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_A 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 0.000 174.662 174.600 0.103 0.000 1.055 2 S CA 0.000 58.275 58.200 0.124 0.000 1.107 2 S CB 0.000 63.258 63.200 0.097 0.000 0.593 3 Q N 2.149 122.030 119.800 0.136 0.000 2.235 3 Q HA 0.504 4.844 4.340 -0.000 0.000 0.250 3 Q C -2.684 173.428 176.000 0.185 0.000 0.909 3 Q CA -1.877 53.998 55.803 0.119 0.000 0.910 3 Q CB 1.094 29.898 28.738 0.112 0.000 1.223 3 Q HN 0.268 nan 8.270 nan 0.000 0.432 4 P HA 0.109 nan 4.420 nan 0.000 0.274 4 P C -1.169 176.322 177.300 0.318 0.000 1.246 4 P CA -0.277 62.927 63.100 0.173 0.000 0.795 4 P CB 0.726 32.422 31.700 -0.006 0.000 1.006 5 V N 1.010 121.222 119.914 0.498 0.000 2.531 5 V HA 0.569 4.689 4.120 -0.000 0.000 0.301 5 V C 0.018 176.410 176.094 0.496 0.000 1.034 5 V CA -0.990 61.563 62.300 0.422 0.000 0.865 5 V CB 1.502 33.494 31.823 0.282 0.000 0.995 5 V HN 0.638 nan 8.190 nan 0.000 0.424 6 A N 4.669 127.765 122.820 0.460 0.000 2.409 6 A HA 0.595 4.915 4.320 -0.000 0.000 0.267 6 A C 0.813 178.569 177.584 0.288 0.000 1.127 6 A CA -0.105 52.150 52.037 0.363 0.000 0.795 6 A CB 0.074 19.247 19.000 0.287 0.000 1.061 6 A HN 0.860 nan 8.150 nan 0.000 0.502 7 I N 1.049 121.746 120.570 0.211 0.000 2.703 7 I HA 0.073 4.243 4.170 -0.000 0.000 0.259 7 I C 1.133 177.275 176.117 0.041 0.000 1.151 7 I CA 1.360 62.808 61.300 0.247 0.000 1.470 7 I CB 0.249 38.374 38.000 0.209 0.000 1.112 7 I HN 0.732 nan 8.210 nan 0.000 0.437 8 T N -0.098 114.425 114.554 -0.052 0.000 2.843 8 T HA 0.099 4.449 4.350 -0.000 0.000 0.337 8 T C -1.889 172.700 174.700 -0.186 0.000 1.754 8 T CA -1.008 61.034 62.100 -0.097 0.000 1.052 8 T CB 0.862 69.675 68.868 -0.091 0.000 1.588 8 T HN 0.276 nan 8.240 nan 0.000 0.493 9 D N 1.325 121.643 120.400 -0.136 0.000 2.586 9 D HA 0.389 5.029 4.640 -0.000 0.000 0.234 9 D C 1.561 177.729 176.300 -0.220 0.000 1.132 9 D CA 1.184 55.096 54.000 -0.146 0.000 0.860 9 D CB -0.185 40.586 40.800 -0.049 0.000 1.159 9 D HN 1.386 nan 8.370 nan 0.000 0.490 10 G N 2.111 110.710 108.800 -0.335 0.000 2.225 10 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 10 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 10 G C 0.254 174.937 174.900 -0.361 0.000 0.988 10 G CA 0.198 45.165 45.100 -0.222 0.000 0.625 10 G HN 0.634 nan 8.290 nan 0.000 0.527 11 I N 0.764 120.996 120.570 -0.563 0.000 2.410 11 I HA 0.549 4.719 4.170 -0.000 0.000 0.286 11 I C -0.570 175.297 176.117 -0.415 0.000 1.009 11 I CA -1.032 60.075 61.300 -0.321 0.000 1.111 11 I CB 1.164 39.081 38.000 -0.137 0.000 1.262 11 I HN 0.026 nan 8.210 nan 0.000 0.443 12 Y N 3.857 124.265 120.300 0.181 0.000 2.524 12 Y HA 0.356 4.906 4.550 0.000 0.000 0.344 12 Y C -0.440 175.629 175.900 0.282 0.000 1.012 12 Y CA -0.834 57.396 58.100 0.217 0.000 1.068 12 Y CB 1.691 40.233 38.460 0.136 0.000 1.249 12 Y HN 0.556 nan 8.280 nan 0.000 0.468 13 W N 3.519 124.976 121.300 0.261 0.000 2.338 13 W HA 0.530 5.190 4.660 -0.000 0.000 0.307 13 W C -0.502 176.015 176.519 -0.005 0.000 1.167 13 W CA -0.933 56.433 57.345 0.035 0.000 1.208 13 W CB 1.175 30.620 29.460 -0.024 0.000 1.228 13 W HN 0.321 nan 8.180 nan 0.000 0.499 14 V N 4.709 124.127 119.914 -0.827 0.000 3.017 14 V HA 0.507 4.627 4.120 -0.000 0.000 0.354 14 V C 0.679 176.152 176.094 -1.034 0.000 1.389 14 V CA 0.012 61.851 62.300 -0.768 0.000 1.163 14 V CB -0.601 31.029 31.823 -0.322 0.000 1.178 14 V HN 0.719 nan 8.190 nan 0.000 0.547 15 G N 0.483 108.170 108.800 -1.854 0.000 2.508 15 G HA2 0.715 4.675 3.960 -0.000 0.000 0.278 15 G HA3 0.715 4.675 3.960 -0.000 0.000 0.278 15 G C -0.189 174.295 174.900 -0.694 0.000 1.389 15 G CA -0.106 44.378 45.100 -1.026 0.000 1.050 15 G HN 1.176 nan 8.290 nan 0.000 0.522 16 A N -1.611 121.118 122.820 -0.151 0.000 2.386 16 A HA 0.643 4.963 4.320 -0.000 0.000 0.311 16 A C -0.864 176.709 177.584 -0.019 0.000 1.068 16 A CA -0.462 51.585 52.037 0.016 0.000 0.743 16 A CB 1.976 21.031 19.000 0.092 0.000 1.258 16 A HN 0.855 nan 8.150 nan 0.000 0.429 17 V N 2.144 122.072 119.914 0.024 0.000 2.407 17 V HA 0.296 4.416 4.120 -0.000 0.000 0.278 17 V C -0.439 175.479 176.094 -0.292 0.000 1.037 17 V CA -0.301 61.854 62.300 -0.242 0.000 0.900 17 V CB 1.464 33.114 31.823 -0.288 0.000 0.983 17 V HN 0.865 nan 8.190 nan 0.000 0.459 18 D N 3.846 123.954 120.400 -0.486 0.000 2.505 18 D HA 0.213 4.853 4.640 -0.000 0.000 0.242 18 D C 0.477 176.732 176.300 -0.074 0.000 1.136 18 D CA -0.433 53.458 54.000 -0.182 0.000 0.954 18 D CB 0.493 41.121 40.800 -0.287 0.000 1.002 18 D HN 0.528 nan 8.370 nan 0.000 0.512 19 W N 1.847 123.196 121.300 0.083 0.000 2.388 19 W HA -0.057 4.603 4.660 0.000 0.000 0.294 19 W C 1.645 178.200 176.519 0.060 0.000 1.212 19 W CA 0.225 57.601 57.345 0.051 0.000 1.271 19 W CB -0.103 29.397 29.460 0.066 0.000 1.126 19 W HN 0.316 nan 8.180 nan 0.000 0.535 20 N N 0.135 119.041 118.700 0.342 0.000 2.336 20 N HA 0.044 4.784 4.740 -0.000 0.000 0.189 20 N C 0.271 175.887 175.510 0.177 0.000 1.113 20 N CA 0.123 53.314 53.050 0.234 0.000 0.858 20 N CB -0.221 38.398 38.487 0.221 0.000 0.970 20 N HN 0.070 nan 8.380 nan 0.000 0.471 21 I N 1.549 122.221 120.570 0.170 0.000 2.648 21 I HA -0.052 4.118 4.170 -0.000 0.000 0.284 21 I C 1.029 177.159 176.117 0.022 0.000 1.153 21 I CA 0.360 61.740 61.300 0.133 0.000 1.426 21 I CB 0.652 38.730 38.000 0.130 0.000 1.381 21 I HN -0.128 nan 8.210 nan 0.000 0.571 22 R N 5.366 125.862 120.500 -0.007 0.000 2.469 22 R HA 0.234 4.574 4.340 -0.000 0.000 0.250 22 R C -1.130 174.822 176.300 -0.580 0.000 0.909 22 R CA 0.130 56.081 56.100 -0.249 0.000 1.050 22 R CB 0.180 30.345 30.300 -0.224 0.000 1.256 22 R HN 0.596 nan 8.270 nan 0.000 0.550 23 Y N -0.644 119.700 120.300 0.072 0.000 2.396 23 Y HA 0.390 4.940 4.550 -0.000 0.000 0.332 23 Y C -0.682 175.281 175.900 0.105 0.000 1.034 23 Y CA -1.171 56.977 58.100 0.080 0.000 1.057 23 Y CB 1.667 40.165 38.460 0.062 0.000 1.220 23 Y HN -0.193 nan 8.280 nan 0.000 0.440 24 F N 2.199 122.141 119.950 -0.014 0.000 2.483 24 F HA 0.447 4.974 4.527 -0.000 0.000 0.329 24 F C 0.517 176.288 175.800 -0.048 0.000 1.064 24 F CA -0.431 57.435 58.000 -0.223 0.000 0.986 24 F CB 0.852 39.441 39.000 -0.685 0.000 1.218 24 F HN 0.751 nan 8.300 nan 0.000 0.484 25 H N 2.432 121.184 119.070 -0.531 0.000 2.692 25 H HA -0.181 4.375 4.556 -0.000 0.000 0.316 25 H C 0.838 176.116 175.328 -0.083 0.000 1.176 25 H CA 0.094 55.986 56.048 -0.260 0.000 1.142 25 H CB -1.308 28.423 29.762 -0.052 0.000 1.475 25 H HN 1.118 nan 8.280 nan 0.000 0.423 26 G N -0.273 108.539 108.800 0.019 0.000 2.591 26 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.298 26 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.298 26 G C -1.400 173.547 174.900 0.079 0.000 1.195 26 G CA 0.418 45.544 45.100 0.044 0.000 0.989 26 G HN 0.381 nan 8.290 nan 0.000 0.551 27 P HA 0.240 nan 4.420 nan 0.000 0.221 27 P C 2.255 179.609 177.300 0.090 0.000 1.155 27 P CA 2.535 65.621 63.100 -0.023 0.000 0.812 27 P CB -0.312 31.339 31.700 -0.082 0.000 0.801 28 A N -0.248 122.650 122.820 0.130 0.000 1.894 28 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 28 A C 0.963 178.680 177.584 0.221 0.000 1.237 28 A CA 1.563 53.705 52.037 0.176 0.000 0.660 28 A CB -1.664 17.486 19.000 0.250 0.000 0.835 28 A HN 0.281 nan 8.150 nan 0.000 0.461 29 F N 0.204 120.223 119.950 0.115 0.000 2.444 29 F HA 0.481 5.008 4.527 -0.000 0.000 0.342 29 F C 0.490 176.299 175.800 0.015 0.000 1.121 29 F CA -0.370 57.647 58.000 0.028 0.000 0.997 29 F CB 1.529 40.487 39.000 -0.071 0.000 1.130 29 F HN 0.165 nan 8.300 nan 0.000 0.454 30 S N 3.153 118.843 115.700 -0.018 0.000 2.457 30 S HA 0.402 4.872 4.470 -0.000 0.000 0.289 30 S C -0.286 174.190 174.600 -0.208 0.000 1.163 30 S CA -0.349 57.729 58.200 -0.203 0.000 1.078 30 S CB 0.938 63.939 63.200 -0.333 0.000 0.987 30 S HN 0.740 nan 8.310 nan 0.000 0.482 31 T N 1.745 116.147 114.554 -0.252 0.000 3.149 31 T HA 0.340 4.690 4.350 -0.000 0.000 0.373 31 T C 0.709 175.282 174.700 -0.211 0.000 1.364 31 T CA -0.765 61.231 62.100 -0.173 0.000 1.110 31 T CB -0.078 68.650 68.868 -0.234 0.000 1.127 31 T HN 0.731 nan 8.240 nan 0.000 0.576 32 H N 2.874 121.900 119.070 -0.073 0.000 2.460 32 H HA -0.036 4.520 4.556 -0.000 0.000 0.297 32 H C 1.243 176.550 175.328 -0.035 0.000 1.103 32 H CA 1.176 57.183 56.048 -0.068 0.000 1.292 32 H CB 0.222 29.965 29.762 -0.032 0.000 1.376 32 H HN 0.606 nan 8.280 nan 0.000 0.531 33 R N 0.114 120.653 120.500 0.066 0.000 2.700 33 R HA 0.339 4.679 4.340 -0.000 0.000 0.399 33 R C 0.768 177.047 176.300 -0.035 0.000 1.115 33 R CA 0.288 56.413 56.100 0.042 0.000 1.058 33 R CB 1.152 31.478 30.300 0.043 0.000 1.389 33 R HN 0.276 nan 8.270 nan 0.000 0.582 34 G N 0.685 109.442 108.800 -0.071 0.000 2.601 34 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.252 34 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.252 34 G C -0.134 174.597 174.900 -0.282 0.000 1.294 34 G CA 0.178 45.189 45.100 -0.147 0.000 0.912 34 G HN 0.329 nan 8.290 nan 0.000 0.574 35 T N -2.377 111.937 114.554 -0.400 0.000 2.653 35 T HA 0.814 5.164 4.350 -0.000 0.000 0.306 35 T C -0.320 174.003 174.700 -0.628 0.000 1.426 35 T CA 1.280 63.087 62.100 -0.487 0.000 1.008 35 T CB 1.151 69.656 68.868 -0.605 0.000 1.692 35 T HN 2.473 nan 8.240 nan 0.000 0.483 36 T N -0.068 114.119 114.554 -0.612 0.000 2.896 36 T HA 0.736 5.086 4.350 -0.000 0.000 0.297 36 T C -2.005 172.326 174.700 -0.615 0.000 1.108 36 T CA -0.587 61.149 62.100 -0.606 0.000 1.004 36 T CB 1.408 70.086 68.868 -0.317 0.000 1.159 36 T HN 0.486 nan 8.240 nan 0.000 0.499 37 Y N 1.413 121.673 120.300 -0.067 0.000 2.447 37 Y HA 0.463 5.013 4.550 -0.000 0.000 0.325 37 Y C 0.222 176.097 175.900 -0.042 0.000 0.976 37 Y CA -1.341 56.735 58.100 -0.039 0.000 1.280 37 Y CB 0.884 39.308 38.460 -0.060 0.000 1.104 37 Y HN 0.564 nan 8.280 nan 0.000 0.486 38 N N 2.619 121.360 118.700 0.068 0.000 2.472 38 N HA 0.656 5.396 4.740 -0.000 0.000 0.277 38 N C -0.607 174.727 175.510 -0.294 0.000 1.081 38 N CA -0.241 52.780 53.050 -0.049 0.000 0.973 38 N CB 1.888 40.416 38.487 0.067 0.000 1.105 38 N HN 0.654 nan 8.380 nan 0.000 0.470 39 A N 2.140 124.567 122.820 -0.655 0.000 2.449 39 A HA 0.690 5.010 4.320 -0.000 0.000 0.302 39 A C -1.692 175.429 177.584 -0.772 0.000 1.048 39 A CA -0.643 51.099 52.037 -0.490 0.000 0.708 39 A CB 1.007 19.846 19.000 -0.268 0.000 1.274 39 A HN 0.571 nan 8.150 nan 0.000 0.410 40 Y N 0.543 120.851 120.300 0.013 0.000 2.446 40 Y HA 0.626 5.176 4.550 0.000 0.000 0.345 40 Y C -0.364 175.577 175.900 0.068 0.000 0.984 40 Y CA -0.815 57.316 58.100 0.052 0.000 1.058 40 Y CB 2.146 40.653 38.460 0.078 0.000 1.220 40 Y HN 0.599 nan 8.280 nan 0.000 0.455 41 L N 4.704 126.069 121.223 0.236 0.000 2.298 41 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 41 L C -1.247 175.753 176.870 0.217 0.000 1.013 41 L CA -0.322 54.642 54.840 0.206 0.000 0.824 41 L CB 0.477 42.652 42.059 0.193 0.000 1.221 41 L HN 0.557 nan 8.230 nan 0.000 0.418 42 I N 6.099 126.765 120.570 0.161 0.000 2.307 42 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 42 I C -0.500 175.687 176.117 0.116 0.000 1.021 42 I CA -0.705 60.657 61.300 0.103 0.000 1.224 42 I CB 1.399 39.436 38.000 0.061 0.000 1.376 42 I HN 0.247 nan 8.210 nan 0.000 0.470 43 V N 5.912 125.898 119.914 0.120 0.000 2.509 43 V HA 0.482 4.602 4.120 -0.000 0.000 0.284 43 V C -0.052 176.091 176.094 0.081 0.000 1.047 43 V CA -0.095 62.281 62.300 0.127 0.000 0.952 43 V CB 1.492 33.427 31.823 0.188 0.000 0.988 43 V HN 0.731 nan 8.190 nan 0.000 0.469 44 D N 1.501 121.949 120.400 0.080 0.000 2.992 44 D HA 0.076 4.716 4.640 -0.000 0.000 0.349 44 D C 0.539 176.879 176.300 0.065 0.000 1.393 44 D CA -0.432 53.605 54.000 0.061 0.000 0.887 44 D CB 1.736 42.567 40.800 0.052 0.000 1.447 44 D HN 0.479 nan 8.370 nan 0.000 0.524 45 D N 0.002 120.436 120.400 0.057 0.000 2.172 45 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 45 D C -0.254 176.086 176.300 0.067 0.000 0.999 45 D CA 1.571 55.603 54.000 0.054 0.000 0.856 45 D CB 0.294 41.124 40.800 0.050 0.000 0.934 45 D HN 0.193 nan 8.370 nan 0.000 0.453 46 K N -0.283 120.174 120.400 0.094 0.000 2.397 46 K HA 0.335 4.655 4.320 -0.000 0.000 0.253 46 K C -0.454 176.234 176.600 0.147 0.000 0.932 46 K CA -0.675 55.684 56.287 0.120 0.000 0.795 46 K CB 2.144 34.755 32.500 0.185 0.000 1.159 46 K HN -0.061 nan 8.250 nan 0.000 0.424 47 T N -1.035 113.598 114.554 0.132 0.000 2.875 47 T HA 0.713 5.063 4.350 -0.000 0.000 0.284 47 T C -0.209 174.607 174.700 0.193 0.000 0.995 47 T CA -0.787 61.399 62.100 0.143 0.000 1.060 47 T CB 1.537 70.471 68.868 0.111 0.000 0.967 47 T HN 0.601 nan 8.240 nan 0.000 0.476 48 A N 2.887 125.826 122.820 0.199 0.000 2.386 48 A HA 0.760 5.080 4.320 -0.000 0.000 0.311 48 A C -1.017 176.678 177.584 0.185 0.000 1.068 48 A CA -0.969 51.209 52.037 0.236 0.000 0.743 48 A CB 1.488 20.634 19.000 0.244 0.000 1.258 48 A HN 0.966 nan 8.150 nan 0.000 0.429 49 L N 2.821 124.155 121.223 0.185 0.000 2.305 49 L HA 0.656 4.996 4.340 -0.000 0.000 0.284 49 L C -0.998 175.981 176.870 0.182 0.000 1.013 49 L CA -0.281 54.651 54.840 0.155 0.000 0.819 49 L CB 1.701 43.826 42.059 0.111 0.000 1.227 49 L HN 0.385 nan 8.230 nan 0.000 0.417 50 V N 5.778 125.809 119.914 0.196 0.000 2.348 50 V HA 0.426 4.546 4.120 -0.000 0.000 0.270 50 V C -0.591 175.619 176.094 0.194 0.000 1.037 50 V CA -0.485 61.950 62.300 0.224 0.000 0.872 50 V CB 0.393 32.374 31.823 0.263 0.000 1.002 50 V HN 0.948 nan 8.190 nan 0.000 0.464 51 D N 2.294 122.801 120.400 0.178 0.000 10.944 51 D HA -0.148 4.492 4.640 -0.000 0.000 0.358 51 D C 0.500 176.871 176.300 0.118 0.000 3.120 51 D CA 1.228 55.320 54.000 0.152 0.000 2.629 51 D CB 0.081 40.960 40.800 0.132 0.000 1.169 51 D HN 0.788 nan 8.370 nan 0.000 0.937 52 T N -2.893 111.739 114.554 0.131 0.000 2.624 52 T HA 0.747 5.097 4.350 -0.000 0.000 0.223 52 T C 0.390 175.141 174.700 0.084 0.000 0.992 52 T CA -0.227 61.923 62.100 0.085 0.000 1.111 52 T CB 0.869 69.791 68.868 0.091 0.000 2.611 52 T HN 0.409 nan 8.240 nan 0.000 0.489 53 V N -0.283 119.671 119.914 0.066 0.000 3.206 53 V HA 0.436 4.556 4.120 -0.000 0.000 0.305 53 V C -1.552 174.544 176.094 0.004 0.000 1.257 53 V CA -1.255 61.075 62.300 0.050 0.000 1.057 53 V CB 2.130 33.983 31.823 0.050 0.000 1.075 53 V HN 0.806 nan 8.190 nan 0.000 0.443 54 Y N 2.136 122.213 120.300 -0.372 0.000 2.729 54 Y HA 0.038 4.588 4.550 0.000 0.000 0.331 54 Y C 1.631 177.488 175.900 -0.071 0.000 1.208 54 Y CA 0.446 58.308 58.100 -0.396 0.000 1.521 54 Y CB 0.374 38.231 38.460 -1.005 0.000 1.233 54 Y HN 0.855 nan 8.280 nan 0.000 0.539 55 E N 6.470 126.505 120.200 -0.275 0.000 2.149 55 E HA -0.260 4.090 4.350 -0.000 0.000 0.215 55 E C -0.924 175.499 176.600 -0.295 0.000 1.055 55 E CA 2.583 58.829 56.400 -0.257 0.000 0.870 55 E CB -1.140 28.424 29.700 -0.226 0.000 0.764 55 E HN 0.657 nan 8.360 nan 0.000 0.463 56 P HA -0.124 nan 4.420 nan 0.000 0.222 56 P C 0.516 177.558 177.300 -0.430 0.000 1.142 56 P CA 1.179 64.019 63.100 -0.433 0.000 0.788 56 P CB -0.255 31.144 31.700 -0.502 0.000 0.767 57 F N -0.971 118.903 119.950 -0.126 0.000 2.654 57 F HA 0.191 4.718 4.527 0.000 0.000 0.303 57 F C 1.869 177.646 175.800 -0.038 0.000 1.099 57 F CA -0.447 57.546 58.000 -0.013 0.000 1.270 57 F CB -0.156 38.903 39.000 0.098 0.000 1.024 57 F HN -0.130 nan 8.300 nan 0.000 0.548 58 K N 0.186 120.609 120.400 0.039 0.000 2.113 58 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 58 K C 1.102 177.699 176.600 -0.004 0.000 1.047 58 K CA 2.124 58.413 56.287 0.004 0.000 0.928 58 K CB -0.373 32.103 32.500 -0.039 0.000 0.716 58 K HN 0.165 nan 8.250 nan 0.000 0.446 59 E N 1.233 121.424 120.200 -0.016 0.000 2.110 59 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 59 E C 2.036 178.640 176.600 0.006 0.000 0.988 59 E CA 1.184 57.574 56.400 -0.017 0.000 0.804 59 E CB -0.114 29.567 29.700 -0.031 0.000 0.745 59 E HN 0.342 nan 8.360 nan 0.000 0.458 60 E N 0.196 120.426 120.200 0.050 0.000 2.106 60 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 60 E C 2.005 178.600 176.600 -0.007 0.000 0.984 60 E CA 0.466 56.904 56.400 0.063 0.000 0.806 60 E CB -0.228 29.576 29.700 0.173 0.000 0.750 60 E HN 0.188 nan 8.360 nan 0.000 0.458 61 L N 1.110 122.324 121.223 -0.015 0.000 1.994 61 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 61 L C 2.236 179.063 176.870 -0.071 0.000 1.071 61 L CA 1.546 56.340 54.840 -0.077 0.000 0.745 61 L CB -0.778 41.248 42.059 -0.054 0.000 0.892 61 L HN 0.053 nan 8.230 nan 0.000 0.431 62 I N -0.232 120.310 120.570 -0.046 0.000 2.208 62 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 62 I C 2.599 178.690 176.117 -0.042 0.000 1.097 62 I CA 1.309 62.582 61.300 -0.044 0.000 1.363 62 I CB -0.676 37.301 38.000 -0.038 0.000 1.051 62 I HN 0.386 nan 8.210 nan 0.000 0.413 63 A N 0.557 123.357 122.820 -0.034 0.000 1.908 63 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 63 A C 2.336 179.896 177.584 -0.041 0.000 1.181 63 A CA 1.687 53.708 52.037 -0.028 0.000 0.627 63 A CB -0.438 18.556 19.000 -0.010 0.000 0.818 63 A HN 0.332 nan 8.150 nan 0.000 0.445 64 K N -0.625 119.738 120.400 -0.061 0.000 2.103 64 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 64 K C 1.887 178.430 176.600 -0.095 0.000 1.052 64 K CA 1.090 57.325 56.287 -0.087 0.000 0.945 64 K CB -0.325 32.085 32.500 -0.150 0.000 0.722 64 K HN 0.461 nan 8.250 nan 0.000 0.443 65 L N 1.198 122.370 121.223 -0.084 0.000 2.017 65 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 65 L C 2.199 179.032 176.870 -0.062 0.000 1.073 65 L CA 1.489 56.288 54.840 -0.068 0.000 0.745 65 L CB -0.308 41.722 42.059 -0.048 0.000 0.894 65 L HN 0.101 nan 8.230 nan 0.000 0.432 66 K N -0.405 119.964 120.400 -0.052 0.000 2.280 66 K HA -0.206 4.114 4.320 -0.000 0.000 0.202 66 K C 2.028 178.597 176.600 -0.051 0.000 1.047 66 K CA 1.039 57.300 56.287 -0.043 0.000 0.942 66 K CB -0.084 32.396 32.500 -0.033 0.000 0.739 66 K HN 0.402 nan 8.250 nan 0.000 0.457 67 Q N 0.012 119.772 119.800 -0.066 0.000 2.435 67 Q HA -0.005 4.335 4.340 -0.000 0.000 0.207 67 Q C 1.634 177.564 176.000 -0.116 0.000 0.956 67 Q CA 0.385 56.144 55.803 -0.074 0.000 0.917 67 Q CB 0.339 29.038 28.738 -0.066 0.000 0.997 67 Q HN 0.237 nan 8.270 nan 0.000 0.497 68 I N 0.235 120.717 120.570 -0.146 0.000 2.494 68 I HA -0.019 4.151 4.170 -0.000 0.000 0.250 68 I C 0.526 176.588 176.117 -0.092 0.000 1.112 68 I CA 1.010 62.190 61.300 -0.200 0.000 1.438 68 I CB -0.018 37.838 38.000 -0.241 0.000 1.111 68 I HN -0.024 nan 8.210 nan 0.000 0.431 69 K N 1.396 121.763 120.400 -0.055 0.000 2.587 69 K HA 0.227 4.547 4.320 -0.000 0.000 0.256 69 K C -1.794 174.793 176.600 -0.022 0.000 0.974 69 K CA -0.385 55.887 56.287 -0.024 0.000 0.855 69 K CB 1.407 33.906 32.500 -0.002 0.000 1.292 69 K HN -0.050 nan 8.250 nan 0.000 0.444 70 D N 4.630 125.019 120.400 -0.018 0.000 2.462 70 D HA 0.428 5.068 4.640 -0.000 0.000 0.245 70 D C -2.012 174.281 176.300 -0.012 0.000 1.122 70 D CA -1.469 52.521 54.000 -0.017 0.000 0.864 70 D CB 1.065 41.853 40.800 -0.019 0.000 1.098 70 D HN 0.442 nan 8.370 nan 0.000 0.541 71 P HA -0.024 nan 4.420 nan 0.000 0.249 71 P C -0.483 176.812 177.300 -0.009 0.000 1.140 71 P CA -0.090 63.004 63.100 -0.010 0.000 0.803 71 P CB 0.292 31.988 31.700 -0.007 0.000 0.745 72 V N 4.928 124.834 119.914 -0.013 0.000 2.486 72 V HA -0.114 4.006 4.120 -0.000 0.000 0.290 72 V C 1.793 177.885 176.094 -0.004 0.000 0.991 72 V CA 0.621 62.914 62.300 -0.011 0.000 1.142 72 V CB 0.366 32.178 31.823 -0.018 0.000 0.926 72 V HN 0.566 nan 8.190 nan 0.000 0.472 73 K N 3.773 124.176 120.400 0.006 0.000 1.992 73 K HA 0.069 4.389 4.320 -0.000 0.000 0.210 73 K C 0.517 177.125 176.600 0.014 0.000 1.036 73 K CA 0.432 56.726 56.287 0.011 0.000 0.946 73 K CB -0.286 32.227 32.500 0.022 0.000 0.742 73 K HN 0.462 nan 8.250 nan 0.000 0.442 74 L N 2.479 123.721 121.223 0.032 0.000 3.271 74 L HA -0.209 4.131 4.340 -0.000 0.000 0.625 74 L C 0.440 177.320 176.870 0.018 0.000 1.016 74 L CA 0.567 55.432 54.840 0.041 0.000 1.256 74 L CB -0.618 41.458 42.059 0.028 0.000 1.457 74 L HN 0.391 nan 8.230 nan 0.000 0.754 75 D N 1.520 121.927 120.400 0.011 0.000 2.262 75 D HA 0.054 4.694 4.640 -0.000 0.000 0.212 75 D C 0.104 176.258 176.300 -0.243 0.000 0.964 75 D CA 1.115 55.029 54.000 -0.143 0.000 0.875 75 D CB 0.272 40.955 40.800 -0.196 0.000 0.996 75 D HN 0.441 nan 8.370 nan 0.000 0.497 76 Y N 0.009 120.382 120.300 0.122 0.000 2.499 76 Y HA 0.474 5.024 4.550 0.000 0.000 0.347 76 Y C -0.248 175.743 175.900 0.152 0.000 0.987 76 Y CA -0.819 57.373 58.100 0.154 0.000 1.044 76 Y CB 2.503 41.042 38.460 0.131 0.000 1.245 76 Y HN -0.250 nan 8.280 nan 0.000 0.461 77 L N 4.018 125.454 121.223 0.355 0.000 2.377 77 L HA 0.579 4.919 4.340 -0.000 0.000 0.270 77 L C -1.567 175.474 176.870 0.284 0.000 0.991 77 L CA -0.815 54.183 54.840 0.263 0.000 0.851 77 L CB 0.757 42.934 42.059 0.198 0.000 1.218 77 L HN 0.468 nan 8.230 nan 0.000 0.420 78 V N 5.356 125.433 119.914 0.272 0.000 2.498 78 V HA 0.234 4.354 4.120 -0.000 0.000 0.279 78 V C 0.174 176.404 176.094 0.227 0.000 1.048 78 V CA -0.328 62.136 62.300 0.273 0.000 0.967 78 V CB 1.691 33.726 31.823 0.353 0.000 0.988 78 V HN 0.484 nan 8.190 nan 0.000 0.473 79 V N 5.179 125.206 119.914 0.188 0.000 2.289 79 V HA 0.240 4.360 4.120 -0.000 0.000 0.272 79 V C 0.834 177.027 176.094 0.166 0.000 1.026 79 V CA -0.385 62.000 62.300 0.141 0.000 0.807 79 V CB 0.567 32.412 31.823 0.037 0.000 1.044 79 V HN 0.917 nan 8.190 nan 0.000 0.443 80 N N 1.888 120.713 118.700 0.209 0.000 2.331 80 N HA -0.048 4.692 4.740 -0.000 0.000 0.180 80 N C 0.329 176.010 175.510 0.286 0.000 1.019 80 N CA 0.771 53.969 53.050 0.246 0.000 0.881 80 N CB 0.151 38.786 38.487 0.247 0.000 0.972 80 N HN 0.709 nan 8.380 nan 0.000 0.435 81 H N -1.781 117.357 119.070 0.113 0.000 3.038 81 H HA 0.197 4.753 4.556 0.000 0.000 0.362 81 H C -0.353 175.041 175.328 0.110 0.000 1.167 81 H CA -0.923 55.199 56.048 0.123 0.000 1.197 81 H CB 1.241 31.064 29.762 0.102 0.000 1.840 81 H HN -0.061 nan 8.280 nan 0.000 0.540 82 T N 0.304 114.749 114.554 -0.181 0.000 3.134 82 T HA 0.195 4.545 4.350 -0.000 0.000 0.260 82 T C 0.700 175.203 174.700 -0.329 0.000 1.027 82 T CA -0.362 61.631 62.100 -0.179 0.000 0.913 82 T CB -0.016 68.808 68.868 -0.073 0.000 1.046 82 T HN 0.573 nan 8.240 nan 0.000 0.553 83 E N 1.164 120.868 120.200 -0.827 0.000 2.455 83 E HA 0.105 4.455 4.350 -0.000 0.000 0.259 83 E C 0.616 177.031 176.600 -0.308 0.000 1.245 83 E CA -0.025 55.902 56.400 -0.787 0.000 1.013 83 E CB 0.464 29.564 29.700 -1.000 0.000 0.978 83 E HN 0.267 nan 8.360 nan 0.000 0.479 84 S N 0.748 116.336 115.700 -0.186 0.000 2.496 84 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 84 S C 0.908 175.508 174.600 -0.001 0.000 0.996 84 S CA 0.717 58.893 58.200 -0.040 0.000 0.927 84 S CB -0.063 63.171 63.200 0.057 0.000 0.774 84 S HN 0.622 nan 8.310 nan 0.000 0.524 85 D N 0.554 120.859 120.400 -0.159 0.000 2.371 85 D HA -0.122 4.518 4.640 -0.000 0.000 0.221 85 D C 0.875 176.941 176.300 -0.389 0.000 0.986 85 D CA 0.874 54.708 54.000 -0.277 0.000 0.899 85 D CB -0.185 40.574 40.800 -0.069 0.000 0.902 85 D HN 0.457 nan 8.370 nan 0.000 0.530 86 H N -0.200 118.926 119.070 0.092 0.000 3.091 86 H HA 0.415 4.971 4.556 0.000 0.000 0.249 86 H C 1.257 176.617 175.328 0.053 0.000 0.985 86 H CA 0.586 56.682 56.048 0.082 0.000 1.177 86 H CB 0.785 30.617 29.762 0.117 0.000 1.456 86 H HN 0.251 nan 8.280 nan 0.000 0.467 87 A N 0.733 123.618 122.820 0.109 0.000 2.470 87 A HA 0.344 4.664 4.320 -0.000 0.000 0.251 87 A C 2.241 179.908 177.584 0.137 0.000 1.245 87 A CA 0.571 52.658 52.037 0.084 0.000 0.932 87 A CB -0.254 18.740 19.000 -0.011 0.000 1.037 87 A HN 0.311 nan 8.150 nan 0.000 0.522 88 G N -0.004 108.869 108.800 0.122 0.000 2.448 88 G HA2 0.090 4.050 3.960 -0.000 0.000 0.219 88 G HA3 0.090 4.050 3.960 -0.000 0.000 0.219 88 G C 1.193 176.121 174.900 0.046 0.000 1.127 88 G CA 1.027 46.200 45.100 0.122 0.000 0.766 88 G HN 0.786 nan 8.290 nan 0.000 0.552 89 A N -0.404 122.435 122.820 0.031 0.000 2.415 89 A HA 0.505 4.825 4.320 -0.000 0.000 0.248 89 A C 1.460 179.030 177.584 -0.025 0.000 1.299 89 A CA -0.382 51.648 52.037 -0.012 0.000 0.899 89 A CB -0.321 18.675 19.000 -0.007 0.000 0.997 89 A HN 0.255 nan 8.150 nan 0.000 0.506 90 F N 1.924 121.734 119.950 -0.233 0.000 2.069 90 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 90 F C -0.776 174.819 175.800 -0.341 0.000 1.113 90 F CA 1.879 59.682 58.000 -0.327 0.000 1.214 90 F CB -1.023 37.661 39.000 -0.526 0.000 0.978 90 F HN 0.187 nan 8.300 nan 0.000 0.474 91 P HA -0.212 nan 4.420 nan 0.000 0.215 91 P C 1.590 178.744 177.300 -0.244 0.000 1.157 91 P CA 2.657 65.564 63.100 -0.322 0.000 0.874 91 P CB -0.367 31.221 31.700 -0.188 0.000 0.790 92 A N -0.732 121.985 122.820 -0.171 0.000 1.933 92 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 92 A C 2.117 179.616 177.584 -0.142 0.000 1.175 92 A CA 1.510 53.471 52.037 -0.126 0.000 0.628 92 A CB -1.484 17.462 19.000 -0.089 0.000 0.814 92 A HN 0.046 nan 8.150 nan 0.000 0.444 93 I N -1.395 119.070 120.570 -0.176 0.000 2.202 93 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 93 I C 2.432 178.418 176.117 -0.218 0.000 1.091 93 I CA 1.464 62.665 61.300 -0.166 0.000 1.368 93 I CB -1.089 36.824 38.000 -0.144 0.000 1.058 93 I HN 0.275 nan 8.210 nan 0.000 0.410 94 M N 0.645 120.024 119.600 -0.369 0.000 2.279 94 M HA -0.201 4.279 4.480 -0.000 0.000 0.264 94 M C 2.089 178.270 176.300 -0.199 0.000 1.062 94 M CA 1.516 56.593 55.300 -0.372 0.000 1.099 94 M CB -0.680 31.543 32.600 -0.629 0.000 1.394 94 M HN 0.302 nan 8.290 nan 0.000 0.426 95 E N -1.061 119.038 120.200 -0.168 0.000 2.299 95 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 95 E C 1.777 178.330 176.600 -0.078 0.000 0.998 95 E CA 0.464 56.804 56.400 -0.101 0.000 0.851 95 E CB -0.023 29.624 29.700 -0.088 0.000 0.795 95 E HN 0.439 nan 8.360 nan 0.000 0.492 96 L N 0.399 121.569 121.223 -0.088 0.000 2.341 96 L HA 0.129 4.469 4.340 -0.000 0.000 0.214 96 L C -0.075 176.762 176.870 -0.054 0.000 1.115 96 L CA 0.848 55.650 54.840 -0.064 0.000 0.820 96 L CB 0.219 42.239 42.059 -0.065 0.000 0.944 96 L HN 0.266 nan 8.230 nan 0.000 0.452 97 C N 0.395 119.656 119.300 -0.066 0.000 3.452 97 C HA 0.288 4.748 4.460 -0.000 0.000 0.251 97 C C -1.300 173.660 174.990 -0.051 0.000 1.160 97 C CA -0.767 58.222 59.018 -0.047 0.000 1.328 97 C CB 0.363 28.080 27.740 -0.038 0.000 1.819 97 C HN 0.159 nan 8.230 nan 0.000 0.543 98 P HA -0.149 nan 4.420 nan 0.000 0.221 98 P C 1.234 178.534 177.300 -0.000 0.000 1.145 98 P CA 1.639 64.724 63.100 -0.025 0.000 0.795 98 P CB 0.143 31.834 31.700 -0.015 0.000 0.775 99 D N -0.986 119.410 120.400 -0.006 0.000 2.355 99 D HA 0.035 4.675 4.640 -0.000 0.000 0.218 99 D C 0.637 176.942 176.300 0.008 0.000 1.004 99 D CA -0.021 53.978 54.000 -0.001 0.000 0.880 99 D CB -0.871 39.922 40.800 -0.010 0.000 0.911 99 D HN 0.012 nan 8.370 nan 0.000 0.528 100 A N 0.709 123.537 122.820 0.013 0.000 2.565 100 A HA -0.012 4.308 4.320 -0.000 0.000 0.237 100 A C -0.348 177.313 177.584 0.128 0.000 1.053 100 A CA 0.107 52.170 52.037 0.043 0.000 0.755 100 A CB -0.551 18.464 19.000 0.024 0.000 0.980 100 A HN 0.468 nan 8.150 nan 0.000 0.506 101 H N 1.844 120.940 119.070 0.043 0.000 2.705 101 H HA 0.431 4.987 4.556 0.000 0.000 0.291 101 H C -0.463 175.056 175.328 0.318 0.000 1.085 101 H CA -0.501 55.642 56.048 0.157 0.000 1.357 101 H CB 0.716 30.478 29.762 0.000 0.000 1.419 101 H HN 0.419 nan 8.280 nan 0.000 0.462 102 V N 7.514 127.772 119.914 0.575 0.000 2.488 102 V HA 0.063 4.183 4.120 -0.000 0.000 0.277 102 V C 0.074 176.488 176.094 0.533 0.000 1.046 102 V CA -0.227 62.386 62.300 0.522 0.000 0.986 102 V CB 0.784 32.905 31.823 0.497 0.000 0.989 102 V HN 0.646 nan 8.190 nan 0.000 0.475 103 L N 6.694 128.122 121.223 0.342 0.000 2.294 103 L HA 0.685 5.025 4.340 -0.000 0.000 0.283 103 L C -0.185 176.704 176.870 0.031 0.000 1.015 103 L CA -0.263 54.653 54.840 0.127 0.000 0.831 103 L CB 1.190 43.222 42.059 -0.044 0.000 1.217 103 L HN 0.918 nan 8.230 nan 0.000 0.420 104 C N -0.192 119.136 119.300 0.047 0.000 3.332 104 C HA 0.788 5.248 4.460 -0.000 0.000 0.329 104 C C 0.595 175.609 174.990 0.040 0.000 1.434 104 C CA -0.582 58.465 59.018 0.049 0.000 1.314 104 C CB 1.509 29.331 27.740 0.137 0.000 1.664 104 C HN 0.810 nan 8.230 nan 0.000 0.457 105 T N -1.004 113.587 114.554 0.062 0.000 2.754 105 T HA 0.331 4.681 4.350 -0.000 0.000 0.286 105 T C 0.813 175.574 174.700 0.103 0.000 0.997 105 T CA 0.885 63.021 62.100 0.059 0.000 0.982 105 T CB 0.846 69.751 68.868 0.061 0.000 1.027 105 T HN 1.034 nan 8.240 nan 0.000 0.529 106 Q N 0.268 120.115 119.800 0.077 0.000 2.016 106 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 106 Q C 2.385 178.465 176.000 0.133 0.000 0.978 106 Q CA 1.605 57.466 55.803 0.096 0.000 0.833 106 Q CB -0.269 28.497 28.738 0.048 0.000 0.895 106 Q HN 0.598 nan 8.270 nan 0.000 0.427 107 R N 0.056 120.604 120.500 0.080 0.000 2.105 107 R HA -0.051 4.289 4.340 -0.000 0.000 0.239 107 R C 2.105 178.448 176.300 0.072 0.000 1.135 107 R CA 1.210 57.343 56.100 0.055 0.000 0.967 107 R CB -1.044 29.268 30.300 0.020 0.000 0.861 107 R HN 0.430 nan 8.270 nan 0.000 0.442 108 A N 0.608 123.489 122.820 0.102 0.000 1.877 108 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 108 A C 2.068 179.698 177.584 0.077 0.000 1.186 108 A CA 1.245 53.339 52.037 0.095 0.000 0.620 108 A CB -0.757 18.308 19.000 0.110 0.000 0.822 108 A HN 0.327 nan 8.150 nan 0.000 0.443 109 F N 1.431 121.379 119.950 -0.003 0.000 2.126 109 F HA -0.226 4.301 4.527 0.000 0.000 0.299 109 F C 1.833 177.624 175.800 -0.016 0.000 1.096 109 F CA 2.195 60.181 58.000 -0.023 0.000 1.255 109 F CB -0.147 38.787 39.000 -0.110 0.000 0.997 109 F HN 0.267 nan 8.300 nan 0.000 0.479 110 D N -0.526 119.898 120.400 0.039 0.000 2.097 110 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 110 D C 2.488 178.726 176.300 -0.103 0.000 0.989 110 D CA 1.616 55.588 54.000 -0.047 0.000 0.827 110 D CB -0.783 40.031 40.800 0.024 0.000 0.966 110 D HN 0.360 nan 8.370 nan 0.000 0.456 111 S N 0.127 115.803 115.700 -0.040 0.000 2.359 111 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 111 S C 1.960 176.604 174.600 0.072 0.000 1.035 111 S CA 0.543 58.769 58.200 0.043 0.000 1.018 111 S CB -0.246 62.995 63.200 0.068 0.000 0.876 111 S HN 0.020 nan 8.310 nan 0.000 0.448 112 L N 1.968 123.153 121.223 -0.062 0.000 2.042 112 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 112 L C 2.394 179.263 176.870 -0.001 0.000 1.076 112 L CA 1.817 56.611 54.840 -0.077 0.000 0.749 112 L CB -0.846 41.077 42.059 -0.226 0.000 0.893 112 L HN 0.249 nan 8.230 nan 0.000 0.432 113 K N -0.855 119.442 120.400 -0.172 0.000 2.211 113 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 113 K C 2.007 178.545 176.600 -0.103 0.000 1.050 113 K CA 1.139 57.335 56.287 -0.152 0.000 0.945 113 K CB -0.528 31.772 32.500 -0.333 0.000 0.732 113 K HN 0.339 nan 8.250 nan 0.000 0.451 114 A N 0.740 123.477 122.820 -0.140 0.000 1.874 114 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 114 A C 1.693 179.092 177.584 -0.307 0.000 1.189 114 A CA 1.012 52.921 52.037 -0.214 0.000 0.615 114 A CB -0.629 18.207 19.000 -0.273 0.000 0.830 114 A HN 0.319 nan 8.150 nan 0.000 0.443 115 H N -2.869 115.999 119.070 -0.337 0.000 2.524 115 H HA 0.059 4.615 4.556 -0.000 0.000 0.282 115 H C 0.998 175.831 175.328 -0.824 0.000 1.016 115 H CA 1.793 57.469 56.048 -0.619 0.000 1.270 115 H CB 0.032 29.237 29.762 -0.929 0.000 1.394 115 H HN 0.654 nan 8.280 nan 0.000 0.568 116 Y N -1.403 118.974 120.300 0.128 0.000 3.011 116 Y HA 0.054 4.604 4.550 -0.000 0.000 0.231 116 Y C 1.611 177.600 175.900 0.147 0.000 0.983 116 Y CA 0.392 58.588 58.100 0.159 0.000 1.429 116 Y CB -0.062 38.541 38.460 0.238 0.000 1.491 116 Y HN 0.117 nan 8.280 nan 0.000 0.444 117 S N 0.050 115.901 115.700 0.252 0.000 3.402 117 S HA -0.318 4.152 4.470 -0.000 0.000 0.329 117 S C -0.029 174.579 174.600 0.013 0.000 1.194 117 S CA 1.855 60.110 58.200 0.092 0.000 0.951 117 S CB -2.321 60.887 63.200 0.013 0.000 0.975 117 S HN 0.776 nan 8.310 nan 0.000 0.574 118 H N -0.692 118.455 119.070 0.129 0.000 3.233 118 H HA 0.447 5.003 4.556 0.000 0.000 0.252 118 H C -0.367 175.024 175.328 0.104 0.000 1.175 118 H CA -0.002 56.104 56.048 0.096 0.000 1.018 118 H CB 0.426 30.235 29.762 0.079 0.000 2.006 118 H HN 0.542 nan 8.280 nan 0.000 0.714 119 I N 1.998 122.706 120.570 0.230 0.000 2.468 119 I HA 0.183 4.353 4.170 -0.000 0.000 0.284 119 I C -0.593 175.692 176.117 0.279 0.000 1.038 119 I CA -0.408 61.035 61.300 0.238 0.000 1.083 119 I CB 2.076 40.245 38.000 0.282 0.000 1.223 119 I HN -0.058 nan 8.210 nan 0.000 0.443 120 D N 7.091 127.605 120.400 0.190 0.000 2.181 120 D HA 0.656 5.296 4.640 -0.000 0.000 0.248 120 D C -0.997 175.438 176.300 0.225 0.000 1.020 120 D CA 0.031 54.095 54.000 0.107 0.000 0.891 120 D CB 2.663 43.480 40.800 0.028 0.000 1.187 120 D HN 0.288 nan 8.370 nan 0.000 0.443 121 F N -1.458 118.587 119.950 0.159 0.000 2.678 121 F HA 0.285 4.812 4.527 -0.000 0.000 0.308 121 F C -0.759 175.182 175.800 0.236 0.000 1.118 121 F CA -1.266 56.826 58.000 0.154 0.000 0.959 121 F CB 0.969 40.067 39.000 0.163 0.000 1.305 121 F HN 0.107 nan 8.300 nan 0.000 0.443 122 N N 1.542 120.376 118.700 0.222 0.000 2.520 122 N HA 0.445 5.185 4.740 -0.000 0.000 0.273 122 N C -1.448 174.150 175.510 0.147 0.000 1.155 122 N CA -0.136 52.899 53.050 -0.026 0.000 0.967 122 N CB 1.104 39.435 38.487 -0.260 0.000 1.092 122 N HN 0.772 nan 8.380 nan 0.000 0.457 123 Y N -0.544 119.731 120.300 -0.042 0.000 2.764 123 Y HA 0.535 5.085 4.550 -0.000 0.000 0.331 123 Y C -1.336 174.690 175.900 0.211 0.000 1.280 123 Y CA -1.029 57.208 58.100 0.230 0.000 1.065 123 Y CB 1.384 40.125 38.460 0.468 0.000 1.319 123 Y HN 0.316 nan 8.280 nan 0.000 0.453 124 T N 1.719 116.542 114.554 0.447 0.000 3.483 124 T HA 0.482 4.832 4.350 -0.000 0.000 0.329 124 T C -1.762 173.075 174.700 0.229 0.000 1.014 124 T CA -0.409 61.829 62.100 0.229 0.000 1.056 124 T CB 0.364 69.355 68.868 0.205 0.000 1.090 124 T HN 0.662 nan 8.240 nan 0.000 0.460 125 I N 5.268 125.942 120.570 0.172 0.000 2.598 125 I HA 0.260 4.430 4.170 -0.000 0.000 0.284 125 I C 0.536 176.657 176.117 0.006 0.000 1.140 125 I CA 0.258 61.608 61.300 0.084 0.000 1.420 125 I CB 0.760 38.780 38.000 0.034 0.000 1.387 125 I HN 0.475 nan 8.210 nan 0.000 0.553 126 V N 7.432 127.311 119.914 -0.058 0.000 2.834 126 V HA 0.545 4.665 4.120 -0.000 0.000 0.313 126 V C 0.283 176.351 176.094 -0.043 0.000 1.060 126 V CA -0.905 61.322 62.300 -0.121 0.000 0.989 126 V CB 1.886 33.458 31.823 -0.419 0.000 1.041 126 V HN 0.626 nan 8.190 nan 0.000 0.459 127 K N 0.254 120.655 120.400 0.001 0.000 2.466 127 K HA 0.486 4.806 4.320 -0.000 0.000 0.260 127 K C -0.777 175.866 176.600 0.072 0.000 1.011 127 K CA -0.838 55.467 56.287 0.029 0.000 0.871 127 K CB 2.062 34.575 32.500 0.022 0.000 1.404 127 K HN 0.664 nan 8.250 nan 0.000 0.450 128 T N 0.796 115.384 114.554 0.057 0.000 2.871 128 T HA 0.165 4.515 4.350 -0.000 0.000 0.296 128 T C 1.124 175.868 174.700 0.074 0.000 0.998 128 T CA 1.361 63.501 62.100 0.068 0.000 1.162 128 T CB 0.259 69.142 68.868 0.025 0.000 0.947 128 T HN 0.908 nan 8.240 nan 0.000 0.536 129 G N 2.777 111.638 108.800 0.102 0.000 2.279 129 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.223 129 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.223 129 G C 0.534 175.501 174.900 0.112 0.000 1.015 129 G CA 0.155 45.307 45.100 0.087 0.000 0.621 129 G HN 1.173 nan 8.290 nan 0.000 0.506 130 T N 0.215 114.853 114.554 0.141 0.000 2.903 130 T HA 0.550 4.900 4.350 -0.000 0.000 0.314 130 T C 0.302 175.141 174.700 0.232 0.000 1.078 130 T CA 1.311 63.499 62.100 0.147 0.000 1.114 130 T CB 1.334 70.267 68.868 0.109 0.000 0.987 130 T HN 2.005 nan 8.240 nan 0.000 0.548 131 S N 1.502 117.302 115.700 0.166 0.000 2.543 131 S HA 0.604 5.074 4.470 -0.000 0.000 0.271 131 S C -1.123 173.528 174.600 0.085 0.000 1.148 131 S CA -0.917 57.370 58.200 0.145 0.000 0.914 131 S CB 1.355 64.590 63.200 0.059 0.000 1.096 131 S HN 0.787 nan 8.310 nan 0.000 0.471 132 V N 2.066 122.016 119.914 0.059 0.000 2.667 132 V HA 0.746 4.866 4.120 -0.000 0.000 0.308 132 V C 0.331 176.372 176.094 -0.089 0.000 1.048 132 V CA -0.629 61.632 62.300 -0.064 0.000 0.928 132 V CB 1.937 33.607 31.823 -0.256 0.000 1.004 132 V HN 1.007 nan 8.190 nan 0.000 0.444 133 S N 2.556 118.223 115.700 -0.055 0.000 2.525 133 S HA 0.635 5.105 4.470 -0.000 0.000 0.290 133 S C 0.340 174.949 174.600 0.015 0.000 1.152 133 S CA -0.568 57.619 58.200 -0.021 0.000 1.072 133 S CB 0.924 64.129 63.200 0.008 0.000 1.027 133 S HN 0.602 nan 8.310 nan 0.000 0.500 134 L N 3.771 125.007 121.223 0.022 0.000 2.858 134 L HA 0.441 4.781 4.340 -0.000 0.000 0.251 134 L C 1.312 178.221 176.870 0.065 0.000 1.149 134 L CA 0.247 55.134 54.840 0.079 0.000 0.955 134 L CB -0.027 42.069 42.059 0.062 0.000 1.289 134 L HN 0.962 nan 8.230 nan 0.000 0.542 135 G N 0.066 108.889 108.800 0.037 0.000 2.145 135 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.203 135 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.203 135 G C 0.446 175.351 174.900 0.009 0.000 1.096 135 G CA -0.238 44.879 45.100 0.029 0.000 1.282 135 G HN -0.150 nan 8.290 nan 0.000 0.474 136 K N 1.195 121.598 120.400 0.005 0.000 2.103 136 K HA 0.016 4.336 4.320 -0.000 0.000 0.207 136 K C 1.419 178.004 176.600 -0.025 0.000 1.048 136 K CA 1.168 57.449 56.287 -0.009 0.000 0.930 136 K CB -0.133 32.361 32.500 -0.009 0.000 0.716 136 K HN 0.507 nan 8.250 nan 0.000 0.444 137 R N 0.207 120.690 120.500 -0.029 0.000 2.902 137 R HA 0.375 4.715 4.340 -0.000 0.000 0.258 137 R C -0.043 176.222 176.300 -0.059 0.000 1.071 137 R CA -0.482 55.583 56.100 -0.057 0.000 1.024 137 R CB 1.857 32.115 30.300 -0.070 0.000 1.184 137 R HN 0.066 nan 8.270 nan 0.000 0.492 138 S N 0.235 115.878 115.700 -0.095 0.000 2.651 138 S HA 0.680 5.150 4.470 -0.000 0.000 0.279 138 S C -1.293 173.207 174.600 -0.166 0.000 1.148 138 S CA -1.072 57.067 58.200 -0.103 0.000 0.837 138 S CB 1.332 64.486 63.200 -0.077 0.000 1.138 138 S HN 0.381 nan 8.310 nan 0.000 0.478 139 L N -0.328 120.779 121.223 -0.194 0.000 2.376 139 L HA 0.845 5.185 4.340 -0.000 0.000 0.275 139 L C -0.033 176.562 176.870 -0.458 0.000 0.987 139 L CA -0.633 54.001 54.840 -0.344 0.000 0.828 139 L CB 1.226 43.067 42.059 -0.363 0.000 1.249 139 L HN 0.840 nan 8.230 nan 0.000 0.409 140 T N 1.548 115.848 114.554 -0.423 0.000 2.929 140 T HA 0.814 5.164 4.350 -0.000 0.000 0.284 140 T C -0.716 173.677 174.700 -0.513 0.000 1.014 140 T CA -0.183 61.760 62.100 -0.262 0.000 1.051 140 T CB 0.543 69.420 68.868 0.014 0.000 1.028 140 T HN 0.321 nan 8.240 nan 0.000 0.485 141 F N 2.063 122.065 119.950 0.087 0.000 2.556 141 F HA 0.711 5.238 4.527 -0.000 0.000 0.327 141 F C 0.084 175.922 175.800 0.064 0.000 1.059 141 F CA -1.202 56.852 58.000 0.090 0.000 0.953 141 F CB 1.744 40.785 39.000 0.068 0.000 1.227 141 F HN 0.394 nan 8.300 nan 0.000 0.478 142 I N 1.359 122.062 120.570 0.222 0.000 2.468 142 I HA 0.231 4.401 4.170 -0.000 0.000 0.285 142 I C -0.706 175.388 176.117 -0.038 0.000 1.039 142 I CA -0.653 60.685 61.300 0.063 0.000 1.074 142 I CB 1.749 39.762 38.000 0.022 0.000 1.228 142 I HN 0.580 nan 8.210 nan 0.000 0.436 143 E N 4.597 124.771 120.200 -0.043 0.000 2.392 143 E HA 0.381 4.731 4.350 -0.000 0.000 0.264 143 E C 0.098 176.559 176.600 -0.231 0.000 1.024 143 E CA -0.133 56.216 56.400 -0.085 0.000 0.903 143 E CB 1.170 30.847 29.700 -0.038 0.000 0.963 143 E HN 0.704 nan 8.360 nan 0.000 0.432 144 A N 4.466 127.127 122.820 -0.265 0.000 3.308 144 A HA 0.315 4.635 4.320 -0.000 0.000 0.275 144 A C -2.515 174.962 177.584 -0.179 0.000 0.950 144 A CA -1.282 50.541 52.037 -0.357 0.000 0.987 144 A CB 0.219 18.741 19.000 -0.797 0.000 1.146 144 A HN 0.339 nan 8.150 nan 0.000 0.488 145 P HA 0.003 nan 4.420 nan 0.000 0.263 145 P C 0.785 177.995 177.300 -0.150 0.000 1.175 145 P CA 0.749 63.792 63.100 -0.094 0.000 0.761 145 P CB 0.191 31.846 31.700 -0.074 0.000 0.794 146 M N -0.169 119.317 119.600 -0.190 0.000 2.835 146 M HA -0.201 4.279 4.480 -0.000 0.000 0.177 146 M C -0.028 175.916 176.300 -0.593 0.000 0.640 146 M CA 0.644 55.681 55.300 -0.439 0.000 0.635 146 M CB -2.278 30.034 32.600 -0.479 0.000 2.307 146 M HN 0.262 nan 8.290 nan 0.000 0.400 147 L N 0.376 121.460 121.223 -0.231 0.000 2.583 147 L HA 0.227 4.567 4.340 -0.000 0.000 0.239 147 L C 1.093 178.002 176.870 0.065 0.000 1.347 147 L CA 1.347 56.148 54.840 -0.065 0.000 1.246 147 L CB -0.700 41.383 42.059 0.040 0.000 1.496 147 L HN 0.507 nan 8.230 nan 0.000 0.413 148 H N -0.472 118.475 119.070 -0.205 0.000 4.657 148 H HA -0.191 4.365 4.556 -0.000 0.000 0.077 148 H C -0.941 174.523 175.328 0.227 0.000 0.626 148 H CA 1.086 57.148 56.048 0.023 0.000 0.913 148 H CB -0.987 28.766 29.762 -0.015 0.000 0.408 148 H HN 0.206 nan 8.280 nan 0.000 0.812 149 W N 1.678 122.799 121.300 -0.298 0.000 2.799 149 W HA 0.522 5.182 4.660 -0.000 0.000 0.349 149 W C -1.584 174.860 176.519 -0.125 0.000 1.100 149 W CA -1.791 55.433 57.345 -0.201 0.000 1.174 149 W CB 0.628 30.079 29.460 -0.016 0.000 1.427 149 W HN 0.055 nan 8.180 nan 0.000 0.547 150 P HA -0.198 nan 4.420 nan 0.000 0.217 150 P C 0.719 178.036 177.300 0.029 0.000 1.148 150 P CA 2.197 65.266 63.100 -0.051 0.000 0.828 150 P CB 0.253 31.877 31.700 -0.127 0.000 0.783 151 D N -2.746 117.729 120.400 0.125 0.000 2.340 151 D HA 0.010 4.650 4.640 -0.000 0.000 0.220 151 D C 0.278 176.700 176.300 0.203 0.000 1.039 151 D CA -0.021 54.074 54.000 0.158 0.000 0.866 151 D CB -0.528 40.384 40.800 0.187 0.000 0.913 151 D HN -0.083 nan 8.370 nan 0.000 0.523 152 S N 0.199 116.034 115.700 0.225 0.000 2.566 152 S HA 0.356 4.826 4.470 -0.000 0.000 0.280 152 S C 0.235 174.884 174.600 0.081 0.000 1.343 152 S CA -0.092 58.215 58.200 0.177 0.000 1.036 152 S CB 0.314 63.569 63.200 0.092 0.000 0.866 152 S HN 0.547 nan 8.310 nan 0.000 0.526 153 M N 0.700 120.374 119.600 0.123 0.000 2.755 153 M HA 0.594 5.074 4.480 -0.000 0.000 0.276 153 M C -2.275 174.225 176.300 0.335 0.000 1.129 153 M CA -0.783 54.557 55.300 0.067 0.000 0.832 153 M CB 1.008 33.692 32.600 0.139 0.000 1.700 153 M HN 0.331 nan 8.290 nan 0.000 0.518 154 F N 0.297 120.337 119.950 0.150 0.000 2.470 154 F HA 0.803 5.330 4.527 -0.000 0.000 0.329 154 F C 0.103 175.992 175.800 0.150 0.000 1.072 154 F CA -1.032 57.047 58.000 0.132 0.000 0.989 154 F CB 2.129 41.190 39.000 0.101 0.000 1.193 154 F HN 0.622 nan 8.300 nan 0.000 0.481 155 T N 1.924 116.649 114.554 0.285 0.000 2.807 155 T HA 0.390 4.740 4.350 -0.000 0.000 0.279 155 T C -1.726 172.995 174.700 0.034 0.000 0.993 155 T CA -0.404 61.712 62.100 0.026 0.000 0.970 155 T CB 0.893 69.779 68.868 0.029 0.000 0.950 155 T HN 0.398 nan 8.240 nan 0.000 0.441 156 Y N 2.764 122.925 120.300 -0.231 0.000 2.409 156 Y HA 0.596 5.146 4.550 0.000 0.000 0.343 156 Y C -1.049 174.734 175.900 -0.196 0.000 0.973 156 Y CA -1.320 56.685 58.100 -0.158 0.000 1.064 156 Y CB 1.321 39.725 38.460 -0.094 0.000 1.207 156 Y HN 0.365 nan 8.280 nan 0.000 0.452 157 V N 9.924 129.408 119.914 -0.717 0.000 2.239 157 V HA 0.219 4.339 4.120 -0.000 0.000 0.267 157 V C -1.912 173.657 176.094 -0.875 0.000 1.056 157 V CA -1.593 60.335 62.300 -0.619 0.000 0.830 157 V CB 0.853 32.460 31.823 -0.360 0.000 1.090 157 V HN 0.757 nan 8.190 nan 0.000 0.459 158 P HA -0.227 nan 4.420 nan 0.000 0.219 158 P C 1.396 178.517 177.300 -0.299 0.000 1.161 158 P CA 1.459 64.236 63.100 -0.538 0.000 0.909 158 P CB 0.367 31.960 31.700 -0.178 0.000 0.793 159 E N -0.884 119.179 120.200 -0.229 0.000 2.219 159 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 159 E C 1.533 178.046 176.600 -0.146 0.000 0.998 159 E CA 1.184 57.496 56.400 -0.147 0.000 0.818 159 E CB -0.566 29.061 29.700 -0.121 0.000 0.741 159 E HN 0.402 nan 8.360 nan 0.000 0.477 160 E N -1.585 118.493 120.200 -0.205 0.000 2.562 160 E HA 0.324 4.674 4.350 -0.000 0.000 0.214 160 E C 0.180 176.686 176.600 -0.156 0.000 0.979 160 E CA 0.397 56.700 56.400 -0.162 0.000 1.002 160 E CB 0.858 30.464 29.700 -0.156 0.000 1.048 160 E HN 0.128 nan 8.360 nan 0.000 0.488 161 A N 1.414 124.099 122.820 -0.225 0.000 2.822 161 A HA -0.214 4.106 4.320 -0.000 0.000 0.287 161 A C 0.182 177.756 177.584 -0.017 0.000 1.479 161 A CA 0.621 52.622 52.037 -0.060 0.000 0.779 161 A CB -2.310 16.710 19.000 0.033 0.000 1.022 161 A HN 0.322 nan 8.150 nan 0.000 0.532 162 L N -0.117 120.999 121.223 -0.178 0.000 2.282 162 L HA 0.733 5.073 4.340 -0.000 0.000 0.288 162 L C -0.338 176.520 176.870 -0.021 0.000 1.033 162 L CA -1.090 53.685 54.840 -0.108 0.000 0.807 162 L CB 1.206 43.162 42.059 -0.171 0.000 1.209 162 L HN 0.504 nan 8.230 nan 0.000 0.423 163 L N 6.071 127.313 121.223 0.031 0.000 2.307 163 L HA 0.469 4.809 4.340 -0.000 0.000 0.284 163 L C -0.978 175.847 176.870 -0.075 0.000 1.023 163 L CA -0.069 54.811 54.840 0.067 0.000 0.810 163 L CB 1.486 43.557 42.059 0.020 0.000 1.231 163 L HN 0.533 nan 8.230 nan 0.000 0.423 164 L N 7.505 128.694 121.223 -0.057 0.000 2.506 164 L HA 0.380 4.720 4.340 -0.000 0.000 0.247 164 L C -1.719 175.129 176.870 -0.037 0.000 1.141 164 L CA -1.282 53.499 54.840 -0.099 0.000 0.973 164 L CB 0.916 42.916 42.059 -0.097 0.000 1.319 164 L HN 0.499 nan 8.230 nan 0.000 0.455 165 P HA -0.108 nan 4.420 nan 0.000 0.225 165 P C 0.594 177.804 177.300 -0.150 0.000 1.148 165 P CA 0.812 63.602 63.100 -0.517 0.000 0.779 165 P CB 0.264 31.611 31.700 -0.588 0.000 0.780 166 N N -1.352 117.327 118.700 -0.036 0.000 1.461 166 N HA -0.211 4.529 4.740 -0.000 0.000 0.168 166 N C 0.689 176.169 175.510 -0.049 0.000 0.819 166 N CA 1.970 54.986 53.050 -0.056 0.000 1.102 166 N CB -1.826 36.658 38.487 -0.005 0.000 1.378 166 N HN -0.188 nan 8.380 nan 0.000 0.466 167 D N 0.297 120.701 120.400 0.007 0.000 2.144 167 D HA 0.081 4.721 4.640 -0.000 0.000 0.199 167 D C 0.580 177.003 176.300 0.206 0.000 0.984 167 D CA 1.399 55.524 54.000 0.208 0.000 0.834 167 D CB -0.828 40.108 40.800 0.226 0.000 0.955 167 D HN 0.666 nan 8.370 nan 0.000 0.465 168 A N -0.157 122.683 122.820 0.034 0.000 2.540 168 A HA 0.159 4.479 4.320 -0.000 0.000 0.239 168 A C 0.010 177.445 177.584 -0.248 0.000 1.061 168 A CA -0.078 51.845 52.037 -0.190 0.000 0.758 168 A CB -0.390 18.291 19.000 -0.533 0.000 0.991 168 A HN 0.259 nan 8.150 nan 0.000 0.502 169 F N -0.674 119.229 119.950 -0.078 0.000 2.794 169 F HA -0.209 4.318 4.527 -0.000 0.000 0.335 169 F C 1.248 177.061 175.800 0.021 0.000 0.653 169 F CA 0.858 58.718 58.000 -0.234 0.000 1.266 169 F CB -1.800 36.955 39.000 -0.409 0.000 1.666 169 F HN 0.924 nan 8.300 nan 0.000 0.314 170 G N -0.505 108.226 108.800 -0.115 0.000 2.547 170 G HA2 0.630 4.590 3.960 -0.000 0.000 0.291 170 G HA3 0.630 4.590 3.960 -0.000 0.000 0.291 170 G C -0.562 173.728 174.900 -1.017 0.000 1.211 170 G CA -0.347 44.482 45.100 -0.452 0.000 0.950 170 G HN 0.167 nan 8.290 nan 0.000 0.504 171 Q N -0.819 118.535 119.800 -0.743 0.000 2.309 171 Q HA 0.306 4.646 4.340 -0.000 0.000 0.273 171 Q C -1.295 174.434 176.000 -0.452 0.000 1.040 171 Q CA -0.789 54.690 55.803 -0.541 0.000 0.834 171 Q CB 1.810 30.454 28.738 -0.156 0.000 1.345 171 Q HN 0.549 nan 8.270 nan 0.000 0.414 172 H N 2.133 121.075 119.070 -0.213 0.000 3.067 172 H HA 0.491 5.047 4.556 0.000 0.000 0.265 172 H C -0.792 174.382 175.328 -0.258 0.000 1.234 172 H CA -0.027 55.806 56.048 -0.358 0.000 1.452 172 H CB 0.035 29.458 29.762 -0.564 0.000 1.527 172 H HN 0.597 nan 8.280 nan 0.000 0.486 173 I N 1.510 121.969 120.570 -0.185 0.000 2.680 173 I HA 0.461 4.631 4.170 -0.000 0.000 0.291 173 I C -1.152 174.771 176.117 -0.324 0.000 1.244 173 I CA -0.757 60.424 61.300 -0.199 0.000 1.042 173 I CB 1.551 39.459 38.000 -0.153 0.000 1.277 173 I HN 0.428 nan 8.210 nan 0.000 0.423 174 A N 4.853 127.447 122.820 -0.377 0.000 2.260 174 A HA 0.824 5.144 4.320 -0.000 0.000 0.308 174 A C -0.269 176.876 177.584 -0.731 0.000 1.254 174 A CA 0.007 51.633 52.037 -0.684 0.000 0.874 174 A CB 0.628 19.135 19.000 -0.822 0.000 1.153 174 A HN 0.734 nan 8.150 nan 0.000 0.527 175 T N -1.492 112.609 114.554 -0.755 0.000 2.868 175 T HA 0.502 4.852 4.350 -0.000 0.000 0.306 175 T C 0.649 175.168 174.700 -0.302 0.000 1.224 175 T CA 0.136 61.994 62.100 -0.404 0.000 1.012 175 T CB 1.233 69.963 68.868 -0.230 0.000 1.221 175 T HN 1.134 nan 8.240 nan 0.000 0.499 176 S N 0.157 115.910 115.700 0.088 0.000 2.528 176 S HA 0.229 4.699 4.470 -0.000 0.000 0.219 176 S C 0.628 175.194 174.600 -0.056 0.000 0.985 176 S CA -0.198 58.084 58.200 0.136 0.000 0.914 176 S CB -0.068 63.299 63.200 0.279 0.000 0.776 176 S HN 0.673 nan 8.310 nan 0.000 0.526 177 V N 2.576 122.427 119.914 -0.105 0.000 2.567 177 V HA 0.419 4.539 4.120 -0.000 0.000 0.289 177 V C 0.942 176.837 176.094 -0.332 0.000 1.049 177 V CA -0.673 61.539 62.300 -0.146 0.000 0.969 177 V CB 1.543 33.321 31.823 -0.076 0.000 0.995 177 V HN 0.357 nan 8.190 nan 0.000 0.471 178 R N 2.879 123.127 120.500 -0.420 0.000 2.282 178 R HA 0.236 4.576 4.340 -0.000 0.000 0.195 178 R C -0.503 175.239 176.300 -0.929 0.000 0.909 178 R CA 0.431 56.033 56.100 -0.830 0.000 1.039 178 R CB 0.297 29.887 30.300 -1.183 0.000 1.015 178 R HN 0.523 nan 8.270 nan 0.000 0.513 179 F N 1.025 120.815 119.950 -0.267 0.000 2.538 179 F HA 0.139 4.666 4.527 -0.000 0.000 0.325 179 F C 1.445 177.085 175.800 -0.267 0.000 1.066 179 F CA -1.325 56.521 58.000 -0.256 0.000 0.946 179 F CB 0.980 39.878 39.000 -0.171 0.000 1.199 179 F HN -0.102 nan 8.300 nan 0.000 0.473 180 D N 0.058 120.381 120.400 -0.129 0.000 2.228 180 D HA -0.240 4.400 4.640 -0.000 0.000 0.203 180 D C 0.962 177.234 176.300 -0.047 0.000 0.988 180 D CA 1.750 55.628 54.000 -0.202 0.000 0.864 180 D CB -0.648 40.032 40.800 -0.200 0.000 0.928 180 D HN 0.723 nan 8.370 nan 0.000 0.469 181 D N -0.335 120.071 120.400 0.011 0.000 2.336 181 D HA -0.104 4.536 4.640 -0.000 0.000 0.229 181 D C 0.764 177.064 176.300 -0.000 0.000 1.061 181 D CA 0.117 54.120 54.000 0.004 0.000 0.875 181 D CB -0.182 40.610 40.800 -0.013 0.000 0.904 181 D HN 0.360 nan 8.370 nan 0.000 0.525 182 Q N 0.370 120.170 119.800 0.000 0.000 2.159 182 Q HA 0.279 4.619 4.340 -0.000 0.000 0.217 182 Q C -0.412 175.573 176.000 -0.026 0.000 0.818 182 Q CA -0.142 55.659 55.803 -0.003 0.000 1.008 182 Q CB 2.098 30.847 28.738 0.019 0.000 1.148 182 Q HN 0.052 nan 8.270 nan 0.000 0.491 183 V N 0.189 120.080 119.914 -0.039 0.000 3.078 183 V HA 0.174 4.294 4.120 -0.000 0.000 0.311 183 V C -0.592 175.492 176.094 -0.017 0.000 1.138 183 V CA -1.072 61.200 62.300 -0.046 0.000 1.007 183 V CB 2.404 34.166 31.823 -0.101 0.000 1.045 183 V HN 0.140 nan 8.190 nan 0.000 0.432 184 D N 1.691 122.090 120.400 -0.002 0.000 2.417 184 D HA 0.167 4.807 4.640 -0.000 0.000 0.250 184 D C 1.042 177.365 176.300 0.039 0.000 1.166 184 D CA 0.610 54.622 54.000 0.020 0.000 0.881 184 D CB 2.004 42.819 40.800 0.025 0.000 1.164 184 D HN 0.688 nan 8.370 nan 0.000 0.467 185 A N 4.088 126.940 122.820 0.053 0.000 1.883 185 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 185 A C 2.041 179.690 177.584 0.107 0.000 1.186 185 A CA 1.970 54.060 52.037 0.089 0.000 0.624 185 A CB -0.801 18.247 19.000 0.079 0.000 0.822 185 A HN 0.695 nan 8.150 nan 0.000 0.444 186 G N -0.743 108.108 108.800 0.084 0.000 2.408 186 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.217 186 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.217 186 G C 1.375 176.336 174.900 0.101 0.000 1.150 186 G CA 1.115 46.270 45.100 0.092 0.000 0.776 186 G HN 0.365 nan 8.290 nan 0.000 0.542 187 L N -0.015 121.256 121.223 0.081 0.000 2.072 187 L HA 0.163 4.503 4.340 -0.000 0.000 0.205 187 L C 2.491 179.416 176.870 0.091 0.000 1.079 187 L CA 0.710 55.595 54.840 0.076 0.000 0.752 187 L CB -0.520 41.568 42.059 0.050 0.000 0.906 187 L HN 0.137 nan 8.230 nan 0.000 0.436 188 I N -1.172 119.452 120.570 0.089 0.000 2.439 188 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 188 I C 2.293 178.555 176.117 0.242 0.000 1.139 188 I CA 1.095 62.456 61.300 0.101 0.000 1.438 188 I CB -0.119 37.894 38.000 0.021 0.000 1.085 188 I HN 0.246 nan 8.210 nan 0.000 0.427 189 M N -0.089 119.672 119.600 0.269 0.000 2.319 189 M HA -0.123 4.357 4.480 -0.000 0.000 0.265 189 M C 1.705 178.189 176.300 0.307 0.000 1.068 189 M CA 1.595 57.098 55.300 0.337 0.000 1.118 189 M CB -0.500 32.258 32.600 0.264 0.000 1.395 189 M HN 0.238 nan 8.290 nan 0.000 0.435 190 D N -0.451 120.076 120.400 0.211 0.000 2.149 190 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 190 D C 1.766 178.156 176.300 0.150 0.000 0.972 190 D CA 1.093 55.191 54.000 0.164 0.000 0.835 190 D CB 0.130 41.005 40.800 0.124 0.000 0.966 190 D HN 0.320 nan 8.370 nan 0.000 0.476 191 E N 0.081 120.375 120.200 0.157 0.000 2.106 191 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 191 E C 2.076 178.793 176.600 0.196 0.000 0.984 191 E CA 0.890 57.382 56.400 0.154 0.000 0.806 191 E CB -0.334 29.427 29.700 0.101 0.000 0.750 191 E HN 0.359 nan 8.360 nan 0.000 0.458 192 A N 1.327 124.297 122.820 0.250 0.000 1.969 192 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 192 A C 2.360 180.092 177.584 0.247 0.000 1.169 192 A CA 1.741 53.980 52.037 0.337 0.000 0.635 192 A CB -0.347 18.977 19.000 0.541 0.000 0.810 192 A HN 0.252 nan 8.150 nan 0.000 0.445 193 A N -0.253 122.607 122.820 0.067 0.000 1.929 193 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 193 A C 2.101 179.562 177.584 -0.204 0.000 1.176 193 A CA 1.737 53.520 52.037 -0.423 0.000 0.628 193 A CB -0.382 18.438 19.000 -0.300 0.000 0.816 193 A HN 0.520 nan 8.150 nan 0.000 0.444 194 K N -1.705 118.701 120.400 0.010 0.000 2.057 194 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 194 K C 1.875 178.601 176.600 0.211 0.000 1.049 194 K CA 1.688 58.005 56.287 0.051 0.000 0.931 194 K CB -0.365 32.195 32.500 0.101 0.000 0.714 194 K HN 0.533 nan 8.250 nan 0.000 0.440 195 Y N 0.040 120.447 120.300 0.177 0.000 2.114 195 Y HA -0.322 4.228 4.550 -0.000 0.000 0.284 195 Y C 2.186 178.141 175.900 0.092 0.000 1.143 195 Y CA 2.142 60.358 58.100 0.195 0.000 1.135 195 Y CB -0.531 37.957 38.460 0.048 0.000 0.980 195 Y HN 0.180 nan 8.280 nan 0.000 0.499 196 Y N 0.162 120.524 120.300 0.103 0.000 2.128 196 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 196 Y C 2.463 178.237 175.900 -0.211 0.000 1.154 196 Y CA 1.884 59.901 58.100 -0.138 0.000 1.149 196 Y CB -0.725 37.462 38.460 -0.455 0.000 0.976 196 Y HN 0.189 nan 8.280 nan 0.000 0.505 197 A N 0.408 123.230 122.820 0.004 0.000 1.940 197 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 197 A C 1.936 179.456 177.584 -0.106 0.000 1.176 197 A CA 1.991 53.992 52.037 -0.061 0.000 0.631 197 A CB -0.658 18.260 19.000 -0.137 0.000 0.814 197 A HN 0.655 nan 8.150 nan 0.000 0.446 198 N N -1.169 117.487 118.700 -0.075 0.000 2.424 198 N HA 0.147 4.887 4.740 -0.000 0.000 0.178 198 N C 1.314 176.810 175.510 -0.023 0.000 1.060 198 N CA 0.977 53.998 53.050 -0.048 0.000 0.901 198 N CB 0.245 38.709 38.487 -0.040 0.000 0.979 198 N HN 0.549 nan 8.380 nan 0.000 0.451 199 I N -0.344 120.155 120.570 -0.118 0.000 3.570 199 I HA 0.053 4.223 4.170 -0.000 0.000 0.270 199 I C 1.562 177.570 176.117 -0.182 0.000 1.162 199 I CA 0.238 61.448 61.300 -0.151 0.000 1.413 199 I CB 0.313 38.096 38.000 -0.361 0.000 1.437 199 I HN -0.127 nan 8.210 nan 0.000 0.457 200 L N 0.410 121.409 121.223 -0.374 0.000 2.529 200 L HA 0.094 4.434 4.340 -0.000 0.000 0.223 200 L C 2.381 178.885 176.870 -0.610 0.000 1.113 200 L CA 0.327 54.893 54.840 -0.456 0.000 0.861 200 L CB -0.148 41.439 42.059 -0.786 0.000 1.012 200 L HN 0.325 nan 8.230 nan 0.000 0.461 201 M N 1.340 120.613 119.600 -0.545 0.000 2.108 201 M HA -0.195 4.285 4.480 -0.000 0.000 0.257 201 M C -0.710 175.425 176.300 -0.275 0.000 1.071 201 M CA 2.377 57.516 55.300 -0.267 0.000 1.093 201 M CB -0.724 31.789 32.600 -0.146 0.000 1.345 201 M HN 0.019 nan 8.290 nan 0.000 0.403 202 P HA -0.096 nan 4.420 nan 0.000 0.222 202 P C 0.075 177.014 177.300 -0.601 0.000 1.147 202 P CA 1.210 63.920 63.100 -0.650 0.000 0.790 202 P CB -0.100 31.001 31.700 -0.998 0.000 0.780 203 F N -1.530 118.412 119.950 -0.014 0.000 2.850 203 F HA 0.228 4.755 4.527 -0.000 0.000 0.306 203 F C 1.638 177.468 175.800 0.050 0.000 1.162 203 F CA -0.432 57.581 58.000 0.020 0.000 1.327 203 F CB -1.155 37.861 39.000 0.027 0.000 0.953 203 F HN -0.145 nan 8.300 nan 0.000 0.507 204 S N -0.556 115.237 115.700 0.154 0.000 2.382 204 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 204 S C 1.859 176.580 174.600 0.201 0.000 1.027 204 S CA 1.362 59.697 58.200 0.225 0.000 0.991 204 S CB -0.260 63.072 63.200 0.220 0.000 0.823 204 S HN 0.375 nan 8.310 nan 0.000 0.469 205 N N 2.037 120.833 118.700 0.159 0.000 2.166 205 N HA 0.081 4.821 4.740 -0.000 0.000 0.186 205 N C 1.651 177.244 175.510 0.138 0.000 1.019 205 N CA 1.003 54.132 53.050 0.132 0.000 0.856 205 N CB -0.615 37.935 38.487 0.104 0.000 0.993 205 N HN 0.417 nan 8.380 nan 0.000 0.426 206 L N 0.449 121.771 121.223 0.165 0.000 2.141 206 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 206 L C 1.967 178.927 176.870 0.151 0.000 1.094 206 L CA 0.444 55.365 54.840 0.136 0.000 0.763 206 L CB -0.235 41.901 42.059 0.127 0.000 0.908 206 L HN 0.100 nan 8.230 nan 0.000 0.437 207 I N 0.217 120.912 120.570 0.209 0.000 2.179 207 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 207 I C 2.743 178.991 176.117 0.218 0.000 1.088 207 I CA 2.218 63.670 61.300 0.254 0.000 1.357 207 I CB -1.479 36.736 38.000 0.358 0.000 1.051 207 I HN 0.408 nan 8.210 nan 0.000 0.409 208 T N -0.912 113.752 114.554 0.182 0.000 2.821 208 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 208 T C 1.896 176.661 174.700 0.109 0.000 1.046 208 T CA 0.885 63.069 62.100 0.140 0.000 1.139 208 T CB -0.324 68.611 68.868 0.111 0.000 0.871 208 T HN 0.264 nan 8.240 nan 0.000 0.454 209 K N 1.100 121.559 120.400 0.097 0.000 2.032 209 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 209 K C 2.469 179.110 176.600 0.069 0.000 1.048 209 K CA 1.523 57.852 56.287 0.070 0.000 0.927 209 K CB -0.178 32.357 32.500 0.058 0.000 0.712 209 K HN 0.239 nan 8.250 nan 0.000 0.441 210 K N 1.359 121.811 120.400 0.086 0.000 2.097 210 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 210 K C 1.864 178.538 176.600 0.123 0.000 1.049 210 K CA 0.976 57.315 56.287 0.087 0.000 0.933 210 K CB -0.091 32.471 32.500 0.104 0.000 0.717 210 K HN 0.041 nan 8.250 nan 0.000 0.442 211 L N 0.505 121.818 121.223 0.149 0.000 2.093 211 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 211 L C 1.640 178.559 176.870 0.082 0.000 1.085 211 L CA 1.155 56.082 54.840 0.144 0.000 0.755 211 L CB -0.388 41.769 42.059 0.163 0.000 0.904 211 L HN 0.260 nan 8.230 nan 0.000 0.435 212 D N -0.335 120.105 120.400 0.066 0.000 2.123 212 D HA -0.208 4.432 4.640 -0.000 0.000 0.200 212 D C 1.953 178.268 176.300 0.026 0.000 0.976 212 D CA 1.037 55.061 54.000 0.039 0.000 0.831 212 D CB -0.029 40.793 40.800 0.037 0.000 0.974 212 D HN 0.369 nan 8.370 nan 0.000 0.469 213 E N 0.787 121.005 120.200 0.028 0.000 2.058 213 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 213 E C 2.212 178.814 176.600 0.002 0.000 0.997 213 E CA 0.868 57.275 56.400 0.013 0.000 0.801 213 E CB -0.150 29.556 29.700 0.010 0.000 0.746 213 E HN 0.237 nan 8.360 nan 0.000 0.450 214 I N 0.681 121.260 120.570 0.015 0.000 2.454 214 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 214 I C 2.653 178.753 176.117 -0.028 0.000 1.156 214 I CA 0.942 62.236 61.300 -0.011 0.000 1.433 214 I CB -0.257 37.759 38.000 0.027 0.000 1.082 214 I HN 0.239 nan 8.210 nan 0.000 0.432 215 Q N 1.695 121.490 119.800 -0.007 0.000 2.049 215 Q HA -0.170 4.170 4.340 -0.000 0.000 0.198 215 Q C 2.028 178.018 176.000 -0.018 0.000 0.971 215 Q CA 1.779 57.574 55.803 -0.014 0.000 0.833 215 Q CB 0.006 28.743 28.738 -0.001 0.000 0.896 215 Q HN 0.343 nan 8.270 nan 0.000 0.434 216 K N -0.024 120.369 120.400 -0.011 0.000 1.985 216 K HA -0.063 4.257 4.320 -0.000 0.000 0.210 216 K C 2.058 178.647 176.600 -0.018 0.000 1.047 216 K CA 1.624 57.904 56.287 -0.011 0.000 0.932 216 K CB -0.370 32.127 32.500 -0.005 0.000 0.716 216 K HN 0.214 nan 8.250 nan 0.000 0.439 217 I N 1.541 122.097 120.570 -0.024 0.000 2.623 217 I HA -0.279 3.890 4.170 -0.000 0.000 0.261 217 I C 0.329 176.422 176.117 -0.041 0.000 1.204 217 I CA 0.737 62.017 61.300 -0.033 0.000 1.444 217 I CB -0.846 37.123 38.000 -0.050 0.000 1.094 217 I HN 0.442 nan 8.210 nan 0.000 0.451 218 N N 1.301 119.976 118.700 -0.042 0.000 2.725 218 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 218 N C -0.124 175.350 175.510 -0.060 0.000 1.031 218 N CA -0.322 52.703 53.050 -0.042 0.000 0.720 218 N CB -0.648 37.824 38.487 -0.026 0.000 0.930 218 N HN 0.286 nan 8.380 nan 0.000 0.543 219 L N 0.990 122.148 121.223 -0.108 0.000 2.453 219 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 219 L C 1.010 177.817 176.870 -0.104 0.000 1.182 219 L CA -0.045 54.686 54.840 -0.183 0.000 0.858 219 L CB 0.650 42.486 42.059 -0.373 0.000 1.120 219 L HN 0.282 nan 8.230 nan 0.000 0.474 220 A N 6.845 129.659 122.820 -0.010 0.000 2.343 220 A HA 0.517 4.837 4.320 -0.000 0.000 0.305 220 A C -0.238 177.397 177.584 0.084 0.000 1.308 220 A CA -0.360 51.700 52.037 0.038 0.000 0.949 220 A CB -0.350 18.692 19.000 0.069 0.000 1.148 220 A HN 0.639 nan 8.150 nan 0.000 0.545 221 I N 2.949 123.520 120.570 0.003 0.000 2.328 221 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 221 I C 0.831 176.931 176.117 -0.028 0.000 1.012 221 I CA -0.138 61.163 61.300 0.001 0.000 1.195 221 I CB 1.633 39.576 38.000 -0.095 0.000 1.350 221 I HN 0.749 nan 8.210 nan 0.000 0.464 222 K N 2.424 122.819 120.400 -0.008 0.000 2.354 222 K HA 0.150 4.470 4.320 -0.000 0.000 0.194 222 K C 0.395 176.978 176.600 -0.029 0.000 1.045 222 K CA 0.461 56.732 56.287 -0.027 0.000 1.026 222 K CB 0.696 33.180 32.500 -0.027 0.000 0.866 222 K HN 0.614 nan 8.250 nan 0.000 0.530 223 T N -0.093 114.444 114.554 -0.028 0.000 3.012 223 T HA 0.454 4.804 4.350 -0.000 0.000 0.330 223 T C -1.842 172.836 174.700 -0.037 0.000 1.321 223 T CA -0.703 61.390 62.100 -0.011 0.000 1.067 223 T CB 0.894 69.761 68.868 -0.003 0.000 1.235 223 T HN -0.052 nan 8.240 nan 0.000 0.479 224 I N 3.484 124.053 120.570 -0.001 0.000 2.418 224 I HA 0.657 4.827 4.170 -0.000 0.000 0.287 224 I C 0.024 176.158 176.117 0.029 0.000 1.008 224 I CA -1.121 60.156 61.300 -0.039 0.000 1.104 224 I CB 1.835 39.746 38.000 -0.148 0.000 1.264 224 I HN 0.796 nan 8.210 nan 0.000 0.438 225 A N 8.418 131.180 122.820 -0.095 0.000 2.399 225 A HA 0.742 5.062 4.320 -0.000 0.000 0.327 225 A C -2.674 174.892 177.584 -0.030 0.000 1.367 225 A CA -1.506 50.444 52.037 -0.146 0.000 0.842 225 A CB 0.161 18.794 19.000 -0.610 0.000 1.142 225 A HN 0.317 nan 8.150 nan 0.000 0.495 226 P HA 0.197 nan 4.420 nan 0.000 0.279 226 P C 1.016 178.393 177.300 0.128 0.000 1.282 226 P CA -0.223 62.930 63.100 0.088 0.000 0.788 226 P CB 0.743 32.492 31.700 0.081 0.000 1.139 227 S N -2.593 113.100 115.700 -0.011 0.000 2.558 227 S HA 0.068 4.538 4.470 -0.000 0.000 0.217 227 S C 0.321 174.742 174.600 -0.298 0.000 0.975 227 S CA 0.406 58.519 58.200 -0.144 0.000 0.912 227 S CB -0.672 62.226 63.200 -0.502 0.000 0.776 227 S HN 0.398 nan 8.310 nan 0.000 0.526 228 H N 0.409 119.486 119.070 0.011 0.000 2.759 228 H HA 0.570 5.126 4.556 -0.000 0.000 0.354 228 H C 0.854 176.022 175.328 -0.266 0.000 1.074 228 H CA 0.055 56.013 56.048 -0.150 0.000 1.226 228 H CB 1.304 30.898 29.762 -0.279 0.000 1.648 228 H HN 0.405 nan 8.280 nan 0.000 0.529 229 G N 1.980 110.670 108.800 -0.183 0.000 2.527 229 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.227 229 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.227 229 G C -0.499 174.181 174.900 -0.367 0.000 1.291 229 G CA -0.388 44.538 45.100 -0.290 0.000 0.904 229 G HN 0.496 nan 8.290 nan 0.000 0.577 230 I N 0.954 121.246 120.570 -0.462 0.000 2.720 230 I HA 0.472 4.642 4.170 -0.000 0.000 0.287 230 I C 0.948 176.657 176.117 -0.681 0.000 1.090 230 I CA -0.406 60.533 61.300 -0.601 0.000 1.384 230 I CB 0.955 38.560 38.000 -0.658 0.000 1.420 230 I HN 0.448 nan 8.210 nan 0.000 0.575 231 I N 5.651 125.855 120.570 -0.610 0.000 2.315 231 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 231 I C -0.955 174.960 176.117 -0.337 0.000 1.006 231 I CA -0.454 60.603 61.300 -0.405 0.000 1.265 231 I CB 0.540 38.353 38.000 -0.312 0.000 1.387 231 I HN 0.525 nan 8.210 nan 0.000 0.475 232 W N 7.045 128.313 121.300 -0.054 0.000 2.510 232 W HA 0.250 4.910 4.660 0.000 0.000 0.388 232 W C 1.540 178.047 176.519 -0.021 0.000 1.092 232 W CA -0.496 56.817 57.345 -0.053 0.000 1.562 232 W CB 0.010 29.388 29.460 -0.137 0.000 1.603 232 W HN 0.514 nan 8.180 nan 0.000 0.396 233 R N 1.481 122.093 120.500 0.186 0.000 2.250 233 R HA 0.060 4.400 4.340 -0.000 0.000 0.194 233 R C 1.332 177.654 176.300 0.037 0.000 0.927 233 R CA 0.608 56.772 56.100 0.107 0.000 1.052 233 R CB 0.225 30.581 30.300 0.095 0.000 1.055 233 R HN 0.166 nan 8.270 nan 0.000 0.537 234 K N 0.516 120.950 120.400 0.056 0.000 2.242 234 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 234 K C -0.375 176.248 176.600 0.037 0.000 1.050 234 K CA 0.877 57.178 56.287 0.022 0.000 0.981 234 K CB 0.471 32.978 32.500 0.012 0.000 0.795 234 K HN 0.050 nan 8.250 nan 0.000 0.477 235 D N -0.996 119.459 120.400 0.092 0.000 2.823 235 D HA 0.201 4.841 4.640 -0.000 0.000 0.255 235 D C -2.377 173.927 176.300 0.007 0.000 1.257 235 D CA -1.582 52.445 54.000 0.045 0.000 0.803 235 D CB 0.960 41.787 40.800 0.046 0.000 1.384 235 D HN -0.174 nan 8.370 nan 0.000 0.541 236 P HA 0.008 nan 4.420 nan 0.000 0.220 236 P C 1.501 178.593 177.300 -0.346 0.000 1.148 236 P CA 0.896 63.860 63.100 -0.227 0.000 0.803 236 P CB 0.373 31.958 31.700 -0.191 0.000 0.782 237 G N 0.335 109.002 108.800 -0.221 0.000 2.440 237 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 237 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 237 G C 1.620 176.373 174.900 -0.246 0.000 1.154 237 G CA 0.608 45.581 45.100 -0.211 0.000 0.767 237 G HN 0.230 nan 8.290 nan 0.000 0.552 238 R N -0.511 119.849 120.500 -0.234 0.000 2.080 238 R HA -0.042 4.298 4.340 -0.000 0.000 0.236 238 R C 2.426 178.506 176.300 -0.368 0.000 1.137 238 R CA 1.219 57.173 56.100 -0.244 0.000 0.943 238 R CB -0.485 29.717 30.300 -0.163 0.000 0.846 238 R HN 0.260 nan 8.270 nan 0.000 0.431 239 I N 1.141 121.356 120.570 -0.592 0.000 2.394 239 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 239 I C 2.066 177.933 176.117 -0.418 0.000 1.136 239 I CA 1.300 62.182 61.300 -0.697 0.000 1.425 239 I CB -0.462 36.605 38.000 -1.554 0.000 1.079 239 I HN 0.195 nan 8.210 nan 0.000 0.425 240 I N 0.142 120.435 120.570 -0.461 0.000 2.286 240 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 240 I C 2.241 178.284 176.117 -0.123 0.000 1.104 240 I CA 0.989 62.134 61.300 -0.259 0.000 1.397 240 I CB -0.369 37.445 38.000 -0.311 0.000 1.072 240 I HN 0.199 nan 8.210 nan 0.000 0.417 241 E N 1.203 121.284 120.200 -0.199 0.000 2.110 241 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 241 E C 2.345 178.773 176.600 -0.286 0.000 0.988 241 E CA 1.284 57.570 56.400 -0.190 0.000 0.804 241 E CB -0.177 29.409 29.700 -0.189 0.000 0.745 241 E HN 0.507 nan 8.360 nan 0.000 0.458 242 A N 0.726 123.296 122.820 -0.417 0.000 1.877 242 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 242 A C 1.877 178.916 177.584 -0.907 0.000 1.186 242 A CA 1.300 52.800 52.037 -0.895 0.000 0.620 242 A CB -0.804 17.574 19.000 -1.037 0.000 0.822 242 A HN 0.244 nan 8.150 nan 0.000 0.443 243 Y N 0.018 120.052 120.300 -0.443 0.000 2.224 243 Y HA -0.114 4.436 4.550 -0.000 0.000 0.289 243 Y C 2.915 178.777 175.900 -0.063 0.000 1.146 243 Y CA 0.636 58.696 58.100 -0.066 0.000 1.182 243 Y CB -0.687 37.920 38.460 0.244 0.000 0.983 243 Y HN 0.343 nan 8.280 nan 0.000 0.524 244 A N -0.028 122.822 122.820 0.051 0.000 1.877 244 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 244 A C 2.373 179.927 177.584 -0.051 0.000 1.186 244 A CA 1.882 53.933 52.037 0.024 0.000 0.620 244 A CB -0.713 18.282 19.000 -0.008 0.000 0.822 244 A HN 0.419 nan 8.150 nan 0.000 0.443 245 R N -1.513 118.874 120.500 -0.188 0.000 2.081 245 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 245 R C 1.968 178.208 176.300 -0.100 0.000 1.131 245 R CA 1.749 57.735 56.100 -0.190 0.000 0.960 245 R CB -0.294 29.814 30.300 -0.320 0.000 0.856 245 R HN 0.692 nan 8.270 nan 0.000 0.436 246 W N 0.146 121.310 121.300 -0.226 0.000 2.388 246 W HA 0.027 4.687 4.660 0.000 0.000 0.294 246 W C 2.277 178.672 176.519 -0.207 0.000 1.212 246 W CA 0.817 57.940 57.345 -0.370 0.000 1.271 246 W CB -0.922 27.968 29.460 -0.949 0.000 1.126 246 W HN 0.285 nan 8.180 nan 0.000 0.535 247 A N -0.068 122.820 122.820 0.114 0.000 1.930 247 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 247 A C 1.958 179.628 177.584 0.143 0.000 1.175 247 A CA 1.684 53.853 52.037 0.220 0.000 0.627 247 A CB -0.781 18.372 19.000 0.255 0.000 0.815 247 A HN 0.329 nan 8.150 nan 0.000 0.443 248 E N -1.119 119.136 120.200 0.092 0.000 2.058 248 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 248 E C 1.324 177.965 176.600 0.069 0.000 0.997 248 E CA 1.040 57.479 56.400 0.065 0.000 0.801 248 E CB -0.258 29.462 29.700 0.034 0.000 0.746 248 E HN 0.771 nan 8.360 nan 0.000 0.450 249 G N 0.867 109.714 108.800 0.078 0.000 2.136 249 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.242 249 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.242 249 G C 0.574 175.508 174.900 0.056 0.000 0.989 249 G CA 0.749 45.895 45.100 0.076 0.000 0.682 249 G HN 0.442 nan 8.290 nan 0.000 0.522 250 Q N -0.187 119.641 119.800 0.047 0.000 2.096 250 Q HA 0.265 4.605 4.340 -0.000 0.000 0.204 250 Q C 1.840 177.863 176.000 0.039 0.000 0.982 250 Q CA 2.340 58.163 55.803 0.034 0.000 0.850 250 Q CB -0.211 28.540 28.738 0.022 0.000 0.901 250 Q HN 2.154 nan 8.270 nan 0.000 0.422 251 G N 0.488 109.320 108.800 0.053 0.000 2.698 251 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.225 251 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.225 251 G C -1.089 173.840 174.900 0.048 0.000 1.345 251 G CA -0.050 45.084 45.100 0.056 0.000 0.871 251 G HN 0.422 nan 8.290 nan 0.000 0.540 252 K N -0.759 119.668 120.400 0.045 0.000 2.482 252 K HA 0.725 5.045 4.320 -0.000 0.000 0.257 252 K C 0.352 176.968 176.600 0.028 0.000 0.969 252 K CA -0.258 56.052 56.287 0.037 0.000 0.842 252 K CB 1.727 34.257 32.500 0.048 0.000 1.359 252 K HN 1.683 nan 8.250 nan 0.000 0.441 253 A N 3.572 126.404 122.820 0.019 0.000 3.046 253 A HA 0.076 4.396 4.320 -0.000 0.000 0.259 253 A C -0.191 177.400 177.584 0.012 0.000 1.843 253 A CA 0.413 52.457 52.037 0.011 0.000 1.451 253 A CB -0.606 18.397 19.000 0.004 0.000 1.025 253 A HN 0.504 nan 8.150 nan 0.000 0.625 254 K N 0.491 120.903 120.400 0.021 0.000 2.375 254 K HA 0.744 5.064 4.320 -0.000 0.000 0.249 254 K C -1.200 175.417 176.600 0.028 0.000 0.942 254 K CA -0.491 55.811 56.287 0.025 0.000 0.806 254 K CB 2.066 34.589 32.500 0.039 0.000 1.227 254 K HN 0.403 nan 8.250 nan 0.000 0.430 255 A N 2.556 125.394 122.820 0.029 0.000 2.393 255 A HA 0.579 4.899 4.320 -0.000 0.000 0.306 255 A C -1.404 176.221 177.584 0.068 0.000 1.050 255 A CA -0.670 51.390 52.037 0.038 0.000 0.724 255 A CB 1.664 20.672 19.000 0.013 0.000 1.248 255 A HN 0.352 nan 8.150 nan 0.000 0.424 256 V N 3.276 123.253 119.914 0.105 0.000 2.459 256 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 256 V C -0.431 175.781 176.094 0.197 0.000 1.029 256 V CA -0.203 62.205 62.300 0.180 0.000 0.874 256 V CB 1.387 33.338 31.823 0.213 0.000 0.985 256 V HN 0.719 nan 8.190 nan 0.000 0.438 257 I N 4.417 125.133 120.570 0.243 0.000 2.382 257 I HA 0.690 4.860 4.170 -0.000 0.000 0.285 257 I C 0.183 176.547 176.117 0.411 0.000 1.007 257 I CA -0.417 61.057 61.300 0.290 0.000 1.142 257 I CB 1.670 39.801 38.000 0.219 0.000 1.289 257 I HN 0.666 nan 8.210 nan 0.000 0.453 258 A N 7.044 130.084 122.820 0.366 0.000 2.330 258 A HA 0.908 5.228 4.320 -0.000 0.000 0.327 258 A C -1.045 176.721 177.584 0.304 0.000 1.155 258 A CA -0.306 51.916 52.037 0.309 0.000 0.803 258 A CB 1.056 20.138 19.000 0.137 0.000 1.208 258 A HN 0.780 nan 8.150 nan 0.000 0.477 259 Y N -0.586 119.763 120.300 0.083 0.000 2.925 259 Y HA 0.783 5.333 4.550 -0.000 0.000 0.349 259 Y C -1.661 174.243 175.900 0.006 0.000 1.342 259 Y CA -1.026 57.067 58.100 -0.012 0.000 1.093 259 Y CB 0.768 39.251 38.460 0.038 0.000 1.571 259 Y HN 0.575 nan 8.280 nan 0.000 0.438 260 D N -0.521 119.784 120.400 -0.159 0.000 2.694 260 D HA 0.527 5.167 4.640 -0.000 0.000 0.260 260 D C -1.591 174.775 176.300 0.111 0.000 1.250 260 D CA 0.243 54.116 54.000 -0.213 0.000 0.763 260 D CB 2.633 43.315 40.800 -0.197 0.000 1.311 260 D HN 0.996 nan 8.370 nan 0.000 0.420 261 T N -2.061 112.540 114.554 0.078 0.000 2.812 261 T HA 0.557 4.907 4.350 -0.000 0.000 0.294 261 T C 0.609 175.271 174.700 -0.062 0.000 1.159 261 T CA -0.592 61.555 62.100 0.079 0.000 1.008 261 T CB 1.691 70.665 68.868 0.177 0.000 1.289 261 T HN 0.336 nan 8.240 nan 0.000 0.514 262 M N -1.432 118.085 119.600 -0.137 0.000 2.740 262 M HA 0.342 4.822 4.480 -0.000 0.000 0.253 262 M C 0.480 176.364 176.300 -0.693 0.000 1.341 262 M CA 0.387 55.407 55.300 -0.466 0.000 1.176 262 M CB 0.672 32.964 32.600 -0.512 0.000 1.310 262 M HN 0.688 nan 8.290 nan 0.000 0.531 263 W N 0.200 121.551 121.300 0.085 0.000 2.499 263 W HA 0.481 5.141 4.660 -0.000 0.000 0.362 263 W C 0.344 176.912 176.519 0.081 0.000 0.945 263 W CA -0.348 57.045 57.345 0.080 0.000 1.721 263 W CB 0.728 30.241 29.460 0.089 0.000 1.156 263 W HN 0.028 nan 8.180 nan 0.000 0.547 264 L N -1.368 120.000 121.223 0.241 0.000 4.383 264 L HA -0.397 3.943 4.340 -0.000 0.000 0.402 264 L C 1.681 178.652 176.870 0.169 0.000 0.803 264 L CA 0.881 55.837 54.840 0.194 0.000 2.175 264 L CB -1.791 40.371 42.059 0.172 0.000 1.434 264 L HN -0.109 nan 8.230 nan 0.000 0.591 265 S N -0.533 115.280 115.700 0.188 0.000 2.356 265 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 265 S C 1.686 176.368 174.600 0.137 0.000 1.032 265 S CA 2.107 60.395 58.200 0.147 0.000 1.005 265 S CB -0.180 63.111 63.200 0.152 0.000 0.867 265 S HN 0.559 nan 8.310 nan 0.000 0.449 266 T N 1.604 116.258 114.554 0.168 0.000 2.881 266 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 266 T C 1.765 176.557 174.700 0.153 0.000 1.068 266 T CA 1.297 63.527 62.100 0.217 0.000 1.131 266 T CB -0.194 68.794 68.868 0.199 0.000 0.871 266 T HN 0.560 nan 8.240 nan 0.000 0.479 267 E N 1.014 121.263 120.200 0.081 0.000 2.072 267 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 267 E C 2.037 178.597 176.600 -0.068 0.000 0.982 267 E CA 0.898 57.234 56.400 -0.107 0.000 0.803 267 E CB 0.064 29.849 29.700 0.141 0.000 0.755 267 E HN 0.373 nan 8.360 nan 0.000 0.453 268 K N -0.170 120.243 120.400 0.023 0.000 2.148 268 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 268 K C 2.139 178.749 176.600 0.017 0.000 1.050 268 K CA 1.327 57.635 56.287 0.035 0.000 0.942 268 K CB -0.028 32.498 32.500 0.042 0.000 0.724 268 K HN 0.245 nan 8.250 nan 0.000 0.446 269 M N 0.032 119.624 119.600 -0.013 0.000 2.156 269 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 269 M C 2.399 178.495 176.300 -0.339 0.000 1.067 269 M CA 1.268 56.499 55.300 -0.115 0.000 1.131 269 M CB -0.223 32.365 32.600 -0.020 0.000 1.368 269 M HN 0.195 nan 8.290 nan 0.000 0.416 270 A N -0.624 122.001 122.820 -0.324 0.000 1.933 270 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 270 A C 1.791 179.215 177.584 -0.266 0.000 1.175 270 A CA 2.099 53.872 52.037 -0.439 0.000 0.628 270 A CB -1.031 17.654 19.000 -0.525 0.000 0.814 270 A HN 0.538 nan 8.150 nan 0.000 0.444 271 H N -0.129 118.811 119.070 -0.217 0.000 2.321 271 H HA 0.057 4.613 4.556 0.000 0.000 0.300 271 H C 2.241 177.516 175.328 -0.088 0.000 1.087 271 H CA 1.901 57.878 56.048 -0.119 0.000 1.319 271 H CB -0.271 29.447 29.762 -0.073 0.000 1.379 271 H HN 0.391 nan 8.280 nan 0.000 0.501 272 A N 0.555 123.325 122.820 -0.084 0.000 1.883 272 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 272 A C 2.553 180.070 177.584 -0.111 0.000 1.186 272 A CA 1.685 53.689 52.037 -0.055 0.000 0.624 272 A CB -1.039 17.954 19.000 -0.011 0.000 0.822 272 A HN 0.474 nan 8.150 nan 0.000 0.444 273 L N -1.257 119.832 121.223 -0.223 0.000 2.079 273 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 273 L C 2.841 179.580 176.870 -0.219 0.000 1.081 273 L CA 1.913 56.599 54.840 -0.257 0.000 0.752 273 L CB -0.390 41.426 42.059 -0.405 0.000 0.896 273 L HN 0.631 nan 8.230 nan 0.000 0.433 274 M N -0.314 119.147 119.600 -0.230 0.000 2.086 274 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 274 M C 1.701 177.891 176.300 -0.184 0.000 1.067 274 M CA 1.885 57.064 55.300 -0.201 0.000 1.116 274 M CB -0.161 32.304 32.600 -0.224 0.000 1.348 274 M HN 0.155 nan 8.290 nan 0.000 0.407 275 D N 0.222 120.503 120.400 -0.199 0.000 2.149 275 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 275 D C 1.939 178.244 176.300 0.008 0.000 0.990 275 D CA 1.681 55.651 54.000 -0.049 0.000 0.839 275 D CB -0.633 40.190 40.800 0.038 0.000 0.948 275 D HN 0.627 nan 8.370 nan 0.000 0.460 276 G N 0.631 109.321 108.800 -0.184 0.000 2.402 276 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 276 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 276 G C 1.825 176.521 174.900 -0.338 0.000 1.162 276 G CA 0.178 44.893 45.100 -0.641 0.000 0.777 276 G HN 0.241 nan 8.290 nan 0.000 0.539 277 L N 0.172 121.266 121.223 -0.214 0.000 2.046 277 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 277 L C 2.977 179.787 176.870 -0.100 0.000 1.077 277 L CA 0.455 55.210 54.840 -0.142 0.000 0.747 277 L CB -0.309 41.685 42.059 -0.109 0.000 0.896 277 L HN 0.094 nan 8.230 nan 0.000 0.432 278 V N -0.253 119.611 119.914 -0.084 0.000 2.427 278 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 278 V C 2.658 178.733 176.094 -0.031 0.000 1.051 278 V CA 1.621 63.892 62.300 -0.048 0.000 1.048 278 V CB -0.690 31.110 31.823 -0.038 0.000 0.666 278 V HN 0.468 nan 8.190 nan 0.000 0.456 279 A N 0.522 123.325 122.820 -0.028 0.000 1.969 279 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 279 A C 2.190 179.754 177.584 -0.033 0.000 1.169 279 A CA 1.609 53.649 52.037 0.005 0.000 0.635 279 A CB -0.851 18.195 19.000 0.077 0.000 0.810 279 A HN 0.556 nan 8.150 nan 0.000 0.445 280 G N -1.579 107.173 108.800 -0.080 0.000 3.124 280 G HA2 0.375 4.335 3.960 -0.000 0.000 0.212 280 G HA3 0.375 4.335 3.960 -0.000 0.000 0.212 280 G C 1.038 175.911 174.900 -0.044 0.000 1.181 280 G CA 0.478 45.535 45.100 -0.072 0.000 0.803 280 G HN 1.610 nan 8.290 nan 0.000 0.529 281 G N -1.528 107.252 108.800 -0.032 0.000 2.182 281 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 281 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 281 G C 0.179 175.067 174.900 -0.020 0.000 1.042 281 G CA 0.118 45.206 45.100 -0.020 0.000 0.775 281 G HN 0.724 nan 8.290 nan 0.000 0.501 282 C N -0.036 119.247 119.300 -0.027 0.000 2.411 282 C HA 0.738 5.198 4.460 -0.000 0.000 0.330 282 C C 0.669 175.648 174.990 -0.018 0.000 1.224 282 C CA -0.683 58.322 59.018 -0.023 0.000 1.770 282 C CB 1.369 29.090 27.740 -0.033 0.000 2.297 282 C HN 0.666 nan 8.230 nan 0.000 0.507 283 E N 2.766 122.962 120.200 -0.007 0.000 2.313 283 E HA 0.561 4.911 4.350 -0.000 0.000 0.276 283 E C -1.245 175.351 176.600 -0.007 0.000 1.031 283 E CA -0.204 56.194 56.400 -0.004 0.000 0.857 283 E CB 0.902 30.606 29.700 0.008 0.000 1.040 283 E HN 0.546 nan 8.360 nan 0.000 0.408 284 V N 4.571 124.475 119.914 -0.017 0.000 2.735 284 V HA 0.406 4.526 4.120 -0.000 0.000 0.310 284 V C -0.602 175.467 176.094 -0.041 0.000 1.061 284 V CA -1.002 61.285 62.300 -0.021 0.000 0.913 284 V CB 2.020 33.819 31.823 -0.040 0.000 1.005 284 V HN 0.624 nan 8.190 nan 0.000 0.428 285 K N 4.205 124.581 120.400 -0.040 0.000 2.413 285 K HA 0.577 4.897 4.320 -0.000 0.000 0.257 285 K C -1.218 175.251 176.600 -0.218 0.000 0.946 285 K CA -0.374 55.813 56.287 -0.167 0.000 0.823 285 K CB 2.431 34.896 32.500 -0.059 0.000 1.109 285 K HN 0.603 nan 8.250 nan 0.000 0.427 286 L N 3.903 124.928 121.223 -0.331 0.000 2.287 286 L HA 0.517 4.857 4.340 -0.000 0.000 0.287 286 L C -1.368 175.324 176.870 -0.298 0.000 1.022 286 L CA -0.751 54.007 54.840 -0.137 0.000 0.814 286 L CB 0.467 42.531 42.059 0.009 0.000 1.217 286 L HN 0.398 nan 8.230 nan 0.000 0.420 287 F N 4.261 124.310 119.950 0.165 0.000 2.460 287 F HA 0.377 4.904 4.527 -0.000 0.000 0.341 287 F C 0.063 175.824 175.800 -0.064 0.000 1.130 287 F CA -0.729 57.308 58.000 0.063 0.000 0.962 287 F CB 1.561 40.577 39.000 0.025 0.000 1.171 287 F HN 0.308 nan 8.300 nan 0.000 0.436 288 K N 4.560 124.959 120.400 -0.002 0.000 2.273 288 K HA 0.315 4.635 4.320 -0.000 0.000 0.287 288 K C 0.794 177.294 176.600 -0.168 0.000 1.089 288 K CA -0.203 55.851 56.287 -0.388 0.000 0.909 288 K CB 0.551 32.892 32.500 -0.264 0.000 1.123 288 K HN 0.816 nan 8.250 nan 0.000 0.473 289 L N 2.585 123.685 121.223 -0.205 0.000 2.081 289 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 289 L C 2.139 178.954 176.870 -0.090 0.000 1.080 289 L CA 1.692 56.463 54.840 -0.114 0.000 0.754 289 L CB -0.427 41.557 42.059 -0.124 0.000 0.893 289 L HN 0.732 nan 8.230 nan 0.000 0.433 290 S N -2.025 113.609 115.700 -0.109 0.000 2.603 290 S HA -0.016 4.454 4.470 -0.000 0.000 0.229 290 S C 1.194 175.767 174.600 -0.045 0.000 0.972 290 S CA 0.349 58.503 58.200 -0.075 0.000 0.935 290 S CB 0.322 63.471 63.200 -0.085 0.000 0.769 290 S HN 0.202 nan 8.310 nan 0.000 0.536 291 V N 0.577 120.471 119.914 -0.033 0.000 3.372 291 V HA 0.361 4.481 4.120 -0.000 0.000 0.304 291 V C -0.072 176.042 176.094 0.035 0.000 1.530 291 V CA -0.017 62.282 62.300 -0.002 0.000 1.080 291 V CB 0.656 32.474 31.823 -0.008 0.000 0.929 291 V HN 0.443 nan 8.190 nan 0.000 0.455 292 S N 0.120 115.843 115.700 0.039 0.000 2.638 292 S HA 0.522 4.992 4.470 -0.000 0.000 0.302 292 S C -1.043 173.567 174.600 0.017 0.000 1.096 292 S CA -0.507 57.741 58.200 0.081 0.000 0.953 292 S CB 2.312 65.625 63.200 0.190 0.000 1.107 292 S HN 0.355 nan 8.310 nan 0.000 0.503 293 D N 0.526 120.936 120.400 0.016 0.000 2.313 293 D HA 0.218 4.858 4.640 -0.000 0.000 0.239 293 D C 1.147 177.370 176.300 -0.128 0.000 1.142 293 D CA -0.440 53.558 54.000 -0.003 0.000 0.847 293 D CB 0.620 41.480 40.800 0.100 0.000 1.082 293 D HN 0.448 nan 8.370 nan 0.000 0.480 294 R N 3.486 123.909 120.500 -0.129 0.000 2.119 294 R HA -0.217 4.123 4.340 -0.000 0.000 0.246 294 R C 1.055 177.214 176.300 -0.234 0.000 1.146 294 R CA 1.501 57.490 56.100 -0.184 0.000 0.962 294 R CB -0.007 30.215 30.300 -0.129 0.000 0.863 294 R HN 0.557 nan 8.270 nan 0.000 0.442 295 N N 0.487 119.041 118.700 -0.242 0.000 2.244 295 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 295 N C 1.043 176.374 175.510 -0.298 0.000 1.016 295 N CA 1.192 54.036 53.050 -0.343 0.000 0.866 295 N CB -0.216 37.939 38.487 -0.554 0.000 0.980 295 N HN 0.315 nan 8.380 nan 0.000 0.430 296 D N 0.563 120.826 120.400 -0.229 0.000 2.183 296 D HA -0.021 4.619 4.640 -0.000 0.000 0.203 296 D C 2.072 178.191 176.300 -0.302 0.000 0.969 296 D CA 0.344 54.248 54.000 -0.160 0.000 0.842 296 D CB 0.136 40.925 40.800 -0.017 0.000 0.957 296 D HN 0.006 nan 8.370 nan 0.000 0.484 297 V N 1.625 121.209 119.914 -0.549 0.000 2.307 297 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 297 V C 2.485 178.349 176.094 -0.384 0.000 1.045 297 V CA 0.852 62.641 62.300 -0.850 0.000 1.024 297 V CB -0.137 31.176 31.823 -0.850 0.000 0.651 297 V HN 0.168 nan 8.190 nan 0.000 0.449 298 I N 0.448 120.850 120.570 -0.280 0.000 2.208 298 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 298 I C 2.467 178.492 176.117 -0.154 0.000 1.097 298 I CA 1.860 63.047 61.300 -0.187 0.000 1.363 298 I CB -1.153 36.739 38.000 -0.180 0.000 1.051 298 I HN 0.420 nan 8.210 nan 0.000 0.413 299 K N 0.859 121.161 120.400 -0.163 0.000 2.103 299 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 299 K C 1.849 178.400 176.600 -0.083 0.000 1.048 299 K CA 1.397 57.606 56.287 -0.129 0.000 0.930 299 K CB 0.107 32.547 32.500 -0.100 0.000 0.716 299 K HN 0.179 nan 8.250 nan 0.000 0.444 300 E N 0.717 120.898 120.200 -0.032 0.000 2.152 300 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 300 E C 1.976 178.596 176.600 0.034 0.000 0.983 300 E CA 0.779 57.213 56.400 0.057 0.000 0.818 300 E CB -0.052 29.779 29.700 0.219 0.000 0.758 300 E HN 0.472 nan 8.360 nan 0.000 0.467 301 I N 0.802 121.367 120.570 -0.009 0.000 2.493 301 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 301 I C 2.330 178.436 176.117 -0.018 0.000 1.160 301 I CA 0.220 61.517 61.300 -0.004 0.000 1.445 301 I CB -0.159 37.824 38.000 -0.029 0.000 1.086 301 I HN 0.088 nan 8.210 nan 0.000 0.433 302 L N 1.066 122.254 121.223 -0.059 0.000 2.013 302 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 302 L C 1.696 178.550 176.870 -0.026 0.000 1.073 302 L CA 2.155 56.943 54.840 -0.087 0.000 0.753 302 L CB -0.595 41.315 42.059 -0.248 0.000 0.890 302 L HN 0.140 nan 8.230 nan 0.000 0.432 303 D N -0.382 120.019 120.400 0.000 0.000 2.305 303 D HA 0.198 4.838 4.640 -0.000 0.000 0.206 303 D C 0.841 177.174 176.300 0.055 0.000 0.974 303 D CA 0.793 54.830 54.000 0.061 0.000 0.871 303 D CB -0.075 40.773 40.800 0.081 0.000 0.947 303 D HN 0.458 nan 8.370 nan 0.000 0.516 304 A N 0.177 123.023 122.820 0.043 0.000 2.407 304 A HA 0.265 4.585 4.320 -0.000 0.000 0.248 304 A C 1.114 178.720 177.584 0.037 0.000 1.082 304 A CA -0.077 51.987 52.037 0.044 0.000 0.785 304 A CB 0.513 19.544 19.000 0.052 0.000 1.020 304 A HN 0.066 nan 8.150 nan 0.000 0.489 305 R N 0.339 120.859 120.500 0.032 0.000 2.308 305 R HA 0.326 4.666 4.340 -0.000 0.000 0.202 305 R C 0.239 176.553 176.300 0.024 0.000 0.898 305 R CA 0.803 56.918 56.100 0.026 0.000 1.046 305 R CB 0.492 30.804 30.300 0.021 0.000 1.026 305 R HN 0.756 nan 8.270 nan 0.000 0.512 306 A N 0.599 123.436 122.820 0.028 0.000 2.414 306 A HA 0.616 4.936 4.320 -0.000 0.000 0.306 306 A C -1.082 176.530 177.584 0.047 0.000 1.054 306 A CA -0.507 51.548 52.037 0.030 0.000 0.724 306 A CB 2.006 21.018 19.000 0.020 0.000 1.267 306 A HN -0.033 nan 8.150 nan 0.000 0.418 307 V N 3.872 123.818 119.914 0.052 0.000 2.447 307 V HA 0.347 4.467 4.120 -0.000 0.000 0.292 307 V C -0.859 175.293 176.094 0.095 0.000 1.021 307 V CA -0.442 61.900 62.300 0.071 0.000 0.850 307 V CB 1.263 33.115 31.823 0.049 0.000 1.005 307 V HN 0.738 nan 8.190 nan 0.000 0.426 308 L N 5.747 127.055 121.223 0.142 0.000 2.282 308 L HA 0.670 5.010 4.340 -0.000 0.000 0.288 308 L C -0.353 176.684 176.870 0.277 0.000 1.033 308 L CA -0.448 54.527 54.840 0.225 0.000 0.807 308 L CB 1.720 43.922 42.059 0.239 0.000 1.209 308 L HN 0.343 nan 8.230 nan 0.000 0.423 309 V N 2.068 122.100 119.914 0.196 0.000 2.487 309 V HA 0.817 4.937 4.120 -0.000 0.000 0.298 309 V C 0.410 176.300 176.094 -0.339 0.000 1.028 309 V CA -0.535 61.781 62.300 0.026 0.000 0.860 309 V CB 1.890 33.706 31.823 -0.012 0.000 0.991 309 V HN 0.924 nan 8.190 nan 0.000 0.427 310 G N 1.897 110.291 108.800 -0.677 0.000 2.533 310 G HA2 0.746 4.706 3.960 -0.000 0.000 0.304 310 G HA3 0.746 4.706 3.960 -0.000 0.000 0.304 310 G C -1.000 173.589 174.900 -0.518 0.000 1.263 310 G CA -0.638 43.620 45.100 -1.405 0.000 0.964 310 G HN 0.892 nan 8.290 nan 0.000 0.479 311 S N 0.810 116.276 115.700 -0.389 0.000 2.578 311 S HA 0.646 5.116 4.470 -0.000 0.000 0.285 311 S C -3.064 171.482 174.600 -0.090 0.000 1.126 311 S CA -0.638 57.470 58.200 -0.153 0.000 0.878 311 S CB 2.021 65.143 63.200 -0.130 0.000 1.091 311 S HN 0.335 nan 8.310 nan 0.000 0.450 312 P HA 0.369 nan 4.420 nan 0.000 0.289 312 P C -0.784 176.492 177.300 -0.041 0.000 1.299 312 P CA -0.237 62.858 63.100 -0.008 0.000 0.766 312 P CB 0.457 32.168 31.700 0.019 0.000 1.226 313 T N -1.755 112.763 114.554 -0.060 0.000 2.807 313 T HA 0.750 5.100 4.350 -0.000 0.000 0.279 313 T C -0.663 173.962 174.700 -0.124 0.000 0.993 313 T CA -0.626 61.413 62.100 -0.103 0.000 0.970 313 T CB -0.305 68.478 68.868 -0.142 0.000 0.950 313 T HN 0.138 nan 8.240 nan 0.000 0.441 314 I N 2.107 122.625 120.570 -0.087 0.000 2.498 314 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 314 I C 0.022 176.116 176.117 -0.037 0.000 1.032 314 I CA -1.008 60.261 61.300 -0.051 0.000 1.073 314 I CB 1.575 39.565 38.000 -0.016 0.000 1.251 314 I HN 0.629 nan 8.210 nan 0.000 0.426 315 N N 5.305 124.006 118.700 0.001 0.000 2.707 315 N HA -0.264 4.476 4.740 -0.000 0.000 0.253 315 N C -0.135 175.373 175.510 -0.003 0.000 0.998 315 N CA 1.061 54.132 53.050 0.034 0.000 0.751 315 N CB -1.051 37.460 38.487 0.040 0.000 0.920 315 N HN 0.956 nan 8.380 nan 0.000 0.539 316 N N -2.261 116.409 118.700 -0.050 0.000 2.765 316 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 316 N C -0.316 175.155 175.510 -0.065 0.000 1.063 316 N CA 1.656 54.665 53.050 -0.068 0.000 0.862 316 N CB -0.527 37.947 38.487 -0.021 0.000 1.145 316 N HN 0.641 nan 8.380 nan 0.000 0.581 317 D N 0.063 120.428 120.400 -0.059 0.000 2.553 317 D HA 0.540 5.180 4.640 -0.000 0.000 0.249 317 D C 0.412 176.676 176.300 -0.061 0.000 1.062 317 D CA -0.601 53.367 54.000 -0.052 0.000 1.085 317 D CB 1.955 42.734 40.800 -0.035 0.000 1.350 317 D HN 0.073 nan 8.370 nan 0.000 0.575 318 I N -1.231 119.305 120.570 -0.057 0.000 3.021 318 I HA 0.326 4.496 4.170 -0.000 0.000 0.303 318 I C -0.099 175.985 176.117 -0.056 0.000 1.044 318 I CA -0.793 60.470 61.300 -0.062 0.000 1.266 318 I CB 0.569 38.531 38.000 -0.064 0.000 1.447 318 I HN 0.108 nan 8.210 nan 0.000 0.593 319 L N 4.219 125.405 121.223 -0.060 0.000 2.410 319 L HA 0.284 4.624 4.340 -0.000 0.000 0.273 319 L C -1.697 175.139 176.870 -0.058 0.000 1.144 319 L CA -1.530 53.275 54.840 -0.058 0.000 0.863 319 L CB 0.282 42.302 42.059 -0.065 0.000 1.140 319 L HN 0.466 nan 8.230 nan 0.000 0.463 320 P HA -0.193 nan 4.420 nan 0.000 0.217 320 P C 1.470 178.737 177.300 -0.055 0.000 1.148 320 P CA 1.073 64.144 63.100 -0.048 0.000 0.834 320 P CB 0.120 31.795 31.700 -0.040 0.000 0.783 321 V N -1.478 118.399 119.914 -0.063 0.000 2.759 321 V HA -0.133 3.987 4.120 -0.000 0.000 0.256 321 V C 2.183 178.232 176.094 -0.074 0.000 1.080 321 V CA 1.406 63.664 62.300 -0.069 0.000 1.101 321 V CB -1.115 30.659 31.823 -0.080 0.000 0.698 321 V HN 0.018 nan 8.190 nan 0.000 0.477 322 V N -0.329 119.541 119.914 -0.074 0.000 3.235 322 V HA -0.088 4.032 4.120 -0.000 0.000 0.259 322 V C 2.431 178.486 176.094 -0.065 0.000 1.133 322 V CA 1.441 63.696 62.300 -0.075 0.000 1.128 322 V CB -0.053 31.722 31.823 -0.080 0.000 0.757 322 V HN 0.546 nan 8.190 nan 0.000 0.469 323 S N 0.760 116.425 115.700 -0.059 0.000 2.359 323 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 323 S C -0.085 174.484 174.600 -0.051 0.000 1.035 323 S CA 1.913 60.082 58.200 -0.052 0.000 1.018 323 S CB -1.216 61.957 63.200 -0.046 0.000 0.876 323 S HN 0.497 nan 8.310 nan 0.000 0.448 324 P HA -0.093 nan 4.420 nan 0.000 0.215 324 P C 1.683 178.946 177.300 -0.061 0.000 1.157 324 P CA 0.739 63.806 63.100 -0.055 0.000 0.868 324 P CB -0.102 31.562 31.700 -0.060 0.000 0.788 325 L N -0.941 120.240 121.223 -0.070 0.000 2.083 325 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 325 L C 2.085 178.918 176.870 -0.063 0.000 1.083 325 L CA 1.859 56.653 54.840 -0.077 0.000 0.752 325 L CB -0.943 41.066 42.059 -0.085 0.000 0.899 325 L HN 0.013 nan 8.230 nan 0.000 0.433 326 L N -0.567 120.623 121.223 -0.054 0.000 2.027 326 L HA -0.214 4.126 4.340 -0.000 0.000 0.206 326 L C 2.241 179.085 176.870 -0.042 0.000 1.074 326 L CA 1.279 56.092 54.840 -0.046 0.000 0.745 326 L CB -0.663 41.370 42.059 -0.044 0.000 0.898 326 L HN 0.219 nan 8.230 nan 0.000 0.433 327 D N -0.384 119.991 120.400 -0.042 0.000 2.264 327 D HA -0.181 4.459 4.640 -0.000 0.000 0.208 327 D C 1.544 177.821 176.300 -0.038 0.000 0.966 327 D CA 1.085 55.063 54.000 -0.036 0.000 0.864 327 D CB 0.023 40.803 40.800 -0.033 0.000 0.933 327 D HN 0.300 nan 8.370 nan 0.000 0.499 328 D N -0.119 120.253 120.400 -0.046 0.000 2.213 328 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 328 D C 2.232 178.498 176.300 -0.058 0.000 0.961 328 D CA 0.288 54.258 54.000 -0.051 0.000 0.853 328 D CB 0.136 40.900 40.800 -0.061 0.000 0.967 328 D HN 0.123 nan 8.370 nan 0.000 0.496 329 L N -0.449 120.740 121.223 -0.056 0.000 2.109 329 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 329 L C 2.422 179.263 176.870 -0.049 0.000 1.086 329 L CA 0.367 55.174 54.840 -0.054 0.000 0.760 329 L CB -0.190 41.842 42.059 -0.045 0.000 0.910 329 L HN -0.020 nan 8.230 nan 0.000 0.437 330 V N 0.272 120.161 119.914 -0.042 0.000 2.287 330 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 330 V C 2.574 178.642 176.094 -0.043 0.000 1.053 330 V CA 2.135 64.413 62.300 -0.037 0.000 1.027 330 V CB -1.251 30.554 31.823 -0.030 0.000 0.646 330 V HN 0.573 nan 8.190 nan 0.000 0.447 331 G N -0.745 108.027 108.800 -0.047 0.000 2.421 331 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 331 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 331 G C 1.515 176.360 174.900 -0.092 0.000 1.143 331 G CA 0.415 45.483 45.100 -0.053 0.000 0.784 331 G HN 0.470 nan 8.290 nan 0.000 0.541 332 L N -0.592 120.572 121.223 -0.099 0.000 2.395 332 L HA 0.137 4.477 4.340 -0.000 0.000 0.218 332 L C 0.730 177.514 176.870 -0.143 0.000 1.130 332 L CA -0.223 54.532 54.840 -0.142 0.000 0.826 332 L CB -0.101 41.887 42.059 -0.118 0.000 0.941 332 L HN 0.064 nan 8.230 nan 0.000 0.451 333 R N -0.955 119.487 120.500 -0.097 0.000 3.059 333 R HA -0.136 4.204 4.340 -0.000 0.000 0.251 333 R C -2.300 173.966 176.300 -0.057 0.000 0.886 333 R CA 0.015 56.072 56.100 -0.072 0.000 0.634 333 R CB -2.274 27.980 30.300 -0.076 0.000 1.282 333 R HN 0.198 nan 8.270 nan 0.000 0.487 334 P HA -0.008 nan 4.420 nan 0.000 0.264 334 P C 0.201 177.499 177.300 -0.004 0.000 1.183 334 P CA 0.290 63.377 63.100 -0.022 0.000 0.763 334 P CB 0.591 32.281 31.700 -0.018 0.000 0.807 335 K N 3.796 124.204 120.400 0.014 0.000 2.201 335 K HA 0.179 4.499 4.320 -0.000 0.000 0.278 335 K C 0.093 176.710 176.600 0.028 0.000 1.027 335 K CA -0.438 55.865 56.287 0.026 0.000 0.909 335 K CB 0.017 32.544 32.500 0.045 0.000 1.062 335 K HN 0.398 nan 8.250 nan 0.000 0.465 336 N N 3.137 121.852 118.700 0.024 0.000 2.708 336 N HA -0.153 4.587 4.740 -0.000 0.000 0.255 336 N C -1.781 173.742 175.510 0.021 0.000 1.046 336 N CA 0.928 53.992 53.050 0.023 0.000 0.715 336 N CB -0.376 38.128 38.487 0.028 0.000 0.895 336 N HN 0.539 nan 8.380 nan 0.000 0.545 337 K N 0.147 120.557 120.400 0.017 0.000 2.316 337 K HA 0.582 4.902 4.320 -0.000 0.000 0.251 337 K C -0.368 176.242 176.600 0.016 0.000 0.934 337 K CA -0.843 55.454 56.287 0.018 0.000 0.802 337 K CB 2.167 34.677 32.500 0.016 0.000 1.171 337 K HN 0.020 nan 8.250 nan 0.000 0.426 338 V N 0.974 120.899 119.914 0.017 0.000 2.612 338 V HA 0.730 4.850 4.120 -0.000 0.000 0.301 338 V C 0.578 176.685 176.094 0.023 0.000 1.046 338 V CA -0.458 61.852 62.300 0.016 0.000 0.946 338 V CB 1.731 33.561 31.823 0.011 0.000 1.003 338 V HN 0.968 nan 8.190 nan 0.000 0.459 339 G N 2.488 111.303 108.800 0.026 0.000 2.727 339 G HA2 0.771 4.731 3.960 -0.000 0.000 0.289 339 G HA3 0.771 4.731 3.960 -0.000 0.000 0.289 339 G C -2.052 172.878 174.900 0.049 0.000 1.418 339 G CA -0.624 44.499 45.100 0.040 0.000 0.818 339 G HN 0.743 nan 8.290 nan 0.000 0.486 340 L N -0.682 120.589 121.223 0.080 0.000 2.591 340 L HA 0.822 5.162 4.340 -0.000 0.000 0.257 340 L C -0.658 176.312 176.870 0.167 0.000 0.935 340 L CA -0.394 54.509 54.840 0.105 0.000 0.873 340 L CB 1.790 43.908 42.059 0.098 0.000 1.397 340 L HN 1.264 nan 8.230 nan 0.000 0.414 341 A N 3.239 126.149 122.820 0.149 0.000 2.340 341 A HA 0.966 5.286 4.320 -0.000 0.000 0.331 341 A C -1.172 176.552 177.584 0.233 0.000 1.140 341 A CA -0.253 51.856 52.037 0.121 0.000 0.801 341 A CB 0.932 19.951 19.000 0.032 0.000 1.234 341 A HN 1.151 nan 8.150 nan 0.000 0.469 342 F N -1.070 118.896 119.950 0.027 0.000 2.741 342 F HA 0.882 5.409 4.527 -0.000 0.000 0.313 342 F C -0.086 175.738 175.800 0.040 0.000 1.153 342 F CA -0.273 57.744 58.000 0.028 0.000 0.931 342 F CB 1.064 40.074 39.000 0.016 0.000 1.335 342 F HN 1.517 nan 8.300 nan 0.000 0.460 343 G N -0.006 108.932 108.800 0.230 0.000 2.347 343 G HA2 0.620 4.580 3.960 -0.000 0.000 0.303 343 G HA3 0.620 4.580 3.960 -0.000 0.000 0.303 343 G C -2.034 172.945 174.900 0.131 0.000 1.481 343 G CA -0.285 44.877 45.100 0.104 0.000 0.914 343 G HN 1.475 nan 8.290 nan 0.000 0.638 344 A N -0.508 122.362 122.820 0.084 0.000 2.247 344 A HA 1.094 5.414 4.320 -0.000 0.000 0.313 344 A C -0.460 177.120 177.584 -0.005 0.000 1.109 344 A CA 0.043 52.078 52.037 -0.004 0.000 0.890 344 A CB 1.094 20.100 19.000 0.011 0.000 1.239 344 A HN 2.311 nan 8.150 nan 0.000 0.506 345 Y N -4.693 115.506 120.300 -0.168 0.000 2.702 345 Y HA 0.588 5.138 4.550 -0.000 0.000 0.336 345 Y C 0.389 175.927 175.900 -0.603 0.000 1.203 345 Y CA -0.447 57.446 58.100 -0.345 0.000 1.072 345 Y CB 0.697 38.955 38.460 -0.336 0.000 1.327 345 Y HN 0.739 nan 8.280 nan 0.000 0.456 346 G N -0.597 107.776 108.800 -0.711 0.000 2.709 346 G HA2 0.255 4.215 3.960 -0.000 0.000 0.208 346 G HA3 0.255 4.215 3.960 -0.000 0.000 0.208 346 G C 0.136 174.656 174.900 -0.634 0.000 1.129 346 G CA 0.517 44.783 45.100 -1.390 0.000 0.793 346 G HN 1.013 nan 8.290 nan 0.000 0.524 347 W N -2.569 118.647 121.300 -0.140 0.000 5.536 347 W HA 0.349 5.009 4.660 0.000 0.000 0.165 347 W C 1.804 178.309 176.519 -0.024 0.000 1.879 347 W CA 0.639 57.965 57.345 -0.031 0.000 1.983 347 W CB -0.093 29.361 29.460 -0.011 0.000 0.657 347 W HN -0.035 nan 8.180 nan 0.000 1.106 348 G N 0.667 109.410 108.800 -0.095 0.000 2.719 348 G HA2 0.424 4.384 3.960 -0.000 0.000 0.211 348 G HA3 0.424 4.384 3.960 -0.000 0.000 0.211 348 G C 0.969 175.620 174.900 -0.415 0.000 1.140 348 G CA 0.836 45.855 45.100 -0.136 0.000 0.790 348 G HN 1.002 nan 8.290 nan 0.000 0.529 349 G N -1.127 107.347 108.800 -0.542 0.000 2.693 349 G HA2 0.362 4.322 3.960 -0.000 0.000 0.226 349 G HA3 0.362 4.322 3.960 -0.000 0.000 0.226 349 G C 0.769 175.486 174.900 -0.304 0.000 1.354 349 G CA 0.570 45.354 45.100 -0.527 0.000 0.873 349 G HN 1.714 nan 8.290 nan 0.000 0.562 350 G N -3.293 105.371 108.800 -0.226 0.000 3.382 350 G HA2 0.380 4.340 3.960 -0.000 0.000 0.214 350 G HA3 0.380 4.340 3.960 -0.000 0.000 0.214 350 G C 1.574 176.409 174.900 -0.108 0.000 1.025 350 G CA 1.405 46.417 45.100 -0.146 0.000 0.869 350 G HN 2.280 nan 8.290 nan 0.000 0.458 351 A N 0.398 123.156 122.820 -0.104 0.000 1.930 351 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 351 A C 2.087 179.630 177.584 -0.070 0.000 1.175 351 A CA 2.437 54.426 52.037 -0.080 0.000 0.627 351 A CB -0.349 18.606 19.000 -0.075 0.000 0.815 351 A HN 0.503 nan 8.150 nan 0.000 0.443 352 Q N 0.105 119.865 119.800 -0.066 0.000 2.096 352 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 352 Q C 1.943 177.917 176.000 -0.044 0.000 0.982 352 Q CA 1.824 57.600 55.803 -0.045 0.000 0.850 352 Q CB -0.082 28.636 28.738 -0.032 0.000 0.901 352 Q HN 0.494 nan 8.270 nan 0.000 0.422 353 K N 0.105 120.472 120.400 -0.056 0.000 2.002 353 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 353 K C 2.137 178.713 176.600 -0.040 0.000 1.048 353 K CA 1.505 57.764 56.287 -0.046 0.000 0.930 353 K CB -0.540 31.928 32.500 -0.053 0.000 0.714 353 K HN 0.358 nan 8.250 nan 0.000 0.438 354 I N 1.257 121.799 120.570 -0.046 0.000 2.208 354 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 354 I C 2.455 178.549 176.117 -0.040 0.000 1.097 354 I CA 1.108 62.383 61.300 -0.042 0.000 1.363 354 I CB -0.426 37.546 38.000 -0.047 0.000 1.051 354 I HN 0.042 nan 8.210 nan 0.000 0.413 355 L N 0.430 121.626 121.223 -0.045 0.000 2.012 355 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 355 L C 2.564 179.418 176.870 -0.027 0.000 1.073 355 L CA 1.662 56.476 54.840 -0.043 0.000 0.748 355 L CB -0.570 41.454 42.059 -0.058 0.000 0.891 355 L HN 0.244 nan 8.230 nan 0.000 0.431 356 E N -0.418 119.770 120.200 -0.020 0.000 2.106 356 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 356 E C 2.059 178.652 176.600 -0.012 0.000 0.984 356 E CA 1.139 57.533 56.400 -0.010 0.000 0.806 356 E CB -0.031 29.665 29.700 -0.006 0.000 0.750 356 E HN 0.449 nan 8.360 nan 0.000 0.458 357 E N 1.150 121.339 120.200 -0.018 0.000 2.031 357 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 357 E C 2.084 178.674 176.600 -0.018 0.000 0.994 357 E CA 0.956 57.345 56.400 -0.018 0.000 0.800 357 E CB 0.121 29.808 29.700 -0.021 0.000 0.752 357 E HN 0.070 nan 8.360 nan 0.000 0.447 358 R N 0.230 120.717 120.500 -0.022 0.000 2.092 358 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 358 R C 2.612 178.900 176.300 -0.019 0.000 1.119 358 R CA 0.748 56.834 56.100 -0.023 0.000 0.970 358 R CB -0.534 29.749 30.300 -0.029 0.000 0.864 358 R HN 0.353 nan 8.270 nan 0.000 0.440 359 L N 0.625 121.839 121.223 -0.015 0.000 2.093 359 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 359 L C 2.270 179.136 176.870 -0.006 0.000 1.085 359 L CA 1.425 56.260 54.840 -0.008 0.000 0.755 359 L CB -0.185 41.875 42.059 0.001 0.000 0.904 359 L HN 0.085 nan 8.230 nan 0.000 0.435 360 K N -0.353 120.043 120.400 -0.006 0.000 2.103 360 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 360 K C 2.115 178.710 176.600 -0.007 0.000 1.052 360 K CA 1.093 57.377 56.287 -0.005 0.000 0.945 360 K CB -0.180 32.317 32.500 -0.005 0.000 0.722 360 K HN 0.246 nan 8.250 nan 0.000 0.443 361 A N 0.862 123.676 122.820 -0.011 0.000 2.019 361 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 361 A C 2.071 179.646 177.584 -0.015 0.000 1.164 361 A CA 1.716 53.745 52.037 -0.013 0.000 0.644 361 A CB -0.479 18.511 19.000 -0.016 0.000 0.805 361 A HN 0.301 nan 8.150 nan 0.000 0.449 362 A N -0.385 122.425 122.820 -0.016 0.000 2.278 362 A HA 0.283 4.603 4.320 -0.000 0.000 0.212 362 A C 0.817 178.392 177.584 -0.014 0.000 1.213 362 A CA 0.557 52.582 52.037 -0.020 0.000 0.840 362 A CB -0.561 18.426 19.000 -0.022 0.000 0.866 362 A HN 0.571 nan 8.150 nan 0.000 0.489 363 K N -0.970 119.425 120.400 -0.009 0.000 3.150 363 K HA -0.187 4.133 4.320 -0.000 0.000 0.267 363 K C -0.584 176.016 176.600 -0.000 0.000 1.028 363 K CA 0.848 57.133 56.287 -0.004 0.000 0.753 363 K CB -2.302 30.196 32.500 -0.003 0.000 1.288 363 K HN 0.515 nan 8.250 nan 0.000 0.473 364 I N 1.517 122.087 120.570 0.001 0.000 2.330 364 I HA 0.052 4.222 4.170 -0.000 0.000 0.289 364 I C 0.676 176.798 176.117 0.008 0.000 1.001 364 I CA -0.460 60.843 61.300 0.005 0.000 1.193 364 I CB 1.170 39.174 38.000 0.006 0.000 1.345 364 I HN 0.172 nan 8.210 nan 0.000 0.461 365 E N 7.918 128.124 120.200 0.010 0.000 2.220 365 E HA 0.151 4.501 4.350 -0.000 0.000 0.272 365 E C -0.783 175.825 176.600 0.012 0.000 1.099 365 E CA -0.478 55.928 56.400 0.010 0.000 0.907 365 E CB 0.596 30.302 29.700 0.009 0.000 1.022 365 E HN 0.520 nan 8.360 nan 0.000 0.428 366 L N 5.957 127.187 121.223 0.013 0.000 2.462 366 L HA -0.003 4.337 4.340 -0.000 0.000 0.272 366 L C 1.489 178.367 176.870 0.014 0.000 1.166 366 L CA -0.390 54.461 54.840 0.017 0.000 0.880 366 L CB 0.391 42.460 42.059 0.017 0.000 1.142 366 L HN 0.672 nan 8.230 nan 0.000 0.473 367 I N 3.382 123.961 120.570 0.015 0.000 3.444 367 I HA 0.103 4.273 4.170 -0.000 0.000 0.287 367 I C 0.710 176.832 176.117 0.008 0.000 1.302 367 I CA 0.363 61.667 61.300 0.008 0.000 1.368 367 I CB -0.865 37.136 38.000 0.002 0.000 1.048 367 I HN 0.679 nan 8.210 nan 0.000 0.487 368 A N 0.554 123.383 122.820 0.014 0.000 2.411 368 A HA 0.349 4.669 4.320 -0.000 0.000 0.303 368 A C -0.185 177.411 177.584 0.019 0.000 1.038 368 A CA -0.713 51.333 52.037 0.015 0.000 1.011 368 A CB 0.294 19.303 19.000 0.015 0.000 1.505 368 A HN 0.021 nan 8.150 nan 0.000 0.380 369 E N 2.292 122.500 120.200 0.013 0.000 2.418 369 E HA 0.413 4.763 4.350 -0.000 0.000 0.261 369 E C -2.093 174.516 176.600 0.015 0.000 1.070 369 E CA -0.779 55.628 56.400 0.012 0.000 0.931 369 E CB -0.036 29.668 29.700 0.006 0.000 0.954 369 E HN 0.503 nan 8.360 nan 0.000 0.439 370 P HA -0.122 nan 4.420 nan 0.000 0.014 370 P C -0.254 177.067 177.300 0.034 0.000 0.568 370 P CA 1.075 64.186 63.100 0.019 0.000 1.035 370 P CB -0.904 30.804 31.700 0.013 0.000 1.909 371 G N 2.075 110.904 108.800 0.048 0.000 2.616 371 G HA2 0.479 4.439 3.960 -0.000 0.000 0.268 371 G HA3 0.479 4.439 3.960 -0.000 0.000 0.268 371 G C -2.476 172.479 174.900 0.091 0.000 1.213 371 G CA -1.418 43.726 45.100 0.073 0.000 0.926 371 G HN 0.145 nan 8.290 nan 0.000 0.523 372 P HA 0.139 nan 4.420 nan 0.000 0.260 372 P C -0.198 177.192 177.300 0.149 0.000 1.172 372 P CA 0.646 63.807 63.100 0.103 0.000 0.760 372 P CB 0.792 32.535 31.700 0.071 0.000 0.773 373 T N 2.701 117.335 114.554 0.133 0.000 2.933 373 T HA 0.540 4.890 4.350 -0.000 0.000 0.305 373 T C -1.254 173.524 174.700 0.129 0.000 1.092 373 T CA -0.470 61.736 62.100 0.176 0.000 1.008 373 T CB 0.861 69.861 68.868 0.219 0.000 1.102 373 T HN -0.027 nan 8.240 nan 0.000 0.469 374 V N 4.078 124.016 119.914 0.039 0.000 2.789 374 V HA 0.548 4.668 4.120 -0.000 0.000 0.311 374 V C -0.459 175.340 176.094 -0.491 0.000 1.073 374 V CA -0.876 61.361 62.300 -0.105 0.000 0.921 374 V CB 2.085 33.890 31.823 -0.030 0.000 1.009 374 V HN 0.888 nan 8.190 nan 0.000 0.426 375 Q N 3.033 122.515 119.800 -0.531 0.000 2.340 375 Q HA 0.368 4.708 4.340 -0.000 0.000 0.259 375 Q C -0.026 175.798 176.000 -0.294 0.000 0.964 375 Q CA 0.005 55.274 55.803 -0.891 0.000 0.900 375 Q CB 0.718 29.018 28.738 -0.729 0.000 1.228 375 Q HN 0.770 nan 8.270 nan 0.000 0.449 376 W N 1.296 122.440 121.300 -0.259 0.000 1.702 376 W HA -0.410 4.250 4.660 0.000 0.000 0.282 376 W C -0.039 176.444 176.519 -0.060 0.000 1.864 376 W CA 0.851 58.137 57.345 -0.098 0.000 2.196 376 W CB -1.584 27.842 29.460 -0.058 0.000 0.962 376 W HN 0.629 nan 8.180 nan 0.000 0.444 377 V N -1.354 118.703 119.914 0.238 0.000 2.914 377 V HA 0.794 4.914 4.120 -0.000 0.000 0.314 377 V C -2.605 173.535 176.094 0.076 0.000 1.084 377 V CA -2.460 59.916 62.300 0.126 0.000 0.963 377 V CB 1.749 33.625 31.823 0.089 0.000 1.025 377 V HN -0.063 nan 8.190 nan 0.000 0.432 378 P HA 0.454 nan 4.420 nan 0.000 0.278 378 P C -0.868 176.453 177.300 0.036 0.000 1.238 378 P CA -0.403 62.721 63.100 0.041 0.000 0.794 378 P CB 0.533 32.257 31.700 0.039 0.000 0.955 379 R N 0.904 121.422 120.500 0.030 0.000 2.875 379 R HA 0.532 4.872 4.340 -0.000 0.000 0.251 379 R C 1.387 177.697 176.300 0.017 0.000 1.123 379 R CA -0.714 55.401 56.100 0.024 0.000 1.064 379 R CB -0.418 29.898 30.300 0.026 0.000 1.205 379 R HN 0.469 nan 8.270 nan 0.000 0.503 380 G N 1.148 109.955 108.800 0.011 0.000 2.574 380 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.220 380 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.220 380 G C 1.206 176.109 174.900 0.006 0.000 1.173 380 G CA 1.291 46.393 45.100 0.003 0.000 0.772 380 G HN 0.802 nan 8.290 nan 0.000 0.585 381 E N 1.363 121.570 120.200 0.011 0.000 2.150 381 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 381 E C 1.713 178.327 176.600 0.022 0.000 0.985 381 E CA 1.336 57.746 56.400 0.016 0.000 0.814 381 E CB -0.782 28.929 29.700 0.018 0.000 0.752 381 E HN 0.358 nan 8.360 nan 0.000 0.466 382 D N 1.257 121.671 120.400 0.023 0.000 2.104 382 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 382 D C 2.265 178.579 176.300 0.023 0.000 0.994 382 D CA 1.033 55.048 54.000 0.025 0.000 0.830 382 D CB -0.213 40.603 40.800 0.026 0.000 0.959 382 D HN 0.218 nan 8.370 nan 0.000 0.452 383 L N 0.368 121.604 121.223 0.022 0.000 2.093 383 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 383 L C 2.517 179.414 176.870 0.046 0.000 1.085 383 L CA 0.753 55.607 54.840 0.024 0.000 0.755 383 L CB -0.314 41.758 42.059 0.022 0.000 0.904 383 L HN -0.003 nan 8.230 nan 0.000 0.435 384 Q N 0.632 120.454 119.800 0.037 0.000 2.084 384 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 384 Q C 2.245 178.308 176.000 0.106 0.000 0.978 384 Q CA 1.635 57.475 55.803 0.061 0.000 0.844 384 Q CB -0.152 28.600 28.738 0.024 0.000 0.898 384 Q HN 0.234 nan 8.270 nan 0.000 0.426 385 R N -1.223 119.313 120.500 0.059 0.000 2.081 385 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 385 R C 2.297 178.611 176.300 0.025 0.000 1.131 385 R CA 1.542 57.668 56.100 0.043 0.000 0.960 385 R CB -0.519 29.798 30.300 0.028 0.000 0.856 385 R HN 0.387 nan 8.270 nan 0.000 0.436 386 C N -0.301 119.006 119.300 0.011 0.000 2.429 386 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 386 C C 2.424 177.390 174.990 -0.040 0.000 1.262 386 C CA 0.666 59.656 59.018 -0.047 0.000 1.733 386 C CB -1.097 26.590 27.740 -0.088 0.000 2.010 386 C HN 0.590 nan 8.230 nan 0.000 0.483 387 Y N 2.172 122.420 120.300 -0.086 0.000 2.165 387 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 387 Y C 2.402 178.263 175.900 -0.066 0.000 1.155 387 Y CA 1.950 60.001 58.100 -0.082 0.000 1.164 387 Y CB -0.342 38.081 38.460 -0.061 0.000 0.978 387 Y HN 0.284 nan 8.280 nan 0.000 0.513 388 E N 0.404 120.590 120.200 -0.024 0.000 2.106 388 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 388 E C 2.358 178.871 176.600 -0.144 0.000 0.984 388 E CA 1.188 57.532 56.400 -0.092 0.000 0.806 388 E CB -0.567 29.148 29.700 0.025 0.000 0.750 388 E HN 0.556 nan 8.360 nan 0.000 0.458 389 L N 0.170 121.326 121.223 -0.110 0.000 2.056 389 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 389 L C 2.375 179.158 176.870 -0.144 0.000 1.078 389 L CA 1.355 56.134 54.840 -0.102 0.000 0.749 389 L CB -0.507 41.505 42.059 -0.077 0.000 0.901 389 L HN 0.194 nan 8.230 nan 0.000 0.433 390 G N -0.840 107.836 108.800 -0.206 0.000 2.422 390 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 390 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 390 G C 1.666 176.420 174.900 -0.243 0.000 1.140 390 G CA 0.562 45.530 45.100 -0.221 0.000 0.775 390 G HN 0.183 nan 8.290 nan 0.000 0.545 391 R N 0.633 120.931 120.500 -0.337 0.000 2.075 391 R HA 0.050 4.390 4.340 -0.000 0.000 0.232 391 R C 2.402 178.603 176.300 -0.165 0.000 1.126 391 R CA 1.725 57.642 56.100 -0.304 0.000 0.963 391 R CB -0.336 29.732 30.300 -0.386 0.000 0.858 391 R HN 0.374 nan 8.270 nan 0.000 0.435 392 K N 0.067 120.387 120.400 -0.134 0.000 2.025 392 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 392 K C 1.933 178.493 176.600 -0.067 0.000 1.049 392 K CA 1.738 57.976 56.287 -0.081 0.000 0.933 392 K CB -0.147 32.316 32.500 -0.062 0.000 0.714 392 K HN 0.184 nan 8.250 nan 0.000 0.438 393 I N 1.172 121.699 120.570 -0.072 0.000 2.286 393 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 393 I C 2.501 178.587 176.117 -0.051 0.000 1.115 393 I CA 1.142 62.411 61.300 -0.052 0.000 1.392 393 I CB -0.397 37.573 38.000 -0.050 0.000 1.065 393 I HN 0.274 nan 8.210 nan 0.000 0.418 394 A N 0.883 123.660 122.820 -0.073 0.000 1.908 394 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 394 A C 2.575 180.130 177.584 -0.047 0.000 1.181 394 A CA 1.965 53.964 52.037 -0.063 0.000 0.627 394 A CB -0.851 18.096 19.000 -0.088 0.000 0.818 394 A HN 0.438 nan 8.150 nan 0.000 0.445 395 A N -0.393 122.396 122.820 -0.051 0.000 1.908 395 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 395 A C 2.259 179.828 177.584 -0.025 0.000 1.181 395 A CA 1.929 53.945 52.037 -0.036 0.000 0.627 395 A CB -0.460 18.517 19.000 -0.038 0.000 0.818 395 A HN 0.576 nan 8.150 nan 0.000 0.445 396 R N -0.396 120.090 120.500 -0.024 0.000 2.073 396 R HA 0.059 4.399 4.340 -0.000 0.000 0.229 396 R C 1.785 178.079 176.300 -0.010 0.000 1.120 396 R CA 1.347 57.438 56.100 -0.015 0.000 0.967 396 R CB -0.356 29.936 30.300 -0.013 0.000 0.862 396 R HN 0.510 nan 8.270 nan 0.000 0.436 397 I N 1.431 121.994 120.570 -0.012 0.000 2.700 397 I HA -0.218 3.952 4.170 -0.000 0.000 0.261 397 I C 2.085 178.198 176.117 -0.006 0.000 1.219 397 I CA 0.659 61.955 61.300 -0.006 0.000 1.463 397 I CB -0.531 37.464 38.000 -0.009 0.000 1.092 397 I HN 0.371 nan 8.210 nan 0.000 0.452 398 A N 0.965 123.778 122.820 -0.011 0.000 2.349 398 A HA -0.455 3.865 4.320 -0.000 0.000 0.298 398 A C 0.960 178.541 177.584 -0.006 0.000 4.354 398 A CA 2.478 54.510 52.037 -0.010 0.000 1.012 398 A CB -1.058 17.937 19.000 -0.008 0.000 0.485 398 A HN 0.621 nan 8.150 nan 0.000 0.412 399 D N 0.000 120.399 120.400 -0.002 0.000 6.856 399 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 399 D CA 0.000 54.000 54.000 0.001 0.000 0.868 399 D CB 0.000 40.800 40.800 0.001 0.000 0.688 399 D HN 0.000 nan 8.370 nan 0.000 0.683