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_B DATA FIRST_RESID 2 DATA SEQUENCE SQPVAITDGI YWVGAVDWNI RYFHGPAFST HRGTTYNAYL IVDDKTALVD DATA SEQUENCE TVYEPFKEEL IAKLKQIKDP VKLDYLVVNH TESDHAGAFP AIMELCPDAH DATA SEQUENCE VLCTQRAFDS LKAHYSHIDF NYTIVKTGTS VSLGKRSLTF IEAPMLHWPD DATA SEQUENCE SMFTYVPEEA LLLPNDAFGQ HIATSVRFDD QVDAGLIMDE AAKYYANILM DATA SEQUENCE PFSNLITKKL DEIQKINLAI KTIAPSHGII WRKDPGRIIE AYARWAEGQG DATA SEQUENCE KAKAVIAYDT MWLSTEKMAH ALMDGLVAGG CEVKLFKLSV SDRNDVIKEI DATA SEQUENCE LDARAVLVGS PTINNDILPV VSPLLDDLVG LRPKNKVGLA FGAYGWGGGA DATA SEQUENCE QKILEERLKA AKIELIAEPG PTVQWVPRGE DLQRCYELGR KIAARIAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.661 174.600 0.102 0.000 1.055 2 S CA 0.000 58.274 58.200 0.124 0.000 1.107 2 S CB 0.000 63.260 63.200 0.100 0.000 0.593 3 Q N 2.070 121.949 119.800 0.131 0.000 2.230 3 Q HA 0.688 5.028 4.340 -0.000 0.000 0.253 3 Q C -2.954 173.150 176.000 0.173 0.000 0.919 3 Q CA -2.042 53.827 55.803 0.110 0.000 0.908 3 Q CB 0.932 29.731 28.738 0.102 0.000 1.245 3 Q HN 0.136 nan 8.270 nan 0.000 0.437 4 P HA 0.122 nan 4.420 nan 0.000 0.272 4 P C -1.106 176.371 177.300 0.295 0.000 1.240 4 P CA -0.418 62.773 63.100 0.152 0.000 0.791 4 P CB 0.754 32.413 31.700 -0.069 0.000 0.978 5 V N 0.862 121.063 119.914 0.478 0.000 2.577 5 V HA 0.539 4.659 4.120 -0.000 0.000 0.303 5 V C -0.096 176.328 176.094 0.551 0.000 1.042 5 V CA -0.973 61.595 62.300 0.446 0.000 0.872 5 V CB 1.631 33.646 31.823 0.320 0.000 0.998 5 V HN 0.661 nan 8.190 nan 0.000 0.423 6 A N 5.035 128.155 122.820 0.501 0.000 2.454 6 A HA 0.524 4.844 4.320 -0.000 0.000 0.260 6 A C 0.896 178.629 177.584 0.247 0.000 1.106 6 A CA -0.035 52.196 52.037 0.324 0.000 0.780 6 A CB 0.028 19.146 19.000 0.197 0.000 1.044 6 A HN 0.848 nan 8.150 nan 0.000 0.498 7 I N 1.077 121.750 120.570 0.171 0.000 2.852 7 I HA 0.049 4.219 4.170 -0.000 0.000 0.264 7 I C 1.169 177.272 176.117 -0.023 0.000 1.179 7 I CA 1.419 62.827 61.300 0.179 0.000 1.480 7 I CB 0.165 38.263 38.000 0.162 0.000 1.111 7 I HN 0.743 nan 8.210 nan 0.000 0.441 8 T N -0.063 114.434 114.554 -0.095 0.000 2.774 8 T HA 0.028 4.378 4.350 -0.000 0.000 0.325 8 T C -1.773 172.799 174.700 -0.214 0.000 1.753 8 T CA -0.905 61.117 62.100 -0.131 0.000 1.024 8 T CB 0.939 69.736 68.868 -0.119 0.000 1.628 8 T HN 0.324 nan 8.240 nan 0.000 0.497 9 D N 1.307 121.607 120.400 -0.167 0.000 2.586 9 D HA 0.265 4.905 4.640 -0.000 0.000 0.234 9 D C 1.333 177.495 176.300 -0.230 0.000 1.132 9 D CA 1.165 55.055 54.000 -0.183 0.000 0.860 9 D CB 0.148 40.902 40.800 -0.078 0.000 1.159 9 D HN 1.530 nan 8.370 nan 0.000 0.490 10 G N 2.525 111.121 108.800 -0.339 0.000 2.205 10 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.261 10 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.261 10 G C 0.380 175.132 174.900 -0.248 0.000 0.980 10 G CA 0.306 45.287 45.100 -0.199 0.000 0.632 10 G HN 0.656 nan 8.290 nan 0.000 0.533 11 I N 0.473 120.794 120.570 -0.415 0.000 2.382 11 I HA 0.562 4.732 4.170 -0.000 0.000 0.286 11 I C -0.554 175.398 176.117 -0.275 0.000 1.002 11 I CA -0.934 60.242 61.300 -0.206 0.000 1.135 11 I CB 1.199 39.132 38.000 -0.113 0.000 1.288 11 I HN 0.011 nan 8.210 nan 0.000 0.448 12 Y N 3.760 124.167 120.300 0.180 0.000 2.536 12 Y HA 0.340 4.890 4.550 -0.000 0.000 0.347 12 Y C -0.463 175.623 175.900 0.310 0.000 1.000 12 Y CA -0.788 57.448 58.100 0.226 0.000 1.051 12 Y CB 1.909 40.458 38.460 0.148 0.000 1.259 12 Y HN 0.566 nan 8.280 nan 0.000 0.468 13 W N 3.543 125.044 121.300 0.334 0.000 2.338 13 W HA 0.523 5.183 4.660 -0.000 0.000 0.307 13 W C -0.391 176.154 176.519 0.042 0.000 1.167 13 W CA -0.891 56.537 57.345 0.139 0.000 1.208 13 W CB 1.180 30.695 29.460 0.092 0.000 1.228 13 W HN 0.323 nan 8.180 nan 0.000 0.499 14 V N 4.706 124.149 119.914 -0.784 0.000 3.017 14 V HA 0.515 4.635 4.120 -0.000 0.000 0.354 14 V C 0.701 176.183 176.094 -1.020 0.000 1.389 14 V CA 0.073 61.938 62.300 -0.725 0.000 1.163 14 V CB -0.591 31.041 31.823 -0.319 0.000 1.178 14 V HN 0.703 nan 8.190 nan 0.000 0.547 15 G N 0.563 108.250 108.800 -1.856 0.000 2.489 15 G HA2 0.705 4.665 3.960 -0.000 0.000 0.271 15 G HA3 0.705 4.665 3.960 -0.000 0.000 0.271 15 G C -0.142 174.346 174.900 -0.687 0.000 1.427 15 G CA -0.089 44.365 45.100 -1.075 0.000 1.057 15 G HN 1.228 nan 8.290 nan 0.000 0.532 16 A N -1.811 120.922 122.820 -0.145 0.000 2.435 16 A HA 0.656 4.976 4.320 -0.000 0.000 0.304 16 A C -0.979 176.608 177.584 0.005 0.000 1.064 16 A CA -0.451 51.609 52.037 0.038 0.000 0.727 16 A CB 2.024 21.101 19.000 0.129 0.000 1.284 16 A HN 0.846 nan 8.150 nan 0.000 0.415 17 V N 1.958 121.873 119.914 0.001 0.000 2.427 17 V HA 0.341 4.461 4.120 -0.000 0.000 0.286 17 V C -0.604 175.267 176.094 -0.373 0.000 1.034 17 V CA -0.327 61.811 62.300 -0.270 0.000 0.893 17 V CB 1.622 33.256 31.823 -0.314 0.000 0.982 17 V HN 0.875 nan 8.190 nan 0.000 0.452 18 D N 3.617 123.683 120.400 -0.557 0.000 2.479 18 D HA 0.218 4.858 4.640 -0.000 0.000 0.247 18 D C 0.481 176.681 176.300 -0.166 0.000 1.119 18 D CA -0.393 53.427 54.000 -0.299 0.000 0.922 18 D CB 0.534 41.084 40.800 -0.416 0.000 1.014 18 D HN 0.531 nan 8.370 nan 0.000 0.510 19 W N 1.859 123.196 121.300 0.062 0.000 2.358 19 W HA -0.085 4.575 4.660 -0.000 0.000 0.303 19 W C 1.729 178.283 176.519 0.057 0.000 1.208 19 W CA 0.290 57.663 57.345 0.046 0.000 1.274 19 W CB -0.040 29.457 29.460 0.062 0.000 1.138 19 W HN 0.323 nan 8.180 nan 0.000 0.515 20 N N 0.141 119.040 118.700 0.333 0.000 2.336 20 N HA 0.055 4.795 4.740 -0.000 0.000 0.189 20 N C 0.385 176.000 175.510 0.175 0.000 1.113 20 N CA 0.241 53.430 53.050 0.233 0.000 0.858 20 N CB -0.082 38.538 38.487 0.221 0.000 0.970 20 N HN 0.157 nan 8.380 nan 0.000 0.471 21 I N 1.603 122.270 120.570 0.161 0.000 2.618 21 I HA -0.036 4.133 4.170 -0.000 0.000 0.284 21 I C 0.839 176.985 176.117 0.048 0.000 1.146 21 I CA 0.064 61.442 61.300 0.129 0.000 1.425 21 I CB 0.699 38.779 38.000 0.133 0.000 1.383 21 I HN -0.148 nan 8.210 nan 0.000 0.562 22 R N 5.607 126.126 120.500 0.031 0.000 2.419 22 R HA 0.219 4.559 4.340 -0.000 0.000 0.235 22 R C -1.208 174.811 176.300 -0.469 0.000 0.899 22 R CA 0.200 56.199 56.100 -0.168 0.000 1.048 22 R CB 0.292 30.512 30.300 -0.133 0.000 1.182 22 R HN 0.570 nan 8.270 nan 0.000 0.544 23 Y N -0.822 119.512 120.300 0.056 0.000 2.433 23 Y HA 0.383 4.933 4.550 -0.000 0.000 0.337 23 Y C -0.705 175.225 175.900 0.050 0.000 1.026 23 Y CA -1.159 56.973 58.100 0.053 0.000 1.037 23 Y CB 1.759 40.239 38.460 0.034 0.000 1.245 23 Y HN -0.205 nan 8.280 nan 0.000 0.443 24 F N 2.011 121.964 119.950 0.005 0.000 2.483 24 F HA 0.459 4.986 4.527 -0.000 0.000 0.329 24 F C 0.434 176.203 175.800 -0.053 0.000 1.064 24 F CA -0.449 57.426 58.000 -0.208 0.000 0.986 24 F CB 0.836 39.464 39.000 -0.621 0.000 1.218 24 F HN 0.739 nan 8.300 nan 0.000 0.484 25 H N 2.767 121.508 119.070 -0.548 0.000 2.677 25 H HA -0.170 4.386 4.556 -0.000 0.000 0.321 25 H C 0.901 176.178 175.328 -0.084 0.000 1.171 25 H CA 0.201 56.116 56.048 -0.222 0.000 1.139 25 H CB -1.174 28.607 29.762 0.031 0.000 1.515 25 H HN 1.129 nan 8.280 nan 0.000 0.423 26 G N -0.092 108.700 108.800 -0.013 0.000 2.602 26 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.310 26 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.310 26 G C -1.350 173.577 174.900 0.046 0.000 1.183 26 G CA 0.451 45.561 45.100 0.015 0.000 0.979 26 G HN 0.427 nan 8.290 nan 0.000 0.545 27 P HA 0.303 nan 4.420 nan 0.000 0.228 27 P C 2.127 179.485 177.300 0.097 0.000 1.166 27 P CA 2.314 65.387 63.100 -0.044 0.000 0.812 27 P CB -0.223 31.420 31.700 -0.095 0.000 0.857 28 A N -0.164 122.744 122.820 0.147 0.000 1.894 28 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 28 A C 0.882 178.619 177.584 0.255 0.000 1.237 28 A CA 1.543 53.702 52.037 0.203 0.000 0.660 28 A CB -1.577 17.595 19.000 0.286 0.000 0.835 28 A HN 0.284 nan 8.150 nan 0.000 0.461 29 F N 0.400 120.421 119.950 0.119 0.000 2.449 29 F HA 0.474 5.001 4.527 -0.000 0.000 0.342 29 F C 0.407 176.194 175.800 -0.022 0.000 1.127 29 F CA -0.489 57.517 58.000 0.010 0.000 0.975 29 F CB 1.618 40.563 39.000 -0.091 0.000 1.146 29 F HN 0.134 nan 8.300 nan 0.000 0.444 30 S N 2.825 118.341 115.700 -0.306 0.000 2.465 30 S HA 0.365 4.835 4.470 -0.000 0.000 0.279 30 S C -0.151 174.172 174.600 -0.462 0.000 1.201 30 S CA -0.400 57.545 58.200 -0.425 0.000 1.053 30 S CB 0.712 63.632 63.200 -0.468 0.000 0.953 30 S HN 0.719 nan 8.310 nan 0.000 0.488 31 T N 1.357 115.727 114.554 -0.307 0.000 3.145 31 T HA 0.313 4.663 4.350 -0.000 0.000 0.362 31 T C 0.709 175.315 174.700 -0.157 0.000 1.340 31 T CA -0.784 61.210 62.100 -0.177 0.000 1.069 31 T CB -0.128 68.651 68.868 -0.148 0.000 1.129 31 T HN 0.697 nan 8.240 nan 0.000 0.585 32 H N 2.683 121.677 119.070 -0.127 0.000 2.426 32 H HA -0.037 4.519 4.556 -0.000 0.000 0.298 32 H C 1.368 176.671 175.328 -0.042 0.000 1.107 32 H CA 1.201 57.189 56.048 -0.099 0.000 1.298 32 H CB 0.174 29.895 29.762 -0.067 0.000 1.377 32 H HN 0.558 nan 8.280 nan 0.000 0.519 33 R N 0.241 120.791 120.500 0.083 0.000 2.700 33 R HA 0.319 4.659 4.340 -0.000 0.000 0.377 33 R C 0.696 177.000 176.300 0.007 0.000 1.130 33 R CA 0.303 56.444 56.100 0.069 0.000 1.055 33 R CB 1.086 31.426 30.300 0.067 0.000 1.387 33 R HN 0.329 nan 8.270 nan 0.000 0.580 34 G N 0.685 109.469 108.800 -0.027 0.000 2.601 34 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.252 34 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.252 34 G C -0.122 174.651 174.900 -0.211 0.000 1.294 34 G CA 0.125 45.165 45.100 -0.100 0.000 0.912 34 G HN 0.334 nan 8.290 nan 0.000 0.574 35 T N -2.565 111.789 114.554 -0.333 0.000 2.653 35 T HA 0.826 5.176 4.350 -0.000 0.000 0.306 35 T C -0.185 174.177 174.700 -0.564 0.000 1.426 35 T CA 1.211 63.073 62.100 -0.398 0.000 1.008 35 T CB 1.125 69.739 68.868 -0.424 0.000 1.692 35 T HN 2.568 nan 8.240 nan 0.000 0.483 36 T N -0.162 114.075 114.554 -0.527 0.000 2.865 36 T HA 0.750 5.100 4.350 -0.000 0.000 0.294 36 T C -1.989 172.427 174.700 -0.473 0.000 1.119 36 T CA -0.617 61.159 62.100 -0.540 0.000 1.007 36 T CB 1.467 70.191 68.868 -0.239 0.000 1.225 36 T HN 0.520 nan 8.240 nan 0.000 0.515 37 Y N 0.944 121.274 120.300 0.050 0.000 2.376 37 Y HA 0.494 5.044 4.550 -0.000 0.000 0.326 37 Y C 0.144 176.056 175.900 0.020 0.000 0.970 37 Y CA -1.387 56.770 58.100 0.096 0.000 1.248 37 Y CB 1.010 39.488 38.460 0.030 0.000 1.117 37 Y HN 0.557 nan 8.280 nan 0.000 0.476 38 N N 2.560 121.335 118.700 0.124 0.000 2.455 38 N HA 0.707 5.447 4.740 -0.000 0.000 0.280 38 N C -0.728 174.566 175.510 -0.359 0.000 1.055 38 N CA -0.248 52.764 53.050 -0.064 0.000 0.961 38 N CB 1.909 40.467 38.487 0.119 0.000 1.121 38 N HN 0.695 nan 8.380 nan 0.000 0.476 39 A N 2.257 124.613 122.820 -0.774 0.000 2.455 39 A HA 0.657 4.977 4.320 -0.000 0.000 0.300 39 A C -1.779 175.253 177.584 -0.919 0.000 1.040 39 A CA -0.615 51.048 52.037 -0.623 0.000 0.697 39 A CB 0.942 19.735 19.000 -0.345 0.000 1.265 39 A HN 0.553 nan 8.150 nan 0.000 0.407 40 Y N 0.856 121.145 120.300 -0.020 0.000 2.409 40 Y HA 0.601 5.151 4.550 -0.000 0.000 0.343 40 Y C -0.316 175.617 175.900 0.054 0.000 0.973 40 Y CA -0.925 57.192 58.100 0.029 0.000 1.064 40 Y CB 2.094 40.587 38.460 0.055 0.000 1.207 40 Y HN 0.574 nan 8.280 nan 0.000 0.452 41 L N 5.239 126.595 121.223 0.222 0.000 2.277 41 L HA 0.567 4.907 4.340 -0.000 0.000 0.284 41 L C -1.063 175.936 176.870 0.214 0.000 1.028 41 L CA -0.423 54.535 54.840 0.198 0.000 0.835 41 L CB 0.128 42.300 42.059 0.188 0.000 1.215 41 L HN 0.526 nan 8.230 nan 0.000 0.425 42 I N 6.193 126.859 120.570 0.161 0.000 2.291 42 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 42 I C -0.330 175.859 176.117 0.119 0.000 1.050 42 I CA -0.720 60.645 61.300 0.109 0.000 1.245 42 I CB 1.157 39.198 38.000 0.069 0.000 1.405 42 I HN 0.230 nan 8.210 nan 0.000 0.478 43 V N 6.176 126.160 119.914 0.116 0.000 2.465 43 V HA 0.408 4.528 4.120 -0.000 0.000 0.279 43 V C 0.037 176.180 176.094 0.082 0.000 1.045 43 V CA 0.088 62.461 62.300 0.121 0.000 0.938 43 V CB 1.436 33.357 31.823 0.164 0.000 0.986 43 V HN 0.756 nan 8.190 nan 0.000 0.467 44 D N 1.428 121.879 120.400 0.086 0.000 2.992 44 D HA 0.127 4.767 4.640 -0.000 0.000 0.349 44 D C 0.230 176.574 176.300 0.073 0.000 1.393 44 D CA -0.458 53.584 54.000 0.070 0.000 0.887 44 D CB 1.699 42.539 40.800 0.067 0.000 1.447 44 D HN 0.399 nan 8.370 nan 0.000 0.524 45 D N 0.126 120.566 120.400 0.066 0.000 2.158 45 D HA -0.099 4.540 4.640 -0.000 0.000 0.197 45 D C 0.144 176.489 176.300 0.075 0.000 0.995 45 D CA 1.493 55.530 54.000 0.061 0.000 0.846 45 D CB 0.241 41.074 40.800 0.056 0.000 0.941 45 D HN 0.120 nan 8.370 nan 0.000 0.456 46 K N 0.154 120.618 120.400 0.108 0.000 2.270 46 K HA 0.374 4.694 4.320 -0.000 0.000 0.255 46 K C -0.325 176.373 176.600 0.163 0.000 0.936 46 K CA -0.476 55.893 56.287 0.136 0.000 0.809 46 K CB 2.328 34.963 32.500 0.224 0.000 1.131 46 K HN -0.043 nan 8.250 nan 0.000 0.427 47 T N -1.255 113.387 114.554 0.148 0.000 2.824 47 T HA 0.716 5.066 4.350 -0.000 0.000 0.280 47 T C -0.327 174.500 174.700 0.211 0.000 0.995 47 T CA -0.896 61.298 62.100 0.158 0.000 1.009 47 T CB 1.694 70.634 68.868 0.120 0.000 0.955 47 T HN 0.564 nan 8.240 nan 0.000 0.452 48 A N 2.750 125.703 122.820 0.220 0.000 2.350 48 A HA 0.794 5.114 4.320 -0.000 0.000 0.324 48 A C -0.969 176.731 177.584 0.194 0.000 1.118 48 A CA -0.964 51.227 52.037 0.258 0.000 0.783 48 A CB 1.381 20.541 19.000 0.266 0.000 1.236 48 A HN 0.962 nan 8.150 nan 0.000 0.457 49 L N 2.758 124.096 121.223 0.191 0.000 2.313 49 L HA 0.654 4.994 4.340 -0.000 0.000 0.283 49 L C -1.005 175.965 176.870 0.167 0.000 1.013 49 L CA -0.290 54.639 54.840 0.149 0.000 0.816 49 L CB 1.857 43.980 42.059 0.107 0.000 1.236 49 L HN 0.401 nan 8.230 nan 0.000 0.419 50 V N 5.288 125.302 119.914 0.167 0.000 2.348 50 V HA 0.459 4.579 4.120 -0.000 0.000 0.270 50 V C -0.548 175.630 176.094 0.140 0.000 1.037 50 V CA -0.518 61.893 62.300 0.186 0.000 0.872 50 V CB 0.409 32.372 31.823 0.233 0.000 1.002 50 V HN 0.932 nan 8.190 nan 0.000 0.464 51 D N 2.229 122.708 120.400 0.131 0.000 10.890 51 D HA -0.146 4.494 4.640 -0.000 0.000 0.359 51 D C 0.517 176.858 176.300 0.069 0.000 3.118 51 D CA 1.247 55.307 54.000 0.100 0.000 2.613 51 D CB 0.063 40.906 40.800 0.071 0.000 1.178 51 D HN 0.832 nan 8.370 nan 0.000 0.941 52 T N -2.894 111.709 114.554 0.082 0.000 2.624 52 T HA 0.759 5.109 4.350 -0.000 0.000 0.223 52 T C 0.366 175.095 174.700 0.049 0.000 0.992 52 T CA -0.143 61.985 62.100 0.047 0.000 1.111 52 T CB 0.756 69.658 68.868 0.056 0.000 2.611 52 T HN 0.427 nan 8.240 nan 0.000 0.489 53 V N -0.238 119.699 119.914 0.039 0.000 3.188 53 V HA 0.440 4.560 4.120 -0.000 0.000 0.305 53 V C -1.566 174.515 176.094 -0.021 0.000 1.232 53 V CA -1.269 61.053 62.300 0.036 0.000 1.043 53 V CB 2.150 34.001 31.823 0.047 0.000 1.068 53 V HN 0.802 nan 8.190 nan 0.000 0.439 54 Y N 2.097 122.157 120.300 -0.400 0.000 2.721 54 Y HA 0.028 4.578 4.550 -0.000 0.000 0.329 54 Y C 1.641 177.482 175.900 -0.099 0.000 1.211 54 Y CA 0.548 58.388 58.100 -0.433 0.000 1.512 54 Y CB 0.508 38.374 38.460 -0.991 0.000 1.249 54 Y HN 0.865 nan 8.280 nan 0.000 0.549 55 E N 6.336 126.313 120.200 -0.372 0.000 2.108 55 E HA -0.230 4.120 4.350 -0.000 0.000 0.203 55 E C -0.969 175.431 176.600 -0.334 0.000 1.022 55 E CA 2.204 58.411 56.400 -0.321 0.000 0.823 55 E CB -1.080 28.449 29.700 -0.285 0.000 0.744 55 E HN 0.643 nan 8.360 nan 0.000 0.456 56 P HA -0.086 nan 4.420 nan 0.000 0.231 56 P C 0.264 177.283 177.300 -0.467 0.000 1.158 56 P CA 1.002 63.836 63.100 -0.442 0.000 0.763 56 P CB -0.293 31.120 31.700 -0.477 0.000 0.805 57 F N -0.905 118.984 119.950 -0.102 0.000 2.683 57 F HA 0.188 4.715 4.527 -0.000 0.000 0.306 57 F C 1.902 177.684 175.800 -0.030 0.000 1.102 57 F CA -0.455 57.550 58.000 0.008 0.000 1.244 57 F CB -0.034 39.047 39.000 0.135 0.000 1.029 57 F HN -0.146 nan 8.300 nan 0.000 0.545 58 K N 0.176 120.591 120.400 0.024 0.000 2.113 58 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 58 K C 1.147 177.740 176.600 -0.011 0.000 1.047 58 K CA 2.079 58.360 56.287 -0.010 0.000 0.928 58 K CB -0.320 32.144 32.500 -0.060 0.000 0.716 58 K HN 0.141 nan 8.250 nan 0.000 0.446 59 E N 1.205 121.392 120.200 -0.022 0.000 2.085 59 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 59 E C 2.078 178.682 176.600 0.007 0.000 0.994 59 E CA 1.362 57.750 56.400 -0.019 0.000 0.801 59 E CB -0.103 29.579 29.700 -0.029 0.000 0.743 59 E HN 0.367 nan 8.360 nan 0.000 0.453 60 E N -0.013 120.217 120.200 0.051 0.000 2.106 60 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 60 E C 2.068 178.666 176.600 -0.003 0.000 0.984 60 E CA 0.429 56.867 56.400 0.063 0.000 0.806 60 E CB -0.230 29.570 29.700 0.167 0.000 0.750 60 E HN 0.186 nan 8.360 nan 0.000 0.458 61 L N 1.152 122.367 121.223 -0.013 0.000 1.976 61 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 61 L C 2.239 179.067 176.870 -0.069 0.000 1.071 61 L CA 1.583 56.380 54.840 -0.073 0.000 0.746 61 L CB -0.803 41.224 42.059 -0.054 0.000 0.890 61 L HN 0.033 nan 8.230 nan 0.000 0.432 62 I N -0.048 120.495 120.570 -0.047 0.000 2.151 62 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 62 I C 2.606 178.698 176.117 -0.041 0.000 1.080 62 I CA 1.437 62.711 61.300 -0.044 0.000 1.339 62 I CB -0.671 37.305 38.000 -0.040 0.000 1.039 62 I HN 0.446 nan 8.210 nan 0.000 0.409 63 A N 0.334 123.135 122.820 -0.032 0.000 1.940 63 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 63 A C 2.329 179.890 177.584 -0.038 0.000 1.176 63 A CA 1.670 53.692 52.037 -0.025 0.000 0.631 63 A CB -0.415 18.581 19.000 -0.006 0.000 0.814 63 A HN 0.344 nan 8.150 nan 0.000 0.446 64 K N -0.624 119.741 120.400 -0.057 0.000 2.116 64 K HA 0.089 4.409 4.320 -0.000 0.000 0.203 64 K C 1.884 178.426 176.600 -0.097 0.000 1.052 64 K CA 0.893 57.130 56.287 -0.083 0.000 0.952 64 K CB -0.282 32.138 32.500 -0.132 0.000 0.729 64 K HN 0.463 nan 8.250 nan 0.000 0.446 65 L N 1.126 122.298 121.223 -0.085 0.000 2.012 65 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 65 L C 2.219 179.052 176.870 -0.062 0.000 1.073 65 L CA 1.498 56.297 54.840 -0.069 0.000 0.748 65 L CB -0.362 41.668 42.059 -0.048 0.000 0.891 65 L HN 0.131 nan 8.230 nan 0.000 0.431 66 K N -0.380 119.990 120.400 -0.050 0.000 2.280 66 K HA -0.212 4.108 4.320 -0.000 0.000 0.202 66 K C 2.033 178.604 176.600 -0.050 0.000 1.047 66 K CA 0.999 57.261 56.287 -0.041 0.000 0.942 66 K CB -0.039 32.443 32.500 -0.031 0.000 0.739 66 K HN 0.385 nan 8.250 nan 0.000 0.457 67 Q N -0.075 119.683 119.800 -0.069 0.000 2.378 67 Q HA -0.010 4.330 4.340 -0.000 0.000 0.205 67 Q C 1.539 177.464 176.000 -0.125 0.000 0.954 67 Q CA 0.432 56.187 55.803 -0.081 0.000 0.901 67 Q CB 0.387 29.079 28.738 -0.077 0.000 0.981 67 Q HN 0.233 nan 8.270 nan 0.000 0.483 68 I N -0.201 120.279 120.570 -0.151 0.000 2.628 68 I HA 0.031 4.201 4.170 -0.000 0.000 0.255 68 I C 0.424 176.500 176.117 -0.068 0.000 1.119 68 I CA 0.845 62.033 61.300 -0.187 0.000 1.448 68 I CB 0.103 37.964 38.000 -0.231 0.000 1.133 68 I HN -0.077 nan 8.210 nan 0.000 0.438 69 K N 1.198 121.574 120.400 -0.041 0.000 2.606 69 K HA 0.207 4.527 4.320 -0.000 0.000 0.259 69 K C -1.655 174.937 176.600 -0.013 0.000 1.001 69 K CA -0.235 56.045 56.287 -0.011 0.000 0.881 69 K CB 1.216 33.723 32.500 0.012 0.000 1.288 69 K HN -0.162 nan 8.250 nan 0.000 0.452 70 D N 5.279 125.672 120.400 -0.011 0.000 2.349 70 D HA 0.661 5.301 4.640 -0.000 0.000 0.232 70 D C -2.467 173.829 176.300 -0.005 0.000 1.071 70 D CA -0.799 53.195 54.000 -0.011 0.000 0.832 70 D CB 1.070 41.862 40.800 -0.013 0.000 1.086 70 D HN 0.512 nan 8.370 nan 0.000 0.504 71 P HA -0.056 nan 4.420 nan 0.000 0.420 71 P C -1.281 176.017 177.300 -0.004 0.000 1.759 71 P CA -0.460 62.636 63.100 -0.006 0.000 1.344 71 P CB 0.176 31.875 31.700 -0.003 0.000 3.003 72 V N 4.728 124.637 119.914 -0.008 0.000 2.509 72 V HA -0.069 4.051 4.120 -0.000 0.000 0.297 72 V C 1.943 178.039 176.094 0.003 0.000 1.014 72 V CA 0.721 63.019 62.300 -0.004 0.000 1.127 72 V CB 0.675 32.491 31.823 -0.012 0.000 0.925 72 V HN 0.532 nan 8.190 nan 0.000 0.480 73 K N 3.739 124.147 120.400 0.014 0.000 1.979 73 K HA 0.044 4.364 4.320 -0.000 0.000 0.213 73 K C 0.375 176.989 176.600 0.022 0.000 1.036 73 K CA 0.513 56.812 56.287 0.019 0.000 0.954 73 K CB -0.324 32.195 32.500 0.031 0.000 0.743 73 K HN 0.427 nan 8.250 nan 0.000 0.443 74 L N 2.360 123.607 121.223 0.041 0.000 3.181 74 L HA -0.195 4.145 4.340 -0.000 0.000 0.603 74 L C 0.278 177.165 176.870 0.028 0.000 1.006 74 L CA 0.610 55.482 54.840 0.053 0.000 1.280 74 L CB -0.763 41.322 42.059 0.044 0.000 1.439 74 L HN 0.426 nan 8.230 nan 0.000 0.722 75 D N 1.695 122.106 120.400 0.018 0.000 2.323 75 D HA 0.075 4.715 4.640 -0.000 0.000 0.218 75 D C 0.159 176.304 176.300 -0.258 0.000 0.973 75 D CA 1.088 55.000 54.000 -0.147 0.000 0.890 75 D CB 0.219 40.897 40.800 -0.202 0.000 1.011 75 D HN 0.468 nan 8.370 nan 0.000 0.499 76 Y N -0.082 120.316 120.300 0.163 0.000 2.499 76 Y HA 0.517 5.067 4.550 -0.000 0.000 0.347 76 Y C -0.318 175.694 175.900 0.187 0.000 0.987 76 Y CA -0.857 57.368 58.100 0.209 0.000 1.044 76 Y CB 2.543 41.134 38.460 0.219 0.000 1.245 76 Y HN -0.263 nan 8.280 nan 0.000 0.461 77 L N 3.705 125.159 121.223 0.385 0.000 2.415 77 L HA 0.590 4.930 4.340 -0.000 0.000 0.268 77 L C -1.527 175.521 176.870 0.297 0.000 0.984 77 L CA -0.856 54.155 54.840 0.284 0.000 0.853 77 L CB 0.866 43.068 42.059 0.239 0.000 1.215 77 L HN 0.457 nan 8.230 nan 0.000 0.419 78 V N 5.179 125.262 119.914 0.281 0.000 2.498 78 V HA 0.249 4.369 4.120 -0.000 0.000 0.279 78 V C 0.138 176.362 176.094 0.216 0.000 1.048 78 V CA -0.407 62.069 62.300 0.293 0.000 0.967 78 V CB 1.574 33.595 31.823 0.330 0.000 0.988 78 V HN 0.461 nan 8.190 nan 0.000 0.473 79 V N 4.896 124.921 119.914 0.185 0.000 2.289 79 V HA 0.236 4.356 4.120 -0.000 0.000 0.272 79 V C 0.762 176.956 176.094 0.166 0.000 1.026 79 V CA -0.415 61.955 62.300 0.117 0.000 0.807 79 V CB 0.689 32.502 31.823 -0.016 0.000 1.044 79 V HN 0.928 nan 8.190 nan 0.000 0.443 80 N N 1.915 120.736 118.700 0.201 0.000 2.309 80 N HA -0.053 4.687 4.740 -0.000 0.000 0.182 80 N C 0.348 176.025 175.510 0.278 0.000 1.018 80 N CA 0.911 54.105 53.050 0.239 0.000 0.876 80 N CB 0.083 38.704 38.487 0.222 0.000 0.972 80 N HN 0.751 nan 8.380 nan 0.000 0.434 81 H N -2.019 117.115 119.070 0.107 0.000 3.085 81 H HA 0.228 4.784 4.556 -0.000 0.000 0.356 81 H C -0.510 174.884 175.328 0.110 0.000 1.178 81 H CA -1.042 55.077 56.048 0.119 0.000 1.214 81 H CB 1.013 30.832 29.762 0.094 0.000 1.881 81 H HN -0.042 nan 8.280 nan 0.000 0.538 82 T N 0.453 114.948 114.554 -0.098 0.000 3.176 82 T HA 0.212 4.562 4.350 -0.000 0.000 0.263 82 T C 0.641 175.162 174.700 -0.299 0.000 1.021 82 T CA -0.357 61.657 62.100 -0.144 0.000 0.905 82 T CB -0.103 68.748 68.868 -0.029 0.000 1.057 82 T HN 0.573 nan 8.240 nan 0.000 0.558 83 E N 0.927 120.603 120.200 -0.874 0.000 2.435 83 E HA 0.156 4.506 4.350 -0.000 0.000 0.256 83 E C 1.310 177.696 176.600 -0.357 0.000 1.245 83 E CA 0.053 55.957 56.400 -0.827 0.000 0.989 83 E CB 0.524 29.545 29.700 -1.132 0.000 0.983 83 E HN 0.172 nan 8.360 nan 0.000 0.480 84 S N 0.272 115.836 115.700 -0.226 0.000 2.428 84 S HA -0.123 4.347 4.470 -0.000 0.000 0.230 84 S C 1.148 175.725 174.600 -0.038 0.000 1.014 84 S CA 1.339 59.494 58.200 -0.075 0.000 0.957 84 S CB -0.261 62.946 63.200 0.012 0.000 0.784 84 S HN 0.633 nan 8.310 nan 0.000 0.499 85 D N -0.425 119.864 120.400 -0.186 0.000 2.312 85 D HA -0.123 4.517 4.640 -0.000 0.000 0.211 85 D C 1.078 177.138 176.300 -0.399 0.000 0.964 85 D CA 0.940 54.765 54.000 -0.292 0.000 0.877 85 D CB -0.464 40.272 40.800 -0.106 0.000 0.924 85 D HN 0.578 nan 8.370 nan 0.000 0.515 86 H N -0.261 118.837 119.070 0.046 0.000 2.927 86 H HA 0.451 5.007 4.556 -0.000 0.000 0.255 86 H C 1.323 176.651 175.328 0.000 0.000 0.974 86 H CA 0.638 56.704 56.048 0.030 0.000 1.199 86 H CB 0.658 30.448 29.762 0.046 0.000 1.447 86 H HN 0.267 nan 8.280 nan 0.000 0.467 87 A N 0.817 123.665 122.820 0.045 0.000 2.390 87 A HA 0.323 4.643 4.320 -0.000 0.000 0.232 87 A C 2.305 179.920 177.584 0.052 0.000 1.233 87 A CA 0.578 52.632 52.037 0.028 0.000 0.907 87 A CB -0.295 18.696 19.000 -0.014 0.000 0.967 87 A HN 0.321 nan 8.150 nan 0.000 0.512 88 G N -0.012 108.816 108.800 0.047 0.000 2.448 88 G HA2 0.076 4.036 3.960 -0.000 0.000 0.219 88 G HA3 0.076 4.036 3.960 -0.000 0.000 0.219 88 G C 1.184 176.047 174.900 -0.061 0.000 1.127 88 G CA 1.034 46.151 45.100 0.027 0.000 0.766 88 G HN 0.787 nan 8.290 nan 0.000 0.552 89 A N -0.383 122.409 122.820 -0.047 0.000 2.415 89 A HA 0.504 4.824 4.320 -0.000 0.000 0.248 89 A C 1.457 178.997 177.584 -0.073 0.000 1.299 89 A CA -0.361 51.633 52.037 -0.071 0.000 0.899 89 A CB -0.305 18.669 19.000 -0.044 0.000 0.997 89 A HN 0.257 nan 8.150 nan 0.000 0.506 90 F N 2.051 121.816 119.950 -0.308 0.000 2.069 90 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 90 F C -0.829 174.747 175.800 -0.372 0.000 1.113 90 F CA 1.833 59.611 58.000 -0.370 0.000 1.214 90 F CB -1.080 37.593 39.000 -0.545 0.000 0.978 90 F HN 0.188 nan 8.300 nan 0.000 0.474 91 P HA -0.205 nan 4.420 nan 0.000 0.215 91 P C 1.629 178.733 177.300 -0.327 0.000 1.157 91 P CA 2.632 65.467 63.100 -0.442 0.000 0.874 91 P CB -0.384 31.144 31.700 -0.287 0.000 0.790 92 A N -0.719 121.963 122.820 -0.230 0.000 1.940 92 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 92 A C 2.178 179.661 177.584 -0.168 0.000 1.176 92 A CA 1.515 53.453 52.037 -0.164 0.000 0.631 92 A CB -1.506 17.423 19.000 -0.119 0.000 0.814 92 A HN 0.058 nan 8.150 nan 0.000 0.446 93 I N -1.463 118.991 120.570 -0.194 0.000 2.286 93 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 93 I C 2.441 178.433 176.117 -0.210 0.000 1.104 93 I CA 1.433 62.638 61.300 -0.157 0.000 1.397 93 I CB -0.919 37.023 38.000 -0.098 0.000 1.072 93 I HN 0.281 nan 8.210 nan 0.000 0.417 94 M N 0.733 120.100 119.600 -0.388 0.000 2.149 94 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 94 M C 2.000 178.165 176.300 -0.224 0.000 1.064 94 M CA 1.604 56.663 55.300 -0.402 0.000 1.102 94 M CB -0.652 31.499 32.600 -0.749 0.000 1.369 94 M HN 0.081 nan 8.290 nan 0.000 0.408 95 E N -0.652 119.425 120.200 -0.204 0.000 2.204 95 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 95 E C 1.742 178.288 176.600 -0.089 0.000 0.989 95 E CA 0.829 57.154 56.400 -0.124 0.000 0.824 95 E CB -0.325 29.307 29.700 -0.113 0.000 0.756 95 E HN 0.380 nan 8.360 nan 0.000 0.477 96 L N -0.463 120.704 121.223 -0.095 0.000 2.341 96 L HA 0.123 4.463 4.340 -0.000 0.000 0.214 96 L C -0.100 176.740 176.870 -0.049 0.000 1.115 96 L CA 0.801 55.602 54.840 -0.065 0.000 0.820 96 L CB -0.015 42.005 42.059 -0.064 0.000 0.944 96 L HN 0.180 nan 8.230 nan 0.000 0.452 97 C N 0.256 119.522 119.300 -0.057 0.000 3.452 97 C HA 0.267 4.727 4.460 -0.000 0.000 0.251 97 C C -1.302 173.668 174.990 -0.033 0.000 1.160 97 C CA -0.695 58.303 59.018 -0.033 0.000 1.328 97 C CB 0.674 28.402 27.740 -0.020 0.000 1.819 97 C HN 0.144 nan 8.230 nan 0.000 0.543 98 P HA -0.096 nan 4.420 nan 0.000 0.222 98 P C 0.978 178.297 177.300 0.031 0.000 1.147 98 P CA 1.523 64.619 63.100 -0.006 0.000 0.790 98 P CB 0.236 31.936 31.700 -0.001 0.000 0.780 99 D N -0.811 119.604 120.400 0.026 0.000 2.347 99 D HA 0.054 4.694 4.640 -0.000 0.000 0.213 99 D C 0.889 177.227 176.300 0.062 0.000 0.985 99 D CA 0.242 54.269 54.000 0.044 0.000 0.879 99 D CB -0.507 40.308 40.800 0.025 0.000 0.919 99 D HN 0.060 nan 8.370 nan 0.000 0.526 100 A N 0.905 123.756 122.820 0.051 0.000 2.587 100 A HA -0.101 4.219 4.320 -0.000 0.000 0.235 100 A C -0.099 177.573 177.584 0.146 0.000 1.044 100 A CA 0.415 52.496 52.037 0.073 0.000 0.754 100 A CB -0.325 18.713 19.000 0.064 0.000 0.968 100 A HN 0.208 nan 8.150 nan 0.000 0.509 101 H N 1.737 120.850 119.070 0.071 0.000 2.652 101 H HA 0.441 4.997 4.556 -0.000 0.000 0.298 101 H C -0.326 175.217 175.328 0.360 0.000 1.076 101 H CA -0.083 56.079 56.048 0.191 0.000 1.360 101 H CB 0.784 30.582 29.762 0.060 0.000 1.421 101 H HN 0.391 nan 8.280 nan 0.000 0.464 102 V N 7.446 127.491 119.914 0.219 0.000 2.508 102 V HA 0.063 4.183 4.120 -0.000 0.000 0.281 102 V C 0.141 176.444 176.094 0.348 0.000 1.041 102 V CA -0.170 62.332 62.300 0.337 0.000 1.016 102 V CB 0.509 32.589 31.823 0.429 0.000 0.984 102 V HN 0.637 nan 8.190 nan 0.000 0.478 103 L N 6.731 128.140 121.223 0.310 0.000 2.294 103 L HA 0.678 5.018 4.340 -0.000 0.000 0.283 103 L C -0.167 176.754 176.870 0.085 0.000 1.015 103 L CA -0.201 54.738 54.840 0.166 0.000 0.831 103 L CB 1.188 43.312 42.059 0.108 0.000 1.217 103 L HN 0.943 nan 8.230 nan 0.000 0.420 104 C N -0.407 118.927 119.300 0.056 0.000 3.332 104 C HA 0.795 5.255 4.460 -0.000 0.000 0.329 104 C C 0.611 175.629 174.990 0.047 0.000 1.434 104 C CA -0.642 58.419 59.018 0.072 0.000 1.314 104 C CB 1.405 29.223 27.740 0.130 0.000 1.664 104 C HN 0.781 nan 8.230 nan 0.000 0.457 105 T N -0.858 113.741 114.554 0.075 0.000 2.754 105 T HA 0.326 4.676 4.350 -0.000 0.000 0.286 105 T C 0.795 175.551 174.700 0.093 0.000 0.997 105 T CA 0.726 62.863 62.100 0.061 0.000 0.982 105 T CB 0.656 69.566 68.868 0.070 0.000 1.027 105 T HN 1.016 nan 8.240 nan 0.000 0.529 106 Q N 0.512 120.351 119.800 0.066 0.000 1.990 106 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 106 Q C 2.361 178.436 176.000 0.125 0.000 0.980 106 Q CA 1.648 57.500 55.803 0.082 0.000 0.832 106 Q CB -0.283 28.478 28.738 0.039 0.000 0.897 106 Q HN 0.609 nan 8.270 nan 0.000 0.427 107 R N 0.368 120.914 120.500 0.077 0.000 2.127 107 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 107 R C 2.145 178.490 176.300 0.075 0.000 1.134 107 R CA 1.254 57.388 56.100 0.056 0.000 0.975 107 R CB -1.329 28.985 30.300 0.024 0.000 0.865 107 R HN 0.409 nan 8.270 nan 0.000 0.447 108 A N 1.158 124.042 122.820 0.107 0.000 1.877 108 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 108 A C 2.089 179.721 177.584 0.079 0.000 1.186 108 A CA 1.203 53.303 52.037 0.105 0.000 0.620 108 A CB -0.749 18.322 19.000 0.119 0.000 0.822 108 A HN 0.286 nan 8.150 nan 0.000 0.443 109 F N 1.411 121.346 119.950 -0.025 0.000 2.161 109 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 109 F C 1.842 177.624 175.800 -0.030 0.000 1.089 109 F CA 2.113 60.081 58.000 -0.053 0.000 1.282 109 F CB -0.102 38.821 39.000 -0.128 0.000 1.010 109 F HN 0.285 nan 8.300 nan 0.000 0.485 110 D N -0.842 119.599 120.400 0.068 0.000 2.097 110 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 110 D C 2.468 178.709 176.300 -0.097 0.000 0.984 110 D CA 1.494 55.483 54.000 -0.019 0.000 0.826 110 D CB -0.752 40.065 40.800 0.029 0.000 0.973 110 D HN 0.300 nan 8.370 nan 0.000 0.460 111 S N 0.262 115.933 115.700 -0.048 0.000 2.359 111 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 111 S C 1.934 176.544 174.600 0.017 0.000 1.035 111 S CA 0.586 58.793 58.200 0.012 0.000 1.018 111 S CB -0.316 62.926 63.200 0.071 0.000 0.876 111 S HN 0.048 nan 8.310 nan 0.000 0.448 112 L N 1.872 123.043 121.223 -0.086 0.000 2.042 112 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 112 L C 2.312 179.137 176.870 -0.076 0.000 1.076 112 L CA 1.841 56.604 54.840 -0.128 0.000 0.749 112 L CB -0.690 41.189 42.059 -0.300 0.000 0.893 112 L HN 0.154 nan 8.230 nan 0.000 0.432 113 K N -0.727 119.562 120.400 -0.186 0.000 2.148 113 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 113 K C 2.050 178.573 176.600 -0.128 0.000 1.050 113 K CA 1.219 57.427 56.287 -0.132 0.000 0.942 113 K CB -0.641 31.721 32.500 -0.231 0.000 0.724 113 K HN 0.402 nan 8.250 nan 0.000 0.446 114 A N 0.500 123.205 122.820 -0.192 0.000 1.854 114 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 114 A C 1.767 179.107 177.584 -0.406 0.000 1.192 114 A CA 1.284 53.149 52.037 -0.287 0.000 0.611 114 A CB -0.734 18.053 19.000 -0.355 0.000 0.832 114 A HN 0.367 nan 8.150 nan 0.000 0.442 115 H N -3.056 115.755 119.070 -0.432 0.000 2.524 115 H HA 0.035 4.591 4.556 -0.000 0.000 0.282 115 H C 0.888 175.618 175.328 -0.996 0.000 1.016 115 H CA 1.779 57.379 56.048 -0.747 0.000 1.270 115 H CB 0.054 29.225 29.762 -0.986 0.000 1.394 115 H HN 0.669 nan 8.280 nan 0.000 0.568 116 Y N -1.635 118.682 120.300 0.028 0.000 2.640 116 Y HA 0.075 4.625 4.550 -0.000 0.000 0.274 116 Y C 1.548 177.421 175.900 -0.044 0.000 1.164 116 Y CA 0.335 58.446 58.100 0.018 0.000 1.189 116 Y CB -0.050 38.492 38.460 0.136 0.000 1.333 116 Y HN 0.156 nan 8.280 nan 0.000 0.494 117 S N 1.102 116.865 115.700 0.104 0.000 2.743 117 S HA -0.469 4.001 4.470 -0.000 0.000 0.629 117 S C 0.716 175.450 174.600 0.222 0.000 3.251 117 S CA 1.463 59.727 58.200 0.106 0.000 3.727 117 S CB -1.476 61.728 63.200 0.006 0.000 0.334 117 S HN 0.737 nan 8.310 nan 0.000 1.636 118 H N -0.703 118.429 119.070 0.103 0.000 3.362 118 H HA -0.206 4.350 4.556 -0.000 0.000 0.279 118 H C 0.222 175.617 175.328 0.112 0.000 1.018 118 H CA 1.091 57.194 56.048 0.091 0.000 1.210 118 H CB -1.369 28.440 29.762 0.077 0.000 1.312 118 H HN 0.516 nan 8.280 nan 0.000 0.323 119 I N 2.073 122.813 120.570 0.284 0.000 2.468 119 I HA 0.140 4.310 4.170 -0.000 0.000 0.284 119 I C -0.482 175.863 176.117 0.380 0.000 1.038 119 I CA -0.598 60.860 61.300 0.264 0.000 1.083 119 I CB 1.655 39.790 38.000 0.224 0.000 1.223 119 I HN 0.015 nan 8.210 nan 0.000 0.443 120 D N 7.272 127.823 120.400 0.253 0.000 2.225 120 D HA 0.641 5.281 4.640 -0.000 0.000 0.249 120 D C -0.724 175.746 176.300 0.282 0.000 1.052 120 D CA 0.283 54.372 54.000 0.148 0.000 0.909 120 D CB 1.992 42.835 40.800 0.071 0.000 1.186 120 D HN 0.279 nan 8.370 nan 0.000 0.431 121 F N -1.746 118.309 119.950 0.175 0.000 2.703 121 F HA 0.343 4.870 4.527 -0.000 0.000 0.308 121 F C -0.760 175.195 175.800 0.258 0.000 1.126 121 F CA -1.350 56.753 58.000 0.172 0.000 0.959 121 F CB 0.686 39.794 39.000 0.181 0.000 1.297 121 F HN -0.082 nan 8.300 nan 0.000 0.441 122 N N 1.516 120.362 118.700 0.242 0.000 2.525 122 N HA 0.471 5.211 4.740 -0.000 0.000 0.271 122 N C -1.050 174.432 175.510 -0.047 0.000 1.194 122 N CA 0.094 53.169 53.050 0.042 0.000 0.964 122 N CB 1.120 39.629 38.487 0.036 0.000 1.126 122 N HN 0.868 nan 8.380 nan 0.000 0.452 123 Y N -2.706 117.356 120.300 -0.396 0.000 2.788 123 Y HA 0.582 5.132 4.550 -0.000 0.000 0.335 123 Y C -0.998 174.903 175.900 0.002 0.000 1.287 123 Y CA -1.165 56.767 58.100 -0.280 0.000 1.068 123 Y CB 1.208 39.785 38.460 0.194 0.000 1.340 123 Y HN 0.383 nan 8.280 nan 0.000 0.449 124 T N 1.710 116.505 114.554 0.402 0.000 3.483 124 T HA 0.504 4.854 4.350 -0.000 0.000 0.329 124 T C -1.672 173.139 174.700 0.185 0.000 1.014 124 T CA -0.401 61.852 62.100 0.255 0.000 1.056 124 T CB 0.403 69.415 68.868 0.240 0.000 1.090 124 T HN 0.687 nan 8.240 nan 0.000 0.460 125 I N 4.929 125.573 120.570 0.123 0.000 2.683 125 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 125 I C 0.507 176.603 176.117 -0.035 0.000 1.175 125 I CA 0.246 61.563 61.300 0.027 0.000 1.429 125 I CB 0.887 38.878 38.000 -0.015 0.000 1.371 125 I HN 0.502 nan 8.210 nan 0.000 0.569 126 V N 7.194 127.048 119.914 -0.100 0.000 2.881 126 V HA 0.583 4.703 4.120 -0.000 0.000 0.316 126 V C 0.026 176.069 176.094 -0.085 0.000 1.070 126 V CA -0.911 61.276 62.300 -0.188 0.000 0.976 126 V CB 2.071 33.564 31.823 -0.550 0.000 1.038 126 V HN 0.677 nan 8.190 nan 0.000 0.446 127 K N 0.237 120.610 120.400 -0.044 0.000 2.480 127 K HA 0.506 4.826 4.320 -0.000 0.000 0.258 127 K C -0.837 175.791 176.600 0.047 0.000 0.990 127 K CA -0.878 55.411 56.287 0.003 0.000 0.857 127 K CB 1.750 34.251 32.500 0.000 0.000 1.384 127 K HN 0.598 nan 8.250 nan 0.000 0.446 128 T N 1.217 115.796 114.554 0.041 0.000 2.849 128 T HA 0.125 4.475 4.350 -0.000 0.000 0.289 128 T C 1.214 175.950 174.700 0.060 0.000 1.010 128 T CA 1.741 63.872 62.100 0.050 0.000 1.161 128 T CB 0.020 68.892 68.868 0.006 0.000 0.989 128 T HN 0.921 nan 8.240 nan 0.000 0.523 129 G N 2.820 111.676 108.800 0.092 0.000 2.308 129 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.221 129 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.221 129 G C 0.560 175.528 174.900 0.113 0.000 1.032 129 G CA 0.252 45.399 45.100 0.079 0.000 0.623 129 G HN 1.138 nan 8.290 nan 0.000 0.506 130 T N -0.078 114.554 114.554 0.129 0.000 2.906 130 T HA 0.474 4.824 4.350 -0.000 0.000 0.320 130 T C 0.257 175.109 174.700 0.253 0.000 1.088 130 T CA 1.500 63.678 62.100 0.131 0.000 1.120 130 T CB 1.321 70.219 68.868 0.050 0.000 1.000 130 T HN 1.813 nan 8.240 nan 0.000 0.550 131 S N 2.230 118.046 115.700 0.194 0.000 2.546 131 S HA 0.593 5.063 4.470 -0.000 0.000 0.272 131 S C -1.262 173.426 174.600 0.147 0.000 1.140 131 S CA -0.794 57.532 58.200 0.210 0.000 0.920 131 S CB 1.419 64.689 63.200 0.116 0.000 1.083 131 S HN 0.779 nan 8.310 nan 0.000 0.476 132 V N 3.155 123.157 119.914 0.145 0.000 2.581 132 V HA 0.724 4.844 4.120 -0.000 0.000 0.303 132 V C 0.375 176.453 176.094 -0.027 0.000 1.041 132 V CA -0.689 61.614 62.300 0.006 0.000 0.907 132 V CB 1.873 33.589 31.823 -0.179 0.000 0.994 132 V HN 0.914 nan 8.190 nan 0.000 0.442 133 S N 2.746 118.443 115.700 -0.005 0.000 2.565 133 S HA 0.642 5.112 4.470 -0.000 0.000 0.290 133 S C 0.283 174.915 174.600 0.053 0.000 1.150 133 S CA -0.618 57.593 58.200 0.018 0.000 1.058 133 S CB 1.051 64.273 63.200 0.037 0.000 1.032 133 S HN 0.600 nan 8.310 nan 0.000 0.510 134 L N 3.501 124.758 121.223 0.057 0.000 2.858 134 L HA 0.443 4.783 4.340 -0.000 0.000 0.251 134 L C 1.339 178.263 176.870 0.089 0.000 1.149 134 L CA 0.196 55.103 54.840 0.113 0.000 0.955 134 L CB -0.168 41.949 42.059 0.097 0.000 1.289 134 L HN 0.986 nan 8.230 nan 0.000 0.542 135 G N 0.732 109.568 108.800 0.060 0.000 2.145 135 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.203 135 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.203 135 G C 0.472 175.388 174.900 0.027 0.000 1.096 135 G CA -0.075 45.053 45.100 0.045 0.000 1.282 135 G HN 0.012 nan 8.290 nan 0.000 0.474 136 K N 0.774 121.187 120.400 0.021 0.000 2.103 136 K HA 0.028 4.348 4.320 -0.000 0.000 0.207 136 K C 1.362 177.960 176.600 -0.003 0.000 1.048 136 K CA 1.017 57.308 56.287 0.007 0.000 0.930 136 K CB -0.029 32.473 32.500 0.004 0.000 0.716 136 K HN 0.305 nan 8.250 nan 0.000 0.444 137 R N 0.313 120.810 120.500 -0.004 0.000 2.902 137 R HA 0.332 4.672 4.340 -0.000 0.000 0.258 137 R C -0.432 175.857 176.300 -0.018 0.000 1.071 137 R CA -0.510 55.576 56.100 -0.023 0.000 1.024 137 R CB 2.051 32.327 30.300 -0.040 0.000 1.184 137 R HN 0.060 nan 8.270 nan 0.000 0.492 138 S N 0.207 115.883 115.700 -0.041 0.000 2.651 138 S HA 0.682 5.152 4.470 -0.000 0.000 0.279 138 S C -1.287 173.259 174.600 -0.090 0.000 1.148 138 S CA -1.056 57.118 58.200 -0.043 0.000 0.837 138 S CB 1.347 64.538 63.200 -0.016 0.000 1.138 138 S HN 0.400 nan 8.310 nan 0.000 0.478 139 L N -0.355 120.799 121.223 -0.115 0.000 2.409 139 L HA 0.864 5.204 4.340 -0.000 0.000 0.272 139 L C -0.058 176.626 176.870 -0.310 0.000 0.980 139 L CA -0.630 54.060 54.840 -0.250 0.000 0.826 139 L CB 1.400 43.268 42.059 -0.319 0.000 1.268 139 L HN 0.843 nan 8.230 nan 0.000 0.407 140 T N 1.186 115.579 114.554 -0.269 0.000 2.945 140 T HA 0.815 5.165 4.350 -0.000 0.000 0.286 140 T C -0.752 173.742 174.700 -0.343 0.000 1.025 140 T CA -0.231 61.804 62.100 -0.108 0.000 1.039 140 T CB 0.650 69.569 68.868 0.084 0.000 1.068 140 T HN 0.325 nan 8.240 nan 0.000 0.497 141 F N 1.681 121.682 119.950 0.085 0.000 2.538 141 F HA 0.717 5.244 4.527 -0.000 0.000 0.325 141 F C -0.000 175.829 175.800 0.048 0.000 1.066 141 F CA -1.238 56.814 58.000 0.086 0.000 0.946 141 F CB 1.728 40.769 39.000 0.068 0.000 1.199 141 F HN 0.407 nan 8.300 nan 0.000 0.473 142 I N 1.398 122.083 120.570 0.191 0.000 2.468 142 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 142 I C -0.604 175.472 176.117 -0.069 0.000 1.039 142 I CA -0.603 60.713 61.300 0.027 0.000 1.074 142 I CB 1.703 39.676 38.000 -0.045 0.000 1.228 142 I HN 0.566 nan 8.210 nan 0.000 0.436 143 E N 4.590 124.758 120.200 -0.054 0.000 2.413 143 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 143 E C 0.114 176.584 176.600 -0.216 0.000 1.015 143 E CA -0.051 56.300 56.400 -0.081 0.000 0.916 143 E CB 0.972 30.648 29.700 -0.039 0.000 0.947 143 E HN 0.692 nan 8.360 nan 0.000 0.440 144 A N 4.741 127.426 122.820 -0.225 0.000 3.176 144 A HA 0.306 4.626 4.320 -0.000 0.000 0.265 144 A C -2.491 175.010 177.584 -0.138 0.000 0.936 144 A CA -1.280 50.580 52.037 -0.295 0.000 1.033 144 A CB 0.248 18.902 19.000 -0.576 0.000 1.158 144 A HN 0.343 nan 8.150 nan 0.000 0.485 145 P HA 0.003 nan 4.420 nan 0.000 0.261 145 P C 0.707 177.925 177.300 -0.137 0.000 1.165 145 P CA 0.947 63.998 63.100 -0.082 0.000 0.759 145 P CB 0.191 31.849 31.700 -0.070 0.000 0.772 146 M N 0.357 119.853 119.600 -0.174 0.000 2.875 146 M HA -0.188 4.292 4.480 -0.000 0.000 0.178 146 M C -0.043 175.949 176.300 -0.514 0.000 0.644 146 M CA 0.633 55.682 55.300 -0.418 0.000 0.665 146 M CB -2.201 30.086 32.600 -0.522 0.000 2.406 146 M HN 0.242 nan 8.290 nan 0.000 0.333 147 L N 0.371 121.492 121.223 -0.169 0.000 2.583 147 L HA 0.245 4.585 4.340 -0.000 0.000 0.239 147 L C 1.148 178.096 176.870 0.130 0.000 1.347 147 L CA 1.345 56.190 54.840 0.008 0.000 1.246 147 L CB -0.906 41.207 42.059 0.090 0.000 1.496 147 L HN 0.537 nan 8.230 nan 0.000 0.413 148 H N -0.842 118.177 119.070 -0.085 0.000 4.649 148 H HA -0.184 4.372 4.556 -0.000 0.000 0.080 148 H C -0.878 174.594 175.328 0.241 0.000 0.627 148 H CA 1.025 57.127 56.048 0.090 0.000 0.909 148 H CB -0.912 28.843 29.762 -0.012 0.000 0.406 148 H HN 0.176 nan 8.280 nan 0.000 0.813 149 W N 1.843 122.993 121.300 -0.249 0.000 2.719 149 W HA 0.524 5.184 4.660 -0.000 0.000 0.352 149 W C -1.552 174.898 176.519 -0.116 0.000 1.085 149 W CA -1.781 55.453 57.345 -0.184 0.000 1.187 149 W CB 0.491 29.917 29.460 -0.056 0.000 1.417 149 W HN 0.050 nan 8.180 nan 0.000 0.557 150 P HA -0.183 nan 4.420 nan 0.000 0.219 150 P C 0.905 178.228 177.300 0.039 0.000 1.146 150 P CA 2.065 65.146 63.100 -0.032 0.000 0.808 150 P CB 0.270 31.909 31.700 -0.101 0.000 0.779 151 D N -2.367 118.112 120.400 0.133 0.000 2.355 151 D HA -0.010 4.630 4.640 -0.000 0.000 0.218 151 D C 0.331 176.748 176.300 0.196 0.000 1.004 151 D CA 0.130 54.230 54.000 0.166 0.000 0.880 151 D CB -0.663 40.259 40.800 0.204 0.000 0.911 151 D HN -0.117 nan 8.370 nan 0.000 0.528 152 S N -0.101 115.714 115.700 0.192 0.000 2.559 152 S HA 0.351 4.821 4.470 -0.000 0.000 0.282 152 S C 0.278 174.929 174.600 0.085 0.000 1.336 152 S CA 0.106 58.385 58.200 0.131 0.000 1.037 152 S CB 0.128 63.355 63.200 0.046 0.000 0.853 152 S HN 0.536 nan 8.310 nan 0.000 0.523 153 M N 1.027 120.709 119.600 0.137 0.000 2.605 153 M HA 0.637 5.117 4.480 -0.000 0.000 0.281 153 M C -2.126 174.376 176.300 0.335 0.000 1.166 153 M CA -0.825 54.539 55.300 0.106 0.000 0.875 153 M CB 1.100 33.800 32.600 0.166 0.000 1.732 153 M HN 0.288 nan 8.290 nan 0.000 0.504 154 F N 0.099 120.126 119.950 0.127 0.000 2.483 154 F HA 0.839 5.366 4.527 -0.000 0.000 0.329 154 F C 0.175 176.033 175.800 0.095 0.000 1.064 154 F CA -1.068 56.995 58.000 0.105 0.000 0.986 154 F CB 2.107 41.167 39.000 0.099 0.000 1.218 154 F HN 0.659 nan 8.300 nan 0.000 0.484 155 T N 1.300 115.995 114.554 0.235 0.000 2.856 155 T HA 0.439 4.789 4.350 -0.000 0.000 0.283 155 T C -1.829 172.886 174.700 0.024 0.000 1.008 155 T CA -0.439 61.643 62.100 -0.031 0.000 0.997 155 T CB 1.226 70.033 68.868 -0.103 0.000 0.992 155 T HN 0.417 nan 8.240 nan 0.000 0.454 156 Y N 2.043 122.220 120.300 -0.206 0.000 2.425 156 Y HA 0.585 5.135 4.550 -0.000 0.000 0.344 156 Y C -1.043 174.757 175.900 -0.167 0.000 0.969 156 Y CA -1.007 57.013 58.100 -0.133 0.000 1.052 156 Y CB 1.396 39.813 38.460 -0.071 0.000 1.215 156 Y HN 0.364 nan 8.280 nan 0.000 0.451 157 V N 9.840 129.350 119.914 -0.674 0.000 2.235 157 V HA 0.208 4.327 4.120 -0.000 0.000 0.266 157 V C -1.861 173.883 176.094 -0.585 0.000 1.055 157 V CA -1.641 60.375 62.300 -0.473 0.000 0.844 157 V CB 0.645 32.272 31.823 -0.326 0.000 1.097 157 V HN 0.771 nan 8.190 nan 0.000 0.453 158 P HA -0.267 nan 4.420 nan 0.000 0.219 158 P C 1.435 178.646 177.300 -0.148 0.000 1.159 158 P CA 1.652 64.663 63.100 -0.148 0.000 0.944 158 P CB 0.327 32.055 31.700 0.046 0.000 0.792 159 E N -1.074 119.055 120.200 -0.119 0.000 2.233 159 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 159 E C 1.584 178.115 176.600 -0.115 0.000 1.004 159 E CA 1.219 57.565 56.400 -0.091 0.000 0.819 159 E CB -0.496 29.159 29.700 -0.075 0.000 0.738 159 E HN 0.421 nan 8.360 nan 0.000 0.478 160 E N -1.688 118.404 120.200 -0.180 0.000 2.539 160 E HA 0.312 4.662 4.350 -0.000 0.000 0.215 160 E C 0.292 176.770 176.600 -0.203 0.000 0.965 160 E CA 0.448 56.744 56.400 -0.174 0.000 1.019 160 E CB 0.923 30.517 29.700 -0.176 0.000 1.059 160 E HN 0.140 nan 8.360 nan 0.000 0.496 161 A N 1.365 124.009 122.820 -0.293 0.000 2.822 161 A HA -0.214 4.106 4.320 -0.000 0.000 0.287 161 A C 0.232 177.642 177.584 -0.289 0.000 1.479 161 A CA 0.573 52.452 52.037 -0.263 0.000 0.779 161 A CB -2.323 16.637 19.000 -0.067 0.000 1.022 161 A HN 0.314 nan 8.150 nan 0.000 0.532 162 L N 0.029 120.997 121.223 -0.426 0.000 2.264 162 L HA 0.656 4.996 4.340 -0.000 0.000 0.289 162 L C -0.148 176.532 176.870 -0.316 0.000 1.044 162 L CA -0.967 53.688 54.840 -0.309 0.000 0.807 162 L CB 1.069 42.961 42.059 -0.279 0.000 1.192 162 L HN 0.526 nan 8.230 nan 0.000 0.425 163 L N 6.261 127.392 121.223 -0.154 0.000 2.309 163 L HA 0.471 4.811 4.340 -0.000 0.000 0.282 163 L C -0.933 175.861 176.870 -0.127 0.000 1.036 163 L CA -0.038 54.778 54.840 -0.039 0.000 0.806 163 L CB 1.435 43.499 42.059 0.009 0.000 1.220 163 L HN 0.511 nan 8.230 nan 0.000 0.429 164 L N 7.398 128.567 121.223 -0.090 0.000 2.495 164 L HA 0.396 4.736 4.340 -0.000 0.000 0.248 164 L C -1.751 175.081 176.870 -0.063 0.000 1.229 164 L CA -1.104 53.670 54.840 -0.110 0.000 0.942 164 L CB 1.104 43.109 42.059 -0.090 0.000 1.242 164 L HN 0.496 nan 8.230 nan 0.000 0.484 165 P HA -0.046 nan 4.420 nan 0.000 0.242 165 P C 0.626 177.813 177.300 -0.188 0.000 1.197 165 P CA 0.597 63.358 63.100 -0.563 0.000 0.765 165 P CB 0.389 31.555 31.700 -0.890 0.000 0.936 166 N N 0.197 118.849 118.700 -0.079 0.000 1.404 166 N HA -0.228 4.512 4.740 -0.000 0.000 0.158 166 N C 0.856 176.276 175.510 -0.151 0.000 0.802 166 N CA 2.259 55.238 53.050 -0.117 0.000 1.056 166 N CB -1.792 36.669 38.487 -0.044 0.000 1.314 166 N HN -0.143 nan 8.380 nan 0.000 0.482 167 D N 0.288 120.638 120.400 -0.085 0.000 2.117 167 D HA 0.097 4.737 4.640 -0.000 0.000 0.198 167 D C 0.564 176.870 176.300 0.010 0.000 0.982 167 D CA 1.386 55.420 54.000 0.057 0.000 0.828 167 D CB -0.848 40.083 40.800 0.218 0.000 0.967 167 D HN 0.670 nan 8.370 nan 0.000 0.464 168 A N -0.190 122.587 122.820 -0.072 0.000 2.540 168 A HA 0.152 4.472 4.320 -0.000 0.000 0.239 168 A C -0.024 177.309 177.584 -0.418 0.000 1.061 168 A CA -0.026 51.822 52.037 -0.315 0.000 0.758 168 A CB -0.408 18.258 19.000 -0.556 0.000 0.991 168 A HN 0.280 nan 8.150 nan 0.000 0.502 169 F N -0.755 119.116 119.950 -0.131 0.000 2.656 169 F HA -0.204 4.323 4.527 -0.000 0.000 0.381 169 F C 1.237 177.079 175.800 0.069 0.000 0.603 169 F CA 0.866 58.787 58.000 -0.131 0.000 1.335 169 F CB -1.792 37.038 39.000 -0.284 0.000 1.836 169 F HN 0.935 nan 8.300 nan 0.000 0.290 170 G N -0.458 108.209 108.800 -0.220 0.000 2.547 170 G HA2 0.630 4.590 3.960 -0.000 0.000 0.291 170 G HA3 0.630 4.590 3.960 -0.000 0.000 0.291 170 G C -0.562 173.874 174.900 -0.773 0.000 1.211 170 G CA -0.339 44.498 45.100 -0.437 0.000 0.950 170 G HN 0.168 nan 8.290 nan 0.000 0.504 171 Q N -0.782 118.737 119.800 -0.468 0.000 2.340 171 Q HA 0.322 4.662 4.340 -0.000 0.000 0.276 171 Q C -1.258 174.626 176.000 -0.194 0.000 1.048 171 Q CA -0.803 54.862 55.803 -0.229 0.000 0.832 171 Q CB 1.785 30.505 28.738 -0.030 0.000 1.373 171 Q HN 0.545 nan 8.270 nan 0.000 0.409 172 H N 2.037 121.087 119.070 -0.033 0.000 3.008 172 H HA 0.498 5.054 4.556 -0.000 0.000 0.268 172 H C -0.833 174.398 175.328 -0.161 0.000 1.323 172 H CA -0.062 55.849 56.048 -0.227 0.000 1.401 172 H CB 0.055 29.591 29.762 -0.377 0.000 1.556 172 H HN 0.631 nan 8.280 nan 0.000 0.502 173 I N 1.431 121.939 120.570 -0.104 0.000 2.722 173 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 173 I C -1.195 174.759 176.117 -0.272 0.000 1.267 173 I CA -0.758 60.459 61.300 -0.138 0.000 1.036 173 I CB 1.627 39.567 38.000 -0.100 0.000 1.281 173 I HN 0.407 nan 8.210 nan 0.000 0.423 174 A N 4.816 127.432 122.820 -0.340 0.000 2.276 174 A HA 0.840 5.160 4.320 -0.000 0.000 0.316 174 A C -0.313 176.854 177.584 -0.696 0.000 1.229 174 A CA 0.005 51.634 52.037 -0.679 0.000 0.851 174 A CB 0.561 19.020 19.000 -0.902 0.000 1.165 174 A HN 0.745 nan 8.150 nan 0.000 0.513 175 T N -1.401 112.757 114.554 -0.660 0.000 2.868 175 T HA 0.509 4.859 4.350 -0.000 0.000 0.306 175 T C 0.579 175.189 174.700 -0.149 0.000 1.224 175 T CA 0.101 62.053 62.100 -0.246 0.000 1.012 175 T CB 1.304 70.070 68.868 -0.171 0.000 1.221 175 T HN 1.095 nan 8.240 nan 0.000 0.499 176 S N -0.108 115.688 115.700 0.159 0.000 2.575 176 S HA 0.266 4.736 4.470 -0.000 0.000 0.215 176 S C 0.516 175.086 174.600 -0.050 0.000 0.966 176 S CA -0.303 57.977 58.200 0.134 0.000 0.911 176 S CB -0.010 63.337 63.200 0.245 0.000 0.780 176 S HN 0.673 nan 8.310 nan 0.000 0.514 177 V N 2.294 122.148 119.914 -0.099 0.000 2.539 177 V HA 0.478 4.598 4.120 -0.000 0.000 0.292 177 V C 0.745 176.633 176.094 -0.343 0.000 1.045 177 V CA -0.791 61.421 62.300 -0.146 0.000 0.945 177 V CB 1.650 33.432 31.823 -0.067 0.000 0.993 177 V HN 0.328 nan 8.190 nan 0.000 0.464 178 R N 3.078 123.294 120.500 -0.474 0.000 2.307 178 R HA 0.240 4.580 4.340 -0.000 0.000 0.200 178 R C -0.497 175.185 176.300 -1.029 0.000 0.893 178 R CA 0.415 55.966 56.100 -0.915 0.000 1.042 178 R CB 0.328 29.848 30.300 -1.301 0.000 1.059 178 R HN 0.532 nan 8.270 nan 0.000 0.530 179 F N 1.229 121.036 119.950 -0.237 0.000 2.507 179 F HA 0.141 4.668 4.527 -0.000 0.000 0.327 179 F C 1.518 177.191 175.800 -0.212 0.000 1.068 179 F CA -1.223 56.647 58.000 -0.217 0.000 0.965 179 F CB 0.965 39.879 39.000 -0.144 0.000 1.192 179 F HN -0.081 nan 8.300 nan 0.000 0.476 180 D N 0.212 120.582 120.400 -0.050 0.000 2.271 180 D HA -0.229 4.411 4.640 -0.000 0.000 0.207 180 D C 0.930 177.242 176.300 0.019 0.000 0.983 180 D CA 1.564 55.508 54.000 -0.093 0.000 0.878 180 D CB -0.553 40.233 40.800 -0.024 0.000 0.920 180 D HN 0.722 nan 8.370 nan 0.000 0.479 181 D N -0.239 120.196 120.400 0.058 0.000 2.340 181 D HA -0.094 4.546 4.640 -0.000 0.000 0.220 181 D C 0.882 177.201 176.300 0.032 0.000 1.039 181 D CA 0.064 54.087 54.000 0.040 0.000 0.866 181 D CB -0.178 40.632 40.800 0.017 0.000 0.913 181 D HN 0.319 nan 8.370 nan 0.000 0.523 182 Q N 0.294 120.114 119.800 0.034 0.000 2.179 182 Q HA 0.281 4.621 4.340 -0.000 0.000 0.213 182 Q C -0.481 175.518 176.000 -0.002 0.000 0.833 182 Q CA -0.134 55.682 55.803 0.022 0.000 0.990 182 Q CB 2.070 30.830 28.738 0.037 0.000 1.132 182 Q HN 0.049 nan 8.270 nan 0.000 0.493 183 V N 0.344 120.253 119.914 -0.008 0.000 3.007 183 V HA 0.158 4.278 4.120 -0.000 0.000 0.311 183 V C -0.550 175.551 176.094 0.011 0.000 1.120 183 V CA -1.113 61.177 62.300 -0.015 0.000 0.980 183 V CB 2.353 34.138 31.823 -0.064 0.000 1.033 183 V HN 0.142 nan 8.190 nan 0.000 0.429 184 D N 2.068 122.480 120.400 0.021 0.000 2.450 184 D HA 0.139 4.779 4.640 -0.000 0.000 0.247 184 D C 1.062 177.397 176.300 0.058 0.000 1.162 184 D CA 0.614 54.637 54.000 0.037 0.000 0.879 184 D CB 2.031 42.854 40.800 0.038 0.000 1.163 184 D HN 0.675 nan 8.370 nan 0.000 0.472 185 A N 4.045 126.905 122.820 0.068 0.000 1.908 185 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 185 A C 2.027 179.679 177.584 0.113 0.000 1.181 185 A CA 1.930 54.026 52.037 0.099 0.000 0.627 185 A CB -0.767 18.282 19.000 0.082 0.000 0.818 185 A HN 0.692 nan 8.150 nan 0.000 0.445 186 G N -0.915 107.939 108.800 0.089 0.000 2.421 186 G HA2 0.029 3.989 3.960 -0.000 0.000 0.217 186 G HA3 0.029 3.989 3.960 -0.000 0.000 0.217 186 G C 1.381 176.346 174.900 0.108 0.000 1.143 186 G CA 0.957 46.115 45.100 0.096 0.000 0.784 186 G HN 0.339 nan 8.290 nan 0.000 0.541 187 L N 0.141 121.419 121.223 0.092 0.000 2.056 187 L HA 0.139 4.479 4.340 -0.000 0.000 0.207 187 L C 2.520 179.455 176.870 0.108 0.000 1.078 187 L CA 0.909 55.802 54.840 0.089 0.000 0.749 187 L CB -0.507 41.590 42.059 0.063 0.000 0.901 187 L HN 0.169 nan 8.230 nan 0.000 0.433 188 I N -1.446 119.191 120.570 0.111 0.000 2.546 188 I HA -0.230 3.940 4.170 -0.000 0.000 0.255 188 I C 2.239 178.518 176.117 0.269 0.000 1.163 188 I CA 1.026 62.404 61.300 0.129 0.000 1.457 188 I CB -0.112 37.924 38.000 0.060 0.000 1.092 188 I HN 0.251 nan 8.210 nan 0.000 0.434 189 M N -0.038 119.731 119.600 0.282 0.000 2.349 189 M HA -0.104 4.376 4.480 -0.000 0.000 0.266 189 M C 1.690 178.182 176.300 0.320 0.000 1.076 189 M CA 1.563 57.065 55.300 0.336 0.000 1.126 189 M CB -0.520 32.225 32.600 0.242 0.000 1.392 189 M HN 0.281 nan 8.290 nan 0.000 0.440 190 D N -0.510 120.027 120.400 0.228 0.000 2.162 190 D HA -0.136 4.504 4.640 -0.000 0.000 0.203 190 D C 1.709 178.112 176.300 0.171 0.000 0.967 190 D CA 1.119 55.229 54.000 0.184 0.000 0.840 190 D CB 0.114 40.996 40.800 0.137 0.000 0.972 190 D HN 0.304 nan 8.370 nan 0.000 0.482 191 E N 0.304 120.611 120.200 0.179 0.000 2.077 191 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 191 E C 2.141 178.883 176.600 0.236 0.000 0.989 191 E CA 1.013 57.520 56.400 0.177 0.000 0.800 191 E CB -0.479 29.301 29.700 0.132 0.000 0.746 191 E HN 0.393 nan 8.360 nan 0.000 0.452 192 A N 1.393 124.391 122.820 0.296 0.000 1.972 192 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 192 A C 2.368 180.130 177.584 0.297 0.000 1.169 192 A CA 1.949 54.218 52.037 0.387 0.000 0.635 192 A CB -0.405 18.945 19.000 0.583 0.000 0.810 192 A HN 0.261 nan 8.150 nan 0.000 0.446 193 A N -0.496 122.413 122.820 0.149 0.000 1.970 193 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 193 A C 2.091 179.564 177.584 -0.184 0.000 1.170 193 A CA 1.628 53.447 52.037 -0.362 0.000 0.645 193 A CB -0.351 18.497 19.000 -0.253 0.000 0.816 193 A HN 0.518 nan 8.150 nan 0.000 0.447 194 K N -1.644 118.771 120.400 0.026 0.000 2.097 194 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 194 K C 1.819 178.546 176.600 0.211 0.000 1.049 194 K CA 1.563 57.880 56.287 0.051 0.000 0.933 194 K CB -0.320 32.221 32.500 0.069 0.000 0.717 194 K HN 0.565 nan 8.250 nan 0.000 0.442 195 Y N -0.037 120.355 120.300 0.154 0.000 2.109 195 Y HA -0.315 4.235 4.550 -0.000 0.000 0.285 195 Y C 2.230 178.130 175.900 -0.000 0.000 1.131 195 Y CA 2.051 60.220 58.100 0.115 0.000 1.121 195 Y CB -0.451 38.018 38.460 0.015 0.000 0.987 195 Y HN 0.141 nan 8.280 nan 0.000 0.495 196 Y N 0.340 120.715 120.300 0.124 0.000 2.097 196 Y HA -0.323 4.227 4.550 -0.000 0.000 0.282 196 Y C 2.508 178.284 175.900 -0.207 0.000 1.152 196 Y CA 2.033 60.063 58.100 -0.118 0.000 1.136 196 Y CB -0.923 37.240 38.460 -0.495 0.000 0.975 196 Y HN 0.198 nan 8.280 nan 0.000 0.498 197 A N 0.325 123.085 122.820 -0.100 0.000 1.948 197 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 197 A C 1.966 179.459 177.584 -0.152 0.000 1.177 197 A CA 2.178 54.132 52.037 -0.138 0.000 0.636 197 A CB -0.683 18.218 19.000 -0.165 0.000 0.815 197 A HN 0.676 nan 8.150 nan 0.000 0.449 198 N N -1.434 117.209 118.700 -0.094 0.000 2.356 198 N HA 0.195 4.935 4.740 -0.000 0.000 0.178 198 N C 1.356 176.815 175.510 -0.086 0.000 1.075 198 N CA 0.751 53.775 53.050 -0.044 0.000 0.889 198 N CB 0.301 38.852 38.487 0.106 0.000 0.999 198 N HN 0.536 nan 8.380 nan 0.000 0.464 199 I N -0.125 120.314 120.570 -0.219 0.000 3.366 199 I HA 0.059 4.229 4.170 -0.000 0.000 0.267 199 I C 1.488 177.443 176.117 -0.270 0.000 1.149 199 I CA 0.299 61.440 61.300 -0.267 0.000 1.436 199 I CB 0.365 38.063 38.000 -0.503 0.000 1.379 199 I HN -0.111 nan 8.210 nan 0.000 0.460 200 L N 0.349 121.321 121.223 -0.419 0.000 2.567 200 L HA 0.082 4.422 4.340 -0.000 0.000 0.225 200 L C 2.333 178.806 176.870 -0.663 0.000 1.119 200 L CA 0.222 54.769 54.840 -0.488 0.000 0.871 200 L CB -0.145 41.504 42.059 -0.682 0.000 1.036 200 L HN 0.326 nan 8.230 nan 0.000 0.459 201 M N 1.427 120.657 119.600 -0.618 0.000 2.108 201 M HA -0.197 4.283 4.480 -0.000 0.000 0.257 201 M C -0.730 175.385 176.300 -0.309 0.000 1.071 201 M CA 2.402 57.494 55.300 -0.347 0.000 1.093 201 M CB -0.717 31.750 32.600 -0.222 0.000 1.345 201 M HN 0.020 nan 8.290 nan 0.000 0.403 202 P HA -0.074 nan 4.420 nan 0.000 0.226 202 P C -0.017 176.959 177.300 -0.539 0.000 1.153 202 P CA 1.116 63.846 63.100 -0.616 0.000 0.777 202 P CB -0.067 31.097 31.700 -0.893 0.000 0.794 203 F N -1.970 117.984 119.950 0.006 0.000 2.908 203 F HA 0.309 4.836 4.527 -0.000 0.000 0.328 203 F C 1.658 177.510 175.800 0.087 0.000 1.211 203 F CA -0.368 57.661 58.000 0.047 0.000 1.291 203 F CB -0.974 38.059 39.000 0.055 0.000 0.962 203 F HN -0.249 nan 8.300 nan 0.000 0.505 204 S N 0.451 116.265 115.700 0.191 0.000 2.370 204 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 204 S C 2.028 176.760 174.600 0.221 0.000 1.033 204 S CA 1.481 59.830 58.200 0.248 0.000 1.011 204 S CB -0.158 63.169 63.200 0.210 0.000 0.852 204 S HN 0.485 nan 8.310 nan 0.000 0.457 205 N N 1.485 120.290 118.700 0.176 0.000 2.244 205 N HA 0.012 4.752 4.740 -0.000 0.000 0.183 205 N C 1.626 177.226 175.510 0.150 0.000 1.016 205 N CA 0.809 53.945 53.050 0.143 0.000 0.866 205 N CB -0.390 38.164 38.487 0.112 0.000 0.980 205 N HN 0.362 nan 8.380 nan 0.000 0.430 206 L N 0.699 122.030 121.223 0.181 0.000 2.217 206 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 206 L C 2.102 179.074 176.870 0.169 0.000 1.107 206 L CA 0.387 55.317 54.840 0.150 0.000 0.783 206 L CB -0.161 41.981 42.059 0.138 0.000 0.919 206 L HN 0.083 nan 8.230 nan 0.000 0.442 207 I N 0.070 120.781 120.570 0.235 0.000 2.252 207 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 207 I C 2.804 179.059 176.117 0.230 0.000 1.102 207 I CA 2.109 63.577 61.300 0.279 0.000 1.385 207 I CB -1.371 36.875 38.000 0.411 0.000 1.064 207 I HN 0.421 nan 8.210 nan 0.000 0.414 208 T N -0.885 113.784 114.554 0.192 0.000 2.708 208 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 208 T C 1.898 176.665 174.700 0.112 0.000 1.037 208 T CA 0.973 63.159 62.100 0.143 0.000 1.146 208 T CB -0.368 68.568 68.868 0.114 0.000 0.865 208 T HN 0.251 nan 8.240 nan 0.000 0.435 209 K N 1.143 121.604 120.400 0.100 0.000 2.020 209 K HA -0.141 4.179 4.320 -0.000 0.000 0.212 209 K C 2.503 179.143 176.600 0.067 0.000 1.050 209 K CA 1.843 58.172 56.287 0.070 0.000 0.929 209 K CB -0.253 32.282 32.500 0.059 0.000 0.714 209 K HN 0.335 nan 8.250 nan 0.000 0.443 210 K N 1.463 121.914 120.400 0.084 0.000 2.097 210 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 210 K C 1.985 178.655 176.600 0.116 0.000 1.049 210 K CA 0.878 57.212 56.287 0.078 0.000 0.933 210 K CB -0.107 32.448 32.500 0.090 0.000 0.717 210 K HN 0.048 nan 8.250 nan 0.000 0.442 211 L N 0.564 121.876 121.223 0.148 0.000 2.046 211 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 211 L C 1.819 178.737 176.870 0.080 0.000 1.077 211 L CA 1.328 56.254 54.840 0.143 0.000 0.747 211 L CB -0.471 41.681 42.059 0.155 0.000 0.896 211 L HN 0.275 nan 8.230 nan 0.000 0.432 212 D N -0.281 120.157 120.400 0.064 0.000 2.097 212 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 212 D C 1.951 178.264 176.300 0.021 0.000 0.989 212 D CA 1.267 55.289 54.000 0.036 0.000 0.827 212 D CB -0.120 40.700 40.800 0.034 0.000 0.966 212 D HN 0.383 nan 8.370 nan 0.000 0.456 213 E N 0.767 120.979 120.200 0.021 0.000 2.049 213 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 213 E C 2.260 178.854 176.600 -0.009 0.000 1.007 213 E CA 1.045 57.447 56.400 0.002 0.000 0.809 213 E CB -0.248 29.450 29.700 -0.003 0.000 0.749 213 E HN 0.253 nan 8.360 nan 0.000 0.450 214 I N 0.711 121.284 120.570 0.005 0.000 2.361 214 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 214 I C 2.738 178.836 176.117 -0.032 0.000 1.133 214 I CA 1.106 62.396 61.300 -0.016 0.000 1.413 214 I CB -0.333 37.687 38.000 0.034 0.000 1.073 214 I HN 0.264 nan 8.210 nan 0.000 0.424 215 Q N 1.742 121.535 119.800 -0.011 0.000 2.016 215 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 215 Q C 1.995 177.981 176.000 -0.022 0.000 0.978 215 Q CA 1.848 57.641 55.803 -0.016 0.000 0.833 215 Q CB -0.072 28.665 28.738 -0.002 0.000 0.895 215 Q HN 0.328 nan 8.270 nan 0.000 0.427 216 K N 0.036 120.426 120.400 -0.018 0.000 1.969 216 K HA -0.076 4.244 4.320 -0.000 0.000 0.216 216 K C 2.059 178.642 176.600 -0.029 0.000 1.048 216 K CA 1.713 57.989 56.287 -0.019 0.000 0.948 216 K CB -0.463 32.029 32.500 -0.014 0.000 0.726 216 K HN 0.223 nan 8.250 nan 0.000 0.442 217 I N 1.323 121.869 120.570 -0.039 0.000 2.730 217 I HA -0.283 3.887 4.170 -0.000 0.000 0.266 217 I C 0.150 176.229 176.117 -0.063 0.000 1.228 217 I CA 0.814 62.081 61.300 -0.055 0.000 1.445 217 I CB -0.964 36.988 38.000 -0.080 0.000 1.102 217 I HN 0.453 nan 8.210 nan 0.000 0.464 218 N N 0.785 119.452 118.700 -0.055 0.000 2.727 218 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 218 N C -0.115 175.357 175.510 -0.064 0.000 1.048 218 N CA -0.071 52.950 53.050 -0.049 0.000 0.714 218 N CB -0.785 37.682 38.487 -0.033 0.000 0.959 218 N HN 0.282 nan 8.380 nan 0.000 0.544 219 L N 0.625 121.783 121.223 -0.110 0.000 2.499 219 L HA 0.163 4.503 4.340 -0.000 0.000 0.273 219 L C 0.925 177.770 176.870 -0.041 0.000 1.195 219 L CA 0.042 54.780 54.840 -0.169 0.000 0.882 219 L CB 0.417 42.275 42.059 -0.336 0.000 1.133 219 L HN 0.305 nan 8.230 nan 0.000 0.483 220 A N 7.059 129.918 122.820 0.066 0.000 2.310 220 A HA 0.518 4.838 4.320 -0.000 0.000 0.300 220 A C -0.239 177.436 177.584 0.152 0.000 1.269 220 A CA -0.341 51.748 52.037 0.086 0.000 0.909 220 A CB -0.285 18.761 19.000 0.076 0.000 1.144 220 A HN 0.654 nan 8.150 nan 0.000 0.540 221 I N 3.071 123.677 120.570 0.060 0.000 2.330 221 I HA 0.246 4.416 4.170 -0.000 0.000 0.286 221 I C 0.971 177.067 176.117 -0.036 0.000 1.025 221 I CA -0.164 61.157 61.300 0.034 0.000 1.197 221 I CB 1.618 39.597 38.000 -0.035 0.000 1.358 221 I HN 0.864 nan 8.210 nan 0.000 0.467 222 K N 3.546 123.919 120.400 -0.046 0.000 2.334 222 K HA 0.119 4.439 4.320 -0.000 0.000 0.195 222 K C 0.391 176.953 176.600 -0.064 0.000 1.045 222 K CA 0.653 56.904 56.287 -0.060 0.000 1.004 222 K CB 0.609 33.070 32.500 -0.065 0.000 0.837 222 K HN 0.754 nan 8.250 nan 0.000 0.510 223 T N -1.827 112.683 114.554 -0.075 0.000 2.932 223 T HA 0.469 4.819 4.350 -0.000 0.000 0.318 223 T C -0.928 173.726 174.700 -0.077 0.000 1.265 223 T CA -0.936 61.132 62.100 -0.053 0.000 1.036 223 T CB 1.294 70.134 68.868 -0.047 0.000 1.209 223 T HN -0.025 nan 8.240 nan 0.000 0.484 224 I N 2.146 122.700 120.570 -0.026 0.000 2.418 224 I HA 0.645 4.815 4.170 -0.000 0.000 0.287 224 I C -0.046 176.063 176.117 -0.012 0.000 1.008 224 I CA -1.289 59.980 61.300 -0.050 0.000 1.104 224 I CB 1.878 39.833 38.000 -0.075 0.000 1.264 224 I HN 0.978 nan 8.210 nan 0.000 0.438 225 A N 8.454 131.195 122.820 -0.133 0.000 2.399 225 A HA 0.765 5.085 4.320 -0.000 0.000 0.327 225 A C -2.692 174.857 177.584 -0.058 0.000 1.367 225 A CA -1.466 50.459 52.037 -0.186 0.000 0.842 225 A CB 0.283 18.897 19.000 -0.644 0.000 1.142 225 A HN 0.326 nan 8.150 nan 0.000 0.495 226 P HA 0.257 nan 4.420 nan 0.000 0.293 226 P C 1.003 178.337 177.300 0.056 0.000 1.304 226 P CA -0.280 62.832 63.100 0.020 0.000 0.767 226 P CB 0.767 32.467 31.700 0.000 0.000 1.247 227 S N -2.843 112.785 115.700 -0.120 0.000 2.558 227 S HA 0.060 4.530 4.470 -0.000 0.000 0.217 227 S C 0.347 174.768 174.600 -0.298 0.000 0.975 227 S CA 0.475 58.525 58.200 -0.250 0.000 0.912 227 S CB -0.723 62.056 63.200 -0.702 0.000 0.776 227 S HN 0.394 nan 8.310 nan 0.000 0.526 228 H N 0.446 119.499 119.070 -0.028 0.000 2.759 228 H HA 0.597 5.153 4.556 -0.000 0.000 0.354 228 H C 0.876 176.066 175.328 -0.231 0.000 1.074 228 H CA -0.001 55.964 56.048 -0.140 0.000 1.226 228 H CB 1.219 30.812 29.762 -0.282 0.000 1.648 228 H HN 0.402 nan 8.280 nan 0.000 0.529 229 G N 1.879 110.607 108.800 -0.121 0.000 2.527 229 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.227 229 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.227 229 G C -0.559 174.137 174.900 -0.341 0.000 1.291 229 G CA -0.464 44.490 45.100 -0.244 0.000 0.904 229 G HN 0.482 nan 8.290 nan 0.000 0.577 230 I N 0.968 121.267 120.570 -0.453 0.000 2.720 230 I HA 0.461 4.631 4.170 -0.000 0.000 0.287 230 I C 0.919 176.636 176.117 -0.667 0.000 1.090 230 I CA -0.399 60.551 61.300 -0.585 0.000 1.384 230 I CB 1.003 38.631 38.000 -0.620 0.000 1.420 230 I HN 0.440 nan 8.210 nan 0.000 0.575 231 I N 5.682 125.912 120.570 -0.567 0.000 2.315 231 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 231 I C -0.902 175.051 176.117 -0.273 0.000 1.006 231 I CA -0.365 60.717 61.300 -0.363 0.000 1.265 231 I CB 0.453 38.319 38.000 -0.223 0.000 1.387 231 I HN 0.501 nan 8.210 nan 0.000 0.475 232 W N 7.052 128.330 121.300 -0.037 0.000 2.351 232 W HA 0.238 4.898 4.660 -0.000 0.000 0.421 232 W C 1.590 178.090 176.519 -0.032 0.000 1.000 232 W CA -0.525 56.794 57.345 -0.044 0.000 1.610 232 W CB -0.031 29.358 29.460 -0.118 0.000 1.700 232 W HN 0.531 nan 8.180 nan 0.000 0.351 233 R N 2.185 122.792 120.500 0.178 0.000 2.254 233 R HA 0.054 4.394 4.340 -0.000 0.000 0.193 233 R C 1.566 177.879 176.300 0.021 0.000 0.929 233 R CA 0.578 56.724 56.100 0.078 0.000 1.038 233 R CB 0.013 30.328 30.300 0.026 0.000 1.009 233 R HN 0.404 nan 8.270 nan 0.000 0.512 234 K N 0.098 120.530 120.400 0.053 0.000 2.242 234 K HA -0.036 4.284 4.320 -0.000 0.000 0.200 234 K C -0.506 176.111 176.600 0.028 0.000 1.050 234 K CA 1.056 57.354 56.287 0.019 0.000 0.981 234 K CB 0.468 32.980 32.500 0.020 0.000 0.795 234 K HN 0.005 nan 8.250 nan 0.000 0.477 235 D N -0.031 120.413 120.400 0.073 0.000 2.668 235 D HA 0.212 4.852 4.640 -0.000 0.000 0.247 235 D C -2.347 173.939 176.300 -0.023 0.000 1.268 235 D CA -1.637 52.375 54.000 0.020 0.000 0.842 235 D CB 1.565 42.376 40.800 0.019 0.000 1.399 235 D HN -0.103 nan 8.370 nan 0.000 0.530 236 P HA 0.054 nan 4.420 nan 0.000 0.221 236 P C 1.531 178.628 177.300 -0.339 0.000 1.150 236 P CA 0.793 63.756 63.100 -0.228 0.000 0.800 236 P CB 0.377 31.962 31.700 -0.191 0.000 0.787 237 G N 0.318 108.985 108.800 -0.223 0.000 2.440 237 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 237 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 237 G C 1.731 176.480 174.900 -0.251 0.000 1.154 237 G CA 0.772 45.744 45.100 -0.213 0.000 0.767 237 G HN 0.210 nan 8.290 nan 0.000 0.552 238 R N -0.426 119.927 120.500 -0.244 0.000 2.094 238 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 238 R C 2.391 178.462 176.300 -0.383 0.000 1.137 238 R CA 1.511 57.456 56.100 -0.259 0.000 0.943 238 R CB -0.363 29.824 30.300 -0.188 0.000 0.850 238 R HN 0.293 nan 8.270 nan 0.000 0.433 239 I N 1.099 121.304 120.570 -0.608 0.000 2.394 239 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 239 I C 2.017 177.910 176.117 -0.373 0.000 1.136 239 I CA 1.150 62.040 61.300 -0.683 0.000 1.425 239 I CB -0.518 36.593 38.000 -1.480 0.000 1.079 239 I HN 0.305 nan 8.210 nan 0.000 0.425 240 I N 0.190 120.498 120.570 -0.436 0.000 2.286 240 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 240 I C 2.223 178.267 176.117 -0.121 0.000 1.104 240 I CA 0.977 62.124 61.300 -0.255 0.000 1.397 240 I CB -0.348 37.464 38.000 -0.314 0.000 1.072 240 I HN 0.213 nan 8.210 nan 0.000 0.417 241 E N 1.309 121.392 120.200 -0.194 0.000 2.077 241 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 241 E C 2.348 178.779 176.600 -0.281 0.000 0.989 241 E CA 1.327 57.614 56.400 -0.188 0.000 0.800 241 E CB -0.217 29.368 29.700 -0.191 0.000 0.746 241 E HN 0.509 nan 8.360 nan 0.000 0.452 242 A N 0.905 123.478 122.820 -0.413 0.000 1.865 242 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 242 A C 1.933 178.982 177.584 -0.892 0.000 1.191 242 A CA 1.434 52.954 52.037 -0.862 0.000 0.623 242 A CB -0.933 17.476 19.000 -0.984 0.000 0.826 242 A HN 0.252 nan 8.150 nan 0.000 0.444 243 Y N 0.002 120.016 120.300 -0.477 0.000 2.165 243 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 243 Y C 2.939 178.769 175.900 -0.116 0.000 1.155 243 Y CA 0.940 58.953 58.100 -0.146 0.000 1.164 243 Y CB -0.651 37.914 38.460 0.176 0.000 0.978 243 Y HN 0.347 nan 8.280 nan 0.000 0.513 244 A N 0.212 123.050 122.820 0.031 0.000 1.877 244 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 244 A C 2.295 179.848 177.584 -0.051 0.000 1.186 244 A CA 1.910 53.956 52.037 0.016 0.000 0.620 244 A CB -0.572 18.422 19.000 -0.010 0.000 0.822 244 A HN 0.441 nan 8.150 nan 0.000 0.443 245 R N -1.562 118.830 120.500 -0.180 0.000 2.073 245 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 245 R C 2.074 178.335 176.300 -0.066 0.000 1.134 245 R CA 1.507 57.509 56.100 -0.164 0.000 0.952 245 R CB -0.357 29.776 30.300 -0.278 0.000 0.850 245 R HN 0.714 nan 8.270 nan 0.000 0.433 246 W N 0.652 121.814 121.300 -0.231 0.000 2.358 246 W HA 0.023 4.683 4.660 -0.000 0.000 0.303 246 W C 2.421 178.825 176.519 -0.191 0.000 1.208 246 W CA 0.727 57.866 57.345 -0.343 0.000 1.274 246 W CB -0.902 28.035 29.460 -0.871 0.000 1.138 246 W HN 0.203 nan 8.180 nan 0.000 0.515 247 A N -0.124 122.759 122.820 0.104 0.000 1.968 247 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 247 A C 1.971 179.643 177.584 0.146 0.000 1.169 247 A CA 1.721 53.885 52.037 0.211 0.000 0.638 247 A CB -0.786 18.367 19.000 0.255 0.000 0.812 247 A HN 0.360 nan 8.150 nan 0.000 0.446 248 E N -0.925 119.332 120.200 0.095 0.000 2.077 248 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 248 E C 1.290 177.935 176.600 0.075 0.000 0.989 248 E CA 0.987 57.430 56.400 0.072 0.000 0.800 248 E CB -0.268 29.456 29.700 0.041 0.000 0.746 248 E HN 0.762 nan 8.360 nan 0.000 0.452 249 G N 1.012 109.864 108.800 0.086 0.000 2.136 249 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.242 249 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.242 249 G C 0.578 175.515 174.900 0.063 0.000 0.989 249 G CA 0.655 45.805 45.100 0.084 0.000 0.682 249 G HN 0.433 nan 8.290 nan 0.000 0.522 250 Q N -0.362 119.470 119.800 0.053 0.000 2.096 250 Q HA 0.259 4.599 4.340 -0.000 0.000 0.204 250 Q C 1.896 177.921 176.000 0.043 0.000 0.982 250 Q CA 2.348 58.174 55.803 0.039 0.000 0.850 250 Q CB -0.189 28.565 28.738 0.026 0.000 0.901 250 Q HN 2.073 nan 8.270 nan 0.000 0.422 251 G N 0.308 109.143 108.800 0.059 0.000 2.660 251 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.215 251 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.215 251 G C -1.049 173.882 174.900 0.052 0.000 1.345 251 G CA -0.065 45.072 45.100 0.061 0.000 0.877 251 G HN 0.318 nan 8.290 nan 0.000 0.549 252 K N -0.851 119.577 120.400 0.048 0.000 2.512 252 K HA 0.701 5.021 4.320 -0.000 0.000 0.263 252 K C 0.200 176.818 176.600 0.030 0.000 0.966 252 K CA -0.285 56.026 56.287 0.040 0.000 0.851 252 K CB 1.795 34.326 32.500 0.052 0.000 1.395 252 K HN 1.562 nan 8.250 nan 0.000 0.440 253 A N 3.461 126.294 122.820 0.022 0.000 3.048 253 A HA 0.109 4.429 4.320 -0.000 0.000 0.264 253 A C -0.263 177.329 177.584 0.014 0.000 1.796 253 A CA 0.401 52.446 52.037 0.013 0.000 1.445 253 A CB -0.509 18.494 19.000 0.006 0.000 1.074 253 A HN 0.470 nan 8.150 nan 0.000 0.621 254 K N 0.600 121.014 120.400 0.023 0.000 2.375 254 K HA 0.750 5.070 4.320 -0.000 0.000 0.249 254 K C -1.260 175.358 176.600 0.031 0.000 0.942 254 K CA -0.512 55.791 56.287 0.028 0.000 0.806 254 K CB 2.121 34.646 32.500 0.042 0.000 1.227 254 K HN 0.435 nan 8.250 nan 0.000 0.430 255 A N 2.567 125.406 122.820 0.033 0.000 2.393 255 A HA 0.557 4.877 4.320 -0.000 0.000 0.306 255 A C -1.402 176.226 177.584 0.074 0.000 1.050 255 A CA -0.664 51.398 52.037 0.042 0.000 0.724 255 A CB 1.687 20.698 19.000 0.018 0.000 1.248 255 A HN 0.355 nan 8.150 nan 0.000 0.424 256 V N 3.421 123.400 119.914 0.108 0.000 2.398 256 V HA 0.425 4.545 4.120 -0.000 0.000 0.286 256 V C -0.414 175.797 176.094 0.194 0.000 1.026 256 V CA -0.169 62.240 62.300 0.182 0.000 0.868 256 V CB 1.304 33.241 31.823 0.191 0.000 0.982 256 V HN 0.716 nan 8.190 nan 0.000 0.443 257 I N 4.644 125.361 120.570 0.245 0.000 2.382 257 I HA 0.692 4.862 4.170 -0.000 0.000 0.286 257 I C 0.193 176.557 176.117 0.412 0.000 1.002 257 I CA -0.344 61.127 61.300 0.285 0.000 1.135 257 I CB 1.655 39.777 38.000 0.204 0.000 1.288 257 I HN 0.660 nan 8.210 nan 0.000 0.448 258 A N 7.048 130.091 122.820 0.373 0.000 2.342 258 A HA 0.915 5.235 4.320 -0.000 0.000 0.323 258 A C -1.097 176.688 177.584 0.334 0.000 1.125 258 A CA -0.341 51.896 52.037 0.333 0.000 0.785 258 A CB 1.095 20.178 19.000 0.138 0.000 1.221 258 A HN 0.778 nan 8.150 nan 0.000 0.463 259 Y N -0.595 119.763 120.300 0.097 0.000 2.925 259 Y HA 0.785 5.335 4.550 -0.000 0.000 0.349 259 Y C -1.663 174.253 175.900 0.028 0.000 1.342 259 Y CA -1.004 57.108 58.100 0.021 0.000 1.093 259 Y CB 0.822 39.355 38.460 0.122 0.000 1.571 259 Y HN 0.586 nan 8.280 nan 0.000 0.438 260 D N -0.412 119.805 120.400 -0.305 0.000 2.653 260 D HA 0.489 5.129 4.640 -0.000 0.000 0.258 260 D C -1.769 174.538 176.300 0.012 0.000 1.252 260 D CA 0.081 53.871 54.000 -0.350 0.000 0.777 260 D CB 2.832 43.474 40.800 -0.264 0.000 1.339 260 D HN 0.891 nan 8.370 nan 0.000 0.422 261 T N -0.123 114.433 114.554 0.003 0.000 2.816 261 T HA 0.497 4.847 4.350 -0.000 0.000 0.299 261 T C 0.085 174.734 174.700 -0.084 0.000 1.230 261 T CA -0.275 61.860 62.100 0.058 0.000 1.007 261 T CB 1.584 70.579 68.868 0.212 0.000 1.289 261 T HN 0.363 nan 8.240 nan 0.000 0.508 262 M N 0.265 119.773 119.600 -0.154 0.000 2.740 262 M HA 0.348 4.828 4.480 -0.000 0.000 0.253 262 M C 0.377 176.224 176.300 -0.755 0.000 1.341 262 M CA 0.423 55.423 55.300 -0.500 0.000 1.176 262 M CB 0.759 33.042 32.600 -0.529 0.000 1.310 262 M HN 0.661 nan 8.290 nan 0.000 0.531 263 W N 0.016 121.363 121.300 0.078 0.000 2.653 263 W HA 0.491 5.151 4.660 -0.000 0.000 0.391 263 W C 0.236 176.800 176.519 0.075 0.000 0.962 263 W CA -0.340 57.048 57.345 0.071 0.000 1.900 263 W CB 0.608 30.112 29.460 0.073 0.000 1.176 263 W HN 0.032 nan 8.180 nan 0.000 0.582 264 L N -1.386 119.976 121.223 0.232 0.000 4.110 264 L HA -0.415 3.925 4.340 -0.000 0.000 0.404 264 L C 1.746 178.719 176.870 0.171 0.000 0.763 264 L CA 1.011 55.966 54.840 0.191 0.000 2.413 264 L CB -1.738 40.422 42.059 0.167 0.000 1.244 264 L HN -0.073 nan 8.230 nan 0.000 0.614 265 S N -0.651 115.163 115.700 0.189 0.000 2.368 265 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 265 S C 1.664 176.354 174.600 0.150 0.000 1.029 265 S CA 2.049 60.338 58.200 0.150 0.000 0.988 265 S CB -0.232 63.058 63.200 0.151 0.000 0.838 265 S HN 0.559 nan 8.310 nan 0.000 0.462 266 T N 1.752 116.424 114.554 0.197 0.000 2.881 266 T HA -0.080 4.270 4.350 -0.000 0.000 0.270 266 T C 1.729 176.564 174.700 0.225 0.000 1.068 266 T CA 1.136 63.399 62.100 0.272 0.000 1.131 266 T CB -0.185 68.859 68.868 0.293 0.000 0.871 266 T HN 0.512 nan 8.240 nan 0.000 0.479 267 E N 1.072 121.369 120.200 0.162 0.000 2.072 267 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 267 E C 2.085 178.653 176.600 -0.053 0.000 0.982 267 E CA 0.876 57.265 56.400 -0.018 0.000 0.803 267 E CB 0.053 29.854 29.700 0.169 0.000 0.755 267 E HN 0.389 nan 8.360 nan 0.000 0.453 268 K N -0.118 120.298 120.400 0.026 0.000 2.152 268 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 268 K C 2.162 178.761 176.600 -0.002 0.000 1.048 268 K CA 1.479 57.781 56.287 0.025 0.000 0.933 268 K CB -0.055 32.467 32.500 0.037 0.000 0.721 268 K HN 0.226 nan 8.250 nan 0.000 0.447 269 M N -0.095 119.482 119.600 -0.038 0.000 2.156 269 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 269 M C 2.396 178.469 176.300 -0.379 0.000 1.067 269 M CA 1.318 56.528 55.300 -0.150 0.000 1.131 269 M CB -0.221 32.330 32.600 -0.082 0.000 1.368 269 M HN 0.199 nan 8.290 nan 0.000 0.416 270 A N -0.586 121.987 122.820 -0.411 0.000 1.940 270 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 270 A C 1.787 179.171 177.584 -0.334 0.000 1.176 270 A CA 2.214 53.926 52.037 -0.542 0.000 0.631 270 A CB -1.082 17.549 19.000 -0.616 0.000 0.814 270 A HN 0.553 nan 8.150 nan 0.000 0.446 271 H N -0.222 118.691 119.070 -0.261 0.000 2.321 271 H HA 0.052 4.608 4.556 -0.000 0.000 0.300 271 H C 2.274 177.536 175.328 -0.110 0.000 1.087 271 H CA 1.990 57.947 56.048 -0.153 0.000 1.319 271 H CB -0.294 29.409 29.762 -0.100 0.000 1.379 271 H HN 0.397 nan 8.280 nan 0.000 0.501 272 A N 0.519 123.284 122.820 -0.092 0.000 1.883 272 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 272 A C 2.549 180.068 177.584 -0.108 0.000 1.186 272 A CA 1.716 53.722 52.037 -0.050 0.000 0.624 272 A CB -1.073 17.927 19.000 -0.000 0.000 0.822 272 A HN 0.466 nan 8.150 nan 0.000 0.444 273 L N -1.276 119.815 121.223 -0.219 0.000 2.043 273 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 273 L C 2.841 179.577 176.870 -0.223 0.000 1.075 273 L CA 2.031 56.721 54.840 -0.251 0.000 0.752 273 L CB -0.399 41.427 42.059 -0.387 0.000 0.891 273 L HN 0.614 nan 8.230 nan 0.000 0.432 274 M N -0.403 119.048 119.600 -0.248 0.000 2.086 274 M HA -0.228 4.252 4.480 -0.000 0.000 0.261 274 M C 1.728 177.905 176.300 -0.204 0.000 1.067 274 M CA 1.879 57.044 55.300 -0.225 0.000 1.116 274 M CB -0.154 32.283 32.600 -0.271 0.000 1.348 274 M HN 0.156 nan 8.290 nan 0.000 0.407 275 D N 0.220 120.492 120.400 -0.213 0.000 2.123 275 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 275 D C 1.917 178.205 176.300 -0.020 0.000 0.992 275 D CA 1.693 55.658 54.000 -0.057 0.000 0.833 275 D CB -0.671 40.161 40.800 0.052 0.000 0.954 275 D HN 0.615 nan 8.370 nan 0.000 0.455 276 G N 0.514 109.184 108.800 -0.216 0.000 2.402 276 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 276 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 276 G C 1.804 176.492 174.900 -0.352 0.000 1.162 276 G CA 0.188 44.883 45.100 -0.675 0.000 0.777 276 G HN 0.252 nan 8.290 nan 0.000 0.539 277 L N 0.162 121.251 121.223 -0.224 0.000 2.083 277 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 277 L C 2.982 179.788 176.870 -0.106 0.000 1.083 277 L CA 0.504 55.255 54.840 -0.147 0.000 0.752 277 L CB -0.232 41.759 42.059 -0.113 0.000 0.899 277 L HN 0.113 nan 8.230 nan 0.000 0.433 278 V N -0.431 119.427 119.914 -0.094 0.000 2.379 278 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 278 V C 2.643 178.713 176.094 -0.040 0.000 1.044 278 V CA 1.596 63.862 62.300 -0.056 0.000 1.036 278 V CB -0.681 31.114 31.823 -0.047 0.000 0.664 278 V HN 0.466 nan 8.190 nan 0.000 0.453 279 A N 0.595 123.390 122.820 -0.042 0.000 1.972 279 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 279 A C 2.194 179.752 177.584 -0.043 0.000 1.169 279 A CA 1.650 53.681 52.037 -0.009 0.000 0.635 279 A CB -0.906 18.131 19.000 0.062 0.000 0.810 279 A HN 0.559 nan 8.150 nan 0.000 0.446 280 G N -1.605 107.141 108.800 -0.089 0.000 3.061 280 G HA2 0.369 4.329 3.960 -0.000 0.000 0.208 280 G HA3 0.369 4.329 3.960 -0.000 0.000 0.208 280 G C 1.045 175.918 174.900 -0.046 0.000 1.175 280 G CA 0.485 45.541 45.100 -0.075 0.000 0.812 280 G HN 1.628 nan 8.290 nan 0.000 0.523 281 G N -1.576 107.203 108.800 -0.035 0.000 2.171 281 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.238 281 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.238 281 G C 0.182 175.070 174.900 -0.021 0.000 1.039 281 G CA 0.121 45.208 45.100 -0.022 0.000 0.759 281 G HN 0.845 nan 8.290 nan 0.000 0.501 282 C N 0.100 119.382 119.300 -0.029 0.000 2.411 282 C HA 0.750 5.210 4.460 -0.000 0.000 0.330 282 C C 0.686 175.665 174.990 -0.019 0.000 1.224 282 C CA -0.631 58.373 59.018 -0.023 0.000 1.770 282 C CB 1.303 29.022 27.740 -0.034 0.000 2.297 282 C HN 0.665 nan 8.230 nan 0.000 0.507 283 E N 3.160 123.357 120.200 -0.006 0.000 2.338 283 E HA 0.525 4.875 4.350 -0.000 0.000 0.272 283 E C -1.239 175.359 176.600 -0.004 0.000 1.029 283 E CA -0.180 56.218 56.400 -0.003 0.000 0.872 283 E CB 0.900 30.606 29.700 0.010 0.000 1.015 283 E HN 0.576 nan 8.360 nan 0.000 0.417 284 V N 4.916 124.822 119.914 -0.014 0.000 2.656 284 V HA 0.371 4.491 4.120 -0.000 0.000 0.307 284 V C -0.467 175.611 176.094 -0.026 0.000 1.051 284 V CA -0.930 61.361 62.300 -0.016 0.000 0.893 284 V CB 1.984 33.781 31.823 -0.043 0.000 0.999 284 V HN 0.643 nan 8.190 nan 0.000 0.426 285 K N 4.591 124.987 120.400 -0.007 0.000 2.358 285 K HA 0.562 4.882 4.320 -0.000 0.000 0.260 285 K C -1.204 175.317 176.600 -0.131 0.000 0.956 285 K CA -0.443 55.787 56.287 -0.096 0.000 0.834 285 K CB 2.592 35.115 32.500 0.038 0.000 1.102 285 K HN 0.596 nan 8.250 nan 0.000 0.431 286 L N 3.894 124.955 121.223 -0.270 0.000 2.313 286 L HA 0.527 4.867 4.340 -0.000 0.000 0.283 286 L C -1.467 175.246 176.870 -0.261 0.000 1.013 286 L CA -0.746 54.032 54.840 -0.103 0.000 0.816 286 L CB 0.497 42.551 42.059 -0.008 0.000 1.236 286 L HN 0.410 nan 8.230 nan 0.000 0.419 287 F N 4.395 124.468 119.950 0.205 0.000 2.460 287 F HA 0.383 4.910 4.527 -0.000 0.000 0.341 287 F C 0.078 175.911 175.800 0.056 0.000 1.130 287 F CA -0.679 57.396 58.000 0.126 0.000 0.962 287 F CB 1.578 40.615 39.000 0.061 0.000 1.171 287 F HN 0.344 nan 8.300 nan 0.000 0.436 288 K N 4.593 125.054 120.400 0.103 0.000 2.273 288 K HA 0.306 4.626 4.320 -0.000 0.000 0.287 288 K C 0.783 177.297 176.600 -0.144 0.000 1.089 288 K CA -0.198 55.901 56.287 -0.313 0.000 0.909 288 K CB 0.552 32.946 32.500 -0.177 0.000 1.123 288 K HN 0.811 nan 8.250 nan 0.000 0.473 289 L N 2.566 123.670 121.223 -0.199 0.000 2.081 289 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 289 L C 2.001 178.820 176.870 -0.085 0.000 1.080 289 L CA 1.539 56.316 54.840 -0.105 0.000 0.754 289 L CB -0.401 41.584 42.059 -0.123 0.000 0.893 289 L HN 0.695 nan 8.230 nan 0.000 0.433 290 S N -2.146 113.488 115.700 -0.110 0.000 2.603 290 S HA 0.010 4.480 4.470 -0.000 0.000 0.229 290 S C 1.118 175.692 174.600 -0.044 0.000 0.972 290 S CA 0.200 58.355 58.200 -0.076 0.000 0.935 290 S CB 0.347 63.492 63.200 -0.091 0.000 0.769 290 S HN 0.208 nan 8.310 nan 0.000 0.536 291 V N 0.538 120.437 119.914 -0.026 0.000 3.440 291 V HA 0.320 4.440 4.120 -0.000 0.000 0.301 291 V C -0.226 175.892 176.094 0.040 0.000 1.555 291 V CA -0.008 62.293 62.300 0.003 0.000 1.095 291 V CB 0.653 32.474 31.823 -0.004 0.000 0.936 291 V HN 0.461 nan 8.190 nan 0.000 0.452 292 S N 0.058 115.789 115.700 0.052 0.000 2.599 292 S HA 0.550 5.020 4.470 -0.000 0.000 0.294 292 S C -1.079 173.544 174.600 0.039 0.000 1.094 292 S CA -0.541 57.722 58.200 0.104 0.000 0.931 292 S CB 2.392 65.731 63.200 0.233 0.000 1.093 292 S HN 0.311 nan 8.310 nan 0.000 0.488 293 D N 0.457 120.880 120.400 0.039 0.000 2.316 293 D HA 0.224 4.864 4.640 -0.000 0.000 0.245 293 D C 1.154 177.385 176.300 -0.115 0.000 1.171 293 D CA -0.420 53.581 54.000 0.002 0.000 0.856 293 D CB 0.651 41.502 40.800 0.084 0.000 1.090 293 D HN 0.453 nan 8.370 nan 0.000 0.476 294 R N 3.134 123.563 120.500 -0.119 0.000 2.119 294 R HA -0.241 4.099 4.340 -0.000 0.000 0.246 294 R C 0.987 177.154 176.300 -0.222 0.000 1.146 294 R CA 2.007 58.005 56.100 -0.170 0.000 0.962 294 R CB -0.019 30.212 30.300 -0.115 0.000 0.863 294 R HN 0.565 nan 8.270 nan 0.000 0.442 295 N N -0.041 118.513 118.700 -0.242 0.000 2.270 295 N HA -0.111 4.629 4.740 -0.000 0.000 0.181 295 N C 1.086 176.414 175.510 -0.303 0.000 1.016 295 N CA 1.229 54.077 53.050 -0.336 0.000 0.870 295 N CB -0.025 38.110 38.487 -0.586 0.000 0.979 295 N HN 0.195 nan 8.380 nan 0.000 0.431 296 D N 0.121 120.376 120.400 -0.241 0.000 2.144 296 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 296 D C 1.973 178.103 176.300 -0.284 0.000 0.978 296 D CA 0.598 54.506 54.000 -0.153 0.000 0.833 296 D CB -0.197 40.610 40.800 0.011 0.000 0.961 296 D HN 0.051 nan 8.370 nan 0.000 0.470 297 V N 1.552 121.152 119.914 -0.523 0.000 2.307 297 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 297 V C 2.467 178.321 176.094 -0.400 0.000 1.045 297 V CA 0.897 62.697 62.300 -0.834 0.000 1.024 297 V CB -0.211 31.123 31.823 -0.815 0.000 0.651 297 V HN 0.167 nan 8.190 nan 0.000 0.449 298 I N 0.471 120.872 120.570 -0.282 0.000 2.264 298 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 298 I C 2.458 178.479 176.117 -0.160 0.000 1.111 298 I CA 1.869 63.055 61.300 -0.189 0.000 1.382 298 I CB -1.185 36.713 38.000 -0.170 0.000 1.060 298 I HN 0.424 nan 8.210 nan 0.000 0.418 299 K N 0.898 121.199 120.400 -0.165 0.000 2.103 299 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 299 K C 1.829 178.375 176.600 -0.091 0.000 1.048 299 K CA 1.298 57.504 56.287 -0.134 0.000 0.930 299 K CB 0.126 32.563 32.500 -0.105 0.000 0.716 299 K HN 0.185 nan 8.250 nan 0.000 0.444 300 E N 0.665 120.834 120.200 -0.051 0.000 2.208 300 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 300 E C 1.951 178.563 176.600 0.019 0.000 0.988 300 E CA 0.763 57.185 56.400 0.036 0.000 0.828 300 E CB 0.000 29.805 29.700 0.176 0.000 0.763 300 E HN 0.479 nan 8.360 nan 0.000 0.478 301 I N 0.699 121.252 120.570 -0.028 0.000 2.546 301 I HA -0.215 3.955 4.170 -0.000 0.000 0.255 301 I C 2.368 178.470 176.117 -0.026 0.000 1.163 301 I CA 0.242 61.531 61.300 -0.019 0.000 1.457 301 I CB -0.177 37.797 38.000 -0.044 0.000 1.092 301 I HN 0.079 nan 8.210 nan 0.000 0.434 302 L N 1.056 122.238 121.223 -0.068 0.000 2.043 302 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 302 L C 1.698 178.553 176.870 -0.025 0.000 1.075 302 L CA 2.104 56.890 54.840 -0.090 0.000 0.752 302 L CB -0.537 41.370 42.059 -0.253 0.000 0.891 302 L HN 0.218 nan 8.230 nan 0.000 0.432 303 D N -0.367 120.037 120.400 0.006 0.000 2.346 303 D HA 0.194 4.834 4.640 -0.000 0.000 0.206 303 D C 0.958 177.292 176.300 0.057 0.000 1.001 303 D CA 0.732 54.773 54.000 0.069 0.000 0.871 303 D CB -0.048 40.810 40.800 0.097 0.000 0.943 303 D HN 0.418 nan 8.370 nan 0.000 0.518 304 A N 0.659 123.505 122.820 0.044 0.000 2.386 304 A HA 0.232 4.552 4.320 -0.000 0.000 0.248 304 A C 1.180 178.787 177.584 0.038 0.000 1.082 304 A CA -0.112 51.952 52.037 0.044 0.000 0.789 304 A CB 0.635 19.665 19.000 0.049 0.000 1.025 304 A HN -0.012 nan 8.150 nan 0.000 0.490 305 R N 0.218 120.738 120.500 0.034 0.000 2.282 305 R HA 0.316 4.656 4.340 -0.000 0.000 0.195 305 R C 0.266 176.581 176.300 0.025 0.000 0.909 305 R CA 0.817 56.934 56.100 0.028 0.000 1.039 305 R CB 0.452 30.766 30.300 0.023 0.000 1.015 305 R HN 0.763 nan 8.270 nan 0.000 0.513 306 A N 0.597 123.435 122.820 0.029 0.000 2.414 306 A HA 0.615 4.935 4.320 -0.000 0.000 0.306 306 A C -1.092 176.520 177.584 0.047 0.000 1.054 306 A CA -0.484 51.572 52.037 0.032 0.000 0.724 306 A CB 2.076 21.090 19.000 0.023 0.000 1.267 306 A HN -0.031 nan 8.150 nan 0.000 0.418 307 V N 3.727 123.673 119.914 0.052 0.000 2.419 307 V HA 0.351 4.471 4.120 -0.000 0.000 0.287 307 V C -0.706 175.443 176.094 0.092 0.000 1.017 307 V CA -0.224 62.116 62.300 0.067 0.000 0.844 307 V CB 1.078 32.927 31.823 0.042 0.000 1.011 307 V HN 0.744 nan 8.190 nan 0.000 0.429 308 L N 5.321 126.629 121.223 0.142 0.000 2.307 308 L HA 0.779 5.119 4.340 -0.000 0.000 0.284 308 L C -0.641 176.380 176.870 0.252 0.000 1.023 308 L CA -0.852 54.120 54.840 0.221 0.000 0.810 308 L CB 1.748 43.971 42.059 0.274 0.000 1.231 308 L HN 0.272 nan 8.230 nan 0.000 0.423 309 V N 1.583 121.576 119.914 0.130 0.000 2.487 309 V HA 0.794 4.914 4.120 -0.000 0.000 0.298 309 V C 0.373 176.181 176.094 -0.478 0.000 1.028 309 V CA -0.369 61.903 62.300 -0.047 0.000 0.860 309 V CB 1.824 33.618 31.823 -0.049 0.000 0.991 309 V HN 0.959 nan 8.190 nan 0.000 0.427 310 G N 1.942 110.281 108.800 -0.768 0.000 2.533 310 G HA2 0.773 4.733 3.960 -0.000 0.000 0.304 310 G HA3 0.773 4.733 3.960 -0.000 0.000 0.304 310 G C -0.991 173.627 174.900 -0.471 0.000 1.263 310 G CA -0.572 43.707 45.100 -1.369 0.000 0.964 310 G HN 0.944 nan 8.290 nan 0.000 0.479 311 S N 0.460 115.964 115.700 -0.325 0.000 2.608 311 S HA 0.681 5.151 4.470 -0.000 0.000 0.285 311 S C -3.115 171.453 174.600 -0.052 0.000 1.108 311 S CA -0.666 57.466 58.200 -0.113 0.000 0.858 311 S CB 2.002 65.134 63.200 -0.114 0.000 1.077 311 S HN 0.389 nan 8.310 nan 0.000 0.450 312 P HA 0.418 nan 4.420 nan 0.000 0.293 312 P C -0.790 176.495 177.300 -0.024 0.000 1.304 312 P CA -0.264 62.845 63.100 0.015 0.000 0.767 312 P CB 0.443 32.167 31.700 0.041 0.000 1.247 313 T N -1.980 112.547 114.554 -0.045 0.000 2.807 313 T HA 0.750 5.100 4.350 -0.000 0.000 0.279 313 T C -0.525 174.114 174.700 -0.101 0.000 0.993 313 T CA -0.604 61.446 62.100 -0.084 0.000 0.970 313 T CB -0.346 68.448 68.868 -0.124 0.000 0.950 313 T HN 0.120 nan 8.240 nan 0.000 0.441 314 I N 2.372 122.907 120.570 -0.058 0.000 2.509 314 I HA 0.452 4.622 4.170 -0.000 0.000 0.293 314 I C 0.117 176.234 176.117 0.000 0.000 1.020 314 I CA -0.981 60.309 61.300 -0.018 0.000 1.088 314 I CB 1.421 39.425 38.000 0.007 0.000 1.267 314 I HN 0.631 nan 8.210 nan 0.000 0.430 315 N N 5.442 124.173 118.700 0.052 0.000 2.698 315 N HA -0.266 4.474 4.740 -0.000 0.000 0.258 315 N C -0.138 175.398 175.510 0.042 0.000 0.978 315 N CA 0.941 54.040 53.050 0.082 0.000 0.777 315 N CB -1.041 37.487 38.487 0.069 0.000 0.907 315 N HN 0.905 nan 8.380 nan 0.000 0.543 316 N N -1.928 116.779 118.700 0.012 0.000 2.678 316 N HA -0.214 4.526 4.740 -0.000 0.000 0.250 316 N C -0.267 175.224 175.510 -0.032 0.000 1.136 316 N CA 1.598 54.636 53.050 -0.019 0.000 0.757 316 N CB -0.386 38.114 38.487 0.022 0.000 1.135 316 N HN 0.637 nan 8.380 nan 0.000 0.565 317 D N -0.148 120.233 120.400 -0.031 0.000 2.654 317 D HA 0.536 5.176 4.640 -0.000 0.000 0.255 317 D C 0.496 176.769 176.300 -0.044 0.000 1.101 317 D CA -0.585 53.396 54.000 -0.033 0.000 1.116 317 D CB 1.825 42.614 40.800 -0.020 0.000 1.348 317 D HN 0.052 nan 8.370 nan 0.000 0.609 318 I N -1.206 119.337 120.570 -0.045 0.000 3.110 318 I HA 0.347 4.517 4.170 -0.000 0.000 0.314 318 I C -0.056 176.033 176.117 -0.047 0.000 1.020 318 I CA -0.821 60.447 61.300 -0.053 0.000 1.169 318 I CB 0.542 38.507 38.000 -0.059 0.000 1.437 318 I HN 0.107 nan 8.210 nan 0.000 0.595 319 L N 3.380 124.570 121.223 -0.054 0.000 2.410 319 L HA 0.302 4.642 4.340 -0.000 0.000 0.273 319 L C -1.762 175.076 176.870 -0.054 0.000 1.152 319 L CA -1.598 53.210 54.840 -0.053 0.000 0.855 319 L CB 0.326 42.346 42.059 -0.064 0.000 1.129 319 L HN 0.440 nan 8.230 nan 0.000 0.463 320 P HA -0.166 nan 4.420 nan 0.000 0.218 320 P C 1.446 178.715 177.300 -0.053 0.000 1.146 320 P CA 1.182 64.255 63.100 -0.045 0.000 0.813 320 P CB 0.036 31.714 31.700 -0.036 0.000 0.778 321 V N -3.554 116.322 119.914 -0.064 0.000 2.759 321 V HA -0.123 3.997 4.120 -0.000 0.000 0.256 321 V C 1.970 178.019 176.094 -0.076 0.000 1.080 321 V CA 1.413 63.671 62.300 -0.071 0.000 1.101 321 V CB -1.546 30.225 31.823 -0.086 0.000 0.698 321 V HN -0.024 nan 8.190 nan 0.000 0.477 322 V N 0.256 120.124 119.914 -0.077 0.000 3.129 322 V HA -0.070 4.050 4.120 -0.000 0.000 0.259 322 V C 2.577 178.631 176.094 -0.067 0.000 1.116 322 V CA 1.518 63.771 62.300 -0.079 0.000 1.127 322 V CB -0.174 31.598 31.823 -0.086 0.000 0.742 322 V HN 0.562 nan 8.190 nan 0.000 0.474 323 S N 0.767 116.432 115.700 -0.058 0.000 2.348 323 S HA -0.123 4.347 4.470 -0.000 0.000 0.221 323 S C -0.023 174.547 174.600 -0.049 0.000 1.033 323 S CA 1.853 60.023 58.200 -0.050 0.000 1.010 323 S CB -1.235 61.940 63.200 -0.043 0.000 0.891 323 S HN 0.480 nan 8.310 nan 0.000 0.442 324 P HA -0.128 nan 4.420 nan 0.000 0.216 324 P C 1.696 178.963 177.300 -0.057 0.000 1.157 324 P CA 0.841 63.911 63.100 -0.050 0.000 0.880 324 P CB -0.125 31.543 31.700 -0.053 0.000 0.791 325 L N -0.979 120.204 121.223 -0.067 0.000 2.046 325 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 325 L C 2.127 178.960 176.870 -0.062 0.000 1.077 325 L CA 1.961 56.756 54.840 -0.074 0.000 0.747 325 L CB -1.041 40.969 42.059 -0.082 0.000 0.896 325 L HN 0.015 nan 8.230 nan 0.000 0.432 326 L N -0.517 120.673 121.223 -0.054 0.000 2.005 326 L HA -0.235 4.104 4.340 -0.000 0.000 0.207 326 L C 2.366 179.212 176.870 -0.041 0.000 1.072 326 L CA 1.462 56.274 54.840 -0.046 0.000 0.744 326 L CB -0.729 41.303 42.059 -0.045 0.000 0.895 326 L HN 0.255 nan 8.230 nan 0.000 0.433 327 D N -0.262 120.115 120.400 -0.039 0.000 2.218 327 D HA -0.200 4.440 4.640 -0.000 0.000 0.204 327 D C 1.604 177.884 176.300 -0.034 0.000 0.976 327 D CA 1.226 55.206 54.000 -0.032 0.000 0.853 327 D CB -0.009 40.774 40.800 -0.028 0.000 0.939 327 D HN 0.282 nan 8.370 nan 0.000 0.481 328 D N 0.067 120.442 120.400 -0.042 0.000 2.183 328 D HA -0.026 4.614 4.640 -0.000 0.000 0.203 328 D C 2.273 178.539 176.300 -0.056 0.000 0.969 328 D CA 0.289 54.261 54.000 -0.047 0.000 0.842 328 D CB 0.034 40.801 40.800 -0.056 0.000 0.957 328 D HN 0.175 nan 8.370 nan 0.000 0.484 329 L N -0.560 120.631 121.223 -0.054 0.000 2.095 329 L HA -0.083 4.257 4.340 -0.000 0.000 0.204 329 L C 2.428 179.269 176.870 -0.047 0.000 1.080 329 L CA 0.390 55.198 54.840 -0.053 0.000 0.759 329 L CB -0.180 41.852 42.059 -0.045 0.000 0.914 329 L HN -0.025 nan 8.230 nan 0.000 0.439 330 V N 0.203 120.094 119.914 -0.039 0.000 2.287 330 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 330 V C 2.604 178.676 176.094 -0.036 0.000 1.053 330 V CA 2.122 64.403 62.300 -0.032 0.000 1.027 330 V CB -1.300 30.508 31.823 -0.025 0.000 0.646 330 V HN 0.570 nan 8.190 nan 0.000 0.447 331 G N -0.394 108.383 108.800 -0.039 0.000 2.408 331 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 331 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 331 G C 1.509 176.359 174.900 -0.083 0.000 1.150 331 G CA 0.650 45.724 45.100 -0.043 0.000 0.776 331 G HN 0.496 nan 8.290 nan 0.000 0.542 332 L N -0.792 120.373 121.223 -0.096 0.000 2.478 332 L HA 0.197 4.537 4.340 -0.000 0.000 0.223 332 L C 0.996 177.778 176.870 -0.146 0.000 1.140 332 L CA -0.139 54.612 54.840 -0.148 0.000 0.842 332 L CB -0.108 41.872 42.059 -0.131 0.000 0.953 332 L HN 0.136 nan 8.230 nan 0.000 0.452 333 R N -0.678 119.766 120.500 -0.094 0.000 3.127 333 R HA -0.137 4.203 4.340 -0.000 0.000 0.247 333 R C -2.250 174.018 176.300 -0.053 0.000 0.896 333 R CA -0.473 55.587 56.100 -0.066 0.000 0.624 333 R CB -1.745 28.517 30.300 -0.064 0.000 1.154 333 R HN 0.191 nan 8.270 nan 0.000 0.474 334 P HA -0.073 nan 4.420 nan 0.000 0.262 334 P C -0.292 177.007 177.300 -0.003 0.000 1.182 334 P CA 0.302 63.388 63.100 -0.024 0.000 0.761 334 P CB 0.605 32.292 31.700 -0.021 0.000 0.795 335 K N 3.959 124.368 120.400 0.015 0.000 2.227 335 K HA 0.181 4.501 4.320 -0.000 0.000 0.280 335 K C 0.118 176.737 176.600 0.032 0.000 1.041 335 K CA -0.410 55.895 56.287 0.029 0.000 0.905 335 K CB -0.097 32.434 32.500 0.050 0.000 1.068 335 K HN 0.401 nan 8.250 nan 0.000 0.470 336 N N 3.301 122.017 118.700 0.027 0.000 2.726 336 N HA -0.144 4.596 4.740 -0.000 0.000 0.253 336 N C -1.833 173.691 175.510 0.024 0.000 1.059 336 N CA 0.904 53.969 53.050 0.026 0.000 0.701 336 N CB -0.409 38.098 38.487 0.032 0.000 0.899 336 N HN 0.574 nan 8.380 nan 0.000 0.548 337 K N 0.039 120.450 120.400 0.019 0.000 2.316 337 K HA 0.612 4.932 4.320 -0.000 0.000 0.251 337 K C -0.283 176.327 176.600 0.018 0.000 0.934 337 K CA -0.826 55.473 56.287 0.019 0.000 0.802 337 K CB 2.185 34.694 32.500 0.017 0.000 1.171 337 K HN 0.015 nan 8.250 nan 0.000 0.426 338 V N 0.670 120.595 119.914 0.019 0.000 2.713 338 V HA 0.772 4.892 4.120 -0.000 0.000 0.307 338 V C 0.607 176.716 176.094 0.025 0.000 1.052 338 V CA -0.359 61.952 62.300 0.019 0.000 0.967 338 V CB 1.831 33.663 31.823 0.015 0.000 1.019 338 V HN 0.988 nan 8.190 nan 0.000 0.459 339 G N 1.688 110.505 108.800 0.028 0.000 2.721 339 G HA2 0.754 4.714 3.960 -0.000 0.000 0.296 339 G HA3 0.754 4.714 3.960 -0.000 0.000 0.296 339 G C -2.047 172.885 174.900 0.053 0.000 1.383 339 G CA -0.579 44.546 45.100 0.041 0.000 0.788 339 G HN 0.767 nan 8.290 nan 0.000 0.500 340 L N -0.965 120.306 121.223 0.080 0.000 2.643 340 L HA 0.781 5.121 4.340 -0.000 0.000 0.256 340 L C -0.700 176.261 176.870 0.152 0.000 0.931 340 L CA -0.303 54.602 54.840 0.109 0.000 0.895 340 L CB 1.850 43.981 42.059 0.120 0.000 1.430 340 L HN 1.303 nan 8.230 nan 0.000 0.419 341 A N 2.886 125.783 122.820 0.129 0.000 2.356 341 A HA 0.978 5.298 4.320 -0.000 0.000 0.323 341 A C -1.230 176.461 177.584 0.178 0.000 1.119 341 A CA -0.289 51.790 52.037 0.069 0.000 0.790 341 A CB 1.087 20.083 19.000 -0.006 0.000 1.273 341 A HN 1.062 nan 8.150 nan 0.000 0.452 342 F N -1.311 118.661 119.950 0.036 0.000 2.741 342 F HA 0.896 5.423 4.527 -0.000 0.000 0.313 342 F C -0.050 175.782 175.800 0.053 0.000 1.153 342 F CA -0.351 57.672 58.000 0.039 0.000 0.931 342 F CB 1.024 40.041 39.000 0.028 0.000 1.335 342 F HN 1.552 nan 8.300 nan 0.000 0.460 343 G N -0.170 108.796 108.800 0.277 0.000 2.339 343 G HA2 0.623 4.583 3.960 -0.000 0.000 0.302 343 G HA3 0.623 4.583 3.960 -0.000 0.000 0.302 343 G C -2.045 172.950 174.900 0.158 0.000 1.425 343 G CA -0.253 44.945 45.100 0.163 0.000 0.899 343 G HN 1.497 nan 8.290 nan 0.000 0.619 344 A N -0.625 122.260 122.820 0.109 0.000 2.326 344 A HA 1.113 5.433 4.320 -0.000 0.000 0.303 344 A C -0.510 177.084 177.584 0.016 0.000 1.164 344 A CA 0.026 52.072 52.037 0.015 0.000 0.929 344 A CB 1.228 20.240 19.000 0.020 0.000 1.363 344 A HN 2.361 nan 8.150 nan 0.000 0.498 345 Y N -4.848 115.367 120.300 -0.141 0.000 2.732 345 Y HA 0.570 5.120 4.550 -0.000 0.000 0.342 345 Y C 0.336 175.903 175.900 -0.555 0.000 1.203 345 Y CA -0.446 57.461 58.100 -0.322 0.000 1.092 345 Y CB 0.608 38.874 38.460 -0.323 0.000 1.345 345 Y HN 0.779 nan 8.280 nan 0.000 0.458 346 G N -0.420 107.951 108.800 -0.717 0.000 2.673 346 G HA2 0.253 4.213 3.960 -0.000 0.000 0.208 346 G HA3 0.253 4.213 3.960 -0.000 0.000 0.208 346 G C 0.164 174.577 174.900 -0.811 0.000 1.128 346 G CA 0.570 44.819 45.100 -1.418 0.000 0.805 346 G HN 0.999 nan 8.290 nan 0.000 0.526 347 W N -2.113 119.087 121.300 -0.167 0.000 5.384 347 W HA 0.386 5.046 4.660 -0.000 0.000 0.169 347 W C 1.885 178.378 176.519 -0.043 0.000 2.358 347 W CA 0.746 58.048 57.345 -0.072 0.000 2.043 347 W CB -0.202 29.222 29.460 -0.059 0.000 0.884 347 W HN -0.026 nan 8.180 nan 0.000 1.055 348 G N 0.707 109.505 108.800 -0.003 0.000 2.492 348 G HA2 0.397 4.357 3.960 -0.000 0.000 0.214 348 G HA3 0.397 4.357 3.960 -0.000 0.000 0.214 348 G C 0.991 175.663 174.900 -0.380 0.000 1.147 348 G CA 1.221 46.289 45.100 -0.052 0.000 0.809 348 G HN 1.089 nan 8.290 nan 0.000 0.533 349 G N -1.557 106.943 108.800 -0.500 0.000 2.725 349 G HA2 0.391 4.351 3.960 -0.000 0.000 0.220 349 G HA3 0.391 4.351 3.960 -0.000 0.000 0.220 349 G C 0.705 175.443 174.900 -0.270 0.000 1.357 349 G CA 0.491 45.294 45.100 -0.495 0.000 0.866 349 G HN 1.724 nan 8.290 nan 0.000 0.548 350 G N -3.193 105.487 108.800 -0.200 0.000 3.302 350 G HA2 0.392 4.352 3.960 -0.000 0.000 0.216 350 G HA3 0.392 4.352 3.960 -0.000 0.000 0.216 350 G C 1.526 176.372 174.900 -0.090 0.000 1.008 350 G CA 1.414 46.440 45.100 -0.123 0.000 0.852 350 G HN 2.293 nan 8.290 nan 0.000 0.485 351 A N 0.317 123.084 122.820 -0.088 0.000 2.014 351 A HA 0.212 4.532 4.320 -0.000 0.000 0.218 351 A C 2.043 179.588 177.584 -0.064 0.000 1.163 351 A CA 2.351 54.346 52.037 -0.069 0.000 0.652 351 A CB -0.234 18.727 19.000 -0.065 0.000 0.808 351 A HN 0.495 nan 8.150 nan 0.000 0.449 352 Q N 0.318 120.082 119.800 -0.061 0.000 2.119 352 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 352 Q C 1.866 177.841 176.000 -0.042 0.000 0.972 352 Q CA 2.068 57.845 55.803 -0.044 0.000 0.847 352 Q CB -0.226 28.494 28.738 -0.030 0.000 0.903 352 Q HN 0.664 nan 8.270 nan 0.000 0.433 353 K N -0.209 120.160 120.400 -0.051 0.000 2.002 353 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 353 K C 2.045 178.623 176.600 -0.037 0.000 1.048 353 K CA 1.639 57.901 56.287 -0.042 0.000 0.930 353 K CB -0.231 32.242 32.500 -0.045 0.000 0.714 353 K HN 0.251 nan 8.250 nan 0.000 0.438 354 I N 1.254 121.799 120.570 -0.042 0.000 2.208 354 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 354 I C 2.246 178.339 176.117 -0.040 0.000 1.097 354 I CA 1.264 62.541 61.300 -0.039 0.000 1.363 354 I CB -0.385 37.590 38.000 -0.042 0.000 1.051 354 I HN 0.144 nan 8.210 nan 0.000 0.413 355 L N 0.393 121.587 121.223 -0.047 0.000 2.017 355 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 355 L C 2.553 179.402 176.870 -0.034 0.000 1.073 355 L CA 1.641 56.451 54.840 -0.051 0.000 0.745 355 L CB -0.539 41.476 42.059 -0.072 0.000 0.894 355 L HN 0.229 nan 8.230 nan 0.000 0.432 356 E N -0.390 119.795 120.200 -0.025 0.000 2.106 356 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 356 E C 2.036 178.628 176.600 -0.014 0.000 0.984 356 E CA 1.147 57.539 56.400 -0.013 0.000 0.806 356 E CB -0.040 29.655 29.700 -0.008 0.000 0.750 356 E HN 0.425 nan 8.360 nan 0.000 0.458 357 E N 1.105 121.294 120.200 -0.018 0.000 2.023 357 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 357 E C 2.036 178.626 176.600 -0.017 0.000 1.003 357 E CA 1.105 57.495 56.400 -0.017 0.000 0.809 357 E CB 0.092 29.780 29.700 -0.020 0.000 0.755 357 E HN 0.062 nan 8.360 nan 0.000 0.449 358 R N 0.262 120.749 120.500 -0.022 0.000 2.120 358 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 358 R C 2.593 178.881 176.300 -0.020 0.000 1.123 358 R CA 0.748 56.834 56.100 -0.023 0.000 0.975 358 R CB -0.717 29.566 30.300 -0.029 0.000 0.866 358 R HN 0.375 nan 8.270 nan 0.000 0.446 359 L N 0.522 121.735 121.223 -0.018 0.000 2.093 359 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 359 L C 2.293 179.158 176.870 -0.007 0.000 1.085 359 L CA 1.330 56.163 54.840 -0.011 0.000 0.755 359 L CB -0.191 41.865 42.059 -0.005 0.000 0.904 359 L HN 0.091 nan 8.230 nan 0.000 0.435 360 K N -0.215 120.181 120.400 -0.006 0.000 2.103 360 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 360 K C 2.118 178.715 176.600 -0.005 0.000 1.052 360 K CA 1.136 57.420 56.287 -0.004 0.000 0.945 360 K CB -0.203 32.296 32.500 -0.003 0.000 0.722 360 K HN 0.239 nan 8.250 nan 0.000 0.443 361 A N 0.812 123.627 122.820 -0.009 0.000 2.076 361 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 361 A C 2.034 179.611 177.584 -0.011 0.000 1.160 361 A CA 1.812 53.844 52.037 -0.009 0.000 0.653 361 A CB -0.513 18.480 19.000 -0.012 0.000 0.801 361 A HN 0.314 nan 8.150 nan 0.000 0.455 362 A N -1.647 121.165 122.820 -0.013 0.000 2.307 362 A HA 0.352 4.672 4.320 -0.000 0.000 0.218 362 A C 0.787 178.364 177.584 -0.010 0.000 1.228 362 A CA 0.410 52.437 52.037 -0.016 0.000 0.857 362 A CB -0.065 18.922 19.000 -0.021 0.000 0.897 362 A HN 0.251 nan 8.150 nan 0.000 0.495 363 K N -0.973 119.424 120.400 -0.005 0.000 3.117 363 K HA -0.168 4.152 4.320 -0.000 0.000 0.269 363 K C -0.497 176.104 176.600 0.003 0.000 1.098 363 K CA 0.795 57.082 56.287 0.001 0.000 0.785 363 K CB -2.458 30.044 32.500 0.002 0.000 1.242 363 K HN 0.622 nan 8.250 nan 0.000 0.491 364 I N 1.216 121.787 120.570 0.002 0.000 2.321 364 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 364 I C 1.004 177.126 176.117 0.009 0.000 0.998 364 I CA -0.519 60.785 61.300 0.007 0.000 1.227 364 I CB 1.307 39.312 38.000 0.007 0.000 1.368 364 I HN 0.056 nan 8.210 nan 0.000 0.466 365 E N 7.692 127.899 120.200 0.012 0.000 2.220 365 E HA 0.157 4.507 4.350 -0.000 0.000 0.272 365 E C -0.706 175.902 176.600 0.015 0.000 1.099 365 E CA -0.535 55.872 56.400 0.012 0.000 0.907 365 E CB 0.626 30.333 29.700 0.012 0.000 1.022 365 E HN 0.502 nan 8.360 nan 0.000 0.428 366 L N 5.811 127.043 121.223 0.015 0.000 2.455 366 L HA -0.001 4.339 4.340 -0.000 0.000 0.272 366 L C 1.400 178.280 176.870 0.018 0.000 1.174 366 L CA -0.098 54.754 54.840 0.019 0.000 0.869 366 L CB 0.240 42.310 42.059 0.019 0.000 1.130 366 L HN 0.746 nan 8.230 nan 0.000 0.474 367 I N 3.080 123.662 120.570 0.020 0.000 3.444 367 I HA 0.062 4.232 4.170 -0.000 0.000 0.287 367 I C 0.728 176.854 176.117 0.015 0.000 1.302 367 I CA 0.573 61.881 61.300 0.014 0.000 1.368 367 I CB -0.006 38.001 38.000 0.011 0.000 1.048 367 I HN 0.681 nan 8.210 nan 0.000 0.487 368 A N 0.517 123.349 122.820 0.021 0.000 2.480 368 A HA 0.330 4.650 4.320 -0.000 0.000 0.302 368 A C -0.147 177.451 177.584 0.024 0.000 1.151 368 A CA -0.667 51.383 52.037 0.021 0.000 0.907 368 A CB -0.332 18.682 19.000 0.024 0.000 1.487 368 A HN 0.136 nan 8.150 nan 0.000 0.396 369 E N 2.733 122.944 120.200 0.017 0.000 2.760 369 E HA 0.267 4.617 4.350 -0.000 0.000 0.268 369 E C -2.109 174.502 176.600 0.017 0.000 0.935 369 E CA 0.932 57.340 56.400 0.014 0.000 0.960 369 E CB -0.216 29.489 29.700 0.009 0.000 0.931 369 E HN 0.470 nan 8.360 nan 0.000 0.483 370 P HA -0.125 nan 4.420 nan 0.000 0.031 370 P C -0.529 176.793 177.300 0.037 0.000 0.900 370 P CA 1.185 64.298 63.100 0.021 0.000 1.031 370 P CB -0.645 31.064 31.700 0.015 0.000 1.884 371 G N 3.088 111.919 108.800 0.051 0.000 2.588 371 G HA2 0.525 4.485 3.960 -0.000 0.000 0.281 371 G HA3 0.525 4.485 3.960 -0.000 0.000 0.281 371 G C -2.522 172.436 174.900 0.097 0.000 1.236 371 G CA -1.405 43.743 45.100 0.080 0.000 0.969 371 G HN 0.187 nan 8.290 nan 0.000 0.504 372 P HA 0.190 nan 4.420 nan 0.000 0.262 372 P C -0.248 177.146 177.300 0.155 0.000 1.199 372 P CA 0.490 63.659 63.100 0.116 0.000 0.763 372 P CB 0.945 32.702 31.700 0.093 0.000 0.790 373 T N 2.666 117.303 114.554 0.138 0.000 2.900 373 T HA 0.563 4.913 4.350 -0.000 0.000 0.295 373 T C -1.250 173.531 174.700 0.135 0.000 1.044 373 T CA -0.614 61.594 62.100 0.179 0.000 0.995 373 T CB 0.973 69.975 68.868 0.223 0.000 1.072 373 T HN 0.030 nan 8.240 nan 0.000 0.473 374 V N 3.853 123.795 119.914 0.048 0.000 2.876 374 V HA 0.566 4.686 4.120 -0.000 0.000 0.312 374 V C -0.629 175.189 176.094 -0.460 0.000 1.085 374 V CA -0.785 61.460 62.300 -0.092 0.000 0.945 374 V CB 2.219 34.028 31.823 -0.022 0.000 1.017 374 V HN 0.939 nan 8.190 nan 0.000 0.428 375 Q N 3.668 123.176 119.800 -0.486 0.000 2.303 375 Q HA 0.343 4.683 4.340 -0.000 0.000 0.257 375 Q C 0.034 175.890 176.000 -0.240 0.000 0.941 375 Q CA 0.136 55.460 55.803 -0.798 0.000 0.931 375 Q CB 0.625 29.001 28.738 -0.603 0.000 1.215 375 Q HN 0.770 nan 8.270 nan 0.000 0.437 376 W N 1.161 122.292 121.300 -0.281 0.000 1.673 376 W HA -0.412 4.248 4.660 -0.000 0.000 0.287 376 W C -0.211 176.263 176.519 -0.074 0.000 1.857 376 W CA 0.634 57.908 57.345 -0.119 0.000 2.204 376 W CB -1.301 28.116 29.460 -0.073 0.000 0.958 376 W HN 0.501 nan 8.180 nan 0.000 0.446 377 V N 1.761 121.809 119.914 0.224 0.000 2.914 377 V HA 0.575 4.695 4.120 -0.000 0.000 0.314 377 V C -2.086 174.050 176.094 0.071 0.000 1.084 377 V CA -2.035 60.335 62.300 0.117 0.000 0.963 377 V CB 1.948 33.819 31.823 0.081 0.000 1.025 377 V HN -0.128 nan 8.190 nan 0.000 0.432 378 P HA 0.464 nan 4.420 nan 0.000 0.277 378 P C -1.230 176.088 177.300 0.031 0.000 1.240 378 P CA -0.353 62.769 63.100 0.037 0.000 0.798 378 P CB 0.531 32.252 31.700 0.034 0.000 0.979 379 R N 0.358 120.873 120.500 0.026 0.000 2.893 379 R HA 0.579 4.919 4.340 -0.000 0.000 0.245 379 R C 1.703 178.011 176.300 0.013 0.000 1.192 379 R CA -0.871 55.241 56.100 0.020 0.000 1.077 379 R CB -0.393 29.920 30.300 0.022 0.000 1.253 379 R HN 0.423 nan 8.270 nan 0.000 0.505 380 G N 1.159 109.963 108.800 0.007 0.000 2.529 380 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 380 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 380 G C 1.213 176.114 174.900 0.001 0.000 1.177 380 G CA 1.208 46.307 45.100 -0.001 0.000 0.773 380 G HN 0.760 nan 8.290 nan 0.000 0.573 381 E N 1.458 121.663 120.200 0.008 0.000 2.150 381 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 381 E C 1.706 178.318 176.600 0.021 0.000 0.985 381 E CA 1.353 57.761 56.400 0.013 0.000 0.814 381 E CB -0.823 28.887 29.700 0.016 0.000 0.752 381 E HN 0.350 nan 8.360 nan 0.000 0.466 382 D N 1.260 121.672 120.400 0.021 0.000 2.092 382 D HA -0.109 4.531 4.640 -0.000 0.000 0.193 382 D C 2.264 178.577 176.300 0.022 0.000 0.994 382 D CA 1.162 55.176 54.000 0.024 0.000 0.828 382 D CB -0.233 40.582 40.800 0.025 0.000 0.963 382 D HN 0.228 nan 8.370 nan 0.000 0.450 383 L N 0.317 121.551 121.223 0.018 0.000 2.141 383 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 383 L C 2.496 179.390 176.870 0.040 0.000 1.094 383 L CA 0.644 55.495 54.840 0.019 0.000 0.763 383 L CB -0.246 41.821 42.059 0.014 0.000 0.908 383 L HN -0.017 nan 8.230 nan 0.000 0.437 384 Q N 0.587 120.406 119.800 0.032 0.000 2.046 384 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 384 Q C 2.266 178.328 176.000 0.103 0.000 0.975 384 Q CA 1.639 57.473 55.803 0.053 0.000 0.836 384 Q CB -0.050 28.699 28.738 0.019 0.000 0.896 384 Q HN 0.219 nan 8.270 nan 0.000 0.428 385 R N -1.172 119.364 120.500 0.059 0.000 2.083 385 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 385 R C 2.469 178.791 176.300 0.036 0.000 1.137 385 R CA 1.626 57.754 56.100 0.048 0.000 0.951 385 R CB -0.594 29.726 30.300 0.033 0.000 0.851 385 R HN 0.364 nan 8.270 nan 0.000 0.434 386 C N -0.673 118.640 119.300 0.022 0.000 2.413 386 C HA -0.155 4.305 4.460 -0.000 0.000 0.276 386 C C 2.408 177.385 174.990 -0.021 0.000 1.248 386 C CA 0.561 59.560 59.018 -0.031 0.000 1.742 386 C CB -0.982 26.710 27.740 -0.080 0.000 2.017 386 C HN 0.541 nan 8.230 nan 0.000 0.481 387 Y N 2.194 122.446 120.300 -0.079 0.000 2.128 387 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 387 Y C 2.450 178.314 175.900 -0.059 0.000 1.154 387 Y CA 1.936 59.991 58.100 -0.076 0.000 1.149 387 Y CB -0.350 38.076 38.460 -0.057 0.000 0.976 387 Y HN 0.308 nan 8.280 nan 0.000 0.505 388 E N 0.409 120.625 120.200 0.027 0.000 2.110 388 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 388 E C 2.385 178.915 176.600 -0.118 0.000 0.988 388 E CA 1.216 57.584 56.400 -0.055 0.000 0.804 388 E CB -0.609 29.120 29.700 0.048 0.000 0.745 388 E HN 0.552 nan 8.360 nan 0.000 0.458 389 L N 0.398 121.571 121.223 -0.084 0.000 2.042 389 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 389 L C 2.432 179.228 176.870 -0.123 0.000 1.076 389 L CA 1.488 56.281 54.840 -0.079 0.000 0.749 389 L CB -0.589 41.437 42.059 -0.055 0.000 0.893 389 L HN 0.205 nan 8.230 nan 0.000 0.432 390 G N -1.133 107.556 108.800 -0.186 0.000 2.432 390 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 390 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 390 G C 1.732 176.492 174.900 -0.233 0.000 1.135 390 G CA 0.423 45.398 45.100 -0.209 0.000 0.767 390 G HN 0.246 nan 8.290 nan 0.000 0.550 391 R N 0.251 120.562 120.500 -0.316 0.000 2.090 391 R HA 0.032 4.372 4.340 -0.000 0.000 0.228 391 R C 2.469 178.680 176.300 -0.148 0.000 1.110 391 R CA 1.430 57.366 56.100 -0.275 0.000 0.973 391 R CB -0.174 29.921 30.300 -0.341 0.000 0.869 391 R HN 0.364 nan 8.270 nan 0.000 0.440 392 K N 0.692 121.021 120.400 -0.118 0.000 2.002 392 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 392 K C 1.962 178.527 176.600 -0.058 0.000 1.048 392 K CA 1.572 57.818 56.287 -0.069 0.000 0.930 392 K CB -0.115 32.355 32.500 -0.050 0.000 0.714 392 K HN 0.132 nan 8.250 nan 0.000 0.438 393 I N 1.202 121.734 120.570 -0.063 0.000 2.264 393 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 393 I C 2.522 178.612 176.117 -0.045 0.000 1.111 393 I CA 1.195 62.469 61.300 -0.044 0.000 1.382 393 I CB -0.500 37.475 38.000 -0.042 0.000 1.060 393 I HN 0.289 nan 8.210 nan 0.000 0.418 394 A N 0.944 123.723 122.820 -0.067 0.000 1.902 394 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 394 A C 2.580 180.138 177.584 -0.043 0.000 1.181 394 A CA 1.915 53.916 52.037 -0.060 0.000 0.623 394 A CB -0.785 18.164 19.000 -0.085 0.000 0.818 394 A HN 0.439 nan 8.150 nan 0.000 0.443 395 A N -0.469 122.323 122.820 -0.046 0.000 1.933 395 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 395 A C 2.226 179.797 177.584 -0.021 0.000 1.175 395 A CA 1.816 53.834 52.037 -0.032 0.000 0.628 395 A CB -0.417 18.563 19.000 -0.032 0.000 0.814 395 A HN 0.550 nan 8.150 nan 0.000 0.444 396 R N -0.471 120.017 120.500 -0.020 0.000 2.073 396 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 396 R C 1.434 177.730 176.300 -0.007 0.000 1.120 396 R CA 1.329 57.423 56.100 -0.011 0.000 0.967 396 R CB -0.219 30.076 30.300 -0.009 0.000 0.862 396 R HN 0.392 nan 8.270 nan 0.000 0.436 397 I N 1.819 122.384 120.570 -0.009 0.000 3.241 397 I HA -0.072 4.098 4.170 -0.000 0.000 0.280 397 I C 2.061 178.176 176.117 -0.003 0.000 1.320 397 I CA 0.963 62.262 61.300 -0.003 0.000 1.413 397 I CB -1.813 36.184 38.000 -0.004 0.000 1.060 397 I HN 0.291 nan 8.210 nan 0.000 0.500 398 A N 0.937 123.752 122.820 -0.008 0.000 2.028 398 A HA -0.391 3.929 4.320 -0.000 0.000 0.296 398 A C 1.032 178.614 177.584 -0.004 0.000 3.464 398 A CA 2.643 54.676 52.037 -0.008 0.000 1.008 398 A CB -1.046 17.951 19.000 -0.006 0.000 0.658 398 A HN 0.638 nan 8.150 nan 0.000 0.482 399 D N 0.000 120.400 120.400 -0.000 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 40.802 40.800 0.003 0.000 0.688 399 D HN 0.000 nan 8.370 nan 0.000 0.683