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 1lo5_1_D DATA FIRST_RESID 1 DATA SEQUENCE SEKSEEINEK DLRKKSELQG TALGNLKQIY YYNEKAKTEN KESHDQFLQH DATA SEQUENCE TILFKGFFTD HSWYNDLLVD FDSKDIVDKY KGKKVDLYGA YYGYQcAGGT DATA SEQUENCE PNKTAcMYGG VTLHDNNRLT EEKKVPINLW LDGKQNTVPL ETVKTNKKNV DATA SEQUENCE TVQELDLQAR RYLQEKYNLY NSDVFDGKVQ RGLIVFHTST EPSVNYDLFG DATA SEQUENCE AQGQYSNTLL RIYRDNKTIN SENMHIAIYL YTS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.670 174.600 0.116 0.000 1.055 1 S CA 0.000 58.341 58.200 0.235 0.000 1.107 1 S CB 0.000 63.385 63.200 0.308 0.000 0.593 2 E N 0.168 120.426 120.200 0.096 0.000 2.442 2 E HA 0.345 4.695 4.350 -0.000 0.000 0.278 2 E C -1.607 174.876 176.600 -0.194 0.000 1.082 2 E CA -0.816 55.557 56.400 -0.046 0.000 0.861 2 E CB 0.935 30.591 29.700 -0.074 0.000 1.462 2 E HN 0.459 nan 8.360 nan 0.000 0.458 3 K N 0.536 120.815 120.400 -0.202 0.000 2.326 3 K HA 0.180 4.500 4.320 -0.000 0.000 0.275 3 K C 0.798 177.160 176.600 -0.396 0.000 1.018 3 K CA 0.057 56.209 56.287 -0.224 0.000 0.962 3 K CB 0.693 33.115 32.500 -0.130 0.000 0.953 3 K HN 0.260 nan 8.250 nan 0.000 0.475 4 S N 2.503 117.986 115.700 -0.362 0.000 2.710 4 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 4 S C 0.368 174.881 174.600 -0.145 0.000 0.948 4 S CA 0.197 58.196 58.200 -0.335 0.000 0.949 4 S CB 0.042 63.145 63.200 -0.161 0.000 0.778 4 S HN 0.510 nan 8.310 nan 0.000 0.498 5 E N -0.184 119.922 120.200 -0.157 0.000 2.539 5 E HA 0.199 4.549 4.350 -0.000 0.000 0.215 5 E C 1.011 177.521 176.600 -0.150 0.000 0.965 5 E CA 0.004 56.329 56.400 -0.124 0.000 1.019 5 E CB 0.154 29.808 29.700 -0.077 0.000 1.059 5 E HN 0.600 nan 8.360 nan 0.000 0.496 6 E N 0.294 120.385 120.200 -0.182 0.000 2.364 6 E HA 0.127 4.477 4.350 -0.000 0.000 0.203 6 E C 1.520 178.003 176.600 -0.195 0.000 0.888 6 E CA -0.041 56.261 56.400 -0.164 0.000 0.989 6 E CB 0.618 30.234 29.700 -0.140 0.000 0.985 6 E HN -0.041 nan 8.360 nan 0.000 0.499 7 I N 1.784 122.185 120.570 -0.282 0.000 3.059 7 I HA -0.059 4.111 4.170 -0.000 0.000 0.270 7 I C 1.850 177.842 176.117 -0.209 0.000 1.238 7 I CA 0.756 61.887 61.300 -0.281 0.000 1.478 7 I CB -0.918 36.711 38.000 -0.619 0.000 1.097 7 I HN 0.138 nan 8.210 nan 0.000 0.455 8 N N 1.130 119.655 118.700 -0.292 0.000 2.512 8 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 8 N C 1.604 176.886 175.510 -0.380 0.000 1.073 8 N CA 0.869 53.595 53.050 -0.539 0.000 0.911 8 N CB 0.321 38.571 38.487 -0.395 0.000 0.964 8 N HN 0.348 nan 8.380 nan 0.000 0.447 9 E N 0.195 120.256 120.200 -0.231 0.000 2.045 9 E HA 0.010 4.360 4.350 -0.000 0.000 0.190 9 E C 0.077 176.605 176.600 -0.119 0.000 0.968 9 E CA 0.220 56.525 56.400 -0.160 0.000 0.813 9 E CB -0.010 29.619 29.700 -0.119 0.000 0.780 9 E HN 0.273 nan 8.360 nan 0.000 0.455 10 K N 2.577 122.921 120.400 -0.092 0.000 2.619 10 K HA -0.097 4.222 4.320 -0.000 0.000 0.278 10 K C -0.117 176.458 176.600 -0.041 0.000 0.969 10 K CA 0.553 56.809 56.287 -0.050 0.000 1.042 10 K CB 0.051 32.535 32.500 -0.026 0.000 0.845 10 K HN 0.234 nan 8.250 nan 0.000 0.497 11 D N 3.882 124.271 120.400 -0.019 0.000 2.551 11 D HA 0.073 4.713 4.640 -0.000 0.000 0.223 11 D C 0.088 176.400 176.300 0.019 0.000 1.144 11 D CA -0.017 53.977 54.000 -0.010 0.000 1.025 11 D CB -0.157 40.638 40.800 -0.009 0.000 1.085 11 D HN 0.223 nan 8.370 nan 0.000 0.506 12 L N 1.078 122.322 121.223 0.035 0.000 2.452 12 L HA 0.186 4.526 4.340 -0.000 0.000 0.267 12 L C 1.562 178.478 176.870 0.076 0.000 1.188 12 L CA -0.603 54.287 54.840 0.083 0.000 0.821 12 L CB 0.663 42.804 42.059 0.136 0.000 1.102 12 L HN 0.028 nan 8.230 nan 0.000 0.470 13 R N 1.397 121.960 120.500 0.104 0.000 2.738 13 R HA 0.294 4.634 4.340 -0.000 0.000 0.275 13 R C -0.463 175.883 176.300 0.077 0.000 1.121 13 R CA -0.527 55.623 56.100 0.084 0.000 1.207 13 R CB 0.439 30.805 30.300 0.110 0.000 1.141 13 R HN 0.429 nan 8.270 nan 0.000 0.571 14 K N 0.284 120.682 120.400 -0.003 0.000 2.303 14 K HA 0.293 4.613 4.320 -0.000 0.000 0.233 14 K C 0.808 177.220 176.600 -0.314 0.000 1.046 14 K CA -0.656 55.557 56.287 -0.123 0.000 0.895 14 K CB 0.945 33.381 32.500 -0.106 0.000 1.220 14 K HN 0.257 nan 8.250 nan 0.000 0.470 15 K N 0.263 120.298 120.400 -0.610 0.000 2.305 15 K HA -0.067 4.253 4.320 -0.000 0.000 0.199 15 K C 1.811 178.235 176.600 -0.294 0.000 1.047 15 K CA 0.895 56.718 56.287 -0.773 0.000 0.976 15 K CB 0.121 32.057 32.500 -0.941 0.000 0.765 15 K HN 0.584 nan 8.250 nan 0.000 0.474 16 S N 1.457 117.031 115.700 -0.210 0.000 2.359 16 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 16 S C 1.379 175.933 174.600 -0.076 0.000 1.039 16 S CA 1.579 59.711 58.200 -0.113 0.000 1.042 16 S CB -0.294 62.854 63.200 -0.087 0.000 0.915 16 S HN 0.388 nan 8.310 nan 0.000 0.439 17 E N 0.522 120.682 120.200 -0.066 0.000 2.510 17 E HA 0.026 4.376 4.350 -0.000 0.000 0.202 17 E C -0.268 176.329 176.600 -0.005 0.000 1.072 17 E CA 0.082 56.466 56.400 -0.027 0.000 0.883 17 E CB -0.240 29.454 29.700 -0.009 0.000 0.818 17 E HN 0.542 nan 8.360 nan 0.000 0.548 18 L N 2.910 124.129 121.223 -0.007 0.000 2.295 18 L HA 0.098 4.438 4.340 -0.000 0.000 0.288 18 L C 0.366 177.242 176.870 0.010 0.000 1.079 18 L CA -0.393 54.463 54.840 0.027 0.000 0.830 18 L CB 0.646 42.751 42.059 0.076 0.000 1.200 18 L HN 0.002 nan 8.230 nan 0.000 0.438 19 Q N 3.348 123.150 119.800 0.003 0.000 2.304 19 Q HA 0.332 4.672 4.340 -0.000 0.000 0.260 19 Q C 0.827 176.812 176.000 -0.025 0.000 0.965 19 Q CA 0.070 55.867 55.803 -0.010 0.000 0.898 19 Q CB 1.197 29.929 28.738 -0.010 0.000 1.196 19 Q HN 0.812 nan 8.270 nan 0.000 0.402 20 G N 2.225 111.009 108.800 -0.026 0.000 2.649 20 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.281 20 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.281 20 G C 0.830 175.699 174.900 -0.051 0.000 1.325 20 G CA 0.292 45.366 45.100 -0.042 0.000 0.916 20 G HN 0.891 nan 8.290 nan 0.000 0.562 21 T N -1.346 113.158 114.554 -0.083 0.000 3.052 21 T HA 0.051 4.401 4.350 -0.000 0.000 0.270 21 T C 2.385 177.029 174.700 -0.094 0.000 1.181 21 T CA 2.208 64.257 62.100 -0.085 0.000 1.079 21 T CB -0.640 68.148 68.868 -0.134 0.000 0.817 21 T HN 2.006 nan 8.240 nan 0.000 0.592 22 A N 1.850 124.612 122.820 -0.096 0.000 1.859 22 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 22 A C 2.237 179.817 177.584 -0.006 0.000 1.198 22 A CA 1.837 53.832 52.037 -0.071 0.000 0.629 22 A CB -1.132 17.848 19.000 -0.034 0.000 0.830 22 A HN 0.496 nan 8.150 nan 0.000 0.446 23 L N -0.055 121.208 121.223 0.067 0.000 1.997 23 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 23 L C 2.533 179.470 176.870 0.113 0.000 1.074 23 L CA 2.550 57.484 54.840 0.157 0.000 0.763 23 L CB -1.010 41.173 42.059 0.208 0.000 0.890 23 L HN 0.385 nan 8.230 nan 0.000 0.434 24 G N -1.554 107.300 108.800 0.091 0.000 2.501 24 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 24 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 24 G C 1.313 176.246 174.900 0.055 0.000 1.114 24 G CA 0.886 46.041 45.100 0.091 0.000 0.757 24 G HN 0.460 nan 8.290 nan 0.000 0.559 25 N N -0.207 118.492 118.700 -0.002 0.000 2.373 25 N HA 0.136 4.876 4.740 -0.000 0.000 0.181 25 N C 2.029 177.492 175.510 -0.078 0.000 1.082 25 N CA 0.127 53.159 53.050 -0.031 0.000 0.885 25 N CB 0.165 38.614 38.487 -0.063 0.000 0.977 25 N HN 0.299 nan 8.380 nan 0.000 0.462 26 L N 0.278 121.414 121.223 -0.146 0.000 2.209 26 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 26 L C 2.201 178.933 176.870 -0.231 0.000 1.094 26 L CA 0.748 55.386 54.840 -0.337 0.000 0.790 26 L CB -0.091 41.417 42.059 -0.917 0.000 0.932 26 L HN 0.059 nan 8.230 nan 0.000 0.447 27 K N -0.219 120.143 120.400 -0.062 0.000 2.365 27 K HA -0.153 4.167 4.320 -0.000 0.000 0.197 27 K C 2.018 178.740 176.600 0.202 0.000 1.042 27 K CA 0.653 57.036 56.287 0.160 0.000 0.987 27 K CB 0.377 32.992 32.500 0.191 0.000 0.779 27 K HN 0.086 nan 8.250 nan 0.000 0.484 28 Q N 1.095 120.975 119.800 0.134 0.000 2.036 28 Q HA 0.049 4.389 4.340 -0.000 0.000 0.195 28 Q C 1.847 177.887 176.000 0.067 0.000 0.971 28 Q CA 1.434 57.332 55.803 0.157 0.000 0.826 28 Q CB -0.086 28.701 28.738 0.082 0.000 0.896 28 Q HN 0.292 nan 8.270 nan 0.000 0.449 29 I N -0.327 120.201 120.570 -0.071 0.000 2.118 29 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 29 I C 1.731 177.679 176.117 -0.280 0.000 1.070 29 I CA 1.531 62.680 61.300 -0.253 0.000 1.327 29 I CB -0.345 37.360 38.000 -0.492 0.000 1.034 29 I HN 0.264 nan 8.210 nan 0.000 0.405 30 Y N -1.457 118.858 120.300 0.025 0.000 2.286 30 Y HA -0.171 4.379 4.550 -0.000 0.000 0.293 30 Y C 2.217 178.203 175.900 0.143 0.000 1.124 30 Y CA 1.262 59.417 58.100 0.093 0.000 1.178 30 Y CB -0.486 38.046 38.460 0.120 0.000 1.010 30 Y HN 0.105 nan 8.280 nan 0.000 0.536 31 Y N -2.042 118.334 120.300 0.127 0.000 2.333 31 Y HA -0.057 4.493 4.550 -0.000 0.000 0.287 31 Y C 1.896 177.758 175.900 -0.063 0.000 1.149 31 Y CA 0.913 59.002 58.100 -0.018 0.000 1.193 31 Y CB -0.690 37.672 38.460 -0.162 0.000 1.175 31 Y HN -0.073 nan 8.280 nan 0.000 0.518 32 Y N 0.433 120.874 120.300 0.235 0.000 2.206 32 Y HA -0.036 4.514 4.550 -0.000 0.000 0.292 32 Y C 1.089 176.995 175.900 0.010 0.000 1.123 32 Y CA 0.844 59.006 58.100 0.103 0.000 1.142 32 Y CB -1.113 37.428 38.460 0.136 0.000 1.006 32 Y HN 0.031 nan 8.280 nan 0.000 0.518 33 N N 1.250 120.045 118.700 0.157 0.000 2.265 33 N HA -0.066 4.674 4.740 -0.000 0.000 0.231 33 N C -0.268 175.207 175.510 -0.059 0.000 1.266 33 N CA 0.436 53.489 53.050 0.004 0.000 0.862 33 N CB 0.240 38.677 38.487 -0.084 0.000 1.100 33 N HN 0.264 nan 8.380 nan 0.000 0.439 34 E N 0.175 120.294 120.200 -0.136 0.000 2.280 34 E HA 0.472 4.822 4.350 -0.000 0.000 0.261 34 E C -0.573 175.853 176.600 -0.291 0.000 1.088 34 E CA -0.663 55.675 56.400 -0.104 0.000 0.915 34 E CB 0.872 30.609 29.700 0.062 0.000 1.141 34 E HN 0.457 nan 8.360 nan 0.000 0.433 35 K N -1.088 119.285 120.400 -0.046 0.000 2.546 35 K HA 0.617 4.937 4.320 -0.000 0.000 0.264 35 K C -1.247 175.502 176.600 0.248 0.000 0.937 35 K CA -0.854 55.446 56.287 0.021 0.000 0.833 35 K CB 1.280 33.725 32.500 -0.092 0.000 1.378 35 K HN 0.490 nan 8.250 nan 0.000 0.432 36 A N 1.952 124.991 122.820 0.367 0.000 2.425 36 A HA 0.539 4.859 4.320 -0.000 0.000 0.242 36 A C -0.397 177.138 177.584 -0.082 0.000 1.077 36 A CA 0.064 52.221 52.037 0.201 0.000 0.781 36 A CB 0.184 19.274 19.000 0.151 0.000 1.020 36 A HN 0.728 nan 8.150 nan 0.000 0.494 37 K N 1.664 122.033 120.400 -0.050 0.000 2.709 37 K HA 0.161 4.481 4.320 -0.000 0.000 0.288 37 K C -1.663 174.932 176.600 -0.010 0.000 1.362 37 K CA -0.084 56.121 56.287 -0.137 0.000 1.002 37 K CB 0.206 32.499 32.500 -0.344 0.000 1.407 37 K HN 0.623 nan 8.250 nan 0.000 0.526 38 T N 3.742 118.324 114.554 0.046 0.000 3.078 38 T HA 0.179 4.529 4.350 -0.000 0.000 0.328 38 T C -0.562 174.173 174.700 0.058 0.000 0.987 38 T CA -0.789 61.340 62.100 0.049 0.000 1.049 38 T CB 1.092 69.975 68.868 0.025 0.000 1.011 38 T HN 0.353 nan 8.240 nan 0.000 0.463 39 E N 2.168 122.417 120.200 0.082 0.000 2.459 39 E HA -0.028 4.322 4.350 -0.000 0.000 0.264 39 E C 0.656 177.308 176.600 0.087 0.000 1.055 39 E CA -0.103 56.380 56.400 0.138 0.000 0.957 39 E CB 0.201 30.015 29.700 0.190 0.000 0.952 39 E HN 0.769 nan 8.360 nan 0.000 0.448 40 N N -0.053 118.705 118.700 0.097 0.000 2.747 40 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 40 N C -0.917 174.558 175.510 -0.058 0.000 1.107 40 N CA 0.827 53.776 53.050 -0.167 0.000 0.707 40 N CB -0.278 38.031 38.487 -0.295 0.000 1.054 40 N HN 0.300 nan 8.380 nan 0.000 0.555 41 K N 0.520 120.927 120.400 0.012 0.000 2.127 41 K HA 0.448 4.768 4.320 -0.000 0.000 0.240 41 K C 0.426 177.094 176.600 0.112 0.000 1.024 41 K CA -0.249 56.066 56.287 0.046 0.000 0.918 41 K CB 1.030 33.527 32.500 -0.005 0.000 1.108 41 K HN 0.476 nan 8.250 nan 0.000 0.485 42 E N -0.718 119.588 120.200 0.176 0.000 2.433 42 E HA 0.462 4.812 4.350 -0.000 0.000 0.264 42 E C -1.582 175.127 176.600 0.182 0.000 0.960 42 E CA -0.681 55.824 56.400 0.175 0.000 0.866 42 E CB 1.715 31.474 29.700 0.098 0.000 1.615 42 E HN 0.455 nan 8.360 nan 0.000 0.442 43 S N -0.314 115.430 115.700 0.074 0.000 2.908 43 S HA -0.029 4.441 4.470 -0.000 0.000 0.242 43 S C -1.737 172.822 174.600 -0.067 0.000 0.603 43 S CA -0.113 58.025 58.200 -0.104 0.000 1.070 43 S CB -0.609 62.434 63.200 -0.261 0.000 1.313 43 S HN 0.683 nan 8.310 nan 0.000 0.581 44 H N 1.669 120.685 119.070 -0.090 0.000 2.676 44 H HA 0.450 5.006 4.556 -0.000 0.000 0.238 44 H C -1.136 174.132 175.328 -0.101 0.000 1.276 44 H CA -0.604 55.394 56.048 -0.083 0.000 0.983 44 H CB -0.167 29.566 29.762 -0.048 0.000 2.000 44 H HN 0.430 nan 8.280 nan 0.000 0.584 45 D N 1.927 122.181 120.400 -0.242 0.000 2.217 45 D HA 0.308 4.948 4.640 -0.000 0.000 0.243 45 D C -0.072 176.112 176.300 -0.195 0.000 1.054 45 D CA -0.117 53.751 54.000 -0.220 0.000 0.838 45 D CB 2.563 43.203 40.800 -0.265 0.000 1.162 45 D HN 0.469 nan 8.370 nan 0.000 0.472 46 Q N 0.827 120.560 119.800 -0.111 0.000 2.882 46 Q HA 0.369 4.709 4.340 -0.000 0.000 0.315 46 Q C -0.408 175.598 176.000 0.010 0.000 1.004 46 Q CA -0.832 54.921 55.803 -0.083 0.000 0.777 46 Q CB 1.777 30.469 28.738 -0.077 0.000 1.506 46 Q HN 0.389 nan 8.270 nan 0.000 0.489 47 F N -0.004 119.848 119.950 -0.163 0.000 2.294 47 F HA 0.452 4.979 4.527 -0.000 0.000 0.241 47 F C -0.264 175.457 175.800 -0.130 0.000 1.009 47 F CA 0.109 58.022 58.000 -0.146 0.000 1.165 47 F CB -0.143 38.753 39.000 -0.174 0.000 1.445 47 F HN 0.419 nan 8.300 nan 0.000 0.632 48 L N 1.014 121.748 121.223 -0.815 0.000 2.657 48 L HA 0.241 4.581 4.340 -0.000 0.000 0.240 48 L C 1.664 178.325 176.870 -0.347 0.000 1.151 48 L CA -0.148 54.274 54.840 -0.698 0.000 0.831 48 L CB 0.644 42.267 42.059 -0.726 0.000 1.539 48 L HN 0.370 nan 8.230 nan 0.000 0.511 49 Q N -0.786 118.910 119.800 -0.174 0.000 2.432 49 Q HA -0.114 4.226 4.340 -0.000 0.000 0.205 49 Q C 1.137 177.148 176.000 0.018 0.000 0.945 49 Q CA 1.088 56.853 55.803 -0.063 0.000 0.924 49 Q CB -0.289 28.441 28.738 -0.014 0.000 1.016 49 Q HN 0.829 nan 8.270 nan 0.000 0.503 50 H N -0.210 118.866 119.070 0.011 0.000 2.539 50 H HA 0.212 4.768 4.556 -0.000 0.000 0.267 50 H C 0.565 175.996 175.328 0.173 0.000 0.982 50 H CA 0.564 56.669 56.048 0.095 0.000 1.146 50 H CB 0.102 29.917 29.762 0.089 0.000 1.382 50 H HN 0.235 nan 8.280 nan 0.000 0.577 51 T N -1.378 113.102 114.554 -0.124 0.000 2.927 51 T HA 0.605 4.955 4.350 -0.000 0.000 0.286 51 T C -0.614 174.095 174.700 0.015 0.000 1.040 51 T CA -0.980 61.088 62.100 -0.054 0.000 1.010 51 T CB 2.017 70.758 68.868 -0.211 0.000 1.177 51 T HN 0.091 nan 8.240 nan 0.000 0.546 52 I N 0.924 121.476 120.570 -0.030 0.000 2.610 52 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 52 I C -1.293 174.586 176.117 -0.398 0.000 1.163 52 I CA -0.641 60.544 61.300 -0.191 0.000 1.044 52 I CB 1.974 39.890 38.000 -0.140 0.000 1.251 52 I HN 0.769 nan 8.210 nan 0.000 0.424 53 L N 6.129 127.068 121.223 -0.473 0.000 2.317 53 L HA 0.647 4.987 4.340 -0.000 0.000 0.281 53 L C -1.348 175.125 176.870 -0.663 0.000 1.024 53 L CA 0.198 54.781 54.840 -0.428 0.000 0.810 53 L CB 0.912 42.831 42.059 -0.234 0.000 1.240 53 L HN 0.399 nan 8.230 nan 0.000 0.427 54 F N 4.072 123.882 119.950 -0.234 0.000 2.344 54 F HA 0.394 4.921 4.527 -0.000 0.000 0.344 54 F C 0.616 176.353 175.800 -0.104 0.000 1.140 54 F CA -0.714 57.158 58.000 -0.214 0.000 1.256 54 F CB 0.176 38.916 39.000 -0.434 0.000 1.573 54 F HN 0.382 nan 8.300 nan 0.000 0.547 55 K N 1.517 121.900 120.400 -0.028 0.000 2.476 55 K HA 0.041 4.361 4.320 -0.000 0.000 0.273 55 K C 1.031 177.667 176.600 0.060 0.000 1.056 55 K CA 0.874 57.158 56.287 -0.004 0.000 1.150 55 K CB -0.031 32.443 32.500 -0.044 0.000 0.838 55 K HN 0.892 nan 8.250 nan 0.000 0.486 56 G N 4.017 112.860 108.800 0.072 0.000 2.367 56 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.295 56 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.295 56 G C -0.002 174.968 174.900 0.116 0.000 1.019 56 G CA 0.195 45.346 45.100 0.085 0.000 1.224 56 G HN 0.711 nan 8.290 nan 0.000 0.510 57 F N 0.365 120.270 119.950 -0.076 0.000 2.505 57 F HA 0.556 5.083 4.527 -0.000 0.000 0.289 57 F C 0.891 176.550 175.800 -0.234 0.000 1.101 57 F CA -0.768 57.106 58.000 -0.209 0.000 1.446 57 F CB 0.354 39.123 39.000 -0.385 0.000 1.123 57 F HN 0.121 nan 8.300 nan 0.000 0.564 58 F N 1.060 120.885 119.950 -0.209 0.000 2.410 58 F HA 0.386 4.913 4.527 -0.000 0.000 0.349 58 F C 0.499 176.226 175.800 -0.122 0.000 1.117 58 F CA -0.612 57.220 58.000 -0.280 0.000 1.104 58 F CB 1.194 40.099 39.000 -0.158 0.000 1.122 58 F HN -0.335 nan 8.300 nan 0.000 0.483 59 T N 2.799 117.399 114.554 0.077 0.000 2.912 59 T HA 0.374 4.724 4.350 -0.000 0.000 0.326 59 T C -0.680 174.057 174.700 0.061 0.000 1.080 59 T CA -0.258 61.873 62.100 0.052 0.000 1.000 59 T CB -0.310 68.555 68.868 -0.005 0.000 1.008 59 T HN 0.739 nan 8.240 nan 0.000 0.473 60 D N 2.158 122.604 120.400 0.077 0.000 3.069 60 D HA -0.126 4.514 4.640 -0.000 0.000 0.206 60 D C -0.735 175.601 176.300 0.060 0.000 1.046 60 D CA 0.166 54.195 54.000 0.048 0.000 0.860 60 D CB -0.999 39.814 40.800 0.022 0.000 1.056 60 D HN 0.570 nan 8.370 nan 0.000 0.450 61 H N -0.019 119.050 119.070 -0.001 0.000 2.466 61 H HA 0.431 4.987 4.556 -0.000 0.000 0.338 61 H C 1.258 176.600 175.328 0.022 0.000 1.091 61 H CA 0.398 56.431 56.048 -0.024 0.000 1.207 61 H CB 1.446 31.102 29.762 -0.175 0.000 1.466 61 H HN 0.099 nan 8.280 nan 0.000 0.493 62 S N 2.956 118.629 115.700 -0.045 0.000 2.500 62 S HA -0.106 4.364 4.470 -0.000 0.000 0.239 62 S C 0.614 175.202 174.600 -0.020 0.000 0.989 62 S CA 0.677 58.819 58.200 -0.096 0.000 0.951 62 S CB -0.158 62.810 63.200 -0.387 0.000 0.759 62 S HN 0.677 nan 8.310 nan 0.000 0.523 63 W N -0.973 120.256 121.300 -0.118 0.000 4.654 63 W HA 0.503 5.163 4.660 -0.000 0.000 0.196 63 W C 0.182 176.609 176.519 -0.154 0.000 0.957 63 W CA -1.308 55.888 57.345 -0.249 0.000 2.022 63 W CB -0.940 28.178 29.460 -0.570 0.000 0.791 63 W HN 0.053 nan 8.180 nan 0.000 0.953 64 Y N 2.658 123.058 120.300 0.167 0.000 2.282 64 Y HA 0.356 4.906 4.550 -0.000 0.000 0.335 64 Y C 0.964 176.908 175.900 0.072 0.000 1.335 64 Y CA -1.131 56.942 58.100 -0.044 0.000 1.529 64 Y CB -0.137 38.087 38.460 -0.393 0.000 1.429 64 Y HN 0.056 nan 8.280 nan 0.000 0.563 65 N N -2.179 116.753 118.700 0.387 0.000 1.856 65 N HA 0.096 4.836 4.740 -0.000 0.000 0.223 65 N C -1.912 173.758 175.510 0.266 0.000 1.438 65 N CA -0.220 53.018 53.050 0.314 0.000 0.693 65 N CB 0.591 39.185 38.487 0.178 0.000 1.051 65 N HN 0.350 nan 8.380 nan 0.000 0.563 66 D N 0.767 121.333 120.400 0.277 0.000 2.857 66 D HA 0.397 5.036 4.640 -0.000 0.000 0.227 66 D C -1.429 174.866 176.300 -0.008 0.000 1.192 66 D CA -0.395 53.663 54.000 0.098 0.000 0.857 66 D CB 2.754 43.562 40.800 0.014 0.000 1.645 66 D HN -0.051 nan 8.370 nan 0.000 0.482 67 L N 1.696 122.825 121.223 -0.157 0.000 2.376 67 L HA 0.513 4.853 4.340 -0.000 0.000 0.275 67 L C -1.813 174.920 176.870 -0.230 0.000 0.987 67 L CA -0.766 53.887 54.840 -0.313 0.000 0.828 67 L CB 1.682 43.346 42.059 -0.658 0.000 1.249 67 L HN 0.333 nan 8.230 nan 0.000 0.409 68 L N 6.147 127.214 121.223 -0.259 0.000 2.280 68 L HA 0.595 4.935 4.340 -0.000 0.000 0.287 68 L C -0.921 175.791 176.870 -0.265 0.000 1.023 68 L CA -0.256 54.440 54.840 -0.239 0.000 0.819 68 L CB 1.531 43.440 42.059 -0.251 0.000 1.212 68 L HN 0.432 nan 8.230 nan 0.000 0.420 69 V N 4.614 124.403 119.914 -0.209 0.000 2.461 69 V HA 0.240 4.360 4.120 -0.000 0.000 0.275 69 V C -0.002 175.800 176.094 -0.486 0.000 1.047 69 V CA -0.448 61.651 62.300 -0.334 0.000 0.955 69 V CB 1.099 32.796 31.823 -0.211 0.000 0.988 69 V HN 0.658 nan 8.190 nan 0.000 0.471 70 D N 4.393 124.433 120.400 -0.600 0.000 2.373 70 D HA 0.412 5.052 4.640 -0.000 0.000 0.227 70 D C -0.657 175.406 176.300 -0.394 0.000 1.091 70 D CA -0.014 53.734 54.000 -0.420 0.000 0.840 70 D CB 1.129 41.639 40.800 -0.484 0.000 1.060 70 D HN 0.290 nan 8.370 nan 0.000 0.502 71 F N 0.782 120.828 119.950 0.160 0.000 2.518 71 F HA 0.177 4.704 4.527 -0.000 0.000 0.338 71 F C 1.777 177.705 175.800 0.214 0.000 1.065 71 F CA -0.860 57.251 58.000 0.185 0.000 1.012 71 F CB 0.886 39.973 39.000 0.145 0.000 1.297 71 F HN 0.153 nan 8.300 nan 0.000 0.489 72 D N -0.357 120.273 120.400 0.383 0.000 2.149 72 D HA -0.004 4.635 4.640 -0.000 0.000 0.201 72 D C 0.284 176.693 176.300 0.182 0.000 0.972 72 D CA 1.221 55.355 54.000 0.224 0.000 0.835 72 D CB 0.133 41.040 40.800 0.178 0.000 0.966 72 D HN 0.395 nan 8.370 nan 0.000 0.476 73 S N -1.932 113.898 115.700 0.216 0.000 2.596 73 S HA 0.301 4.771 4.470 -0.000 0.000 0.270 73 S C 0.490 175.173 174.600 0.138 0.000 1.155 73 S CA -0.910 57.381 58.200 0.151 0.000 0.827 73 S CB 2.486 65.741 63.200 0.091 0.000 1.130 73 S HN -0.108 nan 8.310 nan 0.000 0.467 74 K N 0.523 120.982 120.400 0.099 0.000 2.063 74 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 74 K C 0.950 177.563 176.600 0.023 0.000 1.048 74 K CA 2.220 58.543 56.287 0.059 0.000 0.928 74 K CB -0.547 31.975 32.500 0.037 0.000 0.713 74 K HN 0.660 nan 8.250 nan 0.000 0.442 75 D N 0.935 121.349 120.400 0.023 0.000 2.126 75 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 75 D C 1.925 178.211 176.300 -0.024 0.000 1.001 75 D CA 1.667 55.667 54.000 -0.000 0.000 0.841 75 D CB -0.305 40.503 40.800 0.012 0.000 0.949 75 D HN 0.373 nan 8.370 nan 0.000 0.446 76 I N 0.679 121.251 120.570 0.004 0.000 2.493 76 I HA -0.166 4.004 4.170 -0.000 0.000 0.254 76 I C 2.348 178.369 176.117 -0.160 0.000 1.160 76 I CA 0.325 61.608 61.300 -0.028 0.000 1.445 76 I CB -0.013 38.035 38.000 0.080 0.000 1.086 76 I HN -0.125 nan 8.210 nan 0.000 0.433 77 V N 0.336 120.165 119.914 -0.142 0.000 2.548 77 V HA -0.210 3.910 4.120 -0.000 0.000 0.249 77 V C 1.920 177.958 176.094 -0.093 0.000 1.055 77 V CA 1.584 63.777 62.300 -0.179 0.000 1.065 77 V CB -0.548 31.252 31.823 -0.038 0.000 0.681 77 V HN 0.374 nan 8.190 nan 0.000 0.462 78 D N -0.042 120.310 120.400 -0.080 0.000 2.310 78 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 78 D C 2.154 178.378 176.300 -0.127 0.000 0.965 78 D CA 0.691 54.644 54.000 -0.078 0.000 0.879 78 D CB 0.030 40.792 40.800 -0.063 0.000 0.921 78 D HN 0.317 nan 8.370 nan 0.000 0.510 79 K N -0.138 120.129 120.400 -0.222 0.000 2.167 79 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 79 K C 1.445 177.775 176.600 -0.450 0.000 1.052 79 K CA 0.726 56.769 56.287 -0.407 0.000 0.956 79 K CB -0.039 32.054 32.500 -0.677 0.000 0.735 79 K HN 0.353 nan 8.250 nan 0.000 0.451 80 Y N 0.455 120.676 120.300 -0.132 0.000 2.442 80 Y HA 0.202 4.752 4.550 -0.000 0.000 0.250 80 Y C 0.795 176.677 175.900 -0.031 0.000 1.113 80 Y CA -0.515 57.538 58.100 -0.078 0.000 1.273 80 Y CB 0.294 38.680 38.460 -0.123 0.000 1.138 80 Y HN -0.175 nan 8.280 nan 0.000 0.522 81 K N 0.679 121.128 120.400 0.081 0.000 2.355 81 K HA 0.274 4.593 4.320 -0.000 0.000 0.270 81 K C 1.315 177.964 176.600 0.083 0.000 1.003 81 K CA 0.947 57.274 56.287 0.066 0.000 0.957 81 K CB 0.243 32.761 32.500 0.030 0.000 0.939 81 K HN 0.408 nan 8.250 nan 0.000 0.482 82 G N 2.602 111.487 108.800 0.142 0.000 2.244 82 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.274 82 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.274 82 G C -0.301 174.664 174.900 0.109 0.000 1.002 82 G CA 0.872 46.078 45.100 0.177 0.000 0.740 82 G HN 0.537 nan 8.290 nan 0.000 0.516 83 K N -0.926 119.541 120.400 0.111 0.000 2.306 83 K HA 0.526 4.846 4.320 -0.000 0.000 0.236 83 K C -0.039 176.637 176.600 0.127 0.000 1.013 83 K CA -1.290 55.055 56.287 0.097 0.000 0.857 83 K CB 1.278 33.824 32.500 0.075 0.000 1.214 83 K HN -0.008 nan 8.250 nan 0.000 0.449 84 K N 1.511 121.978 120.400 0.111 0.000 2.412 84 K HA 0.155 4.475 4.320 -0.000 0.000 0.281 84 K C -0.631 176.082 176.600 0.189 0.000 1.027 84 K CA -0.054 56.302 56.287 0.115 0.000 0.989 84 K CB 0.305 32.858 32.500 0.088 0.000 0.935 84 K HN 0.497 nan 8.250 nan 0.000 0.475 85 V N -0.496 119.527 119.914 0.182 0.000 3.114 85 V HA 0.660 4.780 4.120 -0.000 0.000 0.308 85 V C -1.323 174.857 176.094 0.143 0.000 1.168 85 V CA -1.012 61.407 62.300 0.198 0.000 1.015 85 V CB 2.537 34.485 31.823 0.208 0.000 1.050 85 V HN 0.616 nan 8.190 nan 0.000 0.433 86 D N 2.120 122.591 120.400 0.117 0.000 2.646 86 D HA 0.774 5.414 4.640 -0.000 0.000 0.245 86 D C -0.970 175.328 176.300 -0.003 0.000 1.099 86 D CA -0.062 53.983 54.000 0.077 0.000 0.849 86 D CB 2.319 43.191 40.800 0.120 0.000 1.448 86 D HN 0.525 nan 8.370 nan 0.000 0.489 87 L N 1.390 122.580 121.223 -0.057 0.000 2.322 87 L HA 0.546 4.886 4.340 -0.000 0.000 0.269 87 L C -0.823 176.081 176.870 0.057 0.000 1.012 87 L CA -0.840 53.941 54.840 -0.098 0.000 0.815 87 L CB 1.135 42.995 42.059 -0.331 0.000 1.295 87 L HN 0.349 nan 8.230 nan 0.000 0.438 88 Y N 0.591 120.840 120.300 -0.085 0.000 2.719 88 Y HA 0.554 5.104 4.550 -0.000 0.000 0.272 88 Y C -0.396 175.452 175.900 -0.088 0.000 1.057 88 Y CA -0.528 57.544 58.100 -0.046 0.000 1.319 88 Y CB 0.543 38.983 38.460 -0.032 0.000 1.135 88 Y HN 0.619 nan 8.280 nan 0.000 0.533 89 G N 0.815 109.629 108.800 0.024 0.000 2.866 89 G HA2 0.737 4.697 3.960 -0.000 0.000 0.289 89 G HA3 0.737 4.697 3.960 -0.000 0.000 0.289 89 G C -1.538 173.354 174.900 -0.013 0.000 1.396 89 G CA -0.547 44.536 45.100 -0.028 0.000 0.848 89 G HN 0.716 nan 8.290 nan 0.000 0.515 90 A N -0.098 122.693 122.820 -0.048 0.000 2.253 90 A HA 0.691 5.011 4.320 -0.000 0.000 0.316 90 A C -0.362 177.252 177.584 0.050 0.000 1.327 90 A CA -0.661 51.334 52.037 -0.070 0.000 0.917 90 A CB -0.316 18.592 19.000 -0.153 0.000 1.162 90 A HN 1.073 nan 8.150 nan 0.000 0.535 91 Y N 1.321 121.657 120.300 0.060 0.000 2.418 91 Y HA 0.794 5.344 4.550 -0.000 0.000 0.327 91 Y C -0.156 175.842 175.900 0.165 0.000 1.309 91 Y CA -1.278 56.873 58.100 0.086 0.000 1.423 91 Y CB 0.404 38.881 38.460 0.029 0.000 1.423 91 Y HN 0.796 nan 8.280 nan 0.000 0.532 92 Y N -2.860 117.509 120.300 0.115 0.000 2.725 92 Y HA 0.743 5.293 4.550 -0.000 0.000 0.333 92 Y C 0.082 175.910 175.900 -0.120 0.000 1.242 92 Y CA -0.901 57.194 58.100 -0.008 0.000 1.059 92 Y CB 1.317 39.787 38.460 0.015 0.000 1.306 92 Y HN 0.784 nan 8.280 nan 0.000 0.454 93 G N -0.502 108.375 108.800 0.128 0.000 2.884 93 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.198 93 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.198 93 G C -0.822 174.163 174.900 0.140 0.000 1.083 93 G CA -0.126 44.979 45.100 0.009 0.000 0.740 93 G HN 0.655 nan 8.290 nan 0.000 0.690 94 Y N 2.458 122.867 120.300 0.182 0.000 2.745 94 Y HA 0.229 4.779 4.550 -0.000 0.000 0.335 94 Y C 1.408 177.376 175.900 0.113 0.000 1.212 94 Y CA 0.763 58.925 58.100 0.102 0.000 1.535 94 Y CB 0.388 38.856 38.460 0.013 0.000 1.220 94 Y HN 0.384 nan 8.280 nan 0.000 0.531 95 Q N 1.678 121.069 119.800 -0.681 0.000 7.504 95 Q HA -0.300 4.040 4.340 -0.000 0.000 0.351 95 Q C 0.760 176.626 176.000 -0.222 0.000 1.218 95 Q CA 1.114 56.611 55.803 -0.509 0.000 0.535 95 Q CB -1.688 26.871 28.738 -0.298 0.000 0.214 95 Q HN 0.740 nan 8.270 nan 0.000 0.881 96 c N 2.471 120.972 118.600 -0.164 0.000 2.378 96 c HA 0.339 4.909 4.570 -0.000 0.000 0.395 96 c C 0.741 174.677 174.090 -0.257 0.000 1.476 96 c CA 0.956 57.121 56.329 -0.274 0.000 1.541 96 c CB -0.855 41.342 42.510 -0.522 0.000 2.524 96 c HN 0.475 nan 8.230 nan 0.000 0.595 97 A N 4.068 126.715 122.820 -0.289 0.000 2.547 97 A HA 0.785 5.105 4.320 -0.000 0.000 0.297 97 A C 0.352 177.559 177.584 -0.627 0.000 1.056 97 A CA 0.307 52.128 52.037 -0.360 0.000 0.688 97 A CB 1.064 19.889 19.000 -0.292 0.000 1.282 97 A HN 2.243 nan 8.150 nan 0.000 0.400 98 G N 0.263 108.653 108.800 -0.684 0.000 3.302 98 G HA2 0.376 4.336 3.960 -0.000 0.000 0.216 98 G HA3 0.376 4.336 3.960 -0.000 0.000 0.216 98 G C 0.746 175.381 174.900 -0.442 0.000 1.008 98 G CA 0.652 45.178 45.100 -0.956 0.000 0.852 98 G HN 1.824 nan 8.290 nan 0.000 0.485 99 G N -0.023 108.595 108.800 -0.304 0.000 2.531 99 G HA2 0.476 4.436 3.960 -0.000 0.000 0.281 99 G HA3 0.476 4.436 3.960 -0.000 0.000 0.281 99 G C 0.087 174.912 174.900 -0.124 0.000 1.382 99 G CA 0.472 45.467 45.100 -0.176 0.000 1.045 99 G HN 0.444 nan 8.290 nan 0.000 0.533 100 T N 2.925 117.444 114.554 -0.058 0.000 2.822 100 T HA 0.193 4.543 4.350 -0.000 0.000 0.288 100 T C -2.059 172.626 174.700 -0.026 0.000 0.991 100 T CA 0.003 62.087 62.100 -0.026 0.000 1.176 100 T CB 0.398 69.274 68.868 0.014 0.000 0.951 100 T HN 0.145 nan 8.240 nan 0.000 0.526 101 P HA -0.090 nan 4.420 nan 0.000 0.263 101 P C 0.673 177.979 177.300 0.010 0.000 1.162 101 P CA 0.584 63.664 63.100 -0.032 0.000 0.758 101 P CB 0.128 31.813 31.700 -0.026 0.000 0.773 102 N N 0.409 119.117 118.700 0.014 0.000 2.877 102 N HA -0.282 4.458 4.740 -0.000 0.000 0.232 102 N C 0.060 175.660 175.510 0.151 0.000 0.895 102 N CA 1.650 54.743 53.050 0.072 0.000 1.077 102 N CB -0.961 37.567 38.487 0.068 0.000 1.054 102 N HN 0.546 nan 8.380 nan 0.000 0.619 103 K N 0.282 120.763 120.400 0.135 0.000 2.681 103 K HA 0.214 4.534 4.320 -0.000 0.000 0.211 103 K C -0.647 176.102 176.600 0.249 0.000 1.075 103 K CA 0.224 56.647 56.287 0.227 0.000 1.141 103 K CB 0.940 33.533 32.500 0.156 0.000 0.896 103 K HN 0.079 nan 8.250 nan 0.000 0.470 104 T N 0.673 115.307 114.554 0.135 0.000 2.893 104 T HA 0.561 4.911 4.350 -0.000 0.000 0.293 104 T C -1.022 173.437 174.700 -0.401 0.000 1.027 104 T CA -0.685 61.367 62.100 -0.079 0.000 0.988 104 T CB 1.935 70.723 68.868 -0.134 0.000 1.043 104 T HN 0.200 nan 8.240 nan 0.000 0.461 105 A N 1.283 123.750 122.820 -0.590 0.000 2.355 105 A HA 0.763 5.083 4.320 -0.000 0.000 0.324 105 A C -0.358 176.890 177.584 -0.561 0.000 1.117 105 A CA -0.582 50.989 52.037 -0.777 0.000 0.785 105 A CB 0.766 19.161 19.000 -1.008 0.000 1.254 105 A HN 0.945 nan 8.150 nan 0.000 0.453 106 c N 1.260 119.395 118.600 -0.774 0.000 2.454 106 c HA 0.853 5.423 4.570 -0.000 0.000 0.336 106 c C 0.230 174.100 174.090 -0.367 0.000 1.189 106 c CA -0.314 55.581 56.329 -0.723 0.000 1.877 106 c CB 0.881 42.748 42.510 -1.072 0.000 2.348 106 c HN 0.994 nan 8.230 nan 0.000 0.508 107 M N 1.279 120.730 119.600 -0.249 0.000 2.744 107 M HA 0.599 5.079 4.480 -0.000 0.000 0.283 107 M C -2.096 174.073 176.300 -0.218 0.000 1.275 107 M CA -0.451 54.813 55.300 -0.060 0.000 0.796 107 M CB 2.056 34.603 32.600 -0.088 0.000 1.739 107 M HN 0.703 nan 8.290 nan 0.000 0.454 108 Y N 1.471 121.750 120.300 -0.035 0.000 2.475 108 Y HA 0.542 5.092 4.550 -0.000 0.000 0.343 108 Y C 0.354 176.181 175.900 -0.122 0.000 1.068 108 Y CA 0.471 58.523 58.100 -0.080 0.000 1.307 108 Y CB 1.313 39.809 38.460 0.060 0.000 1.097 108 Y HN 0.996 nan 8.280 nan 0.000 0.530 109 G N 1.590 110.245 108.800 -0.242 0.000 2.650 109 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.264 109 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.264 109 G C 1.026 175.880 174.900 -0.076 0.000 1.263 109 G CA 0.058 45.086 45.100 -0.119 0.000 0.960 109 G HN 1.665 nan 8.290 nan 0.000 0.548 110 G N -1.420 107.366 108.800 -0.022 0.000 2.337 110 G HA2 0.091 4.051 3.960 -0.000 0.000 0.290 110 G HA3 0.091 4.051 3.960 -0.000 0.000 0.290 110 G C 0.345 175.223 174.900 -0.037 0.000 1.003 110 G CA 1.430 46.505 45.100 -0.041 0.000 0.825 110 G HN 1.802 nan 8.290 nan 0.000 0.509 111 V N 0.932 120.812 119.914 -0.055 0.000 2.409 111 V HA 0.725 4.845 4.120 -0.000 0.000 0.291 111 V C 0.572 176.582 176.094 -0.139 0.000 1.020 111 V CA 0.061 62.273 62.300 -0.147 0.000 0.848 111 V CB 1.862 33.547 31.823 -0.230 0.000 0.990 111 V HN 0.598 nan 8.190 nan 0.000 0.430 112 T N 2.967 117.552 114.554 0.052 0.000 2.940 112 T HA 0.795 5.145 4.350 -0.000 0.000 0.288 112 T C -0.372 174.498 174.700 0.282 0.000 1.045 112 T CA -0.826 61.403 62.100 0.216 0.000 1.018 112 T CB 1.534 70.474 68.868 0.119 0.000 1.151 112 T HN 0.248 nan 8.240 nan 0.000 0.529 113 L N 0.907 122.289 121.223 0.265 0.000 2.418 113 L HA 0.343 4.683 4.340 -0.000 0.000 0.265 113 L C 1.561 178.516 176.870 0.142 0.000 1.143 113 L CA -0.492 54.469 54.840 0.202 0.000 0.809 113 L CB 0.586 42.708 42.059 0.105 0.000 1.124 113 L HN 0.872 nan 8.230 nan 0.000 0.456 114 H N 0.289 119.412 119.070 0.089 0.000 2.284 114 H HA 0.039 4.595 4.556 -0.000 0.000 0.314 114 H C -0.009 175.348 175.328 0.049 0.000 1.058 114 H CA 0.328 56.415 56.048 0.066 0.000 1.394 114 H CB 0.392 30.191 29.762 0.061 0.000 1.431 114 H HN 0.583 nan 8.280 nan 0.000 0.537 115 D N 1.921 122.462 120.400 0.234 0.000 2.795 115 D HA -0.173 4.466 4.640 -0.000 0.000 0.221 115 D C 0.100 176.418 176.300 0.030 0.000 1.108 115 D CA 0.820 54.910 54.000 0.151 0.000 0.832 115 D CB 0.068 40.937 40.800 0.115 0.000 1.183 115 D HN 0.520 nan 8.370 nan 0.000 0.503 116 N N 1.424 120.133 118.700 0.015 0.000 2.701 116 N HA -0.274 4.466 4.740 -0.000 0.000 0.250 116 N C 0.367 175.855 175.510 -0.037 0.000 1.046 116 N CA 0.595 53.639 53.050 -0.009 0.000 0.733 116 N CB -0.807 37.684 38.487 0.006 0.000 0.973 116 N HN 0.499 nan 8.380 nan 0.000 0.541 117 N N -0.116 118.529 118.700 -0.092 0.000 2.181 117 N HA 0.080 4.820 4.740 -0.000 0.000 0.207 117 N C -0.114 175.343 175.510 -0.088 0.000 1.182 117 N CA -0.030 52.970 53.050 -0.083 0.000 0.893 117 N CB 0.492 38.925 38.487 -0.089 0.000 1.032 117 N HN 0.103 nan 8.380 nan 0.000 0.513 118 R N 0.828 121.264 120.500 -0.107 0.000 2.543 118 R HA 0.224 4.563 4.340 -0.000 0.000 0.277 118 R C -0.223 176.058 176.300 -0.031 0.000 1.074 118 R CA -0.242 55.817 56.100 -0.069 0.000 1.076 118 R CB 0.748 31.012 30.300 -0.060 0.000 0.993 118 R HN 0.208 nan 8.270 nan 0.000 0.459 119 L N 1.201 122.415 121.223 -0.016 0.000 2.360 119 L HA 0.191 4.531 4.340 -0.000 0.000 0.271 119 L C 2.018 178.889 176.870 0.001 0.000 1.057 119 L CA -0.369 54.468 54.840 -0.005 0.000 0.803 119 L CB 1.430 43.489 42.059 -0.000 0.000 1.207 119 L HN 0.772 nan 8.230 nan 0.000 0.445 120 T N -1.687 112.870 114.554 0.004 0.000 2.803 120 T HA -0.132 4.217 4.350 -0.000 0.000 0.269 120 T C 0.364 175.069 174.700 0.009 0.000 1.052 120 T CA 0.989 63.093 62.100 0.007 0.000 1.136 120 T CB -0.254 68.618 68.868 0.007 0.000 0.864 120 T HN 0.752 nan 8.240 nan 0.000 0.467 121 E N 0.162 120.367 120.200 0.009 0.000 2.343 121 E HA 0.394 4.744 4.350 -0.000 0.000 0.278 121 E C -1.220 175.386 176.600 0.011 0.000 0.910 121 E CA -1.061 55.346 56.400 0.011 0.000 0.757 121 E CB 1.325 31.031 29.700 0.010 0.000 1.218 121 E HN 0.280 nan 8.360 nan 0.000 0.435 122 E N 1.850 122.058 120.200 0.014 0.000 2.608 122 E HA -0.098 4.252 4.350 -0.000 0.000 0.259 122 E C -0.753 175.855 176.600 0.013 0.000 0.951 122 E CA 0.089 56.498 56.400 0.015 0.000 0.945 122 E CB 0.604 30.316 29.700 0.020 0.000 0.916 122 E HN 0.328 nan 8.360 nan 0.000 0.477 123 K N 4.110 124.518 120.400 0.012 0.000 2.253 123 K HA 0.162 4.482 4.320 -0.000 0.000 0.277 123 K C -1.145 175.463 176.600 0.014 0.000 1.053 123 K CA -0.312 55.983 56.287 0.013 0.000 0.892 123 K CB 0.743 33.251 32.500 0.014 0.000 1.102 123 K HN 0.241 nan 8.250 nan 0.000 0.469 124 K N 3.388 123.796 120.400 0.013 0.000 2.262 124 K HA 0.248 4.568 4.320 -0.000 0.000 0.282 124 K C -0.773 175.835 176.600 0.013 0.000 1.066 124 K CA -0.825 55.468 56.287 0.011 0.000 0.901 124 K CB 1.354 33.858 32.500 0.006 0.000 1.089 124 K HN 0.272 nan 8.250 nan 0.000 0.476 125 V N 5.636 125.558 119.914 0.013 0.000 2.405 125 V HA 0.117 4.237 4.120 -0.000 0.000 0.264 125 V C -2.131 173.965 176.094 0.004 0.000 1.048 125 V CA -1.990 60.324 62.300 0.022 0.000 0.966 125 V CB 0.297 32.138 31.823 0.030 0.000 1.015 125 V HN 0.607 nan 8.190 nan 0.000 0.477 126 P HA 0.254 nan 4.420 nan 0.000 0.265 126 P C -0.436 176.860 177.300 -0.007 0.000 1.222 126 P CA 0.268 63.370 63.100 0.004 0.000 0.767 126 P CB 0.282 31.998 31.700 0.027 0.000 0.801 127 I N 3.885 124.402 120.570 -0.088 0.000 2.354 127 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 127 I C 0.329 176.337 176.117 -0.182 0.000 0.989 127 I CA -0.535 60.676 61.300 -0.147 0.000 1.188 127 I CB 1.263 39.120 38.000 -0.238 0.000 1.342 127 I HN 0.186 nan 8.210 nan 0.000 0.457 128 N N 7.393 125.996 118.700 -0.163 0.000 2.424 128 N HA 0.508 5.247 4.740 -0.000 0.000 0.271 128 N C -1.052 174.204 175.510 -0.424 0.000 0.985 128 N CA -0.375 52.483 53.050 -0.320 0.000 0.921 128 N CB 2.578 40.983 38.487 -0.135 0.000 1.149 128 N HN 0.485 nan 8.380 nan 0.000 0.492 129 L N 1.332 122.195 121.223 -0.601 0.000 2.313 129 L HA 0.685 5.025 4.340 -0.000 0.000 0.268 129 L C -1.262 175.263 176.870 -0.574 0.000 1.010 129 L CA -0.703 53.900 54.840 -0.395 0.000 0.814 129 L CB 2.046 43.949 42.059 -0.259 0.000 1.304 129 L HN 0.415 nan 8.230 nan 0.000 0.441 130 W N 4.711 125.891 121.300 -0.199 0.000 2.968 130 W HA 0.279 4.939 4.660 -0.000 0.000 0.337 130 W C -1.410 175.026 176.519 -0.138 0.000 1.060 130 W CA -0.775 56.521 57.345 -0.081 0.000 1.240 130 W CB 2.039 31.550 29.460 0.085 0.000 1.370 130 W HN 0.185 nan 8.180 nan 0.000 0.459 131 L N 5.881 127.155 121.223 0.086 0.000 2.504 131 L HA 0.351 4.691 4.340 -0.000 0.000 0.249 131 L C 0.116 177.051 176.870 0.109 0.000 1.120 131 L CA 0.155 55.015 54.840 0.034 0.000 0.997 131 L CB -0.470 41.639 42.059 0.082 0.000 1.349 131 L HN 0.470 nan 8.230 nan 0.000 0.439 132 D N 3.264 123.744 120.400 0.134 0.000 2.832 132 D HA -0.157 4.483 4.640 -0.000 0.000 0.235 132 D C 1.064 177.506 176.300 0.235 0.000 1.081 132 D CA 0.960 55.081 54.000 0.201 0.000 0.744 132 D CB -1.130 39.762 40.800 0.153 0.000 1.086 132 D HN 0.929 nan 8.370 nan 0.000 0.438 133 G N 0.310 109.305 108.800 0.325 0.000 2.412 133 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.252 133 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.252 133 G C 0.507 175.683 174.900 0.461 0.000 1.038 133 G CA 0.861 46.199 45.100 0.397 0.000 0.628 133 G HN 0.432 nan 8.290 nan 0.000 0.531 134 K N 1.939 122.497 120.400 0.264 0.000 2.167 134 K HA 0.334 4.654 4.320 -0.000 0.000 0.275 134 K C 0.874 177.496 176.600 0.036 0.000 1.103 134 K CA -0.077 56.299 56.287 0.148 0.000 0.963 134 K CB 0.422 32.982 32.500 0.100 0.000 1.243 134 K HN 0.629 nan 8.250 nan 0.000 0.407 135 Q N 2.521 122.262 119.800 -0.099 0.000 2.352 135 Q HA -0.139 4.201 4.340 -0.000 0.000 0.326 135 Q C -0.878 174.981 176.000 -0.234 0.000 1.135 135 Q CA 1.135 56.668 55.803 -0.450 0.000 1.000 135 Q CB 0.439 28.885 28.738 -0.486 0.000 1.237 135 Q HN 0.537 nan 8.270 nan 0.000 0.409 136 N N 0.805 119.346 118.700 -0.265 0.000 2.357 136 N HA 0.340 5.080 4.740 -0.000 0.000 0.284 136 N C -1.707 173.721 175.510 -0.136 0.000 1.236 136 N CA -0.889 52.095 53.050 -0.109 0.000 0.774 136 N CB 2.045 40.546 38.487 0.024 0.000 1.534 136 N HN 0.470 nan 8.380 nan 0.000 0.478 137 T N 1.217 115.729 114.554 -0.069 0.000 2.794 137 T HA 0.235 4.585 4.350 -0.000 0.000 0.304 137 T C -0.200 174.477 174.700 -0.038 0.000 0.973 137 T CA -0.338 61.717 62.100 -0.074 0.000 0.972 137 T CB 0.232 69.069 68.868 -0.052 0.000 0.952 137 T HN 0.085 nan 8.240 nan 0.000 0.509 138 V N 7.631 127.486 119.914 -0.098 0.000 2.350 138 V HA 0.308 4.428 4.120 -0.000 0.000 0.276 138 V C -1.584 174.433 176.094 -0.129 0.000 1.028 138 V CA -2.036 60.184 62.300 -0.135 0.000 0.860 138 V CB 0.907 32.506 31.823 -0.374 0.000 0.990 138 V HN 0.736 nan 8.190 nan 0.000 0.453 139 P HA -0.018 nan 4.420 nan 0.000 0.266 139 P C 0.975 178.242 177.300 -0.055 0.000 1.180 139 P CA 0.111 63.193 63.100 -0.030 0.000 0.765 139 P CB 1.328 33.042 31.700 0.024 0.000 0.806 140 L N 1.373 122.574 121.223 -0.036 0.000 2.141 140 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 140 L C 2.190 179.050 176.870 -0.017 0.000 1.094 140 L CA 1.585 56.406 54.840 -0.032 0.000 0.763 140 L CB -0.405 41.642 42.059 -0.020 0.000 0.908 140 L HN 0.343 nan 8.230 nan 0.000 0.437 141 E N -0.765 119.435 120.200 -0.001 0.000 2.268 141 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 141 E C 1.914 178.528 176.600 0.023 0.000 0.995 141 E CA 1.132 57.541 56.400 0.016 0.000 0.836 141 E CB -0.517 29.199 29.700 0.027 0.000 0.763 141 E HN 0.359 nan 8.360 nan 0.000 0.491 142 T N 0.205 114.765 114.554 0.010 0.000 2.594 142 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 142 T C 0.809 175.525 174.700 0.026 0.000 1.070 142 T CA 1.433 63.542 62.100 0.015 0.000 1.166 142 T CB -0.220 68.577 68.868 -0.118 0.000 0.862 142 T HN -0.004 nan 8.240 nan 0.000 0.436 143 V N 3.045 122.958 119.914 -0.001 0.000 2.304 143 V HA 0.340 4.460 4.120 -0.000 0.000 0.278 143 V C -0.256 175.849 176.094 0.018 0.000 1.018 143 V CA -0.851 61.460 62.300 0.020 0.000 0.814 143 V CB 1.282 33.112 31.823 0.013 0.000 1.021 143 V HN 0.340 nan 8.190 nan 0.000 0.440 144 K N 2.264 122.679 120.400 0.025 0.000 2.211 144 K HA 0.904 5.224 4.320 -0.000 0.000 0.237 144 K C -0.310 176.288 176.600 -0.002 0.000 1.002 144 K CA -0.831 55.467 56.287 0.019 0.000 0.885 144 K CB 2.187 34.708 32.500 0.035 0.000 1.136 144 K HN 0.551 nan 8.250 nan 0.000 0.448 145 T N -0.205 114.347 114.554 -0.004 0.000 3.802 145 T HA 0.188 4.538 4.350 -0.000 0.000 0.397 145 T C -1.018 173.677 174.700 -0.008 0.000 1.404 145 T CA -0.715 61.367 62.100 -0.030 0.000 1.151 145 T CB 0.700 69.534 68.868 -0.057 0.000 1.329 145 T HN 0.659 nan 8.240 nan 0.000 0.474 146 N N 1.978 120.677 118.700 -0.001 0.000 2.373 146 N HA 0.221 4.961 4.740 -0.000 0.000 0.181 146 N C 0.239 175.742 175.510 -0.011 0.000 1.082 146 N CA 0.103 53.155 53.050 0.003 0.000 0.885 146 N CB 0.335 38.832 38.487 0.017 0.000 0.977 146 N HN 0.491 nan 8.380 nan 0.000 0.462 147 K N 0.624 121.012 120.400 -0.020 0.000 2.168 147 K HA 0.110 4.430 4.320 -0.000 0.000 0.258 147 K C 0.893 177.484 176.600 -0.015 0.000 1.010 147 K CA -0.206 56.066 56.287 -0.025 0.000 0.929 147 K CB 1.433 33.919 32.500 -0.024 0.000 0.998 147 K HN -0.054 nan 8.250 nan 0.000 0.479 148 K N 1.056 121.449 120.400 -0.012 0.000 2.020 148 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 148 K C 0.051 176.655 176.600 0.006 0.000 1.038 148 K CA 0.754 57.040 56.287 -0.001 0.000 0.947 148 K CB 0.210 32.709 32.500 -0.002 0.000 0.744 148 K HN 0.415 nan 8.250 nan 0.000 0.442 149 N N 2.055 120.760 118.700 0.009 0.000 2.482 149 N HA 0.055 4.795 4.740 -0.000 0.000 0.242 149 N C -0.959 174.560 175.510 0.016 0.000 1.100 149 N CA 0.006 53.068 53.050 0.020 0.000 0.946 149 N CB 1.286 39.792 38.487 0.033 0.000 1.227 149 N HN 0.015 nan 8.380 nan 0.000 0.508 150 V N 2.144 122.060 119.914 0.003 0.000 2.904 150 V HA 0.378 4.498 4.120 -0.000 0.000 0.305 150 V C 0.633 176.716 176.094 -0.018 0.000 1.067 150 V CA -0.451 61.835 62.300 -0.024 0.000 1.044 150 V CB 1.587 33.383 31.823 -0.045 0.000 1.050 150 V HN 0.702 nan 8.190 nan 0.000 0.475 151 T N 2.607 117.137 114.554 -0.041 0.000 2.889 151 T HA 0.287 4.637 4.350 -0.000 0.000 0.291 151 T C 1.049 175.702 174.700 -0.077 0.000 0.995 151 T CA -0.086 61.998 62.100 -0.026 0.000 1.092 151 T CB 1.398 70.257 68.868 -0.016 0.000 0.954 151 T HN 0.500 nan 8.240 nan 0.000 0.506 152 V N 2.640 122.507 119.914 -0.079 0.000 2.453 152 V HA -0.229 3.891 4.120 -0.000 0.000 0.252 152 V C 2.949 178.944 176.094 -0.165 0.000 1.068 152 V CA 2.315 64.474 62.300 -0.236 0.000 1.070 152 V CB -1.142 30.559 31.823 -0.203 0.000 0.664 152 V HN 1.048 nan 8.190 nan 0.000 0.461 153 Q N 0.202 119.965 119.800 -0.062 0.000 2.050 153 Q HA -0.288 4.052 4.340 -0.000 0.000 0.202 153 Q C 2.369 178.260 176.000 -0.182 0.000 0.980 153 Q CA 2.191 57.833 55.803 -0.268 0.000 0.840 153 Q CB -0.209 28.137 28.738 -0.654 0.000 0.898 153 Q HN 0.775 nan 8.270 nan 0.000 0.424 154 E N -0.220 119.864 120.200 -0.195 0.000 2.160 154 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 154 E C 1.857 178.295 176.600 -0.270 0.000 0.991 154 E CA 1.059 57.204 56.400 -0.425 0.000 0.810 154 E CB -0.010 29.249 29.700 -0.735 0.000 0.742 154 E HN 0.440 nan 8.360 nan 0.000 0.466 155 L N 0.038 121.222 121.223 -0.064 0.000 2.084 155 L HA -0.055 4.284 4.340 -0.000 0.000 0.202 155 L C 2.384 179.432 176.870 0.297 0.000 1.074 155 L CA 1.179 56.094 54.840 0.126 0.000 0.757 155 L CB -0.381 41.846 42.059 0.281 0.000 0.918 155 L HN 0.108 nan 8.230 nan 0.000 0.444 156 D N 0.559 121.205 120.400 0.411 0.000 2.092 156 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 156 D C 2.326 178.872 176.300 0.409 0.000 0.994 156 D CA 1.320 55.647 54.000 0.546 0.000 0.828 156 D CB -0.090 41.091 40.800 0.634 0.000 0.963 156 D HN 0.120 nan 8.370 nan 0.000 0.450 157 L N -0.207 121.240 121.223 0.373 0.000 2.197 157 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 157 L C 2.441 179.526 176.870 0.359 0.000 1.095 157 L CA 1.353 56.446 54.840 0.421 0.000 0.764 157 L CB -0.365 41.869 42.059 0.293 0.000 0.897 157 L HN 0.286 nan 8.230 nan 0.000 0.436 158 Q N -1.057 118.910 119.800 0.277 0.000 2.036 158 Q HA -0.069 4.271 4.340 -0.000 0.000 0.195 158 Q C 2.464 178.592 176.000 0.213 0.000 0.971 158 Q CA 1.226 57.164 55.803 0.225 0.000 0.826 158 Q CB -0.236 28.602 28.738 0.168 0.000 0.896 158 Q HN 0.504 nan 8.270 nan 0.000 0.449 159 A N 1.247 124.176 122.820 0.183 0.000 1.917 159 A HA -0.249 4.070 4.320 -0.000 0.000 0.219 159 A C 1.975 179.661 177.584 0.170 0.000 1.182 159 A CA 1.726 53.843 52.037 0.134 0.000 0.633 159 A CB -0.524 18.497 19.000 0.036 0.000 0.819 159 A HN 0.184 nan 8.150 nan 0.000 0.448 160 R N -1.276 119.314 120.500 0.150 0.000 2.293 160 R HA -0.051 4.289 4.340 -0.000 0.000 0.219 160 R C 2.210 178.635 176.300 0.210 0.000 1.091 160 R CA 1.290 57.426 56.100 0.060 0.000 1.004 160 R CB -0.180 29.947 30.300 -0.288 0.000 0.865 160 R HN 0.625 nan 8.270 nan 0.000 0.469 161 R N -1.139 119.520 120.500 0.265 0.000 2.223 161 R HA -0.058 4.282 4.340 -0.000 0.000 0.198 161 R C 1.592 178.042 176.300 0.250 0.000 0.984 161 R CA 0.518 56.782 56.100 0.272 0.000 1.018 161 R CB -0.009 30.404 30.300 0.189 0.000 0.945 161 R HN 0.247 nan 8.270 nan 0.000 0.479 162 Y N 0.876 121.254 120.300 0.130 0.000 2.176 162 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 162 Y C 1.577 177.564 175.900 0.145 0.000 1.122 162 Y CA 1.417 59.586 58.100 0.114 0.000 1.128 162 Y CB -0.058 38.451 38.460 0.083 0.000 1.005 162 Y HN -0.047 nan 8.280 nan 0.000 0.509 163 L N 0.440 121.851 121.223 0.313 0.000 2.351 163 L HA -0.227 4.113 4.340 -0.000 0.000 0.220 163 L C 2.303 179.226 176.870 0.088 0.000 1.127 163 L CA 1.051 56.030 54.840 0.232 0.000 0.786 163 L CB -0.617 41.478 42.059 0.061 0.000 0.914 163 L HN 0.370 nan 8.230 nan 0.000 0.443 164 Q N 0.309 120.148 119.800 0.064 0.000 2.107 164 Q HA -0.092 4.248 4.340 -0.000 0.000 0.195 164 Q C 2.066 178.019 176.000 -0.078 0.000 0.964 164 Q CA 1.184 56.982 55.803 -0.008 0.000 0.833 164 Q CB 0.080 28.883 28.738 0.107 0.000 0.910 164 Q HN 0.497 nan 8.270 nan 0.000 0.465 165 E N 0.175 120.396 120.200 0.035 0.000 2.085 165 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 165 E C 1.894 178.352 176.600 -0.237 0.000 0.994 165 E CA 0.822 57.210 56.400 -0.019 0.000 0.801 165 E CB 0.164 29.860 29.700 -0.007 0.000 0.743 165 E HN 0.018 nan 8.360 nan 0.000 0.453 166 K N 0.047 120.190 120.400 -0.428 0.000 2.141 166 K HA -0.013 4.306 4.320 -0.000 0.000 0.202 166 K C 1.067 177.271 176.600 -0.660 0.000 1.045 166 K CA 0.933 56.830 56.287 -0.650 0.000 0.971 166 K CB 0.248 32.117 32.500 -1.052 0.000 0.795 166 K HN 0.164 nan 8.250 nan 0.000 0.459 167 Y N 1.189 121.389 120.300 -0.168 0.000 2.660 167 Y HA 0.292 4.842 4.550 -0.000 0.000 0.254 167 Y C -0.275 175.567 175.900 -0.097 0.000 1.176 167 Y CA -0.897 57.143 58.100 -0.100 0.000 1.195 167 Y CB -0.099 38.321 38.460 -0.067 0.000 1.190 167 Y HN 0.030 nan 8.280 nan 0.000 0.535 168 N N 1.328 120.013 118.700 -0.024 0.000 2.686 168 N HA -0.225 4.515 4.740 -0.000 0.000 0.261 168 N C 1.022 176.515 175.510 -0.028 0.000 1.001 168 N CA 0.575 53.593 53.050 -0.053 0.000 0.764 168 N CB -0.815 37.654 38.487 -0.029 0.000 0.898 168 N HN 0.428 nan 8.380 nan 0.000 0.544 169 L N -0.137 121.021 121.223 -0.109 0.000 2.042 169 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 169 L C 1.482 178.140 176.870 -0.353 0.000 1.076 169 L CA 1.970 56.625 54.840 -0.308 0.000 0.749 169 L CB -0.215 41.453 42.059 -0.651 0.000 0.893 169 L HN 0.400 nan 8.230 nan 0.000 0.432 170 Y N -1.747 118.597 120.300 0.073 0.000 2.458 170 Y HA 0.268 4.818 4.550 -0.000 0.000 0.256 170 Y C 0.739 176.718 175.900 0.132 0.000 1.159 170 Y CA -0.994 57.186 58.100 0.132 0.000 1.261 170 Y CB -0.488 38.024 38.460 0.087 0.000 1.119 170 Y HN 0.122 nan 8.280 nan 0.000 0.524 171 N N 0.881 119.690 118.700 0.181 0.000 2.513 171 N HA 0.057 4.796 4.740 -0.000 0.000 0.268 171 N C 0.176 175.811 175.510 0.207 0.000 1.180 171 N CA 0.018 53.175 53.050 0.179 0.000 0.948 171 N CB 0.670 39.227 38.487 0.117 0.000 1.083 171 N HN 0.175 nan 8.380 nan 0.000 0.455 172 S N 0.883 116.737 115.700 0.256 0.000 2.572 172 S HA -0.022 4.448 4.470 -0.000 0.000 0.262 172 S C 0.789 175.442 174.600 0.090 0.000 1.375 172 S CA -0.312 57.984 58.200 0.159 0.000 0.996 172 S CB 0.618 63.898 63.200 0.133 0.000 0.892 172 S HN 0.497 nan 8.310 nan 0.000 0.562 173 D N 0.251 120.661 120.400 0.016 0.000 2.178 173 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 173 D C 1.976 178.252 176.300 -0.039 0.000 0.980 173 D CA 1.091 55.085 54.000 -0.009 0.000 0.842 173 D CB -0.222 40.558 40.800 -0.033 0.000 0.948 173 D HN 0.366 nan 8.370 nan 0.000 0.472 174 V N 1.032 120.875 119.914 -0.119 0.000 2.216 174 V HA -0.234 3.886 4.120 -0.000 0.000 0.243 174 V C 1.503 177.501 176.094 -0.160 0.000 1.044 174 V CA 1.245 63.405 62.300 -0.233 0.000 0.995 174 V CB -0.729 30.791 31.823 -0.505 0.000 0.633 174 V HN 0.068 nan 8.190 nan 0.000 0.446 175 F N 0.987 120.945 119.950 0.012 0.000 2.706 175 F HA 0.183 4.710 4.527 -0.000 0.000 0.315 175 F C 0.423 176.225 175.800 0.004 0.000 1.286 175 F CA -0.641 57.365 58.000 0.010 0.000 1.424 175 F CB -2.411 36.599 39.000 0.016 0.000 1.262 175 F HN 0.219 nan 8.300 nan 0.000 0.547 176 D N 0.746 121.217 120.400 0.117 0.000 4.004 176 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 176 D C 0.753 177.099 176.300 0.076 0.000 1.026 176 D CA 1.353 55.396 54.000 0.072 0.000 1.116 176 D CB -0.258 40.576 40.800 0.056 0.000 0.813 176 D HN 0.592 nan 8.370 nan 0.000 0.430 177 G N 1.912 110.752 108.800 0.066 0.000 4.849 177 G HA2 0.170 4.130 3.960 -0.000 0.000 0.247 177 G HA3 0.170 4.130 3.960 -0.000 0.000 0.247 177 G C 1.025 175.961 174.900 0.061 0.000 1.128 177 G CA -0.482 44.660 45.100 0.071 0.000 0.864 177 G HN 0.298 nan 8.290 nan 0.000 0.567 178 K N -0.215 120.218 120.400 0.056 0.000 2.137 178 K HA -0.219 4.101 4.320 -0.000 0.000 0.216 178 K C 1.169 177.803 176.600 0.055 0.000 1.052 178 K CA 1.450 57.769 56.287 0.052 0.000 0.939 178 K CB -0.407 32.131 32.500 0.064 0.000 0.724 178 K HN 0.305 nan 8.250 nan 0.000 0.465 179 V N 2.716 122.676 119.914 0.076 0.000 2.506 179 V HA -0.102 4.018 4.120 -0.000 0.000 0.296 179 V C 1.179 177.318 176.094 0.075 0.000 1.004 179 V CA 0.575 62.928 62.300 0.087 0.000 1.150 179 V CB 0.778 32.652 31.823 0.086 0.000 0.911 179 V HN 0.289 nan 8.190 nan 0.000 0.476 180 Q N 3.928 123.751 119.800 0.039 0.000 2.391 180 Q HA 0.253 4.593 4.340 -0.000 0.000 0.211 180 Q C 0.746 176.675 176.000 -0.118 0.000 0.908 180 Q CA 0.764 56.507 55.803 -0.101 0.000 0.920 180 Q CB 0.718 29.419 28.738 -0.062 0.000 1.056 180 Q HN 0.750 nan 8.270 nan 0.000 0.523 181 R N -1.715 118.885 120.500 0.167 0.000 2.795 181 R HA 0.740 5.080 4.340 -0.000 0.000 0.268 181 R C -0.769 175.735 176.300 0.340 0.000 1.041 181 R CA -0.490 55.817 56.100 0.347 0.000 0.927 181 R CB 1.891 32.372 30.300 0.302 0.000 1.235 181 R HN 0.080 nan 8.270 nan 0.000 0.463 182 G N 0.570 109.546 108.800 0.294 0.000 2.443 182 G HA2 0.413 4.373 3.960 -0.000 0.000 0.303 182 G HA3 0.413 4.373 3.960 -0.000 0.000 0.303 182 G C -2.433 172.517 174.900 0.082 0.000 1.613 182 G CA -0.577 44.565 45.100 0.069 0.000 0.879 182 G HN 0.306 nan 8.290 nan 0.000 0.632 183 L N 1.075 122.337 121.223 0.065 0.000 2.256 183 L HA 0.991 5.331 4.340 -0.000 0.000 0.261 183 L C -0.758 176.116 176.870 0.008 0.000 1.022 183 L CA -1.437 53.459 54.840 0.093 0.000 0.828 183 L CB 2.069 44.232 42.059 0.174 0.000 1.374 183 L HN 0.745 nan 8.230 nan 0.000 0.436 184 I N 1.727 122.297 120.570 -0.001 0.000 2.651 184 I HA 0.450 4.619 4.170 -0.000 0.000 0.287 184 I C -1.695 174.287 176.117 -0.224 0.000 1.244 184 I CA -0.493 60.712 61.300 -0.158 0.000 1.061 184 I CB 1.746 39.662 38.000 -0.140 0.000 1.286 184 I HN 0.315 nan 8.210 nan 0.000 0.434 185 V N 6.811 126.469 119.914 -0.425 0.000 2.398 185 V HA 0.455 4.575 4.120 -0.000 0.000 0.286 185 V C -0.566 175.078 176.094 -0.751 0.000 1.026 185 V CA -0.459 61.556 62.300 -0.474 0.000 0.868 185 V CB 1.273 32.749 31.823 -0.579 0.000 0.982 185 V HN 0.453 nan 8.190 nan 0.000 0.443 186 F N 2.890 122.630 119.950 -0.349 0.000 2.350 186 F HA 0.416 4.943 4.527 -0.000 0.000 0.365 186 F C 0.797 176.455 175.800 -0.236 0.000 1.122 186 F CA -0.347 57.496 58.000 -0.262 0.000 1.139 186 F CB 0.201 39.108 39.000 -0.155 0.000 1.220 186 F HN 0.524 nan 8.300 nan 0.000 0.499 187 H N 1.704 120.624 119.070 -0.250 0.000 2.846 187 H HA 0.325 4.881 4.556 -0.000 0.000 0.278 187 H C 0.171 175.331 175.328 -0.280 0.000 1.117 187 H CA -0.540 55.259 56.048 -0.415 0.000 1.406 187 H CB 0.535 29.649 29.762 -1.080 0.000 1.445 187 H HN 0.561 nan 8.280 nan 0.000 0.469 188 T N -0.319 114.263 114.554 0.045 0.000 2.888 188 T HA 0.204 4.554 4.350 -0.000 0.000 0.284 188 T C 1.277 176.020 174.700 0.072 0.000 1.017 188 T CA -0.628 61.511 62.100 0.066 0.000 1.022 188 T CB 1.930 70.834 68.868 0.060 0.000 1.013 188 T HN 0.539 nan 8.240 nan 0.000 0.465 189 S N 1.015 116.764 115.700 0.081 0.000 2.371 189 S HA -0.062 4.408 4.470 -0.000 0.000 0.219 189 S C 1.853 176.479 174.600 0.042 0.000 1.040 189 S CA 0.864 59.103 58.200 0.065 0.000 0.958 189 S CB -1.326 61.915 63.200 0.068 0.000 0.860 189 S HN 0.931 nan 8.310 nan 0.000 0.487 190 T N -0.162 114.415 114.554 0.039 0.000 3.194 190 T HA 0.374 4.724 4.350 -0.000 0.000 0.251 190 T C 0.161 174.877 174.700 0.027 0.000 1.132 190 T CA -0.181 61.936 62.100 0.029 0.000 1.028 190 T CB -0.295 68.588 68.868 0.026 0.000 0.976 190 T HN 0.538 nan 8.240 nan 0.000 0.535 191 E N 0.723 120.942 120.200 0.031 0.000 2.446 191 E HA 0.452 4.802 4.350 -0.000 0.000 0.276 191 E C -3.004 173.614 176.600 0.030 0.000 0.969 191 E CA -2.741 53.676 56.400 0.028 0.000 0.800 191 E CB 1.422 31.139 29.700 0.029 0.000 1.341 191 E HN 0.045 nan 8.360 nan 0.000 0.460 192 P HA 0.095 nan 4.420 nan 0.000 0.271 192 P C -1.033 176.284 177.300 0.029 0.000 1.216 192 P CA 0.004 63.119 63.100 0.025 0.000 0.776 192 P CB 0.660 32.371 31.700 0.018 0.000 0.881 193 S N 0.770 116.494 115.700 0.040 0.000 2.584 193 S HA 0.285 4.755 4.470 -0.000 0.000 0.273 193 S C -0.087 174.513 174.600 0.001 0.000 1.311 193 S CA -0.649 57.583 58.200 0.053 0.000 1.034 193 S CB 0.538 63.812 63.200 0.124 0.000 0.939 193 S HN 0.150 nan 8.310 nan 0.000 0.513 194 V N 3.414 123.314 119.914 -0.023 0.000 2.364 194 V HA 0.325 4.445 4.120 -0.000 0.000 0.272 194 V C -0.069 175.904 176.094 -0.201 0.000 1.036 194 V CA -0.737 61.463 62.300 -0.167 0.000 0.880 194 V CB 0.547 32.193 31.823 -0.295 0.000 0.991 194 V HN 0.734 nan 8.190 nan 0.000 0.460 195 N N 3.329 121.882 118.700 -0.245 0.000 2.408 195 N HA 0.556 5.296 4.740 -0.000 0.000 0.280 195 N C -1.555 173.891 175.510 -0.106 0.000 1.002 195 N CA -0.423 52.547 53.050 -0.135 0.000 0.907 195 N CB 1.105 39.578 38.487 -0.023 0.000 1.161 195 N HN 0.572 nan 8.380 nan 0.000 0.488 196 Y N 1.016 121.386 120.300 0.118 0.000 2.402 196 Y HA 0.210 4.760 4.550 -0.000 0.000 0.325 196 Y C -0.164 175.768 175.900 0.054 0.000 1.009 196 Y CA -1.323 56.829 58.100 0.086 0.000 1.278 196 Y CB 0.547 39.091 38.460 0.139 0.000 1.105 196 Y HN 0.456 nan 8.280 nan 0.000 0.476 197 D N 2.980 123.505 120.400 0.208 0.000 2.533 197 D HA -0.017 4.623 4.640 -0.000 0.000 0.236 197 D C 0.999 177.359 176.300 0.101 0.000 1.137 197 D CA 0.621 54.708 54.000 0.146 0.000 0.867 197 D CB 1.126 42.006 40.800 0.133 0.000 1.170 197 D HN 0.670 nan 8.370 nan 0.000 0.474 198 L N 3.186 124.439 121.223 0.051 0.000 2.465 198 L HA -0.071 4.269 4.340 -0.000 0.000 0.224 198 L C 1.008 177.706 176.870 -0.286 0.000 1.145 198 L CA 0.485 55.243 54.840 -0.135 0.000 0.834 198 L CB -0.060 41.835 42.059 -0.272 0.000 0.944 198 L HN 0.392 nan 8.230 nan 0.000 0.451 199 F N -1.875 118.141 119.950 0.110 0.000 2.825 199 F HA 0.286 4.813 4.527 -0.000 0.000 0.322 199 F C 1.606 177.450 175.800 0.073 0.000 1.127 199 F CA -0.407 57.662 58.000 0.116 0.000 1.164 199 F CB 0.417 39.475 39.000 0.096 0.000 1.101 199 F HN -0.175 nan 8.300 nan 0.000 0.529 200 G N 0.768 109.680 108.800 0.186 0.000 3.496 200 G HA2 0.429 4.389 3.960 -0.000 0.000 0.273 200 G HA3 0.429 4.389 3.960 -0.000 0.000 0.273 200 G C 0.308 175.244 174.900 0.060 0.000 1.279 200 G CA 0.128 45.299 45.100 0.117 0.000 1.041 200 G HN 0.263 nan 8.290 nan 0.000 0.539 201 A N 0.466 123.323 122.820 0.063 0.000 2.328 201 A HA 0.607 4.926 4.320 -0.000 0.000 0.284 201 A C 0.313 177.902 177.584 0.008 0.000 1.160 201 A CA -0.407 51.631 52.037 0.002 0.000 0.818 201 A CB 0.690 19.689 19.000 -0.003 0.000 1.087 201 A HN 0.327 nan 8.150 nan 0.000 0.504 202 Q N 0.924 120.709 119.800 -0.024 0.000 2.227 202 Q HA 0.571 4.911 4.340 -0.000 0.000 0.245 202 Q C 0.571 176.559 176.000 -0.019 0.000 0.926 202 Q CA 0.635 56.430 55.803 -0.014 0.000 0.895 202 Q CB 1.499 30.225 28.738 -0.021 0.000 1.230 202 Q HN 1.745 nan 8.270 nan 0.000 0.450 203 G N 0.951 109.749 108.800 -0.003 0.000 2.757 203 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.638 203 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.638 203 G C -0.052 174.831 174.900 -0.028 0.000 1.344 203 G CA -0.147 44.955 45.100 0.003 0.000 0.855 203 G HN 0.593 nan 8.290 nan 0.000 0.537 204 Q N -1.180 118.588 119.800 -0.054 0.000 2.322 204 Q HA 0.250 4.590 4.340 -0.000 0.000 0.250 204 Q C 0.045 175.839 176.000 -0.342 0.000 0.853 204 Q CA 0.410 56.086 55.803 -0.212 0.000 0.951 204 Q CB 1.115 29.660 28.738 -0.323 0.000 1.114 204 Q HN 0.534 nan 8.270 nan 0.000 0.523 205 Y N -0.621 119.666 120.300 -0.023 0.000 2.568 205 Y HA 0.188 4.738 4.550 -0.000 0.000 0.327 205 Y C 1.564 177.395 175.900 -0.116 0.000 1.163 205 Y CA -0.567 57.510 58.100 -0.039 0.000 1.219 205 Y CB 1.275 39.758 38.460 0.038 0.000 1.308 205 Y HN -0.159 nan 8.280 nan 0.000 0.503 206 S N 0.717 116.426 115.700 0.015 0.000 2.400 206 S HA -0.220 4.250 4.470 -0.000 0.000 0.232 206 S C 1.826 176.141 174.600 -0.475 0.000 1.025 206 S CA 1.431 59.485 58.200 -0.244 0.000 0.993 206 S CB -0.460 62.565 63.200 -0.292 0.000 0.808 206 S HN 0.837 nan 8.310 nan 0.000 0.478 207 N N 1.883 120.273 118.700 -0.518 0.000 2.272 207 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 207 N C 1.294 176.766 175.510 -0.065 0.000 1.014 207 N CA 2.056 54.888 53.050 -0.363 0.000 0.870 207 N CB -0.708 37.760 38.487 -0.033 0.000 0.975 207 N HN 0.592 nan 8.380 nan 0.000 0.433 208 T N -1.327 113.178 114.554 -0.080 0.000 3.038 208 T HA 0.271 4.621 4.350 -0.000 0.000 0.244 208 T C 2.172 176.775 174.700 -0.163 0.000 1.016 208 T CA -0.231 61.810 62.100 -0.098 0.000 1.098 208 T CB -0.387 68.464 68.868 -0.028 0.000 0.954 208 T HN 0.031 nan 8.240 nan 0.000 0.469 209 L N 0.464 121.604 121.223 -0.137 0.000 2.349 209 L HA 0.121 4.461 4.340 -0.000 0.000 0.220 209 L C 2.075 178.837 176.870 -0.179 0.000 1.130 209 L CA 1.062 55.818 54.840 -0.140 0.000 0.791 209 L CB -0.478 41.509 42.059 -0.120 0.000 0.918 209 L HN 0.268 nan 8.230 nan 0.000 0.444 210 L N -1.702 119.400 121.223 -0.200 0.000 2.664 210 L HA 0.088 4.428 4.340 -0.000 0.000 0.233 210 L C 2.402 179.009 176.870 -0.439 0.000 1.113 210 L CA -0.077 54.681 54.840 -0.136 0.000 0.896 210 L CB -0.126 42.011 42.059 0.130 0.000 1.163 210 L HN 0.110 nan 8.230 nan 0.000 0.497 211 R N 1.080 121.169 120.500 -0.686 0.000 2.117 211 R HA -0.196 4.144 4.340 -0.000 0.000 0.243 211 R C 2.276 178.283 176.300 -0.490 0.000 1.143 211 R CA 1.735 57.329 56.100 -0.843 0.000 0.968 211 R CB -0.489 29.512 30.300 -0.497 0.000 0.863 211 R HN 0.386 nan 8.270 nan 0.000 0.444 212 I N -0.919 119.376 120.570 -0.458 0.000 2.300 212 I HA -0.291 3.879 4.170 -0.000 0.000 0.252 212 I C 0.930 176.801 176.117 -0.410 0.000 1.119 212 I CA 1.868 62.872 61.300 -0.493 0.000 1.384 212 I CB -1.320 36.209 38.000 -0.784 0.000 1.062 212 I HN 0.077 nan 8.210 nan 0.000 0.426 213 Y N 1.187 121.385 120.300 -0.170 0.000 2.462 213 Y HA 0.256 4.806 4.550 -0.000 0.000 0.293 213 Y C 2.554 178.470 175.900 0.027 0.000 1.195 213 Y CA 0.047 58.116 58.100 -0.052 0.000 1.276 213 Y CB -0.759 37.693 38.460 -0.014 0.000 1.082 213 Y HN 0.198 nan 8.280 nan 0.000 0.514 214 R N 0.908 121.466 120.500 0.096 0.000 2.189 214 R HA -0.128 4.212 4.340 -0.000 0.000 0.218 214 R C 0.855 177.283 176.300 0.213 0.000 1.074 214 R CA 1.648 57.864 56.100 0.194 0.000 0.991 214 R CB 0.008 30.382 30.300 0.123 0.000 0.883 214 R HN 0.466 nan 8.270 nan 0.000 0.457 215 D N -1.020 119.484 120.400 0.175 0.000 2.347 215 D HA -0.120 4.520 4.640 -0.000 0.000 0.215 215 D C -0.064 176.382 176.300 0.243 0.000 0.976 215 D CA 0.195 54.310 54.000 0.193 0.000 0.884 215 D CB -0.415 40.471 40.800 0.143 0.000 0.915 215 D HN 0.128 nan 8.370 nan 0.000 0.526 216 N N 0.006 118.855 118.700 0.250 0.000 2.641 216 N HA -0.239 4.501 4.740 -0.000 0.000 0.267 216 N C -1.012 174.628 175.510 0.218 0.000 1.087 216 N CA 0.405 53.609 53.050 0.257 0.000 0.731 216 N CB -0.860 37.863 38.487 0.393 0.000 0.886 216 N HN 0.357 nan 8.380 nan 0.000 0.547 217 K N 0.858 121.365 120.400 0.178 0.000 2.249 217 K HA 0.398 4.718 4.320 -0.000 0.000 0.280 217 K C -0.719 175.938 176.600 0.095 0.000 1.033 217 K CA -0.028 56.337 56.287 0.129 0.000 0.946 217 K CB 0.725 33.290 32.500 0.108 0.000 1.005 217 K HN 0.281 nan 8.250 nan 0.000 0.469 218 T N 5.577 120.182 114.554 0.086 0.000 2.906 218 T HA 0.295 4.645 4.350 -0.000 0.000 0.302 218 T C -0.464 174.262 174.700 0.043 0.000 1.002 218 T CA -0.833 61.308 62.100 0.067 0.000 0.988 218 T CB 0.363 69.297 68.868 0.109 0.000 0.972 218 T HN 0.499 nan 8.240 nan 0.000 0.447 219 I N 0.860 121.443 120.570 0.022 0.000 2.793 219 I HA 0.625 4.795 4.170 -0.000 0.000 0.313 219 I C -0.154 175.980 176.117 0.029 0.000 0.998 219 I CA -1.004 60.312 61.300 0.025 0.000 1.140 219 I CB 1.279 39.292 38.000 0.023 0.000 1.327 219 I HN 0.369 nan 8.210 nan 0.000 0.491 220 N N 2.461 121.181 118.700 0.033 0.000 2.442 220 N HA 0.030 4.769 4.740 -0.000 0.000 0.265 220 N C 1.143 176.676 175.510 0.038 0.000 1.138 220 N CA 0.604 53.673 53.050 0.032 0.000 0.956 220 N CB 1.108 39.615 38.487 0.032 0.000 1.067 220 N HN 0.766 nan 8.380 nan 0.000 0.474 221 S N 3.288 119.007 115.700 0.031 0.000 2.351 221 S HA -0.116 4.354 4.470 -0.000 0.000 0.220 221 S C 0.586 175.214 174.600 0.047 0.000 1.035 221 S CA 0.801 59.023 58.200 0.036 0.000 1.031 221 S CB -0.375 62.837 63.200 0.020 0.000 0.928 221 S HN 0.685 nan 8.310 nan 0.000 0.433 222 E N 1.431 121.655 120.200 0.039 0.000 2.422 222 E HA 0.189 4.539 4.350 -0.000 0.000 0.260 222 E C 0.341 176.976 176.600 0.058 0.000 1.108 222 E CA 0.250 56.675 56.400 0.043 0.000 0.943 222 E CB 0.178 29.895 29.700 0.030 0.000 0.961 222 E HN 0.423 nan 8.360 nan 0.000 0.443 223 N N -0.573 118.163 118.700 0.060 0.000 2.951 223 N HA -0.227 4.513 4.740 -0.000 0.000 0.218 223 N C 0.276 175.872 175.510 0.144 0.000 0.858 223 N CA 1.792 54.885 53.050 0.072 0.000 1.050 223 N CB -1.453 37.071 38.487 0.060 0.000 1.012 223 N HN 0.607 nan 8.380 nan 0.000 0.611 224 M N 1.494 121.190 119.600 0.159 0.000 2.036 224 M HA 0.326 4.806 4.480 -0.000 0.000 0.276 224 M C 0.458 176.964 176.300 0.344 0.000 1.262 224 M CA 0.435 55.878 55.300 0.237 0.000 1.097 224 M CB 0.862 33.536 32.600 0.123 0.000 1.386 224 M HN 0.307 nan 8.290 nan 0.000 0.482 225 H N -1.358 117.762 119.070 0.083 0.000 2.987 225 H HA 0.478 5.034 4.556 -0.000 0.000 0.316 225 H C -1.874 173.467 175.328 0.022 0.000 1.380 225 H CA -1.140 54.941 56.048 0.055 0.000 1.160 225 H CB 0.302 30.105 29.762 0.068 0.000 1.865 225 H HN 0.649 nan 8.280 nan 0.000 0.521 226 I N 0.767 121.311 120.570 -0.042 0.000 2.822 226 I HA 0.741 4.911 4.170 -0.000 0.000 0.312 226 I C 0.356 176.338 176.117 -0.224 0.000 1.011 226 I CA -0.737 60.390 61.300 -0.287 0.000 1.105 226 I CB 1.321 39.125 38.000 -0.327 0.000 1.291 226 I HN 0.845 nan 8.210 nan 0.000 0.474 227 A N 5.540 128.105 122.820 -0.425 0.000 2.427 227 A HA 0.853 5.173 4.320 -0.000 0.000 0.298 227 A C -1.034 176.291 177.584 -0.431 0.000 1.036 227 A CA -0.400 51.456 52.037 -0.302 0.000 0.701 227 A CB 1.335 20.126 19.000 -0.347 0.000 1.250 227 A HN 0.569 nan 8.150 nan 0.000 0.412 228 I N 1.705 122.064 120.570 -0.352 0.000 2.533 228 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 228 I C -1.636 174.286 176.117 -0.324 0.000 1.056 228 I CA -0.574 60.523 61.300 -0.338 0.000 1.057 228 I CB 2.216 40.068 38.000 -0.248 0.000 1.240 228 I HN 0.641 nan 8.210 nan 0.000 0.423 229 Y N 5.862 126.106 120.300 -0.094 0.000 2.346 229 Y HA 0.626 5.176 4.550 -0.000 0.000 0.332 229 Y C -0.495 175.084 175.900 -0.535 0.000 0.985 229 Y CA -0.682 57.258 58.100 -0.267 0.000 1.112 229 Y CB 1.662 39.923 38.460 -0.331 0.000 1.170 229 Y HN 0.238 nan 8.280 nan 0.000 0.447 230 L N 3.603 124.540 121.223 -0.477 0.000 2.319 230 L HA 0.637 4.977 4.340 -0.000 0.000 0.267 230 L C -1.399 175.072 176.870 -0.665 0.000 1.011 230 L CA -1.287 53.270 54.840 -0.473 0.000 0.818 230 L CB 2.097 43.967 42.059 -0.315 0.000 1.316 230 L HN 0.493 nan 8.230 nan 0.000 0.432 231 Y N -1.399 118.937 120.300 0.059 0.000 2.457 231 Y HA 0.243 4.793 4.550 -0.000 0.000 0.343 231 Y C 0.906 176.828 175.900 0.037 0.000 0.994 231 Y CA -1.025 57.103 58.100 0.047 0.000 1.031 231 Y CB 2.076 40.556 38.460 0.034 0.000 1.246 231 Y HN 0.612 nan 8.280 nan 0.000 0.449 232 T N -3.141 111.523 114.554 0.185 0.000 3.081 232 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 232 T C 0.586 175.334 174.700 0.080 0.000 1.100 232 T CA 0.127 62.291 62.100 0.106 0.000 1.038 232 T CB 0.024 68.944 68.868 0.085 0.000 0.962 232 T HN 0.361 nan 8.240 nan 0.000 0.516 233 S N 0.000 115.760 115.700 0.099 0.000 2.498 233 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 233 S CA 0.000 58.222 58.200 0.037 0.000 1.107 233 S CB 0.000 63.206 63.200 0.011 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517