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_A DATA FIRST_RESID 2 DATA SEQUENCE SQPVAITDGI YWVGAVDWNI RYFHGPAFST HRGTTYNAYL IVDDKTALVD DATA SEQUENCE TVYEPFKEEL IAKLKQIKDP VKLDYLVVNH TESDHAGAFP AIMELCPDAH DATA SEQUENCE VLCTQRAFDS LKAHYSHIDF NYTIVKTGTS VSLGKRSLTF IEAPMLHWPD DATA SEQUENCE SMFTYVPEEA LLLPNDAFGQ HIATSVRFDD QVDAGLIMDE AAKYYANILM DATA SEQUENCE PFSNLITKKL DEIQKINLAI KTIAPSHGII WRKDPGRIIE AYARWAEGQG DATA SEQUENCE KAKAVIAYDT MWLSTEKMAH ALMDGLVAGG CEVKLFKLSV SDRNDVIKEI DATA SEQUENCE LDARAVLVGS PTINNDILPV VSPLLDDLVG LRPKNKVGLA FGAYGWGGGA DATA SEQUENCE QKILEERLKA AKIELIAEPG PTVQWVPRGE DLQRCYELGR KIAARIAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.661 174.600 0.102 0.000 1.055 2 S CA 0.000 58.273 58.200 0.122 0.000 1.107 2 S CB 0.000 63.257 63.200 0.095 0.000 0.593 3 Q N 2.124 122.004 119.800 0.133 0.000 2.230 3 Q HA 0.504 4.844 4.340 -0.000 0.000 0.248 3 Q C -2.665 173.445 176.000 0.184 0.000 0.915 3 Q CA -1.877 53.996 55.803 0.116 0.000 0.900 3 Q CB 1.019 29.822 28.738 0.109 0.000 1.229 3 Q HN 0.261 nan 8.270 nan 0.000 0.439 4 P HA 0.144 nan 4.420 nan 0.000 0.274 4 P C -1.161 176.333 177.300 0.324 0.000 1.256 4 P CA -0.348 62.863 63.100 0.185 0.000 0.795 4 P CB 0.712 32.420 31.700 0.013 0.000 1.038 5 V N 0.439 120.651 119.914 0.496 0.000 2.577 5 V HA 0.582 4.702 4.120 -0.000 0.000 0.303 5 V C -0.053 176.350 176.094 0.516 0.000 1.042 5 V CA -1.006 61.554 62.300 0.433 0.000 0.872 5 V CB 1.509 33.520 31.823 0.313 0.000 0.998 5 V HN 0.647 nan 8.190 nan 0.000 0.423 6 A N 4.522 127.625 122.820 0.472 0.000 2.409 6 A HA 0.630 4.950 4.320 -0.000 0.000 0.262 6 A C 0.825 178.580 177.584 0.284 0.000 1.113 6 A CA -0.168 52.100 52.037 0.385 0.000 0.790 6 A CB 0.166 19.355 19.000 0.315 0.000 1.046 6 A HN 0.860 nan 8.150 nan 0.000 0.496 7 I N 0.851 121.545 120.570 0.207 0.000 2.703 7 I HA 0.062 4.232 4.170 -0.000 0.000 0.259 7 I C 1.132 177.243 176.117 -0.009 0.000 1.151 7 I CA 1.455 62.879 61.300 0.206 0.000 1.470 7 I CB 0.270 38.385 38.000 0.191 0.000 1.112 7 I HN 0.745 nan 8.210 nan 0.000 0.437 8 T N -0.098 114.410 114.554 -0.077 0.000 2.843 8 T HA 0.091 4.441 4.350 -0.000 0.000 0.337 8 T C -1.861 172.720 174.700 -0.198 0.000 1.754 8 T CA -0.984 61.047 62.100 -0.115 0.000 1.052 8 T CB 0.877 69.678 68.868 -0.111 0.000 1.588 8 T HN 0.293 nan 8.240 nan 0.000 0.493 9 D N 1.431 121.747 120.400 -0.140 0.000 2.586 9 D HA 0.371 5.011 4.640 -0.000 0.000 0.234 9 D C 1.580 177.742 176.300 -0.231 0.000 1.132 9 D CA 1.249 55.163 54.000 -0.143 0.000 0.860 9 D CB -0.251 40.521 40.800 -0.046 0.000 1.159 9 D HN 1.403 nan 8.370 nan 0.000 0.490 10 G N 2.155 110.750 108.800 -0.342 0.000 2.267 10 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 10 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 10 G C 0.290 174.941 174.900 -0.415 0.000 0.998 10 G CA 0.241 45.202 45.100 -0.232 0.000 0.620 10 G HN 0.639 nan 8.290 nan 0.000 0.529 11 I N 0.696 120.901 120.570 -0.609 0.000 2.362 11 I HA 0.587 4.757 4.170 -0.000 0.000 0.289 11 I C -0.529 175.290 176.117 -0.497 0.000 0.994 11 I CA -1.053 60.029 61.300 -0.364 0.000 1.158 11 I CB 1.229 39.134 38.000 -0.158 0.000 1.315 11 I HN 0.032 nan 8.210 nan 0.000 0.451 12 Y N 3.895 124.312 120.300 0.195 0.000 2.536 12 Y HA 0.325 4.875 4.550 0.000 0.000 0.347 12 Y C -0.545 175.544 175.900 0.315 0.000 1.000 12 Y CA -0.880 57.360 58.100 0.234 0.000 1.051 12 Y CB 1.679 40.227 38.460 0.147 0.000 1.259 12 Y HN 0.555 nan 8.280 nan 0.000 0.468 13 W N 3.833 125.316 121.300 0.306 0.000 2.338 13 W HA 0.538 5.198 4.660 -0.000 0.000 0.307 13 W C -0.524 176.012 176.519 0.030 0.000 1.167 13 W CA -0.947 56.454 57.345 0.094 0.000 1.208 13 W CB 1.172 30.654 29.460 0.037 0.000 1.228 13 W HN 0.323 nan 8.180 nan 0.000 0.499 14 V N 4.858 124.305 119.914 -0.778 0.000 2.925 14 V HA 0.515 4.635 4.120 -0.000 0.000 0.361 14 V C 0.679 176.156 176.094 -1.028 0.000 1.361 14 V CA 0.007 61.858 62.300 -0.748 0.000 1.184 14 V CB -0.605 31.036 31.823 -0.303 0.000 1.245 14 V HN 0.711 nan 8.190 nan 0.000 0.575 15 G N 0.441 108.130 108.800 -1.852 0.000 2.494 15 G HA2 0.740 4.700 3.960 -0.000 0.000 0.270 15 G HA3 0.740 4.700 3.960 -0.000 0.000 0.270 15 G C -0.223 174.281 174.900 -0.661 0.000 1.423 15 G CA -0.148 44.346 45.100 -1.010 0.000 1.055 15 G HN 1.139 nan 8.290 nan 0.000 0.536 16 A N -1.683 121.062 122.820 -0.125 0.000 2.435 16 A HA 0.651 4.971 4.320 -0.000 0.000 0.304 16 A C -0.961 176.632 177.584 0.015 0.000 1.064 16 A CA -0.453 51.611 52.037 0.045 0.000 0.727 16 A CB 2.003 21.069 19.000 0.110 0.000 1.284 16 A HN 0.839 nan 8.150 nan 0.000 0.415 17 V N 2.097 122.042 119.914 0.052 0.000 2.407 17 V HA 0.306 4.426 4.120 -0.000 0.000 0.278 17 V C -0.527 175.409 176.094 -0.263 0.000 1.037 17 V CA -0.285 61.892 62.300 -0.204 0.000 0.900 17 V CB 1.510 33.210 31.823 -0.205 0.000 0.983 17 V HN 0.873 nan 8.190 nan 0.000 0.459 18 D N 3.900 124.020 120.400 -0.467 0.000 2.493 18 D HA 0.212 4.852 4.640 -0.000 0.000 0.235 18 D C 0.471 176.708 176.300 -0.105 0.000 1.117 18 D CA -0.428 53.464 54.000 -0.180 0.000 0.930 18 D CB 0.506 41.145 40.800 -0.267 0.000 1.010 18 D HN 0.517 nan 8.370 nan 0.000 0.514 19 W N 1.922 123.266 121.300 0.073 0.000 2.388 19 W HA -0.053 4.607 4.660 0.000 0.000 0.294 19 W C 1.591 178.140 176.519 0.050 0.000 1.212 19 W CA 0.230 57.600 57.345 0.042 0.000 1.271 19 W CB -0.089 29.406 29.460 0.057 0.000 1.126 19 W HN 0.325 nan 8.180 nan 0.000 0.535 20 N N 0.048 118.942 118.700 0.322 0.000 2.299 20 N HA 0.051 4.791 4.740 -0.000 0.000 0.187 20 N C 0.294 175.901 175.510 0.161 0.000 1.099 20 N CA 0.069 53.252 53.050 0.222 0.000 0.867 20 N CB -0.226 38.390 38.487 0.215 0.000 0.974 20 N HN 0.063 nan 8.380 nan 0.000 0.477 21 I N 1.551 122.211 120.570 0.150 0.000 2.710 21 I HA -0.071 4.099 4.170 -0.000 0.000 0.286 21 I C 0.989 177.109 176.117 0.005 0.000 1.181 21 I CA 0.429 61.796 61.300 0.112 0.000 1.430 21 I CB 0.638 38.699 38.000 0.102 0.000 1.367 21 I HN -0.108 nan 8.210 nan 0.000 0.577 22 R N 5.459 125.944 120.500 -0.025 0.000 2.487 22 R HA 0.235 4.575 4.340 -0.000 0.000 0.272 22 R C -1.201 174.707 176.300 -0.655 0.000 0.928 22 R CA 0.042 55.983 56.100 -0.264 0.000 1.077 22 R CB 0.207 30.379 30.300 -0.213 0.000 1.265 22 R HN 0.602 nan 8.270 nan 0.000 0.537 23 Y N -0.678 119.666 120.300 0.075 0.000 2.396 23 Y HA 0.382 4.932 4.550 -0.000 0.000 0.332 23 Y C -0.686 175.274 175.900 0.100 0.000 1.034 23 Y CA -1.203 56.948 58.100 0.085 0.000 1.057 23 Y CB 1.681 40.183 38.460 0.070 0.000 1.220 23 Y HN -0.184 nan 8.280 nan 0.000 0.440 24 F N 1.984 121.927 119.950 -0.010 0.000 2.497 24 F HA 0.464 4.991 4.527 -0.000 0.000 0.331 24 F C 0.480 176.260 175.800 -0.033 0.000 1.060 24 F CA -0.512 57.358 58.000 -0.217 0.000 0.989 24 F CB 0.895 39.489 39.000 -0.677 0.000 1.245 24 F HN 0.747 nan 8.300 nan 0.000 0.486 25 H N 2.472 121.209 119.070 -0.555 0.000 2.604 25 H HA -0.183 4.373 4.556 -0.000 0.000 0.321 25 H C 0.872 176.151 175.328 -0.081 0.000 1.132 25 H CA 0.160 56.041 56.048 -0.278 0.000 1.129 25 H CB -1.263 28.475 29.762 -0.040 0.000 1.526 25 H HN 1.111 nan 8.280 nan 0.000 0.415 26 G N -0.067 108.742 108.800 0.015 0.000 2.602 26 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.310 26 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.310 26 G C -1.321 173.631 174.900 0.085 0.000 1.183 26 G CA 0.493 45.623 45.100 0.049 0.000 0.979 26 G HN 0.428 nan 8.290 nan 0.000 0.545 27 P HA 0.297 nan 4.420 nan 0.000 0.228 27 P C 2.168 179.525 177.300 0.095 0.000 1.166 27 P CA 2.331 65.422 63.100 -0.016 0.000 0.812 27 P CB -0.246 31.408 31.700 -0.077 0.000 0.857 28 A N -0.111 122.792 122.820 0.139 0.000 1.894 28 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 28 A C 0.917 178.639 177.584 0.231 0.000 1.237 28 A CA 1.529 53.676 52.037 0.183 0.000 0.660 28 A CB -1.605 17.547 19.000 0.253 0.000 0.835 28 A HN 0.288 nan 8.150 nan 0.000 0.461 29 F N 0.253 120.286 119.950 0.139 0.000 2.467 29 F HA 0.470 4.997 4.527 -0.000 0.000 0.336 29 F C 0.499 176.318 175.800 0.032 0.000 1.123 29 F CA -0.464 57.568 58.000 0.054 0.000 0.964 29 F CB 1.533 40.522 39.000 -0.019 0.000 1.136 29 F HN 0.145 nan 8.300 nan 0.000 0.447 30 S N 3.335 119.064 115.700 0.048 0.000 2.465 30 S HA 0.324 4.794 4.470 -0.000 0.000 0.279 30 S C -0.145 174.383 174.600 -0.121 0.000 1.201 30 S CA -0.326 57.797 58.200 -0.128 0.000 1.053 30 S CB 0.742 63.806 63.200 -0.226 0.000 0.953 30 S HN 0.737 nan 8.310 nan 0.000 0.488 31 T N 2.080 116.509 114.554 -0.208 0.000 3.262 31 T HA 0.325 4.675 4.350 -0.000 0.000 0.374 31 T C 0.756 175.353 174.700 -0.172 0.000 1.504 31 T CA -0.752 61.244 62.100 -0.174 0.000 1.158 31 T CB -0.095 68.597 68.868 -0.294 0.000 1.157 31 T HN 0.721 nan 8.240 nan 0.000 0.644 32 H N 3.005 122.023 119.070 -0.088 0.000 2.431 32 H HA -0.067 4.489 4.556 -0.000 0.000 0.297 32 H C 1.266 176.562 175.328 -0.054 0.000 1.115 32 H CA 1.320 57.320 56.048 -0.080 0.000 1.277 32 H CB 0.151 29.892 29.762 -0.035 0.000 1.372 32 H HN 0.603 nan 8.280 nan 0.000 0.516 33 R N 0.117 120.649 120.500 0.053 0.000 2.748 33 R HA 0.366 4.706 4.340 -0.000 0.000 0.395 33 R C 0.697 176.957 176.300 -0.067 0.000 1.128 33 R CA 0.297 56.409 56.100 0.019 0.000 1.042 33 R CB 1.060 31.373 30.300 0.021 0.000 1.392 33 R HN 0.313 nan 8.270 nan 0.000 0.582 34 G N 0.481 109.220 108.800 -0.101 0.000 2.645 34 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.239 34 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.239 34 G C -0.205 174.499 174.900 -0.327 0.000 1.331 34 G CA 0.072 45.062 45.100 -0.184 0.000 0.890 34 G HN 0.302 nan 8.290 nan 0.000 0.572 35 T N -2.137 112.152 114.554 -0.442 0.000 2.648 35 T HA 0.847 5.197 4.350 -0.000 0.000 0.304 35 T C -0.226 174.088 174.700 -0.643 0.000 1.312 35 T CA 1.284 63.066 62.100 -0.531 0.000 1.023 35 T CB 1.225 69.666 68.868 -0.711 0.000 1.612 35 T HN 2.414 nan 8.240 nan 0.000 0.487 36 T N -0.223 113.960 114.554 -0.619 0.000 2.864 36 T HA 0.743 5.093 4.350 -0.000 0.000 0.299 36 T C -2.040 172.302 174.700 -0.596 0.000 1.166 36 T CA -0.597 61.143 62.100 -0.600 0.000 1.007 36 T CB 1.393 70.077 68.868 -0.307 0.000 1.219 36 T HN 0.477 nan 8.240 nan 0.000 0.506 37 Y N 1.147 121.424 120.300 -0.038 0.000 2.376 37 Y HA 0.485 5.035 4.550 -0.000 0.000 0.326 37 Y C 0.130 176.017 175.900 -0.022 0.000 0.970 37 Y CA -1.315 56.776 58.100 -0.015 0.000 1.248 37 Y CB 1.010 39.440 38.460 -0.050 0.000 1.117 37 Y HN 0.562 nan 8.280 nan 0.000 0.476 38 N N 2.568 121.320 118.700 0.087 0.000 2.499 38 N HA 0.702 5.442 4.740 -0.000 0.000 0.281 38 N C -0.663 174.672 175.510 -0.291 0.000 1.098 38 N CA -0.280 52.753 53.050 -0.029 0.000 0.979 38 N CB 1.889 40.428 38.487 0.086 0.000 1.121 38 N HN 0.681 nan 8.380 nan 0.000 0.466 39 A N 1.995 124.412 122.820 -0.672 0.000 2.486 39 A HA 0.686 5.006 4.320 -0.000 0.000 0.300 39 A C -1.777 175.333 177.584 -0.790 0.000 1.048 39 A CA -0.642 51.087 52.037 -0.512 0.000 0.696 39 A CB 1.004 19.845 19.000 -0.265 0.000 1.278 39 A HN 0.562 nan 8.150 nan 0.000 0.405 40 Y N 0.448 120.765 120.300 0.028 0.000 2.446 40 Y HA 0.629 5.179 4.550 0.000 0.000 0.345 40 Y C -0.357 175.593 175.900 0.083 0.000 0.984 40 Y CA -0.814 57.326 58.100 0.067 0.000 1.058 40 Y CB 2.161 40.678 38.460 0.095 0.000 1.220 40 Y HN 0.597 nan 8.280 nan 0.000 0.455 41 L N 4.717 126.090 121.223 0.251 0.000 2.294 41 L HA 0.583 4.923 4.340 -0.000 0.000 0.283 41 L C -1.204 175.805 176.870 0.232 0.000 1.015 41 L CA -0.236 54.738 54.840 0.222 0.000 0.831 41 L CB 0.267 42.452 42.059 0.209 0.000 1.217 41 L HN 0.561 nan 8.230 nan 0.000 0.420 42 I N 5.970 126.642 120.570 0.171 0.000 2.301 42 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 42 I C -0.387 175.804 176.117 0.123 0.000 1.046 42 I CA -0.569 60.796 61.300 0.107 0.000 1.282 42 I CB 1.188 39.229 38.000 0.069 0.000 1.409 42 I HN 0.251 nan 8.210 nan 0.000 0.484 43 V N 6.160 126.148 119.914 0.123 0.000 2.481 43 V HA 0.471 4.591 4.120 -0.000 0.000 0.286 43 V C -0.022 176.124 176.094 0.086 0.000 1.042 43 V CA -0.109 62.272 62.300 0.135 0.000 0.928 43 V CB 1.516 33.461 31.823 0.203 0.000 0.986 43 V HN 0.739 nan 8.190 nan 0.000 0.462 44 D N 1.477 121.929 120.400 0.086 0.000 2.992 44 D HA 0.075 4.715 4.640 -0.000 0.000 0.349 44 D C 0.547 176.889 176.300 0.070 0.000 1.393 44 D CA -0.427 53.612 54.000 0.066 0.000 0.887 44 D CB 1.722 42.558 40.800 0.059 0.000 1.447 44 D HN 0.478 nan 8.370 nan 0.000 0.524 45 D N -0.030 120.406 120.400 0.061 0.000 2.149 45 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 45 D C -0.189 176.153 176.300 0.071 0.000 1.001 45 D CA 1.597 55.632 54.000 0.058 0.000 0.849 45 D CB 0.299 41.132 40.800 0.054 0.000 0.939 45 D HN 0.223 nan 8.370 nan 0.000 0.449 46 K N -0.540 119.920 120.400 0.100 0.000 2.316 46 K HA 0.398 4.718 4.320 -0.000 0.000 0.251 46 K C -0.361 176.328 176.600 0.150 0.000 0.934 46 K CA -0.760 55.600 56.287 0.122 0.000 0.802 46 K CB 2.127 34.738 32.500 0.184 0.000 1.171 46 K HN -0.069 nan 8.250 nan 0.000 0.426 47 T N -1.334 113.304 114.554 0.140 0.000 2.824 47 T HA 0.728 5.078 4.350 -0.000 0.000 0.280 47 T C -0.406 174.416 174.700 0.203 0.000 0.995 47 T CA -0.786 61.406 62.100 0.152 0.000 1.009 47 T CB 1.533 70.474 68.868 0.121 0.000 0.955 47 T HN 0.634 nan 8.240 nan 0.000 0.452 48 A N 2.975 125.924 122.820 0.214 0.000 2.386 48 A HA 0.779 5.099 4.320 -0.000 0.000 0.311 48 A C -1.003 176.702 177.584 0.202 0.000 1.068 48 A CA -0.971 51.218 52.037 0.254 0.000 0.743 48 A CB 1.504 20.666 19.000 0.270 0.000 1.258 48 A HN 1.024 nan 8.150 nan 0.000 0.429 49 L N 2.738 124.081 121.223 0.201 0.000 2.313 49 L HA 0.670 5.010 4.340 -0.000 0.000 0.283 49 L C -1.014 175.971 176.870 0.193 0.000 1.013 49 L CA -0.278 54.663 54.840 0.168 0.000 0.816 49 L CB 1.731 43.864 42.059 0.124 0.000 1.236 49 L HN 0.386 nan 8.230 nan 0.000 0.419 50 V N 5.705 125.744 119.914 0.207 0.000 2.348 50 V HA 0.421 4.541 4.120 -0.000 0.000 0.270 50 V C -0.485 175.726 176.094 0.195 0.000 1.037 50 V CA -0.471 61.970 62.300 0.235 0.000 0.872 50 V CB 0.381 32.378 31.823 0.291 0.000 1.002 50 V HN 0.956 nan 8.190 nan 0.000 0.464 51 D N 2.290 122.795 120.400 0.175 0.000 10.957 51 D HA -0.153 4.487 4.640 -0.000 0.000 0.361 51 D C 0.559 176.927 176.300 0.113 0.000 3.111 51 D CA 1.244 55.333 54.000 0.147 0.000 2.605 51 D CB 0.136 41.020 40.800 0.139 0.000 1.159 51 D HN 0.798 nan 8.370 nan 0.000 0.941 52 T N -2.862 111.764 114.554 0.120 0.000 2.292 52 T HA 0.722 5.072 4.350 -0.000 0.000 0.205 52 T C 0.374 175.117 174.700 0.071 0.000 0.863 52 T CA -0.064 62.083 62.100 0.078 0.000 1.243 52 T CB 0.841 69.759 68.868 0.084 0.000 3.036 52 T HN 0.448 nan 8.240 nan 0.000 0.446 53 V N -0.182 119.766 119.914 0.057 0.000 3.216 53 V HA 0.418 4.538 4.120 -0.000 0.000 0.302 53 V C -1.634 174.457 176.094 -0.005 0.000 1.286 53 V CA -1.292 61.032 62.300 0.040 0.000 1.048 53 V CB 2.125 33.974 31.823 0.042 0.000 1.081 53 V HN 0.808 nan 8.190 nan 0.000 0.442 54 Y N 2.252 122.327 120.300 -0.374 0.000 2.805 54 Y HA 0.011 4.561 4.550 -0.000 0.000 0.331 54 Y C 1.647 177.501 175.900 -0.076 0.000 1.241 54 Y CA 0.683 58.546 58.100 -0.394 0.000 1.546 54 Y CB 0.461 38.334 38.460 -0.979 0.000 1.248 54 Y HN 0.872 nan 8.280 nan 0.000 0.559 55 E N 6.272 126.288 120.200 -0.308 0.000 2.113 55 E HA -0.245 4.105 4.350 -0.000 0.000 0.210 55 E C -0.904 175.506 176.600 -0.316 0.000 1.040 55 E CA 2.467 58.698 56.400 -0.281 0.000 0.847 55 E CB -1.125 28.430 29.700 -0.240 0.000 0.755 55 E HN 0.654 nan 8.360 nan 0.000 0.459 56 P HA -0.103 nan 4.420 nan 0.000 0.226 56 P C 0.358 177.368 177.300 -0.484 0.000 1.146 56 P CA 1.059 63.883 63.100 -0.460 0.000 0.773 56 P CB -0.255 31.125 31.700 -0.533 0.000 0.772 57 F N -0.950 118.918 119.950 -0.137 0.000 2.698 57 F HA 0.199 4.726 4.527 0.000 0.000 0.304 57 F C 1.845 177.619 175.800 -0.044 0.000 1.108 57 F CA -0.457 57.531 58.000 -0.020 0.000 1.263 57 F CB -0.057 38.994 39.000 0.085 0.000 1.013 57 F HN -0.138 nan 8.300 nan 0.000 0.532 58 K N 0.102 120.516 120.400 0.024 0.000 2.103 58 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 58 K C 1.065 177.660 176.600 -0.009 0.000 1.048 58 K CA 2.043 58.328 56.287 -0.003 0.000 0.930 58 K CB -0.311 32.161 32.500 -0.046 0.000 0.716 58 K HN 0.154 nan 8.250 nan 0.000 0.444 59 E N 1.281 121.468 120.200 -0.022 0.000 2.110 59 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 59 E C 1.998 178.601 176.600 0.004 0.000 0.988 59 E CA 1.152 57.540 56.400 -0.020 0.000 0.804 59 E CB -0.104 29.575 29.700 -0.035 0.000 0.745 59 E HN 0.348 nan 8.360 nan 0.000 0.458 60 E N 0.148 120.375 120.200 0.045 0.000 2.106 60 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 60 E C 1.957 178.554 176.600 -0.004 0.000 0.984 60 E CA 0.380 56.816 56.400 0.060 0.000 0.806 60 E CB -0.186 29.613 29.700 0.165 0.000 0.750 60 E HN 0.180 nan 8.360 nan 0.000 0.458 61 L N 1.238 122.454 121.223 -0.011 0.000 1.961 61 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 61 L C 2.250 179.081 176.870 -0.066 0.000 1.072 61 L CA 1.571 56.369 54.840 -0.070 0.000 0.749 61 L CB -0.937 41.093 42.059 -0.048 0.000 0.889 61 L HN 0.053 nan 8.230 nan 0.000 0.432 62 I N -0.163 120.382 120.570 -0.042 0.000 2.151 62 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 62 I C 2.607 178.701 176.117 -0.039 0.000 1.080 62 I CA 1.428 62.704 61.300 -0.040 0.000 1.339 62 I CB -0.735 37.243 38.000 -0.036 0.000 1.039 62 I HN 0.399 nan 8.210 nan 0.000 0.409 63 A N 0.574 123.375 122.820 -0.030 0.000 1.940 63 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 63 A C 2.342 179.904 177.584 -0.037 0.000 1.176 63 A CA 1.780 53.802 52.037 -0.024 0.000 0.631 63 A CB -0.459 18.536 19.000 -0.008 0.000 0.814 63 A HN 0.361 nan 8.150 nan 0.000 0.446 64 K N -0.681 119.685 120.400 -0.057 0.000 2.062 64 K HA 0.042 4.362 4.320 -0.000 0.000 0.205 64 K C 1.892 178.440 176.600 -0.087 0.000 1.051 64 K CA 1.097 57.336 56.287 -0.080 0.000 0.941 64 K CB -0.335 32.080 32.500 -0.141 0.000 0.719 64 K HN 0.459 nan 8.250 nan 0.000 0.440 65 L N 1.327 122.504 121.223 -0.076 0.000 2.012 65 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 65 L C 2.227 179.064 176.870 -0.056 0.000 1.073 65 L CA 1.508 56.312 54.840 -0.060 0.000 0.748 65 L CB -0.340 41.695 42.059 -0.040 0.000 0.891 65 L HN 0.090 nan 8.230 nan 0.000 0.431 66 K N -0.395 119.977 120.400 -0.047 0.000 2.280 66 K HA -0.213 4.107 4.320 -0.000 0.000 0.202 66 K C 2.036 178.607 176.600 -0.047 0.000 1.047 66 K CA 1.057 57.321 56.287 -0.039 0.000 0.942 66 K CB -0.095 32.387 32.500 -0.030 0.000 0.739 66 K HN 0.394 nan 8.250 nan 0.000 0.457 67 Q N 0.016 119.779 119.800 -0.062 0.000 2.435 67 Q HA 0.014 4.354 4.340 -0.000 0.000 0.207 67 Q C 1.599 177.532 176.000 -0.112 0.000 0.956 67 Q CA 0.301 56.062 55.803 -0.070 0.000 0.917 67 Q CB 0.389 29.090 28.738 -0.062 0.000 0.997 67 Q HN 0.219 nan 8.270 nan 0.000 0.497 68 I N 0.172 120.659 120.570 -0.139 0.000 2.494 68 I HA -0.014 4.156 4.170 -0.000 0.000 0.250 68 I C 0.471 176.533 176.117 -0.091 0.000 1.112 68 I CA 0.988 62.170 61.300 -0.197 0.000 1.438 68 I CB 0.038 37.900 38.000 -0.230 0.000 1.111 68 I HN -0.026 nan 8.210 nan 0.000 0.431 69 K N 1.313 121.682 120.400 -0.053 0.000 2.606 69 K HA 0.199 4.519 4.320 -0.000 0.000 0.259 69 K C -1.704 174.885 176.600 -0.018 0.000 1.001 69 K CA -0.347 55.927 56.287 -0.022 0.000 0.881 69 K CB 1.278 33.778 32.500 0.001 0.000 1.288 69 K HN -0.136 nan 8.250 nan 0.000 0.452 70 D N 4.894 125.284 120.400 -0.016 0.000 2.392 70 D HA 0.690 5.330 4.640 -0.000 0.000 0.228 70 D C -2.473 173.822 176.300 -0.009 0.000 1.074 70 D CA -0.767 53.225 54.000 -0.014 0.000 0.838 70 D CB 0.937 41.727 40.800 -0.016 0.000 1.067 70 D HN 0.550 nan 8.370 nan 0.000 0.511 71 P HA -0.028 nan 4.420 nan 0.000 0.428 71 P C -1.487 175.809 177.300 -0.006 0.000 1.667 71 P CA -0.495 62.600 63.100 -0.007 0.000 1.327 71 P CB 0.219 31.916 31.700 -0.004 0.000 3.197 72 V N 4.870 124.778 119.914 -0.009 0.000 2.475 72 V HA -0.058 4.062 4.120 -0.000 0.000 0.292 72 V C 1.872 177.967 176.094 0.002 0.000 1.003 72 V CA 0.760 63.057 62.300 -0.005 0.000 1.120 72 V CB 0.722 32.538 31.823 -0.012 0.000 0.937 72 V HN 0.524 nan 8.190 nan 0.000 0.476 73 K N 3.693 124.101 120.400 0.013 0.000 1.992 73 K HA 0.096 4.416 4.320 -0.000 0.000 0.210 73 K C 0.432 177.045 176.600 0.021 0.000 1.036 73 K CA 0.432 56.730 56.287 0.017 0.000 0.946 73 K CB -0.283 32.233 32.500 0.028 0.000 0.742 73 K HN 0.448 nan 8.250 nan 0.000 0.442 74 L N 2.473 123.721 121.223 0.041 0.000 3.271 74 L HA -0.202 4.138 4.340 -0.000 0.000 0.625 74 L C 0.442 177.330 176.870 0.031 0.000 1.016 74 L CA 0.544 55.416 54.840 0.053 0.000 1.256 74 L CB -0.704 41.380 42.059 0.042 0.000 1.457 74 L HN 0.407 nan 8.230 nan 0.000 0.754 75 D N 1.360 121.774 120.400 0.023 0.000 2.262 75 D HA 0.038 4.678 4.640 -0.000 0.000 0.212 75 D C 0.118 176.286 176.300 -0.220 0.000 0.964 75 D CA 1.115 55.038 54.000 -0.129 0.000 0.875 75 D CB 0.293 40.981 40.800 -0.186 0.000 0.996 75 D HN 0.425 nan 8.370 nan 0.000 0.497 76 Y N 0.083 120.468 120.300 0.141 0.000 2.485 76 Y HA 0.467 5.017 4.550 0.000 0.000 0.345 76 Y C -0.235 175.766 175.900 0.168 0.000 0.998 76 Y CA -0.795 57.408 58.100 0.173 0.000 1.059 76 Y CB 2.450 41.002 38.460 0.153 0.000 1.234 76 Y HN -0.240 nan 8.280 nan 0.000 0.461 77 L N 4.118 125.565 121.223 0.374 0.000 2.377 77 L HA 0.573 4.913 4.340 -0.000 0.000 0.270 77 L C -1.532 175.505 176.870 0.278 0.000 0.991 77 L CA -0.828 54.178 54.840 0.278 0.000 0.851 77 L CB 0.731 42.931 42.059 0.236 0.000 1.218 77 L HN 0.459 nan 8.230 nan 0.000 0.420 78 V N 5.381 125.449 119.914 0.257 0.000 2.530 78 V HA 0.211 4.331 4.120 -0.000 0.000 0.282 78 V C 0.216 176.421 176.094 0.185 0.000 1.048 78 V CA -0.330 62.109 62.300 0.232 0.000 0.997 78 V CB 1.633 33.645 31.823 0.315 0.000 0.987 78 V HN 0.484 nan 8.190 nan 0.000 0.477 79 V N 5.176 125.168 119.914 0.130 0.000 2.276 79 V HA 0.229 4.349 4.120 -0.000 0.000 0.268 79 V C 0.914 177.080 176.094 0.120 0.000 1.032 79 V CA -0.365 61.988 62.300 0.087 0.000 0.810 79 V CB 0.413 32.213 31.823 -0.038 0.000 1.060 79 V HN 0.914 nan 8.190 nan 0.000 0.446 80 N N 1.813 120.622 118.700 0.181 0.000 2.244 80 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 80 N C 0.366 176.044 175.510 0.280 0.000 1.016 80 N CA 0.863 54.050 53.050 0.229 0.000 0.866 80 N CB 0.134 38.770 38.487 0.247 0.000 0.980 80 N HN 0.715 nan 8.380 nan 0.000 0.430 81 H N -1.909 117.228 119.070 0.112 0.000 3.038 81 H HA 0.185 4.741 4.556 -0.000 0.000 0.362 81 H C -0.337 175.072 175.328 0.135 0.000 1.167 81 H CA -0.879 55.254 56.048 0.141 0.000 1.197 81 H CB 1.225 31.057 29.762 0.116 0.000 1.840 81 H HN -0.065 nan 8.280 nan 0.000 0.540 82 T N 0.333 114.772 114.554 -0.192 0.000 3.145 82 T HA 0.194 4.544 4.350 -0.000 0.000 0.255 82 T C 0.715 175.267 174.700 -0.246 0.000 1.039 82 T CA -0.340 61.666 62.100 -0.157 0.000 0.928 82 T CB -0.006 68.818 68.868 -0.074 0.000 1.029 82 T HN 0.570 nan 8.240 nan 0.000 0.554 83 E N 1.240 121.058 120.200 -0.638 0.000 2.435 83 E HA 0.118 4.468 4.350 -0.000 0.000 0.256 83 E C 0.704 177.174 176.600 -0.217 0.000 1.245 83 E CA 0.018 56.073 56.400 -0.576 0.000 0.989 83 E CB 0.498 29.732 29.700 -0.777 0.000 0.983 83 E HN 0.297 nan 8.360 nan 0.000 0.480 84 S N 0.764 116.383 115.700 -0.133 0.000 2.470 84 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 84 S C 0.961 175.567 174.600 0.011 0.000 1.006 84 S CA 0.769 58.962 58.200 -0.011 0.000 0.934 84 S CB -0.089 63.153 63.200 0.071 0.000 0.778 84 S HN 0.635 nan 8.310 nan 0.000 0.517 85 D N 0.749 121.060 120.400 -0.150 0.000 2.371 85 D HA -0.130 4.510 4.640 -0.000 0.000 0.221 85 D C 0.932 176.974 176.300 -0.430 0.000 0.986 85 D CA 0.896 54.722 54.000 -0.290 0.000 0.899 85 D CB -0.234 40.507 40.800 -0.099 0.000 0.902 85 D HN 0.471 nan 8.370 nan 0.000 0.530 86 H N -0.225 118.906 119.070 0.103 0.000 3.091 86 H HA 0.423 4.979 4.556 0.000 0.000 0.249 86 H C 1.280 176.638 175.328 0.050 0.000 0.985 86 H CA 0.607 56.706 56.048 0.085 0.000 1.177 86 H CB 0.742 30.578 29.762 0.124 0.000 1.456 86 H HN 0.252 nan 8.280 nan 0.000 0.467 87 A N 0.760 123.641 122.820 0.101 0.000 2.431 87 A HA 0.335 4.655 4.320 -0.000 0.000 0.239 87 A C 2.255 179.902 177.584 0.105 0.000 1.230 87 A CA 0.579 52.653 52.037 0.061 0.000 0.928 87 A CB -0.261 18.727 19.000 -0.021 0.000 1.006 87 A HN 0.313 nan 8.150 nan 0.000 0.520 88 G N -0.050 108.812 108.800 0.104 0.000 2.448 88 G HA2 0.090 4.050 3.960 -0.000 0.000 0.219 88 G HA3 0.090 4.050 3.960 -0.000 0.000 0.219 88 G C 1.175 176.091 174.900 0.027 0.000 1.127 88 G CA 1.037 46.201 45.100 0.106 0.000 0.766 88 G HN 0.785 nan 8.290 nan 0.000 0.552 89 A N -0.420 122.410 122.820 0.016 0.000 2.415 89 A HA 0.506 4.826 4.320 -0.000 0.000 0.248 89 A C 1.457 179.024 177.584 -0.027 0.000 1.299 89 A CA -0.393 51.632 52.037 -0.020 0.000 0.899 89 A CB -0.292 18.701 19.000 -0.012 0.000 0.997 89 A HN 0.245 nan 8.150 nan 0.000 0.506 90 F N 1.957 121.759 119.950 -0.246 0.000 2.069 90 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 90 F C -0.797 174.797 175.800 -0.343 0.000 1.113 90 F CA 1.795 59.594 58.000 -0.335 0.000 1.214 90 F CB -1.023 37.659 39.000 -0.529 0.000 0.978 90 F HN 0.184 nan 8.300 nan 0.000 0.474 91 P HA -0.206 nan 4.420 nan 0.000 0.215 91 P C 1.573 178.717 177.300 -0.260 0.000 1.157 91 P CA 2.651 65.543 63.100 -0.346 0.000 0.874 91 P CB -0.358 31.220 31.700 -0.202 0.000 0.790 92 A N -0.927 121.784 122.820 -0.182 0.000 1.930 92 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 92 A C 2.101 179.599 177.584 -0.143 0.000 1.175 92 A CA 1.359 53.316 52.037 -0.133 0.000 0.627 92 A CB -1.386 17.558 19.000 -0.093 0.000 0.815 92 A HN 0.044 nan 8.150 nan 0.000 0.443 93 I N -1.354 119.112 120.570 -0.173 0.000 2.233 93 I HA -0.135 4.035 4.170 -0.000 0.000 0.243 93 I C 2.403 178.397 176.117 -0.206 0.000 1.093 93 I CA 1.357 62.566 61.300 -0.152 0.000 1.380 93 I CB -1.046 36.888 38.000 -0.111 0.000 1.067 93 I HN 0.263 nan 8.210 nan 0.000 0.413 94 M N 0.705 120.084 119.600 -0.369 0.000 2.213 94 M HA -0.210 4.270 4.480 -0.000 0.000 0.263 94 M C 2.081 178.256 176.300 -0.208 0.000 1.062 94 M CA 1.533 56.604 55.300 -0.383 0.000 1.105 94 M CB -0.741 31.441 32.600 -0.696 0.000 1.385 94 M HN 0.340 nan 8.290 nan 0.000 0.417 95 E N -1.123 118.970 120.200 -0.178 0.000 2.371 95 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 95 E C 1.753 178.305 176.600 -0.080 0.000 1.012 95 E CA 0.401 56.736 56.400 -0.107 0.000 0.860 95 E CB -0.043 29.600 29.700 -0.094 0.000 0.811 95 E HN 0.464 nan 8.360 nan 0.000 0.502 96 L N 0.393 121.564 121.223 -0.087 0.000 2.375 96 L HA 0.173 4.513 4.340 -0.000 0.000 0.215 96 L C -0.188 176.652 176.870 -0.050 0.000 1.108 96 L CA 0.762 55.566 54.840 -0.061 0.000 0.830 96 L CB 0.322 42.345 42.059 -0.060 0.000 0.959 96 L HN 0.256 nan 8.230 nan 0.000 0.457 97 C N 0.643 119.907 119.300 -0.059 0.000 3.452 97 C HA 0.289 4.749 4.460 -0.000 0.000 0.251 97 C C -1.373 173.591 174.990 -0.044 0.000 1.160 97 C CA -0.731 58.263 59.018 -0.040 0.000 1.328 97 C CB 0.503 28.226 27.740 -0.028 0.000 1.819 97 C HN 0.163 nan 8.230 nan 0.000 0.543 98 P HA -0.120 nan 4.420 nan 0.000 0.225 98 P C 1.134 178.433 177.300 -0.001 0.000 1.148 98 P CA 1.552 64.637 63.100 -0.025 0.000 0.779 98 P CB 0.148 31.837 31.700 -0.017 0.000 0.780 99 D N -0.934 119.463 120.400 -0.006 0.000 2.349 99 D HA 0.051 4.691 4.640 -0.000 0.000 0.215 99 D C 0.669 176.974 176.300 0.007 0.000 1.016 99 D CA -0.063 53.935 54.000 -0.004 0.000 0.870 99 D CB -0.941 39.851 40.800 -0.013 0.000 0.917 99 D HN 0.006 nan 8.370 nan 0.000 0.524 100 A N 0.675 123.508 122.820 0.022 0.000 2.565 100 A HA -0.023 4.297 4.320 -0.000 0.000 0.237 100 A C -0.356 177.316 177.584 0.147 0.000 1.053 100 A CA 0.149 52.223 52.037 0.061 0.000 0.755 100 A CB -0.576 18.456 19.000 0.055 0.000 0.980 100 A HN 0.449 nan 8.150 nan 0.000 0.506 101 H N 1.778 120.888 119.070 0.067 0.000 2.705 101 H HA 0.417 4.973 4.556 -0.000 0.000 0.291 101 H C -0.369 175.171 175.328 0.353 0.000 1.085 101 H CA -0.451 55.706 56.048 0.181 0.000 1.357 101 H CB 0.714 30.485 29.762 0.016 0.000 1.419 101 H HN 0.430 nan 8.280 nan 0.000 0.462 102 V N 7.389 127.668 119.914 0.609 0.000 2.555 102 V HA 0.051 4.171 4.120 -0.000 0.000 0.286 102 V C 0.071 176.477 176.094 0.520 0.000 1.044 102 V CA -0.140 62.487 62.300 0.546 0.000 1.026 102 V CB 0.709 32.879 31.823 0.578 0.000 0.981 102 V HN 0.629 nan 8.190 nan 0.000 0.480 103 L N 6.698 128.111 121.223 0.317 0.000 2.316 103 L HA 0.711 5.051 4.340 -0.000 0.000 0.280 103 L C -0.183 176.678 176.870 -0.015 0.000 1.006 103 L CA -0.253 54.646 54.840 0.098 0.000 0.836 103 L CB 1.279 43.289 42.059 -0.081 0.000 1.221 103 L HN 0.926 nan 8.230 nan 0.000 0.418 104 C N -0.181 119.127 119.300 0.013 0.000 3.314 104 C HA 0.796 5.256 4.460 -0.000 0.000 0.344 104 C C 0.573 175.574 174.990 0.018 0.000 1.461 104 C CA -0.493 58.529 59.018 0.006 0.000 1.249 104 C CB 1.514 29.311 27.740 0.096 0.000 1.632 104 C HN 0.819 nan 8.230 nan 0.000 0.452 105 T N -0.967 113.611 114.554 0.040 0.000 2.788 105 T HA 0.346 4.696 4.350 -0.000 0.000 0.280 105 T C 0.799 175.557 174.700 0.097 0.000 0.984 105 T CA 0.826 62.955 62.100 0.048 0.000 0.972 105 T CB 0.825 69.722 68.868 0.049 0.000 1.039 105 T HN 1.033 nan 8.240 nan 0.000 0.530 106 Q N 0.287 120.130 119.800 0.073 0.000 2.020 106 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 106 Q C 2.389 178.467 176.000 0.131 0.000 0.982 106 Q CA 1.656 57.515 55.803 0.093 0.000 0.838 106 Q CB -0.325 28.439 28.738 0.043 0.000 0.899 106 Q HN 0.599 nan 8.270 nan 0.000 0.423 107 R N 0.030 120.573 120.500 0.072 0.000 2.127 107 R HA -0.061 4.279 4.340 -0.000 0.000 0.238 107 R C 2.072 178.403 176.300 0.052 0.000 1.134 107 R CA 1.180 57.305 56.100 0.042 0.000 0.975 107 R CB -0.957 29.345 30.300 0.003 0.000 0.865 107 R HN 0.426 nan 8.270 nan 0.000 0.447 108 A N 0.545 123.414 122.820 0.082 0.000 1.877 108 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 108 A C 2.053 179.668 177.584 0.051 0.000 1.186 108 A CA 1.146 53.224 52.037 0.068 0.000 0.620 108 A CB -0.754 18.295 19.000 0.081 0.000 0.822 108 A HN 0.319 nan 8.150 nan 0.000 0.443 109 F N 1.510 121.450 119.950 -0.015 0.000 2.126 109 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 109 F C 1.805 177.598 175.800 -0.011 0.000 1.096 109 F CA 2.215 60.200 58.000 -0.025 0.000 1.255 109 F CB -0.127 38.809 39.000 -0.106 0.000 0.997 109 F HN 0.277 nan 8.300 nan 0.000 0.479 110 D N -0.604 119.824 120.400 0.048 0.000 2.097 110 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 110 D C 2.482 178.725 176.300 -0.096 0.000 0.984 110 D CA 1.559 55.542 54.000 -0.030 0.000 0.826 110 D CB -0.774 40.043 40.800 0.029 0.000 0.973 110 D HN 0.362 nan 8.370 nan 0.000 0.460 111 S N 0.182 115.853 115.700 -0.049 0.000 2.356 111 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 111 S C 1.955 176.589 174.600 0.056 0.000 1.032 111 S CA 0.497 58.712 58.200 0.024 0.000 1.005 111 S CB -0.242 62.976 63.200 0.030 0.000 0.867 111 S HN 0.014 nan 8.310 nan 0.000 0.449 112 L N 2.003 123.187 121.223 -0.066 0.000 2.012 112 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 112 L C 2.381 179.261 176.870 0.016 0.000 1.073 112 L CA 1.836 56.639 54.840 -0.062 0.000 0.748 112 L CB -0.920 40.998 42.059 -0.235 0.000 0.891 112 L HN 0.252 nan 8.230 nan 0.000 0.431 113 K N -0.786 119.527 120.400 -0.146 0.000 2.211 113 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 113 K C 2.006 178.562 176.600 -0.073 0.000 1.050 113 K CA 1.138 57.361 56.287 -0.106 0.000 0.945 113 K CB -0.590 31.761 32.500 -0.248 0.000 0.732 113 K HN 0.350 nan 8.250 nan 0.000 0.451 114 A N 0.737 123.486 122.820 -0.117 0.000 1.874 114 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 114 A C 1.706 179.107 177.584 -0.305 0.000 1.189 114 A CA 1.030 52.948 52.037 -0.199 0.000 0.615 114 A CB -0.668 18.178 19.000 -0.257 0.000 0.830 114 A HN 0.324 nan 8.150 nan 0.000 0.443 115 H N -2.771 116.087 119.070 -0.353 0.000 2.524 115 H HA 0.034 4.590 4.556 -0.000 0.000 0.282 115 H C 0.982 175.750 175.328 -0.933 0.000 1.016 115 H CA 1.798 57.446 56.048 -0.667 0.000 1.270 115 H CB 0.010 29.199 29.762 -0.955 0.000 1.394 115 H HN 0.658 nan 8.280 nan 0.000 0.568 116 Y N -1.331 119.053 120.300 0.140 0.000 2.784 116 Y HA 0.082 4.632 4.550 -0.000 0.000 0.267 116 Y C 1.608 177.602 175.900 0.156 0.000 1.117 116 Y CA 0.421 58.617 58.100 0.160 0.000 1.231 116 Y CB -0.116 38.483 38.460 0.230 0.000 1.441 116 Y HN 0.166 nan 8.280 nan 0.000 0.469 117 S N 0.646 116.495 115.700 0.248 0.000 3.055 117 S HA -0.455 4.015 4.470 -0.000 0.000 0.628 117 S C 0.709 175.451 174.600 0.237 0.000 3.040 117 S CA 1.034 59.332 58.200 0.163 0.000 3.787 117 S CB -1.474 61.785 63.200 0.098 0.000 0.299 117 S HN 0.660 nan 8.310 nan 0.000 1.470 118 H N -0.021 119.108 119.070 0.099 0.000 3.029 118 H HA -0.196 4.360 4.556 -0.000 0.000 0.313 118 H C 0.245 175.639 175.328 0.109 0.000 0.989 118 H CA 1.787 57.890 56.048 0.091 0.000 1.208 118 H CB -1.163 28.646 29.762 0.079 0.000 1.367 118 H HN 0.534 nan 8.280 nan 0.000 0.341 119 I N 1.487 122.192 120.570 0.225 0.000 2.497 119 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 119 I C -0.434 175.856 176.117 0.287 0.000 1.060 119 I CA -0.428 61.008 61.300 0.227 0.000 1.071 119 I CB 1.921 40.069 38.000 0.247 0.000 1.216 119 I HN -0.098 nan 8.210 nan 0.000 0.442 120 D N 6.639 127.153 120.400 0.191 0.000 2.217 120 D HA 0.713 5.353 4.640 -0.000 0.000 0.248 120 D C -0.983 175.455 176.300 0.229 0.000 1.008 120 D CA 0.174 54.247 54.000 0.122 0.000 0.914 120 D CB 1.617 42.436 40.800 0.031 0.000 1.182 120 D HN 0.321 nan 8.370 nan 0.000 0.451 121 F N -1.120 118.924 119.950 0.156 0.000 2.678 121 F HA 0.367 4.894 4.527 -0.000 0.000 0.308 121 F C -0.919 175.031 175.800 0.249 0.000 1.118 121 F CA -1.295 56.800 58.000 0.157 0.000 0.959 121 F CB 0.900 40.002 39.000 0.170 0.000 1.305 121 F HN 0.182 nan 8.300 nan 0.000 0.443 122 N N 1.403 120.222 118.700 0.197 0.000 2.530 122 N HA 0.483 5.223 4.740 -0.000 0.000 0.273 122 N C -1.437 174.195 175.510 0.203 0.000 1.173 122 N CA -0.116 52.914 53.050 -0.032 0.000 0.967 122 N CB 1.203 39.503 38.487 -0.311 0.000 1.109 122 N HN 0.784 nan 8.380 nan 0.000 0.453 123 Y N -0.863 119.451 120.300 0.024 0.000 2.788 123 Y HA 0.506 5.056 4.550 -0.000 0.000 0.335 123 Y C -1.422 174.648 175.900 0.285 0.000 1.287 123 Y CA -1.035 57.256 58.100 0.317 0.000 1.068 123 Y CB 1.283 40.029 38.460 0.476 0.000 1.340 123 Y HN 0.356 nan 8.280 nan 0.000 0.449 124 T N 1.514 116.361 114.554 0.489 0.000 3.483 124 T HA 0.488 4.838 4.350 -0.000 0.000 0.329 124 T C -1.749 173.100 174.700 0.248 0.000 1.014 124 T CA -0.411 61.838 62.100 0.249 0.000 1.056 124 T CB 0.373 69.345 68.868 0.173 0.000 1.090 124 T HN 0.686 nan 8.240 nan 0.000 0.460 125 I N 4.990 125.677 120.570 0.195 0.000 2.618 125 I HA 0.286 4.456 4.170 -0.000 0.000 0.284 125 I C 0.544 176.675 176.117 0.023 0.000 1.146 125 I CA 0.226 61.583 61.300 0.096 0.000 1.425 125 I CB 0.848 38.871 38.000 0.038 0.000 1.383 125 I HN 0.503 nan 8.210 nan 0.000 0.562 126 V N 7.192 127.084 119.914 -0.036 0.000 2.850 126 V HA 0.559 4.679 4.120 -0.000 0.000 0.315 126 V C 0.242 176.325 176.094 -0.018 0.000 1.064 126 V CA -0.934 61.319 62.300 -0.079 0.000 0.979 126 V CB 1.952 33.578 31.823 -0.328 0.000 1.039 126 V HN 0.622 nan 8.190 nan 0.000 0.452 127 K N 0.224 120.640 120.400 0.028 0.000 2.466 127 K HA 0.494 4.814 4.320 -0.000 0.000 0.260 127 K C -0.753 175.897 176.600 0.082 0.000 1.011 127 K CA -0.823 55.490 56.287 0.042 0.000 0.871 127 K CB 2.130 34.648 32.500 0.030 0.000 1.404 127 K HN 0.685 nan 8.250 nan 0.000 0.450 128 T N 0.679 115.269 114.554 0.059 0.000 2.908 128 T HA 0.148 4.498 4.350 -0.000 0.000 0.301 128 T C 1.145 175.889 174.700 0.073 0.000 1.019 128 T CA 1.420 63.559 62.100 0.066 0.000 1.152 128 T CB 0.309 69.190 68.868 0.021 0.000 0.966 128 T HN 0.901 nan 8.240 nan 0.000 0.540 129 G N 2.607 111.463 108.800 0.093 0.000 2.317 129 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.227 129 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.227 129 G C 0.566 175.528 174.900 0.103 0.000 1.042 129 G CA 0.290 45.436 45.100 0.076 0.000 0.623 129 G HN 1.205 nan 8.290 nan 0.000 0.509 130 T N 0.067 114.708 114.554 0.144 0.000 2.906 130 T HA 0.502 4.852 4.350 -0.000 0.000 0.320 130 T C 0.302 175.130 174.700 0.213 0.000 1.088 130 T CA 1.473 63.668 62.100 0.158 0.000 1.120 130 T CB 1.281 70.240 68.868 0.152 0.000 1.000 130 T HN 2.104 nan 8.240 nan 0.000 0.550 131 S N 1.839 117.627 115.700 0.148 0.000 2.543 131 S HA 0.578 5.048 4.470 -0.000 0.000 0.271 131 S C -1.198 173.438 174.600 0.060 0.000 1.148 131 S CA -0.893 57.364 58.200 0.095 0.000 0.914 131 S CB 1.410 64.622 63.200 0.020 0.000 1.096 131 S HN 0.802 nan 8.310 nan 0.000 0.471 132 V N 2.485 122.415 119.914 0.027 0.000 2.581 132 V HA 0.754 4.874 4.120 -0.000 0.000 0.303 132 V C 0.393 176.432 176.094 -0.091 0.000 1.041 132 V CA -0.641 61.620 62.300 -0.065 0.000 0.907 132 V CB 1.903 33.585 31.823 -0.234 0.000 0.994 132 V HN 0.996 nan 8.190 nan 0.000 0.442 133 S N 2.517 118.189 115.700 -0.047 0.000 2.565 133 S HA 0.652 5.122 4.470 -0.000 0.000 0.290 133 S C 0.307 174.924 174.600 0.028 0.000 1.150 133 S CA -0.575 57.615 58.200 -0.017 0.000 1.058 133 S CB 1.038 64.243 63.200 0.009 0.000 1.032 133 S HN 0.598 nan 8.310 nan 0.000 0.510 134 L N 3.540 124.782 121.223 0.032 0.000 2.858 134 L HA 0.447 4.787 4.340 -0.000 0.000 0.251 134 L C 1.300 178.212 176.870 0.071 0.000 1.149 134 L CA 0.271 55.165 54.840 0.091 0.000 0.955 134 L CB 0.033 42.136 42.059 0.074 0.000 1.289 134 L HN 0.968 nan 8.230 nan 0.000 0.542 135 G N 0.037 108.862 108.800 0.041 0.000 2.145 135 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.203 135 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.203 135 G C 0.427 175.334 174.900 0.012 0.000 1.096 135 G CA -0.238 44.881 45.100 0.032 0.000 1.282 135 G HN -0.151 nan 8.290 nan 0.000 0.474 136 K N 1.239 121.644 120.400 0.007 0.000 2.103 136 K HA 0.022 4.342 4.320 -0.000 0.000 0.207 136 K C 1.396 177.981 176.600 -0.024 0.000 1.048 136 K CA 1.189 57.471 56.287 -0.008 0.000 0.930 136 K CB -0.126 32.369 32.500 -0.008 0.000 0.716 136 K HN 0.529 nan 8.250 nan 0.000 0.444 137 R N 0.099 120.582 120.500 -0.028 0.000 2.902 137 R HA 0.393 4.733 4.340 -0.000 0.000 0.258 137 R C -0.060 176.205 176.300 -0.058 0.000 1.071 137 R CA -0.519 55.546 56.100 -0.057 0.000 1.024 137 R CB 1.881 32.139 30.300 -0.071 0.000 1.184 137 R HN 0.060 nan 8.270 nan 0.000 0.492 138 S N 0.171 115.813 115.700 -0.096 0.000 2.651 138 S HA 0.715 5.185 4.470 -0.000 0.000 0.279 138 S C -1.272 173.221 174.600 -0.177 0.000 1.148 138 S CA -1.055 57.080 58.200 -0.108 0.000 0.837 138 S CB 1.328 64.477 63.200 -0.085 0.000 1.138 138 S HN 0.412 nan 8.310 nan 0.000 0.478 139 L N -0.426 120.664 121.223 -0.222 0.000 2.409 139 L HA 0.858 5.198 4.340 -0.000 0.000 0.272 139 L C -0.097 176.428 176.870 -0.576 0.000 0.980 139 L CA -0.630 53.978 54.840 -0.387 0.000 0.826 139 L CB 1.376 43.217 42.059 -0.363 0.000 1.268 139 L HN 0.861 nan 8.230 nan 0.000 0.407 140 T N 1.038 115.273 114.554 -0.531 0.000 2.945 140 T HA 0.825 5.175 4.350 -0.000 0.000 0.286 140 T C -0.727 173.579 174.700 -0.657 0.000 1.025 140 T CA -0.243 61.611 62.100 -0.409 0.000 1.039 140 T CB 0.686 69.524 68.868 -0.050 0.000 1.068 140 T HN 0.346 nan 8.240 nan 0.000 0.497 141 F N 1.413 121.413 119.950 0.084 0.000 2.579 141 F HA 0.720 5.247 4.527 -0.000 0.000 0.324 141 F C -0.009 175.826 175.800 0.059 0.000 1.058 141 F CA -1.188 56.865 58.000 0.088 0.000 0.944 141 F CB 1.888 40.928 39.000 0.067 0.000 1.245 141 F HN 0.406 nan 8.300 nan 0.000 0.477 142 I N 1.342 122.047 120.570 0.224 0.000 2.468 142 I HA 0.232 4.402 4.170 -0.000 0.000 0.285 142 I C -0.753 175.336 176.117 -0.047 0.000 1.039 142 I CA -0.672 60.660 61.300 0.054 0.000 1.074 142 I CB 1.772 39.775 38.000 0.005 0.000 1.228 142 I HN 0.586 nan 8.210 nan 0.000 0.436 143 E N 4.738 124.909 120.200 -0.049 0.000 2.392 143 E HA 0.375 4.725 4.350 -0.000 0.000 0.264 143 E C 0.118 176.582 176.600 -0.227 0.000 1.024 143 E CA -0.157 56.192 56.400 -0.086 0.000 0.903 143 E CB 1.159 30.835 29.700 -0.039 0.000 0.963 143 E HN 0.705 nan 8.360 nan 0.000 0.432 144 A N 4.164 126.836 122.820 -0.246 0.000 3.234 144 A HA 0.306 4.626 4.320 -0.000 0.000 0.247 144 A C -2.505 174.992 177.584 -0.146 0.000 0.938 144 A CA -1.259 50.584 52.037 -0.324 0.000 1.039 144 A CB 0.192 18.754 19.000 -0.730 0.000 1.197 144 A HN 0.335 nan 8.150 nan 0.000 0.498 145 P HA -0.025 nan 4.420 nan 0.000 0.263 145 P C 0.745 177.963 177.300 -0.137 0.000 1.168 145 P CA 0.886 63.934 63.100 -0.086 0.000 0.759 145 P CB 0.152 31.804 31.700 -0.080 0.000 0.782 146 M N -0.026 119.469 119.600 -0.176 0.000 2.835 146 M HA -0.201 4.279 4.480 -0.000 0.000 0.177 146 M C -0.063 175.983 176.300 -0.424 0.000 0.640 146 M CA 0.645 55.701 55.300 -0.406 0.000 0.635 146 M CB -2.270 29.982 32.600 -0.580 0.000 2.307 146 M HN 0.257 nan 8.290 nan 0.000 0.400 147 L N 0.302 121.463 121.223 -0.104 0.000 2.648 147 L HA 0.247 4.587 4.340 -0.000 0.000 0.238 147 L C 1.095 178.088 176.870 0.205 0.000 1.316 147 L CA 1.301 56.191 54.840 0.083 0.000 1.241 147 L CB -0.693 41.452 42.059 0.143 0.000 1.499 147 L HN 0.513 nan 8.230 nan 0.000 0.411 148 H N -0.699 118.394 119.070 0.038 0.000 4.654 148 H HA -0.187 4.369 4.556 -0.000 0.000 0.080 148 H C -0.891 174.649 175.328 0.352 0.000 0.624 148 H CA 1.071 57.234 56.048 0.192 0.000 0.923 148 H CB -0.949 28.858 29.762 0.075 0.000 0.408 148 H HN 0.209 nan 8.280 nan 0.000 0.810 149 W N 1.301 122.446 121.300 -0.257 0.000 2.799 149 W HA 0.524 5.184 4.660 -0.000 0.000 0.349 149 W C -1.640 174.813 176.519 -0.111 0.000 1.100 149 W CA -1.809 55.426 57.345 -0.182 0.000 1.174 149 W CB 0.730 30.195 29.460 0.009 0.000 1.427 149 W HN 0.010 nan 8.180 nan 0.000 0.547 150 P HA -0.188 nan 4.420 nan 0.000 0.216 150 P C 0.761 178.068 177.300 0.012 0.000 1.150 150 P CA 2.213 65.268 63.100 -0.075 0.000 0.837 150 P CB 0.239 31.846 31.700 -0.155 0.000 0.786 151 D N -2.471 117.983 120.400 0.091 0.000 2.349 151 D HA -0.002 4.638 4.640 -0.000 0.000 0.224 151 D C 0.236 176.655 176.300 0.198 0.000 1.029 151 D CA 0.024 54.103 54.000 0.132 0.000 0.879 151 D CB -0.535 40.351 40.800 0.145 0.000 0.906 151 D HN -0.063 nan 8.370 nan 0.000 0.528 152 S N 0.120 115.965 115.700 0.243 0.000 2.566 152 S HA 0.402 4.872 4.470 -0.000 0.000 0.280 152 S C 0.244 174.909 174.600 0.108 0.000 1.343 152 S CA -0.157 58.178 58.200 0.225 0.000 1.036 152 S CB 0.358 63.661 63.200 0.170 0.000 0.866 152 S HN 0.532 nan 8.310 nan 0.000 0.526 153 M N 0.375 120.065 119.600 0.150 0.000 2.694 153 M HA 0.618 5.098 4.480 -0.000 0.000 0.276 153 M C -2.192 174.311 176.300 0.339 0.000 1.167 153 M CA -0.832 54.514 55.300 0.075 0.000 0.849 153 M CB 1.001 33.670 32.600 0.116 0.000 1.705 153 M HN 0.311 nan 8.290 nan 0.000 0.504 154 F N 0.081 120.135 119.950 0.173 0.000 2.483 154 F HA 0.849 5.376 4.527 -0.000 0.000 0.329 154 F C 0.132 176.062 175.800 0.217 0.000 1.064 154 F CA -1.059 57.043 58.000 0.169 0.000 0.986 154 F CB 2.068 41.148 39.000 0.134 0.000 1.218 154 F HN 0.651 nan 8.300 nan 0.000 0.484 155 T N 1.287 116.064 114.554 0.372 0.000 2.841 155 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 155 T C -1.843 172.921 174.700 0.107 0.000 1.000 155 T CA -0.436 61.761 62.100 0.162 0.000 0.977 155 T CB 1.207 70.178 68.868 0.171 0.000 0.979 155 T HN 0.402 nan 8.240 nan 0.000 0.446 156 Y N 2.351 122.538 120.300 -0.188 0.000 2.425 156 Y HA 0.602 5.152 4.550 -0.000 0.000 0.344 156 Y C -1.146 174.640 175.900 -0.190 0.000 0.969 156 Y CA -1.278 56.739 58.100 -0.139 0.000 1.052 156 Y CB 1.378 39.785 38.460 -0.089 0.000 1.215 156 Y HN 0.370 nan 8.280 nan 0.000 0.451 157 V N 9.723 129.183 119.914 -0.756 0.000 2.250 157 V HA 0.225 4.345 4.120 -0.000 0.000 0.268 157 V C -1.944 173.622 176.094 -0.880 0.000 1.043 157 V CA -1.599 60.327 62.300 -0.623 0.000 0.814 157 V CB 0.867 32.468 31.823 -0.369 0.000 1.072 157 V HN 0.751 nan 8.190 nan 0.000 0.451 158 P HA -0.226 nan 4.420 nan 0.000 0.219 158 P C 1.380 178.507 177.300 -0.288 0.000 1.161 158 P CA 1.447 64.249 63.100 -0.496 0.000 0.909 158 P CB 0.347 31.976 31.700 -0.119 0.000 0.793 159 E N -0.793 119.274 120.200 -0.221 0.000 2.233 159 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 159 E C 1.472 177.984 176.600 -0.148 0.000 1.004 159 E CA 1.221 57.535 56.400 -0.145 0.000 0.819 159 E CB -0.628 29.000 29.700 -0.120 0.000 0.738 159 E HN 0.429 nan 8.360 nan 0.000 0.478 160 E N -1.727 118.346 120.200 -0.211 0.000 2.601 160 E HA 0.336 4.686 4.350 -0.000 0.000 0.219 160 E C 0.156 176.653 176.600 -0.171 0.000 0.964 160 E CA 0.370 56.666 56.400 -0.172 0.000 1.050 160 E CB 0.858 30.457 29.700 -0.168 0.000 1.068 160 E HN 0.122 nan 8.360 nan 0.000 0.496 161 A N 1.461 124.135 122.820 -0.242 0.000 2.822 161 A HA -0.214 4.106 4.320 -0.000 0.000 0.287 161 A C 0.192 177.741 177.584 -0.058 0.000 1.479 161 A CA 0.629 52.614 52.037 -0.086 0.000 0.779 161 A CB -2.316 16.701 19.000 0.027 0.000 1.022 161 A HN 0.327 nan 8.150 nan 0.000 0.532 162 L N -0.066 121.021 121.223 -0.226 0.000 2.272 162 L HA 0.716 5.056 4.340 -0.000 0.000 0.289 162 L C -0.271 176.560 176.870 -0.065 0.000 1.032 162 L CA -1.074 53.680 54.840 -0.144 0.000 0.810 162 L CB 1.150 43.091 42.059 -0.196 0.000 1.205 162 L HN 0.516 nan 8.230 nan 0.000 0.422 163 L N 6.190 127.421 121.223 0.014 0.000 2.307 163 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 163 L C -1.022 175.810 176.870 -0.062 0.000 1.023 163 L CA -0.058 54.824 54.840 0.070 0.000 0.810 163 L CB 1.455 43.529 42.059 0.024 0.000 1.231 163 L HN 0.536 nan 8.230 nan 0.000 0.423 164 L N 7.389 128.595 121.223 -0.028 0.000 2.502 164 L HA 0.392 4.732 4.340 -0.000 0.000 0.247 164 L C -1.782 175.091 176.870 0.006 0.000 1.180 164 L CA -1.229 53.576 54.840 -0.058 0.000 0.956 164 L CB 1.045 43.079 42.059 -0.042 0.000 1.282 164 L HN 0.499 nan 8.230 nan 0.000 0.470 165 P HA -0.049 nan 4.420 nan 0.000 0.242 165 P C 0.594 177.817 177.300 -0.128 0.000 1.197 165 P CA 0.569 63.384 63.100 -0.475 0.000 0.765 165 P CB 0.268 31.569 31.700 -0.665 0.000 0.936 166 N N -0.369 118.320 118.700 -0.017 0.000 1.404 166 N HA -0.236 4.504 4.740 -0.000 0.000 0.158 166 N C 0.771 176.226 175.510 -0.092 0.000 0.802 166 N CA 2.219 55.232 53.050 -0.062 0.000 1.056 166 N CB -1.764 36.714 38.487 -0.015 0.000 1.314 166 N HN -0.168 nan 8.380 nan 0.000 0.482 167 D N 0.274 120.635 120.400 -0.065 0.000 2.144 167 D HA 0.113 4.753 4.640 -0.000 0.000 0.200 167 D C 0.569 176.936 176.300 0.112 0.000 0.978 167 D CA 1.378 55.432 54.000 0.091 0.000 0.833 167 D CB -0.864 40.028 40.800 0.153 0.000 0.961 167 D HN 0.684 nan 8.370 nan 0.000 0.470 168 A N -0.197 122.629 122.820 0.012 0.000 2.540 168 A HA 0.172 4.492 4.320 -0.000 0.000 0.239 168 A C -0.021 177.423 177.584 -0.233 0.000 1.061 168 A CA -0.053 51.874 52.037 -0.183 0.000 0.758 168 A CB -0.404 18.311 19.000 -0.475 0.000 0.991 168 A HN 0.270 nan 8.150 nan 0.000 0.502 169 F N -0.719 119.174 119.950 -0.095 0.000 2.699 169 F HA -0.205 4.322 4.527 -0.000 0.000 0.343 169 F C 1.232 177.060 175.800 0.047 0.000 0.633 169 F CA 0.874 58.749 58.000 -0.208 0.000 1.365 169 F CB -1.772 36.994 39.000 -0.390 0.000 1.795 169 F HN 0.930 nan 8.300 nan 0.000 0.304 170 G N -0.471 108.284 108.800 -0.076 0.000 2.528 170 G HA2 0.639 4.599 3.960 -0.000 0.000 0.289 170 G HA3 0.639 4.599 3.960 -0.000 0.000 0.289 170 G C -0.585 173.810 174.900 -0.842 0.000 1.192 170 G CA -0.366 44.503 45.100 -0.384 0.000 0.921 170 G HN 0.148 nan 8.290 nan 0.000 0.512 171 Q N -0.740 118.671 119.800 -0.648 0.000 2.345 171 Q HA 0.319 4.659 4.340 -0.000 0.000 0.275 171 Q C -1.232 174.497 176.000 -0.451 0.000 1.063 171 Q CA -0.816 54.696 55.803 -0.485 0.000 0.819 171 Q CB 1.844 30.506 28.738 -0.125 0.000 1.356 171 Q HN 0.540 nan 8.270 nan 0.000 0.418 172 H N 2.080 120.970 119.070 -0.301 0.000 3.109 172 H HA 0.467 5.023 4.556 0.000 0.000 0.266 172 H C -0.818 174.321 175.328 -0.316 0.000 1.334 172 H CA -0.034 55.745 56.048 -0.448 0.000 1.456 172 H CB -0.052 29.313 29.762 -0.662 0.000 1.587 172 H HN 0.589 nan 8.280 nan 0.000 0.500 173 I N 1.421 121.861 120.570 -0.216 0.000 2.680 173 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 173 I C -1.127 174.785 176.117 -0.343 0.000 1.244 173 I CA -0.791 60.374 61.300 -0.225 0.000 1.042 173 I CB 1.573 39.471 38.000 -0.171 0.000 1.277 173 I HN 0.404 nan 8.210 nan 0.000 0.423 174 A N 4.883 127.464 122.820 -0.399 0.000 2.260 174 A HA 0.823 5.143 4.320 -0.000 0.000 0.308 174 A C -0.284 176.858 177.584 -0.737 0.000 1.254 174 A CA -0.028 51.592 52.037 -0.694 0.000 0.874 174 A CB 0.622 19.097 19.000 -0.876 0.000 1.153 174 A HN 0.733 nan 8.150 nan 0.000 0.527 175 T N -1.501 112.618 114.554 -0.725 0.000 2.868 175 T HA 0.496 4.846 4.350 -0.000 0.000 0.306 175 T C 0.617 175.159 174.700 -0.263 0.000 1.224 175 T CA 0.141 62.012 62.100 -0.382 0.000 1.012 175 T CB 1.253 69.984 68.868 -0.229 0.000 1.221 175 T HN 1.163 nan 8.240 nan 0.000 0.499 176 S N 0.192 115.949 115.700 0.096 0.000 2.558 176 S HA 0.239 4.709 4.470 -0.000 0.000 0.217 176 S C 0.572 175.139 174.600 -0.056 0.000 0.975 176 S CA -0.217 58.065 58.200 0.137 0.000 0.912 176 S CB -0.067 63.290 63.200 0.262 0.000 0.776 176 S HN 0.682 nan 8.310 nan 0.000 0.526 177 V N 2.258 122.101 119.914 -0.117 0.000 2.617 177 V HA 0.477 4.597 4.120 -0.000 0.000 0.298 177 V C 0.814 176.692 176.094 -0.360 0.000 1.048 177 V CA -0.780 61.422 62.300 -0.164 0.000 0.964 177 V CB 1.664 33.435 31.823 -0.087 0.000 1.004 177 V HN 0.335 nan 8.190 nan 0.000 0.466 178 R N 2.795 123.011 120.500 -0.474 0.000 2.279 178 R HA 0.240 4.580 4.340 -0.000 0.000 0.195 178 R C -0.474 175.200 176.300 -1.044 0.000 0.905 178 R CA 0.444 56.001 56.100 -0.905 0.000 1.044 178 R CB 0.289 29.832 30.300 -1.263 0.000 1.056 178 R HN 0.524 nan 8.270 nan 0.000 0.535 179 F N 1.335 121.131 119.950 -0.256 0.000 2.492 179 F HA 0.137 4.664 4.527 -0.000 0.000 0.327 179 F C 1.510 177.155 175.800 -0.259 0.000 1.079 179 F CA -1.257 56.595 58.000 -0.247 0.000 0.967 179 F CB 0.998 39.900 39.000 -0.165 0.000 1.169 179 F HN -0.079 nan 8.300 nan 0.000 0.472 180 D N 0.316 120.631 120.400 -0.141 0.000 2.228 180 D HA -0.242 4.398 4.640 -0.000 0.000 0.203 180 D C 0.929 177.199 176.300 -0.049 0.000 0.988 180 D CA 1.729 55.603 54.000 -0.210 0.000 0.864 180 D CB -0.572 40.088 40.800 -0.232 0.000 0.928 180 D HN 0.722 nan 8.370 nan 0.000 0.469 181 D N -0.363 120.047 120.400 0.017 0.000 2.328 181 D HA -0.093 4.547 4.640 -0.000 0.000 0.226 181 D C 0.702 177.008 176.300 0.009 0.000 1.066 181 D CA 0.066 54.074 54.000 0.014 0.000 0.861 181 D CB -0.188 40.615 40.800 0.004 0.000 0.912 181 D HN 0.359 nan 8.370 nan 0.000 0.521 182 Q N 0.355 120.158 119.800 0.005 0.000 2.155 182 Q HA 0.297 4.637 4.340 -0.000 0.000 0.220 182 Q C -0.540 175.444 176.000 -0.028 0.000 0.819 182 Q CA -0.153 55.650 55.803 -0.001 0.000 1.032 182 Q CB 2.123 30.872 28.738 0.018 0.000 1.151 182 Q HN 0.034 nan 8.270 nan 0.000 0.487 183 V N 0.348 120.238 119.914 -0.040 0.000 2.925 183 V HA 0.166 4.286 4.120 -0.000 0.000 0.311 183 V C -0.598 175.485 176.094 -0.018 0.000 1.104 183 V CA -1.054 61.217 62.300 -0.049 0.000 0.954 183 V CB 2.425 34.184 31.823 -0.107 0.000 1.022 183 V HN 0.167 nan 8.190 nan 0.000 0.427 184 D N 2.087 122.485 120.400 -0.004 0.000 2.450 184 D HA 0.137 4.777 4.640 -0.000 0.000 0.247 184 D C 1.061 177.383 176.300 0.036 0.000 1.162 184 D CA 0.649 54.660 54.000 0.018 0.000 0.879 184 D CB 2.014 42.828 40.800 0.023 0.000 1.163 184 D HN 0.692 nan 8.370 nan 0.000 0.472 185 A N 4.053 126.904 122.820 0.052 0.000 1.883 185 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 185 A C 2.039 179.686 177.584 0.105 0.000 1.186 185 A CA 1.957 54.045 52.037 0.086 0.000 0.624 185 A CB -0.793 18.255 19.000 0.079 0.000 0.822 185 A HN 0.695 nan 8.150 nan 0.000 0.444 186 G N -0.812 108.038 108.800 0.083 0.000 2.422 186 G HA2 0.018 3.978 3.960 -0.000 0.000 0.218 186 G HA3 0.018 3.978 3.960 -0.000 0.000 0.218 186 G C 1.348 176.307 174.900 0.099 0.000 1.140 186 G CA 1.075 46.230 45.100 0.092 0.000 0.775 186 G HN 0.359 nan 8.290 nan 0.000 0.545 187 L N 0.011 121.281 121.223 0.078 0.000 2.072 187 L HA 0.182 4.522 4.340 -0.000 0.000 0.205 187 L C 2.479 179.400 176.870 0.085 0.000 1.079 187 L CA 0.705 55.588 54.840 0.073 0.000 0.752 187 L CB -0.565 41.522 42.059 0.047 0.000 0.906 187 L HN 0.120 nan 8.230 nan 0.000 0.436 188 I N -1.114 119.507 120.570 0.084 0.000 2.439 188 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 188 I C 2.298 178.554 176.117 0.233 0.000 1.139 188 I CA 1.047 62.404 61.300 0.095 0.000 1.438 188 I CB -0.131 37.877 38.000 0.013 0.000 1.085 188 I HN 0.252 nan 8.210 nan 0.000 0.427 189 M N -0.142 119.617 119.600 0.265 0.000 2.319 189 M HA -0.122 4.358 4.480 -0.000 0.000 0.265 189 M C 1.663 178.147 176.300 0.306 0.000 1.068 189 M CA 1.585 57.090 55.300 0.341 0.000 1.118 189 M CB -0.466 32.297 32.600 0.273 0.000 1.395 189 M HN 0.224 nan 8.290 nan 0.000 0.435 190 D N -0.433 120.092 120.400 0.207 0.000 2.162 190 D HA -0.124 4.516 4.640 -0.000 0.000 0.203 190 D C 1.750 178.133 176.300 0.138 0.000 0.967 190 D CA 1.062 55.156 54.000 0.156 0.000 0.840 190 D CB 0.123 40.994 40.800 0.119 0.000 0.972 190 D HN 0.336 nan 8.370 nan 0.000 0.482 191 E N 0.156 120.445 120.200 0.148 0.000 2.106 191 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 191 E C 2.080 178.793 176.600 0.189 0.000 0.984 191 E CA 0.869 57.355 56.400 0.142 0.000 0.806 191 E CB -0.298 29.457 29.700 0.092 0.000 0.750 191 E HN 0.359 nan 8.360 nan 0.000 0.458 192 A N 1.441 124.408 122.820 0.246 0.000 1.933 192 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 192 A C 2.374 180.098 177.584 0.232 0.000 1.175 192 A CA 1.860 54.102 52.037 0.342 0.000 0.628 192 A CB -0.387 18.936 19.000 0.539 0.000 0.814 192 A HN 0.258 nan 8.150 nan 0.000 0.444 193 A N -0.487 122.351 122.820 0.031 0.000 1.970 193 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 193 A C 2.078 179.526 177.584 -0.227 0.000 1.170 193 A CA 1.682 53.440 52.037 -0.465 0.000 0.645 193 A CB -0.346 18.395 19.000 -0.432 0.000 0.816 193 A HN 0.535 nan 8.150 nan 0.000 0.447 194 K N -1.712 118.683 120.400 -0.007 0.000 2.097 194 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 194 K C 1.844 178.552 176.600 0.181 0.000 1.050 194 K CA 1.572 57.880 56.287 0.035 0.000 0.938 194 K CB -0.349 32.212 32.500 0.101 0.000 0.718 194 K HN 0.511 nan 8.250 nan 0.000 0.442 195 Y N 0.058 120.447 120.300 0.149 0.000 2.109 195 Y HA -0.299 4.251 4.550 -0.000 0.000 0.285 195 Y C 2.165 178.094 175.900 0.049 0.000 1.131 195 Y CA 2.066 60.254 58.100 0.147 0.000 1.121 195 Y CB -0.557 37.905 38.460 0.002 0.000 0.987 195 Y HN 0.161 nan 8.280 nan 0.000 0.495 196 Y N 0.153 120.469 120.300 0.026 0.000 2.097 196 Y HA -0.308 4.242 4.550 -0.000 0.000 0.282 196 Y C 2.490 178.232 175.900 -0.263 0.000 1.152 196 Y CA 2.006 59.989 58.100 -0.195 0.000 1.136 196 Y CB -0.755 37.421 38.460 -0.474 0.000 0.975 196 Y HN 0.184 nan 8.280 nan 0.000 0.498 197 A N 0.370 123.166 122.820 -0.041 0.000 1.940 197 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 197 A C 1.922 179.414 177.584 -0.152 0.000 1.176 197 A CA 2.057 54.033 52.037 -0.102 0.000 0.631 197 A CB -0.656 18.244 19.000 -0.166 0.000 0.814 197 A HN 0.677 nan 8.150 nan 0.000 0.446 198 N N -1.271 117.349 118.700 -0.134 0.000 2.392 198 N HA 0.157 4.897 4.740 -0.000 0.000 0.177 198 N C 1.334 176.787 175.510 -0.095 0.000 1.066 198 N CA 0.918 53.903 53.050 -0.107 0.000 0.895 198 N CB 0.251 38.681 38.487 -0.096 0.000 0.988 198 N HN 0.533 nan 8.380 nan 0.000 0.457 199 I N -0.101 120.344 120.570 -0.209 0.000 3.366 199 I HA 0.049 4.219 4.170 -0.000 0.000 0.267 199 I C 1.624 177.567 176.117 -0.290 0.000 1.149 199 I CA 0.281 61.436 61.300 -0.241 0.000 1.436 199 I CB 0.291 38.010 38.000 -0.467 0.000 1.379 199 I HN -0.122 nan 8.210 nan 0.000 0.460 200 L N 0.352 121.288 121.223 -0.477 0.000 2.509 200 L HA 0.081 4.421 4.340 -0.000 0.000 0.222 200 L C 2.378 178.811 176.870 -0.728 0.000 1.123 200 L CA 0.322 54.799 54.840 -0.604 0.000 0.856 200 L CB -0.167 41.339 42.059 -0.921 0.000 0.985 200 L HN 0.324 nan 8.230 nan 0.000 0.456 201 M N 1.344 120.584 119.600 -0.599 0.000 2.143 201 M HA -0.180 4.300 4.480 -0.000 0.000 0.258 201 M C -0.779 175.328 176.300 -0.322 0.000 1.071 201 M CA 2.278 57.396 55.300 -0.302 0.000 1.088 201 M CB -0.671 31.821 32.600 -0.179 0.000 1.360 201 M HN 0.011 nan 8.290 nan 0.000 0.404 202 P HA -0.061 nan 4.420 nan 0.000 0.223 202 P C 0.002 176.983 177.300 -0.531 0.000 1.151 202 P CA 1.104 63.813 63.100 -0.650 0.000 0.787 202 P CB -0.050 31.084 31.700 -0.944 0.000 0.788 203 F N -1.369 118.576 119.950 -0.008 0.000 2.923 203 F HA 0.240 4.767 4.527 -0.000 0.000 0.314 203 F C 1.606 177.438 175.800 0.053 0.000 1.196 203 F CA -0.674 57.340 58.000 0.025 0.000 1.320 203 F CB -1.259 37.760 39.000 0.031 0.000 0.953 203 F HN -0.141 nan 8.300 nan 0.000 0.505 204 S N -0.524 115.263 115.700 0.144 0.000 2.382 204 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 204 S C 1.857 176.573 174.600 0.193 0.000 1.027 204 S CA 1.366 59.692 58.200 0.209 0.000 0.991 204 S CB -0.265 63.055 63.200 0.200 0.000 0.823 204 S HN 0.373 nan 8.310 nan 0.000 0.469 205 N N 2.103 120.897 118.700 0.158 0.000 2.166 205 N HA 0.061 4.801 4.740 -0.000 0.000 0.186 205 N C 1.671 177.262 175.510 0.135 0.000 1.019 205 N CA 1.065 54.193 53.050 0.130 0.000 0.856 205 N CB -0.641 37.909 38.487 0.105 0.000 0.993 205 N HN 0.416 nan 8.380 nan 0.000 0.426 206 L N 0.537 121.857 121.223 0.163 0.000 2.141 206 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 206 L C 2.000 178.964 176.870 0.156 0.000 1.094 206 L CA 0.490 55.412 54.840 0.137 0.000 0.763 206 L CB -0.244 41.896 42.059 0.134 0.000 0.908 206 L HN 0.106 nan 8.230 nan 0.000 0.437 207 I N 0.084 120.781 120.570 0.212 0.000 2.226 207 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 207 I C 2.708 178.955 176.117 0.216 0.000 1.100 207 I CA 2.131 63.584 61.300 0.254 0.000 1.374 207 I CB -1.475 36.736 38.000 0.351 0.000 1.057 207 I HN 0.408 nan 8.210 nan 0.000 0.413 208 T N -0.850 113.811 114.554 0.177 0.000 2.777 208 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 208 T C 1.908 176.672 174.700 0.107 0.000 1.040 208 T CA 0.814 62.995 62.100 0.135 0.000 1.141 208 T CB -0.307 68.625 68.868 0.105 0.000 0.868 208 T HN 0.253 nan 8.240 nan 0.000 0.444 209 K N 1.153 121.610 120.400 0.096 0.000 2.009 209 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 209 K C 2.484 179.126 176.600 0.069 0.000 1.049 209 K CA 1.659 57.988 56.287 0.069 0.000 0.929 209 K CB -0.205 32.329 32.500 0.057 0.000 0.714 209 K HN 0.229 nan 8.250 nan 0.000 0.440 210 K N 1.350 121.803 120.400 0.088 0.000 2.057 210 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 210 K C 1.927 178.602 176.600 0.126 0.000 1.049 210 K CA 1.065 57.407 56.287 0.091 0.000 0.931 210 K CB -0.163 32.407 32.500 0.115 0.000 0.714 210 K HN 0.048 nan 8.250 nan 0.000 0.440 211 L N 0.505 121.820 121.223 0.153 0.000 2.083 211 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 211 L C 1.764 178.685 176.870 0.085 0.000 1.083 211 L CA 1.226 56.155 54.840 0.148 0.000 0.752 211 L CB -0.411 41.747 42.059 0.164 0.000 0.899 211 L HN 0.271 nan 8.230 nan 0.000 0.433 212 D N -0.315 120.125 120.400 0.068 0.000 2.084 212 D HA -0.221 4.419 4.640 -0.000 0.000 0.196 212 D C 1.968 178.283 176.300 0.025 0.000 0.985 212 D CA 1.163 55.187 54.000 0.039 0.000 0.826 212 D CB -0.098 40.724 40.800 0.036 0.000 0.978 212 D HN 0.342 nan 8.370 nan 0.000 0.456 213 E N 0.665 120.881 120.200 0.027 0.000 2.070 213 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 213 E C 2.236 178.836 176.600 0.000 0.000 1.004 213 E CA 0.990 57.397 56.400 0.010 0.000 0.805 213 E CB -0.194 29.511 29.700 0.007 0.000 0.744 213 E HN 0.259 nan 8.360 nan 0.000 0.451 214 I N 0.660 121.239 120.570 0.014 0.000 2.361 214 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 214 I C 2.684 178.783 176.117 -0.030 0.000 1.133 214 I CA 0.967 62.260 61.300 -0.012 0.000 1.413 214 I CB -0.322 37.694 38.000 0.027 0.000 1.073 214 I HN 0.241 nan 8.210 nan 0.000 0.424 215 Q N 1.812 121.608 119.800 -0.008 0.000 2.016 215 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 215 Q C 2.029 178.017 176.000 -0.020 0.000 0.978 215 Q CA 1.834 57.628 55.803 -0.014 0.000 0.833 215 Q CB -0.035 28.703 28.738 -0.000 0.000 0.895 215 Q HN 0.348 nan 8.270 nan 0.000 0.427 216 K N 0.018 120.410 120.400 -0.013 0.000 1.985 216 K HA -0.073 4.247 4.320 -0.000 0.000 0.210 216 K C 2.067 178.654 176.600 -0.022 0.000 1.047 216 K CA 1.663 57.941 56.287 -0.014 0.000 0.932 216 K CB -0.427 32.069 32.500 -0.007 0.000 0.716 216 K HN 0.231 nan 8.250 nan 0.000 0.439 217 I N 1.690 122.242 120.570 -0.029 0.000 2.730 217 I HA -0.281 3.889 4.170 -0.000 0.000 0.266 217 I C 0.438 176.526 176.117 -0.049 0.000 1.228 217 I CA 0.705 61.981 61.300 -0.040 0.000 1.445 217 I CB -1.000 36.964 38.000 -0.059 0.000 1.102 217 I HN 0.456 nan 8.210 nan 0.000 0.464 218 N N 1.459 120.131 118.700 -0.047 0.000 2.714 218 N HA -0.197 4.543 4.740 -0.000 0.000 0.252 218 N C -0.094 175.376 175.510 -0.066 0.000 1.014 218 N CA -0.299 52.723 53.050 -0.047 0.000 0.735 218 N CB -0.635 37.834 38.487 -0.030 0.000 0.924 218 N HN 0.322 nan 8.380 nan 0.000 0.540 219 L N 1.109 122.263 121.223 -0.116 0.000 2.513 219 L HA 0.164 4.504 4.340 -0.000 0.000 0.272 219 L C 1.033 177.841 176.870 -0.105 0.000 1.187 219 L CA -0.045 54.679 54.840 -0.194 0.000 0.895 219 L CB 0.592 42.422 42.059 -0.383 0.000 1.147 219 L HN 0.290 nan 8.230 nan 0.000 0.483 220 A N 7.028 129.843 122.820 -0.008 0.000 2.376 220 A HA 0.479 4.799 4.320 -0.000 0.000 0.298 220 A C -0.184 177.458 177.584 0.096 0.000 1.271 220 A CA -0.298 51.764 52.037 0.041 0.000 0.926 220 A CB -0.409 18.631 19.000 0.066 0.000 1.141 220 A HN 0.651 nan 8.150 nan 0.000 0.539 221 I N 3.022 123.601 120.570 0.015 0.000 2.328 221 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 221 I C 0.838 176.941 176.117 -0.023 0.000 1.012 221 I CA -0.103 61.206 61.300 0.014 0.000 1.195 221 I CB 1.598 39.551 38.000 -0.078 0.000 1.350 221 I HN 0.745 nan 8.210 nan 0.000 0.464 222 K N 2.479 122.874 120.400 -0.009 0.000 2.354 222 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 222 K C 0.366 176.946 176.600 -0.034 0.000 1.045 222 K CA 0.394 56.662 56.287 -0.030 0.000 1.026 222 K CB 0.724 33.204 32.500 -0.033 0.000 0.866 222 K HN 0.625 nan 8.250 nan 0.000 0.530 223 T N -0.100 114.433 114.554 -0.034 0.000 3.012 223 T HA 0.440 4.790 4.350 -0.000 0.000 0.330 223 T C -1.815 172.860 174.700 -0.042 0.000 1.321 223 T CA -0.705 61.384 62.100 -0.019 0.000 1.067 223 T CB 0.909 69.765 68.868 -0.020 0.000 1.235 223 T HN -0.053 nan 8.240 nan 0.000 0.479 224 I N 3.668 124.235 120.570 -0.004 0.000 2.418 224 I HA 0.644 4.814 4.170 -0.000 0.000 0.287 224 I C 0.062 176.199 176.117 0.033 0.000 1.008 224 I CA -1.130 60.144 61.300 -0.044 0.000 1.104 224 I CB 1.773 39.680 38.000 -0.154 0.000 1.264 224 I HN 0.820 nan 8.210 nan 0.000 0.438 225 A N 8.548 131.316 122.820 -0.087 0.000 2.399 225 A HA 0.743 5.063 4.320 -0.000 0.000 0.327 225 A C -2.676 174.909 177.584 0.001 0.000 1.367 225 A CA -1.493 50.470 52.037 -0.123 0.000 0.842 225 A CB 0.200 18.849 19.000 -0.584 0.000 1.142 225 A HN 0.318 nan 8.150 nan 0.000 0.495 226 P HA 0.210 nan 4.420 nan 0.000 0.279 226 P C 1.054 178.426 177.300 0.120 0.000 1.282 226 P CA -0.241 62.913 63.100 0.089 0.000 0.788 226 P CB 0.776 32.521 31.700 0.075 0.000 1.139 227 S N -2.473 113.207 115.700 -0.033 0.000 2.528 227 S HA 0.033 4.503 4.470 -0.000 0.000 0.219 227 S C 0.391 174.827 174.600 -0.275 0.000 0.985 227 S CA 0.581 58.685 58.200 -0.161 0.000 0.914 227 S CB -0.675 62.213 63.200 -0.521 0.000 0.776 227 S HN 0.409 nan 8.310 nan 0.000 0.526 228 H N 0.525 119.569 119.070 -0.042 0.000 2.759 228 H HA 0.584 5.140 4.556 -0.000 0.000 0.354 228 H C 0.862 176.018 175.328 -0.287 0.000 1.074 228 H CA 0.076 56.009 56.048 -0.192 0.000 1.226 228 H CB 1.299 30.852 29.762 -0.348 0.000 1.648 228 H HN 0.421 nan 8.280 nan 0.000 0.529 229 G N 1.984 110.675 108.800 -0.182 0.000 2.508 229 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 229 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 229 G C -0.604 174.078 174.900 -0.364 0.000 1.287 229 G CA -0.453 44.474 45.100 -0.289 0.000 0.916 229 G HN 0.497 nan 8.290 nan 0.000 0.574 230 I N 0.950 121.247 120.570 -0.455 0.000 2.662 230 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 230 I C 0.882 176.595 176.117 -0.673 0.000 1.046 230 I CA -0.476 60.467 61.300 -0.596 0.000 1.361 230 I CB 0.986 38.599 38.000 -0.645 0.000 1.429 230 I HN 0.452 nan 8.210 nan 0.000 0.558 231 I N 5.727 125.935 120.570 -0.604 0.000 2.315 231 I HA 0.095 4.265 4.170 -0.000 0.000 0.291 231 I C -0.958 174.953 176.117 -0.342 0.000 1.006 231 I CA -0.414 60.654 61.300 -0.387 0.000 1.265 231 I CB 0.548 38.391 38.000 -0.261 0.000 1.387 231 I HN 0.527 nan 8.210 nan 0.000 0.475 232 W N 7.040 128.315 121.300 -0.041 0.000 2.510 232 W HA 0.243 4.903 4.660 0.000 0.000 0.388 232 W C 1.538 178.047 176.519 -0.018 0.000 1.092 232 W CA -0.499 56.819 57.345 -0.045 0.000 1.562 232 W CB -0.023 29.360 29.460 -0.128 0.000 1.603 232 W HN 0.507 nan 8.180 nan 0.000 0.396 233 R N 1.406 122.011 120.500 0.176 0.000 2.279 233 R HA 0.078 4.418 4.340 -0.000 0.000 0.195 233 R C 1.258 177.576 176.300 0.029 0.000 0.905 233 R CA 0.528 56.684 56.100 0.092 0.000 1.044 233 R CB 0.245 30.577 30.300 0.054 0.000 1.056 233 R HN 0.179 nan 8.270 nan 0.000 0.535 234 K N 0.594 121.028 120.400 0.056 0.000 2.242 234 K HA 0.058 4.378 4.320 -0.000 0.000 0.200 234 K C -0.440 176.184 176.600 0.041 0.000 1.050 234 K CA 0.886 57.188 56.287 0.024 0.000 0.981 234 K CB 0.474 32.984 32.500 0.017 0.000 0.795 234 K HN 0.055 nan 8.250 nan 0.000 0.477 235 D N -0.898 119.560 120.400 0.097 0.000 2.586 235 D HA 0.207 4.847 4.640 -0.000 0.000 0.254 235 D C -2.391 173.931 176.300 0.037 0.000 1.248 235 D CA -1.643 52.391 54.000 0.057 0.000 0.843 235 D CB 1.116 41.949 40.800 0.055 0.000 1.332 235 D HN -0.175 nan 8.370 nan 0.000 0.523 236 P HA 0.045 nan 4.420 nan 0.000 0.221 236 P C 1.501 178.622 177.300 -0.298 0.000 1.150 236 P CA 0.839 63.827 63.100 -0.187 0.000 0.800 236 P CB 0.372 31.972 31.700 -0.167 0.000 0.787 237 G N 0.494 109.181 108.800 -0.188 0.000 2.476 237 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 237 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 237 G C 1.648 176.420 174.900 -0.214 0.000 1.164 237 G CA 0.712 45.703 45.100 -0.182 0.000 0.768 237 G HN 0.213 nan 8.290 nan 0.000 0.560 238 R N -0.574 119.810 120.500 -0.194 0.000 2.094 238 R HA -0.082 4.258 4.340 -0.000 0.000 0.239 238 R C 2.443 178.552 176.300 -0.319 0.000 1.137 238 R CA 1.375 57.352 56.100 -0.205 0.000 0.943 238 R CB -0.501 29.723 30.300 -0.128 0.000 0.850 238 R HN 0.287 nan 8.270 nan 0.000 0.433 239 I N 1.060 121.316 120.570 -0.523 0.000 2.394 239 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 239 I C 1.987 177.890 176.117 -0.356 0.000 1.136 239 I CA 1.290 62.205 61.300 -0.641 0.000 1.425 239 I CB -0.432 36.610 38.000 -1.596 0.000 1.079 239 I HN 0.198 nan 8.210 nan 0.000 0.425 240 I N 0.140 120.476 120.570 -0.389 0.000 2.286 240 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 240 I C 2.220 178.282 176.117 -0.091 0.000 1.104 240 I CA 0.892 62.076 61.300 -0.194 0.000 1.397 240 I CB -0.329 37.517 38.000 -0.256 0.000 1.072 240 I HN 0.180 nan 8.210 nan 0.000 0.417 241 E N 1.258 121.355 120.200 -0.171 0.000 2.110 241 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 241 E C 2.351 178.786 176.600 -0.275 0.000 0.988 241 E CA 1.249 57.544 56.400 -0.173 0.000 0.804 241 E CB -0.194 29.403 29.700 -0.172 0.000 0.745 241 E HN 0.508 nan 8.360 nan 0.000 0.458 242 A N 0.844 123.424 122.820 -0.399 0.000 1.877 242 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 242 A C 1.896 178.947 177.584 -0.888 0.000 1.186 242 A CA 1.339 52.847 52.037 -0.882 0.000 0.620 242 A CB -0.853 17.540 19.000 -1.010 0.000 0.822 242 A HN 0.243 nan 8.150 nan 0.000 0.443 243 Y N 0.046 120.090 120.300 -0.427 0.000 2.207 243 Y HA -0.146 4.404 4.550 -0.000 0.000 0.287 243 Y C 2.932 178.780 175.900 -0.086 0.000 1.156 243 Y CA 0.739 58.791 58.100 -0.080 0.000 1.182 243 Y CB -0.713 37.867 38.460 0.201 0.000 0.979 243 Y HN 0.347 nan 8.280 nan 0.000 0.521 244 A N 0.009 122.851 122.820 0.037 0.000 1.865 244 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 244 A C 2.379 179.924 177.584 -0.065 0.000 1.191 244 A CA 2.017 54.060 52.037 0.010 0.000 0.623 244 A CB -0.764 18.225 19.000 -0.017 0.000 0.826 244 A HN 0.429 nan 8.150 nan 0.000 0.444 245 R N -1.589 118.791 120.500 -0.200 0.000 2.081 245 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 245 R C 2.002 178.225 176.300 -0.129 0.000 1.131 245 R CA 1.734 57.713 56.100 -0.202 0.000 0.960 245 R CB -0.305 29.804 30.300 -0.320 0.000 0.856 245 R HN 0.696 nan 8.270 nan 0.000 0.436 246 W N 0.227 121.383 121.300 -0.240 0.000 2.358 246 W HA -0.003 4.657 4.660 0.000 0.000 0.303 246 W C 2.311 178.690 176.519 -0.232 0.000 1.208 246 W CA 0.884 57.996 57.345 -0.387 0.000 1.274 246 W CB -0.979 27.905 29.460 -0.960 0.000 1.138 246 W HN 0.288 nan 8.180 nan 0.000 0.515 247 A N -0.061 122.803 122.820 0.073 0.000 1.930 247 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 247 A C 1.966 179.627 177.584 0.127 0.000 1.175 247 A CA 1.791 53.944 52.037 0.192 0.000 0.627 247 A CB -0.840 18.298 19.000 0.231 0.000 0.815 247 A HN 0.344 nan 8.150 nan 0.000 0.443 248 E N -1.201 119.045 120.200 0.076 0.000 2.058 248 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 248 E C 1.309 177.944 176.600 0.058 0.000 0.997 248 E CA 1.123 57.556 56.400 0.054 0.000 0.801 248 E CB -0.263 29.451 29.700 0.022 0.000 0.746 248 E HN 0.795 nan 8.360 nan 0.000 0.450 249 G N 0.758 109.597 108.800 0.064 0.000 2.132 249 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.234 249 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.234 249 G C 0.566 175.495 174.900 0.048 0.000 0.989 249 G CA 0.695 45.834 45.100 0.065 0.000 0.676 249 G HN 0.435 nan 8.290 nan 0.000 0.522 250 Q N -0.184 119.639 119.800 0.038 0.000 2.096 250 Q HA 0.281 4.621 4.340 -0.000 0.000 0.204 250 Q C 1.836 177.855 176.000 0.032 0.000 0.982 250 Q CA 2.301 58.120 55.803 0.027 0.000 0.850 250 Q CB -0.198 28.549 28.738 0.015 0.000 0.901 250 Q HN 2.131 nan 8.270 nan 0.000 0.422 251 G N 0.522 109.349 108.800 0.046 0.000 2.660 251 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.215 251 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.215 251 G C -1.070 173.855 174.900 0.042 0.000 1.345 251 G CA -0.047 45.084 45.100 0.051 0.000 0.877 251 G HN 0.413 nan 8.290 nan 0.000 0.549 252 K N -0.845 119.579 120.400 0.040 0.000 2.512 252 K HA 0.720 5.040 4.320 -0.000 0.000 0.263 252 K C 0.309 176.923 176.600 0.024 0.000 0.966 252 K CA -0.249 56.057 56.287 0.033 0.000 0.851 252 K CB 1.702 34.229 32.500 0.045 0.000 1.395 252 K HN 1.700 nan 8.250 nan 0.000 0.440 253 A N 3.538 126.367 122.820 0.016 0.000 3.046 253 A HA 0.082 4.402 4.320 -0.000 0.000 0.259 253 A C -0.211 177.378 177.584 0.008 0.000 1.843 253 A CA 0.419 52.461 52.037 0.008 0.000 1.451 253 A CB -0.604 18.397 19.000 0.001 0.000 1.025 253 A HN 0.494 nan 8.150 nan 0.000 0.625 254 K N 0.534 120.943 120.400 0.016 0.000 2.375 254 K HA 0.739 5.059 4.320 -0.000 0.000 0.249 254 K C -1.229 175.385 176.600 0.023 0.000 0.942 254 K CA -0.503 55.796 56.287 0.020 0.000 0.806 254 K CB 2.057 34.578 32.500 0.035 0.000 1.227 254 K HN 0.404 nan 8.250 nan 0.000 0.430 255 A N 2.732 125.567 122.820 0.024 0.000 2.374 255 A HA 0.540 4.860 4.320 -0.000 0.000 0.305 255 A C -1.359 176.263 177.584 0.063 0.000 1.053 255 A CA -0.669 51.388 52.037 0.032 0.000 0.726 255 A CB 1.588 20.591 19.000 0.005 0.000 1.229 255 A HN 0.357 nan 8.150 nan 0.000 0.431 256 V N 3.643 123.616 119.914 0.099 0.000 2.435 256 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 256 V C -0.334 175.874 176.094 0.190 0.000 1.030 256 V CA -0.194 62.212 62.300 0.176 0.000 0.881 256 V CB 1.330 33.272 31.823 0.199 0.000 0.983 256 V HN 0.720 nan 8.190 nan 0.000 0.445 257 I N 4.596 125.310 120.570 0.240 0.000 2.382 257 I HA 0.668 4.838 4.170 -0.000 0.000 0.285 257 I C 0.191 176.550 176.117 0.403 0.000 1.007 257 I CA -0.403 61.065 61.300 0.280 0.000 1.142 257 I CB 1.628 39.748 38.000 0.201 0.000 1.289 257 I HN 0.659 nan 8.210 nan 0.000 0.453 258 A N 7.136 130.170 122.820 0.355 0.000 2.337 258 A HA 0.910 5.230 4.320 -0.000 0.000 0.329 258 A C -1.056 176.710 177.584 0.303 0.000 1.146 258 A CA -0.315 51.906 52.037 0.306 0.000 0.800 258 A CB 1.128 20.201 19.000 0.122 0.000 1.220 258 A HN 0.780 nan 8.150 nan 0.000 0.472 259 Y N -0.654 119.693 120.300 0.078 0.000 2.925 259 Y HA 0.772 5.322 4.550 -0.000 0.000 0.349 259 Y C -1.709 174.195 175.900 0.007 0.000 1.342 259 Y CA -1.054 57.040 58.100 -0.010 0.000 1.093 259 Y CB 0.830 39.319 38.460 0.048 0.000 1.571 259 Y HN 0.571 nan 8.280 nan 0.000 0.438 260 D N -0.302 119.960 120.400 -0.229 0.000 2.648 260 D HA 0.547 5.187 4.640 -0.000 0.000 0.244 260 D C -1.581 174.753 176.300 0.056 0.000 1.244 260 D CA 0.165 54.004 54.000 -0.269 0.000 0.772 260 D CB 2.743 43.411 40.800 -0.221 0.000 1.379 260 D HN 0.979 nan 8.370 nan 0.000 0.428 261 T N -1.938 112.643 114.554 0.046 0.000 2.812 261 T HA 0.540 4.890 4.350 -0.000 0.000 0.294 261 T C 0.597 175.262 174.700 -0.059 0.000 1.159 261 T CA -0.602 61.541 62.100 0.072 0.000 1.008 261 T CB 1.696 70.673 68.868 0.181 0.000 1.289 261 T HN 0.328 nan 8.240 nan 0.000 0.514 262 M N -1.312 118.216 119.600 -0.120 0.000 2.740 262 M HA 0.342 4.822 4.480 -0.000 0.000 0.253 262 M C 0.443 176.368 176.300 -0.625 0.000 1.341 262 M CA 0.415 55.456 55.300 -0.432 0.000 1.176 262 M CB 0.683 32.985 32.600 -0.497 0.000 1.310 262 M HN 0.697 nan 8.290 nan 0.000 0.531 263 W N 0.083 121.435 121.300 0.086 0.000 2.499 263 W HA 0.461 5.121 4.660 -0.000 0.000 0.362 263 W C 0.361 176.930 176.519 0.083 0.000 0.945 263 W CA -0.356 57.038 57.345 0.082 0.000 1.721 263 W CB 0.837 30.352 29.460 0.093 0.000 1.156 263 W HN 0.015 nan 8.180 nan 0.000 0.547 264 L N -1.445 119.938 121.223 0.266 0.000 3.558 264 L HA -0.385 3.955 4.340 -0.000 0.000 0.422 264 L C 1.636 178.615 176.870 0.181 0.000 0.740 264 L CA 0.921 55.887 54.840 0.210 0.000 2.578 264 L CB -1.776 40.396 42.059 0.188 0.000 1.116 264 L HN -0.114 nan 8.230 nan 0.000 0.626 265 S N -0.563 115.254 115.700 0.196 0.000 2.368 265 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 265 S C 1.669 176.356 174.600 0.146 0.000 1.029 265 S CA 2.025 60.316 58.200 0.151 0.000 0.988 265 S CB -0.132 63.158 63.200 0.150 0.000 0.838 265 S HN 0.536 nan 8.310 nan 0.000 0.462 266 T N 1.667 116.329 114.554 0.179 0.000 2.915 266 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 266 T C 1.763 176.571 174.700 0.180 0.000 1.071 266 T CA 1.248 63.485 62.100 0.228 0.000 1.132 266 T CB -0.177 68.823 68.868 0.219 0.000 0.878 266 T HN 0.554 nan 8.240 nan 0.000 0.479 267 E N 1.023 121.297 120.200 0.123 0.000 2.107 267 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 267 E C 2.038 178.610 176.600 -0.047 0.000 0.982 267 E CA 0.886 57.249 56.400 -0.061 0.000 0.809 267 E CB 0.070 29.875 29.700 0.175 0.000 0.756 267 E HN 0.375 nan 8.360 nan 0.000 0.459 268 K N -0.160 120.263 120.400 0.039 0.000 2.148 268 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 268 K C 2.149 178.768 176.600 0.032 0.000 1.050 268 K CA 1.350 57.666 56.287 0.048 0.000 0.942 268 K CB -0.040 32.490 32.500 0.050 0.000 0.724 268 K HN 0.255 nan 8.250 nan 0.000 0.446 269 M N 0.121 119.721 119.600 0.001 0.000 2.156 269 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 269 M C 2.447 178.565 176.300 -0.303 0.000 1.067 269 M CA 1.302 56.545 55.300 -0.094 0.000 1.131 269 M CB -0.283 32.311 32.600 -0.010 0.000 1.368 269 M HN 0.185 nan 8.290 nan 0.000 0.416 270 A N -0.496 122.143 122.820 -0.302 0.000 1.940 270 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 270 A C 1.798 179.212 177.584 -0.285 0.000 1.176 270 A CA 2.204 53.982 52.037 -0.431 0.000 0.631 270 A CB -1.084 17.605 19.000 -0.519 0.000 0.814 270 A HN 0.551 nan 8.150 nan 0.000 0.446 271 H N -0.108 118.829 119.070 -0.222 0.000 2.293 271 H HA 0.022 4.578 4.556 0.000 0.000 0.300 271 H C 2.268 177.540 175.328 -0.093 0.000 1.082 271 H CA 2.087 58.061 56.048 -0.125 0.000 1.308 271 H CB -0.328 29.388 29.762 -0.076 0.000 1.375 271 H HN 0.393 nan 8.280 nan 0.000 0.495 272 A N 0.599 123.357 122.820 -0.103 0.000 1.865 272 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 272 A C 2.595 180.100 177.584 -0.131 0.000 1.191 272 A CA 1.765 53.765 52.037 -0.061 0.000 0.623 272 A CB -1.118 17.878 19.000 -0.008 0.000 0.826 272 A HN 0.480 nan 8.150 nan 0.000 0.444 273 L N -1.234 119.849 121.223 -0.233 0.000 2.079 273 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 273 L C 2.843 179.566 176.870 -0.245 0.000 1.081 273 L CA 1.929 56.604 54.840 -0.274 0.000 0.752 273 L CB -0.373 41.434 42.059 -0.422 0.000 0.896 273 L HN 0.646 nan 8.230 nan 0.000 0.433 274 M N -0.384 119.063 119.600 -0.255 0.000 2.099 274 M HA -0.224 4.256 4.480 -0.000 0.000 0.262 274 M C 1.710 177.884 176.300 -0.210 0.000 1.067 274 M CA 1.883 57.048 55.300 -0.224 0.000 1.124 274 M CB -0.160 32.292 32.600 -0.246 0.000 1.353 274 M HN 0.149 nan 8.290 nan 0.000 0.410 275 D N 0.261 120.528 120.400 -0.222 0.000 2.149 275 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 275 D C 1.947 178.190 176.300 -0.094 0.000 0.990 275 D CA 1.710 55.660 54.000 -0.083 0.000 0.839 275 D CB -0.662 40.166 40.800 0.047 0.000 0.948 275 D HN 0.627 nan 8.370 nan 0.000 0.460 276 G N 0.642 109.246 108.800 -0.328 0.000 2.418 276 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 276 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 276 G C 1.825 176.484 174.900 -0.401 0.000 1.158 276 G CA 0.184 44.814 45.100 -0.784 0.000 0.771 276 G HN 0.244 nan 8.290 nan 0.000 0.545 277 L N 0.120 121.189 121.223 -0.256 0.000 2.056 277 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 277 L C 2.984 179.781 176.870 -0.121 0.000 1.078 277 L CA 0.455 55.195 54.840 -0.166 0.000 0.749 277 L CB -0.263 41.718 42.059 -0.129 0.000 0.901 277 L HN 0.102 nan 8.230 nan 0.000 0.433 278 V N -0.299 119.550 119.914 -0.108 0.000 2.427 278 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 278 V C 2.667 178.732 176.094 -0.048 0.000 1.051 278 V CA 1.623 63.884 62.300 -0.065 0.000 1.048 278 V CB -0.692 31.100 31.823 -0.053 0.000 0.666 278 V HN 0.468 nan 8.190 nan 0.000 0.456 279 A N 0.589 123.377 122.820 -0.054 0.000 1.933 279 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 279 A C 2.186 179.744 177.584 -0.044 0.000 1.175 279 A CA 1.694 53.723 52.037 -0.014 0.000 0.628 279 A CB -0.955 18.071 19.000 0.044 0.000 0.814 279 A HN 0.564 nan 8.150 nan 0.000 0.444 280 G N -1.597 107.147 108.800 -0.094 0.000 3.155 280 G HA2 0.375 4.335 3.960 -0.000 0.000 0.213 280 G HA3 0.375 4.335 3.960 -0.000 0.000 0.213 280 G C 1.047 175.918 174.900 -0.048 0.000 1.196 280 G CA 0.483 45.537 45.100 -0.075 0.000 0.846 280 G HN 1.635 nan 8.290 nan 0.000 0.516 281 G N -1.614 107.164 108.800 -0.037 0.000 2.160 281 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 281 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 281 G C 0.210 175.096 174.900 -0.024 0.000 1.022 281 G CA 0.101 45.186 45.100 -0.024 0.000 0.741 281 G HN 0.657 nan 8.290 nan 0.000 0.508 282 C N 0.099 119.379 119.300 -0.034 0.000 2.411 282 C HA 0.705 5.165 4.460 -0.000 0.000 0.330 282 C C 0.718 175.693 174.990 -0.025 0.000 1.224 282 C CA -0.719 58.282 59.018 -0.029 0.000 1.770 282 C CB 1.266 28.981 27.740 -0.042 0.000 2.297 282 C HN 0.645 nan 8.230 nan 0.000 0.507 283 E N 2.641 122.833 120.200 -0.013 0.000 2.331 283 E HA 0.549 4.899 4.350 -0.000 0.000 0.272 283 E C -1.250 175.343 176.600 -0.012 0.000 1.036 283 E CA -0.182 56.212 56.400 -0.009 0.000 0.864 283 E CB 0.858 30.560 29.700 0.003 0.000 1.035 283 E HN 0.532 nan 8.360 nan 0.000 0.408 284 V N 4.691 124.591 119.914 -0.022 0.000 2.656 284 V HA 0.392 4.512 4.120 -0.000 0.000 0.307 284 V C -0.640 175.428 176.094 -0.044 0.000 1.051 284 V CA -0.994 61.290 62.300 -0.026 0.000 0.893 284 V CB 2.023 33.817 31.823 -0.048 0.000 0.999 284 V HN 0.625 nan 8.190 nan 0.000 0.426 285 K N 4.419 124.798 120.400 -0.036 0.000 2.358 285 K HA 0.580 4.900 4.320 -0.000 0.000 0.260 285 K C -1.201 175.290 176.600 -0.182 0.000 0.956 285 K CA -0.396 55.800 56.287 -0.153 0.000 0.834 285 K CB 2.582 35.053 32.500 -0.049 0.000 1.102 285 K HN 0.594 nan 8.250 nan 0.000 0.431 286 L N 3.861 124.905 121.223 -0.299 0.000 2.313 286 L HA 0.518 4.858 4.340 -0.000 0.000 0.283 286 L C -1.397 175.332 176.870 -0.234 0.000 1.013 286 L CA -0.789 53.989 54.840 -0.104 0.000 0.816 286 L CB 0.512 42.573 42.059 0.003 0.000 1.236 286 L HN 0.416 nan 8.230 nan 0.000 0.419 287 F N 4.283 124.342 119.950 0.180 0.000 2.460 287 F HA 0.364 4.891 4.527 -0.000 0.000 0.341 287 F C 0.083 175.878 175.800 -0.009 0.000 1.130 287 F CA -0.716 57.338 58.000 0.089 0.000 0.962 287 F CB 1.564 40.588 39.000 0.040 0.000 1.171 287 F HN 0.318 nan 8.300 nan 0.000 0.436 288 K N 4.582 125.013 120.400 0.052 0.000 2.292 288 K HA 0.284 4.604 4.320 -0.000 0.000 0.290 288 K C 0.826 177.330 176.600 -0.160 0.000 1.083 288 K CA -0.169 55.909 56.287 -0.349 0.000 0.918 288 K CB 0.513 32.880 32.500 -0.222 0.000 1.089 288 K HN 0.827 nan 8.250 nan 0.000 0.473 289 L N 2.651 123.750 121.223 -0.208 0.000 2.129 289 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 289 L C 2.037 178.852 176.870 -0.092 0.000 1.087 289 L CA 1.583 56.354 54.840 -0.116 0.000 0.757 289 L CB -0.370 41.612 42.059 -0.128 0.000 0.896 289 L HN 0.722 nan 8.230 nan 0.000 0.434 290 S N -2.183 113.450 115.700 -0.111 0.000 2.607 290 S HA 0.020 4.489 4.470 -0.000 0.000 0.224 290 S C 1.095 175.667 174.600 -0.046 0.000 0.969 290 S CA 0.134 58.287 58.200 -0.078 0.000 0.927 290 S CB 0.438 63.585 63.200 -0.089 0.000 0.772 290 S HN 0.188 nan 8.310 nan 0.000 0.533 291 V N 0.459 120.354 119.914 -0.031 0.000 3.372 291 V HA 0.357 4.477 4.120 -0.000 0.000 0.304 291 V C -0.121 175.996 176.094 0.038 0.000 1.530 291 V CA -0.046 62.254 62.300 0.001 0.000 1.080 291 V CB 0.667 32.487 31.823 -0.005 0.000 0.929 291 V HN 0.433 nan 8.190 nan 0.000 0.455 292 S N 0.240 115.967 115.700 0.044 0.000 2.599 292 S HA 0.517 4.987 4.470 -0.000 0.000 0.294 292 S C -1.104 173.512 174.600 0.027 0.000 1.094 292 S CA -0.496 57.759 58.200 0.091 0.000 0.931 292 S CB 2.359 65.681 63.200 0.204 0.000 1.093 292 S HN 0.359 nan 8.310 nan 0.000 0.488 293 D N 0.639 121.058 120.400 0.032 0.000 2.313 293 D HA 0.207 4.847 4.640 -0.000 0.000 0.239 293 D C 1.134 177.360 176.300 -0.123 0.000 1.142 293 D CA -0.405 53.596 54.000 0.003 0.000 0.847 293 D CB 0.599 41.464 40.800 0.107 0.000 1.082 293 D HN 0.441 nan 8.370 nan 0.000 0.480 294 R N 3.447 123.868 120.500 -0.132 0.000 2.133 294 R HA -0.200 4.140 4.340 -0.000 0.000 0.247 294 R C 1.037 177.189 176.300 -0.246 0.000 1.151 294 R CA 1.413 57.398 56.100 -0.192 0.000 0.971 294 R CB 0.043 30.260 30.300 -0.139 0.000 0.866 294 R HN 0.556 nan 8.270 nan 0.000 0.447 295 N N 0.426 118.970 118.700 -0.261 0.000 2.216 295 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 295 N C 1.073 176.389 175.510 -0.323 0.000 1.017 295 N CA 1.117 53.942 53.050 -0.375 0.000 0.861 295 N CB -0.214 37.902 38.487 -0.618 0.000 0.986 295 N HN 0.270 nan 8.380 nan 0.000 0.428 296 D N 0.786 121.041 120.400 -0.241 0.000 2.144 296 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 296 D C 2.122 178.256 176.300 -0.277 0.000 0.978 296 D CA 0.430 54.342 54.000 -0.146 0.000 0.833 296 D CB -0.002 40.809 40.800 0.020 0.000 0.961 296 D HN -0.006 nan 8.370 nan 0.000 0.470 297 V N 1.589 121.188 119.914 -0.526 0.000 2.307 297 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 297 V C 2.506 178.355 176.094 -0.407 0.000 1.045 297 V CA 0.883 62.674 62.300 -0.848 0.000 1.024 297 V CB -0.201 31.103 31.823 -0.866 0.000 0.651 297 V HN 0.174 nan 8.190 nan 0.000 0.449 298 I N 0.480 120.871 120.570 -0.299 0.000 2.208 298 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 298 I C 2.485 178.498 176.117 -0.174 0.000 1.097 298 I CA 1.966 63.141 61.300 -0.208 0.000 1.363 298 I CB -1.160 36.717 38.000 -0.204 0.000 1.051 298 I HN 0.436 nan 8.210 nan 0.000 0.413 299 K N 0.858 121.149 120.400 -0.182 0.000 2.103 299 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 299 K C 1.845 178.386 176.600 -0.098 0.000 1.048 299 K CA 1.379 57.577 56.287 -0.148 0.000 0.930 299 K CB 0.093 32.522 32.500 -0.119 0.000 0.716 299 K HN 0.190 nan 8.250 nan 0.000 0.444 300 E N 0.713 120.886 120.200 -0.044 0.000 2.152 300 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 300 E C 1.966 178.579 176.600 0.022 0.000 0.983 300 E CA 0.801 57.228 56.400 0.044 0.000 0.818 300 E CB -0.033 29.789 29.700 0.203 0.000 0.758 300 E HN 0.480 nan 8.360 nan 0.000 0.467 301 I N 0.763 121.319 120.570 -0.023 0.000 2.546 301 I HA -0.220 3.950 4.170 -0.000 0.000 0.255 301 I C 2.339 178.438 176.117 -0.030 0.000 1.163 301 I CA 0.197 61.486 61.300 -0.018 0.000 1.457 301 I CB -0.174 37.800 38.000 -0.043 0.000 1.092 301 I HN 0.087 nan 8.210 nan 0.000 0.434 302 L N 1.133 122.313 121.223 -0.072 0.000 2.043 302 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 302 L C 1.661 178.511 176.870 -0.032 0.000 1.075 302 L CA 2.156 56.937 54.840 -0.099 0.000 0.752 302 L CB -0.603 41.298 42.059 -0.263 0.000 0.891 302 L HN 0.151 nan 8.230 nan 0.000 0.432 303 D N -0.506 119.891 120.400 -0.004 0.000 2.346 303 D HA 0.220 4.860 4.640 -0.000 0.000 0.206 303 D C 0.824 177.153 176.300 0.049 0.000 1.001 303 D CA 0.770 54.804 54.000 0.057 0.000 0.871 303 D CB -0.039 40.808 40.800 0.078 0.000 0.943 303 D HN 0.450 nan 8.370 nan 0.000 0.518 304 A N 0.206 123.048 122.820 0.036 0.000 2.407 304 A HA 0.285 4.605 4.320 -0.000 0.000 0.248 304 A C 1.090 178.692 177.584 0.031 0.000 1.082 304 A CA -0.092 51.967 52.037 0.037 0.000 0.785 304 A CB 0.522 19.548 19.000 0.044 0.000 1.020 304 A HN 0.061 nan 8.150 nan 0.000 0.489 305 R N 0.294 120.810 120.500 0.027 0.000 2.308 305 R HA 0.338 4.678 4.340 -0.000 0.000 0.202 305 R C 0.186 176.498 176.300 0.019 0.000 0.898 305 R CA 0.777 56.890 56.100 0.021 0.000 1.046 305 R CB 0.537 30.847 30.300 0.017 0.000 1.026 305 R HN 0.744 nan 8.270 nan 0.000 0.512 306 A N 0.665 123.499 122.820 0.023 0.000 2.414 306 A HA 0.618 4.938 4.320 -0.000 0.000 0.306 306 A C -1.064 176.545 177.584 0.041 0.000 1.054 306 A CA -0.510 51.542 52.037 0.025 0.000 0.724 306 A CB 1.983 20.992 19.000 0.015 0.000 1.267 306 A HN -0.033 nan 8.150 nan 0.000 0.418 307 V N 3.919 123.861 119.914 0.047 0.000 2.447 307 V HA 0.358 4.478 4.120 -0.000 0.000 0.292 307 V C -0.779 175.369 176.094 0.090 0.000 1.021 307 V CA -0.421 61.917 62.300 0.064 0.000 0.850 307 V CB 1.264 33.113 31.823 0.042 0.000 1.005 307 V HN 0.745 nan 8.190 nan 0.000 0.426 308 L N 5.622 126.927 121.223 0.137 0.000 2.295 308 L HA 0.698 5.038 4.340 -0.000 0.000 0.285 308 L C -0.415 176.620 176.870 0.275 0.000 1.035 308 L CA -0.545 54.428 54.840 0.222 0.000 0.806 308 L CB 1.754 43.956 42.059 0.238 0.000 1.214 308 L HN 0.338 nan 8.230 nan 0.000 0.426 309 V N 1.783 121.811 119.914 0.190 0.000 2.588 309 V HA 0.830 4.950 4.120 -0.000 0.000 0.304 309 V C 0.366 176.237 176.094 -0.372 0.000 1.042 309 V CA -0.506 61.800 62.300 0.010 0.000 0.877 309 V CB 1.925 33.734 31.823 -0.024 0.000 0.996 309 V HN 0.941 nan 8.190 nan 0.000 0.425 310 G N 1.795 110.186 108.800 -0.682 0.000 2.574 310 G HA2 0.756 4.716 3.960 -0.000 0.000 0.299 310 G HA3 0.756 4.716 3.960 -0.000 0.000 0.299 310 G C -1.052 173.551 174.900 -0.495 0.000 1.298 310 G CA -0.594 43.708 45.100 -1.330 0.000 0.952 310 G HN 0.917 nan 8.290 nan 0.000 0.477 311 S N 0.697 116.178 115.700 -0.365 0.000 2.580 311 S HA 0.688 5.158 4.470 -0.000 0.000 0.281 311 S C -3.103 171.448 174.600 -0.082 0.000 1.129 311 S CA -0.638 57.475 58.200 -0.145 0.000 0.862 311 S CB 2.060 65.183 63.200 -0.129 0.000 1.090 311 S HN 0.335 nan 8.310 nan 0.000 0.451 312 P HA 0.390 nan 4.420 nan 0.000 0.293 312 P C -0.861 176.412 177.300 -0.044 0.000 1.304 312 P CA -0.262 62.832 63.100 -0.009 0.000 0.767 312 P CB 0.500 32.211 31.700 0.017 0.000 1.247 313 T N -1.823 112.691 114.554 -0.067 0.000 2.807 313 T HA 0.753 5.103 4.350 -0.000 0.000 0.279 313 T C -0.569 174.052 174.700 -0.132 0.000 0.993 313 T CA -0.593 61.441 62.100 -0.109 0.000 0.970 313 T CB -0.298 68.480 68.868 -0.149 0.000 0.950 313 T HN 0.109 nan 8.240 nan 0.000 0.441 314 I N 2.015 122.530 120.570 -0.091 0.000 2.509 314 I HA 0.467 4.637 4.170 -0.000 0.000 0.293 314 I C 0.102 176.195 176.117 -0.039 0.000 1.020 314 I CA -1.013 60.255 61.300 -0.053 0.000 1.088 314 I CB 1.427 39.416 38.000 -0.019 0.000 1.267 314 I HN 0.627 nan 8.210 nan 0.000 0.430 315 N N 5.404 124.106 118.700 0.004 0.000 2.698 315 N HA -0.274 4.466 4.740 -0.000 0.000 0.258 315 N C -0.130 175.378 175.510 -0.004 0.000 0.978 315 N CA 1.067 54.138 53.050 0.035 0.000 0.777 315 N CB -1.048 37.463 38.487 0.041 0.000 0.907 315 N HN 0.923 nan 8.380 nan 0.000 0.543 316 N N -2.325 116.344 118.700 -0.051 0.000 2.815 316 N HA -0.201 4.539 4.740 -0.000 0.000 0.247 316 N C -0.321 175.150 175.510 -0.064 0.000 1.030 316 N CA 1.630 54.640 53.050 -0.067 0.000 0.881 316 N CB -0.540 37.933 38.487 -0.023 0.000 1.134 316 N HN 0.627 nan 8.380 nan 0.000 0.582 317 D N 0.048 120.413 120.400 -0.059 0.000 2.654 317 D HA 0.547 5.187 4.640 -0.000 0.000 0.255 317 D C 0.439 176.702 176.300 -0.062 0.000 1.101 317 D CA -0.590 53.378 54.000 -0.053 0.000 1.116 317 D CB 1.876 42.655 40.800 -0.036 0.000 1.348 317 D HN 0.077 nan 8.370 nan 0.000 0.609 318 I N -1.286 119.249 120.570 -0.058 0.000 3.110 318 I HA 0.336 4.506 4.170 -0.000 0.000 0.314 318 I C -0.131 175.951 176.117 -0.059 0.000 1.020 318 I CA -0.798 60.464 61.300 -0.064 0.000 1.169 318 I CB 0.590 38.550 38.000 -0.066 0.000 1.437 318 I HN 0.104 nan 8.210 nan 0.000 0.595 319 L N 4.032 125.217 121.223 -0.063 0.000 2.410 319 L HA 0.292 4.632 4.340 -0.000 0.000 0.273 319 L C -1.707 175.126 176.870 -0.061 0.000 1.144 319 L CA -1.625 53.178 54.840 -0.061 0.000 0.863 319 L CB 0.248 42.266 42.059 -0.070 0.000 1.140 319 L HN 0.460 nan 8.230 nan 0.000 0.463 320 P HA -0.197 nan 4.420 nan 0.000 0.217 320 P C 1.467 178.732 177.300 -0.058 0.000 1.148 320 P CA 1.126 64.196 63.100 -0.051 0.000 0.834 320 P CB 0.117 31.791 31.700 -0.043 0.000 0.783 321 V N -1.730 118.144 119.914 -0.067 0.000 2.759 321 V HA -0.134 3.986 4.120 -0.000 0.000 0.256 321 V C 2.147 178.193 176.094 -0.080 0.000 1.080 321 V CA 1.412 63.668 62.300 -0.074 0.000 1.101 321 V CB -1.195 30.576 31.823 -0.087 0.000 0.698 321 V HN 0.014 nan 8.190 nan 0.000 0.477 322 V N -0.258 119.608 119.914 -0.080 0.000 3.235 322 V HA -0.077 4.043 4.120 -0.000 0.000 0.259 322 V C 2.429 178.480 176.094 -0.070 0.000 1.133 322 V CA 1.403 63.654 62.300 -0.081 0.000 1.128 322 V CB -0.032 31.739 31.823 -0.087 0.000 0.757 322 V HN 0.541 nan 8.190 nan 0.000 0.469 323 S N 0.797 116.459 115.700 -0.063 0.000 2.359 323 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 323 S C -0.049 174.518 174.600 -0.054 0.000 1.035 323 S CA 1.885 60.052 58.200 -0.055 0.000 1.018 323 S CB -1.226 61.945 63.200 -0.048 0.000 0.876 323 S HN 0.492 nan 8.310 nan 0.000 0.448 324 P HA -0.119 nan 4.420 nan 0.000 0.215 324 P C 1.669 178.929 177.300 -0.066 0.000 1.157 324 P CA 0.821 63.886 63.100 -0.059 0.000 0.874 324 P CB -0.109 31.553 31.700 -0.064 0.000 0.790 325 L N -1.025 120.152 121.223 -0.076 0.000 2.046 325 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 325 L C 2.152 178.981 176.870 -0.069 0.000 1.077 325 L CA 1.856 56.646 54.840 -0.084 0.000 0.747 325 L CB -0.965 41.038 42.059 -0.094 0.000 0.896 325 L HN 0.012 nan 8.230 nan 0.000 0.432 326 L N -0.496 120.692 121.223 -0.059 0.000 2.005 326 L HA -0.244 4.096 4.340 -0.000 0.000 0.207 326 L C 2.297 179.141 176.870 -0.044 0.000 1.072 326 L CA 1.477 56.288 54.840 -0.049 0.000 0.744 326 L CB -0.743 41.288 42.059 -0.047 0.000 0.895 326 L HN 0.243 nan 8.230 nan 0.000 0.433 327 D N -0.370 120.005 120.400 -0.042 0.000 2.263 327 D HA -0.196 4.444 4.640 -0.000 0.000 0.208 327 D C 1.571 177.849 176.300 -0.037 0.000 0.971 327 D CA 1.206 55.184 54.000 -0.035 0.000 0.867 327 D CB -0.053 40.729 40.800 -0.031 0.000 0.929 327 D HN 0.313 nan 8.370 nan 0.000 0.492 328 D N -0.099 120.272 120.400 -0.047 0.000 2.249 328 D HA 0.003 4.643 4.640 -0.000 0.000 0.205 328 D C 2.211 178.475 176.300 -0.061 0.000 0.962 328 D CA 0.251 54.219 54.000 -0.054 0.000 0.860 328 D CB 0.119 40.879 40.800 -0.066 0.000 0.955 328 D HN 0.144 nan 8.370 nan 0.000 0.505 329 L N -0.535 120.653 121.223 -0.058 0.000 2.131 329 L HA -0.051 4.289 4.340 -0.000 0.000 0.206 329 L C 2.392 179.233 176.870 -0.047 0.000 1.087 329 L CA 0.320 55.126 54.840 -0.056 0.000 0.767 329 L CB -0.137 41.893 42.059 -0.048 0.000 0.917 329 L HN -0.026 nan 8.230 nan 0.000 0.441 330 V N 0.266 120.157 119.914 -0.038 0.000 2.295 330 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 330 V C 2.611 178.687 176.094 -0.031 0.000 1.049 330 V CA 2.113 64.395 62.300 -0.029 0.000 1.024 330 V CB -1.300 30.509 31.823 -0.023 0.000 0.648 330 V HN 0.557 nan 8.190 nan 0.000 0.447 331 G N -0.580 108.200 108.800 -0.034 0.000 2.408 331 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 331 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 331 G C 1.543 176.402 174.900 -0.068 0.000 1.150 331 G CA 0.541 45.621 45.100 -0.033 0.000 0.776 331 G HN 0.459 nan 8.290 nan 0.000 0.542 332 L N -0.653 120.518 121.223 -0.088 0.000 2.376 332 L HA 0.107 4.447 4.340 -0.000 0.000 0.219 332 L C 0.749 177.538 176.870 -0.134 0.000 1.133 332 L CA -0.133 54.625 54.840 -0.137 0.000 0.816 332 L CB -0.140 41.843 42.059 -0.125 0.000 0.933 332 L HN 0.092 nan 8.230 nan 0.000 0.449 333 R N -0.934 119.515 120.500 -0.083 0.000 3.022 333 R HA -0.138 4.202 4.340 -0.000 0.000 0.248 333 R C -2.306 173.965 176.300 -0.050 0.000 0.874 333 R CA 0.023 56.089 56.100 -0.057 0.000 0.626 333 R CB -2.247 28.024 30.300 -0.047 0.000 1.255 333 R HN 0.202 nan 8.270 nan 0.000 0.496 334 P HA 0.008 nan 4.420 nan 0.000 0.265 334 P C 0.168 177.465 177.300 -0.004 0.000 1.193 334 P CA 0.218 63.304 63.100 -0.024 0.000 0.765 334 P CB 0.596 32.283 31.700 -0.022 0.000 0.823 335 K N 3.962 124.369 120.400 0.012 0.000 2.227 335 K HA 0.164 4.484 4.320 -0.000 0.000 0.280 335 K C 0.077 176.692 176.600 0.026 0.000 1.041 335 K CA -0.376 55.926 56.287 0.025 0.000 0.905 335 K CB -0.074 32.452 32.500 0.043 0.000 1.068 335 K HN 0.410 nan 8.250 nan 0.000 0.470 336 N N 3.338 122.052 118.700 0.022 0.000 2.681 336 N HA -0.148 4.592 4.740 -0.000 0.000 0.259 336 N C -1.807 173.715 175.510 0.019 0.000 1.066 336 N CA 0.900 53.963 53.050 0.021 0.000 0.717 336 N CB -0.385 38.118 38.487 0.026 0.000 0.885 336 N HN 0.547 nan 8.380 nan 0.000 0.547 337 K N 0.200 120.609 120.400 0.015 0.000 2.316 337 K HA 0.608 4.928 4.320 -0.000 0.000 0.251 337 K C -0.314 176.294 176.600 0.014 0.000 0.934 337 K CA -0.831 55.465 56.287 0.015 0.000 0.802 337 K CB 2.165 34.673 32.500 0.013 0.000 1.171 337 K HN 0.032 nan 8.250 nan 0.000 0.426 338 V N 0.819 120.742 119.914 0.015 0.000 2.612 338 V HA 0.761 4.880 4.120 -0.000 0.000 0.301 338 V C 0.582 176.688 176.094 0.020 0.000 1.046 338 V CA -0.432 61.876 62.300 0.014 0.000 0.946 338 V CB 1.798 33.627 31.823 0.009 0.000 1.003 338 V HN 0.974 nan 8.190 nan 0.000 0.459 339 G N 2.191 111.005 108.800 0.024 0.000 2.788 339 G HA2 0.770 4.730 3.960 -0.000 0.000 0.293 339 G HA3 0.770 4.730 3.960 -0.000 0.000 0.293 339 G C -2.027 172.901 174.900 0.048 0.000 1.392 339 G CA -0.611 44.512 45.100 0.038 0.000 0.810 339 G HN 0.791 nan 8.290 nan 0.000 0.508 340 L N -0.938 120.332 121.223 0.078 0.000 2.643 340 L HA 0.798 5.138 4.340 -0.000 0.000 0.256 340 L C -0.741 176.229 176.870 0.166 0.000 0.931 340 L CA -0.317 54.584 54.840 0.103 0.000 0.895 340 L CB 1.660 43.775 42.059 0.094 0.000 1.430 340 L HN 1.346 nan 8.230 nan 0.000 0.419 341 A N 3.164 126.074 122.820 0.149 0.000 2.337 341 A HA 0.977 5.297 4.320 -0.000 0.000 0.331 341 A C -1.160 176.565 177.584 0.235 0.000 1.137 341 A CA -0.234 51.876 52.037 0.122 0.000 0.807 341 A CB 0.955 19.973 19.000 0.029 0.000 1.250 341 A HN 1.192 nan 8.150 nan 0.000 0.468 342 F N -1.230 118.737 119.950 0.028 0.000 2.741 342 F HA 0.883 5.410 4.527 -0.000 0.000 0.313 342 F C -0.071 175.754 175.800 0.042 0.000 1.153 342 F CA -0.285 57.733 58.000 0.030 0.000 0.931 342 F CB 1.097 40.108 39.000 0.019 0.000 1.335 342 F HN 1.491 nan 8.300 nan 0.000 0.460 343 G N -0.044 108.889 108.800 0.221 0.000 2.347 343 G HA2 0.623 4.583 3.960 -0.000 0.000 0.303 343 G HA3 0.623 4.583 3.960 -0.000 0.000 0.303 343 G C -2.056 172.920 174.900 0.126 0.000 1.481 343 G CA -0.281 44.880 45.100 0.102 0.000 0.914 343 G HN 1.451 nan 8.290 nan 0.000 0.638 344 A N -0.517 122.350 122.820 0.079 0.000 2.247 344 A HA 1.097 5.417 4.320 -0.000 0.000 0.313 344 A C -0.493 177.079 177.584 -0.019 0.000 1.109 344 A CA -0.004 52.026 52.037 -0.013 0.000 0.890 344 A CB 1.148 20.146 19.000 -0.003 0.000 1.239 344 A HN 2.317 nan 8.150 nan 0.000 0.506 345 Y N -4.708 115.489 120.300 -0.171 0.000 2.702 345 Y HA 0.588 5.138 4.550 -0.000 0.000 0.336 345 Y C 0.372 175.907 175.900 -0.608 0.000 1.203 345 Y CA -0.452 57.436 58.100 -0.352 0.000 1.072 345 Y CB 0.685 38.942 38.460 -0.338 0.000 1.327 345 Y HN 0.751 nan 8.280 nan 0.000 0.456 346 G N -0.524 107.838 108.800 -0.730 0.000 2.673 346 G HA2 0.259 4.219 3.960 -0.000 0.000 0.208 346 G HA3 0.259 4.219 3.960 -0.000 0.000 0.208 346 G C 0.135 174.666 174.900 -0.614 0.000 1.128 346 G CA 0.519 44.793 45.100 -1.376 0.000 0.805 346 G HN 0.999 nan 8.290 nan 0.000 0.526 347 W N -2.332 118.876 121.300 -0.153 0.000 5.456 347 W HA 0.370 5.030 4.660 -0.000 0.000 0.165 347 W C 1.900 178.396 176.519 -0.039 0.000 2.732 347 W CA 0.660 57.980 57.345 -0.042 0.000 1.988 347 W CB -0.175 29.271 29.460 -0.022 0.000 0.907 347 W HN -0.034 nan 8.180 nan 0.000 1.066 348 G N 0.769 109.493 108.800 -0.127 0.000 2.492 348 G HA2 0.391 4.351 3.960 -0.000 0.000 0.214 348 G HA3 0.391 4.351 3.960 -0.000 0.000 0.214 348 G C 0.989 175.641 174.900 -0.413 0.000 1.147 348 G CA 1.269 46.279 45.100 -0.151 0.000 0.809 348 G HN 1.093 nan 8.290 nan 0.000 0.533 349 G N -1.545 106.946 108.800 -0.515 0.000 2.698 349 G HA2 0.389 4.349 3.960 -0.000 0.000 0.225 349 G HA3 0.389 4.349 3.960 -0.000 0.000 0.225 349 G C 0.716 175.439 174.900 -0.295 0.000 1.345 349 G CA 0.515 45.315 45.100 -0.501 0.000 0.871 349 G HN 1.736 nan 8.290 nan 0.000 0.540 350 G N -3.205 105.463 108.800 -0.220 0.000 3.302 350 G HA2 0.382 4.342 3.960 -0.000 0.000 0.216 350 G HA3 0.382 4.342 3.960 -0.000 0.000 0.216 350 G C 1.539 176.375 174.900 -0.106 0.000 1.008 350 G CA 1.405 46.419 45.100 -0.144 0.000 0.852 350 G HN 2.296 nan 8.290 nan 0.000 0.485 351 A N 0.329 123.087 122.820 -0.103 0.000 2.014 351 A HA 0.196 4.516 4.320 -0.000 0.000 0.218 351 A C 2.047 179.590 177.584 -0.069 0.000 1.163 351 A CA 2.355 54.345 52.037 -0.080 0.000 0.652 351 A CB -0.262 18.692 19.000 -0.077 0.000 0.808 351 A HN 0.491 nan 8.150 nan 0.000 0.449 352 Q N 0.153 119.914 119.800 -0.065 0.000 2.124 352 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 352 Q C 1.921 177.895 176.000 -0.043 0.000 0.977 352 Q CA 1.677 57.454 55.803 -0.044 0.000 0.850 352 Q CB -0.068 28.651 28.738 -0.031 0.000 0.901 352 Q HN 0.452 nan 8.270 nan 0.000 0.429 353 K N 0.245 120.612 120.400 -0.054 0.000 2.009 353 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 353 K C 2.116 178.693 176.600 -0.039 0.000 1.049 353 K CA 1.590 57.849 56.287 -0.046 0.000 0.929 353 K CB -0.617 31.851 32.500 -0.052 0.000 0.714 353 K HN 0.359 nan 8.250 nan 0.000 0.440 354 I N 1.256 121.799 120.570 -0.045 0.000 2.163 354 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 354 I C 2.466 178.559 176.117 -0.040 0.000 1.085 354 I CA 1.172 62.447 61.300 -0.042 0.000 1.347 354 I CB -0.446 37.526 38.000 -0.047 0.000 1.044 354 I HN 0.060 nan 8.210 nan 0.000 0.408 355 L N 0.414 121.610 121.223 -0.046 0.000 2.017 355 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 355 L C 2.573 179.427 176.870 -0.028 0.000 1.073 355 L CA 1.669 56.482 54.840 -0.045 0.000 0.745 355 L CB -0.585 41.438 42.059 -0.060 0.000 0.894 355 L HN 0.245 nan 8.230 nan 0.000 0.432 356 E N -0.401 119.787 120.200 -0.021 0.000 2.106 356 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 356 E C 2.056 178.649 176.600 -0.012 0.000 0.984 356 E CA 1.160 57.554 56.400 -0.010 0.000 0.806 356 E CB -0.039 29.657 29.700 -0.006 0.000 0.750 356 E HN 0.443 nan 8.360 nan 0.000 0.458 357 E N 1.219 121.408 120.200 -0.018 0.000 2.023 357 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 357 E C 2.078 178.669 176.600 -0.016 0.000 1.003 357 E CA 1.017 57.407 56.400 -0.017 0.000 0.809 357 E CB 0.081 29.769 29.700 -0.020 0.000 0.755 357 E HN 0.078 nan 8.360 nan 0.000 0.449 358 R N 0.219 120.706 120.500 -0.021 0.000 2.120 358 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 358 R C 2.603 178.892 176.300 -0.018 0.000 1.123 358 R CA 0.812 56.899 56.100 -0.022 0.000 0.975 358 R CB -0.551 29.732 30.300 -0.029 0.000 0.866 358 R HN 0.364 nan 8.270 nan 0.000 0.446 359 L N 0.577 121.791 121.223 -0.015 0.000 2.093 359 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 359 L C 2.267 179.134 176.870 -0.005 0.000 1.085 359 L CA 1.381 56.216 54.840 -0.008 0.000 0.755 359 L CB -0.164 41.895 42.059 -0.001 0.000 0.904 359 L HN 0.075 nan 8.230 nan 0.000 0.435 360 K N -0.284 120.113 120.400 -0.005 0.000 2.103 360 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 360 K C 2.118 178.716 176.600 -0.005 0.000 1.052 360 K CA 1.159 57.444 56.287 -0.003 0.000 0.945 360 K CB -0.234 32.264 32.500 -0.003 0.000 0.722 360 K HN 0.246 nan 8.250 nan 0.000 0.443 361 A N 0.845 123.660 122.820 -0.008 0.000 2.024 361 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 361 A C 2.028 179.606 177.584 -0.009 0.000 1.164 361 A CA 1.818 53.850 52.037 -0.009 0.000 0.643 361 A CB -0.513 18.480 19.000 -0.012 0.000 0.806 361 A HN 0.308 nan 8.150 nan 0.000 0.451 362 A N -0.667 122.147 122.820 -0.011 0.000 2.337 362 A HA 0.345 4.665 4.320 -0.000 0.000 0.227 362 A C 0.742 178.320 177.584 -0.009 0.000 1.259 362 A CA 0.422 52.450 52.037 -0.015 0.000 0.870 362 A CB -0.527 18.461 19.000 -0.020 0.000 0.927 362 A HN 0.524 nan 8.150 nan 0.000 0.497 363 K N -0.881 119.516 120.400 -0.004 0.000 3.150 363 K HA -0.184 4.136 4.320 -0.000 0.000 0.267 363 K C -0.638 175.963 176.600 0.002 0.000 1.028 363 K CA 0.790 57.078 56.287 0.001 0.000 0.753 363 K CB -2.143 30.359 32.500 0.003 0.000 1.288 363 K HN 0.520 nan 8.250 nan 0.000 0.473 364 I N 1.485 122.056 120.570 0.002 0.000 2.339 364 I HA 0.044 4.214 4.170 -0.000 0.000 0.290 364 I C 0.711 176.833 176.117 0.009 0.000 0.994 364 I CA -0.429 60.875 61.300 0.006 0.000 1.191 364 I CB 1.171 39.175 38.000 0.006 0.000 1.343 364 I HN 0.164 nan 8.210 nan 0.000 0.458 365 E N 8.049 128.255 120.200 0.010 0.000 2.220 365 E HA 0.140 4.490 4.350 -0.000 0.000 0.272 365 E C -0.753 175.854 176.600 0.012 0.000 1.099 365 E CA -0.513 55.893 56.400 0.010 0.000 0.907 365 E CB 0.558 30.263 29.700 0.009 0.000 1.022 365 E HN 0.528 nan 8.360 nan 0.000 0.428 366 L N 5.921 127.152 121.223 0.013 0.000 2.513 366 L HA -0.038 4.302 4.340 -0.000 0.000 0.272 366 L C 1.515 178.394 176.870 0.015 0.000 1.187 366 L CA -0.362 54.489 54.840 0.017 0.000 0.895 366 L CB 0.290 42.359 42.059 0.018 0.000 1.147 366 L HN 0.697 nan 8.230 nan 0.000 0.483 367 I N 3.567 124.146 120.570 0.016 0.000 3.444 367 I HA 0.063 4.233 4.170 -0.000 0.000 0.287 367 I C 0.800 176.922 176.117 0.010 0.000 1.302 367 I CA 0.504 61.810 61.300 0.009 0.000 1.368 367 I CB -0.844 37.157 38.000 0.003 0.000 1.048 367 I HN 0.703 nan 8.210 nan 0.000 0.487 368 A N 0.682 123.511 122.820 0.016 0.000 2.333 368 A HA 0.244 4.564 4.320 -0.000 0.000 0.298 368 A C -0.077 177.519 177.584 0.020 0.000 1.239 368 A CA -0.691 51.355 52.037 0.016 0.000 0.896 368 A CB 0.009 19.019 19.000 0.017 0.000 1.421 368 A HN 0.076 nan 8.150 nan 0.000 0.433 369 E N 2.203 122.412 120.200 0.015 0.000 2.481 369 E HA 0.252 4.602 4.350 -0.000 0.000 0.263 369 E C -2.060 174.550 176.600 0.015 0.000 0.992 369 E CA 0.169 56.576 56.400 0.013 0.000 0.938 369 E CB -0.031 29.673 29.700 0.007 0.000 0.933 369 E HN 0.487 nan 8.360 nan 0.000 0.453 370 P HA -0.114 nan 4.420 nan 0.000 0.014 370 P C -0.196 177.125 177.300 0.035 0.000 0.585 370 P CA 1.034 64.145 63.100 0.019 0.000 1.035 370 P CB -0.835 30.873 31.700 0.014 0.000 1.909 371 G N 2.253 111.083 108.800 0.049 0.000 2.651 371 G HA2 0.472 4.432 3.960 -0.000 0.000 0.260 371 G HA3 0.472 4.432 3.960 -0.000 0.000 0.260 371 G C -2.423 172.531 174.900 0.090 0.000 1.216 371 G CA -1.244 43.901 45.100 0.075 0.000 0.913 371 G HN 0.174 nan 8.290 nan 0.000 0.535 372 P HA 0.192 nan 4.420 nan 0.000 0.263 372 P C -0.241 177.147 177.300 0.146 0.000 1.195 372 P CA 0.370 63.532 63.100 0.102 0.000 0.762 372 P CB 0.957 32.698 31.700 0.067 0.000 0.799 373 T N 2.471 117.106 114.554 0.134 0.000 2.909 373 T HA 0.547 4.897 4.350 -0.000 0.000 0.299 373 T C -1.188 173.591 174.700 0.131 0.000 1.073 373 T CA -0.494 61.713 62.100 0.178 0.000 0.999 373 T CB 0.961 69.962 68.868 0.222 0.000 1.098 373 T HN 0.008 nan 8.240 nan 0.000 0.477 374 V N 3.628 123.564 119.914 0.036 0.000 2.789 374 V HA 0.541 4.661 4.120 -0.000 0.000 0.311 374 V C -0.530 175.275 176.094 -0.482 0.000 1.073 374 V CA -0.849 61.389 62.300 -0.102 0.000 0.921 374 V CB 2.123 33.932 31.823 -0.024 0.000 1.009 374 V HN 0.881 nan 8.190 nan 0.000 0.426 375 Q N 3.067 122.569 119.800 -0.497 0.000 2.314 375 Q HA 0.370 4.710 4.340 -0.000 0.000 0.259 375 Q C 0.004 175.854 176.000 -0.251 0.000 0.951 375 Q CA 0.009 55.313 55.803 -0.832 0.000 0.909 375 Q CB 0.762 29.096 28.738 -0.673 0.000 1.236 375 Q HN 0.765 nan 8.270 nan 0.000 0.444 376 W N 1.338 122.484 121.300 -0.257 0.000 1.702 376 W HA -0.415 4.245 4.660 -0.000 0.000 0.282 376 W C -0.027 176.456 176.519 -0.061 0.000 1.864 376 W CA 0.954 58.241 57.345 -0.096 0.000 2.196 376 W CB -1.578 27.849 29.460 -0.054 0.000 0.962 376 W HN 0.642 nan 8.180 nan 0.000 0.444 377 V N -1.666 118.385 119.914 0.228 0.000 2.914 377 V HA 0.798 4.918 4.120 -0.000 0.000 0.314 377 V C -2.635 173.504 176.094 0.075 0.000 1.084 377 V CA -2.486 59.887 62.300 0.121 0.000 0.963 377 V CB 1.807 33.682 31.823 0.086 0.000 1.025 377 V HN -0.070 nan 8.190 nan 0.000 0.432 378 P HA 0.462 nan 4.420 nan 0.000 0.278 378 P C -0.866 176.456 177.300 0.036 0.000 1.238 378 P CA -0.434 62.691 63.100 0.042 0.000 0.794 378 P CB 0.541 32.266 31.700 0.041 0.000 0.955 379 R N 0.854 121.372 120.500 0.031 0.000 2.797 379 R HA 0.529 4.869 4.340 -0.000 0.000 0.251 379 R C 1.392 177.702 176.300 0.018 0.000 1.107 379 R CA -0.687 55.428 56.100 0.024 0.000 1.084 379 R CB -0.512 29.804 30.300 0.026 0.000 1.205 379 R HN 0.470 nan 8.270 nan 0.000 0.515 380 G N 1.062 109.869 108.800 0.011 0.000 2.529 380 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.219 380 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.219 380 G C 1.223 176.126 174.900 0.005 0.000 1.177 380 G CA 1.188 46.291 45.100 0.004 0.000 0.773 380 G HN 0.795 nan 8.290 nan 0.000 0.573 381 E N 1.461 121.667 120.200 0.010 0.000 2.153 381 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 381 E C 1.724 178.337 176.600 0.022 0.000 0.988 381 E CA 1.385 57.794 56.400 0.014 0.000 0.811 381 E CB -0.830 28.880 29.700 0.017 0.000 0.746 381 E HN 0.339 nan 8.360 nan 0.000 0.466 382 D N 1.188 121.602 120.400 0.024 0.000 2.104 382 D HA -0.097 4.543 4.640 -0.000 0.000 0.194 382 D C 2.260 178.575 176.300 0.025 0.000 0.994 382 D CA 1.095 55.111 54.000 0.027 0.000 0.830 382 D CB -0.243 40.574 40.800 0.028 0.000 0.959 382 D HN 0.220 nan 8.370 nan 0.000 0.452 383 L N 0.296 121.534 121.223 0.024 0.000 2.141 383 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 383 L C 2.483 179.382 176.870 0.049 0.000 1.094 383 L CA 0.687 55.544 54.840 0.029 0.000 0.763 383 L CB -0.300 41.777 42.059 0.029 0.000 0.908 383 L HN -0.003 nan 8.230 nan 0.000 0.437 384 Q N 0.715 120.537 119.800 0.036 0.000 2.084 384 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 384 Q C 2.251 178.311 176.000 0.100 0.000 0.978 384 Q CA 1.661 57.494 55.803 0.050 0.000 0.844 384 Q CB -0.153 28.592 28.738 0.012 0.000 0.898 384 Q HN 0.228 nan 8.270 nan 0.000 0.426 385 R N -1.119 119.416 120.500 0.058 0.000 2.073 385 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 385 R C 2.345 178.665 176.300 0.034 0.000 1.134 385 R CA 1.667 57.795 56.100 0.047 0.000 0.952 385 R CB -0.585 29.735 30.300 0.032 0.000 0.850 385 R HN 0.404 nan 8.270 nan 0.000 0.433 386 C N -0.344 118.966 119.300 0.017 0.000 2.413 386 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 386 C C 2.439 177.408 174.990 -0.035 0.000 1.236 386 C CA 0.806 59.799 59.018 -0.041 0.000 1.735 386 C CB -1.153 26.539 27.740 -0.079 0.000 2.031 386 C HN 0.598 nan 8.230 nan 0.000 0.474 387 Y N 2.113 122.364 120.300 -0.082 0.000 2.165 387 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 387 Y C 2.432 178.295 175.900 -0.063 0.000 1.155 387 Y CA 1.993 60.046 58.100 -0.078 0.000 1.164 387 Y CB -0.309 38.116 38.460 -0.057 0.000 0.978 387 Y HN 0.288 nan 8.280 nan 0.000 0.513 388 E N 0.447 120.682 120.200 0.059 0.000 2.110 388 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 388 E C 2.348 178.885 176.600 -0.105 0.000 0.988 388 E CA 1.237 57.628 56.400 -0.015 0.000 0.804 388 E CB -0.588 29.149 29.700 0.063 0.000 0.745 388 E HN 0.563 nan 8.360 nan 0.000 0.458 389 L N 0.175 121.346 121.223 -0.087 0.000 2.046 389 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 389 L C 2.361 179.149 176.870 -0.136 0.000 1.077 389 L CA 1.361 56.147 54.840 -0.089 0.000 0.747 389 L CB -0.500 41.518 42.059 -0.069 0.000 0.896 389 L HN 0.197 nan 8.230 nan 0.000 0.432 390 G N -0.884 107.794 108.800 -0.203 0.000 2.422 390 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 390 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 390 G C 1.669 176.421 174.900 -0.246 0.000 1.140 390 G CA 0.577 45.539 45.100 -0.229 0.000 0.775 390 G HN 0.196 nan 8.290 nan 0.000 0.545 391 R N 0.512 120.820 120.500 -0.319 0.000 2.075 391 R HA 0.075 4.415 4.340 -0.000 0.000 0.232 391 R C 2.404 178.615 176.300 -0.148 0.000 1.126 391 R CA 1.650 57.582 56.100 -0.279 0.000 0.963 391 R CB -0.302 29.804 30.300 -0.324 0.000 0.858 391 R HN 0.364 nan 8.270 nan 0.000 0.435 392 K N 0.168 120.499 120.400 -0.116 0.000 2.001 392 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 392 K C 1.923 178.487 176.600 -0.061 0.000 1.048 392 K CA 1.772 58.017 56.287 -0.069 0.000 0.932 392 K CB -0.156 32.313 32.500 -0.051 0.000 0.715 392 K HN 0.166 nan 8.250 nan 0.000 0.437 393 I N 1.176 121.705 120.570 -0.068 0.000 2.264 393 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 393 I C 2.486 178.573 176.117 -0.051 0.000 1.111 393 I CA 1.199 62.468 61.300 -0.051 0.000 1.382 393 I CB -0.460 37.508 38.000 -0.053 0.000 1.060 393 I HN 0.297 nan 8.210 nan 0.000 0.418 394 A N 0.885 123.661 122.820 -0.073 0.000 1.908 394 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 394 A C 2.581 180.137 177.584 -0.046 0.000 1.181 394 A CA 1.928 53.926 52.037 -0.065 0.000 0.627 394 A CB -0.789 18.157 19.000 -0.091 0.000 0.818 394 A HN 0.443 nan 8.150 nan 0.000 0.445 395 A N -0.384 122.408 122.820 -0.047 0.000 1.902 395 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 395 A C 2.246 179.816 177.584 -0.023 0.000 1.181 395 A CA 1.908 53.926 52.037 -0.033 0.000 0.623 395 A CB -0.442 18.539 19.000 -0.032 0.000 0.818 395 A HN 0.567 nan 8.150 nan 0.000 0.443 396 R N -0.353 120.134 120.500 -0.022 0.000 2.073 396 R HA 0.075 4.415 4.340 -0.000 0.000 0.229 396 R C 1.775 178.069 176.300 -0.010 0.000 1.120 396 R CA 1.327 57.418 56.100 -0.014 0.000 0.967 396 R CB -0.372 29.921 30.300 -0.012 0.000 0.862 396 R HN 0.497 nan 8.270 nan 0.000 0.436 397 I N 1.473 122.035 120.570 -0.013 0.000 2.850 397 I HA -0.239 3.931 4.170 -0.000 0.000 0.266 397 I C 2.048 178.161 176.117 -0.008 0.000 1.257 397 I CA 0.663 61.958 61.300 -0.008 0.000 1.465 397 I CB -0.596 37.397 38.000 -0.012 0.000 1.091 397 I HN 0.392 nan 8.210 nan 0.000 0.467 398 A N 1.004 123.817 122.820 -0.011 0.000 2.459 398 A HA -0.451 3.869 4.320 -0.000 0.000 0.278 398 A C 0.957 178.537 177.584 -0.007 0.000 3.543 398 A CA 2.480 54.511 52.037 -0.010 0.000 1.018 398 A CB -1.023 17.973 19.000 -0.007 0.000 0.454 398 A HN 0.624 nan 8.150 nan 0.000 0.404 399 D N 0.000 120.398 120.400 -0.003 0.000 6.856 399 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 399 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 399 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 399 D HN 0.000 nan 8.370 nan 0.000 0.683