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 1bou_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARVTTGITSS HIPALGAAIQ TGTSDNDYWG PVFKGYQPIR DWIKQPGNMP DATA SEQUENCE DVVILVYNDH ASAFDMNIIP TFAIGCAETF KPADEGWGPR PVPDVKGHPD DATA SEQUENCE LAWHIAQSLI LDEFDMTIMN QMDVDHGCTV PLSMIFGEPE EWPCKVIPFP DATA SEQUENCE VNVVTYPPPS GKRCFALGDS IRAAVESFPE DLNVHVWGTG GMSHQLQGPR DATA SEQUENCE AGLINKEFDL NFIDKLISDP EELSKMPHIQ YLRESGSEGV ELVMWLIMRG DATA SEQUENCE ALPEKVRDLY TFYHIPASNT ALGAMILQPE ETAGTPLEPR KVMSGHSL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.627 177.584 0.072 0.000 1.274 2 A CA 0.000 52.108 52.037 0.119 0.000 0.836 2 A CB 0.000 19.056 19.000 0.094 0.000 0.831 3 R N -0.137 120.399 120.500 0.060 0.000 2.515 3 R HA 0.562 4.902 4.340 -0.000 0.000 0.278 3 R C -1.976 174.359 176.300 0.058 0.000 1.107 3 R CA -0.144 55.988 56.100 0.054 0.000 0.945 3 R CB 1.533 31.867 30.300 0.057 0.000 1.219 3 R HN 0.155 nan 8.270 nan 0.000 0.434 4 V N 5.366 125.308 119.914 0.046 0.000 2.299 4 V HA 0.152 4.271 4.120 -0.000 0.000 0.255 4 V C 1.349 177.477 176.094 0.057 0.000 1.100 4 V CA 0.438 62.768 62.300 0.051 0.000 0.938 4 V CB 0.471 32.302 31.823 0.013 0.000 1.139 4 V HN 1.037 nan 8.190 nan 0.000 0.490 5 T N 0.318 114.932 114.554 0.101 0.000 2.942 5 T HA 0.003 4.353 4.350 -0.000 0.000 0.265 5 T C 0.858 175.581 174.700 0.038 0.000 1.062 5 T CA 1.068 63.226 62.100 0.096 0.000 1.139 5 T CB 0.248 69.215 68.868 0.166 0.000 0.883 5 T HN 0.668 nan 8.240 nan 0.000 0.468 6 T N -0.951 113.560 114.554 -0.072 0.000 2.889 6 T HA 0.608 4.958 4.350 -0.000 0.000 0.315 6 T C -0.927 173.656 174.700 -0.196 0.000 1.291 6 T CA -0.331 61.663 62.100 -0.178 0.000 1.028 6 T CB 1.581 70.323 68.868 -0.209 0.000 1.235 6 T HN 0.470 nan 8.240 nan 0.000 0.491 7 G N 2.270 110.980 108.800 -0.149 0.000 2.470 7 G HA2 0.723 4.683 3.960 -0.000 0.000 0.320 7 G HA3 0.723 4.683 3.960 -0.000 0.000 0.320 7 G C -1.109 173.677 174.900 -0.190 0.000 1.245 7 G CA -0.734 44.306 45.100 -0.099 0.000 0.935 7 G HN 0.878 nan 8.290 nan 0.000 0.476 8 I N 1.463 121.910 120.570 -0.204 0.000 2.647 8 I HA 0.465 4.635 4.170 -0.000 0.000 0.295 8 I C 0.132 175.951 176.117 -0.496 0.000 1.078 8 I CA -0.832 60.198 61.300 -0.449 0.000 1.048 8 I CB 2.887 40.412 38.000 -0.791 0.000 1.239 8 I HN 0.610 nan 8.210 nan 0.000 0.421 9 T N 1.404 115.596 114.554 -0.603 0.000 2.912 9 T HA 0.781 5.131 4.350 -0.000 0.000 0.288 9 T C -0.553 173.795 174.700 -0.587 0.000 1.030 9 T CA -0.733 60.867 62.100 -0.834 0.000 1.020 9 T CB 2.088 69.955 68.868 -1.669 0.000 1.056 9 T HN 0.659 nan 8.240 nan 0.000 0.480 10 S N 0.728 116.206 115.700 -0.371 0.000 2.578 10 S HA 0.564 5.034 4.470 -0.000 0.000 0.272 10 S C -0.607 174.067 174.600 0.123 0.000 1.145 10 S CA -0.487 57.679 58.200 -0.057 0.000 0.835 10 S CB 1.432 64.606 63.200 -0.043 0.000 1.104 10 S HN 1.272 nan 8.310 nan 0.000 0.458 11 S N 0.904 116.728 115.700 0.207 0.000 2.614 11 S HA 0.441 4.911 4.470 -0.000 0.000 0.265 11 S C 0.363 175.038 174.600 0.124 0.000 1.303 11 S CA 0.358 58.636 58.200 0.130 0.000 1.000 11 S CB 0.061 63.349 63.200 0.147 0.000 0.935 11 S HN 1.062 nan 8.310 nan 0.000 0.551 12 H N 2.101 121.275 119.070 0.172 0.000 2.985 12 H HA 0.300 4.856 4.556 -0.000 0.000 0.246 12 H C 0.223 175.658 175.328 0.178 0.000 1.181 12 H CA -0.623 55.516 56.048 0.151 0.000 0.972 12 H CB -0.809 29.069 29.762 0.194 0.000 2.016 12 H HN 0.635 nan 8.280 nan 0.000 0.672 13 I N -0.766 119.972 120.570 0.279 0.000 2.872 13 I HA 0.117 4.286 4.170 -0.000 0.000 0.291 13 I C -1.713 174.388 176.117 -0.027 0.000 1.216 13 I CA -1.802 59.584 61.300 0.144 0.000 1.424 13 I CB 0.585 38.623 38.000 0.064 0.000 1.351 13 I HN -0.185 nan 8.210 nan 0.000 0.592 14 P HA -0.161 nan 4.420 nan 0.000 0.216 14 P C 1.495 178.661 177.300 -0.223 0.000 1.150 14 P CA 1.864 64.744 63.100 -0.366 0.000 0.837 14 P CB 0.025 31.401 31.700 -0.540 0.000 0.786 15 A N -0.700 122.043 122.820 -0.129 0.000 2.032 15 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 15 A C 2.136 179.499 177.584 -0.369 0.000 1.165 15 A CA 1.448 53.428 52.037 -0.095 0.000 0.645 15 A CB -1.658 17.469 19.000 0.212 0.000 0.807 15 A HN 0.169 nan 8.150 nan 0.000 0.453 16 L N -1.267 119.736 121.223 -0.367 0.000 2.131 16 L HA -0.016 4.324 4.340 -0.000 0.000 0.206 16 L C 2.782 179.475 176.870 -0.294 0.000 1.087 16 L CA 0.915 55.456 54.840 -0.498 0.000 0.767 16 L CB -0.581 41.253 42.059 -0.375 0.000 0.917 16 L HN 0.449 nan 8.230 nan 0.000 0.441 17 G N -0.520 108.153 108.800 -0.212 0.000 2.422 17 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 17 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 17 G C 1.743 176.523 174.900 -0.201 0.000 1.140 17 G CA 0.734 45.748 45.100 -0.144 0.000 0.775 17 G HN 0.434 nan 8.290 nan 0.000 0.545 18 A N 1.106 123.755 122.820 -0.284 0.000 1.929 18 A HA 0.393 4.712 4.320 -0.000 0.000 0.216 18 A C 2.781 180.190 177.584 -0.291 0.000 1.176 18 A CA 1.879 53.728 52.037 -0.313 0.000 0.628 18 A CB -0.651 18.131 19.000 -0.364 0.000 0.816 18 A HN 0.656 nan 8.150 nan 0.000 0.444 19 A N 0.154 122.728 122.820 -0.411 0.000 1.908 19 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 19 A C 2.119 179.502 177.584 -0.334 0.000 1.181 19 A CA 1.592 53.342 52.037 -0.478 0.000 0.627 19 A CB -0.602 17.775 19.000 -1.038 0.000 0.818 19 A HN 0.491 nan 8.150 nan 0.000 0.445 20 I N -0.912 119.496 120.570 -0.271 0.000 2.142 20 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 20 I C 2.869 178.891 176.117 -0.160 0.000 1.078 20 I CA 1.632 62.805 61.300 -0.211 0.000 1.343 20 I CB -0.466 37.485 38.000 -0.082 0.000 1.046 20 I HN 0.439 nan 8.210 nan 0.000 0.405 21 Q N 0.070 119.784 119.800 -0.144 0.000 2.096 21 Q HA -0.256 4.084 4.340 -0.000 0.000 0.208 21 Q C 1.935 177.867 176.000 -0.113 0.000 0.993 21 Q CA 2.473 58.204 55.803 -0.120 0.000 0.862 21 Q CB -0.238 28.413 28.738 -0.144 0.000 0.915 21 Q HN 0.621 nan 8.270 nan 0.000 0.416 22 T N -3.430 111.046 114.554 -0.130 0.000 3.219 22 T HA 0.259 4.609 4.350 -0.000 0.000 0.249 22 T C 1.037 175.685 174.700 -0.086 0.000 1.099 22 T CA 0.374 62.416 62.100 -0.096 0.000 0.988 22 T CB 0.182 68.996 68.868 -0.090 0.000 0.999 22 T HN 0.462 nan 8.240 nan 0.000 0.550 23 G N 1.945 110.678 108.800 -0.111 0.000 2.283 23 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.280 23 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.280 23 G C 0.648 175.489 174.900 -0.099 0.000 1.029 23 G CA 0.733 45.766 45.100 -0.111 0.000 0.840 23 G HN 1.016 nan 8.290 nan 0.000 0.505 24 T N -2.719 111.774 114.554 -0.102 0.000 3.085 24 T HA 0.386 4.736 4.350 -0.000 0.000 0.264 24 T C 2.230 176.917 174.700 -0.021 0.000 1.019 24 T CA 1.100 63.193 62.100 -0.013 0.000 0.910 24 T CB 0.361 69.282 68.868 0.088 0.000 1.059 24 T HN 1.099 nan 8.240 nan 0.000 0.542 25 S N 2.505 118.029 115.700 -0.293 0.000 2.493 25 S HA -0.156 4.314 4.470 -0.000 0.000 0.243 25 S C 1.281 175.674 174.600 -0.346 0.000 0.991 25 S CA 1.116 58.916 58.200 -0.667 0.000 0.957 25 S CB -0.606 61.689 63.200 -1.509 0.000 0.756 25 S HN 0.724 nan 8.310 nan 0.000 0.521 26 D N 1.058 121.377 120.400 -0.135 0.000 2.402 26 D HA 0.081 4.721 4.640 -0.000 0.000 0.216 26 D C 0.464 176.804 176.300 0.066 0.000 1.128 26 D CA -0.551 53.434 54.000 -0.024 0.000 0.833 26 D CB -1.095 39.674 40.800 -0.052 0.000 0.971 26 D HN 0.788 nan 8.370 nan 0.000 0.503 27 N N 0.279 119.056 118.700 0.128 0.000 2.322 27 N HA -0.033 4.707 4.740 -0.000 0.000 0.270 27 N C 0.106 175.700 175.510 0.140 0.000 1.286 27 N CA -0.581 52.546 53.050 0.130 0.000 0.948 27 N CB 0.832 39.409 38.487 0.149 0.000 1.164 27 N HN -0.359 nan 8.380 nan 0.000 0.551 28 D N -0.785 119.681 120.400 0.110 0.000 2.149 28 D HA -0.181 4.458 4.640 -0.000 0.000 0.198 28 D C 1.455 177.810 176.300 0.092 0.000 0.990 28 D CA 1.415 55.471 54.000 0.094 0.000 0.839 28 D CB -0.395 40.449 40.800 0.073 0.000 0.948 28 D HN 0.563 nan 8.370 nan 0.000 0.460 29 Y N -0.808 119.448 120.300 -0.075 0.000 2.176 29 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 29 Y C 2.034 177.795 175.900 -0.231 0.000 1.122 29 Y CA 1.387 59.345 58.100 -0.237 0.000 1.128 29 Y CB -0.444 37.738 38.460 -0.464 0.000 1.005 29 Y HN -0.049 nan 8.280 nan 0.000 0.509 30 W N -0.222 121.264 121.300 0.311 0.000 2.576 30 W HA 0.109 4.769 4.660 -0.000 0.000 0.270 30 W C 2.553 179.229 176.519 0.262 0.000 1.255 30 W CA 0.676 58.198 57.345 0.294 0.000 1.314 30 W CB -0.634 29.045 29.460 0.366 0.000 1.101 30 W HN 0.167 nan 8.180 nan 0.000 0.595 31 G N 1.856 110.871 108.800 0.359 0.000 2.529 31 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 31 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 31 G C -0.784 174.250 174.900 0.224 0.000 1.177 31 G CA 1.368 46.620 45.100 0.252 0.000 0.773 31 G HN 0.137 nan 8.290 nan 0.000 0.573 32 P HA -0.019 nan 4.420 nan 0.000 0.218 32 P C 2.041 179.400 177.300 0.098 0.000 1.148 32 P CA 0.707 63.884 63.100 0.128 0.000 0.822 32 P CB -0.072 31.719 31.700 0.153 0.000 0.784 33 V N -1.505 118.430 119.914 0.035 0.000 2.307 33 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 33 V C 2.106 178.237 176.094 0.062 0.000 1.045 33 V CA 1.707 64.037 62.300 0.050 0.000 1.024 33 V CB -1.354 30.509 31.823 0.066 0.000 0.651 33 V HN -0.025 nan 8.190 nan 0.000 0.449 34 F N 0.203 120.210 119.950 0.095 0.000 2.234 34 F HA -0.060 4.466 4.527 -0.000 0.000 0.299 34 F C 2.412 178.216 175.800 0.007 0.000 1.087 34 F CA 1.381 59.408 58.000 0.045 0.000 1.340 34 F CB -0.329 38.684 39.000 0.021 0.000 1.031 34 F HN -0.008 nan 8.300 nan 0.000 0.500 35 K N 0.544 121.024 120.400 0.134 0.000 2.097 35 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 35 K C 2.310 178.808 176.600 -0.170 0.000 1.049 35 K CA 1.270 57.568 56.287 0.019 0.000 0.933 35 K CB -0.764 31.759 32.500 0.038 0.000 0.717 35 K HN 0.371 nan 8.250 nan 0.000 0.442 36 G N -0.705 107.810 108.800 -0.475 0.000 2.509 36 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 36 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 36 G C 1.094 175.524 174.900 -0.784 0.000 1.124 36 G CA 0.432 44.771 45.100 -1.267 0.000 0.776 36 G HN 0.298 nan 8.290 nan 0.000 0.547 37 Y N -0.644 119.386 120.300 -0.449 0.000 2.510 37 Y HA 0.100 4.650 4.550 -0.000 0.000 0.273 37 Y C 2.773 178.572 175.900 -0.169 0.000 1.119 37 Y CA 0.564 58.521 58.100 -0.238 0.000 1.286 37 Y CB 0.184 38.521 38.460 -0.204 0.000 1.061 37 Y HN 0.147 nan 8.280 nan 0.000 0.542 38 Q N 1.178 120.966 119.800 -0.019 0.000 2.096 38 Q HA -0.188 4.151 4.340 -0.000 0.000 0.208 38 Q C -0.860 175.085 176.000 -0.092 0.000 0.993 38 Q CA 2.342 58.133 55.803 -0.021 0.000 0.862 38 Q CB -1.417 27.307 28.738 -0.023 0.000 0.915 38 Q HN 0.224 nan 8.270 nan 0.000 0.416 39 P HA -0.119 nan 4.420 nan 0.000 0.218 39 P C 0.912 178.054 177.300 -0.264 0.000 1.148 39 P CA 1.269 64.144 63.100 -0.375 0.000 0.822 39 P CB -0.104 31.066 31.700 -0.883 0.000 0.784 40 I N -1.150 119.269 120.570 -0.251 0.000 2.286 40 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 40 I C 2.535 178.717 176.117 0.109 0.000 1.104 40 I CA 1.284 62.541 61.300 -0.072 0.000 1.397 40 I CB -0.406 37.525 38.000 -0.115 0.000 1.072 40 I HN -0.159 nan 8.210 nan 0.000 0.417 41 R N 0.848 121.393 120.500 0.074 0.000 2.083 41 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 41 R C 1.934 178.315 176.300 0.136 0.000 1.137 41 R CA 1.759 57.933 56.100 0.123 0.000 0.951 41 R CB -0.236 30.131 30.300 0.112 0.000 0.851 41 R HN 0.321 nan 8.270 nan 0.000 0.434 42 D N -1.050 119.407 120.400 0.094 0.000 2.224 42 D HA -0.170 4.470 4.640 -0.000 0.000 0.205 42 D C 1.454 177.823 176.300 0.114 0.000 0.965 42 D CA 0.753 54.803 54.000 0.082 0.000 0.852 42 D CB -0.126 40.699 40.800 0.041 0.000 0.947 42 D HN 0.309 nan 8.370 nan 0.000 0.494 43 W N 1.364 122.645 121.300 -0.032 0.000 2.408 43 W HA -0.018 4.642 4.660 -0.000 0.000 0.311 43 W C 2.123 178.674 176.519 0.052 0.000 1.190 43 W CA 0.575 57.913 57.345 -0.012 0.000 1.321 43 W CB -0.521 28.906 29.460 -0.056 0.000 1.143 43 W HN -0.154 nan 8.180 nan 0.000 0.501 44 I N 1.899 122.602 120.570 0.223 0.000 2.454 44 I HA -0.325 3.845 4.170 -0.000 0.000 0.254 44 I C 2.572 178.688 176.117 -0.001 0.000 1.156 44 I CA 2.162 63.508 61.300 0.078 0.000 1.433 44 I CB -0.477 37.765 38.000 0.403 0.000 1.082 44 I HN 0.130 nan 8.210 nan 0.000 0.432 45 K N 0.383 120.809 120.400 0.044 0.000 2.155 45 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 45 K C 0.794 177.358 176.600 -0.059 0.000 1.052 45 K CA 0.376 56.682 56.287 0.032 0.000 0.948 45 K CB -0.401 32.137 32.500 0.064 0.000 0.728 45 K HN 0.333 nan 8.250 nan 0.000 0.448 46 Q N 2.961 122.681 119.800 -0.134 0.000 2.310 46 Q HA 0.018 4.357 4.340 -0.000 0.000 0.315 46 Q C -2.169 173.736 176.000 -0.157 0.000 1.081 46 Q CA -1.531 54.178 55.803 -0.155 0.000 0.981 46 Q CB 0.197 28.798 28.738 -0.228 0.000 1.184 46 Q HN 0.254 nan 8.270 nan 0.000 0.389 47 P HA -0.113 nan 4.420 nan 0.000 0.261 47 P C 0.522 177.766 177.300 -0.093 0.000 1.183 47 P CA 1.142 64.195 63.100 -0.078 0.000 0.761 47 P CB 0.458 32.128 31.700 -0.050 0.000 0.785 48 G N 3.540 112.292 108.800 -0.080 0.000 2.175 48 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 48 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 48 G C 0.953 175.791 174.900 -0.102 0.000 0.982 48 G CA 0.041 45.103 45.100 -0.065 0.000 0.641 48 G HN 0.488 nan 8.290 nan 0.000 0.527 49 N N -0.749 117.827 118.700 -0.207 0.000 2.348 49 N HA 0.272 5.012 4.740 -0.000 0.000 0.183 49 N C 0.897 176.296 175.510 -0.185 0.000 1.094 49 N CA 0.456 53.276 53.050 -0.382 0.000 0.885 49 N CB 0.067 38.001 38.487 -0.921 0.000 1.065 49 N HN 0.547 nan 8.380 nan 0.000 0.472 50 M N 3.285 122.821 119.600 -0.106 0.000 2.188 50 M HA 0.263 4.743 4.480 -0.000 0.000 0.354 50 M C -2.467 173.792 176.300 -0.068 0.000 1.342 50 M CA -1.818 53.465 55.300 -0.028 0.000 1.117 50 M CB 0.731 33.318 32.600 -0.021 0.000 1.670 50 M HN -0.090 nan 8.290 nan 0.000 0.466 51 P HA 0.194 nan 4.420 nan 0.000 0.279 51 P C -0.844 176.382 177.300 -0.124 0.000 1.252 51 P CA -0.142 62.811 63.100 -0.245 0.000 0.811 51 P CB 0.906 32.210 31.700 -0.660 0.000 1.035 52 D N -0.247 120.107 120.400 -0.076 0.000 2.201 52 D HA 0.053 4.693 4.640 -0.000 0.000 0.209 52 D C 0.344 176.620 176.300 -0.040 0.000 0.961 52 D CA 1.236 55.216 54.000 -0.033 0.000 0.861 52 D CB 0.384 41.190 40.800 0.010 0.000 0.997 52 D HN 0.120 nan 8.370 nan 0.000 0.486 53 V N 1.165 121.029 119.914 -0.083 0.000 2.789 53 V HA 0.348 4.468 4.120 -0.000 0.000 0.311 53 V C -0.280 175.712 176.094 -0.169 0.000 1.073 53 V CA -0.848 61.387 62.300 -0.107 0.000 0.921 53 V CB 3.010 34.739 31.823 -0.156 0.000 1.009 53 V HN -0.258 nan 8.190 nan 0.000 0.426 54 V N 5.116 124.889 119.914 -0.235 0.000 2.409 54 V HA 0.495 4.615 4.120 -0.000 0.000 0.291 54 V C -0.299 175.608 176.094 -0.311 0.000 1.020 54 V CA -0.369 61.692 62.300 -0.398 0.000 0.848 54 V CB 1.832 33.179 31.823 -0.795 0.000 0.990 54 V HN 0.718 nan 8.190 nan 0.000 0.430 55 I N 6.016 126.449 120.570 -0.228 0.000 2.287 55 I HA 0.308 4.477 4.170 -0.000 0.000 0.290 55 I C -0.179 175.877 176.117 -0.102 0.000 1.069 55 I CA -0.046 61.181 61.300 -0.123 0.000 1.237 55 I CB 0.879 38.821 38.000 -0.096 0.000 1.418 55 I HN 0.414 nan 8.210 nan 0.000 0.481 56 L N 7.884 129.067 121.223 -0.067 0.000 2.268 56 L HA 0.366 4.706 4.340 -0.000 0.000 0.289 56 L C -0.389 176.635 176.870 0.256 0.000 1.064 56 L CA -0.464 54.407 54.840 0.053 0.000 0.824 56 L CB 0.840 42.869 42.059 -0.050 0.000 1.202 56 L HN 0.276 nan 8.230 nan 0.000 0.433 57 V N 6.383 126.450 119.914 0.255 0.000 2.406 57 V HA 0.350 4.470 4.120 -0.000 0.000 0.272 57 V C -0.426 175.924 176.094 0.428 0.000 1.043 57 V CA -0.211 62.260 62.300 0.286 0.000 0.915 57 V CB 0.509 32.402 31.823 0.117 0.000 0.988 57 V HN 0.709 nan 8.190 nan 0.000 0.466 58 Y N 3.501 123.930 120.300 0.215 0.000 2.689 58 Y HA 0.652 5.202 4.550 -0.000 0.000 0.333 58 Y C -0.836 175.143 175.900 0.131 0.000 1.208 58 Y CA -1.556 56.681 58.100 0.228 0.000 1.055 58 Y CB 1.551 40.099 38.460 0.146 0.000 1.304 58 Y HN 0.551 nan 8.280 nan 0.000 0.455 59 N N 0.898 119.557 118.700 -0.070 0.000 2.400 59 N HA 0.218 4.958 4.740 -0.000 0.000 0.288 59 N C -1.598 173.585 175.510 -0.545 0.000 1.024 59 N CA -0.469 52.383 53.050 -0.330 0.000 0.894 59 N CB 2.027 40.407 38.487 -0.179 0.000 1.173 59 N HN 0.908 nan 8.380 nan 0.000 0.487 60 D N 0.248 120.399 120.400 -0.415 0.000 2.425 60 D HA 0.029 4.669 4.640 -0.000 0.000 0.247 60 D C -0.588 175.572 176.300 -0.232 0.000 1.147 60 D CA 0.060 53.963 54.000 -0.162 0.000 0.879 60 D CB 0.362 41.205 40.800 0.073 0.000 1.179 60 D HN 0.508 nan 8.370 nan 0.000 0.456 61 H N 3.423 122.525 119.070 0.054 0.000 2.557 61 H HA 0.472 5.027 4.556 -0.000 0.000 0.236 61 H C 0.486 175.879 175.328 0.108 0.000 1.676 61 H CA 0.155 56.260 56.048 0.096 0.000 1.197 61 H CB -0.044 29.800 29.762 0.136 0.000 1.604 61 H HN 0.583 nan 8.280 nan 0.000 0.509 62 A N 0.233 123.145 122.820 0.153 0.000 2.667 62 A HA -0.257 4.063 4.320 -0.000 0.000 0.298 62 A C 1.115 178.768 177.584 0.116 0.000 1.483 62 A CA 1.111 53.227 52.037 0.133 0.000 0.738 62 A CB -1.988 17.087 19.000 0.126 0.000 1.067 62 A HN 0.571 nan 8.150 nan 0.000 0.451 63 S N -1.128 114.624 115.700 0.087 0.000 3.066 63 S HA 0.475 4.945 4.470 -0.000 0.000 0.235 63 S C 2.149 176.721 174.600 -0.047 0.000 0.995 63 S CA 0.869 59.098 58.200 0.049 0.000 0.835 63 S CB -0.132 63.115 63.200 0.078 0.000 0.814 63 S HN 1.674 nan 8.310 nan 0.000 0.594 64 A N 0.612 123.320 122.820 -0.187 0.000 2.021 64 A HA 0.394 4.714 4.320 -0.000 0.000 0.216 64 A C -0.068 177.179 177.584 -0.562 0.000 1.163 64 A CA 0.710 52.479 52.037 -0.447 0.000 0.676 64 A CB -0.195 18.364 19.000 -0.735 0.000 0.818 64 A HN 0.378 nan 8.150 nan 0.000 0.453 65 F N 0.714 120.669 119.950 0.008 0.000 2.493 65 F HA 0.447 4.973 4.527 -0.000 0.000 0.329 65 F C 0.095 175.897 175.800 0.003 0.000 1.126 65 F CA -2.025 55.971 58.000 -0.006 0.000 0.937 65 F CB 1.407 40.386 39.000 -0.036 0.000 1.146 65 F HN 0.228 nan 8.300 nan 0.000 0.442 66 D N 1.610 122.117 120.400 0.177 0.000 2.509 66 D HA 0.208 4.848 4.640 -0.000 0.000 0.275 66 D C 1.053 177.408 176.300 0.092 0.000 1.189 66 D CA -0.306 53.758 54.000 0.108 0.000 1.098 66 D CB 0.411 41.255 40.800 0.073 0.000 1.177 66 D HN 0.244 nan 8.370 nan 0.000 0.599 67 M N -0.213 119.423 119.600 0.060 0.000 2.618 67 M HA 0.089 4.569 4.480 -0.000 0.000 0.240 67 M C 0.690 177.009 176.300 0.032 0.000 1.123 67 M CA 0.383 55.707 55.300 0.041 0.000 1.060 67 M CB -0.935 31.684 32.600 0.032 0.000 1.535 67 M HN 0.319 nan 8.290 nan 0.000 0.507 68 N N 0.536 119.261 118.700 0.043 0.000 2.415 68 N HA 0.202 4.942 4.740 -0.000 0.000 0.176 68 N C 0.211 175.738 175.510 0.028 0.000 1.042 68 N CA 0.572 53.642 53.050 0.033 0.000 0.902 68 N CB 1.172 39.682 38.487 0.039 0.000 0.986 68 N HN 0.320 nan 8.380 nan 0.000 0.447 69 I N 1.068 121.663 120.570 0.041 0.000 2.548 69 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 69 I C -1.132 174.943 176.117 -0.070 0.000 1.103 69 I CA -0.402 60.902 61.300 0.007 0.000 1.049 69 I CB 2.238 40.282 38.000 0.072 0.000 1.232 69 I HN -0.265 nan 8.210 nan 0.000 0.429 70 I N 7.375 127.848 120.570 -0.162 0.000 2.563 70 I HA 0.330 4.500 4.170 -0.000 0.000 0.276 70 I C -2.393 173.520 176.117 -0.340 0.000 1.074 70 I CA -1.442 59.700 61.300 -0.263 0.000 1.124 70 I CB 1.243 39.150 38.000 -0.156 0.000 1.225 70 I HN 0.306 nan 8.210 nan 0.000 0.482 71 P HA 0.361 nan 4.420 nan 0.000 0.290 71 P C 0.571 177.633 177.300 -0.395 0.000 1.276 71 P CA -0.354 62.486 63.100 -0.433 0.000 0.808 71 P CB 1.705 33.101 31.700 -0.507 0.000 0.966 72 T N 1.259 115.611 114.554 -0.336 0.000 2.701 72 T HA 0.032 4.382 4.350 -0.000 0.000 0.263 72 T C 0.253 174.667 174.700 -0.478 0.000 1.040 72 T CA 1.380 63.198 62.100 -0.469 0.000 1.147 72 T CB -0.421 68.107 68.868 -0.567 0.000 0.865 72 T HN 0.381 nan 8.240 nan 0.000 0.426 73 F N -0.015 119.870 119.950 -0.109 0.000 2.547 73 F HA 0.656 5.183 4.527 -0.000 0.000 0.316 73 F C -0.107 175.530 175.800 -0.271 0.000 1.121 73 F CA -1.357 56.577 58.000 -0.111 0.000 0.911 73 F CB 1.813 40.844 39.000 0.051 0.000 1.179 73 F HN 0.038 nan 8.300 nan 0.000 0.443 74 A N 3.669 126.341 122.820 -0.247 0.000 2.515 74 A HA 0.887 5.207 4.320 -0.000 0.000 0.296 74 A C -1.852 175.316 177.584 -0.694 0.000 1.094 74 A CA -0.762 51.074 52.037 -0.336 0.000 0.718 74 A CB 2.031 20.947 19.000 -0.141 0.000 1.307 74 A HN 0.819 nan 8.150 nan 0.000 0.408 75 I N 0.822 121.090 120.570 -0.503 0.000 2.569 75 I HA 0.599 4.769 4.170 -0.000 0.000 0.290 75 I C 0.241 176.208 176.117 -0.250 0.000 1.088 75 I CA -0.576 60.417 61.300 -0.512 0.000 1.047 75 I CB 1.860 39.583 38.000 -0.463 0.000 1.237 75 I HN 0.804 nan 8.210 nan 0.000 0.421 76 G N 5.740 114.441 108.800 -0.164 0.000 2.356 76 G HA2 0.319 4.279 3.960 -0.000 0.000 0.300 76 G HA3 0.319 4.279 3.960 -0.000 0.000 0.300 76 G C 0.123 175.102 174.900 0.132 0.000 1.107 76 G CA -0.342 44.767 45.100 0.015 0.000 0.960 76 G HN 0.829 nan 8.290 nan 0.000 0.418 77 C N 2.869 122.172 119.300 0.005 0.000 2.884 77 C HA 0.559 5.019 4.460 -0.000 0.000 0.287 77 C C 1.758 176.770 174.990 0.037 0.000 1.310 77 C CA -0.301 58.639 59.018 -0.130 0.000 1.725 77 C CB -1.575 25.668 27.740 -0.828 0.000 2.060 77 C HN 0.875 nan 8.230 nan 0.000 0.618 78 A N 0.726 123.591 122.820 0.076 0.000 2.296 78 A HA 0.347 4.667 4.320 -0.000 0.000 0.264 78 A C 1.216 178.618 177.584 -0.304 0.000 1.097 78 A CA -0.050 51.859 52.037 -0.215 0.000 0.811 78 A CB 0.352 19.023 19.000 -0.547 0.000 1.072 78 A HN 0.501 nan 8.150 nan 0.000 0.495 79 E N -0.673 119.363 120.200 -0.274 0.000 2.051 79 E HA 0.000 4.350 4.350 -0.000 0.000 0.189 79 E C -0.043 176.391 176.600 -0.276 0.000 0.979 79 E CA 1.374 57.665 56.400 -0.181 0.000 0.803 79 E CB 0.195 29.831 29.700 -0.107 0.000 0.761 79 E HN 0.679 nan 8.360 nan 0.000 0.451 80 T N -0.644 113.639 114.554 -0.451 0.000 2.900 80 T HA 0.507 4.857 4.350 -0.000 0.000 0.295 80 T C -1.288 173.030 174.700 -0.636 0.000 1.044 80 T CA -0.588 61.296 62.100 -0.359 0.000 0.995 80 T CB 1.131 69.913 68.868 -0.143 0.000 1.072 80 T HN -0.019 nan 8.240 nan 0.000 0.473 81 F N 2.001 121.971 119.950 0.034 0.000 2.536 81 F HA 0.451 4.978 4.527 -0.000 0.000 0.322 81 F C 0.429 176.252 175.800 0.038 0.000 1.144 81 F CA -1.224 56.790 58.000 0.023 0.000 0.924 81 F CB 1.597 40.604 39.000 0.011 0.000 1.181 81 F HN 0.067 nan 8.300 nan 0.000 0.438 82 K N 3.245 123.749 120.400 0.174 0.000 2.174 82 K HA 0.403 4.723 4.320 -0.000 0.000 0.275 82 K C -2.745 173.929 176.600 0.123 0.000 1.015 82 K CA -1.868 54.494 56.287 0.126 0.000 0.933 82 K CB 1.098 33.643 32.500 0.076 0.000 1.025 82 K HN 0.180 nan 8.250 nan 0.000 0.463 83 P HA -0.008 nan 4.420 nan 0.000 0.267 83 P C -0.686 176.665 177.300 0.084 0.000 1.205 83 P CA 0.076 63.237 63.100 0.101 0.000 0.765 83 P CB 0.568 32.338 31.700 0.117 0.000 0.828 84 A N 2.968 125.833 122.820 0.075 0.000 2.366 84 A HA 0.223 4.543 4.320 -0.000 0.000 0.249 84 A C 0.251 177.892 177.584 0.094 0.000 1.084 84 A CA -0.061 52.020 52.037 0.073 0.000 0.794 84 A CB -0.044 18.995 19.000 0.064 0.000 1.034 84 A HN 0.477 nan 8.150 nan 0.000 0.491 85 D N 0.505 120.956 120.400 0.085 0.000 2.359 85 D HA 0.252 4.892 4.640 -0.000 0.000 0.230 85 D C 0.096 176.459 176.300 0.104 0.000 1.118 85 D CA -0.085 53.974 54.000 0.099 0.000 0.844 85 D CB 0.647 41.490 40.800 0.071 0.000 1.059 85 D HN 0.534 nan 8.370 nan 0.000 0.493 86 E N 2.021 122.314 120.200 0.155 0.000 2.451 86 E HA 0.336 4.686 4.350 -0.000 0.000 0.194 86 E C 1.006 177.647 176.600 0.068 0.000 1.027 86 E CA -0.127 56.362 56.400 0.148 0.000 0.914 86 E CB 0.829 30.668 29.700 0.231 0.000 1.054 86 E HN 0.709 nan 8.360 nan 0.000 0.461 87 G N 0.732 109.535 108.800 0.004 0.000 2.545 87 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.195 87 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.195 87 G C 0.205 174.936 174.900 -0.282 0.000 1.009 87 G CA -0.529 44.447 45.100 -0.207 0.000 0.703 87 G HN 0.288 nan 8.290 nan 0.000 0.479 88 W N 1.714 123.023 121.300 0.016 0.000 3.132 88 W HA 0.600 5.259 4.660 -0.000 0.000 0.364 88 W C 1.255 177.782 176.519 0.013 0.000 1.129 88 W CA 0.267 57.618 57.345 0.011 0.000 1.815 88 W CB 0.564 30.028 29.460 0.006 0.000 1.099 88 W HN 1.209 nan 8.180 nan 0.000 0.605 89 G N 0.825 109.747 108.800 0.204 0.000 2.662 89 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 89 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 89 G C -2.889 172.095 174.900 0.140 0.000 1.271 89 G CA -1.634 43.549 45.100 0.138 0.000 0.816 89 G HN -0.234 nan 8.290 nan 0.000 0.608 90 P HA 0.193 nan 4.420 nan 0.000 0.265 90 P C 0.371 177.724 177.300 0.088 0.000 1.193 90 P CA -0.102 63.053 63.100 0.091 0.000 0.765 90 P CB 0.447 32.188 31.700 0.070 0.000 0.823 91 R N 4.956 125.511 120.500 0.092 0.000 2.538 91 R HA 0.037 4.377 4.340 -0.000 0.000 0.282 91 R C -1.716 174.624 176.300 0.066 0.000 1.009 91 R CA -0.943 55.201 56.100 0.073 0.000 1.063 91 R CB -0.076 30.274 30.300 0.085 0.000 0.945 91 R HN 0.394 nan 8.270 nan 0.000 0.414 92 P HA 0.030 nan 4.420 nan 0.000 0.226 92 P C -0.476 176.837 177.300 0.022 0.000 1.783 92 P CA 0.098 63.212 63.100 0.023 0.000 0.980 92 P CB -0.078 31.623 31.700 0.002 0.000 1.967 93 V N -1.314 118.635 119.914 0.059 0.000 3.102 93 V HA 0.757 4.877 4.120 -0.000 0.000 0.312 93 V C -2.838 173.264 176.094 0.013 0.000 1.135 93 V CA -3.191 59.144 62.300 0.059 0.000 1.022 93 V CB 1.335 33.345 31.823 0.311 0.000 1.056 93 V HN -0.106 nan 8.190 nan 0.000 0.436 94 P HA 0.278 nan 4.420 nan 0.000 0.272 94 P C -0.786 176.589 177.300 0.124 0.000 1.223 94 P CA -0.009 62.966 63.100 -0.208 0.000 0.784 94 P CB 0.203 31.521 31.700 -0.637 0.000 0.923 95 D N 0.175 120.640 120.400 0.109 0.000 2.423 95 D HA 0.049 4.689 4.640 -0.000 0.000 0.238 95 D C -0.130 176.384 176.300 0.356 0.000 1.142 95 D CA 0.212 54.332 54.000 0.201 0.000 0.884 95 D CB 0.354 41.218 40.800 0.107 0.000 1.199 95 D HN -0.043 nan 8.370 nan 0.000 0.438 96 V N 3.733 123.867 119.914 0.367 0.000 2.432 96 V HA 0.102 4.222 4.120 -0.000 0.000 0.271 96 V C 0.549 176.842 176.094 0.332 0.000 1.046 96 V CA -0.444 62.078 62.300 0.369 0.000 0.945 96 V CB 0.941 32.890 31.823 0.209 0.000 0.992 96 V HN 0.247 nan 8.190 nan 0.000 0.471 97 K N 4.117 124.679 120.400 0.270 0.000 2.234 97 K HA 0.507 4.827 4.320 -0.000 0.000 0.277 97 K C 0.457 177.179 176.600 0.205 0.000 1.038 97 K CA -0.021 56.373 56.287 0.178 0.000 0.888 97 K CB 1.772 34.340 32.500 0.115 0.000 1.091 97 K HN 0.818 nan 8.250 nan 0.000 0.467 98 G N 0.557 109.502 108.800 0.242 0.000 2.531 98 G HA2 0.151 4.111 3.960 -0.000 0.000 0.281 98 G HA3 0.151 4.111 3.960 -0.000 0.000 0.281 98 G C -0.984 174.034 174.900 0.198 0.000 1.382 98 G CA -0.236 45.050 45.100 0.309 0.000 1.045 98 G HN 0.714 nan 8.290 nan 0.000 0.533 99 H N -0.269 118.864 119.070 0.105 0.000 2.761 99 H HA 0.364 4.920 4.556 -0.000 0.000 0.263 99 H C -1.860 173.521 175.328 0.089 0.000 1.292 99 H CA -1.503 54.581 56.048 0.060 0.000 1.540 99 H CB 2.071 31.829 29.762 -0.007 0.000 1.569 99 H HN 0.157 nan 8.280 nan 0.000 0.510 100 P HA -0.192 nan 4.420 nan 0.000 0.216 100 P C 1.037 178.610 177.300 0.456 0.000 1.153 100 P CA 1.183 64.483 63.100 0.332 0.000 0.858 100 P CB 0.475 32.343 31.700 0.279 0.000 0.789 101 D N -0.879 119.777 120.400 0.427 0.000 2.087 101 D HA -0.144 4.496 4.640 -0.000 0.000 0.192 101 D C 1.869 178.412 176.300 0.405 0.000 0.993 101 D CA 1.059 55.352 54.000 0.488 0.000 0.828 101 D CB -0.946 40.194 40.800 0.567 0.000 0.968 101 D HN 0.020 nan 8.370 nan 0.000 0.448 102 L N 0.842 122.092 121.223 0.045 0.000 2.093 102 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 102 L C 2.090 178.889 176.870 -0.117 0.000 1.085 102 L CA 1.683 56.119 54.840 -0.673 0.000 0.755 102 L CB -0.922 40.419 42.059 -1.196 0.000 0.904 102 L HN -0.025 nan 8.230 nan 0.000 0.435 103 A N -1.222 121.627 122.820 0.048 0.000 1.883 103 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 103 A C 2.139 179.784 177.584 0.101 0.000 1.186 103 A CA 1.968 54.041 52.037 0.059 0.000 0.624 103 A CB -1.395 17.640 19.000 0.058 0.000 0.822 103 A HN 0.649 nan 8.150 nan 0.000 0.444 104 W N -1.275 120.098 121.300 0.123 0.000 2.436 104 W HA -0.081 4.579 4.660 -0.000 0.000 0.284 104 W C 2.315 178.918 176.519 0.140 0.000 1.225 104 W CA 1.388 58.806 57.345 0.122 0.000 1.271 104 W CB -0.261 29.278 29.460 0.131 0.000 1.114 104 W HN 0.710 nan 8.180 nan 0.000 0.559 105 H N -0.119 119.156 119.070 0.342 0.000 2.326 105 H HA -0.159 4.397 4.556 -0.000 0.000 0.301 105 H C 2.011 177.448 175.328 0.181 0.000 1.081 105 H CA 2.591 58.807 56.048 0.280 0.000 1.334 105 H CB -0.373 29.615 29.762 0.377 0.000 1.385 105 H HN 0.049 nan 8.280 nan 0.000 0.504 106 I N 0.373 121.044 120.570 0.168 0.000 2.179 106 I HA -0.257 3.912 4.170 -0.000 0.000 0.242 106 I C 2.740 178.874 176.117 0.028 0.000 1.088 106 I CA 0.997 62.336 61.300 0.065 0.000 1.357 106 I CB -0.544 37.498 38.000 0.070 0.000 1.051 106 I HN 0.481 nan 8.210 nan 0.000 0.409 107 A N 0.370 123.219 122.820 0.048 0.000 1.883 107 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 107 A C 2.238 179.861 177.584 0.066 0.000 1.186 107 A CA 1.735 53.785 52.037 0.022 0.000 0.624 107 A CB -0.702 18.258 19.000 -0.066 0.000 0.822 107 A HN 0.489 nan 8.150 nan 0.000 0.444 108 Q N -0.227 119.638 119.800 0.108 0.000 2.124 108 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 108 Q C 2.424 178.439 176.000 0.025 0.000 0.977 108 Q CA 1.730 57.590 55.803 0.094 0.000 0.850 108 Q CB -0.214 28.588 28.738 0.108 0.000 0.901 108 Q HN 0.674 nan 8.270 nan 0.000 0.429 109 S N 1.019 116.689 115.700 -0.051 0.000 2.368 109 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 109 S C 1.966 176.584 174.600 0.029 0.000 1.029 109 S CA 0.820 58.989 58.200 -0.053 0.000 0.988 109 S CB -0.177 62.943 63.200 -0.134 0.000 0.838 109 S HN 0.268 nan 8.310 nan 0.000 0.462 110 L N 0.833 122.080 121.223 0.041 0.000 2.083 110 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 110 L C 2.175 179.172 176.870 0.211 0.000 1.083 110 L CA 1.099 56.002 54.840 0.106 0.000 0.752 110 L CB -0.593 41.487 42.059 0.035 0.000 0.899 110 L HN 0.291 nan 8.230 nan 0.000 0.433 111 I N -0.347 120.308 120.570 0.142 0.000 2.286 111 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 111 I C 2.323 178.504 176.117 0.107 0.000 1.104 111 I CA 1.147 62.526 61.300 0.133 0.000 1.397 111 I CB -0.136 37.925 38.000 0.101 0.000 1.072 111 I HN 0.189 nan 8.210 nan 0.000 0.417 112 L N 0.044 121.319 121.223 0.087 0.000 2.275 112 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 112 L C 1.396 178.312 176.870 0.076 0.000 1.119 112 L CA 0.859 55.738 54.840 0.066 0.000 0.790 112 L CB -0.399 41.688 42.059 0.048 0.000 0.919 112 L HN 0.222 nan 8.230 nan 0.000 0.443 113 D N 0.480 120.953 120.400 0.122 0.000 2.336 113 D HA -0.002 4.637 4.640 -0.000 0.000 0.228 113 D C 0.130 176.511 176.300 0.135 0.000 1.120 113 D CA 0.037 54.128 54.000 0.153 0.000 0.839 113 D CB 0.111 41.047 40.800 0.226 0.000 0.932 113 D HN 0.202 nan 8.370 nan 0.000 0.509 114 E N -0.679 119.568 120.200 0.078 0.000 2.416 114 E HA -0.241 4.109 4.350 -0.000 0.000 0.249 114 E C -0.763 175.741 176.600 -0.160 0.000 1.124 114 E CA 0.225 56.605 56.400 -0.033 0.000 0.732 114 E CB -1.632 28.012 29.700 -0.095 0.000 1.286 114 E HN 0.275 nan 8.360 nan 0.000 0.394 115 F N 0.626 120.615 119.950 0.064 0.000 2.467 115 F HA 0.210 4.737 4.527 -0.000 0.000 0.336 115 F C 0.711 176.572 175.800 0.101 0.000 1.123 115 F CA -0.972 57.093 58.000 0.108 0.000 0.964 115 F CB 1.086 40.147 39.000 0.101 0.000 1.136 115 F HN -0.160 nan 8.300 nan 0.000 0.447 116 D N 5.426 125.965 120.400 0.232 0.000 2.608 116 D HA 0.078 4.718 4.640 -0.000 0.000 0.224 116 D C 0.481 176.874 176.300 0.154 0.000 1.123 116 D CA 0.095 54.181 54.000 0.142 0.000 1.030 116 D CB 0.195 41.038 40.800 0.071 0.000 1.093 116 D HN 0.233 nan 8.370 nan 0.000 0.497 117 M N 0.525 120.219 119.600 0.157 0.000 2.232 117 M HA 0.092 4.572 4.480 -0.000 0.000 0.321 117 M C 0.662 176.971 176.300 0.015 0.000 1.101 117 M CA 0.430 55.787 55.300 0.094 0.000 1.181 117 M CB 0.580 33.211 32.600 0.052 0.000 1.432 117 M HN -0.060 nan 8.290 nan 0.000 0.457 118 T N 3.403 117.932 114.554 -0.043 0.000 2.791 118 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 118 T C 0.044 174.682 174.700 -0.104 0.000 0.999 118 T CA -0.462 61.599 62.100 -0.066 0.000 0.952 118 T CB 0.660 69.470 68.868 -0.097 0.000 0.938 118 T HN 0.404 nan 8.240 nan 0.000 0.444 119 I N 4.354 124.863 120.570 -0.102 0.000 2.342 119 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 119 I C 0.063 176.107 176.117 -0.122 0.000 1.010 119 I CA -0.480 60.706 61.300 -0.190 0.000 1.308 119 I CB 0.874 38.705 38.000 -0.282 0.000 1.400 119 I HN 0.297 nan 8.210 nan 0.000 0.488 120 M N 5.955 125.484 119.600 -0.119 0.000 2.167 120 M HA 0.295 4.775 4.480 -0.000 0.000 0.333 120 M C -0.020 176.273 176.300 -0.011 0.000 1.030 120 M CA -0.056 55.238 55.300 -0.009 0.000 0.963 120 M CB 0.732 33.370 32.600 0.063 0.000 1.589 120 M HN 0.475 nan 8.290 nan 0.000 0.431 121 N N 1.604 120.314 118.700 0.016 0.000 2.203 121 N HA 0.124 4.864 4.740 -0.000 0.000 0.207 121 N C -0.426 175.098 175.510 0.025 0.000 1.130 121 N CA -0.062 53.005 53.050 0.028 0.000 0.861 121 N CB 0.864 39.398 38.487 0.078 0.000 1.005 121 N HN 0.616 nan 8.380 nan 0.000 0.507 122 Q N 1.669 121.501 119.800 0.054 0.000 2.443 122 Q HA 0.331 4.671 4.340 -0.000 0.000 0.241 122 Q C -1.957 174.085 176.000 0.070 0.000 0.880 122 Q CA -0.593 55.231 55.803 0.035 0.000 0.974 122 Q CB 0.908 29.655 28.738 0.015 0.000 1.482 122 Q HN 0.186 nan 8.270 nan 0.000 0.448 123 M N 0.966 120.645 119.600 0.131 0.000 2.523 123 M HA 0.549 5.029 4.480 -0.000 0.000 0.287 123 M C -1.885 174.506 176.300 0.151 0.000 1.160 123 M CA -0.926 54.419 55.300 0.075 0.000 0.902 123 M CB 1.806 34.408 32.600 0.003 0.000 1.752 123 M HN 0.275 nan 8.290 nan 0.000 0.504 124 D N 2.453 122.877 120.400 0.039 0.000 2.283 124 D HA 0.576 5.216 4.640 -0.000 0.000 0.248 124 D C -0.476 175.846 176.300 0.038 0.000 1.072 124 D CA -0.154 53.885 54.000 0.065 0.000 0.929 124 D CB 2.165 42.982 40.800 0.029 0.000 1.182 124 D HN 0.611 nan 8.370 nan 0.000 0.433 125 V N -0.554 119.387 119.914 0.044 0.000 2.384 125 V HA 0.464 4.584 4.120 -0.000 0.000 0.287 125 V C -0.097 175.971 176.094 -0.042 0.000 1.020 125 V CA -1.010 61.269 62.300 -0.035 0.000 0.850 125 V CB 1.316 33.061 31.823 -0.131 0.000 0.987 125 V HN 0.441 nan 8.190 nan 0.000 0.436 126 D N 2.908 123.282 120.400 -0.044 0.000 2.478 126 D HA 0.132 4.772 4.640 -0.000 0.000 0.269 126 D C 1.488 177.693 176.300 -0.159 0.000 1.232 126 D CA 0.172 54.153 54.000 -0.031 0.000 1.059 126 D CB 0.145 40.969 40.800 0.040 0.000 1.104 126 D HN 0.754 nan 8.370 nan 0.000 0.566 127 H N -1.473 117.557 119.070 -0.067 0.000 2.496 127 H HA -0.110 4.446 4.556 -0.000 0.000 0.296 127 H C 1.621 176.825 175.328 -0.205 0.000 1.107 127 H CA 1.517 57.491 56.048 -0.123 0.000 1.263 127 H CB -0.856 28.833 29.762 -0.121 0.000 1.369 127 H HN 0.551 nan 8.280 nan 0.000 0.541 128 G N 0.363 108.733 108.800 -0.717 0.000 2.432 128 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 128 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 128 G C 1.983 176.535 174.900 -0.580 0.000 1.135 128 G CA 0.834 45.528 45.100 -0.677 0.000 0.767 128 G HN 0.597 nan 8.290 nan 0.000 0.550 129 C N 0.348 119.137 119.300 -0.851 0.000 2.524 129 C HA 0.143 4.603 4.460 -0.000 0.000 0.284 129 C C 3.343 178.102 174.990 -0.385 0.000 1.346 129 C CA 2.070 60.599 59.018 -0.815 0.000 1.739 129 C CB -0.568 26.532 27.740 -1.067 0.000 2.119 129 C HN 0.491 nan 8.230 nan 0.000 0.501 130 T N -1.477 112.912 114.554 -0.276 0.000 3.014 130 T HA -0.017 4.332 4.350 -0.000 0.000 0.263 130 T C 1.637 176.286 174.700 -0.085 0.000 1.078 130 T CA 1.509 63.504 62.100 -0.174 0.000 1.135 130 T CB -0.538 68.316 68.868 -0.023 0.000 0.895 130 T HN 0.283 nan 8.240 nan 0.000 0.480 131 V N 2.929 122.828 119.914 -0.025 0.000 2.343 131 V HA -0.025 4.095 4.120 -0.000 0.000 0.247 131 V C -0.248 175.838 176.094 -0.014 0.000 1.051 131 V CA 1.694 63.999 62.300 0.009 0.000 1.036 131 V CB -1.271 30.587 31.823 0.059 0.000 0.654 131 V HN 0.409 nan 8.190 nan 0.000 0.451 132 P HA -0.116 nan 4.420 nan 0.000 0.218 132 P C 1.873 179.208 177.300 0.058 0.000 1.149 132 P CA 1.335 64.473 63.100 0.063 0.000 0.817 132 P CB -0.039 31.790 31.700 0.214 0.000 0.785 133 L N -1.278 119.925 121.223 -0.034 0.000 2.093 133 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 133 L C 2.337 179.214 176.870 0.012 0.000 1.085 133 L CA 1.424 56.159 54.840 -0.175 0.000 0.755 133 L CB -0.954 40.542 42.059 -0.938 0.000 0.904 133 L HN -0.013 nan 8.230 nan 0.000 0.435 134 S N -0.697 115.050 115.700 0.079 0.000 2.383 134 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 134 S C 1.999 176.672 174.600 0.122 0.000 1.026 134 S CA 1.061 59.424 58.200 0.272 0.000 0.981 134 S CB -0.071 63.258 63.200 0.214 0.000 0.818 134 S HN 0.258 nan 8.310 nan 0.000 0.472 135 M N 0.580 120.139 119.600 -0.068 0.000 2.229 135 M HA 0.117 4.597 4.480 -0.000 0.000 0.264 135 M C 1.805 178.024 176.300 -0.135 0.000 1.063 135 M CA 1.323 56.447 55.300 -0.294 0.000 1.114 135 M CB -0.983 31.195 32.600 -0.703 0.000 1.387 135 M HN 0.305 nan 8.290 nan 0.000 0.420 136 I N -2.327 118.184 120.570 -0.098 0.000 3.265 136 I HA -0.098 4.072 4.170 -0.000 0.000 0.282 136 I C 1.290 177.350 176.117 -0.094 0.000 1.207 136 I CA 0.503 61.707 61.300 -0.159 0.000 1.449 136 I CB 0.103 37.833 38.000 -0.451 0.000 1.121 136 I HN 0.053 nan 8.210 nan 0.000 0.442 137 F N 0.507 120.620 119.950 0.273 0.000 2.678 137 F HA 0.377 4.904 4.527 -0.000 0.000 0.305 137 F C 1.631 177.595 175.800 0.274 0.000 1.090 137 F CA 0.088 58.272 58.000 0.307 0.000 1.272 137 F CB 0.467 39.728 39.000 0.436 0.000 1.060 137 F HN 0.123 nan 8.300 nan 0.000 0.576 138 G N 1.754 110.781 108.800 0.378 0.000 2.527 138 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.268 138 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.268 138 G C -0.132 174.919 174.900 0.251 0.000 1.175 138 G CA -0.128 45.129 45.100 0.261 0.000 0.962 138 G HN 0.396 nan 8.290 nan 0.000 0.560 139 E N 1.759 122.031 120.200 0.120 0.000 3.406 139 E HA 0.367 4.717 4.350 -0.000 0.000 0.210 139 E C -2.219 174.335 176.600 -0.076 0.000 1.167 139 E CA -1.272 55.136 56.400 0.013 0.000 1.132 139 E CB 1.342 31.038 29.700 -0.006 0.000 1.309 139 E HN 0.538 nan 8.360 nan 0.000 0.424 140 P HA 0.127 nan 4.420 nan 0.000 0.276 140 P C 0.311 177.432 177.300 -0.298 0.000 1.252 140 P CA -0.357 62.639 63.100 -0.173 0.000 0.802 140 P CB 1.640 33.259 31.700 -0.135 0.000 1.035 141 E N -0.514 119.553 120.200 -0.221 0.000 2.274 141 E HA -0.056 4.293 4.350 -0.000 0.000 0.194 141 E C 0.056 176.480 176.600 -0.294 0.000 0.996 141 E CA 0.822 57.090 56.400 -0.221 0.000 0.840 141 E CB 0.392 30.008 29.700 -0.141 0.000 0.772 141 E HN 0.475 nan 8.360 nan 0.000 0.491 142 E N -1.157 118.843 120.200 -0.333 0.000 2.372 142 E HA 0.125 4.475 4.350 -0.000 0.000 0.279 142 E C -1.556 174.840 176.600 -0.339 0.000 0.946 142 E CA -0.588 55.603 56.400 -0.348 0.000 0.769 142 E CB 1.016 30.615 29.700 -0.169 0.000 1.230 142 E HN 0.026 nan 8.360 nan 0.000 0.442 143 W N 3.404 124.664 121.300 -0.068 0.000 2.181 143 W HA 0.127 4.787 4.660 -0.000 0.000 0.335 143 W C -1.100 175.267 176.519 -0.253 0.000 1.310 143 W CA -1.081 56.180 57.345 -0.140 0.000 1.226 143 W CB 0.226 29.640 29.460 -0.076 0.000 1.155 143 W HN 0.444 nan 8.180 nan 0.000 0.565 144 P HA -0.050 nan 4.420 nan 0.000 0.239 144 P C 0.196 177.340 177.300 -0.260 0.000 1.184 144 P CA 0.667 63.583 63.100 -0.306 0.000 0.760 144 P CB -0.153 31.253 31.700 -0.490 0.000 0.884 145 C N -3.021 116.150 119.300 -0.216 0.000 3.332 145 C HA 0.636 5.096 4.460 -0.000 0.000 0.329 145 C C -0.695 174.273 174.990 -0.037 0.000 1.434 145 C CA -1.331 57.613 59.018 -0.123 0.000 1.314 145 C CB 1.731 29.376 27.740 -0.158 0.000 1.664 145 C HN -0.192 nan 8.230 nan 0.000 0.457 146 K N 0.805 121.199 120.400 -0.010 0.000 2.118 146 K HA 0.737 5.057 4.320 -0.000 0.000 0.264 146 K C -0.781 175.804 176.600 -0.024 0.000 1.000 146 K CA -0.297 56.013 56.287 0.038 0.000 0.929 146 K CB 1.450 34.021 32.500 0.119 0.000 1.021 146 K HN 0.668 nan 8.250 nan 0.000 0.463 147 V N 3.398 123.308 119.914 -0.005 0.000 2.638 147 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 147 V C -0.182 175.887 176.094 -0.042 0.000 1.052 147 V CA -0.804 61.436 62.300 -0.100 0.000 0.885 147 V CB 1.866 33.574 31.823 -0.192 0.000 0.999 147 V HN 0.572 nan 8.190 nan 0.000 0.424 148 I N 6.586 127.106 120.570 -0.083 0.000 2.359 148 I HA 0.354 4.524 4.170 -0.000 0.000 0.284 148 I C -2.477 173.588 176.117 -0.087 0.000 1.018 148 I CA -1.950 59.319 61.300 -0.050 0.000 1.173 148 I CB 2.113 40.111 38.000 -0.003 0.000 1.326 148 I HN 0.404 nan 8.210 nan 0.000 0.462 149 P HA 0.094 nan 4.420 nan 0.000 0.271 149 P C -0.801 176.527 177.300 0.046 0.000 1.220 149 P CA 0.102 63.146 63.100 -0.093 0.000 0.768 149 P CB 0.313 31.799 31.700 -0.357 0.000 0.848 150 F N 5.283 125.260 119.950 0.044 0.000 2.686 150 F HA 0.373 4.900 4.527 -0.000 0.000 0.365 150 F C -2.479 173.247 175.800 -0.123 0.000 1.196 150 F CA -2.782 55.197 58.000 -0.036 0.000 1.198 150 F CB 1.442 40.415 39.000 -0.046 0.000 1.454 150 F HN 0.159 nan 8.300 nan 0.000 0.539 151 P HA 0.163 nan 4.420 nan 0.000 0.276 151 P C -0.968 176.273 177.300 -0.098 0.000 1.235 151 P CA 0.065 62.933 63.100 -0.386 0.000 0.772 151 P CB 1.464 33.030 31.700 -0.223 0.000 0.871 152 V N 3.471 123.346 119.914 -0.065 0.000 2.604 152 V HA 0.328 4.448 4.120 -0.000 0.000 0.305 152 V C 0.254 176.300 176.094 -0.080 0.000 1.043 152 V CA -0.798 61.553 62.300 0.085 0.000 0.888 152 V CB 1.788 33.757 31.823 0.242 0.000 0.995 152 V HN 0.449 nan 8.190 nan 0.000 0.429 153 N N 3.317 121.924 118.700 -0.154 0.000 2.430 153 N HA 0.323 5.063 4.740 -0.000 0.000 0.265 153 N C 0.093 175.469 175.510 -0.224 0.000 1.100 153 N CA -0.009 52.917 53.050 -0.208 0.000 0.961 153 N CB 1.400 39.729 38.487 -0.263 0.000 1.075 153 N HN 0.586 nan 8.380 nan 0.000 0.478 154 V N 1.115 120.900 119.914 -0.214 0.000 3.261 154 V HA 0.264 4.384 4.120 -0.000 0.000 0.330 154 V C 0.515 176.466 176.094 -0.238 0.000 1.461 154 V CA -0.201 61.929 62.300 -0.283 0.000 1.127 154 V CB -0.162 31.544 31.823 -0.195 0.000 1.044 154 V HN 0.358 nan 8.190 nan 0.000 0.499 155 V N 0.431 120.247 119.914 -0.164 0.000 2.403 155 V HA 0.154 4.274 4.120 -0.000 0.000 0.239 155 V C 1.242 177.335 176.094 -0.001 0.000 1.041 155 V CA 2.095 64.366 62.300 -0.048 0.000 1.051 155 V CB 0.060 31.872 31.823 -0.019 0.000 0.704 155 V HN 0.607 nan 8.190 nan 0.000 0.472 156 T N 0.419 114.938 114.554 -0.058 0.000 2.767 156 T HA 0.498 4.847 4.350 -0.000 0.000 0.284 156 T C -0.865 173.796 174.700 -0.065 0.000 0.973 156 T CA -0.098 62.012 62.100 0.016 0.000 0.996 156 T CB 0.646 69.508 68.868 -0.010 0.000 0.927 156 T HN 0.088 nan 8.240 nan 0.000 0.456 157 Y N 3.876 124.137 120.300 -0.065 0.000 2.336 157 Y HA 0.388 4.938 4.550 -0.000 0.000 0.331 157 Y C -1.330 174.547 175.900 -0.039 0.000 1.211 157 Y CA -1.959 56.105 58.100 -0.059 0.000 1.346 157 Y CB 0.157 38.590 38.460 -0.044 0.000 1.271 157 Y HN 0.448 nan 8.280 nan 0.000 0.538 158 P HA 0.383 nan 4.420 nan 0.000 0.292 158 P C -2.843 174.326 177.300 -0.217 0.000 1.283 158 P CA -1.930 61.149 63.100 -0.035 0.000 0.835 158 P CB 1.300 33.071 31.700 0.118 0.000 1.017 159 P HA 0.323 nan 4.420 nan 0.000 0.276 159 P C -2.415 174.826 177.300 -0.099 0.000 1.261 159 P CA -1.707 61.158 63.100 -0.391 0.000 0.800 159 P CB -0.946 30.371 31.700 -0.639 0.000 1.066 160 P HA 0.024 nan 4.420 nan 0.000 0.272 160 P C -0.169 177.261 177.300 0.216 0.000 1.240 160 P CA 0.006 63.110 63.100 0.007 0.000 0.791 160 P CB 0.205 31.866 31.700 -0.065 0.000 0.978 161 S N -0.419 115.371 115.700 0.149 0.000 2.603 161 S HA 0.270 4.740 4.470 -0.000 0.000 0.268 161 S C 1.772 176.487 174.600 0.192 0.000 1.317 161 S CA 0.054 58.304 58.200 0.083 0.000 1.012 161 S CB 0.226 63.422 63.200 -0.005 0.000 0.926 161 S HN 0.601 nan 8.310 nan 0.000 0.539 162 G N 0.905 109.816 108.800 0.185 0.000 2.422 162 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 162 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 162 G C 1.257 176.298 174.900 0.235 0.000 1.146 162 G CA 0.935 46.181 45.100 0.244 0.000 0.769 162 G HN 0.829 nan 8.290 nan 0.000 0.547 163 K N 0.204 120.715 120.400 0.186 0.000 2.097 163 K HA -0.089 4.230 4.320 -0.000 0.000 0.206 163 K C 2.528 179.289 176.600 0.270 0.000 1.049 163 K CA 1.198 57.609 56.287 0.208 0.000 0.933 163 K CB -0.112 32.467 32.500 0.133 0.000 0.717 163 K HN 0.178 nan 8.250 nan 0.000 0.442 164 R N 0.597 121.253 120.500 0.261 0.000 2.066 164 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 164 R C 2.185 178.732 176.300 0.411 0.000 1.131 164 R CA 1.872 58.179 56.100 0.345 0.000 0.955 164 R CB -0.903 29.607 30.300 0.351 0.000 0.851 164 R HN 0.314 nan 8.270 nan 0.000 0.432 165 C N -0.246 119.282 119.300 0.381 0.000 2.413 165 C HA -0.072 4.388 4.460 -0.000 0.000 0.276 165 C C 2.424 177.549 174.990 0.225 0.000 1.236 165 C CA 0.884 60.080 59.018 0.296 0.000 1.735 165 C CB -1.215 26.709 27.740 0.307 0.000 2.031 165 C HN 0.574 nan 8.230 nan 0.000 0.474 166 F N 1.770 121.790 119.950 0.117 0.000 2.095 166 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 166 F C 2.444 178.277 175.800 0.056 0.000 1.104 166 F CA 1.587 59.631 58.000 0.074 0.000 1.232 166 F CB -0.225 38.824 39.000 0.080 0.000 0.987 166 F HN 0.189 nan 8.300 nan 0.000 0.475 167 A N 0.177 123.073 122.820 0.126 0.000 1.902 167 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 167 A C 1.990 179.586 177.584 0.020 0.000 1.181 167 A CA 1.680 53.766 52.037 0.082 0.000 0.623 167 A CB -1.202 17.967 19.000 0.282 0.000 0.818 167 A HN 0.514 nan 8.150 nan 0.000 0.443 168 L N 0.309 121.498 121.223 -0.055 0.000 2.079 168 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 168 L C 2.326 178.879 176.870 -0.528 0.000 1.081 168 L CA 2.361 56.804 54.840 -0.660 0.000 0.752 168 L CB -1.068 40.525 42.059 -0.777 0.000 0.896 168 L HN 0.293 nan 8.230 nan 0.000 0.433 169 G N -1.119 107.470 108.800 -0.352 0.000 2.440 169 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.218 169 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.218 169 G C 1.326 176.048 174.900 -0.298 0.000 1.154 169 G CA 0.958 45.867 45.100 -0.318 0.000 0.767 169 G HN 0.517 nan 8.290 nan 0.000 0.552 170 D N -0.297 119.919 120.400 -0.307 0.000 2.224 170 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 170 D C 2.572 178.772 176.300 -0.166 0.000 0.965 170 D CA 1.108 54.967 54.000 -0.235 0.000 0.852 170 D CB -0.063 40.593 40.800 -0.241 0.000 0.947 170 D HN 0.203 nan 8.370 nan 0.000 0.494 171 S N -0.892 114.687 115.700 -0.202 0.000 2.387 171 S HA -0.014 4.456 4.470 -0.000 0.000 0.226 171 S C 1.951 176.444 174.600 -0.178 0.000 1.026 171 S CA 0.429 58.528 58.200 -0.168 0.000 0.972 171 S CB -0.129 62.891 63.200 -0.299 0.000 0.814 171 S HN 0.301 nan 8.310 nan 0.000 0.477 172 I N 1.099 121.514 120.570 -0.257 0.000 2.226 172 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 172 I C 2.675 178.722 176.117 -0.117 0.000 1.100 172 I CA 1.103 62.278 61.300 -0.208 0.000 1.374 172 I CB -0.290 37.524 38.000 -0.310 0.000 1.057 172 I HN 0.212 nan 8.210 nan 0.000 0.413 173 R N 1.265 121.695 120.500 -0.118 0.000 2.091 173 R HA -0.213 4.126 4.340 -0.000 0.000 0.238 173 R C 2.330 178.618 176.300 -0.021 0.000 1.136 173 R CA 1.761 57.822 56.100 -0.065 0.000 0.959 173 R CB -0.277 29.979 30.300 -0.074 0.000 0.856 173 R HN 0.372 nan 8.270 nan 0.000 0.437 174 A N 0.726 123.532 122.820 -0.023 0.000 1.902 174 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 174 A C 2.363 179.989 177.584 0.069 0.000 1.181 174 A CA 1.715 53.762 52.037 0.018 0.000 0.623 174 A CB -0.729 18.277 19.000 0.010 0.000 0.818 174 A HN 0.544 nan 8.150 nan 0.000 0.443 175 A N -0.680 122.177 122.820 0.062 0.000 1.933 175 A HA 0.026 4.345 4.320 -0.000 0.000 0.218 175 A C 2.225 179.979 177.584 0.283 0.000 1.175 175 A CA 1.745 53.874 52.037 0.154 0.000 0.628 175 A CB -0.828 18.209 19.000 0.061 0.000 0.814 175 A HN 0.371 nan 8.150 nan 0.000 0.444 176 V N -0.059 119.932 119.914 0.129 0.000 2.307 176 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 176 V C 2.371 178.536 176.094 0.118 0.000 1.045 176 V CA 2.225 64.576 62.300 0.085 0.000 1.024 176 V CB -0.777 31.050 31.823 0.007 0.000 0.651 176 V HN 0.632 nan 8.190 nan 0.000 0.449 177 E N 0.502 120.760 120.200 0.096 0.000 2.153 177 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 177 E C 2.174 178.836 176.600 0.104 0.000 0.988 177 E CA 1.469 57.919 56.400 0.083 0.000 0.811 177 E CB -0.158 29.575 29.700 0.056 0.000 0.746 177 E HN 0.714 nan 8.360 nan 0.000 0.466 178 S N -0.004 115.794 115.700 0.162 0.000 2.603 178 S HA -0.026 4.444 4.470 -0.000 0.000 0.220 178 S C 0.369 175.038 174.600 0.114 0.000 0.967 178 S CA -0.462 57.842 58.200 0.173 0.000 0.920 178 S CB -0.185 63.162 63.200 0.245 0.000 0.773 178 S HN 0.121 nan 8.310 nan 0.000 0.529 179 F N 4.479 124.337 119.950 -0.153 0.000 2.467 179 F HA 0.362 4.889 4.527 -0.000 0.000 0.362 179 F C -1.221 174.466 175.800 -0.187 0.000 1.090 179 F CA -2.522 55.221 58.000 -0.428 0.000 1.202 179 F CB 0.883 39.634 39.000 -0.414 0.000 1.113 179 F HN -0.044 nan 8.300 nan 0.000 0.541 180 P HA -0.236 nan 4.420 nan 0.000 0.213 180 P C -0.387 176.736 177.300 -0.295 0.000 1.176 180 P CA 1.378 64.218 63.100 -0.434 0.000 0.919 180 P CB -0.178 31.237 31.700 -0.475 0.000 0.791 181 E N 0.578 120.552 120.200 -0.376 0.000 2.442 181 E HA -0.020 4.330 4.350 -0.000 0.000 0.262 181 E C -0.055 176.586 176.600 0.069 0.000 1.004 181 E CA 0.089 56.457 56.400 -0.052 0.000 0.928 181 E CB -0.114 29.657 29.700 0.118 0.000 0.937 181 E HN 0.094 nan 8.360 nan 0.000 0.446 182 D N 2.828 123.260 120.400 0.054 0.000 2.619 182 D HA 0.100 4.740 4.640 -0.000 0.000 0.224 182 D C -0.968 175.376 176.300 0.074 0.000 1.133 182 D CA -0.306 53.730 54.000 0.059 0.000 1.017 182 D CB -0.144 40.676 40.800 0.034 0.000 1.077 182 D HN 0.082 nan 8.370 nan 0.000 0.503 183 L N 2.061 123.343 121.223 0.099 0.000 2.418 183 L HA 0.309 4.649 4.340 -0.000 0.000 0.265 183 L C 0.634 177.534 176.870 0.051 0.000 1.143 183 L CA -0.316 54.565 54.840 0.068 0.000 0.809 183 L CB 0.773 42.852 42.059 0.035 0.000 1.124 183 L HN 0.251 nan 8.230 nan 0.000 0.456 184 N N 1.916 120.641 118.700 0.043 0.000 2.462 184 N HA 0.242 4.981 4.740 -0.000 0.000 0.242 184 N C -1.196 174.354 175.510 0.068 0.000 1.010 184 N CA -0.149 52.944 53.050 0.071 0.000 0.939 184 N CB 0.630 39.156 38.487 0.064 0.000 1.127 184 N HN 0.250 nan 8.380 nan 0.000 0.509 185 V N 4.136 124.111 119.914 0.102 0.000 2.483 185 V HA 0.369 4.489 4.120 -0.000 0.000 0.295 185 V C 0.088 176.340 176.094 0.264 0.000 1.035 185 V CA -0.698 61.654 62.300 0.088 0.000 0.896 185 V CB 1.268 33.092 31.823 0.001 0.000 0.986 185 V HN 0.642 nan 8.190 nan 0.000 0.447 186 H N 1.767 120.847 119.070 0.017 0.000 2.621 186 H HA 0.703 5.259 4.556 -0.000 0.000 0.360 186 H C -1.287 174.059 175.328 0.030 0.000 1.163 186 H CA -0.873 55.237 56.048 0.104 0.000 1.194 186 H CB 2.545 32.453 29.762 0.243 0.000 1.649 186 H HN 0.401 nan 8.280 nan 0.000 0.532 187 V N 2.748 122.800 119.914 0.229 0.000 2.444 187 V HA 0.103 4.223 4.120 -0.000 0.000 0.294 187 V C -1.125 175.177 176.094 0.346 0.000 1.022 187 V CA -0.781 61.600 62.300 0.136 0.000 0.850 187 V CB 1.140 32.971 31.823 0.013 0.000 0.992 187 V HN 0.597 nan 8.190 nan 0.000 0.426 188 W N 2.678 123.963 121.300 -0.025 0.000 2.429 188 W HA 0.714 5.374 4.660 -0.000 0.000 0.314 188 W C 0.590 177.074 176.519 -0.058 0.000 1.062 188 W CA -1.397 55.916 57.345 -0.052 0.000 1.211 188 W CB 1.847 31.297 29.460 -0.015 0.000 1.305 188 W HN 0.680 nan 8.180 nan 0.000 0.476 189 G N 2.062 110.879 108.800 0.028 0.000 2.377 189 G HA2 0.511 4.471 3.960 -0.000 0.000 0.316 189 G HA3 0.511 4.471 3.960 -0.000 0.000 0.316 189 G C -0.340 174.508 174.900 -0.086 0.000 1.115 189 G CA -0.404 44.688 45.100 -0.014 0.000 0.952 189 G HN 0.301 nan 8.290 nan 0.000 0.441 190 T N -0.253 114.447 114.554 0.243 0.000 2.918 190 T HA 0.904 5.254 4.350 -0.000 0.000 0.286 190 T C 0.415 175.337 174.700 0.370 0.000 1.026 190 T CA -0.003 62.283 62.100 0.310 0.000 1.031 190 T CB 2.121 71.267 68.868 0.464 0.000 1.046 190 T HN 2.091 nan 8.240 nan 0.000 0.479 191 G N -0.509 108.300 108.800 0.015 0.000 2.371 191 G HA2 0.514 4.474 3.960 -0.000 0.000 0.663 191 G HA3 0.514 4.474 3.960 -0.000 0.000 0.663 191 G C 0.144 175.109 174.900 0.108 0.000 1.311 191 G CA 0.065 45.024 45.100 -0.234 0.000 0.985 191 G HN 2.557 nan 8.290 nan 0.000 0.566 192 G N -1.320 107.492 108.800 0.020 0.000 2.750 192 G HA2 0.143 4.103 3.960 -0.000 0.000 0.228 192 G HA3 0.143 4.103 3.960 -0.000 0.000 0.228 192 G C 0.788 175.674 174.900 -0.023 0.000 1.367 192 G CA 0.914 45.994 45.100 -0.034 0.000 0.871 192 G HN 1.380 nan 8.290 nan 0.000 0.560 193 M N 0.084 119.671 119.600 -0.022 0.000 2.316 193 M HA 0.348 4.828 4.480 -0.000 0.000 0.213 193 M C 1.953 178.304 176.300 0.084 0.000 1.072 193 M CA 0.488 55.735 55.300 -0.089 0.000 1.878 193 M CB -0.591 31.978 32.600 -0.051 0.000 1.112 193 M HN 1.176 nan 8.290 nan 0.000 0.907 194 S N 1.663 117.401 115.700 0.064 0.000 2.552 194 S HA 0.153 4.623 4.470 -0.000 0.000 0.289 194 S C -0.557 174.156 174.600 0.190 0.000 1.304 194 S CA -0.205 58.027 58.200 0.053 0.000 1.063 194 S CB -0.337 62.873 63.200 0.017 0.000 0.848 194 S HN 0.755 nan 8.310 nan 0.000 0.499 195 H N 0.268 119.305 119.070 -0.056 0.000 2.938 195 H HA 0.393 4.949 4.556 -0.000 0.000 0.273 195 H C -1.869 173.448 175.328 -0.018 0.000 1.380 195 H CA -0.770 55.266 56.048 -0.021 0.000 1.314 195 H CB 0.734 30.502 29.762 0.010 0.000 1.880 195 H HN 0.777 nan 8.280 nan 0.000 0.489 196 Q N 1.873 121.672 119.800 -0.002 0.000 2.285 196 Q HA 0.451 4.791 4.340 -0.000 0.000 0.269 196 Q C -0.603 175.420 176.000 0.038 0.000 1.030 196 Q CA -0.702 55.061 55.803 -0.066 0.000 0.788 196 Q CB 1.960 30.665 28.738 -0.054 0.000 1.266 196 Q HN 0.681 nan 8.270 nan 0.000 0.438 197 L N 2.172 123.421 121.223 0.044 0.000 2.463 197 L HA 0.163 4.503 4.340 -0.000 0.000 0.219 197 L C 0.437 177.338 176.870 0.051 0.000 1.088 197 L CA 0.114 55.008 54.840 0.090 0.000 0.849 197 L CB 0.221 42.359 42.059 0.132 0.000 1.012 197 L HN 0.640 nan 8.230 nan 0.000 0.468 198 Q N -0.040 119.773 119.800 0.022 0.000 2.235 198 Q HA 0.632 4.972 4.340 -0.000 0.000 0.256 198 Q C 0.424 176.424 176.000 0.001 0.000 0.951 198 Q CA -0.162 55.649 55.803 0.013 0.000 0.890 198 Q CB 1.666 30.406 28.738 0.003 0.000 1.279 198 Q HN 0.089 nan 8.270 nan 0.000 0.444 199 G N 1.796 110.598 108.800 0.003 0.000 2.692 199 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 199 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 199 G C -1.808 173.091 174.900 -0.002 0.000 1.340 199 G CA -0.304 44.794 45.100 -0.003 0.000 0.896 199 G HN 0.638 nan 8.290 nan 0.000 0.570 200 P HA 0.026 nan 4.420 nan 0.000 0.225 200 P C 1.536 178.832 177.300 -0.007 0.000 1.148 200 P CA 1.323 64.420 63.100 -0.005 0.000 0.779 200 P CB 0.084 31.779 31.700 -0.008 0.000 0.780 201 R N -0.403 120.091 120.500 -0.011 0.000 2.393 201 R HA 0.323 4.663 4.340 -0.000 0.000 0.244 201 R C 0.230 176.524 176.300 -0.010 0.000 0.920 201 R CA -0.191 55.901 56.100 -0.014 0.000 1.076 201 R CB 0.019 30.304 30.300 -0.025 0.000 1.119 201 R HN 0.037 nan 8.270 nan 0.000 0.524 202 A N -0.304 122.516 122.820 -0.000 0.000 2.520 202 A HA 0.385 4.705 4.320 -0.000 0.000 0.235 202 A C 1.084 178.679 177.584 0.019 0.000 1.065 202 A CA 0.912 52.958 52.037 0.014 0.000 0.764 202 A CB -0.031 18.984 19.000 0.024 0.000 1.002 202 A HN 0.518 nan 8.150 nan 0.000 0.502 203 G N 0.110 108.930 108.800 0.033 0.000 2.195 203 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.224 203 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.224 203 G C 0.254 175.169 174.900 0.024 0.000 0.990 203 G CA 0.153 45.273 45.100 0.032 0.000 0.639 203 G HN 1.560 nan 8.290 nan 0.000 0.514 204 L N 2.101 123.332 121.223 0.014 0.000 2.499 204 L HA 0.538 4.878 4.340 -0.000 0.000 0.273 204 L C -0.018 176.860 176.870 0.013 0.000 1.195 204 L CA 0.165 55.005 54.840 -0.000 0.000 0.882 204 L CB 0.133 42.176 42.059 -0.027 0.000 1.133 204 L HN 0.165 nan 8.230 nan 0.000 0.483 205 I N 4.892 125.469 120.570 0.012 0.000 2.569 205 I HA 0.292 4.461 4.170 -0.000 0.000 0.290 205 I C -0.820 175.316 176.117 0.031 0.000 1.088 205 I CA -0.525 60.792 61.300 0.029 0.000 1.047 205 I CB 1.787 39.803 38.000 0.026 0.000 1.237 205 I HN 0.601 nan 8.210 nan 0.000 0.421 206 N N 5.319 124.050 118.700 0.053 0.000 2.804 206 N HA 0.149 4.889 4.740 -0.000 0.000 0.251 206 N C 0.820 176.411 175.510 0.134 0.000 1.250 206 N CA -0.314 52.779 53.050 0.072 0.000 0.820 206 N CB 0.967 39.477 38.487 0.038 0.000 1.156 206 N HN 0.668 nan 8.380 nan 0.000 0.512 207 K N 0.888 121.363 120.400 0.124 0.000 2.152 207 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 207 K C 1.216 177.810 176.600 -0.010 0.000 1.048 207 K CA 1.176 57.533 56.287 0.116 0.000 0.933 207 K CB 0.187 32.770 32.500 0.138 0.000 0.721 207 K HN 0.353 nan 8.250 nan 0.000 0.447 208 E N 0.188 120.402 120.200 0.024 0.000 2.051 208 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 208 E C 1.799 178.402 176.600 0.006 0.000 0.991 208 E CA 1.270 57.666 56.400 -0.006 0.000 0.799 208 E CB -0.183 29.527 29.700 0.016 0.000 0.748 208 E HN 0.475 nan 8.360 nan 0.000 0.449 209 F N 2.121 122.033 119.950 -0.063 0.000 2.075 209 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 209 F C 1.940 177.707 175.800 -0.055 0.000 1.113 209 F CA 1.950 59.914 58.000 -0.059 0.000 1.218 209 F CB -0.166 38.795 39.000 -0.066 0.000 0.984 209 F HN -0.006 nan 8.300 nan 0.000 0.472 210 D N 0.703 121.203 120.400 0.166 0.000 2.106 210 D HA -0.214 4.426 4.640 -0.000 0.000 0.191 210 D C 2.466 178.677 176.300 -0.149 0.000 0.997 210 D CA 1.821 55.843 54.000 0.036 0.000 0.834 210 D CB -0.702 40.159 40.800 0.102 0.000 0.956 210 D HN 0.325 nan 8.370 nan 0.000 0.448 211 L N 0.394 121.437 121.223 -0.300 0.000 2.083 211 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 211 L C 2.202 178.954 176.870 -0.195 0.000 1.083 211 L CA 1.043 55.693 54.840 -0.318 0.000 0.752 211 L CB -0.471 41.379 42.059 -0.349 0.000 0.899 211 L HN 0.057 nan 8.230 nan 0.000 0.433 212 N N 0.166 118.747 118.700 -0.197 0.000 2.142 212 N HA -0.247 4.493 4.740 -0.000 0.000 0.186 212 N C 1.837 177.210 175.510 -0.228 0.000 1.023 212 N CA 1.048 53.971 53.050 -0.212 0.000 0.852 212 N CB -0.177 38.163 38.487 -0.247 0.000 0.998 212 N HN 0.181 nan 8.380 nan 0.000 0.424 213 F N 0.885 120.582 119.950 -0.423 0.000 2.095 213 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 213 F C 1.896 177.595 175.800 -0.169 0.000 1.104 213 F CA 1.386 59.161 58.000 -0.375 0.000 1.232 213 F CB -0.249 38.496 39.000 -0.425 0.000 0.987 213 F HN 0.075 nan 8.300 nan 0.000 0.475 214 I N 0.231 120.861 120.570 0.100 0.000 2.163 214 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 214 I C 2.128 178.209 176.117 -0.060 0.000 1.085 214 I CA 2.036 63.393 61.300 0.096 0.000 1.347 214 I CB -0.609 37.440 38.000 0.083 0.000 1.044 214 I HN 0.181 nan 8.210 nan 0.000 0.408 215 D N 0.705 121.039 120.400 -0.110 0.000 2.092 215 D HA -0.204 4.435 4.640 -0.000 0.000 0.193 215 D C 2.180 178.385 176.300 -0.158 0.000 0.994 215 D CA 1.356 55.280 54.000 -0.127 0.000 0.828 215 D CB 0.180 40.900 40.800 -0.134 0.000 0.963 215 D HN 0.041 nan 8.370 nan 0.000 0.450 216 K N -0.070 120.195 120.400 -0.226 0.000 2.217 216 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 216 K C 2.136 178.567 176.600 -0.282 0.000 1.051 216 K CA 0.188 56.321 56.287 -0.256 0.000 0.952 216 K CB -0.404 31.907 32.500 -0.315 0.000 0.736 216 K HN 0.256 nan 8.250 nan 0.000 0.453 217 L N 1.267 122.288 121.223 -0.336 0.000 2.131 217 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 217 L C 1.995 178.790 176.870 -0.125 0.000 1.092 217 L CA 1.253 55.929 54.840 -0.272 0.000 0.759 217 L CB -0.120 41.818 42.059 -0.202 0.000 0.903 217 L HN 0.037 nan 8.230 nan 0.000 0.435 218 I N -1.457 119.051 120.570 -0.103 0.000 2.235 218 I HA -0.198 3.972 4.170 -0.000 0.000 0.241 218 I C 2.327 178.406 176.117 -0.064 0.000 1.085 218 I CA 1.352 62.611 61.300 -0.067 0.000 1.378 218 I CB -0.338 37.623 38.000 -0.065 0.000 1.076 218 I HN 0.331 nan 8.210 nan 0.000 0.415 219 S N -1.468 114.183 115.700 -0.083 0.000 2.456 219 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 219 S C 0.881 175.435 174.600 -0.078 0.000 1.035 219 S CA 0.284 58.442 58.200 -0.071 0.000 0.940 219 S CB 0.162 63.319 63.200 -0.071 0.000 0.799 219 S HN 0.288 nan 8.310 nan 0.000 0.508 220 D N 1.748 122.077 120.400 -0.118 0.000 2.772 220 D HA 0.324 4.964 4.640 -0.000 0.000 0.326 220 D C -2.074 174.100 176.300 -0.210 0.000 1.207 220 D CA -2.063 51.857 54.000 -0.133 0.000 0.777 220 D CB 1.151 41.874 40.800 -0.128 0.000 1.169 220 D HN 0.070 nan 8.370 nan 0.000 0.506 221 P HA -0.176 nan 4.420 nan 0.000 0.216 221 P C 1.323 178.179 177.300 -0.740 0.000 1.150 221 P CA 0.927 63.763 63.100 -0.441 0.000 0.837 221 P CB 0.537 32.076 31.700 -0.269 0.000 0.786 222 E N 0.382 120.277 120.200 -0.509 0.000 2.118 222 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 222 E C 2.233 178.669 176.600 -0.274 0.000 0.992 222 E CA 1.082 57.248 56.400 -0.390 0.000 0.804 222 E CB -0.439 29.232 29.700 -0.048 0.000 0.741 222 E HN 0.137 nan 8.360 nan 0.000 0.458 223 E N -0.001 120.067 120.200 -0.220 0.000 2.112 223 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 223 E C 2.069 178.557 176.600 -0.188 0.000 0.979 223 E CA 0.555 56.858 56.400 -0.161 0.000 0.814 223 E CB -0.002 29.618 29.700 -0.133 0.000 0.762 223 E HN 0.331 nan 8.360 nan 0.000 0.460 224 L N 1.299 122.361 121.223 -0.269 0.000 2.141 224 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 224 L C 2.280 179.044 176.870 -0.176 0.000 1.094 224 L CA 2.029 56.703 54.840 -0.276 0.000 0.763 224 L CB -0.606 41.197 42.059 -0.427 0.000 0.908 224 L HN 0.063 nan 8.230 nan 0.000 0.437 225 S N -2.119 113.433 115.700 -0.247 0.000 2.555 225 S HA -0.112 4.358 4.470 -0.000 0.000 0.230 225 S C 1.814 176.416 174.600 0.003 0.000 0.978 225 S CA 0.588 58.721 58.200 -0.111 0.000 0.934 225 S CB -0.436 62.616 63.200 -0.247 0.000 0.766 225 S HN 0.499 nan 8.310 nan 0.000 0.533 226 K N 0.313 120.695 120.400 -0.029 0.000 2.361 226 K HA 0.287 4.607 4.320 -0.000 0.000 0.196 226 K C 0.709 177.332 176.600 0.038 0.000 1.039 226 K CA -0.098 56.192 56.287 0.004 0.000 1.001 226 K CB -0.056 32.430 32.500 -0.022 0.000 0.795 226 K HN 0.454 nan 8.250 nan 0.000 0.495 227 M N 3.390 123.023 119.600 0.055 0.000 2.327 227 M HA 0.025 4.505 4.480 -0.000 0.000 0.353 227 M C -2.246 174.186 176.300 0.221 0.000 1.539 227 M CA -1.360 53.993 55.300 0.089 0.000 1.039 227 M CB 0.490 33.095 32.600 0.009 0.000 1.967 227 M HN -0.165 nan 8.290 nan 0.000 0.459 228 P HA 0.108 nan 4.420 nan 0.000 0.276 228 P C -0.367 177.162 177.300 0.382 0.000 1.244 228 P CA 0.057 63.258 63.100 0.169 0.000 0.801 228 P CB 0.426 32.181 31.700 0.091 0.000 1.006 229 H N 0.485 119.717 119.070 0.270 0.000 2.319 229 H HA -0.186 4.369 4.556 -0.000 0.000 0.297 229 H C 1.797 177.287 175.328 0.270 0.000 1.097 229 H CA 0.885 57.097 56.048 0.274 0.000 1.285 229 H CB -0.164 29.706 29.762 0.179 0.000 1.368 229 H HN 0.285 nan 8.280 nan 0.000 0.495 230 I N 1.260 122.014 120.570 0.305 0.000 2.315 230 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 230 I C 2.339 178.542 176.117 0.142 0.000 1.125 230 I CA 1.522 62.925 61.300 0.173 0.000 1.392 230 I CB -0.397 37.666 38.000 0.106 0.000 1.065 230 I HN 0.290 nan 8.210 nan 0.000 0.424 231 Q N -1.117 118.785 119.800 0.170 0.000 2.167 231 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 231 Q C 2.207 178.234 176.000 0.045 0.000 0.970 231 Q CA 1.619 57.481 55.803 0.100 0.000 0.855 231 Q CB -0.140 28.652 28.738 0.090 0.000 0.911 231 Q HN 0.607 nan 8.270 nan 0.000 0.438 232 Y N -0.182 120.148 120.300 0.050 0.000 2.133 232 Y HA -0.266 4.284 4.550 -0.000 0.000 0.287 232 Y C 2.092 177.851 175.900 -0.235 0.000 1.134 232 Y CA 0.803 58.835 58.100 -0.114 0.000 1.133 232 Y CB -0.158 38.303 38.460 0.003 0.000 0.987 232 Y HN 0.118 nan 8.280 nan 0.000 0.502 233 L N -0.019 121.253 121.223 0.083 0.000 2.012 233 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 233 L C 2.464 179.286 176.870 -0.081 0.000 1.073 233 L CA 1.652 56.480 54.840 -0.019 0.000 0.748 233 L CB -1.045 41.018 42.059 0.008 0.000 0.891 233 L HN 0.124 nan 8.230 nan 0.000 0.431 234 R N -0.859 119.606 120.500 -0.058 0.000 2.070 234 R HA -0.187 4.152 4.340 -0.000 0.000 0.233 234 R C 2.254 178.483 176.300 -0.119 0.000 1.137 234 R CA 1.631 57.691 56.100 -0.068 0.000 0.945 234 R CB -0.013 30.269 30.300 -0.030 0.000 0.845 234 R HN 0.262 nan 8.270 nan 0.000 0.430 235 E N -0.454 119.632 120.200 -0.191 0.000 2.060 235 E HA -0.065 4.285 4.350 -0.000 0.000 0.189 235 E C 1.560 177.884 176.600 -0.459 0.000 0.974 235 E CA 1.465 57.698 56.400 -0.279 0.000 0.808 235 E CB 0.232 29.786 29.700 -0.244 0.000 0.768 235 E HN 0.288 nan 8.360 nan 0.000 0.453 236 S N -0.880 114.392 115.700 -0.714 0.000 2.577 236 S HA 0.403 4.873 4.470 -0.000 0.000 0.219 236 S C 0.653 175.068 174.600 -0.308 0.000 0.962 236 S CA 0.207 58.036 58.200 -0.618 0.000 0.921 236 S CB 0.261 62.889 63.200 -0.953 0.000 0.789 236 S HN 0.339 nan 8.310 nan 0.000 0.497 237 G N 1.143 109.800 108.800 -0.237 0.000 2.675 237 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 237 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 237 G C 0.429 175.221 174.900 -0.179 0.000 1.215 237 G CA -0.223 44.770 45.100 -0.178 0.000 0.777 237 G HN 0.975 nan 8.290 nan 0.000 0.638 238 S N -0.169 115.444 115.700 -0.145 0.000 2.400 238 S HA -0.124 4.346 4.470 -0.000 0.000 0.232 238 S C 1.599 176.120 174.600 -0.132 0.000 1.025 238 S CA 2.204 60.335 58.200 -0.115 0.000 0.993 238 S CB -0.081 63.061 63.200 -0.097 0.000 0.808 238 S HN 0.703 nan 8.310 nan 0.000 0.478 239 E N 1.288 121.327 120.200 -0.268 0.000 2.442 239 E HA 0.262 4.612 4.350 -0.000 0.000 0.195 239 E C 1.936 178.278 176.600 -0.430 0.000 1.030 239 E CA 0.488 56.673 56.400 -0.358 0.000 0.869 239 E CB -0.672 28.719 29.700 -0.514 0.000 0.857 239 E HN 0.625 nan 8.360 nan 0.000 0.505 240 G N 0.376 108.944 108.800 -0.388 0.000 2.559 240 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 240 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 240 G C 1.533 176.360 174.900 -0.123 0.000 1.126 240 G CA 0.388 45.362 45.100 -0.210 0.000 0.778 240 G HN 0.282 nan 8.290 nan 0.000 0.543 241 V N 0.353 120.188 119.914 -0.132 0.000 3.026 241 V HA -0.119 4.000 4.120 -0.000 0.000 0.265 241 V C 2.408 178.343 176.094 -0.265 0.000 1.121 241 V CA 1.832 63.991 62.300 -0.236 0.000 1.142 241 V CB -0.302 31.387 31.823 -0.223 0.000 0.730 241 V HN 0.556 nan 8.190 nan 0.000 0.503 242 E N -0.251 119.875 120.200 -0.123 0.000 2.267 242 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 242 E C 2.032 178.578 176.600 -0.090 0.000 0.998 242 E CA 1.180 57.558 56.400 -0.037 0.000 0.830 242 E CB -0.183 29.579 29.700 0.102 0.000 0.751 242 E HN 0.583 nan 8.360 nan 0.000 0.491 243 L N 0.846 121.915 121.223 -0.256 0.000 2.349 243 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 243 L C 2.527 179.387 176.870 -0.016 0.000 1.130 243 L CA 0.511 55.064 54.840 -0.479 0.000 0.791 243 L CB -0.634 40.919 42.059 -0.843 0.000 0.918 243 L HN 0.165 nan 8.230 nan 0.000 0.444 244 V N -3.759 116.133 119.914 -0.037 0.000 2.594 244 V HA -0.275 3.845 4.120 -0.000 0.000 0.253 244 V C 2.204 178.457 176.094 0.265 0.000 1.069 244 V CA 1.453 63.821 62.300 0.113 0.000 1.082 244 V CB -0.592 31.175 31.823 -0.092 0.000 0.680 244 V HN 0.403 nan 8.190 nan 0.000 0.469 245 M N -1.440 118.317 119.600 0.260 0.000 2.374 245 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 245 M C 1.870 178.449 176.300 0.464 0.000 1.067 245 M CA 1.766 57.267 55.300 0.335 0.000 1.103 245 M CB -0.332 32.468 32.600 0.334 0.000 1.402 245 M HN 0.509 nan 8.290 nan 0.000 0.444 246 W N 0.274 121.712 121.300 0.230 0.000 2.465 246 W HA -0.033 4.627 4.660 -0.000 0.000 0.268 246 W C 1.767 178.421 176.519 0.226 0.000 1.242 246 W CA 0.728 58.219 57.345 0.244 0.000 1.248 246 W CB -0.842 28.839 29.460 0.368 0.000 1.118 246 W HN 0.186 nan 8.180 nan 0.000 0.587 247 L N -0.616 120.894 121.223 0.477 0.000 2.217 247 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 247 L C 2.081 179.148 176.870 0.328 0.000 1.107 247 L CA 0.766 55.838 54.840 0.387 0.000 0.783 247 L CB -0.461 41.817 42.059 0.365 0.000 0.919 247 L HN -0.085 nan 8.230 nan 0.000 0.442 248 I N -0.766 119.928 120.570 0.207 0.000 2.202 248 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 248 I C 2.646 178.750 176.117 -0.020 0.000 1.091 248 I CA 1.149 62.463 61.300 0.023 0.000 1.368 248 I CB -0.271 37.677 38.000 -0.087 0.000 1.058 248 I HN 0.339 nan 8.210 nan 0.000 0.410 249 M N 0.928 120.552 119.600 0.039 0.000 2.086 249 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 249 M C 2.474 178.789 176.300 0.025 0.000 1.067 249 M CA 1.927 57.231 55.300 0.007 0.000 1.116 249 M CB -0.510 32.092 32.600 0.003 0.000 1.348 249 M HN 0.056 nan 8.290 nan 0.000 0.407 250 R N 0.536 121.102 120.500 0.109 0.000 2.091 250 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 250 R C 2.175 178.555 176.300 0.134 0.000 1.136 250 R CA 2.196 58.386 56.100 0.149 0.000 0.959 250 R CB -1.622 28.821 30.300 0.239 0.000 0.856 250 R HN 0.567 nan 8.270 nan 0.000 0.437 251 G N -0.930 107.916 108.800 0.076 0.000 2.498 251 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 251 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 251 G C 1.277 176.026 174.900 -0.252 0.000 1.119 251 G CA 0.652 45.549 45.100 -0.338 0.000 0.766 251 G HN 0.473 nan 8.290 nan 0.000 0.552 252 A N -0.494 122.241 122.820 -0.140 0.000 2.208 252 A HA 0.530 4.850 4.320 -0.000 0.000 0.209 252 A C 0.960 178.498 177.584 -0.077 0.000 1.161 252 A CA -0.007 51.955 52.037 -0.124 0.000 0.782 252 A CB 0.025 18.957 19.000 -0.114 0.000 0.816 252 A HN 0.309 nan 8.150 nan 0.000 0.477 253 L N 0.905 122.097 121.223 -0.053 0.000 2.344 253 L HA 0.368 4.708 4.340 -0.000 0.000 0.272 253 L C -1.986 174.871 176.870 -0.021 0.000 1.035 253 L CA -2.424 52.401 54.840 -0.026 0.000 0.807 253 L CB 1.498 43.551 42.059 -0.010 0.000 1.237 253 L HN 0.071 nan 8.230 nan 0.000 0.442 254 P HA 0.002 nan 4.420 nan 0.000 0.275 254 P C 0.252 177.563 177.300 0.018 0.000 1.270 254 P CA -0.272 62.827 63.100 -0.002 0.000 0.791 254 P CB 0.789 32.489 31.700 0.001 0.000 1.089 255 E N -0.165 120.050 120.200 0.025 0.000 2.058 255 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 255 E C -0.008 176.607 176.600 0.025 0.000 0.997 255 E CA 1.232 57.656 56.400 0.039 0.000 0.801 255 E CB 0.037 29.757 29.700 0.034 0.000 0.746 255 E HN 0.218 nan 8.360 nan 0.000 0.450 256 K N 1.231 121.639 120.400 0.014 0.000 2.253 256 K HA 0.213 4.533 4.320 -0.000 0.000 0.277 256 K C -0.208 176.393 176.600 0.002 0.000 1.053 256 K CA -0.366 55.924 56.287 0.005 0.000 0.892 256 K CB 1.362 33.864 32.500 0.004 0.000 1.102 256 K HN 0.057 nan 8.250 nan 0.000 0.469 257 V N 0.186 120.097 119.914 -0.005 0.000 3.001 257 V HA 0.666 4.786 4.120 -0.000 0.000 0.314 257 V C -0.442 175.639 176.094 -0.022 0.000 1.099 257 V CA -1.372 60.919 62.300 -0.014 0.000 0.989 257 V CB 2.260 34.071 31.823 -0.019 0.000 1.040 257 V HN 0.711 nan 8.190 nan 0.000 0.434 258 R N 1.839 122.322 120.500 -0.027 0.000 2.437 258 R HA 0.491 4.831 4.340 -0.000 0.000 0.310 258 R C -0.915 175.351 176.300 -0.057 0.000 0.955 258 R CA -0.351 55.730 56.100 -0.032 0.000 0.851 258 R CB 1.331 31.620 30.300 -0.017 0.000 1.161 258 R HN 1.007 nan 8.270 nan 0.000 0.446 259 D N 6.645 127.007 120.400 -0.063 0.000 2.339 259 D HA 0.047 4.687 4.640 -0.000 0.000 0.241 259 D C 0.811 177.058 176.300 -0.087 0.000 1.183 259 D CA -0.327 53.619 54.000 -0.090 0.000 0.859 259 D CB 1.139 41.888 40.800 -0.085 0.000 1.067 259 D HN 0.556 nan 8.370 nan 0.000 0.484 260 L N 1.583 122.729 121.223 -0.129 0.000 2.270 260 L HA 0.092 4.432 4.340 -0.000 0.000 0.210 260 L C 0.279 177.129 176.870 -0.033 0.000 1.104 260 L CA 0.489 55.256 54.840 -0.121 0.000 0.804 260 L CB -0.264 41.635 42.059 -0.266 0.000 0.937 260 L HN 0.481 nan 8.230 nan 0.000 0.450 261 Y N -0.932 119.226 120.300 -0.237 0.000 2.521 261 Y HA 0.345 4.895 4.550 -0.000 0.000 0.328 261 Y C -1.371 174.435 175.900 -0.156 0.000 1.151 261 Y CA -0.810 57.175 58.100 -0.190 0.000 1.054 261 Y CB 1.885 40.196 38.460 -0.248 0.000 1.338 261 Y HN -0.308 nan 8.280 nan 0.000 0.453 262 T N 6.223 120.273 114.554 -0.840 0.000 2.991 262 T HA 0.416 4.765 4.350 -0.000 0.000 0.303 262 T C -1.993 172.320 174.700 -0.645 0.000 1.015 262 T CA -0.474 61.267 62.100 -0.598 0.000 1.007 262 T CB 1.016 69.722 68.868 -0.270 0.000 1.034 262 T HN 0.499 nan 8.240 nan 0.000 0.446 263 F N 3.784 123.391 119.950 -0.573 0.000 2.518 263 F HA 0.711 5.238 4.527 -0.000 0.000 0.323 263 F C -1.625 174.153 175.800 -0.036 0.000 1.129 263 F CA -0.945 56.863 58.000 -0.321 0.000 0.920 263 F CB 1.267 40.081 39.000 -0.310 0.000 1.160 263 F HN 0.652 nan 8.300 nan 0.000 0.440 264 Y N 5.965 125.852 120.300 -0.688 0.000 2.406 264 Y HA 0.479 5.029 4.550 -0.000 0.000 0.340 264 Y C -1.563 173.937 175.900 -0.666 0.000 0.975 264 Y CA -0.695 57.083 58.100 -0.537 0.000 1.056 264 Y CB 1.142 39.453 38.460 -0.247 0.000 1.210 264 Y HN 0.796 nan 8.280 nan 0.000 0.448 265 H N 5.437 123.816 119.070 -1.152 0.000 2.974 265 H HA 0.690 5.246 4.556 -0.000 0.000 0.366 265 H C -2.016 172.921 175.328 -0.651 0.000 1.155 265 H CA -0.648 54.928 56.048 -0.788 0.000 1.186 265 H CB 1.464 30.830 29.762 -0.660 0.000 1.799 265 H HN 0.661 nan 8.280 nan 0.000 0.541 266 I N 6.375 126.363 120.570 -0.971 0.000 2.499 266 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 266 I C -2.647 173.049 176.117 -0.703 0.000 1.048 266 I CA -1.806 59.120 61.300 -0.623 0.000 1.062 266 I CB 2.509 40.288 38.000 -0.369 0.000 1.238 266 I HN 0.486 nan 8.210 nan 0.000 0.426 267 P HA 0.624 nan 4.420 nan 0.000 0.288 267 P C -1.576 175.699 177.300 -0.042 0.000 1.300 267 P CA -0.974 62.020 63.100 -0.176 0.000 0.910 267 P CB 2.425 34.087 31.700 -0.065 0.000 1.256 268 A N 0.310 123.177 122.820 0.079 0.000 2.702 268 A HA 0.608 4.928 4.320 -0.000 0.000 0.305 268 A C 0.496 178.237 177.584 0.262 0.000 1.213 268 A CA -0.005 52.159 52.037 0.212 0.000 0.745 268 A CB 0.066 19.224 19.000 0.263 0.000 1.161 268 A HN 0.654 nan 8.150 nan 0.000 0.445 269 S N 1.968 117.864 115.700 0.326 0.000 4.140 269 S HA -0.258 4.212 4.470 -0.000 0.000 0.618 269 S C 1.098 175.777 174.600 0.131 0.000 1.896 269 S CA 1.652 59.988 58.200 0.226 0.000 4.240 269 S CB -1.155 62.191 63.200 0.244 0.000 0.208 269 S HN 0.866 nan 8.310 nan 0.000 0.487 270 N N 2.091 120.850 118.700 0.098 0.000 2.280 270 N HA 0.169 4.909 4.740 -0.000 0.000 0.192 270 N C 0.429 175.978 175.510 0.065 0.000 1.109 270 N CA 0.970 54.070 53.050 0.084 0.000 0.855 270 N CB 0.682 39.239 38.487 0.118 0.000 0.974 270 N HN 0.865 nan 8.380 nan 0.000 0.482 271 T N -2.468 112.090 114.554 0.006 0.000 2.919 271 T HA 0.751 5.101 4.350 -0.000 0.000 0.282 271 T C -0.519 174.152 174.700 -0.050 0.000 1.020 271 T CA -0.899 61.172 62.100 -0.048 0.000 0.994 271 T CB 2.410 71.136 68.868 -0.236 0.000 1.180 271 T HN -0.021 nan 8.240 nan 0.000 0.566 272 A N 1.253 124.031 122.820 -0.069 0.000 2.271 272 A HA 0.692 5.012 4.320 -0.000 0.000 0.317 272 A C -0.515 176.961 177.584 -0.179 0.000 1.245 272 A CA -0.843 51.079 52.037 -0.192 0.000 0.857 272 A CB 0.194 19.142 19.000 -0.086 0.000 1.175 272 A HN 0.979 nan 8.150 nan 0.000 0.512 273 L N 3.147 124.220 121.223 -0.249 0.000 2.307 273 L HA 0.797 5.137 4.340 -0.000 0.000 0.282 273 L C 0.324 177.124 176.870 -0.118 0.000 1.051 273 L CA -0.019 54.768 54.840 -0.089 0.000 0.804 273 L CB 1.473 43.553 42.059 0.035 0.000 1.197 273 L HN 0.728 nan 8.230 nan 0.000 0.431 274 G N 3.196 112.079 108.800 0.138 0.000 2.563 274 G HA2 0.822 4.782 3.960 -0.000 0.000 0.302 274 G HA3 0.822 4.782 3.960 -0.000 0.000 0.302 274 G C -1.902 173.122 174.900 0.207 0.000 1.301 274 G CA -0.215 45.034 45.100 0.249 0.000 0.965 274 G HN 0.934 nan 8.290 nan 0.000 0.480 275 A N 1.511 124.353 122.820 0.038 0.000 2.540 275 A HA 0.844 5.164 4.320 -0.000 0.000 0.297 275 A C -0.538 176.910 177.584 -0.227 0.000 1.056 275 A CA -0.408 51.523 52.037 -0.178 0.000 0.700 275 A CB 1.482 20.241 19.000 -0.402 0.000 1.280 275 A HN 1.830 nan 8.150 nan 0.000 0.398 276 M N 0.968 120.382 119.600 -0.311 0.000 2.682 276 M HA 0.792 5.272 4.480 -0.000 0.000 0.272 276 M C -2.120 173.988 176.300 -0.318 0.000 1.232 276 M CA -0.633 54.501 55.300 -0.277 0.000 0.849 276 M CB 1.718 34.185 32.600 -0.222 0.000 1.695 276 M HN 0.442 nan 8.290 nan 0.000 0.481 277 I N 2.347 122.741 120.570 -0.294 0.000 2.436 277 I HA 0.570 4.740 4.170 -0.000 0.000 0.289 277 I C -1.302 174.632 176.117 -0.306 0.000 1.010 277 I CA -0.619 60.446 61.300 -0.393 0.000 1.098 277 I CB 2.055 39.672 38.000 -0.640 0.000 1.266 277 I HN 0.581 nan 8.210 nan 0.000 0.434 278 L N 6.178 127.247 121.223 -0.258 0.000 2.381 278 L HA 0.615 4.954 4.340 -0.000 0.000 0.268 278 L C -0.695 176.094 176.870 -0.135 0.000 0.997 278 L CA -0.593 54.146 54.840 -0.167 0.000 0.818 278 L CB 2.224 44.210 42.059 -0.122 0.000 1.310 278 L HN 0.561 nan 8.230 nan 0.000 0.416 279 Q N 1.948 121.699 119.800 -0.081 0.000 2.416 279 Q HA 0.433 4.772 4.340 -0.000 0.000 0.281 279 Q C -2.632 173.361 176.000 -0.012 0.000 1.067 279 Q CA -2.027 53.758 55.803 -0.030 0.000 0.809 279 Q CB 3.140 31.888 28.738 0.017 0.000 1.418 279 Q HN 0.262 nan 8.270 nan 0.000 0.411 280 P HA -0.042 nan 4.420 nan 0.000 0.267 280 P C 0.154 177.461 177.300 0.012 0.000 1.205 280 P CA 0.383 63.486 63.100 0.006 0.000 0.765 280 P CB 0.665 32.372 31.700 0.013 0.000 0.828 281 E N 2.783 122.987 120.200 0.007 0.000 2.114 281 E HA -0.298 4.051 4.350 -0.000 0.000 0.199 281 E C 1.469 178.078 176.600 0.016 0.000 1.008 281 E CA 1.553 57.958 56.400 0.009 0.000 0.810 281 E CB -0.143 29.560 29.700 0.005 0.000 0.739 281 E HN 0.487 nan 8.360 nan 0.000 0.456 282 E N -1.132 119.078 120.200 0.017 0.000 2.097 282 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 282 E C 1.600 178.216 176.600 0.027 0.000 1.000 282 E CA 1.827 58.239 56.400 0.020 0.000 0.804 282 E CB 0.005 29.716 29.700 0.018 0.000 0.740 282 E HN 0.470 nan 8.360 nan 0.000 0.454 283 T N -3.071 111.503 114.554 0.033 0.000 3.091 283 T HA 0.505 4.855 4.350 -0.000 0.000 0.277 283 T C 0.410 175.146 174.700 0.060 0.000 0.996 283 T CA 0.093 62.220 62.100 0.045 0.000 0.897 283 T CB 0.606 69.503 68.868 0.048 0.000 1.109 283 T HN 0.148 nan 8.240 nan 0.000 0.534 284 A N 0.951 123.802 122.820 0.053 0.000 2.521 284 A HA 0.617 4.937 4.320 -0.000 0.000 0.237 284 A C 1.028 178.664 177.584 0.086 0.000 1.087 284 A CA 0.231 52.307 52.037 0.065 0.000 0.777 284 A CB -0.497 18.524 19.000 0.034 0.000 1.035 284 A HN 0.648 nan 8.150 nan 0.000 0.510 285 G N -0.899 107.975 108.800 0.123 0.000 2.702 285 G HA2 0.520 4.480 3.960 -0.000 0.000 0.254 285 G HA3 0.520 4.480 3.960 -0.000 0.000 0.254 285 G C -0.194 174.767 174.900 0.102 0.000 1.380 285 G CA -0.154 45.032 45.100 0.142 0.000 1.042 285 G HN 0.754 nan 8.290 nan 0.000 0.557 286 T N 2.429 117.048 114.554 0.109 0.000 2.869 286 T HA 0.454 4.804 4.350 -0.000 0.000 0.295 286 T C -2.016 172.723 174.700 0.066 0.000 0.987 286 T CA -0.432 61.712 62.100 0.074 0.000 1.109 286 T CB 1.390 70.299 68.868 0.069 0.000 0.932 286 T HN 0.180 nan 8.240 nan 0.000 0.518 287 P HA 0.203 nan 4.420 nan 0.000 0.271 287 P C -0.289 177.030 177.300 0.032 0.000 1.233 287 P CA -0.419 62.690 63.100 0.016 0.000 0.789 287 P CB 0.462 32.169 31.700 0.012 0.000 0.951 288 L N 0.652 121.893 121.223 0.029 0.000 2.439 288 L HA 0.369 4.709 4.340 -0.000 0.000 0.259 288 L C 0.795 177.699 176.870 0.056 0.000 1.129 288 L CA -0.448 54.410 54.840 0.029 0.000 0.803 288 L CB 0.293 42.326 42.059 -0.045 0.000 1.161 288 L HN 0.251 nan 8.230 nan 0.000 0.462 289 E N 2.190 122.415 120.200 0.042 0.000 2.145 289 E HA 0.382 4.732 4.350 -0.000 0.000 0.262 289 E C -2.170 174.462 176.600 0.054 0.000 0.883 289 E CA -1.646 54.783 56.400 0.049 0.000 0.748 289 E CB 1.285 31.006 29.700 0.035 0.000 1.140 289 E HN 0.361 nan 8.360 nan 0.000 0.417 290 P HA 0.356 nan 4.420 nan 0.000 0.276 290 P C 0.512 177.907 177.300 0.158 0.000 1.244 290 P CA -0.476 62.685 63.100 0.102 0.000 0.801 290 P CB 1.655 33.414 31.700 0.098 0.000 1.006 291 R N 0.033 120.595 120.500 0.102 0.000 2.119 291 R HA 0.074 4.413 4.340 -0.000 0.000 0.222 291 R C 0.399 176.708 176.300 0.015 0.000 1.088 291 R CA 1.027 57.180 56.100 0.089 0.000 0.984 291 R CB 0.231 30.549 30.300 0.029 0.000 0.884 291 R HN 0.439 nan 8.270 nan 0.000 0.447 292 K N 0.220 120.615 120.400 -0.007 0.000 2.427 292 K HA 0.382 4.702 4.320 -0.000 0.000 0.252 292 K C -1.679 174.921 176.600 -0.002 0.000 0.931 292 K CA -0.679 55.562 56.287 -0.077 0.000 0.793 292 K CB 3.043 35.505 32.500 -0.062 0.000 1.211 292 K HN -0.178 nan 8.250 nan 0.000 0.426 293 V N 4.042 123.960 119.914 0.007 0.000 2.577 293 V HA 0.457 4.576 4.120 -0.000 0.000 0.303 293 V C -0.684 175.497 176.094 0.145 0.000 1.042 293 V CA -0.756 61.635 62.300 0.151 0.000 0.872 293 V CB 1.783 33.799 31.823 0.322 0.000 0.998 293 V HN 0.725 nan 8.190 nan 0.000 0.423 294 M N 4.557 124.224 119.600 0.112 0.000 2.022 294 M HA 0.475 4.955 4.480 -0.000 0.000 0.298 294 M C -0.173 176.170 176.300 0.072 0.000 0.909 294 M CA -0.214 55.127 55.300 0.068 0.000 0.914 294 M CB 1.634 34.277 32.600 0.072 0.000 1.486 294 M HN 0.704 nan 8.290 nan 0.000 0.415 295 S N 1.546 117.279 115.700 0.054 0.000 2.747 295 S HA 1.029 5.499 4.470 -0.000 0.000 0.300 295 S C 0.223 174.766 174.600 -0.096 0.000 1.121 295 S CA -0.208 58.064 58.200 0.120 0.000 0.995 295 S CB 2.310 65.748 63.200 0.396 0.000 1.113 295 S HN 1.139 nan 8.310 nan 0.000 0.547 296 G N -0.556 108.187 108.800 -0.094 0.000 2.528 296 G HA2 0.022 3.981 3.960 -0.000 0.000 0.681 296 G HA3 0.022 3.981 3.960 -0.000 0.000 0.681 296 G C -0.097 174.775 174.900 -0.048 0.000 1.340 296 G CA -0.508 44.416 45.100 -0.293 0.000 0.855 296 G HN 0.851 nan 8.290 nan 0.000 0.649 297 H N 0.545 119.523 119.070 -0.153 0.000 2.422 297 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 297 H C 2.748 178.035 175.328 -0.068 0.000 1.098 297 H CA 2.044 58.044 56.048 -0.081 0.000 1.315 297 H CB 0.297 30.019 29.762 -0.067 0.000 1.382 297 H HN 0.599 nan 8.280 nan 0.000 0.523 298 S N -0.110 115.601 115.700 0.018 0.000 2.631 298 S HA 0.157 4.626 4.470 -0.000 0.000 0.217 298 S C 0.632 175.222 174.600 -0.017 0.000 0.958 298 S CA -0.256 57.940 58.200 -0.006 0.000 0.920 298 S CB -0.040 63.153 63.200 -0.012 0.000 0.776 298 S HN 0.123 nan 8.310 nan 0.000 0.517 299 L N 0.000 121.206 121.223 -0.028 0.000 2.949 299 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 299 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 299 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502