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 1yj9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 R N 0.075 120.567 120.500 -0.013 0.000 2.758 2 R HA 0.575 4.915 4.340 -0.000 0.000 0.265 2 R C 0.039 176.328 176.300 -0.018 0.000 1.016 2 R CA -0.970 55.123 56.100 -0.010 0.000 1.040 2 R CB 1.135 31.435 30.300 -0.000 0.000 1.152 2 R HN 0.422 nan 8.270 nan 0.000 0.503 3 R N 2.278 122.766 120.500 -0.020 0.000 2.570 3 R HA 0.089 4.429 4.340 -0.000 0.000 0.277 3 R C 0.684 176.972 176.300 -0.021 0.000 1.039 3 R CA -0.013 56.069 56.100 -0.031 0.000 1.065 3 R CB -0.331 29.948 30.300 -0.035 0.000 0.964 3 R HN 0.615 nan 8.270 nan 0.000 0.428 4 I N -1.117 119.434 120.570 -0.032 0.000 3.138 4 I HA -0.029 4.141 4.170 -0.000 0.000 0.288 4 I C 1.589 177.711 176.117 0.007 0.000 1.148 4 I CA -0.524 60.777 61.300 0.001 0.000 1.315 4 I CB 0.485 38.474 38.000 -0.018 0.000 1.426 4 I HN 0.573 nan 8.210 nan 0.000 0.615 5 Q N 2.043 121.871 119.800 0.048 0.000 2.135 5 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 5 Q C 1.984 177.973 176.000 -0.018 0.000 0.981 5 Q CA 2.110 57.946 55.803 0.054 0.000 0.856 5 Q CB -0.415 28.386 28.738 0.106 0.000 0.902 5 Q HN 1.054 nan 8.270 nan 0.000 0.425 6 G N 0.200 108.991 108.800 -0.015 0.000 2.462 6 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 6 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 6 G C 1.105 175.934 174.900 -0.119 0.000 1.121 6 G CA 0.806 45.872 45.100 -0.055 0.000 0.758 6 G HN 0.442 nan 8.290 nan 0.000 0.559 7 Q N -0.838 118.895 119.800 -0.112 0.000 2.302 7 Q HA 0.118 4.458 4.340 -0.000 0.000 0.202 7 Q C 2.692 178.581 176.000 -0.186 0.000 0.936 7 Q CA 0.121 55.848 55.803 -0.126 0.000 0.886 7 Q CB 0.099 28.786 28.738 -0.086 0.000 0.986 7 Q HN 0.160 nan 8.270 nan 0.000 0.487 8 R N 0.902 121.271 120.500 -0.218 0.000 2.115 8 R HA -0.016 4.324 4.340 -0.000 0.000 0.230 8 R C 1.907 177.788 176.300 -0.697 0.000 1.111 8 R CA 1.095 57.023 56.100 -0.288 0.000 0.976 8 R CB -0.138 30.098 30.300 -0.107 0.000 0.870 8 R HN 0.178 nan 8.270 nan 0.000 0.445 9 R N -1.010 118.912 120.500 -0.963 0.000 2.109 9 R HA -0.088 4.252 4.340 -0.000 0.000 0.227 9 R C 2.276 178.272 176.300 -0.507 0.000 1.132 9 R CA 1.634 57.042 56.100 -1.153 0.000 0.907 9 R CB -1.172 28.777 30.300 -0.585 0.000 0.825 9 R HN 0.384 nan 8.270 nan 0.000 0.432 10 G N 1.533 110.161 108.800 -0.287 0.000 2.745 10 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.225 10 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.225 10 G C 1.314 176.141 174.900 -0.123 0.000 1.108 10 G CA 1.543 46.550 45.100 -0.155 0.000 0.749 10 G HN 0.369 nan 8.290 nan 0.000 0.625 11 R N 0.211 120.624 120.500 -0.145 0.000 2.249 11 R HA 0.041 4.381 4.340 -0.000 0.000 0.230 11 R C 1.939 178.217 176.300 -0.036 0.000 1.121 11 R CA 0.565 56.618 56.100 -0.078 0.000 0.997 11 R CB -0.463 29.796 30.300 -0.068 0.000 0.867 11 R HN 0.592 nan 8.270 nan 0.000 0.465 12 G N 1.869 110.645 108.800 -0.040 0.000 2.272 12 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.280 12 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.280 12 G C 0.283 175.237 174.900 0.090 0.000 1.067 12 G CA 0.503 45.624 45.100 0.034 0.000 0.902 12 G HN 0.469 nan 8.290 nan 0.000 0.500 13 T N -2.688 111.963 114.554 0.162 0.000 2.754 13 T HA 0.616 4.966 4.350 -0.000 0.000 0.286 13 T C 1.669 176.469 174.700 0.167 0.000 0.997 13 T CA 0.660 62.861 62.100 0.168 0.000 0.982 13 T CB 1.528 70.520 68.868 0.207 0.000 1.027 13 T HN 0.744 nan 8.240 nan 0.000 0.529 14 S N 0.471 116.223 115.700 0.086 0.000 2.377 14 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 14 S C 2.131 176.732 174.600 0.003 0.000 1.042 14 S CA 2.302 60.523 58.200 0.036 0.000 1.086 14 S CB -1.561 61.641 63.200 0.004 0.000 0.995 14 S HN 0.855 nan 8.310 nan 0.000 0.428 15 T N 0.718 115.231 114.554 -0.068 0.000 2.792 15 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 15 T C 1.129 175.566 174.700 -0.438 0.000 1.059 15 T CA 1.909 63.833 62.100 -0.292 0.000 1.136 15 T CB -0.490 68.084 68.868 -0.489 0.000 0.846 15 T HN 0.541 nan 8.240 nan 0.000 0.489 16 F N -0.029 119.927 119.950 0.010 0.000 2.717 16 F HA 0.327 4.854 4.527 -0.000 0.000 0.295 16 F C 1.452 177.260 175.800 0.013 0.000 1.117 16 F CA -0.545 57.464 58.000 0.014 0.000 1.361 16 F CB 0.069 39.077 39.000 0.013 0.000 1.112 16 F HN -0.194 nan 8.300 nan 0.000 0.594 17 R N 0.916 121.506 120.500 0.150 0.000 2.774 17 R HA 0.490 4.830 4.340 -0.000 0.000 0.269 17 R C 0.041 176.364 176.300 0.038 0.000 1.068 17 R CA -0.087 56.065 56.100 0.087 0.000 1.180 17 R CB 0.371 30.706 30.300 0.057 0.000 1.077 17 R HN 0.083 nan 8.270 nan 0.000 0.513 18 A N 2.673 125.500 122.820 0.013 0.000 2.303 18 A HA 0.353 4.673 4.320 -0.000 0.000 0.317 18 A C -2.012 175.457 177.584 -0.191 0.000 1.149 18 A CA -1.686 50.321 52.037 -0.049 0.000 0.822 18 A CB 0.448 19.463 19.000 0.025 0.000 1.131 18 A HN 0.537 nan 8.150 nan 0.000 0.493 19 P HA 0.051 nan 4.420 nan 0.000 0.235 19 P C 0.621 177.465 177.300 -0.761 0.000 1.720 19 P CA 0.210 63.091 63.100 -0.364 0.000 1.003 19 P CB -0.132 31.375 31.700 -0.321 0.000 1.968 20 S N 1.980 117.371 115.700 -0.514 0.000 2.380 20 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 20 S C 1.865 176.303 174.600 -0.271 0.000 1.050 20 S CA 1.864 59.801 58.200 -0.438 0.000 1.100 20 S CB -1.293 61.855 63.200 -0.086 0.000 0.984 20 S HN 0.648 nan 8.310 nan 0.000 0.434 21 H N 1.156 120.130 119.070 -0.159 0.000 2.492 21 H HA -0.006 4.550 4.556 -0.000 0.000 0.296 21 H C 1.796 177.095 175.328 -0.047 0.000 1.095 21 H CA 1.545 57.550 56.048 -0.071 0.000 1.281 21 H CB -0.390 29.339 29.762 -0.055 0.000 1.374 21 H HN 0.343 nan 8.280 nan 0.000 0.545 22 R N -0.448 119.618 120.500 -0.724 0.000 2.334 22 R HA 0.122 4.462 4.340 -0.000 0.000 0.216 22 R C -0.169 176.104 176.300 -0.045 0.000 0.905 22 R CA -0.214 55.636 56.100 -0.417 0.000 1.064 22 R CB 0.267 30.253 30.300 -0.524 0.000 1.046 22 R HN 0.282 nan 8.270 nan 0.000 0.508 23 Y N 0.330 120.554 120.300 -0.126 0.000 2.300 23 Y HA 0.044 4.594 4.550 -0.000 0.000 0.328 23 Y C 1.355 177.229 175.900 -0.042 0.000 1.270 23 Y CA -0.674 57.385 58.100 -0.069 0.000 1.352 23 Y CB 1.281 39.710 38.460 -0.051 0.000 1.286 23 Y HN -0.115 nan 8.280 nan 0.000 0.536 24 K N 1.616 122.085 120.400 0.114 0.000 2.054 24 K HA 0.286 4.606 4.320 -0.000 0.000 0.207 24 K C -0.280 176.342 176.600 0.037 0.000 1.031 24 K CA 0.640 56.958 56.287 0.050 0.000 0.952 24 K CB 0.210 32.717 32.500 0.012 0.000 0.775 24 K HN 0.602 nan 8.250 nan 0.000 0.447 25 A N 1.203 124.025 122.820 0.004 0.000 2.520 25 A HA 0.199 4.519 4.320 -0.000 0.000 0.298 25 A C -1.790 175.782 177.584 -0.021 0.000 1.051 25 A CA -0.737 51.301 52.037 0.003 0.000 0.690 25 A CB 1.465 20.467 19.000 0.003 0.000 1.281 25 A HN 0.173 nan 8.150 nan 0.000 0.402 26 D N 2.734 123.130 120.400 -0.007 0.000 2.383 26 D HA 0.215 4.855 4.640 -0.000 0.000 0.245 26 D C -0.217 176.060 176.300 -0.040 0.000 1.263 26 D CA 0.130 54.116 54.000 -0.023 0.000 0.936 26 D CB -0.058 40.738 40.800 -0.007 0.000 1.053 26 D HN 0.450 nan 8.370 nan 0.000 0.507 27 L N 3.973 125.158 121.223 -0.063 0.000 2.530 27 L HA 0.137 4.477 4.340 -0.000 0.000 0.273 27 L C 0.793 177.598 176.870 -0.108 0.000 1.141 27 L CA 0.519 55.316 54.840 -0.072 0.000 0.905 27 L CB 0.084 42.092 42.059 -0.086 0.000 1.202 27 L HN 0.264 nan 8.230 nan 0.000 0.473 28 E N 1.843 121.987 120.200 -0.093 0.000 2.331 28 E HA 0.349 4.699 4.350 -0.000 0.000 0.275 28 E C -0.927 175.632 176.600 -0.068 0.000 0.895 28 E CA -1.020 55.301 56.400 -0.132 0.000 0.753 28 E CB 1.987 31.641 29.700 -0.078 0.000 1.216 28 E HN 0.425 nan 8.360 nan 0.000 0.434 29 H N 1.140 120.197 119.070 -0.022 0.000 2.830 29 H HA 0.148 4.704 4.556 -0.000 0.000 0.382 29 H C 0.340 175.642 175.328 -0.044 0.000 1.423 29 H CA 0.478 56.514 56.048 -0.019 0.000 1.464 29 H CB 0.536 30.285 29.762 -0.022 0.000 1.495 29 H HN 0.216 nan 8.280 nan 0.000 0.617 30 R N 0.547 121.095 120.500 0.082 0.000 2.500 30 R HA 0.155 4.495 4.340 -0.000 0.000 0.277 30 R C 0.092 176.358 176.300 -0.056 0.000 1.026 30 R CA -0.824 55.241 56.100 -0.058 0.000 1.058 30 R CB 0.718 30.890 30.300 -0.213 0.000 1.078 30 R HN 0.301 nan 8.270 nan 0.000 0.509 31 K N 1.284 121.637 120.400 -0.077 0.000 3.001 31 K HA 0.140 4.460 4.320 -0.000 0.000 0.257 31 K C -0.663 175.891 176.600 -0.077 0.000 1.290 31 K CA -0.066 56.185 56.287 -0.060 0.000 1.252 31 K CB 0.346 32.816 32.500 -0.050 0.000 1.656 31 K HN 0.235 nan 8.250 nan 0.000 0.351 32 V N 3.228 123.090 119.914 -0.086 0.000 2.416 32 V HA -0.124 3.996 4.120 -0.000 0.000 0.267 32 V C 1.164 177.225 176.094 -0.054 0.000 1.007 32 V CA 0.188 62.438 62.300 -0.084 0.000 1.102 32 V CB -0.608 31.169 31.823 -0.077 0.000 1.035 32 V HN 0.664 nan 8.190 nan 0.000 0.473 33 E N 3.021 123.191 120.200 -0.050 0.000 2.276 33 E HA -0.264 4.086 4.350 -0.000 0.000 0.226 33 E C 0.832 177.416 176.600 -0.027 0.000 1.090 33 E CA 2.195 58.575 56.400 -0.034 0.000 0.930 33 E CB -0.045 29.638 29.700 -0.029 0.000 0.791 33 E HN 0.801 nan 8.360 nan 0.000 0.467 34 D N -4.443 115.942 120.400 -0.026 0.000 3.205 34 D HA 0.110 4.750 4.640 -0.000 0.000 0.345 34 D C 0.744 177.035 176.300 -0.016 0.000 1.465 34 D CA 0.424 54.413 54.000 -0.020 0.000 0.782 34 D CB -0.306 40.486 40.800 -0.014 0.000 1.372 34 D HN 0.391 nan 8.370 nan 0.000 0.479 35 G N 0.921 109.714 108.800 -0.011 0.000 2.494 35 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.252 35 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.252 35 G C 0.663 175.560 174.900 -0.005 0.000 1.025 35 G CA 2.284 47.380 45.100 -0.007 0.000 0.638 35 G HN 1.446 nan 8.290 nan 0.000 0.544 36 D N -2.781 117.614 120.400 -0.009 0.000 2.505 36 D HA -0.288 4.352 4.640 -0.000 0.000 0.175 36 D C 1.986 178.288 176.300 0.004 0.000 0.932 36 D CA 2.634 56.630 54.000 -0.005 0.000 1.006 36 D CB -1.676 39.123 40.800 -0.002 0.000 1.060 36 D HN 1.740 nan 8.370 nan 0.000 0.471 37 V N -0.307 119.610 119.914 0.004 0.000 2.232 37 V HA -0.290 3.830 4.120 -0.000 0.000 0.254 37 V C 1.889 178.000 176.094 0.030 0.000 1.058 37 V CA 1.634 63.942 62.300 0.014 0.000 1.048 37 V CB -1.233 30.595 31.823 0.009 0.000 0.668 37 V HN 0.444 nan 8.190 nan 0.000 0.462 38 I N 2.012 122.597 120.570 0.025 0.000 3.325 38 I HA 0.134 4.304 4.170 -0.000 0.000 0.354 38 I C 0.363 176.560 176.117 0.133 0.000 1.171 38 I CA 1.767 63.103 61.300 0.060 0.000 1.515 38 I CB -1.770 36.218 38.000 -0.019 0.000 1.267 38 I HN 0.942 nan 8.210 nan 0.000 0.496 39 A N 4.517 127.477 122.820 0.234 0.000 2.586 39 A HA 0.927 5.247 4.320 -0.000 0.000 0.290 39 A C -0.286 177.433 177.584 0.226 0.000 1.086 39 A CA 0.101 52.264 52.037 0.210 0.000 0.665 39 A CB 1.776 20.831 19.000 0.091 0.000 1.279 39 A HN 1.134 nan 8.150 nan 0.000 0.423 40 G N -1.009 107.774 108.800 -0.029 0.000 2.559 40 G HA2 0.639 4.599 3.960 -0.000 0.000 0.291 40 G HA3 0.639 4.599 3.960 -0.000 0.000 0.291 40 G C -1.154 173.591 174.900 -0.258 0.000 1.424 40 G CA 0.049 44.977 45.100 -0.287 0.000 0.786 40 G HN 0.948 nan 8.290 nan 0.000 0.485 41 T N 0.014 114.413 114.554 -0.257 0.000 2.885 41 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 41 T C 0.095 174.685 174.700 -0.184 0.000 1.019 41 T CA -0.367 61.632 62.100 -0.169 0.000 1.010 41 T CB 1.841 70.648 68.868 -0.102 0.000 1.022 41 T HN 0.480 nan 8.240 nan 0.000 0.466 42 V N 3.321 123.159 119.914 -0.127 0.000 2.614 42 V HA 0.163 4.283 4.120 -0.000 0.000 0.291 42 V C 0.901 176.948 176.094 -0.077 0.000 1.049 42 V CA 0.042 62.280 62.300 -0.103 0.000 1.038 42 V CB 1.081 32.863 31.823 -0.069 0.000 0.980 42 V HN 0.788 nan 8.190 nan 0.000 0.481 43 V N 2.872 122.746 119.914 -0.068 0.000 2.906 43 V HA 0.204 4.324 4.120 -0.000 0.000 0.221 43 V C 0.389 176.465 176.094 -0.030 0.000 1.147 43 V CA 0.633 62.906 62.300 -0.045 0.000 1.235 43 V CB 0.381 32.181 31.823 -0.040 0.000 1.000 43 V HN 0.961 nan 8.190 nan 0.000 0.510 44 D N -1.541 118.845 120.400 -0.024 0.000 2.467 44 D HA 0.455 5.095 4.640 -0.000 0.000 0.245 44 D C -1.219 175.074 176.300 -0.011 0.000 1.038 44 D CA -0.401 53.591 54.000 -0.014 0.000 1.038 44 D CB 1.473 42.269 40.800 -0.006 0.000 1.278 44 D HN -0.011 nan 8.370 nan 0.000 0.564 45 I N 2.297 122.865 120.570 -0.004 0.000 2.420 45 I HA 0.253 4.423 4.170 -0.000 0.000 0.282 45 I C -0.179 175.946 176.117 0.014 0.000 1.019 45 I CA -0.444 60.857 61.300 0.001 0.000 1.130 45 I CB 0.889 38.890 38.000 0.001 0.000 1.262 45 I HN 0.428 nan 8.210 nan 0.000 0.454 46 E N 3.609 123.819 120.200 0.016 0.000 2.239 46 E HA 0.353 4.703 4.350 -0.000 0.000 0.261 46 E C -0.812 175.821 176.600 0.056 0.000 1.016 46 E CA -0.867 55.556 56.400 0.038 0.000 0.882 46 E CB 1.672 31.389 29.700 0.027 0.000 1.190 46 E HN 0.433 nan 8.360 nan 0.000 0.415 47 H N 0.596 119.657 119.070 -0.016 0.000 2.562 47 H HA 0.112 4.668 4.556 -0.000 0.000 0.314 47 H C -1.136 174.176 175.328 -0.027 0.000 1.079 47 H CA -0.455 55.581 56.048 -0.020 0.000 1.349 47 H CB 0.793 30.546 29.762 -0.015 0.000 1.432 47 H HN 0.240 nan 8.280 nan 0.000 0.479 48 D N 5.993 126.079 120.400 -0.524 0.000 2.380 48 D HA 0.164 4.804 4.640 -0.000 0.000 0.230 48 D C -1.777 174.193 176.300 -0.550 0.000 1.154 48 D CA -2.590 51.167 54.000 -0.405 0.000 0.859 48 D CB 1.541 42.170 40.800 -0.286 0.000 1.045 48 D HN 0.425 nan 8.370 nan 0.000 0.495 49 P HA -0.141 nan 4.420 nan 0.000 0.216 49 P C 0.903 178.080 177.300 -0.205 0.000 1.153 49 P CA 1.279 64.315 63.100 -0.107 0.000 0.858 49 P CB 0.231 31.991 31.700 0.100 0.000 0.789 50 A N -0.565 121.933 122.820 -0.537 0.000 2.121 50 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 50 A C 1.883 179.257 177.584 -0.352 0.000 1.154 50 A CA 1.196 52.772 52.037 -0.769 0.000 0.679 50 A CB -0.608 17.623 19.000 -1.282 0.000 0.795 50 A HN 0.180 nan 8.150 nan 0.000 0.458 51 R N -1.711 118.619 120.500 -0.283 0.000 2.531 51 R HA 0.236 4.576 4.340 -0.000 0.000 0.316 51 R C 0.041 176.260 176.300 -0.136 0.000 0.955 51 R CA 0.530 56.522 56.100 -0.180 0.000 1.120 51 R CB 0.344 30.542 30.300 -0.170 0.000 1.361 51 R HN 0.248 nan 8.270 nan 0.000 0.534 52 S N 0.454 116.048 115.700 -0.177 0.000 3.631 52 S HA -0.187 4.283 4.470 -0.000 0.000 0.366 52 S C -0.213 174.347 174.600 -0.066 0.000 0.993 52 S CA 0.714 58.876 58.200 -0.063 0.000 1.167 52 S CB -1.224 62.002 63.200 0.044 0.000 0.909 52 S HN 0.681 nan 8.310 nan 0.000 0.478 53 A N 0.401 123.111 122.820 -0.183 0.000 2.602 53 A HA 0.911 5.231 4.320 -0.000 0.000 0.290 53 A C -2.992 174.516 177.584 -0.126 0.000 1.114 53 A CA -1.560 50.421 52.037 -0.094 0.000 0.683 53 A CB 1.322 20.276 19.000 -0.077 0.000 1.281 53 A HN 0.147 nan 8.150 nan 0.000 0.416 54 P HA 0.520 nan 4.420 nan 0.000 0.276 54 P C -0.917 176.353 177.300 -0.051 0.000 1.252 54 P CA -0.198 62.882 63.100 -0.032 0.000 0.802 54 P CB 1.406 33.107 31.700 0.001 0.000 1.035 55 V N 0.758 120.649 119.914 -0.039 0.000 2.668 55 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 55 V C -0.117 175.966 176.094 -0.018 0.000 1.071 55 V CA -0.883 61.395 62.300 -0.036 0.000 0.894 55 V CB 1.814 33.605 31.823 -0.053 0.000 1.008 55 V HN 0.756 nan 8.190 nan 0.000 0.425 56 A N 4.095 126.907 122.820 -0.013 0.000 2.354 56 A HA 0.799 5.119 4.320 -0.000 0.000 0.281 56 A C 0.511 178.086 177.584 -0.014 0.000 1.174 56 A CA 0.229 52.258 52.037 -0.015 0.000 0.828 56 A CB 0.556 19.546 19.000 -0.017 0.000 1.099 56 A HN 1.438 nan 8.150 nan 0.000 0.516 57 A N 2.929 125.738 122.820 -0.019 0.000 2.362 57 A HA 0.574 4.894 4.320 -0.000 0.000 0.276 57 A C -0.120 177.432 177.584 -0.052 0.000 1.153 57 A CA -0.192 51.835 52.037 -0.017 0.000 0.813 57 A CB 0.198 19.191 19.000 -0.012 0.000 1.081 57 A HN 1.000 nan 8.150 nan 0.000 0.507 58 V N 2.299 122.173 119.914 -0.066 0.000 2.823 58 V HA 0.516 4.636 4.120 -0.000 0.000 0.312 58 V C -0.181 175.778 176.094 -0.226 0.000 1.072 58 V CA -0.614 61.563 62.300 -0.205 0.000 0.937 58 V CB 2.006 33.628 31.823 -0.336 0.000 1.013 58 V HN 1.007 nan 8.190 nan 0.000 0.430 59 E N 1.829 121.828 120.200 -0.336 0.000 2.234 59 E HA 0.610 4.960 4.350 -0.000 0.000 0.266 59 E C -1.647 174.749 176.600 -0.340 0.000 0.877 59 E CA -0.426 55.861 56.400 -0.188 0.000 0.758 59 E CB 1.629 31.284 29.700 -0.075 0.000 1.170 59 E HN 0.452 nan 8.360 nan 0.000 0.415 60 F N 1.360 121.313 119.950 0.005 0.000 2.452 60 F HA 0.298 4.825 4.527 -0.000 0.000 0.353 60 F C 1.683 177.484 175.800 0.003 0.000 1.089 60 F CA -0.511 57.491 58.000 0.004 0.000 1.080 60 F CB 0.496 39.499 39.000 0.004 0.000 1.399 60 F HN 0.556 nan 8.300 nan 0.000 0.492 61 E N 0.233 120.568 120.200 0.226 0.000 2.047 61 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 61 E C 1.254 177.912 176.600 0.097 0.000 0.987 61 E CA 1.458 57.928 56.400 0.117 0.000 0.799 61 E CB -0.254 29.502 29.700 0.093 0.000 0.752 61 E HN 0.581 nan 8.360 nan 0.000 0.449 62 D N 0.062 120.525 120.400 0.104 0.000 2.379 62 D HA -0.045 4.595 4.640 -0.000 0.000 0.243 62 D C 0.893 177.236 176.300 0.072 0.000 1.088 62 D CA 0.810 54.848 54.000 0.062 0.000 0.925 62 D CB -0.226 40.590 40.800 0.027 0.000 0.888 62 D HN 0.275 nan 8.370 nan 0.000 0.529 63 G N 1.111 109.973 108.800 0.104 0.000 2.249 63 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.273 63 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.273 63 G C -0.412 174.553 174.900 0.108 0.000 1.036 63 G CA 0.170 45.325 45.100 0.093 0.000 0.824 63 G HN 0.503 nan 8.290 nan 0.000 0.504 64 D N -0.248 120.254 120.400 0.171 0.000 2.359 64 D HA 0.445 5.085 4.640 -0.000 0.000 0.230 64 D C 0.650 177.112 176.300 0.269 0.000 1.118 64 D CA -0.630 53.466 54.000 0.159 0.000 0.844 64 D CB 0.685 41.524 40.800 0.065 0.000 1.059 64 D HN 0.215 nan 8.370 nan 0.000 0.493 65 R N 3.378 123.973 120.500 0.159 0.000 2.221 65 R HA 0.395 4.735 4.340 -0.000 0.000 0.327 65 R C -0.754 175.629 176.300 0.140 0.000 1.033 65 R CA -0.163 56.020 56.100 0.137 0.000 0.887 65 R CB 0.248 30.591 30.300 0.072 0.000 1.057 65 R HN 0.381 nan 8.270 nan 0.000 0.455 66 R N 3.860 124.468 120.500 0.181 0.000 2.604 66 R HA 0.395 4.735 4.340 -0.000 0.000 0.270 66 R C -0.854 175.519 176.300 0.121 0.000 1.052 66 R CA -0.851 55.341 56.100 0.153 0.000 0.902 66 R CB 1.652 32.068 30.300 0.194 0.000 1.233 66 R HN 0.378 nan 8.270 nan 0.000 0.455 67 L N 2.983 124.248 121.223 0.071 0.000 2.395 67 L HA 0.513 4.853 4.340 -0.000 0.000 0.269 67 L C -0.030 176.872 176.870 0.052 0.000 1.133 67 L CA -0.353 54.512 54.840 0.042 0.000 0.812 67 L CB 0.815 42.883 42.059 0.014 0.000 1.125 67 L HN 0.540 nan 8.230 nan 0.000 0.452 68 I N 2.369 122.962 120.570 0.040 0.000 2.769 68 I HA 0.221 4.391 4.170 -0.000 0.000 0.298 68 I C -0.623 175.504 176.117 0.017 0.000 1.128 68 I CA -0.901 60.429 61.300 0.050 0.000 1.031 68 I CB 2.197 40.261 38.000 0.105 0.000 1.235 68 I HN 0.348 nan 8.210 nan 0.000 0.423 69 L N 6.420 127.645 121.223 0.004 0.000 2.654 69 L HA 0.198 4.538 4.340 -0.000 0.000 0.271 69 L C -0.100 176.775 176.870 0.010 0.000 1.169 69 L CA 0.466 55.298 54.840 -0.014 0.000 0.947 69 L CB 0.018 42.059 42.059 -0.031 0.000 1.232 69 L HN 0.689 nan 8.230 nan 0.000 0.486 70 A N 8.519 131.337 122.820 -0.004 0.000 2.269 70 A HA 0.672 4.992 4.320 -0.000 0.000 0.302 70 A C -2.283 175.303 177.584 0.003 0.000 1.266 70 A CA -1.324 50.714 52.037 0.003 0.000 0.894 70 A CB 0.223 19.220 19.000 -0.006 0.000 1.147 70 A HN 0.645 nan 8.150 nan 0.000 0.537 71 P HA 0.192 nan 4.420 nan 0.000 0.275 71 P C -0.006 177.297 177.300 0.006 0.000 1.266 71 P CA -0.560 62.548 63.100 0.013 0.000 0.793 71 P CB 0.514 32.226 31.700 0.021 0.000 1.074 72 E N 0.313 120.516 120.200 0.006 0.000 2.404 72 E HA 0.301 4.651 4.350 -0.000 0.000 0.261 72 E C 0.082 176.683 176.600 0.002 0.000 1.074 72 E CA 0.062 56.464 56.400 0.002 0.000 0.917 72 E CB -0.345 29.356 29.700 0.002 0.000 0.965 72 E HN 0.686 nan 8.360 nan 0.000 0.433 73 G N 1.720 110.519 108.800 -0.000 0.000 2.438 73 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.272 73 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.272 73 G C -0.730 174.169 174.900 -0.003 0.000 0.991 73 G CA 0.165 45.264 45.100 -0.002 0.000 1.348 73 G HN 0.462 nan 8.290 nan 0.000 0.483 74 V N 1.353 121.264 119.914 -0.005 0.000 2.624 74 V HA 0.774 4.894 4.120 -0.000 0.000 0.294 74 V C 0.656 176.743 176.094 -0.012 0.000 1.077 74 V CA -0.021 62.273 62.300 -0.009 0.000 0.905 74 V CB 1.544 33.363 31.823 -0.007 0.000 1.025 74 V HN 1.298 nan 8.190 nan 0.000 0.440 75 G N 2.659 111.450 108.800 -0.015 0.000 2.644 75 G HA2 0.682 4.642 3.960 -0.000 0.000 0.307 75 G HA3 0.682 4.642 3.960 -0.000 0.000 0.307 75 G C -0.541 174.345 174.900 -0.023 0.000 1.250 75 G CA -0.825 44.265 45.100 -0.016 0.000 0.996 75 G HN 0.533 nan 8.290 nan 0.000 0.489 76 V N 0.606 120.508 119.914 -0.022 0.000 2.788 76 V HA 0.384 4.504 4.120 -0.000 0.000 0.307 76 V C 1.769 177.846 176.094 -0.028 0.000 1.069 76 V CA 1.895 64.179 62.300 -0.026 0.000 1.173 76 V CB 0.425 32.235 31.823 -0.021 0.000 0.925 76 V HN 1.955 nan 8.190 nan 0.000 0.492 77 G N 3.528 112.307 108.800 -0.036 0.000 2.383 77 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.229 77 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.229 77 G C 0.018 174.896 174.900 -0.037 0.000 1.089 77 G CA 0.146 45.226 45.100 -0.034 0.000 0.640 77 G HN 0.740 nan 8.290 nan 0.000 0.510 78 D N 1.394 121.773 120.400 -0.035 0.000 2.515 78 D HA 0.375 5.015 4.640 -0.000 0.000 0.230 78 D C 0.538 176.810 176.300 -0.047 0.000 1.181 78 D CA 0.875 54.855 54.000 -0.034 0.000 0.875 78 D CB 0.442 41.224 40.800 -0.030 0.000 1.213 78 D HN 0.525 nan 8.370 nan 0.000 0.478 79 E N 1.422 121.599 120.200 -0.039 0.000 2.145 79 E HA 0.290 4.640 4.350 -0.000 0.000 0.262 79 E C -0.840 175.738 176.600 -0.037 0.000 0.883 79 E CA -0.555 55.817 56.400 -0.046 0.000 0.748 79 E CB 0.554 30.235 29.700 -0.031 0.000 1.140 79 E HN 0.325 nan 8.360 nan 0.000 0.417 80 L N 3.125 124.314 121.223 -0.056 0.000 2.399 80 L HA 0.368 4.708 4.340 -0.000 0.000 0.266 80 L C 0.199 177.078 176.870 0.015 0.000 1.114 80 L CA -0.428 54.398 54.840 -0.023 0.000 0.804 80 L CB 1.243 43.282 42.059 -0.034 0.000 1.146 80 L HN 0.484 nan 8.230 nan 0.000 0.451 81 Q N 1.620 121.446 119.800 0.043 0.000 2.372 81 Q HA 0.611 4.951 4.340 -0.000 0.000 0.273 81 Q C -1.596 174.446 176.000 0.070 0.000 1.078 81 Q CA -0.741 55.101 55.803 0.065 0.000 0.806 81 Q CB 3.287 32.047 28.738 0.036 0.000 1.332 81 Q HN 0.309 nan 8.270 nan 0.000 0.435 82 V N 0.891 120.855 119.914 0.085 0.000 2.524 82 V HA 0.909 5.029 4.120 -0.000 0.000 0.297 82 V C 0.021 176.116 176.094 0.001 0.000 1.035 82 V CA -0.407 61.914 62.300 0.035 0.000 0.867 82 V CB 1.388 33.247 31.823 0.059 0.000 1.004 82 V HN 0.977 nan 8.190 nan 0.000 0.426 83 G N 2.424 111.210 108.800 -0.023 0.000 2.315 83 G HA2 0.350 4.310 3.960 -0.000 0.000 0.294 83 G HA3 0.350 4.310 3.960 -0.000 0.000 0.294 83 G C -0.016 174.871 174.900 -0.022 0.000 1.300 83 G CA 0.085 45.171 45.100 -0.023 0.000 0.843 83 G HN 0.427 nan 8.290 nan 0.000 0.527 84 V N 0.403 120.307 119.914 -0.016 0.000 2.759 84 V HA 0.037 4.157 4.120 -0.000 0.000 0.256 84 V C 1.917 178.010 176.094 -0.002 0.000 1.080 84 V CA 2.316 64.610 62.300 -0.009 0.000 1.101 84 V CB -0.184 31.636 31.823 -0.006 0.000 0.698 84 V HN 1.130 nan 8.190 nan 0.000 0.477 85 S N -1.067 114.632 115.700 -0.001 0.000 2.902 85 S HA 0.675 5.145 4.470 -0.000 0.000 0.250 85 S C 0.334 174.936 174.600 0.004 0.000 1.046 85 S CA 0.040 58.242 58.200 0.002 0.000 1.069 85 S CB 0.397 63.599 63.200 0.003 0.000 0.967 85 S HN 0.458 nan 8.310 nan 0.000 0.530 86 A N 1.710 124.532 122.820 0.004 0.000 2.346 86 A HA 0.466 4.786 4.320 -0.000 0.000 0.255 86 A C 0.753 178.341 177.584 0.006 0.000 1.113 86 A CA -0.275 51.766 52.037 0.007 0.000 0.798 86 A CB 0.094 19.098 19.000 0.008 0.000 1.073 86 A HN 0.575 nan 8.150 nan 0.000 0.502 87 E N -1.185 119.020 120.200 0.007 0.000 4.318 87 E HA 0.214 4.564 4.350 -0.000 0.000 0.486 87 E C -0.427 176.177 176.600 0.007 0.000 1.535 87 E CA 0.263 56.667 56.400 0.006 0.000 3.006 87 E CB 0.100 29.803 29.700 0.005 0.000 1.318 87 E HN 0.497 nan 8.360 nan 0.000 0.636 88 I N 0.356 120.929 120.570 0.006 0.000 2.913 88 I HA 0.279 4.449 4.170 -0.000 0.000 0.334 88 I C -0.569 175.553 176.117 0.009 0.000 1.449 88 I CA -0.254 61.051 61.300 0.009 0.000 0.867 88 I CB 0.827 38.831 38.000 0.007 0.000 1.918 88 I HN 0.249 nan 8.210 nan 0.000 0.556 89 A N 1.538 124.363 122.820 0.008 0.000 2.282 89 A HA 0.893 5.213 4.320 -0.000 0.000 0.324 89 A C -2.701 174.889 177.584 0.010 0.000 1.119 89 A CA -1.649 50.392 52.037 0.007 0.000 0.880 89 A CB 0.518 19.521 19.000 0.005 0.000 1.294 89 A HN 0.024 nan 8.150 nan 0.000 0.493 90 P HA 0.393 nan 4.420 nan 0.000 0.271 90 P C 0.814 178.122 177.300 0.013 0.000 1.226 90 P CA 1.568 64.676 63.100 0.013 0.000 0.765 90 P CB 0.982 32.688 31.700 0.010 0.000 0.835 91 G N 2.855 111.667 108.800 0.021 0.000 2.491 91 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.203 91 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.203 91 G C 0.377 175.295 174.900 0.030 0.000 1.052 91 G CA -0.536 44.579 45.100 0.024 0.000 0.675 91 G HN 0.503 nan 8.290 nan 0.000 0.504 92 N N 1.601 120.313 118.700 0.021 0.000 2.416 92 N HA 0.491 5.231 4.740 -0.000 0.000 0.246 92 N C -0.228 175.284 175.510 0.004 0.000 1.260 92 N CA 1.128 54.189 53.050 0.018 0.000 0.897 92 N CB 0.755 39.250 38.487 0.012 0.000 1.110 92 N HN 0.320 nan 8.380 nan 0.000 0.439 93 T N 2.373 116.913 114.554 -0.023 0.000 2.812 93 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 93 T C -0.535 174.098 174.700 -0.112 0.000 0.990 93 T CA -0.686 61.351 62.100 -0.104 0.000 0.960 93 T CB 0.223 68.950 68.868 -0.234 0.000 0.948 93 T HN 0.414 nan 8.240 nan 0.000 0.438 94 L N 0.932 122.096 121.223 -0.098 0.000 2.582 94 L HA 0.754 5.094 4.340 -0.000 0.000 0.257 94 L C -2.998 173.844 176.870 -0.047 0.000 0.974 94 L CA -2.838 51.963 54.840 -0.065 0.000 0.851 94 L CB 1.747 43.791 42.059 -0.025 0.000 1.424 94 L HN 0.251 nan 8.230 nan 0.000 0.412 95 P HA 0.025 nan 4.420 nan 0.000 0.266 95 P C 0.972 178.276 177.300 0.006 0.000 1.186 95 P CA -0.014 63.078 63.100 -0.014 0.000 0.767 95 P CB 1.121 32.818 31.700 -0.006 0.000 0.820 96 L N 2.570 123.792 121.223 -0.001 0.000 2.010 96 L HA -0.342 3.998 4.340 -0.000 0.000 0.219 96 L C 2.703 179.585 176.870 0.019 0.000 1.077 96 L CA 2.478 57.311 54.840 -0.012 0.000 0.773 96 L CB -1.255 40.767 42.059 -0.062 0.000 0.892 96 L HN 0.453 nan 8.230 nan 0.000 0.436 97 A N 0.011 122.842 122.820 0.018 0.000 1.873 97 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 97 A C 1.979 179.711 177.584 0.248 0.000 1.269 97 A CA 2.218 54.337 52.037 0.137 0.000 0.671 97 A CB -0.754 18.296 19.000 0.084 0.000 0.842 97 A HN 0.489 nan 8.150 nan 0.000 0.460 98 E N -0.099 120.170 120.200 0.115 0.000 2.501 98 E HA -0.074 4.276 4.350 -0.000 0.000 0.203 98 E C 0.214 176.863 176.600 0.082 0.000 1.072 98 E CA 0.310 56.756 56.400 0.077 0.000 0.885 98 E CB -0.429 29.294 29.700 0.037 0.000 0.813 98 E HN 0.524 nan 8.360 nan 0.000 0.556 99 I N 3.251 123.906 120.570 0.141 0.000 2.353 99 I HA 0.171 4.341 4.170 -0.000 0.000 0.293 99 I C -2.053 174.152 176.117 0.147 0.000 0.992 99 I CA -2.692 58.680 61.300 0.120 0.000 1.268 99 I CB 0.843 38.907 38.000 0.107 0.000 1.387 99 I HN -0.241 nan 8.210 nan 0.000 0.478 100 P HA 0.195 nan 4.420 nan 0.000 0.277 100 P C -0.153 177.191 177.300 0.073 0.000 1.240 100 P CA -0.380 62.721 63.100 0.000 0.000 0.798 100 P CB 1.155 32.847 31.700 -0.014 0.000 0.979 101 E N 0.697 120.929 120.200 0.054 0.000 2.718 101 E HA 0.112 4.462 4.350 -0.000 0.000 0.263 101 E C 1.229 177.864 176.600 0.058 0.000 1.434 101 E CA 0.264 56.728 56.400 0.105 0.000 1.106 101 E CB -0.439 29.317 29.700 0.093 0.000 1.029 101 E HN 0.735 nan 8.360 nan 0.000 0.631 102 G N -0.674 108.156 108.800 0.051 0.000 2.256 102 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.279 102 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.279 102 G C 0.151 175.069 174.900 0.029 0.000 0.998 102 G CA 0.696 45.815 45.100 0.032 0.000 0.720 102 G HN 0.215 nan 8.290 nan 0.000 0.521 103 V N 1.464 121.401 119.914 0.038 0.000 2.350 103 V HA 0.354 4.474 4.120 -0.000 0.000 0.276 103 V C -1.641 174.472 176.094 0.033 0.000 1.028 103 V CA -1.737 60.583 62.300 0.033 0.000 0.860 103 V CB 1.650 33.495 31.823 0.037 0.000 0.990 103 V HN 0.018 nan 8.190 nan 0.000 0.453 104 P HA 0.095 nan 4.420 nan 0.000 0.261 104 P C -0.677 176.642 177.300 0.032 0.000 1.183 104 P CA 0.533 63.648 63.100 0.025 0.000 0.761 104 P CB 0.486 32.198 31.700 0.020 0.000 0.785 105 V N 3.959 123.895 119.914 0.037 0.000 2.876 105 V HA 0.555 4.675 4.120 -0.000 0.000 0.312 105 V C 0.363 176.491 176.094 0.056 0.000 1.085 105 V CA -0.431 61.897 62.300 0.047 0.000 0.945 105 V CB 2.138 33.992 31.823 0.052 0.000 1.017 105 V HN 0.809 nan 8.190 nan 0.000 0.428 106 C N 1.430 120.770 119.300 0.066 0.000 3.161 106 C HA 0.764 5.224 4.460 -0.000 0.000 0.330 106 C C 0.623 175.669 174.990 0.093 0.000 1.396 106 C CA -0.938 58.122 59.018 0.070 0.000 1.536 106 C CB 1.084 28.854 27.740 0.050 0.000 1.978 106 C HN 1.027 nan 8.230 nan 0.000 0.454 107 N N -0.151 118.590 118.700 0.068 0.000 2.689 107 N HA -0.151 4.589 4.740 -0.000 0.000 0.263 107 N C -0.383 175.182 175.510 0.091 0.000 0.987 107 N CA 0.744 53.813 53.050 0.031 0.000 0.782 107 N CB -1.015 37.462 38.487 -0.017 0.000 0.903 107 N HN 0.741 nan 8.380 nan 0.000 0.547 108 V N 0.551 120.534 119.914 0.114 0.000 2.732 108 V HA 0.191 4.311 4.120 -0.000 0.000 0.297 108 V C 1.097 177.211 176.094 0.033 0.000 1.060 108 V CA -0.341 62.046 62.300 0.146 0.000 1.038 108 V CB 1.303 33.267 31.823 0.235 0.000 1.003 108 V HN 0.296 nan 8.190 nan 0.000 0.481 109 E N 1.461 121.690 120.200 0.047 0.000 2.283 109 E HA 0.309 4.659 4.350 -0.000 0.000 0.271 109 E C 0.558 177.117 176.600 -0.068 0.000 1.031 109 E CA -0.237 56.124 56.400 -0.065 0.000 0.868 109 E CB 1.620 31.330 29.700 0.017 0.000 1.094 109 E HN 0.644 nan 8.360 nan 0.000 0.401 110 S N 0.908 116.484 115.700 -0.205 0.000 2.444 110 S HA -0.005 4.465 4.470 -0.000 0.000 0.223 110 S C 0.741 175.355 174.600 0.023 0.000 1.054 110 S CA 0.098 58.278 58.200 -0.032 0.000 0.947 110 S CB 0.366 63.455 63.200 -0.185 0.000 0.850 110 S HN 0.381 nan 8.310 nan 0.000 0.527 111 S N 3.183 118.865 115.700 -0.030 0.000 2.433 111 S HA 0.519 4.989 4.470 -0.000 0.000 0.310 111 S C -2.921 171.675 174.600 -0.008 0.000 1.097 111 S CA -2.059 56.137 58.200 -0.007 0.000 1.103 111 S CB 1.258 64.448 63.200 -0.016 0.000 0.992 111 S HN 0.238 nan 8.310 nan 0.000 0.469 112 P HA 0.111 nan 4.420 nan 0.000 0.258 112 P C 0.851 178.153 177.300 0.003 0.000 1.172 112 P CA 1.294 64.398 63.100 0.007 0.000 0.762 112 P CB 0.032 31.736 31.700 0.006 0.000 0.764 113 G N 4.057 112.864 108.800 0.012 0.000 2.175 113 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 113 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 113 G C 0.548 175.449 174.900 0.002 0.000 0.982 113 G CA 0.368 45.475 45.100 0.012 0.000 0.641 113 G HN 0.570 nan 8.290 nan 0.000 0.527 114 D N -0.059 120.332 120.400 -0.016 0.000 2.371 114 D HA 0.351 4.991 4.640 -0.000 0.000 0.221 114 D C 1.987 178.251 176.300 -0.060 0.000 0.986 114 D CA 1.422 55.395 54.000 -0.046 0.000 0.899 114 D CB -0.513 40.240 40.800 -0.078 0.000 0.902 114 D HN 1.668 nan 8.370 nan 0.000 0.530 115 G N -1.212 107.570 108.800 -0.029 0.000 2.194 115 G HA2 0.063 4.023 3.960 -0.000 0.000 0.236 115 G HA3 0.063 4.023 3.960 -0.000 0.000 0.236 115 G C 0.724 175.474 174.900 -0.251 0.000 0.987 115 G CA 0.045 45.096 45.100 -0.081 0.000 0.635 115 G HN 1.427 nan 8.290 nan 0.000 0.520 116 G N -1.014 107.672 108.800 -0.190 0.000 3.069 116 G HA2 0.398 4.358 3.960 -0.000 0.000 0.686 116 G HA3 0.398 4.358 3.960 -0.000 0.000 0.686 116 G C 0.007 174.747 174.900 -0.266 0.000 1.161 116 G CA 0.546 45.498 45.100 -0.248 0.000 0.804 116 G HN 0.844 nan 8.290 nan 0.000 0.608 117 K N 0.867 121.057 120.400 -0.351 0.000 2.703 117 K HA 0.211 4.531 4.320 -0.000 0.000 0.196 117 K C 0.903 177.338 176.600 -0.275 0.000 1.457 117 K CA 0.317 56.350 56.287 -0.423 0.000 1.115 117 K CB 0.428 32.469 32.500 -0.764 0.000 1.661 117 K HN 0.459 nan 8.250 nan 0.000 0.552 118 F N 2.062 122.004 119.950 -0.014 0.000 2.380 118 F HA 0.428 4.955 4.527 -0.000 0.000 0.325 118 F C 0.817 176.613 175.800 -0.007 0.000 1.136 118 F CA -0.773 57.222 58.000 -0.008 0.000 1.171 118 F CB 0.550 39.550 39.000 -0.001 0.000 1.230 118 F HN 0.104 nan 8.300 nan 0.000 0.554 119 A N 2.752 125.699 122.820 0.213 0.000 1.658 119 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 119 A C 0.356 177.979 177.584 0.064 0.000 1.266 119 A CA 0.992 53.093 52.037 0.106 0.000 0.697 119 A CB -1.164 17.893 19.000 0.094 0.000 1.180 119 A HN 0.940 nan 8.150 nan 0.000 0.226 120 R N 0.477 120.999 120.500 0.037 0.000 2.433 120 R HA 0.576 4.916 4.340 -0.000 0.000 0.274 120 R C -0.266 176.027 176.300 -0.011 0.000 1.189 120 R CA 0.197 56.300 56.100 0.004 0.000 1.307 120 R CB -0.374 29.913 30.300 -0.021 0.000 1.385 120 R HN 1.847 nan 8.270 nan 0.000 0.752 121 A N 0.464 123.282 122.820 -0.002 0.000 2.469 121 A HA 0.662 4.982 4.320 -0.000 0.000 0.299 121 A C -0.216 177.362 177.584 -0.010 0.000 1.098 121 A CA -0.783 51.247 52.037 -0.012 0.000 0.737 121 A CB 1.731 20.729 19.000 -0.003 0.000 1.312 121 A HN 0.219 nan 8.150 nan 0.000 0.414 122 S N 0.611 116.300 115.700 -0.017 0.000 3.959 122 S HA 0.259 4.729 4.470 -0.000 0.000 0.473 122 S C 1.535 176.130 174.600 -0.009 0.000 1.041 122 S CA 1.751 59.942 58.200 -0.015 0.000 1.364 122 S CB -0.789 62.401 63.200 -0.016 0.000 0.851 122 S HN 2.421 nan 8.310 nan 0.000 0.543 123 G N 1.418 110.215 108.800 -0.006 0.000 2.304 123 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.252 123 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.252 123 G C 0.384 175.285 174.900 0.002 0.000 1.014 123 G CA 0.073 45.171 45.100 -0.003 0.000 0.619 123 G HN 1.579 nan 8.290 nan 0.000 0.525 124 V N 0.031 119.948 119.914 0.005 0.000 3.139 124 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 124 V C -0.004 176.100 176.094 0.016 0.000 1.095 124 V CA 0.218 62.525 62.300 0.011 0.000 1.160 124 V CB 1.375 33.207 31.823 0.016 0.000 1.003 124 V HN 1.572 nan 8.190 nan 0.000 0.489 125 N N 1.579 120.290 118.700 0.017 0.000 2.308 125 N HA 0.763 5.503 4.740 -0.000 0.000 0.283 125 N C -0.748 174.775 175.510 0.022 0.000 1.105 125 N CA -0.129 52.934 53.050 0.022 0.000 0.840 125 N CB 1.963 40.460 38.487 0.018 0.000 1.633 125 N HN 1.111 nan 8.380 nan 0.000 0.476 126 A N 0.668 123.506 122.820 0.031 0.000 2.274 126 A HA 0.752 5.072 4.320 -0.000 0.000 0.297 126 A C -0.628 176.967 177.584 0.019 0.000 1.191 126 A CA -0.180 51.872 52.037 0.025 0.000 0.889 126 A CB 0.660 19.687 19.000 0.045 0.000 1.294 126 A HN 0.725 nan 8.150 nan 0.000 0.506 127 Q N -0.573 119.235 119.800 0.012 0.000 2.309 127 Q HA 0.466 4.806 4.340 -0.000 0.000 0.254 127 Q C -1.944 174.063 176.000 0.012 0.000 0.938 127 Q CA -0.338 55.473 55.803 0.013 0.000 0.789 127 Q CB 1.301 30.043 28.738 0.007 0.000 1.313 127 Q HN 0.647 nan 8.270 nan 0.000 0.438 128 L N 5.461 126.698 121.223 0.024 0.000 2.369 128 L HA 0.329 4.669 4.340 -0.000 0.000 0.279 128 L C -0.659 176.234 176.870 0.037 0.000 1.108 128 L CA 0.742 55.595 54.840 0.022 0.000 0.852 128 L CB 0.190 42.274 42.059 0.041 0.000 1.169 128 L HN 1.000 nan 8.230 nan 0.000 0.452 129 L N 2.438 123.675 121.223 0.023 0.000 2.488 129 L HA 0.257 4.597 4.340 -0.000 0.000 0.186 129 L C 0.529 177.438 176.870 0.065 0.000 1.124 129 L CA 0.154 55.017 54.840 0.037 0.000 0.838 129 L CB -0.034 42.034 42.059 0.015 0.000 1.107 129 L HN 0.496 nan 8.230 nan 0.000 0.494 130 T N -0.805 113.770 114.554 0.034 0.000 2.867 130 T HA 0.423 4.773 4.350 -0.000 0.000 0.282 130 T C -1.055 173.656 174.700 0.018 0.000 1.000 130 T CA -0.298 61.834 62.100 0.052 0.000 1.042 130 T CB 1.484 70.365 68.868 0.022 0.000 0.973 130 T HN 0.027 nan 8.240 nan 0.000 0.465 131 H N 0.998 120.071 119.070 0.005 0.000 2.616 131 H HA 0.725 5.281 4.556 -0.000 0.000 0.353 131 H C -0.246 175.085 175.328 0.005 0.000 1.170 131 H CA -0.207 55.844 56.048 0.006 0.000 1.212 131 H CB 1.412 31.177 29.762 0.005 0.000 1.653 131 H HN 0.545 nan 8.280 nan 0.000 0.537 132 D N -0.670 119.786 120.400 0.094 0.000 2.769 132 D HA 0.111 4.751 4.640 -0.000 0.000 0.309 132 D C 0.216 176.544 176.300 0.048 0.000 1.315 132 D CA -0.526 53.509 54.000 0.058 0.000 0.780 132 D CB 1.264 42.078 40.800 0.022 0.000 1.312 132 D HN 0.564 nan 8.370 nan 0.000 0.437 133 R N -0.016 120.504 120.500 0.034 0.000 2.200 133 R HA 0.175 4.515 4.340 -0.000 0.000 0.208 133 R C 1.187 177.496 176.300 0.015 0.000 1.033 133 R CA 0.673 56.790 56.100 0.027 0.000 1.000 133 R CB 0.332 30.646 30.300 0.022 0.000 0.906 133 R HN 0.298 nan 8.270 nan 0.000 0.462 134 N N -0.205 118.500 118.700 0.009 0.000 2.742 134 N HA 0.009 4.749 4.740 -0.000 0.000 0.233 134 N C 0.220 175.726 175.510 -0.007 0.000 1.033 134 N CA 0.181 53.233 53.050 0.003 0.000 0.993 134 N CB 0.230 38.719 38.487 0.004 0.000 1.544 134 N HN -0.091 nan 8.380 nan 0.000 0.459 135 V N 1.137 121.045 119.914 -0.010 0.000 2.539 135 V HA 0.705 4.825 4.120 -0.000 0.000 0.292 135 V C -0.966 175.096 176.094 -0.052 0.000 1.045 135 V CA -0.463 61.824 62.300 -0.022 0.000 0.945 135 V CB 1.268 33.083 31.823 -0.014 0.000 0.993 135 V HN 0.323 nan 8.190 nan 0.000 0.464 136 A N 6.277 129.056 122.820 -0.069 0.000 2.893 136 A HA 0.601 4.921 4.320 -0.000 0.000 0.333 136 A C -0.604 176.930 177.584 -0.082 0.000 1.152 136 A CA -0.422 51.538 52.037 -0.129 0.000 0.782 136 A CB 0.594 19.499 19.000 -0.160 0.000 1.108 136 A HN 0.878 nan 8.150 nan 0.000 0.469 137 V N 1.917 121.794 119.914 -0.062 0.000 2.540 137 V HA 0.145 4.265 4.120 -0.000 0.000 0.297 137 V C 0.172 176.242 176.094 -0.041 0.000 1.024 137 V CA 0.400 62.675 62.300 -0.041 0.000 1.105 137 V CB 0.868 32.676 31.823 -0.026 0.000 0.938 137 V HN 0.498 nan 8.190 nan 0.000 0.482 138 V N 5.595 125.485 119.914 -0.041 0.000 2.483 138 V HA 0.345 4.465 4.120 -0.000 0.000 0.297 138 V C 0.095 176.160 176.094 -0.049 0.000 1.027 138 V CA -1.038 61.242 62.300 -0.034 0.000 0.855 138 V CB 1.732 33.543 31.823 -0.021 0.000 0.995 138 V HN 0.854 nan 8.190 nan 0.000 0.424 139 K N 5.513 125.892 120.400 -0.035 0.000 2.250 139 K HA 0.457 4.777 4.320 -0.000 0.000 0.285 139 K C -0.357 176.214 176.600 -0.048 0.000 1.097 139 K CA -0.396 55.865 56.287 -0.042 0.000 0.913 139 K CB 0.301 32.786 32.500 -0.024 0.000 1.179 139 K HN 0.597 nan 8.250 nan 0.000 0.462 140 L N 6.097 127.270 121.223 -0.083 0.000 2.476 140 L HA 0.100 4.440 4.340 -0.000 0.000 0.264 140 L C -0.933 175.907 176.870 -0.050 0.000 1.224 140 L CA -1.427 53.360 54.840 -0.087 0.000 0.821 140 L CB 0.345 42.296 42.059 -0.180 0.000 1.101 140 L HN 0.613 nan 8.230 nan 0.000 0.488 141 P HA -0.170 nan 4.420 nan 0.000 0.219 141 P C 1.303 178.593 177.300 -0.017 0.000 1.146 141 P CA 1.463 64.556 63.100 -0.013 0.000 0.808 141 P CB 0.062 31.764 31.700 0.003 0.000 0.779 142 S N -1.490 114.193 115.700 -0.029 0.000 2.474 142 S HA 0.125 4.595 4.470 -0.000 0.000 0.235 142 S C 1.801 176.385 174.600 -0.026 0.000 0.997 142 S CA 1.228 59.413 58.200 -0.025 0.000 0.949 142 S CB -1.094 62.086 63.200 -0.034 0.000 0.766 142 S HN 0.346 nan 8.310 nan 0.000 0.517 143 G N 0.853 109.632 108.800 -0.034 0.000 2.307 143 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.210 143 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.210 143 G C -0.079 174.796 174.900 -0.041 0.000 1.005 143 G CA 0.056 45.138 45.100 -0.030 0.000 0.634 143 G HN 0.758 nan 8.290 nan 0.000 0.496 144 E N 1.290 121.456 120.200 -0.057 0.000 2.436 144 E HA 0.317 4.667 4.350 -0.000 0.000 0.262 144 E C 0.362 176.915 176.600 -0.079 0.000 1.063 144 E CA -0.044 56.315 56.400 -0.069 0.000 0.944 144 E CB 0.139 29.784 29.700 -0.090 0.000 0.950 144 E HN 0.170 nan 8.360 nan 0.000 0.444 145 M N 3.970 123.529 119.600 -0.067 0.000 2.206 145 M HA 0.209 4.689 4.480 -0.000 0.000 0.353 145 M C -0.545 175.707 176.300 -0.079 0.000 1.242 145 M CA -0.616 54.646 55.300 -0.063 0.000 1.179 145 M CB 0.193 32.769 32.600 -0.041 0.000 1.374 145 M HN 0.254 nan 8.290 nan 0.000 0.427 146 K N 3.380 123.713 120.400 -0.111 0.000 2.285 146 K HA 0.283 4.603 4.320 -0.000 0.000 0.286 146 K C -0.362 176.197 176.600 -0.069 0.000 1.072 146 K CA -0.017 56.194 56.287 -0.126 0.000 0.913 146 K CB 0.604 32.956 32.500 -0.247 0.000 1.067 146 K HN 0.429 nan 8.250 nan 0.000 0.479 147 R N 4.560 125.034 120.500 -0.044 0.000 2.248 147 R HA 0.313 4.653 4.340 -0.000 0.000 0.328 147 R C -0.408 175.889 176.300 -0.005 0.000 1.067 147 R CA -0.276 55.810 56.100 -0.024 0.000 0.924 147 R CB 0.343 30.633 30.300 -0.017 0.000 1.013 147 R HN 0.432 nan 8.270 nan 0.000 0.454 148 L N 1.288 122.509 121.223 -0.005 0.000 2.341 148 L HA 0.288 4.628 4.340 -0.000 0.000 0.267 148 L C 0.038 176.909 176.870 0.002 0.000 1.009 148 L CA -1.074 53.777 54.840 0.019 0.000 0.819 148 L CB 1.965 44.051 42.059 0.046 0.000 1.323 148 L HN 0.512 nan 8.230 nan 0.000 0.425 149 D N 3.590 123.999 120.400 0.016 0.000 2.417 149 D HA 0.029 4.669 4.640 -0.000 0.000 0.250 149 D C -1.606 174.689 176.300 -0.007 0.000 1.166 149 D CA -1.254 52.749 54.000 0.005 0.000 0.881 149 D CB 1.579 42.387 40.800 0.014 0.000 1.164 149 D HN 0.260 nan 8.370 nan 0.000 0.467 150 P HA -0.158 nan 4.420 nan 0.000 0.228 150 P C 0.915 178.207 177.300 -0.013 0.000 1.151 150 P CA 0.719 63.796 63.100 -0.038 0.000 0.770 150 P CB 0.496 32.175 31.700 -0.035 0.000 0.786 151 Q N -0.655 119.143 119.800 -0.003 0.000 2.451 151 Q HA 0.053 4.393 4.340 -0.000 0.000 0.206 151 Q C 0.239 176.240 176.000 0.002 0.000 0.947 151 Q CA 0.135 55.938 55.803 0.000 0.000 0.937 151 Q CB -1.028 27.711 28.738 0.002 0.000 1.025 151 Q HN 0.144 nan 8.270 nan 0.000 0.511 152 C N 2.537 121.843 119.300 0.009 0.000 2.624 152 C HA 0.256 4.716 4.460 -0.000 0.000 0.397 152 C C 0.410 175.412 174.990 0.019 0.000 1.331 152 C CA -0.541 58.490 59.018 0.022 0.000 1.716 152 C CB -0.801 26.965 27.740 0.042 0.000 2.452 152 C HN 0.373 nan 8.230 nan 0.000 0.586 153 R N 2.391 122.899 120.500 0.013 0.000 2.641 153 R HA 0.577 4.917 4.340 -0.000 0.000 0.269 153 R C 0.093 176.405 176.300 0.021 0.000 1.074 153 R CA 0.032 56.110 56.100 -0.037 0.000 1.133 153 R CB 0.487 30.704 30.300 -0.138 0.000 1.029 153 R HN 0.843 nan 8.270 nan 0.000 0.488 154 A N 0.912 123.718 122.820 -0.023 0.000 2.588 154 A HA 0.591 4.911 4.320 -0.000 0.000 0.290 154 A C -1.077 176.526 177.584 0.032 0.000 1.136 154 A CA -0.703 51.385 52.037 0.085 0.000 0.681 154 A CB 2.090 21.137 19.000 0.080 0.000 1.282 154 A HN 0.542 nan 8.150 nan 0.000 0.421 155 T N 1.082 115.697 114.554 0.102 0.000 2.856 155 T HA 0.574 4.924 4.350 -0.000 0.000 0.283 155 T C -0.188 174.547 174.700 0.058 0.000 1.008 155 T CA -0.172 61.974 62.100 0.077 0.000 0.997 155 T CB 0.889 69.838 68.868 0.135 0.000 0.992 155 T HN 0.458 nan 8.240 nan 0.000 0.454 156 I N 2.461 123.054 120.570 0.040 0.000 2.474 156 I HA 0.549 4.719 4.170 -0.000 0.000 0.287 156 I C 1.068 177.204 176.117 0.031 0.000 1.048 156 I CA 0.353 61.674 61.300 0.034 0.000 1.383 156 I CB 0.634 38.650 38.000 0.025 0.000 1.412 156 I HN 0.951 nan 8.210 nan 0.000 0.531 157 G N 4.310 113.127 108.800 0.028 0.000 2.541 157 G HA2 0.000 3.960 3.960 -0.000 0.000 0.686 157 G HA3 0.000 3.960 3.960 -0.000 0.000 0.686 157 G C -0.877 174.038 174.900 0.024 0.000 1.286 157 G CA -0.487 44.626 45.100 0.023 0.000 0.894 157 G HN 0.848 nan 8.290 nan 0.000 0.575 158 V N -1.347 118.578 119.914 0.018 0.000 2.617 158 V HA 0.816 4.936 4.120 -0.000 0.000 0.298 158 V C 1.119 177.221 176.094 0.013 0.000 1.048 158 V CA -0.616 61.694 62.300 0.016 0.000 0.964 158 V CB 1.420 33.249 31.823 0.011 0.000 1.004 158 V HN 1.502 nan 8.190 nan 0.000 0.466 159 V N 4.106 124.028 119.914 0.013 0.000 2.901 159 V HA 0.355 4.475 4.120 -0.000 0.000 0.307 159 V C 1.327 177.421 176.094 0.000 0.000 1.084 159 V CA 0.804 63.107 62.300 0.006 0.000 1.184 159 V CB 0.344 32.168 31.823 0.001 0.000 0.941 159 V HN 1.431 nan 8.190 nan 0.000 0.493 160 A N 3.494 126.311 122.820 -0.004 0.000 2.281 160 A HA 0.548 4.868 4.320 -0.000 0.000 0.271 160 A C 1.654 179.233 177.584 -0.008 0.000 1.196 160 A CA 0.256 52.290 52.037 -0.005 0.000 0.807 160 A CB -0.748 18.248 19.000 -0.007 0.000 1.138 160 A HN 2.305 nan 8.150 nan 0.000 0.506 161 G N -1.838 106.959 108.800 -0.006 0.000 2.187 161 G HA2 0.026 3.986 3.960 -0.000 0.000 0.261 161 G HA3 0.026 3.986 3.960 -0.000 0.000 0.261 161 G C 0.916 175.810 174.900 -0.010 0.000 1.000 161 G CA 0.949 46.046 45.100 -0.006 0.000 0.718 161 G HN 1.941 nan 8.290 nan 0.000 0.519 162 G N -1.470 107.325 108.800 -0.009 0.000 2.559 162 G HA2 0.499 4.459 3.960 -0.000 0.000 0.235 162 G HA3 0.499 4.459 3.960 -0.000 0.000 0.235 162 G C 1.473 176.364 174.900 -0.016 0.000 1.266 162 G CA 1.309 46.402 45.100 -0.011 0.000 0.847 162 G HN 1.920 nan 8.290 nan 0.000 0.583 163 G N 0.721 109.510 108.800 -0.020 0.000 2.157 163 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.248 163 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.248 163 G C 1.302 176.177 174.900 -0.042 0.000 0.979 163 G CA 0.926 46.010 45.100 -0.027 0.000 0.650 163 G HN 0.904 nan 8.290 nan 0.000 0.529 164 R N 0.001 120.475 120.500 -0.044 0.000 2.091 164 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 164 R C 2.399 178.634 176.300 -0.107 0.000 1.136 164 R CA 2.164 58.224 56.100 -0.066 0.000 0.959 164 R CB -0.598 29.672 30.300 -0.049 0.000 0.856 164 R HN 0.343 nan 8.270 nan 0.000 0.437 165 T N 1.267 115.770 114.554 -0.086 0.000 3.025 165 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 165 T C 0.785 175.426 174.700 -0.099 0.000 1.126 165 T CA 1.227 63.269 62.100 -0.097 0.000 1.105 165 T CB -0.203 68.636 68.868 -0.047 0.000 0.884 165 T HN 0.369 nan 8.240 nan 0.000 0.522 166 D N 0.953 121.303 120.400 -0.083 0.000 2.123 166 D HA -0.006 4.634 4.640 -0.000 0.000 0.200 166 D C 1.133 177.384 176.300 -0.082 0.000 0.976 166 D CA 0.896 54.855 54.000 -0.067 0.000 0.831 166 D CB 0.058 40.829 40.800 -0.048 0.000 0.974 166 D HN 0.375 nan 8.370 nan 0.000 0.469 167 K N 2.207 122.539 120.400 -0.114 0.000 2.276 167 K HA 0.176 4.496 4.320 -0.000 0.000 0.283 167 K C -2.325 174.165 176.600 -0.183 0.000 1.044 167 K CA -1.393 54.823 56.287 -0.119 0.000 0.944 167 K CB 1.275 33.706 32.500 -0.115 0.000 1.012 167 K HN -0.112 nan 8.250 nan 0.000 0.472 168 P HA 0.019 nan 4.420 nan 0.000 0.274 168 P C 0.073 177.307 177.300 -0.112 0.000 1.237 168 P CA -0.132 62.909 63.100 -0.099 0.000 0.793 168 P CB 0.461 32.159 31.700 -0.004 0.000 0.977 169 F N 0.214 120.172 119.950 0.014 0.000 2.407 169 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 169 F C 2.105 177.920 175.800 0.025 0.000 1.097 169 F CA 0.856 58.864 58.000 0.012 0.000 1.422 169 F CB -0.142 38.858 39.000 0.001 0.000 1.067 169 F HN 0.045 nan 8.300 nan 0.000 0.539 170 V N -1.575 118.455 119.914 0.193 0.000 0.558 170 V HA -0.438 3.682 4.120 -0.000 0.000 0.092 170 V C 0.276 176.449 176.094 0.132 0.000 2.022 170 V CA 2.276 64.653 62.300 0.128 0.000 3.478 170 V CB -1.455 30.423 31.823 0.092 0.000 0.770 170 V HN 0.449 nan 8.190 nan 0.000 0.801 171 K N 0.211 120.699 120.400 0.146 0.000 2.385 171 K HA 0.908 5.228 4.320 -0.000 0.000 0.248 171 K C 0.751 177.425 176.600 0.124 0.000 0.955 171 K CA -0.161 56.199 56.287 0.121 0.000 0.816 171 K CB 2.509 35.067 32.500 0.096 0.000 1.250 171 K HN 0.455 nan 8.250 nan 0.000 0.434 172 A N 2.414 125.314 122.820 0.135 0.000 1.903 172 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 172 A C 2.112 179.762 177.584 0.111 0.000 1.191 172 A CA 2.459 54.615 52.037 0.198 0.000 0.638 172 A CB -1.723 17.436 19.000 0.265 0.000 0.823 172 A HN 1.024 nan 8.150 nan 0.000 0.451 173 G N 0.028 108.877 108.800 0.081 0.000 2.556 173 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.220 173 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.220 173 G C 1.422 176.362 174.900 0.066 0.000 1.156 173 G CA 1.369 46.481 45.100 0.020 0.000 0.766 173 G HN 0.579 nan 8.290 nan 0.000 0.583 174 N N 0.490 119.269 118.700 0.132 0.000 2.120 174 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 174 N C 2.138 177.602 175.510 -0.076 0.000 1.024 174 N CA 0.869 54.032 53.050 0.189 0.000 0.852 174 N CB -0.300 38.365 38.487 0.296 0.000 1.003 174 N HN 0.136 nan 8.380 nan 0.000 0.424 175 K N 0.844 120.991 120.400 -0.422 0.000 2.032 175 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 175 K C 1.956 177.969 176.600 -0.979 0.000 1.048 175 K CA 1.144 56.805 56.287 -1.044 0.000 0.927 175 K CB -0.709 31.134 32.500 -1.095 0.000 0.712 175 K HN 0.406 nan 8.250 nan 0.000 0.441 176 H N 0.241 118.778 119.070 -0.888 0.000 2.265 176 H HA -0.177 4.379 4.556 -0.000 0.000 0.293 176 H C 2.064 177.123 175.328 -0.450 0.000 1.089 176 H CA 2.438 58.088 56.048 -0.664 0.000 1.244 176 H CB -0.108 29.434 29.762 -0.367 0.000 1.355 176 H HN 0.331 nan 8.280 nan 0.000 0.485 177 H N 0.136 119.189 119.070 -0.027 0.000 2.387 177 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 177 H C 2.365 177.623 175.328 -0.116 0.000 1.099 177 H CA 1.597 57.637 56.048 -0.013 0.000 1.315 177 H CB -0.191 29.609 29.762 0.063 0.000 1.380 177 H HN 0.459 nan 8.280 nan 0.000 0.513 178 K N 0.158 120.513 120.400 -0.074 0.000 2.031 178 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 178 K C 2.182 178.683 176.600 -0.165 0.000 1.049 178 K CA 0.917 57.159 56.287 -0.076 0.000 0.939 178 K CB 0.051 32.508 32.500 -0.072 0.000 0.717 178 K HN -0.024 nan 8.250 nan 0.000 0.438 179 M N 1.771 121.155 119.600 -0.360 0.000 2.108 179 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 179 M C 1.902 178.085 176.300 -0.196 0.000 1.066 179 M CA 1.629 56.737 55.300 -0.321 0.000 1.107 179 M CB -0.254 32.040 32.600 -0.509 0.000 1.356 179 M HN 0.042 nan 8.290 nan 0.000 0.406 180 K N -0.557 119.696 120.400 -0.246 0.000 2.360 180 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 180 K C 0.740 177.303 176.600 -0.062 0.000 1.046 180 K CA 1.294 57.479 56.287 -0.170 0.000 0.940 180 K CB -0.066 32.312 32.500 -0.202 0.000 0.748 180 K HN 0.353 nan 8.250 nan 0.000 0.465 181 A N 0.794 123.601 122.820 -0.021 0.000 2.610 181 A HA 0.242 4.562 4.320 -0.000 0.000 0.286 181 A C -0.412 177.243 177.584 0.118 0.000 1.306 181 A CA -0.527 51.548 52.037 0.064 0.000 0.942 181 A CB 0.158 19.220 19.000 0.103 0.000 1.112 181 A HN 0.024 nan 8.150 nan 0.000 0.527 182 R N -1.683 118.852 120.500 0.058 0.000 2.817 182 R HA 0.461 4.801 4.340 -0.000 0.000 0.268 182 R C -0.001 176.335 176.300 0.060 0.000 1.027 182 R CA -0.350 55.804 56.100 0.090 0.000 0.928 182 R CB 1.096 31.423 30.300 0.045 0.000 1.228 182 R HN 0.171 nan 8.270 nan 0.000 0.469 183 G N 0.775 109.627 108.800 0.088 0.000 3.209 183 G HA2 0.354 4.314 3.960 -0.000 0.000 0.274 183 G HA3 0.354 4.314 3.960 -0.000 0.000 0.274 183 G C -0.684 174.274 174.900 0.097 0.000 0.850 183 G CA 0.234 45.384 45.100 0.082 0.000 1.907 183 G HN 0.276 nan 8.290 nan 0.000 0.591 184 T N 0.232 114.825 114.554 0.066 0.000 2.982 184 T HA 0.320 4.670 4.350 -0.000 0.000 0.321 184 T C -0.685 174.039 174.700 0.040 0.000 1.229 184 T CA -0.817 61.337 62.100 0.090 0.000 1.044 184 T CB 2.307 71.228 68.868 0.088 0.000 1.184 184 T HN 0.344 nan 8.240 nan 0.000 0.477 185 K N 1.972 122.396 120.400 0.041 0.000 2.276 185 K HA 0.528 4.848 4.320 -0.000 0.000 0.285 185 K C -1.532 175.134 176.600 0.109 0.000 1.062 185 K CA -0.492 55.761 56.287 -0.057 0.000 0.918 185 K CB 0.478 32.879 32.500 -0.165 0.000 1.055 185 K HN 0.648 nan 8.250 nan 0.000 0.477 186 W N 6.972 128.207 121.300 -0.109 0.000 3.217 186 W HA 0.456 5.116 4.660 -0.000 0.000 0.323 186 W C -2.234 174.237 176.519 -0.081 0.000 1.216 186 W CA -1.556 55.738 57.345 -0.085 0.000 1.194 186 W CB 1.046 30.444 29.460 -0.104 0.000 1.397 186 W HN 0.629 nan 8.180 nan 0.000 0.537 187 P HA 0.250 nan 4.420 nan 0.000 0.282 187 P C -1.166 175.782 177.300 -0.587 0.000 1.286 187 P CA -0.026 62.183 63.100 -1.484 0.000 0.777 187 P CB 0.751 31.654 31.700 -1.329 0.000 1.184 188 N N -0.609 117.824 118.700 -0.444 0.000 2.443 188 N HA 0.281 5.020 4.740 -0.000 0.000 0.269 188 N C -0.785 174.631 175.510 -0.156 0.000 0.985 188 N CA -0.406 52.532 53.050 -0.187 0.000 0.921 188 N CB 1.868 40.313 38.487 -0.070 0.000 1.195 188 N HN 0.085 nan 8.380 nan 0.000 0.492 189 V N 2.869 122.708 119.914 -0.126 0.000 2.546 189 V HA 0.294 4.414 4.120 -0.000 0.000 0.284 189 V C 0.714 176.750 176.094 -0.096 0.000 1.050 189 V CA -0.605 61.632 62.300 -0.106 0.000 0.981 189 V CB 0.808 32.576 31.823 -0.092 0.000 0.990 189 V HN 0.459 nan 8.190 nan 0.000 0.474 190 R N 3.048 123.499 120.500 -0.082 0.000 2.438 190 R HA 0.343 4.683 4.340 -0.000 0.000 0.287 190 R C 1.568 177.785 176.300 -0.139 0.000 1.077 190 R CA 0.478 56.528 56.100 -0.083 0.000 1.034 190 R CB 0.439 30.718 30.300 -0.035 0.000 0.993 190 R HN 0.894 nan 8.270 nan 0.000 0.459 191 G N 1.355 109.982 108.800 -0.288 0.000 2.491 191 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 191 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 191 G C 1.140 175.992 174.900 -0.080 0.000 1.180 191 G CA 0.772 45.555 45.100 -0.528 0.000 0.774 191 G HN 0.415 nan 8.290 nan 0.000 0.562 192 V N 1.179 121.123 119.914 0.050 0.000 3.099 192 V HA -0.067 4.053 4.120 -0.000 0.000 0.269 192 V C 2.721 178.831 176.094 0.027 0.000 1.150 192 V CA 1.692 64.032 62.300 0.066 0.000 1.165 192 V CB -0.485 31.357 31.823 0.032 0.000 0.756 192 V HN 0.536 nan 8.190 nan 0.000 0.527 193 A N -1.551 121.269 122.820 -0.002 0.000 2.390 193 A HA 0.453 4.773 4.320 -0.000 0.000 0.232 193 A C 0.941 178.524 177.584 -0.003 0.000 1.233 193 A CA -0.095 51.940 52.037 -0.004 0.000 0.907 193 A CB 0.031 19.019 19.000 -0.021 0.000 0.967 193 A HN 0.466 nan 8.150 nan 0.000 0.512 194 M N -0.157 119.446 119.600 0.004 0.000 2.649 194 M HA 0.338 4.818 4.480 -0.000 0.000 0.294 194 M C -0.441 175.881 176.300 0.037 0.000 1.206 194 M CA -0.804 54.505 55.300 0.016 0.000 0.928 194 M CB 0.307 32.919 32.600 0.019 0.000 1.571 194 M HN 0.043 nan 8.290 nan 0.000 0.501 195 N N 0.219 118.940 118.700 0.035 0.000 2.483 195 N HA 0.254 4.994 4.740 -0.000 0.000 0.269 195 N C 0.660 176.198 175.510 0.047 0.000 1.209 195 N CA 0.074 53.145 53.050 0.034 0.000 0.969 195 N CB 1.361 39.862 38.487 0.023 0.000 1.173 195 N HN 0.783 nan 8.380 nan 0.000 0.475 196 A N 1.527 124.370 122.820 0.039 0.000 1.884 196 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 196 A C 2.150 179.751 177.584 0.028 0.000 1.197 196 A CA 2.067 54.126 52.037 0.037 0.000 0.637 196 A CB -1.052 17.963 19.000 0.024 0.000 0.827 196 A HN 0.520 nan 8.150 nan 0.000 0.450 197 V N 0.362 120.288 119.914 0.019 0.000 2.439 197 V HA -0.290 3.830 4.120 -0.000 0.000 0.253 197 V C 1.705 177.807 176.094 0.013 0.000 1.074 197 V CA 2.929 65.235 62.300 0.010 0.000 1.076 197 V CB -0.615 31.214 31.823 0.009 0.000 0.664 197 V HN 0.605 nan 8.190 nan 0.000 0.461 198 D N -2.136 118.285 120.400 0.034 0.000 2.305 198 D HA 0.127 4.767 4.640 -0.000 0.000 0.206 198 D C 0.508 176.868 176.300 0.099 0.000 0.974 198 D CA 0.664 54.695 54.000 0.052 0.000 0.871 198 D CB 0.280 41.113 40.800 0.055 0.000 0.947 198 D HN 0.718 nan 8.370 nan 0.000 0.516 199 H N -1.335 117.716 119.070 -0.033 0.000 3.086 199 H HA 0.152 4.708 4.556 -0.000 0.000 0.353 199 H C -2.131 173.158 175.328 -0.065 0.000 1.134 199 H CA -1.032 54.974 56.048 -0.069 0.000 1.248 199 H CB 2.310 32.037 29.762 -0.059 0.000 1.878 199 H HN -0.321 nan 8.280 nan 0.000 0.527 200 P HA -0.138 nan 4.420 nan 0.000 0.224 200 P C 0.586 177.948 177.300 0.104 0.000 1.142 200 P CA 1.385 64.332 63.100 -0.256 0.000 0.778 200 P CB 0.064 31.512 31.700 -0.419 0.000 0.764 201 F N -0.787 119.271 119.950 0.180 0.000 2.695 201 F HA 0.269 4.796 4.527 -0.000 0.000 0.303 201 F C 1.817 177.659 175.800 0.071 0.000 1.091 201 F CA -0.729 57.364 58.000 0.156 0.000 1.300 201 F CB 0.304 39.447 39.000 0.239 0.000 1.071 201 F HN -0.107 nan 8.300 nan 0.000 0.578 202 G N 0.573 109.534 108.800 0.269 0.000 2.606 202 G HA2 0.442 4.402 3.960 -0.000 0.000 0.252 202 G HA3 0.442 4.402 3.960 -0.000 0.000 0.252 202 G C 0.295 175.234 174.900 0.066 0.000 1.206 202 G CA 0.525 45.707 45.100 0.136 0.000 0.861 202 G HN 0.471 nan 8.290 nan 0.000 0.561 203 G N -1.150 107.675 108.800 0.042 0.000 2.500 203 G HA2 0.556 4.516 3.960 -0.000 0.000 0.209 203 G HA3 0.556 4.516 3.960 -0.000 0.000 0.209 203 G C 0.595 175.509 174.900 0.023 0.000 1.283 203 G CA 0.481 45.597 45.100 0.027 0.000 0.960 203 G HN 2.923 nan 8.290 nan 0.000 0.528 204 G N -2.269 106.552 108.800 0.035 0.000 2.795 204 G HA2 0.435 4.395 3.960 -0.000 0.000 0.664 204 G HA3 0.435 4.395 3.960 -0.000 0.000 0.664 204 G C 1.194 176.140 174.900 0.077 0.000 1.381 204 G CA 0.926 46.074 45.100 0.081 0.000 0.853 204 G HN 2.439 nan 8.290 nan 0.000 0.545 205 G N -0.620 108.234 108.800 0.089 0.000 3.020 205 G HA2 0.523 4.483 3.960 -0.000 0.000 0.217 205 G HA3 0.523 4.483 3.960 -0.000 0.000 0.217 205 G C 0.644 175.577 174.900 0.056 0.000 1.144 205 G CA 1.093 46.226 45.100 0.055 0.000 0.760 205 G HN 1.211 nan 8.290 nan 0.000 0.548 206 R N -0.582 119.975 120.500 0.095 0.000 2.774 206 R HA 0.516 4.856 4.340 -0.000 0.000 0.272 206 R C -1.264 175.144 176.300 0.180 0.000 1.000 206 R CA -0.881 55.273 56.100 0.090 0.000 0.906 206 R CB 0.926 31.244 30.300 0.030 0.000 1.227 206 R HN -0.022 nan 8.270 nan 0.000 0.468 207 Q N 1.935 121.809 119.800 0.123 0.000 2.307 207 Q HA 0.234 4.574 4.340 -0.000 0.000 0.259 207 Q C -0.991 175.121 176.000 0.186 0.000 0.998 207 Q CA -0.158 55.717 55.803 0.119 0.000 0.923 207 Q CB 0.704 29.474 28.738 0.054 0.000 1.196 207 Q HN 0.826 nan 8.270 nan 0.000 0.416 208 H N -0.374 118.674 119.070 -0.037 0.000 3.081 208 H HA 0.357 4.913 4.556 -0.000 0.000 0.322 208 H C -3.078 172.175 175.328 -0.125 0.000 1.266 208 H CA -1.912 54.086 56.048 -0.083 0.000 1.279 208 H CB 0.672 30.394 29.762 -0.067 0.000 1.954 208 H HN 0.302 nan 8.280 nan 0.000 0.530 209 P HA 0.058 nan 4.420 nan 0.000 0.269 209 P C 0.820 177.854 177.300 -0.442 0.000 1.209 209 P CA 0.510 63.237 63.100 -0.622 0.000 0.776 209 P CB 1.435 32.486 31.700 -1.080 0.000 0.876 210 G N 3.561 112.211 108.800 -0.249 0.000 2.484 210 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.215 210 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.215 210 G C 0.610 175.479 174.900 -0.052 0.000 1.219 210 G CA 0.670 45.688 45.100 -0.136 0.000 0.791 210 G HN 0.498 nan 8.290 nan 0.000 0.550 211 K N 0.328 120.732 120.400 0.007 0.000 2.502 211 K HA 0.384 4.704 4.320 -0.000 0.000 0.252 211 K C -2.453 174.145 176.600 -0.003 0.000 1.043 211 K CA -1.717 54.586 56.287 0.027 0.000 0.999 211 K CB 0.703 33.245 32.500 0.070 0.000 1.343 211 K HN 0.024 nan 8.250 nan 0.000 0.513 212 P HA 0.093 nan 4.420 nan 0.000 0.275 212 P C -0.620 176.713 177.300 0.054 0.000 1.227 212 P CA -0.074 63.032 63.100 0.010 0.000 0.781 212 P CB 0.926 32.640 31.700 0.023 0.000 0.906 213 K N 0.565 120.980 120.400 0.025 0.000 2.209 213 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 213 K C 0.765 177.470 176.600 0.175 0.000 1.048 213 K CA 0.826 57.201 56.287 0.147 0.000 0.940 213 K CB -0.200 32.344 32.500 0.074 0.000 0.729 213 K HN 0.401 nan 8.250 nan 0.000 0.451 214 S N 1.382 117.141 115.700 0.098 0.000 2.510 214 S HA 0.173 4.643 4.470 -0.000 0.000 0.279 214 S C -0.211 174.433 174.600 0.073 0.000 1.284 214 S CA -0.427 57.820 58.200 0.078 0.000 1.059 214 S CB 0.456 63.686 63.200 0.050 0.000 0.901 214 S HN 0.125 nan 8.310 nan 0.000 0.491 215 I N 2.633 123.240 120.570 0.063 0.000 2.569 215 I HA 0.452 4.622 4.170 -0.000 0.000 0.296 215 I C 0.227 176.358 176.117 0.024 0.000 1.028 215 I CA -0.309 61.016 61.300 0.042 0.000 1.082 215 I CB 1.974 39.993 38.000 0.031 0.000 1.264 215 I HN 0.577 nan 8.210 nan 0.000 0.429 216 S N 5.519 121.229 115.700 0.016 0.000 2.573 216 S HA 0.161 4.631 4.470 -0.000 0.000 0.277 216 S C 1.293 175.896 174.600 0.004 0.000 1.346 216 S CA -0.037 58.169 58.200 0.010 0.000 1.034 216 S CB 0.582 63.785 63.200 0.006 0.000 0.879 216 S HN 0.706 nan 8.310 nan 0.000 0.528 217 R N 2.073 122.575 120.500 0.004 0.000 2.189 217 R HA 0.017 4.357 4.340 -0.000 0.000 0.223 217 R C 1.096 177.394 176.300 -0.004 0.000 1.092 217 R CA 0.850 56.951 56.100 0.001 0.000 0.989 217 R CB -0.704 29.597 30.300 0.003 0.000 0.876 217 R HN 0.676 nan 8.270 nan 0.000 0.457 218 N N 0.610 119.307 118.700 -0.004 0.000 2.463 218 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 218 N C 0.340 175.843 175.510 -0.013 0.000 1.078 218 N CA 0.228 53.273 53.050 -0.007 0.000 0.902 218 N CB 0.123 38.607 38.487 -0.005 0.000 0.970 218 N HN 0.052 nan 8.380 nan 0.000 0.451 219 A N 3.200 126.011 122.820 -0.015 0.000 2.561 219 A HA 0.127 4.447 4.320 -0.000 0.000 0.234 219 A C -1.847 175.719 177.584 -0.030 0.000 1.055 219 A CA -0.539 51.484 52.037 -0.024 0.000 0.756 219 A CB -0.208 18.775 19.000 -0.028 0.000 0.986 219 A HN 0.072 nan 8.150 nan 0.000 0.505 220 P HA 0.299 nan 4.420 nan 0.000 0.276 220 P C -2.816 174.454 177.300 -0.051 0.000 1.252 220 P CA -1.680 61.397 63.100 -0.038 0.000 0.802 220 P CB 0.199 31.877 31.700 -0.036 0.000 1.035 221 P HA 0.065 nan 4.420 nan 0.000 0.268 221 P C 0.788 178.046 177.300 -0.070 0.000 1.204 221 P CA 0.880 63.945 63.100 -0.058 0.000 0.768 221 P CB 0.209 31.878 31.700 -0.051 0.000 0.842 222 G N 3.162 111.907 108.800 -0.091 0.000 2.278 222 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.210 222 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.210 222 G C 0.983 175.793 174.900 -0.150 0.000 1.000 222 G CA 0.199 45.235 45.100 -0.106 0.000 0.635 222 G HN 0.637 nan 8.290 nan 0.000 0.495 223 R N 0.618 121.035 120.500 -0.138 0.000 2.517 223 R HA 0.266 4.606 4.340 -0.000 0.000 0.265 223 R C 0.667 176.871 176.300 -0.160 0.000 0.921 223 R CA 0.299 56.302 56.100 -0.163 0.000 1.054 223 R CB 0.179 30.416 30.300 -0.106 0.000 1.340 223 R HN 0.158 nan 8.270 nan 0.000 0.551 224 K N 2.409 122.735 120.400 -0.123 0.000 2.219 224 K HA 0.176 4.496 4.320 -0.000 0.000 0.280 224 K C -0.721 175.813 176.600 -0.110 0.000 1.104 224 K CA -0.254 55.978 56.287 -0.092 0.000 0.925 224 K CB 0.613 33.080 32.500 -0.055 0.000 1.261 224 K HN 0.100 nan 8.250 nan 0.000 0.445 225 V N 0.004 119.831 119.914 -0.145 0.000 3.182 225 V HA 0.850 4.970 4.120 -0.000 0.000 0.308 225 V C 0.413 176.478 176.094 -0.049 0.000 1.240 225 V CA -0.122 62.091 62.300 -0.145 0.000 1.063 225 V CB 0.872 32.493 31.823 -0.337 0.000 1.076 225 V HN 0.857 nan 8.190 nan 0.000 0.446 226 G N 0.903 109.744 108.800 0.068 0.000 2.514 226 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.265 226 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.265 226 G C -0.606 174.390 174.900 0.159 0.000 1.150 226 G CA 0.435 45.695 45.100 0.268 0.000 0.959 226 G HN 1.169 nan 8.290 nan 0.000 0.556 227 D N 1.799 122.291 120.400 0.154 0.000 2.453 227 D HA 0.410 5.050 4.640 -0.000 0.000 0.223 227 D C 0.759 177.101 176.300 0.069 0.000 1.183 227 D CA 0.003 54.060 54.000 0.095 0.000 0.933 227 D CB 0.077 40.928 40.800 0.084 0.000 1.038 227 D HN 0.502 nan 8.370 nan 0.000 0.513 228 I N 1.496 122.097 120.570 0.052 0.000 2.664 228 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 228 I C 1.267 177.402 176.117 0.029 0.000 1.154 228 I CA -0.073 61.248 61.300 0.034 0.000 1.402 228 I CB 0.269 38.284 38.000 0.025 0.000 1.395 228 I HN 0.407 nan 8.210 nan 0.000 0.545 229 A N 4.577 127.412 122.820 0.025 0.000 2.715 229 A HA -0.216 4.104 4.320 -0.000 0.000 0.301 229 A C 0.937 178.535 177.584 0.022 0.000 1.515 229 A CA 0.849 52.898 52.037 0.021 0.000 0.816 229 A CB -2.168 16.841 19.000 0.015 0.000 1.004 229 A HN 0.946 nan 8.150 nan 0.000 0.483 230 S N -1.076 114.641 115.700 0.028 0.000 2.546 230 S HA 0.274 4.744 4.470 -0.000 0.000 0.290 230 S C 0.791 175.404 174.600 0.021 0.000 1.290 230 S CA 0.466 58.683 58.200 0.027 0.000 1.069 230 S CB 0.874 64.094 63.200 0.033 0.000 0.846 230 S HN 0.525 nan 8.310 nan 0.000 0.495 231 K N 2.047 122.458 120.400 0.018 0.000 2.365 231 K HA 0.089 4.409 4.320 -0.000 0.000 0.197 231 K C 0.801 177.409 176.600 0.014 0.000 1.042 231 K CA 0.507 56.802 56.287 0.014 0.000 0.987 231 K CB -0.062 32.445 32.500 0.012 0.000 0.779 231 K HN 0.889 nan 8.250 nan 0.000 0.484 232 R N -1.163 119.347 120.500 0.017 0.000 2.829 232 R HA 0.189 4.529 4.340 -0.000 0.000 0.283 232 R C -1.430 174.882 176.300 0.019 0.000 1.013 232 R CA -0.882 55.228 56.100 0.016 0.000 0.848 232 R CB 0.635 30.943 30.300 0.013 0.000 1.291 232 R HN -0.025 nan 8.270 nan 0.000 0.496 233 T N -1.986 112.579 114.554 0.018 0.000 2.841 233 T HA 0.821 5.171 4.350 -0.000 0.000 0.296 233 T C 0.461 175.171 174.700 0.017 0.000 1.166 233 T CA -0.280 61.832 62.100 0.020 0.000 1.007 233 T CB 1.387 70.268 68.868 0.023 0.000 1.253 233 T HN 1.825 nan 8.240 nan 0.000 0.511 234 G N 0.530 109.341 108.800 0.018 0.000 2.795 234 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.664 234 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.664 234 G C 0.159 175.067 174.900 0.014 0.000 1.381 234 G CA 0.010 45.119 45.100 0.015 0.000 0.853 234 G HN 0.897 nan 8.290 nan 0.000 0.545 235 R N 0.390 120.898 120.500 0.013 0.000 2.175 235 R HA 0.214 4.554 4.340 -0.000 0.000 0.202 235 R C 2.182 178.488 176.300 0.010 0.000 1.018 235 R CA 0.579 56.686 56.100 0.012 0.000 1.029 235 R CB -0.178 30.129 30.300 0.012 0.000 0.959 235 R HN 0.901 nan 8.270 nan 0.000 0.480 236 G N 0.572 109.377 108.800 0.009 0.000 2.504 236 G HA2 0.272 4.232 3.960 -0.000 0.000 0.291 236 G HA3 0.272 4.232 3.960 -0.000 0.000 0.291 236 G C 0.322 175.226 174.900 0.007 0.000 1.345 236 G CA 0.233 45.337 45.100 0.007 0.000 1.090 236 G HN 0.456 nan 8.290 nan 0.000 0.591 237 G N 0.000 108.804 108.800 0.006 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.103 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925