000 0.848 111 R HN 0.657 nan 8.270 nan 0.000 0.430 112 Y N -1.077 118.941 120.300 -0.469 0.000 2.475 112 Y HA -0.080 4.503 4.550 0.055 0.000 0.289 112 Y C 2.170 177.840 175.900 -0.382 0.000 1.121 112 Y CA 0.018 57.831 58.100 -0.478 0.000 1.257 112 Y CB 0.401 38.361 38.460 -0.835 0.000 1.026 112 Y HN 0.208 nan 8.280 nan 0.000 0.555 113 C N -1.833 117.319 119.300 -0.248 0.000 2.617 113 C HA 0.105 4.602 4.460 0.063 0.000 0.297 113 C C 2.214 177.053 174.990 -0.253 0.000 1.689 113 C CA -0.265 58.551 59.018 -0.337 0.000 2.073 113 C CB -1.110 26.252 27.740 -0.631 0.000 1.751 113 C HN 0.343 nan 8.230 nan 0.000 0.731 114 F N 1.641 121.575 119.950 -0.027 0.000 2.113 114 F HA -0.095 4.467 4.527 0.059 0.000 0.297 114 F C 2.466 178.303 175.800 0.060 0.000 1.103 114 F CA 1.465 59.491 58.000 0.043 0.000 1.248 114 F CB -1.002 38.051 39.000 0.088 0.000 0.999 114 F HN -0.043 nan 8.300 nan 0.000 0.475 115 V N -0.050 120.000 119.914 0.226 0.000 2.261 115 V HA -0.273 3.884 4.120 0.063 0.000 0.246 115 V C 2.402 178.614 176.094 0.198 0.000 1.047 115 V CA 2.124 64.561 62.300 0.229 0.000 1.015 115 V CB -0.536 31.445 31.823 0.263 0.000 0.642 115 V HN 0.226 nan 8.190 nan 0.000 0.446 116 E N 0.921 121.201 120.200 0.134 0.000 2.086 116 E HA -0.279 4.108 4.350 0.063 0.000 0.200 116 E C 2.060 178.654 176.600 -0.009 0.000 1.012 116 E CA 2.124 58.554 56.400 0.051 0.000 0.812 116 E CB -0.622 29.090 29.700 0.020 0.000 0.743 116 E HN 0.644 nan 8.360 nan 0.000 0.453 117 N N -1.060 117.636 118.700 -0.007 0.000 2.244 117 N HA -0.113 4.665 4.740 0.063 0.000 0.183 117 N C 1.795 177.339 175.510 0.056 0.000 1.016 117 N CA 1.099 54.140 53.050 -0.015 0.000 0.866 117 N CB -0.069 38.360 38.487 -0.097 0.000 0.980 117 N HN 0.257 nan 8.380 nan 0.000 0.430 118 M N 0.303 119.972 119.600 0.116 0.000 2.319 118 M HA -0.077 4.441 4.480 0.063 0.000 0.265 118 M C 2.238 178.587 176.300 0.081 0.000 1.068 118 M CA 0.833 56.220 55.300 0.144 0.000 1.118 118 M CB -0.003 32.708 32.600 0.186 0.000 1.395 118 M HN 0.090 nan 8.290 nan 0.000 0.435 119 R N 0.476 120.989 120.500 0.021 0.000 2.070 119 R HA -0.132 4.246 4.340 0.063 0.000 0.233 119 R C 2.120 178.376 176.300 -0.074 0.000 1.137 119 R CA 1.670 57.715 56.100 -0.092 0.000 0.945 119 R CB -0.065 30.001 30.300 -0.391 0.000 0.845 119 R HN 0.283 nan 8.270 nan 0.000 0.430 120 R N 0.348 120.811 120.500 -0.062 0.000 2.096 120 R HA -0.116 4.262 4.340 0.063 0.000 0.235 120 R C 1.552 177.856 176.300 0.005 0.000 1.127 120 R CA 1.789 57.866 56.100 -0.037 0.000 0.968 120 R CB -0.416 29.865 30.300 -0.032 0.000 0.861 120 R HN 0.617 nan 8.270 nan 0.000 0.440 121 N N -0.873 117.852 118.700 0.040 0.000 2.276 121 N HA 0.057 4.835 4.740 0.063 0.000 0.212 121 N C 0.657 176.204 175.510 0.060 0.000 1.127 121 N CA 0.351 53.441 53.050 0.068 0.000 0.834 121 N CB 0.960 39.521 38.487 0.123 0.000 1.014 121 N HN 0.180 nan 8.380 nan 0.000 0.491 122 G N 0.138 108.961 108.800 0.039 0.000 2.205 122 G HA2 -0.370 3.627 3.960 0.063 0.000 0.261 122 G HA3 -0.370 3.627 3.960 0.063 0.000 0.261 122 G C 1.010 175.936 174.900 0.043 0.000 0.980 122 G CA 0.503 45.623 45.100 0.033 0.000 0.632 122 G HN 0.414 nan 8.290 nan 0.000 0.533 123 S N -0.292 115.446 115.700 0.062 0.000 2.355 123 S HA 0.147 4.655 4.470 0.063 0.000 0.222 123 S C 1.155 175.794 174.600 0.066 0.000 1.031 123 S CA 0.774 59.015 58.200 0.068 0.000 0.993 123 S CB -0.007 63.248 63.200 0.091 0.000 0.859 123 S HN 0.486 nan 8.310 nan 0.000 0.453 124 L N 2.261 123.532 121.223 0.079 0.000 2.265 124 L HA 0.332 4.709 4.340 0.063 0.000 0.288 124 L C 0.264 177.178 176.870 0.073 0.000 1.058 124 L CA -0.327 54.568 54.840 0.092 0.000 0.809 124 L CB 0.970 43.120 42.059 0.151 0.000 1.179 124 L HN 0.181 nan 8.230 nan 0.000 0.429 125 E N 1.322 121.560 120.200 0.063 0.000 2.374 125 E HA -0.024 4.364 4.350 0.063 0.000 0.260 125 E C 0.353 177.005 176.600 0.087 0.000 1.101 125 E CA -0.376 56.056 56.400 0.053 0.000 0.907 125 E CB 1.113 30.833 29.700 0.033 0.000 1.014 125 E HN 0.418 nan 8.360 nan 0.000 0.427 126 Q N 1.497 121.341 119.800 0.074 0.000 2.096 126 Q HA -0.179 4.199 4.340 0.063 0.000 0.208 126 Q C 1.857 177.938 176.000 0.136 0.000 0.993 126 Q CA 2.363 58.235 55.803 0.115 0.000 0.862 126 Q CB -0.712 28.070 28.738 0.074 0.000 0.915 126 Q HN 0.789 nan 8.270 nan 0.000 0.416 127 G N -0.502 108.346 108.800 0.080 0.000 2.422 127 G HA2 -0.264 3.734 3.960 0.063 0.000 0.218 127 G HA3 -0.264 3.734 3.960 0.063 0.000 0.218 127 G C 1.341 176.276 174.900 0.059 0.000 1.146 127 G CA 1.078 46.211 45.100 0.055 0.000 0.769 127 G HN 0.374 nan 8.290 nan 0.000 0.547 128 M N -1.122 118.522 119.600 0.073 0.000 2.123 128 M HA 0.066 4.584 4.480 0.063 0.000 0.263 128 M C 2.314 178.679 176.300 0.108 0.000 1.069 128 M CA 1.153 56.495 55.300 0.071 0.000 1.133 128 M CB -0.407 32.231 32.600 0.063 0.000 1.356 128 M HN 0.297 nan 8.290 nan 0.000 0.415 129 Y N 1.613 121.937 120.300 0.040 0.000 2.114 129 Y HA -0.326 4.261 4.550 0.061 0.000 0.282 129 Y C 2.112 178.051 175.900 0.066 0.000 1.165 129 Y CA 1.869 60.005 58.100 0.059 0.000 1.148 129 Y CB -0.523 37.971 38.460 0.057 0.000 0.972 129 Y HN 0.270 nan 8.280 nan 0.000 0.504 130 N N -0.540 118.149 118.700 -0.018 0.000 2.223 130 N HA -0.150 4.628 4.740 0.063 0.000 0.185 130 N C 1.727 177.166 175.510 -0.118 0.000 1.016 130 N CA 1.848 54.830 53.050 -0.113 0.000 0.863 130 N CB -0.599 37.899 38.487 0.018 0.000 0.983 130 N HN 0.445 nan 8.380 nan 0.000 0.429 131 T N 2.094 116.617 114.554 -0.052 0.000 2.674 131 T HA -0.026 4.362 4.350 0.063 0.000 0.265 131 T C 2.218 176.933 174.700 0.024 0.000 1.039 131 T CA 0.680 62.773 62.100 -0.011 0.000 1.150 131 T CB -0.328 68.561 68.868 0.034 0.000 0.864 131 T HN 0.124 nan 8.240 nan 0.000 0.427 132 L N 0.881 122.082 121.223 -0.037 0.000 1.990 132 L HA -0.146 4.231 4.340 0.063 0.000 0.213 132 L C 2.976 179.765 176.870 -0.134 0.000 1.072 132 L CA 1.336 56.108 54.840 -0.113 0.000 0.755 132 L CB -0.571 41.433 42.059 -0.092 0.000 0.889 132 L HN 0.162 nan 8.230 nan 0.000 0.432 133 E N -0.096 119.996 120.200 -0.179 0.000 2.118 133 E HA -0.211 4.177 4.350 0.063 0.000 0.195 133 E C 2.152 178.753 176.600 0.002 0.000 0.992 133 E CA 1.017 57.372 56.400 -0.075 0.000 0.804 133 E CB -0.142 29.370 29.700 -0.313 0.000 0.741 133 E HN 0.446 nan 8.360 nan 0.000 0.458 134 E N -0.357 119.806 120.200 -0.062 0.000 2.077 134 E HA -0.178 4.210 4.350 0.063 0.000 0.193 134 E C 2.024 178.580 176.600 -0.073 0.000 0.989 134 E CA 0.649 56.996 56.400 -0.087 0.000 0.800 134 E CB -0.498 29.099 29.700 -0.173 0.000 0.746 134 E HN 0.406 nan 8.360 nan 0.000 0.452 135 W N 0.494 121.716 121.300 -0.129 0.000 2.333 135 W HA -0.214 4.483 4.660 0.061 0.000 0.316 135 W C 2.336 178.804 176.519 -0.084 0.000 1.215 135 W CA 1.282 58.544 57.345 -0.139 0.000 1.278 135 W CB -0.857 28.417 29.460 -0.310 0.000 1.154 135 W HN 0.175 nan 8.180 nan 0.000 0.486 136 Y N 0.212 120.627 120.300 0.193 0.000 2.165 136 Y HA -0.305 4.284 4.550 0.065 0.000 0.286 136 Y C 2.381 178.315 175.900 0.056 0.000 1.155 136 Y CA 1.586 59.722 58.100 0.059 0.000 1.164 136 Y CB -0.615 37.817 38.460 -0.047 0.000 0.978 136 Y HN -0.115 nan 8.280 nan 0.000 0.513 137 K N -0.577 119.947 120.400 0.207 0.000 2.063 137 K HA -0.217 4.141 4.320 0.063 0.000 0.208 137 K C 1.890 178.564 176.600 0.122 0.000 1.048 137 K CA 1.769 58.133 56.287 0.129 0.000 0.928 137 K CB -0.428 32.123 32.500 0.084 0.000 0.713 137 K HN 0.219 nan 8.250 nan 0.000 0.442 138 F N 1.587 121.530 119.950 -0.012 0.000 2.146 138 F HA -0.128 4.438 4.527 0.065 0.000 0.298 138 F C 1.804 177.627 175.800 0.038 0.000 1.096 138 F CA 1.191 59.169 58.000 -0.037 0.000 1.275 138 F CB -0.145 38.758 39.000 -0.162 0.000 1.008 138 F HN -0.106 nan 8.300 nan 0.000 0.480 139 I N 0.964 121.606 120.570 0.119 0.000 2.208 139 I HA -0.325 3.883 4.170 0.063 0.000 0.245 139 I C 2.555 178.632 176.117 -0.067 0.000 1.097 139 I CA 2.011 63.330 61.300 0.031 0.000 1.363 139 I CB -0.737 37.354 38.000 0.153 0.000 1.051 139 I HN 0.336 nan 8.210 nan 0.000 0.413 140 E N 1.203 121.395 120.200 -0.014 0.000 2.204 140 E HA -0.236 4.152 4.350 0.063 0.000 0.194 140 E C 1.622 178.193 176.600 -0.048 0.000 0.989 140 E CA 1.175 57.569 56.400 -0.011 0.000 0.824 140 E CB -0.279 29.447 29.700 0.044 0.000 0.756 140 E HN 0.567 nan 8.360 nan 0.000 0.477 141 E N 0.461 120.592 120.200 -0.114 0.000 2.435 141 E HA -0.029 4.359 4.350 0.063 0.000 0.195 141 E C 1.365 177.848 176.600 -0.194 0.000 1.029 141 E CA 0.988 57.309 56.400 -0.131 0.000 0.865 141 E CB 0.419 30.044 29.700 -0.126 0.000 0.833 141 E HN 0.425 nan 8.360 nan 0.000 0.510 142 S N -0.951 114.577 115.700 -0.287 0.000 2.684 142 S HA 0.242 4.750 4.470 0.063 0.000 0.268 142 S C 0.305 174.837 174.600 -0.114 0.000 1.075 142 S CA -0.504 57.520 58.200 -0.293 0.000 1.184 142 S CB 0.532 63.320 63.200 -0.687 0.000 1.129 142 S HN -0.030 nan 8.310 nan 0.000 0.630 143 I N 2.401 122.935 120.570 -0.060 0.000 2.545 143 I HA 0.417 4.625 4.170 0.063 0.000 0.292 143 I C -0.714 175.443 176.117 0.067 0.000 1.040 143 I CA -0.951 60.393 61.300 0.073 0.000 1.068 143 I CB 1.926 39.993 38.000 0.112 0.000 1.251 143 I HN 0.242 nan 8.210 nan 0.000 0.424 144 H N 5.885 124.951 119.070 -0.008 0.000 2.668 144 H HA 0.473 5.066 4.556 0.062 0.000 0.303 144 H C -1.315 173.981 175.328 -0.054 0.000 1.074 144 H CA -0.288 55.739 56.048 -0.035 0.000 1.406 144 H CB 0.901 30.635 29.762 -0.048 0.000 1.442 144 H HN 0.226 nan 8.280 nan 0.000 0.482 145 V N 6.219 125.822 119.914 -0.518 0.000 2.304 145 V HA 0.138 4.295 4.120 0.063 0.000 0.278 145 V C 0.008 175.787 176.094 -0.525 0.000 1.018 145 V CA -0.940 61.045 62.300 -0.526 0.000 0.814 145 V CB 0.619 32.161 31.823 -0.468 0.000 1.021 145 V HN 0.755 nan 8.190 nan 0.000 0.440 146 Q N 3.443 122.917 119.800 -0.544 0.000 2.297 146 Q HA 0.607 4.985 4.340 0.063 0.000 0.267 146 Q C -0.187 175.756 176.000 -0.095 0.000 1.006 146 Q CA 0.350 55.985 55.803 -0.279 0.000 0.896 146 Q CB 1.224 29.894 28.738 -0.114 0.000 1.186 146 Q HN 0.969 nan 8.270 nan 0.000 0.392 147 A N 4.708 127.477 122.820 -0.086 0.000 2.547 147 A HA 0.343 4.701 4.320 0.063 0.000 0.279 147 A C -0.778 176.705 177.584 -0.169 0.000 1.088 147 A CA -0.670 51.327 52.037 -0.067 0.000 0.796 147 A CB 0.863 19.876 19.000 0.021 0.000 1.308 147 A HN 0.859 nan 8.150 nan 0.000 0.415 148 D N 0.815 121.020 120.400 -0.326 0.000 2.379 148 D HA 0.192 4.870 4.640 0.063 0.000 0.218 148 D C -0.075 176.059 176.300 -0.277 0.000 1.006 148 D CA 0.775 54.505 54.000 -0.450 0.000 0.893 148 D CB 0.742 40.843 40.800 -1.165 0.000 1.019 148 D HN 0.416 nan 8.370 nan 0.000 0.503 149 L N 0.706 121.797 121.223 -0.220 0.000 2.482 149 L HA 0.431 4.809 4.340 0.063 0.000 0.263 149 L C -1.827 175.023 176.870 -0.033 0.000 0.957 149 L CA -0.589 54.222 54.840 -0.049 0.000 0.836 149 L CB 2.501 44.617 42.059 0.095 0.000 1.324 149 L HN -0.241 nan 8.230 nan 0.000 0.406 150 I N 5.170 125.718 120.570 -0.036 0.000 2.404 150 I HA 0.452 4.660 4.170 0.063 0.000 0.293 150 I C -0.554 175.557 176.117 -0.010 0.000 0.992 150 I CA -0.366 60.912 61.300 -0.038 0.000 1.149 150 I CB 1.762 39.678 38.000 -0.138 0.000 1.315 150 I HN 0.430 nan 8.210 nan 0.000 0.446 151 I N 6.327 126.910 120.570 0.022 0.000 2.307 151 I HA 0.145 4.353 4.170 0.063 0.000 0.289 151 I C -0.882 175.261 176.117 0.044 0.000 1.021 151 I CA -0.679 60.636 61.300 0.026 0.000 1.224 151 I CB 0.670 38.688 38.000 0.029 0.000 1.376 151 I HN 0.464 nan 8.210 nan 0.000 0.470 152 Y N 7.923 128.149 120.300 -0.123 0.000 2.504 152 Y HA 0.300 4.882 4.550 0.053 0.000 0.351 152 Y C -0.134 175.689 175.900 -0.129 0.000 0.988 152 Y CA -1.271 56.752 58.100 -0.129 0.000 1.239 152 Y CB 0.523 38.889 38.460 -0.156 0.000 1.128 152 Y HN 0.357 nan 8.280 nan 0.000 0.525 153 L N 8.176 129.408 121.223 0.014 0.000 2.448 153 L HA 0.248 4.625 4.340 0.063 0.000 0.278 153 L C 0.752 177.420 176.870 -0.337 0.000 1.201 153 L CA 0.088 54.817 54.840 -0.185 0.000 1.036 153 L CB -0.277 41.704 42.059 -0.131 0.000 1.325 153 L HN 0.489 nan 8.230 nan 0.000 0.441 154 R N 2.568 122.650 120.500 -0.697 0.000 2.389 154 R HA 0.350 4.727 4.340 0.063 0.000 0.295 154 R C -0.013 176.118 176.300 -0.281 0.000 1.075 154 R CA 0.069 55.701 56.100 -0.780 0.000 1.005 154 R CB 0.929 30.697 30.300 -0.888 0.000 0.987 154 R HN 0.663 nan 8.270 nan 0.000 0.452 155 T N -0.308 114.175 114.554 -0.118 0.000 2.787 155 T HA 0.374 4.761 4.350 0.063 0.000 0.297 155 T C -0.530 174.122 174.700 -0.081 0.000 1.221 155 T CA -0.916 61.144 62.100 -0.066 0.000 1.006 155 T CB 1.465 70.309 68.868 -0.039 0.000 1.328 155 T HN 0.503 nan 8.240 nan 0.000 0.509 156 S N 0.379 116.003 115.700 -0.126 0.000 2.541 156 S HA 0.516 5.024 4.470 0.063 0.000 0.283 156 S C -1.928 172.555 174.600 -0.196 0.000 1.196 156 S CA -1.298 56.752 58.200 -0.251 0.000 1.062 156 S CB 1.017 64.124 63.200 -0.153 0.000 1.009 156 S HN 0.519 nan 8.310 nan 0.000 0.502 157 P HA -0.205 nan 4.420 nan 0.000 0.220 157 P C 0.920 178.230 177.300 0.016 0.000 1.155 157 P CA 1.623 64.671 63.100 -0.087 0.000 0.880 157 P CB 0.034 31.679 31.700 -0.092 0.000 0.790 158 E N -1.085 119.103 120.200 -0.019 0.000 2.072 158 E HA -0.086 4.302 4.350 0.063 0.000 0.190 158 E C 2.072 178.714 176.600 0.069 0.000 0.982 158 E CA 0.717 57.130 56.400 0.022 0.000 0.803 158 E CB -1.302 28.385 29.700 -0.022 0.000 0.755 158 E HN 0.036 nan 8.360 nan 0.000 0.453 159 V N 1.246 121.176 119.914 0.026 0.000 2.343 159 V HA -0.278 3.880 4.120 0.063 0.000 0.247 159 V C 2.237 178.363 176.094 0.054 0.000 1.051 159 V CA 1.867 64.187 62.300 0.032 0.000 1.036 159 V CB -0.913 30.911 31.823 0.003 0.000 0.654 159 V HN 0.354 nan 8.190 nan 0.000 0.451 160 A N -0.925 121.928 122.820 0.055 0.000 1.877 160 A HA -0.288 4.070 4.320 0.063 0.000 0.216 160 A C 2.170 179.813 177.584 0.098 0.000 1.186 160 A CA 2.142 54.222 52.037 0.071 0.000 0.620 160 A CB -0.882 18.163 19.000 0.075 0.000 0.822 160 A HN 0.628 nan 8.150 nan 0.000 0.443 161 Y N 0.435 120.749 120.300 0.024 0.000 2.151 161 Y HA -0.272 4.315 4.550 0.062 0.000 0.284 161 Y C 2.441 178.353 175.900 0.020 0.000 1.166 161 Y CA 2.435 60.553 58.100 0.031 0.000 1.163 161 Y CB -0.129 38.347 38.460 0.027 0.000 0.974 161 Y HN 0.405 nan 8.280 nan 0.000 0.511 162 E N 0.438 120.747 120.200 0.182 0.000 2.051 162 E HA -0.218 4.170 4.350 0.063 0.000 0.192 162 E C 2.400 179.008 176.600 0.014 0.000 0.991 162 E CA 1.563 58.023 56.400 0.102 0.000 0.799 162 E CB -0.379 29.379 29.700 0.096 0.000 0.748 162 E HN 0.435 nan 8.360 nan 0.000 0.449 163 R N 0.093 120.602 120.500 0.014 0.000 2.083 163 R HA -0.140 4.238 4.340 0.063 0.000 0.237 163 R C 2.400 178.679 176.300 -0.036 0.000 1.137 163 R CA 1.868 57.967 56.100 -0.001 0.000 0.951 163 R CB -0.453 29.855 30.300 0.014 0.000 0.851 163 R HN 0.262 nan 8.270 nan 0.000 0.434 164 I N 0.441 120.967 120.570 -0.074 0.000 2.208 164 I HA -0.285 3.922 4.170 0.063 0.000 0.245 164 I C 2.745 178.771 176.117 -0.150 0.000 1.097 164 I CA 1.054 62.283 61.300 -0.119 0.000 1.363 164 I CB -0.455 37.437 38.000 -0.180 0.000 1.051 164 I HN 0.218 nan 8.210 nan 0.000 0.413 165 R N 1.012 121.396 120.500 -0.192 0.000 2.193 165 R HA -0.136 4.242 4.340 0.063 0.000 0.229 165 R C 1.640 177.899 176.300 -0.070 0.000 1.110 165 R CA 1.167 57.174 56.100 -0.154 0.000 0.988 165 R CB -0.019 30.203 30.300 -0.129 0.000 0.871 165 R HN 0.426 nan 8.270 nan 0.000 0.458 166 Q N 0.197 119.968 119.800 -0.048 0.000 2.320 166 Q HA 0.123 4.500 4.340 0.063 0.000 0.201 166 Q C 0.032 176.017 176.000 -0.026 0.000 0.910 166 Q CA 0.288 56.076 55.803 -0.024 0.000 0.946 166 Q CB 0.614 29.346 28.738 -0.010 0.000 1.062 166 Q HN 0.205 nan 8.270 nan 0.000 0.503 167 R N -0.380 120.097 120.500 -0.038 0.000 2.832 167 R HA 0.648 5.026 4.340 0.063 0.000 0.271 167 R C -0.393 175.883 176.300 -0.039 0.000 0.996 167 R CA -0.692 55.388 56.100 -0.033 0.000 0.977 167 R CB 1.320 31.600 30.300 -0.034 0.000 1.168 167 R HN 0.003 nan 8.270 nan 0.000 0.482 168 A N 1.843 124.644 122.820 -0.031 0.000 2.587 168 A HA -0.078 4.279 4.320 0.063 0.000 0.233 168 A C 0.422 177.978 177.584 -0.046 0.000 1.049 168 A CA 0.245 52.262 52.037 -0.033 0.000 0.754 168 A CB 0.027 19.011 19.000 -0.026 0.000 0.977 168 A HN 0.779 nan 8.150 nan 0.000 0.509 169 R N 2.181 122.652 120.500 -0.048 0.000 2.480 169 R HA 0.236 4.613 4.340 0.063 0.000 0.303 169 R C 0.330 176.593 176.300 -0.063 0.000 0.985 169 R CA 0.834 56.897 56.100 -0.062 0.000 1.051 169 R CB 0.196 30.463 30.300 -0.055 0.000 0.935 169 R HN 0.791 nan 8.270 nan 0.000 0.410 170 S N 2.239 117.889 115.700 -0.083 0.000 2.788 170 S HA 0.223 4.730 4.470 0.063 0.000 0.291 170 S C 0.269 174.797 174.600 -0.120 0.000 1.061 170 S CA -0.581 57.572 58.200 -0.078 0.000 0.923 170 S CB 1.234 64.389 63.200 -0.074 0.000 1.339 170 S HN 0.769 nan 8.310 nan 0.000 0.591 171 E N 0.241 120.357 120.200 -0.140 0.000 2.307 171 E HA 0.106 4.494 4.350 0.063 0.000 0.195 171 E C 1.525 177.785 176.600 -0.567 0.000 0.975 171 E CA 0.476 56.755 56.400 -0.202 0.000 0.878 171 E CB 0.107 29.784 29.700 -0.038 0.000 0.845 171 E HN 0.700 nan 8.360 nan 0.000 0.488 172 E N 0.683 120.552 120.200 -0.553 0.000 2.285 172 E HA -0.084 4.304 4.350 0.063 0.000 0.194 172 E C 1.599 177.929 176.600 -0.450 0.000 0.997 172 E CA 1.023 56.976 56.400 -0.745 0.000 0.845 172 E CB -0.114 29.441 29.700 -0.241 0.000 0.782 172 E HN 0.073 nan 8.360 nan 0.000 0.491 173 S N 0.510 116.030 115.700 -0.300 0.000 2.441 173 S HA -0.214 4.294 4.470 0.063 0.000 0.242 173 S C 1.777 176.255 174.600 -0.205 0.000 1.018 173 S CA 1.031 59.100 58.200 -0.217 0.000 0.988 173 S CB -0.546 62.556 63.200 -0.162 0.000 0.778 173 S HN 0.415 nan 8.310 nan 0.000 0.498 174 C N 1.949 121.116 119.300 -0.221 0.000 2.791 174 C HA 0.365 4.863 4.460 0.063 0.000 0.270 174 C C 1.149 176.085 174.990 -0.089 0.000 1.257 174 C CA -0.712 58.227 59.018 -0.132 0.000 1.699 174 C CB -1.385 26.291 27.740 -0.107 0.000 1.904 174 C HN 0.612 nan 8.230 nan 0.000 0.603 175 V N 1.043 120.879 119.914 -0.131 0.000 2.585 175 V HA 0.297 4.455 4.120 0.063 0.000 0.296 175 V C -2.408 173.768 176.094 0.136 0.000 1.035 175 V CA -1.424 60.851 62.300 -0.042 0.000 1.084 175 V CB -0.286 31.523 31.823 -0.023 0.000 0.953 175 V HN 0.121 nan 8.190 nan 0.000 0.483 176 P HA 0.166 nan 4.420 nan 0.000 0.272 176 P C 0.662 178.164 177.300 0.336 0.000 1.223 176 P CA -0.511 62.743 63.100 0.257 0.000 0.784 176 P CB 0.835 32.638 31.700 0.172 0.000 0.923 177 L N 3.205 124.582 121.223 0.256 0.000 2.081 177 L HA -0.219 4.158 4.340 0.063 0.000 0.212 177 L C 2.252 179.208 176.870 0.142 0.000 1.080 177 L CA 2.075 56.998 54.840 0.138 0.000 0.754 177 L CB -1.041 40.872 42.059 -0.243 0.000 0.893 177 L HN 0.352 nan 8.230 nan 0.000 0.433 178 K N -1.575 118.900 120.400 0.126 0.000 2.089 178 K HA -0.327 4.031 4.320 0.063 0.000 0.210 178 K C 2.215 178.928 176.600 0.189 0.000 1.048 178 K CA 2.289 58.655 56.287 0.130 0.000 0.926 178 K CB -0.724 31.846 32.500 0.116 0.000 0.714 178 K HN 0.465 nan 8.250 nan 0.000 0.448 179 Y N 1.085 121.458 120.300 0.122 0.000 2.145 179 Y HA -0.136 4.452 4.550 0.064 0.000 0.286 179 Y C 1.703 177.695 175.900 0.154 0.000 1.145 179 Y CA 1.798 59.984 58.100 0.142 0.000 1.148 179 Y CB -0.113 38.452 38.460 0.176 0.000 0.981 179 Y HN 0.030 nan 8.280 nan 0.000 0.507 180 L N -0.302 121.077 121.223 0.260 0.000 2.191 180 L HA -0.242 4.136 4.340 0.063 0.000 0.212 180 L C 2.433 179.375 176.870 0.120 0.000 1.103 180 L CA 1.369 56.315 54.840 0.176 0.000 0.769 180 L CB -0.542 41.661 42.059 0.240 0.000 0.908 180 L HN 0.291 nan 8.230 nan 0.000 0.438 181 Q N -0.012 119.855 119.800 0.111 0.000 2.046 181 Q HA -0.210 4.168 4.340 0.063 0.000 0.200 181 Q C 2.140 178.204 176.000 0.106 0.000 0.975 181 Q CA 1.554 57.423 55.803 0.111 0.000 0.836 181 Q CB 0.055 28.841 28.738 0.080 0.000 0.896 181 Q HN 0.460 nan 8.270 nan 0.000 0.428 182 E N 0.274 120.496 120.200 0.038 0.000 2.058 182 E HA -0.215 4.172 4.350 0.063 0.000 0.194 182 E C 1.982 178.550 176.600 -0.053 0.000 0.997 182 E CA 1.075 57.466 56.400 -0.015 0.000 0.801 182 E CB -0.110 29.558 29.700 -0.054 0.000 0.746 182 E HN 0.306 nan 8.360 nan 0.000 0.450 183 L N 0.039 121.193 121.223 -0.115 0.000 2.046 183 L HA -0.219 4.159 4.340 0.063 0.000 0.208 183 L C 2.615 179.556 176.870 0.119 0.000 1.077 183 L CA 1.421 56.201 54.840 -0.099 0.000 0.747 183 L CB -0.401 41.549 42.059 -0.181 0.000 0.896 183 L HN 0.262 nan 8.230 nan 0.000 0.432 184 H N 0.085 119.186 119.070 0.051 0.000 2.319 184 H HA -0.186 4.408 4.556 0.064 0.000 0.299 184 H C 2.160 177.557 175.328 0.114 0.000 1.092 184 H CA 1.799 57.904 56.048 0.095 0.000 1.302 184 H CB 0.184 29.984 29.762 0.063 0.000 1.373 184 H HN 0.124 nan 8.280 nan 0.000 0.497 185 E N 0.424 120.623 120.200 -0.002 0.000 2.153 185 E HA -0.127 4.260 4.350 0.063 0.000 0.194 185 E C 2.565 179.133 176.600 -0.053 0.000 0.988 185 E CA 0.839 57.210 56.400 -0.049 0.000 0.811 185 E CB -0.292 29.435 29.700 0.045 0.000 0.746 185 E HN 0.544 nan 8.360 nan 0.000 0.466 186 L N -0.258 120.946 121.223 -0.032 0.000 2.093 186 L HA -0.172 4.205 4.340 0.063 0.000 0.208 186 L C 2.286 179.123 176.870 -0.055 0.000 1.085 186 L CA 1.045 55.850 54.840 -0.059 0.000 0.755 186 L CB -0.302 41.688 42.059 -0.114 0.000 0.904 186 L HN 0.168 nan 8.230 nan 0.000 0.435 187 H N -0.644 118.380 119.070 -0.077 0.000 2.389 187 H HA -0.112 4.479 4.556 0.058 0.000 0.299 187 H C 2.256 177.429 175.328 -0.257 0.000 1.081 187 H CA 1.162 57.147 56.048 -0.106 0.000 1.345 187 H CB 0.212 29.876 29.762 -0.165 0.000 1.393 187 H HN 0.190 nan 8.280 nan 0.000 0.520 188 E N 0.535 120.645 120.200 -0.150 0.000 2.077 188 E HA -0.157 4.230 4.350 0.063 0.000 0.193 188 E C 1.632 178.026 176.600 -0.343 0.000 0.989 188 E CA 1.045 57.271 56.400 -0.290 0.000 0.800 188 E CB -0.131 29.343 29.700 -0.377 0.000 0.746 188 E HN 0.553 nan 8.360 nan 0.000 0.452 189 D N -0.144 120.173 120.400 -0.138 0.000 2.123 189 D HA -0.165 4.513 4.640 0.063 0.000 0.196 189 D C 1.664 177.971 176.300 0.012 0.000 0.992 189 D CA 0.821 54.819 54.000 -0.003 0.000 0.833 189 D CB -0.321 40.498 40.800 0.032 0.000 0.954 189 D HN 0.283 nan 8.370 nan 0.000 0.455 190 W N 0.902 122.064 121.300 -0.230 0.000 2.481 190 W HA 0.079 4.784 4.660 0.076 0.000 0.293 190 W C 1.478 177.857 176.519 -0.233 0.000 1.201 190 W CA 0.764 57.955 57.345 -0.257 0.000 1.328 190 W CB -0.367 28.929 29.460 -0.273 0.000 1.112 190 W HN -0.115 nan 8.180 nan 0.000 0.546 191 L N 0.160 121.107 121.223 -0.460 0.000 2.766 191 L HA 0.107 4.485 4.340 0.063 0.000 0.242 191 L C 1.477 178.169 176.870 -0.298 0.000 1.136 191 L CA -0.278 54.191 54.840 -0.617 0.000 0.933 191 L CB 0.169 41.661 42.059 -0.944 0.000 1.241 191 L HN -0.045 nan 8.230 nan 0.000 0.522 192 I N -1.412 119.007 120.570 -0.252 0.000 3.739 192 I HA 0.058 4.266 4.170 0.063 0.000 0.272 192 I C 1.732 177.797 176.117 -0.087 0.000 1.167 192 I CA 0.546 61.733 61.300 -0.188 0.000 1.386 192 I CB -0.379 37.457 38.000 -0.273 0.000 1.490 192 I HN 0.175 nan 8.210 nan 0.000 0.452 193 H N 2.283 121.331 119.070 -0.037 0.000 2.547 193 H HA 0.190 4.785 4.556 0.065 0.000 0.274 193 H C 0.357 175.661 175.328 -0.039 0.000 1.024 193 H CA -0.139 55.891 56.048 -0.031 0.000 1.155 193 H CB -0.364 29.384 29.762 -0.023 0.000 1.344 193 H HN 0.356 nan 8.280 nan 0.000 0.598 194 Q N 0.173 119.985 119.800 0.021 0.000 2.370 194 Q HA -0.274 4.104 4.340 0.063 0.000 0.266 194 Q C 0.811 176.811 176.000 0.001 0.000 1.094 194 Q CA 0.381 56.176 55.803 -0.013 0.000 0.972 194 Q CB -0.917 27.808 28.738 -0.022 0.000 1.413 194 Q HN 0.461 nan 8.270 nan 0.000 0.536 195 R N 0.060 120.571 120.500 0.018 0.000 2.346 195 R HA 0.075 4.453 4.340 0.063 0.000 0.208 195 R C 0.316 176.572 176.300 -0.075 0.000 1.052 195 R CA 0.470 56.564 56.100 -0.010 0.000 1.116 195 R CB 0.192 30.501 30.300 0.015 0.000 1.003 195 R HN 0.070 nan 8.270 nan 0.000 0.482 196 R N -1.446 118.995 120.500 -0.098 0.000 2.626 196 R HA 0.232 4.609 4.340 0.063 0.000 0.274 196 R C -2.130 174.062 176.300 -0.181 0.000 1.031 196 R CA -1.734 54.213 56.100 -0.254 0.000 0.898 196 R CB 1.325 31.365 30.300 -0.433 0.000 1.222 196 R HN -0.215 nan 8.270 nan 0.000 0.455 197 P HA -0.236 nan 4.420 nan 0.000 0.218 197 P C -0.484 176.801 177.300 -0.024 0.000 1.152 197 P CA 1.065 64.133 63.100 -0.053 0.000 0.857 197 P CB 0.109 31.823 31.700 0.024 0.000 0.787 198 Q N 0.981 120.780 119.800 -0.000 0.000 2.859 198 Q HA -0.044 4.333 4.340 0.063 0.000 0.364 198 Q C -0.518 175.459 176.000 -0.039 0.000 1.067 198 Q CA 0.533 56.343 55.803 0.012 0.000 1.162 198 Q CB -0.589 28.286 28.738 0.228 0.000 1.023 198 Q HN 0.213 nan 8.270 nan 0.000 0.415 199 S N 3.409 119.068 115.700 -0.068 0.000 2.478 199 S HA 0.856 5.364 4.470 0.063 0.000 0.312 199 S C -0.621 173.927 174.600 -0.087 0.000 1.094 199 S CA -0.221 57.941 58.200 -0.063 0.000 1.081 199 S CB 0.600 63.778 63.200 -0.036 0.000 1.007 199 S HN 1.311 nan 8.310 nan 0.000 0.475 200 C N 0.553 119.804 119.300 -0.082 0.000 2.741 200 C HA 0.373 4.871 4.460 0.063 0.000 0.309 200 C C -1.580 173.366 174.990 -0.073 0.000 1.231 200 C CA -1.165 57.809 59.018 -0.073 0.000 1.177 200 C CB -0.073 27.609 27.740 -0.097 0.000 1.285 200 C HN 0.889 nan 8.230 nan 0.000 0.487 201 K N 1.395 121.769 120.400 -0.043 0.000 2.382 201 K HA 0.537 4.895 4.320 0.063 0.000 0.275 201 K C -0.241 176.327 176.600 -0.053 0.000 1.009 201 K CA -0.141 56.127 56.287 -0.031 0.000 0.970 201 K CB 0.998 33.505 32.500 0.012 0.000 0.934 201 K HN 0.749 nan 8.250 nan 0.000 0.479 202 V N 3.740 123.617 119.914 -0.062 0.000 2.448 202 V HA 0.249 4.407 4.120 0.063 0.000 0.295 202 V C -0.401 175.680 176.094 -0.021 0.000 1.025 202 V CA -0.980 61.276 62.300 -0.073 0.000 0.859 202 V CB 1.492 33.234 31.823 -0.135 0.000 0.988 202 V HN 0.499 nan 8.190 nan 0.000 0.431 203 L N 5.976 127.201 121.223 0.003 0.000 2.277 203 L HA 0.502 4.880 4.340 0.063 0.000 0.284 203 L C -0.188 176.692 176.870 0.016 0.000 1.028 203 L CA 0.099 54.952 54.840 0.021 0.000 0.835 203 L CB 1.546 43.633 42.059 0.046 0.000 1.215 203 L HN 0.513 nan 8.230 nan 0.000 0.425 204 V N 5.840 125.755 119.914 0.001 0.000 2.530 204 V HA 0.321 4.479 4.120 0.063 0.000 0.282 204 V C 0.243 176.292 176.094 -0.075 0.000 1.048 204 V CA -0.439 61.834 62.300 -0.045 0.000 0.997 204 V CB 0.973 32.760 31.823 -0.061 0.000 0.987 204 V HN 0.472 nan 8.190 nan 0.000 0.477 205 L N 3.356 124.502 121.223 -0.129 0.000 2.346 205 L HA 0.527 4.905 4.340 0.063 0.000 0.276 205 L C -0.381 176.401 176.870 -0.147 0.000 1.006 205 L CA -0.718 54.058 54.840 -0.105 0.000 0.817 205 L CB 2.015 44.019 42.059 -0.092 0.000 1.272 205 L HN 0.518 nan 8.230 nan 0.000 0.421 206 D N 2.666 123.010 120.400 -0.094 0.000 2.352 206 D HA 0.266 4.944 4.640 0.063 0.000 0.245 206 D C 0.224 176.487 176.300 -0.062 0.000 1.224 206 D CA -0.065 53.882 54.000 -0.089 0.000 0.879 206 D CB 1.560 42.327 40.800 -0.055 0.000 1.057 206 D HN 0.586 nan 8.370 nan 0.000 0.491 207 A N 4.149 126.921 122.820 -0.080 0.000 3.258 207 A HA 0.322 4.679 4.320 0.063 0.000 0.275 207 A C -0.339 177.233 177.584 -0.020 0.000 1.452 207 A CA -0.510 51.502 52.037 -0.042 0.000 1.120 207 A CB -0.101 18.863 19.000 -0.060 0.000 1.107 207 A HN 0.476 nan 8.150 nan 0.000 0.651 208 D N 0.000 120.392 120.400 -0.014 0.000 6.856 208 D HA 0.000 4.678 4.640 0.063 0.000 0.175 208 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 208 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683