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 1w2b_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVDAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVG GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGGN 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 R N -0.048 120.447 120.500 -0.009 0.000 2.787 2 R HA 0.564 4.904 4.340 -0.000 0.000 0.271 2 R C -0.083 176.208 176.300 -0.016 0.000 0.993 2 R CA -1.024 55.071 56.100 -0.008 0.000 0.993 2 R CB 1.279 31.581 30.300 0.003 0.000 1.155 2 R HN 0.394 nan 8.270 nan 0.000 0.486 3 R N 2.501 122.990 120.500 -0.018 0.000 2.484 3 R HA 0.062 4.402 4.340 -0.000 0.000 0.293 3 R C 0.642 176.933 176.300 -0.016 0.000 1.023 3 R CA 0.033 56.116 56.100 -0.029 0.000 1.037 3 R CB -0.510 29.770 30.300 -0.033 0.000 0.951 3 R HN 0.601 nan 8.270 nan 0.000 0.418 4 I N -0.830 119.722 120.570 -0.029 0.000 3.060 4 I HA -0.074 4.096 4.170 -0.000 0.000 0.285 4 I C 1.733 177.866 176.117 0.027 0.000 1.190 4 I CA -0.426 60.878 61.300 0.006 0.000 1.363 4 I CB 0.525 38.499 38.000 -0.042 0.000 1.396 4 I HN 0.591 nan 8.210 nan 0.000 0.607 5 Q N 2.957 122.805 119.800 0.080 0.000 2.096 5 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 5 Q C 1.992 178.025 176.000 0.054 0.000 0.993 5 Q CA 2.542 58.412 55.803 0.112 0.000 0.862 5 Q CB -0.630 28.205 28.738 0.162 0.000 0.915 5 Q HN 1.058 nan 8.270 nan 0.000 0.416 6 G N -0.047 108.776 108.800 0.040 0.000 2.532 6 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.222 6 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.222 6 G C 1.143 175.986 174.900 -0.095 0.000 1.102 6 G CA 1.074 46.167 45.100 -0.011 0.000 0.742 6 G HN 0.470 nan 8.290 nan 0.000 0.577 7 Q N -0.824 118.917 119.800 -0.099 0.000 2.123 7 Q HA 0.057 4.397 4.340 -0.000 0.000 0.196 7 Q C 2.838 178.715 176.000 -0.204 0.000 0.958 7 Q CA 0.424 56.152 55.803 -0.125 0.000 0.841 7 Q CB -0.005 28.680 28.738 -0.088 0.000 0.915 7 Q HN 0.185 nan 8.270 nan 0.000 0.455 8 R N 0.765 121.131 120.500 -0.225 0.000 2.127 8 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 8 R C 1.987 177.776 176.300 -0.851 0.000 1.134 8 R CA 1.242 57.136 56.100 -0.343 0.000 0.975 8 R CB -0.241 29.982 30.300 -0.129 0.000 0.865 8 R HN 0.195 nan 8.270 nan 0.000 0.447 9 R N -0.971 118.890 120.500 -1.064 0.000 2.113 9 R HA -0.116 4.223 4.340 -0.000 0.000 0.231 9 R C 2.296 178.259 176.300 -0.562 0.000 1.129 9 R CA 1.656 57.025 56.100 -1.217 0.000 0.915 9 R CB -1.173 28.839 30.300 -0.479 0.000 0.837 9 R HN 0.417 nan 8.270 nan 0.000 0.430 10 G N 1.789 110.404 108.800 -0.309 0.000 2.740 10 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.224 10 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.224 10 G C 1.271 176.081 174.900 -0.150 0.000 1.156 10 G CA 1.602 46.599 45.100 -0.172 0.000 0.766 10 G HN 0.388 nan 8.290 nan 0.000 0.623 11 R N 0.611 121.003 120.500 -0.180 0.000 2.276 11 R HA -0.032 4.308 4.340 -0.000 0.000 0.243 11 R C 1.894 178.152 176.300 -0.069 0.000 1.161 11 R CA 0.549 56.582 56.100 -0.112 0.000 1.007 11 R CB -0.764 29.471 30.300 -0.108 0.000 0.867 11 R HN 0.637 nan 8.270 nan 0.000 0.472 12 G N 2.212 110.962 108.800 -0.083 0.000 2.366 12 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.299 12 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.299 12 G C 0.260 175.197 174.900 0.061 0.000 1.020 12 G CA 0.716 45.821 45.100 0.008 0.000 1.026 12 G HN 0.512 nan 8.290 nan 0.000 0.512 13 T N -2.805 111.818 114.554 0.116 0.000 2.874 13 T HA 0.670 5.020 4.350 -0.000 0.000 0.281 13 T C 1.575 176.376 174.700 0.169 0.000 0.994 13 T CA 0.622 62.803 62.100 0.136 0.000 1.015 13 T CB 1.809 70.772 68.868 0.159 0.000 1.028 13 T HN 0.770 nan 8.240 nan 0.000 0.523 14 S N 1.488 117.242 115.700 0.091 0.000 2.432 14 S HA -0.288 4.182 4.470 -0.000 0.000 0.266 14 S C 2.135 176.770 174.600 0.059 0.000 1.076 14 S CA 2.766 60.998 58.200 0.053 0.000 1.320 14 S CB -1.580 61.632 63.200 0.019 0.000 1.222 14 S HN 0.936 nan 8.310 nan 0.000 0.439 15 T N 0.837 115.404 114.554 0.023 0.000 2.731 15 T HA -0.236 4.114 4.350 -0.000 0.000 0.263 15 T C 1.332 175.888 174.700 -0.239 0.000 1.033 15 T CA 2.328 64.347 62.100 -0.136 0.000 1.160 15 T CB -0.634 68.081 68.868 -0.256 0.000 0.849 15 T HN 0.519 nan 8.240 nan 0.000 0.469 16 F N 0.184 120.146 119.950 0.020 0.000 2.619 16 F HA 0.285 4.812 4.527 -0.000 0.000 0.293 16 F C 1.674 177.492 175.800 0.029 0.000 1.119 16 F CA -0.160 57.856 58.000 0.027 0.000 1.445 16 F CB -0.090 38.923 39.000 0.022 0.000 1.119 16 F HN -0.128 nan 8.300 nan 0.000 0.573 17 R N 0.469 121.076 120.500 0.179 0.000 2.822 17 R HA 0.480 4.820 4.340 -0.000 0.000 0.277 17 R C -0.011 176.339 176.300 0.083 0.000 1.102 17 R CA -0.011 56.158 56.100 0.114 0.000 1.207 17 R CB 0.198 30.543 30.300 0.075 0.000 1.139 17 R HN 0.092 nan 8.270 nan 0.000 0.557 18 A N 1.714 124.581 122.820 0.077 0.000 2.312 18 A HA 0.371 4.691 4.320 -0.000 0.000 0.328 18 A C -2.002 175.542 177.584 -0.066 0.000 1.158 18 A CA -1.671 50.405 52.037 0.065 0.000 0.821 18 A CB 0.663 19.779 19.000 0.193 0.000 1.170 18 A HN 0.569 nan 8.150 nan 0.000 0.490 19 P HA 0.009 nan 4.420 nan 0.000 0.277 19 P C 0.810 177.717 177.300 -0.654 0.000 1.617 19 P CA 0.329 63.297 63.100 -0.220 0.000 0.829 19 P CB -0.276 31.292 31.700 -0.220 0.000 1.774 20 S N 2.030 117.408 115.700 -0.537 0.000 2.427 20 S HA -0.272 4.198 4.470 -0.000 0.000 0.261 20 S C 1.863 176.258 174.600 -0.340 0.000 1.091 20 S CA 2.208 60.127 58.200 -0.468 0.000 1.251 20 S CB -1.594 61.576 63.200 -0.050 0.000 1.160 20 S HN 0.629 nan 8.310 nan 0.000 0.436 21 H N 1.205 120.141 119.070 -0.222 0.000 2.525 21 H HA -0.112 4.444 4.556 -0.000 0.000 0.295 21 H C 1.767 177.027 175.328 -0.114 0.000 1.114 21 H CA 1.881 57.856 56.048 -0.123 0.000 1.206 21 H CB -0.479 29.227 29.762 -0.092 0.000 1.352 21 H HN 0.411 nan 8.280 nan 0.000 0.547 22 R N -0.548 119.486 120.500 -0.776 0.000 2.334 22 R HA 0.134 4.474 4.340 -0.000 0.000 0.212 22 R C -0.068 176.151 176.300 -0.135 0.000 0.897 22 R CA -0.219 55.572 56.100 -0.514 0.000 1.056 22 R CB 0.343 30.272 30.300 -0.618 0.000 1.046 22 R HN 0.274 nan 8.270 nan 0.000 0.513 23 Y N 0.592 120.812 120.300 -0.133 0.000 2.326 23 Y HA 0.005 4.555 4.550 -0.000 0.000 0.333 23 Y C 1.393 177.252 175.900 -0.069 0.000 1.240 23 Y CA -0.596 57.452 58.100 -0.087 0.000 1.365 23 Y CB 1.140 39.563 38.460 -0.061 0.000 1.289 23 Y HN -0.117 nan 8.280 nan 0.000 0.548 24 K N 1.676 122.138 120.400 0.104 0.000 2.025 24 K HA 0.265 4.585 4.320 -0.000 0.000 0.211 24 K C -0.203 176.407 176.600 0.017 0.000 1.029 24 K CA 0.648 56.953 56.287 0.029 0.000 0.948 24 K CB 0.030 32.520 32.500 -0.017 0.000 0.768 24 K HN 0.643 nan 8.250 nan 0.000 0.446 25 A N 0.961 123.771 122.820 -0.016 0.000 2.435 25 A HA 0.224 4.544 4.320 -0.000 0.000 0.304 25 A C -1.601 175.958 177.584 -0.042 0.000 1.064 25 A CA -0.674 51.351 52.037 -0.021 0.000 0.727 25 A CB 1.380 20.365 19.000 -0.024 0.000 1.284 25 A HN 0.281 nan 8.150 nan 0.000 0.415 26 D N 2.579 122.959 120.400 -0.034 0.000 2.402 26 D HA 0.178 4.818 4.640 -0.000 0.000 0.235 26 D C -0.421 175.837 176.300 -0.070 0.000 1.226 26 D CA 0.105 54.075 54.000 -0.049 0.000 0.918 26 D CB 0.148 40.928 40.800 -0.033 0.000 1.043 26 D HN 0.458 nan 8.370 nan 0.000 0.506 27 L N 4.185 125.353 121.223 -0.092 0.000 2.623 27 L HA 0.118 4.458 4.340 -0.000 0.000 0.281 27 L C 0.899 177.677 176.870 -0.154 0.000 1.150 27 L CA 0.415 55.188 54.840 -0.110 0.000 0.965 27 L CB 0.040 42.030 42.059 -0.116 0.000 1.303 27 L HN 0.249 nan 8.230 nan 0.000 0.467 28 E N 1.194 121.308 120.200 -0.144 0.000 2.359 28 E HA 0.401 4.751 4.350 -0.000 0.000 0.266 28 E C -0.836 175.673 176.600 -0.151 0.000 0.920 28 E CA -1.070 55.222 56.400 -0.180 0.000 0.788 28 E CB 1.875 31.514 29.700 -0.103 0.000 1.279 28 E HN 0.378 nan 8.360 nan 0.000 0.438 29 H N 1.351 120.395 119.070 -0.044 0.000 2.707 29 H HA 0.157 4.713 4.556 -0.000 0.000 0.359 29 H C 0.192 175.480 175.328 -0.065 0.000 1.113 29 H CA 0.285 56.309 56.048 -0.039 0.000 1.422 29 H CB 0.603 30.349 29.762 -0.025 0.000 1.443 29 H HN 0.167 nan 8.280 nan 0.000 0.591 30 R N 1.937 122.465 120.500 0.047 0.000 2.594 30 R HA 0.086 4.426 4.340 -0.000 0.000 0.272 30 R C 0.010 176.280 176.300 -0.049 0.000 1.074 30 R CA -0.254 55.795 56.100 -0.085 0.000 1.105 30 R CB 0.720 30.865 30.300 -0.259 0.000 1.008 30 R HN 0.545 nan 8.270 nan 0.000 0.472 31 K N 1.468 121.827 120.400 -0.068 0.000 2.205 31 K HA 0.294 4.614 4.320 -0.000 0.000 0.279 31 K C -0.849 175.726 176.600 -0.043 0.000 1.027 31 K CA -0.387 55.875 56.287 -0.042 0.000 0.932 31 K CB 1.490 33.968 32.500 -0.037 0.000 1.032 31 K HN 0.187 nan 8.250 nan 0.000 0.466 32 V N 3.497 123.398 119.914 -0.023 0.000 2.524 32 V HA 0.030 4.150 4.120 -0.000 0.000 0.297 32 V C 0.277 176.367 176.094 -0.007 0.000 1.035 32 V CA -0.722 61.571 62.300 -0.012 0.000 0.867 32 V CB 1.409 33.231 31.823 -0.002 0.000 1.004 32 V HN 0.766 nan 8.190 nan 0.000 0.426 33 E N 2.110 122.307 120.200 -0.005 0.000 2.068 33 E HA -0.132 4.218 4.350 -0.000 0.000 0.207 33 E C 0.680 177.279 176.600 -0.001 0.000 1.032 33 E CA 1.975 58.374 56.400 -0.003 0.000 0.839 33 E CB 0.117 29.817 29.700 -0.000 0.000 0.758 33 E HN 0.789 nan 8.360 nan 0.000 0.457 34 D N -4.863 115.539 120.400 0.003 0.000 3.064 34 D HA 0.234 4.874 4.640 -0.000 0.000 0.288 34 D C 0.304 176.609 176.300 0.008 0.000 1.140 34 D CA 0.480 54.482 54.000 0.004 0.000 0.725 34 D CB 0.539 41.341 40.800 0.003 0.000 1.295 34 D HN 0.280 nan 8.370 nan 0.000 0.448 35 G N 1.502 110.306 108.800 0.008 0.000 2.490 35 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.214 35 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.214 35 G C 0.593 175.501 174.900 0.013 0.000 1.151 35 G CA 1.063 46.169 45.100 0.011 0.000 0.684 35 G HN 1.269 nan 8.290 nan 0.000 0.518 36 D N -1.621 118.790 120.400 0.017 0.000 2.748 36 D HA -0.255 4.385 4.640 -0.000 0.000 0.189 36 D C 2.042 178.361 176.300 0.033 0.000 0.982 36 D CA 2.734 56.748 54.000 0.023 0.000 1.017 36 D CB -1.677 39.133 40.800 0.017 0.000 1.076 36 D HN 1.746 nan 8.370 nan 0.000 0.446 37 V N -1.051 118.881 119.914 0.030 0.000 2.428 37 V HA -0.192 3.928 4.120 -0.000 0.000 0.255 37 V C 1.781 177.906 176.094 0.051 0.000 1.080 37 V CA 1.366 63.686 62.300 0.033 0.000 1.083 37 V CB -0.965 30.875 31.823 0.029 0.000 0.665 37 V HN 0.409 nan 8.190 nan 0.000 0.461 38 I N 2.092 122.709 120.570 0.077 0.000 2.826 38 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 38 I C 0.449 176.648 176.117 0.135 0.000 1.213 38 I CA 1.446 62.832 61.300 0.144 0.000 1.436 38 I CB -0.601 37.509 38.000 0.184 0.000 1.348 38 I HN 0.610 nan 8.210 nan 0.000 0.570 39 A N 5.069 127.953 122.820 0.108 0.000 2.555 39 A HA 0.753 5.073 4.320 -0.000 0.000 0.297 39 A C -0.322 177.101 177.584 -0.269 0.000 1.060 39 A CA -0.062 51.939 52.037 -0.060 0.000 0.710 39 A CB 1.405 20.377 19.000 -0.046 0.000 1.282 39 A HN 0.835 nan 8.150 nan 0.000 0.399 40 G N -0.281 108.136 108.800 -0.639 0.000 2.818 40 G HA2 0.728 4.688 3.960 -0.000 0.000 0.286 40 G HA3 0.728 4.688 3.960 -0.000 0.000 0.286 40 G C -0.887 173.741 174.900 -0.452 0.000 1.364 40 G CA -0.503 44.119 45.100 -0.797 0.000 0.938 40 G HN 0.824 nan 8.290 nan 0.000 0.490 41 T N 0.318 114.678 114.554 -0.323 0.000 2.824 41 T HA 0.423 4.773 4.350 -0.000 0.000 0.282 41 T C -0.042 174.575 174.700 -0.138 0.000 0.993 41 T CA -0.278 61.714 62.100 -0.179 0.000 0.967 41 T CB 1.715 70.518 68.868 -0.108 0.000 0.960 41 T HN 0.385 nan 8.240 nan 0.000 0.441 42 V N 4.632 124.488 119.914 -0.097 0.000 2.425 42 V HA 0.028 4.148 4.120 -0.000 0.000 0.276 42 V C 1.407 177.482 176.094 -0.031 0.000 1.017 42 V CA 0.170 62.438 62.300 -0.053 0.000 1.062 42 V CB 0.156 31.957 31.823 -0.037 0.000 0.997 42 V HN 0.848 nan 8.190 nan 0.000 0.476 43 V N 2.959 122.863 119.914 -0.016 0.000 2.446 43 V HA 0.076 4.196 4.120 -0.000 0.000 0.244 43 V C 0.657 176.751 176.094 0.000 0.000 1.039 43 V CA 1.490 63.786 62.300 -0.006 0.000 1.045 43 V CB -0.102 31.725 31.823 0.005 0.000 0.681 43 V HN 0.987 nan 8.190 nan 0.000 0.459 44 D N -2.034 118.369 120.400 0.006 0.000 2.599 44 D HA 0.374 5.014 4.640 -0.000 0.000 0.252 44 D C -1.650 174.656 176.300 0.010 0.000 1.232 44 D CA -0.487 53.518 54.000 0.008 0.000 0.819 44 D CB 1.861 42.668 40.800 0.012 0.000 1.401 44 D HN -0.140 nan 8.370 nan 0.000 0.429 45 I N 2.517 123.094 120.570 0.012 0.000 2.411 45 I HA 0.282 4.452 4.170 -0.000 0.000 0.284 45 I C 0.250 176.381 176.117 0.023 0.000 1.012 45 I CA -0.395 60.914 61.300 0.015 0.000 1.119 45 I CB 1.119 39.126 38.000 0.012 0.000 1.261 45 I HN 0.382 nan 8.210 nan 0.000 0.448 46 E N 3.737 123.951 120.200 0.024 0.000 2.254 46 E HA 0.327 4.677 4.350 -0.000 0.000 0.258 46 E C -0.882 175.752 176.600 0.057 0.000 1.033 46 E CA -0.804 55.618 56.400 0.037 0.000 0.893 46 E CB 1.714 31.425 29.700 0.019 0.000 1.204 46 E HN 0.444 nan 8.360 nan 0.000 0.425 47 H N 0.554 119.617 119.070 -0.012 0.000 2.638 47 H HA 0.190 4.746 4.556 -0.000 0.000 0.303 47 H C -1.395 173.921 175.328 -0.020 0.000 1.034 47 H CA -0.648 55.390 56.048 -0.017 0.000 1.225 47 H CB 0.455 30.208 29.762 -0.015 0.000 1.394 47 H HN 0.225 nan 8.280 nan 0.000 0.477 48 D N 6.027 126.118 120.400 -0.515 0.000 2.339 48 D HA 0.119 4.759 4.640 -0.000 0.000 0.256 48 D C -1.567 174.348 176.300 -0.642 0.000 1.214 48 D CA -2.116 51.614 54.000 -0.451 0.000 0.877 48 D CB 1.585 42.227 40.800 -0.263 0.000 1.111 48 D HN 0.417 nan 8.370 nan 0.000 0.478 49 P HA -0.155 nan 4.420 nan 0.000 0.215 49 P C 0.842 178.021 177.300 -0.201 0.000 1.153 49 P CA 1.185 64.165 63.100 -0.200 0.000 0.853 49 P CB 0.184 31.908 31.700 0.041 0.000 0.788 50 A N -0.359 122.194 122.820 -0.445 0.000 2.015 50 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 50 A C 1.859 179.236 177.584 -0.345 0.000 1.163 50 A CA 1.306 52.928 52.037 -0.692 0.000 0.646 50 A CB -0.625 17.725 19.000 -1.084 0.000 0.806 50 A HN 0.191 nan 8.150 nan 0.000 0.448 51 R N -2.389 117.959 120.500 -0.253 0.000 2.531 51 R HA 0.334 4.674 4.340 -0.000 0.000 0.316 51 R C 0.770 177.019 176.300 -0.085 0.000 0.955 51 R CA 0.580 56.590 56.100 -0.150 0.000 1.120 51 R CB 0.302 30.518 30.300 -0.141 0.000 1.361 51 R HN 0.260 nan 8.270 nan 0.000 0.534 52 S N 0.259 115.910 115.700 -0.081 0.000 2.314 52 S HA -0.294 4.176 4.470 -0.000 0.000 0.232 52 S C 0.884 175.518 174.600 0.057 0.000 1.223 52 S CA 1.502 59.737 58.200 0.058 0.000 1.673 52 S CB -0.944 62.298 63.200 0.070 0.000 2.201 52 S HN 0.692 nan 8.310 nan 0.000 0.619 53 A N 2.870 125.681 122.820 -0.014 0.000 2.327 53 A HA 0.580 4.900 4.320 -0.000 0.000 0.255 53 A C -1.366 176.212 177.584 -0.011 0.000 1.099 53 A CA -0.644 51.390 52.037 -0.005 0.000 0.801 53 A CB -0.116 18.869 19.000 -0.024 0.000 1.062 53 A HN 0.381 nan 8.150 nan 0.000 0.496 54 P HA 0.445 nan 4.420 nan 0.000 0.286 54 P C -0.906 176.380 177.300 -0.024 0.000 1.293 54 P CA -0.206 62.898 63.100 0.007 0.000 0.770 54 P CB 0.907 32.617 31.700 0.017 0.000 1.206 55 V N -1.039 118.866 119.914 -0.015 0.000 2.839 55 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 55 V C -0.428 175.664 176.094 -0.003 0.000 1.397 55 V CA -0.638 61.650 62.300 -0.021 0.000 0.938 55 V CB 1.335 33.128 31.823 -0.051 0.000 1.112 55 V HN 0.884 nan 8.190 nan 0.000 0.443 56 A N 4.406 127.231 122.820 0.008 0.000 2.332 56 A HA 0.935 5.255 4.320 -0.000 0.000 0.258 56 A C 0.349 177.950 177.584 0.029 0.000 1.087 56 A CA 0.364 52.412 52.037 0.018 0.000 0.802 56 A CB 1.115 20.127 19.000 0.020 0.000 1.042 56 A HN 1.878 nan 8.150 nan 0.000 0.489 57 A N 0.600 123.438 122.820 0.030 0.000 2.317 57 A HA 0.678 4.998 4.320 -0.000 0.000 0.327 57 A C -0.723 176.892 177.584 0.051 0.000 1.178 57 A CA -0.445 51.618 52.037 0.044 0.000 0.817 57 A CB 0.982 20.000 19.000 0.031 0.000 1.189 57 A HN 1.255 nan 8.150 nan 0.000 0.489 58 V N 1.956 121.929 119.914 0.099 0.000 2.808 58 V HA 0.385 4.505 4.120 -0.000 0.000 0.308 58 V C -0.524 175.660 176.094 0.150 0.000 1.099 58 V CA -0.691 61.657 62.300 0.080 0.000 0.920 58 V CB 2.012 33.895 31.823 0.101 0.000 1.014 58 V HN 0.974 nan 8.190 nan 0.000 0.425 59 E N 2.768 122.981 120.200 0.022 0.000 2.151 59 E HA 0.566 4.916 4.350 -0.000 0.000 0.275 59 E C -1.591 175.004 176.600 -0.007 0.000 0.936 59 E CA -0.386 56.069 56.400 0.091 0.000 0.777 59 E CB 2.025 31.747 29.700 0.037 0.000 1.108 59 E HN 0.461 nan 8.360 nan 0.000 0.401 60 F N 1.096 121.049 119.950 0.005 0.000 2.483 60 F HA 0.189 4.716 4.527 -0.000 0.000 0.329 60 F C 1.757 177.559 175.800 0.004 0.000 1.064 60 F CA -0.596 57.407 58.000 0.005 0.000 0.986 60 F CB 0.957 39.961 39.000 0.006 0.000 1.218 60 F HN 0.516 nan 8.300 nan 0.000 0.484 61 E N 0.598 120.894 120.200 0.159 0.000 2.055 61 E HA -0.269 4.081 4.350 -0.000 0.000 0.209 61 E C 1.256 177.911 176.600 0.091 0.000 1.036 61 E CA 1.947 58.402 56.400 0.092 0.000 0.849 61 E CB -0.261 29.483 29.700 0.074 0.000 0.767 61 E HN 0.655 nan 8.360 nan 0.000 0.461 62 D N -0.700 119.762 120.400 0.105 0.000 2.407 62 D HA -0.089 4.551 4.640 -0.000 0.000 0.234 62 D C 1.295 177.632 176.300 0.061 0.000 1.029 62 D CA 0.999 55.039 54.000 0.067 0.000 0.937 62 D CB 0.154 40.984 40.800 0.050 0.000 0.882 62 D HN 0.444 nan 8.370 nan 0.000 0.531 63 G N 0.465 109.315 108.800 0.084 0.000 2.258 63 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.233 63 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.233 63 G C -0.084 174.861 174.900 0.075 0.000 1.006 63 G CA 0.011 45.153 45.100 0.069 0.000 0.620 63 G HN 0.395 nan 8.290 nan 0.000 0.511 64 D N 1.234 121.675 120.400 0.068 0.000 2.472 64 D HA 0.351 4.991 4.640 -0.000 0.000 0.248 64 D C 0.813 177.170 176.300 0.093 0.000 1.174 64 D CA 0.411 54.430 54.000 0.031 0.000 0.883 64 D CB 1.040 41.801 40.800 -0.065 0.000 1.149 64 D HN 0.445 nan 8.370 nan 0.000 0.488 65 R N 2.807 123.348 120.500 0.068 0.000 2.294 65 R HA 0.478 4.818 4.340 -0.000 0.000 0.319 65 R C -0.767 175.569 176.300 0.061 0.000 0.984 65 R CA -0.323 55.834 56.100 0.095 0.000 0.861 65 R CB 0.697 31.035 30.300 0.062 0.000 1.104 65 R HN 0.397 nan 8.270 nan 0.000 0.451 66 R N 3.337 123.896 120.500 0.099 0.000 2.663 66 R HA 0.393 4.733 4.340 -0.000 0.000 0.267 66 R C -1.018 175.333 176.300 0.084 0.000 1.038 66 R CA -0.888 55.242 56.100 0.051 0.000 0.886 66 R CB 1.608 31.891 30.300 -0.029 0.000 1.249 66 R HN 0.427 nan 8.270 nan 0.000 0.463 67 L N 2.394 123.641 121.223 0.040 0.000 2.350 67 L HA 0.553 4.893 4.340 -0.000 0.000 0.275 67 L C -0.234 176.656 176.870 0.034 0.000 1.099 67 L CA -0.368 54.493 54.840 0.034 0.000 0.808 67 L CB 1.020 43.080 42.059 0.003 0.000 1.149 67 L HN 0.482 nan 8.230 nan 0.000 0.442 68 I N 2.305 122.900 120.570 0.042 0.000 2.730 68 I HA 0.242 4.412 4.170 -0.000 0.000 0.298 68 I C -0.767 175.357 176.117 0.012 0.000 1.089 68 I CA -0.919 60.405 61.300 0.041 0.000 1.041 68 I CB 2.010 40.073 38.000 0.105 0.000 1.235 68 I HN 0.318 nan 8.210 nan 0.000 0.423 69 L N 6.787 128.006 121.223 -0.008 0.000 2.774 69 L HA 0.227 4.567 4.340 -0.000 0.000 0.279 69 L C 0.237 177.112 176.870 0.008 0.000 1.137 69 L CA 0.207 55.035 54.840 -0.019 0.000 1.021 69 L CB -0.685 41.350 42.059 -0.040 0.000 1.366 69 L HN 0.639 nan 8.230 nan 0.000 0.471 70 A N 8.385 131.207 122.820 0.004 0.000 2.473 70 A HA 0.445 4.765 4.320 -0.000 0.000 0.282 70 A C -1.974 175.617 177.584 0.011 0.000 1.163 70 A CA -0.843 51.201 52.037 0.011 0.000 0.827 70 A CB -0.756 18.248 19.000 0.006 0.000 1.098 70 A HN 0.675 nan 8.150 nan 0.000 0.515 71 P HA 0.173 nan 4.420 nan 0.000 0.312 71 P C 0.036 177.344 177.300 0.012 0.000 1.307 71 P CA -0.550 62.561 63.100 0.018 0.000 0.738 71 P CB 0.429 32.144 31.700 0.025 0.000 1.422 72 E N -0.921 119.286 120.200 0.012 0.000 2.277 72 E HA 0.396 4.746 4.350 -0.000 0.000 0.274 72 E C 0.563 177.166 176.600 0.006 0.000 1.022 72 E CA -0.084 56.321 56.400 0.008 0.000 0.853 72 E CB -0.208 29.496 29.700 0.007 0.000 1.086 72 E HN 0.666 nan 8.360 nan 0.000 0.397 73 G N 2.460 111.262 108.800 0.003 0.000 2.176 73 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 73 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 73 G C 0.098 174.998 174.900 -0.000 0.000 0.979 73 G CA 0.163 45.263 45.100 0.001 0.000 0.641 73 G HN 0.493 nan 8.290 nan 0.000 0.530 74 V N 1.830 121.745 119.914 0.001 0.000 2.397 74 V HA 0.564 4.684 4.120 -0.000 0.000 0.262 74 V C 1.220 177.312 176.094 -0.003 0.000 1.047 74 V CA 0.382 62.681 62.300 -0.001 0.000 1.003 74 V CB 0.641 32.465 31.823 0.003 0.000 1.037 74 V HN 0.721 nan 8.190 nan 0.000 0.480 75 G N 3.557 112.353 108.800 -0.007 0.000 2.441 75 G HA2 0.566 4.526 3.960 -0.000 0.000 0.334 75 G HA3 0.566 4.526 3.960 -0.000 0.000 0.334 75 G C -0.406 174.486 174.900 -0.012 0.000 1.161 75 G CA -0.732 44.363 45.100 -0.008 0.000 0.935 75 G HN 0.489 nan 8.290 nan 0.000 0.488 76 V N 0.766 120.674 119.914 -0.010 0.000 2.928 76 V HA 0.358 4.478 4.120 -0.000 0.000 0.307 76 V C 1.801 177.884 176.094 -0.018 0.000 1.105 76 V CA 1.940 64.232 62.300 -0.013 0.000 1.223 76 V CB 0.722 32.540 31.823 -0.009 0.000 0.930 76 V HN 1.912 nan 8.190 nan 0.000 0.499 77 G N 3.179 111.964 108.800 -0.025 0.000 2.225 77 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.254 77 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.254 77 G C -0.152 174.727 174.900 -0.037 0.000 0.988 77 G CA 0.184 45.267 45.100 -0.029 0.000 0.625 77 G HN 0.754 nan 8.290 nan 0.000 0.527 78 D N 0.855 121.232 120.400 -0.038 0.000 2.345 78 D HA 0.503 5.143 4.640 -0.000 0.000 0.247 78 D C 0.317 176.578 176.300 -0.066 0.000 1.108 78 D CA 0.039 54.014 54.000 -0.042 0.000 0.894 78 D CB 1.112 41.893 40.800 -0.032 0.000 1.203 78 D HN 0.401 nan 8.370 nan 0.000 0.430 79 E N 1.887 122.046 120.200 -0.068 0.000 2.175 79 E HA 0.414 4.764 4.350 -0.000 0.000 0.278 79 E C -0.995 175.552 176.600 -0.089 0.000 0.969 79 E CA -0.572 55.769 56.400 -0.097 0.000 0.796 79 E CB 0.727 30.377 29.700 -0.083 0.000 1.104 79 E HN 0.359 nan 8.360 nan 0.000 0.395 80 L N 2.712 123.859 121.223 -0.127 0.000 2.304 80 L HA 0.495 4.835 4.340 -0.000 0.000 0.268 80 L C -0.362 176.463 176.870 -0.076 0.000 1.010 80 L CA -0.922 53.870 54.840 -0.080 0.000 0.813 80 L CB 1.889 43.910 42.059 -0.063 0.000 1.315 80 L HN 0.546 nan 8.230 nan 0.000 0.445 81 Q N 0.796 120.589 119.800 -0.011 0.000 2.289 81 Q HA 0.592 4.932 4.340 -0.000 0.000 0.270 81 Q C -1.629 174.406 176.000 0.059 0.000 1.038 81 Q CA -0.680 55.136 55.803 0.021 0.000 0.812 81 Q CB 3.271 32.014 28.738 0.007 0.000 1.300 81 Q HN 0.270 nan 8.270 nan 0.000 0.427 82 V N 1.204 121.179 119.914 0.101 0.000 2.444 82 V HA 0.949 5.069 4.120 -0.000 0.000 0.294 82 V C 0.151 176.274 176.094 0.048 0.000 1.022 82 V CA -0.211 62.136 62.300 0.078 0.000 0.850 82 V CB 1.409 33.307 31.823 0.124 0.000 0.992 82 V HN 0.967 nan 8.190 nan 0.000 0.426 83 G N 2.695 111.503 108.800 0.013 0.000 2.350 83 G HA2 0.249 4.209 3.960 -0.000 0.000 0.304 83 G HA3 0.249 4.209 3.960 -0.000 0.000 0.304 83 G C -0.022 174.879 174.900 0.002 0.000 1.421 83 G CA -0.082 45.023 45.100 0.008 0.000 0.934 83 G HN 0.421 nan 8.290 nan 0.000 0.632 84 V N 0.288 120.203 119.914 0.002 0.000 2.332 84 V HA -0.088 4.032 4.120 -0.000 0.000 0.248 84 V C 1.857 177.955 176.094 0.007 0.000 1.055 84 V CA 2.418 64.721 62.300 0.004 0.000 1.038 84 V CB -0.297 31.529 31.823 0.006 0.000 0.651 84 V HN 0.698 nan 8.190 nan 0.000 0.450 85 D N 0.493 120.898 120.400 0.008 0.000 2.352 85 D HA 0.263 4.903 4.640 -0.000 0.000 0.236 85 D C 0.683 176.987 176.300 0.008 0.000 1.148 85 D CA 0.425 54.429 54.000 0.007 0.000 0.844 85 D CB 0.021 40.826 40.800 0.007 0.000 0.933 85 D HN 0.460 nan 8.370 nan 0.000 0.507 86 A N 0.946 123.772 122.820 0.009 0.000 2.477 86 A HA 0.072 4.392 4.320 -0.000 0.000 0.246 86 A C 0.705 178.293 177.584 0.006 0.000 1.078 86 A CA -0.263 51.779 52.037 0.009 0.000 0.770 86 A CB 0.596 19.603 19.000 0.011 0.000 1.011 86 A HN 0.144 nan 8.150 nan 0.000 0.494 87 E N 1.075 121.277 120.200 0.004 0.000 2.438 87 E HA 0.072 4.422 4.350 -0.000 0.000 0.261 87 E C -0.426 176.177 176.600 0.004 0.000 1.103 87 E CA 0.049 56.450 56.400 0.002 0.000 0.959 87 E CB 0.242 29.941 29.700 -0.002 0.000 0.958 87 E HN 0.566 nan 8.360 nan 0.000 0.447 88 I N 3.082 123.654 120.570 0.003 0.000 2.781 88 I HA 0.226 4.396 4.170 -0.000 0.000 0.303 88 I C -0.048 176.072 176.117 0.006 0.000 1.161 88 I CA -0.198 61.106 61.300 0.006 0.000 1.341 88 I CB -0.200 37.803 38.000 0.004 0.000 1.585 88 I HN 0.301 nan 8.210 nan 0.000 0.567 89 A N 3.355 126.179 122.820 0.006 0.000 2.386 89 A HA 0.826 5.146 4.320 -0.000 0.000 0.308 89 A C -2.699 174.891 177.584 0.010 0.000 1.128 89 A CA -1.824 50.217 52.037 0.006 0.000 0.789 89 A CB 0.937 19.938 19.000 0.001 0.000 1.325 89 A HN 0.074 nan 8.150 nan 0.000 0.437 90 P HA 0.311 nan 4.420 nan 0.000 0.264 90 P C 0.987 178.297 177.300 0.016 0.000 1.193 90 P CA 2.091 65.200 63.100 0.015 0.000 0.763 90 P CB 0.739 32.446 31.700 0.012 0.000 0.810 91 G N 2.245 111.061 108.800 0.026 0.000 2.279 91 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.223 91 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.223 91 G C 0.364 175.290 174.900 0.042 0.000 1.015 91 G CA -0.370 44.749 45.100 0.033 0.000 0.621 91 G HN 0.532 nan 8.290 nan 0.000 0.506 92 N N 1.002 119.720 118.700 0.031 0.000 2.444 92 N HA 0.556 5.296 4.740 -0.000 0.000 0.255 92 N C -0.225 175.306 175.510 0.034 0.000 1.255 92 N CA 0.845 53.915 53.050 0.032 0.000 0.933 92 N CB 0.861 39.358 38.487 0.018 0.000 1.143 92 N HN 0.189 nan 8.380 nan 0.000 0.453 93 T N 1.691 116.260 114.554 0.024 0.000 2.809 93 T HA 0.664 5.014 4.350 -0.000 0.000 0.284 93 T C -0.725 173.933 174.700 -0.069 0.000 0.992 93 T CA -0.672 61.407 62.100 -0.036 0.000 0.957 93 T CB -0.006 68.821 68.868 -0.069 0.000 0.942 93 T HN 0.434 nan 8.240 nan 0.000 0.439 94 L N 1.293 122.469 121.223 -0.078 0.000 2.545 94 L HA 0.722 5.061 4.340 -0.000 0.000 0.258 94 L C -2.988 173.853 176.870 -0.049 0.000 0.942 94 L CA -2.677 52.129 54.840 -0.057 0.000 0.855 94 L CB 1.878 43.928 42.059 -0.015 0.000 1.374 94 L HN 0.251 nan 8.230 nan 0.000 0.411 95 P HA -0.051 nan 4.420 nan 0.000 0.266 95 P C 0.891 178.194 177.300 0.005 0.000 1.180 95 P CA 0.089 63.175 63.100 -0.023 0.000 0.765 95 P CB 0.944 32.637 31.700 -0.012 0.000 0.806 96 L N 1.385 122.604 121.223 -0.006 0.000 2.447 96 L HA -0.216 4.124 4.340 -0.000 0.000 0.225 96 L C 2.459 179.348 176.870 0.032 0.000 1.148 96 L CA 1.534 56.366 54.840 -0.013 0.000 0.808 96 L CB -0.755 41.253 42.059 -0.085 0.000 0.928 96 L HN 0.443 nan 8.230 nan 0.000 0.448 97 A N -0.191 122.680 122.820 0.083 0.000 1.872 97 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 97 A C 2.075 179.850 177.584 0.317 0.000 1.187 97 A CA 0.952 53.156 52.037 0.279 0.000 0.614 97 A CB -0.178 18.899 19.000 0.129 0.000 0.826 97 A HN 0.303 nan 8.150 nan 0.000 0.442 98 E N 0.209 120.491 120.200 0.137 0.000 2.478 98 E HA -0.007 4.343 4.350 -0.000 0.000 0.198 98 E C 0.228 176.867 176.600 0.066 0.000 1.046 98 E CA 0.166 56.608 56.400 0.071 0.000 0.870 98 E CB -0.235 29.488 29.700 0.038 0.000 0.818 98 E HN 0.460 nan 8.360 nan 0.000 0.527 99 I N 3.847 124.492 120.570 0.125 0.000 2.474 99 I HA 0.113 4.283 4.170 -0.000 0.000 0.287 99 I C -1.992 174.186 176.117 0.102 0.000 1.048 99 I CA -2.294 59.072 61.300 0.109 0.000 1.383 99 I CB 0.334 38.410 38.000 0.125 0.000 1.412 99 I HN -0.216 nan 8.210 nan 0.000 0.531 100 P HA 0.202 nan 4.420 nan 0.000 0.277 100 P C -0.686 176.637 177.300 0.039 0.000 1.240 100 P CA -0.540 62.548 63.100 -0.020 0.000 0.798 100 P CB 0.826 32.514 31.700 -0.021 0.000 0.979 101 E N 0.400 120.607 120.200 0.011 0.000 2.373 101 E HA 0.345 4.695 4.350 -0.000 0.000 0.267 101 E C 0.946 177.572 176.600 0.042 0.000 1.032 101 E CA -0.016 56.431 56.400 0.078 0.000 0.889 101 E CB -0.125 29.618 29.700 0.072 0.000 0.984 101 E HN 0.805 nan 8.360 nan 0.000 0.425 102 G N 1.419 110.248 108.800 0.048 0.000 2.141 102 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 102 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 102 G C -0.058 174.859 174.900 0.027 0.000 0.984 102 G CA -0.106 45.012 45.100 0.030 0.000 0.660 102 G HN 0.366 nan 8.290 nan 0.000 0.525 103 V N 1.231 121.167 119.914 0.036 0.000 2.398 103 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 103 V C -1.851 174.264 176.094 0.034 0.000 1.026 103 V CA -1.854 60.465 62.300 0.032 0.000 0.868 103 V CB 1.914 33.758 31.823 0.034 0.000 0.982 103 V HN 0.076 nan 8.190 nan 0.000 0.443 104 P HA 0.223 nan 4.420 nan 0.000 0.267 104 P C -0.808 176.514 177.300 0.036 0.000 1.209 104 P CA 0.313 63.431 63.100 0.029 0.000 0.763 104 P CB 0.683 32.397 31.700 0.024 0.000 0.816 105 V N 3.602 123.542 119.914 0.043 0.000 3.040 105 V HA 0.621 4.741 4.120 -0.000 0.000 0.312 105 V C 0.162 176.294 176.094 0.064 0.000 1.115 105 V CA -0.445 61.887 62.300 0.054 0.000 0.998 105 V CB 2.195 34.053 31.823 0.058 0.000 1.042 105 V HN 0.811 nan 8.190 nan 0.000 0.433 106 C N 0.875 120.220 119.300 0.074 0.000 3.154 106 C HA 0.773 5.233 4.460 -0.000 0.000 0.312 106 C C 0.362 175.414 174.990 0.103 0.000 1.349 106 C CA -0.893 58.173 59.018 0.079 0.000 1.518 106 C CB 1.316 29.090 27.740 0.056 0.000 1.934 106 C HN 0.983 nan 8.230 nan 0.000 0.462 107 N N -0.174 118.572 118.700 0.078 0.000 2.740 107 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 107 N C -0.416 175.182 175.510 0.147 0.000 1.062 107 N CA 0.761 53.840 53.050 0.047 0.000 0.704 107 N CB -0.949 37.541 38.487 0.005 0.000 0.968 107 N HN 0.810 nan 8.380 nan 0.000 0.547 108 V N 0.869 120.871 119.914 0.148 0.000 2.555 108 V HA 0.086 4.206 4.120 -0.000 0.000 0.286 108 V C 1.192 177.352 176.094 0.110 0.000 1.044 108 V CA -0.196 62.218 62.300 0.191 0.000 1.026 108 V CB 1.052 33.036 31.823 0.268 0.000 0.981 108 V HN 0.191 nan 8.190 nan 0.000 0.480 109 E N 2.367 122.640 120.200 0.120 0.000 2.390 109 E HA 0.128 4.478 4.350 -0.000 0.000 0.261 109 E C 0.873 177.514 176.600 0.068 0.000 1.076 109 E CA 0.005 56.425 56.400 0.033 0.000 0.905 109 E CB 1.050 30.796 29.700 0.076 0.000 0.984 109 E HN 0.683 nan 8.360 nan 0.000 0.427 110 S N 1.299 116.980 115.700 -0.031 0.000 2.341 110 S HA -0.053 4.417 4.470 -0.000 0.000 0.216 110 S C 0.668 175.351 174.600 0.139 0.000 1.034 110 S CA 0.799 59.103 58.200 0.174 0.000 0.964 110 S CB 0.169 63.390 63.200 0.034 0.000 0.882 110 S HN 0.544 nan 8.310 nan 0.000 0.469 111 S N 2.308 118.043 115.700 0.060 0.000 2.500 111 S HA 0.612 5.082 4.470 -0.000 0.000 0.301 111 S C -3.076 171.543 174.600 0.031 0.000 1.092 111 S CA -1.676 56.551 58.200 0.046 0.000 1.030 111 S CB 1.696 64.915 63.200 0.032 0.000 1.031 111 S HN 0.288 nan 8.310 nan 0.000 0.483 112 P HA 0.078 nan 4.420 nan 0.000 0.261 112 P C 1.109 178.418 177.300 0.015 0.000 1.158 112 P CA 1.768 64.879 63.100 0.019 0.000 0.758 112 P CB -0.127 31.580 31.700 0.011 0.000 0.763 113 G N 3.638 112.450 108.800 0.020 0.000 2.179 113 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 113 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 113 G C 0.585 175.496 174.900 0.018 0.000 0.977 113 G CA 0.570 45.681 45.100 0.019 0.000 0.641 113 G HN 0.601 nan 8.290 nan 0.000 0.533 114 D N -0.296 120.112 120.400 0.013 0.000 2.371 114 D HA 0.347 4.987 4.640 -0.000 0.000 0.221 114 D C 2.036 178.325 176.300 -0.019 0.000 0.986 114 D CA 1.506 55.499 54.000 -0.012 0.000 0.899 114 D CB -0.517 40.262 40.800 -0.034 0.000 0.902 114 D HN 1.658 nan 8.370 nan 0.000 0.530 115 G N -1.100 107.719 108.800 0.032 0.000 2.241 115 G HA2 0.023 3.983 3.960 -0.000 0.000 0.244 115 G HA3 0.023 3.983 3.960 -0.000 0.000 0.244 115 G C 0.702 175.526 174.900 -0.127 0.000 0.998 115 G CA -0.028 45.077 45.100 0.009 0.000 0.621 115 G HN 1.426 nan 8.290 nan 0.000 0.519 116 G N -1.266 107.475 108.800 -0.098 0.000 2.634 116 G HA2 0.518 4.478 3.960 -0.000 0.000 0.568 116 G HA3 0.518 4.478 3.960 -0.000 0.000 0.568 116 G C -0.189 174.555 174.900 -0.260 0.000 1.495 116 G CA 0.580 45.569 45.100 -0.184 0.000 0.903 116 G HN 0.602 nan 8.290 nan 0.000 0.646 117 K N 0.557 120.724 120.400 -0.389 0.000 2.585 117 K HA 0.309 4.629 4.320 -0.000 0.000 0.198 117 K C 0.623 176.816 176.600 -0.678 0.000 1.403 117 K CA 0.600 56.479 56.287 -0.681 0.000 1.021 117 K CB 0.262 32.039 32.500 -1.206 0.000 1.558 117 K HN 0.446 nan 8.250 nan 0.000 0.524 118 F N 1.520 121.471 119.950 0.003 0.000 2.408 118 F HA 0.544 5.071 4.527 -0.000 0.000 0.325 118 F C 0.612 176.415 175.800 0.004 0.000 1.082 118 F CA -1.029 56.973 58.000 0.003 0.000 1.032 118 F CB 0.744 39.749 39.000 0.008 0.000 1.259 118 F HN 0.090 nan 8.300 nan 0.000 0.503 119 A N 1.985 124.928 122.820 0.206 0.000 1.867 119 A HA -0.207 4.113 4.320 -0.000 0.000 0.248 119 A C 0.693 178.311 177.584 0.057 0.000 1.313 119 A CA 0.612 52.715 52.037 0.109 0.000 0.732 119 A CB -0.983 18.080 19.000 0.105 0.000 1.196 119 A HN 0.864 nan 8.150 nan 0.000 0.275 120 R N 0.169 120.686 120.500 0.027 0.000 2.544 120 R HA 0.397 4.737 4.340 -0.000 0.000 0.303 120 R C 0.806 177.099 176.300 -0.011 0.000 0.939 120 R CA 0.419 56.514 56.100 -0.009 0.000 1.102 120 R CB 0.300 30.574 30.300 -0.044 0.000 1.440 120 R HN 1.190 nan 8.270 nan 0.000 0.532 121 A N 1.681 124.503 122.820 0.004 0.000 2.346 121 A HA 0.367 4.687 4.320 -0.000 0.000 0.252 121 A C 0.351 177.936 177.584 0.002 0.000 1.089 121 A CA -0.134 51.904 52.037 0.001 0.000 0.797 121 A CB 0.403 19.411 19.000 0.014 0.000 1.047 121 A HN 0.169 nan 8.150 nan 0.000 0.494 122 S N -0.047 115.652 115.700 -0.002 0.000 2.558 122 S HA 0.327 4.797 4.470 -0.000 0.000 0.293 122 S C 1.495 176.098 174.600 0.004 0.000 1.292 122 S CA 0.894 59.093 58.200 -0.001 0.000 1.063 122 S CB 0.120 63.318 63.200 -0.002 0.000 0.831 122 S HN 2.150 nan 8.310 nan 0.000 0.499 123 G N 1.204 110.006 108.800 0.004 0.000 2.352 123 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.295 123 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.295 123 G C 0.344 175.251 174.900 0.011 0.000 0.991 123 G CA 0.750 45.854 45.100 0.006 0.000 0.796 123 G HN 1.206 nan 8.290 nan 0.000 0.511 124 V N -2.637 117.286 119.914 0.015 0.000 3.463 124 V HA 0.956 5.076 4.120 -0.000 0.000 0.302 124 V C -0.093 176.016 176.094 0.026 0.000 1.097 124 V CA -0.516 61.797 62.300 0.021 0.000 1.003 124 V CB 1.936 33.775 31.823 0.027 0.000 1.229 124 V HN 1.294 nan 8.190 nan 0.000 0.444 125 N N -0.761 117.957 118.700 0.030 0.000 2.815 125 N HA 0.689 5.429 4.740 -0.000 0.000 0.253 125 N C -1.014 174.518 175.510 0.037 0.000 1.202 125 N CA -0.022 53.049 53.050 0.034 0.000 0.925 125 N CB 1.401 39.904 38.487 0.027 0.000 1.622 125 N HN 1.230 nan 8.380 nan 0.000 0.497 126 A N 0.372 123.218 122.820 0.044 0.000 2.281 126 A HA 0.746 5.066 4.320 -0.000 0.000 0.329 126 A C -0.737 176.865 177.584 0.030 0.000 1.122 126 A CA -0.395 51.666 52.037 0.040 0.000 0.850 126 A CB 1.216 20.253 19.000 0.061 0.000 1.207 126 A HN 0.700 nan 8.150 nan 0.000 0.495 127 Q N 0.560 120.372 119.800 0.019 0.000 2.347 127 Q HA 0.470 4.810 4.340 -0.000 0.000 0.265 127 Q C -1.621 174.389 176.000 0.017 0.000 1.024 127 Q CA -0.413 55.402 55.803 0.019 0.000 0.731 127 Q CB 1.213 29.958 28.738 0.012 0.000 1.245 127 Q HN 0.640 nan 8.270 nan 0.000 0.472 128 L N 5.723 126.964 121.223 0.029 0.000 2.485 128 L HA 0.197 4.537 4.340 -0.000 0.000 0.279 128 L C -0.458 176.438 176.870 0.043 0.000 1.124 128 L CA 0.783 55.642 54.840 0.032 0.000 0.888 128 L CB -0.151 41.941 42.059 0.055 0.000 1.217 128 L HN 0.945 nan 8.230 nan 0.000 0.464 129 L N 2.452 123.691 121.223 0.026 0.000 2.208 129 L HA 0.177 4.517 4.340 -0.000 0.000 0.196 129 L C 0.671 177.576 176.870 0.057 0.000 1.130 129 L CA 0.357 55.217 54.840 0.034 0.000 0.791 129 L CB -0.359 41.708 42.059 0.013 0.000 0.969 129 L HN 0.486 nan 8.230 nan 0.000 0.468 130 T N -1.177 113.400 114.554 0.037 0.000 2.867 130 T HA 0.400 4.750 4.350 -0.000 0.000 0.282 130 T C -0.820 173.913 174.700 0.054 0.000 1.000 130 T CA -0.350 61.783 62.100 0.056 0.000 1.042 130 T CB 1.856 70.739 68.868 0.025 0.000 0.973 130 T HN 0.070 nan 8.240 nan 0.000 0.465 131 H N 0.416 119.487 119.070 0.001 0.000 2.810 131 H HA 0.761 5.317 4.556 -0.000 0.000 0.316 131 H C -0.212 175.116 175.328 0.001 0.000 1.426 131 H CA -0.116 55.933 56.048 0.002 0.000 1.413 131 H CB 1.422 31.186 29.762 0.002 0.000 1.874 131 H HN 0.661 nan 8.280 nan 0.000 0.737 132 D N -1.473 119.011 120.400 0.140 0.000 2.995 132 D HA 0.017 4.657 4.640 -0.000 0.000 0.303 132 D C -0.185 176.154 176.300 0.064 0.000 1.226 132 D CA -0.474 53.571 54.000 0.075 0.000 0.727 132 D CB 0.702 41.519 40.800 0.029 0.000 1.263 132 D HN 0.585 nan 8.370 nan 0.000 0.442 133 R N 0.081 120.606 120.500 0.041 0.000 2.300 133 R HA 0.247 4.587 4.340 -0.000 0.000 0.199 133 R C 1.166 177.476 176.300 0.016 0.000 0.920 133 R CA 0.308 56.428 56.100 0.033 0.000 1.046 133 R CB 0.408 30.724 30.300 0.026 0.000 0.984 133 R HN 0.252 nan 8.270 nan 0.000 0.493 134 N N -0.433 118.272 118.700 0.009 0.000 2.672 134 N HA 0.028 4.768 4.740 -0.000 0.000 0.229 134 N C -0.120 175.382 175.510 -0.012 0.000 1.043 134 N CA 0.361 53.410 53.050 -0.000 0.000 0.932 134 N CB 0.739 39.227 38.487 0.002 0.000 1.500 134 N HN -0.098 nan 8.380 nan 0.000 0.445 135 V N 0.907 120.810 119.914 -0.018 0.000 2.628 135 V HA 0.777 4.897 4.120 -0.000 0.000 0.306 135 V C -1.371 174.683 176.094 -0.067 0.000 1.045 135 V CA -0.720 61.559 62.300 -0.034 0.000 0.905 135 V CB 1.547 33.356 31.823 -0.023 0.000 0.997 135 V HN 0.244 nan 8.190 nan 0.000 0.436 136 A N 6.060 128.826 122.820 -0.091 0.000 2.277 136 A HA 0.686 5.006 4.320 -0.000 0.000 0.318 136 A C -0.678 176.849 177.584 -0.095 0.000 1.339 136 A CA -0.444 51.502 52.037 -0.152 0.000 0.875 136 A CB 0.948 19.831 19.000 -0.195 0.000 1.158 136 A HN 0.928 nan 8.150 nan 0.000 0.514 137 V N 4.094 123.964 119.914 -0.073 0.000 2.387 137 V HA 0.209 4.329 4.120 -0.000 0.000 0.260 137 V C 0.069 176.137 176.094 -0.043 0.000 1.054 137 V CA 0.001 62.273 62.300 -0.048 0.000 0.967 137 V CB 0.657 32.464 31.823 -0.027 0.000 1.036 137 V HN 0.571 nan 8.190 nan 0.000 0.481 138 V N 5.449 125.332 119.914 -0.051 0.000 2.513 138 V HA 0.429 4.549 4.120 -0.000 0.000 0.299 138 V C 0.133 176.194 176.094 -0.055 0.000 1.035 138 V CA -0.998 61.277 62.300 -0.042 0.000 0.889 138 V CB 1.910 33.711 31.823 -0.037 0.000 0.988 138 V HN 0.800 nan 8.190 nan 0.000 0.440 139 K N 4.913 125.291 120.400 -0.035 0.000 2.253 139 K HA 0.577 4.897 4.320 -0.000 0.000 0.277 139 K C -0.791 175.786 176.600 -0.038 0.000 1.053 139 K CA -0.486 55.778 56.287 -0.039 0.000 0.892 139 K CB 0.792 33.280 32.500 -0.020 0.000 1.102 139 K HN 0.592 nan 8.250 nan 0.000 0.469 140 L N 5.524 126.707 121.223 -0.066 0.000 2.488 140 L HA 0.300 4.640 4.340 -0.000 0.000 0.249 140 L C -1.062 175.797 176.870 -0.017 0.000 1.151 140 L CA -1.936 52.874 54.840 -0.051 0.000 0.806 140 L CB 0.391 42.376 42.059 -0.123 0.000 1.261 140 L HN 0.588 nan 8.230 nan 0.000 0.484 141 P HA -0.188 nan 4.420 nan 0.000 0.216 141 P C 1.568 178.873 177.300 0.008 0.000 1.150 141 P CA 1.713 64.822 63.100 0.015 0.000 0.837 141 P CB 0.045 31.764 31.700 0.032 0.000 0.786 142 S N -0.592 115.110 115.700 0.003 0.000 2.400 142 S HA -0.001 4.469 4.470 -0.000 0.000 0.232 142 S C 1.741 176.337 174.600 -0.006 0.000 1.025 142 S CA 1.768 59.969 58.200 0.001 0.000 0.993 142 S CB -1.351 61.848 63.200 -0.003 0.000 0.808 142 S HN 0.373 nan 8.310 nan 0.000 0.478 143 G N 0.406 109.196 108.800 -0.016 0.000 2.183 143 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.168 143 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.168 143 G C -0.254 174.630 174.900 -0.027 0.000 1.008 143 G CA 0.081 45.172 45.100 -0.016 0.000 0.677 143 G HN 0.806 nan 8.290 nan 0.000 0.498 144 E N 1.175 121.350 120.200 -0.043 0.000 2.283 144 E HA 0.538 4.888 4.350 -0.000 0.000 0.278 144 E C 0.661 177.219 176.600 -0.070 0.000 1.027 144 E CA -0.865 55.502 56.400 -0.056 0.000 0.843 144 E CB 0.307 29.964 29.700 -0.072 0.000 1.062 144 E HN 0.093 nan 8.360 nan 0.000 0.401 145 M N 3.987 123.552 119.600 -0.058 0.000 2.156 145 M HA 0.184 4.664 4.480 -0.000 0.000 0.345 145 M C -0.307 175.944 176.300 -0.081 0.000 1.398 145 M CA -0.176 55.089 55.300 -0.058 0.000 1.148 145 M CB 0.056 32.632 32.600 -0.039 0.000 1.663 145 M HN 0.309 nan 8.290 nan 0.000 0.464 146 K N 3.555 123.891 120.400 -0.107 0.000 2.182 146 K HA 0.447 4.767 4.320 -0.000 0.000 0.262 146 K C -0.755 175.788 176.600 -0.095 0.000 0.957 146 K CA -0.328 55.877 56.287 -0.137 0.000 0.842 146 K CB 1.210 33.561 32.500 -0.248 0.000 1.099 146 K HN 0.503 nan 8.250 nan 0.000 0.438 147 R N 4.255 124.710 120.500 -0.075 0.000 2.229 147 R HA 0.475 4.815 4.340 -0.000 0.000 0.328 147 R C -0.610 175.668 176.300 -0.037 0.000 1.009 147 R CA -0.519 55.551 56.100 -0.049 0.000 0.864 147 R CB 0.619 30.898 30.300 -0.035 0.000 1.085 147 R HN 0.476 nan 8.270 nan 0.000 0.453 148 L N 1.081 122.284 121.223 -0.032 0.000 2.354 148 L HA 0.328 4.668 4.340 -0.000 0.000 0.264 148 L C -0.197 176.664 176.870 -0.016 0.000 1.008 148 L CA -1.067 53.769 54.840 -0.007 0.000 0.819 148 L CB 2.160 44.227 42.059 0.013 0.000 1.339 148 L HN 0.529 nan 8.230 nan 0.000 0.420 149 D N 3.987 124.388 120.400 0.002 0.000 2.363 149 D HA 0.042 4.682 4.640 -0.000 0.000 0.263 149 D C -1.510 174.778 176.300 -0.019 0.000 1.258 149 D CA -1.281 52.715 54.000 -0.006 0.000 0.907 149 D CB 1.496 42.300 40.800 0.007 0.000 1.107 149 D HN 0.280 nan 8.370 nan 0.000 0.495 150 P HA -0.228 nan 4.420 nan 0.000 0.219 150 P C 0.954 178.234 177.300 -0.034 0.000 1.145 150 P CA 0.990 64.048 63.100 -0.071 0.000 0.813 150 P CB 0.384 32.039 31.700 -0.074 0.000 0.771 151 Q N -1.137 118.655 119.800 -0.014 0.000 2.415 151 Q HA 0.059 4.399 4.340 -0.000 0.000 0.206 151 Q C -0.013 175.984 176.000 -0.005 0.000 0.946 151 Q CA 0.028 55.827 55.803 -0.006 0.000 0.951 151 Q CB -1.078 27.659 28.738 -0.001 0.000 1.026 151 Q HN 0.170 nan 8.270 nan 0.000 0.510 152 C N 1.993 121.292 119.300 -0.001 0.000 2.464 152 C HA 0.343 4.803 4.460 -0.000 0.000 0.370 152 C C 0.418 175.405 174.990 -0.005 0.000 1.267 152 C CA -0.707 58.319 59.018 0.013 0.000 1.781 152 C CB -0.464 27.302 27.740 0.044 0.000 2.431 152 C HN 0.427 nan 8.230 nan 0.000 0.556 153 R N 2.217 122.694 120.500 -0.038 0.000 2.738 153 R HA 0.545 4.885 4.340 -0.000 0.000 0.268 153 R C 0.157 176.381 176.300 -0.128 0.000 1.062 153 R CA 0.130 56.150 56.100 -0.133 0.000 1.158 153 R CB 0.498 30.643 30.300 -0.259 0.000 1.046 153 R HN 0.855 nan 8.270 nan 0.000 0.493 154 A N 0.615 123.331 122.820 -0.173 0.000 2.557 154 A HA 0.553 4.873 4.320 -0.000 0.000 0.292 154 A C -1.225 176.352 177.584 -0.010 0.000 1.139 154 A CA -0.698 51.334 52.037 -0.009 0.000 0.665 154 A CB 1.960 20.993 19.000 0.055 0.000 1.285 154 A HN 0.531 nan 8.150 nan 0.000 0.433 155 T N 1.285 115.906 114.554 0.110 0.000 2.812 155 T HA 0.538 4.888 4.350 -0.000 0.000 0.282 155 T C -0.149 174.592 174.700 0.068 0.000 0.990 155 T CA -0.093 62.068 62.100 0.101 0.000 0.960 155 T CB 0.643 69.605 68.868 0.158 0.000 0.948 155 T HN 0.465 nan 8.240 nan 0.000 0.438 156 I N 3.051 123.650 120.570 0.048 0.000 2.588 156 I HA 0.477 4.647 4.170 -0.000 0.000 0.283 156 I C 1.210 177.349 176.117 0.037 0.000 1.119 156 I CA 0.738 62.061 61.300 0.039 0.000 1.419 156 I CB 0.154 38.171 38.000 0.029 0.000 1.394 156 I HN 0.977 nan 8.210 nan 0.000 0.562 157 G N 4.434 113.254 108.800 0.034 0.000 2.498 157 G HA2 0.032 3.992 3.960 -0.000 0.000 0.651 157 G HA3 0.032 3.992 3.960 -0.000 0.000 0.651 157 G C -0.818 174.101 174.900 0.031 0.000 1.284 157 G CA -0.484 44.633 45.100 0.029 0.000 0.950 157 G HN 0.884 nan 8.290 nan 0.000 0.511 158 V N -2.263 117.666 119.914 0.025 0.000 3.093 158 V HA 0.882 5.002 4.120 -0.000 0.000 0.320 158 V C 0.936 177.042 176.094 0.021 0.000 1.093 158 V CA -0.807 61.507 62.300 0.024 0.000 1.016 158 V CB 1.580 33.414 31.823 0.019 0.000 1.096 158 V HN 1.429 nan 8.190 nan 0.000 0.452 159 V N 2.446 122.371 119.914 0.019 0.000 2.637 159 V HA 0.469 4.589 4.120 -0.000 0.000 0.296 159 V C 1.435 177.533 176.094 0.008 0.000 1.046 159 V CA 0.856 63.164 62.300 0.012 0.000 1.066 159 V CB 0.446 32.273 31.823 0.008 0.000 0.968 159 V HN 1.302 nan 8.190 nan 0.000 0.483 160 G N 2.788 111.592 108.800 0.006 0.000 2.590 160 G HA2 0.424 4.384 3.960 -0.000 0.000 0.276 160 G HA3 0.424 4.384 3.960 -0.000 0.000 0.276 160 G C 0.999 175.900 174.900 0.002 0.000 1.337 160 G CA 0.083 45.185 45.100 0.004 0.000 1.030 160 G HN 1.941 nan 8.290 nan 0.000 0.534 161 G N -1.998 106.803 108.800 0.002 0.000 2.221 161 G HA2 0.169 4.129 3.960 -0.000 0.000 0.265 161 G HA3 0.169 4.129 3.960 -0.000 0.000 0.265 161 G C 0.851 175.748 174.900 -0.005 0.000 1.041 161 G CA 0.658 45.758 45.100 0.000 0.000 0.807 161 G HN 1.612 nan 8.290 nan 0.000 0.502 162 G N -0.826 107.972 108.800 -0.004 0.000 2.647 162 G HA2 0.510 4.470 3.960 -0.000 0.000 0.234 162 G HA3 0.510 4.470 3.960 -0.000 0.000 0.234 162 G C 1.465 176.358 174.900 -0.012 0.000 1.252 162 G CA 0.971 46.068 45.100 -0.005 0.000 0.846 162 G HN 1.967 nan 8.290 nan 0.000 0.589 163 G N 0.015 108.808 108.800 -0.012 0.000 2.395 163 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.292 163 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.292 163 G C 1.058 175.938 174.900 -0.033 0.000 0.953 163 G CA 0.868 45.956 45.100 -0.019 0.000 1.207 163 G HN 0.914 nan 8.290 nan 0.000 0.503 164 R N -1.015 119.463 120.500 -0.037 0.000 2.189 164 R HA 0.036 4.376 4.340 -0.000 0.000 0.203 164 R C 2.294 178.542 176.300 -0.087 0.000 1.012 164 R CA 1.269 57.332 56.100 -0.063 0.000 1.015 164 R CB -0.031 30.239 30.300 -0.052 0.000 0.938 164 R HN 0.334 nan 8.270 nan 0.000 0.472 165 T N 1.416 115.939 114.554 -0.052 0.000 2.995 165 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 165 T C 0.786 175.457 174.700 -0.048 0.000 1.091 165 T CA 1.076 63.151 62.100 -0.043 0.000 1.128 165 T CB -0.125 68.741 68.868 -0.003 0.000 0.891 165 T HN 0.316 nan 8.240 nan 0.000 0.492 166 D N 1.177 121.550 120.400 -0.045 0.000 2.182 166 D HA -0.045 4.595 4.640 -0.000 0.000 0.201 166 D C 1.075 177.345 176.300 -0.050 0.000 0.986 166 D CA 1.089 55.067 54.000 -0.037 0.000 0.847 166 D CB 0.072 40.854 40.800 -0.031 0.000 0.942 166 D HN 0.377 nan 8.370 nan 0.000 0.467 167 K N 1.579 121.926 120.400 -0.087 0.000 2.156 167 K HA 0.250 4.570 4.320 -0.000 0.000 0.271 167 K C -2.492 174.025 176.600 -0.138 0.000 0.995 167 K CA -1.567 54.661 56.287 -0.099 0.000 0.890 167 K CB 1.702 34.133 32.500 -0.115 0.000 1.073 167 K HN -0.150 nan 8.250 nan 0.000 0.454 168 P HA 0.099 nan 4.420 nan 0.000 0.284 168 P C 0.059 177.344 177.300 -0.025 0.000 1.253 168 P CA -0.322 62.768 63.100 -0.016 0.000 0.800 168 P CB 0.557 32.285 31.700 0.046 0.000 0.961 169 F N 1.556 121.511 119.950 0.009 0.000 2.287 169 F HA -0.250 4.277 4.527 -0.000 0.000 0.301 169 F C 2.196 178.006 175.800 0.017 0.000 1.069 169 F CA 1.262 59.265 58.000 0.006 0.000 1.372 169 F CB -0.713 38.283 39.000 -0.006 0.000 1.056 169 F HN 0.099 nan 8.300 nan 0.000 0.523 170 V N -1.719 118.308 119.914 0.189 0.000 0.438 170 V HA -0.424 3.696 4.120 -0.000 0.000 0.089 170 V C 0.229 176.396 176.094 0.123 0.000 2.664 170 V CA 2.305 64.677 62.300 0.120 0.000 3.764 170 V CB -1.769 30.100 31.823 0.076 0.000 1.054 170 V HN 0.555 nan 8.190 nan 0.000 1.093 171 K N -1.219 119.271 120.400 0.149 0.000 2.523 171 K HA 0.893 5.213 4.320 -0.000 0.000 0.257 171 K C 0.588 177.260 176.600 0.121 0.000 0.932 171 K CA -0.194 56.164 56.287 0.119 0.000 0.812 171 K CB 2.310 34.865 32.500 0.092 0.000 1.326 171 K HN 0.347 nan 8.250 nan 0.000 0.433 172 A N 2.692 125.586 122.820 0.122 0.000 1.894 172 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 172 A C 2.068 179.704 177.584 0.088 0.000 1.237 172 A CA 2.761 54.906 52.037 0.179 0.000 0.660 172 A CB -1.893 17.245 19.000 0.231 0.000 0.835 172 A HN 1.054 nan 8.150 nan 0.000 0.461 173 G N 0.024 108.854 108.800 0.049 0.000 2.766 173 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.222 173 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.222 173 G C 1.310 176.180 174.900 -0.050 0.000 1.225 173 G CA 1.728 46.794 45.100 -0.055 0.000 0.784 173 G HN 0.603 nan 8.290 nan 0.000 0.631 174 N N 0.613 119.390 118.700 0.128 0.000 2.060 174 N HA -0.111 4.629 4.740 -0.000 0.000 0.195 174 N C 2.039 177.616 175.510 0.111 0.000 1.028 174 N CA 1.288 54.483 53.050 0.242 0.000 0.861 174 N CB -0.298 38.364 38.487 0.292 0.000 1.029 174 N HN 0.229 nan 8.380 nan 0.000 0.428 175 K N 0.359 120.666 120.400 -0.157 0.000 2.057 175 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 175 K C 1.956 178.042 176.600 -0.857 0.000 1.049 175 K CA 1.096 56.947 56.287 -0.726 0.000 0.931 175 K CB -0.458 31.474 32.500 -0.947 0.000 0.714 175 K HN 0.444 nan 8.250 nan 0.000 0.440 176 H N 0.049 118.639 119.070 -0.801 0.000 2.319 176 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 176 H C 2.002 177.104 175.328 -0.377 0.000 1.092 176 H CA 2.196 57.875 56.048 -0.616 0.000 1.302 176 H CB 0.046 29.612 29.762 -0.326 0.000 1.373 176 H HN 0.297 nan 8.280 nan 0.000 0.497 177 H N 0.240 119.276 119.070 -0.058 0.000 2.353 177 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 177 H C 2.336 177.604 175.328 -0.100 0.000 1.090 177 H CA 1.499 57.522 56.048 -0.042 0.000 1.327 177 H CB -0.228 29.571 29.762 0.061 0.000 1.383 177 H HN 0.442 nan 8.280 nan 0.000 0.508 178 K N 0.353 120.761 120.400 0.015 0.000 2.002 178 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 178 K C 2.224 178.766 176.600 -0.096 0.000 1.048 178 K CA 1.283 57.572 56.287 0.003 0.000 0.930 178 K CB -0.001 32.540 32.500 0.069 0.000 0.714 178 K HN -0.046 nan 8.250 nan 0.000 0.438 179 M N 1.896 121.333 119.600 -0.272 0.000 2.110 179 M HA -0.221 4.259 4.480 -0.000 0.000 0.257 179 M C 2.048 178.261 176.300 -0.144 0.000 1.071 179 M CA 1.881 57.024 55.300 -0.261 0.000 1.096 179 M CB -0.436 31.896 32.600 -0.447 0.000 1.300 179 M HN 0.117 nan 8.290 nan 0.000 0.411 180 K N -0.781 119.499 120.400 -0.201 0.000 2.304 180 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 180 K C 1.108 177.689 176.600 -0.032 0.000 1.044 180 K CA 1.499 57.706 56.287 -0.133 0.000 0.932 180 K CB -0.175 32.210 32.500 -0.192 0.000 0.735 180 K HN 0.437 nan 8.250 nan 0.000 0.468 181 A N 0.454 123.277 122.820 0.004 0.000 2.345 181 A HA 0.147 4.467 4.320 -0.000 0.000 0.225 181 A C -0.002 177.666 177.584 0.140 0.000 1.243 181 A CA -0.267 51.816 52.037 0.077 0.000 0.875 181 A CB 0.188 19.250 19.000 0.102 0.000 0.929 181 A HN 0.037 nan 8.150 nan 0.000 0.502 182 R N -1.499 119.053 120.500 0.087 0.000 2.888 182 R HA 0.461 4.801 4.340 -0.000 0.000 0.266 182 R C 0.203 176.562 176.300 0.098 0.000 1.020 182 R CA -0.291 55.882 56.100 0.122 0.000 0.963 182 R CB 0.930 31.268 30.300 0.063 0.000 1.197 182 R HN 0.108 nan 8.270 nan 0.000 0.481 183 G N 0.866 109.740 108.800 0.123 0.000 3.213 183 G HA2 0.224 4.184 3.960 -0.000 0.000 0.263 183 G HA3 0.224 4.184 3.960 -0.000 0.000 0.263 183 G C -0.641 174.317 174.900 0.097 0.000 0.829 183 G CA 0.262 45.425 45.100 0.106 0.000 1.983 183 G HN 0.290 nan 8.290 nan 0.000 0.616 184 T N 0.312 114.902 114.554 0.060 0.000 3.032 184 T HA 0.303 4.653 4.350 -0.000 0.000 0.312 184 T C -0.383 174.328 174.700 0.018 0.000 1.078 184 T CA -0.827 61.310 62.100 0.062 0.000 1.028 184 T CB 2.223 71.134 68.868 0.072 0.000 1.091 184 T HN 0.341 nan 8.240 nan 0.000 0.457 185 K N 2.152 122.527 120.400 -0.042 0.000 2.379 185 K HA 0.422 4.742 4.320 -0.000 0.000 0.284 185 K C -1.434 175.213 176.600 0.078 0.000 1.044 185 K CA -0.296 55.917 56.287 -0.124 0.000 0.974 185 K CB 0.402 32.690 32.500 -0.353 0.000 0.962 185 K HN 0.657 nan 8.250 nan 0.000 0.474 186 W N 6.492 127.713 121.300 -0.131 0.000 3.256 186 W HA 0.417 5.077 4.660 -0.000 0.000 0.324 186 W C -2.338 174.135 176.519 -0.076 0.000 1.196 186 W CA -1.392 55.897 57.345 -0.095 0.000 1.206 186 W CB 1.234 30.631 29.460 -0.105 0.000 1.385 186 W HN 0.651 nan 8.180 nan 0.000 0.522 187 P HA 0.377 nan 4.420 nan 0.000 0.293 187 P C -1.054 175.865 177.300 -0.635 0.000 1.304 187 P CA -0.299 61.852 63.100 -1.580 0.000 0.767 187 P CB 1.016 31.675 31.700 -1.735 0.000 1.247 188 N N -0.828 117.576 118.700 -0.493 0.000 2.487 188 N HA 0.349 5.089 4.740 -0.000 0.000 0.292 188 N C -0.796 174.602 175.510 -0.187 0.000 1.108 188 N CA -0.415 52.510 53.050 -0.208 0.000 0.956 188 N CB 1.713 40.151 38.487 -0.081 0.000 1.176 188 N HN 0.116 nan 8.380 nan 0.000 0.484 189 V N 2.125 121.965 119.914 -0.124 0.000 2.444 189 V HA 0.299 4.419 4.120 -0.000 0.000 0.294 189 V C 0.472 176.511 176.094 -0.092 0.000 1.022 189 V CA -0.834 61.401 62.300 -0.110 0.000 0.850 189 V CB 1.293 33.056 31.823 -0.100 0.000 0.992 189 V HN 0.550 nan 8.190 nan 0.000 0.426 190 R N 2.831 123.281 120.500 -0.083 0.000 2.494 190 R HA 0.027 4.367 4.340 -0.000 0.000 0.291 190 R C 1.636 177.858 176.300 -0.131 0.000 0.953 190 R CA 0.934 56.987 56.100 -0.078 0.000 1.098 190 R CB 0.239 30.506 30.300 -0.055 0.000 0.911 190 R HN 0.984 nan 8.270 nan 0.000 0.407 191 G N 2.029 110.703 108.800 -0.210 0.000 2.442 191 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 191 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 191 G C 1.100 175.872 174.900 -0.214 0.000 1.141 191 G CA 0.650 45.441 45.100 -0.515 0.000 0.763 191 G HN 0.451 nan 8.290 nan 0.000 0.554 192 V N 0.979 120.853 119.914 -0.067 0.000 3.078 192 V HA 0.059 4.179 4.120 -0.000 0.000 0.265 192 V C 2.791 178.856 176.094 -0.049 0.000 1.122 192 V CA 1.467 63.745 62.300 -0.038 0.000 1.141 192 V CB -0.251 31.535 31.823 -0.063 0.000 0.735 192 V HN 0.464 nan 8.190 nan 0.000 0.498 193 A N -1.044 121.740 122.820 -0.060 0.000 2.275 193 A HA 0.399 4.719 4.320 -0.000 0.000 0.212 193 A C 1.030 178.589 177.584 -0.041 0.000 1.201 193 A CA 0.118 52.126 52.037 -0.048 0.000 0.843 193 A CB -0.137 18.832 19.000 -0.052 0.000 0.873 193 A HN 0.472 nan 8.150 nan 0.000 0.492 194 M N -0.374 119.202 119.600 -0.041 0.000 2.679 194 M HA 0.324 4.804 4.480 -0.000 0.000 0.287 194 M C -0.524 175.778 176.300 0.004 0.000 1.202 194 M CA -0.868 54.421 55.300 -0.018 0.000 0.911 194 M CB 0.305 32.896 32.600 -0.015 0.000 1.556 194 M HN 0.028 nan 8.290 nan 0.000 0.511 195 N N 0.396 119.104 118.700 0.014 0.000 2.530 195 N HA 0.254 4.994 4.740 -0.000 0.000 0.277 195 N C 0.597 176.128 175.510 0.036 0.000 1.168 195 N CA 0.036 53.096 53.050 0.018 0.000 0.979 195 N CB 1.437 39.931 38.487 0.013 0.000 1.141 195 N HN 0.780 nan 8.380 nan 0.000 0.459 196 A N 1.847 124.684 122.820 0.029 0.000 1.971 196 A HA -0.185 4.135 4.320 -0.000 0.000 0.222 196 A C 2.076 179.680 177.584 0.035 0.000 1.182 196 A CA 1.790 53.849 52.037 0.037 0.000 0.649 196 A CB -0.791 18.222 19.000 0.021 0.000 0.818 196 A HN 0.518 nan 8.150 nan 0.000 0.458 197 V N 0.032 119.960 119.914 0.024 0.000 2.688 197 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 197 V C 1.390 177.499 176.094 0.024 0.000 1.084 197 V CA 2.635 64.946 62.300 0.017 0.000 1.103 197 V CB -0.516 31.314 31.823 0.012 0.000 0.688 197 V HN 0.585 nan 8.190 nan 0.000 0.480 198 D N -1.943 118.485 120.400 0.045 0.000 2.389 198 D HA 0.174 4.814 4.640 -0.000 0.000 0.206 198 D C 0.378 176.753 176.300 0.125 0.000 1.055 198 D CA 0.377 54.415 54.000 0.064 0.000 0.856 198 D CB 0.459 41.294 40.800 0.059 0.000 0.957 198 D HN 0.728 nan 8.370 nan 0.000 0.509 199 H N -1.198 117.862 119.070 -0.018 0.000 3.121 199 H HA 0.095 4.651 4.556 -0.000 0.000 0.337 199 H C -2.111 173.196 175.328 -0.036 0.000 1.198 199 H CA -0.891 55.133 56.048 -0.039 0.000 1.274 199 H CB 2.095 31.842 29.762 -0.026 0.000 1.954 199 H HN -0.330 nan 8.280 nan 0.000 0.531 200 P HA -0.214 nan 4.420 nan 0.000 0.217 200 P C 1.021 178.453 177.300 0.221 0.000 1.151 200 P CA 1.557 64.585 63.100 -0.120 0.000 0.849 200 P CB 0.053 31.528 31.700 -0.376 0.000 0.787 201 F N -0.162 120.036 119.950 0.414 0.000 2.780 201 F HA 0.153 4.680 4.527 -0.000 0.000 0.299 201 F C 1.911 177.745 175.800 0.057 0.000 1.146 201 F CA -0.562 57.559 58.000 0.202 0.000 1.428 201 F CB -0.043 39.057 39.000 0.167 0.000 1.115 201 F HN -0.054 nan 8.300 nan 0.000 0.583 202 G N 0.195 109.154 108.800 0.265 0.000 2.599 202 G HA2 0.457 4.417 3.960 -0.000 0.000 0.264 202 G HA3 0.457 4.417 3.960 -0.000 0.000 0.264 202 G C 0.075 174.995 174.900 0.034 0.000 1.200 202 G CA 0.356 45.515 45.100 0.099 0.000 0.896 202 G HN 0.440 nan 8.290 nan 0.000 0.536 203 G N -1.826 106.971 108.800 -0.005 0.000 2.663 203 G HA2 0.595 4.555 3.960 -0.000 0.000 0.686 203 G HA3 0.595 4.555 3.960 -0.000 0.000 0.686 203 G C 0.332 175.192 174.900 -0.066 0.000 1.288 203 G CA 0.308 45.394 45.100 -0.023 0.000 0.836 203 G HN 2.892 nan 8.290 nan 0.000 0.584 204 G N -1.772 107.006 108.800 -0.038 0.000 2.541 204 G HA2 0.506 4.466 3.960 -0.000 0.000 0.686 204 G HA3 0.506 4.466 3.960 -0.000 0.000 0.686 204 G C 1.092 175.999 174.900 0.011 0.000 1.286 204 G CA 0.822 45.908 45.100 -0.024 0.000 0.894 204 G HN 2.348 nan 8.290 nan 0.000 0.575 205 G N -0.547 108.281 108.800 0.047 0.000 2.662 205 G HA2 0.448 4.408 3.960 -0.000 0.000 0.212 205 G HA3 0.448 4.408 3.960 -0.000 0.000 0.212 205 G C 0.793 175.721 174.900 0.046 0.000 1.141 205 G CA 1.320 46.444 45.100 0.040 0.000 0.797 205 G HN 1.026 nan 8.290 nan 0.000 0.531 206 R N -0.454 120.098 120.500 0.086 0.000 2.930 206 R HA 0.546 4.886 4.340 -0.000 0.000 0.257 206 R C -1.213 175.149 176.300 0.105 0.000 1.107 206 R CA -0.836 55.321 56.100 0.095 0.000 0.999 206 R CB 0.842 31.210 30.300 0.113 0.000 1.209 206 R HN 0.009 nan 8.270 nan 0.000 0.486 207 Q N 0.885 120.733 119.800 0.080 0.000 2.278 207 Q HA 0.307 4.647 4.340 -0.000 0.000 0.257 207 Q C -1.175 174.891 176.000 0.110 0.000 0.928 207 Q CA -0.431 55.391 55.803 0.031 0.000 0.932 207 Q CB 1.206 29.945 28.738 0.001 0.000 1.221 207 Q HN 0.814 nan 8.270 nan 0.000 0.434 208 H N -0.652 118.380 119.070 -0.064 0.000 3.041 208 H HA 0.238 4.794 4.556 -0.000 0.000 0.293 208 H C -3.114 172.130 175.328 -0.140 0.000 1.166 208 H CA -1.580 54.405 56.048 -0.105 0.000 1.529 208 H CB 0.280 29.997 29.762 -0.076 0.000 2.050 208 H HN 0.340 nan 8.280 nan 0.000 0.505 209 P HA 0.085 nan 4.420 nan 0.000 0.268 209 P C 0.928 178.141 177.300 -0.146 0.000 1.205 209 P CA 0.579 63.403 63.100 -0.460 0.000 0.771 209 P CB 1.455 32.495 31.700 -1.099 0.000 0.858 210 G N 4.036 112.823 108.800 -0.022 0.000 2.480 210 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 210 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 210 G C 0.700 175.661 174.900 0.102 0.000 1.200 210 G CA 0.744 45.876 45.100 0.054 0.000 0.782 210 G HN 0.500 nan 8.290 nan 0.000 0.554 211 K N 0.194 120.677 120.400 0.139 0.000 2.642 211 K HA 0.377 4.697 4.320 -0.000 0.000 0.273 211 K C -2.493 174.167 176.600 0.101 0.000 1.029 211 K CA -1.615 54.744 56.287 0.120 0.000 1.071 211 K CB 0.481 33.061 32.500 0.134 0.000 1.451 211 K HN -0.004 nan 8.250 nan 0.000 0.559 212 P HA 0.141 nan 4.420 nan 0.000 0.285 212 P C -0.709 176.678 177.300 0.144 0.000 1.259 212 P CA -0.162 62.983 63.100 0.075 0.000 0.794 212 P CB 0.986 32.722 31.700 0.060 0.000 0.940 213 K N 0.466 120.931 120.400 0.109 0.000 2.360 213 K HA 0.001 4.321 4.320 -0.000 0.000 0.201 213 K C 0.693 177.436 176.600 0.238 0.000 1.046 213 K CA 0.763 57.206 56.287 0.260 0.000 0.940 213 K CB -0.157 32.417 32.500 0.123 0.000 0.748 213 K HN 0.385 nan 8.250 nan 0.000 0.465 214 S N 1.092 116.875 115.700 0.139 0.000 2.545 214 S HA 0.263 4.733 4.470 -0.000 0.000 0.275 214 S C -0.303 174.350 174.600 0.088 0.000 1.299 214 S CA -0.616 57.643 58.200 0.098 0.000 1.048 214 S CB 0.757 63.995 63.200 0.064 0.000 0.938 214 S HN 0.109 nan 8.310 nan 0.000 0.496 215 I N 2.329 122.937 120.570 0.062 0.000 2.608 215 I HA 0.437 4.607 4.170 -0.000 0.000 0.295 215 I C 0.097 176.226 176.117 0.020 0.000 1.049 215 I CA -0.328 60.992 61.300 0.034 0.000 1.063 215 I CB 1.988 39.993 38.000 0.008 0.000 1.248 215 I HN 0.568 nan 8.210 nan 0.000 0.424 216 S N 5.381 121.088 115.700 0.012 0.000 2.572 216 S HA 0.196 4.666 4.470 -0.000 0.000 0.279 216 S C 1.348 175.949 174.600 0.001 0.000 1.341 216 S CA -0.134 58.070 58.200 0.007 0.000 1.043 216 S CB 0.553 63.756 63.200 0.005 0.000 0.887 216 S HN 0.671 nan 8.310 nan 0.000 0.516 217 R N 2.406 122.908 120.500 0.002 0.000 2.193 217 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 217 R C 1.148 177.445 176.300 -0.006 0.000 1.110 217 R CA 1.046 57.146 56.100 -0.000 0.000 0.988 217 R CB -0.722 29.579 30.300 0.002 0.000 0.871 217 R HN 0.671 nan 8.270 nan 0.000 0.458 218 N N 0.509 119.206 118.700 -0.006 0.000 2.446 218 N HA -0.010 4.730 4.740 -0.000 0.000 0.179 218 N C 0.490 175.990 175.510 -0.016 0.000 1.054 218 N CA 0.359 53.403 53.050 -0.009 0.000 0.905 218 N CB -0.048 38.435 38.487 -0.007 0.000 0.973 218 N HN 0.037 nan 8.380 nan 0.000 0.448 219 A N 3.507 126.316 122.820 -0.019 0.000 2.587 219 A HA 0.108 4.428 4.320 -0.000 0.000 0.235 219 A C -1.743 175.819 177.584 -0.036 0.000 1.044 219 A CA -0.525 51.494 52.037 -0.029 0.000 0.754 219 A CB -0.284 18.694 19.000 -0.036 0.000 0.968 219 A HN 0.098 nan 8.150 nan 0.000 0.509 220 P HA 0.288 nan 4.420 nan 0.000 0.274 220 P C -2.776 174.490 177.300 -0.057 0.000 1.256 220 P CA -1.476 61.598 63.100 -0.043 0.000 0.795 220 P CB -0.070 31.605 31.700 -0.041 0.000 1.038 221 P HA 0.098 nan 4.420 nan 0.000 0.275 221 P C 0.747 177.998 177.300 -0.082 0.000 1.227 221 P CA 0.675 63.735 63.100 -0.067 0.000 0.781 221 P CB 0.373 32.039 31.700 -0.057 0.000 0.906 222 G N 2.817 111.552 108.800 -0.108 0.000 2.232 222 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 222 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 222 G C 1.043 175.836 174.900 -0.178 0.000 0.996 222 G CA 0.245 45.267 45.100 -0.130 0.000 0.626 222 G HN 0.633 nan 8.290 nan 0.000 0.509 223 R N 0.566 120.972 120.500 -0.158 0.000 2.469 223 R HA 0.245 4.585 4.340 -0.000 0.000 0.250 223 R C 0.828 177.019 176.300 -0.182 0.000 0.909 223 R CA 0.355 56.350 56.100 -0.174 0.000 1.050 223 R CB 0.173 30.407 30.300 -0.111 0.000 1.256 223 R HN 0.182 nan 8.270 nan 0.000 0.550 224 K N 2.318 122.629 120.400 -0.149 0.000 2.183 224 K HA 0.164 4.484 4.320 -0.000 0.000 0.272 224 K C -0.748 175.762 176.600 -0.149 0.000 1.113 224 K CA -0.268 55.948 56.287 -0.119 0.000 0.949 224 K CB 0.589 33.046 32.500 -0.072 0.000 1.365 224 K HN 0.070 nan 8.250 nan 0.000 0.420 225 V N 0.040 119.829 119.914 -0.209 0.000 3.181 225 V HA 0.885 5.005 4.120 -0.000 0.000 0.308 225 V C 0.355 176.361 176.094 -0.147 0.000 1.214 225 V CA -0.016 62.150 62.300 -0.223 0.000 1.053 225 V CB 0.983 32.534 31.823 -0.453 0.000 1.069 225 V HN 0.857 nan 8.190 nan 0.000 0.441 226 G N 1.051 109.867 108.800 0.027 0.000 2.520 226 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.248 226 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.248 226 G C -0.665 174.339 174.900 0.174 0.000 1.161 226 G CA 0.315 45.590 45.100 0.293 0.000 0.946 226 G HN 1.159 nan 8.290 nan 0.000 0.565 227 D N 1.844 122.345 120.400 0.168 0.000 2.441 227 D HA 0.413 5.053 4.640 -0.000 0.000 0.221 227 D C 0.704 177.048 176.300 0.073 0.000 1.156 227 D CA -0.080 53.982 54.000 0.104 0.000 0.896 227 D CB 0.521 41.378 40.800 0.094 0.000 1.028 227 D HN 0.475 nan 8.370 nan 0.000 0.509 228 I N 1.542 122.144 120.570 0.053 0.000 2.662 228 I HA -0.053 4.117 4.170 -0.000 0.000 0.285 228 I C 1.336 177.471 176.117 0.030 0.000 1.161 228 I CA -0.062 61.258 61.300 0.033 0.000 1.415 228 I CB 0.382 38.396 38.000 0.024 0.000 1.385 228 I HN 0.437 nan 8.210 nan 0.000 0.552 229 A N 4.639 127.474 122.820 0.026 0.000 2.681 229 A HA -0.217 4.103 4.320 -0.000 0.000 0.304 229 A C 0.927 178.526 177.584 0.025 0.000 1.516 229 A CA 0.870 52.920 52.037 0.022 0.000 0.837 229 A CB -2.156 16.853 19.000 0.016 0.000 0.998 229 A HN 0.935 nan 8.150 nan 0.000 0.466 230 S N -0.889 114.830 115.700 0.032 0.000 2.575 230 S HA 0.205 4.675 4.470 -0.000 0.000 0.295 230 S C 0.814 175.429 174.600 0.025 0.000 1.267 230 S CA 0.370 58.588 58.200 0.031 0.000 1.074 230 S CB 0.717 63.940 63.200 0.038 0.000 0.829 230 S HN 0.541 nan 8.310 nan 0.000 0.497 231 K N 2.320 122.733 120.400 0.021 0.000 2.486 231 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 231 K C 0.928 177.539 176.600 0.017 0.000 1.033 231 K CA 0.600 56.897 56.287 0.017 0.000 1.004 231 K CB -0.241 32.268 32.500 0.014 0.000 0.798 231 K HN 0.900 nan 8.250 nan 0.000 0.495 232 R N -1.428 119.084 120.500 0.020 0.000 3.067 232 R HA 0.195 4.535 4.340 -0.000 0.000 0.276 232 R C -1.542 174.772 176.300 0.023 0.000 0.940 232 R CA -0.838 55.274 56.100 0.020 0.000 0.816 232 R CB 0.514 30.823 30.300 0.016 0.000 1.501 232 R HN -0.006 nan 8.270 nan 0.000 0.478 233 T N -3.006 111.561 114.554 0.021 0.000 2.749 233 T HA 0.714 5.064 4.350 -0.000 0.000 0.310 233 T C 0.411 175.122 174.700 0.019 0.000 1.496 233 T CA -0.112 62.002 62.100 0.023 0.000 1.006 233 T CB 1.071 69.954 68.868 0.027 0.000 1.457 233 T HN 1.955 nan 8.240 nan 0.000 0.497 234 G N 0.954 109.765 108.800 0.019 0.000 2.587 234 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.212 234 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.212 234 G C 0.033 174.941 174.900 0.015 0.000 1.327 234 G CA 0.161 45.270 45.100 0.015 0.000 0.898 234 G HN 0.943 nan 8.290 nan 0.000 0.551 235 R N -0.224 120.283 120.500 0.012 0.000 2.320 235 R HA 0.311 4.651 4.340 -0.000 0.000 0.193 235 R C 1.659 177.965 176.300 0.010 0.000 0.885 235 R CA 0.295 56.402 56.100 0.012 0.000 1.085 235 R CB 0.063 30.370 30.300 0.012 0.000 1.253 235 R HN 1.038 nan 8.270 nan 0.000 0.636 236 G N 0.250 109.055 108.800 0.009 0.000 2.305 236 G HA2 0.332 4.292 3.960 -0.000 0.000 0.243 236 G HA3 0.332 4.292 3.960 -0.000 0.000 0.243 236 G C 0.581 175.486 174.900 0.008 0.000 1.288 236 G CA 0.777 45.882 45.100 0.007 0.000 0.901 236 G HN 0.457 nan 8.290 nan 0.000 0.516 237 G N -0.712 108.093 108.800 0.007 0.000 2.456 237 G HA2 0.462 4.422 3.960 -0.000 0.000 0.208 237 G HA3 0.462 4.422 3.960 -0.000 0.000 0.208 237 G C 0.033 174.937 174.900 0.007 0.000 1.004 237 G CA 0.703 45.807 45.100 0.007 0.000 0.791 237 G HN 1.965 nan 8.290 nan 0.000 0.537 238 N N 0.000 118.704 118.700 0.007 0.000 1.763 238 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 238 N CA 0.000 nan 53.050 nan 0.000 0.885 238 N CB 0.000 nan 38.487 nan 0.000 1.341 238 N HN 0.000 nan 8.380 nan 0.000 0.667