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 3fhl_1_D DATA FIRST_RESID 2 DATA SEQUENCE EIIKTGLAAF GMSGQVFHAP FISTNPHFEL YKIVERSKEL SKERYPQASI DATA SEQUENCE VRSFKELTED PEIDLIVVNT PDNTHYEYAG MALEAGKNVV VEKPFTSTTK DATA SEQUENCE QGEELIALAK KKGLMLSVYQ NRRWDADFLT VRDILAKSLL GRLVEYESTF DATA SEQUENCE ARYRNFIXXX XXXXXXXXXG GLTYNLGSHL IDQAIQLFGM PEAVFADLGI DATA SEQUENCE LREGGKVDDY FIIHLLHPSL APNVKITLKA SYLMREAEPR FALHGTLGSY DATA SEQUENCE VKYGVDKQEA ALLAGEIPER PNWGEESEQE WGLLHTEING KEICRKYPGI DATA SEQUENCE AGNYGGFYQN IYEHLCLGQP LETHAQDILN VIRIIEAAYQ SHRENKIVNL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.622 176.600 0.037 0.000 1.382 2 E CA 0.000 56.431 56.400 0.051 0.000 0.976 2 E CB 0.000 29.719 29.700 0.031 0.000 0.812 3 I N 3.015 123.571 120.570 -0.023 0.000 2.378 3 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 3 I C -0.409 175.650 176.117 -0.096 0.000 0.992 3 I CA -0.710 60.548 61.300 -0.071 0.000 1.154 3 I CB 1.647 39.614 38.000 -0.055 0.000 1.315 3 I HN 0.119 nan 8.210 nan 0.000 0.448 4 I N 6.848 127.316 120.570 -0.170 0.000 2.322 4 I HA 0.139 4.309 4.170 -0.000 0.000 0.292 4 I C 0.349 176.464 176.117 -0.004 0.000 1.060 4 I CA -0.363 60.862 61.300 -0.125 0.000 1.309 4 I CB 0.073 37.905 38.000 -0.280 0.000 1.415 4 I HN 0.401 nan 8.210 nan 0.000 0.492 5 K N 5.625 125.999 120.400 -0.043 0.000 2.349 5 K HA 0.254 4.574 4.320 -0.000 0.000 0.289 5 K C -0.322 176.309 176.600 0.053 0.000 1.064 5 K CA -0.043 56.201 56.287 -0.072 0.000 0.947 5 K CB 0.577 32.868 32.500 -0.348 0.000 1.007 5 K HN 0.507 nan 8.250 nan 0.000 0.478 6 T N 1.263 115.915 114.554 0.164 0.000 2.797 6 T HA 0.349 4.699 4.350 -0.000 0.000 0.279 6 T C 0.156 174.962 174.700 0.176 0.000 0.991 6 T CA -0.813 61.400 62.100 0.188 0.000 0.979 6 T CB 1.719 70.717 68.868 0.216 0.000 0.943 6 T HN 0.632 nan 8.240 nan 0.000 0.444 7 G N 2.036 110.917 108.800 0.135 0.000 2.368 7 G HA2 0.572 4.532 3.960 -0.000 0.000 0.320 7 G HA3 0.572 4.532 3.960 -0.000 0.000 0.320 7 G C -1.104 173.837 174.900 0.067 0.000 1.158 7 G CA -0.459 44.690 45.100 0.083 0.000 0.912 7 G HN 0.591 nan 8.290 nan 0.000 0.456 8 L N 3.245 124.498 121.223 0.050 0.000 2.272 8 L HA 0.645 4.985 4.340 -0.000 0.000 0.289 8 L C 1.250 178.193 176.870 0.121 0.000 1.032 8 L CA -0.541 54.341 54.840 0.070 0.000 0.810 8 L CB 1.509 43.604 42.059 0.061 0.000 1.205 8 L HN 0.555 nan 8.230 nan 0.000 0.422 9 A N 4.385 127.313 122.820 0.179 0.000 2.119 9 A HA 0.635 4.955 4.320 -0.000 0.000 0.216 9 A C 0.796 178.526 177.584 0.245 0.000 1.152 9 A CA 0.934 53.146 52.037 0.291 0.000 0.708 9 A CB -0.371 18.877 19.000 0.413 0.000 0.805 9 A HN 0.972 nan 8.150 nan 0.000 0.460 10 A N -2.218 120.726 122.820 0.207 0.000 2.566 10 A HA 0.604 4.924 4.320 -0.000 0.000 0.297 10 A C -0.984 176.763 177.584 0.272 0.000 1.059 10 A CA -0.417 51.750 52.037 0.217 0.000 0.691 10 A CB 0.362 19.473 19.000 0.186 0.000 1.282 10 A HN 0.460 nan 8.150 nan 0.000 0.401 11 F N 2.194 122.194 119.950 0.082 0.000 2.963 11 F HA 0.475 5.002 4.527 -0.000 0.000 0.321 11 F C 1.033 176.879 175.800 0.078 0.000 1.234 11 F CA -0.023 58.023 58.000 0.077 0.000 1.296 11 F CB 0.132 39.173 39.000 0.068 0.000 0.981 11 F HN 0.780 nan 8.300 nan 0.000 0.507 12 G N 0.329 109.151 108.800 0.035 0.000 2.504 12 G HA2 0.029 3.989 3.960 -0.000 0.000 0.257 12 G HA3 0.029 3.989 3.960 -0.000 0.000 0.257 12 G C 1.223 176.055 174.900 -0.113 0.000 1.451 12 G CA -0.229 44.861 45.100 -0.016 0.000 1.059 12 G HN 0.235 nan 8.290 nan 0.000 0.550 13 M N 0.339 119.906 119.600 -0.055 0.000 2.073 13 M HA -0.155 4.325 4.480 -0.000 0.000 0.258 13 M C 2.632 178.884 176.300 -0.081 0.000 1.070 13 M CA 2.768 58.022 55.300 -0.078 0.000 1.103 13 M CB -1.088 31.503 32.600 -0.015 0.000 1.321 13 M HN 0.570 nan 8.290 nan 0.000 0.405 14 S N -0.189 115.544 115.700 0.055 0.000 2.370 14 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 14 S C 2.072 176.758 174.600 0.143 0.000 1.033 14 S CA 1.851 60.165 58.200 0.191 0.000 1.011 14 S CB -1.060 62.323 63.200 0.306 0.000 0.852 14 S HN 0.653 nan 8.310 nan 0.000 0.457 15 G N 0.472 109.331 108.800 0.098 0.000 2.418 15 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 15 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 15 G C 1.547 176.370 174.900 -0.129 0.000 1.158 15 G CA 0.794 45.944 45.100 0.084 0.000 0.771 15 G HN 0.652 nan 8.290 nan 0.000 0.545 16 Q N -0.530 119.022 119.800 -0.413 0.000 2.172 16 Q HA 0.041 4.381 4.340 -0.000 0.000 0.200 16 Q C 2.691 178.558 176.000 -0.221 0.000 0.964 16 Q CA 0.932 56.458 55.803 -0.462 0.000 0.855 16 Q CB 0.077 28.476 28.738 -0.566 0.000 0.918 16 Q HN 0.429 nan 8.270 nan 0.000 0.444 17 V N -0.996 118.756 119.914 -0.270 0.000 2.436 17 V HA -0.067 4.053 4.120 -0.000 0.000 0.240 17 V C 1.254 177.174 176.094 -0.290 0.000 1.040 17 V CA 1.278 63.346 62.300 -0.387 0.000 1.052 17 V CB -0.114 31.279 31.823 -0.716 0.000 0.707 17 V HN 0.210 nan 8.190 nan 0.000 0.469 18 F N -1.256 118.674 119.950 -0.032 0.000 2.622 18 F HA 0.226 4.753 4.527 -0.000 0.000 0.288 18 F C 2.253 177.980 175.800 -0.121 0.000 1.120 18 F CA 0.479 58.422 58.000 -0.096 0.000 1.423 18 F CB -0.234 38.477 39.000 -0.481 0.000 1.127 18 F HN 0.193 nan 8.300 nan 0.000 0.588 19 H N -1.103 118.116 119.070 0.248 0.000 2.348 19 H HA 0.383 4.939 4.556 -0.000 0.000 0.306 19 H C 2.280 177.580 175.328 -0.047 0.000 1.034 19 H CA 0.983 57.105 56.048 0.123 0.000 1.395 19 H CB -0.845 28.939 29.762 0.037 0.000 1.495 19 H HN 0.074 nan 8.280 nan 0.000 0.616 20 A N 2.041 124.891 122.820 0.050 0.000 1.917 20 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 20 A C -0.317 177.139 177.584 -0.214 0.000 1.182 20 A CA 1.784 53.711 52.037 -0.184 0.000 0.633 20 A CB -1.436 17.448 19.000 -0.194 0.000 0.819 20 A HN 0.312 nan 8.150 nan 0.000 0.448 21 P HA -0.099 nan 4.420 nan 0.000 0.218 21 P C 0.834 177.838 177.300 -0.494 0.000 1.149 21 P CA 1.017 63.944 63.100 -0.289 0.000 0.817 21 P CB -0.111 31.266 31.700 -0.538 0.000 0.785 22 F N -1.586 118.276 119.950 -0.146 0.000 2.262 22 F HA 0.095 4.622 4.527 -0.000 0.000 0.292 22 F C 2.224 177.793 175.800 -0.385 0.000 1.081 22 F CA 0.530 58.411 58.000 -0.198 0.000 1.355 22 F CB -1.129 37.850 39.000 -0.034 0.000 1.069 22 F HN -0.242 nan 8.300 nan 0.000 0.506 23 I N -0.781 119.518 120.570 -0.453 0.000 2.264 23 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 23 I C 2.643 178.629 176.117 -0.218 0.000 1.111 23 I CA 1.586 62.567 61.300 -0.533 0.000 1.382 23 I CB -0.589 37.099 38.000 -0.519 0.000 1.060 23 I HN 0.156 nan 8.210 nan 0.000 0.418 24 S N 0.404 115.989 115.700 -0.192 0.000 2.345 24 S HA -0.183 4.287 4.470 -0.000 0.000 0.220 24 S C 2.249 176.823 174.600 -0.044 0.000 1.031 24 S CA 2.180 60.332 58.200 -0.079 0.000 0.996 24 S CB -0.531 62.685 63.200 0.027 0.000 0.882 24 S HN 0.611 nan 8.310 nan 0.000 0.445 25 T N 0.349 114.855 114.554 -0.080 0.000 2.821 25 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 25 T C 1.030 175.712 174.700 -0.030 0.000 1.046 25 T CA 0.698 62.755 62.100 -0.071 0.000 1.139 25 T CB -0.837 67.948 68.868 -0.138 0.000 0.871 25 T HN 0.346 nan 8.240 nan 0.000 0.454 26 N N 3.366 122.074 118.700 0.012 0.000 2.440 26 N HA 0.059 4.799 4.740 -0.000 0.000 0.265 26 N C -1.665 173.852 175.510 0.011 0.000 1.239 26 N CA -1.434 51.657 53.050 0.069 0.000 0.909 26 N CB 1.552 40.172 38.487 0.223 0.000 1.066 26 N HN 0.179 nan 8.380 nan 0.000 0.474 27 P HA -0.035 nan 4.420 nan 0.000 0.233 27 P C 0.358 177.459 177.300 -0.332 0.000 1.167 27 P CA 0.952 63.901 63.100 -0.252 0.000 0.770 27 P CB 0.154 31.650 31.700 -0.340 0.000 0.837 28 H N -1.337 117.622 119.070 -0.185 0.000 2.547 28 H HA 0.220 4.776 4.556 -0.000 0.000 0.266 28 H C 0.206 175.258 175.328 -0.459 0.000 0.988 28 H CA 0.376 56.135 56.048 -0.483 0.000 1.147 28 H CB -0.312 28.755 29.762 -1.159 0.000 1.365 28 H HN 0.202 nan 8.280 nan 0.000 0.589 29 F N 0.336 120.265 119.950 -0.035 0.000 2.563 29 F HA 0.271 4.798 4.527 0.000 0.000 0.316 29 F C 0.286 176.065 175.800 -0.034 0.000 1.076 29 F CA -1.029 56.965 58.000 -0.009 0.000 0.921 29 F CB 2.429 41.418 39.000 -0.018 0.000 1.209 29 F HN -0.165 nan 8.300 nan 0.000 0.462 30 E N 2.727 123.028 120.200 0.169 0.000 2.133 30 E HA 0.317 4.667 4.350 -0.000 0.000 0.274 30 E C -1.312 175.364 176.600 0.126 0.000 0.930 30 E CA -1.030 55.437 56.400 0.112 0.000 0.770 30 E CB 1.412 31.159 29.700 0.078 0.000 1.104 30 E HN 0.591 nan 8.360 nan 0.000 0.403 31 L N 6.782 128.037 121.223 0.054 0.000 2.536 31 L HA 0.052 4.392 4.340 -0.000 0.000 0.282 31 L C -0.216 176.682 176.870 0.048 0.000 1.174 31 L CA 0.502 55.337 54.840 -0.009 0.000 0.989 31 L CB -0.421 41.537 42.059 -0.168 0.000 1.311 31 L HN 0.665 nan 8.230 nan 0.000 0.455 32 Y N 4.558 124.835 120.300 -0.040 0.000 2.266 32 Y HA 0.307 4.857 4.550 -0.000 0.000 0.294 32 Y C 0.440 176.313 175.900 -0.045 0.000 1.127 32 Y CA 0.483 58.564 58.100 -0.031 0.000 1.140 32 Y CB 0.434 38.886 38.460 -0.014 0.000 1.071 32 Y HN 0.419 nan 8.280 nan 0.000 0.525 33 K N 0.853 121.139 120.400 -0.190 0.000 2.464 33 K HA 0.527 4.847 4.320 -0.000 0.000 0.253 33 K C -1.757 174.769 176.600 -0.123 0.000 0.933 33 K CA -0.665 55.461 56.287 -0.269 0.000 0.801 33 K CB 2.632 34.941 32.500 -0.318 0.000 1.271 33 K HN -0.008 nan 8.250 nan 0.000 0.430 34 I N 2.231 122.722 120.570 -0.132 0.000 2.533 34 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 34 I C -0.511 175.578 176.117 -0.046 0.000 1.056 34 I CA -1.277 59.976 61.300 -0.078 0.000 1.057 34 I CB 2.195 40.099 38.000 -0.161 0.000 1.240 34 I HN 0.185 nan 8.210 nan 0.000 0.423 35 V N 5.789 125.720 119.914 0.029 0.000 2.427 35 V HA 0.210 4.330 4.120 -0.000 0.000 0.268 35 V C 0.092 176.237 176.094 0.085 0.000 1.046 35 V CA -0.204 62.130 62.300 0.056 0.000 0.970 35 V CB 0.441 32.334 31.823 0.118 0.000 1.001 35 V HN 0.681 nan 8.190 nan 0.000 0.476 36 E N 4.829 125.059 120.200 0.050 0.000 2.235 36 E HA 0.349 4.699 4.350 -0.000 0.000 0.252 36 E C 0.354 176.989 176.600 0.058 0.000 0.886 36 E CA -0.568 55.876 56.400 0.074 0.000 0.767 36 E CB 1.768 31.491 29.700 0.038 0.000 1.205 36 E HN 0.499 nan 8.360 nan 0.000 0.421 37 R N 0.636 121.181 120.500 0.076 0.000 2.120 37 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 37 R C 1.590 177.918 176.300 0.046 0.000 1.123 37 R CA 1.718 57.855 56.100 0.063 0.000 0.975 37 R CB 0.052 30.398 30.300 0.076 0.000 0.866 37 R HN 0.396 nan 8.270 nan 0.000 0.446 38 S N -1.578 114.151 115.700 0.049 0.000 2.820 38 S HA 0.254 4.724 4.470 -0.000 0.000 0.265 38 S C -0.036 174.585 174.600 0.036 0.000 1.043 38 S CA -0.720 57.502 58.200 0.038 0.000 1.245 38 S CB 0.722 63.945 63.200 0.038 0.000 1.187 38 S HN -0.000 nan 8.310 nan 0.000 0.673 39 K N 0.494 120.920 120.400 0.043 0.000 2.372 39 K HA 0.657 4.977 4.320 -0.000 0.000 0.251 39 K C -1.290 175.326 176.600 0.026 0.000 1.055 39 K CA -0.778 55.535 56.287 0.043 0.000 0.879 39 K CB 1.070 33.612 32.500 0.071 0.000 1.384 39 K HN -0.077 nan 8.250 nan 0.000 0.465 40 E N 0.987 121.199 120.200 0.020 0.000 3.575 40 E HA 0.180 4.530 4.350 -0.000 0.000 0.201 40 E C 0.270 176.866 176.600 -0.007 0.000 0.999 40 E CA 0.013 56.404 56.400 -0.015 0.000 1.315 40 E CB 0.118 29.804 29.700 -0.023 0.000 1.146 40 E HN 0.393 nan 8.360 nan 0.000 0.453 41 L N 0.101 121.359 121.223 0.058 0.000 2.191 41 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 41 L C 2.046 178.965 176.870 0.081 0.000 1.103 41 L CA 1.552 56.483 54.840 0.152 0.000 0.769 41 L CB -0.524 41.748 42.059 0.354 0.000 0.908 41 L HN 0.269 nan 8.230 nan 0.000 0.438 42 S N -1.327 114.193 115.700 -0.300 0.000 2.522 42 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 42 S C 1.871 176.358 174.600 -0.188 0.000 0.986 42 S CA 0.168 58.023 58.200 -0.574 0.000 0.929 42 S CB -0.108 62.417 63.200 -1.125 0.000 0.769 42 S HN 0.261 nan 8.310 nan 0.000 0.529 43 K N 1.213 121.536 120.400 -0.128 0.000 2.211 43 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 43 K C 2.064 178.617 176.600 -0.078 0.000 1.050 43 K CA 1.256 57.492 56.287 -0.084 0.000 0.945 43 K CB -0.274 32.187 32.500 -0.064 0.000 0.732 43 K HN 0.523 nan 8.250 nan 0.000 0.451 44 E N 1.116 121.271 120.200 -0.075 0.000 2.007 44 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 44 E C 2.022 178.523 176.600 -0.165 0.000 0.999 44 E CA 1.553 57.902 56.400 -0.085 0.000 0.811 44 E CB -0.015 29.657 29.700 -0.047 0.000 0.762 44 E HN 0.095 nan 8.360 nan 0.000 0.450 45 R N -1.710 118.615 120.500 -0.291 0.000 2.173 45 R HA 0.023 4.363 4.340 -0.000 0.000 0.208 45 R C 0.173 176.054 176.300 -0.699 0.000 1.035 45 R CA 0.538 56.278 56.100 -0.600 0.000 1.004 45 R CB 0.230 29.977 30.300 -0.922 0.000 0.917 45 R HN 0.202 nan 8.270 nan 0.000 0.462 46 Y N -0.085 120.177 120.300 -0.063 0.000 2.562 46 Y HA 0.322 4.872 4.550 -0.000 0.000 0.363 46 Y C -1.907 173.932 175.900 -0.101 0.000 0.991 46 Y CA -2.714 55.336 58.100 -0.085 0.000 1.121 46 Y CB 1.262 39.656 38.460 -0.110 0.000 1.159 46 Y HN 0.058 nan 8.280 nan 0.000 0.651 47 P HA -0.136 nan 4.420 nan 0.000 0.223 47 P C 0.802 178.092 177.300 -0.016 0.000 1.151 47 P CA 1.312 64.400 63.100 -0.021 0.000 0.787 47 P CB 0.601 32.282 31.700 -0.032 0.000 0.788 48 Q N -0.443 119.361 119.800 0.006 0.000 2.424 48 Q HA 0.188 4.528 4.340 -0.000 0.000 0.204 48 Q C 1.178 177.166 176.000 -0.020 0.000 0.933 48 Q CA 0.060 55.862 55.803 -0.001 0.000 0.929 48 Q CB -0.468 28.280 28.738 0.017 0.000 1.037 48 Q HN 0.181 nan 8.270 nan 0.000 0.511 49 A N 1.113 123.918 122.820 -0.026 0.000 2.386 49 A HA 0.293 4.613 4.320 -0.000 0.000 0.248 49 A C 0.072 177.571 177.584 -0.141 0.000 1.082 49 A CA -0.090 51.892 52.037 -0.092 0.000 0.789 49 A CB 0.515 19.452 19.000 -0.105 0.000 1.025 49 A HN 0.072 nan 8.150 nan 0.000 0.490 50 S N 1.109 116.673 115.700 -0.227 0.000 2.442 50 S HA 0.522 4.992 4.470 -0.000 0.000 0.297 50 S C -0.231 174.249 174.600 -0.200 0.000 1.131 50 S CA -0.548 57.520 58.200 -0.221 0.000 1.092 50 S CB -0.124 62.899 63.200 -0.295 0.000 0.998 50 S HN 0.460 nan 8.310 nan 0.000 0.478 51 I N 5.618 126.099 120.570 -0.149 0.000 2.416 51 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 51 I C 0.237 176.292 176.117 -0.102 0.000 1.051 51 I CA -0.400 60.826 61.300 -0.123 0.000 1.375 51 I CB 0.954 38.893 38.000 -0.101 0.000 1.407 51 I HN 0.429 nan 8.210 nan 0.000 0.516 52 V N 4.660 124.521 119.914 -0.089 0.000 2.994 52 V HA 0.585 4.705 4.120 -0.000 0.000 0.318 52 V C 0.687 176.763 176.094 -0.030 0.000 1.085 52 V CA -0.851 61.409 62.300 -0.067 0.000 0.998 52 V CB 2.067 33.840 31.823 -0.084 0.000 1.063 52 V HN 0.644 nan 8.190 nan 0.000 0.447 53 R N 1.056 121.546 120.500 -0.018 0.000 2.334 53 R HA 0.312 4.652 4.340 -0.000 0.000 0.212 53 R C 0.618 176.935 176.300 0.028 0.000 0.897 53 R CA 0.830 56.935 56.100 0.008 0.000 1.056 53 R CB 0.137 30.440 30.300 0.006 0.000 1.046 53 R HN 0.985 nan 8.270 nan 0.000 0.513 54 S N -1.626 114.083 115.700 0.015 0.000 2.564 54 S HA 0.290 4.760 4.470 -0.000 0.000 0.274 54 S C 0.355 174.963 174.600 0.014 0.000 1.124 54 S CA -0.849 57.373 58.200 0.035 0.000 0.869 54 S CB 1.221 64.433 63.200 0.021 0.000 1.105 54 S HN 0.010 nan 8.310 nan 0.000 0.472 55 F N 2.207 122.073 119.950 -0.141 0.000 2.134 55 F HA 0.095 4.622 4.527 -0.000 0.000 0.299 55 F C 2.291 177.959 175.800 -0.220 0.000 1.097 55 F CA 1.863 59.708 58.000 -0.258 0.000 1.264 55 F CB -0.223 38.374 39.000 -0.672 0.000 1.001 55 F HN 0.789 nan 8.300 nan 0.000 0.479 56 K N 0.342 120.631 120.400 -0.185 0.000 2.218 56 K HA -0.232 4.088 4.320 -0.000 0.000 0.205 56 K C 1.856 178.325 176.600 -0.217 0.000 1.046 56 K CA 1.829 57.995 56.287 -0.200 0.000 0.933 56 K CB -0.188 32.274 32.500 -0.064 0.000 0.728 56 K HN 0.432 nan 8.250 nan 0.000 0.454 57 E N 0.185 120.276 120.200 -0.181 0.000 2.268 57 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 57 E C 1.814 178.306 176.600 -0.179 0.000 0.995 57 E CA 0.637 56.951 56.400 -0.144 0.000 0.836 57 E CB 0.089 29.729 29.700 -0.099 0.000 0.763 57 E HN 0.316 nan 8.360 nan 0.000 0.491 58 L N 0.428 121.470 121.223 -0.301 0.000 2.044 58 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 58 L C 2.839 179.541 176.870 -0.281 0.000 1.075 58 L CA 1.562 56.225 54.840 -0.294 0.000 0.747 58 L CB -0.864 40.939 42.059 -0.427 0.000 0.903 58 L HN 0.272 nan 8.230 nan 0.000 0.435 59 T N -3.285 111.023 114.554 -0.409 0.000 2.915 59 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 59 T C 1.519 176.136 174.700 -0.139 0.000 1.071 59 T CA 1.003 62.944 62.100 -0.264 0.000 1.132 59 T CB -0.210 68.499 68.868 -0.265 0.000 0.878 59 T HN 0.328 nan 8.240 nan 0.000 0.479 60 E N 1.038 121.161 120.200 -0.128 0.000 2.435 60 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 60 E C 0.195 176.768 176.600 -0.045 0.000 1.029 60 E CA -0.020 56.337 56.400 -0.072 0.000 0.865 60 E CB 0.126 29.788 29.700 -0.064 0.000 0.833 60 E HN 0.446 nan 8.360 nan 0.000 0.510 61 D N 0.902 121.279 120.400 -0.039 0.000 2.339 61 D HA 0.017 4.657 4.640 -0.000 0.000 0.241 61 D C -1.612 174.688 176.300 -0.001 0.000 1.183 61 D CA -2.346 51.659 54.000 0.008 0.000 0.859 61 D CB 1.305 42.150 40.800 0.074 0.000 1.067 61 D HN -0.081 nan 8.370 nan 0.000 0.484 62 P HA -0.088 nan 4.420 nan 0.000 0.223 62 P C 0.770 178.045 177.300 -0.041 0.000 1.151 62 P CA 0.666 63.753 63.100 -0.022 0.000 0.787 62 P CB 0.580 32.269 31.700 -0.019 0.000 0.788 63 E N -0.047 120.120 120.200 -0.056 0.000 2.274 63 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 63 E C 1.076 177.560 176.600 -0.194 0.000 0.996 63 E CA 0.219 56.531 56.400 -0.146 0.000 0.840 63 E CB -0.167 29.396 29.700 -0.227 0.000 0.772 63 E HN 0.407 nan 8.360 nan 0.000 0.491 64 I N 2.596 123.105 120.570 -0.102 0.000 2.533 64 I HA -0.061 4.109 4.170 -0.000 0.000 0.284 64 I C 1.122 177.218 176.117 -0.036 0.000 1.109 64 I CA 0.070 61.334 61.300 -0.059 0.000 1.412 64 I CB 0.612 38.636 38.000 0.041 0.000 1.396 64 I HN -0.157 nan 8.210 nan 0.000 0.543 65 D N 5.118 125.505 120.400 -0.022 0.000 2.324 65 D HA 0.112 4.752 4.640 -0.000 0.000 0.212 65 D C 0.050 176.384 176.300 0.057 0.000 0.984 65 D CA 0.824 54.828 54.000 0.007 0.000 0.885 65 D CB 0.716 41.513 40.800 -0.007 0.000 0.996 65 D HN 0.199 nan 8.370 nan 0.000 0.505 66 L N 0.914 122.194 121.223 0.096 0.000 2.436 66 L HA 0.433 4.773 4.340 -0.000 0.000 0.268 66 L C -1.611 175.341 176.870 0.136 0.000 0.974 66 L CA -0.551 54.377 54.840 0.147 0.000 0.826 66 L CB 2.287 44.492 42.059 0.245 0.000 1.291 66 L HN -0.228 nan 8.230 nan 0.000 0.406 67 I N 5.403 126.050 120.570 0.128 0.000 2.378 67 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 67 I C -0.680 175.526 176.117 0.148 0.000 0.992 67 I CA -0.986 60.390 61.300 0.127 0.000 1.154 67 I CB 1.986 40.052 38.000 0.111 0.000 1.315 67 I HN 0.267 nan 8.210 nan 0.000 0.448 68 V N 7.505 127.489 119.914 0.117 0.000 2.334 68 V HA 0.158 4.278 4.120 -0.000 0.000 0.267 68 V C 0.210 176.324 176.094 0.033 0.000 1.040 68 V CA -0.585 61.732 62.300 0.028 0.000 0.866 68 V CB 1.273 33.046 31.823 -0.083 0.000 1.019 68 V HN 0.398 nan 8.190 nan 0.000 0.468 69 V N 6.570 126.500 119.914 0.026 0.000 2.338 69 V HA 0.232 4.352 4.120 -0.000 0.000 0.255 69 V C 0.828 176.845 176.094 -0.128 0.000 1.082 69 V CA -0.270 62.041 62.300 0.018 0.000 0.951 69 V CB 0.334 32.158 31.823 0.001 0.000 1.102 69 V HN 1.044 nan 8.190 nan 0.000 0.489 70 N N 2.289 120.982 118.700 -0.012 0.000 2.365 70 N HA 0.036 4.776 4.740 -0.000 0.000 0.257 70 N C 0.308 175.925 175.510 0.178 0.000 1.287 70 N CA -0.283 52.799 53.050 0.054 0.000 0.882 70 N CB 0.447 38.956 38.487 0.037 0.000 1.250 70 N HN 0.554 nan 8.380 nan 0.000 0.507 71 T N -1.833 112.844 114.554 0.204 0.000 2.732 71 T HA 0.399 4.749 4.350 -0.000 0.000 0.287 71 T C -2.579 172.213 174.700 0.153 0.000 0.993 71 T CA -1.321 60.887 62.100 0.179 0.000 0.966 71 T CB 0.157 69.118 68.868 0.155 0.000 1.047 71 T HN -0.081 nan 8.240 nan 0.000 0.527 72 P HA 0.071 nan 4.420 nan 0.000 0.264 72 P C 0.304 177.398 177.300 -0.343 0.000 1.179 72 P CA 0.086 63.121 63.100 -0.109 0.000 0.763 72 P CB 0.207 31.842 31.700 -0.107 0.000 0.806 73 D N 1.764 121.903 120.400 -0.435 0.000 2.157 73 D HA -0.228 4.412 4.640 -0.000 0.000 0.191 73 D C 1.502 177.441 176.300 -0.601 0.000 1.004 73 D CA 1.618 55.195 54.000 -0.705 0.000 0.854 73 D CB -0.675 39.908 40.800 -0.362 0.000 0.936 73 D HN 0.548 nan 8.370 nan 0.000 0.446 74 N N 0.337 118.821 118.700 -0.360 0.000 2.453 74 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 74 N C 1.401 176.746 175.510 -0.275 0.000 1.041 74 N CA 1.550 54.444 53.050 -0.260 0.000 0.900 74 N CB -0.569 37.804 38.487 -0.189 0.000 0.961 74 N HN 0.356 nan 8.380 nan 0.000 0.443 75 T N -3.121 111.199 114.554 -0.391 0.000 3.065 75 T HA 0.076 4.426 4.350 -0.000 0.000 0.252 75 T C 1.473 175.929 174.700 -0.406 0.000 1.099 75 T CA 0.117 61.851 62.100 -0.610 0.000 1.063 75 T CB -0.580 67.613 68.868 -1.125 0.000 0.948 75 T HN 0.313 nan 8.240 nan 0.000 0.506 76 H N -0.581 118.328 119.070 -0.269 0.000 2.319 76 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 76 H C 2.051 177.341 175.328 -0.064 0.000 1.092 76 H CA 1.700 57.669 56.048 -0.132 0.000 1.302 76 H CB -0.176 29.555 29.762 -0.051 0.000 1.373 76 H HN 0.432 nan 8.280 nan 0.000 0.497 77 Y N 1.729 121.996 120.300 -0.054 0.000 2.145 77 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 77 Y C 2.540 178.429 175.900 -0.018 0.000 1.145 77 Y CA 1.750 59.798 58.100 -0.087 0.000 1.148 77 Y CB -0.204 38.179 38.460 -0.130 0.000 0.981 77 Y HN 0.155 nan 8.280 nan 0.000 0.507 78 E N -1.095 119.008 120.200 -0.162 0.000 2.047 78 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 78 E C 1.907 178.529 176.600 0.038 0.000 0.987 78 E CA 1.433 57.740 56.400 -0.154 0.000 0.799 78 E CB -0.371 29.332 29.700 0.005 0.000 0.752 78 E HN 0.532 nan 8.360 nan 0.000 0.449 79 Y N 0.152 120.325 120.300 -0.212 0.000 2.220 79 Y HA -0.011 4.539 4.550 -0.000 0.000 0.291 79 Y C 2.333 178.219 175.900 -0.024 0.000 1.129 79 Y CA 0.802 58.702 58.100 -0.334 0.000 1.161 79 Y CB -1.047 36.870 38.460 -0.905 0.000 0.997 79 Y HN 0.149 nan 8.280 nan 0.000 0.522 80 A N -0.044 122.853 122.820 0.129 0.000 1.930 80 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 80 A C 2.653 180.294 177.584 0.096 0.000 1.175 80 A CA 1.616 53.741 52.037 0.148 0.000 0.627 80 A CB -1.369 17.721 19.000 0.150 0.000 0.815 80 A HN 0.435 nan 8.150 nan 0.000 0.443 81 G N -0.472 108.308 108.800 -0.033 0.000 2.446 81 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 81 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 81 G C 1.658 176.563 174.900 0.008 0.000 1.168 81 G CA 1.267 46.314 45.100 -0.088 0.000 0.771 81 G HN 0.450 nan 8.290 nan 0.000 0.551 82 M N 0.700 120.340 119.600 0.068 0.000 2.080 82 M HA -0.063 4.417 4.480 -0.000 0.000 0.260 82 M C 3.060 179.427 176.300 0.112 0.000 1.068 82 M CA 1.536 56.905 55.300 0.115 0.000 1.109 82 M CB -0.248 32.487 32.600 0.225 0.000 1.342 82 M HN 0.340 nan 8.290 nan 0.000 0.405 83 A N 0.275 123.202 122.820 0.179 0.000 1.902 83 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 83 A C 2.067 179.699 177.584 0.080 0.000 1.181 83 A CA 1.367 53.478 52.037 0.122 0.000 0.623 83 A CB -0.889 18.238 19.000 0.212 0.000 0.818 83 A HN 0.451 nan 8.150 nan 0.000 0.443 84 L N -1.140 120.137 121.223 0.090 0.000 2.056 84 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 84 L C 2.614 179.514 176.870 0.050 0.000 1.078 84 L CA 1.631 56.515 54.840 0.073 0.000 0.749 84 L CB -0.415 41.693 42.059 0.081 0.000 0.901 84 L HN 0.381 nan 8.230 nan 0.000 0.433 85 E N 0.342 120.566 120.200 0.041 0.000 2.204 85 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 85 E C 1.908 178.520 176.600 0.020 0.000 0.990 85 E CA 1.140 57.557 56.400 0.028 0.000 0.821 85 E CB -0.017 29.695 29.700 0.021 0.000 0.750 85 E HN 0.399 nan 8.360 nan 0.000 0.477 86 A N -0.916 121.914 122.820 0.017 0.000 2.238 86 A HA 0.370 4.690 4.320 -0.000 0.000 0.208 86 A C 1.563 179.149 177.584 0.004 0.000 1.177 86 A CA 0.771 52.809 52.037 0.001 0.000 0.804 86 A CB -0.450 18.538 19.000 -0.020 0.000 0.823 86 A HN 0.363 nan 8.150 nan 0.000 0.482 87 G N -0.912 107.898 108.800 0.017 0.000 2.132 87 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.228 87 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.228 87 G C -0.031 174.882 174.900 0.022 0.000 1.000 87 G CA 0.390 45.501 45.100 0.018 0.000 0.693 87 G HN 0.491 nan 8.290 nan 0.000 0.515 88 K N 0.977 121.396 120.400 0.032 0.000 2.130 88 K HA 0.498 4.817 4.320 -0.000 0.000 0.268 88 K C 0.528 177.169 176.600 0.068 0.000 0.983 88 K CA -0.750 55.562 56.287 0.042 0.000 0.893 88 K CB 0.600 33.122 32.500 0.036 0.000 1.066 88 K HN 0.208 nan 8.250 nan 0.000 0.450 89 N N 0.832 119.577 118.700 0.076 0.000 2.482 89 N HA 0.158 4.898 4.740 -0.000 0.000 0.260 89 N C -0.864 174.718 175.510 0.119 0.000 1.236 89 N CA -0.039 53.070 53.050 0.099 0.000 0.938 89 N CB 0.968 39.517 38.487 0.104 0.000 1.128 89 N HN 0.076 nan 8.380 nan 0.000 0.448 90 V N 1.598 121.588 119.914 0.127 0.000 2.686 90 V HA 0.267 4.387 4.120 -0.000 0.000 0.306 90 V C -0.146 176.030 176.094 0.137 0.000 1.065 90 V CA -0.852 61.533 62.300 0.141 0.000 0.894 90 V CB 2.208 34.123 31.823 0.155 0.000 1.004 90 V HN 0.283 nan 8.190 nan 0.000 0.424 91 V N 5.400 125.400 119.914 0.143 0.000 2.394 91 V HA 0.505 4.625 4.120 -0.000 0.000 0.282 91 V C -0.197 175.941 176.094 0.074 0.000 1.031 91 V CA -0.459 61.927 62.300 0.144 0.000 0.881 91 V CB 1.845 33.782 31.823 0.189 0.000 0.982 91 V HN 0.635 nan 8.190 nan 0.000 0.451 92 V N 4.284 124.243 119.914 0.075 0.000 2.459 92 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 92 V C 0.203 176.297 176.094 -0.000 0.000 1.029 92 V CA -0.869 61.437 62.300 0.010 0.000 0.874 92 V CB 1.610 33.544 31.823 0.186 0.000 0.985 92 V HN 0.848 nan 8.190 nan 0.000 0.438 93 E N 2.235 122.369 120.200 -0.110 0.000 2.373 93 E HA 0.252 4.602 4.350 -0.000 0.000 0.263 93 E C -0.379 176.313 176.600 0.154 0.000 1.073 93 E CA -0.535 55.897 56.400 0.053 0.000 0.894 93 E CB 1.050 30.810 29.700 0.100 0.000 1.008 93 E HN 0.509 nan 8.360 nan 0.000 0.420 94 K N 2.601 123.116 120.400 0.191 0.000 2.355 94 K HA 0.113 4.433 4.320 -0.000 0.000 0.270 94 K C -2.147 174.602 176.600 0.248 0.000 1.003 94 K CA -1.124 55.284 56.287 0.202 0.000 0.957 94 K CB 0.105 32.655 32.500 0.084 0.000 0.939 94 K HN 0.263 nan 8.250 nan 0.000 0.482 95 P HA -0.056 nan 4.420 nan 0.000 0.276 95 P C 0.034 177.552 177.300 0.364 0.000 1.230 95 P CA -0.203 63.004 63.100 0.177 0.000 0.776 95 P CB 0.522 32.225 31.700 0.004 0.000 0.888 96 F N 3.388 123.430 119.950 0.155 0.000 2.051 96 F HA -0.113 4.414 4.527 -0.000 0.000 0.296 96 F C 0.850 176.755 175.800 0.176 0.000 1.122 96 F CA 2.026 60.118 58.000 0.152 0.000 1.201 96 F CB -0.638 38.420 39.000 0.097 0.000 0.978 96 F HN 0.408 nan 8.300 nan 0.000 0.472 97 T N -3.453 110.993 114.554 -0.180 0.000 2.838 97 T HA 0.394 4.744 4.350 -0.000 0.000 0.292 97 T C 0.715 175.324 174.700 -0.152 0.000 1.113 97 T CA -0.111 61.831 62.100 -0.264 0.000 1.008 97 T CB 1.355 69.941 68.868 -0.471 0.000 1.259 97 T HN -0.014 nan 8.240 nan 0.000 0.520 98 S N 0.621 116.211 115.700 -0.182 0.000 2.395 98 S HA 0.156 4.626 4.470 -0.000 0.000 0.225 98 S C 1.234 175.738 174.600 -0.159 0.000 1.027 98 S CA 0.961 59.057 58.200 -0.174 0.000 0.965 98 S CB -0.281 62.811 63.200 -0.181 0.000 0.812 98 S HN 1.123 nan 8.310 nan 0.000 0.482 99 T N -1.301 113.139 114.554 -0.190 0.000 2.924 99 T HA 0.399 4.749 4.350 -0.000 0.000 0.291 99 T C 0.922 175.550 174.700 -0.120 0.000 1.045 99 T CA -0.544 61.468 62.100 -0.148 0.000 1.015 99 T CB 1.526 70.292 68.868 -0.169 0.000 1.103 99 T HN -0.060 nan 8.240 nan 0.000 0.496 100 T N 0.682 115.201 114.554 -0.059 0.000 2.746 100 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 100 T C 1.778 176.462 174.700 -0.026 0.000 1.039 100 T CA 1.321 63.414 62.100 -0.012 0.000 1.142 100 T CB -0.280 68.595 68.868 0.011 0.000 0.866 100 T HN 0.720 nan 8.240 nan 0.000 0.444 101 K N 0.815 121.179 120.400 -0.060 0.000 2.097 101 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 101 K C 2.502 179.050 176.600 -0.087 0.000 1.050 101 K CA 1.085 57.338 56.287 -0.057 0.000 0.938 101 K CB -0.050 32.410 32.500 -0.067 0.000 0.718 101 K HN 0.370 nan 8.250 nan 0.000 0.442 102 Q N -0.647 119.028 119.800 -0.209 0.000 2.061 102 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 102 Q C 2.119 178.052 176.000 -0.113 0.000 0.984 102 Q CA 1.623 57.224 55.803 -0.337 0.000 0.846 102 Q CB -0.254 28.073 28.738 -0.686 0.000 0.902 102 Q HN 0.522 nan 8.270 nan 0.000 0.421 103 G N 0.800 109.500 108.800 -0.166 0.000 2.440 103 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 103 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 103 G C 1.054 176.075 174.900 0.202 0.000 1.154 103 G CA 0.887 45.947 45.100 -0.067 0.000 0.767 103 G HN 0.346 nan 8.290 nan 0.000 0.552 104 E N -0.098 120.177 120.200 0.125 0.000 2.106 104 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 104 E C 2.294 178.967 176.600 0.122 0.000 0.984 104 E CA 0.716 57.191 56.400 0.124 0.000 0.806 104 E CB -0.084 29.660 29.700 0.075 0.000 0.750 104 E HN 0.590 nan 8.360 nan 0.000 0.458 105 E N 0.954 121.222 120.200 0.113 0.000 2.077 105 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 105 E C 2.158 178.856 176.600 0.163 0.000 0.989 105 E CA 0.707 57.187 56.400 0.134 0.000 0.800 105 E CB 0.040 29.840 29.700 0.167 0.000 0.746 105 E HN 0.239 nan 8.360 nan 0.000 0.452 106 L N 0.607 121.953 121.223 0.205 0.000 2.046 106 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 106 L C 2.584 179.590 176.870 0.227 0.000 1.077 106 L CA 0.871 55.843 54.840 0.219 0.000 0.747 106 L CB -0.357 41.861 42.059 0.266 0.000 0.896 106 L HN 0.239 nan 8.230 nan 0.000 0.432 107 I N -0.109 120.611 120.570 0.250 0.000 2.202 107 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 107 I C 2.827 179.023 176.117 0.131 0.000 1.091 107 I CA 1.148 62.564 61.300 0.193 0.000 1.368 107 I CB -0.435 37.673 38.000 0.179 0.000 1.058 107 I HN 0.185 nan 8.210 nan 0.000 0.410 108 A N 0.691 123.580 122.820 0.115 0.000 1.908 108 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 108 A C 2.256 179.889 177.584 0.083 0.000 1.181 108 A CA 1.672 53.760 52.037 0.086 0.000 0.627 108 A CB -0.817 18.229 19.000 0.076 0.000 0.818 108 A HN 0.391 nan 8.150 nan 0.000 0.445 109 L N -0.304 120.976 121.223 0.094 0.000 2.017 109 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 109 L C 2.693 179.612 176.870 0.082 0.000 1.073 109 L CA 2.233 57.122 54.840 0.082 0.000 0.745 109 L CB -0.843 41.265 42.059 0.082 0.000 0.894 109 L HN 0.337 nan 8.230 nan 0.000 0.432 110 A N -0.592 122.289 122.820 0.102 0.000 1.902 110 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 110 A C 2.461 180.099 177.584 0.089 0.000 1.181 110 A CA 2.062 54.159 52.037 0.101 0.000 0.623 110 A CB -0.644 18.431 19.000 0.125 0.000 0.818 110 A HN 0.520 nan 8.150 nan 0.000 0.443 111 K N -0.140 120.311 120.400 0.085 0.000 2.057 111 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 111 K C 2.186 178.819 176.600 0.056 0.000 1.049 111 K CA 1.751 58.080 56.287 0.070 0.000 0.931 111 K CB -0.195 32.341 32.500 0.060 0.000 0.714 111 K HN 0.431 nan 8.250 nan 0.000 0.440 112 K N 0.754 121.186 120.400 0.053 0.000 2.063 112 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 112 K C 1.453 178.076 176.600 0.039 0.000 1.048 112 K CA 1.565 57.878 56.287 0.042 0.000 0.928 112 K CB 0.124 32.649 32.500 0.042 0.000 0.713 112 K HN 0.076 nan 8.250 nan 0.000 0.442 113 K N -0.879 119.548 120.400 0.045 0.000 2.426 113 K HA 0.056 4.376 4.320 -0.000 0.000 0.193 113 K C 0.548 177.172 176.600 0.039 0.000 1.028 113 K CA 0.584 56.895 56.287 0.039 0.000 1.047 113 K CB 0.576 33.102 32.500 0.043 0.000 0.821 113 K HN 0.428 nan 8.250 nan 0.000 0.513 114 G N 2.294 111.122 108.800 0.047 0.000 2.246 114 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.273 114 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.273 114 G C -0.183 174.750 174.900 0.056 0.000 1.055 114 G CA 0.125 45.254 45.100 0.048 0.000 0.851 114 G HN 0.145 nan 8.290 nan 0.000 0.500 115 L N -0.805 120.461 121.223 0.072 0.000 2.330 115 L HA 0.656 4.996 4.340 -0.000 0.000 0.271 115 L C 0.952 177.889 176.870 0.111 0.000 1.013 115 L CA -1.172 53.717 54.840 0.081 0.000 0.816 115 L CB 1.763 43.867 42.059 0.074 0.000 1.287 115 L HN 0.260 nan 8.230 nan 0.000 0.435 116 M N 2.736 122.408 119.600 0.122 0.000 2.200 116 M HA 0.271 4.751 4.480 -0.000 0.000 0.355 116 M C -1.348 175.012 176.300 0.099 0.000 1.283 116 M CA -0.345 55.032 55.300 0.129 0.000 1.124 116 M CB 0.827 33.516 32.600 0.149 0.000 1.625 116 M HN 0.392 nan 8.290 nan 0.000 0.463 117 L N 5.206 126.476 121.223 0.078 0.000 2.377 117 L HA 0.453 4.793 4.340 -0.000 0.000 0.270 117 L C -0.998 175.865 176.870 -0.012 0.000 0.991 117 L CA 0.207 55.090 54.840 0.071 0.000 0.851 117 L CB 1.682 43.812 42.059 0.118 0.000 1.218 117 L HN 0.704 nan 8.230 nan 0.000 0.420 118 S N 3.910 119.607 115.700 -0.005 0.000 2.503 118 S HA 0.851 5.321 4.470 -0.000 0.000 0.301 118 S C -1.040 173.567 174.600 0.012 0.000 1.087 118 S CA -0.523 57.666 58.200 -0.018 0.000 1.042 118 S CB 1.540 64.751 63.200 0.018 0.000 1.043 118 S HN 0.370 nan 8.310 nan 0.000 0.489 119 V N 4.923 124.824 119.914 -0.022 0.000 2.459 119 V HA 0.351 4.471 4.120 -0.000 0.000 0.295 119 V C -0.823 175.341 176.094 0.118 0.000 1.029 119 V CA -0.804 61.482 62.300 -0.023 0.000 0.874 119 V CB 1.193 32.889 31.823 -0.211 0.000 0.985 119 V HN 0.914 nan 8.190 nan 0.000 0.438 120 Y N 4.837 125.085 120.300 -0.087 0.000 2.587 120 Y HA 0.247 4.797 4.550 -0.000 0.000 0.344 120 Y C 0.582 176.341 175.900 -0.234 0.000 1.061 120 Y CA 0.068 57.959 58.100 -0.348 0.000 1.370 120 Y CB 0.307 38.512 38.460 -0.425 0.000 1.163 120 Y HN 0.614 nan 8.280 nan 0.000 0.527 121 Q N 5.918 125.399 119.800 -0.531 0.000 2.932 121 Q HA 0.101 4.441 4.340 -0.000 0.000 0.248 121 Q C 0.387 176.169 176.000 -0.363 0.000 0.982 121 Q CA -0.449 55.134 55.803 -0.366 0.000 0.730 121 Q CB 0.567 29.223 28.738 -0.136 0.000 1.249 121 Q HN 0.819 nan 8.270 nan 0.000 0.476 122 N N 0.771 119.004 118.700 -0.779 0.000 2.459 122 N HA -0.135 4.605 4.740 -0.000 0.000 0.181 122 N C 1.053 176.561 175.510 -0.004 0.000 1.046 122 N CA 0.691 53.417 53.050 -0.540 0.000 0.904 122 N CB 0.127 37.849 38.487 -1.276 0.000 0.964 122 N HN 0.281 nan 8.380 nan 0.000 0.444 123 R N 0.296 120.770 120.500 -0.044 0.000 2.339 123 R HA 0.192 4.532 4.340 -0.000 0.000 0.199 123 R C 1.554 177.869 176.300 0.026 0.000 1.018 123 R CA 0.073 56.227 56.100 0.091 0.000 1.036 123 R CB -0.054 30.237 30.300 -0.014 0.000 0.899 123 R HN 0.313 nan 8.270 nan 0.000 0.473 124 R N -0.412 120.032 120.500 -0.094 0.000 2.241 124 R HA -0.105 4.235 4.340 -0.000 0.000 0.224 124 R C 0.728 176.970 176.300 -0.098 0.000 1.101 124 R CA 0.870 56.809 56.100 -0.268 0.000 0.995 124 R CB 0.146 30.029 30.300 -0.695 0.000 0.870 124 R HN 0.341 nan 8.270 nan 0.000 0.463 125 W N 1.008 122.485 121.300 0.296 0.000 2.771 125 W HA 0.205 4.865 4.660 -0.000 0.000 0.412 125 W C -0.588 176.113 176.519 0.304 0.000 0.965 125 W CA -0.974 56.559 57.345 0.314 0.000 2.045 125 W CB 0.273 29.922 29.460 0.314 0.000 1.176 125 W HN -0.096 nan 8.180 nan 0.000 0.634 126 D N 0.260 120.953 120.400 0.488 0.000 2.372 126 D HA 0.190 4.830 4.640 -0.000 0.000 0.243 126 D C 1.399 177.865 176.300 0.277 0.000 1.121 126 D CA 0.304 54.511 54.000 0.344 0.000 0.898 126 D CB 1.720 42.741 40.800 0.368 0.000 1.202 126 D HN -0.020 nan 8.370 nan 0.000 0.428 127 A N 3.122 126.051 122.820 0.182 0.000 1.892 127 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 127 A C 1.634 179.332 177.584 0.191 0.000 1.188 127 A CA 2.349 54.481 52.037 0.159 0.000 0.631 127 A CB -0.598 18.477 19.000 0.124 0.000 0.822 127 A HN 0.724 nan 8.150 nan 0.000 0.447 128 D N -1.148 119.413 120.400 0.269 0.000 2.104 128 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 128 D C 1.633 178.052 176.300 0.200 0.000 0.994 128 D CA 1.498 55.694 54.000 0.328 0.000 0.830 128 D CB -0.776 40.339 40.800 0.526 0.000 0.959 128 D HN 0.413 nan 8.370 nan 0.000 0.452 129 F N 0.902 120.940 119.950 0.147 0.000 2.171 129 F HA 0.047 4.574 4.527 -0.000 0.000 0.300 129 F C 2.044 177.785 175.800 -0.099 0.000 1.090 129 F CA 1.016 59.008 58.000 -0.012 0.000 1.293 129 F CB -0.231 38.842 39.000 0.121 0.000 1.013 129 F HN -0.071 nan 8.300 nan 0.000 0.486 130 L N -0.693 120.472 121.223 -0.097 0.000 2.131 130 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 130 L C 2.282 179.017 176.870 -0.225 0.000 1.092 130 L CA 1.684 56.406 54.840 -0.198 0.000 0.759 130 L CB -1.080 40.982 42.059 0.005 0.000 0.903 130 L HN 0.121 nan 8.230 nan 0.000 0.435 131 T N -0.746 113.718 114.554 -0.151 0.000 2.777 131 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 131 T C 2.038 176.524 174.700 -0.357 0.000 1.040 131 T CA 1.111 63.116 62.100 -0.159 0.000 1.141 131 T CB -0.157 68.692 68.868 -0.032 0.000 0.868 131 T HN 0.036 nan 8.240 nan 0.000 0.444 132 V N 1.773 121.409 119.914 -0.464 0.000 2.287 132 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 132 V C 2.677 178.475 176.094 -0.492 0.000 1.053 132 V CA 1.702 63.672 62.300 -0.549 0.000 1.027 132 V CB -0.576 30.835 31.823 -0.687 0.000 0.646 132 V HN 0.408 nan 8.190 nan 0.000 0.447 133 R N -0.227 119.912 120.500 -0.603 0.000 2.096 133 R HA -0.250 4.090 4.340 -0.000 0.000 0.240 133 R C 2.142 178.243 176.300 -0.331 0.000 1.139 133 R CA 2.149 57.938 56.100 -0.519 0.000 0.952 133 R CB -0.643 29.306 30.300 -0.585 0.000 0.854 133 R HN 0.566 nan 8.270 nan 0.000 0.436 134 D N 0.505 120.738 120.400 -0.278 0.000 2.104 134 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 134 D C 1.825 178.007 176.300 -0.197 0.000 0.994 134 D CA 1.187 55.080 54.000 -0.178 0.000 0.830 134 D CB -0.047 40.696 40.800 -0.094 0.000 0.959 134 D HN 0.127 nan 8.370 nan 0.000 0.452 135 I N -0.044 120.342 120.570 -0.307 0.000 2.226 135 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 135 I C 2.334 178.299 176.117 -0.253 0.000 1.100 135 I CA 0.664 61.734 61.300 -0.383 0.000 1.374 135 I CB -0.104 37.526 38.000 -0.615 0.000 1.057 135 I HN 0.120 nan 8.210 nan 0.000 0.413 136 L N 0.047 121.134 121.223 -0.226 0.000 2.072 136 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 136 L C 2.811 179.607 176.870 -0.123 0.000 1.079 136 L CA 1.171 55.923 54.840 -0.147 0.000 0.752 136 L CB -0.723 41.250 42.059 -0.144 0.000 0.906 136 L HN 0.229 nan 8.230 nan 0.000 0.436 137 A N 0.307 123.041 122.820 -0.144 0.000 1.873 137 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 137 A C 2.169 179.701 177.584 -0.086 0.000 1.186 137 A CA 1.420 53.391 52.037 -0.110 0.000 0.616 137 A CB -0.333 18.597 19.000 -0.117 0.000 0.823 137 A HN 0.286 nan 8.150 nan 0.000 0.442 138 K N 0.504 120.847 120.400 -0.095 0.000 2.574 138 K HA 0.075 4.395 4.320 -0.000 0.000 0.193 138 K C 0.213 176.768 176.600 -0.074 0.000 1.035 138 K CA 0.555 56.797 56.287 -0.075 0.000 0.982 138 K CB -0.146 32.311 32.500 -0.072 0.000 0.795 138 K HN 0.335 nan 8.250 nan 0.000 0.491 139 S N 0.933 116.586 115.700 -0.079 0.000 3.486 139 S HA -0.166 4.304 4.470 -0.000 0.000 0.371 139 S C 0.863 175.421 174.600 -0.069 0.000 1.001 139 S CA 0.193 58.355 58.200 -0.063 0.000 1.164 139 S CB -1.471 61.705 63.200 -0.039 0.000 0.911 139 S HN 0.363 nan 8.310 nan 0.000 0.472 140 L N -0.737 120.421 121.223 -0.109 0.000 2.362 140 L HA -0.050 4.290 4.340 -0.000 0.000 0.219 140 L C 1.795 178.618 176.870 -0.079 0.000 1.134 140 L CA 1.172 55.943 54.840 -0.115 0.000 0.807 140 L CB -0.298 41.632 42.059 -0.215 0.000 0.927 140 L HN 0.510 nan 8.230 nan 0.000 0.447 141 L N -1.254 119.930 121.223 -0.064 0.000 2.640 141 L HA 0.324 4.664 4.340 -0.000 0.000 0.230 141 L C 1.292 178.157 176.870 -0.007 0.000 1.123 141 L CA 0.254 55.080 54.840 -0.025 0.000 0.900 141 L CB -0.206 41.847 42.059 -0.011 0.000 1.146 141 L HN 0.360 nan 8.230 nan 0.000 0.484 142 G N 1.204 109.995 108.800 -0.015 0.000 2.496 142 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.243 142 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.243 142 G C -0.122 174.777 174.900 -0.002 0.000 1.176 142 G CA -0.200 44.896 45.100 -0.007 0.000 0.940 142 G HN 0.271 nan 8.290 nan 0.000 0.573 143 R N 0.271 120.773 120.500 0.003 0.000 2.267 143 R HA 0.508 4.848 4.340 -0.000 0.000 0.319 143 R C 0.242 176.552 176.300 0.017 0.000 1.067 143 R CA -0.616 55.488 56.100 0.008 0.000 0.936 143 R CB 0.378 30.681 30.300 0.005 0.000 1.006 143 R HN 0.713 nan 8.270 nan 0.000 0.452 144 L N 5.960 127.199 121.223 0.026 0.000 2.410 144 L HA 0.052 4.392 4.340 -0.000 0.000 0.273 144 L C 0.667 177.551 176.870 0.023 0.000 1.152 144 L CA 0.433 55.297 54.840 0.041 0.000 0.855 144 L CB 1.657 43.758 42.059 0.069 0.000 1.129 144 L HN 0.697 nan 8.230 nan 0.000 0.463 145 V N 0.522 120.458 119.914 0.036 0.000 3.572 145 V HA 0.451 4.571 4.120 -0.000 0.000 0.260 145 V C 0.287 176.395 176.094 0.023 0.000 1.324 145 V CA 0.140 62.450 62.300 0.017 0.000 1.068 145 V CB -0.117 31.717 31.823 0.018 0.000 0.837 145 V HN 0.817 nan 8.190 nan 0.000 0.450 146 E N -0.317 119.931 120.200 0.080 0.000 2.308 146 E HA 0.492 4.842 4.350 -0.000 0.000 0.275 146 E C -2.230 174.467 176.600 0.162 0.000 0.890 146 E CA -0.824 55.643 56.400 0.111 0.000 0.754 146 E CB 2.602 32.406 29.700 0.174 0.000 1.207 146 E HN 0.364 nan 8.360 nan 0.000 0.426 147 Y N 2.917 123.216 120.300 -0.003 0.000 2.326 147 Y HA 0.416 4.966 4.550 -0.000 0.000 0.329 147 Y C -1.312 174.642 175.900 0.091 0.000 0.973 147 Y CA -0.460 57.679 58.100 0.066 0.000 1.162 147 Y CB 1.448 39.944 38.460 0.059 0.000 1.147 147 Y HN 0.482 nan 8.280 nan 0.000 0.456 148 E N 3.713 123.775 120.200 -0.231 0.000 2.199 148 E HA 0.422 4.772 4.350 -0.000 0.000 0.265 148 E C -1.316 175.016 176.600 -0.446 0.000 0.882 148 E CA -0.870 55.385 56.400 -0.241 0.000 0.759 148 E CB 1.975 31.601 29.700 -0.124 0.000 1.148 148 E HN 0.428 nan 8.360 nan 0.000 0.412 149 S N 2.443 117.866 115.700 -0.462 0.000 2.659 149 S HA 0.472 4.942 4.470 -0.000 0.000 0.312 149 S C -1.114 173.163 174.600 -0.538 0.000 1.114 149 S CA -0.402 57.414 58.200 -0.640 0.000 1.063 149 S CB 0.983 63.901 63.200 -0.469 0.000 0.996 149 S HN 0.397 nan 8.310 nan 0.000 0.478 150 T N 4.972 119.139 114.554 -0.646 0.000 2.881 150 T HA 0.499 4.849 4.350 -0.000 0.000 0.290 150 T C -1.395 172.993 174.700 -0.520 0.000 1.000 150 T CA -0.302 61.502 62.100 -0.495 0.000 0.978 150 T CB 0.610 69.268 68.868 -0.350 0.000 0.997 150 T HN 0.448 nan 8.240 nan 0.000 0.443 151 F N 2.738 122.499 119.950 -0.315 0.000 2.313 151 F HA 0.602 5.129 4.527 -0.000 0.000 0.369 151 F C 0.633 176.270 175.800 -0.272 0.000 1.109 151 F CA -1.401 56.442 58.000 -0.261 0.000 1.132 151 F CB 0.519 39.387 39.000 -0.221 0.000 1.291 151 F HN 0.653 nan 8.300 nan 0.000 0.496 152 A N 6.008 128.832 122.820 0.007 0.000 2.276 152 A HA 0.814 5.134 4.320 -0.000 0.000 0.300 152 A C 0.138 177.714 177.584 -0.013 0.000 1.235 152 A CA -0.507 51.511 52.037 -0.032 0.000 0.867 152 A CB 0.474 19.472 19.000 -0.002 0.000 1.137 152 A HN 0.801 nan 8.150 nan 0.000 0.527 153 R N 0.345 120.809 120.500 -0.059 0.000 2.867 153 R HA 0.517 4.857 4.340 -0.000 0.000 0.268 153 R C -1.941 174.443 176.300 0.141 0.000 1.014 153 R CA -0.682 55.412 56.100 -0.009 0.000 0.946 153 R CB 2.000 32.190 30.300 -0.183 0.000 1.208 153 R HN 0.715 nan 8.270 nan 0.000 0.477 154 Y N 1.195 121.530 120.300 0.059 0.000 2.402 154 Y HA 0.391 4.941 4.550 -0.000 0.000 0.325 154 Y C -1.176 174.763 175.900 0.066 0.000 1.009 154 Y CA -0.627 57.519 58.100 0.075 0.000 1.278 154 Y CB 1.046 39.540 38.460 0.056 0.000 1.105 154 Y HN 0.462 nan 8.280 nan 0.000 0.476 155 R N 4.711 124.957 120.500 -0.424 0.000 2.625 155 R HA 0.282 4.622 4.340 -0.000 0.000 0.286 155 R C -1.163 174.690 176.300 -0.745 0.000 1.406 155 R CA -0.346 55.353 56.100 -0.667 0.000 1.052 155 R CB 0.316 30.217 30.300 -0.666 0.000 1.203 155 R HN 0.609 nan 8.270 nan 0.000 0.502 156 N N 4.609 122.891 118.700 -0.697 0.000 3.052 156 N HA 0.170 4.910 4.740 -0.000 0.000 0.302 156 N C -1.628 173.866 175.510 -0.026 0.000 1.332 156 N CA -0.109 52.742 53.050 -0.332 0.000 1.129 156 N CB -0.063 38.289 38.487 -0.225 0.000 1.436 156 N HN 0.419 nan 8.380 nan 0.000 0.536 157 F N -1.891 117.947 119.950 -0.187 0.000 2.773 157 F HA 0.596 5.123 4.527 -0.000 0.000 0.314 157 F C -1.126 174.580 175.800 -0.158 0.000 1.160 157 F CA -1.305 56.615 58.000 -0.134 0.000 0.920 157 F CB 0.869 39.809 39.000 -0.099 0.000 1.323 157 F HN -0.223 nan 8.300 nan 0.000 0.457 172 G N -0.688 108.222 108.800 0.184 0.000 2.576 172 G HA2 0.199 4.159 3.960 -0.000 0.000 0.686 172 G HA3 0.199 4.159 3.960 -0.000 0.000 0.686 172 G C 0.219 175.284 174.900 0.275 0.000 1.242 172 G CA -0.108 45.149 45.100 0.260 0.000 0.819 172 G HN 0.918 nan 8.290 nan 0.000 0.655 173 L N 0.887 122.269 121.223 0.266 0.000 2.083 173 L HA 0.084 4.424 4.340 -0.000 0.000 0.209 173 L C 3.010 180.058 176.870 0.296 0.000 1.083 173 L CA 3.325 58.338 54.840 0.288 0.000 0.752 173 L CB -0.786 41.437 42.059 0.274 0.000 0.899 173 L HN 0.818 nan 8.230 nan 0.000 0.433 174 T N -1.926 112.695 114.554 0.112 0.000 2.821 174 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 174 T C 1.700 176.251 174.700 -0.247 0.000 1.046 174 T CA 1.643 63.494 62.100 -0.416 0.000 1.139 174 T CB -0.393 68.056 68.868 -0.698 0.000 0.871 174 T HN 0.304 nan 8.240 nan 0.000 0.454 175 Y N 1.397 121.728 120.300 0.051 0.000 2.153 175 Y HA -0.065 4.485 4.550 -0.000 0.000 0.289 175 Y C 2.783 178.683 175.900 0.001 0.000 1.127 175 Y CA 1.195 59.318 58.100 0.038 0.000 1.131 175 Y CB -0.138 38.362 38.460 0.067 0.000 0.995 175 Y HN 0.144 nan 8.280 nan 0.000 0.505 176 N N 0.067 118.901 118.700 0.223 0.000 2.135 176 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 176 N C 1.361 176.970 175.510 0.164 0.000 1.027 176 N CA 1.653 54.798 53.050 0.159 0.000 0.849 176 N CB -0.277 38.310 38.487 0.166 0.000 1.002 176 N HN 0.291 nan 8.380 nan 0.000 0.425 177 L N -1.483 119.874 121.223 0.223 0.000 2.500 177 L HA 0.347 4.687 4.340 -0.000 0.000 0.219 177 L C 2.259 179.361 176.870 0.386 0.000 1.057 177 L CA 0.486 55.534 54.840 0.348 0.000 0.854 177 L CB -0.508 41.712 42.059 0.269 0.000 1.078 177 L HN 0.208 nan 8.230 nan 0.000 0.480 178 G N 0.826 109.732 108.800 0.178 0.000 2.442 178 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 178 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 178 G C 1.781 176.601 174.900 -0.133 0.000 1.141 178 G CA 1.233 46.208 45.100 -0.208 0.000 0.763 178 G HN 0.478 nan 8.290 nan 0.000 0.554 179 S N 0.311 115.933 115.700 -0.131 0.000 2.370 179 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 179 S C 2.063 176.577 174.600 -0.143 0.000 1.033 179 S CA 1.630 59.732 58.200 -0.163 0.000 1.011 179 S CB -0.822 62.267 63.200 -0.185 0.000 0.852 179 S HN 0.545 nan 8.310 nan 0.000 0.457 180 H N 2.031 121.113 119.070 0.020 0.000 2.290 180 H HA 0.063 4.619 4.556 -0.000 0.000 0.298 180 H C 2.312 177.623 175.328 -0.028 0.000 1.087 180 H CA 1.705 57.760 56.048 0.012 0.000 1.291 180 H CB -0.569 29.282 29.762 0.149 0.000 1.369 180 H HN 0.381 nan 8.280 nan 0.000 0.492 181 L N 0.132 121.451 121.223 0.159 0.000 2.056 181 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 181 L C 2.693 179.594 176.870 0.051 0.000 1.078 181 L CA 0.860 55.739 54.840 0.064 0.000 0.749 181 L CB -0.430 41.680 42.059 0.085 0.000 0.901 181 L HN 0.150 nan 8.230 nan 0.000 0.433 182 I N 0.232 120.804 120.570 0.004 0.000 2.179 182 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 182 I C 2.271 178.370 176.117 -0.030 0.000 1.088 182 I CA 1.652 62.941 61.300 -0.020 0.000 1.357 182 I CB -0.302 37.646 38.000 -0.085 0.000 1.051 182 I HN 0.290 nan 8.210 nan 0.000 0.409 183 D N 0.537 120.898 120.400 -0.066 0.000 2.104 183 D HA -0.252 4.388 4.640 -0.000 0.000 0.194 183 D C 2.219 178.433 176.300 -0.143 0.000 0.994 183 D CA 1.669 55.610 54.000 -0.099 0.000 0.830 183 D CB 0.004 40.733 40.800 -0.120 0.000 0.959 183 D HN 0.306 nan 8.370 nan 0.000 0.452 184 Q N -0.329 119.337 119.800 -0.224 0.000 2.077 184 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 184 Q C 2.294 178.267 176.000 -0.046 0.000 0.989 184 Q CA 1.627 57.203 55.803 -0.380 0.000 0.853 184 Q CB -0.265 28.156 28.738 -0.530 0.000 0.907 184 Q HN 0.412 nan 8.270 nan 0.000 0.418 185 A N 0.643 123.493 122.820 0.049 0.000 1.930 185 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 185 A C 2.018 179.622 177.584 0.033 0.000 1.175 185 A CA 0.980 53.066 52.037 0.081 0.000 0.627 185 A CB -0.533 18.596 19.000 0.214 0.000 0.815 185 A HN 0.299 nan 8.150 nan 0.000 0.443 186 I N -0.531 120.045 120.570 0.010 0.000 2.226 186 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 186 I C 2.686 178.773 176.117 -0.050 0.000 1.100 186 I CA 1.094 62.392 61.300 -0.004 0.000 1.374 186 I CB -0.336 37.656 38.000 -0.013 0.000 1.057 186 I HN 0.316 nan 8.210 nan 0.000 0.413 187 Q N 0.526 120.284 119.800 -0.071 0.000 2.096 187 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 187 Q C 2.373 178.274 176.000 -0.164 0.000 0.982 187 Q CA 1.624 57.383 55.803 -0.074 0.000 0.850 187 Q CB -0.348 28.386 28.738 -0.006 0.000 0.901 187 Q HN 0.551 nan 8.270 nan 0.000 0.422 188 L N -1.524 119.501 121.223 -0.331 0.000 2.095 188 L HA -0.063 4.277 4.340 -0.000 0.000 0.204 188 L C 1.243 177.629 176.870 -0.808 0.000 1.080 188 L CA 0.913 55.287 54.840 -0.776 0.000 0.759 188 L CB -0.069 41.118 42.059 -1.454 0.000 0.914 188 L HN 0.132 nan 8.230 nan 0.000 0.439 189 F N -1.135 118.752 119.950 -0.105 0.000 2.798 189 F HA 0.487 5.014 4.527 -0.000 0.000 0.328 189 F C 1.114 176.882 175.800 -0.052 0.000 1.098 189 F CA -0.021 57.925 58.000 -0.090 0.000 1.172 189 F CB -0.036 38.891 39.000 -0.121 0.000 1.072 189 F HN 0.023 nan 8.300 nan 0.000 0.555 190 G N 1.255 110.100 108.800 0.076 0.000 2.796 190 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.571 190 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.571 190 G C -0.384 174.555 174.900 0.064 0.000 1.370 190 G CA -1.076 44.056 45.100 0.052 0.000 0.856 190 G HN -0.081 nan 8.290 nan 0.000 0.538 191 M N 1.909 121.535 119.600 0.042 0.000 2.245 191 M HA 0.240 4.720 4.480 -0.000 0.000 0.344 191 M C -1.463 174.868 176.300 0.052 0.000 1.170 191 M CA -1.362 53.961 55.300 0.040 0.000 1.135 191 M CB 0.190 32.806 32.600 0.026 0.000 1.574 191 M HN 0.514 nan 8.290 nan 0.000 0.452 192 P HA 0.194 nan 4.420 nan 0.000 0.276 192 P C -0.225 177.115 177.300 0.067 0.000 1.252 192 P CA -0.181 62.955 63.100 0.061 0.000 0.802 192 P CB 0.839 32.569 31.700 0.049 0.000 1.035 193 E N 0.028 120.286 120.200 0.096 0.000 2.158 193 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 193 E C 0.575 177.226 176.600 0.085 0.000 0.982 193 E CA 0.746 57.203 56.400 0.095 0.000 0.823 193 E CB 0.100 29.881 29.700 0.136 0.000 0.766 193 E HN 0.538 nan 8.360 nan 0.000 0.468 194 A N 0.220 123.092 122.820 0.087 0.000 2.594 194 A HA 0.587 4.907 4.320 -0.000 0.000 0.291 194 A C -1.352 176.276 177.584 0.073 0.000 1.105 194 A CA -0.616 51.469 52.037 0.079 0.000 0.694 194 A CB 1.979 21.037 19.000 0.096 0.000 1.291 194 A HN -0.038 nan 8.150 nan 0.000 0.410 195 V N 1.071 121.034 119.914 0.082 0.000 2.577 195 V HA 0.543 4.663 4.120 -0.000 0.000 0.303 195 V C -1.183 175.000 176.094 0.149 0.000 1.042 195 V CA -0.307 62.046 62.300 0.087 0.000 0.872 195 V CB 1.474 33.311 31.823 0.023 0.000 0.998 195 V HN 0.864 nan 8.190 nan 0.000 0.423 196 F N 4.501 124.486 119.950 0.058 0.000 2.443 196 F HA 0.875 5.402 4.527 -0.000 0.000 0.335 196 F C 0.079 175.907 175.800 0.045 0.000 1.104 196 F CA -0.390 57.655 58.000 0.076 0.000 1.013 196 F CB 1.457 40.538 39.000 0.134 0.000 1.136 196 F HN 0.614 nan 8.300 nan 0.000 0.470 197 A N 4.255 126.489 122.820 -0.978 0.000 2.486 197 A HA 0.555 4.875 4.320 -0.000 0.000 0.300 197 A C -2.048 174.997 177.584 -0.899 0.000 1.048 197 A CA -0.625 50.927 52.037 -0.809 0.000 0.696 197 A CB 1.482 20.232 19.000 -0.416 0.000 1.278 197 A HN 0.655 nan 8.150 nan 0.000 0.405 198 D N 1.409 121.514 120.400 -0.492 0.000 2.593 198 D HA 0.634 5.274 4.640 -0.000 0.000 0.251 198 D C -0.724 175.534 176.300 -0.069 0.000 1.140 198 D CA -0.050 53.870 54.000 -0.133 0.000 0.855 198 D CB 0.978 41.853 40.800 0.124 0.000 1.267 198 D HN 0.470 nan 8.370 nan 0.000 0.532 199 L N 1.755 122.771 121.223 -0.346 0.000 2.303 199 L HA 0.969 5.309 4.340 -0.000 0.000 0.266 199 L C 0.668 177.415 176.870 -0.204 0.000 1.011 199 L CA -1.236 53.395 54.840 -0.349 0.000 0.818 199 L CB 2.122 43.768 42.059 -0.687 0.000 1.326 199 L HN 0.452 nan 8.230 nan 0.000 0.435 200 G N 0.605 109.423 108.800 0.030 0.000 2.718 200 G HA2 0.652 4.612 3.960 -0.000 0.000 0.295 200 G HA3 0.652 4.612 3.960 -0.000 0.000 0.295 200 G C -1.369 173.576 174.900 0.074 0.000 1.421 200 G CA -0.520 44.604 45.100 0.040 0.000 0.902 200 G HN 0.441 nan 8.290 nan 0.000 0.501 201 I N 2.415 123.021 120.570 0.060 0.000 2.347 201 I HA 0.224 4.394 4.170 -0.000 0.000 0.283 201 I C 0.742 176.880 176.117 0.035 0.000 1.058 201 I CA -0.354 60.984 61.300 0.062 0.000 1.202 201 I CB 1.149 39.187 38.000 0.063 0.000 1.386 201 I HN 0.326 nan 8.210 nan 0.000 0.475 202 L N 4.488 125.730 121.223 0.032 0.000 2.416 202 L HA 0.240 4.580 4.340 -0.000 0.000 0.216 202 L C 1.101 177.977 176.870 0.009 0.000 1.098 202 L CA 0.219 55.061 54.840 0.002 0.000 0.840 202 L CB -0.278 41.770 42.059 -0.018 0.000 0.981 202 L HN 0.501 nan 8.230 nan 0.000 0.462 203 R N 1.119 121.626 120.500 0.012 0.000 2.459 203 R HA 0.165 4.505 4.340 -0.000 0.000 0.281 203 R C 0.123 176.422 176.300 -0.002 0.000 1.050 203 R CA -0.466 55.630 56.100 -0.006 0.000 1.055 203 R CB 0.916 31.191 30.300 -0.041 0.000 1.045 203 R HN 0.007 nan 8.270 nan 0.000 0.495 204 E N 1.199 121.399 120.200 0.001 0.000 2.498 204 E HA -0.024 4.326 4.350 -0.000 0.000 0.252 204 E C 0.350 176.952 176.600 0.004 0.000 1.025 204 E CA 0.739 57.143 56.400 0.007 0.000 0.938 204 E CB 0.141 29.848 29.700 0.012 0.000 0.947 204 E HN 0.825 nan 8.360 nan 0.000 0.478 205 G N 3.294 112.098 108.800 0.007 0.000 2.176 205 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.252 205 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.252 205 G C 0.381 175.283 174.900 0.003 0.000 1.024 205 G CA -0.094 45.010 45.100 0.007 0.000 0.755 205 G HN 0.802 nan 8.290 nan 0.000 0.507 206 G N -0.575 108.226 108.800 0.002 0.000 2.467 206 G HA2 0.553 4.513 3.960 -0.000 0.000 0.257 206 G HA3 0.553 4.513 3.960 -0.000 0.000 0.257 206 G C 0.841 175.751 174.900 0.016 0.000 1.227 206 G CA 0.131 45.231 45.100 -0.000 0.000 0.835 206 G HN 0.629 nan 8.290 nan 0.000 0.556 207 K N -0.169 120.241 120.400 0.016 0.000 2.348 207 K HA 0.243 4.563 4.320 -0.000 0.000 0.194 207 K C 0.692 177.322 176.600 0.049 0.000 1.052 207 K CA 0.229 56.533 56.287 0.027 0.000 1.004 207 K CB 0.244 32.753 32.500 0.015 0.000 0.873 207 K HN 0.411 nan 8.250 nan 0.000 0.523 208 V N -0.205 119.746 119.914 0.061 0.000 3.102 208 V HA 0.277 4.397 4.120 -0.000 0.000 0.312 208 V C -1.159 175.007 176.094 0.121 0.000 1.135 208 V CA -1.508 60.852 62.300 0.102 0.000 1.022 208 V CB 1.756 33.644 31.823 0.107 0.000 1.056 208 V HN 0.244 nan 8.190 nan 0.000 0.436 209 D N 1.087 121.582 120.400 0.158 0.000 2.455 209 D HA 0.043 4.683 4.640 -0.000 0.000 0.241 209 D C -0.431 175.976 176.300 0.179 0.000 1.138 209 D CA 0.366 54.451 54.000 0.141 0.000 0.877 209 D CB 1.501 42.357 40.800 0.092 0.000 1.187 209 D HN 0.890 nan 8.370 nan 0.000 0.451 210 D N 0.658 121.170 120.400 0.186 0.000 2.535 210 D HA 0.107 4.747 4.640 -0.000 0.000 0.229 210 D C -0.630 175.804 176.300 0.222 0.000 1.238 210 D CA -0.582 53.573 54.000 0.260 0.000 0.824 210 D CB -0.428 40.528 40.800 0.261 0.000 1.045 210 D HN 0.486 nan 8.370 nan 0.000 0.500 211 Y N 1.072 121.383 120.300 0.018 0.000 2.442 211 Y HA 0.509 5.059 4.550 0.000 0.000 0.330 211 Y C -2.218 173.659 175.900 -0.038 0.000 1.100 211 Y CA -1.630 56.422 58.100 -0.080 0.000 1.034 211 Y CB 1.226 39.647 38.460 -0.064 0.000 1.285 211 Y HN -0.082 nan 8.280 nan 0.000 0.440 212 F N 5.913 125.441 119.950 -0.704 0.000 2.613 212 F HA 0.788 5.315 4.527 -0.000 0.000 0.310 212 F C -2.126 173.168 175.800 -0.842 0.000 1.085 212 F CA -1.573 56.039 58.000 -0.647 0.000 0.945 212 F CB 1.520 40.267 39.000 -0.423 0.000 1.298 212 F HN 0.475 nan 8.300 nan 0.000 0.455 213 I N 3.836 124.232 120.570 -0.291 0.000 2.466 213 I HA 0.641 4.811 4.170 -0.000 0.000 0.289 213 I C -1.706 174.336 176.117 -0.124 0.000 1.026 213 I CA -0.807 60.373 61.300 -0.201 0.000 1.078 213 I CB 1.487 39.420 38.000 -0.111 0.000 1.249 213 I HN 0.707 nan 8.210 nan 0.000 0.429 214 I N 6.924 127.412 120.570 -0.137 0.000 2.466 214 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 214 I C -0.932 175.058 176.117 -0.212 0.000 1.026 214 I CA -0.667 60.543 61.300 -0.150 0.000 1.078 214 I CB 1.484 39.419 38.000 -0.109 0.000 1.249 214 I HN 0.460 nan 8.210 nan 0.000 0.429 215 H N 7.081 126.254 119.070 0.171 0.000 2.476 215 H HA 0.461 5.017 4.556 -0.000 0.000 0.328 215 H C -0.677 174.697 175.328 0.078 0.000 1.073 215 H CA -0.542 55.589 56.048 0.138 0.000 1.229 215 H CB 1.940 31.805 29.762 0.171 0.000 1.432 215 H HN 0.342 nan 8.280 nan 0.000 0.477 216 L N 5.389 126.704 121.223 0.154 0.000 2.264 216 L HA 0.292 4.632 4.340 -0.000 0.000 0.287 216 L C -0.032 176.846 176.870 0.013 0.000 1.039 216 L CA -0.417 54.468 54.840 0.075 0.000 0.829 216 L CB 0.650 42.749 42.059 0.066 0.000 1.211 216 L HN 0.297 nan 8.230 nan 0.000 0.427 217 L N 4.312 125.524 121.223 -0.019 0.000 2.264 217 L HA 0.378 4.718 4.340 -0.000 0.000 0.289 217 L C -0.037 176.738 176.870 -0.158 0.000 1.044 217 L CA -0.759 53.964 54.840 -0.194 0.000 0.807 217 L CB 0.298 42.257 42.059 -0.167 0.000 1.192 217 L HN 0.590 nan 8.230 nan 0.000 0.425 218 H N 1.378 120.446 119.070 -0.004 0.000 2.702 218 H HA -0.091 4.465 4.556 -0.000 0.000 0.328 218 H C -2.379 172.949 175.328 0.000 0.000 1.111 218 H CA -0.411 55.630 56.048 -0.011 0.000 1.109 218 H CB -1.358 28.401 29.762 -0.006 0.000 1.606 218 H HN 0.418 nan 8.280 nan 0.000 0.399 219 P HA 0.041 nan 4.420 nan 0.000 0.268 219 P C 0.953 178.303 177.300 0.084 0.000 1.205 219 P CA -0.033 63.111 63.100 0.073 0.000 0.771 219 P CB 0.995 32.738 31.700 0.072 0.000 0.858 220 S N 2.428 118.173 115.700 0.076 0.000 2.372 220 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 220 S C 1.765 176.398 174.600 0.056 0.000 1.044 220 S CA 1.516 59.750 58.200 0.057 0.000 1.050 220 S CB -0.727 62.498 63.200 0.041 0.000 0.901 220 S HN 0.502 nan 8.310 nan 0.000 0.447 221 L N 0.072 121.340 121.223 0.075 0.000 2.492 221 L HA 0.258 4.598 4.340 -0.000 0.000 0.223 221 L C 0.834 177.758 176.870 0.089 0.000 1.132 221 L CA 0.311 55.194 54.840 0.072 0.000 0.850 221 L CB -0.201 41.898 42.059 0.066 0.000 0.966 221 L HN 0.253 nan 8.230 nan 0.000 0.454 222 A N -0.683 122.195 122.820 0.096 0.000 3.307 222 A HA 0.455 4.775 4.320 -0.000 0.000 0.289 222 A C -2.176 175.414 177.584 0.011 0.000 1.138 222 A CA -0.562 51.509 52.037 0.056 0.000 0.860 222 A CB 0.130 19.180 19.000 0.083 0.000 1.318 222 A HN -0.097 nan 8.150 nan 0.000 0.551 223 P HA -0.080 nan 4.420 nan 0.000 0.225 223 P C 0.772 178.158 177.300 0.143 0.000 1.148 223 P CA 1.168 64.328 63.100 0.100 0.000 0.779 223 P CB 0.256 31.995 31.700 0.065 0.000 0.780 224 N N -1.401 117.332 118.700 0.054 0.000 2.236 224 N HA 0.053 4.793 4.740 -0.000 0.000 0.196 224 N C -0.095 175.397 175.510 -0.030 0.000 1.114 224 N CA 0.135 53.209 53.050 0.039 0.000 0.859 224 N CB 0.425 38.926 38.487 0.023 0.000 0.982 224 N HN 0.033 nan 8.380 nan 0.000 0.493 225 V N 2.373 122.231 119.914 -0.094 0.000 2.530 225 V HA 0.087 4.207 4.120 -0.000 0.000 0.282 225 V C 0.495 176.489 176.094 -0.167 0.000 1.048 225 V CA -0.441 61.757 62.300 -0.170 0.000 0.997 225 V CB 1.003 32.612 31.823 -0.357 0.000 0.987 225 V HN -0.060 nan 8.190 nan 0.000 0.477 226 K N 5.493 125.832 120.400 -0.102 0.000 2.285 226 K HA 0.442 4.762 4.320 -0.000 0.000 0.286 226 K C -0.599 176.000 176.600 -0.003 0.000 1.072 226 K CA -0.291 55.957 56.287 -0.066 0.000 0.913 226 K CB 0.967 33.442 32.500 -0.042 0.000 1.067 226 K HN 0.390 nan 8.250 nan 0.000 0.479 227 I N 2.852 123.442 120.570 0.033 0.000 2.354 227 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 227 I C 0.107 176.382 176.117 0.263 0.000 0.989 227 I CA -0.442 60.950 61.300 0.153 0.000 1.188 227 I CB 1.353 39.411 38.000 0.097 0.000 1.342 227 I HN 0.327 nan 8.210 nan 0.000 0.457 228 T N 7.453 122.138 114.554 0.218 0.000 2.841 228 T HA 0.641 4.991 4.350 -0.000 0.000 0.285 228 T C -0.172 174.540 174.700 0.019 0.000 0.991 228 T CA -0.476 61.688 62.100 0.107 0.000 0.966 228 T CB 1.644 70.576 68.868 0.107 0.000 0.962 228 T HN 0.266 nan 8.240 nan 0.000 0.438 229 L N 3.348 124.564 121.223 -0.011 0.000 2.341 229 L HA 0.670 5.010 4.340 -0.000 0.000 0.278 229 L C 0.023 176.876 176.870 -0.028 0.000 1.005 229 L CA -0.846 54.006 54.840 0.020 0.000 0.818 229 L CB 1.664 43.803 42.059 0.135 0.000 1.259 229 L HN 0.369 nan 8.230 nan 0.000 0.418 230 K N 2.062 122.320 120.400 -0.236 0.000 2.477 230 K HA 0.924 5.244 4.320 -0.000 0.000 0.255 230 K C -1.352 174.689 176.600 -0.932 0.000 0.952 230 K CA -0.749 55.161 56.287 -0.629 0.000 0.826 230 K CB 3.037 35.260 32.500 -0.461 0.000 1.331 230 K HN 0.695 nan 8.250 nan 0.000 0.437 231 A N 0.618 122.575 122.820 -1.438 0.000 2.604 231 A HA 0.750 5.070 4.320 -0.000 0.000 0.295 231 A C -1.529 175.608 177.584 -0.746 0.000 1.067 231 A CA -0.592 50.893 52.037 -0.920 0.000 0.683 231 A CB 2.086 20.618 19.000 -0.781 0.000 1.281 231 A HN 0.447 nan 8.150 nan 0.000 0.407 232 S N -0.884 114.569 115.700 -0.411 0.000 2.537 232 S HA 0.558 5.028 4.470 -0.000 0.000 0.271 232 S C -1.189 173.290 174.600 -0.201 0.000 1.148 232 S CA -0.249 57.844 58.200 -0.180 0.000 0.868 232 S CB 0.783 64.007 63.200 0.039 0.000 1.115 232 S HN 0.738 nan 8.310 nan 0.000 0.461 233 Y N 2.524 122.818 120.300 -0.010 0.000 2.466 233 Y HA 0.471 5.021 4.550 -0.000 0.000 0.272 233 Y C 0.445 176.319 175.900 -0.043 0.000 1.169 233 Y CA 0.364 58.429 58.100 -0.057 0.000 1.285 233 Y CB 0.399 38.791 38.460 -0.114 0.000 1.078 233 Y HN 0.419 nan 8.280 nan 0.000 0.523 234 L N 0.917 122.243 121.223 0.171 0.000 2.556 234 L HA 0.378 4.718 4.340 -0.000 0.000 0.243 234 L C -0.622 176.394 176.870 0.242 0.000 1.331 234 L CA 0.173 55.154 54.840 0.235 0.000 0.927 234 L CB 0.300 42.457 42.059 0.163 0.000 1.219 234 L HN 0.064 nan 8.230 nan 0.000 0.490 235 M N 0.730 120.494 119.600 0.272 0.000 2.353 235 M HA 0.242 4.722 4.480 -0.000 0.000 0.218 235 M C 1.010 177.379 176.300 0.114 0.000 1.044 235 M CA -0.278 55.111 55.300 0.148 0.000 0.615 235 M CB 1.474 34.123 32.600 0.081 0.000 1.531 235 M HN 0.331 nan 8.290 nan 0.000 0.378 236 R N 1.179 121.665 120.500 -0.023 0.000 2.117 236 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 236 R C 0.430 176.638 176.300 -0.152 0.000 1.143 236 R CA 1.612 57.502 56.100 -0.350 0.000 0.968 236 R CB 0.347 30.208 30.300 -0.731 0.000 0.863 236 R HN 0.349 nan 8.270 nan 0.000 0.444 237 E N 0.005 120.158 120.200 -0.079 0.000 2.109 237 E HA 0.345 4.695 4.350 -0.000 0.000 0.278 237 E C -1.461 175.152 176.600 0.022 0.000 0.954 237 E CA -0.370 56.010 56.400 -0.035 0.000 0.779 237 E CB 1.513 31.192 29.700 -0.037 0.000 1.093 237 E HN 0.340 nan 8.360 nan 0.000 0.401 238 A N 4.695 127.547 122.820 0.053 0.000 2.440 238 A HA 0.189 4.509 4.320 -0.000 0.000 0.251 238 A C 0.076 177.762 177.584 0.170 0.000 1.089 238 A CA -0.214 51.886 52.037 0.105 0.000 0.779 238 A CB 0.157 19.239 19.000 0.137 0.000 1.022 238 A HN 0.748 nan 8.150 nan 0.000 0.492 239 E N 2.215 122.466 120.200 0.085 0.000 2.392 239 E HA 0.225 4.575 4.350 -0.000 0.000 0.259 239 E C -2.288 174.255 176.600 -0.094 0.000 1.108 239 E CA -1.567 54.854 56.400 0.035 0.000 0.916 239 E CB -0.031 29.643 29.700 -0.042 0.000 0.989 239 E HN 0.434 nan 8.360 nan 0.000 0.432 240 P HA -0.065 nan 4.420 nan 0.000 0.265 240 P C 0.230 177.236 177.300 -0.488 0.000 1.187 240 P CA 0.188 62.795 63.100 -0.822 0.000 0.766 240 P CB 0.571 31.829 31.700 -0.735 0.000 0.820 241 R N 3.597 123.834 120.500 -0.439 0.000 2.083 241 R HA -0.021 4.319 4.340 -0.000 0.000 0.237 241 R C -0.119 175.745 176.300 -0.726 0.000 1.137 241 R CA 1.766 57.582 56.100 -0.473 0.000 0.951 241 R CB -0.479 29.656 30.300 -0.274 0.000 0.851 241 R HN 0.449 nan 8.270 nan 0.000 0.434 242 F N -1.167 118.590 119.950 -0.322 0.000 2.569 242 F HA 0.649 5.176 4.527 -0.000 0.000 0.312 242 F C -0.764 174.818 175.800 -0.363 0.000 1.109 242 F CA -0.826 56.990 58.000 -0.307 0.000 0.919 242 F CB 2.434 41.353 39.000 -0.135 0.000 1.211 242 F HN 0.051 nan 8.300 nan 0.000 0.446 243 A N 5.063 127.798 122.820 -0.142 0.000 2.357 243 A HA 0.848 5.168 4.320 -0.000 0.000 0.295 243 A C -1.542 175.887 177.584 -0.258 0.000 1.121 243 A CA -0.485 51.404 52.037 -0.247 0.000 0.742 243 A CB 0.811 19.672 19.000 -0.233 0.000 1.181 243 A HN 0.755 nan 8.150 nan 0.000 0.454 244 L N 3.468 124.523 121.223 -0.281 0.000 2.346 244 L HA 0.581 4.921 4.340 -0.000 0.000 0.276 244 L C -0.741 175.923 176.870 -0.343 0.000 1.006 244 L CA -0.730 54.018 54.840 -0.152 0.000 0.817 244 L CB 1.979 44.075 42.059 0.063 0.000 1.272 244 L HN 0.677 nan 8.230 nan 0.000 0.421 245 H N 1.621 120.729 119.070 0.063 0.000 2.667 245 H HA 0.629 5.185 4.556 -0.000 0.000 0.353 245 H C -0.292 175.049 175.328 0.022 0.000 1.072 245 H CA -0.531 55.534 56.048 0.028 0.000 1.214 245 H CB 2.372 32.138 29.762 0.008 0.000 1.600 245 H HN 0.780 nan 8.280 nan 0.000 0.527 246 G N 0.079 108.956 108.800 0.129 0.000 2.816 246 G HA2 0.271 4.231 3.960 -0.000 0.000 0.288 246 G HA3 0.271 4.231 3.960 -0.000 0.000 0.288 246 G C 0.974 175.900 174.900 0.043 0.000 1.334 246 G CA -0.149 44.991 45.100 0.068 0.000 0.978 246 G HN 0.499 nan 8.290 nan 0.000 0.493 247 T N -1.241 113.325 114.554 0.021 0.000 2.759 247 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 247 T C 2.009 176.711 174.700 0.002 0.000 1.042 247 T CA 1.481 63.585 62.100 0.006 0.000 1.140 247 T CB -0.256 68.613 68.868 0.002 0.000 0.864 247 T HN 0.197 nan 8.240 nan 0.000 0.455 248 L N 0.084 121.311 121.223 0.006 0.000 2.513 248 L HA 0.516 4.856 4.340 -0.000 0.000 0.222 248 L C 1.410 178.284 176.870 0.008 0.000 1.096 248 L CA 0.091 54.934 54.840 0.005 0.000 0.857 248 L CB -0.003 42.059 42.059 0.005 0.000 1.026 248 L HN 0.634 nan 8.230 nan 0.000 0.469 249 G N -1.225 107.584 108.800 0.016 0.000 2.321 249 G HA2 0.371 4.331 3.960 -0.000 0.000 0.296 249 G HA3 0.371 4.331 3.960 -0.000 0.000 0.296 249 G C -1.621 173.317 174.900 0.063 0.000 1.287 249 G CA -0.392 44.722 45.100 0.024 0.000 0.846 249 G HN -0.166 nan 8.290 nan 0.000 0.508 250 S N -1.179 114.568 115.700 0.078 0.000 2.548 250 S HA 0.684 5.154 4.470 -0.000 0.000 0.286 250 S C -1.826 172.831 174.600 0.096 0.000 1.098 250 S CA -0.460 57.785 58.200 0.075 0.000 0.930 250 S CB 1.928 65.208 63.200 0.133 0.000 1.070 250 S HN 0.877 nan 8.310 nan 0.000 0.480 251 Y N 1.894 122.127 120.300 -0.112 0.000 2.350 251 Y HA 0.687 5.237 4.550 0.000 0.000 0.338 251 Y C -1.424 174.418 175.900 -0.096 0.000 0.961 251 Y CA -0.707 57.339 58.100 -0.091 0.000 1.100 251 Y CB 0.947 39.324 38.460 -0.137 0.000 1.179 251 Y HN 0.411 nan 8.280 nan 0.000 0.454 252 V N 7.119 126.678 119.914 -0.591 0.000 2.525 252 V HA 0.454 4.574 4.120 -0.000 0.000 0.299 252 V C -0.810 174.941 176.094 -0.571 0.000 1.034 252 V CA -1.042 60.966 62.300 -0.488 0.000 0.863 252 V CB 1.643 33.344 31.823 -0.203 0.000 0.999 252 V HN 0.730 nan 8.190 nan 0.000 0.423 253 K N 3.443 123.529 120.400 -0.522 0.000 2.371 253 K HA 0.695 5.015 4.320 -0.000 0.000 0.251 253 K C -1.811 174.617 176.600 -0.285 0.000 0.934 253 K CA -0.615 55.510 56.287 -0.270 0.000 0.798 253 K CB 2.110 34.553 32.500 -0.094 0.000 1.204 253 K HN 0.569 nan 8.250 nan 0.000 0.427 254 Y N 0.598 120.887 120.300 -0.018 0.000 2.587 254 Y HA 0.571 5.121 4.550 -0.000 0.000 0.337 254 Y C 0.764 176.679 175.900 0.025 0.000 1.065 254 Y CA 0.410 58.503 58.100 -0.011 0.000 1.126 254 Y CB 2.237 40.689 38.460 -0.015 0.000 1.279 254 Y HN 0.914 nan 8.280 nan 0.000 0.489 255 G N -0.167 108.750 108.800 0.194 0.000 2.728 255 G HA2 0.100 4.060 3.960 -0.000 0.000 0.294 255 G HA3 0.100 4.060 3.960 -0.000 0.000 0.294 255 G C -1.332 173.650 174.900 0.137 0.000 1.342 255 G CA -0.625 44.561 45.100 0.144 0.000 0.866 255 G HN 1.255 nan 8.290 nan 0.000 0.534 256 V N -2.924 117.074 119.914 0.140 0.000 3.113 256 V HA 0.817 4.937 4.120 -0.000 0.000 0.316 256 V C 0.521 176.703 176.094 0.148 0.000 1.125 256 V CA -0.294 62.113 62.300 0.178 0.000 1.026 256 V CB 1.876 33.809 31.823 0.183 0.000 1.080 256 V HN 1.144 nan 8.190 nan 0.000 0.444 257 D N 1.310 121.813 120.400 0.171 0.000 2.443 257 D HA 0.077 4.717 4.640 -0.000 0.000 0.239 257 D C 0.251 176.587 176.300 0.061 0.000 1.136 257 D CA -0.204 53.865 54.000 0.114 0.000 0.879 257 D CB 1.154 42.037 40.800 0.138 0.000 1.195 257 D HN 0.571 nan 8.370 nan 0.000 0.443 258 K N 2.694 123.082 120.400 -0.021 0.000 2.387 258 K HA 0.030 4.350 4.320 -0.000 0.000 0.198 258 K C 1.576 178.113 176.600 -0.106 0.000 1.022 258 K CA 0.169 56.427 56.287 -0.049 0.000 1.128 258 K CB 0.312 32.768 32.500 -0.074 0.000 0.853 258 K HN 0.532 nan 8.250 nan 0.000 0.523 259 Q N 0.839 120.551 119.800 -0.145 0.000 2.050 259 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 259 Q C 1.933 178.060 176.000 0.213 0.000 0.980 259 Q CA 1.422 57.153 55.803 -0.121 0.000 0.840 259 Q CB 0.026 28.629 28.738 -0.224 0.000 0.898 259 Q HN 0.377 nan 8.270 nan 0.000 0.424 260 E N 0.388 120.772 120.200 0.307 0.000 2.085 260 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 260 E C 1.893 178.582 176.600 0.149 0.000 0.994 260 E CA 1.062 57.655 56.400 0.321 0.000 0.801 260 E CB -0.064 29.859 29.700 0.373 0.000 0.743 260 E HN 0.357 nan 8.360 nan 0.000 0.453 261 A N 1.043 123.927 122.820 0.107 0.000 1.933 261 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 261 A C 2.361 179.986 177.584 0.067 0.000 1.175 261 A CA 1.761 53.837 52.037 0.065 0.000 0.628 261 A CB -0.677 18.348 19.000 0.043 0.000 0.814 261 A HN 0.412 nan 8.150 nan 0.000 0.444 262 A N -0.344 122.525 122.820 0.081 0.000 1.898 262 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 262 A C 2.147 179.863 177.584 0.221 0.000 1.181 262 A CA 1.464 53.583 52.037 0.136 0.000 0.620 262 A CB -0.549 18.497 19.000 0.077 0.000 0.819 262 A HN 0.461 nan 8.150 nan 0.000 0.442 263 L N -0.778 120.603 121.223 0.263 0.000 2.109 263 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 263 L C 2.439 179.319 176.870 0.017 0.000 1.086 263 L CA 0.678 55.615 54.840 0.161 0.000 0.760 263 L CB -0.421 41.745 42.059 0.178 0.000 0.910 263 L HN 0.342 nan 8.230 nan 0.000 0.437 264 L N -0.287 120.937 121.223 0.002 0.000 2.131 264 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 264 L C 2.539 179.404 176.870 -0.007 0.000 1.092 264 L CA 1.029 55.850 54.840 -0.031 0.000 0.759 264 L CB -0.546 41.503 42.059 -0.016 0.000 0.903 264 L HN 0.229 nan 8.230 nan 0.000 0.435 265 A N -0.555 122.279 122.820 0.022 0.000 2.235 265 A HA 0.260 4.580 4.320 -0.000 0.000 0.208 265 A C 1.712 179.307 177.584 0.018 0.000 1.172 265 A CA 0.716 52.767 52.037 0.023 0.000 0.786 265 A CB -0.555 18.467 19.000 0.036 0.000 0.804 265 A HN 0.525 nan 8.150 nan 0.000 0.479 266 G N -0.484 108.323 108.800 0.011 0.000 2.136 266 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 266 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 266 G C -0.187 174.713 174.900 -0.000 0.000 0.989 266 G CA 0.249 45.343 45.100 -0.010 0.000 0.682 266 G HN 0.652 nan 8.290 nan 0.000 0.522 267 E N -0.061 120.175 120.200 0.059 0.000 2.376 267 E HA 0.330 4.680 4.350 -0.000 0.000 0.266 267 E C 0.870 177.462 176.600 -0.012 0.000 1.009 267 E CA -0.191 56.266 56.400 0.095 0.000 0.902 267 E CB 0.800 30.657 29.700 0.260 0.000 0.972 267 E HN 0.455 nan 8.360 nan 0.000 0.439 268 I N 5.920 126.447 120.570 -0.071 0.000 2.452 268 I HA 0.070 4.240 4.170 -0.000 0.000 0.287 268 I C -1.617 174.291 176.117 -0.347 0.000 1.079 268 I CA -1.802 59.373 61.300 -0.209 0.000 1.387 268 I CB 0.454 38.371 38.000 -0.138 0.000 1.404 268 I HN 0.291 nan 8.210 nan 0.000 0.522 269 P HA 0.057 nan 4.420 nan 0.000 0.218 269 P C 0.026 177.008 177.300 -0.531 0.000 1.793 269 P CA 0.086 62.461 63.100 -1.208 0.000 0.941 269 P CB -0.339 30.201 31.700 -1.934 0.000 1.919 270 E N -0.487 119.579 120.200 -0.223 0.000 2.603 270 E HA 0.168 4.518 4.350 -0.000 0.000 0.211 270 E C 0.182 176.789 176.600 0.011 0.000 0.995 270 E CA -0.650 55.694 56.400 -0.092 0.000 0.990 270 E CB 0.387 30.034 29.700 -0.088 0.000 1.036 270 E HN 0.007 nan 8.360 nan 0.000 0.475 271 R N 1.044 121.595 120.500 0.085 0.000 2.732 271 R HA 0.306 4.646 4.340 -0.000 0.000 0.278 271 R C -1.972 174.432 176.300 0.174 0.000 0.976 271 R CA -2.399 53.775 56.100 0.123 0.000 0.963 271 R CB 0.948 31.327 30.300 0.131 0.000 1.150 271 R HN -0.088 nan 8.270 nan 0.000 0.478 272 P HA -0.131 nan 4.420 nan 0.000 0.219 272 P C 0.589 177.986 177.300 0.162 0.000 1.146 272 P CA 1.145 64.328 63.100 0.138 0.000 0.808 272 P CB 0.247 32.006 31.700 0.098 0.000 0.779 273 N N -1.957 116.841 118.700 0.163 0.000 2.383 273 N HA -0.107 4.633 4.740 -0.000 0.000 0.192 273 N C 0.185 175.798 175.510 0.172 0.000 1.141 273 N CA -0.212 52.923 53.050 0.142 0.000 0.851 273 N CB -0.884 37.664 38.487 0.102 0.000 0.976 273 N HN 0.266 nan 8.380 nan 0.000 0.465 274 W N 1.547 122.893 121.300 0.077 0.000 2.295 274 W HA 0.263 4.923 4.660 -0.000 0.000 0.335 274 W C 0.733 177.309 176.519 0.095 0.000 1.351 274 W CA 1.896 59.295 57.345 0.090 0.000 1.273 274 W CB 0.210 29.740 29.460 0.117 0.000 1.214 274 W HN 0.425 nan 8.180 nan 0.000 0.563 275 G N 3.259 111.628 108.800 -0.717 0.000 2.179 275 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 275 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 275 G C 0.223 175.023 174.900 -0.166 0.000 0.977 275 G CA 0.182 45.007 45.100 -0.458 0.000 0.641 275 G HN 0.615 nan 8.290 nan 0.000 0.533 276 E N 0.894 121.036 120.200 -0.096 0.000 2.392 276 E HA 0.363 4.713 4.350 -0.000 0.000 0.264 276 E C 0.288 176.898 176.600 0.018 0.000 1.024 276 E CA 0.250 56.663 56.400 0.021 0.000 0.903 276 E CB 0.482 30.213 29.700 0.052 0.000 0.963 276 E HN 0.568 nan 8.360 nan 0.000 0.432 277 E N 0.790 121.076 120.200 0.142 0.000 2.235 277 E HA 0.239 4.589 4.350 -0.000 0.000 0.265 277 E C -0.582 175.960 176.600 -0.097 0.000 0.940 277 E CA -0.640 55.810 56.400 0.083 0.000 0.819 277 E CB 1.793 31.616 29.700 0.204 0.000 1.206 277 E HN 0.482 nan 8.360 nan 0.000 0.409 278 S N 0.107 115.617 115.700 -0.317 0.000 2.669 278 S HA 0.062 4.532 4.470 -0.000 0.000 0.270 278 S C 1.113 174.998 174.600 -1.191 0.000 1.225 278 S CA -0.463 57.394 58.200 -0.572 0.000 0.991 278 S CB 1.582 64.584 63.200 -0.331 0.000 0.987 278 S HN 0.758 nan 8.310 nan 0.000 0.552 279 E N 0.280 119.724 120.200 -1.261 0.000 2.114 279 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 279 E C 1.965 178.248 176.600 -0.528 0.000 1.008 279 E CA 1.594 57.271 56.400 -1.205 0.000 0.810 279 E CB -0.211 29.135 29.700 -0.589 0.000 0.739 279 E HN 0.800 nan 8.360 nan 0.000 0.456 280 Q N -0.318 119.271 119.800 -0.352 0.000 2.167 280 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 280 Q C 1.739 177.683 176.000 -0.093 0.000 0.970 280 Q CA 1.323 57.029 55.803 -0.162 0.000 0.855 280 Q CB 0.145 28.806 28.738 -0.130 0.000 0.911 280 Q HN 0.390 nan 8.270 nan 0.000 0.438 281 E N -0.808 119.303 120.200 -0.149 0.000 2.158 281 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 281 E C -0.184 176.514 176.600 0.164 0.000 0.982 281 E CA -0.077 56.319 56.400 -0.007 0.000 0.823 281 E CB 0.096 29.780 29.700 -0.027 0.000 0.766 281 E HN 0.213 nan 8.360 nan 0.000 0.468 282 W N 1.860 123.213 121.300 0.089 0.000 2.231 282 W HA 0.143 4.803 4.660 0.000 0.000 0.341 282 W C 1.081 177.685 176.519 0.142 0.000 1.298 282 W CA -0.415 57.009 57.345 0.131 0.000 1.266 282 W CB -0.398 29.131 29.460 0.116 0.000 1.172 282 W HN -0.058 nan 8.180 nan 0.000 0.568 283 G N 2.056 111.110 108.800 0.423 0.000 2.539 283 G HA2 0.383 4.343 3.960 -0.000 0.000 0.258 283 G HA3 0.383 4.343 3.960 -0.000 0.000 0.258 283 G C -1.296 173.727 174.900 0.204 0.000 1.202 283 G CA -0.925 44.243 45.100 0.115 0.000 0.851 283 G HN 0.448 nan 8.290 nan 0.000 0.556 284 L N 0.815 122.056 121.223 0.030 0.000 2.276 284 L HA 0.581 4.921 4.340 -0.000 0.000 0.286 284 L C -0.478 176.492 176.870 0.166 0.000 1.061 284 L CA -0.742 54.175 54.840 0.129 0.000 0.807 284 L CB 1.385 43.505 42.059 0.103 0.000 1.177 284 L HN 0.363 nan 8.230 nan 0.000 0.429 285 L N 5.726 127.100 121.223 0.252 0.000 2.272 285 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 285 L C -1.092 175.887 176.870 0.182 0.000 1.032 285 L CA 0.080 55.053 54.840 0.223 0.000 0.810 285 L CB 0.854 42.990 42.059 0.127 0.000 1.205 285 L HN 0.751 nan 8.230 nan 0.000 0.422 286 H N 3.676 122.790 119.070 0.074 0.000 2.866 286 H HA 0.529 5.085 4.556 -0.000 0.000 0.287 286 H C -0.966 174.389 175.328 0.045 0.000 1.106 286 H CA -0.184 55.900 56.048 0.059 0.000 1.396 286 H CB 0.890 30.690 29.762 0.063 0.000 1.469 286 H HN 0.754 nan 8.280 nan 0.000 0.500 287 T N 2.481 117.186 114.554 0.251 0.000 2.645 287 T HA 0.211 4.561 4.350 -0.000 0.000 0.300 287 T C -1.616 173.147 174.700 0.105 0.000 1.210 287 T CA -0.841 61.334 62.100 0.126 0.000 1.034 287 T CB 1.627 70.526 68.868 0.051 0.000 1.537 287 T HN 0.765 nan 8.240 nan 0.000 0.492 288 E N 1.185 121.418 120.200 0.056 0.000 2.222 288 E HA 0.654 5.004 4.350 -0.000 0.000 0.267 288 E C -1.228 175.385 176.600 0.021 0.000 0.884 288 E CA -0.920 55.505 56.400 0.042 0.000 0.764 288 E CB 1.220 30.942 29.700 0.037 0.000 1.169 288 E HN 0.526 nan 8.360 nan 0.000 0.413 289 I N 1.359 121.941 120.570 0.020 0.000 2.498 289 I HA 0.509 4.679 4.170 -0.000 0.000 0.290 289 I C 0.379 176.503 176.117 0.011 0.000 1.032 289 I CA -0.825 60.481 61.300 0.011 0.000 1.073 289 I CB 1.533 39.539 38.000 0.010 0.000 1.251 289 I HN 0.703 nan 8.210 nan 0.000 0.426 290 N N 3.959 122.663 118.700 0.007 0.000 1.922 290 N HA -0.240 4.500 4.740 -0.000 0.000 0.219 290 N C 1.048 176.563 175.510 0.008 0.000 0.931 290 N CA 2.510 55.563 53.050 0.006 0.000 3.603 290 N CB -1.139 37.352 38.487 0.007 0.000 0.737 290 N HN 1.262 nan 8.380 nan 0.000 0.353 291 G N -0.302 108.505 108.800 0.012 0.000 4.611 291 G HA2 0.049 4.009 3.960 -0.000 0.000 0.220 291 G HA3 0.049 4.009 3.960 -0.000 0.000 0.220 291 G C -0.551 174.360 174.900 0.018 0.000 0.717 291 G CA -0.095 45.012 45.100 0.013 0.000 0.953 291 G HN 0.286 nan 8.290 nan 0.000 0.728 292 K N 1.177 121.589 120.400 0.021 0.000 2.182 292 K HA 0.464 4.784 4.320 -0.000 0.000 0.262 292 K C -0.635 175.987 176.600 0.036 0.000 0.957 292 K CA -0.700 55.602 56.287 0.026 0.000 0.842 292 K CB 2.466 34.979 32.500 0.021 0.000 1.099 292 K HN 0.185 nan 8.250 nan 0.000 0.438 293 E N 4.235 124.462 120.200 0.046 0.000 2.257 293 E HA 0.131 4.481 4.350 -0.000 0.000 0.278 293 E C -0.857 175.777 176.600 0.056 0.000 1.049 293 E CA -0.561 55.882 56.400 0.071 0.000 0.876 293 E CB 0.346 30.101 29.700 0.093 0.000 1.035 293 E HN 0.461 nan 8.360 nan 0.000 0.419 294 I N 2.038 122.646 120.570 0.063 0.000 2.530 294 I HA 0.443 4.613 4.170 -0.000 0.000 0.297 294 I C -0.945 175.168 176.117 -0.007 0.000 1.011 294 I CA -0.934 60.383 61.300 0.028 0.000 1.107 294 I CB 1.836 39.859 38.000 0.038 0.000 1.285 294 I HN 0.432 nan 8.210 nan 0.000 0.436 295 C N 7.023 126.270 119.300 -0.087 0.000 2.801 295 C HA 0.801 5.261 4.460 -0.000 0.000 0.296 295 C C -0.333 174.621 174.990 -0.059 0.000 1.054 295 C CA -0.189 58.715 59.018 -0.189 0.000 1.442 295 C CB -0.642 26.769 27.740 -0.548 0.000 1.860 295 C HN 1.064 nan 8.230 nan 0.000 0.459 296 R N 3.332 123.850 120.500 0.030 0.000 2.734 296 R HA 0.617 4.957 4.340 -0.000 0.000 0.271 296 R C -1.234 175.161 176.300 0.159 0.000 1.021 296 R CA -0.886 55.264 56.100 0.084 0.000 0.893 296 R CB 0.663 31.011 30.300 0.080 0.000 1.244 296 R HN 0.217 nan 8.270 nan 0.000 0.464 297 K N 1.376 121.900 120.400 0.207 0.000 2.485 297 K HA -0.019 4.301 4.320 -0.000 0.000 0.277 297 K C -0.984 175.757 176.600 0.234 0.000 0.990 297 K CA 0.302 56.776 56.287 0.311 0.000 0.994 297 K CB 0.144 32.938 32.500 0.491 0.000 0.906 297 K HN 0.611 nan 8.250 nan 0.000 0.488 298 Y N 4.230 124.572 120.300 0.071 0.000 2.388 298 Y HA 0.231 4.781 4.550 -0.000 0.000 0.328 298 Y C -1.869 173.776 175.900 -0.425 0.000 0.963 298 Y CA -2.347 55.671 58.100 -0.138 0.000 1.240 298 Y CB 1.495 39.948 38.460 -0.013 0.000 1.118 298 Y HN 0.449 nan 8.280 nan 0.000 0.484 299 P HA -0.048 nan 4.420 nan 0.000 0.215 299 P C 0.813 177.633 177.300 -0.799 0.000 1.157 299 P CA 2.356 64.421 63.100 -1.725 0.000 0.868 299 P CB 0.113 30.901 31.700 -1.521 0.000 0.788 300 G N -0.699 107.619 108.800 -0.803 0.000 2.547 300 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.271 300 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.271 300 G C -0.517 174.256 174.900 -0.211 0.000 1.209 300 G CA -0.231 44.644 45.100 -0.376 0.000 0.959 300 G HN 0.164 nan 8.290 nan 0.000 0.563 301 I N 1.846 122.372 120.570 -0.074 0.000 2.441 301 I HA 0.642 4.812 4.170 -0.000 0.000 0.295 301 I C 1.158 177.299 176.117 0.040 0.000 0.994 301 I CA -0.360 60.930 61.300 -0.017 0.000 1.144 301 I CB 0.717 38.715 38.000 -0.004 0.000 1.314 301 I HN 1.133 nan 8.210 nan 0.000 0.445 302 A N 4.349 127.206 122.820 0.060 0.000 2.445 302 A HA 0.538 4.858 4.320 -0.000 0.000 0.242 302 A C 0.791 178.437 177.584 0.104 0.000 1.075 302 A CA 0.055 52.139 52.037 0.079 0.000 0.777 302 A CB -0.032 19.020 19.000 0.087 0.000 1.013 302 A HN 0.924 nan 8.150 nan 0.000 0.493 303 G N 0.022 108.854 108.800 0.053 0.000 2.544 303 G HA2 0.382 4.342 3.960 -0.000 0.000 0.242 303 G HA3 0.382 4.342 3.960 -0.000 0.000 0.242 303 G C -0.005 174.985 174.900 0.151 0.000 1.247 303 G CA -0.045 45.090 45.100 0.059 0.000 0.840 303 G HN 0.853 nan 8.290 nan 0.000 0.578 304 N N 0.126 118.976 118.700 0.250 0.000 2.700 304 N HA 0.082 4.822 4.740 -0.000 0.000 0.242 304 N C 0.318 175.940 175.510 0.188 0.000 1.541 304 N CA -0.608 52.625 53.050 0.306 0.000 0.764 304 N CB -0.026 38.653 38.487 0.320 0.000 1.319 304 N HN 0.588 nan 8.380 nan 0.000 0.518 305 Y N -0.302 120.035 120.300 0.062 0.000 2.315 305 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 305 Y C 2.229 177.609 175.900 -0.866 0.000 1.154 305 Y CA 0.683 58.578 58.100 -0.342 0.000 1.229 305 Y CB 0.328 38.657 38.460 -0.219 0.000 0.980 305 Y HN 0.503 nan 8.280 nan 0.000 0.540 306 G N 0.120 108.489 108.800 -0.718 0.000 2.462 306 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 306 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 306 G C 1.855 176.630 174.900 -0.208 0.000 1.121 306 G CA 0.832 45.729 45.100 -0.338 0.000 0.758 306 G HN 0.499 nan 8.290 nan 0.000 0.559 307 G N 0.475 109.028 108.800 -0.412 0.000 2.450 307 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 307 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 307 G C 1.521 175.916 174.900 -0.842 0.000 1.130 307 G CA 0.883 45.648 45.100 -0.557 0.000 0.760 307 G HN 0.405 nan 8.290 nan 0.000 0.557 308 F N 0.474 119.568 119.950 -1.426 0.000 2.095 308 F HA -0.097 4.430 4.527 0.000 0.000 0.298 308 F C 2.372 177.883 175.800 -0.482 0.000 1.104 308 F CA 1.420 58.760 58.000 -1.101 0.000 1.232 308 F CB -0.158 38.327 39.000 -0.858 0.000 0.987 308 F HN 0.182 nan 8.300 nan 0.000 0.475 309 Y N -0.166 120.014 120.300 -0.199 0.000 2.337 309 Y HA -0.125 4.425 4.550 -0.000 0.000 0.293 309 Y C 2.561 178.540 175.900 0.132 0.000 1.123 309 Y CA 1.341 59.351 58.100 -0.150 0.000 1.201 309 Y CB -0.894 37.391 38.460 -0.292 0.000 1.011 309 Y HN 0.148 nan 8.280 nan 0.000 0.545 310 Q N 0.990 120.927 119.800 0.228 0.000 2.096 310 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 310 Q C 2.020 178.157 176.000 0.228 0.000 0.982 310 Q CA 1.975 57.959 55.803 0.301 0.000 0.850 310 Q CB -0.585 28.280 28.738 0.211 0.000 0.901 310 Q HN 0.490 nan 8.270 nan 0.000 0.422 311 N N -0.439 118.297 118.700 0.061 0.000 2.166 311 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 311 N C 1.818 177.334 175.510 0.010 0.000 1.019 311 N CA 1.386 54.458 53.050 0.036 0.000 0.856 311 N CB -0.099 38.412 38.487 0.040 0.000 0.993 311 N HN 0.370 nan 8.380 nan 0.000 0.426 312 I N 0.445 120.985 120.570 -0.049 0.000 2.163 312 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 312 I C 2.408 178.646 176.117 0.202 0.000 1.085 312 I CA 1.245 62.579 61.300 0.057 0.000 1.347 312 I CB -0.568 37.473 38.000 0.068 0.000 1.044 312 I HN 0.231 nan 8.210 nan 0.000 0.408 313 Y N 2.085 122.489 120.300 0.173 0.000 2.114 313 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 313 Y C 2.399 178.248 175.900 -0.085 0.000 1.143 313 Y CA 1.750 59.816 58.100 -0.058 0.000 1.135 313 Y CB -0.492 37.903 38.460 -0.108 0.000 0.980 313 Y HN 0.174 nan 8.280 nan 0.000 0.499 314 E N -1.312 118.713 120.200 -0.291 0.000 2.153 314 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 314 E C 1.936 178.396 176.600 -0.233 0.000 0.988 314 E CA 1.349 57.527 56.400 -0.370 0.000 0.811 314 E CB -0.327 29.309 29.700 -0.106 0.000 0.746 314 E HN 0.683 nan 8.360 nan 0.000 0.466 315 H N 0.578 119.536 119.070 -0.187 0.000 2.333 315 H HA 0.027 4.583 4.556 -0.000 0.000 0.302 315 H C 1.916 177.155 175.328 -0.149 0.000 1.075 315 H CA 1.228 57.192 56.048 -0.140 0.000 1.348 315 H CB -0.055 29.639 29.762 -0.113 0.000 1.393 315 H HN 0.023 nan 8.280 nan 0.000 0.509 316 L N -0.999 120.082 121.223 -0.236 0.000 2.156 316 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 316 L C 1.901 178.602 176.870 -0.281 0.000 1.095 316 L CA 1.006 55.694 54.840 -0.254 0.000 0.770 316 L CB -0.005 42.008 42.059 -0.078 0.000 0.914 316 L HN 0.477 nan 8.230 nan 0.000 0.439 317 C N -1.510 117.565 119.300 -0.375 0.000 2.800 317 C HA 0.216 4.676 4.460 -0.000 0.000 0.379 317 C C 1.797 176.572 174.990 -0.358 0.000 1.304 317 C CA -0.347 58.450 59.018 -0.368 0.000 1.960 317 C CB 0.208 27.680 27.740 -0.447 0.000 2.599 317 C HN 0.337 nan 8.230 nan 0.000 0.578 318 L N 0.737 121.709 121.223 -0.418 0.000 3.014 318 L HA 0.324 4.664 4.340 -0.000 0.000 0.263 318 L C 1.531 178.281 176.870 -0.200 0.000 1.207 318 L CA 0.638 55.298 54.840 -0.301 0.000 1.017 318 L CB -0.267 41.580 42.059 -0.353 0.000 1.360 318 L HN 0.451 nan 8.230 nan 0.000 0.560 319 G N -0.067 108.609 108.800 -0.206 0.000 2.168 319 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 319 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 319 G C 0.357 175.209 174.900 -0.080 0.000 0.997 319 G CA 0.115 45.126 45.100 -0.147 0.000 0.708 319 G HN 0.354 nan 8.290 nan 0.000 0.520 320 Q N 0.155 119.916 119.800 -0.064 0.000 2.306 320 Q HA 0.399 4.739 4.340 -0.000 0.000 0.241 320 Q C -2.190 173.896 176.000 0.142 0.000 0.948 320 Q CA -1.743 54.072 55.803 0.019 0.000 0.886 320 Q CB 0.792 29.530 28.738 -0.000 0.000 1.227 320 Q HN 0.233 nan 8.270 nan 0.000 0.457 321 P HA 0.035 nan 4.420 nan 0.000 0.271 321 P C -0.463 176.861 177.300 0.040 0.000 1.216 321 P CA -0.498 62.689 63.100 0.145 0.000 0.776 321 P CB 0.347 32.102 31.700 0.093 0.000 0.881 322 L N 3.115 124.210 121.223 -0.215 0.000 2.410 322 L HA 0.069 4.409 4.340 -0.000 0.000 0.273 322 L C 1.149 177.850 176.870 -0.281 0.000 1.144 322 L CA 0.696 55.203 54.840 -0.556 0.000 0.863 322 L CB -0.172 41.099 42.059 -1.314 0.000 1.140 322 L HN 0.395 nan 8.230 nan 0.000 0.463 323 E N 1.430 121.546 120.200 -0.140 0.000 2.299 323 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 323 E C 0.227 176.820 176.600 -0.011 0.000 0.998 323 E CA 1.080 57.471 56.400 -0.014 0.000 0.851 323 E CB 0.197 29.948 29.700 0.084 0.000 0.795 323 E HN 0.834 nan 8.360 nan 0.000 0.492 324 T N -1.573 112.936 114.554 -0.075 0.000 3.316 324 T HA 0.207 4.557 4.350 -0.000 0.000 0.253 324 T C -0.293 174.356 174.700 -0.085 0.000 0.995 324 T CA -0.574 61.530 62.100 0.006 0.000 1.031 324 T CB -0.399 68.593 68.868 0.206 0.000 1.125 324 T HN -0.031 nan 8.240 nan 0.000 0.539 325 H N 0.976 119.998 119.070 -0.080 0.000 3.038 325 H HA 0.377 4.933 4.556 -0.000 0.000 0.338 325 H C 1.786 177.032 175.328 -0.136 0.000 1.041 325 H CA 0.576 56.562 56.048 -0.103 0.000 1.394 325 H CB 0.780 30.490 29.762 -0.086 0.000 1.357 325 H HN 0.484 nan 8.280 nan 0.000 0.600 326 A N 3.055 125.834 122.820 -0.067 0.000 2.032 326 A HA -0.294 4.026 4.320 -0.000 0.000 0.221 326 A C 2.183 179.648 177.584 -0.199 0.000 1.165 326 A CA 1.791 53.624 52.037 -0.339 0.000 0.645 326 A CB -0.419 18.272 19.000 -0.514 0.000 0.807 326 A HN 0.788 nan 8.150 nan 0.000 0.453 327 Q N 0.292 120.070 119.800 -0.037 0.000 2.181 327 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 327 Q C 1.214 177.209 176.000 -0.008 0.000 0.980 327 Q CA 1.990 57.791 55.803 -0.004 0.000 0.862 327 Q CB -0.352 28.378 28.738 -0.014 0.000 0.905 327 Q HN 0.652 nan 8.270 nan 0.000 0.429 328 D N -0.363 120.029 120.400 -0.014 0.000 2.123 328 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 328 D C 1.565 177.849 176.300 -0.026 0.000 0.992 328 D CA 0.998 54.987 54.000 -0.019 0.000 0.833 328 D CB -0.208 40.582 40.800 -0.017 0.000 0.954 328 D HN 0.305 nan 8.370 nan 0.000 0.455 329 I N 0.336 120.880 120.570 -0.043 0.000 2.546 329 I HA -0.110 4.060 4.170 -0.000 0.000 0.255 329 I C 1.988 178.137 176.117 0.054 0.000 1.163 329 I CA 0.696 61.992 61.300 -0.008 0.000 1.457 329 I CB 0.010 38.001 38.000 -0.015 0.000 1.092 329 I HN -0.022 nan 8.210 nan 0.000 0.434 330 L N -0.121 121.142 121.223 0.067 0.000 2.156 330 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 330 L C 2.008 178.908 176.870 0.050 0.000 1.095 330 L CA 0.687 55.585 54.840 0.096 0.000 0.770 330 L CB -0.765 41.365 42.059 0.118 0.000 0.914 330 L HN 0.268 nan 8.230 nan 0.000 0.439 331 N N -0.154 118.560 118.700 0.025 0.000 2.216 331 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 331 N C 1.924 177.432 175.510 -0.004 0.000 1.017 331 N CA 0.966 54.021 53.050 0.009 0.000 0.861 331 N CB -0.377 38.110 38.487 0.000 0.000 0.986 331 N HN 0.072 nan 8.380 nan 0.000 0.428 332 V N 1.762 121.670 119.914 -0.011 0.000 2.295 332 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 332 V C 2.249 178.319 176.094 -0.039 0.000 1.049 332 V CA 1.237 63.517 62.300 -0.035 0.000 1.024 332 V CB -0.396 31.401 31.823 -0.044 0.000 0.648 332 V HN 0.210 nan 8.190 nan 0.000 0.447 333 I N -0.564 120.008 120.570 0.004 0.000 2.361 333 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 333 I C 2.711 178.825 176.117 -0.004 0.000 1.133 333 I CA 1.488 62.799 61.300 0.019 0.000 1.413 333 I CB -0.351 37.710 38.000 0.102 0.000 1.073 333 I HN 0.202 nan 8.210 nan 0.000 0.424 334 R N 0.891 121.393 120.500 0.004 0.000 2.096 334 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 334 R C 2.205 178.493 176.300 -0.019 0.000 1.127 334 R CA 1.354 57.455 56.100 0.001 0.000 0.968 334 R CB 0.052 30.358 30.300 0.009 0.000 0.861 334 R HN 0.247 nan 8.270 nan 0.000 0.440 335 I N 0.734 121.281 120.570 -0.039 0.000 2.286 335 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 335 I C 2.323 178.373 176.117 -0.113 0.000 1.104 335 I CA 1.120 62.382 61.300 -0.063 0.000 1.397 335 I CB -0.868 37.094 38.000 -0.064 0.000 1.072 335 I HN 0.222 nan 8.210 nan 0.000 0.417 336 I N 0.986 121.465 120.570 -0.152 0.000 2.163 336 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 336 I C 2.506 178.574 176.117 -0.083 0.000 1.085 336 I CA 1.554 62.711 61.300 -0.237 0.000 1.347 336 I CB -0.363 37.386 38.000 -0.418 0.000 1.044 336 I HN 0.270 nan 8.210 nan 0.000 0.408 337 E N 0.824 121.001 120.200 -0.037 0.000 2.077 337 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 337 E C 2.341 178.970 176.600 0.048 0.000 0.989 337 E CA 1.223 57.646 56.400 0.038 0.000 0.800 337 E CB -0.182 29.532 29.700 0.023 0.000 0.746 337 E HN 0.509 nan 8.360 nan 0.000 0.452 338 A N 1.446 124.268 122.820 0.004 0.000 1.940 338 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 338 A C 2.360 179.926 177.584 -0.029 0.000 1.176 338 A CA 1.719 53.754 52.037 -0.003 0.000 0.631 338 A CB -0.589 18.405 19.000 -0.009 0.000 0.814 338 A HN 0.302 nan 8.150 nan 0.000 0.446 339 A N -1.383 121.384 122.820 -0.089 0.000 1.873 339 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 339 A C 2.080 179.563 177.584 -0.167 0.000 1.186 339 A CA 1.516 53.438 52.037 -0.192 0.000 0.616 339 A CB -0.842 17.956 19.000 -0.337 0.000 0.823 339 A HN 0.555 nan 8.150 nan 0.000 0.442 340 Y N -0.126 120.108 120.300 -0.111 0.000 2.165 340 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 340 Y C 2.752 178.661 175.900 0.015 0.000 1.155 340 Y CA 2.000 60.086 58.100 -0.025 0.000 1.164 340 Y CB -0.387 38.053 38.460 -0.032 0.000 0.978 340 Y HN 0.496 nan 8.280 nan 0.000 0.513 341 Q N -0.624 119.254 119.800 0.130 0.000 2.020 341 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 341 Q C 2.622 178.641 176.000 0.032 0.000 0.982 341 Q CA 1.964 57.808 55.803 0.068 0.000 0.838 341 Q CB -0.352 28.413 28.738 0.045 0.000 0.899 341 Q HN 0.380 nan 8.270 nan 0.000 0.423 342 S N -0.637 115.065 115.700 0.004 0.000 2.370 342 S HA -0.268 4.202 4.470 -0.000 0.000 0.226 342 S C 1.866 176.441 174.600 -0.042 0.000 1.033 342 S CA 1.832 60.017 58.200 -0.026 0.000 1.011 342 S CB -0.473 62.675 63.200 -0.086 0.000 0.852 342 S HN 0.704 nan 8.310 nan 0.000 0.457 343 H N 0.696 119.681 119.070 -0.142 0.000 2.357 343 H HA 0.158 4.714 4.556 -0.000 0.000 0.301 343 H C 2.349 177.662 175.328 -0.024 0.000 1.082 343 H CA 1.947 57.925 56.048 -0.117 0.000 1.342 343 H CB -0.289 29.386 29.762 -0.144 0.000 1.389 343 H HN 0.290 nan 8.280 nan 0.000 0.511 344 R N -0.092 120.311 120.500 -0.162 0.000 2.115 344 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 344 R C 0.861 177.086 176.300 -0.124 0.000 1.100 344 R CA 1.666 57.660 56.100 -0.176 0.000 0.980 344 R CB 0.232 30.532 30.300 -0.000 0.000 0.875 344 R HN 0.498 nan 8.270 nan 0.000 0.445 345 E N -0.635 119.524 120.200 -0.067 0.000 2.538 345 E HA 0.069 4.419 4.350 -0.000 0.000 0.207 345 E C -0.583 176.009 176.600 -0.012 0.000 1.002 345 E CA -0.192 56.190 56.400 -0.030 0.000 0.952 345 E CB 0.442 30.140 29.700 -0.003 0.000 1.031 345 E HN 0.238 nan 8.360 nan 0.000 0.476 346 N N 1.865 120.552 118.700 -0.020 0.000 2.725 346 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 346 N C -1.003 174.555 175.510 0.080 0.000 1.031 346 N CA 0.854 53.926 53.050 0.037 0.000 0.720 346 N CB -0.539 37.965 38.487 0.028 0.000 0.930 346 N HN 0.330 nan 8.380 nan 0.000 0.543 347 K N -0.405 120.047 120.400 0.088 0.000 2.509 347 K HA 0.546 4.866 4.320 -0.000 0.000 0.266 347 K C -0.636 176.052 176.600 0.145 0.000 0.987 347 K CA -0.926 55.424 56.287 0.105 0.000 0.868 347 K CB 1.247 33.785 32.500 0.063 0.000 1.421 347 K HN 0.048 nan 8.250 nan 0.000 0.444 348 I N 2.210 122.871 120.570 0.151 0.000 2.395 348 I HA 0.141 4.311 4.170 -0.000 0.000 0.289 348 I C -0.544 175.633 176.117 0.100 0.000 1.023 348 I CA -1.049 60.349 61.300 0.164 0.000 1.350 348 I CB 1.694 39.782 38.000 0.147 0.000 1.409 348 I HN 0.300 nan 8.210 nan 0.000 0.507 349 V N 6.611 126.576 119.914 0.085 0.000 2.370 349 V HA 0.213 4.333 4.120 -0.000 0.000 0.279 349 V C -0.061 176.067 176.094 0.056 0.000 1.029 349 V CA -0.654 61.680 62.300 0.057 0.000 0.870 349 V CB 1.068 32.914 31.823 0.038 0.000 0.984 349 V HN 0.700 nan 8.190 nan 0.000 0.451 350 N N 4.096 122.825 118.700 0.049 0.000 2.479 350 N HA 0.577 5.317 4.740 -0.000 0.000 0.285 350 N C -0.612 174.920 175.510 0.037 0.000 1.075 350 N CA -0.634 52.444 53.050 0.047 0.000 0.967 350 N CB 1.416 39.929 38.487 0.043 0.000 1.137 350 N HN 0.420 nan 8.380 nan 0.000 0.472 351 L N 0.000 121.245 121.223 0.037 0.000 2.949 351 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 351 L CA 0.000 54.857 54.840 0.029 0.000 0.813 351 L CB 0.000 42.077 42.059 0.029 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502