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 1lbs_1_D DATA FIRST_RESID 1 DATA SEQUENCE LPSGSDPAFS QPKSVLDAGL TcQGASPSSV SKPILLVPGT GTTGPQSFDS DATA SEQUENCE NWIPLSTQLG YTPcWISPPP FMLNDTQVNT EYMVNAITAL YAGSGNNKLP DATA SEQUENCE VLTWSQGGLV AQWGLTFFPS IRSKVDRLMA FAPDYKGTVL AGPLDALAVS DATA SEQUENCE APSVWQQTTG SALTTALRNA GGLTQIVPTT NLYSATDEIV QPQVSNSPLD DATA SEQUENCE SSYLFNGKNV QAQAVcGPLF VIDHAGSLTS QFSYVVGRSA LRSTTGQARS DATA SEQUENCE ADYGITDcNP LPANDLTPEQ KVAAAALLAP AAAAIVAGPK QNcEPDLMPY DATA SEQUENCE ARPFAVGKRT cSGIVTP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.756 176.870 -0.190 0.000 1.165 1 L CA 0.000 54.709 54.840 -0.217 0.000 0.813 1 L CB 0.000 41.941 42.059 -0.196 0.000 0.961 2 P HA 0.477 nan 4.420 nan 0.000 0.266 2 P C -1.078 176.138 177.300 -0.139 0.000 1.193 2 P CA -0.031 62.977 63.100 -0.154 0.000 0.770 2 P CB 0.646 32.218 31.700 -0.214 0.000 0.836 3 S N -0.571 115.077 115.700 -0.086 0.000 2.671 3 S HA 0.868 5.338 4.470 0.000 0.000 0.277 3 S C -0.082 174.475 174.600 -0.072 0.000 1.165 3 S CA -0.134 58.016 58.200 -0.084 0.000 0.822 3 S CB 1.723 64.883 63.200 -0.067 0.000 1.150 3 S HN 0.986 nan 8.310 nan 0.000 0.479 4 G N 0.616 109.372 108.800 -0.074 0.000 2.384 4 G HA2 0.128 4.088 3.960 0.000 0.000 0.204 4 G HA3 0.128 4.088 3.960 0.000 0.000 0.204 4 G C -0.554 174.290 174.900 -0.094 0.000 1.237 4 G CA -0.409 44.649 45.100 -0.071 0.000 1.060 4 G HN 1.426 nan 8.290 nan 0.000 0.514 5 S N 1.079 116.720 115.700 -0.098 0.000 2.580 5 S HA 0.497 4.968 4.470 0.000 0.000 0.274 5 S C -0.089 174.397 174.600 -0.190 0.000 1.329 5 S CA -0.384 57.745 58.200 -0.120 0.000 1.036 5 S CB 1.086 64.226 63.200 -0.100 0.000 0.919 5 S HN 0.593 nan 8.310 nan 0.000 0.515 6 D N 2.830 123.092 120.400 -0.229 0.000 2.399 6 D HA 0.269 4.909 4.640 0.000 0.000 0.241 6 D C -2.040 173.983 176.300 -0.462 0.000 1.133 6 D CA -0.924 52.833 54.000 -0.405 0.000 0.890 6 D CB -0.023 40.632 40.800 -0.243 0.000 1.201 6 D HN 0.209 nan 8.370 nan 0.000 0.432 7 P HA 0.239 nan 4.420 nan 0.000 0.272 7 P C -0.869 176.295 177.300 -0.227 0.000 1.230 7 P CA -0.387 62.453 63.100 -0.434 0.000 0.788 7 P CB 0.600 31.918 31.700 -0.637 0.000 0.949 8 A N 1.652 124.427 122.820 -0.075 0.000 2.366 8 A HA 0.374 4.694 4.320 0.000 0.000 0.249 8 A C -0.377 177.298 177.584 0.151 0.000 1.084 8 A CA -0.053 51.949 52.037 -0.059 0.000 0.794 8 A CB -0.424 18.575 19.000 -0.000 0.000 1.034 8 A HN 0.341 nan 8.150 nan 0.000 0.491 9 F N 0.818 120.857 119.950 0.147 0.000 2.396 9 F HA 0.259 4.786 4.527 0.000 0.000 0.343 9 F C 1.909 177.774 175.800 0.108 0.000 1.104 9 F CA -0.304 57.785 58.000 0.148 0.000 1.161 9 F CB 1.232 40.277 39.000 0.075 0.000 1.146 9 F HN 0.650 nan 8.300 nan 0.000 0.522 10 S N 0.747 116.638 115.700 0.318 0.000 2.453 10 S HA -0.014 4.457 4.470 0.000 0.000 0.231 10 S C 0.511 175.190 174.600 0.132 0.000 1.005 10 S CA 0.239 58.552 58.200 0.188 0.000 0.949 10 S CB -0.206 63.088 63.200 0.156 0.000 0.774 10 S HN 0.588 nan 8.310 nan 0.000 0.510 11 Q N 2.099 121.965 119.800 0.109 0.000 2.222 11 Q HA 0.523 4.863 4.340 0.000 0.000 0.252 11 Q C -2.877 173.143 176.000 0.033 0.000 0.926 11 Q CA -2.534 53.285 55.803 0.026 0.000 0.899 11 Q CB 0.441 29.127 28.738 -0.086 0.000 1.250 11 Q HN 0.193 nan 8.270 nan 0.000 0.441 12 P HA 0.038 nan 4.420 nan 0.000 0.271 12 P C 0.432 177.722 177.300 -0.017 0.000 1.216 12 P CA -0.114 62.999 63.100 0.022 0.000 0.771 12 P CB 0.657 32.365 31.700 0.013 0.000 0.864 13 K N 1.980 122.395 120.400 0.026 0.000 2.211 13 K HA -0.163 4.158 4.320 0.000 0.000 0.204 13 K C 1.451 178.026 176.600 -0.042 0.000 1.047 13 K CA 2.020 58.308 56.287 0.002 0.000 0.935 13 K CB -0.452 32.091 32.500 0.071 0.000 0.728 13 K HN 0.415 nan 8.250 nan 0.000 0.452 14 S N 0.066 115.753 115.700 -0.021 0.000 2.423 14 S HA -0.082 4.389 4.470 0.000 0.000 0.231 14 S C 1.939 176.518 174.600 -0.034 0.000 1.014 14 S CA 1.047 59.235 58.200 -0.019 0.000 0.965 14 S CB -0.311 62.887 63.200 -0.002 0.000 0.785 14 S HN 0.150 nan 8.310 nan 0.000 0.495 15 V N 2.150 122.028 119.914 -0.059 0.000 2.346 15 V HA 0.011 4.131 4.120 0.000 0.000 0.244 15 V C 2.472 178.462 176.094 -0.173 0.000 1.037 15 V CA 1.362 63.625 62.300 -0.062 0.000 1.029 15 V CB -0.787 31.004 31.823 -0.053 0.000 0.663 15 V HN 0.453 nan 8.190 nan 0.000 0.454 16 L N -0.182 120.823 121.223 -0.364 0.000 2.131 16 L HA -0.166 4.174 4.340 0.000 0.000 0.210 16 L C 2.223 178.938 176.870 -0.259 0.000 1.092 16 L CA 1.338 55.795 54.840 -0.638 0.000 0.759 16 L CB -0.712 40.967 42.059 -0.635 0.000 0.903 16 L HN 0.336 nan 8.230 nan 0.000 0.435 17 D N 0.307 120.631 120.400 -0.126 0.000 2.183 17 D HA -0.074 4.566 4.640 0.000 0.000 0.203 17 D C 2.260 178.554 176.300 -0.009 0.000 0.969 17 D CA 1.281 55.252 54.000 -0.049 0.000 0.842 17 D CB 0.161 40.944 40.800 -0.028 0.000 0.957 17 D HN 0.268 nan 8.370 nan 0.000 0.484 18 A N 0.623 123.449 122.820 0.010 0.000 1.972 18 A HA -0.031 4.290 4.320 0.000 0.000 0.219 18 A C 2.272 179.914 177.584 0.097 0.000 1.169 18 A CA 1.800 53.866 52.037 0.048 0.000 0.635 18 A CB -0.832 18.202 19.000 0.056 0.000 0.810 18 A HN 0.287 nan 8.150 nan 0.000 0.446 19 G N -1.424 107.500 108.800 0.207 0.000 2.679 19 G HA2 0.273 4.234 3.960 0.000 0.000 0.212 19 G HA3 0.273 4.234 3.960 0.000 0.000 0.212 19 G C 0.416 175.405 174.900 0.148 0.000 1.137 19 G CA 0.496 45.763 45.100 0.279 0.000 0.787 19 G HN 0.425 nan 8.290 nan 0.000 0.534 20 L N 0.724 121.981 121.223 0.057 0.000 2.334 20 L HA 0.771 5.112 4.340 0.000 0.000 0.275 20 L C -0.645 176.114 176.870 -0.185 0.000 1.036 20 L CA -0.168 54.637 54.840 -0.059 0.000 0.807 20 L CB 2.356 44.386 42.059 -0.049 0.000 1.231 20 L HN -0.103 nan 8.230 nan 0.000 0.438 21 T N 2.597 116.884 114.554 -0.445 0.000 2.982 21 T HA 0.461 4.811 4.350 0.000 0.000 0.321 21 T C -1.363 172.767 174.700 -0.950 0.000 1.229 21 T CA -0.438 61.295 62.100 -0.612 0.000 1.044 21 T CB 1.085 69.588 68.868 -0.608 0.000 1.184 21 T HN 0.653 nan 8.240 nan 0.000 0.477 22 c N 1.912 120.148 118.600 -0.606 0.000 2.493 22 c HA 0.557 5.128 4.570 0.000 0.000 0.326 22 c C 0.328 174.228 174.090 -0.316 0.000 1.200 22 c CA -0.840 55.205 56.329 -0.473 0.000 1.739 22 c CB 1.481 43.869 42.510 -0.203 0.000 2.300 22 c HN 0.919 nan 8.230 nan 0.000 0.500 23 Q N 1.117 120.856 119.800 -0.102 0.000 2.324 23 Q HA 0.377 4.717 4.340 0.000 0.000 0.257 23 Q C 0.950 176.994 176.000 0.074 0.000 1.080 23 Q CA 0.930 56.818 55.803 0.141 0.000 0.907 23 Q CB 0.191 29.122 28.738 0.322 0.000 1.274 23 Q HN 1.194 nan 8.270 nan 0.000 0.434 24 G N 2.843 111.677 108.800 0.056 0.000 2.295 24 G HA2 -0.129 3.832 3.960 0.000 0.000 0.287 24 G HA3 -0.129 3.832 3.960 0.000 0.000 0.287 24 G C -0.200 174.710 174.900 0.017 0.000 1.055 24 G CA 0.322 45.446 45.100 0.040 0.000 0.922 24 G HN 1.015 nan 8.290 nan 0.000 0.503 25 A N -1.779 121.037 122.820 -0.006 0.000 2.586 25 A HA 0.903 5.224 4.320 0.000 0.000 0.291 25 A C -0.191 177.373 177.584 -0.034 0.000 1.062 25 A CA 0.594 52.623 52.037 -0.013 0.000 0.666 25 A CB 0.757 19.753 19.000 -0.006 0.000 1.281 25 A HN 1.671 nan 8.150 nan 0.000 0.421 26 S N -0.336 115.348 115.700 -0.027 0.000 2.608 26 S HA 0.653 5.124 4.470 0.000 0.000 0.291 26 S C -1.921 172.658 174.600 -0.036 0.000 1.146 26 S CA -1.664 56.516 58.200 -0.034 0.000 1.043 26 S CB 1.136 64.324 63.200 -0.019 0.000 1.037 26 S HN 0.369 nan 8.310 nan 0.000 0.520 27 P HA -0.058 nan 4.420 nan 0.000 0.220 27 P C 1.271 178.565 177.300 -0.010 0.000 1.148 27 P CA 0.973 64.053 63.100 -0.032 0.000 0.803 27 P CB 0.025 31.703 31.700 -0.036 0.000 0.782 28 S N -2.976 112.719 115.700 -0.008 0.000 2.453 28 S HA 0.058 4.528 4.470 0.000 0.000 0.231 28 S C 1.179 175.777 174.600 -0.003 0.000 1.005 28 S CA 0.483 58.683 58.200 -0.001 0.000 0.949 28 S CB -0.409 62.791 63.200 0.000 0.000 0.774 28 S HN -0.081 nan 8.310 nan 0.000 0.510 29 S N 0.472 116.168 115.700 -0.007 0.000 2.386 29 S HA 0.533 5.004 4.470 0.000 0.000 0.152 29 S C -1.105 173.491 174.600 -0.006 0.000 1.511 29 S CA -0.505 57.691 58.200 -0.007 0.000 1.246 29 S CB 1.056 64.252 63.200 -0.006 0.000 1.338 29 S HN 0.342 nan 8.310 nan 0.000 0.409 30 V N 3.428 123.339 119.914 -0.004 0.000 2.735 30 V HA 0.924 5.044 4.120 0.000 0.000 0.310 30 V C -0.539 175.560 176.094 0.009 0.000 1.061 30 V CA -0.388 61.914 62.300 0.002 0.000 0.913 30 V CB 2.220 34.042 31.823 -0.001 0.000 1.005 30 V HN 0.692 nan 8.190 nan 0.000 0.428 31 S N 4.388 120.097 115.700 0.016 0.000 2.513 31 S HA 0.666 5.136 4.470 0.000 0.000 0.299 31 S C -0.238 174.383 174.600 0.036 0.000 1.087 31 S CA -0.380 57.828 58.200 0.014 0.000 1.012 31 S CB 1.553 64.752 63.200 -0.000 0.000 1.044 31 S HN 1.151 nan 8.310 nan 0.000 0.485 32 K N 1.044 121.470 120.400 0.042 0.000 3.148 32 K HA -0.094 4.227 4.320 0.000 0.000 0.267 32 K C -2.506 174.219 176.600 0.207 0.000 0.996 32 K CA 0.883 57.219 56.287 0.082 0.000 0.737 32 K CB -1.215 31.266 32.500 -0.031 0.000 1.308 32 K HN 0.669 nan 8.250 nan 0.000 0.470 33 P HA 0.224 nan 4.420 nan 0.000 0.277 33 P C -0.414 176.978 177.300 0.154 0.000 1.240 33 P CA -0.400 62.793 63.100 0.154 0.000 0.798 33 P CB 1.116 32.861 31.700 0.075 0.000 0.979 34 I N 2.121 122.736 120.570 0.076 0.000 2.545 34 I HA 0.346 4.516 4.170 0.000 0.000 0.292 34 I C -1.277 174.819 176.117 -0.034 0.000 1.040 34 I CA -1.542 59.713 61.300 -0.074 0.000 1.068 34 I CB 1.925 39.733 38.000 -0.321 0.000 1.251 34 I HN 0.125 nan 8.210 nan 0.000 0.424 35 L N 8.129 129.324 121.223 -0.046 0.000 2.289 35 L HA 0.538 4.879 4.340 0.000 0.000 0.285 35 L C -1.408 175.437 176.870 -0.042 0.000 1.049 35 L CA -0.143 54.692 54.840 -0.007 0.000 0.804 35 L CB 1.198 43.266 42.059 0.014 0.000 1.195 35 L HN 0.484 nan 8.230 nan 0.000 0.428 36 L N 6.311 127.540 121.223 0.010 0.000 2.319 36 L HA 0.520 4.860 4.340 0.000 0.000 0.281 36 L C -0.883 176.111 176.870 0.208 0.000 1.005 36 L CA -0.899 53.863 54.840 -0.130 0.000 0.828 36 L CB 1.714 43.536 42.059 -0.395 0.000 1.227 36 L HN 0.286 nan 8.230 nan 0.000 0.415 37 V N 4.545 124.621 119.914 0.271 0.000 2.328 37 V HA 0.326 4.447 4.120 0.000 0.000 0.278 37 V C -1.814 174.618 176.094 0.563 0.000 1.021 37 V CA -1.628 60.892 62.300 0.366 0.000 0.838 37 V CB 0.986 32.936 31.823 0.212 0.000 0.999 37 V HN 0.571 nan 8.190 nan 0.000 0.447 38 P HA 0.206 nan 4.420 nan 0.000 0.273 38 P C 0.287 177.653 177.300 0.110 0.000 1.250 38 P CA 0.214 63.441 63.100 0.211 0.000 0.793 38 P CB 1.121 32.884 31.700 0.105 0.000 1.011 39 G N -0.257 108.557 108.800 0.023 0.000 2.535 39 G HA2 0.350 4.311 3.960 0.000 0.000 0.303 39 G HA3 0.350 4.311 3.960 0.000 0.000 0.303 39 G C -0.540 174.273 174.900 -0.146 0.000 1.237 39 G CA -0.420 44.535 45.100 -0.240 0.000 0.986 39 G HN 0.433 nan 8.290 nan 0.000 0.494 40 T N -0.102 114.335 114.554 -0.195 0.000 2.934 40 T HA 0.373 4.723 4.350 0.000 0.000 0.306 40 T C 1.519 176.183 174.700 -0.059 0.000 1.042 40 T CA 1.523 63.557 62.100 -0.109 0.000 1.145 40 T CB 0.721 69.505 68.868 -0.139 0.000 0.982 40 T HN 1.839 nan 8.240 nan 0.000 0.544 41 G N 2.419 111.227 108.800 0.014 0.000 2.176 41 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 41 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 41 G C 0.318 175.275 174.900 0.096 0.000 0.979 41 G CA 0.333 45.443 45.100 0.016 0.000 0.641 41 G HN 1.249 nan 8.290 nan 0.000 0.530 42 T N -1.724 112.937 114.554 0.178 0.000 2.916 42 T HA 0.779 5.130 4.350 0.000 0.000 0.292 42 T C 0.125 174.953 174.700 0.213 0.000 1.064 42 T CA 0.527 62.765 62.100 0.230 0.000 1.011 42 T CB 2.217 71.159 68.868 0.123 0.000 1.152 42 T HN 1.190 nan 8.240 nan 0.000 0.510 43 T N -1.401 113.259 114.554 0.176 0.000 2.927 43 T HA 0.576 4.926 4.350 0.000 0.000 0.281 43 T C 1.736 176.450 174.700 0.023 0.000 0.998 43 T CA -0.223 61.913 62.100 0.061 0.000 1.019 43 T CB 0.848 69.740 68.868 0.040 0.000 1.061 43 T HN 0.912 nan 8.240 nan 0.000 0.518 44 G N 1.010 109.853 108.800 0.072 0.000 2.476 44 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 44 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 44 G C -0.965 173.764 174.900 -0.285 0.000 1.164 44 G CA 0.728 45.855 45.100 0.044 0.000 0.768 44 G HN 0.638 nan 8.290 nan 0.000 0.560 45 P HA -0.036 nan 4.420 nan 0.000 0.216 45 P C 1.868 179.032 177.300 -0.228 0.000 1.153 45 P CA 1.131 63.960 63.100 -0.451 0.000 0.848 45 P CB -0.041 31.454 31.700 -0.340 0.000 0.787 46 Q N -1.054 118.666 119.800 -0.134 0.000 2.234 46 Q HA -0.122 4.218 4.340 0.000 0.000 0.206 46 Q C 2.215 178.119 176.000 -0.160 0.000 0.980 46 Q CA 1.413 57.161 55.803 -0.092 0.000 0.869 46 Q CB -0.442 28.298 28.738 0.003 0.000 0.912 46 Q HN 0.186 nan 8.270 nan 0.000 0.436 47 S N -1.173 114.367 115.700 -0.268 0.000 2.404 47 S HA 0.046 4.516 4.470 0.000 0.000 0.223 47 S C 0.810 175.021 174.600 -0.648 0.000 1.040 47 S CA 0.514 58.402 58.200 -0.520 0.000 0.957 47 S CB 0.232 62.956 63.200 -0.794 0.000 0.826 47 S HN 0.295 nan 8.310 nan 0.000 0.491 48 F N 1.141 121.017 119.950 -0.123 0.000 2.706 48 F HA 0.281 4.809 4.527 0.000 0.000 0.313 48 F C 1.212 176.920 175.800 -0.154 0.000 1.096 48 F CA -0.429 57.505 58.000 -0.112 0.000 1.219 48 F CB 0.113 39.094 39.000 -0.033 0.000 1.051 48 F HN 0.142 nan 8.300 nan 0.000 0.568 49 D N -0.553 119.804 120.400 -0.071 0.000 2.349 49 D HA -0.056 4.584 4.640 0.000 0.000 0.224 49 D C 1.504 177.753 176.300 -0.086 0.000 1.029 49 D CA 0.990 54.929 54.000 -0.102 0.000 0.879 49 D CB -0.519 40.175 40.800 -0.177 0.000 0.906 49 D HN 0.238 nan 8.370 nan 0.000 0.528 50 S N -1.158 114.483 115.700 -0.098 0.000 2.539 50 S HA 0.125 4.595 4.470 0.000 0.000 0.221 50 S C 0.762 175.274 174.600 -0.148 0.000 0.987 50 S CA 0.140 58.268 58.200 -0.119 0.000 0.929 50 S CB -0.394 62.727 63.200 -0.133 0.000 0.832 50 S HN 0.443 nan 8.310 nan 0.000 0.492 51 N N -0.628 118.000 118.700 -0.120 0.000 3.234 51 N HA 0.257 4.997 4.740 0.000 0.000 0.237 51 N C 0.715 176.101 175.510 -0.208 0.000 1.372 51 N CA -0.464 52.457 53.050 -0.215 0.000 1.273 51 N CB -0.662 37.690 38.487 -0.226 0.000 0.973 51 N HN 0.223 nan 8.380 nan 0.000 0.898 52 W N 0.726 122.026 121.300 0.000 0.000 2.800 52 W HA 0.422 5.082 4.660 0.000 0.000 0.249 52 W C 1.513 178.025 176.519 -0.011 0.000 1.294 52 W CA -0.102 57.232 57.345 -0.019 0.000 1.402 52 W CB -0.095 29.308 29.460 -0.095 0.000 1.126 52 W HN 0.183 nan 8.180 nan 0.000 0.652 53 I N 0.885 121.564 120.570 0.182 0.000 2.133 53 I HA -0.206 3.964 4.170 0.000 0.000 0.238 53 I C -0.467 175.720 176.117 0.117 0.000 1.074 53 I CA 1.205 62.586 61.300 0.136 0.000 1.342 53 I CB -1.555 36.460 38.000 0.025 0.000 1.053 53 I HN -0.200 nan 8.210 nan 0.000 0.404 54 P HA -0.138 nan 4.420 nan 0.000 0.217 54 P C 1.845 179.151 177.300 0.009 0.000 1.150 54 P CA 1.456 64.560 63.100 0.006 0.000 0.832 54 P CB 0.003 31.667 31.700 -0.060 0.000 0.787 55 L N -0.658 120.543 121.223 -0.037 0.000 2.156 55 L HA -0.109 4.231 4.340 0.000 0.000 0.208 55 L C 2.408 179.413 176.870 0.225 0.000 1.095 55 L CA 1.819 56.637 54.840 -0.036 0.000 0.770 55 L CB -1.060 40.742 42.059 -0.427 0.000 0.914 55 L HN 0.100 nan 8.230 nan 0.000 0.439 56 S N -2.117 113.783 115.700 0.334 0.000 2.461 56 S HA -0.097 4.373 4.470 0.000 0.000 0.228 56 S C 1.888 176.711 174.600 0.370 0.000 1.005 56 S CA 1.018 59.470 58.200 0.420 0.000 0.942 56 S CB -0.445 62.945 63.200 0.316 0.000 0.776 56 S HN 0.278 nan 8.310 nan 0.000 0.514 57 T N 3.590 118.290 114.554 0.244 0.000 2.674 57 T HA -0.173 4.177 4.350 0.000 0.000 0.265 57 T C 2.021 176.806 174.700 0.141 0.000 1.039 57 T CA 1.858 64.066 62.100 0.180 0.000 1.150 57 T CB -0.506 68.440 68.868 0.130 0.000 0.864 57 T HN 0.844 nan 8.240 nan 0.000 0.427 58 Q N 0.846 120.720 119.800 0.124 0.000 2.437 58 Q HA 0.086 4.426 4.340 0.000 0.000 0.210 58 Q C 1.613 177.683 176.000 0.116 0.000 0.972 58 Q CA 0.938 56.797 55.803 0.094 0.000 0.903 58 Q CB -0.541 28.233 28.738 0.059 0.000 0.967 58 Q HN 0.429 nan 8.270 nan 0.000 0.486 59 L N 0.342 121.677 121.223 0.187 0.000 2.629 59 L HA 0.330 4.671 4.340 0.000 0.000 0.230 59 L C 0.851 177.714 176.870 -0.012 0.000 1.151 59 L CA 0.305 55.248 54.840 0.172 0.000 0.924 59 L CB 0.201 42.469 42.059 0.348 0.000 1.137 59 L HN 0.509 nan 8.230 nan 0.000 0.457 60 G N -1.276 107.514 108.800 -0.016 0.000 2.132 60 G HA2 -0.301 3.660 3.960 0.000 0.000 0.234 60 G HA3 -0.301 3.660 3.960 0.000 0.000 0.234 60 G C -0.169 174.588 174.900 -0.238 0.000 0.989 60 G CA -0.389 44.623 45.100 -0.146 0.000 0.676 60 G HN 0.235 nan 8.290 nan 0.000 0.522 61 Y N 0.112 120.458 120.300 0.078 0.000 2.453 61 Y HA 0.647 5.197 4.550 0.000 0.000 0.326 61 Y C 0.970 176.917 175.900 0.078 0.000 1.186 61 Y CA -0.357 57.788 58.100 0.075 0.000 1.200 61 Y CB 1.730 40.245 38.460 0.090 0.000 1.247 61 Y HN 0.031 nan 8.280 nan 0.000 0.482 62 T N 5.270 119.977 114.554 0.255 0.000 2.801 62 T HA 0.258 4.608 4.350 0.000 0.000 0.306 62 T C -2.772 172.036 174.700 0.179 0.000 1.020 62 T CA -1.648 60.554 62.100 0.170 0.000 0.948 62 T CB 0.511 69.440 68.868 0.102 0.000 0.962 62 T HN 0.242 nan 8.240 nan 0.000 0.465 63 P HA 0.238 nan 4.420 nan 0.000 0.266 63 P C -0.648 176.776 177.300 0.207 0.000 1.215 63 P CA -0.267 62.996 63.100 0.272 0.000 0.763 63 P CB 0.146 32.084 31.700 0.396 0.000 0.806 64 c N 4.829 123.482 118.600 0.088 0.000 2.493 64 c HA 0.806 5.376 4.570 0.000 0.000 0.326 64 c C -0.237 173.865 174.090 0.020 0.000 1.200 64 c CA -0.171 56.042 56.329 -0.193 0.000 1.739 64 c CB 0.690 43.108 42.510 -0.154 0.000 2.300 64 c HN 0.813 nan 8.230 nan 0.000 0.500 65 W N 1.597 122.936 121.300 0.065 0.000 3.118 65 W HA 0.825 5.486 4.660 0.000 0.000 0.328 65 W C -1.198 175.376 176.519 0.092 0.000 1.239 65 W CA -1.330 56.070 57.345 0.090 0.000 1.176 65 W CB 0.092 29.646 29.460 0.156 0.000 1.433 65 W HN 0.767 nan 8.180 nan 0.000 0.562 66 I N -0.012 120.738 120.570 0.300 0.000 2.648 66 I HA 0.841 5.012 4.170 0.000 0.000 0.304 66 I C -0.373 175.874 176.117 0.217 0.000 1.009 66 I CA -1.105 60.313 61.300 0.197 0.000 1.114 66 I CB 2.376 40.469 38.000 0.155 0.000 1.293 66 I HN 0.407 nan 8.210 nan 0.000 0.449 67 S N 4.053 119.793 115.700 0.066 0.000 2.216 67 S HA 0.416 4.886 4.470 0.000 0.000 0.156 67 S C -2.501 171.906 174.600 -0.320 0.000 1.665 67 S CA -0.777 57.401 58.200 -0.036 0.000 1.262 67 S CB 0.466 63.689 63.200 0.039 0.000 1.207 67 S HN 0.527 nan 8.310 nan 0.000 0.427 68 P HA 0.215 nan 4.420 nan 0.000 0.267 68 P C -2.493 174.530 177.300 -0.460 0.000 1.205 68 P CA -0.949 61.621 63.100 -0.883 0.000 0.765 68 P CB 0.132 31.382 31.700 -0.750 0.000 0.828 69 P HA 0.290 nan 4.420 nan 0.000 0.286 69 P C -2.672 174.556 177.300 -0.120 0.000 1.261 69 P CA -2.211 60.744 63.100 -0.241 0.000 0.821 69 P CB 0.408 32.001 31.700 -0.177 0.000 1.013 70 P HA 0.307 nan 4.420 nan 0.000 0.298 70 P C -0.520 176.826 177.300 0.076 0.000 1.365 70 P CA -0.665 62.398 63.100 -0.063 0.000 0.835 70 P CB 0.007 31.765 31.700 0.096 0.000 0.948 71 F N 2.498 122.417 119.950 -0.051 0.000 3.067 71 F HA -0.245 4.282 4.527 0.000 0.000 0.279 71 F C 1.263 177.028 175.800 -0.060 0.000 0.945 71 F CA 0.316 58.288 58.000 -0.048 0.000 0.948 71 F CB -1.855 37.125 39.000 -0.034 0.000 0.898 71 F HN 0.296 nan 8.300 nan 0.000 0.746 72 M N -2.456 117.159 119.600 0.025 0.000 2.856 72 M HA -0.298 4.182 4.480 0.000 0.000 0.189 72 M C 0.997 177.298 176.300 0.003 0.000 0.612 72 M CA 0.968 56.261 55.300 -0.011 0.000 0.673 72 M CB -2.084 30.512 32.600 -0.007 0.000 2.440 72 M HN 0.537 nan 8.290 nan 0.000 0.437 73 L N -1.319 119.928 121.223 0.039 0.000 2.558 73 L HA 0.048 4.388 4.340 0.000 0.000 0.225 73 L C 1.204 178.089 176.870 0.025 0.000 1.128 73 L CA 0.196 55.057 54.840 0.035 0.000 0.868 73 L CB -0.197 41.904 42.059 0.070 0.000 1.006 73 L HN 0.301 nan 8.230 nan 0.000 0.454 74 N N -0.054 118.651 118.700 0.009 0.000 2.458 74 N HA 0.016 4.757 4.740 0.000 0.000 0.271 74 N C -0.393 175.113 175.510 -0.007 0.000 1.210 74 N CA -0.501 52.554 53.050 0.009 0.000 0.978 74 N CB 0.600 39.091 38.487 0.006 0.000 1.206 74 N HN -0.108 nan 8.380 nan 0.000 0.536 75 D N 0.008 120.405 120.400 -0.004 0.000 3.061 75 D HA -0.108 4.532 4.640 0.000 0.000 0.226 75 D C 0.506 176.772 176.300 -0.057 0.000 1.168 75 D CA 0.752 54.734 54.000 -0.029 0.000 0.822 75 D CB 0.248 41.040 40.800 -0.012 0.000 1.152 75 D HN 0.442 nan 8.370 nan 0.000 0.555 76 T N 3.776 118.259 114.554 -0.118 0.000 2.822 76 T HA -0.230 4.120 4.350 0.000 0.000 0.270 76 T C 1.751 176.334 174.700 -0.194 0.000 1.064 76 T CA 1.435 63.432 62.100 -0.172 0.000 1.131 76 T CB -0.003 68.705 68.868 -0.266 0.000 0.858 76 T HN 0.537 nan 8.240 nan 0.000 0.483 77 Q N -0.075 119.608 119.800 -0.196 0.000 2.119 77 Q HA -0.044 4.296 4.340 0.000 0.000 0.201 77 Q C 2.501 178.566 176.000 0.107 0.000 0.972 77 Q CA 1.051 56.833 55.803 -0.036 0.000 0.847 77 Q CB -0.148 28.616 28.738 0.043 0.000 0.903 77 Q HN 0.373 nan 8.270 nan 0.000 0.433 78 V N 1.527 121.484 119.914 0.071 0.000 2.488 78 V HA -0.198 3.922 4.120 0.000 0.000 0.246 78 V C 1.617 177.796 176.094 0.142 0.000 1.046 78 V CA 1.366 63.732 62.300 0.110 0.000 1.053 78 V CB -0.503 31.384 31.823 0.106 0.000 0.679 78 V HN 0.384 nan 8.190 nan 0.000 0.458 79 N N 0.417 119.163 118.700 0.076 0.000 2.205 79 N HA -0.157 4.583 4.740 0.000 0.000 0.186 79 N C 1.828 177.397 175.510 0.098 0.000 1.015 79 N CA 1.938 55.023 53.050 0.057 0.000 0.862 79 N CB -0.594 37.876 38.487 -0.028 0.000 0.986 79 N HN 0.454 nan 8.380 nan 0.000 0.429 80 T N 1.312 115.903 114.554 0.061 0.000 2.867 80 T HA -0.060 4.291 4.350 0.000 0.000 0.268 80 T C 1.627 176.255 174.700 -0.119 0.000 1.057 80 T CA 0.886 63.006 62.100 0.034 0.000 1.136 80 T CB -0.061 68.900 68.868 0.155 0.000 0.874 80 T HN 0.404 nan 8.240 nan 0.000 0.466 81 E N 0.128 120.227 120.200 -0.168 0.000 2.110 81 E HA -0.122 4.228 4.350 0.000 0.000 0.193 81 E C 1.834 178.099 176.600 -0.559 0.000 0.988 81 E CA 0.991 57.057 56.400 -0.557 0.000 0.804 81 E CB -0.251 29.065 29.700 -0.640 0.000 0.745 81 E HN 0.577 nan 8.360 nan 0.000 0.458 82 Y N 0.555 120.669 120.300 -0.310 0.000 2.181 82 Y HA -0.221 4.330 4.550 0.000 0.000 0.288 82 Y C 2.435 178.247 175.900 -0.147 0.000 1.146 82 Y CA 1.396 59.373 58.100 -0.204 0.000 1.164 82 Y CB -0.229 38.167 38.460 -0.107 0.000 0.982 82 Y HN 0.063 nan 8.280 nan 0.000 0.515 83 M N -0.788 118.837 119.600 0.042 0.000 2.099 83 M HA -0.189 4.291 4.480 0.000 0.000 0.262 83 M C 1.936 178.221 176.300 -0.024 0.000 1.067 83 M CA 1.549 56.863 55.300 0.024 0.000 1.124 83 M CB -0.292 32.331 32.600 0.039 0.000 1.353 83 M HN 0.155 nan 8.290 nan 0.000 0.410 84 V N 1.123 120.976 119.914 -0.101 0.000 2.295 84 V HA -0.301 3.819 4.120 0.000 0.000 0.246 84 V C 2.018 178.142 176.094 0.050 0.000 1.049 84 V CA 2.312 64.591 62.300 -0.036 0.000 1.024 84 V CB -1.318 30.448 31.823 -0.095 0.000 0.648 84 V HN 0.584 nan 8.190 nan 0.000 0.447 85 N N 0.467 119.145 118.700 -0.036 0.000 2.061 85 N HA -0.215 4.526 4.740 0.000 0.000 0.193 85 N C 1.755 177.277 175.510 0.018 0.000 1.030 85 N CA 1.905 54.957 53.050 0.004 0.000 0.856 85 N CB -0.377 38.003 38.487 -0.178 0.000 1.023 85 N HN 0.439 nan 8.380 nan 0.000 0.424 86 A N 0.234 123.054 122.820 0.000 0.000 1.877 86 A HA -0.098 4.222 4.320 0.000 0.000 0.216 86 A C 2.322 179.927 177.584 0.035 0.000 1.186 86 A CA 1.327 53.374 52.037 0.017 0.000 0.620 86 A CB -0.814 18.201 19.000 0.024 0.000 0.822 86 A HN 0.406 nan 8.150 nan 0.000 0.443 87 I N -0.620 119.974 120.570 0.039 0.000 2.226 87 I HA -0.213 3.958 4.170 0.000 0.000 0.245 87 I C 2.597 178.755 176.117 0.067 0.000 1.100 87 I CA 1.697 63.027 61.300 0.050 0.000 1.374 87 I CB -0.418 37.601 38.000 0.031 0.000 1.057 87 I HN 0.251 nan 8.210 nan 0.000 0.413 88 T N 0.528 115.117 114.554 0.059 0.000 2.746 88 T HA -0.173 4.177 4.350 0.000 0.000 0.267 88 T C 1.992 176.755 174.700 0.105 0.000 1.039 88 T CA 1.544 63.684 62.100 0.066 0.000 1.142 88 T CB -0.280 68.637 68.868 0.080 0.000 0.866 88 T HN 0.480 nan 8.240 nan 0.000 0.444 89 A N 0.749 123.618 122.820 0.082 0.000 1.968 89 A HA 0.121 4.442 4.320 0.000 0.000 0.217 89 A C 2.205 179.834 177.584 0.074 0.000 1.169 89 A CA 0.975 53.054 52.037 0.069 0.000 0.638 89 A CB -0.536 18.485 19.000 0.036 0.000 0.812 89 A HN 0.492 nan 8.150 nan 0.000 0.446 90 L N -2.557 118.717 121.223 0.086 0.000 2.249 90 L HA -0.023 4.318 4.340 0.000 0.000 0.207 90 L C 2.491 179.440 176.870 0.131 0.000 1.090 90 L CA 1.042 55.931 54.840 0.080 0.000 0.802 90 L CB -0.634 41.463 42.059 0.063 0.000 0.947 90 L HN 0.549 nan 8.230 nan 0.000 0.453 91 Y N 1.414 121.724 120.300 0.018 0.000 2.145 91 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 91 Y C 2.544 178.454 175.900 0.017 0.000 1.145 91 Y CA 1.526 59.638 58.100 0.020 0.000 1.148 91 Y CB -0.175 38.298 38.460 0.022 0.000 0.981 91 Y HN 0.072 nan 8.280 nan 0.000 0.507 92 A N 0.425 123.389 122.820 0.240 0.000 1.858 92 A HA -0.120 4.200 4.320 0.000 0.000 0.216 92 A C 2.455 180.045 177.584 0.011 0.000 1.190 92 A CA 1.780 53.877 52.037 0.100 0.000 0.617 92 A CB -1.818 17.257 19.000 0.126 0.000 0.827 92 A HN 0.613 nan 8.150 nan 0.000 0.443 93 G N -0.525 108.294 108.800 0.032 0.000 2.501 93 G HA2 -0.108 3.852 3.960 0.000 0.000 0.220 93 G HA3 -0.108 3.852 3.960 0.000 0.000 0.220 93 G C 1.418 176.311 174.900 -0.011 0.000 1.114 93 G CA 1.620 46.725 45.100 0.008 0.000 0.757 93 G HN 1.049 nan 8.290 nan 0.000 0.559 94 S N -1.417 114.266 115.700 -0.028 0.000 2.602 94 S HA 0.459 4.929 4.470 0.000 0.000 0.240 94 S C 1.170 175.713 174.600 -0.094 0.000 0.992 94 S CA 0.638 58.813 58.200 -0.042 0.000 0.971 94 S CB 0.275 63.464 63.200 -0.018 0.000 0.855 94 S HN 1.469 nan 8.310 nan 0.000 0.481 95 G N 2.531 111.259 108.800 -0.120 0.000 2.248 95 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 95 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 95 G C 0.095 174.816 174.900 -0.299 0.000 1.085 95 G CA -0.342 44.666 45.100 -0.154 0.000 0.845 95 G HN 0.571 nan 8.290 nan 0.000 0.494 96 N N -1.052 117.338 118.700 -0.515 0.000 2.727 96 N HA -0.173 4.567 4.740 0.000 0.000 0.249 96 N C -0.198 174.585 175.510 -1.211 0.000 1.048 96 N CA 1.496 53.802 53.050 -1.240 0.000 0.714 96 N CB -0.940 37.189 38.487 -0.597 0.000 0.959 96 N HN 0.740 nan 8.380 nan 0.000 0.544 97 N N 1.098 119.352 118.700 -0.742 0.000 2.430 97 N HA 0.215 4.955 4.740 0.000 0.000 0.292 97 N C 0.290 175.804 175.510 0.007 0.000 1.051 97 N CA -0.351 52.535 53.050 -0.273 0.000 0.917 97 N CB 1.549 39.962 38.487 -0.122 0.000 1.164 97 N HN 0.095 nan 8.380 nan 0.000 0.484 98 K N 1.116 121.622 120.400 0.178 0.000 2.336 98 K HA 0.257 4.577 4.320 0.000 0.000 0.262 98 K C -0.097 176.601 176.600 0.163 0.000 0.992 98 K CA 0.012 56.454 56.287 0.258 0.000 0.927 98 K CB 0.451 33.052 32.500 0.167 0.000 0.956 98 K HN 0.452 nan 8.250 nan 0.000 0.495 99 L N -1.174 120.132 121.223 0.139 0.000 2.434 99 L HA 0.640 4.980 4.340 0.000 0.000 0.260 99 L C -2.842 174.054 176.870 0.042 0.000 0.983 99 L CA -2.480 52.417 54.840 0.094 0.000 0.820 99 L CB 2.127 44.242 42.059 0.094 0.000 1.361 99 L HN 0.389 nan 8.230 nan 0.000 0.410 100 P HA 0.262 nan 4.420 nan 0.000 0.284 100 P C -1.042 176.201 177.300 -0.095 0.000 1.253 100 P CA -0.311 62.747 63.100 -0.070 0.000 0.800 100 P CB 1.980 33.591 31.700 -0.149 0.000 0.961 101 V N 4.649 124.510 119.914 -0.089 0.000 2.448 101 V HA 0.394 4.514 4.120 0.000 0.000 0.295 101 V C 0.269 176.286 176.094 -0.128 0.000 1.025 101 V CA -0.702 61.550 62.300 -0.079 0.000 0.859 101 V CB 1.569 33.380 31.823 -0.021 0.000 0.988 101 V HN 0.472 nan 8.190 nan 0.000 0.431 102 L N 5.544 126.669 121.223 -0.163 0.000 2.356 102 L HA 0.858 5.198 4.340 0.000 0.000 0.277 102 L C 0.137 176.954 176.870 -0.088 0.000 0.996 102 L CA 0.182 54.897 54.840 -0.208 0.000 0.822 102 L CB 2.037 43.865 42.059 -0.386 0.000 1.256 102 L HN 0.916 nan 8.230 nan 0.000 0.413 103 T N 0.340 114.941 114.554 0.079 0.000 2.907 103 T HA 0.615 4.966 4.350 0.000 0.000 0.290 103 T C -1.521 173.504 174.700 0.541 0.000 1.066 103 T CA -0.640 61.632 62.100 0.287 0.000 1.012 103 T CB 1.755 70.729 68.868 0.177 0.000 1.184 103 T HN 0.607 nan 8.240 nan 0.000 0.522 104 W N 0.946 122.453 121.300 0.345 0.000 3.042 104 W HA 0.600 5.261 4.660 0.000 0.000 0.337 104 W C 0.638 177.229 176.519 0.120 0.000 1.086 104 W CA 0.236 57.725 57.345 0.240 0.000 1.236 104 W CB 1.359 30.928 29.460 0.180 0.000 1.381 104 W HN 1.193 nan 8.180 nan 0.000 0.472 105 S N 1.817 117.250 115.700 -0.446 0.000 4.150 105 S HA -0.450 4.020 4.470 0.000 0.000 0.551 105 S C 1.553 176.000 174.600 -0.255 0.000 1.874 105 S CA 2.263 60.171 58.200 -0.487 0.000 4.241 105 S CB -1.492 61.142 63.200 -0.942 0.000 0.292 105 S HN 0.846 nan 8.310 nan 0.000 0.469 106 Q N 1.144 120.798 119.800 -0.244 0.000 2.224 106 Q HA -0.019 4.321 4.340 0.000 0.000 0.203 106 Q C 2.174 178.143 176.000 -0.052 0.000 0.970 106 Q CA 1.600 57.321 55.803 -0.137 0.000 0.865 106 Q CB -0.960 27.702 28.738 -0.127 0.000 0.922 106 Q HN 0.786 nan 8.270 nan 0.000 0.445 107 G N 0.009 108.805 108.800 -0.007 0.000 2.475 107 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 107 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 107 G C 1.237 176.197 174.900 0.099 0.000 1.125 107 G CA 0.825 45.979 45.100 0.091 0.000 0.755 107 G HN 0.520 nan 8.290 nan 0.000 0.565 108 G N 0.624 109.454 108.800 0.051 0.000 2.403 108 G HA2 -0.053 3.907 3.960 0.000 0.000 0.216 108 G HA3 -0.053 3.907 3.960 0.000 0.000 0.216 108 G C 1.711 176.716 174.900 0.176 0.000 1.154 108 G CA 0.923 46.063 45.100 0.068 0.000 0.784 108 G HN 0.436 nan 8.290 nan 0.000 0.538 109 L N 0.853 122.121 121.223 0.076 0.000 2.093 109 L HA 0.045 4.385 4.340 0.000 0.000 0.208 109 L C 2.786 179.809 176.870 0.256 0.000 1.085 109 L CA 1.377 56.343 54.840 0.212 0.000 0.755 109 L CB -0.494 41.612 42.059 0.078 0.000 0.904 109 L HN 0.055 nan 8.230 nan 0.000 0.435 110 V N 0.232 120.243 119.914 0.162 0.000 2.295 110 V HA -0.301 3.819 4.120 0.000 0.000 0.246 110 V C 2.838 179.074 176.094 0.236 0.000 1.049 110 V CA 1.689 64.094 62.300 0.175 0.000 1.024 110 V CB -1.236 30.647 31.823 0.100 0.000 0.648 110 V HN 0.638 nan 8.190 nan 0.000 0.447 111 A N -0.714 122.224 122.820 0.197 0.000 1.883 111 A HA -0.329 3.991 4.320 0.000 0.000 0.217 111 A C 2.158 179.857 177.584 0.192 0.000 1.186 111 A CA 2.386 54.524 52.037 0.168 0.000 0.624 111 A CB -0.589 18.494 19.000 0.139 0.000 0.822 111 A HN 0.540 nan 8.150 nan 0.000 0.444 112 Q N -1.282 118.668 119.800 0.250 0.000 2.079 112 Q HA -0.147 4.194 4.340 0.000 0.000 0.200 112 Q C 1.897 178.048 176.000 0.251 0.000 0.974 112 Q CA 1.619 57.536 55.803 0.190 0.000 0.840 112 Q CB -0.401 28.441 28.738 0.173 0.000 0.898 112 Q HN 0.809 nan 8.270 nan 0.000 0.430 113 W N -0.015 121.395 121.300 0.184 0.000 2.363 113 W HA -0.050 4.610 4.660 0.000 0.000 0.296 113 W C 1.508 178.237 176.519 0.351 0.000 1.212 113 W CA 1.699 59.225 57.345 0.302 0.000 1.260 113 W CB -0.415 29.238 29.460 0.321 0.000 1.131 113 W HN 0.300 nan 8.180 nan 0.000 0.530 114 G N 0.813 109.879 108.800 0.444 0.000 2.408 114 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 114 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 114 G C 1.639 176.672 174.900 0.222 0.000 1.156 114 G CA 0.624 45.910 45.100 0.310 0.000 0.793 114 G HN 0.226 nan 8.290 nan 0.000 0.535 115 L N 0.521 121.815 121.223 0.119 0.000 2.217 115 L HA -0.022 4.318 4.340 0.000 0.000 0.211 115 L C 3.061 179.888 176.870 -0.072 0.000 1.107 115 L CA 1.163 56.019 54.840 0.027 0.000 0.783 115 L CB -0.294 41.766 42.059 0.001 0.000 0.919 115 L HN 0.154 nan 8.230 nan 0.000 0.442 116 T N -0.797 113.665 114.554 -0.154 0.000 2.809 116 T HA -0.063 4.287 4.350 0.000 0.000 0.260 116 T C 1.228 175.537 174.700 -0.652 0.000 1.039 116 T CA 1.307 63.123 62.100 -0.473 0.000 1.141 116 T CB -0.134 68.314 68.868 -0.700 0.000 0.869 116 T HN 0.130 nan 8.240 nan 0.000 0.437 117 F N -0.419 119.397 119.950 -0.222 0.000 2.727 117 F HA 0.405 4.932 4.527 0.000 0.000 0.302 117 F C -0.025 175.505 175.800 -0.450 0.000 1.097 117 F CA -0.528 57.263 58.000 -0.348 0.000 1.330 117 F CB 0.272 38.971 39.000 -0.501 0.000 1.084 117 F HN 0.023 nan 8.300 nan 0.000 0.578 118 F N 0.596 120.489 119.950 -0.094 0.000 2.550 118 F HA 0.388 4.916 4.527 0.000 0.000 0.348 118 F C -1.903 173.850 175.800 -0.079 0.000 1.219 118 F CA -3.085 54.872 58.000 -0.071 0.000 1.203 118 F CB 0.519 39.527 39.000 0.013 0.000 1.436 118 F HN -0.199 nan 8.300 nan 0.000 0.541 119 P HA -0.240 nan 4.420 nan 0.000 0.218 119 P C 1.804 179.084 177.300 -0.034 0.000 1.146 119 P CA 1.837 64.905 63.100 -0.054 0.000 0.820 119 P CB 0.121 31.767 31.700 -0.091 0.000 0.778 120 S N 0.263 115.954 115.700 -0.014 0.000 2.383 120 S HA -0.186 4.285 4.470 0.000 0.000 0.229 120 S C 1.868 176.433 174.600 -0.058 0.000 1.030 120 S CA 1.450 59.630 58.200 -0.034 0.000 1.002 120 S CB -1.717 61.471 63.200 -0.019 0.000 0.829 120 S HN 0.372 nan 8.310 nan 0.000 0.467 121 I N -1.178 119.384 120.570 -0.012 0.000 3.428 121 I HA 0.182 4.352 4.170 0.000 0.000 0.286 121 I C 2.206 178.290 176.117 -0.055 0.000 1.287 121 I CA 0.121 61.395 61.300 -0.043 0.000 1.396 121 I CB -0.303 37.704 38.000 0.012 0.000 1.062 121 I HN 0.068 nan 8.210 nan 0.000 0.471 122 R N 1.743 122.215 120.500 -0.046 0.000 2.193 122 R HA -0.062 4.279 4.340 0.000 0.000 0.229 122 R C 1.980 178.249 176.300 -0.053 0.000 1.110 122 R CA 1.609 57.682 56.100 -0.045 0.000 0.988 122 R CB -0.259 30.012 30.300 -0.048 0.000 0.871 122 R HN 0.600 nan 8.270 nan 0.000 0.458 123 S N -0.248 115.402 115.700 -0.083 0.000 2.556 123 S HA 0.154 4.624 4.470 0.000 0.000 0.216 123 S C 1.158 175.686 174.600 -0.121 0.000 0.970 123 S CA -0.152 58.001 58.200 -0.080 0.000 0.912 123 S CB 0.418 63.565 63.200 -0.089 0.000 0.790 123 S HN 0.238 nan 8.310 nan 0.000 0.504 124 K N 0.762 121.059 120.400 -0.172 0.000 2.365 124 K HA 0.270 4.591 4.320 0.000 0.000 0.195 124 K C -0.281 176.332 176.600 0.022 0.000 1.079 124 K CA 0.143 56.317 56.287 -0.189 0.000 0.979 124 K CB 0.486 32.738 32.500 -0.413 0.000 0.929 124 K HN 0.161 nan 8.250 nan 0.000 0.523 125 V N 2.996 122.909 119.914 -0.002 0.000 2.432 125 V HA -0.027 4.093 4.120 0.000 0.000 0.271 125 V C 0.805 176.913 176.094 0.024 0.000 1.046 125 V CA 0.151 62.462 62.300 0.019 0.000 0.945 125 V CB 1.251 33.077 31.823 0.004 0.000 0.992 125 V HN 0.162 nan 8.190 nan 0.000 0.471 126 D N 4.005 124.427 120.400 0.037 0.000 2.137 126 D HA -0.008 4.632 4.640 0.000 0.000 0.202 126 D C 0.890 177.194 176.300 0.007 0.000 0.970 126 D CA 1.096 55.117 54.000 0.034 0.000 0.837 126 D CB 0.417 41.248 40.800 0.051 0.000 0.981 126 D HN 0.732 nan 8.370 nan 0.000 0.475 127 R N -1.461 119.032 120.500 -0.011 0.000 2.712 127 R HA 0.482 4.822 4.340 0.000 0.000 0.272 127 R C -2.017 174.253 176.300 -0.051 0.000 1.032 127 R CA -0.998 55.083 56.100 -0.032 0.000 0.874 127 R CB 0.530 30.807 30.300 -0.038 0.000 1.256 127 R HN 0.057 nan 8.270 nan 0.000 0.468 128 L N 1.602 122.788 121.223 -0.062 0.000 2.376 128 L HA 0.529 4.869 4.340 0.000 0.000 0.275 128 L C -1.282 175.514 176.870 -0.123 0.000 0.987 128 L CA -0.786 54.011 54.840 -0.071 0.000 0.828 128 L CB 1.835 43.878 42.059 -0.028 0.000 1.249 128 L HN 0.833 nan 8.230 nan 0.000 0.409 129 M N 5.886 125.371 119.600 -0.192 0.000 2.055 129 M HA 0.744 5.224 4.480 0.000 0.000 0.346 129 M C -0.922 175.131 176.300 -0.412 0.000 1.074 129 M CA -0.376 54.721 55.300 -0.338 0.000 1.009 129 M CB 0.772 33.133 32.600 -0.398 0.000 1.423 129 M HN 0.694 nan 8.290 nan 0.000 0.410 130 A N 5.135 127.730 122.820 -0.376 0.000 2.258 130 A HA 0.729 5.049 4.320 0.000 0.000 0.316 130 A C -1.391 175.977 177.584 -0.360 0.000 1.279 130 A CA -0.458 51.426 52.037 -0.254 0.000 0.876 130 A CB 0.060 19.037 19.000 -0.038 0.000 1.170 130 A HN 0.725 nan 8.150 nan 0.000 0.520 131 F N 2.163 122.167 119.950 0.090 0.000 2.405 131 F HA 0.496 5.024 4.527 0.000 0.000 0.355 131 F C 1.220 177.132 175.800 0.186 0.000 1.121 131 F CA 0.458 58.560 58.000 0.170 0.000 1.112 131 F CB 1.445 40.580 39.000 0.225 0.000 1.126 131 F HN 0.956 nan 8.300 nan 0.000 0.481 132 A N 3.235 126.220 122.820 0.275 0.000 2.640 132 A HA -0.180 4.140 4.320 0.000 0.000 0.300 132 A C -2.493 175.085 177.584 -0.010 0.000 1.499 132 A CA -0.313 51.822 52.037 0.163 0.000 0.759 132 A CB -2.103 16.992 19.000 0.159 0.000 1.048 132 A HN 0.368 nan 8.150 nan 0.000 0.450 133 P HA 0.328 nan 4.420 nan 0.000 0.275 133 P C -0.665 176.320 177.300 -0.525 0.000 1.227 133 P CA 0.087 62.908 63.100 -0.466 0.000 0.781 133 P CB 0.851 32.041 31.700 -0.851 0.000 0.906 134 D N 2.452 122.601 120.400 -0.418 0.000 2.590 134 D HA 0.058 4.699 4.640 0.000 0.000 0.280 134 D C 0.207 176.410 176.300 -0.160 0.000 1.197 134 D CA -0.686 53.165 54.000 -0.248 0.000 0.967 134 D CB -0.392 40.316 40.800 -0.154 0.000 0.987 134 D HN 0.206 nan 8.370 nan 0.000 0.508 135 Y N 0.961 121.262 120.300 0.001 0.000 2.497 135 Y HA 0.001 4.551 4.550 0.000 0.000 0.292 135 Y C 1.857 177.792 175.900 0.058 0.000 1.137 135 Y CA 0.581 58.707 58.100 0.044 0.000 1.285 135 Y CB 0.023 38.508 38.460 0.042 0.000 0.991 135 Y HN 0.132 nan 8.280 nan 0.000 0.556 136 K N -0.429 120.065 120.400 0.156 0.000 2.387 136 K HA 0.365 4.686 4.320 0.000 0.000 0.203 136 K C 1.017 177.655 176.600 0.063 0.000 1.030 136 K CA 0.514 56.870 56.287 0.115 0.000 1.099 136 K CB 0.680 33.233 32.500 0.090 0.000 0.863 136 K HN 0.315 nan 8.250 nan 0.000 0.529 137 G N 1.361 110.179 108.800 0.031 0.000 2.584 137 G HA2 -0.261 3.700 3.960 0.000 0.000 0.229 137 G HA3 -0.261 3.700 3.960 0.000 0.000 0.229 137 G C -0.632 174.246 174.900 -0.036 0.000 1.320 137 G CA -0.154 44.940 45.100 -0.010 0.000 0.891 137 G HN 0.142 nan 8.290 nan 0.000 0.573 138 T N -0.895 113.629 114.554 -0.051 0.000 2.921 138 T HA 0.560 4.910 4.350 0.000 0.000 0.297 138 T C 1.473 176.141 174.700 -0.054 0.000 1.013 138 T CA 0.738 62.801 62.100 -0.062 0.000 0.990 138 T CB 1.361 70.169 68.868 -0.100 0.000 1.023 138 T HN 2.006 nan 8.240 nan 0.000 0.447 139 V N 4.375 124.265 119.914 -0.040 0.000 2.970 139 V HA 0.111 4.231 4.120 0.000 0.000 0.260 139 V C 1.933 177.997 176.094 -0.050 0.000 1.100 139 V CA 1.133 63.412 62.300 -0.034 0.000 1.122 139 V CB -0.980 30.832 31.823 -0.018 0.000 0.721 139 V HN 0.846 nan 8.190 nan 0.000 0.483 140 L N 0.636 121.820 121.223 -0.064 0.000 2.465 140 L HA 0.178 4.518 4.340 0.000 0.000 0.224 140 L C 2.537 179.348 176.870 -0.098 0.000 1.145 140 L CA 1.047 55.841 54.840 -0.076 0.000 0.834 140 L CB -0.669 41.341 42.059 -0.082 0.000 0.944 140 L HN 0.455 nan 8.230 nan 0.000 0.451 141 A N 0.126 122.878 122.820 -0.113 0.000 2.307 141 A HA 0.256 4.576 4.320 0.000 0.000 0.218 141 A C 2.173 179.663 177.584 -0.158 0.000 1.228 141 A CA 0.581 52.527 52.037 -0.152 0.000 0.857 141 A CB -0.540 18.349 19.000 -0.184 0.000 0.897 141 A HN 0.376 nan 8.150 nan 0.000 0.495 142 G N 1.602 110.336 108.800 -0.110 0.000 2.529 142 G HA2 -0.237 3.724 3.960 0.000 0.000 0.219 142 G HA3 -0.237 3.724 3.960 0.000 0.000 0.219 142 G C -0.172 174.663 174.900 -0.108 0.000 1.177 142 G CA 1.449 46.494 45.100 -0.092 0.000 0.773 142 G HN 0.479 nan 8.290 nan 0.000 0.573 143 P HA -0.085 nan 4.420 nan 0.000 0.212 143 P C 2.154 179.375 177.300 -0.132 0.000 1.178 143 P CA 0.607 63.651 63.100 -0.093 0.000 0.915 143 P CB -0.153 31.498 31.700 -0.082 0.000 0.788 144 L N -0.241 120.880 121.223 -0.170 0.000 2.123 144 L HA -0.249 4.091 4.340 0.000 0.000 0.217 144 L C 1.518 178.178 176.870 -0.349 0.000 1.081 144 L CA 2.216 56.915 54.840 -0.234 0.000 0.772 144 L CB -1.470 40.428 42.059 -0.268 0.000 0.890 144 L HN 0.116 nan 8.230 nan 0.000 0.437 145 D N -1.266 118.881 120.400 -0.422 0.000 2.201 145 D HA 0.019 4.659 4.640 0.000 0.000 0.209 145 D C 2.170 178.351 176.300 -0.199 0.000 0.961 145 D CA 1.121 54.739 54.000 -0.637 0.000 0.861 145 D CB 0.023 40.318 40.800 -0.842 0.000 0.997 145 D HN 0.256 nan 8.370 nan 0.000 0.486 146 A N 0.965 123.728 122.820 -0.097 0.000 2.019 146 A HA -0.072 4.248 4.320 0.000 0.000 0.219 146 A C 2.192 179.774 177.584 -0.003 0.000 1.164 146 A CA 0.769 52.806 52.037 -0.001 0.000 0.644 146 A CB -0.671 18.322 19.000 -0.012 0.000 0.805 146 A HN 0.192 nan 8.150 nan 0.000 0.449 147 L N -1.570 119.616 121.223 -0.061 0.000 2.492 147 L HA 0.109 4.449 4.340 0.000 0.000 0.223 147 L C 1.803 178.661 176.870 -0.020 0.000 1.132 147 L CA 0.372 55.184 54.840 -0.048 0.000 0.850 147 L CB -0.431 41.580 42.059 -0.079 0.000 0.966 147 L HN 0.503 nan 8.230 nan 0.000 0.454 148 A N 0.159 122.978 122.820 -0.002 0.000 2.744 148 A HA -0.184 4.137 4.320 0.000 0.000 0.300 148 A C 0.822 178.464 177.584 0.097 0.000 1.512 148 A CA 1.071 53.206 52.037 0.163 0.000 0.851 148 A CB -2.226 16.916 19.000 0.236 0.000 0.987 148 A HN 0.268 nan 8.150 nan 0.000 0.507 149 V N -1.390 118.505 119.914 -0.031 0.000 2.908 149 V HA 0.484 4.604 4.120 0.000 0.000 0.369 149 V C 0.459 176.509 176.094 -0.073 0.000 1.259 149 V CA 0.307 62.591 62.300 -0.027 0.000 1.406 149 V CB -0.001 31.789 31.823 -0.055 0.000 1.475 149 V HN 0.524 nan 8.190 nan 0.000 0.587 150 S N 1.680 117.357 115.700 -0.039 0.000 2.502 150 S HA 0.818 5.288 4.470 0.000 0.000 0.304 150 S C 0.442 175.105 174.600 0.104 0.000 1.097 150 S CA -0.296 57.819 58.200 -0.142 0.000 1.045 150 S CB 1.863 64.658 63.200 -0.676 0.000 1.019 150 S HN 0.795 nan 8.310 nan 0.000 0.481 151 A N 4.275 127.122 122.820 0.044 0.000 2.466 151 A HA 0.418 4.738 4.320 0.000 0.000 0.238 151 A C -1.197 176.506 177.584 0.199 0.000 1.074 151 A CA -0.992 51.105 52.037 0.100 0.000 0.774 151 A CB -0.404 18.617 19.000 0.036 0.000 1.015 151 A HN 0.553 nan 8.150 nan 0.000 0.498 152 P HA -0.240 nan 4.420 nan 0.000 0.216 152 P C 1.514 178.909 177.300 0.159 0.000 1.157 152 P CA 2.429 65.647 63.100 0.196 0.000 0.880 152 P CB -0.218 31.527 31.700 0.074 0.000 0.791 153 S N -1.651 114.086 115.700 0.062 0.000 2.555 153 S HA -0.019 4.451 4.470 0.000 0.000 0.230 153 S C 1.871 176.463 174.600 -0.014 0.000 0.978 153 S CA 0.561 58.763 58.200 0.003 0.000 0.934 153 S CB -1.316 61.863 63.200 -0.035 0.000 0.766 153 S HN -0.040 nan 8.310 nan 0.000 0.533 154 V N -0.090 119.815 119.914 -0.015 0.000 2.535 154 V HA 0.025 4.145 4.120 0.000 0.000 0.246 154 V C 2.079 178.096 176.094 -0.129 0.000 1.045 154 V CA 1.169 63.398 62.300 -0.119 0.000 1.058 154 V CB -0.865 30.839 31.823 -0.197 0.000 0.689 154 V HN 0.594 nan 8.190 nan 0.000 0.461 155 W N 0.487 121.754 121.300 -0.056 0.000 2.381 155 W HA -0.155 4.505 4.660 0.000 0.000 0.301 155 W C 2.658 179.145 176.519 -0.054 0.000 1.205 155 W CA 1.292 58.609 57.345 -0.048 0.000 1.285 155 W CB -0.318 29.117 29.460 -0.043 0.000 1.133 155 W HN 0.216 nan 8.180 nan 0.000 0.521 156 Q N -0.286 119.621 119.800 0.177 0.000 2.291 156 Q HA -0.182 4.159 4.340 0.000 0.000 0.205 156 Q C 1.626 177.629 176.000 0.005 0.000 0.970 156 Q CA 0.985 56.817 55.803 0.049 0.000 0.876 156 Q CB -0.296 28.417 28.738 -0.042 0.000 0.935 156 Q HN 0.456 nan 8.270 nan 0.000 0.455 157 Q N -0.039 119.751 119.800 -0.018 0.000 2.246 157 Q HA 0.093 4.434 4.340 0.000 0.000 0.202 157 Q C -0.408 175.566 176.000 -0.044 0.000 0.883 157 Q CA 0.039 55.815 55.803 -0.044 0.000 0.952 157 Q CB 0.909 29.596 28.738 -0.084 0.000 1.078 157 Q HN 0.103 nan 8.270 nan 0.000 0.493 158 T N 1.412 115.952 114.554 -0.023 0.000 2.771 158 T HA 0.133 4.484 4.350 0.000 0.000 0.291 158 T C 0.090 174.797 174.700 0.012 0.000 0.954 158 T CA -0.239 61.843 62.100 -0.030 0.000 1.045 158 T CB 1.294 70.135 68.868 -0.045 0.000 0.917 158 T HN 0.014 nan 8.240 nan 0.000 0.484 159 T N 3.345 117.903 114.554 0.005 0.000 2.800 159 T HA 0.329 4.679 4.350 0.000 0.000 0.283 159 T C 1.481 176.207 174.700 0.044 0.000 0.999 159 T CA 1.232 63.349 62.100 0.028 0.000 1.176 159 T CB -0.018 68.860 68.868 0.017 0.000 0.973 159 T HN 1.007 nan 8.240 nan 0.000 0.519 160 G N 2.760 111.598 108.800 0.063 0.000 2.201 160 G HA2 -0.248 3.712 3.960 0.000 0.000 0.212 160 G HA3 -0.248 3.712 3.960 0.000 0.000 0.212 160 G C 0.396 175.348 174.900 0.087 0.000 0.994 160 G CA -0.021 45.122 45.100 0.071 0.000 0.644 160 G HN 1.141 nan 8.290 nan 0.000 0.508 161 S N 0.311 116.068 115.700 0.094 0.000 2.589 161 S HA 0.666 5.136 4.470 0.000 0.000 0.265 161 S C 1.813 176.475 174.600 0.103 0.000 1.342 161 S CA 0.609 58.872 58.200 0.106 0.000 1.005 161 S CB 1.640 64.902 63.200 0.103 0.000 0.909 161 S HN 1.681 nan 8.310 nan 0.000 0.555 162 A N 1.139 124.013 122.820 0.090 0.000 1.898 162 A HA -0.001 4.319 4.320 0.000 0.000 0.216 162 A C 2.064 179.739 177.584 0.152 0.000 1.181 162 A CA 1.379 53.477 52.037 0.100 0.000 0.620 162 A CB -1.016 18.022 19.000 0.063 0.000 0.819 162 A HN 0.917 nan 8.150 nan 0.000 0.442 163 L N 0.194 121.480 121.223 0.105 0.000 1.989 163 L HA -0.196 4.144 4.340 0.000 0.000 0.211 163 L C 2.894 179.923 176.870 0.265 0.000 1.071 163 L CA 2.610 57.512 54.840 0.104 0.000 0.749 163 L CB -0.511 41.442 42.059 -0.176 0.000 0.890 163 L HN 0.597 nan 8.230 nan 0.000 0.431 164 T N -5.116 109.547 114.554 0.182 0.000 2.915 164 T HA -0.141 4.209 4.350 0.000 0.000 0.269 164 T C 1.715 176.560 174.700 0.241 0.000 1.071 164 T CA 1.490 63.723 62.100 0.222 0.000 1.132 164 T CB -0.856 68.101 68.868 0.149 0.000 0.878 164 T HN 0.330 nan 8.240 nan 0.000 0.479 165 T N 2.130 116.811 114.554 0.212 0.000 2.708 165 T HA 0.103 4.454 4.350 0.000 0.000 0.266 165 T C 2.492 177.343 174.700 0.251 0.000 1.037 165 T CA 1.248 63.466 62.100 0.196 0.000 1.146 165 T CB -0.778 68.186 68.868 0.161 0.000 0.865 165 T HN 0.592 nan 8.240 nan 0.000 0.435 166 A N 1.217 124.239 122.820 0.335 0.000 1.902 166 A HA -0.023 4.297 4.320 0.000 0.000 0.217 166 A C 2.243 180.039 177.584 0.353 0.000 1.181 166 A CA 1.320 53.605 52.037 0.414 0.000 0.623 166 A CB -0.852 18.446 19.000 0.497 0.000 0.818 166 A HN 0.408 nan 8.150 nan 0.000 0.443 167 L N -0.088 121.412 121.223 0.462 0.000 2.012 167 L HA -0.153 4.187 4.340 0.000 0.000 0.210 167 L C 2.517 179.457 176.870 0.117 0.000 1.073 167 L CA 2.545 57.576 54.840 0.318 0.000 0.748 167 L CB -0.531 41.812 42.059 0.473 0.000 0.891 167 L HN 0.499 nan 8.230 nan 0.000 0.431 168 R N -0.840 119.754 120.500 0.155 0.000 2.066 168 R HA -0.147 4.193 4.340 0.000 0.000 0.232 168 R C 1.963 178.300 176.300 0.062 0.000 1.131 168 R CA 1.605 57.767 56.100 0.103 0.000 0.955 168 R CB -0.273 30.102 30.300 0.126 0.000 0.851 168 R HN 0.428 nan 8.270 nan 0.000 0.432 169 N N 0.518 119.284 118.700 0.109 0.000 2.381 169 N HA -0.101 4.639 4.740 0.000 0.000 0.182 169 N C 1.144 176.672 175.510 0.032 0.000 1.025 169 N CA 1.279 54.409 53.050 0.134 0.000 0.888 169 N CB -0.042 38.597 38.487 0.253 0.000 0.965 169 N HN 0.335 nan 8.380 nan 0.000 0.438 170 A N -0.306 122.348 122.820 -0.278 0.000 2.251 170 A HA 0.415 4.735 4.320 0.000 0.000 0.209 170 A C 1.440 178.748 177.584 -0.460 0.000 1.187 170 A CA 0.736 52.306 52.037 -0.778 0.000 0.823 170 A CB -0.234 17.915 19.000 -1.419 0.000 0.846 170 A HN 0.285 nan 8.150 nan 0.000 0.486 171 G N -2.045 106.609 108.800 -0.244 0.000 2.141 171 G HA2 -0.139 3.822 3.960 0.000 0.000 0.242 171 G HA3 -0.139 3.822 3.960 0.000 0.000 0.242 171 G C 1.043 175.839 174.900 -0.173 0.000 0.982 171 G CA 0.327 45.323 45.100 -0.172 0.000 0.662 171 G HN 1.268 nan 8.290 nan 0.000 0.527 172 G N -0.182 108.497 108.800 -0.200 0.000 2.848 172 G HA2 0.284 4.244 3.960 0.000 0.000 0.208 172 G HA3 0.284 4.244 3.960 0.000 0.000 0.208 172 G C 1.301 176.132 174.900 -0.114 0.000 1.152 172 G CA 0.627 45.622 45.100 -0.176 0.000 0.789 172 G HN 0.599 nan 8.290 nan 0.000 0.531 173 L N 1.103 122.306 121.223 -0.033 0.000 2.645 173 L HA 0.177 4.518 4.340 0.000 0.000 0.234 173 L C 0.346 177.286 176.870 0.117 0.000 1.165 173 L CA 0.130 54.987 54.840 0.028 0.000 0.944 173 L CB -0.038 42.118 42.059 0.162 0.000 1.149 173 L HN 0.020 nan 8.230 nan 0.000 0.446 174 T N -0.665 113.908 114.554 0.031 0.000 2.887 174 T HA 0.257 4.607 4.350 0.000 0.000 0.288 174 T C -0.413 174.255 174.700 -0.053 0.000 1.021 174 T CA -0.591 61.548 62.100 0.065 0.000 1.000 174 T CB 1.918 70.817 68.868 0.051 0.000 1.034 174 T HN 0.181 nan 8.240 nan 0.000 0.467 175 Q N 2.216 121.988 119.800 -0.047 0.000 2.311 175 Q HA 0.318 4.659 4.340 0.000 0.000 0.272 175 Q C 0.024 175.983 176.000 -0.068 0.000 1.012 175 Q CA 0.132 55.887 55.803 -0.080 0.000 0.891 175 Q CB 0.362 29.058 28.738 -0.070 0.000 1.201 175 Q HN 0.667 nan 8.270 nan 0.000 0.391 176 I N 2.525 123.048 120.570 -0.078 0.000 2.810 176 I HA 0.037 4.207 4.170 0.000 0.000 0.262 176 I C 0.449 176.536 176.117 -0.051 0.000 1.131 176 I CA 0.197 61.455 61.300 -0.070 0.000 1.453 176 I CB 0.883 38.833 38.000 -0.083 0.000 1.161 176 I HN 0.688 nan 8.210 nan 0.000 0.444 177 V N -2.958 116.928 119.914 -0.046 0.000 3.046 177 V HA 0.562 4.682 4.120 0.000 0.000 0.316 177 V C -2.770 173.302 176.094 -0.037 0.000 1.104 177 V CA -2.783 59.497 62.300 -0.034 0.000 1.006 177 V CB 0.874 32.682 31.823 -0.025 0.000 1.058 177 V HN -0.153 nan 8.190 nan 0.000 0.440 178 P HA 0.190 nan 4.420 nan 0.000 0.257 178 P C -0.459 176.814 177.300 -0.044 0.000 1.189 178 P CA 0.896 63.977 63.100 -0.033 0.000 0.780 178 P CB -0.014 31.672 31.700 -0.024 0.000 0.772 179 T N 3.010 117.532 114.554 -0.054 0.000 2.824 179 T HA 0.430 4.781 4.350 0.000 0.000 0.282 179 T C -0.175 174.483 174.700 -0.071 0.000 0.993 179 T CA -0.451 61.611 62.100 -0.062 0.000 0.967 179 T CB 0.933 69.764 68.868 -0.061 0.000 0.960 179 T HN 0.082 nan 8.240 nan 0.000 0.441 180 T N 4.323 118.821 114.554 -0.094 0.000 2.770 180 T HA 0.401 4.751 4.350 0.000 0.000 0.283 180 T C -0.164 174.460 174.700 -0.127 0.000 0.988 180 T CA -0.920 61.119 62.100 -0.102 0.000 0.957 180 T CB 0.465 69.259 68.868 -0.123 0.000 0.930 180 T HN 0.404 nan 8.240 nan 0.000 0.443 181 N N 3.563 122.232 118.700 -0.052 0.000 2.469 181 N HA 0.259 4.999 4.740 0.000 0.000 0.253 181 N C -1.149 174.424 175.510 0.105 0.000 0.970 181 N CA -0.638 52.420 53.050 0.014 0.000 0.940 181 N CB 1.704 40.250 38.487 0.099 0.000 1.128 181 N HN 0.401 nan 8.380 nan 0.000 0.503 182 L N 4.836 126.073 121.223 0.023 0.000 2.275 182 L HA 0.456 4.796 4.340 0.000 0.000 0.288 182 L C -1.131 175.961 176.870 0.371 0.000 1.046 182 L CA -0.362 54.564 54.840 0.144 0.000 0.805 182 L CB -0.187 41.910 42.059 0.064 0.000 1.193 182 L HN 0.561 nan 8.230 nan 0.000 0.426 183 Y N 1.885 122.281 120.300 0.159 0.000 2.670 183 Y HA 0.636 5.187 4.550 0.000 0.000 0.334 183 Y C -1.201 174.805 175.900 0.177 0.000 1.185 183 Y CA -1.239 56.962 58.100 0.170 0.000 1.053 183 Y CB 1.169 39.704 38.460 0.125 0.000 1.298 183 Y HN 0.457 nan 8.280 nan 0.000 0.459 184 S N 0.111 115.997 115.700 0.310 0.000 2.482 184 S HA 0.667 5.137 4.470 0.000 0.000 0.303 184 S C 0.629 175.347 174.600 0.198 0.000 1.091 184 S CA -0.111 58.191 58.200 0.171 0.000 1.057 184 S CB 1.311 64.598 63.200 0.145 0.000 1.031 184 S HN 1.246 nan 8.310 nan 0.000 0.485 185 A N 2.772 125.658 122.820 0.111 0.000 2.125 185 A HA 0.014 4.335 4.320 0.000 0.000 0.219 185 A C 1.651 179.289 177.584 0.091 0.000 1.156 185 A CA 1.742 53.849 52.037 0.117 0.000 0.671 185 A CB -0.807 18.235 19.000 0.071 0.000 0.794 185 A HN 0.979 nan 8.150 nan 0.000 0.459 186 T N -2.394 112.202 114.554 0.069 0.000 3.251 186 T HA 0.162 4.513 4.350 0.000 0.000 0.259 186 T C -0.025 174.715 174.700 0.067 0.000 0.998 186 T CA -0.307 61.819 62.100 0.042 0.000 0.905 186 T CB -0.288 68.575 68.868 -0.008 0.000 1.067 186 T HN 0.243 nan 8.240 nan 0.000 0.569 187 D N 3.090 123.560 120.400 0.116 0.000 2.401 187 D HA -0.025 4.616 4.640 0.000 0.000 0.254 187 D C 1.273 177.621 176.300 0.080 0.000 1.192 187 D CA 0.057 54.149 54.000 0.152 0.000 0.885 187 D CB 1.009 41.935 40.800 0.211 0.000 1.147 187 D HN 0.574 nan 8.370 nan 0.000 0.478 188 E N 4.634 124.874 120.200 0.066 0.000 2.489 188 E HA -0.069 4.281 4.350 0.000 0.000 0.193 188 E C 1.072 177.638 176.600 -0.056 0.000 1.057 188 E CA 0.302 56.706 56.400 0.008 0.000 0.866 188 E CB 0.297 30.005 29.700 0.013 0.000 0.916 188 E HN 0.483 nan 8.360 nan 0.000 0.500 189 I N 0.580 121.080 120.570 -0.117 0.000 3.194 189 I HA 0.107 4.277 4.170 0.000 0.000 0.271 189 I C 0.715 176.696 176.117 -0.227 0.000 1.150 189 I CA 0.256 61.389 61.300 -0.279 0.000 1.440 189 I CB 0.423 37.991 38.000 -0.721 0.000 1.276 189 I HN -0.147 nan 8.210 nan 0.000 0.457 190 V N 3.620 123.443 119.914 -0.153 0.000 2.417 190 V HA 0.462 4.583 4.120 0.000 0.000 0.291 190 V C -0.402 175.680 176.094 -0.020 0.000 1.024 190 V CA -0.412 61.836 62.300 -0.085 0.000 0.861 190 V CB 1.705 33.500 31.823 -0.046 0.000 0.985 190 V HN 0.278 nan 8.190 nan 0.000 0.436 191 Q N 4.961 124.744 119.800 -0.028 0.000 2.377 191 Q HA 0.488 4.828 4.340 0.000 0.000 0.279 191 Q C -2.891 173.105 176.000 -0.007 0.000 1.049 191 Q CA -1.703 54.099 55.803 -0.001 0.000 0.825 191 Q CB 3.531 32.268 28.738 -0.002 0.000 1.401 191 Q HN 0.410 nan 8.270 nan 0.000 0.404 192 P HA 0.262 nan 4.420 nan 0.000 0.282 192 P C -0.413 176.915 177.300 0.047 0.000 1.249 192 P CA -0.203 62.913 63.100 0.028 0.000 0.806 192 P CB 1.220 32.935 31.700 0.025 0.000 0.984 193 Q N 1.317 121.177 119.800 0.099 0.000 2.023 193 Q HA 0.107 4.447 4.340 0.000 0.000 0.211 193 Q C 1.132 177.278 176.000 0.242 0.000 0.787 193 Q CA 0.099 56.027 55.803 0.209 0.000 1.035 193 Q CB 0.547 29.445 28.738 0.267 0.000 1.221 193 Q HN 0.418 nan 8.270 nan 0.000 0.443 194 V N -2.251 117.747 119.914 0.141 0.000 3.354 194 V HA 0.073 4.193 4.120 0.000 0.000 0.258 194 V C 1.800 177.948 176.094 0.090 0.000 1.159 194 V CA 1.339 63.702 62.300 0.104 0.000 1.125 194 V CB -0.037 31.825 31.823 0.065 0.000 0.774 194 V HN 0.212 nan 8.190 nan 0.000 0.464 195 S N 0.135 115.890 115.700 0.091 0.000 2.558 195 S HA 0.020 4.490 4.470 0.000 0.000 0.217 195 S C 1.177 175.821 174.600 0.074 0.000 0.975 195 S CA 0.505 58.743 58.200 0.062 0.000 0.912 195 S CB -1.145 62.073 63.200 0.029 0.000 0.776 195 S HN 0.821 nan 8.310 nan 0.000 0.526 196 N N 1.260 120.041 118.700 0.135 0.000 2.714 196 N HA -0.226 4.514 4.740 0.000 0.000 0.252 196 N C -0.234 175.358 175.510 0.137 0.000 1.014 196 N CA 0.588 53.733 53.050 0.157 0.000 0.735 196 N CB -1.130 37.406 38.487 0.081 0.000 0.924 196 N HN 0.832 nan 8.380 nan 0.000 0.540 197 S N -2.163 113.564 115.700 0.045 0.000 2.757 197 S HA 0.480 4.950 4.470 0.000 0.000 0.285 197 S C -2.678 171.415 174.600 -0.845 0.000 1.196 197 S CA -0.833 57.192 58.200 -0.292 0.000 0.856 197 S CB 1.714 64.812 63.200 -0.170 0.000 1.212 197 S HN -0.156 nan 8.310 nan 0.000 0.516 198 P HA 0.062 nan 4.420 nan 0.000 0.223 198 P C 1.118 178.181 177.300 -0.395 0.000 1.144 198 P CA 0.962 63.419 63.100 -1.072 0.000 0.783 198 P CB -0.223 31.140 31.700 -0.561 0.000 0.771 199 L N -1.910 119.171 121.223 -0.237 0.000 2.376 199 L HA -0.016 4.324 4.340 0.000 0.000 0.219 199 L C 0.576 177.419 176.870 -0.045 0.000 1.133 199 L CA 0.482 55.271 54.840 -0.086 0.000 0.816 199 L CB -0.819 41.213 42.059 -0.044 0.000 0.933 199 L HN -0.052 nan 8.230 nan 0.000 0.449 200 D N -0.349 120.025 120.400 -0.043 0.000 2.372 200 D HA -0.045 4.595 4.640 0.000 0.000 0.243 200 D C 1.114 177.384 176.300 -0.050 0.000 1.121 200 D CA 0.183 54.177 54.000 -0.010 0.000 0.898 200 D CB 1.631 42.466 40.800 0.058 0.000 1.202 200 D HN -0.188 nan 8.370 nan 0.000 0.428 201 S N 0.540 116.193 115.700 -0.078 0.000 2.447 201 S HA -0.109 4.362 4.470 0.000 0.000 0.233 201 S C 1.581 176.130 174.600 -0.085 0.000 1.006 201 S CA 0.842 59.011 58.200 -0.053 0.000 0.957 201 S CB 0.131 63.295 63.200 -0.060 0.000 0.773 201 S HN 0.359 nan 8.310 nan 0.000 0.507 202 S N -0.160 115.353 115.700 -0.311 0.000 2.558 202 S HA 0.223 4.694 4.470 0.000 0.000 0.217 202 S C 0.048 174.600 174.600 -0.079 0.000 0.975 202 S CA -0.394 57.581 58.200 -0.375 0.000 0.912 202 S CB -0.132 62.572 63.200 -0.827 0.000 0.776 202 S HN 0.648 nan 8.310 nan 0.000 0.526 203 Y N 2.132 122.319 120.300 -0.188 0.000 2.377 203 Y HA 0.433 4.983 4.550 0.000 0.000 0.330 203 Y C -0.456 175.370 175.900 -0.124 0.000 1.108 203 Y CA -0.290 57.743 58.100 -0.112 0.000 1.308 203 Y CB 0.273 38.638 38.460 -0.158 0.000 1.216 203 Y HN 0.043 nan 8.280 nan 0.000 0.518 204 L N 7.129 128.128 121.223 -0.373 0.000 2.381 204 L HA 0.339 4.679 4.340 0.000 0.000 0.274 204 L C -0.978 175.655 176.870 -0.394 0.000 0.988 204 L CA -0.911 53.749 54.840 -0.299 0.000 0.824 204 L CB 1.171 43.059 42.059 -0.287 0.000 1.263 204 L HN 0.514 nan 8.230 nan 0.000 0.410 205 F N 4.310 124.266 119.950 0.011 0.000 2.608 205 F HA -0.005 4.522 4.527 0.000 0.000 0.380 205 F C 1.438 177.208 175.800 -0.051 0.000 1.083 205 F CA 0.771 58.803 58.000 0.052 0.000 1.266 205 F CB 0.058 39.108 39.000 0.083 0.000 1.076 205 F HN 0.657 nan 8.300 nan 0.000 0.574 206 N N -0.243 118.514 118.700 0.096 0.000 2.965 206 N HA -0.149 4.591 4.740 0.000 0.000 0.232 206 N C 0.436 175.921 175.510 -0.041 0.000 0.913 206 N CA 0.851 53.923 53.050 0.037 0.000 0.981 206 N CB -1.287 37.233 38.487 0.055 0.000 1.077 206 N HN 0.774 nan 8.380 nan 0.000 0.589 207 G N 0.641 109.367 108.800 -0.123 0.000 2.588 207 G HA2 0.425 4.385 3.960 0.000 0.000 0.281 207 G HA3 0.425 4.385 3.960 0.000 0.000 0.281 207 G C 0.083 174.904 174.900 -0.131 0.000 1.236 207 G CA -0.149 44.871 45.100 -0.133 0.000 0.969 207 G HN 0.133 nan 8.290 nan 0.000 0.504 208 K N 0.806 121.153 120.400 -0.089 0.000 2.300 208 K HA 0.174 4.494 4.320 0.000 0.000 0.264 208 K C -0.388 176.183 176.600 -0.048 0.000 1.083 208 K CA -0.439 55.821 56.287 -0.046 0.000 0.958 208 K CB -0.255 32.242 32.500 -0.006 0.000 1.318 208 K HN 0.362 nan 8.250 nan 0.000 0.448 209 N N 3.830 122.483 118.700 -0.079 0.000 2.420 209 N HA 0.120 4.860 4.740 0.000 0.000 0.249 209 N C -0.995 174.565 175.510 0.083 0.000 1.033 209 N CA -0.336 52.722 53.050 0.014 0.000 0.944 209 N CB 1.564 39.975 38.487 -0.127 0.000 1.113 209 N HN 0.168 nan 8.380 nan 0.000 0.502 210 V N 2.731 122.688 119.914 0.072 0.000 2.294 210 V HA 0.142 4.263 4.120 0.000 0.000 0.272 210 V C 0.498 176.451 176.094 -0.235 0.000 1.027 210 V CA -0.637 61.645 62.300 -0.031 0.000 0.823 210 V CB 1.058 32.844 31.823 -0.061 0.000 1.030 210 V HN 0.543 nan 8.190 nan 0.000 0.457 211 Q N 3.230 122.773 119.800 -0.428 0.000 2.294 211 Q HA 0.414 4.754 4.340 0.000 0.000 0.257 211 Q C 1.311 177.160 176.000 -0.252 0.000 0.955 211 Q CA 0.222 55.595 55.803 -0.718 0.000 0.936 211 Q CB 1.719 30.086 28.738 -0.618 0.000 1.188 211 Q HN 0.851 nan 8.270 nan 0.000 0.420 212 A N 4.194 126.932 122.820 -0.137 0.000 1.894 212 A HA -0.339 3.981 4.320 0.000 0.000 0.220 212 A C 1.660 179.138 177.584 -0.177 0.000 1.237 212 A CA 2.231 54.203 52.037 -0.109 0.000 0.660 212 A CB -0.406 18.661 19.000 0.112 0.000 0.835 212 A HN 0.847 nan 8.150 nan 0.000 0.461 213 Q N -0.603 119.176 119.800 -0.034 0.000 2.226 213 Q HA 0.139 4.479 4.340 0.000 0.000 0.204 213 Q C 2.092 178.056 176.000 -0.061 0.000 0.975 213 Q CA 1.370 57.166 55.803 -0.012 0.000 0.866 213 Q CB -0.645 28.113 28.738 0.034 0.000 0.915 213 Q HN 0.700 nan 8.270 nan 0.000 0.440 214 A N -0.471 122.308 122.820 -0.068 0.000 2.172 214 A HA -0.029 4.292 4.320 0.000 0.000 0.216 214 A C 1.854 179.421 177.584 -0.029 0.000 1.154 214 A CA 1.035 53.052 52.037 -0.034 0.000 0.701 214 A CB 0.005 18.993 19.000 -0.019 0.000 0.789 214 A HN 0.230 nan 8.150 nan 0.000 0.465 215 V N -2.392 117.472 119.914 -0.083 0.000 2.806 215 V HA -0.096 4.024 4.120 0.000 0.000 0.239 215 V C 2.077 178.067 176.094 -0.173 0.000 1.113 215 V CA 1.371 63.633 62.300 -0.062 0.000 1.137 215 V CB -0.159 31.665 31.823 0.001 0.000 0.865 215 V HN 0.582 nan 8.190 nan 0.000 0.482 216 c N 0.666 119.038 118.600 -0.380 0.000 2.594 216 c HA 0.611 5.181 4.570 0.000 0.000 0.265 216 c C 1.288 175.259 174.090 -0.198 0.000 1.351 216 c CA 0.084 56.121 56.329 -0.486 0.000 1.744 216 c CB -1.209 40.521 42.510 -1.300 0.000 1.890 216 c HN 0.838 nan 8.230 nan 0.000 0.551 217 G N 1.327 110.072 108.800 -0.091 0.000 2.570 217 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 217 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 217 G C -2.075 172.849 174.900 0.039 0.000 1.257 217 G CA -0.152 44.941 45.100 -0.012 0.000 0.846 217 G HN -0.058 nan 8.290 nan 0.000 0.627 218 P HA -0.009 nan 4.420 nan 0.000 0.228 218 P C 1.622 178.949 177.300 0.045 0.000 1.151 218 P CA 0.951 64.072 63.100 0.036 0.000 0.770 218 P CB 0.093 31.807 31.700 0.023 0.000 0.786 219 L N -2.583 118.677 121.223 0.061 0.000 2.585 219 L HA 0.219 4.559 4.340 0.000 0.000 0.226 219 L C 1.062 177.978 176.870 0.077 0.000 1.113 219 L CA -0.398 54.474 54.840 0.053 0.000 0.876 219 L CB -0.401 41.685 42.059 0.045 0.000 1.072 219 L HN -0.134 nan 8.230 nan 0.000 0.468 220 F N 1.859 121.769 119.950 -0.067 0.000 2.471 220 F HA 0.246 4.774 4.527 0.000 0.000 0.365 220 F C -0.059 175.695 175.800 -0.077 0.000 1.095 220 F CA -0.327 57.617 58.000 -0.093 0.000 1.174 220 F CB 0.646 39.552 39.000 -0.157 0.000 1.105 220 F HN -0.376 nan 8.300 nan 0.000 0.535 221 V N 8.555 128.122 119.914 -0.580 0.000 2.350 221 V HA 0.399 4.519 4.120 0.000 0.000 0.285 221 V C -0.055 175.673 176.094 -0.610 0.000 1.014 221 V CA -0.616 61.422 62.300 -0.436 0.000 0.831 221 V CB 0.981 32.669 31.823 -0.225 0.000 1.000 221 V HN 0.573 nan 8.190 nan 0.000 0.433 222 I N 2.761 123.057 120.570 -0.458 0.000 2.569 222 I HA 0.684 4.855 4.170 0.000 0.000 0.296 222 I C -0.281 175.792 176.117 -0.074 0.000 1.028 222 I CA -0.875 60.256 61.300 -0.282 0.000 1.082 222 I CB 2.064 39.984 38.000 -0.134 0.000 1.264 222 I HN 0.555 nan 8.210 nan 0.000 0.429 223 D N 2.088 122.477 120.400 -0.018 0.000 2.507 223 D HA 0.083 4.723 4.640 0.000 0.000 0.280 223 D C 0.945 177.339 176.300 0.157 0.000 1.219 223 D CA 0.006 54.046 54.000 0.067 0.000 1.085 223 D CB 0.234 41.069 40.800 0.058 0.000 1.134 223 D HN 0.686 nan 8.370 nan 0.000 0.583 224 H N -0.783 118.365 119.070 0.130 0.000 2.270 224 H HA 0.032 4.588 4.556 0.000 0.000 0.299 224 H C 1.972 177.510 175.328 0.350 0.000 1.077 224 H CA 2.990 59.181 56.048 0.239 0.000 1.294 224 H CB -0.509 29.379 29.762 0.210 0.000 1.371 224 H HN 0.448 nan 8.280 nan 0.000 0.491 225 A N -0.280 122.684 122.820 0.239 0.000 1.930 225 A HA -0.027 4.293 4.320 0.000 0.000 0.217 225 A C 2.599 180.115 177.584 -0.113 0.000 1.175 225 A CA 1.356 53.392 52.037 -0.001 0.000 0.627 225 A CB -1.193 17.794 19.000 -0.021 0.000 0.815 225 A HN 0.584 nan 8.150 nan 0.000 0.443 226 G N -1.103 107.687 108.800 -0.017 0.000 2.559 226 G HA2 0.006 3.967 3.960 0.000 0.000 0.216 226 G HA3 0.006 3.967 3.960 0.000 0.000 0.216 226 G C 1.538 176.472 174.900 0.057 0.000 1.126 226 G CA 1.048 46.141 45.100 -0.011 0.000 0.778 226 G HN 0.467 nan 8.290 nan 0.000 0.543 227 S N -0.217 115.543 115.700 0.100 0.000 2.406 227 S HA -0.017 4.453 4.470 0.000 0.000 0.228 227 S C 2.006 176.734 174.600 0.214 0.000 1.020 227 S CA 0.724 59.062 58.200 0.229 0.000 0.965 227 S CB -0.015 63.348 63.200 0.271 0.000 0.798 227 S HN 0.314 nan 8.310 nan 0.000 0.488 228 L N 1.647 122.837 121.223 -0.055 0.000 2.145 228 L HA 0.071 4.411 4.340 0.000 0.000 0.201 228 L C 2.397 179.097 176.870 -0.283 0.000 1.075 228 L CA 1.914 56.526 54.840 -0.379 0.000 0.773 228 L CB -0.980 40.645 42.059 -0.723 0.000 0.936 228 L HN 0.386 nan 8.230 nan 0.000 0.451 229 T N -2.859 111.559 114.554 -0.227 0.000 3.054 229 T HA 0.099 4.449 4.350 0.000 0.000 0.259 229 T C 1.158 175.785 174.700 -0.122 0.000 1.092 229 T CA 0.366 62.345 62.100 -0.202 0.000 1.121 229 T CB -0.877 67.859 68.868 -0.221 0.000 0.912 229 T HN 0.493 nan 8.240 nan 0.000 0.489 230 S N 1.301 116.993 115.700 -0.014 0.000 2.563 230 S HA 0.015 4.485 4.470 0.000 0.000 0.269 230 S C 1.279 175.943 174.600 0.106 0.000 1.364 230 S CA -0.048 58.194 58.200 0.070 0.000 1.010 230 S CB 0.767 64.077 63.200 0.183 0.000 0.877 230 S HN 0.353 nan 8.310 nan 0.000 0.549 231 Q N 0.608 120.487 119.800 0.133 0.000 2.172 231 Q HA -0.032 4.308 4.340 0.000 0.000 0.200 231 Q C 1.547 177.699 176.000 0.252 0.000 0.964 231 Q CA 1.687 57.579 55.803 0.147 0.000 0.855 231 Q CB -0.635 28.172 28.738 0.114 0.000 0.918 231 Q HN 0.832 nan 8.270 nan 0.000 0.444 232 F N 0.200 120.247 119.950 0.161 0.000 2.134 232 F HA -0.121 4.407 4.527 0.000 0.000 0.299 232 F C 1.947 177.848 175.800 0.168 0.000 1.097 232 F CA 1.765 59.849 58.000 0.140 0.000 1.264 232 F CB -0.430 38.666 39.000 0.160 0.000 1.001 232 F HN 0.049 nan 8.300 nan 0.000 0.479 233 S N -0.687 115.146 115.700 0.220 0.000 2.402 233 S HA -0.225 4.245 4.470 0.000 0.000 0.229 233 S C 1.746 176.561 174.600 0.357 0.000 1.021 233 S CA 1.188 59.551 58.200 0.271 0.000 0.974 233 S CB -0.869 62.525 63.200 0.324 0.000 0.800 233 S HN 0.661 nan 8.310 nan 0.000 0.484 234 Y N 2.362 122.739 120.300 0.128 0.000 2.200 234 Y HA -0.086 4.464 4.550 0.000 0.000 0.290 234 Y C 2.150 178.137 175.900 0.146 0.000 1.137 234 Y CA 0.870 59.027 58.100 0.096 0.000 1.163 234 Y CB -0.558 37.814 38.460 -0.146 0.000 0.988 234 Y HN 0.020 nan 8.280 nan 0.000 0.518 235 V N -0.764 119.129 119.914 -0.035 0.000 2.407 235 V HA -0.268 3.852 4.120 0.000 0.000 0.248 235 V C 2.214 178.237 176.094 -0.118 0.000 1.055 235 V CA 1.770 63.990 62.300 -0.133 0.000 1.049 235 V CB -0.496 31.313 31.823 -0.024 0.000 0.662 235 V HN 0.374 nan 8.190 nan 0.000 0.455 236 V N 0.293 120.096 119.914 -0.185 0.000 2.649 236 V HA 0.008 4.128 4.120 0.000 0.000 0.248 236 V C 2.546 178.639 176.094 -0.002 0.000 1.054 236 V CA 1.576 63.795 62.300 -0.136 0.000 1.073 236 V CB -0.933 30.632 31.823 -0.429 0.000 0.699 236 V HN 0.572 nan 8.190 nan 0.000 0.463 237 G N 0.281 109.173 108.800 0.153 0.000 2.480 237 G HA2 -0.328 3.633 3.960 0.000 0.000 0.216 237 G HA3 -0.328 3.633 3.960 0.000 0.000 0.216 237 G C 1.686 176.658 174.900 0.121 0.000 1.200 237 G CA 1.117 46.377 45.100 0.267 0.000 0.782 237 G HN 0.426 nan 8.290 nan 0.000 0.554 238 R N 0.180 120.714 120.500 0.057 0.000 2.096 238 R HA -0.068 4.272 4.340 0.000 0.000 0.235 238 R C 2.701 178.995 176.300 -0.010 0.000 1.127 238 R CA 1.733 57.808 56.100 -0.041 0.000 0.968 238 R CB -0.426 29.669 30.300 -0.341 0.000 0.861 238 R HN 0.385 nan 8.270 nan 0.000 0.440 239 S N -0.209 115.484 115.700 -0.010 0.000 2.356 239 S HA -0.130 4.341 4.470 0.000 0.000 0.223 239 S C 1.981 176.590 174.600 0.015 0.000 1.032 239 S CA 1.254 59.464 58.200 0.016 0.000 1.005 239 S CB -0.238 63.006 63.200 0.074 0.000 0.867 239 S HN 0.539 nan 8.310 nan 0.000 0.449 240 A N 1.618 124.440 122.820 0.003 0.000 1.877 240 A HA 0.046 4.367 4.320 0.000 0.000 0.216 240 A C 2.215 179.790 177.584 -0.015 0.000 1.186 240 A CA 1.545 53.568 52.037 -0.024 0.000 0.620 240 A CB -0.896 18.055 19.000 -0.083 0.000 0.822 240 A HN 0.593 nan 8.150 nan 0.000 0.443 241 L N -1.294 119.929 121.223 -0.001 0.000 2.191 241 L HA -0.118 4.222 4.340 0.000 0.000 0.212 241 L C 2.470 179.407 176.870 0.112 0.000 1.103 241 L CA 0.807 55.677 54.840 0.050 0.000 0.769 241 L CB -0.420 41.686 42.059 0.077 0.000 0.908 241 L HN 0.269 nan 8.230 nan 0.000 0.438 242 R N -0.615 119.929 120.500 0.075 0.000 2.265 242 R HA 0.148 4.489 4.340 0.000 0.000 0.194 242 R C 1.022 177.343 176.300 0.035 0.000 0.931 242 R CA 0.039 56.176 56.100 0.063 0.000 1.032 242 R CB -0.139 30.188 30.300 0.046 0.000 0.980 242 R HN 0.105 nan 8.270 nan 0.000 0.497 243 S N 1.428 117.141 115.700 0.022 0.000 2.546 243 S HA -0.035 4.435 4.470 0.000 0.000 0.290 243 S C 1.454 176.060 174.600 0.010 0.000 1.290 243 S CA 0.309 58.514 58.200 0.008 0.000 1.069 243 S CB 0.819 64.018 63.200 -0.001 0.000 0.846 243 S HN 0.472 nan 8.310 nan 0.000 0.495 244 T N 1.133 115.689 114.554 0.004 0.000 2.951 244 T HA -0.092 4.259 4.350 0.000 0.000 0.268 244 T C 1.783 176.484 174.700 0.003 0.000 1.073 244 T CA 1.348 63.451 62.100 0.005 0.000 1.134 244 T CB -0.918 67.951 68.868 0.001 0.000 0.884 244 T HN 0.787 nan 8.240 nan 0.000 0.479 245 T N -1.809 112.744 114.554 -0.002 0.000 3.129 245 T HA 0.434 4.784 4.350 0.000 0.000 0.251 245 T C 1.979 176.676 174.700 -0.005 0.000 1.117 245 T CA 0.698 62.796 62.100 -0.004 0.000 1.034 245 T CB -0.567 68.296 68.868 -0.008 0.000 0.968 245 T HN 0.850 nan 8.240 nan 0.000 0.526 246 G N 0.554 109.352 108.800 -0.003 0.000 2.234 246 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 246 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 246 G C -0.126 174.762 174.900 -0.020 0.000 0.987 246 G CA 0.311 45.406 45.100 -0.008 0.000 0.625 246 G HN 0.706 nan 8.290 nan 0.000 0.532 247 Q N -0.220 119.570 119.800 -0.017 0.000 2.416 247 Q HA 0.747 5.088 4.340 0.000 0.000 0.279 247 Q C 0.261 176.258 176.000 -0.004 0.000 1.101 247 Q CA -0.465 55.326 55.803 -0.020 0.000 0.830 247 Q CB 1.944 30.671 28.738 -0.017 0.000 1.402 247 Q HN 0.792 nan 8.270 nan 0.000 0.445 248 A N 1.309 124.137 122.820 0.014 0.000 2.483 248 A HA 0.232 4.552 4.320 0.000 0.000 0.238 248 A C -0.420 177.197 177.584 0.055 0.000 1.070 248 A CA 0.149 52.227 52.037 0.070 0.000 0.770 248 A CB 0.201 19.297 19.000 0.159 0.000 1.008 248 A HN 0.579 nan 8.150 nan 0.000 0.497 249 R N 2.236 122.723 120.500 -0.022 0.000 2.393 249 R HA 0.353 4.693 4.340 0.000 0.000 0.310 249 R C 0.817 176.835 176.300 -0.469 0.000 0.968 249 R CA -0.391 55.620 56.100 -0.148 0.000 0.867 249 R CB 1.505 31.733 30.300 -0.119 0.000 1.124 249 R HN 0.783 nan 8.270 nan 0.000 0.450 250 S N 2.064 117.473 115.700 -0.484 0.000 2.365 250 S HA -0.252 4.218 4.470 0.000 0.000 0.225 250 S C 2.033 176.265 174.600 -0.612 0.000 1.039 250 S CA 1.787 59.545 58.200 -0.736 0.000 1.033 250 S CB -0.171 62.859 63.200 -0.283 0.000 0.887 250 S HN 0.802 nan 8.310 nan 0.000 0.447 251 A N 1.730 124.353 122.820 -0.329 0.000 2.084 251 A HA -0.201 4.119 4.320 0.000 0.000 0.221 251 A C 1.642 179.097 177.584 -0.215 0.000 1.161 251 A CA 1.752 53.664 52.037 -0.209 0.000 0.653 251 A CB -0.513 18.409 19.000 -0.130 0.000 0.802 251 A HN 0.391 nan 8.150 nan 0.000 0.457 252 D N -1.984 118.229 120.400 -0.312 0.000 2.249 252 D HA 0.104 4.744 4.640 0.000 0.000 0.205 252 D C 0.280 176.528 176.300 -0.086 0.000 0.962 252 D CA 0.958 54.848 54.000 -0.184 0.000 0.860 252 D CB -0.024 40.699 40.800 -0.129 0.000 0.955 252 D HN 0.694 nan 8.370 nan 0.000 0.505 253 Y N -1.435 118.848 120.300 -0.028 0.000 2.576 253 Y HA 0.743 5.293 4.550 0.000 0.000 0.346 253 Y C 0.303 176.220 175.900 0.028 0.000 1.018 253 Y CA -1.477 56.611 58.100 -0.021 0.000 1.050 253 Y CB 1.350 39.750 38.460 -0.100 0.000 1.280 253 Y HN -0.133 nan 8.280 nan 0.000 0.474 254 G N 0.627 109.618 108.800 0.318 0.000 2.772 254 G HA2 0.291 4.251 3.960 0.000 0.000 0.284 254 G HA3 0.291 4.251 3.960 0.000 0.000 0.284 254 G C -0.232 174.772 174.900 0.174 0.000 1.217 254 G CA -0.659 44.572 45.100 0.218 0.000 0.831 254 G HN 0.699 nan 8.290 nan 0.000 0.523 255 I N 1.222 121.839 120.570 0.079 0.000 2.617 255 I HA -0.065 4.105 4.170 0.000 0.000 0.256 255 I C 2.770 178.900 176.117 0.022 0.000 1.167 255 I CA 1.638 62.945 61.300 0.012 0.000 1.469 255 I CB -0.383 37.611 38.000 -0.011 0.000 1.098 255 I HN 0.481 nan 8.210 nan 0.000 0.436 256 T N -0.443 114.145 114.554 0.056 0.000 2.833 256 T HA -0.147 4.203 4.350 0.000 0.000 0.269 256 T C 1.272 176.026 174.700 0.090 0.000 1.054 256 T CA 1.146 63.282 62.100 0.060 0.000 1.135 256 T CB -0.305 68.600 68.868 0.061 0.000 0.869 256 T HN 0.344 nan 8.240 nan 0.000 0.466 257 D N 0.654 121.137 120.400 0.138 0.000 2.355 257 D HA 0.049 4.690 4.640 0.000 0.000 0.218 257 D C 0.385 176.863 176.300 0.298 0.000 1.004 257 D CA 0.193 54.323 54.000 0.216 0.000 0.880 257 D CB -0.348 40.594 40.800 0.238 0.000 0.911 257 D HN 0.384 nan 8.370 nan 0.000 0.528 258 c N 2.666 121.320 118.600 0.090 0.000 3.585 258 c HA 0.084 4.654 4.570 0.000 0.000 0.575 258 c C 0.839 174.966 174.090 0.061 0.000 1.068 258 c CA -0.872 55.303 56.329 -0.257 0.000 1.113 258 c CB -2.502 39.625 42.510 -0.638 0.000 1.381 258 c HN 0.131 nan 8.230 nan 0.000 0.635 259 N N 2.007 120.862 118.700 0.258 0.000 2.446 259 N HA 0.297 5.038 4.740 0.000 0.000 0.265 259 N C -1.495 174.225 175.510 0.350 0.000 0.975 259 N CA -2.186 51.029 53.050 0.274 0.000 0.928 259 N CB 1.872 40.463 38.487 0.173 0.000 1.160 259 N HN 0.108 nan 8.380 nan 0.000 0.495 260 P HA 0.079 nan 4.420 nan 0.000 0.245 260 P C 0.198 177.533 177.300 0.058 0.000 1.206 260 P CA 0.285 63.469 63.100 0.140 0.000 0.781 260 P CB 0.581 32.209 31.700 -0.119 0.000 0.994 261 L N 0.701 121.957 121.223 0.056 0.000 2.453 261 L HA 0.283 4.623 4.340 0.000 0.000 0.261 261 L C -1.963 174.904 176.870 -0.005 0.000 1.179 261 L CA -2.286 52.558 54.840 0.007 0.000 0.813 261 L CB -0.549 41.511 42.059 0.002 0.000 1.110 261 L HN -0.233 nan 8.230 nan 0.000 0.466 262 P HA -0.028 nan 4.420 nan 0.000 0.269 262 P C -0.770 176.468 177.300 -0.103 0.000 1.217 262 P CA -0.186 62.860 63.100 -0.090 0.000 0.783 262 P CB 0.420 32.052 31.700 -0.113 0.000 0.898 263 A N 2.390 125.111 122.820 -0.164 0.000 2.561 263 A HA -0.092 4.229 4.320 0.000 0.000 0.234 263 A C 1.270 178.718 177.584 -0.226 0.000 1.055 263 A CA 0.392 52.293 52.037 -0.226 0.000 0.756 263 A CB -0.819 17.932 19.000 -0.415 0.000 0.986 263 A HN 0.640 nan 8.150 nan 0.000 0.505 264 N N 0.904 119.481 118.700 -0.205 0.000 2.223 264 N HA -0.133 4.607 4.740 0.000 0.000 0.185 264 N C 0.178 175.569 175.510 -0.198 0.000 1.016 264 N CA 1.233 54.187 53.050 -0.160 0.000 0.863 264 N CB -0.011 38.411 38.487 -0.109 0.000 0.983 264 N HN 0.699 nan 8.380 nan 0.000 0.429 265 D N 0.640 120.855 120.400 -0.308 0.000 2.352 265 D HA 0.044 4.685 4.640 0.000 0.000 0.232 265 D C 0.124 176.283 176.300 -0.236 0.000 1.055 265 D CA 0.421 54.253 54.000 -0.280 0.000 0.891 265 D CB 0.099 40.672 40.800 -0.378 0.000 0.897 265 D HN 0.299 nan 8.370 nan 0.000 0.529 266 L N 0.945 122.033 121.223 -0.226 0.000 2.357 266 L HA 0.198 4.539 4.340 0.000 0.000 0.273 266 L C 1.231 178.024 176.870 -0.129 0.000 1.080 266 L CA -0.695 54.035 54.840 -0.183 0.000 0.803 266 L CB 1.176 43.118 42.059 -0.195 0.000 1.174 266 L HN -0.092 nan 8.230 nan 0.000 0.443 267 T N -1.136 113.355 114.554 -0.106 0.000 2.856 267 T HA 0.130 4.481 4.350 0.000 0.000 0.306 267 T C -1.910 172.743 174.700 -0.079 0.000 1.062 267 T CA -1.322 60.730 62.100 -0.080 0.000 1.083 267 T CB 0.858 69.686 68.868 -0.066 0.000 0.984 267 T HN 0.382 nan 8.240 nan 0.000 0.542 268 P HA -0.122 nan 4.420 nan 0.000 0.217 268 P C 1.676 178.939 177.300 -0.060 0.000 1.150 268 P CA 1.170 64.234 63.100 -0.060 0.000 0.832 268 P CB -0.049 31.623 31.700 -0.048 0.000 0.787 269 E N 0.628 120.794 120.200 -0.056 0.000 2.085 269 E HA -0.266 4.085 4.350 0.000 0.000 0.194 269 E C 1.831 178.391 176.600 -0.066 0.000 0.994 269 E CA 1.307 57.674 56.400 -0.054 0.000 0.801 269 E CB -0.940 28.732 29.700 -0.047 0.000 0.743 269 E HN 0.301 nan 8.360 nan 0.000 0.453 270 Q N 0.605 120.359 119.800 -0.078 0.000 2.123 270 Q HA -0.057 4.284 4.340 0.000 0.000 0.199 270 Q C 2.194 178.130 176.000 -0.107 0.000 0.966 270 Q CA 1.410 57.156 55.803 -0.096 0.000 0.845 270 Q CB 0.078 28.751 28.738 -0.108 0.000 0.907 270 Q HN 0.298 nan 8.270 nan 0.000 0.439 271 K N -0.075 120.264 120.400 -0.101 0.000 2.103 271 K HA -0.074 4.246 4.320 0.000 0.000 0.204 271 K C 2.091 178.638 176.600 -0.087 0.000 1.052 271 K CA 1.081 57.307 56.287 -0.101 0.000 0.945 271 K CB -0.055 32.391 32.500 -0.090 0.000 0.722 271 K HN 0.024 nan 8.250 nan 0.000 0.443 272 V N 1.844 121.714 119.914 -0.074 0.000 2.261 272 V HA -0.271 3.849 4.120 0.000 0.000 0.246 272 V C 2.468 178.520 176.094 -0.071 0.000 1.047 272 V CA 2.123 64.384 62.300 -0.064 0.000 1.015 272 V CB -0.724 31.067 31.823 -0.054 0.000 0.642 272 V HN 0.359 nan 8.190 nan 0.000 0.446 273 A N -0.058 122.715 122.820 -0.077 0.000 1.908 273 A HA -0.170 4.151 4.320 0.000 0.000 0.218 273 A C 2.374 179.894 177.584 -0.106 0.000 1.181 273 A CA 2.237 54.224 52.037 -0.085 0.000 0.627 273 A CB -0.805 18.143 19.000 -0.086 0.000 0.818 273 A HN 0.611 nan 8.150 nan 0.000 0.445 274 A N -0.573 122.174 122.820 -0.122 0.000 2.015 274 A HA 0.259 4.579 4.320 0.000 0.000 0.219 274 A C 2.354 179.858 177.584 -0.133 0.000 1.163 274 A CA 1.735 53.680 52.037 -0.153 0.000 0.646 274 A CB -0.691 18.208 19.000 -0.168 0.000 0.806 274 A HN 1.003 nan 8.150 nan 0.000 0.448 275 A N -0.530 122.231 122.820 -0.099 0.000 2.016 275 A HA 0.379 4.699 4.320 0.000 0.000 0.217 275 A C 2.143 179.689 177.584 -0.065 0.000 1.162 275 A CA 1.350 53.341 52.037 -0.077 0.000 0.662 275 A CB -0.517 18.445 19.000 -0.063 0.000 0.812 275 A HN 0.973 nan 8.150 nan 0.000 0.450 276 A N -0.962 121.818 122.820 -0.068 0.000 2.251 276 A HA 0.363 4.683 4.320 0.000 0.000 0.209 276 A C 1.632 179.184 177.584 -0.053 0.000 1.187 276 A CA 0.352 52.356 52.037 -0.054 0.000 0.823 276 A CB -0.481 18.488 19.000 -0.052 0.000 0.846 276 A HN 0.363 nan 8.150 nan 0.000 0.486 277 L N -0.719 120.457 121.223 -0.079 0.000 2.030 277 L HA -0.247 4.093 4.340 0.000 0.000 0.222 277 L C 2.049 178.924 176.870 0.009 0.000 1.082 277 L CA 1.882 56.669 54.840 -0.088 0.000 0.785 277 L CB -0.526 41.412 42.059 -0.202 0.000 0.895 277 L HN 0.392 nan 8.230 nan 0.000 0.439 278 L N -1.151 120.109 121.223 0.062 0.000 2.456 278 L HA -0.062 4.279 4.340 0.000 0.000 0.224 278 L C 2.415 179.302 176.870 0.028 0.000 1.148 278 L CA 1.400 56.300 54.840 0.101 0.000 0.825 278 L CB -1.329 40.799 42.059 0.116 0.000 0.937 278 L HN 0.302 nan 8.230 nan 0.000 0.450 279 A N 0.933 123.750 122.820 -0.004 0.000 1.845 279 A HA -0.113 4.208 4.320 0.000 0.000 0.215 279 A C 0.162 177.718 177.584 -0.047 0.000 1.195 279 A CA 1.798 53.819 52.037 -0.028 0.000 0.616 279 A CB -1.917 17.063 19.000 -0.034 0.000 0.832 279 A HN 0.376 nan 8.150 nan 0.000 0.443 280 P HA -0.147 nan 4.420 nan 0.000 0.216 280 P C 1.594 178.827 177.300 -0.111 0.000 1.150 280 P CA 1.929 64.981 63.100 -0.080 0.000 0.837 280 P CB -0.170 31.499 31.700 -0.052 0.000 0.786 281 A N 1.121 123.912 122.820 -0.048 0.000 1.845 281 A HA -0.082 4.239 4.320 0.000 0.000 0.215 281 A C 2.594 180.125 177.584 -0.088 0.000 1.195 281 A CA 2.491 54.501 52.037 -0.046 0.000 0.616 281 A CB -1.660 17.364 19.000 0.041 0.000 0.832 281 A HN 0.230 nan 8.150 nan 0.000 0.443 282 A N -0.377 122.404 122.820 -0.065 0.000 1.940 282 A HA 0.132 4.452 4.320 0.000 0.000 0.219 282 A C 2.476 180.002 177.584 -0.096 0.000 1.176 282 A CA 2.244 54.236 52.037 -0.074 0.000 0.631 282 A CB -0.971 17.997 19.000 -0.054 0.000 0.814 282 A HN 1.084 nan 8.150 nan 0.000 0.446 283 A N -0.128 122.625 122.820 -0.112 0.000 1.873 283 A HA 0.187 4.508 4.320 0.000 0.000 0.215 283 A C 2.533 180.013 177.584 -0.174 0.000 1.186 283 A CA 2.038 53.998 52.037 -0.128 0.000 0.616 283 A CB -1.099 17.822 19.000 -0.131 0.000 0.823 283 A HN 1.078 nan 8.150 nan 0.000 0.442 284 A N 0.012 122.674 122.820 -0.263 0.000 1.908 284 A HA -0.115 4.206 4.320 0.000 0.000 0.218 284 A C 2.129 179.598 177.584 -0.192 0.000 1.181 284 A CA 1.579 53.399 52.037 -0.361 0.000 0.627 284 A CB -0.647 17.976 19.000 -0.629 0.000 0.818 284 A HN 0.513 nan 8.150 nan 0.000 0.445 285 I N -0.761 119.724 120.570 -0.143 0.000 2.179 285 I HA -0.226 3.945 4.170 0.000 0.000 0.242 285 I C 2.407 178.476 176.117 -0.079 0.000 1.088 285 I CA 1.250 62.493 61.300 -0.096 0.000 1.357 285 I CB -0.470 37.472 38.000 -0.096 0.000 1.051 285 I HN 0.169 nan 8.210 nan 0.000 0.409 286 V N 1.070 120.934 119.914 -0.084 0.000 2.261 286 V HA -0.312 3.809 4.120 0.000 0.000 0.246 286 V C 2.668 178.728 176.094 -0.056 0.000 1.047 286 V CA 2.244 64.504 62.300 -0.066 0.000 1.015 286 V CB -0.808 30.975 31.823 -0.066 0.000 0.642 286 V HN 0.512 nan 8.190 nan 0.000 0.446 287 A N -0.502 122.275 122.820 -0.072 0.000 1.968 287 A HA 0.183 4.503 4.320 0.000 0.000 0.217 287 A C 1.616 179.182 177.584 -0.029 0.000 1.169 287 A CA 1.328 53.331 52.037 -0.056 0.000 0.638 287 A CB -0.809 18.144 19.000 -0.078 0.000 0.812 287 A HN 0.564 nan 8.150 nan 0.000 0.446 288 G N -0.494 108.289 108.800 -0.028 0.000 2.508 288 G HA2 0.453 4.413 3.960 0.000 0.000 0.278 288 G HA3 0.453 4.413 3.960 0.000 0.000 0.278 288 G C -2.368 172.547 174.900 0.026 0.000 1.389 288 G CA -1.126 43.985 45.100 0.019 0.000 1.050 288 G HN 0.212 nan 8.290 nan 0.000 0.522 289 P HA 0.110 nan 4.420 nan 0.000 0.266 289 P C -0.680 176.654 177.300 0.057 0.000 1.180 289 P CA 0.554 63.684 63.100 0.050 0.000 0.765 289 P CB 0.549 32.283 31.700 0.058 0.000 0.806 290 K N 1.650 122.093 120.400 0.072 0.000 2.466 290 K HA 0.531 4.851 4.320 0.000 0.000 0.260 290 K C -0.106 176.578 176.600 0.141 0.000 1.011 290 K CA -0.633 55.718 56.287 0.107 0.000 0.871 290 K CB 2.603 35.150 32.500 0.077 0.000 1.404 290 K HN 0.747 nan 8.250 nan 0.000 0.450 291 Q N -0.788 119.158 119.800 0.243 0.000 2.848 291 Q HA 0.263 4.603 4.340 0.000 0.000 0.288 291 Q C -1.290 174.894 176.000 0.307 0.000 0.907 291 Q CA -0.663 55.248 55.803 0.181 0.000 0.792 291 Q CB 0.613 29.383 28.738 0.053 0.000 1.534 291 Q HN 0.409 nan 8.270 nan 0.000 0.419 292 N N -0.145 118.580 118.700 0.043 0.000 2.273 292 N HA 0.292 5.032 4.740 0.000 0.000 0.231 292 N C -1.129 174.018 175.510 -0.605 0.000 1.134 292 N CA 0.315 53.383 53.050 0.030 0.000 0.856 292 N CB 0.483 39.012 38.487 0.070 0.000 1.068 292 N HN 0.676 nan 8.380 nan 0.000 0.510 293 c N -1.952 115.982 118.600 -1.110 0.000 3.239 293 c HA 0.516 5.087 4.570 0.000 0.000 0.317 293 c C -0.198 173.036 174.090 -1.426 0.000 1.310 293 c CA -1.559 54.044 56.329 -1.208 0.000 1.371 293 c CB 0.966 43.154 42.510 -0.537 0.000 1.714 293 c HN 0.355 nan 8.230 nan 0.000 0.473 294 E N 1.912 121.557 120.200 -0.926 0.000 2.316 294 E HA 0.412 4.762 4.350 0.000 0.000 0.275 294 E C -2.250 174.184 176.600 -0.278 0.000 1.029 294 E CA -1.224 54.913 56.400 -0.438 0.000 0.871 294 E CB 0.782 30.411 29.700 -0.118 0.000 1.022 294 E HN 0.471 nan 8.360 nan 0.000 0.418 295 P HA -0.068 nan 4.420 nan 0.000 0.267 295 P C -0.980 176.259 177.300 -0.101 0.000 1.201 295 P CA 0.151 63.178 63.100 -0.122 0.000 0.775 295 P CB 0.465 32.122 31.700 -0.071 0.000 0.854 296 D N 1.120 121.468 120.400 -0.085 0.000 2.382 296 D HA 0.101 4.741 4.640 0.000 0.000 0.240 296 D C 0.562 176.823 176.300 -0.065 0.000 1.146 296 D CA 0.132 54.090 54.000 -0.070 0.000 0.897 296 D CB 0.440 41.205 40.800 -0.059 0.000 1.197 296 D HN 0.210 nan 8.370 nan 0.000 0.432 297 L N 1.246 122.433 121.223 -0.060 0.000 2.453 297 L HA 0.211 4.551 4.340 0.000 0.000 0.261 297 L C 1.014 177.811 176.870 -0.122 0.000 1.179 297 L CA -0.427 54.368 54.840 -0.075 0.000 0.813 297 L CB 0.434 42.470 42.059 -0.039 0.000 1.110 297 L HN 0.183 nan 8.230 nan 0.000 0.466 298 M N 2.027 121.489 119.600 -0.229 0.000 2.255 298 M HA 0.160 4.640 4.480 0.000 0.000 0.336 298 M C -1.407 174.705 176.300 -0.314 0.000 1.135 298 M CA -1.518 53.625 55.300 -0.262 0.000 1.145 298 M CB 0.896 33.318 32.600 -0.298 0.000 1.473 298 M HN 0.292 nan 8.290 nan 0.000 0.462 299 P HA -0.243 nan 4.420 nan 0.000 0.218 299 P C 0.997 178.265 177.300 -0.054 0.000 1.154 299 P CA 1.825 64.885 63.100 -0.067 0.000 0.872 299 P CB -0.378 31.326 31.700 0.006 0.000 0.790 300 Y N -1.577 118.718 120.300 -0.008 0.000 2.483 300 Y HA 0.118 4.668 4.550 0.000 0.000 0.291 300 Y C 1.874 177.786 175.900 0.020 0.000 1.143 300 Y CA 0.713 58.811 58.100 -0.004 0.000 1.289 300 Y CB -1.432 37.004 38.460 -0.040 0.000 0.983 300 Y HN -0.097 nan 8.280 nan 0.000 0.556 301 A N 0.287 122.926 122.820 -0.301 0.000 2.324 301 A HA 0.252 4.572 4.320 0.000 0.000 0.220 301 A C 2.041 179.676 177.584 0.085 0.000 1.209 301 A CA -0.217 51.747 52.037 -0.121 0.000 0.918 301 A CB -0.181 18.474 19.000 -0.576 0.000 0.959 301 A HN 0.360 nan 8.150 nan 0.000 0.507 302 R N 0.726 121.200 120.500 -0.044 0.000 2.091 302 R HA -0.108 4.232 4.340 0.000 0.000 0.238 302 R C -0.871 175.392 176.300 -0.061 0.000 1.136 302 R CA 1.834 57.913 56.100 -0.035 0.000 0.959 302 R CB -1.197 29.067 30.300 -0.059 0.000 0.856 302 R HN 0.414 nan 8.270 nan 0.000 0.437 303 P HA -0.119 nan 4.420 nan 0.000 0.230 303 P C 0.348 177.416 177.300 -0.387 0.000 1.158 303 P CA 1.206 64.098 63.100 -0.347 0.000 0.769 303 P CB 0.021 31.417 31.700 -0.506 0.000 0.807 304 F N -0.410 119.586 119.950 0.077 0.000 2.727 304 F HA 0.415 4.942 4.527 0.000 0.000 0.302 304 F C 1.518 177.380 175.800 0.103 0.000 1.097 304 F CA -0.007 58.057 58.000 0.106 0.000 1.330 304 F CB -0.062 39.045 39.000 0.179 0.000 1.084 304 F HN -0.096 nan 8.300 nan 0.000 0.578 305 A N -0.067 122.872 122.820 0.199 0.000 2.897 305 A HA 0.457 4.777 4.320 0.000 0.000 0.230 305 A C -0.424 177.207 177.584 0.077 0.000 0.896 305 A CA -0.208 51.920 52.037 0.151 0.000 1.114 305 A CB -0.656 18.447 19.000 0.172 0.000 1.230 305 A HN -0.076 nan 8.150 nan 0.000 0.481 306 V N 0.739 120.680 119.914 0.046 0.000 2.529 306 V HA 0.431 4.551 4.120 0.000 0.000 0.292 306 V C 1.593 177.699 176.094 0.021 0.000 1.028 306 V CA 2.073 64.381 62.300 0.013 0.000 1.074 306 V CB 0.552 32.368 31.823 -0.012 0.000 0.958 306 V HN 1.513 nan 8.190 nan 0.000 0.481 307 G N 4.314 113.122 108.800 0.013 0.000 2.254 307 G HA2 -0.175 3.785 3.960 0.000 0.000 0.225 307 G HA3 -0.175 3.785 3.960 0.000 0.000 0.225 307 G C 0.371 175.283 174.900 0.020 0.000 1.003 307 G CA -0.267 44.842 45.100 0.015 0.000 0.622 307 G HN 0.529 nan 8.290 nan 0.000 0.507 308 K N 0.524 120.941 120.400 0.029 0.000 2.180 308 K HA 0.519 4.840 4.320 0.000 0.000 0.251 308 K C 0.392 177.001 176.600 0.014 0.000 1.014 308 K CA -0.256 56.051 56.287 0.033 0.000 0.913 308 K CB 0.760 33.290 32.500 0.051 0.000 1.008 308 K HN 0.384 nan 8.250 nan 0.000 0.490 309 R N 0.385 120.889 120.500 0.007 0.000 2.494 309 R HA 0.267 4.607 4.340 0.000 0.000 0.305 309 R C -0.311 175.962 176.300 -0.045 0.000 0.959 309 R CA -0.217 55.872 56.100 -0.018 0.000 0.864 309 R CB 1.360 31.649 30.300 -0.018 0.000 1.159 309 R HN 0.894 nan 8.270 nan 0.000 0.446 310 T N -1.580 112.933 114.554 -0.068 0.000 2.807 310 T HA 0.185 4.535 4.350 0.000 0.000 0.277 310 T C 1.442 176.057 174.700 -0.142 0.000 1.006 310 T CA -0.766 61.266 62.100 -0.112 0.000 1.006 310 T CB 0.943 69.760 68.868 -0.086 0.000 1.274 310 T HN 0.624 nan 8.240 nan 0.000 0.569 311 c N 0.764 119.256 118.600 -0.181 0.000 2.382 311 c HA -0.136 4.435 4.570 0.000 0.000 0.274 311 c C 3.157 177.179 174.090 -0.114 0.000 1.180 311 c CA 1.875 58.101 56.329 -0.172 0.000 1.799 311 c CB -1.709 40.706 42.510 -0.160 0.000 2.094 311 c HN 0.951 nan 8.230 nan 0.000 0.468 312 S N -1.203 114.445 115.700 -0.087 0.000 2.446 312 S HA 0.393 4.863 4.470 0.000 0.000 0.225 312 S C 0.875 175.443 174.600 -0.053 0.000 1.016 312 S CA 0.940 59.103 58.200 -0.062 0.000 0.943 312 S CB 0.168 63.338 63.200 -0.050 0.000 0.786 312 S HN 0.950 nan 8.310 nan 0.000 0.508 313 G N 0.689 109.456 108.800 -0.055 0.000 2.332 313 G HA2 0.129 4.090 3.960 0.000 0.000 0.265 313 G HA3 0.129 4.090 3.960 0.000 0.000 0.265 313 G C -1.299 173.579 174.900 -0.036 0.000 1.329 313 G CA -1.057 44.018 45.100 -0.042 0.000 0.949 313 G HN 0.046 nan 8.290 nan 0.000 0.476 314 I N 0.979 121.534 120.570 -0.025 0.000 2.752 314 I HA 0.193 4.363 4.170 0.000 0.000 0.287 314 I C 1.071 177.177 176.117 -0.018 0.000 1.188 314 I CA 0.082 61.371 61.300 -0.017 0.000 1.427 314 I CB 1.068 39.061 38.000 -0.012 0.000 1.365 314 I HN 0.260 nan 8.210 nan 0.000 0.585 315 V N 6.388 126.295 119.914 -0.012 0.000 2.530 315 V HA 0.298 4.418 4.120 0.000 0.000 0.282 315 V C 0.226 176.311 176.094 -0.015 0.000 1.048 315 V CA -0.174 62.118 62.300 -0.013 0.000 0.997 315 V CB 1.251 33.074 31.823 0.000 0.000 0.987 315 V HN 0.924 nan 8.190 nan 0.000 0.477 316 T N 4.384 118.924 114.554 -0.024 0.000 2.921 316 T HA 0.516 4.866 4.350 0.000 0.000 0.297 316 T C -2.521 172.155 174.700 -0.041 0.000 1.013 316 T CA -1.427 60.656 62.100 -0.030 0.000 0.990 316 T CB 1.645 70.498 68.868 -0.026 0.000 1.023 316 T HN 0.427 nan 8.240 nan 0.000 0.447 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.055 63.100 -0.074 0.000 0.800 317 P CB 0.000 31.651 31.700 -0.082 0.000 0.726