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 1ych_1_D 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 0.000 174.647 174.600 0.078 0.000 1.055 2 S CA 0.000 58.261 58.200 0.102 0.000 1.107 2 S CB 0.000 63.247 63.200 0.078 0.000 0.593 3 Q N 2.396 122.265 119.800 0.116 0.000 2.235 3 Q HA 0.550 4.890 4.340 -0.000 0.000 0.250 3 Q C -2.686 173.402 176.000 0.146 0.000 0.909 3 Q CA -1.972 53.889 55.803 0.098 0.000 0.910 3 Q CB 0.967 29.767 28.738 0.103 0.000 1.223 3 Q HN 0.337 nan 8.270 nan 0.000 0.432 4 P HA 0.212 nan 4.420 nan 0.000 0.274 4 P C -0.891 176.571 177.300 0.270 0.000 1.246 4 P CA -0.340 62.818 63.100 0.097 0.000 0.795 4 P CB 0.748 32.400 31.700 -0.081 0.000 1.006 5 V N 0.650 120.834 119.914 0.451 0.000 2.577 5 V HA 0.572 4.692 4.120 -0.000 0.000 0.303 5 V C -0.107 176.310 176.094 0.539 0.000 1.042 5 V CA -0.951 61.622 62.300 0.455 0.000 0.872 5 V CB 1.577 33.660 31.823 0.432 0.000 0.998 5 V HN 0.641 nan 8.190 nan 0.000 0.423 6 A N 4.549 127.660 122.820 0.485 0.000 2.366 6 A HA 0.654 4.974 4.320 -0.000 0.000 0.272 6 A C 0.761 178.514 177.584 0.281 0.000 1.135 6 A CA -0.145 52.129 52.037 0.395 0.000 0.804 6 A CB 0.191 19.379 19.000 0.313 0.000 1.064 6 A HN 0.858 nan 8.150 nan 0.000 0.499 7 I N 0.828 121.526 120.570 0.213 0.000 2.852 7 I HA 0.079 4.249 4.170 -0.000 0.000 0.264 7 I C 1.076 177.191 176.117 -0.003 0.000 1.179 7 I CA 1.251 62.675 61.300 0.206 0.000 1.480 7 I CB 0.302 38.429 38.000 0.212 0.000 1.111 7 I HN 0.710 nan 8.210 nan 0.000 0.441 8 T N -0.180 114.332 114.554 -0.070 0.000 2.843 8 T HA 0.097 4.447 4.350 -0.000 0.000 0.337 8 T C -1.902 172.685 174.700 -0.189 0.000 1.754 8 T CA -1.008 61.027 62.100 -0.109 0.000 1.052 8 T CB 0.730 69.538 68.868 -0.101 0.000 1.588 8 T HN 0.211 nan 8.240 nan 0.000 0.493 9 D N 1.461 121.775 120.400 -0.144 0.000 2.583 9 D HA 0.379 5.019 4.640 -0.000 0.000 0.232 9 D C 1.579 177.735 176.300 -0.240 0.000 1.128 9 D CA 1.162 55.063 54.000 -0.164 0.000 0.859 9 D CB -0.164 40.598 40.800 -0.062 0.000 1.169 9 D HN 1.235 nan 8.370 nan 0.000 0.481 10 G N 1.351 109.930 108.800 -0.369 0.000 2.234 10 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 10 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 10 G C 0.112 174.790 174.900 -0.369 0.000 0.987 10 G CA 0.177 45.122 45.100 -0.258 0.000 0.625 10 G HN 0.538 nan 8.290 nan 0.000 0.532 11 I N 0.741 120.994 120.570 -0.529 0.000 2.389 11 I HA 0.687 4.857 4.170 -0.000 0.000 0.288 11 I C -0.527 175.342 176.117 -0.413 0.000 0.999 11 I CA -1.229 59.886 61.300 -0.308 0.000 1.129 11 I CB 1.412 39.334 38.000 -0.129 0.000 1.288 11 I HN 0.068 nan 8.210 nan 0.000 0.444 12 Y N 3.639 124.047 120.300 0.180 0.000 2.536 12 Y HA 0.409 4.959 4.550 -0.000 0.000 0.347 12 Y C -0.783 175.286 175.900 0.282 0.000 1.000 12 Y CA -0.947 57.281 58.100 0.213 0.000 1.051 12 Y CB 1.574 40.107 38.460 0.120 0.000 1.259 12 Y HN 0.583 nan 8.280 nan 0.000 0.468 13 W N 4.150 125.640 121.300 0.316 0.000 2.335 13 W HA 0.508 5.168 4.660 -0.000 0.000 0.306 13 W C -0.251 176.271 176.519 0.005 0.000 1.216 13 W CA -1.085 56.307 57.345 0.079 0.000 1.237 13 W CB 1.067 30.554 29.460 0.044 0.000 1.243 13 W HN 0.313 nan 8.180 nan 0.000 0.493 14 V N 5.209 124.604 119.914 -0.865 0.000 2.909 14 V HA 0.576 4.696 4.120 -0.000 0.000 0.362 14 V C 0.591 176.076 176.094 -1.014 0.000 1.356 14 V CA 0.081 61.914 62.300 -0.779 0.000 1.195 14 V CB -0.522 31.097 31.823 -0.339 0.000 1.256 14 V HN 0.633 nan 8.190 nan 0.000 0.567 15 G N 0.432 108.143 108.800 -1.816 0.000 2.510 15 G HA2 0.762 4.722 3.960 -0.000 0.000 0.280 15 G HA3 0.762 4.722 3.960 -0.000 0.000 0.280 15 G C -0.244 174.280 174.900 -0.627 0.000 1.386 15 G CA -0.265 44.248 45.100 -0.978 0.000 1.047 15 G HN 1.250 nan 8.290 nan 0.000 0.527 16 A N -1.529 121.232 122.820 -0.099 0.000 2.386 16 A HA 0.659 4.979 4.320 -0.000 0.000 0.311 16 A C -0.858 176.740 177.584 0.024 0.000 1.068 16 A CA -0.453 51.623 52.037 0.065 0.000 0.743 16 A CB 1.954 21.034 19.000 0.134 0.000 1.258 16 A HN 0.813 nan 8.150 nan 0.000 0.429 17 V N 2.080 122.028 119.914 0.058 0.000 2.439 17 V HA 0.324 4.444 4.120 -0.000 0.000 0.282 17 V C -0.465 175.462 176.094 -0.280 0.000 1.039 17 V CA -0.256 61.893 62.300 -0.252 0.000 0.913 17 V CB 1.575 33.157 31.823 -0.401 0.000 0.983 17 V HN 0.879 nan 8.190 nan 0.000 0.460 18 D N 3.567 123.675 120.400 -0.486 0.000 2.479 18 D HA 0.205 4.845 4.640 -0.000 0.000 0.247 18 D C 0.432 176.651 176.300 -0.135 0.000 1.119 18 D CA -0.452 53.443 54.000 -0.175 0.000 0.922 18 D CB 0.573 41.162 40.800 -0.352 0.000 1.014 18 D HN 0.514 nan 8.370 nan 0.000 0.510 19 W N 2.093 123.444 121.300 0.085 0.000 2.363 19 W HA -0.076 4.584 4.660 -0.000 0.000 0.296 19 W C 1.713 178.259 176.519 0.045 0.000 1.212 19 W CA 0.238 57.609 57.345 0.043 0.000 1.260 19 W CB -0.030 29.464 29.460 0.057 0.000 1.131 19 W HN 0.331 nan 8.180 nan 0.000 0.530 20 N N 0.128 119.017 118.700 0.314 0.000 2.422 20 N HA 0.031 4.771 4.740 -0.000 0.000 0.181 20 N C 0.364 175.969 175.510 0.158 0.000 1.080 20 N CA 0.238 53.418 53.050 0.217 0.000 0.893 20 N CB -0.297 38.314 38.487 0.207 0.000 0.973 20 N HN 0.098 nan 8.380 nan 0.000 0.456 21 I N 1.603 122.255 120.570 0.136 0.000 2.683 21 I HA -0.079 4.091 4.170 -0.000 0.000 0.286 21 I C 1.035 177.158 176.117 0.011 0.000 1.175 21 I CA 0.314 61.673 61.300 0.098 0.000 1.429 21 I CB 0.635 38.662 38.000 0.045 0.000 1.371 21 I HN -0.112 nan 8.210 nan 0.000 0.569 22 R N 5.504 126.009 120.500 0.009 0.000 2.469 22 R HA 0.218 4.558 4.340 -0.000 0.000 0.250 22 R C -1.177 174.809 176.300 -0.523 0.000 0.909 22 R CA 0.073 56.062 56.100 -0.184 0.000 1.050 22 R CB 0.338 30.569 30.300 -0.115 0.000 1.256 22 R HN 0.565 nan 8.270 nan 0.000 0.550 23 Y N -0.545 119.810 120.300 0.093 0.000 2.396 23 Y HA 0.374 4.924 4.550 -0.000 0.000 0.332 23 Y C -0.609 175.395 175.900 0.173 0.000 1.034 23 Y CA -1.012 57.156 58.100 0.114 0.000 1.057 23 Y CB 1.735 40.252 38.460 0.095 0.000 1.220 23 Y HN -0.182 nan 8.280 nan 0.000 0.440 24 F N 2.019 121.981 119.950 0.020 0.000 2.497 24 F HA 0.411 4.938 4.527 -0.000 0.000 0.331 24 F C 0.385 176.175 175.800 -0.017 0.000 1.060 24 F CA -0.729 57.164 58.000 -0.180 0.000 0.989 24 F CB 0.816 39.455 39.000 -0.601 0.000 1.245 24 F HN 0.742 nan 8.300 nan 0.000 0.486 25 H N 2.349 121.009 119.070 -0.683 0.000 2.592 25 H HA -0.176 4.380 4.556 -0.000 0.000 0.323 25 H C 0.778 176.033 175.328 -0.123 0.000 1.117 25 H CA 0.360 56.160 56.048 -0.414 0.000 1.120 25 H CB -1.268 28.344 29.762 -0.252 0.000 1.561 25 H HN 1.072 nan 8.280 nan 0.000 0.409 26 G N 0.022 108.833 108.800 0.019 0.000 2.602 26 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.310 26 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.310 26 G C -1.275 173.678 174.900 0.088 0.000 1.183 26 G CA 0.448 45.583 45.100 0.058 0.000 0.979 26 G HN 0.459 nan 8.290 nan 0.000 0.545 27 P HA 0.342 nan 4.420 nan 0.000 0.245 27 P C 1.997 179.365 177.300 0.114 0.000 1.199 27 P CA 2.039 65.126 63.100 -0.021 0.000 0.807 27 P CB -0.092 31.540 31.700 -0.113 0.000 1.002 28 A N 0.128 123.026 122.820 0.129 0.000 1.894 28 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 28 A C 0.844 178.564 177.584 0.226 0.000 1.237 28 A CA 1.575 53.706 52.037 0.156 0.000 0.660 28 A CB -1.596 17.510 19.000 0.177 0.000 0.835 28 A HN 0.299 nan 8.150 nan 0.000 0.461 29 F N 0.165 120.192 119.950 0.128 0.000 2.467 29 F HA 0.478 5.005 4.527 -0.000 0.000 0.336 29 F C 0.441 176.250 175.800 0.014 0.000 1.123 29 F CA -0.406 57.628 58.000 0.056 0.000 0.964 29 F CB 1.619 40.643 39.000 0.039 0.000 1.136 29 F HN 0.158 nan 8.300 nan 0.000 0.447 30 S N 2.994 118.617 115.700 -0.129 0.000 2.475 30 S HA 0.361 4.831 4.470 -0.000 0.000 0.281 30 S C -0.180 174.250 174.600 -0.283 0.000 1.198 30 S CA -0.368 57.653 58.200 -0.298 0.000 1.063 30 S CB 0.817 63.803 63.200 -0.357 0.000 0.972 30 S HN 0.719 nan 8.310 nan 0.000 0.486 31 T N 1.833 116.250 114.554 -0.228 0.000 3.355 31 T HA 0.312 4.662 4.350 -0.000 0.000 0.376 31 T C 0.718 175.345 174.700 -0.121 0.000 1.683 31 T CA -0.744 61.270 62.100 -0.143 0.000 1.269 31 T CB -0.215 68.527 68.868 -0.210 0.000 1.158 31 T HN 0.714 nan 8.240 nan 0.000 0.703 32 H N 2.736 121.747 119.070 -0.098 0.000 2.431 32 H HA -0.069 4.487 4.556 -0.000 0.000 0.297 32 H C 1.302 176.608 175.328 -0.037 0.000 1.115 32 H CA 1.292 57.293 56.048 -0.079 0.000 1.277 32 H CB 0.112 29.847 29.762 -0.046 0.000 1.372 32 H HN 0.557 nan 8.280 nan 0.000 0.516 33 R N 0.075 120.621 120.500 0.078 0.000 2.700 33 R HA 0.358 4.698 4.340 -0.000 0.000 0.399 33 R C 0.694 176.984 176.300 -0.016 0.000 1.115 33 R CA 0.312 56.445 56.100 0.056 0.000 1.058 33 R CB 1.095 31.432 30.300 0.061 0.000 1.389 33 R HN 0.345 nan 8.270 nan 0.000 0.582 34 G N 0.389 109.153 108.800 -0.060 0.000 2.645 34 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.239 34 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.239 34 G C -0.172 174.561 174.900 -0.279 0.000 1.331 34 G CA 0.062 45.070 45.100 -0.154 0.000 0.890 34 G HN 0.305 nan 8.290 nan 0.000 0.572 35 T N -2.205 112.098 114.554 -0.419 0.000 2.648 35 T HA 0.847 5.197 4.350 -0.000 0.000 0.304 35 T C -0.275 174.040 174.700 -0.641 0.000 1.312 35 T CA 1.289 63.097 62.100 -0.487 0.000 1.023 35 T CB 1.210 69.738 68.868 -0.567 0.000 1.612 35 T HN 2.417 nan 8.240 nan 0.000 0.487 36 T N -0.071 114.118 114.554 -0.609 0.000 2.883 36 T HA 0.724 5.074 4.350 -0.000 0.000 0.301 36 T C -1.979 172.388 174.700 -0.555 0.000 1.158 36 T CA -0.597 61.152 62.100 -0.584 0.000 1.007 36 T CB 1.366 70.049 68.868 -0.309 0.000 1.186 36 T HN 0.465 nan 8.240 nan 0.000 0.499 37 Y N 1.331 121.580 120.300 -0.084 0.000 2.575 37 Y HA 0.465 5.015 4.550 -0.000 0.000 0.326 37 Y C 0.163 176.034 175.900 -0.049 0.000 0.979 37 Y CA -1.462 56.591 58.100 -0.079 0.000 1.286 37 Y CB 0.695 39.068 38.460 -0.145 0.000 1.093 37 Y HN 0.561 nan 8.280 nan 0.000 0.501 38 N N 2.597 121.349 118.700 0.086 0.000 2.472 38 N HA 0.657 5.397 4.740 -0.000 0.000 0.277 38 N C -0.581 174.775 175.510 -0.257 0.000 1.081 38 N CA -0.209 52.842 53.050 0.002 0.000 0.973 38 N CB 1.771 40.332 38.487 0.124 0.000 1.105 38 N HN 0.645 nan 8.380 nan 0.000 0.470 39 A N 2.165 124.607 122.820 -0.631 0.000 2.449 39 A HA 0.693 5.013 4.320 -0.000 0.000 0.302 39 A C -1.698 175.411 177.584 -0.792 0.000 1.048 39 A CA -0.633 51.111 52.037 -0.488 0.000 0.708 39 A CB 1.001 19.845 19.000 -0.261 0.000 1.274 39 A HN 0.560 nan 8.150 nan 0.000 0.410 40 Y N 0.441 120.745 120.300 0.006 0.000 2.446 40 Y HA 0.639 5.189 4.550 -0.000 0.000 0.345 40 Y C -0.356 175.579 175.900 0.060 0.000 0.984 40 Y CA -0.872 57.253 58.100 0.041 0.000 1.058 40 Y CB 2.167 40.671 38.460 0.074 0.000 1.220 40 Y HN 0.590 nan 8.280 nan 0.000 0.455 41 L N 4.568 125.930 121.223 0.232 0.000 2.294 41 L HA 0.583 4.923 4.340 -0.000 0.000 0.283 41 L C -1.254 175.739 176.870 0.204 0.000 1.015 41 L CA -0.309 54.651 54.840 0.201 0.000 0.831 41 L CB 0.364 42.544 42.059 0.202 0.000 1.217 41 L HN 0.548 nan 8.230 nan 0.000 0.420 42 I N 5.929 126.590 120.570 0.153 0.000 2.297 42 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 42 I C -0.316 175.864 176.117 0.104 0.000 1.033 42 I CA -0.666 60.690 61.300 0.093 0.000 1.253 42 I CB 1.502 39.541 38.000 0.066 0.000 1.396 42 I HN 0.258 nan 8.210 nan 0.000 0.476 43 V N 6.723 126.691 119.914 0.091 0.000 2.509 43 V HA 0.409 4.529 4.120 -0.000 0.000 0.284 43 V C -0.096 176.037 176.094 0.066 0.000 1.047 43 V CA 0.327 62.690 62.300 0.105 0.000 0.952 43 V CB 1.563 33.483 31.823 0.162 0.000 0.988 43 V HN 0.765 nan 8.190 nan 0.000 0.469 44 D N 1.671 122.113 120.400 0.070 0.000 2.992 44 D HA 0.127 4.767 4.640 -0.000 0.000 0.349 44 D C 0.314 176.647 176.300 0.056 0.000 1.393 44 D CA -0.439 53.593 54.000 0.054 0.000 0.887 44 D CB 1.322 42.155 40.800 0.054 0.000 1.447 44 D HN 0.404 nan 8.370 nan 0.000 0.524 45 D N 0.169 120.598 120.400 0.049 0.000 2.158 45 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 45 D C 0.111 176.441 176.300 0.051 0.000 0.995 45 D CA 1.469 55.495 54.000 0.044 0.000 0.846 45 D CB 0.282 41.107 40.800 0.041 0.000 0.941 45 D HN 0.100 nan 8.370 nan 0.000 0.456 46 K N 0.104 120.550 120.400 0.078 0.000 2.345 46 K HA 0.327 4.647 4.320 -0.000 0.000 0.255 46 K C -0.494 176.179 176.600 0.121 0.000 0.934 46 K CA -0.451 55.890 56.287 0.089 0.000 0.801 46 K CB 2.347 34.941 32.500 0.156 0.000 1.137 46 K HN -0.069 nan 8.250 nan 0.000 0.424 47 T N -0.972 113.641 114.554 0.098 0.000 2.859 47 T HA 0.746 5.096 4.350 -0.000 0.000 0.281 47 T C -0.353 174.447 174.700 0.166 0.000 1.005 47 T CA -0.907 61.266 62.100 0.123 0.000 1.025 47 T CB 1.725 70.651 68.868 0.096 0.000 0.977 47 T HN 0.531 nan 8.240 nan 0.000 0.458 48 A N 2.713 125.653 122.820 0.200 0.000 2.365 48 A HA 0.766 5.086 4.320 -0.000 0.000 0.318 48 A C -0.950 176.748 177.584 0.189 0.000 1.091 48 A CA -0.952 51.232 52.037 0.244 0.000 0.763 48 A CB 1.364 20.541 19.000 0.295 0.000 1.248 48 A HN 0.942 nan 8.150 nan 0.000 0.442 49 L N 3.059 124.392 121.223 0.184 0.000 2.287 49 L HA 0.633 4.973 4.340 -0.000 0.000 0.287 49 L C -0.858 176.118 176.870 0.177 0.000 1.022 49 L CA -0.238 54.691 54.840 0.150 0.000 0.814 49 L CB 1.628 43.748 42.059 0.101 0.000 1.217 49 L HN 0.404 nan 8.230 nan 0.000 0.420 50 V N 5.111 125.139 119.914 0.190 0.000 2.348 50 V HA 0.451 4.571 4.120 -0.000 0.000 0.270 50 V C -0.444 175.757 176.094 0.178 0.000 1.037 50 V CA -0.657 61.772 62.300 0.215 0.000 0.872 50 V CB 0.204 32.182 31.823 0.258 0.000 1.002 50 V HN 0.917 nan 8.190 nan 0.000 0.464 51 D N 2.126 122.621 120.400 0.158 0.000 10.873 51 D HA -0.149 4.491 4.640 -0.000 0.000 0.355 51 D C 0.549 176.903 176.300 0.089 0.000 3.125 51 D CA 1.243 55.319 54.000 0.127 0.000 2.637 51 D CB 0.174 41.046 40.800 0.120 0.000 1.188 51 D HN 0.849 nan 8.370 nan 0.000 0.939 52 T N -2.701 111.907 114.554 0.090 0.000 2.624 52 T HA 0.736 5.086 4.350 -0.000 0.000 0.223 52 T C 0.349 175.066 174.700 0.029 0.000 0.992 52 T CA -0.078 62.048 62.100 0.043 0.000 1.111 52 T CB 0.934 69.828 68.868 0.043 0.000 2.611 52 T HN 0.442 nan 8.240 nan 0.000 0.489 53 V N -0.207 119.710 119.914 0.005 0.000 3.216 53 V HA 0.426 4.546 4.120 -0.000 0.000 0.302 53 V C -1.633 174.407 176.094 -0.091 0.000 1.286 53 V CA -1.276 61.004 62.300 -0.032 0.000 1.048 53 V CB 2.131 33.949 31.823 -0.009 0.000 1.081 53 V HN 0.829 nan 8.190 nan 0.000 0.442 54 Y N 2.290 122.273 120.300 -0.527 0.000 2.721 54 Y HA 0.028 4.577 4.550 -0.000 0.000 0.329 54 Y C 1.600 177.429 175.900 -0.119 0.000 1.211 54 Y CA 0.594 58.387 58.100 -0.512 0.000 1.512 54 Y CB 0.472 38.226 38.460 -1.177 0.000 1.249 54 Y HN 0.871 nan 8.280 nan 0.000 0.549 55 E N 6.332 126.408 120.200 -0.208 0.000 2.136 55 E HA -0.238 4.112 4.350 -0.000 0.000 0.208 55 E C -0.894 175.553 176.600 -0.254 0.000 1.035 55 E CA 2.380 58.656 56.400 -0.208 0.000 0.838 55 E CB -1.126 28.495 29.700 -0.131 0.000 0.748 55 E HN 0.659 nan 8.360 nan 0.000 0.459 56 P HA -0.097 nan 4.420 nan 0.000 0.229 56 P C 0.283 177.433 177.300 -0.250 0.000 1.150 56 P CA 1.010 63.911 63.100 -0.331 0.000 0.765 56 P CB -0.268 31.179 31.700 -0.422 0.000 0.783 57 F N -1.117 118.732 119.950 -0.169 0.000 2.698 57 F HA 0.191 4.718 4.527 -0.000 0.000 0.304 57 F C 1.871 177.635 175.800 -0.059 0.000 1.108 57 F CA -0.538 57.435 58.000 -0.044 0.000 1.263 57 F CB 0.026 39.068 39.000 0.070 0.000 1.013 57 F HN -0.141 nan 8.300 nan 0.000 0.532 58 K N 0.258 120.688 120.400 0.049 0.000 2.074 58 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 58 K C 1.089 177.685 176.600 -0.007 0.000 1.048 58 K CA 2.163 58.451 56.287 0.001 0.000 0.926 58 K CB -0.306 32.171 32.500 -0.039 0.000 0.713 58 K HN 0.158 nan 8.250 nan 0.000 0.444 59 E N 1.043 121.232 120.200 -0.018 0.000 2.153 59 E HA -0.122 4.227 4.350 -0.000 0.000 0.194 59 E C 1.991 178.588 176.600 -0.006 0.000 0.988 59 E CA 1.086 57.471 56.400 -0.023 0.000 0.811 59 E CB -0.040 29.637 29.700 -0.037 0.000 0.746 59 E HN 0.358 nan 8.360 nan 0.000 0.466 60 E N 0.026 120.245 120.200 0.032 0.000 2.152 60 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 60 E C 1.957 178.544 176.600 -0.021 0.000 0.983 60 E CA 0.365 56.791 56.400 0.043 0.000 0.818 60 E CB -0.090 29.701 29.700 0.152 0.000 0.758 60 E HN 0.193 nan 8.360 nan 0.000 0.467 61 L N 1.201 122.408 121.223 -0.028 0.000 1.988 61 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 61 L C 2.212 179.032 176.870 -0.083 0.000 1.071 61 L CA 1.534 56.321 54.840 -0.087 0.000 0.744 61 L CB -0.766 41.253 42.059 -0.067 0.000 0.893 61 L HN 0.029 nan 8.230 nan 0.000 0.433 62 I N 0.035 120.571 120.570 -0.057 0.000 2.194 62 I HA -0.354 3.816 4.170 -0.000 0.000 0.246 62 I C 2.620 178.705 176.117 -0.053 0.000 1.093 62 I CA 1.380 62.648 61.300 -0.054 0.000 1.355 62 I CB -0.933 37.040 38.000 -0.046 0.000 1.046 62 I HN 0.426 nan 8.210 nan 0.000 0.413 63 A N 0.863 123.656 122.820 -0.045 0.000 1.908 63 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 63 A C 2.363 179.914 177.584 -0.054 0.000 1.181 63 A CA 1.653 53.667 52.037 -0.039 0.000 0.627 63 A CB -0.426 18.560 19.000 -0.022 0.000 0.818 63 A HN 0.350 nan 8.150 nan 0.000 0.445 64 K N -0.579 119.774 120.400 -0.078 0.000 2.155 64 K HA 0.072 4.392 4.320 -0.000 0.000 0.203 64 K C 1.906 178.438 176.600 -0.113 0.000 1.052 64 K CA 0.844 57.068 56.287 -0.106 0.000 0.948 64 K CB -0.314 32.086 32.500 -0.167 0.000 0.728 64 K HN 0.470 nan 8.250 nan 0.000 0.448 65 L N 1.209 122.373 121.223 -0.098 0.000 2.012 65 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 65 L C 2.277 179.105 176.870 -0.071 0.000 1.073 65 L CA 1.509 56.303 54.840 -0.078 0.000 0.748 65 L CB -0.357 41.667 42.059 -0.058 0.000 0.891 65 L HN 0.133 nan 8.230 nan 0.000 0.431 66 K N -0.295 120.068 120.400 -0.061 0.000 2.281 66 K HA -0.198 4.122 4.320 -0.000 0.000 0.203 66 K C 1.931 178.496 176.600 -0.059 0.000 1.046 66 K CA 1.075 57.332 56.287 -0.051 0.000 0.938 66 K CB -0.031 32.444 32.500 -0.041 0.000 0.737 66 K HN 0.477 nan 8.250 nan 0.000 0.458 67 Q N -0.113 119.640 119.800 -0.077 0.000 2.451 67 Q HA 0.004 4.344 4.340 -0.000 0.000 0.206 67 Q C 1.454 177.377 176.000 -0.127 0.000 0.947 67 Q CA 0.398 56.149 55.803 -0.087 0.000 0.937 67 Q CB 0.330 29.017 28.738 -0.085 0.000 1.025 67 Q HN 0.267 nan 8.270 nan 0.000 0.511 68 I N 0.166 120.647 120.570 -0.148 0.000 2.628 68 I HA 0.051 4.221 4.170 -0.000 0.000 0.255 68 I C 0.526 176.594 176.117 -0.082 0.000 1.119 68 I CA 0.841 62.027 61.300 -0.190 0.000 1.448 68 I CB -0.058 37.816 38.000 -0.211 0.000 1.133 68 I HN -0.042 nan 8.210 nan 0.000 0.438 69 K N 1.372 121.740 120.400 -0.053 0.000 2.606 69 K HA 0.247 4.567 4.320 -0.000 0.000 0.259 69 K C -1.842 174.743 176.600 -0.025 0.000 1.001 69 K CA -0.245 56.027 56.287 -0.024 0.000 0.881 69 K CB 1.288 33.786 32.500 -0.002 0.000 1.288 69 K HN -0.104 nan 8.250 nan 0.000 0.452 70 D N 5.011 125.398 120.400 -0.022 0.000 2.425 70 D HA 0.409 5.049 4.640 -0.000 0.000 0.240 70 D C -2.009 174.282 176.300 -0.015 0.000 1.080 70 D CA -1.599 52.388 54.000 -0.021 0.000 0.836 70 D CB 1.251 42.036 40.800 -0.024 0.000 1.125 70 D HN 0.457 nan 8.370 nan 0.000 0.525 71 P HA 0.014 nan 4.420 nan 0.000 0.255 71 P C -0.214 177.077 177.300 -0.015 0.000 1.173 71 P CA -0.312 62.779 63.100 -0.016 0.000 0.780 71 P CB 0.185 31.877 31.700 -0.012 0.000 0.758 72 V N 4.441 124.343 119.914 -0.020 0.000 2.509 72 V HA -0.083 4.037 4.120 -0.000 0.000 0.297 72 V C 1.406 177.492 176.094 -0.012 0.000 1.014 72 V CA 0.487 62.776 62.300 -0.018 0.000 1.127 72 V CB -0.105 31.703 31.823 -0.025 0.000 0.925 72 V HN 0.634 nan 8.190 nan 0.000 0.480 73 K N 6.023 126.420 120.400 -0.004 0.000 3.101 73 K HA 0.267 4.587 4.320 -0.000 0.000 0.229 73 K C -0.438 176.162 176.600 -0.001 0.000 1.232 73 K CA -0.339 55.945 56.287 -0.004 0.000 1.210 73 K CB -0.191 32.309 32.500 -0.001 0.000 1.284 73 K HN 0.347 nan 8.250 nan 0.000 0.448 74 L N 1.895 123.119 121.223 0.002 0.000 2.540 74 L HA 0.002 4.342 4.340 -0.000 0.000 0.276 74 L C 0.885 177.742 176.870 -0.022 0.000 1.212 74 L CA 0.838 55.686 54.840 0.014 0.000 0.893 74 L CB 0.297 42.373 42.059 0.029 0.000 1.138 74 L HN 0.480 nan 8.230 nan 0.000 0.491 75 D N 2.037 122.404 120.400 -0.054 0.000 2.262 75 D HA -0.018 4.622 4.640 -0.000 0.000 0.212 75 D C -0.169 175.904 176.300 -0.379 0.000 0.964 75 D CA 1.150 54.997 54.000 -0.255 0.000 0.875 75 D CB 0.363 40.933 40.800 -0.382 0.000 0.996 75 D HN 0.371 nan 8.370 nan 0.000 0.497 76 Y N -0.015 120.373 120.300 0.147 0.000 2.499 76 Y HA 0.466 5.016 4.550 -0.000 0.000 0.347 76 Y C -0.189 175.814 175.900 0.172 0.000 0.987 76 Y CA -0.874 57.343 58.100 0.195 0.000 1.044 76 Y CB 2.347 40.930 38.460 0.205 0.000 1.245 76 Y HN -0.242 nan 8.280 nan 0.000 0.461 77 L N 4.161 125.602 121.223 0.363 0.000 2.388 77 L HA 0.527 4.867 4.340 -0.000 0.000 0.267 77 L C -1.500 175.537 176.870 0.278 0.000 0.995 77 L CA -0.799 54.199 54.840 0.264 0.000 0.864 77 L CB 0.817 43.000 42.059 0.207 0.000 1.216 77 L HN 0.462 nan 8.230 nan 0.000 0.430 78 V N 5.445 125.521 119.914 0.269 0.000 2.488 78 V HA 0.198 4.318 4.120 -0.000 0.000 0.277 78 V C 0.329 176.546 176.094 0.205 0.000 1.046 78 V CA -0.359 62.099 62.300 0.263 0.000 0.986 78 V CB 1.567 33.588 31.823 0.330 0.000 0.989 78 V HN 0.474 nan 8.190 nan 0.000 0.475 79 V N 5.361 125.371 119.914 0.161 0.000 2.266 79 V HA 0.221 4.341 4.120 -0.000 0.000 0.271 79 V C 1.024 177.198 176.094 0.133 0.000 1.032 79 V CA -0.313 62.053 62.300 0.110 0.000 0.806 79 V CB 0.346 32.177 31.823 0.014 0.000 1.052 79 V HN 0.912 nan 8.190 nan 0.000 0.449 80 N N 1.933 120.738 118.700 0.174 0.000 2.244 80 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 80 N C 0.373 176.027 175.510 0.240 0.000 1.016 80 N CA 0.839 54.016 53.050 0.211 0.000 0.866 80 N CB 0.144 38.757 38.487 0.211 0.000 0.980 80 N HN 0.715 nan 8.380 nan 0.000 0.430 81 H N -1.876 117.227 119.070 0.054 0.000 3.038 81 H HA 0.171 4.727 4.556 -0.000 0.000 0.362 81 H C -0.382 174.972 175.328 0.042 0.000 1.167 81 H CA -0.838 55.232 56.048 0.037 0.000 1.197 81 H CB 1.123 30.864 29.762 -0.035 0.000 1.840 81 H HN -0.085 nan 8.280 nan 0.000 0.540 82 T N 0.455 114.851 114.554 -0.262 0.000 3.105 82 T HA 0.230 4.580 4.350 -0.000 0.000 0.253 82 T C 0.637 175.105 174.700 -0.387 0.000 1.047 82 T CA -0.350 61.615 62.100 -0.224 0.000 0.944 82 T CB 0.076 68.927 68.868 -0.029 0.000 1.016 82 T HN 0.500 nan 8.240 nan 0.000 0.544 83 E N 1.945 121.599 120.200 -0.911 0.000 2.470 83 E HA 0.059 4.409 4.350 -0.000 0.000 0.258 83 E C 1.024 177.415 176.600 -0.349 0.000 1.295 83 E CA 0.484 56.431 56.400 -0.754 0.000 1.032 83 E CB 0.357 29.578 29.700 -0.798 0.000 0.980 83 E HN 0.486 nan 8.360 nan 0.000 0.500 84 S N -0.105 115.460 115.700 -0.226 0.000 2.575 84 S HA -0.039 4.431 4.470 -0.000 0.000 0.215 84 S C 0.799 175.342 174.600 -0.095 0.000 0.966 84 S CA 0.212 58.353 58.200 -0.099 0.000 0.911 84 S CB 0.073 63.282 63.200 0.016 0.000 0.780 84 S HN 0.521 nan 8.310 nan 0.000 0.514 85 D N 0.680 120.915 120.400 -0.275 0.000 2.363 85 D HA -0.101 4.539 4.640 -0.000 0.000 0.220 85 D C 0.990 176.895 176.300 -0.658 0.000 0.994 85 D CA 0.660 54.391 54.000 -0.449 0.000 0.890 85 D CB -0.375 40.364 40.800 -0.102 0.000 0.906 85 D HN 0.581 nan 8.370 nan 0.000 0.530 86 H N -0.272 118.783 119.070 -0.025 0.000 3.091 86 H HA 0.427 4.983 4.556 -0.000 0.000 0.249 86 H C 1.166 176.479 175.328 -0.025 0.000 0.985 86 H CA 0.561 56.596 56.048 -0.021 0.000 1.177 86 H CB 0.808 30.570 29.762 -0.000 0.000 1.456 86 H HN 0.244 nan 8.280 nan 0.000 0.467 87 A N 0.791 123.630 122.820 0.031 0.000 2.470 87 A HA 0.351 4.671 4.320 -0.000 0.000 0.251 87 A C 2.244 179.873 177.584 0.075 0.000 1.245 87 A CA 0.568 52.622 52.037 0.028 0.000 0.932 87 A CB -0.237 18.741 19.000 -0.037 0.000 1.037 87 A HN 0.306 nan 8.150 nan 0.000 0.522 88 G N 0.164 109.012 108.800 0.080 0.000 2.432 88 G HA2 0.057 4.017 3.960 -0.000 0.000 0.219 88 G HA3 0.057 4.017 3.960 -0.000 0.000 0.219 88 G C 1.223 176.145 174.900 0.036 0.000 1.135 88 G CA 1.060 46.231 45.100 0.118 0.000 0.767 88 G HN 0.812 nan 8.290 nan 0.000 0.550 89 A N -0.348 122.472 122.820 0.001 0.000 2.370 89 A HA 0.492 4.812 4.320 -0.000 0.000 0.238 89 A C 1.488 179.033 177.584 -0.065 0.000 1.289 89 A CA -0.272 51.742 52.037 -0.037 0.000 0.885 89 A CB -0.374 18.607 19.000 -0.032 0.000 0.961 89 A HN 0.298 nan 8.150 nan 0.000 0.499 90 F N 1.848 121.623 119.950 -0.291 0.000 2.102 90 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 90 F C -0.875 174.690 175.800 -0.392 0.000 1.105 90 F CA 1.712 59.477 58.000 -0.392 0.000 1.239 90 F CB -0.897 37.728 39.000 -0.626 0.000 0.991 90 F HN 0.189 nan 8.300 nan 0.000 0.474 91 P HA -0.169 nan 4.420 nan 0.000 0.215 91 P C 1.581 178.710 177.300 -0.286 0.000 1.153 91 P CA 2.431 65.303 63.100 -0.379 0.000 0.853 91 P CB -0.320 31.274 31.700 -0.177 0.000 0.788 92 A N -0.611 122.090 122.820 -0.198 0.000 1.902 92 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 92 A C 2.080 179.567 177.584 -0.161 0.000 1.181 92 A CA 1.534 53.486 52.037 -0.143 0.000 0.623 92 A CB -1.492 17.450 19.000 -0.098 0.000 0.818 92 A HN 0.040 nan 8.150 nan 0.000 0.443 93 I N -1.374 119.078 120.570 -0.196 0.000 2.286 93 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 93 I C 2.360 178.341 176.117 -0.227 0.000 1.104 93 I CA 1.306 62.501 61.300 -0.174 0.000 1.397 93 I CB -1.032 36.887 38.000 -0.135 0.000 1.072 93 I HN 0.248 nan 8.210 nan 0.000 0.417 94 M N 0.412 119.776 119.600 -0.393 0.000 2.296 94 M HA -0.167 4.313 4.480 -0.000 0.000 0.265 94 M C 2.048 178.214 176.300 -0.223 0.000 1.064 94 M CA 1.383 56.447 55.300 -0.393 0.000 1.109 94 M CB -0.752 31.418 32.600 -0.716 0.000 1.396 94 M HN 0.274 nan 8.290 nan 0.000 0.430 95 E N -1.027 119.057 120.200 -0.193 0.000 2.371 95 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 95 E C 1.684 178.232 176.600 -0.087 0.000 1.012 95 E CA 0.386 56.717 56.400 -0.115 0.000 0.860 95 E CB 0.107 29.748 29.700 -0.099 0.000 0.811 95 E HN 0.389 nan 8.360 nan 0.000 0.502 96 L N 0.374 121.539 121.223 -0.096 0.000 2.375 96 L HA 0.127 4.467 4.340 -0.000 0.000 0.215 96 L C -0.012 176.824 176.870 -0.058 0.000 1.108 96 L CA 0.786 55.584 54.840 -0.070 0.000 0.830 96 L CB 0.320 42.336 42.059 -0.071 0.000 0.959 96 L HN 0.208 nan 8.230 nan 0.000 0.457 97 C N 0.548 119.808 119.300 -0.067 0.000 3.452 97 C HA 0.271 4.731 4.460 -0.000 0.000 0.251 97 C C -1.277 173.686 174.990 -0.044 0.000 1.160 97 C CA -0.716 58.275 59.018 -0.046 0.000 1.328 97 C CB 0.618 28.335 27.740 -0.038 0.000 1.819 97 C HN 0.169 nan 8.230 nan 0.000 0.543 98 P HA -0.154 nan 4.420 nan 0.000 0.221 98 P C 1.369 178.683 177.300 0.024 0.000 1.145 98 P CA 1.546 64.640 63.100 -0.011 0.000 0.795 98 P CB 0.142 31.840 31.700 -0.002 0.000 0.775 99 D N -0.333 120.077 120.400 0.017 0.000 2.234 99 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 99 D C 0.754 177.085 176.300 0.051 0.000 0.962 99 D CA 0.128 54.147 54.000 0.032 0.000 0.855 99 D CB -0.734 40.070 40.800 0.008 0.000 0.951 99 D HN 0.019 nan 8.370 nan 0.000 0.500 100 A N 1.323 124.165 122.820 0.037 0.000 2.584 100 A HA -0.103 4.217 4.320 -0.000 0.000 0.239 100 A C 0.126 177.801 177.584 0.153 0.000 1.043 100 A CA 0.217 52.291 52.037 0.062 0.000 0.756 100 A CB -0.351 18.674 19.000 0.041 0.000 0.963 100 A HN 0.423 nan 8.150 nan 0.000 0.511 101 H N 2.735 121.865 119.070 0.098 0.000 2.652 101 H HA 0.365 4.920 4.556 -0.000 0.000 0.298 101 H C -0.686 174.867 175.328 0.376 0.000 1.076 101 H CA -0.191 55.999 56.048 0.237 0.000 1.360 101 H CB 0.900 30.784 29.762 0.203 0.000 1.421 101 H HN 0.369 nan 8.280 nan 0.000 0.464 102 V N 7.680 127.720 119.914 0.210 0.000 2.530 102 V HA 0.110 4.230 4.120 -0.000 0.000 0.282 102 V C 0.489 176.762 176.094 0.299 0.000 1.048 102 V CA -0.374 62.127 62.300 0.334 0.000 0.997 102 V CB 1.145 33.262 31.823 0.490 0.000 0.987 102 V HN 0.566 nan 8.190 nan 0.000 0.477 103 L N 6.445 127.821 121.223 0.254 0.000 2.318 103 L HA 0.676 5.016 4.340 -0.000 0.000 0.277 103 L C -0.198 176.664 176.870 -0.013 0.000 1.008 103 L CA -0.221 54.674 54.840 0.093 0.000 0.846 103 L CB 1.211 43.289 42.059 0.032 0.000 1.220 103 L HN 0.964 nan 8.230 nan 0.000 0.423 104 C N -0.055 119.236 119.300 -0.014 0.000 3.314 104 C HA 0.788 5.248 4.460 -0.000 0.000 0.344 104 C C 0.614 175.602 174.990 -0.003 0.000 1.461 104 C CA -0.485 58.532 59.018 -0.002 0.000 1.249 104 C CB 1.538 29.333 27.740 0.093 0.000 1.632 104 C HN 0.775 nan 8.230 nan 0.000 0.452 105 T N -0.890 113.686 114.554 0.036 0.000 2.788 105 T HA 0.355 4.705 4.350 -0.000 0.000 0.280 105 T C 0.747 175.502 174.700 0.091 0.000 0.984 105 T CA 0.715 62.840 62.100 0.042 0.000 0.972 105 T CB 0.787 69.686 68.868 0.051 0.000 1.039 105 T HN 1.025 nan 8.240 nan 0.000 0.530 106 Q N 0.371 120.217 119.800 0.076 0.000 2.046 106 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 106 Q C 2.324 178.405 176.000 0.134 0.000 0.975 106 Q CA 1.596 57.464 55.803 0.108 0.000 0.836 106 Q CB -0.241 28.536 28.738 0.064 0.000 0.896 106 Q HN 0.616 nan 8.270 nan 0.000 0.428 107 R N 0.204 120.754 120.500 0.082 0.000 2.120 107 R HA -0.010 4.330 4.340 -0.000 0.000 0.234 107 R C 2.123 178.465 176.300 0.070 0.000 1.123 107 R CA 1.177 57.312 56.100 0.057 0.000 0.975 107 R CB -1.128 29.191 30.300 0.031 0.000 0.866 107 R HN 0.384 nan 8.270 nan 0.000 0.446 108 A N 1.152 124.032 122.820 0.101 0.000 1.898 108 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 108 A C 2.024 179.653 177.584 0.075 0.000 1.181 108 A CA 1.044 53.138 52.037 0.096 0.000 0.620 108 A CB -0.662 18.400 19.000 0.104 0.000 0.819 108 A HN 0.300 nan 8.150 nan 0.000 0.442 109 F N 1.231 121.174 119.950 -0.011 0.000 2.216 109 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 109 F C 1.674 177.460 175.800 -0.023 0.000 1.085 109 F CA 1.892 59.873 58.000 -0.031 0.000 1.326 109 F CB -0.088 38.847 39.000 -0.108 0.000 1.027 109 F HN 0.234 nan 8.300 nan 0.000 0.497 110 D N -0.663 119.678 120.400 -0.098 0.000 2.123 110 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 110 D C 2.506 178.697 176.300 -0.181 0.000 0.976 110 D CA 1.459 55.352 54.000 -0.177 0.000 0.831 110 D CB -0.527 40.247 40.800 -0.043 0.000 0.974 110 D HN 0.346 nan 8.370 nan 0.000 0.469 111 S N 0.243 115.892 115.700 -0.086 0.000 2.359 111 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 111 S C 1.977 176.591 174.600 0.024 0.000 1.035 111 S CA 0.627 58.829 58.200 0.003 0.000 1.018 111 S CB -0.260 62.997 63.200 0.094 0.000 0.876 111 S HN 0.028 nan 8.310 nan 0.000 0.448 112 L N 1.880 123.059 121.223 -0.072 0.000 2.012 112 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 112 L C 2.466 179.307 176.870 -0.048 0.000 1.073 112 L CA 1.881 56.667 54.840 -0.091 0.000 0.748 112 L CB -0.881 41.023 42.059 -0.257 0.000 0.891 112 L HN 0.333 nan 8.230 nan 0.000 0.431 113 K N -1.467 118.810 120.400 -0.206 0.000 2.211 113 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 113 K C 1.978 178.484 176.600 -0.156 0.000 1.050 113 K CA 1.024 57.208 56.287 -0.173 0.000 0.945 113 K CB -0.080 32.212 32.500 -0.347 0.000 0.732 113 K HN 0.357 nan 8.250 nan 0.000 0.451 114 A N 0.615 123.314 122.820 -0.202 0.000 1.874 114 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 114 A C 1.542 178.914 177.584 -0.352 0.000 1.189 114 A CA 1.150 53.023 52.037 -0.274 0.000 0.615 114 A CB -0.593 18.209 19.000 -0.329 0.000 0.830 114 A HN 0.278 nan 8.150 nan 0.000 0.443 115 H N -2.992 115.849 119.070 -0.380 0.000 2.546 115 H HA 0.043 4.599 4.556 -0.000 0.000 0.277 115 H C 0.953 175.707 175.328 -0.957 0.000 1.004 115 H CA 1.775 57.419 56.048 -0.673 0.000 1.231 115 H CB 0.065 29.275 29.762 -0.920 0.000 1.382 115 H HN 0.663 nan 8.280 nan 0.000 0.580 116 Y N -1.502 118.850 120.300 0.086 0.000 2.820 116 Y HA 0.108 4.658 4.550 -0.000 0.000 0.261 116 Y C 1.482 177.418 175.900 0.060 0.000 1.123 116 Y CA 0.307 58.474 58.100 0.113 0.000 1.217 116 Y CB 0.069 38.647 38.460 0.196 0.000 1.432 116 Y HN 0.031 nan 8.280 nan 0.000 0.461 117 S N 0.837 116.604 115.700 0.112 0.000 2.743 117 S HA -0.411 4.059 4.470 -0.000 0.000 0.629 117 S C 0.411 175.088 174.600 0.128 0.000 3.251 117 S CA 1.053 59.248 58.200 -0.008 0.000 3.727 117 S CB -1.185 61.837 63.200 -0.297 0.000 0.334 117 S HN 0.639 nan 8.310 nan 0.000 1.636 118 H N -0.804 118.336 119.070 0.116 0.000 3.362 118 H HA -0.200 4.356 4.556 -0.000 0.000 0.279 118 H C 0.255 175.662 175.328 0.131 0.000 1.018 118 H CA 1.747 57.860 56.048 0.108 0.000 1.210 118 H CB -1.362 28.457 29.762 0.095 0.000 1.312 118 H HN 0.592 nan 8.280 nan 0.000 0.323 119 I N 1.744 122.482 120.570 0.280 0.000 2.468 119 I HA 0.143 4.313 4.170 -0.000 0.000 0.285 119 I C -0.225 176.116 176.117 0.373 0.000 1.039 119 I CA -0.543 60.912 61.300 0.259 0.000 1.074 119 I CB 1.930 40.064 38.000 0.223 0.000 1.228 119 I HN -0.156 nan 8.210 nan 0.000 0.436 120 D N 6.912 127.488 120.400 0.293 0.000 2.229 120 D HA 0.660 5.300 4.640 -0.000 0.000 0.249 120 D C -0.752 175.795 176.300 0.411 0.000 1.027 120 D CA 0.329 54.502 54.000 0.288 0.000 0.923 120 D CB 1.980 42.865 40.800 0.141 0.000 1.174 120 D HN 0.267 nan 8.370 nan 0.000 0.443 121 F N -1.781 118.276 119.950 0.178 0.000 2.719 121 F HA 0.383 4.910 4.527 -0.000 0.000 0.309 121 F C -0.863 175.078 175.800 0.234 0.000 1.138 121 F CA -1.274 56.827 58.000 0.168 0.000 0.943 121 F CB 0.608 39.718 39.000 0.183 0.000 1.304 121 F HN 0.024 nan 8.300 nan 0.000 0.445 122 N N 0.688 119.514 118.700 0.210 0.000 2.529 122 N HA 0.596 5.336 4.740 -0.000 0.000 0.278 122 N C -1.487 173.956 175.510 -0.110 0.000 1.146 122 N CA -0.297 52.757 53.050 0.005 0.000 0.980 122 N CB 1.121 39.634 38.487 0.044 0.000 1.124 122 N HN 0.715 nan 8.380 nan 0.000 0.458 123 Y N -2.005 118.036 120.300 -0.431 0.000 2.764 123 Y HA 0.637 5.187 4.550 -0.000 0.000 0.331 123 Y C -1.477 174.322 175.900 -0.168 0.000 1.280 123 Y CA -1.049 56.813 58.100 -0.397 0.000 1.065 123 Y CB 1.230 39.656 38.460 -0.056 0.000 1.319 123 Y HN 0.187 nan 8.280 nan 0.000 0.453 124 T N 2.779 117.425 114.554 0.153 0.000 3.143 124 T HA 0.383 4.733 4.350 -0.000 0.000 0.312 124 T C -1.266 173.505 174.700 0.118 0.000 0.986 124 T CA -0.402 61.773 62.100 0.125 0.000 1.024 124 T CB 0.866 69.855 68.868 0.202 0.000 1.030 124 T HN 0.518 nan 8.240 nan 0.000 0.448 125 I N 3.674 124.292 120.570 0.079 0.000 2.533 125 I HA 0.200 4.370 4.170 -0.000 0.000 0.284 125 I C 0.448 176.547 176.117 -0.031 0.000 1.109 125 I CA -0.315 61.001 61.300 0.026 0.000 1.412 125 I CB 0.337 38.340 38.000 0.005 0.000 1.396 125 I HN 0.342 nan 8.210 nan 0.000 0.543 126 V N 7.319 127.178 119.914 -0.092 0.000 2.713 126 V HA 0.579 4.699 4.120 -0.000 0.000 0.307 126 V C 0.313 176.372 176.094 -0.058 0.000 1.052 126 V CA -0.830 61.378 62.300 -0.154 0.000 0.967 126 V CB 1.883 33.415 31.823 -0.485 0.000 1.019 126 V HN 0.593 nan 8.190 nan 0.000 0.459 127 K N 0.602 121.000 120.400 -0.002 0.000 2.480 127 K HA 0.474 4.794 4.320 -0.000 0.000 0.258 127 K C -0.570 176.075 176.600 0.075 0.000 0.990 127 K CA -0.749 55.555 56.287 0.029 0.000 0.857 127 K CB 1.958 34.471 32.500 0.022 0.000 1.384 127 K HN 0.660 nan 8.250 nan 0.000 0.446 128 T N 0.772 115.361 114.554 0.057 0.000 2.908 128 T HA 0.226 4.576 4.350 -0.000 0.000 0.301 128 T C 1.214 175.958 174.700 0.074 0.000 1.019 128 T CA 1.659 63.799 62.100 0.067 0.000 1.152 128 T CB 0.100 68.980 68.868 0.020 0.000 0.966 128 T HN 0.809 nan 8.240 nan 0.000 0.540 129 G N 2.701 111.560 108.800 0.098 0.000 2.284 129 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.230 129 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.230 129 G C 0.540 175.507 174.900 0.112 0.000 1.021 129 G CA 0.257 45.406 45.100 0.081 0.000 0.619 129 G HN 1.159 nan 8.290 nan 0.000 0.510 130 T N -0.243 114.406 114.554 0.158 0.000 2.900 130 T HA 0.558 4.908 4.350 -0.000 0.000 0.307 130 T C 0.126 174.980 174.700 0.257 0.000 1.065 130 T CA 1.219 63.422 62.100 0.171 0.000 1.105 130 T CB 1.345 70.294 68.868 0.136 0.000 0.979 130 T HN 0.867 nan 8.240 nan 0.000 0.544 131 S N 1.480 117.286 115.700 0.177 0.000 2.548 131 S HA 0.582 5.052 4.470 -0.000 0.000 0.276 131 S C -1.016 173.638 174.600 0.090 0.000 1.129 131 S CA -0.772 57.502 58.200 0.122 0.000 0.931 131 S CB 1.773 64.995 63.200 0.037 0.000 1.068 131 S HN 0.777 nan 8.310 nan 0.000 0.480 132 V N 2.195 122.146 119.914 0.063 0.000 2.513 132 V HA 0.624 4.744 4.120 -0.000 0.000 0.299 132 V C 0.236 176.288 176.094 -0.070 0.000 1.035 132 V CA -0.611 61.663 62.300 -0.044 0.000 0.889 132 V CB 1.984 33.698 31.823 -0.181 0.000 0.988 132 V HN 0.807 nan 8.190 nan 0.000 0.440 133 S N 3.044 118.720 115.700 -0.041 0.000 2.541 133 S HA 0.609 5.079 4.470 -0.000 0.000 0.283 133 S C 0.466 175.092 174.600 0.043 0.000 1.196 133 S CA -0.552 57.645 58.200 -0.004 0.000 1.062 133 S CB 0.784 63.993 63.200 0.014 0.000 1.009 133 S HN 0.617 nan 8.310 nan 0.000 0.502 134 L N 3.869 125.122 121.223 0.050 0.000 2.731 134 L HA 0.426 4.766 4.340 -0.000 0.000 0.240 134 L C 1.345 178.261 176.870 0.077 0.000 1.120 134 L CA 0.221 55.127 54.840 0.109 0.000 0.913 134 L CB -0.111 42.008 42.059 0.101 0.000 1.213 134 L HN 0.953 nan 8.230 nan 0.000 0.515 135 G N 0.210 109.037 108.800 0.045 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 0.382 175.290 174.900 0.013 0.000 1.096 135 G CA -0.264 44.855 45.100 0.031 0.000 1.282 135 G HN -0.140 nan 8.290 nan 0.000 0.474 136 K N 1.288 121.692 120.400 0.007 0.000 2.147 136 K HA 0.075 4.395 4.320 -0.000 0.000 0.205 136 K C 1.455 178.043 176.600 -0.020 0.000 1.049 136 K CA 1.097 57.380 56.287 -0.007 0.000 0.936 136 K CB -0.106 32.388 32.500 -0.009 0.000 0.722 136 K HN 0.509 nan 8.250 nan 0.000 0.446 137 R N -0.041 120.446 120.500 -0.021 0.000 2.939 137 R HA 0.398 4.738 4.340 -0.000 0.000 0.254 137 R C -0.150 176.126 176.300 -0.041 0.000 1.123 137 R CA -0.521 55.552 56.100 -0.045 0.000 1.020 137 R CB 1.913 32.176 30.300 -0.061 0.000 1.206 137 R HN 0.068 nan 8.270 nan 0.000 0.491 138 S N 0.077 115.733 115.700 -0.073 0.000 2.651 138 S HA 0.640 5.110 4.470 -0.000 0.000 0.279 138 S C -1.055 173.462 174.600 -0.139 0.000 1.148 138 S CA -0.998 57.153 58.200 -0.080 0.000 0.837 138 S CB 1.309 64.469 63.200 -0.066 0.000 1.138 138 S HN 0.383 nan 8.310 nan 0.000 0.478 139 L N 1.541 122.658 121.223 -0.177 0.000 2.343 139 L HA 0.679 5.019 4.340 -0.000 0.000 0.278 139 L C 0.048 176.606 176.870 -0.520 0.000 0.996 139 L CA -0.522 54.118 54.840 -0.333 0.000 0.831 139 L CB 1.876 43.737 42.059 -0.329 0.000 1.232 139 L HN 0.885 nan 8.230 nan 0.000 0.413 140 T N 1.693 115.960 114.554 -0.478 0.000 2.945 140 T HA 0.758 5.108 4.350 -0.000 0.000 0.286 140 T C -0.704 173.612 174.700 -0.640 0.000 1.025 140 T CA -0.232 61.632 62.100 -0.393 0.000 1.039 140 T CB 0.805 69.642 68.868 -0.051 0.000 1.068 140 T HN 0.214 nan 8.240 nan 0.000 0.497 141 F N 1.920 121.921 119.950 0.085 0.000 2.538 141 F HA 0.711 5.238 4.527 -0.000 0.000 0.325 141 F C 0.012 175.845 175.800 0.054 0.000 1.066 141 F CA -1.205 56.847 58.000 0.087 0.000 0.946 141 F CB 1.701 40.743 39.000 0.070 0.000 1.199 141 F HN 0.380 nan 8.300 nan 0.000 0.473 142 I N 1.318 122.016 120.570 0.213 0.000 2.468 142 I HA 0.241 4.411 4.170 -0.000 0.000 0.284 142 I C -0.639 175.450 176.117 -0.046 0.000 1.038 142 I CA -0.630 60.697 61.300 0.045 0.000 1.083 142 I CB 1.700 39.684 38.000 -0.026 0.000 1.223 142 I HN 0.590 nan 8.210 nan 0.000 0.443 143 E N 4.353 124.527 120.200 -0.042 0.000 2.398 143 E HA 0.384 4.734 4.350 -0.000 0.000 0.263 143 E C 0.118 176.587 176.600 -0.218 0.000 1.046 143 E CA -0.073 56.279 56.400 -0.078 0.000 0.908 143 E CB 1.048 30.726 29.700 -0.037 0.000 0.963 143 E HN 0.713 nan 8.360 nan 0.000 0.431 144 A N 4.314 126.996 122.820 -0.231 0.000 3.365 144 A HA 0.313 4.633 4.320 -0.000 0.000 0.258 144 A C -2.555 174.944 177.584 -0.142 0.000 0.964 144 A CA -1.265 50.591 52.037 -0.302 0.000 0.988 144 A CB 0.198 18.813 19.000 -0.641 0.000 1.193 144 A HN 0.313 nan 8.150 nan 0.000 0.508 145 P HA 0.082 nan 4.420 nan 0.000 0.264 145 P C 0.716 177.942 177.300 -0.123 0.000 1.183 145 P CA 0.572 63.629 63.100 -0.072 0.000 0.763 145 P CB 0.214 31.882 31.700 -0.054 0.000 0.807 146 M N -0.470 119.038 119.600 -0.153 0.000 2.835 146 M HA -0.187 4.293 4.480 -0.000 0.000 0.177 146 M C -0.216 175.761 176.300 -0.538 0.000 0.640 146 M CA 0.655 55.731 55.300 -0.373 0.000 0.635 146 M CB -2.337 30.014 32.600 -0.414 0.000 2.307 146 M HN 0.266 nan 8.290 nan 0.000 0.400 147 L N 0.443 121.539 121.223 -0.211 0.000 2.648 147 L HA 0.270 4.610 4.340 -0.000 0.000 0.238 147 L C 1.116 178.012 176.870 0.043 0.000 1.316 147 L CA 1.164 55.966 54.840 -0.064 0.000 1.241 147 L CB -0.733 41.372 42.059 0.076 0.000 1.499 147 L HN 0.502 nan 8.230 nan 0.000 0.411 148 H N -0.878 118.051 119.070 -0.236 0.000 4.649 148 H HA -0.184 4.372 4.556 -0.000 0.000 0.080 148 H C -0.851 174.557 175.328 0.134 0.000 0.627 148 H CA 1.026 57.032 56.048 -0.071 0.000 0.909 148 H CB -0.855 28.847 29.762 -0.100 0.000 0.406 148 H HN 0.175 nan 8.280 nan 0.000 0.813 149 W N 1.660 122.779 121.300 -0.301 0.000 2.820 149 W HA 0.523 5.183 4.660 -0.000 0.000 0.350 149 W C -1.511 174.939 176.519 -0.116 0.000 1.116 149 W CA -1.655 55.580 57.345 -0.185 0.000 1.146 149 W CB 0.275 29.695 29.460 -0.067 0.000 1.433 149 W HN 0.032 nan 8.180 nan 0.000 0.561 150 P HA -0.182 nan 4.420 nan 0.000 0.218 150 P C 0.631 177.968 177.300 0.062 0.000 1.148 150 P CA 2.191 65.292 63.100 0.001 0.000 0.822 150 P CB 0.223 31.882 31.700 -0.068 0.000 0.784 151 D N -2.541 117.952 120.400 0.156 0.000 2.340 151 D HA 0.009 4.649 4.640 -0.000 0.000 0.220 151 D C 0.212 176.624 176.300 0.187 0.000 1.039 151 D CA -0.012 54.089 54.000 0.168 0.000 0.866 151 D CB -0.539 40.385 40.800 0.206 0.000 0.913 151 D HN -0.072 nan 8.370 nan 0.000 0.523 152 S N 0.380 116.188 115.700 0.180 0.000 2.563 152 S HA 0.335 4.805 4.470 -0.000 0.000 0.284 152 S C 0.185 174.836 174.600 0.084 0.000 1.331 152 S CA -0.215 58.060 58.200 0.126 0.000 1.047 152 S CB 0.394 63.610 63.200 0.027 0.000 0.859 152 S HN 0.512 nan 8.310 nan 0.000 0.514 153 M N 1.309 120.999 119.600 0.149 0.000 2.643 153 M HA 0.605 5.085 4.480 -0.000 0.000 0.276 153 M C -2.232 174.305 176.300 0.395 0.000 1.200 153 M CA -0.761 54.615 55.300 0.127 0.000 0.863 153 M CB 1.172 33.863 32.600 0.152 0.000 1.711 153 M HN 0.358 nan 8.290 nan 0.000 0.492 154 F N 0.354 120.398 119.950 0.157 0.000 2.483 154 F HA 0.797 5.324 4.527 -0.000 0.000 0.329 154 F C 0.118 176.022 175.800 0.173 0.000 1.064 154 F CA -1.015 57.074 58.000 0.147 0.000 0.986 154 F CB 2.121 41.192 39.000 0.118 0.000 1.218 154 F HN 0.603 nan 8.300 nan 0.000 0.484 155 T N 1.538 116.281 114.554 0.315 0.000 2.841 155 T HA 0.417 4.767 4.350 -0.000 0.000 0.283 155 T C -1.783 172.972 174.700 0.091 0.000 1.000 155 T CA -0.446 61.718 62.100 0.107 0.000 0.977 155 T CB 1.244 70.169 68.868 0.094 0.000 0.979 155 T HN 0.393 nan 8.240 nan 0.000 0.446 156 Y N 2.289 122.484 120.300 -0.175 0.000 2.409 156 Y HA 0.599 5.149 4.550 -0.000 0.000 0.343 156 Y C -1.042 174.754 175.900 -0.174 0.000 0.973 156 Y CA -1.231 56.789 58.100 -0.133 0.000 1.064 156 Y CB 1.393 39.803 38.460 -0.084 0.000 1.207 156 Y HN 0.376 nan 8.280 nan 0.000 0.452 157 V N 9.643 129.161 119.914 -0.660 0.000 2.239 157 V HA 0.217 4.337 4.120 -0.000 0.000 0.267 157 V C -1.917 173.727 176.094 -0.750 0.000 1.056 157 V CA -1.596 60.384 62.300 -0.533 0.000 0.830 157 V CB 0.806 32.424 31.823 -0.342 0.000 1.090 157 V HN 0.757 nan 8.190 nan 0.000 0.459 158 P HA -0.211 nan 4.420 nan 0.000 0.217 158 P C 1.348 178.496 177.300 -0.254 0.000 1.162 158 P CA 1.380 64.241 63.100 -0.397 0.000 0.901 158 P CB 0.369 32.015 31.700 -0.090 0.000 0.793 159 E N -0.745 119.339 120.200 -0.194 0.000 2.219 159 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 159 E C 1.567 178.081 176.600 -0.142 0.000 0.998 159 E CA 1.119 57.439 56.400 -0.132 0.000 0.818 159 E CB -0.557 29.080 29.700 -0.106 0.000 0.741 159 E HN 0.410 nan 8.360 nan 0.000 0.477 160 E N -1.485 118.592 120.200 -0.204 0.000 2.539 160 E HA 0.321 4.671 4.350 -0.000 0.000 0.215 160 E C 0.360 176.846 176.600 -0.189 0.000 0.965 160 E CA 0.445 56.739 56.400 -0.178 0.000 1.019 160 E CB 0.881 30.476 29.700 -0.174 0.000 1.059 160 E HN 0.134 nan 8.360 nan 0.000 0.496 161 A N 1.355 124.008 122.820 -0.279 0.000 2.869 161 A HA -0.198 4.122 4.320 -0.000 0.000 0.280 161 A C 0.187 177.684 177.584 -0.146 0.000 1.458 161 A CA 0.529 52.465 52.037 -0.168 0.000 0.776 161 A CB -2.219 16.762 19.000 -0.030 0.000 1.028 161 A HN 0.300 nan 8.150 nan 0.000 0.547 162 L N 0.096 121.134 121.223 -0.308 0.000 2.264 162 L HA 0.690 5.030 4.340 -0.000 0.000 0.289 162 L C -0.295 176.495 176.870 -0.134 0.000 1.044 162 L CA -0.768 53.952 54.840 -0.201 0.000 0.807 162 L CB 1.185 43.108 42.059 -0.226 0.000 1.192 162 L HN 0.526 nan 8.230 nan 0.000 0.425 163 L N 6.020 127.228 121.223 -0.026 0.000 2.317 163 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 163 L C -0.884 175.928 176.870 -0.095 0.000 1.024 163 L CA -0.097 54.767 54.840 0.041 0.000 0.810 163 L CB 1.463 43.522 42.059 0.000 0.000 1.240 163 L HN 0.518 nan 8.230 nan 0.000 0.427 164 L N 7.345 128.532 121.223 -0.060 0.000 2.502 164 L HA 0.391 4.731 4.340 -0.000 0.000 0.247 164 L C -1.781 175.066 176.870 -0.039 0.000 1.180 164 L CA -1.220 53.570 54.840 -0.084 0.000 0.956 164 L CB 0.998 43.019 42.059 -0.063 0.000 1.282 164 L HN 0.506 nan 8.230 nan 0.000 0.470 165 P HA -0.022 nan 4.420 nan 0.000 0.242 165 P C 0.594 177.807 177.300 -0.145 0.000 1.197 165 P CA 0.459 63.271 63.100 -0.479 0.000 0.765 165 P CB 0.307 31.606 31.700 -0.668 0.000 0.936 166 N N 0.005 118.687 118.700 -0.030 0.000 1.347 166 N HA -0.246 4.494 4.740 -0.000 0.000 0.148 166 N C 0.839 176.315 175.510 -0.056 0.000 0.780 166 N CA 2.268 55.284 53.050 -0.056 0.000 1.015 166 N CB -1.710 36.760 38.487 -0.030 0.000 1.262 166 N HN -0.154 nan 8.380 nan 0.000 0.496 167 D N 0.215 120.609 120.400 -0.011 0.000 2.144 167 D HA 0.070 4.710 4.640 -0.000 0.000 0.199 167 D C 0.547 176.950 176.300 0.172 0.000 0.984 167 D CA 1.411 55.511 54.000 0.166 0.000 0.834 167 D CB -0.858 40.137 40.800 0.324 0.000 0.955 167 D HN 0.663 nan 8.370 nan 0.000 0.465 168 A N -0.384 122.496 122.820 0.100 0.000 2.540 168 A HA 0.190 4.510 4.320 -0.000 0.000 0.239 168 A C 0.024 177.569 177.584 -0.065 0.000 1.061 168 A CA -0.054 51.970 52.037 -0.022 0.000 0.758 168 A CB -0.389 18.503 19.000 -0.180 0.000 0.991 168 A HN 0.283 nan 8.150 nan 0.000 0.502 169 F N -0.661 119.304 119.950 0.024 0.000 2.656 169 F HA -0.212 4.315 4.527 -0.000 0.000 0.381 169 F C 1.286 177.142 175.800 0.092 0.000 0.603 169 F CA 0.882 58.785 58.000 -0.162 0.000 1.335 169 F CB -1.762 37.032 39.000 -0.342 0.000 1.836 169 F HN 0.933 nan 8.300 nan 0.000 0.290 170 G N -0.381 108.385 108.800 -0.055 0.000 2.580 170 G HA2 0.605 4.565 3.960 -0.000 0.000 0.278 170 G HA3 0.605 4.565 3.960 -0.000 0.000 0.278 170 G C -0.559 173.931 174.900 -0.683 0.000 1.212 170 G CA -0.275 44.614 45.100 -0.352 0.000 0.939 170 G HN 0.173 nan 8.290 nan 0.000 0.513 171 Q N -0.797 118.682 119.800 -0.536 0.000 2.309 171 Q HA 0.296 4.636 4.340 -0.000 0.000 0.273 171 Q C -1.231 174.581 176.000 -0.315 0.000 1.040 171 Q CA -0.771 54.844 55.803 -0.313 0.000 0.834 171 Q CB 1.787 30.496 28.738 -0.048 0.000 1.345 171 Q HN 0.558 nan 8.270 nan 0.000 0.414 172 H N 2.593 121.604 119.070 -0.099 0.000 3.067 172 H HA 0.400 4.956 4.556 -0.000 0.000 0.265 172 H C -0.692 174.528 175.328 -0.180 0.000 1.234 172 H CA 0.129 56.036 56.048 -0.234 0.000 1.452 172 H CB 0.296 29.890 29.762 -0.280 0.000 1.527 172 H HN 0.456 nan 8.280 nan 0.000 0.486 173 I N 2.123 122.611 120.570 -0.136 0.000 2.710 173 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 173 I C -1.120 174.820 176.117 -0.294 0.000 1.318 173 I CA -0.547 60.658 61.300 -0.159 0.000 1.045 173 I CB 1.816 39.748 38.000 -0.113 0.000 1.307 173 I HN 0.396 nan 8.210 nan 0.000 0.424 174 A N 5.611 128.222 122.820 -0.347 0.000 2.260 174 A HA 0.845 5.165 4.320 -0.000 0.000 0.308 174 A C -0.196 176.996 177.584 -0.653 0.000 1.254 174 A CA -0.164 51.478 52.037 -0.659 0.000 0.874 174 A CB 0.446 18.939 19.000 -0.846 0.000 1.153 174 A HN 0.775 nan 8.150 nan 0.000 0.527 175 T N -1.258 112.905 114.554 -0.652 0.000 2.868 175 T HA 0.491 4.841 4.350 -0.000 0.000 0.306 175 T C 0.617 175.195 174.700 -0.204 0.000 1.224 175 T CA 0.153 62.088 62.100 -0.276 0.000 1.012 175 T CB 1.465 70.219 68.868 -0.190 0.000 1.221 175 T HN 0.863 nan 8.240 nan 0.000 0.499 176 S N 0.048 115.821 115.700 0.122 0.000 2.524 176 S HA 0.210 4.680 4.470 -0.000 0.000 0.216 176 S C 0.590 175.167 174.600 -0.039 0.000 0.987 176 S CA -0.194 58.095 58.200 0.148 0.000 0.909 176 S CB -0.086 63.279 63.200 0.275 0.000 0.781 176 S HN 0.645 nan 8.310 nan 0.000 0.521 177 V N 2.508 122.368 119.914 -0.089 0.000 2.567 177 V HA 0.497 4.617 4.120 -0.000 0.000 0.289 177 V C 0.725 176.632 176.094 -0.311 0.000 1.049 177 V CA -0.596 61.630 62.300 -0.124 0.000 0.969 177 V CB 1.503 33.289 31.823 -0.063 0.000 0.995 177 V HN 0.377 nan 8.190 nan 0.000 0.471 178 R N 3.457 123.723 120.500 -0.392 0.000 2.335 178 R HA 0.239 4.579 4.340 -0.000 0.000 0.210 178 R C -0.685 175.009 176.300 -1.011 0.000 0.892 178 R CA 0.274 55.877 56.100 -0.828 0.000 1.048 178 R CB 0.438 30.051 30.300 -1.145 0.000 1.067 178 R HN 0.511 nan 8.270 nan 0.000 0.524 179 F N 1.403 121.212 119.950 -0.235 0.000 2.522 179 F HA 0.135 4.662 4.527 -0.000 0.000 0.324 179 F C 1.404 177.066 175.800 -0.230 0.000 1.077 179 F CA -1.272 56.598 58.000 -0.217 0.000 0.944 179 F CB 1.135 40.053 39.000 -0.137 0.000 1.175 179 F HN -0.095 nan 8.300 nan 0.000 0.468 180 D N 0.106 120.433 120.400 -0.121 0.000 2.271 180 D HA -0.224 4.416 4.640 -0.000 0.000 0.207 180 D C 0.953 177.237 176.300 -0.028 0.000 0.983 180 D CA 1.482 55.374 54.000 -0.180 0.000 0.878 180 D CB -0.549 40.139 40.800 -0.187 0.000 0.920 180 D HN 0.674 nan 8.370 nan 0.000 0.479 181 D N -0.154 120.269 120.400 0.038 0.000 2.340 181 D HA -0.101 4.539 4.640 -0.000 0.000 0.220 181 D C 0.848 177.162 176.300 0.023 0.000 1.039 181 D CA 0.099 54.118 54.000 0.032 0.000 0.866 181 D CB -0.252 40.562 40.800 0.024 0.000 0.913 181 D HN 0.348 nan 8.370 nan 0.000 0.523 182 Q N 0.245 120.057 119.800 0.020 0.000 2.155 182 Q HA 0.303 4.643 4.340 -0.000 0.000 0.220 182 Q C -0.460 175.533 176.000 -0.012 0.000 0.819 182 Q CA -0.139 55.671 55.803 0.013 0.000 1.032 182 Q CB 2.058 30.815 28.738 0.032 0.000 1.151 182 Q HN 0.042 nan 8.270 nan 0.000 0.487 183 V N 0.108 120.008 119.914 -0.024 0.000 3.114 183 V HA 0.167 4.287 4.120 -0.000 0.000 0.308 183 V C -0.643 175.449 176.094 -0.004 0.000 1.168 183 V CA -1.095 61.186 62.300 -0.030 0.000 1.015 183 V CB 2.453 34.227 31.823 -0.081 0.000 1.050 183 V HN 0.125 nan 8.190 nan 0.000 0.433 184 D N 1.661 122.067 120.400 0.010 0.000 2.450 184 D HA 0.173 4.813 4.640 -0.000 0.000 0.247 184 D C 1.058 177.388 176.300 0.051 0.000 1.162 184 D CA 0.668 54.687 54.000 0.031 0.000 0.879 184 D CB 2.042 42.864 40.800 0.036 0.000 1.163 184 D HN 0.692 nan 8.370 nan 0.000 0.472 185 A N 4.072 126.932 122.820 0.066 0.000 1.883 185 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 185 A C 2.034 179.690 177.584 0.121 0.000 1.186 185 A CA 2.000 54.098 52.037 0.102 0.000 0.624 185 A CB -0.828 18.228 19.000 0.092 0.000 0.822 185 A HN 0.688 nan 8.150 nan 0.000 0.444 186 G N -0.881 107.977 108.800 0.098 0.000 2.408 186 G HA2 0.006 3.966 3.960 -0.000 0.000 0.217 186 G HA3 0.006 3.966 3.960 -0.000 0.000 0.217 186 G C 1.390 176.359 174.900 0.114 0.000 1.150 186 G CA 1.052 46.215 45.100 0.106 0.000 0.776 186 G HN 0.353 nan 8.290 nan 0.000 0.542 187 L N 0.187 121.465 121.223 0.092 0.000 2.072 187 L HA 0.212 4.552 4.340 -0.000 0.000 0.205 187 L C 2.536 179.468 176.870 0.103 0.000 1.079 187 L CA 0.918 55.810 54.840 0.087 0.000 0.752 187 L CB -0.359 41.736 42.059 0.060 0.000 0.906 187 L HN 0.196 nan 8.230 nan 0.000 0.436 188 I N -1.356 119.273 120.570 0.099 0.000 2.761 188 I HA -0.249 3.921 4.170 -0.000 0.000 0.261 188 I C 2.260 178.529 176.117 0.253 0.000 1.198 188 I CA 0.531 61.895 61.300 0.106 0.000 1.482 188 I CB 0.241 38.241 38.000 -0.001 0.000 1.100 188 I HN 0.305 nan 8.210 nan 0.000 0.445 189 M N 0.400 120.174 119.600 0.290 0.000 2.349 189 M HA -0.157 4.323 4.480 -0.000 0.000 0.266 189 M C 1.521 178.026 176.300 0.341 0.000 1.076 189 M CA 1.773 57.298 55.300 0.375 0.000 1.126 189 M CB -0.357 32.423 32.600 0.300 0.000 1.392 189 M HN 0.152 nan 8.290 nan 0.000 0.440 190 D N -0.494 120.045 120.400 0.232 0.000 2.162 190 D HA -0.127 4.513 4.640 -0.000 0.000 0.203 190 D C 1.718 178.120 176.300 0.169 0.000 0.967 190 D CA 1.056 55.161 54.000 0.174 0.000 0.840 190 D CB 0.127 41.004 40.800 0.128 0.000 0.972 190 D HN 0.310 nan 8.370 nan 0.000 0.482 191 E N 0.257 120.567 120.200 0.183 0.000 2.110 191 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 191 E C 2.081 178.845 176.600 0.273 0.000 0.988 191 E CA 0.922 57.437 56.400 0.192 0.000 0.804 191 E CB -0.381 29.403 29.700 0.140 0.000 0.745 191 E HN 0.387 nan 8.360 nan 0.000 0.458 192 A N 1.420 124.443 122.820 0.338 0.000 1.930 192 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 192 A C 2.396 180.236 177.584 0.427 0.000 1.175 192 A CA 1.844 54.169 52.037 0.479 0.000 0.627 192 A CB -0.422 18.976 19.000 0.663 0.000 0.815 192 A HN 0.260 nan 8.150 nan 0.000 0.443 193 A N -0.317 122.615 122.820 0.187 0.000 1.929 193 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 193 A C 2.109 179.599 177.584 -0.155 0.000 1.176 193 A CA 1.782 53.596 52.037 -0.370 0.000 0.628 193 A CB -0.389 18.387 19.000 -0.373 0.000 0.816 193 A HN 0.532 nan 8.150 nan 0.000 0.444 194 K N -1.797 118.631 120.400 0.047 0.000 2.097 194 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 194 K C 1.850 178.593 176.600 0.238 0.000 1.049 194 K CA 1.585 57.911 56.287 0.065 0.000 0.933 194 K CB -0.335 32.214 32.500 0.082 0.000 0.717 194 K HN 0.538 nan 8.250 nan 0.000 0.442 195 Y N 0.016 120.472 120.300 0.259 0.000 2.133 195 Y HA -0.299 4.251 4.550 -0.000 0.000 0.287 195 Y C 2.175 178.177 175.900 0.170 0.000 1.134 195 Y CA 2.059 60.337 58.100 0.297 0.000 1.133 195 Y CB -0.516 38.062 38.460 0.196 0.000 0.987 195 Y HN 0.153 nan 8.280 nan 0.000 0.502 196 Y N 0.186 120.591 120.300 0.175 0.000 2.128 196 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 196 Y C 2.483 178.292 175.900 -0.151 0.000 1.154 196 Y CA 1.918 59.999 58.100 -0.032 0.000 1.149 196 Y CB -0.775 37.578 38.460 -0.177 0.000 0.976 196 Y HN 0.185 nan 8.280 nan 0.000 0.505 197 A N 0.368 123.192 122.820 0.007 0.000 1.940 197 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 197 A C 1.952 179.464 177.584 -0.120 0.000 1.176 197 A CA 2.086 54.078 52.037 -0.075 0.000 0.631 197 A CB -0.662 18.255 19.000 -0.138 0.000 0.814 197 A HN 0.660 nan 8.150 nan 0.000 0.446 198 N N -1.361 117.289 118.700 -0.083 0.000 2.392 198 N HA 0.125 4.865 4.740 -0.000 0.000 0.177 198 N C 1.196 176.650 175.510 -0.094 0.000 1.066 198 N CA 0.963 53.976 53.050 -0.062 0.000 0.895 198 N CB 0.220 38.715 38.487 0.014 0.000 0.988 198 N HN 0.501 nan 8.380 nan 0.000 0.457 199 I N -0.195 120.249 120.570 -0.211 0.000 3.443 199 I HA 0.048 4.218 4.170 -0.000 0.000 0.277 199 I C 1.689 177.653 176.117 -0.254 0.000 1.169 199 I CA 0.370 61.505 61.300 -0.276 0.000 1.419 199 I CB 0.201 37.903 38.000 -0.497 0.000 1.331 199 I HN -0.129 nan 8.210 nan 0.000 0.458 200 L N -0.164 120.814 121.223 -0.408 0.000 2.529 200 L HA 0.128 4.468 4.340 -0.000 0.000 0.223 200 L C 2.337 178.855 176.870 -0.586 0.000 1.113 200 L CA 0.305 54.864 54.840 -0.469 0.000 0.861 200 L CB -0.276 41.273 42.059 -0.850 0.000 1.012 200 L HN 0.267 nan 8.230 nan 0.000 0.461 201 M N 1.037 120.327 119.600 -0.516 0.000 2.089 201 M HA -0.203 4.277 4.480 -0.000 0.000 0.257 201 M C -0.642 175.480 176.300 -0.296 0.000 1.071 201 M CA 2.461 57.600 55.300 -0.268 0.000 1.096 201 M CB -0.708 31.787 32.600 -0.174 0.000 1.330 201 M HN 0.044 nan 8.290 nan 0.000 0.403 202 P HA -0.103 nan 4.420 nan 0.000 0.222 202 P C 0.076 176.991 177.300 -0.641 0.000 1.147 202 P CA 1.244 63.921 63.100 -0.704 0.000 0.790 202 P CB -0.121 30.916 31.700 -1.107 0.000 0.780 203 F N -2.070 117.861 119.950 -0.031 0.000 2.855 203 F HA 0.317 4.844 4.527 -0.000 0.000 0.317 203 F C 1.693 177.516 175.800 0.038 0.000 1.169 203 F CA -0.262 57.742 58.000 0.006 0.000 1.299 203 F CB -0.903 38.103 39.000 0.010 0.000 0.962 203 F HN -0.258 nan 8.300 nan 0.000 0.506 204 S N 0.381 116.169 115.700 0.147 0.000 2.400 204 S HA -0.181 4.289 4.470 -0.000 0.000 0.232 204 S C 2.041 176.747 174.600 0.178 0.000 1.025 204 S CA 1.329 59.652 58.200 0.204 0.000 0.993 204 S CB -0.150 63.162 63.200 0.186 0.000 0.808 204 S HN 0.457 nan 8.310 nan 0.000 0.478 205 N N 1.425 120.211 118.700 0.143 0.000 2.244 205 N HA 0.059 4.799 4.740 -0.000 0.000 0.183 205 N C 1.583 177.167 175.510 0.124 0.000 1.016 205 N CA 0.720 53.840 53.050 0.117 0.000 0.866 205 N CB -0.353 38.189 38.487 0.092 0.000 0.980 205 N HN 0.369 nan 8.380 nan 0.000 0.430 206 L N 0.628 121.943 121.223 0.154 0.000 2.156 206 L HA -0.028 4.311 4.340 -0.000 0.000 0.208 206 L C 2.048 179.003 176.870 0.141 0.000 1.095 206 L CA 0.445 55.361 54.840 0.128 0.000 0.770 206 L CB -0.202 41.930 42.059 0.122 0.000 0.914 206 L HN 0.083 nan 8.230 nan 0.000 0.439 207 I N -0.093 120.593 120.570 0.192 0.000 2.179 207 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 207 I C 2.526 178.757 176.117 0.191 0.000 1.088 207 I CA 1.684 63.121 61.300 0.228 0.000 1.357 207 I CB -1.364 36.820 38.000 0.308 0.000 1.051 207 I HN 0.277 nan 8.210 nan 0.000 0.409 208 T N 1.114 115.761 114.554 0.155 0.000 2.674 208 T HA -0.189 4.161 4.350 -0.000 0.000 0.265 208 T C 1.962 176.718 174.700 0.094 0.000 1.039 208 T CA 1.345 63.514 62.100 0.115 0.000 1.150 208 T CB -0.198 68.724 68.868 0.090 0.000 0.864 208 T HN 0.296 nan 8.240 nan 0.000 0.427 209 K N 0.879 121.329 120.400 0.084 0.000 2.020 209 K HA -0.160 4.160 4.320 -0.000 0.000 0.212 209 K C 2.431 179.067 176.600 0.060 0.000 1.050 209 K CA 1.544 57.867 56.287 0.060 0.000 0.929 209 K CB -0.176 32.354 32.500 0.050 0.000 0.714 209 K HN 0.127 nan 8.250 nan 0.000 0.443 210 K N 1.341 121.787 120.400 0.077 0.000 2.097 210 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 210 K C 1.897 178.566 176.600 0.115 0.000 1.049 210 K CA 1.056 57.390 56.287 0.078 0.000 0.933 210 K CB -0.133 32.426 32.500 0.100 0.000 0.717 210 K HN 0.057 nan 8.250 nan 0.000 0.442 211 L N 0.527 121.836 121.223 0.144 0.000 2.083 211 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 211 L C 1.745 178.660 176.870 0.074 0.000 1.083 211 L CA 1.253 56.176 54.840 0.138 0.000 0.752 211 L CB -0.475 41.674 42.059 0.150 0.000 0.899 211 L HN 0.285 nan 8.230 nan 0.000 0.433 212 D N -0.239 120.195 120.400 0.057 0.000 2.097 212 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 212 D C 1.933 178.244 176.300 0.018 0.000 0.984 212 D CA 1.182 55.200 54.000 0.031 0.000 0.826 212 D CB -0.096 40.722 40.800 0.030 0.000 0.973 212 D HN 0.357 nan 8.370 nan 0.000 0.460 213 E N 0.660 120.871 120.200 0.019 0.000 2.065 213 E HA -0.207 4.143 4.350 -0.000 0.000 0.201 213 E C 2.270 178.864 176.600 -0.009 0.000 1.016 213 E CA 1.050 57.452 56.400 0.002 0.000 0.818 213 E CB -0.258 29.441 29.700 -0.002 0.000 0.749 213 E HN 0.224 nan 8.360 nan 0.000 0.453 214 I N 0.677 121.248 120.570 0.001 0.000 2.361 214 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 214 I C 2.716 178.809 176.117 -0.040 0.000 1.133 214 I CA 1.208 62.492 61.300 -0.027 0.000 1.413 214 I CB -0.208 37.798 38.000 0.011 0.000 1.073 214 I HN 0.268 nan 8.210 nan 0.000 0.424 215 Q N 1.472 121.262 119.800 -0.016 0.000 2.046 215 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 215 Q C 2.021 178.007 176.000 -0.023 0.000 0.975 215 Q CA 1.807 57.598 55.803 -0.020 0.000 0.836 215 Q CB -0.069 28.666 28.738 -0.007 0.000 0.896 215 Q HN 0.289 nan 8.270 nan 0.000 0.428 216 K N -0.012 120.378 120.400 -0.017 0.000 1.978 216 K HA -0.113 4.207 4.320 -0.000 0.000 0.214 216 K C 2.043 178.628 176.600 -0.024 0.000 1.049 216 K CA 1.812 58.090 56.287 -0.016 0.000 0.939 216 K CB -0.437 32.057 32.500 -0.011 0.000 0.721 216 K HN 0.246 nan 8.250 nan 0.000 0.441 217 I N 1.457 122.008 120.570 -0.032 0.000 2.597 217 I HA -0.307 3.863 4.170 -0.000 0.000 0.262 217 I C 0.435 176.524 176.117 -0.047 0.000 1.194 217 I CA 0.803 62.078 61.300 -0.042 0.000 1.437 217 I CB -0.686 37.275 38.000 -0.064 0.000 1.096 217 I HN 0.448 nan 8.210 nan 0.000 0.451 218 N N 1.272 119.944 118.700 -0.046 0.000 2.727 218 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 218 N C -0.042 175.433 175.510 -0.058 0.000 1.048 218 N CA -0.277 52.747 53.050 -0.044 0.000 0.714 218 N CB -0.626 37.845 38.487 -0.027 0.000 0.959 218 N HN 0.302 nan 8.380 nan 0.000 0.544 219 L N 0.965 122.124 121.223 -0.107 0.000 2.540 219 L HA 0.120 4.460 4.340 -0.000 0.000 0.276 219 L C 1.069 177.891 176.870 -0.079 0.000 1.212 219 L CA 0.141 54.878 54.840 -0.172 0.000 0.893 219 L CB 0.473 42.316 42.059 -0.361 0.000 1.138 219 L HN 0.241 nan 8.230 nan 0.000 0.491 220 A N 6.981 129.818 122.820 0.028 0.000 2.310 220 A HA 0.498 4.818 4.320 -0.000 0.000 0.300 220 A C -0.186 177.472 177.584 0.123 0.000 1.269 220 A CA -0.350 51.724 52.037 0.061 0.000 0.909 220 A CB -0.197 18.847 19.000 0.072 0.000 1.144 220 A HN 0.663 nan 8.150 nan 0.000 0.540 221 I N 3.322 123.911 120.570 0.031 0.000 2.330 221 I HA 0.216 4.386 4.170 -0.000 0.000 0.286 221 I C 0.708 176.811 176.117 -0.023 0.000 1.025 221 I CA -0.114 61.198 61.300 0.021 0.000 1.197 221 I CB 1.579 39.531 38.000 -0.079 0.000 1.358 221 I HN 0.777 nan 8.210 nan 0.000 0.467 222 K N 2.956 123.347 120.400 -0.015 0.000 2.354 222 K HA 0.231 4.551 4.320 -0.000 0.000 0.194 222 K C -0.104 176.475 176.600 -0.035 0.000 1.045 222 K CA 0.505 56.772 56.287 -0.033 0.000 1.026 222 K CB 0.733 33.211 32.500 -0.037 0.000 0.866 222 K HN 0.505 nan 8.250 nan 0.000 0.530 223 T N 0.677 115.206 114.554 -0.041 0.000 2.982 223 T HA 0.433 4.783 4.350 -0.000 0.000 0.321 223 T C -1.197 173.467 174.700 -0.060 0.000 1.229 223 T CA -0.606 61.478 62.100 -0.026 0.000 1.044 223 T CB 1.903 70.755 68.868 -0.028 0.000 1.184 223 T HN -0.059 nan 8.240 nan 0.000 0.477 224 I N 2.224 122.780 120.570 -0.024 0.000 2.418 224 I HA 0.647 4.817 4.170 -0.000 0.000 0.287 224 I C -0.201 175.911 176.117 -0.008 0.000 1.008 224 I CA -1.058 60.196 61.300 -0.077 0.000 1.104 224 I CB 1.710 39.595 38.000 -0.191 0.000 1.264 224 I HN 0.741 nan 8.210 nan 0.000 0.438 225 A N 8.518 131.266 122.820 -0.120 0.000 2.399 225 A HA 0.728 5.048 4.320 -0.000 0.000 0.327 225 A C -2.663 174.901 177.584 -0.034 0.000 1.367 225 A CA -1.485 50.458 52.037 -0.156 0.000 0.842 225 A CB 0.229 18.887 19.000 -0.570 0.000 1.142 225 A HN 0.319 nan 8.150 nan 0.000 0.495 226 P HA 0.153 nan 4.420 nan 0.000 0.275 226 P C 1.019 178.385 177.300 0.109 0.000 1.266 226 P CA -0.163 62.982 63.100 0.074 0.000 0.793 226 P CB 0.752 32.492 31.700 0.066 0.000 1.074 227 S N -2.080 113.610 115.700 -0.017 0.000 2.575 227 S HA 0.074 4.544 4.470 -0.000 0.000 0.215 227 S C 0.262 174.701 174.600 -0.268 0.000 0.966 227 S CA 0.363 58.493 58.200 -0.116 0.000 0.911 227 S CB -0.674 62.298 63.200 -0.379 0.000 0.780 227 S HN 0.396 nan 8.310 nan 0.000 0.514 228 H N 0.178 119.220 119.070 -0.047 0.000 2.856 228 H HA 0.563 5.119 4.556 -0.000 0.000 0.355 228 H C 0.786 175.939 175.328 -0.292 0.000 1.079 228 H CA 0.079 56.002 56.048 -0.209 0.000 1.240 228 H CB 1.273 30.800 29.762 -0.391 0.000 1.701 228 H HN 0.415 nan 8.280 nan 0.000 0.527 229 G N 1.940 110.630 108.800 -0.184 0.000 2.527 229 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.227 229 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.227 229 G C -0.544 174.132 174.900 -0.374 0.000 1.291 229 G CA -0.465 44.462 45.100 -0.288 0.000 0.904 229 G HN 0.481 nan 8.290 nan 0.000 0.577 230 I N 1.271 121.565 120.570 -0.460 0.000 2.696 230 I HA 0.347 4.517 4.170 -0.000 0.000 0.284 230 I C 1.019 176.739 176.117 -0.662 0.000 1.129 230 I CA -0.565 60.376 61.300 -0.598 0.000 1.410 230 I CB 0.848 38.453 38.000 -0.658 0.000 1.399 230 I HN 0.416 nan 8.210 nan 0.000 0.579 231 I N 6.362 126.572 120.570 -0.600 0.000 2.325 231 I HA 0.020 4.190 4.170 -0.000 0.000 0.291 231 I C -0.754 175.190 176.117 -0.288 0.000 1.019 231 I CA -0.467 60.603 61.300 -0.384 0.000 1.302 231 I CB 0.212 38.018 38.000 -0.323 0.000 1.401 231 I HN 0.580 nan 8.210 nan 0.000 0.485 232 W N 6.932 128.196 121.300 -0.060 0.000 2.351 232 W HA 0.247 4.907 4.660 -0.000 0.000 0.421 232 W C 1.621 178.128 176.519 -0.021 0.000 1.000 232 W CA -0.513 56.802 57.345 -0.050 0.000 1.610 232 W CB 0.028 29.417 29.460 -0.119 0.000 1.700 232 W HN 0.524 nan 8.180 nan 0.000 0.351 233 R N 1.793 122.414 120.500 0.203 0.000 2.225 233 R HA 0.038 4.378 4.340 -0.000 0.000 0.194 233 R C 1.536 177.876 176.300 0.066 0.000 0.957 233 R CA 0.689 56.868 56.100 0.132 0.000 1.042 233 R CB 0.132 30.529 30.300 0.163 0.000 1.004 233 R HN 0.291 nan 8.270 nan 0.000 0.509 234 K N 0.421 120.873 120.400 0.086 0.000 2.242 234 K HA 0.003 4.323 4.320 -0.000 0.000 0.200 234 K C -0.491 176.143 176.600 0.057 0.000 1.050 234 K CA 1.060 57.376 56.287 0.048 0.000 0.981 234 K CB 0.482 33.008 32.500 0.043 0.000 0.795 234 K HN 0.020 nan 8.250 nan 0.000 0.477 235 D N -0.796 119.669 120.400 0.108 0.000 2.668 235 D HA 0.219 4.859 4.640 -0.000 0.000 0.247 235 D C -2.421 173.899 176.300 0.034 0.000 1.268 235 D CA -1.552 52.485 54.000 0.063 0.000 0.842 235 D CB 1.330 42.170 40.800 0.067 0.000 1.399 235 D HN -0.128 nan 8.370 nan 0.000 0.530 236 P HA 0.094 nan 4.420 nan 0.000 0.225 236 P C 1.486 178.605 177.300 -0.302 0.000 1.156 236 P CA 0.536 63.514 63.100 -0.203 0.000 0.787 236 P CB 0.471 32.061 31.700 -0.183 0.000 0.802 237 G N 0.420 109.107 108.800 -0.188 0.000 2.446 237 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 237 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 237 G C 1.733 176.504 174.900 -0.215 0.000 1.168 237 G CA 0.633 45.625 45.100 -0.179 0.000 0.771 237 G HN 0.192 nan 8.290 nan 0.000 0.551 238 R N -0.436 119.944 120.500 -0.199 0.000 2.094 238 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 238 R C 2.400 178.493 176.300 -0.345 0.000 1.137 238 R CA 1.509 57.484 56.100 -0.209 0.000 0.943 238 R CB -0.363 29.865 30.300 -0.120 0.000 0.850 238 R HN 0.300 nan 8.270 nan 0.000 0.433 239 I N 1.137 121.356 120.570 -0.584 0.000 2.493 239 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 239 I C 2.003 177.864 176.117 -0.426 0.000 1.160 239 I CA 1.066 61.934 61.300 -0.720 0.000 1.445 239 I CB -0.526 36.528 38.000 -1.577 0.000 1.086 239 I HN 0.286 nan 8.210 nan 0.000 0.433 240 I N 0.450 120.788 120.570 -0.386 0.000 2.233 240 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 240 I C 2.254 178.297 176.117 -0.122 0.000 1.093 240 I CA 1.110 62.297 61.300 -0.187 0.000 1.380 240 I CB -0.831 37.031 38.000 -0.229 0.000 1.067 240 I HN 0.264 nan 8.210 nan 0.000 0.413 241 E N 1.350 121.437 120.200 -0.188 0.000 2.077 241 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 241 E C 2.341 178.767 176.600 -0.289 0.000 0.989 241 E CA 1.384 57.673 56.400 -0.183 0.000 0.800 241 E CB -0.169 29.430 29.700 -0.168 0.000 0.746 241 E HN 0.484 nan 8.360 nan 0.000 0.452 242 A N 0.871 123.434 122.820 -0.427 0.000 1.877 242 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 242 A C 1.914 178.870 177.584 -1.047 0.000 1.186 242 A CA 1.338 52.842 52.037 -0.889 0.000 0.620 242 A CB -0.845 17.532 19.000 -1.038 0.000 0.822 242 A HN 0.243 nan 8.150 nan 0.000 0.443 243 Y N 0.031 119.900 120.300 -0.719 0.000 2.207 243 Y HA -0.129 4.421 4.550 -0.000 0.000 0.287 243 Y C 2.900 178.643 175.900 -0.262 0.000 1.156 243 Y CA 0.547 58.401 58.100 -0.411 0.000 1.182 243 Y CB -0.720 37.688 38.460 -0.087 0.000 0.979 243 Y HN 0.348 nan 8.280 nan 0.000 0.521 244 A N 0.034 122.810 122.820 -0.073 0.000 1.873 244 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 244 A C 2.340 179.864 177.584 -0.100 0.000 1.186 244 A CA 1.709 53.719 52.037 -0.045 0.000 0.616 244 A CB -0.537 18.437 19.000 -0.042 0.000 0.823 244 A HN 0.398 nan 8.150 nan 0.000 0.442 245 R N -1.366 119.005 120.500 -0.215 0.000 2.073 245 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 245 R C 2.073 178.329 176.300 -0.072 0.000 1.134 245 R CA 1.655 57.654 56.100 -0.168 0.000 0.952 245 R CB -0.348 29.805 30.300 -0.245 0.000 0.850 245 R HN 0.741 nan 8.270 nan 0.000 0.433 246 W N 0.261 121.427 121.300 -0.222 0.000 2.388 246 W HA 0.046 4.706 4.660 -0.000 0.000 0.294 246 W C 2.330 178.724 176.519 -0.208 0.000 1.212 246 W CA 0.557 57.704 57.345 -0.331 0.000 1.271 246 W CB -0.940 28.041 29.460 -0.799 0.000 1.126 246 W HN 0.202 nan 8.180 nan 0.000 0.535 247 A N 0.019 122.865 122.820 0.044 0.000 1.968 247 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 247 A C 1.986 179.636 177.584 0.110 0.000 1.169 247 A CA 1.671 53.802 52.037 0.157 0.000 0.638 247 A CB -0.770 18.340 19.000 0.183 0.000 0.812 247 A HN 0.338 nan 8.150 nan 0.000 0.446 248 E N -0.983 119.256 120.200 0.066 0.000 2.077 248 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 248 E C 1.285 177.920 176.600 0.058 0.000 0.989 248 E CA 1.002 57.433 56.400 0.052 0.000 0.800 248 E CB -0.255 29.461 29.700 0.027 0.000 0.746 248 E HN 0.765 nan 8.360 nan 0.000 0.452 249 G N 0.995 109.837 108.800 0.070 0.000 2.137 249 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.237 249 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.237 249 G C 0.575 175.507 174.900 0.052 0.000 1.002 249 G CA 0.637 45.778 45.100 0.068 0.000 0.702 249 G HN 0.423 nan 8.290 nan 0.000 0.515 250 Q N -0.210 119.618 119.800 0.047 0.000 2.096 250 Q HA 0.246 4.586 4.340 -0.000 0.000 0.204 250 Q C 1.860 177.883 176.000 0.039 0.000 0.982 250 Q CA 2.248 58.073 55.803 0.035 0.000 0.850 250 Q CB -0.217 28.538 28.738 0.028 0.000 0.901 250 Q HN 2.059 nan 8.270 nan 0.000 0.422 251 G N 0.233 109.065 108.800 0.054 0.000 2.725 251 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 251 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 251 G C -1.139 173.789 174.900 0.047 0.000 1.357 251 G CA -0.078 45.054 45.100 0.053 0.000 0.866 251 G HN 0.289 nan 8.290 nan 0.000 0.548 252 K N -0.737 119.688 120.400 0.041 0.000 2.466 252 K HA 0.719 5.039 4.320 -0.000 0.000 0.260 252 K C 0.161 176.774 176.600 0.022 0.000 1.011 252 K CA -0.424 55.883 56.287 0.034 0.000 0.871 252 K CB 2.229 34.753 32.500 0.041 0.000 1.404 252 K HN 1.292 nan 8.250 nan 0.000 0.450 253 A N 2.114 124.943 122.820 0.015 0.000 3.052 253 A HA 0.035 4.355 4.320 -0.000 0.000 0.266 253 A C -0.107 177.478 177.584 0.003 0.000 1.855 253 A CA 0.577 52.617 52.037 0.005 0.000 1.473 253 A CB -0.646 18.354 19.000 0.001 0.000 1.038 253 A HN 0.466 nan 8.150 nan 0.000 0.619 254 K N 0.619 121.024 120.400 0.007 0.000 2.469 254 K HA 0.743 5.063 4.320 -0.000 0.000 0.254 254 K C -1.389 175.216 176.600 0.009 0.000 0.939 254 K CA -0.456 55.836 56.287 0.007 0.000 0.812 254 K CB 2.158 34.669 32.500 0.019 0.000 1.301 254 K HN 0.455 nan 8.250 nan 0.000 0.433 255 A N 2.548 125.371 122.820 0.006 0.000 2.449 255 A HA 0.593 4.913 4.320 -0.000 0.000 0.302 255 A C -1.459 176.146 177.584 0.034 0.000 1.048 255 A CA -0.665 51.381 52.037 0.016 0.000 0.708 255 A CB 1.773 20.771 19.000 -0.003 0.000 1.274 255 A HN 0.336 nan 8.150 nan 0.000 0.410 256 V N 2.734 122.691 119.914 0.072 0.000 2.417 256 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 256 V C -0.867 175.320 176.094 0.155 0.000 1.024 256 V CA -0.202 62.178 62.300 0.133 0.000 0.861 256 V CB 1.283 33.223 31.823 0.194 0.000 0.985 256 V HN 0.685 nan 8.190 nan 0.000 0.436 257 I N 4.598 125.275 120.570 0.178 0.000 2.382 257 I HA 0.698 4.868 4.170 -0.000 0.000 0.286 257 I C 0.297 176.629 176.117 0.358 0.000 1.002 257 I CA -0.018 61.429 61.300 0.245 0.000 1.135 257 I CB 1.721 39.834 38.000 0.189 0.000 1.288 257 I HN 0.660 nan 8.210 nan 0.000 0.448 258 A N 6.760 129.783 122.820 0.339 0.000 2.342 258 A HA 0.920 5.240 4.320 -0.000 0.000 0.323 258 A C -1.060 176.686 177.584 0.269 0.000 1.125 258 A CA -0.370 51.842 52.037 0.292 0.000 0.785 258 A CB 0.818 19.906 19.000 0.147 0.000 1.221 258 A HN 0.758 nan 8.150 nan 0.000 0.463 259 Y N -0.478 119.868 120.300 0.077 0.000 2.895 259 Y HA 0.809 5.359 4.550 -0.000 0.000 0.339 259 Y C -1.619 174.288 175.900 0.012 0.000 1.363 259 Y CA -1.036 57.061 58.100 -0.005 0.000 1.085 259 Y CB 0.821 39.311 38.460 0.051 0.000 1.500 259 Y HN 0.560 nan 8.280 nan 0.000 0.442 260 D N -0.539 119.776 120.400 -0.142 0.000 2.653 260 D HA 0.546 5.186 4.640 -0.000 0.000 0.258 260 D C -1.567 174.813 176.300 0.134 0.000 1.252 260 D CA 0.186 54.075 54.000 -0.185 0.000 0.777 260 D CB 2.660 43.341 40.800 -0.199 0.000 1.339 260 D HN 0.985 nan 8.370 nan 0.000 0.422 261 T N -1.907 112.707 114.554 0.099 0.000 2.812 261 T HA 0.560 4.910 4.350 -0.000 0.000 0.294 261 T C 0.681 175.349 174.700 -0.054 0.000 1.159 261 T CA -0.597 61.557 62.100 0.089 0.000 1.008 261 T CB 1.683 70.656 68.868 0.174 0.000 1.289 261 T HN 0.344 nan 8.240 nan 0.000 0.514 262 M N -1.450 118.072 119.600 -0.130 0.000 2.740 262 M HA 0.356 4.836 4.480 -0.000 0.000 0.253 262 M C 0.421 176.311 176.300 -0.684 0.000 1.341 262 M CA 0.372 55.393 55.300 -0.465 0.000 1.176 262 M CB 0.697 32.966 32.600 -0.551 0.000 1.310 262 M HN 0.681 nan 8.290 nan 0.000 0.531 263 W N 0.336 121.693 121.300 0.095 0.000 2.684 263 W HA 0.491 5.151 4.660 -0.000 0.000 0.381 263 W C 0.254 176.826 176.519 0.087 0.000 0.975 263 W CA -0.370 57.029 57.345 0.089 0.000 1.789 263 W CB 0.690 30.210 29.460 0.100 0.000 1.161 263 W HN 0.009 nan 8.180 nan 0.000 0.564 264 L N -1.445 119.920 121.223 0.237 0.000 4.383 264 L HA -0.382 3.958 4.340 -0.000 0.000 0.402 264 L C 1.651 178.618 176.870 0.162 0.000 0.803 264 L CA 0.797 55.750 54.840 0.188 0.000 2.175 264 L CB -1.934 40.225 42.059 0.167 0.000 1.434 264 L HN -0.093 nan 8.230 nan 0.000 0.591 265 S N -0.232 115.579 115.700 0.185 0.000 2.355 265 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 265 S C 1.720 176.397 174.600 0.128 0.000 1.031 265 S CA 2.187 60.473 58.200 0.143 0.000 0.993 265 S CB -0.123 63.169 63.200 0.153 0.000 0.859 265 S HN 0.576 nan 8.310 nan 0.000 0.453 266 T N 1.539 116.190 114.554 0.161 0.000 2.881 266 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 266 T C 1.729 176.496 174.700 0.112 0.000 1.068 266 T CA 1.264 63.486 62.100 0.204 0.000 1.131 266 T CB -0.211 68.788 68.868 0.218 0.000 0.871 266 T HN 0.527 nan 8.240 nan 0.000 0.479 267 E N 0.969 121.200 120.200 0.052 0.000 2.107 267 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 267 E C 2.047 178.594 176.600 -0.089 0.000 0.982 267 E CA 0.825 57.145 56.400 -0.134 0.000 0.809 267 E CB 0.066 29.829 29.700 0.106 0.000 0.756 267 E HN 0.388 nan 8.360 nan 0.000 0.459 268 K N -0.198 120.200 120.400 -0.002 0.000 2.211 268 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 268 K C 2.111 178.705 176.600 -0.011 0.000 1.050 268 K CA 1.160 57.448 56.287 0.001 0.000 0.945 268 K CB -0.003 32.505 32.500 0.013 0.000 0.732 268 K HN 0.234 nan 8.250 nan 0.000 0.451 269 M N -0.051 119.523 119.600 -0.043 0.000 2.193 269 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 269 M C 2.368 178.464 176.300 -0.341 0.000 1.071 269 M CA 1.220 56.437 55.300 -0.138 0.000 1.140 269 M CB -0.160 32.395 32.600 -0.076 0.000 1.369 269 M HN 0.187 nan 8.290 nan 0.000 0.423 270 A N -0.714 121.893 122.820 -0.355 0.000 1.940 270 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 270 A C 1.763 179.193 177.584 -0.255 0.000 1.176 270 A CA 2.165 53.940 52.037 -0.438 0.000 0.631 270 A CB -1.128 17.563 19.000 -0.515 0.000 0.814 270 A HN 0.594 nan 8.150 nan 0.000 0.446 271 H N -0.468 118.470 119.070 -0.221 0.000 2.357 271 H HA 0.077 4.633 4.556 -0.000 0.000 0.301 271 H C 2.227 177.500 175.328 -0.091 0.000 1.082 271 H CA 1.783 57.757 56.048 -0.123 0.000 1.342 271 H CB -0.132 29.585 29.762 -0.075 0.000 1.389 271 H HN 0.421 nan 8.280 nan 0.000 0.511 272 A N 0.560 123.402 122.820 0.038 0.000 1.858 272 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 272 A C 2.468 180.015 177.584 -0.061 0.000 1.190 272 A CA 1.513 53.579 52.037 0.048 0.000 0.617 272 A CB -0.995 18.031 19.000 0.043 0.000 0.827 272 A HN 0.466 nan 8.150 nan 0.000 0.443 273 L N -1.111 119.999 121.223 -0.188 0.000 2.043 273 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 273 L C 2.850 179.586 176.870 -0.223 0.000 1.075 273 L CA 2.045 56.738 54.840 -0.245 0.000 0.752 273 L CB -0.379 41.450 42.059 -0.383 0.000 0.891 273 L HN 0.644 nan 8.230 nan 0.000 0.432 274 M N -0.482 118.982 119.600 -0.227 0.000 2.132 274 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 274 M C 1.685 177.859 176.300 -0.210 0.000 1.065 274 M CA 1.845 57.013 55.300 -0.220 0.000 1.122 274 M CB -0.170 32.272 32.600 -0.263 0.000 1.365 274 M HN 0.167 nan 8.290 nan 0.000 0.411 275 D N 0.223 120.510 120.400 -0.188 0.000 2.144 275 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 275 D C 1.949 178.154 176.300 -0.158 0.000 0.984 275 D CA 1.687 55.651 54.000 -0.060 0.000 0.834 275 D CB -0.572 40.320 40.800 0.153 0.000 0.955 275 D HN 0.628 nan 8.370 nan 0.000 0.465 276 G N 0.708 109.255 108.800 -0.422 0.000 2.402 276 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 276 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 276 G C 1.842 176.483 174.900 -0.431 0.000 1.162 276 G CA 0.183 44.762 45.100 -0.868 0.000 0.777 276 G HN 0.228 nan 8.290 nan 0.000 0.539 277 L N 0.189 121.249 121.223 -0.271 0.000 2.056 277 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 277 L C 2.985 179.774 176.870 -0.135 0.000 1.078 277 L CA 0.488 55.222 54.840 -0.175 0.000 0.749 277 L CB -0.381 41.597 42.059 -0.134 0.000 0.901 277 L HN 0.082 nan 8.230 nan 0.000 0.433 278 V N -0.161 119.679 119.914 -0.124 0.000 2.427 278 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 278 V C 2.711 178.768 176.094 -0.061 0.000 1.051 278 V CA 1.626 63.879 62.300 -0.079 0.000 1.048 278 V CB -0.878 30.905 31.823 -0.068 0.000 0.666 278 V HN 0.471 nan 8.190 nan 0.000 0.456 279 A N 0.786 123.561 122.820 -0.075 0.000 1.908 279 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 279 A C 2.242 179.796 177.584 -0.050 0.000 1.181 279 A CA 1.830 53.848 52.037 -0.031 0.000 0.627 279 A CB -1.129 17.863 19.000 -0.013 0.000 0.818 279 A HN 0.568 nan 8.150 nan 0.000 0.445 280 G N -1.744 106.997 108.800 -0.099 0.000 2.990 280 G HA2 0.357 4.317 3.960 -0.000 0.000 0.206 280 G HA3 0.357 4.317 3.960 -0.000 0.000 0.206 280 G C 1.094 175.964 174.900 -0.049 0.000 1.169 280 G CA 0.544 45.599 45.100 -0.075 0.000 0.819 280 G HN 1.705 nan 8.290 nan 0.000 0.517 281 G N -1.815 106.961 108.800 -0.041 0.000 2.137 281 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.237 281 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.237 281 G C 0.231 175.114 174.900 -0.028 0.000 1.002 281 G CA 0.038 45.121 45.100 -0.027 0.000 0.702 281 G HN 0.544 nan 8.290 nan 0.000 0.515 282 C N 0.128 119.404 119.300 -0.040 0.000 2.391 282 C HA 0.684 5.144 4.460 -0.000 0.000 0.339 282 C C 0.744 175.714 174.990 -0.035 0.000 1.205 282 C CA -0.705 58.291 59.018 -0.035 0.000 1.937 282 C CB 1.532 29.246 27.740 -0.044 0.000 2.341 282 C HN 0.643 nan 8.230 nan 0.000 0.516 283 E N 1.341 121.527 120.200 -0.023 0.000 2.313 283 E HA 0.520 4.870 4.350 -0.000 0.000 0.276 283 E C -1.314 175.267 176.600 -0.032 0.000 1.031 283 E CA -0.134 56.252 56.400 -0.023 0.000 0.857 283 E CB 0.748 30.443 29.700 -0.009 0.000 1.040 283 E HN 0.491 nan 8.360 nan 0.000 0.408 284 V N 4.753 124.638 119.914 -0.048 0.000 2.656 284 V HA 0.377 4.497 4.120 -0.000 0.000 0.307 284 V C -0.572 175.469 176.094 -0.088 0.000 1.051 284 V CA -0.970 61.293 62.300 -0.062 0.000 0.893 284 V CB 2.037 33.811 31.823 -0.083 0.000 0.999 284 V HN 0.627 nan 8.190 nan 0.000 0.426 285 K N 4.403 124.740 120.400 -0.105 0.000 2.358 285 K HA 0.566 4.886 4.320 -0.000 0.000 0.260 285 K C -1.205 175.192 176.600 -0.340 0.000 0.956 285 K CA -0.379 55.760 56.287 -0.248 0.000 0.834 285 K CB 2.363 34.756 32.500 -0.179 0.000 1.102 285 K HN 0.588 nan 8.250 nan 0.000 0.431 286 L N 4.163 125.136 121.223 -0.417 0.000 2.305 286 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 286 L C -1.411 175.245 176.870 -0.358 0.000 1.013 286 L CA -0.783 53.921 54.840 -0.226 0.000 0.819 286 L CB 0.483 42.511 42.059 -0.053 0.000 1.227 286 L HN 0.403 nan 8.230 nan 0.000 0.417 287 F N 4.301 124.339 119.950 0.146 0.000 2.460 287 F HA 0.388 4.915 4.527 -0.000 0.000 0.341 287 F C 0.097 175.846 175.800 -0.086 0.000 1.130 287 F CA -0.738 57.290 58.000 0.046 0.000 0.962 287 F CB 1.549 40.552 39.000 0.005 0.000 1.171 287 F HN 0.299 nan 8.300 nan 0.000 0.436 288 K N 4.536 124.934 120.400 -0.003 0.000 2.284 288 K HA 0.311 4.631 4.320 -0.000 0.000 0.287 288 K C 0.883 177.376 176.600 -0.178 0.000 1.081 288 K CA -0.185 55.870 56.287 -0.386 0.000 0.910 288 K CB 0.628 32.989 32.500 -0.231 0.000 1.088 288 K HN 0.809 nan 8.250 nan 0.000 0.478 289 L N 2.453 123.541 121.223 -0.226 0.000 2.081 289 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 289 L C 1.968 178.775 176.870 -0.104 0.000 1.080 289 L CA 1.605 56.364 54.840 -0.134 0.000 0.754 289 L CB -0.366 41.608 42.059 -0.141 0.000 0.893 289 L HN 0.671 nan 8.230 nan 0.000 0.433 290 S N -2.277 113.355 115.700 -0.114 0.000 2.660 290 S HA 0.046 4.516 4.470 -0.000 0.000 0.223 290 S C 1.006 175.575 174.600 -0.051 0.000 0.963 290 S CA 0.033 58.186 58.200 -0.079 0.000 0.932 290 S CB 0.523 63.673 63.200 -0.084 0.000 0.775 290 S HN 0.187 nan 8.310 nan 0.000 0.531 291 V N 0.322 120.211 119.914 -0.041 0.000 3.415 291 V HA 0.352 4.472 4.120 -0.000 0.000 0.315 291 V C -0.209 175.894 176.094 0.017 0.000 1.516 291 V CA -0.033 62.260 62.300 -0.011 0.000 1.122 291 V CB 0.736 32.551 31.823 -0.013 0.000 0.988 291 V HN 0.445 nan 8.190 nan 0.000 0.474 292 S N 0.017 115.721 115.700 0.008 0.000 2.599 292 S HA 0.516 4.986 4.470 -0.000 0.000 0.294 292 S C -1.057 173.522 174.600 -0.036 0.000 1.094 292 S CA -0.492 57.722 58.200 0.024 0.000 0.931 292 S CB 2.415 65.656 63.200 0.068 0.000 1.093 292 S HN 0.382 nan 8.310 nan 0.000 0.488 293 D N 0.483 120.857 120.400 -0.043 0.000 2.316 293 D HA 0.252 4.892 4.640 -0.000 0.000 0.245 293 D C 1.195 177.393 176.300 -0.171 0.000 1.171 293 D CA -0.323 53.648 54.000 -0.048 0.000 0.856 293 D CB 0.628 41.463 40.800 0.059 0.000 1.090 293 D HN 0.397 nan 8.370 nan 0.000 0.476 294 R N 3.090 123.496 120.500 -0.156 0.000 2.119 294 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 294 R C 1.201 177.350 176.300 -0.252 0.000 1.146 294 R CA 1.505 57.483 56.100 -0.202 0.000 0.962 294 R CB 0.005 30.221 30.300 -0.140 0.000 0.863 294 R HN 0.574 nan 8.270 nan 0.000 0.442 295 N N 0.498 119.037 118.700 -0.268 0.000 2.188 295 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 295 N C 1.097 176.409 175.510 -0.329 0.000 1.018 295 N CA 1.224 54.054 53.050 -0.368 0.000 0.858 295 N CB -0.279 37.849 38.487 -0.599 0.000 0.989 295 N HN 0.270 nan 8.380 nan 0.000 0.426 296 D N 0.689 120.924 120.400 -0.274 0.000 2.178 296 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 296 D C 2.073 178.182 176.300 -0.319 0.000 0.974 296 D CA 0.366 54.248 54.000 -0.198 0.000 0.841 296 D CB 0.013 40.779 40.800 -0.056 0.000 0.953 296 D HN 0.025 nan 8.370 nan 0.000 0.478 297 V N 1.400 120.994 119.914 -0.533 0.000 2.323 297 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 297 V C 2.449 178.341 176.094 -0.336 0.000 1.041 297 V CA 0.820 62.663 62.300 -0.761 0.000 1.025 297 V CB -0.121 31.243 31.823 -0.765 0.000 0.656 297 V HN 0.173 nan 8.190 nan 0.000 0.451 298 I N 0.497 120.910 120.570 -0.261 0.000 2.286 298 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 298 I C 2.460 178.486 176.117 -0.151 0.000 1.115 298 I CA 1.813 63.006 61.300 -0.179 0.000 1.392 298 I CB -1.123 36.770 38.000 -0.179 0.000 1.065 298 I HN 0.419 nan 8.210 nan 0.000 0.418 299 K N 1.072 121.373 120.400 -0.165 0.000 2.103 299 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 299 K C 1.862 178.402 176.600 -0.099 0.000 1.048 299 K CA 1.374 57.577 56.287 -0.141 0.000 0.930 299 K CB 0.101 32.528 32.500 -0.121 0.000 0.716 299 K HN 0.189 nan 8.250 nan 0.000 0.444 300 E N 0.692 120.871 120.200 -0.035 0.000 2.152 300 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 300 E C 2.000 178.614 176.600 0.024 0.000 0.983 300 E CA 0.829 57.257 56.400 0.047 0.000 0.818 300 E CB -0.052 29.777 29.700 0.215 0.000 0.758 300 E HN 0.479 nan 8.360 nan 0.000 0.467 301 I N 0.768 121.333 120.570 -0.007 0.000 2.493 301 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 301 I C 2.359 178.456 176.117 -0.034 0.000 1.160 301 I CA 0.225 61.519 61.300 -0.010 0.000 1.445 301 I CB -0.142 37.841 38.000 -0.028 0.000 1.086 301 I HN 0.078 nan 8.210 nan 0.000 0.433 302 L N 0.912 122.087 121.223 -0.080 0.000 2.043 302 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 302 L C 1.863 178.696 176.870 -0.062 0.000 1.075 302 L CA 2.099 56.874 54.840 -0.108 0.000 0.752 302 L CB -0.598 41.303 42.059 -0.263 0.000 0.891 302 L HN 0.164 nan 8.230 nan 0.000 0.432 303 D N -0.579 119.792 120.400 -0.048 0.000 2.213 303 D HA 0.152 4.792 4.640 -0.000 0.000 0.205 303 D C 0.881 177.197 176.300 0.027 0.000 0.961 303 D CA 0.813 54.821 54.000 0.013 0.000 0.853 303 D CB -0.052 40.758 40.800 0.018 0.000 0.967 303 D HN 0.420 nan 8.370 nan 0.000 0.496 304 A N 0.158 122.990 122.820 0.020 0.000 2.407 304 A HA 0.241 4.561 4.320 -0.000 0.000 0.248 304 A C 1.136 178.734 177.584 0.022 0.000 1.082 304 A CA -0.045 52.008 52.037 0.025 0.000 0.785 304 A CB 0.482 19.502 19.000 0.034 0.000 1.020 304 A HN 0.087 nan 8.150 nan 0.000 0.489 305 R N 0.277 120.789 120.500 0.020 0.000 2.282 305 R HA 0.329 4.669 4.340 -0.000 0.000 0.195 305 R C 0.275 176.584 176.300 0.015 0.000 0.909 305 R CA 0.828 56.938 56.100 0.016 0.000 1.039 305 R CB 0.449 30.757 30.300 0.013 0.000 1.015 305 R HN 0.762 nan 8.270 nan 0.000 0.513 306 A N 0.487 123.317 122.820 0.018 0.000 2.414 306 A HA 0.628 4.948 4.320 -0.000 0.000 0.306 306 A C -1.139 176.466 177.584 0.036 0.000 1.054 306 A CA -0.520 51.529 52.037 0.021 0.000 0.724 306 A CB 2.048 21.056 19.000 0.012 0.000 1.267 306 A HN -0.036 nan 8.150 nan 0.000 0.418 307 V N 3.742 123.682 119.914 0.043 0.000 2.419 307 V HA 0.333 4.453 4.120 -0.000 0.000 0.287 307 V C -0.894 175.251 176.094 0.084 0.000 1.017 307 V CA -0.425 61.911 62.300 0.061 0.000 0.844 307 V CB 1.256 33.103 31.823 0.039 0.000 1.011 307 V HN 0.737 nan 8.190 nan 0.000 0.429 308 L N 5.617 126.918 121.223 0.130 0.000 2.282 308 L HA 0.673 5.013 4.340 -0.000 0.000 0.288 308 L C -0.326 176.684 176.870 0.233 0.000 1.033 308 L CA -0.453 54.515 54.840 0.213 0.000 0.807 308 L CB 1.676 43.900 42.059 0.274 0.000 1.209 308 L HN 0.336 nan 8.230 nan 0.000 0.423 309 V N 2.056 122.044 119.914 0.123 0.000 2.487 309 V HA 0.825 4.945 4.120 -0.000 0.000 0.298 309 V C 0.421 176.253 176.094 -0.436 0.000 1.028 309 V CA -0.517 61.757 62.300 -0.043 0.000 0.860 309 V CB 1.882 33.675 31.823 -0.050 0.000 0.991 309 V HN 0.934 nan 8.190 nan 0.000 0.427 310 G N 1.956 110.344 108.800 -0.686 0.000 2.533 310 G HA2 0.775 4.734 3.960 -0.000 0.000 0.304 310 G HA3 0.775 4.734 3.960 -0.000 0.000 0.304 310 G C -0.950 173.691 174.900 -0.430 0.000 1.263 310 G CA -0.529 43.831 45.100 -1.233 0.000 0.964 310 G HN 0.984 nan 8.290 nan 0.000 0.479 311 S N 0.585 116.095 115.700 -0.316 0.000 2.608 311 S HA 0.660 5.130 4.470 -0.000 0.000 0.285 311 S C -3.185 171.375 174.600 -0.066 0.000 1.108 311 S CA -0.647 57.484 58.200 -0.115 0.000 0.858 311 S CB 1.927 65.059 63.200 -0.113 0.000 1.077 311 S HN 0.359 nan 8.310 nan 0.000 0.450 312 P HA 0.404 nan 4.420 nan 0.000 0.282 312 P C -0.783 176.491 177.300 -0.044 0.000 1.287 312 P CA -0.290 62.809 63.100 -0.001 0.000 0.792 312 P CB 0.578 32.293 31.700 0.025 0.000 1.163 313 T N -1.432 113.079 114.554 -0.071 0.000 2.823 313 T HA 0.692 5.042 4.350 -0.000 0.000 0.279 313 T C -0.689 173.925 174.700 -0.143 0.000 0.998 313 T CA -0.733 61.294 62.100 -0.122 0.000 0.994 313 T CB 0.007 68.772 68.868 -0.172 0.000 0.960 313 T HN 0.350 nan 8.240 nan 0.000 0.448 314 I N 3.688 124.195 120.570 -0.105 0.000 2.533 314 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 314 I C -0.493 175.592 176.117 -0.054 0.000 1.056 314 I CA -0.705 60.555 61.300 -0.066 0.000 1.057 314 I CB 1.293 39.278 38.000 -0.025 0.000 1.240 314 I HN 0.857 nan 8.210 nan 0.000 0.423 315 N N 7.120 125.809 118.700 -0.019 0.000 2.707 315 N HA -0.263 4.477 4.740 -0.000 0.000 0.253 315 N C 0.080 175.577 175.510 -0.022 0.000 0.998 315 N CA 1.329 54.388 53.050 0.015 0.000 0.751 315 N CB -1.155 37.350 38.487 0.031 0.000 0.920 315 N HN 0.889 nan 8.380 nan 0.000 0.539 316 N N -2.391 116.264 118.700 -0.076 0.000 2.815 316 N HA -0.201 4.539 4.740 -0.000 0.000 0.247 316 N C -0.262 175.199 175.510 -0.082 0.000 1.030 316 N CA 1.603 54.598 53.050 -0.091 0.000 0.881 316 N CB -0.559 37.901 38.487 -0.045 0.000 1.134 316 N HN 0.608 nan 8.380 nan 0.000 0.582 317 D N -0.102 120.255 120.400 -0.073 0.000 2.650 317 D HA 0.445 5.085 4.640 -0.000 0.000 0.255 317 D C 0.029 176.285 176.300 -0.073 0.000 1.135 317 D CA -0.569 53.393 54.000 -0.064 0.000 1.099 317 D CB 1.912 42.685 40.800 -0.045 0.000 1.273 317 D HN -0.123 nan 8.370 nan 0.000 0.628 318 I N 1.314 121.844 120.570 -0.066 0.000 2.970 318 I HA 0.143 4.313 4.170 -0.000 0.000 0.310 318 I C -0.447 175.634 176.117 -0.061 0.000 1.010 318 I CA -0.426 60.832 61.300 -0.069 0.000 1.228 318 I CB 1.373 39.331 38.000 -0.070 0.000 1.433 318 I HN 0.235 nan 8.210 nan 0.000 0.573 319 L N 7.156 128.341 121.223 -0.063 0.000 2.410 319 L HA 0.261 4.601 4.340 -0.000 0.000 0.273 319 L C -1.780 175.055 176.870 -0.059 0.000 1.144 319 L CA -1.282 53.523 54.840 -0.058 0.000 0.863 319 L CB 0.186 42.208 42.059 -0.061 0.000 1.140 319 L HN 0.377 nan 8.230 nan 0.000 0.463 320 P HA -0.173 nan 4.420 nan 0.000 0.218 320 P C 1.531 178.796 177.300 -0.057 0.000 1.146 320 P CA 0.945 64.015 63.100 -0.050 0.000 0.813 320 P CB 0.216 31.891 31.700 -0.042 0.000 0.778 321 V N -1.179 118.696 119.914 -0.064 0.000 2.913 321 V HA -0.127 3.993 4.120 -0.000 0.000 0.260 321 V C 2.116 178.163 176.094 -0.079 0.000 1.098 321 V CA 1.412 63.669 62.300 -0.072 0.000 1.121 321 V CB -0.832 30.942 31.823 -0.081 0.000 0.714 321 V HN 0.019 nan 8.190 nan 0.000 0.487 322 V N -0.826 119.042 119.914 -0.078 0.000 3.406 322 V HA -0.062 4.058 4.120 -0.000 0.000 0.263 322 V C 2.322 178.373 176.094 -0.072 0.000 1.172 322 V CA 1.268 63.520 62.300 -0.080 0.000 1.140 322 V CB 0.137 31.909 31.823 -0.084 0.000 0.784 322 V HN 0.530 nan 8.190 nan 0.000 0.467 323 S N 0.821 116.482 115.700 -0.065 0.000 2.356 323 S HA -0.110 4.360 4.470 -0.000 0.000 0.223 323 S C -0.058 174.506 174.600 -0.060 0.000 1.032 323 S CA 1.797 59.961 58.200 -0.059 0.000 1.005 323 S CB -1.160 62.009 63.200 -0.052 0.000 0.867 323 S HN 0.482 nan 8.310 nan 0.000 0.449 324 P HA -0.113 nan 4.420 nan 0.000 0.216 324 P C 1.641 178.898 177.300 -0.071 0.000 1.153 324 P CA 0.808 63.870 63.100 -0.063 0.000 0.858 324 P CB -0.082 31.579 31.700 -0.065 0.000 0.789 325 L N -1.050 120.126 121.223 -0.078 0.000 2.046 325 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 325 L C 2.095 178.922 176.870 -0.071 0.000 1.077 325 L CA 1.852 56.641 54.840 -0.084 0.000 0.747 325 L CB -0.935 41.071 42.059 -0.088 0.000 0.896 325 L HN 0.016 nan 8.230 nan 0.000 0.432 326 L N -0.609 120.576 121.223 -0.064 0.000 2.005 326 L HA -0.232 4.108 4.340 -0.000 0.000 0.207 326 L C 2.309 179.146 176.870 -0.055 0.000 1.072 326 L CA 1.456 56.262 54.840 -0.057 0.000 0.744 326 L CB -0.735 41.291 42.059 -0.055 0.000 0.895 326 L HN 0.240 nan 8.230 nan 0.000 0.433 327 D N -0.292 120.075 120.400 -0.054 0.000 2.263 327 D HA -0.194 4.446 4.640 -0.000 0.000 0.208 327 D C 1.505 177.772 176.300 -0.055 0.000 0.971 327 D CA 1.226 55.196 54.000 -0.050 0.000 0.867 327 D CB 0.067 40.839 40.800 -0.046 0.000 0.929 327 D HN 0.315 nan 8.370 nan 0.000 0.492 328 D N 0.064 120.427 120.400 -0.062 0.000 2.194 328 D HA -0.015 4.625 4.640 -0.000 0.000 0.204 328 D C 2.269 178.523 176.300 -0.077 0.000 0.964 328 D CA 0.354 54.312 54.000 -0.070 0.000 0.846 328 D CB 0.093 40.846 40.800 -0.079 0.000 0.962 328 D HN 0.143 nan 8.370 nan 0.000 0.490 329 L N -0.523 120.658 121.223 -0.071 0.000 2.131 329 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 329 L C 2.388 179.219 176.870 -0.065 0.000 1.087 329 L CA 0.300 55.099 54.840 -0.069 0.000 0.767 329 L CB -0.190 41.836 42.059 -0.056 0.000 0.917 329 L HN -0.004 nan 8.230 nan 0.000 0.441 330 V N 0.414 120.294 119.914 -0.058 0.000 2.255 330 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 330 V C 2.615 178.672 176.094 -0.062 0.000 1.051 330 V CA 2.213 64.482 62.300 -0.052 0.000 1.018 330 V CB -1.074 30.722 31.823 -0.045 0.000 0.641 330 V HN 0.563 nan 8.190 nan 0.000 0.445 331 G N -0.784 107.976 108.800 -0.067 0.000 2.402 331 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 331 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 331 G C 1.516 176.345 174.900 -0.119 0.000 1.162 331 G CA 0.655 45.709 45.100 -0.077 0.000 0.777 331 G HN 0.483 nan 8.290 nan 0.000 0.539 332 L N -0.478 120.669 121.223 -0.127 0.000 2.478 332 L HA 0.163 4.503 4.340 -0.000 0.000 0.223 332 L C 0.900 177.668 176.870 -0.170 0.000 1.140 332 L CA -0.144 54.592 54.840 -0.172 0.000 0.842 332 L CB -0.095 41.876 42.059 -0.146 0.000 0.953 332 L HN 0.177 nan 8.230 nan 0.000 0.452 333 R N -0.635 119.792 120.500 -0.121 0.000 3.022 333 R HA -0.152 4.188 4.340 -0.000 0.000 0.248 333 R C -2.249 174.006 176.300 -0.075 0.000 0.874 333 R CA -0.461 55.583 56.100 -0.093 0.000 0.626 333 R CB -1.754 28.486 30.300 -0.099 0.000 1.255 333 R HN 0.201 nan 8.270 nan 0.000 0.496 334 P HA -0.058 nan 4.420 nan 0.000 0.265 334 P C -0.321 176.968 177.300 -0.018 0.000 1.193 334 P CA 0.190 63.268 63.100 -0.036 0.000 0.765 334 P CB 0.641 32.323 31.700 -0.031 0.000 0.823 335 K N 3.777 124.177 120.400 -0.000 0.000 2.183 335 K HA 0.213 4.533 4.320 -0.000 0.000 0.274 335 K C -0.020 176.590 176.600 0.017 0.000 1.009 335 K CA -0.518 55.776 56.287 0.012 0.000 0.888 335 K CB 0.112 32.629 32.500 0.028 0.000 1.078 335 K HN 0.423 nan 8.250 nan 0.000 0.459 336 N N 2.996 121.704 118.700 0.014 0.000 2.681 336 N HA -0.142 4.598 4.740 -0.000 0.000 0.259 336 N C -1.797 173.721 175.510 0.013 0.000 1.066 336 N CA 0.854 53.913 53.050 0.015 0.000 0.717 336 N CB -0.415 38.085 38.487 0.021 0.000 0.885 336 N HN 0.580 nan 8.380 nan 0.000 0.547 337 K N 0.318 120.724 120.400 0.009 0.000 2.316 337 K HA 0.573 4.893 4.320 -0.000 0.000 0.251 337 K C -0.427 176.178 176.600 0.009 0.000 0.934 337 K CA -0.803 55.489 56.287 0.009 0.000 0.802 337 K CB 2.201 34.704 32.500 0.006 0.000 1.171 337 K HN 0.035 nan 8.250 nan 0.000 0.426 338 V N 1.161 121.081 119.914 0.011 0.000 2.612 338 V HA 0.745 4.865 4.120 -0.000 0.000 0.301 338 V C 0.545 176.649 176.094 0.017 0.000 1.046 338 V CA -0.286 62.021 62.300 0.011 0.000 0.946 338 V CB 1.782 33.609 31.823 0.007 0.000 1.003 338 V HN 0.960 nan 8.190 nan 0.000 0.459 339 G N 2.851 111.663 108.800 0.020 0.000 2.788 339 G HA2 0.759 4.719 3.960 -0.000 0.000 0.293 339 G HA3 0.759 4.719 3.960 -0.000 0.000 0.293 339 G C -2.069 172.858 174.900 0.044 0.000 1.392 339 G CA -0.604 44.516 45.100 0.033 0.000 0.810 339 G HN 0.733 nan 8.290 nan 0.000 0.508 340 L N -0.747 120.520 121.223 0.073 0.000 2.591 340 L HA 0.803 5.143 4.340 -0.000 0.000 0.257 340 L C -0.615 176.344 176.870 0.148 0.000 0.935 340 L CA -0.354 54.546 54.840 0.101 0.000 0.873 340 L CB 1.886 44.011 42.059 0.109 0.000 1.397 340 L HN 1.232 nan 8.230 nan 0.000 0.414 341 A N 3.158 126.053 122.820 0.126 0.000 2.340 341 A HA 0.953 5.273 4.320 -0.000 0.000 0.331 341 A C -1.152 176.545 177.584 0.188 0.000 1.140 341 A CA -0.288 51.795 52.037 0.076 0.000 0.801 341 A CB 0.885 19.885 19.000 -0.000 0.000 1.234 341 A HN 0.993 nan 8.150 nan 0.000 0.469 342 F N -0.893 119.069 119.950 0.021 0.000 2.745 342 F HA 0.920 5.447 4.527 -0.000 0.000 0.316 342 F C 0.007 175.827 175.800 0.035 0.000 1.155 342 F CA -0.415 57.599 58.000 0.023 0.000 0.937 342 F CB 1.073 40.082 39.000 0.015 0.000 1.361 342 F HN 1.482 nan 8.300 nan 0.000 0.472 343 G N -0.206 108.745 108.800 0.251 0.000 2.350 343 G HA2 0.614 4.574 3.960 -0.000 0.000 0.305 343 G HA3 0.614 4.574 3.960 -0.000 0.000 0.305 343 G C -2.115 172.877 174.900 0.154 0.000 1.479 343 G CA -0.280 44.897 45.100 0.128 0.000 0.949 343 G HN 1.464 nan 8.290 nan 0.000 0.651 344 A N -0.505 122.382 122.820 0.111 0.000 2.263 344 A HA 1.110 5.430 4.320 -0.000 0.000 0.318 344 A C -0.520 177.092 177.584 0.045 0.000 1.111 344 A CA -0.086 51.979 52.037 0.046 0.000 0.901 344 A CB 1.236 20.251 19.000 0.026 0.000 1.280 344 A HN 2.303 nan 8.150 nan 0.000 0.503 345 Y N -4.510 115.675 120.300 -0.192 0.000 2.677 345 Y HA 0.604 5.154 4.550 -0.000 0.000 0.334 345 Y C 0.437 175.954 175.900 -0.637 0.000 1.196 345 Y CA -0.395 57.484 58.100 -0.367 0.000 1.059 345 Y CB 0.775 39.024 38.460 -0.352 0.000 1.315 345 Y HN 0.735 nan 8.280 nan 0.000 0.455 346 G N -0.588 107.752 108.800 -0.767 0.000 2.673 346 G HA2 0.239 4.199 3.960 -0.000 0.000 0.208 346 G HA3 0.239 4.199 3.960 -0.000 0.000 0.208 346 G C 0.165 174.822 174.900 -0.405 0.000 1.128 346 G CA 0.498 44.789 45.100 -1.348 0.000 0.805 346 G HN 1.008 nan 8.290 nan 0.000 0.526 347 W N -2.291 118.948 121.300 -0.102 0.000 5.384 347 W HA 0.371 5.031 4.660 -0.000 0.000 0.169 347 W C 1.896 178.457 176.519 0.071 0.000 2.358 347 W CA 0.675 58.039 57.345 0.032 0.000 2.043 347 W CB -0.145 29.334 29.460 0.030 0.000 0.884 347 W HN -0.029 nan 8.180 nan 0.000 1.055 348 G N 0.784 109.573 108.800 -0.018 0.000 2.459 348 G HA2 0.392 4.352 3.960 -0.000 0.000 0.213 348 G HA3 0.392 4.352 3.960 -0.000 0.000 0.213 348 G C 0.992 175.670 174.900 -0.371 0.000 1.155 348 G CA 1.273 46.318 45.100 -0.091 0.000 0.811 348 G HN 1.084 nan 8.290 nan 0.000 0.534 349 G N -1.511 106.996 108.800 -0.489 0.000 2.660 349 G HA2 0.387 4.347 3.960 -0.000 0.000 0.215 349 G HA3 0.387 4.347 3.960 -0.000 0.000 0.215 349 G C 0.735 175.444 174.900 -0.317 0.000 1.345 349 G CA 0.564 45.352 45.100 -0.519 0.000 0.877 349 G HN 1.758 nan 8.290 nan 0.000 0.549 350 G N -3.179 105.472 108.800 -0.248 0.000 3.110 350 G HA2 0.363 4.323 3.960 -0.000 0.000 0.205 350 G HA3 0.363 4.323 3.960 -0.000 0.000 0.205 350 G C 1.573 176.397 174.900 -0.127 0.000 1.019 350 G CA 1.404 46.405 45.100 -0.165 0.000 0.826 350 G HN 2.304 nan 8.290 nan 0.000 0.481 351 A N 0.300 123.044 122.820 -0.126 0.000 1.968 351 A HA 0.188 4.508 4.320 -0.000 0.000 0.217 351 A C 2.059 179.590 177.584 -0.089 0.000 1.169 351 A CA 2.383 54.362 52.037 -0.098 0.000 0.638 351 A CB -0.287 18.659 19.000 -0.091 0.000 0.812 351 A HN 0.498 nan 8.150 nan 0.000 0.446 352 Q N 0.255 120.000 119.800 -0.091 0.000 2.124 352 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 352 Q C 2.049 178.011 176.000 -0.063 0.000 0.977 352 Q CA 2.104 57.866 55.803 -0.070 0.000 0.850 352 Q CB -0.216 28.485 28.738 -0.062 0.000 0.901 352 Q HN 0.676 nan 8.270 nan 0.000 0.429 353 K N -0.138 120.219 120.400 -0.073 0.000 2.031 353 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 353 K C 1.938 178.506 176.600 -0.053 0.000 1.049 353 K CA 1.296 57.547 56.287 -0.060 0.000 0.939 353 K CB -0.176 32.285 32.500 -0.064 0.000 0.717 353 K HN 0.290 nan 8.250 nan 0.000 0.438 354 I N 1.491 122.025 120.570 -0.059 0.000 2.226 354 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 354 I C 2.315 178.400 176.117 -0.053 0.000 1.100 354 I CA 1.092 62.360 61.300 -0.054 0.000 1.374 354 I CB -0.241 37.724 38.000 -0.058 0.000 1.057 354 I HN 0.204 nan 8.210 nan 0.000 0.413 355 L N 0.286 121.473 121.223 -0.060 0.000 2.046 355 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 355 L C 2.464 179.308 176.870 -0.043 0.000 1.077 355 L CA 1.576 56.380 54.840 -0.060 0.000 0.747 355 L CB -0.526 41.486 42.059 -0.078 0.000 0.896 355 L HN 0.252 nan 8.230 nan 0.000 0.432 356 E N -0.406 119.772 120.200 -0.036 0.000 2.107 356 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 356 E C 2.048 178.633 176.600 -0.025 0.000 0.982 356 E CA 0.916 57.301 56.400 -0.024 0.000 0.809 356 E CB 0.031 29.720 29.700 -0.019 0.000 0.756 356 E HN 0.429 nan 8.360 nan 0.000 0.459 357 E N 1.321 121.503 120.200 -0.030 0.000 2.038 357 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 357 E C 2.078 178.661 176.600 -0.028 0.000 1.000 357 E CA 0.991 57.374 56.400 -0.028 0.000 0.803 357 E CB 0.074 29.756 29.700 -0.031 0.000 0.750 357 E HN 0.079 nan 8.360 nan 0.000 0.448 358 R N 0.169 120.650 120.500 -0.033 0.000 2.120 358 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 358 R C 2.600 178.881 176.300 -0.031 0.000 1.123 358 R CA 0.888 56.967 56.100 -0.034 0.000 0.975 358 R CB -0.411 29.864 30.300 -0.041 0.000 0.866 358 R HN 0.366 nan 8.270 nan 0.000 0.446 359 L N 0.367 121.574 121.223 -0.027 0.000 2.156 359 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 359 L C 2.242 179.102 176.870 -0.017 0.000 1.095 359 L CA 1.269 56.097 54.840 -0.021 0.000 0.770 359 L CB -0.173 41.878 42.059 -0.013 0.000 0.914 359 L HN 0.080 nan 8.230 nan 0.000 0.439 360 K N -0.134 120.256 120.400 -0.017 0.000 2.103 360 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 360 K C 2.134 178.723 176.600 -0.017 0.000 1.052 360 K CA 1.044 57.323 56.287 -0.014 0.000 0.945 360 K CB -0.138 32.354 32.500 -0.013 0.000 0.722 360 K HN 0.223 nan 8.250 nan 0.000 0.443 361 A N 0.848 123.655 122.820 -0.021 0.000 2.070 361 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 361 A C 2.035 179.603 177.584 -0.026 0.000 1.159 361 A CA 1.752 53.775 52.037 -0.023 0.000 0.656 361 A CB -0.462 18.522 19.000 -0.026 0.000 0.800 361 A HN 0.303 nan 8.150 nan 0.000 0.453 362 A N -1.353 121.451 122.820 -0.027 0.000 2.307 362 A HA 0.327 4.647 4.320 -0.000 0.000 0.218 362 A C 0.755 178.323 177.584 -0.026 0.000 1.228 362 A CA 0.340 52.358 52.037 -0.032 0.000 0.857 362 A CB -0.127 18.852 19.000 -0.035 0.000 0.897 362 A HN 0.274 nan 8.150 nan 0.000 0.495 363 K N -0.592 119.796 120.400 -0.019 0.000 3.096 363 K HA -0.173 4.147 4.320 -0.000 0.000 0.266 363 K C -0.509 176.086 176.600 -0.010 0.000 1.043 363 K CA 0.842 57.121 56.287 -0.013 0.000 0.758 363 K CB -2.341 30.151 32.500 -0.013 0.000 1.260 363 K HN 0.641 nan 8.250 nan 0.000 0.481 364 I N 1.113 121.677 120.570 -0.009 0.000 2.321 364 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 364 I C 1.045 177.162 176.117 0.000 0.000 0.998 364 I CA -0.507 60.791 61.300 -0.003 0.000 1.227 364 I CB 1.292 39.291 38.000 -0.003 0.000 1.368 364 I HN 0.056 nan 8.210 nan 0.000 0.466 365 E N 7.541 127.742 120.200 0.003 0.000 2.220 365 E HA 0.144 4.494 4.350 -0.000 0.000 0.272 365 E C -0.609 175.995 176.600 0.007 0.000 1.099 365 E CA -0.477 55.925 56.400 0.004 0.000 0.907 365 E CB 0.603 30.306 29.700 0.004 0.000 1.022 365 E HN 0.511 nan 8.360 nan 0.000 0.428 366 L N 6.097 127.324 121.223 0.007 0.000 2.534 366 L HA -0.034 4.306 4.340 -0.000 0.000 0.271 366 L C 1.488 178.365 176.870 0.011 0.000 1.178 366 L CA -0.096 54.751 54.840 0.012 0.000 0.907 366 L CB 0.208 42.273 42.059 0.010 0.000 1.164 366 L HN 0.722 nan 8.230 nan 0.000 0.482 367 I N 3.543 124.122 120.570 0.014 0.000 3.334 367 I HA 0.023 4.193 4.170 -0.000 0.000 0.282 367 I C 0.727 176.849 176.117 0.010 0.000 1.313 367 I CA 0.629 61.934 61.300 0.009 0.000 1.396 367 I CB -0.043 37.961 38.000 0.006 0.000 1.054 367 I HN 0.688 nan 8.210 nan 0.000 0.495 368 A N 0.220 123.049 122.820 0.014 0.000 2.364 368 A HA 0.283 4.603 4.320 -0.000 0.000 0.303 368 A C -0.363 177.231 177.584 0.017 0.000 1.078 368 A CA -0.749 51.296 52.037 0.015 0.000 0.970 368 A CB -0.070 18.940 19.000 0.017 0.000 1.497 368 A HN -0.048 nan 8.150 nan 0.000 0.376 369 E N 2.146 122.352 120.200 0.010 0.000 2.442 369 E HA 0.361 4.711 4.350 -0.000 0.000 0.262 369 E C -2.141 174.464 176.600 0.009 0.000 1.004 369 E CA -0.359 56.044 56.400 0.006 0.000 0.928 369 E CB -0.093 29.608 29.700 0.001 0.000 0.937 369 E HN 0.482 nan 8.360 nan 0.000 0.446 370 P HA -0.118 nan 4.420 nan 0.000 0.017 370 P C -0.344 176.971 177.300 0.026 0.000 0.829 370 P CA 1.107 64.212 63.100 0.008 0.000 1.035 370 P CB -0.565 31.137 31.700 0.004 0.000 1.905 371 G N 2.677 111.501 108.800 0.040 0.000 2.588 371 G HA2 0.539 4.499 3.960 -0.000 0.000 0.281 371 G HA3 0.539 4.499 3.960 -0.000 0.000 0.281 371 G C -2.549 172.402 174.900 0.084 0.000 1.236 371 G CA -1.492 43.649 45.100 0.067 0.000 0.969 371 G HN 0.161 nan 8.290 nan 0.000 0.504 372 P HA 0.168 nan 4.420 nan 0.000 0.260 372 P C -0.185 177.203 177.300 0.147 0.000 1.185 372 P CA 0.508 63.669 63.100 0.102 0.000 0.763 372 P CB 0.876 32.618 31.700 0.070 0.000 0.776 373 T N 2.573 117.207 114.554 0.133 0.000 2.900 373 T HA 0.597 4.947 4.350 -0.000 0.000 0.295 373 T C -1.234 173.567 174.700 0.167 0.000 1.044 373 T CA -0.610 61.599 62.100 0.182 0.000 0.995 373 T CB 0.873 69.852 68.868 0.186 0.000 1.072 373 T HN -0.005 nan 8.240 nan 0.000 0.473 374 V N 4.076 124.062 119.914 0.121 0.000 2.841 374 V HA 0.518 4.638 4.120 -0.000 0.000 0.310 374 V C -0.503 175.368 176.094 -0.372 0.000 1.090 374 V CA -0.898 61.385 62.300 -0.030 0.000 0.930 374 V CB 2.119 33.943 31.823 0.002 0.000 1.014 374 V HN 0.945 nan 8.190 nan 0.000 0.425 375 Q N 2.706 122.231 119.800 -0.458 0.000 2.303 375 Q HA 0.323 4.663 4.340 -0.000 0.000 0.257 375 Q C 0.040 175.839 176.000 -0.335 0.000 0.941 375 Q CA 0.100 55.391 55.803 -0.853 0.000 0.931 375 Q CB 0.661 29.006 28.738 -0.655 0.000 1.215 375 Q HN 0.752 nan 8.270 nan 0.000 0.437 376 W N 1.484 122.625 121.300 -0.265 0.000 1.673 376 W HA -0.409 4.251 4.660 -0.000 0.000 0.287 376 W C -0.345 176.142 176.519 -0.055 0.000 1.857 376 W CA 0.684 57.970 57.345 -0.097 0.000 2.204 376 W CB -1.237 28.187 29.460 -0.061 0.000 0.958 376 W HN 0.468 nan 8.180 nan 0.000 0.446 377 V N 0.704 120.760 119.914 0.236 0.000 2.876 377 V HA 0.473 4.593 4.120 -0.000 0.000 0.312 377 V C -2.196 173.944 176.094 0.076 0.000 1.085 377 V CA -1.661 60.718 62.300 0.132 0.000 0.945 377 V CB 1.754 33.641 31.823 0.105 0.000 1.017 377 V HN -0.214 nan 8.190 nan 0.000 0.428 378 P HA 0.456 nan 4.420 nan 0.000 0.279 378 P C -0.698 176.621 177.300 0.032 0.000 1.239 378 P CA -0.364 62.760 63.100 0.039 0.000 0.789 378 P CB 0.661 32.381 31.700 0.034 0.000 0.933 379 R N 0.870 121.386 120.500 0.027 0.000 2.700 379 R HA 0.474 4.814 4.340 -0.000 0.000 0.253 379 R C 1.892 178.199 176.300 0.013 0.000 1.091 379 R CA -0.661 55.451 56.100 0.020 0.000 1.104 379 R CB 0.098 30.412 30.300 0.023 0.000 1.202 379 R HN 0.501 nan 8.270 nan 0.000 0.532 380 G N 0.765 109.568 108.800 0.005 0.000 2.476 380 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 380 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 380 G C 0.833 175.733 174.900 -0.000 0.000 1.164 380 G CA 1.025 46.123 45.100 -0.003 0.000 0.768 380 G HN 0.548 nan 8.290 nan 0.000 0.560 381 E N 0.892 121.096 120.200 0.006 0.000 2.106 381 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 381 E C 2.193 178.804 176.600 0.019 0.000 0.984 381 E CA 1.018 57.424 56.400 0.011 0.000 0.806 381 E CB -0.166 29.543 29.700 0.015 0.000 0.750 381 E HN 0.319 nan 8.360 nan 0.000 0.458 382 D N 0.337 120.749 120.400 0.021 0.000 2.092 382 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 382 D C 1.935 178.248 176.300 0.022 0.000 0.994 382 D CA 0.967 54.981 54.000 0.025 0.000 0.828 382 D CB -0.177 40.639 40.800 0.026 0.000 0.963 382 D HN 0.191 nan 8.370 nan 0.000 0.450 383 L N 0.310 121.545 121.223 0.019 0.000 2.201 383 L HA -0.157 4.182 4.340 -0.000 0.000 0.212 383 L C 2.468 179.366 176.870 0.047 0.000 1.105 383 L CA 0.640 55.494 54.840 0.024 0.000 0.775 383 L CB -0.268 41.802 42.059 0.019 0.000 0.913 383 L HN 0.008 nan 8.230 nan 0.000 0.440 384 Q N 0.688 120.508 119.800 0.033 0.000 2.083 384 Q HA -0.210 4.130 4.340 -0.000 0.000 0.198 384 Q C 2.195 178.251 176.000 0.094 0.000 0.969 384 Q CA 1.431 57.262 55.803 0.047 0.000 0.838 384 Q CB -0.084 28.657 28.738 0.005 0.000 0.900 384 Q HN 0.128 nan 8.270 nan 0.000 0.436 385 R N -0.324 120.209 120.500 0.056 0.000 2.083 385 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 385 R C 2.189 178.513 176.300 0.040 0.000 1.137 385 R CA 2.127 58.255 56.100 0.047 0.000 0.951 385 R CB -1.233 29.086 30.300 0.032 0.000 0.851 385 R HN 0.455 nan 8.270 nan 0.000 0.434 386 C N -0.315 118.999 119.300 0.023 0.000 2.413 386 C HA -0.118 4.342 4.460 -0.000 0.000 0.276 386 C C 2.437 177.419 174.990 -0.014 0.000 1.248 386 C CA 0.974 59.973 59.018 -0.030 0.000 1.742 386 C CB -1.264 26.434 27.740 -0.070 0.000 2.017 386 C HN 0.606 nan 8.230 nan 0.000 0.481 387 Y N 1.748 122.008 120.300 -0.066 0.000 2.128 387 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 387 Y C 2.405 178.276 175.900 -0.048 0.000 1.154 387 Y CA 2.098 60.163 58.100 -0.058 0.000 1.149 387 Y CB -0.427 38.010 38.460 -0.038 0.000 0.976 387 Y HN 0.412 nan 8.280 nan 0.000 0.505 388 E N 0.046 120.322 120.200 0.127 0.000 2.110 388 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 388 E C 2.222 178.787 176.600 -0.058 0.000 0.988 388 E CA 1.319 57.748 56.400 0.048 0.000 0.804 388 E CB -0.242 29.514 29.700 0.092 0.000 0.745 388 E HN 0.507 nan 8.360 nan 0.000 0.458 389 L N -0.025 121.163 121.223 -0.058 0.000 2.056 389 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 389 L C 2.470 179.272 176.870 -0.113 0.000 1.078 389 L CA 1.146 55.945 54.840 -0.069 0.000 0.749 389 L CB -0.409 41.617 42.059 -0.055 0.000 0.901 389 L HN 0.237 nan 8.230 nan 0.000 0.433 390 G N -0.863 107.831 108.800 -0.176 0.000 2.443 390 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 390 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 390 G C 1.671 176.437 174.900 -0.224 0.000 1.131 390 G CA 0.381 45.358 45.100 -0.206 0.000 0.775 390 G HN 0.175 nan 8.290 nan 0.000 0.547 391 R N 0.506 120.841 120.500 -0.274 0.000 2.090 391 R HA 0.097 4.437 4.340 -0.000 0.000 0.228 391 R C 2.390 178.615 176.300 -0.125 0.000 1.110 391 R CA 1.538 57.495 56.100 -0.238 0.000 0.973 391 R CB -0.291 29.866 30.300 -0.238 0.000 0.869 391 R HN 0.376 nan 8.270 nan 0.000 0.440 392 K N 0.057 120.399 120.400 -0.097 0.000 2.025 392 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 392 K C 1.907 178.476 176.600 -0.052 0.000 1.049 392 K CA 1.629 57.882 56.287 -0.057 0.000 0.933 392 K CB -0.147 32.329 32.500 -0.040 0.000 0.714 392 K HN 0.140 nan 8.250 nan 0.000 0.438 393 I N 1.224 121.759 120.570 -0.060 0.000 2.208 393 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 393 I C 2.479 178.567 176.117 -0.048 0.000 1.097 393 I CA 1.261 62.534 61.300 -0.046 0.000 1.363 393 I CB -0.383 37.589 38.000 -0.047 0.000 1.051 393 I HN 0.298 nan 8.210 nan 0.000 0.413 394 A N 0.682 123.460 122.820 -0.069 0.000 1.933 394 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 394 A C 2.537 180.095 177.584 -0.044 0.000 1.175 394 A CA 1.854 53.854 52.037 -0.062 0.000 0.628 394 A CB -0.763 18.185 19.000 -0.086 0.000 0.814 394 A HN 0.448 nan 8.150 nan 0.000 0.444 395 A N -0.407 122.387 122.820 -0.044 0.000 1.933 395 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 395 A C 2.234 179.805 177.584 -0.020 0.000 1.175 395 A CA 1.773 53.793 52.037 -0.029 0.000 0.628 395 A CB -0.414 18.569 19.000 -0.028 0.000 0.814 395 A HN 0.559 nan 8.150 nan 0.000 0.444 396 R N -0.353 120.135 120.500 -0.020 0.000 2.073 396 R HA 0.102 4.442 4.340 -0.000 0.000 0.229 396 R C 1.664 177.959 176.300 -0.009 0.000 1.120 396 R CA 1.200 57.293 56.100 -0.012 0.000 0.967 396 R CB -0.332 29.961 30.300 -0.010 0.000 0.862 396 R HN 0.489 nan 8.270 nan 0.000 0.436 397 I N 1.573 122.136 120.570 -0.012 0.000 3.010 397 I HA -0.200 3.970 4.170 -0.000 0.000 0.271 397 I C 1.987 178.100 176.117 -0.007 0.000 1.293 397 I CA 0.554 61.849 61.300 -0.008 0.000 1.452 397 I CB -0.595 37.398 38.000 -0.012 0.000 1.082 397 I HN 0.368 nan 8.210 nan 0.000 0.484 398 A N 1.088 123.902 122.820 -0.010 0.000 2.433 398 A HA -0.435 3.885 4.320 -0.000 0.000 0.272 398 A C 0.994 178.575 177.584 -0.005 0.000 3.197 398 A CA 2.489 54.522 52.037 -0.008 0.000 1.025 398 A CB -0.945 18.051 19.000 -0.005 0.000 0.472 398 A HN 0.638 nan 8.150 nan 0.000 0.422 399 D N 0.000 120.399 120.400 -0.001 0.000 6.856 399 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 399 D CA 0.000 54.001 54.000 0.002 0.000 0.868 399 D CB 0.000 40.801 40.800 0.002 0.000 0.688 399 D HN 0.000 nan 8.370 nan 0.000 0.683