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 1ycf_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 0.000 174.676 174.600 0.126 0.000 1.055 2 S CA 0.000 58.275 58.200 0.125 0.000 1.107 2 S CB 0.000 63.263 63.200 0.104 0.000 0.593 3 Q N 2.765 122.648 119.800 0.138 0.000 2.386 3 Q HA 0.358 4.698 4.340 -0.000 0.000 0.282 3 Q C -2.496 173.635 176.000 0.218 0.000 1.050 3 Q CA -0.652 55.234 55.803 0.138 0.000 0.918 3 Q CB -0.561 28.253 28.738 0.127 0.000 1.266 3 Q HN 0.275 nan 8.270 nan 0.000 0.423 4 P HA 0.333 nan 4.420 nan 0.000 0.281 4 P C -0.944 176.579 177.300 0.372 0.000 1.264 4 P CA -0.574 62.676 63.100 0.251 0.000 0.824 4 P CB 0.960 32.698 31.700 0.064 0.000 1.092 5 V N 0.608 120.849 119.914 0.544 0.000 2.531 5 V HA 0.598 4.718 4.120 -0.000 0.000 0.301 5 V C -0.040 176.364 176.094 0.516 0.000 1.034 5 V CA -0.973 61.598 62.300 0.451 0.000 0.865 5 V CB 1.443 33.454 31.823 0.313 0.000 0.995 5 V HN 0.657 nan 8.190 nan 0.000 0.424 6 A N 4.712 127.799 122.820 0.444 0.000 2.354 6 A HA 0.585 4.905 4.320 -0.000 0.000 0.281 6 A C 0.884 178.589 177.584 0.202 0.000 1.174 6 A CA -0.178 52.019 52.037 0.267 0.000 0.828 6 A CB 0.041 19.138 19.000 0.163 0.000 1.099 6 A HN 0.867 nan 8.150 nan 0.000 0.516 7 I N 1.177 121.848 120.570 0.168 0.000 2.500 7 I HA 0.008 4.178 4.170 -0.000 0.000 0.252 7 I C 1.173 177.280 176.117 -0.017 0.000 1.142 7 I CA 1.516 62.935 61.300 0.199 0.000 1.451 7 I CB 0.181 38.280 38.000 0.165 0.000 1.093 7 I HN 0.710 nan 8.210 nan 0.000 0.430 8 T N -0.162 114.333 114.554 -0.100 0.000 2.927 8 T HA 0.092 4.442 4.350 -0.000 0.000 0.350 8 T C -1.860 172.711 174.700 -0.216 0.000 1.746 8 T CA -1.040 60.980 62.100 -0.133 0.000 1.081 8 T CB 0.791 69.591 68.868 -0.114 0.000 1.551 8 T HN 0.252 nan 8.240 nan 0.000 0.489 9 D N 1.670 121.977 120.400 -0.155 0.000 2.662 9 D HA 0.354 4.994 4.640 -0.000 0.000 0.237 9 D C 1.540 177.725 176.300 -0.193 0.000 1.154 9 D CA 1.334 55.246 54.000 -0.147 0.000 0.861 9 D CB -0.467 40.298 40.800 -0.059 0.000 1.146 9 D HN 1.350 nan 8.370 nan 0.000 0.518 10 G N 1.933 110.560 108.800 -0.287 0.000 2.217 10 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 10 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 10 G C 0.198 174.938 174.900 -0.267 0.000 0.990 10 G CA 0.061 45.065 45.100 -0.159 0.000 0.627 10 G HN 0.627 nan 8.290 nan 0.000 0.522 11 I N 0.645 120.913 120.570 -0.504 0.000 2.418 11 I HA 0.586 4.756 4.170 -0.000 0.000 0.287 11 I C -0.606 175.260 176.117 -0.417 0.000 1.008 11 I CA -1.133 59.996 61.300 -0.285 0.000 1.104 11 I CB 1.392 39.311 38.000 -0.135 0.000 1.264 11 I HN 0.043 nan 8.210 nan 0.000 0.438 12 Y N 3.633 124.041 120.300 0.179 0.000 2.536 12 Y HA 0.334 4.884 4.550 -0.000 0.000 0.347 12 Y C -0.583 175.505 175.900 0.313 0.000 1.000 12 Y CA -0.805 57.432 58.100 0.228 0.000 1.051 12 Y CB 1.744 40.295 38.460 0.151 0.000 1.259 12 Y HN 0.558 nan 8.280 nan 0.000 0.468 13 W N 3.952 125.447 121.300 0.326 0.000 2.335 13 W HA 0.509 5.169 4.660 -0.000 0.000 0.306 13 W C -0.347 176.212 176.519 0.065 0.000 1.216 13 W CA -0.911 56.535 57.345 0.168 0.000 1.237 13 W CB 1.102 30.624 29.460 0.103 0.000 1.243 13 W HN 0.336 nan 8.180 nan 0.000 0.493 14 V N 4.929 124.401 119.914 -0.736 0.000 2.991 14 V HA 0.541 4.661 4.120 -0.000 0.000 0.355 14 V C 0.673 176.179 176.094 -0.980 0.000 1.384 14 V CA 0.067 61.943 62.300 -0.706 0.000 1.171 14 V CB -0.590 31.056 31.823 -0.295 0.000 1.190 14 V HN 0.668 nan 8.190 nan 0.000 0.540 15 G N 0.450 108.198 108.800 -1.754 0.000 2.508 15 G HA2 0.737 4.697 3.960 -0.000 0.000 0.278 15 G HA3 0.737 4.697 3.960 -0.000 0.000 0.278 15 G C -0.217 174.255 174.900 -0.714 0.000 1.389 15 G CA -0.182 44.302 45.100 -1.028 0.000 1.050 15 G HN 1.210 nan 8.290 nan 0.000 0.522 16 A N -1.634 121.068 122.820 -0.196 0.000 2.435 16 A HA 0.651 4.971 4.320 -0.000 0.000 0.304 16 A C -0.895 176.652 177.584 -0.062 0.000 1.064 16 A CA -0.459 51.582 52.037 0.005 0.000 0.727 16 A CB 1.967 21.036 19.000 0.116 0.000 1.284 16 A HN 0.858 nan 8.150 nan 0.000 0.415 17 V N 2.137 122.051 119.914 -0.000 0.000 2.407 17 V HA 0.303 4.423 4.120 -0.000 0.000 0.278 17 V C -0.459 175.435 176.094 -0.334 0.000 1.037 17 V CA -0.359 61.771 62.300 -0.282 0.000 0.900 17 V CB 1.502 33.112 31.823 -0.355 0.000 0.983 17 V HN 0.863 nan 8.190 nan 0.000 0.459 18 D N 3.726 123.809 120.400 -0.527 0.000 2.485 18 D HA 0.213 4.853 4.640 -0.000 0.000 0.229 18 D C 0.288 176.499 176.300 -0.150 0.000 1.101 18 D CA -0.385 53.474 54.000 -0.236 0.000 0.906 18 D CB 0.732 41.317 40.800 -0.358 0.000 1.019 18 D HN 0.534 nan 8.370 nan 0.000 0.516 19 W N 2.173 123.507 121.300 0.058 0.000 2.418 19 W HA -0.028 4.632 4.660 -0.000 0.000 0.292 19 W C 1.706 178.253 176.519 0.045 0.000 1.213 19 W CA 0.054 57.420 57.345 0.036 0.000 1.283 19 W CB -0.061 29.431 29.460 0.054 0.000 1.119 19 W HN 0.323 nan 8.180 nan 0.000 0.542 20 N N 0.239 119.131 118.700 0.320 0.000 2.422 20 N HA 0.025 4.765 4.740 -0.000 0.000 0.181 20 N C 0.406 176.005 175.510 0.149 0.000 1.080 20 N CA 0.216 53.394 53.050 0.213 0.000 0.893 20 N CB -0.379 38.230 38.487 0.205 0.000 0.973 20 N HN 0.053 nan 8.380 nan 0.000 0.456 21 I N 1.552 122.206 120.570 0.139 0.000 2.710 21 I HA -0.091 4.079 4.170 -0.000 0.000 0.286 21 I C 1.010 177.121 176.117 -0.011 0.000 1.181 21 I CA 0.398 61.754 61.300 0.094 0.000 1.430 21 I CB 0.647 38.699 38.000 0.087 0.000 1.367 21 I HN -0.092 nan 8.210 nan 0.000 0.577 22 R N 5.344 125.805 120.500 -0.065 0.000 2.513 22 R HA 0.215 4.555 4.340 -0.000 0.000 0.245 22 R C -1.121 174.765 176.300 -0.690 0.000 0.908 22 R CA 0.184 56.088 56.100 -0.326 0.000 1.023 22 R CB 0.150 30.246 30.300 -0.339 0.000 1.338 22 R HN 0.592 nan 8.270 nan 0.000 0.575 23 Y N -0.264 120.080 120.300 0.074 0.000 2.373 23 Y HA 0.339 4.889 4.550 -0.000 0.000 0.327 23 Y C -0.457 175.486 175.900 0.071 0.000 1.036 23 Y CA -1.445 56.700 58.100 0.076 0.000 1.265 23 Y CB 0.934 39.426 38.460 0.055 0.000 1.108 23 Y HN -0.163 nan 8.280 nan 0.000 0.471 24 F N 3.099 123.034 119.950 -0.026 0.000 2.370 24 F HA 0.334 4.861 4.527 -0.000 0.000 0.319 24 F C 0.893 176.667 175.800 -0.043 0.000 1.129 24 F CA 0.163 58.024 58.000 -0.232 0.000 1.109 24 F CB 0.561 39.154 39.000 -0.677 0.000 1.262 24 F HN 0.622 nan 8.300 nan 0.000 0.534 25 H N 2.256 120.789 119.070 -0.895 0.000 2.741 25 H HA -0.183 4.373 4.556 -0.000 0.000 0.305 25 H C 0.763 175.975 175.328 -0.193 0.000 1.169 25 H CA 0.763 56.519 56.048 -0.487 0.000 1.144 25 H CB -1.541 28.116 29.762 -0.176 0.000 1.397 25 H HN 1.105 nan 8.280 nan 0.000 0.409 26 G N -0.348 108.398 108.800 -0.090 0.000 2.523 26 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.271 26 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.271 26 G C -1.493 173.440 174.900 0.056 0.000 1.146 26 G CA 0.315 45.414 45.100 -0.001 0.000 0.961 26 G HN 0.351 nan 8.290 nan 0.000 0.549 27 P HA 0.343 nan 4.420 nan 0.000 0.261 27 P C 1.463 178.762 177.300 -0.002 0.000 1.268 27 P CA 1.540 64.597 63.100 -0.073 0.000 0.833 27 P CB 0.324 31.941 31.700 -0.139 0.000 1.231 28 A N 1.263 124.134 122.820 0.086 0.000 1.881 28 A HA -0.068 4.252 4.320 -0.000 0.000 0.208 28 A C 0.705 178.409 177.584 0.200 0.000 1.264 28 A CA 0.518 52.625 52.037 0.117 0.000 0.629 28 A CB -1.542 17.541 19.000 0.138 0.000 0.906 28 A HN 0.228 nan 8.150 nan 0.000 0.476 29 F N 1.660 121.694 119.950 0.140 0.000 2.472 29 F HA 0.366 4.893 4.527 -0.000 0.000 0.364 29 F C 0.782 176.636 175.800 0.090 0.000 1.090 29 F CA -0.206 57.858 58.000 0.107 0.000 1.188 29 F CB 0.637 39.736 39.000 0.165 0.000 1.105 29 F HN 0.306 nan 8.300 nan 0.000 0.536 30 S N 3.357 119.110 115.700 0.090 0.000 2.489 30 S HA 0.331 4.801 4.470 -0.000 0.000 0.277 30 S C -0.121 174.408 174.600 -0.119 0.000 1.230 30 S CA -0.459 57.723 58.200 -0.031 0.000 1.053 30 S CB 0.980 64.124 63.200 -0.094 0.000 0.955 30 S HN 0.729 nan 8.310 nan 0.000 0.488 31 T N 1.404 115.867 114.554 -0.150 0.000 3.262 31 T HA 0.318 4.668 4.350 -0.000 0.000 0.374 31 T C 0.736 175.361 174.700 -0.125 0.000 1.504 31 T CA -0.771 61.265 62.100 -0.106 0.000 1.158 31 T CB -0.149 68.613 68.868 -0.177 0.000 1.157 31 T HN 0.707 nan 8.240 nan 0.000 0.644 32 H N 2.808 121.845 119.070 -0.054 0.000 2.431 32 H HA -0.066 4.490 4.556 -0.000 0.000 0.297 32 H C 1.290 176.599 175.328 -0.031 0.000 1.115 32 H CA 1.276 57.290 56.048 -0.058 0.000 1.277 32 H CB 0.153 29.903 29.762 -0.020 0.000 1.372 32 H HN 0.579 nan 8.280 nan 0.000 0.516 33 R N 0.385 120.938 120.500 0.089 0.000 2.767 33 R HA 0.326 4.666 4.340 -0.000 0.000 0.377 33 R C 0.741 177.020 176.300 -0.035 0.000 1.151 33 R CA 0.282 56.410 56.100 0.046 0.000 1.046 33 R CB 1.002 31.331 30.300 0.048 0.000 1.404 33 R HN 0.296 nan 8.270 nan 0.000 0.580 34 G N 1.237 109.999 108.800 -0.063 0.000 2.633 34 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.263 34 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.263 34 G C 0.121 174.869 174.900 -0.254 0.000 1.310 34 G CA 0.221 45.236 45.100 -0.142 0.000 0.914 34 G HN 0.441 nan 8.290 nan 0.000 0.569 35 T N -4.873 109.454 114.554 -0.379 0.000 2.627 35 T HA 0.907 5.257 4.350 -0.000 0.000 0.294 35 T C 0.012 174.354 174.700 -0.596 0.000 1.230 35 T CA 0.980 62.815 62.100 -0.442 0.000 1.084 35 T CB 1.483 70.066 68.868 -0.475 0.000 1.693 35 T HN 2.723 nan 8.240 nan 0.000 0.465 36 T N -0.927 113.261 114.554 -0.610 0.000 2.853 36 T HA 0.649 4.999 4.350 -0.000 0.000 0.311 36 T C -2.202 172.096 174.700 -0.670 0.000 1.307 36 T CA -0.809 60.904 62.100 -0.645 0.000 1.019 36 T CB 1.425 70.105 68.868 -0.313 0.000 1.264 36 T HN 0.688 nan 8.240 nan 0.000 0.497 37 Y N 1.420 121.622 120.300 -0.164 0.000 2.447 37 Y HA 0.492 5.042 4.550 -0.000 0.000 0.325 37 Y C 0.382 176.173 175.900 -0.181 0.000 0.976 37 Y CA -1.322 56.670 58.100 -0.181 0.000 1.280 37 Y CB 0.784 39.153 38.460 -0.153 0.000 1.104 37 Y HN 0.560 nan 8.280 nan 0.000 0.486 38 N N 2.300 120.947 118.700 -0.089 0.000 2.530 38 N HA 0.722 5.462 4.740 -0.000 0.000 0.277 38 N C -0.611 174.608 175.510 -0.486 0.000 1.168 38 N CA -0.258 52.650 53.050 -0.237 0.000 0.979 38 N CB 1.813 40.247 38.487 -0.088 0.000 1.141 38 N HN 0.672 nan 8.380 nan 0.000 0.459 39 A N 1.431 123.730 122.820 -0.869 0.000 2.517 39 A HA 0.608 4.928 4.320 -0.000 0.000 0.297 39 A C -1.923 175.142 177.584 -0.864 0.000 1.050 39 A CA -0.659 50.973 52.037 -0.675 0.000 0.694 39 A CB 0.842 19.620 19.000 -0.370 0.000 1.277 39 A HN 0.548 nan 8.150 nan 0.000 0.400 40 Y N 0.774 121.057 120.300 -0.027 0.000 2.409 40 Y HA 0.665 5.215 4.550 -0.000 0.000 0.343 40 Y C -0.314 175.620 175.900 0.058 0.000 0.973 40 Y CA -0.946 57.172 58.100 0.029 0.000 1.064 40 Y CB 2.082 40.579 38.460 0.062 0.000 1.207 40 Y HN 0.632 nan 8.280 nan 0.000 0.452 41 L N 4.719 126.083 121.223 0.235 0.000 2.313 41 L HA 0.647 4.987 4.340 -0.000 0.000 0.283 41 L C -1.224 175.782 176.870 0.226 0.000 1.013 41 L CA -0.455 54.508 54.840 0.205 0.000 0.816 41 L CB 0.698 42.869 42.059 0.187 0.000 1.236 41 L HN 0.563 nan 8.230 nan 0.000 0.419 42 I N 6.067 126.740 120.570 0.171 0.000 2.328 42 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 42 I C -0.659 175.537 176.117 0.132 0.000 1.012 42 I CA -0.808 60.566 61.300 0.124 0.000 1.195 42 I CB 1.594 39.645 38.000 0.084 0.000 1.350 42 I HN 0.229 nan 8.210 nan 0.000 0.464 43 V N 5.890 125.888 119.914 0.140 0.000 2.320 43 V HA 0.295 4.415 4.120 -0.000 0.000 0.265 43 V C -0.042 176.106 176.094 0.090 0.000 1.048 43 V CA -0.074 62.309 62.300 0.137 0.000 0.865 43 V CB 0.740 32.681 31.823 0.197 0.000 1.043 43 V HN 0.699 nan 8.190 nan 0.000 0.474 44 D N 2.020 122.468 120.400 0.081 0.000 2.758 44 D HA 0.230 4.870 4.640 -0.000 0.000 0.262 44 D C 0.600 176.938 176.300 0.064 0.000 1.113 44 D CA -0.539 53.497 54.000 0.060 0.000 1.114 44 D CB 2.118 42.949 40.800 0.051 0.000 1.363 44 D HN 0.349 nan 8.370 nan 0.000 0.617 45 D N -0.086 120.347 120.400 0.055 0.000 2.271 45 D HA -0.102 4.538 4.640 -0.000 0.000 0.207 45 D C -0.098 176.241 176.300 0.066 0.000 0.983 45 D CA 1.312 55.344 54.000 0.052 0.000 0.878 45 D CB 0.376 41.203 40.800 0.045 0.000 0.920 45 D HN 0.148 nan 8.370 nan 0.000 0.479 46 K N 0.715 121.170 120.400 0.091 0.000 2.690 46 K HA 0.165 4.485 4.320 -0.000 0.000 0.243 46 K C -0.509 176.180 176.600 0.148 0.000 0.982 46 K CA -0.335 56.023 56.287 0.119 0.000 0.955 46 K CB 1.950 34.554 32.500 0.173 0.000 1.185 46 K HN -0.108 nan 8.250 nan 0.000 0.467 47 T N -0.421 114.206 114.554 0.121 0.000 2.919 47 T HA 0.548 4.898 4.350 -0.000 0.000 0.302 47 T C 0.248 175.052 174.700 0.173 0.000 1.031 47 T CA -0.603 61.576 62.100 0.132 0.000 1.127 47 T CB 1.271 70.202 68.868 0.106 0.000 0.952 47 T HN 0.517 nan 8.240 nan 0.000 0.540 48 A N 2.649 125.580 122.820 0.185 0.000 2.469 48 A HA 0.778 5.098 4.320 -0.000 0.000 0.299 48 A C -1.107 176.585 177.584 0.180 0.000 1.098 48 A CA -1.052 51.119 52.037 0.224 0.000 0.737 48 A CB 1.681 20.834 19.000 0.255 0.000 1.312 48 A HN 0.987 nan 8.150 nan 0.000 0.414 49 L N 1.710 123.041 121.223 0.180 0.000 2.356 49 L HA 0.689 5.029 4.340 -0.000 0.000 0.277 49 L C -1.180 175.786 176.870 0.161 0.000 0.996 49 L CA -0.341 54.584 54.840 0.142 0.000 0.822 49 L CB 1.944 44.059 42.059 0.095 0.000 1.256 49 L HN 0.395 nan 8.230 nan 0.000 0.413 50 V N 5.443 125.455 119.914 0.162 0.000 2.318 50 V HA 0.487 4.607 4.120 -0.000 0.000 0.271 50 V C -0.525 175.638 176.094 0.116 0.000 1.030 50 V CA -0.588 61.821 62.300 0.181 0.000 0.844 50 V CB 0.274 32.249 31.823 0.255 0.000 1.015 50 V HN 0.942 nan 8.190 nan 0.000 0.460 51 D N 2.323 122.786 120.400 0.106 0.000 10.579 51 D HA -0.156 4.484 4.640 -0.000 0.000 0.361 51 D C 0.519 176.845 176.300 0.042 0.000 3.052 51 D CA 1.215 55.258 54.000 0.072 0.000 2.480 51 D CB 0.005 40.824 40.800 0.032 0.000 1.162 51 D HN 0.780 nan 8.370 nan 0.000 0.997 52 T N -3.321 111.265 114.554 0.053 0.000 2.412 52 T HA 0.723 5.073 4.350 -0.000 0.000 0.202 52 T C 0.141 174.852 174.700 0.018 0.000 0.848 52 T CA -0.177 61.937 62.100 0.022 0.000 1.196 52 T CB 1.081 69.973 68.868 0.040 0.000 2.323 52 T HN 0.505 nan 8.240 nan 0.000 0.482 53 V N -0.119 119.808 119.914 0.021 0.000 3.178 53 V HA 0.437 4.557 4.120 -0.000 0.000 0.302 53 V C -1.682 174.396 176.094 -0.026 0.000 1.262 53 V CA -1.266 61.040 62.300 0.010 0.000 1.030 53 V CB 2.145 33.982 31.823 0.023 0.000 1.074 53 V HN 0.824 nan 8.190 nan 0.000 0.438 54 Y N 2.841 122.894 120.300 -0.413 0.000 2.802 54 Y HA -0.017 4.533 4.550 -0.000 0.000 0.333 54 Y C 1.654 177.497 175.900 -0.095 0.000 1.244 54 Y CA 0.913 58.752 58.100 -0.436 0.000 1.558 54 Y CB 0.387 38.233 38.460 -1.025 0.000 1.233 54 Y HN 0.895 nan 8.280 nan 0.000 0.547 55 E N 6.492 126.526 120.200 -0.275 0.000 2.149 55 E HA -0.256 4.094 4.350 -0.000 0.000 0.215 55 E C -0.953 175.486 176.600 -0.269 0.000 1.055 55 E CA 2.459 58.709 56.400 -0.249 0.000 0.870 55 E CB -1.137 28.423 29.700 -0.234 0.000 0.764 55 E HN 0.641 nan 8.360 nan 0.000 0.463 56 P HA -0.114 nan 4.420 nan 0.000 0.227 56 P C 0.205 177.248 177.300 -0.428 0.000 1.145 56 P CA 1.102 63.962 63.100 -0.400 0.000 0.769 56 P CB -0.303 31.122 31.700 -0.458 0.000 0.769 57 F N -1.402 118.482 119.950 -0.110 0.000 2.764 57 F HA 0.199 4.726 4.527 -0.000 0.000 0.310 57 F C 1.766 177.543 175.800 -0.039 0.000 1.124 57 F CA -0.511 57.485 58.000 -0.006 0.000 1.252 57 F CB 0.084 39.149 39.000 0.108 0.000 1.010 57 F HN -0.149 nan 8.300 nan 0.000 0.518 58 K N -0.044 120.376 120.400 0.033 0.000 2.057 58 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 58 K C 1.185 177.777 176.600 -0.013 0.000 1.049 58 K CA 1.936 58.219 56.287 -0.005 0.000 0.931 58 K CB -0.305 32.165 32.500 -0.049 0.000 0.714 58 K HN 0.105 nan 8.250 nan 0.000 0.440 59 E N 1.270 121.453 120.200 -0.029 0.000 2.097 59 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 59 E C 2.107 178.705 176.600 -0.003 0.000 1.000 59 E CA 1.360 57.743 56.400 -0.028 0.000 0.804 59 E CB -0.156 29.518 29.700 -0.043 0.000 0.740 59 E HN 0.325 nan 8.360 nan 0.000 0.454 60 E N 0.134 120.356 120.200 0.038 0.000 2.051 60 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 60 E C 2.043 178.642 176.600 -0.001 0.000 0.991 60 E CA 0.610 57.046 56.400 0.061 0.000 0.799 60 E CB -0.365 29.440 29.700 0.175 0.000 0.748 60 E HN 0.182 nan 8.360 nan 0.000 0.449 61 L N 1.268 122.483 121.223 -0.013 0.000 1.955 61 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 61 L C 2.337 179.164 176.870 -0.071 0.000 1.072 61 L CA 1.717 56.512 54.840 -0.075 0.000 0.755 61 L CB -0.998 41.023 42.059 -0.062 0.000 0.888 61 L HN 0.105 nan 8.230 nan 0.000 0.432 62 I N -0.105 120.435 120.570 -0.051 0.000 2.151 62 I HA -0.382 3.788 4.170 -0.000 0.000 0.243 62 I C 2.654 178.744 176.117 -0.045 0.000 1.080 62 I CA 1.520 62.790 61.300 -0.050 0.000 1.339 62 I CB -0.843 37.129 38.000 -0.046 0.000 1.039 62 I HN 0.466 nan 8.210 nan 0.000 0.409 63 A N 0.742 123.541 122.820 -0.034 0.000 1.892 63 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 63 A C 2.337 179.899 177.584 -0.036 0.000 1.188 63 A CA 1.947 53.968 52.037 -0.026 0.000 0.631 63 A CB -0.552 18.442 19.000 -0.009 0.000 0.822 63 A HN 0.368 nan 8.150 nan 0.000 0.447 64 K N -0.714 119.656 120.400 -0.051 0.000 2.148 64 K HA 0.016 4.336 4.320 -0.000 0.000 0.204 64 K C 1.893 178.441 176.600 -0.086 0.000 1.050 64 K CA 1.045 57.289 56.287 -0.070 0.000 0.942 64 K CB -0.312 32.118 32.500 -0.117 0.000 0.724 64 K HN 0.504 nan 8.250 nan 0.000 0.446 65 L N 1.004 122.180 121.223 -0.078 0.000 2.027 65 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 65 L C 2.136 178.967 176.870 -0.064 0.000 1.074 65 L CA 1.352 56.151 54.840 -0.069 0.000 0.745 65 L CB -0.301 41.726 42.059 -0.053 0.000 0.898 65 L HN 0.071 nan 8.230 nan 0.000 0.433 66 K N -0.239 120.130 120.400 -0.052 0.000 2.360 66 K HA -0.198 4.122 4.320 -0.000 0.000 0.201 66 K C 1.956 178.525 176.600 -0.052 0.000 1.046 66 K CA 0.924 57.185 56.287 -0.044 0.000 0.940 66 K CB -0.063 32.416 32.500 -0.034 0.000 0.748 66 K HN 0.432 nan 8.250 nan 0.000 0.465 67 Q N -0.104 119.656 119.800 -0.067 0.000 2.432 67 Q HA 0.002 4.342 4.340 -0.000 0.000 0.205 67 Q C 1.591 177.517 176.000 -0.123 0.000 0.945 67 Q CA 0.458 56.215 55.803 -0.077 0.000 0.924 67 Q CB 0.377 29.075 28.738 -0.066 0.000 1.016 67 Q HN 0.273 nan 8.270 nan 0.000 0.503 68 I N -0.129 120.347 120.570 -0.156 0.000 2.556 68 I HA 0.024 4.194 4.170 -0.000 0.000 0.251 68 I C 0.567 176.622 176.117 -0.103 0.000 1.105 68 I CA 0.847 62.016 61.300 -0.220 0.000 1.436 68 I CB 0.053 37.875 38.000 -0.297 0.000 1.139 68 I HN -0.093 nan 8.210 nan 0.000 0.438 69 K N 1.165 121.527 120.400 -0.063 0.000 2.652 69 K HA 0.167 4.487 4.320 -0.000 0.000 0.249 69 K C 0.173 176.756 176.600 -0.027 0.000 0.986 69 K CA -0.229 56.041 56.287 -0.029 0.000 0.867 69 K CB 1.480 33.976 32.500 -0.007 0.000 1.201 69 K HN -0.135 nan 8.250 nan 0.000 0.450 70 D N 3.589 123.975 120.400 -0.023 0.000 2.106 70 D HA -0.031 4.609 4.640 -0.000 0.000 0.194 70 D C -1.439 174.850 176.300 -0.018 0.000 0.988 70 D CA 0.990 54.978 54.000 -0.021 0.000 0.845 70 D CB -0.522 40.268 40.800 -0.017 0.000 0.990 70 D HN 0.521 nan 8.370 nan 0.000 0.448 71 P HA 0.035 nan 4.420 nan 0.000 0.264 71 P C -0.801 176.492 177.300 -0.011 0.000 1.236 71 P CA -0.095 62.998 63.100 -0.012 0.000 0.811 71 P CB 0.730 32.426 31.700 -0.007 0.000 0.840 72 V N 5.334 125.239 119.914 -0.015 0.000 2.458 72 V HA -0.076 4.044 4.120 -0.000 0.000 0.287 72 V C 1.722 177.812 176.094 -0.007 0.000 1.009 72 V CA 0.598 62.890 62.300 -0.014 0.000 1.091 72 V CB 0.245 32.055 31.823 -0.022 0.000 0.960 72 V HN 0.538 nan 8.190 nan 0.000 0.476 73 K N 3.736 124.138 120.400 0.004 0.000 1.995 73 K HA 0.119 4.439 4.320 -0.000 0.000 0.217 73 K C 0.379 176.985 176.600 0.011 0.000 1.030 73 K CA 0.410 56.703 56.287 0.010 0.000 0.971 73 K CB -0.314 32.200 32.500 0.023 0.000 0.775 73 K HN 0.436 nan 8.250 nan 0.000 0.446 74 L N 2.358 123.598 121.223 0.029 0.000 3.295 74 L HA -0.177 4.163 4.340 -0.000 0.000 0.686 74 L C 0.385 177.267 176.870 0.019 0.000 1.088 74 L CA 0.421 55.284 54.840 0.040 0.000 1.255 74 L CB -0.898 41.175 42.059 0.024 0.000 1.713 74 L HN 0.442 nan 8.230 nan 0.000 0.868 75 D N 0.912 121.317 120.400 0.009 0.000 2.149 75 D HA 0.004 4.644 4.640 -0.000 0.000 0.206 75 D C 0.325 176.490 176.300 -0.224 0.000 0.967 75 D CA 1.415 55.333 54.000 -0.136 0.000 0.848 75 D CB 0.165 40.852 40.800 -0.188 0.000 0.998 75 D HN 0.445 nan 8.370 nan 0.000 0.474 76 Y N -0.187 120.195 120.300 0.137 0.000 2.468 76 Y HA 0.513 5.063 4.550 -0.000 0.000 0.342 76 Y C -0.134 175.861 175.900 0.158 0.000 1.021 76 Y CA -0.843 57.361 58.100 0.174 0.000 1.079 76 Y CB 2.164 40.721 38.460 0.162 0.000 1.226 76 Y HN -0.234 nan 8.280 nan 0.000 0.460 77 L N 3.502 124.937 121.223 0.353 0.000 2.415 77 L HA 0.642 4.982 4.340 -0.000 0.000 0.268 77 L C -1.695 175.326 176.870 0.252 0.000 0.984 77 L CA -0.731 54.257 54.840 0.246 0.000 0.853 77 L CB 0.766 42.935 42.059 0.183 0.000 1.215 77 L HN 0.442 nan 8.230 nan 0.000 0.419 78 V N 5.489 125.536 119.914 0.223 0.000 2.406 78 V HA 0.250 4.370 4.120 -0.000 0.000 0.272 78 V C 0.161 176.336 176.094 0.136 0.000 1.043 78 V CA -0.507 61.898 62.300 0.175 0.000 0.915 78 V CB 1.400 33.361 31.823 0.231 0.000 0.988 78 V HN 0.473 nan 8.190 nan 0.000 0.466 79 V N 5.354 125.323 119.914 0.092 0.000 2.259 79 V HA 0.198 4.318 4.120 -0.000 0.000 0.267 79 V C 1.124 177.273 176.094 0.092 0.000 1.051 79 V CA -0.174 62.170 62.300 0.073 0.000 0.830 79 V CB 0.094 31.918 31.823 0.001 0.000 1.080 79 V HN 0.912 nan 8.190 nan 0.000 0.467 80 N N 2.052 120.831 118.700 0.132 0.000 2.381 80 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 80 N C 0.301 175.964 175.510 0.255 0.000 1.025 80 N CA 0.682 53.838 53.050 0.177 0.000 0.888 80 N CB 0.152 38.751 38.487 0.187 0.000 0.965 80 N HN 0.703 nan 8.380 nan 0.000 0.438 81 H N -2.202 116.925 119.070 0.096 0.000 3.094 81 H HA 0.135 4.691 4.556 -0.000 0.000 0.346 81 H C -0.111 175.300 175.328 0.137 0.000 1.238 81 H CA -0.799 55.332 56.048 0.138 0.000 1.209 81 H CB 1.009 30.848 29.762 0.128 0.000 1.911 81 H HN -0.063 nan 8.280 nan 0.000 0.540 82 T N -0.323 114.177 114.554 -0.091 0.000 3.023 82 T HA 0.119 4.469 4.350 -0.000 0.000 0.253 82 T C 1.320 175.888 174.700 -0.220 0.000 1.038 82 T CA 0.267 62.319 62.100 -0.079 0.000 0.962 82 T CB 0.133 69.043 68.868 0.071 0.000 1.018 82 T HN 0.544 nan 8.240 nan 0.000 0.521 83 E N 1.648 121.419 120.200 -0.714 0.000 2.340 83 E HA -0.381 3.969 4.350 -0.000 0.000 0.246 83 E C 1.420 177.827 176.600 -0.322 0.000 1.077 83 E CA 2.578 58.495 56.400 -0.806 0.000 1.060 83 E CB -0.482 28.750 29.700 -0.781 0.000 0.935 83 E HN 0.641 nan 8.360 nan 0.000 0.495 84 S N -1.704 113.868 115.700 -0.214 0.000 2.254 84 S HA -0.109 4.361 4.470 -0.000 0.000 0.183 84 S C 0.517 175.078 174.600 -0.065 0.000 0.611 84 S CA 0.822 58.963 58.200 -0.099 0.000 1.225 84 S CB -1.372 61.778 63.200 -0.082 0.000 0.789 84 S HN 0.344 nan 8.310 nan 0.000 0.483 85 D N 0.604 120.858 120.400 -0.243 0.000 2.371 85 D HA -0.015 4.625 4.640 -0.000 0.000 0.221 85 D C 1.220 177.273 176.300 -0.413 0.000 0.986 85 D CA 0.927 54.704 54.000 -0.373 0.000 0.899 85 D CB -0.379 40.333 40.800 -0.146 0.000 0.902 85 D HN 0.667 nan 8.370 nan 0.000 0.530 86 H N 0.060 119.136 119.070 0.010 0.000 2.657 86 H HA 0.398 4.954 4.556 -0.000 0.000 0.262 86 H C 1.493 176.821 175.328 -0.001 0.000 0.965 86 H CA 0.676 56.725 56.048 0.001 0.000 1.184 86 H CB 0.370 30.150 29.762 0.030 0.000 1.443 86 H HN 0.233 nan 8.280 nan 0.000 0.462 87 A N 1.003 123.880 122.820 0.096 0.000 2.348 87 A HA 0.305 4.625 4.320 -0.000 0.000 0.224 87 A C 2.318 179.969 177.584 0.111 0.000 1.227 87 A CA 0.642 52.723 52.037 0.075 0.000 0.885 87 A CB -0.455 18.551 19.000 0.010 0.000 0.933 87 A HN 0.345 nan 8.150 nan 0.000 0.506 88 G N 0.318 109.176 108.800 0.095 0.000 2.469 88 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.220 88 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.220 88 G C 1.249 176.181 174.900 0.053 0.000 1.136 88 G CA 1.055 46.217 45.100 0.104 0.000 0.759 88 G HN 0.840 nan 8.290 nan 0.000 0.562 89 A N -0.462 122.368 122.820 0.017 0.000 2.411 89 A HA 0.512 4.832 4.320 -0.000 0.000 0.251 89 A C 1.450 178.999 177.584 -0.057 0.000 1.317 89 A CA -0.264 51.755 52.037 -0.029 0.000 0.904 89 A CB -0.366 18.616 19.000 -0.030 0.000 0.993 89 A HN 0.289 nan 8.150 nan 0.000 0.504 90 F N 2.413 122.211 119.950 -0.254 0.000 2.051 90 F HA -0.064 4.463 4.527 -0.000 0.000 0.296 90 F C -0.422 175.146 175.800 -0.386 0.000 1.122 90 F CA 2.076 59.849 58.000 -0.378 0.000 1.201 90 F CB -0.703 37.921 39.000 -0.628 0.000 0.978 90 F HN 0.227 nan 8.300 nan 0.000 0.472 91 P HA -0.198 nan 4.420 nan 0.000 0.216 91 P C 1.429 178.553 177.300 -0.294 0.000 1.150 91 P CA 2.409 65.267 63.100 -0.403 0.000 0.837 91 P CB -0.425 31.170 31.700 -0.175 0.000 0.786 92 A N 0.306 123.002 122.820 -0.207 0.000 1.902 92 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 92 A C 2.302 179.781 177.584 -0.175 0.000 1.181 92 A CA 1.427 53.373 52.037 -0.152 0.000 0.623 92 A CB -1.339 17.597 19.000 -0.106 0.000 0.818 92 A HN 0.056 nan 8.150 nan 0.000 0.443 93 I N -1.297 119.144 120.570 -0.215 0.000 2.546 93 I HA -0.123 4.047 4.170 -0.000 0.000 0.255 93 I C 2.313 178.274 176.117 -0.261 0.000 1.163 93 I CA 1.284 62.465 61.300 -0.199 0.000 1.457 93 I CB -0.777 37.123 38.000 -0.168 0.000 1.092 93 I HN 0.296 nan 8.210 nan 0.000 0.434 94 M N 0.383 119.730 119.600 -0.421 0.000 2.349 94 M HA -0.112 4.368 4.480 -0.000 0.000 0.266 94 M C 2.038 178.195 176.300 -0.238 0.000 1.076 94 M CA 1.431 56.469 55.300 -0.436 0.000 1.126 94 M CB -0.585 31.562 32.600 -0.755 0.000 1.392 94 M HN 0.081 nan 8.290 nan 0.000 0.440 95 E N -0.177 119.904 120.200 -0.198 0.000 2.076 95 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 95 E C 1.975 178.518 176.600 -0.094 0.000 0.979 95 E CA 0.729 57.058 56.400 -0.119 0.000 0.807 95 E CB -0.381 29.258 29.700 -0.101 0.000 0.761 95 E HN 0.446 nan 8.360 nan 0.000 0.454 96 L N 0.452 121.613 121.223 -0.103 0.000 2.079 96 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 96 L C 0.358 177.188 176.870 -0.066 0.000 1.081 96 L CA 1.258 56.052 54.840 -0.077 0.000 0.752 96 L CB -0.032 41.979 42.059 -0.079 0.000 0.896 96 L HN 0.168 nan 8.230 nan 0.000 0.433 97 C N 0.021 119.272 119.300 -0.081 0.000 2.978 97 C HA 0.290 4.750 4.460 -0.000 0.000 0.274 97 C C -1.280 173.670 174.990 -0.066 0.000 1.087 97 C CA -0.855 58.127 59.018 -0.060 0.000 1.453 97 C CB 0.789 28.501 27.740 -0.048 0.000 1.838 97 C HN 0.209 nan 8.230 nan 0.000 0.470 98 P HA -0.119 nan 4.420 nan 0.000 0.218 98 P C 1.274 178.569 177.300 -0.007 0.000 1.149 98 P CA 1.419 64.499 63.100 -0.035 0.000 0.817 98 P CB 0.098 31.785 31.700 -0.021 0.000 0.785 99 D N -0.607 119.786 120.400 -0.011 0.000 2.378 99 D HA -0.011 4.629 4.640 -0.000 0.000 0.227 99 D C 0.509 176.807 176.300 -0.003 0.000 1.012 99 D CA 0.026 54.022 54.000 -0.008 0.000 0.905 99 D CB -0.558 40.235 40.800 -0.011 0.000 0.895 99 D HN 0.028 nan 8.370 nan 0.000 0.532 100 A N 0.636 123.462 122.820 0.009 0.000 2.477 100 A HA 0.073 4.393 4.320 -0.000 0.000 0.246 100 A C -0.546 177.103 177.584 0.109 0.000 1.078 100 A CA -0.143 51.919 52.037 0.042 0.000 0.770 100 A CB -0.271 18.745 19.000 0.027 0.000 1.011 100 A HN 0.379 nan 8.150 nan 0.000 0.494 101 H N 1.579 120.675 119.070 0.044 0.000 2.761 101 H HA 0.399 4.955 4.556 -0.000 0.000 0.284 101 H C -0.379 175.136 175.328 0.312 0.000 1.105 101 H CA -0.054 56.076 56.048 0.137 0.000 1.352 101 H CB 0.618 30.336 29.762 -0.074 0.000 1.423 101 H HN 0.402 nan 8.280 nan 0.000 0.464 102 V N 7.089 127.315 119.914 0.519 0.000 2.488 102 V HA 0.076 4.196 4.120 -0.000 0.000 0.277 102 V C 0.126 176.513 176.094 0.489 0.000 1.046 102 V CA -0.281 62.321 62.300 0.502 0.000 0.986 102 V CB 0.773 32.954 31.823 0.597 0.000 0.989 102 V HN 0.624 nan 8.190 nan 0.000 0.475 103 L N 6.345 127.765 121.223 0.327 0.000 2.305 103 L HA 0.763 5.103 4.340 -0.000 0.000 0.284 103 L C -0.161 176.708 176.870 -0.002 0.000 1.013 103 L CA -0.271 54.650 54.840 0.135 0.000 0.819 103 L CB 1.391 43.454 42.059 0.007 0.000 1.227 103 L HN 0.967 nan 8.230 nan 0.000 0.417 104 C N -0.314 118.985 119.300 -0.002 0.000 3.272 104 C HA 0.719 5.179 4.460 -0.000 0.000 0.363 104 C C 0.538 175.533 174.990 0.007 0.000 1.514 104 C CA -0.445 58.569 59.018 -0.007 0.000 1.185 104 C CB 1.386 29.193 27.740 0.112 0.000 1.716 104 C HN 0.837 nan 8.230 nan 0.000 0.440 105 T N -1.194 113.384 114.554 0.040 0.000 2.793 105 T HA 0.385 4.735 4.350 -0.000 0.000 0.299 105 T C 0.752 175.512 174.700 0.099 0.000 1.038 105 T CA 1.002 63.133 62.100 0.051 0.000 0.948 105 T CB 0.597 69.499 68.868 0.057 0.000 1.231 105 T HN 1.035 nan 8.240 nan 0.000 0.538 106 Q N -0.036 119.811 119.800 0.078 0.000 2.033 106 Q HA 0.048 4.388 4.340 -0.000 0.000 0.196 106 Q C 2.390 178.469 176.000 0.132 0.000 0.970 106 Q CA 1.325 57.182 55.803 0.090 0.000 0.828 106 Q CB -0.275 28.489 28.738 0.044 0.000 0.895 106 Q HN 0.558 nan 8.270 nan 0.000 0.440 107 R N 0.347 120.899 120.500 0.086 0.000 2.127 107 R HA -0.031 4.309 4.340 -0.000 0.000 0.238 107 R C 2.047 178.403 176.300 0.095 0.000 1.134 107 R CA 1.146 57.287 56.100 0.069 0.000 0.975 107 R CB -1.137 29.184 30.300 0.036 0.000 0.865 107 R HN 0.410 nan 8.270 nan 0.000 0.447 108 A N 0.887 123.783 122.820 0.126 0.000 1.858 108 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 108 A C 2.077 179.722 177.584 0.103 0.000 1.190 108 A CA 1.211 53.325 52.037 0.127 0.000 0.617 108 A CB -0.819 18.257 19.000 0.127 0.000 0.827 108 A HN 0.285 nan 8.150 nan 0.000 0.443 109 F N 1.699 121.652 119.950 0.005 0.000 2.063 109 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 109 F C 1.941 177.727 175.800 -0.023 0.000 1.109 109 F CA 2.443 60.428 58.000 -0.025 0.000 1.212 109 F CB -0.259 38.659 39.000 -0.137 0.000 0.973 109 F HN 0.315 nan 8.300 nan 0.000 0.480 110 D N -0.536 119.909 120.400 0.076 0.000 2.104 110 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 110 D C 2.487 178.722 176.300 -0.108 0.000 0.994 110 D CA 1.700 55.686 54.000 -0.022 0.000 0.830 110 D CB -0.979 39.847 40.800 0.043 0.000 0.959 110 D HN 0.379 nan 8.370 nan 0.000 0.452 111 S N 0.050 115.722 115.700 -0.046 0.000 2.356 111 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 111 S C 1.939 176.564 174.600 0.042 0.000 1.032 111 S CA 0.503 58.697 58.200 -0.010 0.000 1.005 111 S CB -0.293 62.980 63.200 0.123 0.000 0.867 111 S HN 0.053 nan 8.310 nan 0.000 0.449 112 L N 2.009 123.225 121.223 -0.012 0.000 2.012 112 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 112 L C 2.365 179.248 176.870 0.022 0.000 1.073 112 L CA 1.862 56.688 54.840 -0.023 0.000 0.748 112 L CB -0.773 41.136 42.059 -0.251 0.000 0.891 112 L HN 0.182 nan 8.230 nan 0.000 0.431 113 K N -0.711 119.582 120.400 -0.178 0.000 2.283 113 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 113 K C 1.958 178.506 176.600 -0.086 0.000 1.048 113 K CA 1.143 57.337 56.287 -0.155 0.000 0.948 113 K CB -0.452 31.819 32.500 -0.382 0.000 0.742 113 K HN 0.418 nan 8.250 nan 0.000 0.458 114 A N 0.013 122.748 122.820 -0.142 0.000 1.903 114 A HA -0.075 4.245 4.320 -0.000 0.000 0.213 114 A C 1.654 179.083 177.584 -0.259 0.000 1.185 114 A CA 0.863 52.776 52.037 -0.208 0.000 0.628 114 A CB -0.529 18.290 19.000 -0.301 0.000 0.830 114 A HN 0.342 nan 8.150 nan 0.000 0.446 115 H N -3.237 115.698 119.070 -0.226 0.000 2.547 115 H HA 0.072 4.628 4.556 -0.000 0.000 0.272 115 H C 0.947 175.777 175.328 -0.830 0.000 0.989 115 H CA 1.596 57.342 56.048 -0.504 0.000 1.214 115 H CB 0.133 29.523 29.762 -0.620 0.000 1.389 115 H HN 0.646 nan 8.280 nan 0.000 0.577 116 Y N -1.347 119.028 120.300 0.125 0.000 3.012 116 Y HA 0.050 4.600 4.550 -0.000 0.000 0.236 116 Y C 1.389 177.381 175.900 0.153 0.000 1.017 116 Y CA 0.536 58.728 58.100 0.153 0.000 1.364 116 Y CB -0.001 38.590 38.460 0.219 0.000 1.491 116 Y HN 0.145 nan 8.280 nan 0.000 0.435 117 S N 0.593 116.457 115.700 0.273 0.000 3.007 117 S HA -0.430 4.040 4.470 -0.000 0.000 0.633 117 S C 0.466 175.223 174.600 0.262 0.000 3.004 117 S CA 0.903 59.209 58.200 0.177 0.000 3.245 117 S CB -1.289 61.963 63.200 0.087 0.000 0.331 117 S HN 0.719 nan 8.310 nan 0.000 1.768 118 H N -0.647 118.490 119.070 0.112 0.000 3.183 118 H HA -0.190 4.366 4.556 -0.000 0.000 0.281 118 H C 0.154 175.557 175.328 0.125 0.000 1.060 118 H CA 1.794 57.902 56.048 0.100 0.000 1.198 118 H CB -1.293 28.522 29.762 0.088 0.000 1.314 118 H HN 0.583 nan 8.280 nan 0.000 0.330 119 I N 1.710 122.433 120.570 0.255 0.000 2.531 119 I HA 0.136 4.306 4.170 -0.000 0.000 0.283 119 I C -0.270 176.071 176.117 0.372 0.000 1.083 119 I CA -0.429 61.035 61.300 0.274 0.000 1.071 119 I CB 1.809 39.982 38.000 0.289 0.000 1.210 119 I HN -0.115 nan 8.210 nan 0.000 0.450 120 D N 6.919 127.478 120.400 0.264 0.000 2.229 120 D HA 0.669 5.309 4.640 -0.000 0.000 0.249 120 D C -0.896 175.611 176.300 0.344 0.000 1.027 120 D CA 0.151 54.266 54.000 0.191 0.000 0.923 120 D CB 2.487 43.332 40.800 0.074 0.000 1.174 120 D HN 0.272 nan 8.370 nan 0.000 0.443 121 F N -1.662 118.393 119.950 0.175 0.000 2.650 121 F HA 0.249 4.776 4.527 -0.000 0.000 0.310 121 F C -0.576 175.364 175.800 0.233 0.000 1.112 121 F CA -1.285 56.816 58.000 0.168 0.000 0.986 121 F CB 0.743 39.865 39.000 0.203 0.000 1.285 121 F HN 0.117 nan 8.300 nan 0.000 0.440 122 N N 2.484 121.296 118.700 0.187 0.000 2.416 122 N HA 0.217 4.957 4.740 -0.000 0.000 0.265 122 N C -0.932 174.662 175.510 0.139 0.000 1.195 122 N CA -0.251 52.775 53.050 -0.040 0.000 0.943 122 N CB 0.659 38.956 38.487 -0.316 0.000 1.115 122 N HN 0.744 nan 8.380 nan 0.000 0.481 123 Y N 1.391 121.744 120.300 0.089 0.000 3.012 123 Y HA 0.709 5.259 4.550 -0.000 0.000 0.324 123 Y C -0.213 175.823 175.900 0.226 0.000 1.342 123 Y CA -0.941 57.328 58.100 0.282 0.000 1.076 123 Y CB 0.936 39.629 38.460 0.388 0.000 1.372 123 Y HN 0.244 nan 8.280 nan 0.000 0.688 124 T N 1.093 115.892 114.554 0.408 0.000 3.956 124 T HA 0.211 4.561 4.350 -0.000 0.000 0.245 124 T C -1.597 173.251 174.700 0.247 0.000 0.606 124 T CA -0.657 61.558 62.100 0.191 0.000 0.889 124 T CB -0.812 68.183 68.868 0.212 0.000 1.307 124 T HN 0.655 nan 8.240 nan 0.000 0.481 125 I N 3.921 124.630 120.570 0.230 0.000 2.948 125 I HA 0.177 4.347 4.170 -0.000 0.000 0.303 125 I C 0.768 176.930 176.117 0.075 0.000 1.224 125 I CA 0.574 61.950 61.300 0.127 0.000 1.442 125 I CB 0.549 38.584 38.000 0.058 0.000 1.328 125 I HN 0.496 nan 8.210 nan 0.000 0.578 126 V N 6.894 126.825 119.914 0.028 0.000 2.919 126 V HA 0.606 4.726 4.120 -0.000 0.000 0.316 126 V C -0.054 176.064 176.094 0.040 0.000 1.077 126 V CA -0.849 61.461 62.300 0.016 0.000 0.977 126 V CB 2.277 33.991 31.823 -0.181 0.000 1.039 126 V HN 0.734 nan 8.190 nan 0.000 0.441 127 K N 0.364 120.818 120.400 0.090 0.000 2.495 127 K HA 0.534 4.854 4.320 -0.000 0.000 0.268 127 K C -0.890 175.774 176.600 0.107 0.000 1.008 127 K CA -0.871 55.461 56.287 0.074 0.000 0.882 127 K CB 1.773 34.304 32.500 0.052 0.000 1.443 127 K HN 0.618 nan 8.250 nan 0.000 0.447 128 T N 0.932 115.527 114.554 0.067 0.000 2.905 128 T HA 0.169 4.519 4.350 -0.000 0.000 0.299 128 T C 1.231 175.968 174.700 0.061 0.000 1.024 128 T CA 1.473 63.609 62.100 0.060 0.000 1.151 128 T CB 0.284 69.159 68.868 0.013 0.000 0.987 128 T HN 0.900 nan 8.240 nan 0.000 0.535 129 G N 2.887 111.724 108.800 0.063 0.000 2.454 129 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.225 129 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.225 129 G C 0.550 175.480 174.900 0.051 0.000 1.138 129 G CA 0.292 45.415 45.100 0.038 0.000 0.667 129 G HN 1.340 nan 8.290 nan 0.000 0.512 130 T N -0.429 114.184 114.554 0.098 0.000 2.923 130 T HA 0.375 4.725 4.350 -0.000 0.000 0.320 130 T C 0.201 174.943 174.700 0.070 0.000 1.074 130 T CA 1.256 63.426 62.100 0.118 0.000 1.131 130 T CB 1.502 70.490 68.868 0.201 0.000 1.058 130 T HN 1.810 nan 8.240 nan 0.000 0.535 131 S N 1.207 116.919 115.700 0.020 0.000 2.548 131 S HA 0.582 5.052 4.470 -0.000 0.000 0.276 131 S C -1.071 173.485 174.600 -0.074 0.000 1.129 131 S CA -0.842 57.305 58.200 -0.087 0.000 0.931 131 S CB 1.424 64.578 63.200 -0.077 0.000 1.068 131 S HN 0.799 nan 8.310 nan 0.000 0.480 132 V N 3.305 123.122 119.914 -0.161 0.000 2.555 132 V HA 0.676 4.796 4.120 -0.000 0.000 0.302 132 V C 0.226 176.214 176.094 -0.177 0.000 1.038 132 V CA -0.656 61.539 62.300 -0.175 0.000 0.887 132 V CB 1.859 33.496 31.823 -0.309 0.000 0.991 132 V HN 0.869 nan 8.190 nan 0.000 0.434 133 S N 3.251 118.887 115.700 -0.105 0.000 2.565 133 S HA 0.690 5.160 4.470 -0.000 0.000 0.290 133 S C 0.244 174.838 174.600 -0.010 0.000 1.150 133 S CA -0.554 57.611 58.200 -0.057 0.000 1.058 133 S CB 1.070 64.257 63.200 -0.021 0.000 1.032 133 S HN 0.607 nan 8.310 nan 0.000 0.510 134 L N 3.514 124.741 121.223 0.007 0.000 2.966 134 L HA 0.472 4.812 4.340 -0.000 0.000 0.262 134 L C 1.173 178.075 176.870 0.053 0.000 1.165 134 L CA 0.125 55.006 54.840 0.067 0.000 0.978 134 L CB 0.030 42.128 42.059 0.065 0.000 1.337 134 L HN 0.954 nan 8.230 nan 0.000 0.563 135 G N 0.082 108.898 108.800 0.028 0.000 2.246 135 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.196 135 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.196 135 G C 0.385 175.288 174.900 0.005 0.000 1.180 135 G CA -0.211 44.902 45.100 0.022 0.000 1.291 135 G HN -0.175 nan 8.290 nan 0.000 0.508 136 K N 0.993 121.395 120.400 0.004 0.000 2.001 136 K HA -0.042 4.278 4.320 -0.000 0.000 0.214 136 K C 1.456 178.044 176.600 -0.020 0.000 1.050 136 K CA 1.307 57.589 56.287 -0.007 0.000 0.934 136 K CB -0.342 32.154 32.500 -0.008 0.000 0.718 136 K HN 0.530 nan 8.250 nan 0.000 0.443 137 R N 0.895 121.381 120.500 -0.024 0.000 2.532 137 R HA 0.271 4.611 4.340 -0.000 0.000 0.272 137 R C 0.433 176.703 176.300 -0.050 0.000 1.032 137 R CA -0.232 55.840 56.100 -0.046 0.000 1.089 137 R CB 1.415 31.683 30.300 -0.054 0.000 1.098 137 R HN 0.214 nan 8.270 nan 0.000 0.526 138 S N 0.684 116.336 115.700 -0.080 0.000 2.697 138 S HA 0.723 5.192 4.470 -0.000 0.000 0.289 138 S C -1.203 173.302 174.600 -0.158 0.000 1.149 138 S CA -1.052 57.086 58.200 -0.103 0.000 0.850 138 S CB 1.362 64.507 63.200 -0.091 0.000 1.151 138 S HN 0.409 nan 8.310 nan 0.000 0.491 139 L N -1.119 119.964 121.223 -0.233 0.000 2.482 139 L HA 0.788 5.128 4.340 -0.000 0.000 0.269 139 L C -0.306 176.184 176.870 -0.634 0.000 0.967 139 L CA -0.584 54.043 54.840 -0.355 0.000 0.851 139 L CB 1.199 43.076 42.059 -0.304 0.000 1.242 139 L HN 0.790 nan 8.230 nan 0.000 0.404 140 T N 2.427 116.703 114.554 -0.464 0.000 2.902 140 T HA 0.796 5.146 4.350 -0.000 0.000 0.283 140 T C -0.632 173.776 174.700 -0.486 0.000 1.009 140 T CA -0.117 61.716 62.100 -0.445 0.000 1.051 140 T CB 0.331 69.148 68.868 -0.086 0.000 0.999 140 T HN 0.375 nan 8.240 nan 0.000 0.474 141 F N 3.140 123.144 119.950 0.091 0.000 2.507 141 F HA 0.698 5.225 4.527 -0.000 0.000 0.327 141 F C 0.183 176.020 175.800 0.061 0.000 1.068 141 F CA -1.191 56.868 58.000 0.098 0.000 0.965 141 F CB 1.577 40.625 39.000 0.080 0.000 1.192 141 F HN 0.343 nan 8.300 nan 0.000 0.476 142 I N 1.274 121.992 120.570 0.247 0.000 2.468 142 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 142 I C -0.764 175.319 176.117 -0.057 0.000 1.039 142 I CA -0.681 60.650 61.300 0.052 0.000 1.074 142 I CB 1.714 39.701 38.000 -0.020 0.000 1.228 142 I HN 0.598 nan 8.210 nan 0.000 0.436 143 E N 4.737 124.905 120.200 -0.053 0.000 2.414 143 E HA 0.314 4.664 4.350 -0.000 0.000 0.263 143 E C 0.155 176.622 176.600 -0.223 0.000 1.000 143 E CA -0.102 56.245 56.400 -0.089 0.000 0.914 143 E CB 1.043 30.718 29.700 -0.042 0.000 0.948 143 E HN 0.708 nan 8.360 nan 0.000 0.444 144 A N 4.701 127.379 122.820 -0.238 0.000 3.129 144 A HA 0.311 4.631 4.320 -0.000 0.000 0.282 144 A C -2.471 175.031 177.584 -0.137 0.000 0.948 144 A CA -1.349 50.505 52.037 -0.304 0.000 1.027 144 A CB 0.176 18.819 19.000 -0.595 0.000 1.123 144 A HN 0.346 nan 8.150 nan 0.000 0.485 145 P HA 0.076 nan 4.420 nan 0.000 0.261 145 P C 0.673 177.890 177.300 -0.139 0.000 1.173 145 P CA 0.835 63.885 63.100 -0.084 0.000 0.760 145 P CB 0.274 31.931 31.700 -0.072 0.000 0.783 146 M N 1.687 121.184 119.600 -0.171 0.000 2.871 146 M HA -0.188 4.292 4.480 -0.000 0.000 0.174 146 M C -0.275 175.699 176.300 -0.543 0.000 0.655 146 M CA 0.687 55.756 55.300 -0.385 0.000 0.654 146 M CB -1.721 30.614 32.600 -0.441 0.000 2.369 146 M HN 0.178 nan 8.290 nan 0.000 0.306 147 L N 0.279 121.383 121.223 -0.197 0.000 2.391 147 L HA 0.250 4.590 4.340 -0.000 0.000 0.249 147 L C 1.082 178.043 176.870 0.152 0.000 1.308 147 L CA 1.632 56.460 54.840 -0.020 0.000 1.209 147 L CB -0.915 41.189 42.059 0.075 0.000 1.401 147 L HN 0.627 nan 8.230 nan 0.000 0.416 148 H N -0.046 119.026 119.070 0.003 0.000 4.654 148 H HA -0.189 4.367 4.556 -0.000 0.000 0.080 148 H C -1.021 174.565 175.328 0.430 0.000 0.624 148 H CA 1.124 57.345 56.048 0.289 0.000 0.923 148 H CB -0.969 28.875 29.762 0.135 0.000 0.408 148 H HN 0.243 nan 8.280 nan 0.000 0.810 149 W N 0.990 122.141 121.300 -0.248 0.000 3.033 149 W HA 0.516 5.176 4.660 -0.000 0.000 0.336 149 W C -1.728 174.727 176.519 -0.107 0.000 1.173 149 W CA -1.704 55.528 57.345 -0.188 0.000 1.185 149 W CB 0.916 30.380 29.460 0.008 0.000 1.425 149 W HN 0.015 nan 8.180 nan 0.000 0.536 150 P HA -0.214 nan 4.420 nan 0.000 0.215 150 P C 1.120 178.457 177.300 0.062 0.000 1.157 150 P CA 2.495 65.586 63.100 -0.015 0.000 0.874 150 P CB 0.195 31.843 31.700 -0.087 0.000 0.790 151 D N -1.559 118.936 120.400 0.157 0.000 2.378 151 D HA -0.023 4.617 4.640 -0.000 0.000 0.227 151 D C 0.105 176.537 176.300 0.220 0.000 1.012 151 D CA 0.316 54.429 54.000 0.188 0.000 0.905 151 D CB -0.424 40.519 40.800 0.238 0.000 0.895 151 D HN 0.089 nan 8.370 nan 0.000 0.532 152 S N 0.490 116.318 115.700 0.214 0.000 2.566 152 S HA 0.339 4.809 4.470 -0.000 0.000 0.280 152 S C 0.458 175.112 174.600 0.091 0.000 1.343 152 S CA 0.009 58.294 58.200 0.141 0.000 1.036 152 S CB 0.461 63.691 63.200 0.050 0.000 0.866 152 S HN 0.491 nan 8.310 nan 0.000 0.526 153 M N 0.420 120.109 119.600 0.149 0.000 2.755 153 M HA 0.577 5.057 4.480 -0.000 0.000 0.276 153 M C -2.191 174.358 176.300 0.416 0.000 1.129 153 M CA -0.881 54.481 55.300 0.103 0.000 0.832 153 M CB 0.974 33.626 32.600 0.087 0.000 1.700 153 M HN 0.291 nan 8.290 nan 0.000 0.518 154 F N 0.034 120.074 119.950 0.150 0.000 2.483 154 F HA 0.826 5.353 4.527 -0.000 0.000 0.329 154 F C 0.142 176.108 175.800 0.276 0.000 1.064 154 F CA -1.181 56.928 58.000 0.182 0.000 0.986 154 F CB 2.053 41.153 39.000 0.166 0.000 1.218 154 F HN 0.635 nan 8.300 nan 0.000 0.484 155 T N 1.733 116.572 114.554 0.475 0.000 2.792 155 T HA 0.368 4.718 4.350 -0.000 0.000 0.280 155 T C -1.744 173.117 174.700 0.269 0.000 0.990 155 T CA -0.369 61.974 62.100 0.406 0.000 0.960 155 T CB 0.621 69.722 68.868 0.389 0.000 0.939 155 T HN 0.403 nan 8.240 nan 0.000 0.439 156 Y N 3.238 123.551 120.300 0.021 0.000 2.341 156 Y HA 0.582 5.132 4.550 -0.000 0.000 0.338 156 Y C -0.927 174.919 175.900 -0.090 0.000 0.965 156 Y CA -1.023 57.066 58.100 -0.017 0.000 1.108 156 Y CB 1.182 39.644 38.460 0.004 0.000 1.180 156 Y HN 0.358 nan 8.280 nan 0.000 0.458 157 V N 9.954 129.467 119.914 -0.667 0.000 2.259 157 V HA 0.211 4.331 4.120 -0.000 0.000 0.267 157 V C -1.607 174.042 176.094 -0.743 0.000 1.051 157 V CA -1.445 60.550 62.300 -0.509 0.000 0.830 157 V CB 0.967 32.601 31.823 -0.316 0.000 1.080 157 V HN 0.762 nan 8.190 nan 0.000 0.467 158 P HA -0.190 nan 4.420 nan 0.000 0.216 158 P C 1.124 178.333 177.300 -0.153 0.000 1.153 158 P CA 1.366 64.338 63.100 -0.213 0.000 0.858 158 P CB 0.638 32.388 31.700 0.083 0.000 0.789 159 E N -0.079 120.036 120.200 -0.141 0.000 2.171 159 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 159 E C 1.773 178.307 176.600 -0.111 0.000 0.997 159 E CA 1.182 57.523 56.400 -0.098 0.000 0.810 159 E CB -0.490 29.159 29.700 -0.086 0.000 0.738 159 E HN 0.406 nan 8.360 nan 0.000 0.467 160 E N -1.544 118.555 120.200 -0.169 0.000 2.526 160 E HA 0.327 4.677 4.350 -0.000 0.000 0.208 160 E C 0.284 176.786 176.600 -0.164 0.000 0.997 160 E CA 0.394 56.704 56.400 -0.150 0.000 0.961 160 E CB 0.928 30.537 29.700 -0.151 0.000 1.030 160 E HN 0.143 nan 8.360 nan 0.000 0.483 161 A N 1.197 123.878 122.820 -0.231 0.000 2.860 161 A HA -0.223 4.097 4.320 -0.000 0.000 0.267 161 A C 0.305 177.780 177.584 -0.181 0.000 1.421 161 A CA 0.638 52.588 52.037 -0.145 0.000 0.831 161 A CB -2.412 16.586 19.000 -0.003 0.000 1.041 161 A HN 0.333 nan 8.150 nan 0.000 0.623 162 L N -0.431 120.581 121.223 -0.352 0.000 2.312 162 L HA 0.712 5.052 4.340 -0.000 0.000 0.281 162 L C -0.203 176.537 176.870 -0.218 0.000 1.070 162 L CA -0.986 53.710 54.840 -0.240 0.000 0.805 162 L CB 1.166 43.084 42.059 -0.235 0.000 1.174 162 L HN 0.534 nan 8.230 nan 0.000 0.434 163 L N 6.108 127.301 121.223 -0.051 0.000 2.349 163 L HA 0.458 4.798 4.340 -0.000 0.000 0.278 163 L C -1.173 175.684 176.870 -0.021 0.000 0.996 163 L CA -0.113 54.773 54.840 0.078 0.000 0.825 163 L CB 1.528 43.680 42.059 0.155 0.000 1.243 163 L HN 0.506 nan 8.230 nan 0.000 0.412 164 L N 8.118 129.352 121.223 0.019 0.000 2.426 164 L HA 0.422 4.762 4.340 -0.000 0.000 0.255 164 L C -1.595 175.282 176.870 0.011 0.000 1.080 164 L CA -1.105 53.733 54.840 -0.004 0.000 0.960 164 L CB 0.961 43.049 42.059 0.048 0.000 1.326 164 L HN 0.516 nan 8.230 nan 0.000 0.441 165 P HA -0.045 nan 4.420 nan 0.000 0.245 165 P C 0.553 177.670 177.300 -0.304 0.000 1.212 165 P CA 0.492 63.182 63.100 -0.683 0.000 0.774 165 P CB 0.576 31.630 31.700 -1.077 0.000 0.999 166 N N 0.327 118.967 118.700 -0.102 0.000 1.663 166 N HA -0.208 4.532 4.740 -0.000 0.000 0.175 166 N C 0.867 176.305 175.510 -0.120 0.000 0.777 166 N CA 2.187 55.172 53.050 -0.108 0.000 1.195 166 N CB -1.842 36.613 38.487 -0.053 0.000 1.427 166 N HN -0.170 nan 8.380 nan 0.000 0.439 167 D N 0.317 120.689 120.400 -0.046 0.000 2.117 167 D HA 0.074 4.714 4.640 -0.000 0.000 0.197 167 D C 0.558 176.825 176.300 -0.054 0.000 0.987 167 D CA 1.437 55.484 54.000 0.079 0.000 0.829 167 D CB -0.829 40.109 40.800 0.231 0.000 0.961 167 D HN 0.662 nan 8.370 nan 0.000 0.460 168 A N -0.063 122.682 122.820 -0.126 0.000 2.546 168 A HA 0.162 4.482 4.320 -0.000 0.000 0.243 168 A C -0.093 177.212 177.584 -0.465 0.000 1.063 168 A CA -0.057 51.773 52.037 -0.345 0.000 0.757 168 A CB -0.456 18.171 19.000 -0.621 0.000 0.991 168 A HN 0.266 nan 8.150 nan 0.000 0.503 169 F N -0.670 119.213 119.950 -0.112 0.000 2.699 169 F HA -0.185 4.342 4.527 -0.000 0.000 0.343 169 F C 1.127 176.970 175.800 0.071 0.000 0.633 169 F CA 0.769 58.644 58.000 -0.209 0.000 1.365 169 F CB -1.766 37.031 39.000 -0.338 0.000 1.795 169 F HN 0.918 nan 8.300 nan 0.000 0.304 170 G N -0.307 108.426 108.800 -0.112 0.000 2.462 170 G HA2 0.661 4.621 3.960 -0.000 0.000 0.319 170 G HA3 0.661 4.621 3.960 -0.000 0.000 0.319 170 G C -0.611 173.903 174.900 -0.643 0.000 1.171 170 G CA -0.436 44.459 45.100 -0.342 0.000 0.920 170 G HN 0.127 nan 8.290 nan 0.000 0.499 171 Q N -0.269 119.276 119.800 -0.426 0.000 2.359 171 Q HA 0.342 4.682 4.340 -0.000 0.000 0.274 171 Q C -1.114 174.693 176.000 -0.323 0.000 1.074 171 Q CA -0.881 54.752 55.803 -0.283 0.000 0.810 171 Q CB 1.858 30.583 28.738 -0.022 0.000 1.342 171 Q HN 0.540 nan 8.270 nan 0.000 0.427 172 H N 2.135 121.099 119.070 -0.176 0.000 3.067 172 H HA 0.473 5.029 4.556 -0.000 0.000 0.265 172 H C -0.768 174.428 175.328 -0.221 0.000 1.234 172 H CA -0.034 55.813 56.048 -0.335 0.000 1.452 172 H CB -0.046 29.411 29.762 -0.508 0.000 1.527 172 H HN 0.605 nan 8.280 nan 0.000 0.486 173 I N 1.583 122.063 120.570 -0.151 0.000 2.731 173 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 173 I C -1.250 174.685 176.117 -0.304 0.000 1.399 173 I CA -0.685 60.511 61.300 -0.173 0.000 1.048 173 I CB 1.404 39.332 38.000 -0.121 0.000 1.345 173 I HN 0.435 nan 8.210 nan 0.000 0.425 174 A N 5.124 127.724 122.820 -0.368 0.000 2.252 174 A HA 0.795 5.115 4.320 -0.000 0.000 0.309 174 A C -0.198 176.947 177.584 -0.733 0.000 1.285 174 A CA -0.041 51.591 52.037 -0.675 0.000 0.900 174 A CB 0.451 18.942 19.000 -0.849 0.000 1.157 174 A HN 0.704 nan 8.150 nan 0.000 0.536 175 T N -1.208 112.927 114.554 -0.698 0.000 2.896 175 T HA 0.501 4.851 4.350 -0.000 0.000 0.297 175 T C 0.854 175.400 174.700 -0.256 0.000 1.108 175 T CA 0.116 61.997 62.100 -0.365 0.000 1.004 175 T CB 1.447 70.186 68.868 -0.216 0.000 1.159 175 T HN 1.047 nan 8.240 nan 0.000 0.499 176 S N 0.721 116.506 115.700 0.141 0.000 2.470 176 S HA 0.102 4.572 4.470 -0.000 0.000 0.225 176 S C 0.794 175.368 174.600 -0.043 0.000 1.006 176 S CA 0.019 58.327 58.200 0.180 0.000 0.934 176 S CB -0.187 63.175 63.200 0.270 0.000 0.778 176 S HN 0.716 nan 8.310 nan 0.000 0.517 177 V N 2.063 121.924 119.914 -0.088 0.000 2.785 177 V HA 0.454 4.574 4.120 -0.000 0.000 0.300 177 V C 0.903 176.809 176.094 -0.313 0.000 1.062 177 V CA -0.659 61.560 62.300 -0.134 0.000 1.029 177 V CB 1.404 33.188 31.823 -0.066 0.000 1.024 177 V HN 0.400 nan 8.190 nan 0.000 0.477 178 R N 3.055 123.326 120.500 -0.381 0.000 2.250 178 R HA 0.222 4.562 4.340 -0.000 0.000 0.194 178 R C -0.455 175.304 176.300 -0.902 0.000 0.927 178 R CA 0.383 56.016 56.100 -0.777 0.000 1.052 178 R CB 0.295 29.932 30.300 -1.105 0.000 1.055 178 R HN 0.546 nan 8.270 nan 0.000 0.537 179 F N 1.623 121.422 119.950 -0.253 0.000 2.470 179 F HA 0.126 4.653 4.527 -0.000 0.000 0.329 179 F C 1.548 177.203 175.800 -0.242 0.000 1.072 179 F CA -1.262 56.596 58.000 -0.237 0.000 0.989 179 F CB 0.881 39.785 39.000 -0.159 0.000 1.193 179 F HN -0.074 nan 8.300 nan 0.000 0.481 180 D N 0.344 120.669 120.400 -0.125 0.000 2.158 180 D HA -0.259 4.381 4.640 -0.000 0.000 0.197 180 D C 1.219 177.500 176.300 -0.030 0.000 0.995 180 D CA 1.926 55.819 54.000 -0.178 0.000 0.846 180 D CB -0.771 39.916 40.800 -0.190 0.000 0.941 180 D HN 0.687 nan 8.370 nan 0.000 0.456 181 D N 0.083 120.500 120.400 0.029 0.000 2.378 181 D HA -0.189 4.451 4.640 -0.000 0.000 0.222 181 D C 0.967 177.274 176.300 0.013 0.000 0.980 181 D CA 0.492 54.506 54.000 0.023 0.000 0.907 181 D CB -0.416 40.390 40.800 0.010 0.000 0.899 181 D HN 0.434 nan 8.370 nan 0.000 0.527 182 Q N 0.297 120.104 119.800 0.012 0.000 2.188 182 Q HA 0.308 4.648 4.340 -0.000 0.000 0.212 182 Q C -0.463 175.525 176.000 -0.021 0.000 0.846 182 Q CA -0.179 55.626 55.803 0.003 0.000 0.989 182 Q CB 1.769 30.520 28.738 0.022 0.000 1.114 182 Q HN 0.064 nan 8.270 nan 0.000 0.488 183 V N 0.205 120.102 119.914 -0.030 0.000 3.049 183 V HA 0.135 4.255 4.120 -0.000 0.000 0.309 183 V C -0.590 175.501 176.094 -0.005 0.000 1.148 183 V CA -1.139 61.140 62.300 -0.036 0.000 0.990 183 V CB 2.410 34.178 31.823 -0.092 0.000 1.039 183 V HN 0.140 nan 8.190 nan 0.000 0.430 184 D N 2.109 122.513 120.400 0.008 0.000 2.434 184 D HA 0.122 4.762 4.640 -0.000 0.000 0.252 184 D C 1.087 177.418 176.300 0.050 0.000 1.185 184 D CA 0.667 54.685 54.000 0.030 0.000 0.886 184 D CB 1.940 42.761 40.800 0.035 0.000 1.148 184 D HN 0.696 nan 8.370 nan 0.000 0.483 185 A N 4.194 127.053 122.820 0.065 0.000 1.908 185 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 185 A C 2.041 179.697 177.584 0.120 0.000 1.181 185 A CA 1.920 54.019 52.037 0.103 0.000 0.627 185 A CB -0.745 18.310 19.000 0.092 0.000 0.818 185 A HN 0.683 nan 8.150 nan 0.000 0.445 186 G N -0.444 108.412 108.800 0.094 0.000 2.404 186 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.215 186 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.215 186 G C 1.374 176.343 174.900 0.113 0.000 1.174 186 G CA 1.113 46.273 45.100 0.101 0.000 0.780 186 G HN 0.356 nan 8.290 nan 0.000 0.537 187 L N 0.119 121.398 121.223 0.092 0.000 2.056 187 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 187 L C 2.542 179.475 176.870 0.106 0.000 1.078 187 L CA 0.833 55.727 54.840 0.090 0.000 0.749 187 L CB -0.598 41.499 42.059 0.064 0.000 0.901 187 L HN 0.194 nan 8.230 nan 0.000 0.433 188 I N -1.187 119.445 120.570 0.103 0.000 2.315 188 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 188 I C 2.300 178.566 176.117 0.248 0.000 1.117 188 I CA 1.166 62.532 61.300 0.111 0.000 1.404 188 I CB -0.127 37.891 38.000 0.031 0.000 1.071 188 I HN 0.263 nan 8.210 nan 0.000 0.419 189 M N -0.019 119.755 119.600 0.290 0.000 2.394 189 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 189 M C 1.652 178.156 176.300 0.340 0.000 1.073 189 M CA 1.601 57.124 55.300 0.372 0.000 1.111 189 M CB -0.517 32.260 32.600 0.295 0.000 1.401 189 M HN 0.300 nan 8.290 nan 0.000 0.448 190 D N -0.479 120.063 120.400 0.238 0.000 2.162 190 D HA -0.139 4.501 4.640 -0.000 0.000 0.203 190 D C 1.729 178.136 176.300 0.178 0.000 0.967 190 D CA 1.110 55.224 54.000 0.190 0.000 0.840 190 D CB 0.148 41.034 40.800 0.143 0.000 0.972 190 D HN 0.324 nan 8.370 nan 0.000 0.482 191 E N 0.380 120.694 120.200 0.190 0.000 2.047 191 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 191 E C 2.203 178.954 176.600 0.252 0.000 0.987 191 E CA 0.985 57.501 56.400 0.194 0.000 0.799 191 E CB -0.582 29.205 29.700 0.145 0.000 0.752 191 E HN 0.369 nan 8.360 nan 0.000 0.449 192 A N 1.667 124.680 122.820 0.322 0.000 1.948 192 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 192 A C 2.413 180.206 177.584 0.347 0.000 1.177 192 A CA 2.424 54.730 52.037 0.449 0.000 0.636 192 A CB -0.590 18.805 19.000 0.658 0.000 0.815 192 A HN 0.284 nan 8.150 nan 0.000 0.449 193 A N -0.618 122.286 122.820 0.140 0.000 1.897 193 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 193 A C 2.123 179.584 177.584 -0.205 0.000 1.181 193 A CA 1.797 53.582 52.037 -0.421 0.000 0.620 193 A CB -0.427 18.372 19.000 -0.334 0.000 0.821 193 A HN 0.540 nan 8.150 nan 0.000 0.443 194 K N -1.784 118.627 120.400 0.018 0.000 2.152 194 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 194 K C 1.829 178.566 176.600 0.227 0.000 1.048 194 K CA 1.700 58.023 56.287 0.060 0.000 0.933 194 K CB -0.335 32.232 32.500 0.111 0.000 0.721 194 K HN 0.561 nan 8.250 nan 0.000 0.447 195 Y N 0.024 120.442 120.300 0.197 0.000 2.109 195 Y HA -0.307 4.243 4.550 -0.000 0.000 0.285 195 Y C 2.172 178.125 175.900 0.089 0.000 1.131 195 Y CA 2.090 60.299 58.100 0.182 0.000 1.121 195 Y CB -0.593 37.877 38.460 0.016 0.000 0.987 195 Y HN 0.143 nan 8.280 nan 0.000 0.495 196 Y N 0.139 120.481 120.300 0.070 0.000 2.097 196 Y HA -0.329 4.221 4.550 -0.000 0.000 0.282 196 Y C 2.518 178.272 175.900 -0.245 0.000 1.152 196 Y CA 1.926 59.932 58.100 -0.158 0.000 1.136 196 Y CB -0.723 37.462 38.460 -0.458 0.000 0.975 196 Y HN 0.210 nan 8.280 nan 0.000 0.498 197 A N 0.322 123.146 122.820 0.007 0.000 1.948 197 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 197 A C 1.944 179.471 177.584 -0.094 0.000 1.177 197 A CA 2.138 54.134 52.037 -0.068 0.000 0.636 197 A CB -0.684 18.212 19.000 -0.175 0.000 0.815 197 A HN 0.666 nan 8.150 nan 0.000 0.449 198 N N -1.380 117.270 118.700 -0.082 0.000 2.392 198 N HA 0.185 4.925 4.740 -0.000 0.000 0.177 198 N C 1.342 176.786 175.510 -0.110 0.000 1.066 198 N CA 0.859 53.861 53.050 -0.079 0.000 0.895 198 N CB 0.278 38.752 38.487 -0.023 0.000 0.988 198 N HN 0.545 nan 8.380 nan 0.000 0.457 199 I N -0.275 120.166 120.570 -0.215 0.000 3.570 199 I HA 0.049 4.219 4.170 -0.000 0.000 0.270 199 I C 1.440 177.378 176.117 -0.298 0.000 1.162 199 I CA 0.276 61.413 61.300 -0.272 0.000 1.413 199 I CB 0.301 38.008 38.000 -0.488 0.000 1.437 199 I HN -0.123 nan 8.210 nan 0.000 0.457 200 L N 0.545 121.524 121.223 -0.407 0.000 2.558 200 L HA 0.096 4.436 4.340 -0.000 0.000 0.225 200 L C 2.351 178.866 176.870 -0.592 0.000 1.128 200 L CA 0.240 54.776 54.840 -0.506 0.000 0.868 200 L CB -0.152 41.424 42.059 -0.804 0.000 1.006 200 L HN 0.321 nan 8.230 nan 0.000 0.454 201 M N 1.883 121.234 119.600 -0.416 0.000 2.103 201 M HA -0.172 4.308 4.480 -0.000 0.000 0.255 201 M C -0.731 175.448 176.300 -0.201 0.000 1.074 201 M CA 2.281 57.492 55.300 -0.147 0.000 1.090 201 M CB -0.759 31.782 32.600 -0.098 0.000 1.325 201 M HN -0.007 nan 8.290 nan 0.000 0.403 202 P HA -0.039 nan 4.420 nan 0.000 0.245 202 P C -0.169 176.948 177.300 -0.304 0.000 1.212 202 P CA 0.947 63.785 63.100 -0.437 0.000 0.774 202 P CB -0.185 31.162 31.700 -0.588 0.000 0.999 203 F N -0.161 119.796 119.950 0.011 0.000 2.805 203 F HA 0.187 4.714 4.527 -0.000 0.000 0.317 203 F C 2.056 177.894 175.800 0.063 0.000 1.146 203 F CA -0.765 57.253 58.000 0.031 0.000 1.265 203 F CB -0.963 38.051 39.000 0.024 0.000 0.992 203 F HN -0.123 nan 8.300 nan 0.000 0.511 204 S N 0.251 116.077 115.700 0.210 0.000 2.372 204 S HA -0.285 4.185 4.470 -0.000 0.000 0.227 204 S C 1.892 176.625 174.600 0.221 0.000 1.044 204 S CA 1.810 60.164 58.200 0.256 0.000 1.050 204 S CB -0.491 62.842 63.200 0.221 0.000 0.901 204 S HN 0.414 nan 8.310 nan 0.000 0.447 205 N N 2.319 121.125 118.700 0.176 0.000 2.069 205 N HA -0.000 4.740 4.740 -0.000 0.000 0.191 205 N C 1.845 177.437 175.510 0.137 0.000 1.031 205 N CA 1.496 54.629 53.050 0.139 0.000 0.852 205 N CB -0.689 37.865 38.487 0.112 0.000 1.018 205 N HN 0.429 nan 8.380 nan 0.000 0.423 206 L N 0.767 122.081 121.223 0.150 0.000 2.191 206 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 206 L C 2.119 179.073 176.870 0.139 0.000 1.103 206 L CA 0.443 55.351 54.840 0.114 0.000 0.769 206 L CB -0.246 41.863 42.059 0.084 0.000 0.908 206 L HN 0.117 nan 8.230 nan 0.000 0.438 207 I N 0.027 120.719 120.570 0.202 0.000 2.163 207 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 207 I C 2.744 179.000 176.117 0.231 0.000 1.081 207 I CA 2.094 63.547 61.300 0.256 0.000 1.353 207 I CB -1.474 36.741 38.000 0.359 0.000 1.054 207 I HN 0.372 nan 8.210 nan 0.000 0.407 208 T N -0.109 114.564 114.554 0.199 0.000 2.708 208 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 208 T C 1.881 176.652 174.700 0.119 0.000 1.037 208 T CA 1.116 63.309 62.100 0.155 0.000 1.146 208 T CB -0.426 68.516 68.868 0.123 0.000 0.865 208 T HN 0.272 nan 8.240 nan 0.000 0.435 209 K N 1.244 121.705 120.400 0.101 0.000 2.009 209 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 209 K C 2.484 179.124 176.600 0.066 0.000 1.049 209 K CA 1.715 58.044 56.287 0.070 0.000 0.929 209 K CB -0.237 32.296 32.500 0.055 0.000 0.714 209 K HN 0.248 nan 8.250 nan 0.000 0.440 210 K N 1.422 121.868 120.400 0.077 0.000 2.103 210 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 210 K C 1.928 178.593 176.600 0.109 0.000 1.048 210 K CA 1.053 57.380 56.287 0.065 0.000 0.930 210 K CB -0.157 32.380 32.500 0.063 0.000 0.716 210 K HN 0.062 nan 8.250 nan 0.000 0.444 211 L N 0.378 121.693 121.223 0.153 0.000 2.056 211 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 211 L C 1.724 178.650 176.870 0.092 0.000 1.078 211 L CA 1.455 56.391 54.840 0.161 0.000 0.749 211 L CB -0.415 41.756 42.059 0.187 0.000 0.901 211 L HN 0.239 nan 8.230 nan 0.000 0.433 212 D N -0.405 120.039 120.400 0.073 0.000 2.117 212 D HA -0.225 4.415 4.640 -0.000 0.000 0.198 212 D C 1.971 178.287 176.300 0.026 0.000 0.982 212 D CA 1.152 55.177 54.000 0.043 0.000 0.828 212 D CB -0.092 40.731 40.800 0.040 0.000 0.967 212 D HN 0.348 nan 8.370 nan 0.000 0.464 213 E N 0.605 120.820 120.200 0.026 0.000 2.070 213 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 213 E C 2.026 178.624 176.600 -0.004 0.000 1.004 213 E CA 1.027 57.431 56.400 0.006 0.000 0.805 213 E CB -0.216 29.483 29.700 -0.002 0.000 0.744 213 E HN 0.278 nan 8.360 nan 0.000 0.451 214 I N 0.633 121.209 120.570 0.010 0.000 2.493 214 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 214 I C 2.605 178.708 176.117 -0.024 0.000 1.160 214 I CA 0.893 62.186 61.300 -0.011 0.000 1.445 214 I CB -0.227 37.793 38.000 0.033 0.000 1.086 214 I HN 0.237 nan 8.210 nan 0.000 0.433 215 Q N 1.683 121.480 119.800 -0.005 0.000 2.123 215 Q HA -0.162 4.178 4.340 -0.000 0.000 0.199 215 Q C 1.973 177.963 176.000 -0.017 0.000 0.966 215 Q CA 1.668 57.465 55.803 -0.011 0.000 0.845 215 Q CB 0.056 28.795 28.738 0.001 0.000 0.907 215 Q HN 0.370 nan 8.270 nan 0.000 0.439 216 K N -0.052 120.340 120.400 -0.014 0.000 1.984 216 K HA -0.032 4.288 4.320 -0.000 0.000 0.209 216 K C 1.989 178.573 176.600 -0.026 0.000 1.046 216 K CA 1.591 57.869 56.287 -0.016 0.000 0.934 216 K CB -0.296 32.197 32.500 -0.012 0.000 0.717 216 K HN 0.199 nan 8.250 nan 0.000 0.438 217 I N 1.537 122.085 120.570 -0.036 0.000 2.657 217 I HA -0.250 3.920 4.170 -0.000 0.000 0.261 217 I C 0.296 176.378 176.117 -0.059 0.000 1.212 217 I CA 0.652 61.921 61.300 -0.051 0.000 1.453 217 I CB -0.845 37.111 38.000 -0.074 0.000 1.092 217 I HN 0.441 nan 8.210 nan 0.000 0.452 218 N N 1.449 120.118 118.700 -0.052 0.000 2.727 218 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 218 N C -0.185 175.284 175.510 -0.067 0.000 1.040 218 N CA -0.300 52.722 53.050 -0.047 0.000 0.712 218 N CB -0.635 37.832 38.487 -0.032 0.000 0.912 218 N HN 0.289 nan 8.380 nan 0.000 0.545 219 L N 1.100 122.257 121.223 -0.110 0.000 2.410 219 L HA 0.269 4.609 4.340 -0.000 0.000 0.273 219 L C 1.015 177.841 176.870 -0.073 0.000 1.152 219 L CA -0.165 54.565 54.840 -0.183 0.000 0.855 219 L CB 0.807 42.655 42.059 -0.351 0.000 1.129 219 L HN 0.297 nan 8.230 nan 0.000 0.463 220 A N 6.870 129.703 122.820 0.021 0.000 2.527 220 A HA 0.433 4.753 4.320 -0.000 0.000 0.313 220 A C -0.088 177.584 177.584 0.148 0.000 1.410 220 A CA -0.320 51.762 52.037 0.075 0.000 1.060 220 A CB -0.529 18.521 19.000 0.085 0.000 1.137 220 A HN 0.649 nan 8.150 nan 0.000 0.542 221 I N 3.137 123.750 120.570 0.072 0.000 2.287 221 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 221 I C 1.204 177.325 176.117 0.007 0.000 1.069 221 I CA -0.117 61.226 61.300 0.071 0.000 1.237 221 I CB 1.293 39.290 38.000 -0.004 0.000 1.418 221 I HN 0.838 nan 8.210 nan 0.000 0.481 222 K N 4.165 124.570 120.400 0.009 0.000 2.323 222 K HA 0.071 4.391 4.320 -0.000 0.000 0.197 222 K C 0.353 176.941 176.600 -0.020 0.000 1.043 222 K CA 0.744 57.020 56.287 -0.017 0.000 0.997 222 K CB 0.507 32.992 32.500 -0.026 0.000 0.807 222 K HN 0.730 nan 8.250 nan 0.000 0.497 223 T N -1.968 112.574 114.554 -0.020 0.000 2.957 223 T HA 0.436 4.786 4.350 -0.000 0.000 0.336 223 T C -0.954 173.736 174.700 -0.017 0.000 1.462 223 T CA -0.939 61.161 62.100 0.000 0.000 1.073 223 T CB 1.157 70.027 68.868 0.004 0.000 1.319 223 T HN 0.002 nan 8.240 nan 0.000 0.485 224 I N 2.258 122.844 120.570 0.028 0.000 2.410 224 I HA 0.615 4.785 4.170 -0.000 0.000 0.286 224 I C 0.129 176.277 176.117 0.052 0.000 1.009 224 I CA -1.225 60.081 61.300 0.010 0.000 1.111 224 I CB 1.798 39.754 38.000 -0.073 0.000 1.262 224 I HN 0.978 nan 8.210 nan 0.000 0.443 225 A N 9.216 131.986 122.820 -0.084 0.000 2.690 225 A HA 0.606 4.926 4.320 -0.000 0.000 0.342 225 A C -2.452 175.139 177.584 0.012 0.000 1.410 225 A CA -1.474 50.471 52.037 -0.154 0.000 0.958 225 A CB -0.240 18.360 19.000 -0.667 0.000 1.153 225 A HN 0.351 nan 8.150 nan 0.000 0.497 226 P HA 0.094 nan 4.420 nan 0.000 0.275 226 P C 0.951 178.310 177.300 0.098 0.000 1.266 226 P CA -0.013 63.133 63.100 0.077 0.000 0.793 226 P CB 1.001 32.735 31.700 0.057 0.000 1.074 227 S N -1.676 113.993 115.700 -0.051 0.000 2.489 227 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 227 S C 0.654 175.064 174.600 -0.318 0.000 0.995 227 S CA 0.502 58.578 58.200 -0.207 0.000 0.934 227 S CB -0.678 62.202 63.200 -0.534 0.000 0.771 227 S HN 0.490 nan 8.310 nan 0.000 0.522 228 H N 0.649 119.659 119.070 -0.100 0.000 2.667 228 H HA 0.574 5.130 4.556 -0.000 0.000 0.353 228 H C 0.919 176.071 175.328 -0.293 0.000 1.072 228 H CA 0.128 56.038 56.048 -0.231 0.000 1.214 228 H CB 1.323 30.838 29.762 -0.412 0.000 1.600 228 H HN 0.452 nan 8.280 nan 0.000 0.527 229 G N 2.096 110.787 108.800 -0.182 0.000 2.527 229 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.227 229 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.227 229 G C -0.487 174.210 174.900 -0.339 0.000 1.291 229 G CA -0.477 44.463 45.100 -0.266 0.000 0.904 229 G HN 0.470 nan 8.290 nan 0.000 0.577 230 I N 0.854 121.164 120.570 -0.433 0.000 2.823 230 I HA 0.467 4.637 4.170 -0.000 0.000 0.290 230 I C 0.945 176.673 176.117 -0.649 0.000 1.091 230 I CA -0.426 60.530 61.300 -0.574 0.000 1.365 230 I CB 0.962 38.584 38.000 -0.629 0.000 1.427 230 I HN 0.435 nan 8.210 nan 0.000 0.583 231 I N 4.833 125.028 120.570 -0.624 0.000 2.328 231 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 231 I C -0.998 174.934 176.117 -0.308 0.000 1.012 231 I CA -0.551 60.487 61.300 -0.436 0.000 1.195 231 I CB 0.423 38.182 38.000 -0.402 0.000 1.350 231 I HN 0.510 nan 8.210 nan 0.000 0.464 232 W N 7.092 128.360 121.300 -0.053 0.000 2.771 232 W HA 0.135 4.795 4.660 0.000 0.000 0.407 232 W C 1.633 178.147 176.519 -0.008 0.000 1.221 232 W CA -0.278 57.041 57.345 -0.045 0.000 1.539 232 W CB -0.048 29.338 29.460 -0.123 0.000 1.647 232 W HN 0.543 nan 8.180 nan 0.000 0.469 233 R N 1.799 122.421 120.500 0.202 0.000 2.191 233 R HA 0.035 4.375 4.340 -0.000 0.000 0.196 233 R C 1.533 177.868 176.300 0.057 0.000 0.991 233 R CA 0.588 56.770 56.100 0.136 0.000 1.075 233 R CB 0.078 30.480 30.300 0.170 0.000 1.040 233 R HN 0.197 nan 8.270 nan 0.000 0.526 234 K N 0.520 120.962 120.400 0.071 0.000 2.262 234 K HA 0.011 4.331 4.320 -0.000 0.000 0.200 234 K C -0.505 176.124 176.600 0.049 0.000 1.049 234 K CA 0.938 57.246 56.287 0.035 0.000 0.979 234 K CB 0.442 32.959 32.500 0.028 0.000 0.773 234 K HN 0.076 nan 8.250 nan 0.000 0.474 235 D N -1.206 119.254 120.400 0.101 0.000 2.752 235 D HA 0.164 4.804 4.640 -0.000 0.000 0.242 235 D C -2.447 173.870 176.300 0.028 0.000 1.295 235 D CA -1.357 52.677 54.000 0.057 0.000 0.846 235 D CB 1.005 41.839 40.800 0.057 0.000 1.454 235 D HN -0.169 nan 8.370 nan 0.000 0.535 236 P HA 0.075 nan 4.420 nan 0.000 0.223 236 P C 1.478 178.588 177.300 -0.317 0.000 1.151 236 P CA 0.713 63.700 63.100 -0.189 0.000 0.787 236 P CB 0.419 32.029 31.700 -0.151 0.000 0.788 237 G N 0.789 109.468 108.800 -0.202 0.000 2.459 237 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 237 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 237 G C 1.657 176.410 174.900 -0.246 0.000 1.183 237 G CA 0.571 45.552 45.100 -0.199 0.000 0.776 237 G HN 0.137 nan 8.290 nan 0.000 0.552 238 R N 0.000 120.363 120.500 -0.229 0.000 2.105 238 R HA -0.002 4.338 4.340 -0.000 0.000 0.239 238 R C 2.318 178.389 176.300 -0.382 0.000 1.135 238 R CA 0.570 56.524 56.100 -0.243 0.000 0.967 238 R CB -0.945 29.264 30.300 -0.151 0.000 0.861 238 R HN 0.351 nan 8.270 nan 0.000 0.442 239 I N 1.010 121.208 120.570 -0.620 0.000 2.500 239 I HA -0.095 4.075 4.170 -0.000 0.000 0.252 239 I C 2.074 177.884 176.117 -0.512 0.000 1.142 239 I CA 0.769 61.604 61.300 -0.777 0.000 1.451 239 I CB -0.424 36.584 38.000 -1.653 0.000 1.093 239 I HN 0.042 nan 8.210 nan 0.000 0.430 240 I N 0.333 120.594 120.570 -0.514 0.000 2.286 240 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 240 I C 2.213 178.233 176.117 -0.161 0.000 1.104 240 I CA 0.956 62.061 61.300 -0.325 0.000 1.397 240 I CB -0.310 37.496 38.000 -0.323 0.000 1.072 240 I HN 0.224 nan 8.210 nan 0.000 0.417 241 E N 1.387 121.457 120.200 -0.217 0.000 2.051 241 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 241 E C 2.374 178.805 176.600 -0.281 0.000 0.991 241 E CA 1.351 57.634 56.400 -0.195 0.000 0.799 241 E CB -0.225 29.360 29.700 -0.192 0.000 0.748 241 E HN 0.495 nan 8.360 nan 0.000 0.449 242 A N 0.923 123.493 122.820 -0.416 0.000 1.883 242 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 242 A C 1.973 179.018 177.584 -0.899 0.000 1.186 242 A CA 1.440 52.965 52.037 -0.853 0.000 0.624 242 A CB -0.893 17.526 19.000 -0.969 0.000 0.822 242 A HN 0.247 nan 8.150 nan 0.000 0.444 243 Y N -0.066 119.965 120.300 -0.448 0.000 2.181 243 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 243 Y C 2.963 178.865 175.900 0.003 0.000 1.146 243 Y CA 0.804 58.913 58.100 0.016 0.000 1.164 243 Y CB -0.743 37.950 38.460 0.388 0.000 0.982 243 Y HN 0.338 nan 8.280 nan 0.000 0.515 244 A N -0.165 122.723 122.820 0.113 0.000 1.908 244 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 244 A C 2.392 179.966 177.584 -0.017 0.000 1.181 244 A CA 1.860 53.937 52.037 0.068 0.000 0.627 244 A CB -0.621 18.391 19.000 0.021 0.000 0.818 244 A HN 0.387 nan 8.150 nan 0.000 0.445 245 R N -1.398 119.005 120.500 -0.161 0.000 2.062 245 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 245 R C 2.087 178.330 176.300 -0.096 0.000 1.136 245 R CA 1.643 57.637 56.100 -0.178 0.000 0.948 245 R CB -0.333 29.772 30.300 -0.325 0.000 0.845 245 R HN 0.747 nan 8.270 nan 0.000 0.430 246 W N 0.248 121.420 121.300 -0.214 0.000 2.342 246 W HA -0.106 4.554 4.660 -0.000 0.000 0.297 246 W C 2.273 178.647 176.519 -0.241 0.000 1.213 246 W CA 0.879 57.998 57.345 -0.377 0.000 1.251 246 W CB -1.041 27.865 29.460 -0.924 0.000 1.136 246 W HN 0.258 nan 8.180 nan 0.000 0.526 247 A N 0.501 123.384 122.820 0.106 0.000 1.877 247 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 247 A C 1.935 179.609 177.584 0.150 0.000 1.186 247 A CA 1.960 54.133 52.037 0.227 0.000 0.620 247 A CB -0.863 18.300 19.000 0.272 0.000 0.822 247 A HN 0.372 nan 8.150 nan 0.000 0.443 248 E N -1.599 118.659 120.200 0.097 0.000 2.038 248 E HA 0.011 4.361 4.350 -0.000 0.000 0.195 248 E C 1.303 177.945 176.600 0.071 0.000 1.000 248 E CA 0.815 57.258 56.400 0.072 0.000 0.803 248 E CB -0.330 29.395 29.700 0.041 0.000 0.750 248 E HN 0.899 nan 8.360 nan 0.000 0.448 249 G N 1.285 110.128 108.800 0.072 0.000 2.165 249 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.226 249 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.226 249 G C 0.501 175.432 174.900 0.052 0.000 1.035 249 G CA 0.617 45.758 45.100 0.069 0.000 0.744 249 G HN 0.326 nan 8.290 nan 0.000 0.501 250 Q N -0.288 119.538 119.800 0.043 0.000 2.167 250 Q HA 0.302 4.642 4.340 -0.000 0.000 0.202 250 Q C 1.920 177.941 176.000 0.035 0.000 0.970 250 Q CA 1.924 57.746 55.803 0.032 0.000 0.855 250 Q CB -0.198 28.552 28.738 0.021 0.000 0.911 250 Q HN 2.099 nan 8.270 nan 0.000 0.438 251 G N 0.730 109.559 108.800 0.048 0.000 2.698 251 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.233 251 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.233 251 G C -0.870 174.056 174.900 0.043 0.000 1.352 251 G CA 0.042 45.172 45.100 0.051 0.000 0.879 251 G HN 0.342 nan 8.290 nan 0.000 0.567 252 K N -0.892 119.532 120.400 0.040 0.000 2.508 252 K HA 0.681 5.001 4.320 -0.000 0.000 0.260 252 K C 0.356 176.970 176.600 0.024 0.000 0.949 252 K CA -0.278 56.029 56.287 0.033 0.000 0.834 252 K CB 1.807 34.333 32.500 0.043 0.000 1.365 252 K HN 1.411 nan 8.250 nan 0.000 0.437 253 A N 3.302 126.131 122.820 0.015 0.000 3.046 253 A HA 0.041 4.361 4.320 -0.000 0.000 0.259 253 A C -0.122 177.465 177.584 0.006 0.000 1.843 253 A CA 0.583 52.624 52.037 0.007 0.000 1.451 253 A CB -0.649 18.352 19.000 0.000 0.000 1.025 253 A HN 0.475 nan 8.150 nan 0.000 0.625 254 K N 0.409 120.817 120.400 0.013 0.000 2.395 254 K HA 0.776 5.096 4.320 -0.000 0.000 0.247 254 K C -1.195 175.415 176.600 0.017 0.000 0.973 254 K CA -0.474 55.822 56.287 0.015 0.000 0.828 254 K CB 2.023 34.541 32.500 0.030 0.000 1.272 254 K HN 0.381 nan 8.250 nan 0.000 0.439 255 A N 2.301 125.131 122.820 0.016 0.000 2.422 255 A HA 0.537 4.857 4.320 -0.000 0.000 0.302 255 A C -1.497 176.115 177.584 0.046 0.000 1.041 255 A CA -0.691 51.361 52.037 0.024 0.000 0.708 255 A CB 1.730 20.730 19.000 0.000 0.000 1.257 255 A HN 0.343 nan 8.150 nan 0.000 0.414 256 V N 3.458 123.423 119.914 0.085 0.000 2.370 256 V HA 0.420 4.540 4.120 -0.000 0.000 0.283 256 V C -0.380 175.816 176.094 0.170 0.000 1.023 256 V CA -0.140 62.250 62.300 0.149 0.000 0.857 256 V CB 1.177 33.124 31.823 0.206 0.000 0.985 256 V HN 0.707 nan 8.190 nan 0.000 0.443 257 I N 4.559 125.241 120.570 0.187 0.000 2.355 257 I HA 0.716 4.886 4.170 -0.000 0.000 0.288 257 I C 0.257 176.591 176.117 0.361 0.000 0.999 257 I CA -0.355 61.091 61.300 0.243 0.000 1.163 257 I CB 1.638 39.736 38.000 0.163 0.000 1.316 257 I HN 0.667 nan 8.210 nan 0.000 0.454 258 A N 7.069 130.108 122.820 0.365 0.000 2.350 258 A HA 0.914 5.234 4.320 -0.000 0.000 0.324 258 A C -1.056 176.738 177.584 0.349 0.000 1.118 258 A CA -0.347 51.903 52.037 0.354 0.000 0.783 258 A CB 1.187 20.303 19.000 0.194 0.000 1.236 258 A HN 0.798 nan 8.150 nan 0.000 0.457 259 Y N -0.615 119.739 120.300 0.090 0.000 2.930 259 Y HA 0.791 5.341 4.550 -0.000 0.000 0.336 259 Y C -1.642 174.264 175.900 0.011 0.000 1.416 259 Y CA -0.947 57.155 58.100 0.002 0.000 1.091 259 Y CB 0.849 39.349 38.460 0.068 0.000 1.631 259 Y HN 0.599 nan 8.280 nan 0.000 0.436 260 D N -0.352 119.803 120.400 -0.407 0.000 2.728 260 D HA 0.459 5.099 4.640 -0.000 0.000 0.249 260 D C -1.623 174.644 176.300 -0.055 0.000 1.225 260 D CA 0.349 54.069 54.000 -0.468 0.000 0.748 260 D CB 2.538 43.150 40.800 -0.313 0.000 1.326 260 D HN 1.033 nan 8.370 nan 0.000 0.426 261 T N -1.637 112.898 114.554 -0.031 0.000 2.754 261 T HA 0.564 4.914 4.350 -0.000 0.000 0.296 261 T C 0.490 175.134 174.700 -0.093 0.000 1.205 261 T CA -0.513 61.605 62.100 0.030 0.000 1.009 261 T CB 1.668 70.639 68.868 0.171 0.000 1.368 261 T HN 0.337 nan 8.240 nan 0.000 0.509 262 M N -1.335 118.177 119.600 -0.147 0.000 2.740 262 M HA 0.368 4.848 4.480 -0.000 0.000 0.253 262 M C 0.389 176.304 176.300 -0.641 0.000 1.341 262 M CA 0.399 55.423 55.300 -0.460 0.000 1.176 262 M CB 0.712 33.010 32.600 -0.504 0.000 1.310 262 M HN 0.679 nan 8.290 nan 0.000 0.531 263 W N 0.352 121.696 121.300 0.074 0.000 2.407 263 W HA 0.492 5.152 4.660 -0.000 0.000 0.370 263 W C 0.299 176.863 176.519 0.075 0.000 0.928 263 W CA -0.405 56.981 57.345 0.070 0.000 2.005 263 W CB 0.640 30.144 29.460 0.073 0.000 1.171 263 W HN 0.056 nan 8.180 nan 0.000 0.572 264 L N -2.018 119.351 121.223 0.243 0.000 2.962 264 L HA -0.463 3.877 4.340 -0.000 0.000 0.424 264 L C 2.038 179.011 176.870 0.172 0.000 0.702 264 L CA 1.238 56.197 54.840 0.197 0.000 3.054 264 L CB -1.789 40.374 42.059 0.174 0.000 0.739 264 L HN -0.077 nan 8.230 nan 0.000 0.730 265 S N -0.255 115.553 115.700 0.180 0.000 2.378 265 S HA -0.277 4.193 4.470 -0.000 0.000 0.229 265 S C 1.635 176.316 174.600 0.136 0.000 1.052 265 S CA 2.521 60.805 58.200 0.141 0.000 1.084 265 S CB -0.450 62.836 63.200 0.143 0.000 0.950 265 S HN 0.643 nan 8.310 nan 0.000 0.440 266 T N 1.313 115.969 114.554 0.170 0.000 2.833 266 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 266 T C 1.785 176.594 174.700 0.182 0.000 1.054 266 T CA 1.383 63.616 62.100 0.222 0.000 1.135 266 T CB -0.257 68.749 68.868 0.230 0.000 0.869 266 T HN 0.579 nan 8.240 nan 0.000 0.466 267 E N 1.167 121.452 120.200 0.141 0.000 2.051 267 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 267 E C 2.096 178.644 176.600 -0.087 0.000 0.991 267 E CA 1.091 57.457 56.400 -0.057 0.000 0.799 267 E CB 0.022 29.827 29.700 0.174 0.000 0.748 267 E HN 0.407 nan 8.360 nan 0.000 0.449 268 K N -0.035 120.377 120.400 0.019 0.000 2.063 268 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 268 K C 2.264 178.869 176.600 0.009 0.000 1.048 268 K CA 1.921 58.228 56.287 0.032 0.000 0.928 268 K CB -0.170 32.359 32.500 0.050 0.000 0.713 268 K HN 0.244 nan 8.250 nan 0.000 0.442 269 M N 0.294 119.888 119.600 -0.010 0.000 2.117 269 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 269 M C 2.457 178.566 176.300 -0.319 0.000 1.065 269 M CA 1.595 56.830 55.300 -0.109 0.000 1.114 269 M CB -0.438 32.156 32.600 -0.010 0.000 1.361 269 M HN 0.247 nan 8.290 nan 0.000 0.408 270 A N -0.604 122.043 122.820 -0.289 0.000 1.908 270 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 270 A C 1.822 179.259 177.584 -0.246 0.000 1.181 270 A CA 2.220 54.020 52.037 -0.396 0.000 0.627 270 A CB -1.027 17.655 19.000 -0.529 0.000 0.818 270 A HN 0.538 nan 8.150 nan 0.000 0.445 271 H N -0.094 118.835 119.070 -0.235 0.000 2.299 271 H HA 0.072 4.628 4.556 -0.000 0.000 0.302 271 H C 2.285 177.547 175.328 -0.110 0.000 1.078 271 H CA 1.869 57.833 56.048 -0.141 0.000 1.323 271 H CB -0.466 29.242 29.762 -0.089 0.000 1.381 271 H HN 0.384 nan 8.280 nan 0.000 0.498 272 A N 0.818 123.572 122.820 -0.109 0.000 1.859 272 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 272 A C 2.612 180.098 177.584 -0.162 0.000 1.209 272 A CA 2.100 54.073 52.037 -0.106 0.000 0.639 272 A CB -1.277 17.691 19.000 -0.052 0.000 0.835 272 A HN 0.476 nan 8.150 nan 0.000 0.450 273 L N -1.344 119.733 121.223 -0.243 0.000 2.081 273 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 273 L C 2.852 179.574 176.870 -0.246 0.000 1.080 273 L CA 1.983 56.656 54.840 -0.278 0.000 0.754 273 L CB -0.479 41.338 42.059 -0.404 0.000 0.893 273 L HN 0.606 nan 8.230 nan 0.000 0.433 274 M N -0.231 119.226 119.600 -0.238 0.000 2.067 274 M HA -0.234 4.246 4.480 -0.000 0.000 0.260 274 M C 1.816 177.992 176.300 -0.208 0.000 1.069 274 M CA 1.965 57.146 55.300 -0.199 0.000 1.117 274 M CB -0.181 32.316 32.600 -0.173 0.000 1.334 274 M HN 0.185 nan 8.290 nan 0.000 0.407 275 D N 0.200 120.449 120.400 -0.252 0.000 2.116 275 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 275 D C 1.877 178.091 176.300 -0.142 0.000 0.998 275 D CA 1.820 55.734 54.000 -0.142 0.000 0.836 275 D CB -0.842 39.917 40.800 -0.068 0.000 0.951 275 D HN 0.607 nan 8.370 nan 0.000 0.449 276 G N 0.418 109.000 108.800 -0.363 0.000 2.442 276 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 276 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 276 G C 1.818 176.445 174.900 -0.455 0.000 1.141 276 G CA 0.396 44.970 45.100 -0.877 0.000 0.763 276 G HN 0.248 nan 8.290 nan 0.000 0.554 277 L N 0.138 121.192 121.223 -0.282 0.000 2.027 277 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 277 L C 3.031 179.821 176.870 -0.134 0.000 1.074 277 L CA 0.538 55.268 54.840 -0.182 0.000 0.745 277 L CB -0.399 41.578 42.059 -0.138 0.000 0.898 277 L HN 0.099 nan 8.230 nan 0.000 0.433 278 V N -0.049 119.795 119.914 -0.117 0.000 2.343 278 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 278 V C 2.746 178.804 176.094 -0.059 0.000 1.051 278 V CA 1.725 63.981 62.300 -0.072 0.000 1.036 278 V CB -1.189 30.599 31.823 -0.057 0.000 0.654 278 V HN 0.486 nan 8.190 nan 0.000 0.451 279 A N 0.962 123.740 122.820 -0.071 0.000 1.908 279 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 279 A C 2.275 179.826 177.584 -0.055 0.000 1.181 279 A CA 1.895 53.912 52.037 -0.033 0.000 0.627 279 A CB -1.195 17.802 19.000 -0.006 0.000 0.818 279 A HN 0.586 nan 8.150 nan 0.000 0.445 280 G N -1.524 107.214 108.800 -0.104 0.000 2.882 280 G HA2 0.349 4.309 3.960 -0.000 0.000 0.206 280 G HA3 0.349 4.309 3.960 -0.000 0.000 0.206 280 G C 1.079 175.947 174.900 -0.052 0.000 1.155 280 G CA 0.556 45.607 45.100 -0.082 0.000 0.800 280 G HN 1.706 nan 8.290 nan 0.000 0.524 281 G N -1.642 107.133 108.800 -0.043 0.000 2.248 281 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.263 281 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.263 281 G C 0.087 174.970 174.900 -0.028 0.000 1.082 281 G CA 0.032 45.115 45.100 -0.028 0.000 0.863 281 G HN 0.609 nan 8.290 nan 0.000 0.495 282 C N -0.166 119.111 119.300 -0.038 0.000 2.493 282 C HA 0.719 5.179 4.460 -0.000 0.000 0.326 282 C C 0.594 175.567 174.990 -0.029 0.000 1.200 282 C CA -0.769 58.230 59.018 -0.033 0.000 1.739 282 C CB 1.619 29.332 27.740 -0.045 0.000 2.300 282 C HN 0.663 nan 8.230 nan 0.000 0.500 283 E N 2.304 122.494 120.200 -0.017 0.000 2.283 283 E HA 0.577 4.927 4.350 -0.000 0.000 0.278 283 E C -1.300 175.289 176.600 -0.019 0.000 1.027 283 E CA -0.187 56.205 56.400 -0.014 0.000 0.843 283 E CB 0.951 30.651 29.700 -0.000 0.000 1.062 283 E HN 0.524 nan 8.360 nan 0.000 0.401 284 V N 4.527 124.422 119.914 -0.031 0.000 2.735 284 V HA 0.405 4.525 4.120 -0.000 0.000 0.310 284 V C -0.531 175.520 176.094 -0.071 0.000 1.061 284 V CA -0.965 61.310 62.300 -0.042 0.000 0.913 284 V CB 2.069 33.859 31.823 -0.056 0.000 1.005 284 V HN 0.614 nan 8.190 nan 0.000 0.428 285 K N 4.084 124.428 120.400 -0.094 0.000 2.413 285 K HA 0.567 4.887 4.320 -0.000 0.000 0.257 285 K C -1.291 175.105 176.600 -0.341 0.000 0.946 285 K CA -0.396 55.738 56.287 -0.256 0.000 0.823 285 K CB 2.408 34.798 32.500 -0.184 0.000 1.109 285 K HN 0.531 nan 8.250 nan 0.000 0.427 286 L N 3.983 124.951 121.223 -0.424 0.000 2.296 286 L HA 0.499 4.839 4.340 -0.000 0.000 0.286 286 L C -1.286 175.372 176.870 -0.352 0.000 1.023 286 L CA -0.779 53.931 54.840 -0.217 0.000 0.812 286 L CB 0.511 42.543 42.059 -0.044 0.000 1.223 286 L HN 0.432 nan 8.230 nan 0.000 0.421 287 F N 3.722 123.791 119.950 0.199 0.000 2.496 287 F HA 0.320 4.847 4.527 -0.000 0.000 0.341 287 F C 0.130 175.966 175.800 0.060 0.000 1.134 287 F CA -0.846 57.226 58.000 0.120 0.000 0.968 287 F CB 1.509 40.547 39.000 0.063 0.000 1.205 287 F HN 0.283 nan 8.300 nan 0.000 0.436 288 K N 4.858 125.332 120.400 0.124 0.000 2.250 288 K HA 0.299 4.619 4.320 -0.000 0.000 0.285 288 K C 0.900 177.412 176.600 -0.146 0.000 1.097 288 K CA -0.138 55.974 56.287 -0.291 0.000 0.913 288 K CB 0.345 32.723 32.500 -0.203 0.000 1.179 288 K HN 0.820 nan 8.250 nan 0.000 0.462 289 L N 2.351 123.468 121.223 -0.177 0.000 2.064 289 L HA -0.317 4.023 4.340 -0.000 0.000 0.216 289 L C 2.230 179.038 176.870 -0.103 0.000 1.077 289 L CA 1.971 56.743 54.840 -0.114 0.000 0.766 289 L CB -0.681 41.304 42.059 -0.124 0.000 0.890 289 L HN 0.745 nan 8.230 nan 0.000 0.435 290 S N -1.743 113.880 115.700 -0.128 0.000 2.595 290 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 290 S C 1.219 175.782 174.600 -0.061 0.000 0.974 290 S CA 0.663 58.806 58.200 -0.095 0.000 0.942 290 S CB 0.109 63.244 63.200 -0.109 0.000 0.766 290 S HN 0.233 nan 8.310 nan 0.000 0.536 291 V N 0.753 120.640 119.914 -0.045 0.000 3.276 291 V HA 0.358 4.478 4.120 -0.000 0.000 0.319 291 V C -0.032 176.076 176.094 0.023 0.000 1.476 291 V CA -0.044 62.250 62.300 -0.010 0.000 1.097 291 V CB 0.386 32.206 31.823 -0.006 0.000 0.988 291 V HN 0.439 nan 8.190 nan 0.000 0.473 292 S N -0.188 115.520 115.700 0.014 0.000 2.671 292 S HA 0.549 5.019 4.470 -0.000 0.000 0.299 292 S C -1.072 173.507 174.600 -0.035 0.000 1.116 292 S CA -0.571 57.645 58.200 0.027 0.000 0.912 292 S CB 2.428 65.674 63.200 0.077 0.000 1.130 292 S HN 0.299 nan 8.310 nan 0.000 0.501 293 D N 0.162 120.535 120.400 -0.047 0.000 2.313 293 D HA 0.274 4.914 4.640 -0.000 0.000 0.239 293 D C 1.096 177.294 176.300 -0.170 0.000 1.142 293 D CA -0.447 53.526 54.000 -0.045 0.000 0.847 293 D CB 0.601 41.443 40.800 0.069 0.000 1.082 293 D HN 0.373 nan 8.370 nan 0.000 0.480 294 R N 2.739 123.144 120.500 -0.158 0.000 2.139 294 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 294 R C 1.353 177.506 176.300 -0.245 0.000 1.145 294 R CA 1.026 57.004 56.100 -0.204 0.000 0.976 294 R CB -0.172 30.039 30.300 -0.149 0.000 0.866 294 R HN 0.510 nan 8.270 nan 0.000 0.449 295 N N 0.657 119.205 118.700 -0.254 0.000 2.188 295 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 295 N C 1.145 176.460 175.510 -0.324 0.000 1.018 295 N CA 1.152 53.986 53.050 -0.360 0.000 0.858 295 N CB -0.154 37.990 38.487 -0.572 0.000 0.989 295 N HN 0.238 nan 8.380 nan 0.000 0.426 296 D N 0.815 121.063 120.400 -0.253 0.000 2.117 296 D HA -0.055 4.585 4.640 -0.000 0.000 0.198 296 D C 2.148 178.265 176.300 -0.305 0.000 0.982 296 D CA 0.498 54.388 54.000 -0.182 0.000 0.828 296 D CB -0.033 40.741 40.800 -0.044 0.000 0.967 296 D HN -0.012 nan 8.370 nan 0.000 0.464 297 V N 1.951 121.546 119.914 -0.533 0.000 2.255 297 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 297 V C 2.582 178.471 176.094 -0.342 0.000 1.051 297 V CA 1.028 62.859 62.300 -0.782 0.000 1.018 297 V CB -0.310 31.037 31.823 -0.793 0.000 0.641 297 V HN 0.195 nan 8.190 nan 0.000 0.445 298 I N 0.222 120.636 120.570 -0.261 0.000 2.248 298 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 298 I C 2.506 178.534 176.117 -0.147 0.000 1.107 298 I CA 1.978 63.173 61.300 -0.175 0.000 1.373 298 I CB -1.053 36.841 38.000 -0.177 0.000 1.055 298 I HN 0.449 nan 8.210 nan 0.000 0.418 299 K N 0.886 121.189 120.400 -0.163 0.000 2.032 299 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 299 K C 1.959 178.507 176.600 -0.086 0.000 1.048 299 K CA 1.475 57.681 56.287 -0.135 0.000 0.927 299 K CB 0.049 32.484 32.500 -0.108 0.000 0.712 299 K HN 0.144 nan 8.250 nan 0.000 0.441 300 E N 0.857 121.042 120.200 -0.025 0.000 2.118 300 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 300 E C 2.006 178.633 176.600 0.044 0.000 0.992 300 E CA 1.134 57.575 56.400 0.068 0.000 0.804 300 E CB -0.205 29.642 29.700 0.245 0.000 0.741 300 E HN 0.481 nan 8.360 nan 0.000 0.458 301 I N 0.668 121.244 120.570 0.010 0.000 2.454 301 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 301 I C 2.420 178.527 176.117 -0.017 0.000 1.156 301 I CA 0.240 61.545 61.300 0.008 0.000 1.433 301 I CB -0.242 37.752 38.000 -0.010 0.000 1.082 301 I HN 0.090 nan 8.210 nan 0.000 0.432 302 L N 1.056 122.239 121.223 -0.067 0.000 1.991 302 L HA -0.332 4.008 4.340 -0.000 0.000 0.221 302 L C 2.048 178.895 176.870 -0.039 0.000 1.079 302 L CA 2.166 56.941 54.840 -0.107 0.000 0.778 302 L CB -0.689 41.200 42.059 -0.282 0.000 0.893 302 L HN 0.247 nan 8.230 nan 0.000 0.437 303 D N -0.230 120.165 120.400 -0.008 0.000 2.183 303 D HA 0.037 4.677 4.640 -0.000 0.000 0.203 303 D C 1.024 177.352 176.300 0.048 0.000 0.969 303 D CA 0.908 54.941 54.000 0.055 0.000 0.842 303 D CB -0.162 40.685 40.800 0.079 0.000 0.957 303 D HN 0.470 nan 8.370 nan 0.000 0.484 304 A N 0.709 123.553 122.820 0.039 0.000 2.483 304 A HA 0.092 4.412 4.320 -0.000 0.000 0.238 304 A C 1.117 178.721 177.584 0.033 0.000 1.070 304 A CA 0.129 52.190 52.037 0.040 0.000 0.770 304 A CB 0.383 19.414 19.000 0.050 0.000 1.008 304 A HN 0.084 nan 8.150 nan 0.000 0.497 305 R N 0.404 120.922 120.500 0.029 0.000 2.365 305 R HA 0.352 4.692 4.340 -0.000 0.000 0.223 305 R C 0.083 176.396 176.300 0.022 0.000 0.899 305 R CA 0.744 56.859 56.100 0.024 0.000 1.059 305 R CB 0.522 30.834 30.300 0.019 0.000 1.086 305 R HN 0.744 nan 8.270 nan 0.000 0.522 306 A N 0.693 123.528 122.820 0.026 0.000 2.422 306 A HA 0.597 4.917 4.320 -0.000 0.000 0.302 306 A C -1.062 176.550 177.584 0.047 0.000 1.041 306 A CA -0.507 51.548 52.037 0.029 0.000 0.708 306 A CB 1.963 20.974 19.000 0.017 0.000 1.257 306 A HN -0.031 nan 8.150 nan 0.000 0.414 307 V N 3.789 123.736 119.914 0.054 0.000 2.443 307 V HA 0.438 4.558 4.120 -0.000 0.000 0.293 307 V C -0.648 175.505 176.094 0.099 0.000 1.021 307 V CA -0.307 62.037 62.300 0.074 0.000 0.848 307 V CB 1.215 33.070 31.823 0.053 0.000 0.998 307 V HN 0.749 nan 8.190 nan 0.000 0.424 308 L N 5.422 126.734 121.223 0.149 0.000 2.341 308 L HA 0.778 5.118 4.340 -0.000 0.000 0.278 308 L C -0.785 176.251 176.870 0.276 0.000 1.005 308 L CA -0.838 54.146 54.840 0.240 0.000 0.818 308 L CB 1.919 44.148 42.059 0.283 0.000 1.259 308 L HN 0.312 nan 8.230 nan 0.000 0.418 309 V N 1.585 121.598 119.914 0.165 0.000 2.531 309 V HA 0.783 4.903 4.120 -0.000 0.000 0.301 309 V C 0.360 176.159 176.094 -0.491 0.000 1.034 309 V CA -0.379 61.897 62.300 -0.040 0.000 0.865 309 V CB 1.843 33.643 31.823 -0.038 0.000 0.995 309 V HN 0.957 nan 8.190 nan 0.000 0.424 310 G N 1.998 110.306 108.800 -0.820 0.000 2.600 310 G HA2 0.800 4.760 3.960 -0.000 0.000 0.303 310 G HA3 0.800 4.760 3.960 -0.000 0.000 0.303 310 G C -0.885 173.734 174.900 -0.468 0.000 1.253 310 G CA -0.567 43.706 45.100 -1.378 0.000 0.974 310 G HN 1.019 nan 8.290 nan 0.000 0.483 311 S N 0.203 115.711 115.700 -0.321 0.000 2.675 311 S HA 0.574 5.044 4.470 -0.000 0.000 0.297 311 S C -3.116 171.441 174.600 -0.072 0.000 1.035 311 S CA -0.636 57.489 58.200 -0.126 0.000 0.852 311 S CB 1.725 64.849 63.200 -0.126 0.000 1.051 311 S HN 0.366 nan 8.310 nan 0.000 0.451 312 P HA 0.377 nan 4.420 nan 0.000 0.293 312 P C -0.714 176.556 177.300 -0.051 0.000 1.298 312 P CA -0.170 62.919 63.100 -0.019 0.000 0.757 312 P CB 0.306 32.007 31.700 0.001 0.000 1.262 313 T N -2.322 112.188 114.554 -0.073 0.000 2.809 313 T HA 0.753 5.103 4.350 -0.000 0.000 0.284 313 T C -0.157 174.464 174.700 -0.132 0.000 0.992 313 T CA -0.730 61.306 62.100 -0.106 0.000 0.957 313 T CB -0.267 68.520 68.868 -0.134 0.000 0.942 313 T HN 0.312 nan 8.240 nan 0.000 0.439 314 I N 0.283 120.801 120.570 -0.087 0.000 2.530 314 I HA 0.542 4.712 4.170 -0.000 0.000 0.297 314 I C -0.381 175.717 176.117 -0.031 0.000 1.011 314 I CA -1.249 60.019 61.300 -0.054 0.000 1.107 314 I CB 1.413 39.398 38.000 -0.025 0.000 1.285 314 I HN 0.547 nan 8.210 nan 0.000 0.436 315 N N 4.775 123.485 118.700 0.018 0.000 2.700 315 N HA -0.266 4.474 4.740 -0.000 0.000 0.265 315 N C -0.077 175.443 175.510 0.016 0.000 0.975 315 N CA 1.146 54.227 53.050 0.053 0.000 0.800 315 N CB -1.223 37.294 38.487 0.050 0.000 0.908 315 N HN 0.937 nan 8.380 nan 0.000 0.551 316 N N -1.885 116.806 118.700 -0.015 0.000 2.650 316 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 316 N C -0.293 175.191 175.510 -0.044 0.000 1.155 316 N CA 1.676 54.704 53.050 -0.038 0.000 0.747 316 N CB -0.391 38.099 38.487 0.004 0.000 1.132 316 N HN 0.685 nan 8.380 nan 0.000 0.564 317 D N -0.330 120.044 120.400 -0.044 0.000 2.614 317 D HA 0.450 5.090 4.640 -0.000 0.000 0.264 317 D C -0.112 176.156 176.300 -0.054 0.000 1.092 317 D CA -0.635 53.339 54.000 -0.043 0.000 1.071 317 D CB 2.048 42.831 40.800 -0.029 0.000 1.443 317 D HN -0.051 nan 8.370 nan 0.000 0.528 318 I N 1.198 121.737 120.570 -0.053 0.000 2.823 318 I HA 0.068 4.238 4.170 -0.000 0.000 0.290 318 I C -0.055 176.027 176.117 -0.059 0.000 1.091 318 I CA -0.563 60.701 61.300 -0.061 0.000 1.365 318 I CB 0.741 38.704 38.000 -0.062 0.000 1.427 318 I HN 0.262 nan 8.210 nan 0.000 0.583 319 L N 9.019 130.202 121.223 -0.067 0.000 2.418 319 L HA 0.217 4.557 4.340 -0.000 0.000 0.274 319 L C -1.791 175.039 176.870 -0.067 0.000 1.135 319 L CA -0.957 53.843 54.840 -0.067 0.000 0.870 319 L CB 0.426 42.438 42.059 -0.078 0.000 1.154 319 L HN 0.433 nan 8.230 nan 0.000 0.462 320 P HA -0.247 nan 4.420 nan 0.000 0.218 320 P C 1.584 178.844 177.300 -0.065 0.000 1.152 320 P CA 1.285 64.351 63.100 -0.056 0.000 0.857 320 P CB 0.063 31.734 31.700 -0.049 0.000 0.787 321 V N -1.205 118.664 119.914 -0.075 0.000 2.568 321 V HA -0.183 3.937 4.120 -0.000 0.000 0.253 321 V C 2.255 178.296 176.094 -0.088 0.000 1.072 321 V CA 1.712 63.962 62.300 -0.084 0.000 1.084 321 V CB -1.208 30.555 31.823 -0.099 0.000 0.676 321 V HN 0.033 nan 8.190 nan 0.000 0.469 322 V N -0.386 119.476 119.914 -0.087 0.000 2.951 322 V HA -0.114 4.006 4.120 -0.000 0.000 0.255 322 V C 2.436 178.486 176.094 -0.073 0.000 1.088 322 V CA 1.380 63.629 62.300 -0.085 0.000 1.109 322 V CB -0.293 31.476 31.823 -0.090 0.000 0.724 322 V HN 0.550 nan 8.190 nan 0.000 0.471 323 S N 0.896 116.556 115.700 -0.066 0.000 2.380 323 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 323 S C -0.003 174.563 174.600 -0.058 0.000 1.050 323 S CA 2.339 60.504 58.200 -0.058 0.000 1.100 323 S CB -1.645 61.523 63.200 -0.052 0.000 0.984 323 S HN 0.483 nan 8.310 nan 0.000 0.434 324 P HA -0.153 nan 4.420 nan 0.000 0.216 324 P C 1.733 178.992 177.300 -0.069 0.000 1.167 324 P CA 0.963 64.023 63.100 -0.066 0.000 0.914 324 P CB -0.162 31.494 31.700 -0.073 0.000 0.793 325 L N -1.023 120.155 121.223 -0.075 0.000 1.990 325 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 325 L C 2.348 179.181 176.870 -0.061 0.000 1.072 325 L CA 1.957 56.752 54.840 -0.076 0.000 0.755 325 L CB -0.997 41.017 42.059 -0.074 0.000 0.889 325 L HN 0.003 nan 8.230 nan 0.000 0.432 326 L N -0.550 120.640 121.223 -0.055 0.000 1.990 326 L HA -0.313 4.027 4.340 -0.000 0.000 0.213 326 L C 2.309 179.153 176.870 -0.043 0.000 1.072 326 L CA 1.802 56.615 54.840 -0.046 0.000 0.755 326 L CB -0.817 41.214 42.059 -0.046 0.000 0.889 326 L HN 0.356 nan 8.230 nan 0.000 0.432 327 D N -0.581 119.792 120.400 -0.045 0.000 2.224 327 D HA -0.174 4.466 4.640 -0.000 0.000 0.205 327 D C 1.695 177.968 176.300 -0.045 0.000 0.965 327 D CA 1.132 55.107 54.000 -0.041 0.000 0.852 327 D CB -0.042 40.735 40.800 -0.039 0.000 0.947 327 D HN 0.307 nan 8.370 nan 0.000 0.494 328 D N 0.208 120.575 120.400 -0.054 0.000 2.183 328 D HA -0.032 4.608 4.640 -0.000 0.000 0.203 328 D C 2.270 178.531 176.300 -0.064 0.000 0.969 328 D CA 0.365 54.327 54.000 -0.062 0.000 0.842 328 D CB 0.028 40.783 40.800 -0.075 0.000 0.957 328 D HN 0.141 nan 8.370 nan 0.000 0.484 329 L N -0.523 120.666 121.223 -0.058 0.000 2.072 329 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 329 L C 2.482 179.325 176.870 -0.044 0.000 1.079 329 L CA 0.420 55.229 54.840 -0.052 0.000 0.752 329 L CB -0.230 41.805 42.059 -0.041 0.000 0.906 329 L HN -0.018 nan 8.230 nan 0.000 0.436 330 V N 0.202 120.094 119.914 -0.037 0.000 2.332 330 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 330 V C 2.562 178.638 176.094 -0.032 0.000 1.055 330 V CA 2.102 64.385 62.300 -0.029 0.000 1.038 330 V CB -1.242 30.566 31.823 -0.025 0.000 0.651 330 V HN 0.582 nan 8.190 nan 0.000 0.450 331 G N -0.673 108.103 108.800 -0.039 0.000 2.394 331 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.215 331 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.215 331 G C 1.556 176.413 174.900 -0.072 0.000 1.165 331 G CA 0.506 45.581 45.100 -0.041 0.000 0.784 331 G HN 0.465 nan 8.290 nan 0.000 0.535 332 L N -0.617 120.552 121.223 -0.090 0.000 2.275 332 L HA 0.096 4.436 4.340 -0.000 0.000 0.215 332 L C 0.779 177.579 176.870 -0.116 0.000 1.119 332 L CA -0.078 54.683 54.840 -0.132 0.000 0.790 332 L CB -0.126 41.862 42.059 -0.119 0.000 0.919 332 L HN 0.076 nan 8.230 nan 0.000 0.443 333 R N -1.045 119.414 120.500 -0.068 0.000 3.059 333 R HA -0.132 4.208 4.340 -0.000 0.000 0.251 333 R C -2.323 173.959 176.300 -0.030 0.000 0.886 333 R CA 0.003 56.078 56.100 -0.040 0.000 0.634 333 R CB -2.191 28.091 30.300 -0.029 0.000 1.282 333 R HN 0.184 nan 8.270 nan 0.000 0.487 334 P HA 0.007 nan 4.420 nan 0.000 0.263 334 P C 0.273 177.579 177.300 0.010 0.000 1.195 334 P CA 0.224 63.318 63.100 -0.009 0.000 0.762 334 P CB 0.580 32.275 31.700 -0.010 0.000 0.799 335 K N 4.104 124.518 120.400 0.025 0.000 2.249 335 K HA 0.103 4.423 4.320 -0.000 0.000 0.280 335 K C 0.216 176.836 176.600 0.034 0.000 1.033 335 K CA -0.373 55.936 56.287 0.036 0.000 0.946 335 K CB -0.057 32.478 32.500 0.057 0.000 1.005 335 K HN 0.401 nan 8.250 nan 0.000 0.469 336 N N 3.081 121.799 118.700 0.031 0.000 2.614 336 N HA -0.175 4.565 4.740 -0.000 0.000 0.276 336 N C -1.834 173.691 175.510 0.025 0.000 1.119 336 N CA 1.010 54.077 53.050 0.028 0.000 0.742 336 N CB -0.267 38.239 38.487 0.031 0.000 0.900 336 N HN 0.509 nan 8.380 nan 0.000 0.549 337 K N 0.589 121.002 120.400 0.021 0.000 2.426 337 K HA 0.617 4.937 4.320 -0.000 0.000 0.251 337 K C -0.550 176.061 176.600 0.019 0.000 0.941 337 K CA -0.817 55.482 56.287 0.020 0.000 0.808 337 K CB 2.204 34.715 32.500 0.019 0.000 1.265 337 K HN 0.035 nan 8.250 nan 0.000 0.432 338 V N 0.310 120.236 119.914 0.020 0.000 2.881 338 V HA 0.850 4.970 4.120 -0.000 0.000 0.316 338 V C 0.498 176.608 176.094 0.026 0.000 1.070 338 V CA -0.569 61.742 62.300 0.019 0.000 0.976 338 V CB 1.955 33.786 31.823 0.013 0.000 1.038 338 V HN 0.987 nan 8.190 nan 0.000 0.446 339 G N 1.176 109.994 108.800 0.030 0.000 2.682 339 G HA2 0.730 4.690 3.960 -0.000 0.000 0.303 339 G HA3 0.730 4.690 3.960 -0.000 0.000 0.303 339 G C -2.175 172.758 174.900 0.055 0.000 1.341 339 G CA -0.565 44.563 45.100 0.046 0.000 0.784 339 G HN 0.852 nan 8.290 nan 0.000 0.497 340 L N -0.854 120.423 121.223 0.089 0.000 2.643 340 L HA 0.806 5.146 4.340 -0.000 0.000 0.256 340 L C -0.616 176.367 176.870 0.188 0.000 0.931 340 L CA -0.270 54.638 54.840 0.114 0.000 0.895 340 L CB 1.538 43.657 42.059 0.100 0.000 1.430 340 L HN 1.456 nan 8.230 nan 0.000 0.419 341 A N 3.281 126.197 122.820 0.159 0.000 2.320 341 A HA 0.987 5.307 4.320 -0.000 0.000 0.334 341 A C -1.073 176.658 177.584 0.245 0.000 1.147 341 A CA -0.141 51.970 52.037 0.123 0.000 0.820 341 A CB 0.859 19.875 19.000 0.027 0.000 1.218 341 A HN 1.277 nan 8.150 nan 0.000 0.482 342 F N -1.622 118.344 119.950 0.028 0.000 2.773 342 F HA 0.838 5.365 4.527 -0.000 0.000 0.314 342 F C -0.087 175.736 175.800 0.039 0.000 1.160 342 F CA -0.229 57.788 58.000 0.028 0.000 0.920 342 F CB 0.879 39.890 39.000 0.017 0.000 1.323 342 F HN 1.598 nan 8.300 nan 0.000 0.457 343 G N -0.113 108.824 108.800 0.228 0.000 2.352 343 G HA2 0.620 4.580 3.960 -0.000 0.000 0.302 343 G HA3 0.620 4.580 3.960 -0.000 0.000 0.302 343 G C -2.125 172.837 174.900 0.104 0.000 1.370 343 G CA -0.252 44.916 45.100 0.113 0.000 0.918 343 G HN 1.600 nan 8.290 nan 0.000 0.610 344 A N -0.800 122.051 122.820 0.052 0.000 2.261 344 A HA 1.090 5.410 4.320 -0.000 0.000 0.323 344 A C -0.547 176.998 177.584 -0.065 0.000 1.107 344 A CA -0.043 51.963 52.037 -0.053 0.000 0.883 344 A CB 1.291 20.268 19.000 -0.037 0.000 1.251 344 A HN 2.286 nan 8.150 nan 0.000 0.502 345 Y N -4.122 116.063 120.300 -0.192 0.000 2.689 345 Y HA 0.653 5.203 4.550 -0.000 0.000 0.333 345 Y C 0.376 175.890 175.900 -0.643 0.000 1.208 345 Y CA -0.517 57.359 58.100 -0.373 0.000 1.055 345 Y CB 0.888 39.140 38.460 -0.346 0.000 1.304 345 Y HN 0.730 nan 8.280 nan 0.000 0.455 346 G N -1.072 107.284 108.800 -0.740 0.000 2.833 346 G HA2 0.278 4.238 3.960 -0.000 0.000 0.214 346 G HA3 0.278 4.238 3.960 -0.000 0.000 0.214 346 G C -0.014 174.495 174.900 -0.653 0.000 1.075 346 G CA 0.441 44.594 45.100 -1.578 0.000 0.799 346 G HN 1.048 nan 8.290 nan 0.000 0.541 347 W N -2.679 118.553 121.300 -0.114 0.000 4.522 347 W HA 0.297 4.957 4.660 -0.000 0.000 0.156 347 W C 1.595 178.050 176.519 -0.107 0.000 0.933 347 W CA 0.669 57.984 57.345 -0.050 0.000 1.627 347 W CB -0.162 29.289 29.460 -0.016 0.000 0.520 347 W HN 0.006 nan 8.180 nan 0.000 1.025 348 G N 0.736 109.452 108.800 -0.141 0.000 2.641 348 G HA2 0.444 4.404 3.960 -0.000 0.000 0.207 348 G HA3 0.444 4.404 3.960 -0.000 0.000 0.207 348 G C 0.995 175.662 174.900 -0.390 0.000 1.137 348 G CA 1.050 46.076 45.100 -0.124 0.000 0.824 348 G HN 1.093 nan 8.290 nan 0.000 0.547 349 G N -1.519 107.009 108.800 -0.455 0.000 2.728 349 G HA2 0.396 4.356 3.960 -0.000 0.000 0.294 349 G HA3 0.396 4.356 3.960 -0.000 0.000 0.294 349 G C 0.708 175.473 174.900 -0.224 0.000 1.342 349 G CA 0.541 45.406 45.100 -0.390 0.000 0.866 349 G HN 1.784 nan 8.290 nan 0.000 0.534 350 G N -3.095 105.610 108.800 -0.158 0.000 3.302 350 G HA2 0.377 4.337 3.960 -0.000 0.000 0.216 350 G HA3 0.377 4.337 3.960 -0.000 0.000 0.216 350 G C 1.517 176.370 174.900 -0.078 0.000 1.008 350 G CA 1.384 46.420 45.100 -0.105 0.000 0.852 350 G HN 2.320 nan 8.290 nan 0.000 0.485 351 A N 0.254 123.028 122.820 -0.075 0.000 2.119 351 A HA 0.245 4.565 4.320 -0.000 0.000 0.217 351 A C 2.003 179.552 177.584 -0.057 0.000 1.153 351 A CA 2.300 54.298 52.037 -0.065 0.000 0.692 351 A CB -0.188 18.771 19.000 -0.068 0.000 0.799 351 A HN 0.477 nan 8.150 nan 0.000 0.458 352 Q N 0.434 120.205 119.800 -0.047 0.000 2.119 352 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 352 Q C 1.851 177.833 176.000 -0.031 0.000 0.972 352 Q CA 1.979 57.764 55.803 -0.031 0.000 0.847 352 Q CB -0.187 28.544 28.738 -0.011 0.000 0.903 352 Q HN 0.680 nan 8.270 nan 0.000 0.433 353 K N -0.215 120.162 120.400 -0.038 0.000 2.057 353 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 353 K C 2.040 178.622 176.600 -0.031 0.000 1.050 353 K CA 1.462 57.730 56.287 -0.032 0.000 0.935 353 K CB -0.165 32.313 32.500 -0.037 0.000 0.715 353 K HN 0.260 nan 8.250 nan 0.000 0.439 354 I N 1.326 121.873 120.570 -0.037 0.000 2.286 354 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 354 I C 2.261 178.356 176.117 -0.036 0.000 1.115 354 I CA 1.171 62.449 61.300 -0.036 0.000 1.392 354 I CB -0.350 37.625 38.000 -0.042 0.000 1.065 354 I HN 0.113 nan 8.210 nan 0.000 0.418 355 L N 0.421 121.618 121.223 -0.042 0.000 2.027 355 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 355 L C 2.491 179.346 176.870 -0.026 0.000 1.074 355 L CA 1.611 56.425 54.840 -0.044 0.000 0.745 355 L CB -0.505 41.516 42.059 -0.062 0.000 0.898 355 L HN 0.210 nan 8.230 nan 0.000 0.433 356 E N -0.485 119.705 120.200 -0.017 0.000 2.204 356 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 356 E C 1.989 178.584 176.600 -0.008 0.000 0.989 356 E CA 0.779 57.176 56.400 -0.006 0.000 0.824 356 E CB 0.087 29.787 29.700 -0.000 0.000 0.756 356 E HN 0.411 nan 8.360 nan 0.000 0.477 357 E N 0.913 121.104 120.200 -0.014 0.000 2.007 357 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 357 E C 2.108 178.699 176.600 -0.014 0.000 0.999 357 E CA 0.898 57.289 56.400 -0.014 0.000 0.811 357 E CB 0.192 29.881 29.700 -0.018 0.000 0.762 357 E HN 0.051 nan 8.360 nan 0.000 0.450 358 R N 0.330 120.819 120.500 -0.019 0.000 2.080 358 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 358 R C 2.665 178.956 176.300 -0.015 0.000 1.137 358 R CA 1.098 57.185 56.100 -0.020 0.000 0.943 358 R CB -1.029 29.255 30.300 -0.027 0.000 0.846 358 R HN 0.327 nan 8.270 nan 0.000 0.431 359 L N 0.916 122.131 121.223 -0.012 0.000 2.043 359 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 359 L C 2.561 179.431 176.870 -0.001 0.000 1.075 359 L CA 1.698 56.536 54.840 -0.005 0.000 0.752 359 L CB -0.317 41.743 42.059 0.003 0.000 0.891 359 L HN 0.167 nan 8.230 nan 0.000 0.432 360 K N -0.474 119.925 120.400 -0.001 0.000 2.025 360 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 360 K C 2.140 178.740 176.600 -0.001 0.000 1.049 360 K CA 1.295 57.582 56.287 0.001 0.000 0.933 360 K CB -0.336 32.165 32.500 0.001 0.000 0.714 360 K HN 0.284 nan 8.250 nan 0.000 0.438 361 A N 0.905 123.723 122.820 -0.005 0.000 2.084 361 A HA -0.153 4.167 4.320 -0.000 0.000 0.221 361 A C 2.083 179.663 177.584 -0.006 0.000 1.161 361 A CA 1.923 53.956 52.037 -0.006 0.000 0.653 361 A CB -0.631 18.363 19.000 -0.009 0.000 0.802 361 A HN 0.353 nan 8.150 nan 0.000 0.457 362 A N -1.607 121.209 122.820 -0.008 0.000 2.251 362 A HA 0.341 4.661 4.320 -0.000 0.000 0.209 362 A C 0.957 178.539 177.584 -0.004 0.000 1.187 362 A CA 0.713 52.744 52.037 -0.010 0.000 0.823 362 A CB -0.341 18.651 19.000 -0.014 0.000 0.846 362 A HN 0.486 nan 8.150 nan 0.000 0.486 363 K N -1.144 119.256 120.400 0.001 0.000 3.251 363 K HA -0.126 4.194 4.320 -0.000 0.000 0.282 363 K C -0.768 175.837 176.600 0.008 0.000 1.201 363 K CA 0.698 56.989 56.287 0.006 0.000 0.827 363 K CB -1.916 30.589 32.500 0.008 0.000 1.286 363 K HN 0.572 nan 8.250 nan 0.000 0.503 364 I N 1.342 121.917 120.570 0.008 0.000 2.336 364 I HA 0.098 4.268 4.170 -0.000 0.000 0.292 364 I C 0.820 176.945 176.117 0.013 0.000 0.991 364 I CA -0.530 60.777 61.300 0.012 0.000 1.227 364 I CB 1.288 39.296 38.000 0.013 0.000 1.366 364 I HN 0.102 nan 8.210 nan 0.000 0.466 365 E N 7.427 127.635 120.200 0.015 0.000 2.129 365 E HA 0.218 4.568 4.350 -0.000 0.000 0.283 365 E C -0.815 175.795 176.600 0.017 0.000 1.080 365 E CA -0.509 55.900 56.400 0.014 0.000 0.867 365 E CB 0.679 30.387 29.700 0.013 0.000 1.056 365 E HN 0.487 nan 8.360 nan 0.000 0.404 366 L N 5.446 126.679 121.223 0.017 0.000 2.410 366 L HA 0.048 4.388 4.340 -0.000 0.000 0.273 366 L C 1.391 178.271 176.870 0.017 0.000 1.152 366 L CA -0.276 54.576 54.840 0.021 0.000 0.855 366 L CB 0.408 42.480 42.059 0.021 0.000 1.129 366 L HN 0.670 nan 8.230 nan 0.000 0.463 367 I N 2.951 123.532 120.570 0.018 0.000 3.564 367 I HA 0.084 4.254 4.170 -0.000 0.000 0.294 367 I C 0.778 176.902 176.117 0.011 0.000 1.289 367 I CA 0.554 61.860 61.300 0.011 0.000 1.325 367 I CB -0.060 37.943 38.000 0.005 0.000 1.039 367 I HN 0.690 nan 8.210 nan 0.000 0.474 368 A N -0.534 122.296 122.820 0.017 0.000 2.642 368 A HA 0.297 4.617 4.320 -0.000 0.000 0.261 368 A C 0.858 178.455 177.584 0.023 0.000 1.335 368 A CA -0.100 51.948 52.037 0.018 0.000 1.073 368 A CB -0.515 18.495 19.000 0.017 0.000 1.369 368 A HN 0.079 nan 8.150 nan 0.000 0.706 369 E N 1.115 121.326 120.200 0.018 0.000 2.686 369 E HA -0.212 4.138 4.350 -0.000 0.000 0.240 369 E C -1.825 174.787 176.600 0.021 0.000 0.925 369 E CA 2.923 59.333 56.400 0.017 0.000 1.203 369 E CB -1.025 28.682 29.700 0.011 0.000 1.211 369 E HN 0.520 nan 8.360 nan 0.000 0.506 370 P HA 0.192 nan 4.420 nan 0.000 0.269 370 P C -0.485 176.839 177.300 0.039 0.000 1.263 370 P CA 0.723 63.838 63.100 0.024 0.000 0.813 370 P CB 1.214 32.925 31.700 0.018 0.000 0.868 371 G N 5.272 114.105 108.800 0.054 0.000 2.651 371 G HA2 0.314 4.274 3.960 -0.000 0.000 0.260 371 G HA3 0.314 4.274 3.960 -0.000 0.000 0.260 371 G C -2.486 172.471 174.900 0.095 0.000 1.216 371 G CA -1.375 43.774 45.100 0.082 0.000 0.913 371 G HN 0.252 nan 8.290 nan 0.000 0.535 372 P HA 0.214 nan 4.420 nan 0.000 0.265 372 P C -0.149 177.236 177.300 0.143 0.000 1.193 372 P CA 0.369 63.530 63.100 0.102 0.000 0.765 372 P CB 1.082 32.823 31.700 0.069 0.000 0.823 373 T N 1.887 116.514 114.554 0.122 0.000 2.956 373 T HA 0.550 4.900 4.350 -0.000 0.000 0.312 373 T C -1.287 173.471 174.700 0.096 0.000 1.151 373 T CA -0.511 61.678 62.100 0.148 0.000 1.024 373 T CB 0.820 69.810 68.868 0.203 0.000 1.140 373 T HN 0.007 nan 8.240 nan 0.000 0.473 374 V N 3.827 123.738 119.914 -0.006 0.000 3.001 374 V HA 0.614 4.734 4.120 -0.000 0.000 0.314 374 V C -0.520 175.223 176.094 -0.585 0.000 1.099 374 V CA -0.887 61.325 62.300 -0.147 0.000 0.989 374 V CB 2.130 33.917 31.823 -0.060 0.000 1.040 374 V HN 0.930 nan 8.190 nan 0.000 0.434 375 Q N 1.601 121.051 119.800 -0.583 0.000 2.368 375 Q HA 0.319 4.659 4.340 -0.000 0.000 0.263 375 Q C -0.259 175.552 176.000 -0.315 0.000 1.009 375 Q CA -0.126 55.101 55.803 -0.960 0.000 0.818 375 Q CB 0.743 29.076 28.738 -0.674 0.000 1.239 375 Q HN 0.799 nan 8.270 nan 0.000 0.464 376 W N 1.635 122.774 121.300 -0.267 0.000 1.437 376 W HA -0.371 4.289 4.660 -0.000 0.000 0.269 376 W C -0.362 176.121 176.519 -0.059 0.000 1.682 376 W CA 0.564 57.849 57.345 -0.099 0.000 2.084 376 W CB -1.175 28.255 29.460 -0.050 0.000 1.127 376 W HN 0.471 nan 8.180 nan 0.000 0.444 377 V N 0.167 120.213 119.914 0.220 0.000 2.841 377 V HA 0.445 4.565 4.120 -0.000 0.000 0.310 377 V C -2.267 173.869 176.094 0.070 0.000 1.090 377 V CA -1.772 60.600 62.300 0.120 0.000 0.930 377 V CB 1.638 33.517 31.823 0.092 0.000 1.014 377 V HN -0.256 nan 8.190 nan 0.000 0.425 378 P HA 0.388 nan 4.420 nan 0.000 0.269 378 P C -0.595 176.725 177.300 0.034 0.000 1.209 378 P CA -0.142 62.981 63.100 0.038 0.000 0.776 378 P CB 0.572 32.295 31.700 0.039 0.000 0.876 379 R N 0.882 121.398 120.500 0.028 0.000 2.797 379 R HA 0.515 4.855 4.340 -0.000 0.000 0.251 379 R C 1.878 178.188 176.300 0.017 0.000 1.107 379 R CA -0.688 55.426 56.100 0.024 0.000 1.084 379 R CB 0.033 30.348 30.300 0.026 0.000 1.205 379 R HN 0.460 nan 8.270 nan 0.000 0.515 380 G N 1.002 109.808 108.800 0.011 0.000 2.491 380 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 380 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 380 G C 1.149 176.050 174.900 0.001 0.000 1.180 380 G CA 1.030 46.131 45.100 0.002 0.000 0.774 380 G HN 0.757 nan 8.290 nan 0.000 0.562 381 E N 1.262 121.467 120.200 0.007 0.000 2.110 381 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 381 E C 1.644 178.253 176.600 0.016 0.000 0.988 381 E CA 1.379 57.785 56.400 0.010 0.000 0.804 381 E CB -0.692 29.016 29.700 0.014 0.000 0.745 381 E HN 0.352 nan 8.360 nan 0.000 0.458 382 D N 1.519 121.930 120.400 0.018 0.000 2.103 382 D HA -0.133 4.507 4.640 -0.000 0.000 0.190 382 D C 2.389 178.699 176.300 0.017 0.000 0.997 382 D CA 1.377 55.389 54.000 0.020 0.000 0.833 382 D CB -0.290 40.522 40.800 0.021 0.000 0.961 382 D HN 0.222 nan 8.370 nan 0.000 0.447 383 L N 0.449 121.681 121.223 0.015 0.000 2.017 383 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 383 L C 2.647 179.538 176.870 0.034 0.000 1.073 383 L CA 0.949 55.798 54.840 0.016 0.000 0.745 383 L CB -0.501 41.567 42.059 0.015 0.000 0.894 383 L HN 0.013 nan 8.230 nan 0.000 0.432 384 Q N 0.636 120.449 119.800 0.021 0.000 2.112 384 Q HA -0.257 4.083 4.340 -0.000 0.000 0.206 384 Q C 2.213 178.266 176.000 0.087 0.000 0.987 384 Q CA 1.793 57.617 55.803 0.034 0.000 0.858 384 Q CB -0.222 28.515 28.738 -0.002 0.000 0.905 384 Q HN 0.240 nan 8.270 nan 0.000 0.420 385 R N -1.245 119.284 120.500 0.049 0.000 2.073 385 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 385 R C 2.381 178.696 176.300 0.024 0.000 1.134 385 R CA 1.686 57.809 56.100 0.038 0.000 0.952 385 R CB -0.577 29.737 30.300 0.024 0.000 0.850 385 R HN 0.419 nan 8.270 nan 0.000 0.433 386 C N -0.402 118.901 119.300 0.004 0.000 2.413 386 C HA -0.154 4.306 4.460 -0.000 0.000 0.276 386 C C 2.386 177.345 174.990 -0.052 0.000 1.248 386 C CA 0.669 59.653 59.018 -0.057 0.000 1.742 386 C CB -1.153 26.528 27.740 -0.099 0.000 2.017 386 C HN 0.566 nan 8.230 nan 0.000 0.481 387 Y N 2.234 122.475 120.300 -0.098 0.000 2.053 387 Y HA -0.241 4.309 4.550 -0.000 0.000 0.277 387 Y C 2.491 178.345 175.900 -0.076 0.000 1.159 387 Y CA 2.143 60.186 58.100 -0.095 0.000 1.125 387 Y CB -0.435 37.980 38.460 -0.076 0.000 0.969 387 Y HN 0.264 nan 8.280 nan 0.000 0.492 388 E N 0.411 120.652 120.200 0.067 0.000 2.130 388 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 388 E C 2.417 178.956 176.600 -0.101 0.000 0.998 388 E CA 1.422 57.817 56.400 -0.008 0.000 0.806 388 E CB -0.696 29.041 29.700 0.061 0.000 0.738 388 E HN 0.578 nan 8.360 nan 0.000 0.459 389 L N -0.022 121.148 121.223 -0.089 0.000 2.056 389 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 389 L C 2.341 179.128 176.870 -0.138 0.000 1.078 389 L CA 1.347 56.131 54.840 -0.093 0.000 0.749 389 L CB -0.518 41.496 42.059 -0.074 0.000 0.901 389 L HN 0.203 nan 8.230 nan 0.000 0.433 390 G N -0.888 107.788 108.800 -0.206 0.000 2.408 390 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 390 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 390 G C 1.631 176.385 174.900 -0.244 0.000 1.150 390 G CA 0.444 45.408 45.100 -0.228 0.000 0.776 390 G HN 0.174 nan 8.290 nan 0.000 0.542 391 R N 0.701 121.004 120.500 -0.329 0.000 2.096 391 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 391 R C 2.396 178.604 176.300 -0.153 0.000 1.127 391 R CA 1.761 57.687 56.100 -0.291 0.000 0.968 391 R CB -0.350 29.751 30.300 -0.332 0.000 0.861 391 R HN 0.411 nan 8.270 nan 0.000 0.440 392 K N -0.090 120.239 120.400 -0.120 0.000 2.057 392 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 392 K C 1.908 178.471 176.600 -0.062 0.000 1.050 392 K CA 1.573 57.817 56.287 -0.071 0.000 0.935 392 K CB -0.106 32.362 32.500 -0.052 0.000 0.715 392 K HN 0.177 nan 8.250 nan 0.000 0.439 393 I N 1.153 121.680 120.570 -0.071 0.000 2.252 393 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 393 I C 2.529 178.614 176.117 -0.053 0.000 1.102 393 I CA 1.033 62.302 61.300 -0.052 0.000 1.385 393 I CB -0.456 37.513 38.000 -0.052 0.000 1.064 393 I HN 0.257 nan 8.210 nan 0.000 0.414 394 A N 1.095 123.869 122.820 -0.077 0.000 1.892 394 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 394 A C 2.579 180.132 177.584 -0.050 0.000 1.188 394 A CA 2.195 54.190 52.037 -0.070 0.000 0.631 394 A CB -0.917 18.023 19.000 -0.100 0.000 0.822 394 A HN 0.448 nan 8.150 nan 0.000 0.447 395 A N -0.539 122.250 122.820 -0.052 0.000 1.908 395 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 395 A C 2.261 179.831 177.584 -0.024 0.000 1.181 395 A CA 1.957 53.973 52.037 -0.035 0.000 0.627 395 A CB -0.467 18.512 19.000 -0.035 0.000 0.818 395 A HN 0.581 nan 8.150 nan 0.000 0.445 396 R N -0.327 120.159 120.500 -0.023 0.000 2.090 396 R HA 0.042 4.382 4.340 -0.000 0.000 0.228 396 R C 1.676 177.970 176.300 -0.010 0.000 1.110 396 R CA 1.422 57.514 56.100 -0.014 0.000 0.973 396 R CB -0.339 29.954 30.300 -0.012 0.000 0.869 396 R HN 0.543 nan 8.270 nan 0.000 0.440 397 I N 1.127 121.690 120.570 -0.013 0.000 3.001 397 I HA -0.094 4.075 4.170 -0.000 0.000 0.268 397 I C 2.122 178.235 176.117 -0.007 0.000 1.267 397 I CA 0.514 61.810 61.300 -0.007 0.000 1.472 397 I CB -0.464 37.531 38.000 -0.009 0.000 1.089 397 I HN 0.291 nan 8.210 nan 0.000 0.468 398 A N 1.229 124.042 122.820 -0.012 0.000 2.018 398 A HA -0.474 3.846 4.320 -0.000 0.000 0.316 398 A C 1.042 178.622 177.584 -0.006 0.000 4.379 398 A CA 2.490 54.521 52.037 -0.011 0.000 1.023 398 A CB -1.261 17.734 19.000 -0.008 0.000 0.534 398 A HN 0.688 nan 8.150 nan 0.000 0.453 399 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 54.000 54.000 0.000 0.000 0.868 399 D CB 0.000 40.801 40.800 0.001 0.000 0.688 399 D HN 0.000 nan 8.370 nan 0.000 0.683