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 1ycg_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQPVAITDGI YWVGAVDWNI RYFHGPAFST HRGTTYNAYL IVDDKTALVD DATA SEQUENCE TVYEPFKEEL IAKLKQIKDP VKLDYLVVNH TESDHAGAFP AIMELCPDAH DATA SEQUENCE VLCTQRAFDS LKAHYSHIDF NYTIVKTGTS VSLGKRSLTF IEAPMLHWPD DATA SEQUENCE SMFTYVPEEA LLLPNDAFGQ HIATSVRFDD QVDAGLIMDE AAKYYANILM DATA SEQUENCE PFSNLITKKL DEIQKINLAI KTIAPSHGII WRKDPGRIIE AYARWAEGQG DATA SEQUENCE KAKAVIAYDT MWLSTEKMAH ALMDGLVAGG CEVKLFKLSV SDRNDVIKEI DATA SEQUENCE LDARAVLVGS PTINNDILPV VSPLLDDLVG LRPKNKVGLA FGAYGWGGGA DATA SEQUENCE QKILEERLKA AKIELIAEPG PTVQWVPRGE DLQRCYELGR KIAARIAD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.664 174.600 0.106 0.000 1.055 2 S CA 0.000 58.276 58.200 0.126 0.000 1.107 2 S CB 0.000 63.259 63.200 0.098 0.000 0.593 3 Q N 2.253 122.135 119.800 0.138 0.000 2.243 3 Q HA 0.649 4.989 4.340 -0.000 0.000 0.252 3 Q C -2.916 173.196 176.000 0.188 0.000 0.909 3 Q CA -1.926 53.950 55.803 0.121 0.000 0.922 3 Q CB 0.796 29.602 28.738 0.113 0.000 1.215 3 Q HN 0.162 nan 8.270 nan 0.000 0.427 4 P HA 0.102 nan 4.420 nan 0.000 0.272 4 P C -1.124 176.371 177.300 0.324 0.000 1.230 4 P CA -0.385 62.819 63.100 0.172 0.000 0.788 4 P CB 0.812 32.503 31.700 -0.016 0.000 0.949 5 V N 1.143 121.360 119.914 0.506 0.000 2.531 5 V HA 0.557 4.677 4.120 -0.000 0.000 0.301 5 V C 0.013 176.429 176.094 0.536 0.000 1.034 5 V CA -0.971 61.603 62.300 0.456 0.000 0.865 5 V CB 1.542 33.563 31.823 0.331 0.000 0.995 5 V HN 0.641 nan 8.190 nan 0.000 0.424 6 A N 4.864 127.971 122.820 0.478 0.000 2.409 6 A HA 0.562 4.882 4.320 -0.000 0.000 0.267 6 A C 0.847 178.566 177.584 0.225 0.000 1.127 6 A CA -0.097 52.110 52.037 0.284 0.000 0.795 6 A CB 0.046 19.155 19.000 0.181 0.000 1.061 6 A HN 0.857 nan 8.150 nan 0.000 0.502 7 I N 1.019 121.679 120.570 0.149 0.000 2.852 7 I HA 0.060 4.230 4.170 -0.000 0.000 0.264 7 I C 1.119 177.225 176.117 -0.018 0.000 1.179 7 I CA 1.287 62.696 61.300 0.182 0.000 1.480 7 I CB 0.228 38.338 38.000 0.183 0.000 1.111 7 I HN 0.724 nan 8.210 nan 0.000 0.441 8 T N -0.048 114.443 114.554 -0.105 0.000 2.774 8 T HA 0.029 4.379 4.350 -0.000 0.000 0.325 8 T C -1.791 172.776 174.700 -0.222 0.000 1.753 8 T CA -0.902 61.117 62.100 -0.134 0.000 1.024 8 T CB 0.910 69.710 68.868 -0.114 0.000 1.628 8 T HN 0.335 nan 8.240 nan 0.000 0.497 9 D N 1.320 121.623 120.400 -0.161 0.000 2.583 9 D HA 0.270 4.910 4.640 -0.000 0.000 0.232 9 D C 1.308 177.487 176.300 -0.202 0.000 1.128 9 D CA 1.097 55.000 54.000 -0.161 0.000 0.859 9 D CB 0.276 41.041 40.800 -0.058 0.000 1.169 9 D HN 1.449 nan 8.370 nan 0.000 0.481 10 G N 2.481 111.127 108.800 -0.258 0.000 2.234 10 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 10 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 10 G C 0.377 175.157 174.900 -0.199 0.000 0.987 10 G CA 0.298 45.328 45.100 -0.116 0.000 0.625 10 G HN 0.652 nan 8.290 nan 0.000 0.532 11 I N 0.650 120.967 120.570 -0.423 0.000 2.411 11 I HA 0.538 4.708 4.170 -0.000 0.000 0.284 11 I C -0.559 175.354 176.117 -0.340 0.000 1.012 11 I CA -0.981 60.183 61.300 -0.227 0.000 1.119 11 I CB 1.128 39.062 38.000 -0.111 0.000 1.261 11 I HN 0.029 nan 8.210 nan 0.000 0.448 12 Y N 3.795 124.203 120.300 0.180 0.000 2.524 12 Y HA 0.348 4.898 4.550 -0.000 0.000 0.344 12 Y C -0.416 175.648 175.900 0.273 0.000 1.012 12 Y CA -0.768 57.462 58.100 0.216 0.000 1.068 12 Y CB 1.799 40.342 38.460 0.139 0.000 1.249 12 Y HN 0.546 nan 8.280 nan 0.000 0.468 13 W N 3.536 125.003 121.300 0.278 0.000 2.338 13 W HA 0.511 5.171 4.660 -0.000 0.000 0.307 13 W C -0.377 176.146 176.519 0.007 0.000 1.167 13 W CA -0.915 56.462 57.345 0.052 0.000 1.208 13 W CB 1.133 30.602 29.460 0.014 0.000 1.228 13 W HN 0.318 nan 8.180 nan 0.000 0.499 14 V N 4.679 124.097 119.914 -0.827 0.000 3.017 14 V HA 0.508 4.628 4.120 -0.000 0.000 0.354 14 V C 0.692 176.184 176.094 -1.003 0.000 1.389 14 V CA 0.058 61.914 62.300 -0.741 0.000 1.163 14 V CB -0.582 31.051 31.823 -0.317 0.000 1.178 14 V HN 0.701 nan 8.190 nan 0.000 0.547 15 G N 0.542 108.264 108.800 -1.797 0.000 2.516 15 G HA2 0.709 4.669 3.960 -0.000 0.000 0.276 15 G HA3 0.709 4.669 3.960 -0.000 0.000 0.276 15 G C -0.159 174.319 174.900 -0.705 0.000 1.390 15 G CA -0.088 44.397 45.100 -1.024 0.000 1.050 15 G HN 1.227 nan 8.290 nan 0.000 0.519 16 A N -1.728 121.007 122.820 -0.141 0.000 2.435 16 A HA 0.643 4.963 4.320 -0.000 0.000 0.304 16 A C -0.923 176.678 177.584 0.028 0.000 1.064 16 A CA -0.456 51.614 52.037 0.056 0.000 0.727 16 A CB 1.999 21.103 19.000 0.174 0.000 1.284 16 A HN 0.851 nan 8.150 nan 0.000 0.415 17 V N 2.134 122.088 119.914 0.066 0.000 2.407 17 V HA 0.302 4.422 4.120 -0.000 0.000 0.278 17 V C -0.481 175.449 176.094 -0.275 0.000 1.037 17 V CA -0.291 61.888 62.300 -0.201 0.000 0.900 17 V CB 1.495 33.190 31.823 -0.213 0.000 0.983 17 V HN 0.866 nan 8.190 nan 0.000 0.459 18 D N 3.828 123.922 120.400 -0.510 0.000 2.505 18 D HA 0.204 4.844 4.640 -0.000 0.000 0.242 18 D C 0.487 176.706 176.300 -0.135 0.000 1.136 18 D CA -0.399 53.444 54.000 -0.262 0.000 0.954 18 D CB 0.511 41.043 40.800 -0.447 0.000 1.002 18 D HN 0.534 nan 8.370 nan 0.000 0.512 19 W N 1.885 123.222 121.300 0.062 0.000 2.358 19 W HA -0.078 4.582 4.660 -0.000 0.000 0.303 19 W C 1.733 178.282 176.519 0.050 0.000 1.208 19 W CA 0.287 57.657 57.345 0.042 0.000 1.274 19 W CB -0.052 29.445 29.460 0.061 0.000 1.138 19 W HN 0.326 nan 8.180 nan 0.000 0.515 20 N N 0.117 119.017 118.700 0.334 0.000 2.353 20 N HA 0.051 4.791 4.740 -0.000 0.000 0.185 20 N C 0.371 175.983 175.510 0.169 0.000 1.098 20 N CA 0.247 53.435 53.050 0.230 0.000 0.872 20 N CB -0.124 38.496 38.487 0.221 0.000 0.970 20 N HN 0.149 nan 8.380 nan 0.000 0.467 21 I N 1.511 122.175 120.570 0.156 0.000 2.648 21 I HA -0.041 4.129 4.170 -0.000 0.000 0.284 21 I C 0.927 177.054 176.117 0.018 0.000 1.153 21 I CA 0.074 61.448 61.300 0.124 0.000 1.426 21 I CB 0.703 38.787 38.000 0.140 0.000 1.381 21 I HN -0.140 nan 8.210 nan 0.000 0.571 22 R N 5.477 125.971 120.500 -0.010 0.000 2.394 22 R HA 0.212 4.552 4.340 -0.000 0.000 0.220 22 R C -1.179 174.782 176.300 -0.564 0.000 0.887 22 R CA 0.223 56.174 56.100 -0.249 0.000 1.034 22 R CB 0.323 30.488 30.300 -0.225 0.000 1.179 22 R HN 0.558 nan 8.270 nan 0.000 0.561 23 Y N -0.673 119.652 120.300 0.041 0.000 2.386 23 Y HA 0.393 4.943 4.550 -0.000 0.000 0.334 23 Y C -0.661 175.298 175.900 0.097 0.000 1.002 23 Y CA -1.096 57.032 58.100 0.048 0.000 1.068 23 Y CB 1.706 40.183 38.460 0.030 0.000 1.203 23 Y HN -0.201 nan 8.280 nan 0.000 0.443 24 F N 2.132 122.084 119.950 0.003 0.000 2.483 24 F HA 0.440 4.967 4.527 -0.000 0.000 0.329 24 F C 0.499 176.288 175.800 -0.018 0.000 1.064 24 F CA -0.406 57.488 58.000 -0.177 0.000 0.986 24 F CB 0.846 39.506 39.000 -0.566 0.000 1.218 24 F HN 0.743 nan 8.300 nan 0.000 0.484 25 H N 2.454 121.259 119.070 -0.441 0.000 2.756 25 H HA -0.178 4.378 4.556 -0.000 0.000 0.315 25 H C 0.830 176.116 175.328 -0.070 0.000 1.210 25 H CA 0.098 56.021 56.048 -0.207 0.000 1.150 25 H CB -1.234 28.522 29.762 -0.010 0.000 1.463 25 H HN 1.113 nan 8.280 nan 0.000 0.427 26 G N -0.320 108.492 108.800 0.021 0.000 2.591 26 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.298 26 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.298 26 G C -1.408 173.534 174.900 0.071 0.000 1.195 26 G CA 0.412 45.534 45.100 0.037 0.000 0.989 26 G HN 0.379 nan 8.290 nan 0.000 0.551 27 P HA 0.241 nan 4.420 nan 0.000 0.221 27 P C 2.244 179.602 177.300 0.098 0.000 1.155 27 P CA 2.556 65.634 63.100 -0.036 0.000 0.812 27 P CB -0.317 31.325 31.700 -0.097 0.000 0.801 28 A N -0.359 122.544 122.820 0.138 0.000 1.906 28 A HA -0.230 4.090 4.320 -0.000 0.000 0.222 28 A C 0.933 178.664 177.584 0.245 0.000 1.282 28 A CA 1.623 53.775 52.037 0.193 0.000 0.675 28 A CB -1.661 17.500 19.000 0.269 0.000 0.838 28 A HN 0.278 nan 8.150 nan 0.000 0.469 29 F N 0.188 120.205 119.950 0.112 0.000 2.467 29 F HA 0.493 5.020 4.527 -0.000 0.000 0.336 29 F C 0.415 176.197 175.800 -0.029 0.000 1.123 29 F CA -0.369 57.635 58.000 0.007 0.000 0.964 29 F CB 1.670 40.613 39.000 -0.095 0.000 1.136 29 F HN 0.145 nan 8.300 nan 0.000 0.447 30 S N 2.786 118.226 115.700 -0.434 0.000 2.457 30 S HA 0.457 4.927 4.470 -0.000 0.000 0.289 30 S C -0.351 173.877 174.600 -0.620 0.000 1.163 30 S CA -0.413 57.467 58.200 -0.534 0.000 1.078 30 S CB 0.845 63.700 63.200 -0.574 0.000 0.987 30 S HN 0.716 nan 8.310 nan 0.000 0.482 31 T N 1.498 115.785 114.554 -0.445 0.000 3.149 31 T HA 0.335 4.685 4.350 -0.000 0.000 0.373 31 T C 0.734 175.264 174.700 -0.283 0.000 1.364 31 T CA -0.784 61.149 62.100 -0.278 0.000 1.110 31 T CB -0.086 68.656 68.868 -0.209 0.000 1.127 31 T HN 0.718 nan 8.240 nan 0.000 0.576 32 H N 2.625 121.609 119.070 -0.144 0.000 2.460 32 H HA -0.034 4.521 4.556 -0.000 0.000 0.297 32 H C 1.342 176.636 175.328 -0.057 0.000 1.103 32 H CA 1.183 57.166 56.048 -0.109 0.000 1.292 32 H CB 0.256 29.973 29.762 -0.075 0.000 1.376 32 H HN 0.557 nan 8.280 nan 0.000 0.531 33 R N 0.227 120.759 120.500 0.052 0.000 2.662 33 R HA 0.299 4.639 4.340 -0.000 0.000 0.396 33 R C 0.742 177.018 176.300 -0.040 0.000 1.096 33 R CA 0.306 56.429 56.100 0.037 0.000 1.081 33 R CB 1.190 31.514 30.300 0.040 0.000 1.382 33 R HN 0.301 nan 8.270 nan 0.000 0.580 34 G N 0.859 109.614 108.800 -0.075 0.000 2.601 34 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.252 34 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.252 34 G C -0.110 174.630 174.900 -0.267 0.000 1.294 34 G CA 0.175 45.186 45.100 -0.149 0.000 0.912 34 G HN 0.346 nan 8.290 nan 0.000 0.574 35 T N -2.565 111.756 114.554 -0.389 0.000 2.653 35 T HA 0.809 5.159 4.350 -0.000 0.000 0.306 35 T C -0.244 174.094 174.700 -0.603 0.000 1.426 35 T CA 1.216 63.044 62.100 -0.454 0.000 1.008 35 T CB 1.129 69.682 68.868 -0.525 0.000 1.692 35 T HN 2.557 nan 8.240 nan 0.000 0.483 36 T N 0.024 114.249 114.554 -0.547 0.000 2.883 36 T HA 0.740 5.090 4.350 -0.000 0.000 0.296 36 T C -1.917 172.481 174.700 -0.502 0.000 1.117 36 T CA -0.611 61.162 62.100 -0.546 0.000 1.006 36 T CB 1.458 70.175 68.868 -0.251 0.000 1.191 36 T HN 0.516 nan 8.240 nan 0.000 0.508 37 Y N 1.255 121.562 120.300 0.011 0.000 2.447 37 Y HA 0.466 5.016 4.550 -0.000 0.000 0.325 37 Y C 0.152 176.059 175.900 0.013 0.000 0.976 37 Y CA -1.469 56.659 58.100 0.048 0.000 1.280 37 Y CB 0.743 39.203 38.460 -0.000 0.000 1.104 37 Y HN 0.560 nan 8.280 nan 0.000 0.486 38 N N 2.588 121.367 118.700 0.131 0.000 2.472 38 N HA 0.649 5.389 4.740 -0.000 0.000 0.277 38 N C -0.582 174.758 175.510 -0.283 0.000 1.081 38 N CA -0.218 52.822 53.050 -0.017 0.000 0.973 38 N CB 1.792 40.368 38.487 0.148 0.000 1.105 38 N HN 0.658 nan 8.380 nan 0.000 0.470 39 A N 2.203 124.620 122.820 -0.672 0.000 2.449 39 A HA 0.690 5.010 4.320 -0.000 0.000 0.302 39 A C -1.672 175.410 177.584 -0.836 0.000 1.048 39 A CA -0.628 51.099 52.037 -0.516 0.000 0.708 39 A CB 0.974 19.803 19.000 -0.284 0.000 1.274 39 A HN 0.563 nan 8.150 nan 0.000 0.410 40 Y N 0.663 120.965 120.300 0.003 0.000 2.409 40 Y HA 0.614 5.164 4.550 -0.000 0.000 0.343 40 Y C -0.359 175.579 175.900 0.064 0.000 0.973 40 Y CA -0.857 57.269 58.100 0.044 0.000 1.064 40 Y CB 2.113 40.614 38.460 0.069 0.000 1.207 40 Y HN 0.576 nan 8.280 nan 0.000 0.452 41 L N 4.975 126.332 121.223 0.224 0.000 2.298 41 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 41 L C -1.136 175.866 176.870 0.220 0.000 1.013 41 L CA -0.474 54.486 54.840 0.200 0.000 0.824 41 L CB 0.416 42.585 42.059 0.184 0.000 1.221 41 L HN 0.527 nan 8.230 nan 0.000 0.418 42 I N 6.190 126.862 120.570 0.169 0.000 2.307 42 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 42 I C -0.451 175.745 176.117 0.130 0.000 1.021 42 I CA -0.813 60.561 61.300 0.122 0.000 1.224 42 I CB 1.371 39.419 38.000 0.079 0.000 1.376 42 I HN 0.219 nan 8.210 nan 0.000 0.470 43 V N 5.950 125.945 119.914 0.135 0.000 2.465 43 V HA 0.427 4.547 4.120 -0.000 0.000 0.279 43 V C -0.014 176.135 176.094 0.092 0.000 1.045 43 V CA 0.067 62.447 62.300 0.132 0.000 0.938 43 V CB 1.389 33.320 31.823 0.180 0.000 0.986 43 V HN 0.747 nan 8.190 nan 0.000 0.467 44 D N 1.420 121.873 120.400 0.088 0.000 2.992 44 D HA 0.125 4.765 4.640 -0.000 0.000 0.349 44 D C 0.303 176.644 176.300 0.069 0.000 1.393 44 D CA -0.472 53.570 54.000 0.070 0.000 0.887 44 D CB 1.683 42.523 40.800 0.067 0.000 1.447 44 D HN 0.403 nan 8.370 nan 0.000 0.524 45 D N 0.065 120.502 120.400 0.061 0.000 2.203 45 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 45 D C 0.063 176.401 176.300 0.064 0.000 0.997 45 D CA 1.485 55.517 54.000 0.055 0.000 0.863 45 D CB 0.272 41.102 40.800 0.049 0.000 0.928 45 D HN 0.136 nan 8.370 nan 0.000 0.458 46 K N 0.255 120.711 120.400 0.093 0.000 2.397 46 K HA 0.325 4.645 4.320 -0.000 0.000 0.253 46 K C -0.417 176.270 176.600 0.145 0.000 0.932 46 K CA -0.476 55.877 56.287 0.110 0.000 0.795 46 K CB 2.385 34.985 32.500 0.167 0.000 1.159 46 K HN -0.080 nan 8.250 nan 0.000 0.424 47 T N -1.052 113.578 114.554 0.126 0.000 2.867 47 T HA 0.712 5.062 4.350 -0.000 0.000 0.282 47 T C -0.175 174.642 174.700 0.195 0.000 1.000 47 T CA -0.858 61.328 62.100 0.144 0.000 1.042 47 T CB 1.651 70.585 68.868 0.110 0.000 0.973 47 T HN 0.571 nan 8.240 nan 0.000 0.465 48 A N 2.700 125.646 122.820 0.211 0.000 2.365 48 A HA 0.768 5.088 4.320 -0.000 0.000 0.318 48 A C -0.977 176.724 177.584 0.195 0.000 1.091 48 A CA -0.970 51.218 52.037 0.252 0.000 0.763 48 A CB 1.415 20.581 19.000 0.276 0.000 1.248 48 A HN 0.950 nan 8.150 nan 0.000 0.442 49 L N 2.830 124.169 121.223 0.194 0.000 2.313 49 L HA 0.656 4.996 4.340 -0.000 0.000 0.283 49 L C -1.002 175.978 176.870 0.182 0.000 1.013 49 L CA -0.270 54.665 54.840 0.157 0.000 0.816 49 L CB 1.770 43.898 42.059 0.114 0.000 1.236 49 L HN 0.393 nan 8.230 nan 0.000 0.419 50 V N 5.489 125.517 119.914 0.189 0.000 2.348 50 V HA 0.450 4.570 4.120 -0.000 0.000 0.270 50 V C -0.614 175.588 176.094 0.180 0.000 1.037 50 V CA -0.509 61.919 62.300 0.212 0.000 0.872 50 V CB 0.389 32.362 31.823 0.250 0.000 1.002 50 V HN 0.941 nan 8.190 nan 0.000 0.464 51 D N 2.227 122.726 120.400 0.165 0.000 10.873 51 D HA -0.144 4.496 4.640 -0.000 0.000 0.355 51 D C 0.467 176.829 176.300 0.102 0.000 3.125 51 D CA 1.225 55.306 54.000 0.135 0.000 2.637 51 D CB 0.037 40.906 40.800 0.115 0.000 1.188 51 D HN 0.811 nan 8.370 nan 0.000 0.939 52 T N -2.938 111.682 114.554 0.111 0.000 2.747 52 T HA 0.766 5.116 4.350 -0.000 0.000 0.236 52 T C 0.361 175.105 174.700 0.073 0.000 1.046 52 T CA -0.290 61.852 62.100 0.071 0.000 1.054 52 T CB 0.826 69.740 68.868 0.076 0.000 2.287 52 T HN 0.397 nan 8.240 nan 0.000 0.523 53 V N -0.212 119.734 119.914 0.053 0.000 3.159 53 V HA 0.446 4.566 4.120 -0.000 0.000 0.308 53 V C -1.503 174.581 176.094 -0.018 0.000 1.190 53 V CA -1.245 61.083 62.300 0.046 0.000 1.037 53 V CB 2.131 33.993 31.823 0.065 0.000 1.060 53 V HN 0.805 nan 8.190 nan 0.000 0.437 54 Y N 2.093 122.154 120.300 -0.398 0.000 2.632 54 Y HA 0.040 4.590 4.550 -0.000 0.000 0.329 54 Y C 1.636 177.488 175.900 -0.081 0.000 1.174 54 Y CA 0.430 58.269 58.100 -0.436 0.000 1.469 54 Y CB 0.431 38.240 38.460 -1.086 0.000 1.242 54 Y HN 0.857 nan 8.280 nan 0.000 0.540 55 E N 6.399 126.385 120.200 -0.357 0.000 2.172 55 E HA -0.251 4.099 4.350 -0.000 0.000 0.213 55 E C -0.939 175.488 176.600 -0.288 0.000 1.051 55 E CA 2.445 58.669 56.400 -0.294 0.000 0.860 55 E CB -1.104 28.434 29.700 -0.270 0.000 0.755 55 E HN 0.657 nan 8.360 nan 0.000 0.462 56 P HA -0.111 nan 4.420 nan 0.000 0.226 56 P C 0.397 177.455 177.300 -0.403 0.000 1.146 56 P CA 1.104 63.982 63.100 -0.370 0.000 0.773 56 P CB -0.267 31.207 31.700 -0.376 0.000 0.772 57 F N -0.949 118.954 119.950 -0.078 0.000 2.654 57 F HA 0.192 4.719 4.527 -0.000 0.000 0.303 57 F C 1.907 177.696 175.800 -0.017 0.000 1.099 57 F CA -0.475 57.540 58.000 0.025 0.000 1.270 57 F CB -0.102 38.993 39.000 0.157 0.000 1.024 57 F HN -0.139 nan 8.300 nan 0.000 0.548 58 K N 0.395 120.822 120.400 0.045 0.000 2.113 58 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 58 K C 1.131 177.730 176.600 -0.002 0.000 1.047 58 K CA 2.137 58.426 56.287 0.004 0.000 0.928 58 K CB -0.370 32.103 32.500 -0.046 0.000 0.716 58 K HN 0.194 nan 8.250 nan 0.000 0.446 59 E N 1.180 121.372 120.200 -0.015 0.000 2.085 59 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 59 E C 2.129 178.733 176.600 0.008 0.000 0.994 59 E CA 1.492 57.883 56.400 -0.015 0.000 0.801 59 E CB -0.068 29.614 29.700 -0.030 0.000 0.743 59 E HN 0.348 nan 8.360 nan 0.000 0.453 60 E N 0.186 120.417 120.200 0.051 0.000 2.110 60 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 60 E C 2.101 178.700 176.600 -0.002 0.000 0.988 60 E CA 0.549 56.988 56.400 0.064 0.000 0.804 60 E CB -0.277 29.525 29.700 0.171 0.000 0.745 60 E HN 0.181 nan 8.360 nan 0.000 0.458 61 L N 1.110 122.328 121.223 -0.009 0.000 1.976 61 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 61 L C 2.246 179.076 176.870 -0.067 0.000 1.071 61 L CA 1.572 56.370 54.840 -0.070 0.000 0.746 61 L CB -0.708 41.322 42.059 -0.049 0.000 0.890 61 L HN 0.046 nan 8.230 nan 0.000 0.432 62 I N -0.183 120.360 120.570 -0.044 0.000 2.208 62 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 62 I C 2.603 178.696 176.117 -0.041 0.000 1.097 62 I CA 1.279 62.554 61.300 -0.043 0.000 1.363 62 I CB -0.707 37.270 38.000 -0.038 0.000 1.051 62 I HN 0.416 nan 8.210 nan 0.000 0.413 63 A N 0.626 123.427 122.820 -0.032 0.000 1.933 63 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 63 A C 2.335 179.897 177.584 -0.038 0.000 1.175 63 A CA 1.630 53.652 52.037 -0.025 0.000 0.628 63 A CB -0.409 18.587 19.000 -0.007 0.000 0.814 63 A HN 0.334 nan 8.150 nan 0.000 0.444 64 K N -0.582 119.784 120.400 -0.057 0.000 2.103 64 K HA 0.073 4.393 4.320 -0.000 0.000 0.204 64 K C 1.879 178.423 176.600 -0.093 0.000 1.052 64 K CA 0.918 57.156 56.287 -0.081 0.000 0.945 64 K CB -0.296 32.123 32.500 -0.135 0.000 0.722 64 K HN 0.463 nan 8.250 nan 0.000 0.443 65 L N 1.154 122.328 121.223 -0.082 0.000 2.017 65 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 65 L C 2.219 179.052 176.870 -0.063 0.000 1.073 65 L CA 1.471 56.270 54.840 -0.068 0.000 0.745 65 L CB -0.339 41.691 42.059 -0.049 0.000 0.894 65 L HN 0.128 nan 8.230 nan 0.000 0.432 66 K N -0.359 120.010 120.400 -0.052 0.000 2.280 66 K HA -0.213 4.107 4.320 -0.000 0.000 0.202 66 K C 2.047 178.616 176.600 -0.052 0.000 1.047 66 K CA 1.064 57.325 56.287 -0.043 0.000 0.942 66 K CB -0.064 32.417 32.500 -0.033 0.000 0.739 66 K HN 0.392 nan 8.250 nan 0.000 0.457 67 Q N -0.011 119.749 119.800 -0.067 0.000 2.369 67 Q HA -0.028 4.312 4.340 -0.000 0.000 0.206 67 Q C 1.636 177.565 176.000 -0.119 0.000 0.963 67 Q CA 0.503 56.260 55.803 -0.076 0.000 0.894 67 Q CB 0.329 29.025 28.738 -0.070 0.000 0.965 67 Q HN 0.246 nan 8.270 nan 0.000 0.475 68 I N -0.202 120.279 120.570 -0.148 0.000 2.494 68 I HA 0.021 4.191 4.170 -0.000 0.000 0.250 68 I C 0.469 176.532 176.117 -0.090 0.000 1.112 68 I CA 0.864 62.046 61.300 -0.197 0.000 1.438 68 I CB 0.041 37.892 38.000 -0.249 0.000 1.111 68 I HN -0.076 nan 8.210 nan 0.000 0.431 69 K N 1.197 121.564 120.400 -0.056 0.000 2.606 69 K HA 0.208 4.528 4.320 -0.000 0.000 0.259 69 K C -1.661 174.926 176.600 -0.022 0.000 1.001 69 K CA -0.224 56.048 56.287 -0.025 0.000 0.881 69 K CB 1.174 33.671 32.500 -0.004 0.000 1.288 69 K HN -0.160 nan 8.250 nan 0.000 0.452 70 D N 5.449 125.837 120.400 -0.019 0.000 2.427 70 D HA 0.632 5.271 4.640 -0.000 0.000 0.226 70 D C -2.416 173.877 176.300 -0.012 0.000 1.076 70 D CA -0.914 53.076 54.000 -0.017 0.000 0.849 70 D CB 0.871 41.660 40.800 -0.018 0.000 1.052 70 D HN 0.506 nan 8.370 nan 0.000 0.515 71 P HA -0.037 nan 4.420 nan 0.000 0.390 71 P C -1.261 176.033 177.300 -0.009 0.000 1.834 71 P CA -0.467 62.627 63.100 -0.011 0.000 1.349 71 P CB 0.141 31.836 31.700 -0.007 0.000 2.512 72 V N 4.446 124.352 119.914 -0.013 0.000 2.506 72 V HA -0.112 4.008 4.120 -0.000 0.000 0.296 72 V C 2.020 178.112 176.094 -0.004 0.000 1.004 72 V CA 0.778 63.072 62.300 -0.010 0.000 1.150 72 V CB 0.487 32.300 31.823 -0.017 0.000 0.911 72 V HN 0.489 nan 8.190 nan 0.000 0.476 73 K N 3.805 124.208 120.400 0.006 0.000 1.968 73 K HA 0.018 4.338 4.320 -0.000 0.000 0.215 73 K C 0.502 177.110 176.600 0.013 0.000 1.040 73 K CA 0.536 56.829 56.287 0.010 0.000 0.959 73 K CB -0.324 32.189 32.500 0.021 0.000 0.740 73 K HN 0.440 nan 8.250 nan 0.000 0.443 74 L N 2.365 123.607 121.223 0.031 0.000 3.271 74 L HA -0.200 4.140 4.340 -0.000 0.000 0.625 74 L C 0.313 177.194 176.870 0.018 0.000 1.016 74 L CA 0.617 55.484 54.840 0.044 0.000 1.256 74 L CB -0.754 41.326 42.059 0.036 0.000 1.457 74 L HN 0.422 nan 8.230 nan 0.000 0.754 75 D N 1.715 122.116 120.400 0.001 0.000 2.262 75 D HA 0.059 4.699 4.640 -0.000 0.000 0.212 75 D C 0.134 176.280 176.300 -0.257 0.000 0.964 75 D CA 1.081 54.982 54.000 -0.164 0.000 0.875 75 D CB 0.234 40.893 40.800 -0.236 0.000 0.996 75 D HN 0.454 nan 8.370 nan 0.000 0.497 76 Y N -0.051 120.342 120.300 0.156 0.000 2.499 76 Y HA 0.508 5.058 4.550 -0.000 0.000 0.347 76 Y C -0.329 175.685 175.900 0.190 0.000 0.987 76 Y CA -0.835 57.388 58.100 0.206 0.000 1.044 76 Y CB 2.478 41.064 38.460 0.210 0.000 1.245 76 Y HN -0.260 nan 8.280 nan 0.000 0.461 77 L N 3.782 125.240 121.223 0.392 0.000 2.377 77 L HA 0.587 4.927 4.340 -0.000 0.000 0.270 77 L C -1.497 175.558 176.870 0.309 0.000 0.991 77 L CA -0.839 54.177 54.840 0.293 0.000 0.851 77 L CB 0.792 42.996 42.059 0.243 0.000 1.218 77 L HN 0.453 nan 8.230 nan 0.000 0.420 78 V N 5.200 125.289 119.914 0.293 0.000 2.530 78 V HA 0.224 4.344 4.120 -0.000 0.000 0.282 78 V C 0.144 176.378 176.094 0.234 0.000 1.048 78 V CA -0.363 62.117 62.300 0.301 0.000 0.997 78 V CB 1.545 33.577 31.823 0.349 0.000 0.987 78 V HN 0.454 nan 8.190 nan 0.000 0.477 79 V N 5.022 125.056 119.914 0.201 0.000 2.289 79 V HA 0.238 4.358 4.120 -0.000 0.000 0.272 79 V C 0.799 176.996 176.094 0.172 0.000 1.026 79 V CA -0.393 61.989 62.300 0.137 0.000 0.807 79 V CB 0.608 32.443 31.823 0.019 0.000 1.044 79 V HN 0.922 nan 8.190 nan 0.000 0.443 80 N N 1.878 120.702 118.700 0.207 0.000 2.331 80 N HA -0.045 4.695 4.740 -0.000 0.000 0.180 80 N C 0.333 176.008 175.510 0.275 0.000 1.019 80 N CA 0.806 54.000 53.050 0.240 0.000 0.881 80 N CB 0.134 38.758 38.487 0.229 0.000 0.972 80 N HN 0.720 nan 8.380 nan 0.000 0.435 81 H N -1.826 117.304 119.070 0.101 0.000 3.038 81 H HA 0.203 4.759 4.556 -0.000 0.000 0.362 81 H C -0.456 174.930 175.328 0.098 0.000 1.167 81 H CA -1.015 55.097 56.048 0.106 0.000 1.197 81 H CB 1.149 30.958 29.762 0.078 0.000 1.840 81 H HN -0.054 nan 8.280 nan 0.000 0.540 82 T N 0.448 114.909 114.554 -0.154 0.000 3.176 82 T HA 0.210 4.560 4.350 -0.000 0.000 0.263 82 T C 0.843 175.339 174.700 -0.341 0.000 1.021 82 T CA -0.176 61.824 62.100 -0.167 0.000 0.905 82 T CB 0.022 68.859 68.868 -0.050 0.000 1.057 82 T HN 0.594 nan 8.240 nan 0.000 0.558 83 E N 1.276 120.927 120.200 -0.916 0.000 4.202 83 E HA 0.007 4.357 4.350 -0.000 0.000 0.517 83 E C 1.221 177.597 176.600 -0.374 0.000 1.534 83 E CA 0.726 56.580 56.400 -0.910 0.000 3.240 83 E CB 0.063 29.146 29.700 -1.028 0.000 1.125 83 E HN 0.282 nan 8.360 nan 0.000 0.528 84 S N -1.199 114.349 115.700 -0.253 0.000 2.589 84 S HA 0.002 4.472 4.470 -0.000 0.000 0.235 84 S C 0.826 175.406 174.600 -0.034 0.000 1.051 84 S CA 0.417 58.561 58.200 -0.094 0.000 0.978 84 S CB 0.060 63.239 63.200 -0.034 0.000 0.929 84 S HN 0.554 nan 8.310 nan 0.000 0.523 85 D N 0.182 120.461 120.400 -0.201 0.000 2.347 85 D HA -0.078 4.562 4.640 -0.000 0.000 0.215 85 D C 0.980 177.027 176.300 -0.422 0.000 0.976 85 D CA 0.769 54.580 54.000 -0.314 0.000 0.884 85 D CB -0.382 40.344 40.800 -0.123 0.000 0.915 85 D HN 0.556 nan 8.370 nan 0.000 0.526 86 H N -0.270 118.831 119.070 0.051 0.000 3.091 86 H HA 0.445 5.001 4.556 -0.000 0.000 0.249 86 H C 1.217 176.556 175.328 0.018 0.000 0.985 86 H CA 0.615 56.690 56.048 0.044 0.000 1.177 86 H CB 0.725 30.530 29.762 0.071 0.000 1.456 86 H HN 0.263 nan 8.280 nan 0.000 0.467 87 A N 0.778 123.641 122.820 0.071 0.000 2.470 87 A HA 0.346 4.666 4.320 -0.000 0.000 0.251 87 A C 2.259 179.897 177.584 0.091 0.000 1.245 87 A CA 0.563 52.633 52.037 0.055 0.000 0.932 87 A CB -0.261 18.738 19.000 -0.001 0.000 1.037 87 A HN 0.313 nan 8.150 nan 0.000 0.522 88 G N 0.080 108.922 108.800 0.071 0.000 2.432 88 G HA2 0.071 4.031 3.960 -0.000 0.000 0.219 88 G HA3 0.071 4.031 3.960 -0.000 0.000 0.219 88 G C 1.208 176.094 174.900 -0.025 0.000 1.135 88 G CA 1.047 46.179 45.100 0.054 0.000 0.767 88 G HN 0.799 nan 8.290 nan 0.000 0.550 89 A N -0.392 122.414 122.820 -0.023 0.000 2.415 89 A HA 0.501 4.821 4.320 -0.000 0.000 0.248 89 A C 1.472 179.019 177.584 -0.061 0.000 1.299 89 A CA -0.336 51.670 52.037 -0.052 0.000 0.899 89 A CB -0.329 18.653 19.000 -0.030 0.000 0.997 89 A HN 0.264 nan 8.150 nan 0.000 0.506 90 F N 1.970 121.749 119.950 -0.285 0.000 2.075 90 F HA -0.042 4.485 4.527 -0.000 0.000 0.297 90 F C -0.813 174.760 175.800 -0.379 0.000 1.113 90 F CA 1.800 59.579 58.000 -0.368 0.000 1.218 90 F CB -1.072 37.585 39.000 -0.572 0.000 0.984 90 F HN 0.185 nan 8.300 nan 0.000 0.472 91 P HA -0.206 nan 4.420 nan 0.000 0.215 91 P C 1.631 178.745 177.300 -0.309 0.000 1.157 91 P CA 2.642 65.493 63.100 -0.415 0.000 0.874 91 P CB -0.377 31.166 31.700 -0.261 0.000 0.790 92 A N -0.634 122.057 122.820 -0.215 0.000 1.908 92 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 92 A C 2.172 179.657 177.584 -0.166 0.000 1.181 92 A CA 1.566 53.510 52.037 -0.155 0.000 0.627 92 A CB -1.544 17.390 19.000 -0.110 0.000 0.818 92 A HN 0.056 nan 8.150 nan 0.000 0.445 93 I N -1.461 118.992 120.570 -0.196 0.000 2.252 93 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 93 I C 2.444 178.424 176.117 -0.228 0.000 1.102 93 I CA 1.508 62.705 61.300 -0.171 0.000 1.385 93 I CB -0.939 36.985 38.000 -0.127 0.000 1.064 93 I HN 0.291 nan 8.210 nan 0.000 0.414 94 M N 0.640 119.998 119.600 -0.404 0.000 2.213 94 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 94 M C 1.958 178.120 176.300 -0.229 0.000 1.062 94 M CA 1.528 56.582 55.300 -0.411 0.000 1.105 94 M CB -0.584 31.572 32.600 -0.740 0.000 1.385 94 M HN 0.083 nan 8.290 nan 0.000 0.417 95 E N -0.725 119.355 120.200 -0.200 0.000 2.216 95 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 95 E C 1.737 178.283 176.600 -0.089 0.000 0.988 95 E CA 0.740 57.068 56.400 -0.121 0.000 0.834 95 E CB -0.254 29.381 29.700 -0.107 0.000 0.772 95 E HN 0.358 nan 8.360 nan 0.000 0.479 96 L N -0.318 120.847 121.223 -0.096 0.000 2.240 96 L HA 0.093 4.433 4.340 -0.000 0.000 0.211 96 L C -0.032 176.806 176.870 -0.054 0.000 1.106 96 L CA 0.902 55.702 54.840 -0.068 0.000 0.793 96 L CB -0.046 41.972 42.059 -0.067 0.000 0.927 96 L HN 0.203 nan 8.230 nan 0.000 0.446 97 C N 0.171 119.433 119.300 -0.064 0.000 3.452 97 C HA 0.266 4.726 4.460 -0.000 0.000 0.251 97 C C -1.225 173.741 174.990 -0.041 0.000 1.160 97 C CA -0.737 58.256 59.018 -0.041 0.000 1.328 97 C CB 0.563 28.286 27.740 -0.028 0.000 1.819 97 C HN 0.158 nan 8.230 nan 0.000 0.543 98 P HA -0.123 nan 4.420 nan 0.000 0.219 98 P C 0.990 178.305 177.300 0.025 0.000 1.146 98 P CA 1.580 64.672 63.100 -0.013 0.000 0.808 98 P CB 0.219 31.916 31.700 -0.005 0.000 0.779 99 D N -0.921 119.493 120.400 0.022 0.000 2.355 99 D HA 0.059 4.699 4.640 -0.000 0.000 0.218 99 D C 0.865 177.202 176.300 0.061 0.000 1.004 99 D CA 0.242 54.267 54.000 0.042 0.000 0.880 99 D CB -0.444 40.370 40.800 0.022 0.000 0.911 99 D HN 0.080 nan 8.370 nan 0.000 0.528 100 A N 0.846 123.696 122.820 0.050 0.000 2.565 100 A HA -0.074 4.246 4.320 -0.000 0.000 0.237 100 A C -0.145 177.537 177.584 0.163 0.000 1.053 100 A CA 0.347 52.430 52.037 0.077 0.000 0.755 100 A CB -0.278 18.756 19.000 0.057 0.000 0.980 100 A HN 0.190 nan 8.150 nan 0.000 0.506 101 H N 1.672 120.798 119.070 0.093 0.000 2.652 101 H HA 0.437 4.993 4.556 -0.000 0.000 0.298 101 H C -0.368 175.188 175.328 0.381 0.000 1.076 101 H CA -0.036 56.142 56.048 0.217 0.000 1.360 101 H CB 0.786 30.615 29.762 0.112 0.000 1.421 101 H HN 0.387 nan 8.280 nan 0.000 0.464 102 V N 7.451 127.554 119.914 0.315 0.000 2.508 102 V HA 0.071 4.191 4.120 -0.000 0.000 0.281 102 V C 0.148 176.480 176.094 0.397 0.000 1.041 102 V CA -0.241 62.305 62.300 0.410 0.000 1.016 102 V CB 0.543 32.689 31.823 0.538 0.000 0.984 102 V HN 0.637 nan 8.190 nan 0.000 0.478 103 L N 6.636 128.052 121.223 0.322 0.000 2.294 103 L HA 0.668 5.008 4.340 -0.000 0.000 0.283 103 L C -0.233 176.678 176.870 0.068 0.000 1.015 103 L CA -0.203 54.728 54.840 0.152 0.000 0.831 103 L CB 1.061 43.166 42.059 0.077 0.000 1.217 103 L HN 0.919 nan 8.230 nan 0.000 0.420 104 C N -0.760 118.568 119.300 0.047 0.000 3.320 104 C HA 0.749 5.209 4.460 -0.000 0.000 0.335 104 C C 0.604 175.616 174.990 0.037 0.000 1.430 104 C CA -0.853 58.202 59.018 0.061 0.000 1.271 104 C CB 1.300 29.125 27.740 0.142 0.000 1.609 104 C HN 0.764 nan 8.230 nan 0.000 0.457 105 T N -1.211 113.380 114.554 0.063 0.000 2.754 105 T HA 0.316 4.666 4.350 -0.000 0.000 0.286 105 T C 0.809 175.561 174.700 0.086 0.000 0.997 105 T CA 0.767 62.898 62.100 0.052 0.000 0.982 105 T CB 0.688 69.591 68.868 0.059 0.000 1.027 105 T HN 0.974 nan 8.240 nan 0.000 0.529 106 Q N 0.443 120.278 119.800 0.059 0.000 2.016 106 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 106 Q C 2.371 178.439 176.000 0.112 0.000 0.978 106 Q CA 1.591 57.436 55.803 0.071 0.000 0.833 106 Q CB -0.208 28.547 28.738 0.029 0.000 0.895 106 Q HN 0.628 nan 8.270 nan 0.000 0.427 107 R N 0.302 120.844 120.500 0.071 0.000 2.105 107 R HA -0.048 4.292 4.340 -0.000 0.000 0.239 107 R C 2.156 178.501 176.300 0.075 0.000 1.135 107 R CA 1.241 57.372 56.100 0.053 0.000 0.967 107 R CB -1.295 29.019 30.300 0.022 0.000 0.861 107 R HN 0.396 nan 8.270 nan 0.000 0.442 108 A N 1.228 124.112 122.820 0.107 0.000 1.877 108 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 108 A C 2.095 179.733 177.584 0.091 0.000 1.186 108 A CA 1.198 53.299 52.037 0.107 0.000 0.620 108 A CB -0.749 18.322 19.000 0.120 0.000 0.822 108 A HN 0.284 nan 8.150 nan 0.000 0.443 109 F N 1.375 121.317 119.950 -0.014 0.000 2.126 109 F HA -0.210 4.316 4.527 -0.000 0.000 0.299 109 F C 1.866 177.650 175.800 -0.027 0.000 1.096 109 F CA 2.144 60.121 58.000 -0.039 0.000 1.255 109 F CB -0.105 38.824 39.000 -0.118 0.000 0.997 109 F HN 0.279 nan 8.300 nan 0.000 0.479 110 D N -0.822 119.635 120.400 0.096 0.000 2.117 110 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 110 D C 2.462 178.716 176.300 -0.076 0.000 0.982 110 D CA 1.501 55.502 54.000 0.001 0.000 0.828 110 D CB -0.687 40.133 40.800 0.034 0.000 0.967 110 D HN 0.290 nan 8.370 nan 0.000 0.464 111 S N 0.151 115.832 115.700 -0.031 0.000 2.356 111 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 111 S C 1.902 176.528 174.600 0.042 0.000 1.032 111 S CA 0.455 58.674 58.200 0.031 0.000 1.005 111 S CB -0.254 62.993 63.200 0.078 0.000 0.867 111 S HN 0.035 nan 8.310 nan 0.000 0.449 112 L N 1.949 123.129 121.223 -0.072 0.000 2.042 112 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 112 L C 2.288 179.124 176.870 -0.055 0.000 1.076 112 L CA 1.830 56.603 54.840 -0.112 0.000 0.749 112 L CB -0.715 41.177 42.059 -0.278 0.000 0.893 112 L HN 0.156 nan 8.230 nan 0.000 0.432 113 K N -0.823 119.471 120.400 -0.176 0.000 2.211 113 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 113 K C 2.017 178.550 176.600 -0.112 0.000 1.050 113 K CA 1.141 57.350 56.287 -0.130 0.000 0.945 113 K CB -0.518 31.835 32.500 -0.245 0.000 0.732 113 K HN 0.380 nan 8.250 nan 0.000 0.451 114 A N 0.438 123.157 122.820 -0.168 0.000 1.874 114 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 114 A C 1.719 179.076 177.584 -0.378 0.000 1.189 114 A CA 1.160 53.040 52.037 -0.262 0.000 0.615 114 A CB -0.648 18.155 19.000 -0.328 0.000 0.830 114 A HN 0.340 nan 8.150 nan 0.000 0.443 115 H N -2.966 115.861 119.070 -0.405 0.000 2.529 115 H HA 0.065 4.621 4.556 -0.000 0.000 0.277 115 H C 1.002 175.804 175.328 -0.877 0.000 0.999 115 H CA 1.783 57.412 56.048 -0.697 0.000 1.256 115 H CB 0.058 29.224 29.762 -0.993 0.000 1.402 115 H HN 0.663 nan 8.280 nan 0.000 0.566 116 Y N -1.490 118.824 120.300 0.023 0.000 2.921 116 Y HA 0.055 4.605 4.550 -0.000 0.000 0.246 116 Y C 1.524 177.393 175.900 -0.053 0.000 1.030 116 Y CA 0.306 58.413 58.100 0.012 0.000 1.338 116 Y CB -0.100 38.434 38.460 0.124 0.000 1.493 116 Y HN 0.096 nan 8.280 nan 0.000 0.452 117 S N 0.523 116.318 115.700 0.159 0.000 3.477 117 S HA -0.350 4.120 4.470 -0.000 0.000 0.357 117 S C -0.205 174.548 174.600 0.255 0.000 1.083 117 S CA 1.993 60.261 58.200 0.115 0.000 1.042 117 S CB -2.436 60.756 63.200 -0.013 0.000 0.911 117 S HN 0.858 nan 8.310 nan 0.000 0.490 118 H N -1.220 117.932 119.070 0.136 0.000 3.427 118 H HA 0.413 4.969 4.556 -0.000 0.000 0.262 118 H C -0.423 174.970 175.328 0.108 0.000 1.148 118 H CA -0.315 55.790 56.048 0.095 0.000 1.048 118 H CB 0.482 30.290 29.762 0.076 0.000 2.325 118 H HN 0.486 nan 8.280 nan 0.000 0.768 119 I N 2.573 123.311 120.570 0.280 0.000 2.468 119 I HA 0.163 4.333 4.170 -0.000 0.000 0.285 119 I C -0.970 175.375 176.117 0.381 0.000 1.039 119 I CA -0.710 60.747 61.300 0.261 0.000 1.074 119 I CB 1.809 39.941 38.000 0.221 0.000 1.228 119 I HN 0.077 nan 8.210 nan 0.000 0.436 120 D N 7.427 127.992 120.400 0.275 0.000 2.193 120 D HA 0.646 5.286 4.640 -0.000 0.000 0.249 120 D C -0.767 175.731 176.300 0.331 0.000 1.034 120 D CA 0.157 54.273 54.000 0.194 0.000 0.902 120 D CB 2.062 42.916 40.800 0.090 0.000 1.182 120 D HN 0.270 nan 8.370 nan 0.000 0.436 121 F N -1.756 118.293 119.950 0.166 0.000 2.688 121 F HA 0.346 4.873 4.527 -0.000 0.000 0.308 121 F C -0.758 175.191 175.800 0.250 0.000 1.117 121 F CA -1.336 56.763 58.000 0.165 0.000 0.976 121 F CB 0.716 39.818 39.000 0.169 0.000 1.291 121 F HN -0.092 nan 8.300 nan 0.000 0.439 122 N N 1.887 120.710 118.700 0.206 0.000 2.530 122 N HA 0.405 5.145 4.740 -0.000 0.000 0.273 122 N C -1.043 174.377 175.510 -0.149 0.000 1.173 122 N CA 0.117 53.143 53.050 -0.039 0.000 0.967 122 N CB 1.044 39.491 38.487 -0.066 0.000 1.109 122 N HN 0.863 nan 8.380 nan 0.000 0.453 123 Y N -2.308 117.763 120.300 -0.382 0.000 2.764 123 Y HA 0.628 5.178 4.550 -0.000 0.000 0.331 123 Y C -0.835 175.043 175.900 -0.037 0.000 1.280 123 Y CA -1.169 56.802 58.100 -0.216 0.000 1.065 123 Y CB 1.326 39.903 38.460 0.195 0.000 1.319 123 Y HN 0.348 nan 8.280 nan 0.000 0.453 124 T N 1.631 116.352 114.554 0.278 0.000 3.483 124 T HA 0.498 4.848 4.350 -0.000 0.000 0.329 124 T C -1.713 173.077 174.700 0.150 0.000 1.014 124 T CA -0.405 61.791 62.100 0.160 0.000 1.056 124 T CB 0.382 69.360 68.868 0.184 0.000 1.090 124 T HN 0.665 nan 8.240 nan 0.000 0.460 125 I N 5.120 125.748 120.570 0.096 0.000 2.598 125 I HA 0.279 4.449 4.170 -0.000 0.000 0.284 125 I C 0.533 176.625 176.117 -0.042 0.000 1.140 125 I CA 0.249 61.562 61.300 0.021 0.000 1.420 125 I CB 0.872 38.861 38.000 -0.019 0.000 1.387 125 I HN 0.485 nan 8.210 nan 0.000 0.553 126 V N 7.392 127.242 119.914 -0.106 0.000 2.834 126 V HA 0.560 4.680 4.120 -0.000 0.000 0.313 126 V C 0.133 176.177 176.094 -0.084 0.000 1.060 126 V CA -0.856 61.333 62.300 -0.185 0.000 0.989 126 V CB 1.883 33.379 31.823 -0.544 0.000 1.041 126 V HN 0.678 nan 8.190 nan 0.000 0.459 127 K N 0.243 120.620 120.400 -0.037 0.000 2.480 127 K HA 0.503 4.823 4.320 -0.000 0.000 0.258 127 K C -0.846 175.785 176.600 0.053 0.000 0.990 127 K CA -0.873 55.418 56.287 0.007 0.000 0.857 127 K CB 1.683 34.185 32.500 0.004 0.000 1.384 127 K HN 0.588 nan 8.250 nan 0.000 0.446 128 T N 1.163 115.744 114.554 0.046 0.000 2.822 128 T HA 0.185 4.535 4.350 -0.000 0.000 0.288 128 T C 1.167 175.907 174.700 0.067 0.000 0.991 128 T CA 1.550 63.686 62.100 0.059 0.000 1.176 128 T CB 0.113 68.991 68.868 0.017 0.000 0.951 128 T HN 0.915 nan 8.240 nan 0.000 0.526 129 G N 2.836 111.696 108.800 0.100 0.000 2.284 129 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 129 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 129 G C 0.540 175.509 174.900 0.116 0.000 1.009 129 G CA 0.132 45.283 45.100 0.085 0.000 0.625 129 G HN 1.112 nan 8.290 nan 0.000 0.501 130 T N -0.098 114.540 114.554 0.140 0.000 2.903 130 T HA 0.505 4.855 4.350 -0.000 0.000 0.314 130 T C 0.249 175.107 174.700 0.264 0.000 1.078 130 T CA 1.423 63.611 62.100 0.148 0.000 1.114 130 T CB 1.390 70.307 68.868 0.082 0.000 0.987 130 T HN 1.875 nan 8.240 nan 0.000 0.548 131 S N 2.274 118.094 115.700 0.200 0.000 2.546 131 S HA 0.581 5.051 4.470 -0.000 0.000 0.272 131 S C -1.266 173.416 174.600 0.137 0.000 1.140 131 S CA -0.808 57.509 58.200 0.195 0.000 0.920 131 S CB 1.406 64.666 63.200 0.100 0.000 1.083 131 S HN 0.785 nan 8.310 nan 0.000 0.476 132 V N 3.084 123.075 119.914 0.128 0.000 2.667 132 V HA 0.729 4.849 4.120 -0.000 0.000 0.308 132 V C 0.420 176.495 176.094 -0.031 0.000 1.048 132 V CA -0.709 61.590 62.300 -0.003 0.000 0.928 132 V CB 1.832 33.546 31.823 -0.183 0.000 1.004 132 V HN 0.930 nan 8.190 nan 0.000 0.444 133 S N 2.723 118.420 115.700 -0.005 0.000 2.525 133 S HA 0.634 5.104 4.470 -0.000 0.000 0.290 133 S C 0.287 174.926 174.600 0.065 0.000 1.152 133 S CA -0.612 57.600 58.200 0.021 0.000 1.072 133 S CB 0.979 64.201 63.200 0.036 0.000 1.027 133 S HN 0.606 nan 8.310 nan 0.000 0.500 134 L N 3.812 125.074 121.223 0.065 0.000 2.766 134 L HA 0.441 4.781 4.340 -0.000 0.000 0.242 134 L C 1.347 178.269 176.870 0.087 0.000 1.136 134 L CA 0.226 55.137 54.840 0.119 0.000 0.933 134 L CB -0.134 41.988 42.059 0.105 0.000 1.241 134 L HN 0.986 nan 8.230 nan 0.000 0.522 135 G N 0.605 109.439 108.800 0.058 0.000 2.145 135 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.203 135 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.203 135 G C 0.443 175.358 174.900 0.025 0.000 1.096 135 G CA -0.092 45.033 45.100 0.043 0.000 1.282 135 G HN 0.001 nan 8.290 nan 0.000 0.474 136 K N 0.762 121.174 120.400 0.019 0.000 2.152 136 K HA 0.030 4.350 4.320 -0.000 0.000 0.206 136 K C 1.341 177.937 176.600 -0.006 0.000 1.048 136 K CA 1.004 57.294 56.287 0.006 0.000 0.933 136 K CB -0.040 32.462 32.500 0.004 0.000 0.721 136 K HN 0.295 nan 8.250 nan 0.000 0.447 137 R N 0.337 120.834 120.500 -0.006 0.000 2.873 137 R HA 0.327 4.667 4.340 -0.000 0.000 0.264 137 R C -0.356 175.930 176.300 -0.023 0.000 1.026 137 R CA -0.492 55.591 56.100 -0.028 0.000 1.002 137 R CB 2.009 32.283 30.300 -0.042 0.000 1.174 137 R HN 0.049 nan 8.270 nan 0.000 0.488 138 S N 0.274 115.943 115.700 -0.052 0.000 2.651 138 S HA 0.683 5.153 4.470 -0.000 0.000 0.279 138 S C -1.277 173.256 174.600 -0.111 0.000 1.148 138 S CA -1.041 57.126 58.200 -0.055 0.000 0.837 138 S CB 1.359 64.540 63.200 -0.031 0.000 1.138 138 S HN 0.383 nan 8.310 nan 0.000 0.478 139 L N -0.195 120.942 121.223 -0.143 0.000 2.406 139 L HA 0.834 5.174 4.340 -0.000 0.000 0.272 139 L C -0.034 176.593 176.870 -0.404 0.000 0.980 139 L CA -0.634 54.029 54.840 -0.294 0.000 0.831 139 L CB 1.244 43.096 42.059 -0.345 0.000 1.253 139 L HN 0.851 nan 8.230 nan 0.000 0.406 140 T N 1.294 115.650 114.554 -0.331 0.000 2.929 140 T HA 0.813 5.163 4.350 -0.000 0.000 0.284 140 T C -0.638 173.825 174.700 -0.394 0.000 1.014 140 T CA -0.212 61.778 62.100 -0.184 0.000 1.051 140 T CB 0.592 69.493 68.868 0.056 0.000 1.028 140 T HN 0.307 nan 8.240 nan 0.000 0.485 141 F N 1.937 121.941 119.950 0.090 0.000 2.538 141 F HA 0.717 5.244 4.527 -0.000 0.000 0.325 141 F C 0.088 175.924 175.800 0.060 0.000 1.066 141 F CA -1.286 56.770 58.000 0.092 0.000 0.946 141 F CB 1.645 40.688 39.000 0.072 0.000 1.199 141 F HN 0.409 nan 8.300 nan 0.000 0.473 142 I N 1.288 121.989 120.570 0.219 0.000 2.468 142 I HA 0.224 4.394 4.170 -0.000 0.000 0.284 142 I C -0.655 175.434 176.117 -0.047 0.000 1.038 142 I CA -0.628 60.708 61.300 0.059 0.000 1.083 142 I CB 1.728 39.741 38.000 0.021 0.000 1.223 142 I HN 0.575 nan 8.210 nan 0.000 0.443 143 E N 4.431 124.602 120.200 -0.048 0.000 2.392 143 E HA 0.356 4.706 4.350 -0.000 0.000 0.264 143 E C 0.132 176.594 176.600 -0.231 0.000 1.024 143 E CA -0.073 56.275 56.400 -0.088 0.000 0.903 143 E CB 1.056 30.731 29.700 -0.043 0.000 0.963 143 E HN 0.704 nan 8.360 nan 0.000 0.432 144 A N 4.603 127.269 122.820 -0.258 0.000 3.176 144 A HA 0.309 4.629 4.320 -0.000 0.000 0.265 144 A C -2.492 174.989 177.584 -0.172 0.000 0.936 144 A CA -1.268 50.563 52.037 -0.344 0.000 1.033 144 A CB 0.225 18.804 19.000 -0.701 0.000 1.158 144 A HN 0.350 nan 8.150 nan 0.000 0.485 145 P HA -0.012 nan 4.420 nan 0.000 0.263 145 P C 0.750 177.964 177.300 -0.144 0.000 1.168 145 P CA 0.883 63.929 63.100 -0.089 0.000 0.759 145 P CB 0.179 31.838 31.700 -0.068 0.000 0.782 146 M N -0.011 119.481 119.600 -0.181 0.000 2.843 146 M HA -0.195 4.285 4.480 -0.000 0.000 0.171 146 M C -0.043 175.894 176.300 -0.605 0.000 0.656 146 M CA 0.656 55.700 55.300 -0.427 0.000 0.629 146 M CB -2.234 30.102 32.600 -0.440 0.000 2.287 146 M HN 0.252 nan 8.290 nan 0.000 0.348 147 L N 0.464 121.539 121.223 -0.246 0.000 2.583 147 L HA 0.234 4.574 4.340 -0.000 0.000 0.239 147 L C 1.122 178.010 176.870 0.031 0.000 1.347 147 L CA 1.369 56.157 54.840 -0.087 0.000 1.246 147 L CB -0.935 41.138 42.059 0.022 0.000 1.496 147 L HN 0.531 nan 8.230 nan 0.000 0.413 148 H N -0.534 118.384 119.070 -0.253 0.000 4.658 148 H HA -0.188 4.368 4.556 -0.000 0.000 0.074 148 H C -0.930 174.490 175.328 0.153 0.000 0.627 148 H CA 1.045 57.074 56.048 -0.032 0.000 0.905 148 H CB -0.953 28.764 29.762 -0.075 0.000 0.407 148 H HN 0.188 nan 8.280 nan 0.000 0.814 149 W N 1.838 122.965 121.300 -0.288 0.000 2.799 149 W HA 0.523 5.183 4.660 -0.000 0.000 0.349 149 W C -1.552 174.889 176.519 -0.130 0.000 1.100 149 W CA -1.766 55.454 57.345 -0.208 0.000 1.174 149 W CB 0.526 29.952 29.460 -0.056 0.000 1.427 149 W HN 0.073 nan 8.180 nan 0.000 0.547 150 P HA -0.198 nan 4.420 nan 0.000 0.217 150 P C 0.870 178.194 177.300 0.041 0.000 1.148 150 P CA 2.154 65.238 63.100 -0.028 0.000 0.828 150 P CB 0.268 31.908 31.700 -0.099 0.000 0.783 151 D N -2.476 118.007 120.400 0.139 0.000 2.349 151 D HA -0.000 4.640 4.640 -0.000 0.000 0.215 151 D C 0.296 176.712 176.300 0.194 0.000 1.016 151 D CA 0.081 54.179 54.000 0.164 0.000 0.870 151 D CB -0.673 40.246 40.800 0.199 0.000 0.917 151 D HN -0.102 nan 8.370 nan 0.000 0.524 152 S N 0.047 115.864 115.700 0.195 0.000 2.559 152 S HA 0.351 4.821 4.470 -0.000 0.000 0.282 152 S C 0.357 174.996 174.600 0.065 0.000 1.336 152 S CA 0.132 58.409 58.200 0.129 0.000 1.037 152 S CB 0.130 63.350 63.200 0.034 0.000 0.853 152 S HN 0.551 nan 8.310 nan 0.000 0.523 153 M N 0.603 120.266 119.600 0.105 0.000 2.660 153 M HA 0.578 5.058 4.480 -0.000 0.000 0.281 153 M C -2.222 174.265 176.300 0.311 0.000 1.131 153 M CA -0.823 54.517 55.300 0.067 0.000 0.858 153 M CB 1.013 33.699 32.600 0.144 0.000 1.732 153 M HN 0.301 nan 8.290 nan 0.000 0.516 154 F N 0.306 120.338 119.950 0.138 0.000 2.470 154 F HA 0.806 5.333 4.527 -0.000 0.000 0.329 154 F C 0.190 176.063 175.800 0.122 0.000 1.072 154 F CA -1.002 57.070 58.000 0.119 0.000 0.989 154 F CB 2.116 41.178 39.000 0.103 0.000 1.193 154 F HN 0.629 nan 8.300 nan 0.000 0.481 155 T N 1.908 116.617 114.554 0.258 0.000 2.807 155 T HA 0.394 4.744 4.350 -0.000 0.000 0.279 155 T C -1.714 173.004 174.700 0.029 0.000 0.993 155 T CA -0.407 61.697 62.100 0.008 0.000 0.970 155 T CB 0.906 69.751 68.868 -0.038 0.000 0.950 155 T HN 0.402 nan 8.240 nan 0.000 0.441 156 Y N 2.563 122.741 120.300 -0.203 0.000 2.409 156 Y HA 0.583 5.133 4.550 -0.000 0.000 0.343 156 Y C -0.960 174.835 175.900 -0.175 0.000 0.973 156 Y CA -1.139 56.876 58.100 -0.142 0.000 1.064 156 Y CB 1.338 39.749 38.460 -0.080 0.000 1.207 156 Y HN 0.366 nan 8.280 nan 0.000 0.452 157 V N 9.915 129.411 119.914 -0.697 0.000 2.220 157 V HA 0.209 4.329 4.120 -0.000 0.000 0.265 157 V C -1.893 173.788 176.094 -0.688 0.000 1.078 157 V CA -1.580 60.405 62.300 -0.524 0.000 0.872 157 V CB 0.759 32.378 31.823 -0.340 0.000 1.121 157 V HN 0.765 nan 8.190 nan 0.000 0.460 158 P HA -0.237 nan 4.420 nan 0.000 0.219 158 P C 1.405 178.589 177.300 -0.193 0.000 1.161 158 P CA 1.543 64.481 63.100 -0.271 0.000 0.909 158 P CB 0.358 32.051 31.700 -0.011 0.000 0.793 159 E N -1.018 119.089 120.200 -0.155 0.000 2.219 159 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 159 E C 1.598 178.123 176.600 -0.126 0.000 0.998 159 E CA 1.102 57.437 56.400 -0.108 0.000 0.818 159 E CB -0.473 29.176 29.700 -0.086 0.000 0.741 159 E HN 0.384 nan 8.360 nan 0.000 0.477 160 E N -1.497 118.590 120.200 -0.189 0.000 2.539 160 E HA 0.306 4.656 4.350 -0.000 0.000 0.215 160 E C 0.308 176.791 176.600 -0.194 0.000 0.965 160 E CA 0.455 56.752 56.400 -0.172 0.000 1.019 160 E CB 0.922 30.520 29.700 -0.171 0.000 1.059 160 E HN 0.134 nan 8.360 nan 0.000 0.496 161 A N 1.306 123.955 122.820 -0.285 0.000 2.872 161 A HA -0.209 4.111 4.320 -0.000 0.000 0.273 161 A C 0.204 177.656 177.584 -0.219 0.000 1.442 161 A CA 0.591 52.499 52.037 -0.215 0.000 0.801 161 A CB -2.308 16.663 19.000 -0.049 0.000 1.031 161 A HN 0.305 nan 8.150 nan 0.000 0.582 162 L N 0.000 120.999 121.223 -0.374 0.000 2.272 162 L HA 0.709 5.049 4.340 -0.000 0.000 0.289 162 L C -0.280 176.445 176.870 -0.243 0.000 1.032 162 L CA -1.013 53.672 54.840 -0.259 0.000 0.810 162 L CB 1.173 43.083 42.059 -0.248 0.000 1.205 162 L HN 0.524 nan 8.230 nan 0.000 0.422 163 L N 6.192 127.354 121.223 -0.102 0.000 2.307 163 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 163 L C -0.980 175.812 176.870 -0.129 0.000 1.023 163 L CA -0.059 54.773 54.840 -0.013 0.000 0.810 163 L CB 1.461 43.520 42.059 -0.001 0.000 1.231 163 L HN 0.530 nan 8.230 nan 0.000 0.423 164 L N 7.423 128.585 121.223 -0.101 0.000 2.502 164 L HA 0.391 4.731 4.340 -0.000 0.000 0.247 164 L C -1.706 175.125 176.870 -0.065 0.000 1.180 164 L CA -1.261 53.501 54.840 -0.129 0.000 0.956 164 L CB 0.879 42.870 42.059 -0.115 0.000 1.282 164 L HN 0.498 nan 8.230 nan 0.000 0.470 165 P HA -0.102 nan 4.420 nan 0.000 0.228 165 P C 0.614 177.847 177.300 -0.112 0.000 1.151 165 P CA 0.800 63.607 63.100 -0.488 0.000 0.770 165 P CB 0.281 31.645 31.700 -0.561 0.000 0.786 166 N N -1.238 117.439 118.700 -0.039 0.000 1.461 166 N HA -0.213 4.527 4.740 -0.000 0.000 0.168 166 N C 0.751 176.214 175.510 -0.079 0.000 0.819 166 N CA 2.021 55.029 53.050 -0.069 0.000 1.102 166 N CB -1.840 36.636 38.487 -0.019 0.000 1.378 166 N HN -0.167 nan 8.380 nan 0.000 0.466 167 D N 0.314 120.698 120.400 -0.027 0.000 2.144 167 D HA 0.064 4.704 4.640 -0.000 0.000 0.199 167 D C 0.599 176.978 176.300 0.131 0.000 0.984 167 D CA 1.422 55.511 54.000 0.148 0.000 0.834 167 D CB -0.791 40.134 40.800 0.208 0.000 0.955 167 D HN 0.649 nan 8.370 nan 0.000 0.465 168 A N -0.232 122.587 122.820 -0.001 0.000 2.511 168 A HA 0.195 4.515 4.320 -0.000 0.000 0.242 168 A C -0.010 177.352 177.584 -0.369 0.000 1.069 168 A CA -0.103 51.778 52.037 -0.259 0.000 0.763 168 A CB -0.353 18.341 19.000 -0.509 0.000 1.001 168 A HN 0.262 nan 8.150 nan 0.000 0.498 169 F N -0.681 119.180 119.950 -0.149 0.000 2.699 169 F HA -0.206 4.321 4.527 -0.000 0.000 0.343 169 F C 1.229 177.046 175.800 0.029 0.000 0.633 169 F CA 0.810 58.690 58.000 -0.201 0.000 1.365 169 F CB -1.788 37.000 39.000 -0.353 0.000 1.795 169 F HN 0.921 nan 8.300 nan 0.000 0.304 170 G N -0.463 108.201 108.800 -0.227 0.000 2.547 170 G HA2 0.634 4.594 3.960 -0.000 0.000 0.291 170 G HA3 0.634 4.594 3.960 -0.000 0.000 0.291 170 G C -0.561 173.768 174.900 -0.951 0.000 1.211 170 G CA -0.346 44.460 45.100 -0.489 0.000 0.950 170 G HN 0.165 nan 8.290 nan 0.000 0.504 171 Q N -0.798 118.636 119.800 -0.612 0.000 2.309 171 Q HA 0.316 4.656 4.340 -0.000 0.000 0.273 171 Q C -1.285 174.546 176.000 -0.282 0.000 1.040 171 Q CA -0.797 54.786 55.803 -0.366 0.000 0.834 171 Q CB 1.791 30.474 28.738 -0.092 0.000 1.345 171 Q HN 0.545 nan 8.270 nan 0.000 0.414 172 H N 2.102 121.140 119.070 -0.053 0.000 2.969 172 H HA 0.518 5.074 4.556 -0.000 0.000 0.269 172 H C -0.793 174.429 175.328 -0.177 0.000 1.223 172 H CA -0.066 55.847 56.048 -0.225 0.000 1.400 172 H CB 0.070 29.642 29.762 -0.318 0.000 1.500 172 H HN 0.626 nan 8.280 nan 0.000 0.486 173 I N 1.519 122.010 120.570 -0.133 0.000 2.743 173 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 173 I C -1.218 174.707 176.117 -0.319 0.000 1.343 173 I CA -0.729 60.466 61.300 -0.174 0.000 1.038 173 I CB 1.553 39.478 38.000 -0.126 0.000 1.311 173 I HN 0.435 nan 8.210 nan 0.000 0.426 174 A N 4.827 127.400 122.820 -0.411 0.000 2.274 174 A HA 0.839 5.159 4.320 -0.000 0.000 0.309 174 A C -0.271 176.810 177.584 -0.838 0.000 1.226 174 A CA 0.040 51.609 52.037 -0.780 0.000 0.853 174 A CB 0.587 18.969 19.000 -1.031 0.000 1.146 174 A HN 0.740 nan 8.150 nan 0.000 0.518 175 T N -1.441 112.656 114.554 -0.761 0.000 2.868 175 T HA 0.514 4.864 4.350 -0.000 0.000 0.306 175 T C 0.612 175.198 174.700 -0.190 0.000 1.224 175 T CA 0.097 61.994 62.100 -0.338 0.000 1.012 175 T CB 1.269 70.007 68.868 -0.217 0.000 1.221 175 T HN 1.059 nan 8.240 nan 0.000 0.499 176 S N -0.121 115.664 115.700 0.143 0.000 2.524 176 S HA 0.250 4.720 4.470 -0.000 0.000 0.216 176 S C 0.604 175.173 174.600 -0.052 0.000 0.987 176 S CA -0.262 58.024 58.200 0.145 0.000 0.909 176 S CB 0.007 63.358 63.200 0.251 0.000 0.781 176 S HN 0.674 nan 8.310 nan 0.000 0.521 177 V N 2.480 122.335 119.914 -0.099 0.000 2.567 177 V HA 0.439 4.559 4.120 -0.000 0.000 0.289 177 V C 0.822 176.711 176.094 -0.341 0.000 1.049 177 V CA -0.699 61.513 62.300 -0.146 0.000 0.969 177 V CB 1.548 33.328 31.823 -0.070 0.000 0.995 177 V HN 0.337 nan 8.190 nan 0.000 0.471 178 R N 3.138 123.362 120.500 -0.460 0.000 2.307 178 R HA 0.244 4.584 4.340 -0.000 0.000 0.200 178 R C -0.589 175.094 176.300 -1.029 0.000 0.893 178 R CA 0.362 55.924 56.100 -0.897 0.000 1.042 178 R CB 0.371 29.905 30.300 -1.276 0.000 1.059 178 R HN 0.534 nan 8.270 nan 0.000 0.530 179 F N 0.967 120.768 119.950 -0.250 0.000 2.538 179 F HA 0.146 4.673 4.527 -0.000 0.000 0.325 179 F C 1.469 177.126 175.800 -0.238 0.000 1.066 179 F CA -1.270 56.590 58.000 -0.234 0.000 0.946 179 F CB 0.997 39.904 39.000 -0.155 0.000 1.199 179 F HN -0.099 nan 8.300 nan 0.000 0.473 180 D N 0.070 120.415 120.400 -0.091 0.000 2.265 180 D HA -0.225 4.415 4.640 -0.000 0.000 0.208 180 D C 0.952 177.242 176.300 -0.017 0.000 0.977 180 D CA 1.552 55.462 54.000 -0.150 0.000 0.871 180 D CB -0.591 40.127 40.800 -0.138 0.000 0.925 180 D HN 0.714 nan 8.370 nan 0.000 0.485 181 D N -0.171 120.250 120.400 0.034 0.000 2.340 181 D HA -0.104 4.536 4.640 -0.000 0.000 0.220 181 D C 0.867 177.178 176.300 0.017 0.000 1.039 181 D CA 0.108 54.122 54.000 0.023 0.000 0.866 181 D CB -0.178 40.624 40.800 0.005 0.000 0.913 181 D HN 0.341 nan 8.370 nan 0.000 0.523 182 Q N 0.267 120.077 119.800 0.018 0.000 2.159 182 Q HA 0.279 4.619 4.340 -0.000 0.000 0.217 182 Q C -0.364 175.627 176.000 -0.015 0.000 0.818 182 Q CA -0.130 55.679 55.803 0.010 0.000 1.008 182 Q CB 2.121 30.877 28.738 0.030 0.000 1.148 182 Q HN 0.053 nan 8.270 nan 0.000 0.491 183 V N 0.299 120.197 119.914 -0.026 0.000 3.040 183 V HA 0.169 4.289 4.120 -0.000 0.000 0.312 183 V C -0.610 175.480 176.094 -0.007 0.000 1.115 183 V CA -1.080 61.200 62.300 -0.034 0.000 0.998 183 V CB 2.378 34.150 31.823 -0.086 0.000 1.042 183 V HN 0.117 nan 8.190 nan 0.000 0.433 184 D N 1.764 122.167 120.400 0.005 0.000 2.401 184 D HA 0.167 4.807 4.640 -0.000 0.000 0.254 184 D C 1.045 177.371 176.300 0.044 0.000 1.192 184 D CA 0.621 54.636 54.000 0.025 0.000 0.885 184 D CB 1.998 42.815 40.800 0.027 0.000 1.147 184 D HN 0.670 nan 8.370 nan 0.000 0.478 185 A N 4.162 127.016 122.820 0.057 0.000 1.892 185 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 185 A C 2.043 179.692 177.584 0.107 0.000 1.188 185 A CA 2.028 54.119 52.037 0.091 0.000 0.631 185 A CB -0.879 18.168 19.000 0.079 0.000 0.822 185 A HN 0.687 nan 8.150 nan 0.000 0.447 186 G N -0.843 108.008 108.800 0.084 0.000 2.408 186 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.217 186 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.217 186 G C 1.386 176.346 174.900 0.101 0.000 1.150 186 G CA 1.082 46.236 45.100 0.091 0.000 0.776 186 G HN 0.350 nan 8.290 nan 0.000 0.542 187 L N 0.033 121.305 121.223 0.081 0.000 2.056 187 L HA 0.151 4.491 4.340 -0.000 0.000 0.207 187 L C 2.510 179.436 176.870 0.094 0.000 1.078 187 L CA 0.820 55.706 54.840 0.077 0.000 0.749 187 L CB -0.504 41.585 42.059 0.050 0.000 0.901 187 L HN 0.179 nan 8.230 nan 0.000 0.433 188 I N -1.421 119.205 120.570 0.093 0.000 2.546 188 I HA -0.226 3.944 4.170 -0.000 0.000 0.255 188 I C 2.252 178.516 176.117 0.246 0.000 1.163 188 I CA 1.043 62.405 61.300 0.104 0.000 1.457 188 I CB -0.089 37.922 38.000 0.019 0.000 1.092 188 I HN 0.240 nan 8.210 nan 0.000 0.434 189 M N 0.013 119.776 119.600 0.271 0.000 2.349 189 M HA -0.106 4.374 4.480 -0.000 0.000 0.266 189 M C 1.708 178.198 176.300 0.317 0.000 1.076 189 M CA 1.590 57.093 55.300 0.338 0.000 1.126 189 M CB -0.517 32.236 32.600 0.256 0.000 1.392 189 M HN 0.292 nan 8.290 nan 0.000 0.440 190 D N -0.517 120.015 120.400 0.221 0.000 2.149 190 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 190 D C 1.698 178.098 176.300 0.168 0.000 0.972 190 D CA 1.132 55.239 54.000 0.179 0.000 0.835 190 D CB 0.123 41.002 40.800 0.132 0.000 0.966 190 D HN 0.317 nan 8.370 nan 0.000 0.476 191 E N 0.221 120.524 120.200 0.172 0.000 2.106 191 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 191 E C 2.132 178.866 176.600 0.222 0.000 0.984 191 E CA 0.938 57.441 56.400 0.172 0.000 0.806 191 E CB -0.417 29.356 29.700 0.122 0.000 0.750 191 E HN 0.392 nan 8.360 nan 0.000 0.458 192 A N 1.447 124.433 122.820 0.276 0.000 1.972 192 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 192 A C 2.375 180.123 177.584 0.273 0.000 1.169 192 A CA 1.859 54.114 52.037 0.362 0.000 0.635 192 A CB -0.392 18.948 19.000 0.566 0.000 0.810 192 A HN 0.257 nan 8.150 nan 0.000 0.446 193 A N -0.317 122.574 122.820 0.117 0.000 1.929 193 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 193 A C 2.108 179.575 177.584 -0.194 0.000 1.176 193 A CA 1.716 53.510 52.037 -0.406 0.000 0.628 193 A CB -0.385 18.469 19.000 -0.244 0.000 0.816 193 A HN 0.523 nan 8.150 nan 0.000 0.444 194 K N -1.670 118.749 120.400 0.033 0.000 2.097 194 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 194 K C 1.864 178.620 176.600 0.261 0.000 1.049 194 K CA 1.670 58.014 56.287 0.096 0.000 0.933 194 K CB -0.354 32.225 32.500 0.132 0.000 0.717 194 K HN 0.550 nan 8.250 nan 0.000 0.442 195 Y N 0.029 120.424 120.300 0.160 0.000 2.114 195 Y HA -0.327 4.223 4.550 -0.000 0.000 0.284 195 Y C 2.229 178.130 175.900 0.003 0.000 1.143 195 Y CA 2.137 60.287 58.100 0.082 0.000 1.135 195 Y CB -0.489 37.960 38.460 -0.017 0.000 0.980 195 Y HN 0.170 nan 8.280 nan 0.000 0.499 196 Y N 0.261 120.629 120.300 0.114 0.000 2.097 196 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 196 Y C 2.483 178.267 175.900 -0.192 0.000 1.152 196 Y CA 1.972 60.005 58.100 -0.112 0.000 1.136 196 Y CB -0.845 37.338 38.460 -0.461 0.000 0.975 196 Y HN 0.194 nan 8.280 nan 0.000 0.498 197 A N 0.366 123.169 122.820 -0.028 0.000 1.940 197 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 197 A C 1.955 179.484 177.584 -0.091 0.000 1.176 197 A CA 2.074 54.069 52.037 -0.070 0.000 0.631 197 A CB -0.682 18.247 19.000 -0.118 0.000 0.814 197 A HN 0.666 nan 8.150 nan 0.000 0.446 198 N N -1.313 117.372 118.700 -0.026 0.000 2.373 198 N HA 0.181 4.921 4.740 -0.000 0.000 0.181 198 N C 1.274 176.771 175.510 -0.022 0.000 1.082 198 N CA 0.820 53.888 53.050 0.029 0.000 0.885 198 N CB 0.314 38.939 38.487 0.229 0.000 0.977 198 N HN 0.545 nan 8.380 nan 0.000 0.462 199 I N -0.392 120.081 120.570 -0.162 0.000 3.673 199 I HA 0.058 4.228 4.170 -0.000 0.000 0.281 199 I C 1.445 177.443 176.117 -0.197 0.000 1.182 199 I CA 0.260 61.439 61.300 -0.203 0.000 1.391 199 I CB 0.386 38.115 38.000 -0.451 0.000 1.383 199 I HN -0.120 nan 8.210 nan 0.000 0.456 200 L N 0.353 121.349 121.223 -0.379 0.000 2.529 200 L HA 0.115 4.455 4.340 -0.000 0.000 0.223 200 L C 2.329 178.831 176.870 -0.614 0.000 1.113 200 L CA 0.234 54.815 54.840 -0.432 0.000 0.861 200 L CB -0.107 41.550 42.059 -0.670 0.000 1.012 200 L HN 0.310 nan 8.230 nan 0.000 0.461 201 M N 1.348 120.598 119.600 -0.583 0.000 2.089 201 M HA -0.201 4.279 4.480 -0.000 0.000 0.257 201 M C -0.684 175.451 176.300 -0.274 0.000 1.071 201 M CA 2.431 57.552 55.300 -0.298 0.000 1.096 201 M CB -0.719 31.780 32.600 -0.169 0.000 1.330 201 M HN 0.018 nan 8.290 nan 0.000 0.403 202 P HA -0.101 nan 4.420 nan 0.000 0.222 202 P C 0.076 177.017 177.300 -0.598 0.000 1.147 202 P CA 1.217 63.934 63.100 -0.638 0.000 0.790 202 P CB -0.090 31.021 31.700 -0.982 0.000 0.780 203 F N -2.140 117.808 119.950 -0.003 0.000 2.850 203 F HA 0.296 4.823 4.527 -0.000 0.000 0.306 203 F C 1.683 177.528 175.800 0.075 0.000 1.162 203 F CA -0.228 57.794 58.000 0.036 0.000 1.327 203 F CB -0.930 38.096 39.000 0.043 0.000 0.953 203 F HN -0.250 nan 8.300 nan 0.000 0.507 204 S N 0.390 116.200 115.700 0.183 0.000 2.383 204 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 204 S C 2.039 176.769 174.600 0.217 0.000 1.030 204 S CA 1.428 59.779 58.200 0.251 0.000 1.002 204 S CB -0.170 63.166 63.200 0.226 0.000 0.829 204 S HN 0.479 nan 8.310 nan 0.000 0.467 205 N N 1.483 120.285 118.700 0.171 0.000 2.188 205 N HA 0.017 4.757 4.740 -0.000 0.000 0.184 205 N C 1.629 177.228 175.510 0.149 0.000 1.018 205 N CA 0.835 53.969 53.050 0.141 0.000 0.858 205 N CB -0.396 38.157 38.487 0.110 0.000 0.989 205 N HN 0.363 nan 8.380 nan 0.000 0.426 206 L N 0.679 122.009 121.223 0.179 0.000 2.217 206 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 206 L C 2.088 179.058 176.870 0.167 0.000 1.107 206 L CA 0.366 55.295 54.840 0.150 0.000 0.783 206 L CB -0.178 41.966 42.059 0.142 0.000 0.919 206 L HN 0.083 nan 8.230 nan 0.000 0.442 207 I N 0.162 120.870 120.570 0.230 0.000 2.179 207 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 207 I C 2.827 179.083 176.117 0.231 0.000 1.088 207 I CA 2.212 63.679 61.300 0.277 0.000 1.357 207 I CB -1.456 36.783 38.000 0.399 0.000 1.051 207 I HN 0.425 nan 8.210 nan 0.000 0.409 208 T N -0.930 113.739 114.554 0.191 0.000 2.746 208 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 208 T C 1.897 176.665 174.700 0.114 0.000 1.039 208 T CA 1.033 63.219 62.100 0.144 0.000 1.142 208 T CB -0.357 68.579 68.868 0.113 0.000 0.866 208 T HN 0.266 nan 8.240 nan 0.000 0.444 209 K N 1.073 121.535 120.400 0.103 0.000 2.032 209 K HA -0.112 4.207 4.320 -0.000 0.000 0.209 209 K C 2.502 179.146 176.600 0.073 0.000 1.048 209 K CA 1.757 58.089 56.287 0.075 0.000 0.927 209 K CB -0.235 32.303 32.500 0.063 0.000 0.712 209 K HN 0.328 nan 8.250 nan 0.000 0.441 210 K N 1.482 121.938 120.400 0.093 0.000 2.097 210 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 210 K C 1.939 178.618 176.600 0.131 0.000 1.049 210 K CA 0.895 57.239 56.287 0.095 0.000 0.933 210 K CB -0.098 32.470 32.500 0.113 0.000 0.717 210 K HN 0.043 nan 8.250 nan 0.000 0.442 211 L N 0.554 121.870 121.223 0.156 0.000 2.093 211 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 211 L C 1.714 178.633 176.870 0.081 0.000 1.085 211 L CA 1.183 56.110 54.840 0.146 0.000 0.755 211 L CB -0.402 41.753 42.059 0.160 0.000 0.904 211 L HN 0.267 nan 8.230 nan 0.000 0.435 212 D N -0.307 120.133 120.400 0.067 0.000 2.123 212 D HA -0.213 4.427 4.640 -0.000 0.000 0.200 212 D C 1.934 178.249 176.300 0.024 0.000 0.976 212 D CA 1.130 55.153 54.000 0.038 0.000 0.831 212 D CB -0.056 40.766 40.800 0.037 0.000 0.974 212 D HN 0.397 nan 8.370 nan 0.000 0.469 213 E N 0.937 121.153 120.200 0.028 0.000 2.049 213 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 213 E C 2.239 178.838 176.600 -0.002 0.000 1.007 213 E CA 0.976 57.382 56.400 0.010 0.000 0.809 213 E CB -0.208 29.497 29.700 0.008 0.000 0.749 213 E HN 0.233 nan 8.360 nan 0.000 0.450 214 I N 0.711 121.288 120.570 0.012 0.000 2.454 214 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 214 I C 2.677 178.774 176.117 -0.033 0.000 1.156 214 I CA 0.967 62.257 61.300 -0.016 0.000 1.433 214 I CB -0.271 37.744 38.000 0.024 0.000 1.082 214 I HN 0.258 nan 8.210 nan 0.000 0.432 215 Q N 1.715 121.508 119.800 -0.011 0.000 2.046 215 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 215 Q C 1.995 177.982 176.000 -0.021 0.000 0.975 215 Q CA 1.807 57.600 55.803 -0.017 0.000 0.836 215 Q CB -0.024 28.712 28.738 -0.003 0.000 0.896 215 Q HN 0.337 nan 8.270 nan 0.000 0.428 216 K N -0.012 120.379 120.400 -0.015 0.000 1.973 216 K HA -0.047 4.273 4.320 -0.000 0.000 0.212 216 K C 2.086 178.671 176.600 -0.025 0.000 1.047 216 K CA 1.602 57.879 56.287 -0.016 0.000 0.937 216 K CB -0.383 32.111 32.500 -0.009 0.000 0.721 216 K HN 0.200 nan 8.250 nan 0.000 0.440 217 I N 1.340 121.890 120.570 -0.034 0.000 2.597 217 I HA -0.289 3.881 4.170 -0.000 0.000 0.262 217 I C 0.137 176.221 176.117 -0.055 0.000 1.194 217 I CA 0.830 62.102 61.300 -0.047 0.000 1.437 217 I CB -0.784 37.174 38.000 -0.070 0.000 1.096 217 I HN 0.454 nan 8.210 nan 0.000 0.451 218 N N 0.777 119.446 118.700 -0.052 0.000 2.738 218 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 218 N C -0.156 175.315 175.510 -0.065 0.000 1.047 218 N CA -0.196 52.825 53.050 -0.048 0.000 0.707 218 N CB -0.752 37.717 38.487 -0.031 0.000 0.937 218 N HN 0.253 nan 8.380 nan 0.000 0.545 219 L N 0.769 121.925 121.223 -0.112 0.000 2.499 219 L HA 0.221 4.561 4.340 -0.000 0.000 0.273 219 L C 0.936 177.764 176.870 -0.070 0.000 1.195 219 L CA 0.005 54.737 54.840 -0.180 0.000 0.882 219 L CB 0.549 42.393 42.059 -0.358 0.000 1.133 219 L HN 0.299 nan 8.230 nan 0.000 0.483 220 A N 6.913 129.755 122.820 0.036 0.000 2.316 220 A HA 0.532 4.852 4.320 -0.000 0.000 0.311 220 A C -0.262 177.399 177.584 0.129 0.000 1.339 220 A CA -0.394 51.683 52.037 0.066 0.000 0.960 220 A CB -0.278 18.763 19.000 0.069 0.000 1.152 220 A HN 0.646 nan 8.150 nan 0.000 0.547 221 I N 2.968 123.562 120.570 0.040 0.000 2.328 221 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 221 I C 0.990 177.087 176.117 -0.033 0.000 1.012 221 I CA -0.163 61.150 61.300 0.022 0.000 1.195 221 I CB 1.593 39.553 38.000 -0.067 0.000 1.350 221 I HN 0.848 nan 8.210 nan 0.000 0.464 222 K N 3.649 124.029 120.400 -0.033 0.000 2.348 222 K HA 0.124 4.444 4.320 -0.000 0.000 0.194 222 K C 0.260 176.830 176.600 -0.050 0.000 1.052 222 K CA 0.640 56.898 56.287 -0.048 0.000 1.004 222 K CB 0.617 33.086 32.500 -0.051 0.000 0.873 222 K HN 0.776 nan 8.250 nan 0.000 0.523 223 T N -1.782 112.738 114.554 -0.058 0.000 2.982 223 T HA 0.473 4.823 4.350 -0.000 0.000 0.321 223 T C -0.787 173.874 174.700 -0.064 0.000 1.229 223 T CA -0.902 61.176 62.100 -0.037 0.000 1.044 223 T CB 1.337 70.187 68.868 -0.030 0.000 1.184 223 T HN -0.025 nan 8.240 nan 0.000 0.477 224 I N 2.184 122.744 120.570 -0.016 0.000 2.418 224 I HA 0.644 4.814 4.170 -0.000 0.000 0.287 224 I C 0.014 176.137 176.117 0.010 0.000 1.008 224 I CA -1.263 60.007 61.300 -0.051 0.000 1.104 224 I CB 1.870 39.799 38.000 -0.117 0.000 1.264 224 I HN 0.983 nan 8.210 nan 0.000 0.438 225 A N 8.390 131.137 122.820 -0.122 0.000 2.508 225 A HA 0.727 5.047 4.320 -0.000 0.000 0.336 225 A C -2.665 174.873 177.584 -0.077 0.000 1.360 225 A CA -1.504 50.423 52.037 -0.182 0.000 0.841 225 A CB 0.103 18.728 19.000 -0.625 0.000 1.136 225 A HN 0.319 nan 8.150 nan 0.000 0.489 226 P HA 0.179 nan 4.420 nan 0.000 0.275 226 P C 1.033 178.400 177.300 0.112 0.000 1.266 226 P CA -0.197 62.939 63.100 0.061 0.000 0.793 226 P CB 0.746 32.479 31.700 0.055 0.000 1.074 227 S N -2.430 113.250 115.700 -0.032 0.000 2.558 227 S HA 0.066 4.536 4.470 -0.000 0.000 0.217 227 S C 0.316 174.776 174.600 -0.235 0.000 0.975 227 S CA 0.405 58.518 58.200 -0.144 0.000 0.912 227 S CB -0.671 62.206 63.200 -0.537 0.000 0.776 227 S HN 0.395 nan 8.310 nan 0.000 0.526 228 H N 0.369 119.457 119.070 0.030 0.000 2.759 228 H HA 0.577 5.133 4.556 -0.000 0.000 0.354 228 H C 0.873 176.071 175.328 -0.217 0.000 1.074 228 H CA 0.021 56.008 56.048 -0.101 0.000 1.226 228 H CB 1.265 30.899 29.762 -0.214 0.000 1.648 228 H HN 0.399 nan 8.280 nan 0.000 0.529 229 G N 1.928 110.653 108.800 -0.124 0.000 2.542 229 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 229 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 229 G C -0.460 174.235 174.900 -0.341 0.000 1.286 229 G CA -0.385 44.565 45.100 -0.250 0.000 0.904 229 G HN 0.484 nan 8.290 nan 0.000 0.577 230 I N 0.965 121.267 120.570 -0.447 0.000 2.720 230 I HA 0.459 4.629 4.170 -0.000 0.000 0.287 230 I C 0.959 176.683 176.117 -0.654 0.000 1.090 230 I CA -0.425 60.524 61.300 -0.585 0.000 1.384 230 I CB 0.936 38.550 38.000 -0.643 0.000 1.420 230 I HN 0.444 nan 8.210 nan 0.000 0.575 231 I N 5.465 125.688 120.570 -0.579 0.000 2.315 231 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 231 I C -0.979 174.960 176.117 -0.296 0.000 1.006 231 I CA -0.466 60.611 61.300 -0.371 0.000 1.265 231 I CB 0.565 38.415 38.000 -0.251 0.000 1.387 231 I HN 0.500 nan 8.210 nan 0.000 0.475 232 W N 6.987 128.264 121.300 -0.039 0.000 2.510 232 W HA 0.263 4.923 4.660 -0.000 0.000 0.388 232 W C 1.539 178.045 176.519 -0.021 0.000 1.092 232 W CA -0.517 56.803 57.345 -0.041 0.000 1.562 232 W CB 0.016 29.408 29.460 -0.113 0.000 1.603 232 W HN 0.523 nan 8.180 nan 0.000 0.396 233 R N 2.327 122.934 120.500 0.179 0.000 2.221 233 R HA 0.054 4.394 4.340 -0.000 0.000 0.195 233 R C 1.590 177.910 176.300 0.033 0.000 0.956 233 R CA 0.596 56.750 56.100 0.091 0.000 1.064 233 R CB -0.002 30.331 30.300 0.055 0.000 1.049 233 R HN 0.412 nan 8.270 nan 0.000 0.534 234 K N 0.004 120.438 120.400 0.057 0.000 2.242 234 K HA -0.045 4.275 4.320 -0.000 0.000 0.200 234 K C -0.434 176.189 176.600 0.038 0.000 1.050 234 K CA 1.165 57.467 56.287 0.025 0.000 0.981 234 K CB 0.431 32.943 32.500 0.021 0.000 0.795 234 K HN -0.007 nan 8.250 nan 0.000 0.477 235 D N -0.169 120.286 120.400 0.091 0.000 2.714 235 D HA 0.210 4.850 4.640 -0.000 0.000 0.264 235 D C -2.328 173.978 176.300 0.009 0.000 1.231 235 D CA -1.675 52.351 54.000 0.044 0.000 0.802 235 D CB 1.449 42.275 40.800 0.043 0.000 1.319 235 D HN -0.097 nan 8.370 nan 0.000 0.528 236 P HA 0.020 nan 4.420 nan 0.000 0.220 236 P C 1.547 178.652 177.300 -0.326 0.000 1.148 236 P CA 0.867 63.841 63.100 -0.209 0.000 0.803 236 P CB 0.357 31.948 31.700 -0.182 0.000 0.782 237 G N 0.185 108.859 108.800 -0.210 0.000 2.440 237 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 237 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 237 G C 1.732 176.491 174.900 -0.235 0.000 1.154 237 G CA 0.783 45.761 45.100 -0.202 0.000 0.767 237 G HN 0.225 nan 8.290 nan 0.000 0.552 238 R N -0.449 119.914 120.500 -0.228 0.000 2.080 238 R HA -0.046 4.294 4.340 -0.000 0.000 0.236 238 R C 2.374 178.457 176.300 -0.363 0.000 1.137 238 R CA 1.322 57.279 56.100 -0.237 0.000 0.943 238 R CB -0.339 29.870 30.300 -0.152 0.000 0.846 238 R HN 0.285 nan 8.270 nan 0.000 0.431 239 I N 1.076 121.293 120.570 -0.587 0.000 2.394 239 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 239 I C 1.977 177.883 176.117 -0.350 0.000 1.136 239 I CA 1.179 62.077 61.300 -0.670 0.000 1.425 239 I CB -0.483 36.634 38.000 -1.471 0.000 1.079 239 I HN 0.299 nan 8.210 nan 0.000 0.425 240 I N 0.189 120.515 120.570 -0.405 0.000 2.286 240 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 240 I C 2.228 178.279 176.117 -0.111 0.000 1.104 240 I CA 0.962 62.127 61.300 -0.225 0.000 1.397 240 I CB -0.319 37.501 38.000 -0.300 0.000 1.072 240 I HN 0.200 nan 8.210 nan 0.000 0.417 241 E N 1.227 121.314 120.200 -0.187 0.000 2.110 241 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 241 E C 2.339 178.772 176.600 -0.278 0.000 0.988 241 E CA 1.308 57.598 56.400 -0.183 0.000 0.804 241 E CB -0.206 29.384 29.700 -0.183 0.000 0.745 241 E HN 0.510 nan 8.360 nan 0.000 0.458 242 A N 0.770 123.347 122.820 -0.406 0.000 1.877 242 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 242 A C 1.892 178.933 177.584 -0.905 0.000 1.186 242 A CA 1.308 52.831 52.037 -0.857 0.000 0.620 242 A CB -0.825 17.571 19.000 -1.006 0.000 0.822 242 A HN 0.245 nan 8.150 nan 0.000 0.443 243 Y N 0.024 120.035 120.300 -0.481 0.000 2.207 243 Y HA -0.137 4.413 4.550 -0.000 0.000 0.287 243 Y C 2.915 178.748 175.900 -0.111 0.000 1.156 243 Y CA 0.792 58.806 58.100 -0.144 0.000 1.182 243 Y CB -0.627 37.928 38.460 0.159 0.000 0.979 243 Y HN 0.344 nan 8.280 nan 0.000 0.521 244 A N 0.161 122.997 122.820 0.025 0.000 1.877 244 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 244 A C 2.313 179.859 177.584 -0.063 0.000 1.186 244 A CA 1.789 53.833 52.037 0.011 0.000 0.620 244 A CB -0.547 18.446 19.000 -0.011 0.000 0.822 244 A HN 0.421 nan 8.150 nan 0.000 0.443 245 R N -1.460 118.923 120.500 -0.195 0.000 2.073 245 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 245 R C 2.075 178.314 176.300 -0.103 0.000 1.134 245 R CA 1.560 57.545 56.100 -0.191 0.000 0.952 245 R CB -0.355 29.755 30.300 -0.316 0.000 0.850 245 R HN 0.727 nan 8.270 nan 0.000 0.433 246 W N 0.450 121.604 121.300 -0.243 0.000 2.388 246 W HA 0.048 4.708 4.660 -0.000 0.000 0.294 246 W C 2.364 178.753 176.519 -0.217 0.000 1.212 246 W CA 0.626 57.752 57.345 -0.365 0.000 1.271 246 W CB -0.826 28.092 29.460 -0.903 0.000 1.126 246 W HN 0.202 nan 8.180 nan 0.000 0.535 247 A N -0.050 122.820 122.820 0.084 0.000 1.968 247 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 247 A C 1.964 179.631 177.584 0.138 0.000 1.169 247 A CA 1.659 53.817 52.037 0.201 0.000 0.638 247 A CB -0.755 18.392 19.000 0.245 0.000 0.812 247 A HN 0.340 nan 8.150 nan 0.000 0.446 248 E N -0.912 119.340 120.200 0.087 0.000 2.077 248 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 248 E C 1.287 177.929 176.600 0.070 0.000 0.989 248 E CA 0.922 57.362 56.400 0.066 0.000 0.800 248 E CB -0.263 29.458 29.700 0.035 0.000 0.746 248 E HN 0.749 nan 8.360 nan 0.000 0.452 249 G N 1.107 109.955 108.800 0.081 0.000 2.147 249 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.244 249 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.244 249 G C 0.562 175.498 174.900 0.060 0.000 1.005 249 G CA 0.705 45.853 45.100 0.081 0.000 0.713 249 G HN 0.442 nan 8.290 nan 0.000 0.515 250 Q N -0.361 119.469 119.800 0.049 0.000 2.096 250 Q HA 0.269 4.609 4.340 -0.000 0.000 0.204 250 Q C 1.879 177.904 176.000 0.041 0.000 0.982 250 Q CA 2.312 58.137 55.803 0.036 0.000 0.850 250 Q CB -0.186 28.566 28.738 0.023 0.000 0.901 250 Q HN 2.092 nan 8.270 nan 0.000 0.422 251 G N 0.346 109.180 108.800 0.056 0.000 2.660 251 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.215 251 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.215 251 G C -1.079 173.852 174.900 0.051 0.000 1.345 251 G CA -0.071 45.065 45.100 0.060 0.000 0.877 251 G HN 0.331 nan 8.290 nan 0.000 0.549 252 K N -0.795 119.634 120.400 0.048 0.000 2.512 252 K HA 0.701 5.021 4.320 -0.000 0.000 0.263 252 K C 0.334 176.952 176.600 0.029 0.000 0.966 252 K CA -0.275 56.035 56.287 0.039 0.000 0.851 252 K CB 1.776 34.307 32.500 0.051 0.000 1.395 252 K HN 1.563 nan 8.250 nan 0.000 0.440 253 A N 3.553 126.384 122.820 0.020 0.000 3.046 253 A HA 0.064 4.384 4.320 -0.000 0.000 0.259 253 A C -0.190 177.401 177.584 0.011 0.000 1.843 253 A CA 0.526 52.570 52.037 0.011 0.000 1.451 253 A CB -0.575 18.427 19.000 0.003 0.000 1.025 253 A HN 0.464 nan 8.150 nan 0.000 0.625 254 K N 0.507 120.919 120.400 0.020 0.000 2.375 254 K HA 0.745 5.065 4.320 -0.000 0.000 0.249 254 K C -1.212 175.404 176.600 0.027 0.000 0.942 254 K CA -0.481 55.821 56.287 0.024 0.000 0.806 254 K CB 2.069 34.593 32.500 0.039 0.000 1.227 254 K HN 0.404 nan 8.250 nan 0.000 0.430 255 A N 2.570 125.406 122.820 0.026 0.000 2.393 255 A HA 0.573 4.893 4.320 -0.000 0.000 0.306 255 A C -1.431 176.191 177.584 0.065 0.000 1.050 255 A CA -0.666 51.393 52.037 0.037 0.000 0.724 255 A CB 1.709 20.716 19.000 0.012 0.000 1.248 255 A HN 0.356 nan 8.150 nan 0.000 0.424 256 V N 3.329 123.305 119.914 0.103 0.000 2.417 256 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 256 V C -0.453 175.756 176.094 0.193 0.000 1.024 256 V CA -0.197 62.208 62.300 0.175 0.000 0.861 256 V CB 1.377 33.330 31.823 0.216 0.000 0.985 256 V HN 0.723 nan 8.190 nan 0.000 0.436 257 I N 4.543 125.251 120.570 0.231 0.000 2.382 257 I HA 0.693 4.863 4.170 -0.000 0.000 0.286 257 I C 0.213 176.571 176.117 0.403 0.000 1.002 257 I CA -0.366 61.102 61.300 0.280 0.000 1.135 257 I CB 1.667 39.794 38.000 0.211 0.000 1.288 257 I HN 0.664 nan 8.210 nan 0.000 0.448 258 A N 7.081 130.121 122.820 0.366 0.000 2.330 258 A HA 0.905 5.225 4.320 -0.000 0.000 0.327 258 A C -1.062 176.715 177.584 0.321 0.000 1.155 258 A CA -0.321 51.912 52.037 0.326 0.000 0.803 258 A CB 1.048 20.136 19.000 0.147 0.000 1.208 258 A HN 0.782 nan 8.150 nan 0.000 0.477 259 Y N -0.545 119.808 120.300 0.087 0.000 2.925 259 Y HA 0.781 5.331 4.550 -0.000 0.000 0.349 259 Y C -1.666 174.246 175.900 0.020 0.000 1.342 259 Y CA -0.987 57.118 58.100 0.007 0.000 1.093 259 Y CB 0.784 39.301 38.460 0.095 0.000 1.571 259 Y HN 0.587 nan 8.280 nan 0.000 0.438 260 D N -0.490 119.730 120.400 -0.300 0.000 2.694 260 D HA 0.476 5.116 4.640 -0.000 0.000 0.260 260 D C -1.780 174.538 176.300 0.029 0.000 1.250 260 D CA 0.118 53.908 54.000 -0.350 0.000 0.763 260 D CB 2.733 43.378 40.800 -0.258 0.000 1.311 260 D HN 0.897 nan 8.370 nan 0.000 0.420 261 T N -0.263 114.298 114.554 0.012 0.000 2.816 261 T HA 0.509 4.859 4.350 -0.000 0.000 0.299 261 T C 0.078 174.725 174.700 -0.089 0.000 1.230 261 T CA -0.269 61.866 62.100 0.057 0.000 1.007 261 T CB 1.567 70.557 68.868 0.204 0.000 1.289 261 T HN 0.356 nan 8.240 nan 0.000 0.508 262 M N 0.139 119.638 119.600 -0.169 0.000 2.740 262 M HA 0.350 4.830 4.480 -0.000 0.000 0.253 262 M C 0.438 176.285 176.300 -0.756 0.000 1.341 262 M CA 0.431 55.420 55.300 -0.519 0.000 1.176 262 M CB 0.753 33.005 32.600 -0.581 0.000 1.310 262 M HN 0.659 nan 8.290 nan 0.000 0.531 263 W N -0.046 121.304 121.300 0.083 0.000 2.499 263 W HA 0.489 5.149 4.660 -0.000 0.000 0.362 263 W C 0.237 176.804 176.519 0.080 0.000 0.945 263 W CA -0.364 57.026 57.345 0.077 0.000 1.721 263 W CB 0.656 30.165 29.460 0.081 0.000 1.156 263 W HN 0.020 nan 8.180 nan 0.000 0.547 264 L N -1.322 120.040 121.223 0.231 0.000 4.383 264 L HA -0.408 3.932 4.340 -0.000 0.000 0.402 264 L C 1.741 178.715 176.870 0.174 0.000 0.803 264 L CA 0.891 55.847 54.840 0.193 0.000 2.175 264 L CB -1.757 40.404 42.059 0.169 0.000 1.434 264 L HN -0.092 nan 8.230 nan 0.000 0.591 265 S N -0.478 115.337 115.700 0.192 0.000 2.356 265 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 265 S C 1.690 176.380 174.600 0.149 0.000 1.032 265 S CA 2.170 60.462 58.200 0.154 0.000 1.005 265 S CB -0.219 63.076 63.200 0.160 0.000 0.867 265 S HN 0.580 nan 8.310 nan 0.000 0.449 266 T N 1.645 116.315 114.554 0.193 0.000 2.881 266 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 266 T C 1.742 176.567 174.700 0.207 0.000 1.068 266 T CA 1.224 63.482 62.100 0.264 0.000 1.131 266 T CB -0.211 68.826 68.868 0.281 0.000 0.871 266 T HN 0.525 nan 8.240 nan 0.000 0.479 267 E N 1.097 121.385 120.200 0.146 0.000 2.072 267 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 267 E C 2.063 178.627 176.600 -0.059 0.000 0.985 267 E CA 0.936 57.315 56.400 -0.034 0.000 0.801 267 E CB 0.043 29.841 29.700 0.162 0.000 0.750 267 E HN 0.396 nan 8.360 nan 0.000 0.452 268 K N -0.156 120.258 120.400 0.023 0.000 2.147 268 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 268 K C 2.156 178.756 176.600 -0.001 0.000 1.049 268 K CA 1.419 57.722 56.287 0.026 0.000 0.936 268 K CB -0.047 32.476 32.500 0.039 0.000 0.722 268 K HN 0.230 nan 8.250 nan 0.000 0.446 269 M N -0.015 119.563 119.600 -0.038 0.000 2.200 269 M HA -0.088 4.392 4.480 -0.000 0.000 0.265 269 M C 2.385 178.457 176.300 -0.379 0.000 1.066 269 M CA 1.270 56.479 55.300 -0.152 0.000 1.127 269 M CB -0.210 32.337 32.600 -0.087 0.000 1.379 269 M HN 0.202 nan 8.290 nan 0.000 0.420 270 A N -0.553 122.038 122.820 -0.382 0.000 1.908 270 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 270 A C 1.803 179.205 177.584 -0.303 0.000 1.181 270 A CA 2.167 53.910 52.037 -0.490 0.000 0.627 270 A CB -1.057 17.584 19.000 -0.597 0.000 0.818 270 A HN 0.534 nan 8.150 nan 0.000 0.445 271 H N -0.213 118.708 119.070 -0.248 0.000 2.321 271 H HA 0.062 4.618 4.556 -0.000 0.000 0.300 271 H C 2.252 177.515 175.328 -0.108 0.000 1.087 271 H CA 1.874 57.835 56.048 -0.145 0.000 1.319 271 H CB -0.266 29.442 29.762 -0.090 0.000 1.379 271 H HN 0.400 nan 8.280 nan 0.000 0.501 272 A N 0.496 123.264 122.820 -0.088 0.000 1.883 272 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 272 A C 2.532 180.037 177.584 -0.132 0.000 1.186 272 A CA 1.666 53.669 52.037 -0.057 0.000 0.624 272 A CB -1.015 17.979 19.000 -0.011 0.000 0.822 272 A HN 0.464 nan 8.150 nan 0.000 0.444 273 L N -1.305 119.775 121.223 -0.238 0.000 2.042 273 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 273 L C 2.836 179.559 176.870 -0.245 0.000 1.076 273 L CA 1.985 56.663 54.840 -0.270 0.000 0.749 273 L CB -0.430 41.394 42.059 -0.393 0.000 0.893 273 L HN 0.617 nan 8.230 nan 0.000 0.432 274 M N -0.271 119.173 119.600 -0.260 0.000 2.086 274 M HA -0.232 4.248 4.480 -0.000 0.000 0.261 274 M C 1.730 177.888 176.300 -0.236 0.000 1.067 274 M CA 1.902 57.059 55.300 -0.238 0.000 1.116 274 M CB -0.157 32.283 32.600 -0.267 0.000 1.348 274 M HN 0.146 nan 8.290 nan 0.000 0.407 275 D N 0.147 120.392 120.400 -0.259 0.000 2.149 275 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 275 D C 1.930 178.122 176.300 -0.181 0.000 0.990 275 D CA 1.650 55.573 54.000 -0.129 0.000 0.839 275 D CB -0.614 40.194 40.800 0.014 0.000 0.948 275 D HN 0.627 nan 8.370 nan 0.000 0.460 276 G N 0.519 109.071 108.800 -0.413 0.000 2.402 276 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 276 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 276 G C 1.813 176.459 174.900 -0.424 0.000 1.162 276 G CA 0.175 44.778 45.100 -0.827 0.000 0.777 276 G HN 0.244 nan 8.290 nan 0.000 0.539 277 L N 0.204 121.265 121.223 -0.271 0.000 2.046 277 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 277 L C 2.970 179.760 176.870 -0.135 0.000 1.077 277 L CA 0.471 55.207 54.840 -0.174 0.000 0.747 277 L CB -0.301 41.680 42.059 -0.131 0.000 0.896 277 L HN 0.093 nan 8.230 nan 0.000 0.432 278 V N -0.332 119.505 119.914 -0.129 0.000 2.453 278 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 278 V C 2.643 178.696 176.094 -0.067 0.000 1.048 278 V CA 1.621 63.872 62.300 -0.082 0.000 1.049 278 V CB -0.695 31.086 31.823 -0.070 0.000 0.672 278 V HN 0.467 nan 8.190 nan 0.000 0.457 279 A N 0.529 123.297 122.820 -0.087 0.000 1.969 279 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 279 A C 2.200 179.746 177.584 -0.064 0.000 1.169 279 A CA 1.557 53.566 52.037 -0.047 0.000 0.635 279 A CB -0.854 18.139 19.000 -0.012 0.000 0.810 279 A HN 0.551 nan 8.150 nan 0.000 0.445 280 G N -1.489 107.246 108.800 -0.109 0.000 3.061 280 G HA2 0.366 4.326 3.960 -0.000 0.000 0.208 280 G HA3 0.366 4.326 3.960 -0.000 0.000 0.208 280 G C 1.047 175.915 174.900 -0.054 0.000 1.175 280 G CA 0.493 45.542 45.100 -0.084 0.000 0.812 280 G HN 1.615 nan 8.290 nan 0.000 0.523 281 G N -1.530 107.243 108.800 -0.045 0.000 2.182 281 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 281 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 281 G C 0.179 175.063 174.900 -0.028 0.000 1.042 281 G CA 0.147 45.230 45.100 -0.029 0.000 0.775 281 G HN 0.885 nan 8.290 nan 0.000 0.501 282 C N 0.014 119.291 119.300 -0.038 0.000 2.456 282 C HA 0.761 5.221 4.460 -0.000 0.000 0.325 282 C C 0.620 175.593 174.990 -0.028 0.000 1.217 282 C CA -0.647 58.352 59.018 -0.031 0.000 1.687 282 C CB 1.411 29.126 27.740 -0.042 0.000 2.270 282 C HN 0.654 nan 8.230 nan 0.000 0.499 283 E N 3.195 123.386 120.200 -0.015 0.000 2.313 283 E HA 0.546 4.896 4.350 -0.000 0.000 0.276 283 E C -1.240 175.351 176.600 -0.015 0.000 1.031 283 E CA -0.206 56.186 56.400 -0.012 0.000 0.857 283 E CB 0.972 30.673 29.700 0.002 0.000 1.040 283 E HN 0.590 nan 8.360 nan 0.000 0.408 284 V N 4.751 124.648 119.914 -0.028 0.000 2.680 284 V HA 0.390 4.510 4.120 -0.000 0.000 0.309 284 V C -0.452 175.611 176.094 -0.051 0.000 1.052 284 V CA -0.933 61.347 62.300 -0.033 0.000 0.908 284 V CB 2.016 33.805 31.823 -0.056 0.000 1.001 284 V HN 0.635 nan 8.190 nan 0.000 0.431 285 K N 4.382 124.753 120.400 -0.049 0.000 2.450 285 K HA 0.547 4.867 4.320 -0.000 0.000 0.257 285 K C -1.258 175.215 176.600 -0.212 0.000 0.953 285 K CA -0.417 55.768 56.287 -0.169 0.000 0.844 285 K CB 2.538 34.990 32.500 -0.080 0.000 1.103 285 K HN 0.591 nan 8.250 nan 0.000 0.429 286 L N 3.967 125.005 121.223 -0.309 0.000 2.287 286 L HA 0.514 4.854 4.340 -0.000 0.000 0.287 286 L C -1.425 175.291 176.870 -0.257 0.000 1.022 286 L CA -0.738 54.025 54.840 -0.127 0.000 0.814 286 L CB 0.431 42.485 42.059 -0.009 0.000 1.217 286 L HN 0.396 nan 8.230 nan 0.000 0.420 287 F N 4.449 124.518 119.950 0.197 0.000 2.460 287 F HA 0.382 4.909 4.527 -0.000 0.000 0.341 287 F C 0.096 175.918 175.800 0.037 0.000 1.130 287 F CA -0.695 57.373 58.000 0.114 0.000 0.962 287 F CB 1.545 40.579 39.000 0.056 0.000 1.171 287 F HN 0.331 nan 8.300 nan 0.000 0.436 288 K N 4.634 125.093 120.400 0.099 0.000 2.284 288 K HA 0.311 4.631 4.320 -0.000 0.000 0.287 288 K C 0.806 177.319 176.600 -0.145 0.000 1.081 288 K CA -0.196 55.902 56.287 -0.314 0.000 0.910 288 K CB 0.568 32.950 32.500 -0.197 0.000 1.088 288 K HN 0.803 nan 8.250 nan 0.000 0.478 289 L N 2.531 123.635 121.223 -0.200 0.000 2.081 289 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 289 L C 2.063 178.878 176.870 -0.092 0.000 1.080 289 L CA 1.594 56.366 54.840 -0.112 0.000 0.754 289 L CB -0.423 41.560 42.059 -0.127 0.000 0.893 289 L HN 0.698 nan 8.230 nan 0.000 0.433 290 S N -2.079 113.552 115.700 -0.115 0.000 2.603 290 S HA -0.006 4.464 4.470 -0.000 0.000 0.229 290 S C 1.185 175.756 174.600 -0.047 0.000 0.972 290 S CA 0.269 58.421 58.200 -0.080 0.000 0.935 290 S CB 0.294 63.438 63.200 -0.092 0.000 0.769 290 S HN 0.210 nan 8.310 nan 0.000 0.536 291 V N 0.578 120.472 119.914 -0.032 0.000 3.372 291 V HA 0.332 4.452 4.120 -0.000 0.000 0.304 291 V C -0.101 176.015 176.094 0.036 0.000 1.530 291 V CA 0.004 62.304 62.300 0.000 0.000 1.080 291 V CB 0.650 32.471 31.823 -0.003 0.000 0.929 291 V HN 0.448 nan 8.190 nan 0.000 0.455 292 S N -0.015 115.709 115.700 0.040 0.000 2.638 292 S HA 0.542 5.012 4.470 -0.000 0.000 0.302 292 S C -1.036 173.570 174.600 0.009 0.000 1.096 292 S CA -0.526 57.721 58.200 0.079 0.000 0.953 292 S CB 2.357 65.666 63.200 0.183 0.000 1.107 292 S HN 0.326 nan 8.310 nan 0.000 0.503 293 D N 0.484 120.886 120.400 0.003 0.000 2.313 293 D HA 0.223 4.863 4.640 -0.000 0.000 0.239 293 D C 1.168 177.384 176.300 -0.140 0.000 1.142 293 D CA -0.449 53.537 54.000 -0.023 0.000 0.847 293 D CB 0.659 41.497 40.800 0.064 0.000 1.082 293 D HN 0.449 nan 8.370 nan 0.000 0.480 294 R N 3.300 123.718 120.500 -0.136 0.000 2.119 294 R HA -0.242 4.098 4.340 -0.000 0.000 0.246 294 R C 0.917 177.086 176.300 -0.218 0.000 1.146 294 R CA 1.962 57.954 56.100 -0.179 0.000 0.962 294 R CB -0.062 30.166 30.300 -0.120 0.000 0.863 294 R HN 0.568 nan 8.270 nan 0.000 0.442 295 N N -0.018 118.547 118.700 -0.226 0.000 2.244 295 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 295 N C 1.025 176.381 175.510 -0.257 0.000 1.016 295 N CA 1.225 54.098 53.050 -0.294 0.000 0.866 295 N CB 0.004 38.173 38.487 -0.529 0.000 0.980 295 N HN 0.232 nan 8.380 nan 0.000 0.430 296 D N 0.030 120.302 120.400 -0.213 0.000 2.183 296 D HA -0.034 4.606 4.640 -0.000 0.000 0.203 296 D C 1.936 178.065 176.300 -0.285 0.000 0.969 296 D CA 0.544 54.458 54.000 -0.144 0.000 0.842 296 D CB -0.050 40.742 40.800 -0.013 0.000 0.957 296 D HN 0.069 nan 8.370 nan 0.000 0.484 297 V N 1.657 121.244 119.914 -0.544 0.000 2.307 297 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 297 V C 2.486 178.366 176.094 -0.356 0.000 1.045 297 V CA 0.861 62.655 62.300 -0.843 0.000 1.024 297 V CB -0.155 31.167 31.823 -0.836 0.000 0.651 297 V HN 0.163 nan 8.190 nan 0.000 0.449 298 I N 0.504 120.924 120.570 -0.250 0.000 2.208 298 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 298 I C 2.467 178.513 176.117 -0.118 0.000 1.097 298 I CA 1.886 63.095 61.300 -0.152 0.000 1.363 298 I CB -1.146 36.776 38.000 -0.131 0.000 1.051 298 I HN 0.420 nan 8.210 nan 0.000 0.413 299 K N 0.990 121.317 120.400 -0.122 0.000 2.103 299 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 299 K C 1.880 178.446 176.600 -0.056 0.000 1.048 299 K CA 1.403 57.633 56.287 -0.093 0.000 0.930 299 K CB 0.107 32.569 32.500 -0.063 0.000 0.716 299 K HN 0.165 nan 8.250 nan 0.000 0.444 300 E N 0.739 120.936 120.200 -0.005 0.000 2.152 300 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 300 E C 1.984 178.615 176.600 0.052 0.000 0.983 300 E CA 0.865 57.312 56.400 0.079 0.000 0.818 300 E CB -0.078 29.770 29.700 0.247 0.000 0.758 300 E HN 0.479 nan 8.360 nan 0.000 0.467 301 I N 0.726 121.303 120.570 0.011 0.000 2.493 301 I HA -0.230 3.940 4.170 -0.000 0.000 0.254 301 I C 2.354 178.468 176.117 -0.004 0.000 1.160 301 I CA 0.246 61.553 61.300 0.011 0.000 1.445 301 I CB -0.175 37.817 38.000 -0.013 0.000 1.086 301 I HN 0.080 nan 8.210 nan 0.000 0.433 302 L N 1.013 122.210 121.223 -0.044 0.000 2.043 302 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 302 L C 1.747 178.611 176.870 -0.010 0.000 1.075 302 L CA 2.108 56.905 54.840 -0.071 0.000 0.752 302 L CB -0.550 41.366 42.059 -0.238 0.000 0.891 302 L HN 0.221 nan 8.230 nan 0.000 0.432 303 D N -0.297 120.114 120.400 0.017 0.000 2.354 303 D HA 0.173 4.813 4.640 -0.000 0.000 0.209 303 D C 0.930 177.268 176.300 0.063 0.000 1.015 303 D CA 0.743 54.790 54.000 0.077 0.000 0.867 303 D CB -0.085 40.778 40.800 0.105 0.000 0.933 303 D HN 0.418 nan 8.370 nan 0.000 0.520 304 A N 0.648 123.499 122.820 0.051 0.000 2.407 304 A HA 0.239 4.559 4.320 -0.000 0.000 0.248 304 A C 1.161 178.770 177.584 0.042 0.000 1.082 304 A CA -0.137 51.929 52.037 0.050 0.000 0.785 304 A CB 0.620 19.655 19.000 0.057 0.000 1.020 304 A HN -0.010 nan 8.150 nan 0.000 0.489 305 R N 0.328 120.850 120.500 0.036 0.000 2.308 305 R HA 0.319 4.659 4.340 -0.000 0.000 0.202 305 R C 0.225 176.542 176.300 0.027 0.000 0.898 305 R CA 0.799 56.917 56.100 0.030 0.000 1.046 305 R CB 0.488 30.802 30.300 0.024 0.000 1.026 305 R HN 0.757 nan 8.270 nan 0.000 0.512 306 A N 0.651 123.490 122.820 0.031 0.000 2.414 306 A HA 0.612 4.932 4.320 -0.000 0.000 0.306 306 A C -1.067 176.547 177.584 0.050 0.000 1.054 306 A CA -0.491 51.567 52.037 0.034 0.000 0.724 306 A CB 2.035 21.049 19.000 0.023 0.000 1.267 306 A HN -0.032 nan 8.150 nan 0.000 0.418 307 V N 3.743 123.691 119.914 0.056 0.000 2.419 307 V HA 0.367 4.487 4.120 -0.000 0.000 0.287 307 V C -0.695 175.457 176.094 0.096 0.000 1.017 307 V CA -0.238 62.106 62.300 0.073 0.000 0.844 307 V CB 1.116 32.970 31.823 0.051 0.000 1.011 307 V HN 0.745 nan 8.190 nan 0.000 0.429 308 L N 5.342 126.652 121.223 0.145 0.000 2.307 308 L HA 0.768 5.107 4.340 -0.000 0.000 0.284 308 L C -0.668 176.352 176.870 0.250 0.000 1.023 308 L CA -0.835 54.141 54.840 0.226 0.000 0.810 308 L CB 1.776 44.003 42.059 0.279 0.000 1.231 308 L HN 0.287 nan 8.230 nan 0.000 0.423 309 V N 1.705 121.696 119.914 0.130 0.000 2.487 309 V HA 0.774 4.894 4.120 -0.000 0.000 0.298 309 V C 0.386 176.186 176.094 -0.491 0.000 1.028 309 V CA -0.376 61.892 62.300 -0.053 0.000 0.860 309 V CB 1.839 33.632 31.823 -0.049 0.000 0.991 309 V HN 0.948 nan 8.190 nan 0.000 0.427 310 G N 2.002 110.334 108.800 -0.780 0.000 2.533 310 G HA2 0.751 4.711 3.960 -0.000 0.000 0.304 310 G HA3 0.751 4.711 3.960 -0.000 0.000 0.304 310 G C -0.990 173.626 174.900 -0.473 0.000 1.263 310 G CA -0.615 43.638 45.100 -1.412 0.000 0.964 310 G HN 0.883 nan 8.290 nan 0.000 0.479 311 S N 0.735 116.236 115.700 -0.331 0.000 2.578 311 S HA 0.662 5.132 4.470 -0.000 0.000 0.285 311 S C -3.072 171.494 174.600 -0.057 0.000 1.126 311 S CA -0.641 57.486 58.200 -0.121 0.000 0.878 311 S CB 2.021 65.149 63.200 -0.120 0.000 1.091 311 S HN 0.336 nan 8.310 nan 0.000 0.450 312 P HA 0.386 nan 4.420 nan 0.000 0.289 312 P C -0.822 176.460 177.300 -0.031 0.000 1.299 312 P CA -0.252 62.853 63.100 0.009 0.000 0.766 312 P CB 0.445 32.160 31.700 0.026 0.000 1.226 313 T N -2.056 112.467 114.554 -0.051 0.000 2.829 313 T HA 0.766 5.116 4.350 -0.000 0.000 0.280 313 T C -0.543 174.088 174.700 -0.114 0.000 0.999 313 T CA -0.606 61.437 62.100 -0.095 0.000 0.983 313 T CB -0.155 68.629 68.868 -0.140 0.000 0.968 313 T HN 0.116 nan 8.240 nan 0.000 0.446 314 I N 1.810 122.332 120.570 -0.079 0.000 2.498 314 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 314 I C -0.038 176.062 176.117 -0.027 0.000 1.032 314 I CA -0.945 60.328 61.300 -0.044 0.000 1.073 314 I CB 1.475 39.466 38.000 -0.015 0.000 1.251 314 I HN 0.640 nan 8.210 nan 0.000 0.426 315 N N 5.344 124.052 118.700 0.014 0.000 2.705 315 N HA -0.260 4.480 4.740 -0.000 0.000 0.255 315 N C -0.117 175.401 175.510 0.012 0.000 1.008 315 N CA 0.975 54.054 53.050 0.049 0.000 0.742 315 N CB -1.014 37.502 38.487 0.048 0.000 0.906 315 N HN 0.941 nan 8.380 nan 0.000 0.541 316 N N -1.954 116.729 118.700 -0.028 0.000 2.690 316 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 316 N C -0.314 175.164 175.510 -0.054 0.000 1.125 316 N CA 1.650 54.669 53.050 -0.051 0.000 0.794 316 N CB -0.413 38.071 38.487 -0.005 0.000 1.152 316 N HN 0.648 nan 8.380 nan 0.000 0.571 317 D N -0.075 120.295 120.400 -0.050 0.000 2.687 317 D HA 0.525 5.165 4.640 -0.000 0.000 0.264 317 D C 0.384 176.651 176.300 -0.056 0.000 1.091 317 D CA -0.598 53.373 54.000 -0.047 0.000 1.123 317 D CB 1.969 42.750 40.800 -0.031 0.000 1.407 317 D HN 0.060 nan 8.370 nan 0.000 0.591 318 I N -1.214 119.324 120.570 -0.054 0.000 3.021 318 I HA 0.328 4.498 4.170 -0.000 0.000 0.303 318 I C -0.092 175.991 176.117 -0.056 0.000 1.044 318 I CA -0.789 60.475 61.300 -0.061 0.000 1.266 318 I CB 0.552 38.513 38.000 -0.065 0.000 1.447 318 I HN 0.109 nan 8.210 nan 0.000 0.593 319 L N 4.012 125.198 121.223 -0.062 0.000 2.410 319 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 319 L C -1.733 175.100 176.870 -0.062 0.000 1.144 319 L CA -1.569 53.233 54.840 -0.062 0.000 0.863 319 L CB 0.301 42.317 42.059 -0.072 0.000 1.140 319 L HN 0.464 nan 8.230 nan 0.000 0.463 320 P HA -0.170 nan 4.420 nan 0.000 0.218 320 P C 1.456 178.721 177.300 -0.059 0.000 1.146 320 P CA 1.168 64.238 63.100 -0.051 0.000 0.813 320 P CB 0.047 31.721 31.700 -0.043 0.000 0.778 321 V N -3.467 116.406 119.914 -0.068 0.000 2.759 321 V HA -0.130 3.990 4.120 -0.000 0.000 0.256 321 V C 1.988 178.035 176.094 -0.080 0.000 1.080 321 V CA 1.451 63.706 62.300 -0.075 0.000 1.101 321 V CB -1.558 30.212 31.823 -0.089 0.000 0.698 321 V HN -0.017 nan 8.190 nan 0.000 0.477 322 V N 0.253 120.119 119.914 -0.080 0.000 3.129 322 V HA -0.078 4.042 4.120 -0.000 0.000 0.259 322 V C 2.605 178.658 176.094 -0.069 0.000 1.116 322 V CA 1.526 63.778 62.300 -0.080 0.000 1.127 322 V CB -0.211 31.560 31.823 -0.087 0.000 0.742 322 V HN 0.561 nan 8.190 nan 0.000 0.474 323 S N 0.843 116.506 115.700 -0.061 0.000 2.359 323 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 323 S C -0.047 174.522 174.600 -0.052 0.000 1.035 323 S CA 1.988 60.156 58.200 -0.053 0.000 1.018 323 S CB -1.290 61.882 63.200 -0.047 0.000 0.876 323 S HN 0.497 nan 8.310 nan 0.000 0.448 324 P HA -0.103 nan 4.420 nan 0.000 0.215 324 P C 1.696 178.961 177.300 -0.057 0.000 1.157 324 P CA 0.754 63.822 63.100 -0.053 0.000 0.874 324 P CB -0.117 31.549 31.700 -0.057 0.000 0.790 325 L N -0.918 120.265 121.223 -0.067 0.000 2.046 325 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 325 L C 2.092 178.927 176.870 -0.059 0.000 1.077 325 L CA 1.910 56.706 54.840 -0.072 0.000 0.747 325 L CB -1.029 40.982 42.059 -0.080 0.000 0.896 325 L HN 0.015 nan 8.230 nan 0.000 0.432 326 L N -0.523 120.668 121.223 -0.053 0.000 2.027 326 L HA -0.228 4.112 4.340 -0.000 0.000 0.206 326 L C 2.311 179.156 176.870 -0.041 0.000 1.074 326 L CA 1.420 56.233 54.840 -0.045 0.000 0.745 326 L CB -0.660 41.371 42.059 -0.046 0.000 0.898 326 L HN 0.252 nan 8.230 nan 0.000 0.433 327 D N -0.385 119.991 120.400 -0.040 0.000 2.264 327 D HA -0.186 4.454 4.640 -0.000 0.000 0.208 327 D C 1.516 177.795 176.300 -0.035 0.000 0.966 327 D CA 1.135 55.114 54.000 -0.034 0.000 0.864 327 D CB 0.067 40.848 40.800 -0.031 0.000 0.933 327 D HN 0.300 nan 8.370 nan 0.000 0.499 328 D N 0.106 120.482 120.400 -0.040 0.000 2.194 328 D HA -0.005 4.635 4.640 -0.000 0.000 0.204 328 D C 2.297 178.567 176.300 -0.049 0.000 0.964 328 D CA 0.290 54.265 54.000 -0.042 0.000 0.846 328 D CB 0.078 40.849 40.800 -0.048 0.000 0.962 328 D HN 0.140 nan 8.370 nan 0.000 0.490 329 L N -0.405 120.788 121.223 -0.049 0.000 2.072 329 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 329 L C 2.432 179.275 176.870 -0.045 0.000 1.079 329 L CA 0.429 55.241 54.840 -0.048 0.000 0.752 329 L CB -0.199 41.836 42.059 -0.039 0.000 0.906 329 L HN -0.012 nan 8.230 nan 0.000 0.436 330 V N 0.181 120.072 119.914 -0.039 0.000 2.287 330 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 330 V C 2.572 178.640 176.094 -0.042 0.000 1.053 330 V CA 2.122 64.401 62.300 -0.035 0.000 1.027 330 V CB -1.277 30.529 31.823 -0.029 0.000 0.646 330 V HN 0.577 nan 8.190 nan 0.000 0.447 331 G N -0.642 108.131 108.800 -0.045 0.000 2.421 331 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 331 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 331 G C 1.512 176.356 174.900 -0.093 0.000 1.143 331 G CA 0.442 45.510 45.100 -0.053 0.000 0.784 331 G HN 0.481 nan 8.290 nan 0.000 0.541 332 L N -0.715 120.451 121.223 -0.096 0.000 2.395 332 L HA 0.177 4.517 4.340 -0.000 0.000 0.218 332 L C 0.965 177.750 176.870 -0.141 0.000 1.130 332 L CA -0.113 54.644 54.840 -0.139 0.000 0.826 332 L CB -0.110 41.884 42.059 -0.109 0.000 0.941 332 L HN 0.158 nan 8.230 nan 0.000 0.451 333 R N -0.750 119.693 120.500 -0.096 0.000 3.127 333 R HA -0.146 4.194 4.340 -0.000 0.000 0.247 333 R C -2.243 174.025 176.300 -0.054 0.000 0.896 333 R CA -0.489 55.569 56.100 -0.071 0.000 0.624 333 R CB -1.779 28.474 30.300 -0.080 0.000 1.154 333 R HN 0.196 nan 8.270 nan 0.000 0.474 334 P HA -0.084 nan 4.420 nan 0.000 0.264 334 P C -0.276 177.024 177.300 0.001 0.000 1.183 334 P CA 0.315 63.405 63.100 -0.017 0.000 0.763 334 P CB 0.597 32.289 31.700 -0.012 0.000 0.807 335 K N 3.781 124.193 120.400 0.019 0.000 2.183 335 K HA 0.209 4.529 4.320 -0.000 0.000 0.274 335 K C 0.073 176.693 176.600 0.033 0.000 1.009 335 K CA -0.481 55.824 56.287 0.030 0.000 0.888 335 K CB 0.057 32.587 32.500 0.050 0.000 1.078 335 K HN 0.403 nan 8.250 nan 0.000 0.459 336 N N 3.156 121.873 118.700 0.028 0.000 2.708 336 N HA -0.152 4.588 4.740 -0.000 0.000 0.255 336 N C -1.802 173.723 175.510 0.025 0.000 1.046 336 N CA 0.938 54.004 53.050 0.027 0.000 0.715 336 N CB -0.402 38.104 38.487 0.032 0.000 0.895 336 N HN 0.564 nan 8.380 nan 0.000 0.545 337 K N 0.130 120.543 120.400 0.021 0.000 2.316 337 K HA 0.585 4.905 4.320 -0.000 0.000 0.251 337 K C -0.385 176.227 176.600 0.020 0.000 0.934 337 K CA -0.841 55.459 56.287 0.022 0.000 0.802 337 K CB 2.230 34.742 32.500 0.020 0.000 1.171 337 K HN 0.015 nan 8.250 nan 0.000 0.426 338 V N 0.952 120.879 119.914 0.021 0.000 2.612 338 V HA 0.729 4.849 4.120 -0.000 0.000 0.301 338 V C 0.549 176.659 176.094 0.027 0.000 1.046 338 V CA -0.355 61.957 62.300 0.021 0.000 0.946 338 V CB 1.797 33.630 31.823 0.016 0.000 1.003 338 V HN 0.975 nan 8.190 nan 0.000 0.459 339 G N 2.442 111.260 108.800 0.030 0.000 2.727 339 G HA2 0.769 4.729 3.960 -0.000 0.000 0.289 339 G HA3 0.769 4.729 3.960 -0.000 0.000 0.289 339 G C -2.048 172.884 174.900 0.054 0.000 1.418 339 G CA -0.612 44.515 45.100 0.044 0.000 0.818 339 G HN 0.740 nan 8.290 nan 0.000 0.486 340 L N -0.692 120.581 121.223 0.084 0.000 2.545 340 L HA 0.809 5.149 4.340 -0.000 0.000 0.258 340 L C -0.587 176.378 176.870 0.159 0.000 0.942 340 L CA -0.394 54.514 54.840 0.113 0.000 0.855 340 L CB 1.967 44.100 42.059 0.122 0.000 1.374 340 L HN 1.173 nan 8.230 nan 0.000 0.411 341 A N 3.071 125.972 122.820 0.135 0.000 2.340 341 A HA 0.960 5.280 4.320 -0.000 0.000 0.331 341 A C -1.205 176.494 177.584 0.191 0.000 1.140 341 A CA -0.298 51.786 52.037 0.078 0.000 0.801 341 A CB 0.979 19.982 19.000 0.006 0.000 1.234 341 A HN 1.015 nan 8.150 nan 0.000 0.469 342 F N -1.097 118.874 119.950 0.034 0.000 2.741 342 F HA 0.891 5.418 4.527 -0.000 0.000 0.313 342 F C -0.067 175.764 175.800 0.051 0.000 1.153 342 F CA -0.335 57.688 58.000 0.037 0.000 0.931 342 F CB 1.004 40.020 39.000 0.027 0.000 1.335 342 F HN 1.538 nan 8.300 nan 0.000 0.460 343 G N -0.128 108.846 108.800 0.291 0.000 2.339 343 G HA2 0.626 4.586 3.960 -0.000 0.000 0.302 343 G HA3 0.626 4.586 3.960 -0.000 0.000 0.302 343 G C -2.069 172.933 174.900 0.169 0.000 1.425 343 G CA -0.262 44.943 45.100 0.173 0.000 0.899 343 G HN 1.503 nan 8.290 nan 0.000 0.619 344 A N -0.634 122.259 122.820 0.121 0.000 2.247 344 A HA 1.103 5.423 4.320 -0.000 0.000 0.313 344 A C -0.508 177.100 177.584 0.040 0.000 1.109 344 A CA 0.001 52.059 52.037 0.035 0.000 0.890 344 A CB 1.181 20.204 19.000 0.038 0.000 1.239 344 A HN 2.321 nan 8.150 nan 0.000 0.506 345 Y N -4.666 115.552 120.300 -0.136 0.000 2.702 345 Y HA 0.586 5.136 4.550 -0.000 0.000 0.336 345 Y C 0.389 175.968 175.900 -0.535 0.000 1.203 345 Y CA -0.430 57.483 58.100 -0.312 0.000 1.072 345 Y CB 0.696 38.967 38.460 -0.315 0.000 1.327 345 Y HN 0.746 nan 8.280 nan 0.000 0.456 346 G N -0.541 107.858 108.800 -0.668 0.000 2.709 346 G HA2 0.251 4.211 3.960 -0.000 0.000 0.208 346 G HA3 0.251 4.211 3.960 -0.000 0.000 0.208 346 G C 0.146 174.631 174.900 -0.690 0.000 1.129 346 G CA 0.550 44.861 45.100 -1.314 0.000 0.793 346 G HN 1.015 nan 8.290 nan 0.000 0.524 347 W N -2.512 118.705 121.300 -0.139 0.000 5.536 347 W HA 0.351 5.011 4.660 -0.000 0.000 0.165 347 W C 1.792 178.301 176.519 -0.017 0.000 1.879 347 W CA 0.672 57.988 57.345 -0.048 0.000 1.983 347 W CB -0.115 29.316 29.460 -0.047 0.000 0.657 347 W HN -0.031 nan 8.180 nan 0.000 1.106 348 G N 0.649 109.423 108.800 -0.045 0.000 2.719 348 G HA2 0.425 4.385 3.960 -0.000 0.000 0.211 348 G HA3 0.425 4.385 3.960 -0.000 0.000 0.211 348 G C 0.977 175.646 174.900 -0.385 0.000 1.140 348 G CA 0.828 45.878 45.100 -0.084 0.000 0.790 348 G HN 1.010 nan 8.290 nan 0.000 0.529 349 G N -1.100 107.384 108.800 -0.527 0.000 2.693 349 G HA2 0.359 4.319 3.960 -0.000 0.000 0.226 349 G HA3 0.359 4.319 3.960 -0.000 0.000 0.226 349 G C 0.778 175.504 174.900 -0.292 0.000 1.354 349 G CA 0.583 45.369 45.100 -0.523 0.000 0.873 349 G HN 1.719 nan 8.290 nan 0.000 0.562 350 G N -3.309 105.359 108.800 -0.220 0.000 3.382 350 G HA2 0.374 4.334 3.960 -0.000 0.000 0.214 350 G HA3 0.374 4.334 3.960 -0.000 0.000 0.214 350 G C 1.568 176.406 174.900 -0.103 0.000 1.025 350 G CA 1.394 46.411 45.100 -0.138 0.000 0.869 350 G HN 2.286 nan 8.290 nan 0.000 0.458 351 A N 0.339 123.099 122.820 -0.100 0.000 1.968 351 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 351 A C 2.082 179.625 177.584 -0.069 0.000 1.169 351 A CA 2.428 54.419 52.037 -0.077 0.000 0.638 351 A CB -0.317 18.641 19.000 -0.071 0.000 0.812 351 A HN 0.510 nan 8.150 nan 0.000 0.446 352 Q N 0.330 120.090 119.800 -0.066 0.000 2.084 352 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 352 Q C 1.883 177.856 176.000 -0.045 0.000 0.978 352 Q CA 2.209 57.984 55.803 -0.047 0.000 0.844 352 Q CB -0.255 28.462 28.738 -0.034 0.000 0.898 352 Q HN 0.693 nan 8.270 nan 0.000 0.426 353 K N -0.346 120.021 120.400 -0.056 0.000 2.025 353 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 353 K C 2.091 178.666 176.600 -0.040 0.000 1.049 353 K CA 1.552 57.811 56.287 -0.045 0.000 0.933 353 K CB -0.223 32.247 32.500 -0.050 0.000 0.714 353 K HN 0.247 nan 8.250 nan 0.000 0.438 354 I N 1.303 121.845 120.570 -0.046 0.000 2.163 354 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 354 I C 2.287 178.378 176.117 -0.042 0.000 1.085 354 I CA 1.272 62.547 61.300 -0.043 0.000 1.347 354 I CB -0.372 37.600 38.000 -0.047 0.000 1.044 354 I HN 0.127 nan 8.210 nan 0.000 0.408 355 L N 0.390 121.583 121.223 -0.050 0.000 2.012 355 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 355 L C 2.561 179.411 176.870 -0.034 0.000 1.073 355 L CA 1.688 56.498 54.840 -0.052 0.000 0.748 355 L CB -0.549 41.468 42.059 -0.071 0.000 0.891 355 L HN 0.253 nan 8.230 nan 0.000 0.431 356 E N -0.515 119.670 120.200 -0.026 0.000 2.106 356 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 356 E C 2.064 178.655 176.600 -0.015 0.000 0.984 356 E CA 1.067 57.459 56.400 -0.014 0.000 0.806 356 E CB -0.027 29.668 29.700 -0.008 0.000 0.750 356 E HN 0.422 nan 8.360 nan 0.000 0.458 357 E N 1.076 121.264 120.200 -0.020 0.000 2.038 357 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 357 E C 2.049 178.638 176.600 -0.019 0.000 1.000 357 E CA 1.023 57.412 56.400 -0.019 0.000 0.803 357 E CB 0.130 29.817 29.700 -0.023 0.000 0.750 357 E HN 0.077 nan 8.360 nan 0.000 0.448 358 R N 0.235 120.721 120.500 -0.024 0.000 2.092 358 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 358 R C 2.610 178.897 176.300 -0.021 0.000 1.119 358 R CA 0.655 56.740 56.100 -0.024 0.000 0.970 358 R CB -0.630 29.652 30.300 -0.031 0.000 0.864 358 R HN 0.352 nan 8.270 nan 0.000 0.440 359 L N 0.612 121.825 121.223 -0.018 0.000 2.093 359 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 359 L C 2.278 179.143 176.870 -0.007 0.000 1.085 359 L CA 1.382 56.216 54.840 -0.011 0.000 0.755 359 L CB -0.199 41.857 42.059 -0.004 0.000 0.904 359 L HN 0.096 nan 8.230 nan 0.000 0.435 360 K N -0.329 120.067 120.400 -0.007 0.000 2.155 360 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 360 K C 2.092 178.688 176.600 -0.007 0.000 1.052 360 K CA 1.023 57.307 56.287 -0.005 0.000 0.948 360 K CB -0.122 32.375 32.500 -0.004 0.000 0.728 360 K HN 0.236 nan 8.250 nan 0.000 0.448 361 A N 0.763 123.576 122.820 -0.011 0.000 2.067 361 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 361 A C 2.042 179.617 177.584 -0.015 0.000 1.158 361 A CA 1.620 53.649 52.037 -0.013 0.000 0.661 361 A CB -0.413 18.578 19.000 -0.016 0.000 0.801 361 A HN 0.295 nan 8.150 nan 0.000 0.452 362 A N -1.450 121.361 122.820 -0.015 0.000 2.251 362 A HA 0.313 4.633 4.320 -0.000 0.000 0.209 362 A C 0.809 178.386 177.584 -0.013 0.000 1.187 362 A CA 0.431 52.457 52.037 -0.019 0.000 0.823 362 A CB -0.096 18.892 19.000 -0.020 0.000 0.846 362 A HN 0.243 nan 8.150 nan 0.000 0.486 363 K N -0.882 119.513 120.400 -0.008 0.000 3.117 363 K HA -0.160 4.160 4.320 -0.000 0.000 0.269 363 K C -0.552 176.049 176.600 0.002 0.000 1.098 363 K CA 0.767 57.052 56.287 -0.002 0.000 0.785 363 K CB -2.330 30.169 32.500 -0.002 0.000 1.242 363 K HN 0.622 nan 8.250 nan 0.000 0.491 364 I N 1.182 121.753 120.570 0.002 0.000 2.339 364 I HA 0.098 4.268 4.170 -0.000 0.000 0.290 364 I C 0.970 177.093 176.117 0.010 0.000 0.994 364 I CA -0.539 60.765 61.300 0.007 0.000 1.191 364 I CB 1.337 39.342 38.000 0.008 0.000 1.343 364 I HN 0.067 nan 8.210 nan 0.000 0.458 365 E N 7.598 127.805 120.200 0.012 0.000 2.220 365 E HA 0.156 4.506 4.350 -0.000 0.000 0.272 365 E C -0.717 175.892 176.600 0.015 0.000 1.099 365 E CA -0.539 55.868 56.400 0.012 0.000 0.907 365 E CB 0.657 30.364 29.700 0.012 0.000 1.022 365 E HN 0.485 nan 8.360 nan 0.000 0.428 366 L N 5.920 127.153 121.223 0.015 0.000 2.462 366 L HA 0.016 4.356 4.340 -0.000 0.000 0.272 366 L C 1.375 178.256 176.870 0.019 0.000 1.166 366 L CA -0.074 54.779 54.840 0.020 0.000 0.880 366 L CB 0.317 42.388 42.059 0.020 0.000 1.142 366 L HN 0.754 nan 8.230 nan 0.000 0.473 367 I N 3.015 123.598 120.570 0.022 0.000 3.444 367 I HA 0.062 4.232 4.170 -0.000 0.000 0.287 367 I C 0.695 176.821 176.117 0.016 0.000 1.302 367 I CA 0.511 61.821 61.300 0.016 0.000 1.368 367 I CB -0.036 37.971 38.000 0.013 0.000 1.048 367 I HN 0.681 nan 8.210 nan 0.000 0.487 368 A N 0.320 123.153 122.820 0.022 0.000 2.483 368 A HA 0.379 4.699 4.320 -0.000 0.000 0.298 368 A C -0.241 177.358 177.584 0.025 0.000 1.052 368 A CA -0.705 51.345 52.037 0.022 0.000 0.978 368 A CB -0.052 18.963 19.000 0.025 0.000 1.506 368 A HN 0.089 nan 8.150 nan 0.000 0.388 369 E N 2.896 123.106 120.200 0.018 0.000 2.508 369 E HA 0.351 4.701 4.350 -0.000 0.000 0.266 369 E C -2.069 174.542 176.600 0.019 0.000 1.010 369 E CA 0.469 56.878 56.400 0.014 0.000 0.955 369 E CB -0.086 29.620 29.700 0.010 0.000 0.946 369 E HN 0.458 nan 8.360 nan 0.000 0.454 370 P HA -0.148 nan 4.420 nan 0.000 0.016 370 P C -0.562 176.761 177.300 0.038 0.000 0.648 370 P CA 1.226 64.338 63.100 0.022 0.000 1.035 370 P CB -0.750 30.959 31.700 0.015 0.000 1.906 371 G N 2.613 111.445 108.800 0.052 0.000 2.616 371 G HA2 0.462 4.422 3.960 -0.000 0.000 0.268 371 G HA3 0.462 4.422 3.960 -0.000 0.000 0.268 371 G C -2.460 172.498 174.900 0.098 0.000 1.213 371 G CA -1.328 43.820 45.100 0.080 0.000 0.926 371 G HN 0.159 nan 8.290 nan 0.000 0.523 372 P HA 0.170 nan 4.420 nan 0.000 0.262 372 P C -0.197 177.198 177.300 0.158 0.000 1.182 372 P CA 0.584 63.752 63.100 0.113 0.000 0.761 372 P CB 0.894 32.644 31.700 0.083 0.000 0.795 373 T N 2.489 117.128 114.554 0.142 0.000 2.933 373 T HA 0.535 4.885 4.350 -0.000 0.000 0.305 373 T C -1.399 173.387 174.700 0.143 0.000 1.092 373 T CA -0.525 61.687 62.100 0.187 0.000 1.008 373 T CB 0.971 69.976 68.868 0.229 0.000 1.102 373 T HN 0.043 nan 8.240 nan 0.000 0.469 374 V N 3.815 123.764 119.914 0.059 0.000 2.876 374 V HA 0.587 4.707 4.120 -0.000 0.000 0.312 374 V C -0.665 175.155 176.094 -0.458 0.000 1.085 374 V CA -0.737 61.512 62.300 -0.086 0.000 0.945 374 V CB 2.227 34.040 31.823 -0.018 0.000 1.017 374 V HN 0.920 nan 8.190 nan 0.000 0.428 375 Q N 3.643 123.138 119.800 -0.509 0.000 2.303 375 Q HA 0.341 4.681 4.340 -0.000 0.000 0.257 375 Q C -0.056 175.786 176.000 -0.264 0.000 0.941 375 Q CA 0.080 55.376 55.803 -0.845 0.000 0.931 375 Q CB 0.672 29.008 28.738 -0.671 0.000 1.215 375 Q HN 0.790 nan 8.270 nan 0.000 0.437 376 W N 1.167 122.307 121.300 -0.267 0.000 1.702 376 W HA -0.403 4.257 4.660 -0.000 0.000 0.282 376 W C -0.245 176.238 176.519 -0.059 0.000 1.864 376 W CA 0.596 57.880 57.345 -0.101 0.000 2.196 376 W CB -1.280 28.144 29.460 -0.059 0.000 0.962 376 W HN 0.486 nan 8.180 nan 0.000 0.444 377 V N 1.749 121.804 119.914 0.236 0.000 2.823 377 V HA 0.566 4.686 4.120 -0.000 0.000 0.312 377 V C -2.108 174.031 176.094 0.076 0.000 1.072 377 V CA -1.985 60.390 62.300 0.126 0.000 0.937 377 V CB 1.955 33.832 31.823 0.089 0.000 1.013 377 V HN -0.143 nan 8.190 nan 0.000 0.430 378 P HA 0.448 nan 4.420 nan 0.000 0.278 378 P C -1.275 176.045 177.300 0.034 0.000 1.238 378 P CA -0.330 62.794 63.100 0.040 0.000 0.794 378 P CB 0.495 32.217 31.700 0.037 0.000 0.955 379 R N 0.560 121.077 120.500 0.027 0.000 2.875 379 R HA 0.604 4.944 4.340 -0.000 0.000 0.251 379 R C 1.615 177.923 176.300 0.013 0.000 1.123 379 R CA -0.912 55.201 56.100 0.021 0.000 1.064 379 R CB -0.402 29.912 30.300 0.022 0.000 1.205 379 R HN 0.402 nan 8.270 nan 0.000 0.503 380 G N 1.171 109.975 108.800 0.006 0.000 2.574 380 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.220 380 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.220 380 G C 1.219 176.118 174.900 -0.002 0.000 1.173 380 G CA 1.351 46.449 45.100 -0.002 0.000 0.772 380 G HN 0.800 nan 8.290 nan 0.000 0.585 381 E N 1.361 121.563 120.200 0.004 0.000 2.150 381 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 381 E C 1.706 178.315 176.600 0.015 0.000 0.985 381 E CA 1.374 57.779 56.400 0.007 0.000 0.814 381 E CB -0.793 28.913 29.700 0.011 0.000 0.752 381 E HN 0.379 nan 8.360 nan 0.000 0.466 382 D N 1.293 121.704 120.400 0.018 0.000 2.104 382 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 382 D C 2.287 178.598 176.300 0.018 0.000 0.994 382 D CA 1.138 55.152 54.000 0.022 0.000 0.830 382 D CB -0.200 40.614 40.800 0.024 0.000 0.959 382 D HN 0.230 nan 8.370 nan 0.000 0.452 383 L N 0.392 121.624 121.223 0.015 0.000 2.093 383 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 383 L C 2.550 179.441 176.870 0.035 0.000 1.085 383 L CA 0.757 55.608 54.840 0.017 0.000 0.755 383 L CB -0.313 41.755 42.059 0.015 0.000 0.904 383 L HN -0.015 nan 8.230 nan 0.000 0.435 384 Q N 0.565 120.377 119.800 0.020 0.000 2.084 384 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 384 Q C 2.272 178.322 176.000 0.083 0.000 0.978 384 Q CA 1.661 57.481 55.803 0.028 0.000 0.844 384 Q CB -0.063 28.670 28.738 -0.007 0.000 0.898 384 Q HN 0.238 nan 8.270 nan 0.000 0.426 385 R N -1.301 119.229 120.500 0.050 0.000 2.081 385 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 385 R C 2.470 178.792 176.300 0.036 0.000 1.131 385 R CA 1.445 57.572 56.100 0.045 0.000 0.960 385 R CB -0.515 29.803 30.300 0.031 0.000 0.856 385 R HN 0.346 nan 8.270 nan 0.000 0.436 386 C N -0.629 118.682 119.300 0.019 0.000 2.429 386 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 386 C C 2.394 177.372 174.990 -0.020 0.000 1.262 386 C CA 0.516 59.512 59.018 -0.035 0.000 1.733 386 C CB -0.904 26.788 27.740 -0.081 0.000 2.010 386 C HN 0.534 nan 8.230 nan 0.000 0.483 387 Y N 2.081 122.331 120.300 -0.084 0.000 2.165 387 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 387 Y C 2.448 178.310 175.900 -0.063 0.000 1.155 387 Y CA 1.909 59.961 58.100 -0.080 0.000 1.164 387 Y CB -0.276 38.148 38.460 -0.060 0.000 0.978 387 Y HN 0.284 nan 8.280 nan 0.000 0.513 388 E N 0.440 120.714 120.200 0.123 0.000 2.110 388 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 388 E C 2.338 178.897 176.600 -0.068 0.000 0.988 388 E CA 1.176 57.595 56.400 0.032 0.000 0.804 388 E CB -0.572 29.178 29.700 0.083 0.000 0.745 388 E HN 0.555 nan 8.360 nan 0.000 0.458 389 L N 0.294 121.482 121.223 -0.058 0.000 2.046 389 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 389 L C 2.405 179.207 176.870 -0.113 0.000 1.077 389 L CA 1.451 56.251 54.840 -0.067 0.000 0.747 389 L CB -0.549 41.479 42.059 -0.052 0.000 0.896 389 L HN 0.199 nan 8.230 nan 0.000 0.432 390 G N -1.078 107.616 108.800 -0.176 0.000 2.422 390 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 390 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 390 G C 1.734 176.497 174.900 -0.229 0.000 1.140 390 G CA 0.421 45.396 45.100 -0.210 0.000 0.775 390 G HN 0.238 nan 8.290 nan 0.000 0.545 391 R N 0.425 120.747 120.500 -0.297 0.000 2.115 391 R HA 0.014 4.354 4.340 -0.000 0.000 0.230 391 R C 2.447 178.667 176.300 -0.133 0.000 1.111 391 R CA 1.474 57.420 56.100 -0.256 0.000 0.976 391 R CB -0.189 29.935 30.300 -0.293 0.000 0.870 391 R HN 0.381 nan 8.270 nan 0.000 0.445 392 K N 0.610 120.949 120.400 -0.102 0.000 2.025 392 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 392 K C 1.988 178.557 176.600 -0.051 0.000 1.049 392 K CA 1.442 57.694 56.287 -0.058 0.000 0.933 392 K CB -0.098 32.378 32.500 -0.040 0.000 0.714 392 K HN 0.133 nan 8.250 nan 0.000 0.438 393 I N 1.305 121.840 120.570 -0.058 0.000 2.208 393 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 393 I C 2.536 178.626 176.117 -0.044 0.000 1.097 393 I CA 1.203 62.478 61.300 -0.042 0.000 1.363 393 I CB -0.437 37.538 38.000 -0.042 0.000 1.051 393 I HN 0.276 nan 8.210 nan 0.000 0.413 394 A N 0.903 123.683 122.820 -0.067 0.000 1.908 394 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 394 A C 2.577 180.135 177.584 -0.043 0.000 1.181 394 A CA 2.010 54.011 52.037 -0.061 0.000 0.627 394 A CB -0.904 18.042 19.000 -0.089 0.000 0.818 394 A HN 0.438 nan 8.150 nan 0.000 0.445 395 A N -0.349 122.445 122.820 -0.044 0.000 1.902 395 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 395 A C 2.230 179.802 177.584 -0.019 0.000 1.181 395 A CA 1.999 54.019 52.037 -0.030 0.000 0.623 395 A CB -0.447 18.536 19.000 -0.028 0.000 0.818 395 A HN 0.574 nan 8.150 nan 0.000 0.443 396 R N -0.548 119.941 120.500 -0.018 0.000 2.073 396 R HA -0.021 4.319 4.340 -0.000 0.000 0.229 396 R C 1.553 177.849 176.300 -0.006 0.000 1.120 396 R CA 1.435 57.529 56.100 -0.010 0.000 0.967 396 R CB -0.263 30.032 30.300 -0.008 0.000 0.862 396 R HN 0.384 nan 8.270 nan 0.000 0.436 397 I N 1.766 122.331 120.570 -0.009 0.000 3.083 397 I HA -0.092 4.078 4.170 -0.000 0.000 0.273 397 I C 2.070 178.184 176.117 -0.004 0.000 1.297 397 I CA 1.070 62.368 61.300 -0.003 0.000 1.452 397 I CB -1.755 36.242 38.000 -0.005 0.000 1.078 397 I HN 0.354 nan 8.210 nan 0.000 0.484 398 A N 0.753 123.567 122.820 -0.009 0.000 2.268 398 A HA -0.408 3.912 4.320 -0.000 0.000 0.292 398 A C 0.992 178.574 177.584 -0.005 0.000 4.069 398 A CA 2.639 54.672 52.037 -0.008 0.000 1.021 398 A CB -1.176 17.821 19.000 -0.006 0.000 0.480 398 A HN 0.621 nan 8.150 nan 0.000 0.425 399 D N 0.000 120.399 120.400 -0.001 0.000 6.856 399 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 399 D CA 0.000 54.001 54.000 0.001 0.000 0.868 399 D CB 0.000 40.801 40.800 0.002 0.000 0.688 399 D HN 0.000 nan 8.370 nan 0.000 0.683