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 2cb2_1_C DATA FIRST_RESID 2 DATA SEQUENCE PKPYVAINMA ELKNEPKTFE MFASVGPKVX MVTARHPGFV GFQNHIQIGI DATA SEQUENCE LPFGNRYGGA KMDMTKESST VRVLQYTFWK DWKDHEEMHR QNWSYLFRLC DATA SEQUENCE YSCASQMIWG PWEPIYEIIY ANMPINTEMT DFTAVVGKKF AEGKPLDIPV DATA SEQUENCE ISQPYGKRVV AFAEHSVIPG KEKQFEDAIV RTLEMLKKAP GFLGAMVLKE DATA SEQUENCE IGVSGIGSMQ FGAKGFHQVL ENPGSLEPDP NNVMYSVPEA KNTPQQYIVH DATA SEQUENCE VEWANTDALM FGMGRVLLYP ELRQVHDEVL DTLVYGPYIR ILNPMMEGTF DATA SEQUENCE WREYLNE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.207 177.300 -0.155 0.000 1.155 2 P CA 0.000 62.919 63.100 -0.301 0.000 0.800 2 P CB 0.000 31.556 31.700 -0.239 0.000 0.726 3 K N 1.608 122.006 120.400 -0.003 0.000 2.349 3 K HA 0.400 4.720 4.320 -0.000 0.000 0.289 3 K C -1.969 174.750 176.600 0.199 0.000 1.064 3 K CA -1.140 55.196 56.287 0.082 0.000 0.947 3 K CB 0.326 32.836 32.500 0.016 0.000 1.007 3 K HN 0.298 nan 8.250 nan 0.000 0.478 4 P HA 0.047 nan 4.420 nan 0.000 0.276 4 P C -0.835 176.604 177.300 0.232 0.000 1.261 4 P CA -0.294 63.058 63.100 0.421 0.000 0.800 4 P CB 0.513 32.491 31.700 0.464 0.000 1.066 5 Y N -1.080 119.449 120.300 0.381 0.000 2.300 5 Y HA 0.348 4.898 4.550 -0.000 0.000 0.328 5 Y C 0.660 176.753 175.900 0.321 0.000 1.270 5 Y CA -0.201 58.109 58.100 0.350 0.000 1.352 5 Y CB 0.919 39.616 38.460 0.395 0.000 1.286 5 Y HN -0.025 nan 8.280 nan 0.000 0.536 6 V N 1.610 121.730 119.914 0.343 0.000 2.531 6 V HA 0.708 4.828 4.120 -0.000 0.000 0.301 6 V C -0.448 175.708 176.094 0.104 0.000 1.034 6 V CA -1.152 61.183 62.300 0.059 0.000 0.865 6 V CB 1.257 32.979 31.823 -0.168 0.000 0.995 6 V HN 0.847 nan 8.190 nan 0.000 0.424 7 A N 5.854 128.716 122.820 0.071 0.000 2.305 7 A HA 0.898 5.218 4.320 -0.000 0.000 0.322 7 A C -0.592 176.976 177.584 -0.027 0.000 1.187 7 A CA -0.487 51.527 52.037 -0.040 0.000 0.825 7 A CB 0.544 19.418 19.000 -0.211 0.000 1.164 7 A HN 0.807 nan 8.150 nan 0.000 0.498 8 I N 3.237 123.812 120.570 0.008 0.000 2.420 8 I HA 0.209 4.379 4.170 -0.000 0.000 0.282 8 I C -0.029 176.149 176.117 0.101 0.000 1.019 8 I CA -0.398 60.920 61.300 0.030 0.000 1.130 8 I CB 1.338 39.318 38.000 -0.033 0.000 1.262 8 I HN 0.704 nan 8.210 nan 0.000 0.454 9 N N 8.354 127.139 118.700 0.141 0.000 2.422 9 N HA 0.427 5.167 4.740 -0.000 0.000 0.264 9 N C -1.143 174.460 175.510 0.155 0.000 1.063 9 N CA -0.231 52.897 53.050 0.129 0.000 0.959 9 N CB 0.909 39.488 38.487 0.153 0.000 1.087 9 N HN 0.534 nan 8.380 nan 0.000 0.483 10 M N 2.641 122.340 119.600 0.164 0.000 2.383 10 M HA 0.612 5.092 4.480 -0.000 0.000 0.325 10 M C -0.561 175.823 176.300 0.139 0.000 1.092 10 M CA -0.649 54.800 55.300 0.248 0.000 0.961 10 M CB 2.153 35.026 32.600 0.455 0.000 1.672 10 M HN 0.530 nan 8.290 nan 0.000 0.438 11 A N 2.059 125.021 122.820 0.237 0.000 2.610 11 A HA 0.722 5.042 4.320 -0.000 0.000 0.291 11 A C -1.822 175.987 177.584 0.375 0.000 1.086 11 A CA -0.697 51.461 52.037 0.203 0.000 0.677 11 A CB 1.900 20.948 19.000 0.080 0.000 1.278 11 A HN 0.806 nan 8.150 nan 0.000 0.414 12 E N 0.388 120.841 120.200 0.422 0.000 2.210 12 E HA 0.688 5.038 4.350 -0.000 0.000 0.266 12 E C -1.784 174.936 176.600 0.199 0.000 0.883 12 E CA -0.454 56.131 56.400 0.309 0.000 0.761 12 E CB 1.205 31.108 29.700 0.337 0.000 1.156 12 E HN 0.536 nan 8.360 nan 0.000 0.412 13 L N 2.528 123.832 121.223 0.134 0.000 2.327 13 L HA 0.462 4.802 4.340 -0.000 0.000 0.258 13 L C -0.421 176.460 176.870 0.018 0.000 1.024 13 L CA -0.961 53.912 54.840 0.055 0.000 0.825 13 L CB 1.638 43.706 42.059 0.015 0.000 1.386 13 L HN 0.431 nan 8.230 nan 0.000 0.417 14 K N 0.944 121.332 120.400 -0.021 0.000 2.489 14 K HA 0.015 4.335 4.320 -0.000 0.000 0.278 14 K C -0.158 176.427 176.600 -0.025 0.000 1.000 14 K CA 0.032 56.311 56.287 -0.014 0.000 1.012 14 K CB 0.132 32.616 32.500 -0.026 0.000 0.903 14 K HN 0.345 nan 8.250 nan 0.000 0.485 15 N N 4.212 122.943 118.700 0.051 0.000 2.968 15 N HA -0.026 4.714 4.740 -0.000 0.000 0.271 15 N C -1.258 174.353 175.510 0.169 0.000 1.174 15 N CA -0.177 52.963 53.050 0.151 0.000 1.096 15 N CB 0.019 38.611 38.487 0.174 0.000 1.403 15 N HN 0.573 nan 8.380 nan 0.000 0.522 16 E N 0.998 121.290 120.200 0.153 0.000 2.408 16 E HA 0.424 4.774 4.350 -0.000 0.000 0.275 16 E C -2.419 174.306 176.600 0.208 0.000 0.935 16 E CA -1.905 54.575 56.400 0.132 0.000 0.775 16 E CB 1.449 31.176 29.700 0.044 0.000 1.277 16 E HN -0.076 nan 8.360 nan 0.000 0.455 17 P HA -0.260 nan 4.420 nan 0.000 0.216 17 P C 1.233 178.586 177.300 0.088 0.000 1.154 17 P CA 2.040 65.233 63.100 0.156 0.000 0.865 17 P CB 0.127 31.865 31.700 0.063 0.000 0.789 18 K N -0.994 119.411 120.400 0.008 0.000 2.152 18 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 18 K C 1.800 178.301 176.600 -0.165 0.000 1.048 18 K CA 1.814 58.068 56.287 -0.055 0.000 0.933 18 K CB -0.705 31.761 32.500 -0.056 0.000 0.721 18 K HN 0.015 nan 8.250 nan 0.000 0.447 19 T N 0.360 114.753 114.554 -0.269 0.000 2.708 19 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 19 T C 1.357 175.435 174.700 -1.037 0.000 1.037 19 T CA 1.664 63.366 62.100 -0.664 0.000 1.146 19 T CB -0.320 68.084 68.868 -0.773 0.000 0.865 19 T HN 0.188 nan 8.240 nan 0.000 0.435 20 F N 1.357 121.008 119.950 -0.499 0.000 2.234 20 F HA 0.044 4.571 4.527 -0.000 0.000 0.299 20 F C 2.439 178.169 175.800 -0.116 0.000 1.087 20 F CA 0.706 58.531 58.000 -0.292 0.000 1.340 20 F CB -0.494 38.469 39.000 -0.061 0.000 1.031 20 F HN 0.180 nan 8.300 nan 0.000 0.500 21 E N 0.247 120.469 120.200 0.038 0.000 2.038 21 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 21 E C 2.130 178.731 176.600 0.002 0.000 1.000 21 E CA 2.105 58.523 56.400 0.029 0.000 0.803 21 E CB -0.299 29.406 29.700 0.009 0.000 0.750 21 E HN 0.495 nan 8.360 nan 0.000 0.448 22 M N -0.684 118.863 119.600 -0.089 0.000 2.319 22 M HA -0.029 4.451 4.480 -0.000 0.000 0.265 22 M C 1.392 177.739 176.300 0.080 0.000 1.068 22 M CA 1.413 56.685 55.300 -0.047 0.000 1.118 22 M CB -0.247 32.294 32.600 -0.099 0.000 1.395 22 M HN -0.079 nan 8.290 nan 0.000 0.435 23 F N 1.558 121.496 119.950 -0.019 0.000 2.161 23 F HA 0.008 4.535 4.527 0.000 0.000 0.300 23 F C 2.659 178.482 175.800 0.038 0.000 1.089 23 F CA 0.967 58.969 58.000 0.003 0.000 1.282 23 F CB -1.583 37.428 39.000 0.018 0.000 1.010 23 F HN 0.369 nan 8.300 nan 0.000 0.485 24 A N -1.567 121.401 122.820 0.248 0.000 1.970 24 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 24 A C 2.422 180.070 177.584 0.106 0.000 1.170 24 A CA 1.569 53.704 52.037 0.164 0.000 0.645 24 A CB -0.810 18.275 19.000 0.142 0.000 0.816 24 A HN 0.324 nan 8.150 nan 0.000 0.447 25 S N -1.224 114.530 115.700 0.089 0.000 2.341 25 S HA -0.034 4.436 4.470 -0.000 0.000 0.216 25 S C 1.850 176.482 174.600 0.053 0.000 1.034 25 S CA 1.441 59.675 58.200 0.058 0.000 0.964 25 S CB -0.266 62.957 63.200 0.038 0.000 0.882 25 S HN 0.225 nan 8.310 nan 0.000 0.469 26 V N 1.269 121.219 119.914 0.061 0.000 2.725 26 V HA 0.168 4.288 4.120 -0.000 0.000 0.247 26 V C 2.482 178.602 176.094 0.043 0.000 1.058 26 V CA 1.363 63.690 62.300 0.046 0.000 1.080 26 V CB -0.783 31.061 31.823 0.036 0.000 0.713 26 V HN 0.610 nan 8.190 nan 0.000 0.465 27 G N 0.924 109.767 108.800 0.072 0.000 2.491 27 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 27 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 27 G C -0.200 174.687 174.900 -0.022 0.000 1.180 27 G CA 1.296 46.414 45.100 0.028 0.000 0.774 27 G HN 0.488 nan 8.290 nan 0.000 0.562 28 P HA -0.026 nan 4.420 nan 0.000 0.216 28 P C 1.756 179.038 177.300 -0.031 0.000 1.150 28 P CA 1.359 64.454 63.100 -0.008 0.000 0.837 28 P CB -0.008 31.711 31.700 0.032 0.000 0.786 29 K N -0.736 119.658 120.400 -0.010 0.000 2.057 29 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 29 K C 1.071 177.649 176.600 -0.038 0.000 1.049 29 K CA 0.718 57.001 56.287 -0.007 0.000 0.931 29 K CB -0.831 31.684 32.500 0.025 0.000 0.714 29 K HN 0.008 nan 8.250 nan 0.000 0.440 33 V N 0.701 120.520 119.914 -0.158 0.000 2.427 33 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 33 V C 2.155 178.130 176.094 -0.198 0.000 1.051 33 V CA 2.659 64.861 62.300 -0.164 0.000 1.048 33 V CB -0.737 31.022 31.823 -0.107 0.000 0.666 33 V HN 0.500 nan 8.190 nan 0.000 0.456 34 T N 0.519 114.892 114.554 -0.301 0.000 2.833 34 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 34 T C 1.810 176.142 174.700 -0.612 0.000 1.054 34 T CA 1.420 63.265 62.100 -0.426 0.000 1.135 34 T CB -0.339 68.191 68.868 -0.563 0.000 0.869 34 T HN 0.547 nan 8.240 nan 0.000 0.466 35 A N 1.196 123.645 122.820 -0.618 0.000 2.239 35 A HA 0.061 4.381 4.320 -0.000 0.000 0.209 35 A C 2.146 179.708 177.584 -0.037 0.000 1.171 35 A CA 0.410 52.268 52.037 -0.300 0.000 0.768 35 A CB -0.417 18.558 19.000 -0.041 0.000 0.790 35 A HN 0.392 nan 8.150 nan 0.000 0.478 36 R N -0.814 119.653 120.500 -0.056 0.000 2.189 36 R HA -0.029 4.311 4.340 -0.000 0.000 0.218 36 R C 0.452 176.794 176.300 0.071 0.000 1.074 36 R CA 0.464 56.561 56.100 -0.005 0.000 0.991 36 R CB -0.100 30.175 30.300 -0.043 0.000 0.883 36 R HN 0.604 nan 8.270 nan 0.000 0.457 37 H N 1.771 120.890 119.070 0.081 0.000 2.562 37 H HA 0.115 4.671 4.556 -0.000 0.000 0.314 37 H C -1.724 173.738 175.328 0.222 0.000 1.079 37 H CA -2.267 53.883 56.048 0.170 0.000 1.349 37 H CB 1.899 31.827 29.762 0.276 0.000 1.432 37 H HN -0.120 nan 8.280 nan 0.000 0.479 38 P HA -0.007 nan 4.420 nan 0.000 0.233 38 P C 1.172 178.635 177.300 0.272 0.000 1.167 38 P CA 0.736 63.901 63.100 0.109 0.000 0.770 38 P CB 0.099 31.788 31.700 -0.018 0.000 0.837 39 G N -0.861 108.299 108.800 0.600 0.000 2.813 39 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.209 39 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.209 39 G C 0.076 175.255 174.900 0.465 0.000 1.150 39 G CA -0.300 45.130 45.100 0.549 0.000 0.785 39 G HN 0.199 nan 8.290 nan 0.000 0.535 40 F N 2.629 122.726 119.950 0.244 0.000 2.533 40 F HA 0.300 4.827 4.527 0.000 0.000 0.378 40 F C 1.160 176.895 175.800 -0.108 0.000 1.070 40 F CA -0.813 57.035 58.000 -0.253 0.000 1.172 40 F CB 1.372 40.271 39.000 -0.169 0.000 1.085 40 F HN -0.059 nan 8.300 nan 0.000 0.552 41 V N 3.713 123.229 119.914 -0.664 0.000 3.427 41 V HA 0.748 4.868 4.120 -0.000 0.000 0.305 41 V C 0.626 176.479 176.094 -0.400 0.000 1.412 41 V CA 0.496 62.542 62.300 -0.425 0.000 1.086 41 V CB -0.528 30.991 31.823 -0.506 0.000 0.964 41 V HN 1.276 nan 8.190 nan 0.000 0.439 42 G N 0.809 108.931 108.800 -1.130 0.000 2.334 42 G HA2 0.353 4.313 3.960 -0.000 0.000 0.315 42 G HA3 0.353 4.313 3.960 -0.000 0.000 0.315 42 G C -1.155 173.581 174.900 -0.273 0.000 1.284 42 G CA -0.255 44.362 45.100 -0.804 0.000 0.985 42 G HN 1.552 nan 8.290 nan 0.000 0.504 43 F N -2.003 117.878 119.950 -0.115 0.000 2.693 43 F HA 0.879 5.406 4.527 0.000 0.000 0.309 43 F C -1.028 174.832 175.800 0.099 0.000 1.129 43 F CA -0.975 57.086 58.000 0.102 0.000 0.948 43 F CB 2.087 41.220 39.000 0.222 0.000 1.315 43 F HN 0.731 nan 8.300 nan 0.000 0.447 44 Q N 2.488 122.377 119.800 0.148 0.000 2.309 44 Q HA 0.428 4.768 4.340 -0.000 0.000 0.254 44 Q C -2.079 173.836 176.000 -0.142 0.000 0.938 44 Q CA -0.707 55.044 55.803 -0.087 0.000 0.789 44 Q CB 1.495 30.185 28.738 -0.079 0.000 1.313 44 Q HN 0.746 nan 8.270 nan 0.000 0.438 45 N N 2.300 120.932 118.700 -0.113 0.000 2.400 45 N HA 0.423 5.163 4.740 -0.000 0.000 0.288 45 N C -1.558 173.790 175.510 -0.269 0.000 1.024 45 N CA -0.341 52.680 53.050 -0.049 0.000 0.894 45 N CB 1.168 39.725 38.487 0.115 0.000 1.173 45 N HN 0.506 nan 8.380 nan 0.000 0.487 46 H N -0.050 119.020 119.070 0.001 0.000 2.622 46 H HA 0.623 5.179 4.556 -0.000 0.000 0.363 46 H C -0.200 175.118 175.328 -0.017 0.000 1.151 46 H CA -0.881 55.159 56.048 -0.014 0.000 1.184 46 H CB 1.656 31.395 29.762 -0.039 0.000 1.643 46 H HN 0.491 nan 8.280 nan 0.000 0.531 47 I N -0.956 119.698 120.570 0.141 0.000 2.474 47 I HA 0.368 4.538 4.170 -0.000 0.000 0.294 47 I C -0.194 175.997 176.117 0.122 0.000 1.005 47 I CA -1.078 60.299 61.300 0.129 0.000 1.113 47 I CB 1.824 39.940 38.000 0.193 0.000 1.289 47 I HN 0.503 nan 8.210 nan 0.000 0.436 48 Q N 5.444 125.297 119.800 0.089 0.000 2.286 48 Q HA 0.280 4.620 4.340 -0.000 0.000 0.267 48 Q C 0.583 176.631 176.000 0.081 0.000 1.028 48 Q CA -0.179 55.655 55.803 0.053 0.000 0.901 48 Q CB 1.124 29.877 28.738 0.025 0.000 1.183 48 Q HN 0.949 nan 8.270 nan 0.000 0.392 49 I N 0.852 121.460 120.570 0.063 0.000 3.228 49 I HA 0.454 4.624 4.170 -0.000 0.000 0.279 49 I C 0.674 176.814 176.117 0.038 0.000 1.221 49 I CA 0.383 61.720 61.300 0.062 0.000 1.458 49 I CB 0.486 38.520 38.000 0.057 0.000 1.105 49 I HN 0.578 nan 8.210 nan 0.000 0.445 50 G N 1.129 109.938 108.800 0.016 0.000 2.427 50 G HA2 0.479 4.439 3.960 -0.000 0.000 0.306 50 G HA3 0.479 4.439 3.960 -0.000 0.000 0.306 50 G C -1.843 173.032 174.900 -0.041 0.000 1.280 50 G CA -0.522 44.575 45.100 -0.005 0.000 0.837 50 G HN -0.020 nan 8.290 nan 0.000 0.482 51 I N 0.343 120.872 120.570 -0.068 0.000 2.582 51 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 51 I C -0.726 175.306 176.117 -0.142 0.000 1.066 51 I CA -0.764 60.441 61.300 -0.158 0.000 1.053 51 I CB 1.706 39.605 38.000 -0.169 0.000 1.241 51 I HN 0.508 nan 8.210 nan 0.000 0.421 52 L N 9.263 130.372 121.223 -0.189 0.000 2.418 52 L HA 0.328 4.668 4.340 -0.000 0.000 0.274 52 L C -1.502 175.369 176.870 0.001 0.000 1.135 52 L CA -0.711 54.019 54.840 -0.183 0.000 0.870 52 L CB 0.454 42.303 42.059 -0.351 0.000 1.154 52 L HN 0.323 nan 8.230 nan 0.000 0.462 53 P HA -0.040 nan 4.420 nan 0.000 0.229 53 P C 0.130 177.652 177.300 0.371 0.000 1.160 53 P CA 0.299 63.540 63.100 0.234 0.000 0.777 53 P CB -0.080 31.684 31.700 0.106 0.000 0.814 54 F N -0.483 119.485 119.950 0.029 0.000 2.983 54 F HA -0.167 4.360 4.527 -0.000 0.000 0.288 54 F C 1.550 177.330 175.800 -0.034 0.000 0.980 54 F CA 0.851 58.848 58.000 -0.005 0.000 0.965 54 F CB -1.956 37.062 39.000 0.031 0.000 0.967 54 F HN 0.352 nan 8.300 nan 0.000 0.800 55 G N 0.973 109.813 108.800 0.066 0.000 2.728 55 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.269 55 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.269 55 G C 0.492 175.416 174.900 0.040 0.000 1.334 55 G CA 0.410 45.531 45.100 0.034 0.000 0.974 55 G HN 1.271 nan 8.290 nan 0.000 0.550 56 N N 1.032 119.751 118.700 0.032 0.000 2.365 56 N HA 0.251 4.991 4.740 -0.000 0.000 0.257 56 N C 1.310 176.812 175.510 -0.013 0.000 1.287 56 N CA 0.697 53.762 53.050 0.025 0.000 0.882 56 N CB 0.698 39.193 38.487 0.014 0.000 1.250 56 N HN 0.643 nan 8.380 nan 0.000 0.507 57 R N 0.634 121.104 120.500 -0.050 0.000 2.081 57 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 57 R C -0.364 175.687 176.300 -0.414 0.000 1.131 57 R CA 1.503 57.447 56.100 -0.259 0.000 0.960 57 R CB -0.452 29.629 30.300 -0.365 0.000 0.856 57 R HN 0.269 nan 8.270 nan 0.000 0.436 58 Y N -0.475 119.883 120.300 0.097 0.000 2.836 58 Y HA 0.405 4.955 4.550 -0.000 0.000 0.359 58 Y C 1.198 177.143 175.900 0.074 0.000 1.060 58 Y CA -0.554 57.608 58.100 0.103 0.000 1.161 58 Y CB 0.972 39.526 38.460 0.157 0.000 1.225 58 Y HN 0.153 nan 8.280 nan 0.000 0.621 59 G N 0.126 109.008 108.800 0.137 0.000 2.534 59 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 59 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 59 G C 1.648 176.601 174.900 0.089 0.000 1.128 59 G CA 0.709 45.863 45.100 0.090 0.000 0.784 59 G HN 0.743 nan 8.290 nan 0.000 0.542 60 G N -0.037 108.830 108.800 0.111 0.000 2.813 60 G HA2 0.411 4.371 3.960 -0.000 0.000 0.209 60 G HA3 0.411 4.371 3.960 -0.000 0.000 0.209 60 G C 0.699 175.653 174.900 0.089 0.000 1.150 60 G CA 0.783 45.937 45.100 0.090 0.000 0.785 60 G HN 0.664 nan 8.290 nan 0.000 0.535 61 A N 0.134 123.022 122.820 0.114 0.000 2.269 61 A HA 0.809 5.129 4.320 -0.000 0.000 0.319 61 A C 0.088 177.703 177.584 0.052 0.000 1.110 61 A CA -0.604 51.482 52.037 0.083 0.000 0.847 61 A CB 1.055 20.113 19.000 0.096 0.000 1.161 61 A HN 0.379 nan 8.150 nan 0.000 0.497 62 K N 0.120 120.534 120.400 0.022 0.000 2.522 62 K HA 0.492 4.812 4.320 -0.000 0.000 0.275 62 K C 0.095 176.682 176.600 -0.022 0.000 1.006 62 K CA -0.852 55.433 56.287 -0.003 0.000 0.890 62 K CB 1.201 33.701 32.500 0.000 0.000 1.475 62 K HN 0.482 nan 8.250 nan 0.000 0.441 63 M N 0.236 119.810 119.600 -0.043 0.000 2.296 63 M HA -0.041 4.439 4.480 -0.000 0.000 0.265 63 M C 0.034 176.320 176.300 -0.024 0.000 1.064 63 M CA 1.415 56.683 55.300 -0.054 0.000 1.109 63 M CB -0.046 32.505 32.600 -0.083 0.000 1.396 63 M HN 0.558 nan 8.290 nan 0.000 0.430 64 D N -0.102 120.291 120.400 -0.010 0.000 2.454 64 D HA 0.304 4.944 4.640 -0.000 0.000 0.247 64 D C -0.180 176.129 176.300 0.015 0.000 1.129 64 D CA -0.042 53.962 54.000 0.007 0.000 0.877 64 D CB 1.092 41.897 40.800 0.008 0.000 1.082 64 D HN 0.153 nan 8.370 nan 0.000 0.537 65 M N 1.721 121.335 119.600 0.025 0.000 2.404 65 M HA 0.012 4.492 4.480 -0.000 0.000 0.271 65 M C 1.796 178.122 176.300 0.043 0.000 1.128 65 M CA -0.009 55.311 55.300 0.032 0.000 0.982 65 M CB 0.625 33.246 32.600 0.035 0.000 1.445 65 M HN 0.294 nan 8.290 nan 0.000 0.495 66 T N -1.749 112.832 114.554 0.045 0.000 2.867 66 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 66 T C 1.684 176.410 174.700 0.044 0.000 1.057 66 T CA 1.000 63.135 62.100 0.059 0.000 1.136 66 T CB -0.131 68.768 68.868 0.053 0.000 0.874 66 T HN 0.352 nan 8.240 nan 0.000 0.466 67 K N 0.883 121.300 120.400 0.028 0.000 2.155 67 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 67 K C 2.107 178.724 176.600 0.028 0.000 1.052 67 K CA 1.419 57.718 56.287 0.020 0.000 0.948 67 K CB 0.035 32.543 32.500 0.013 0.000 0.728 67 K HN 0.472 nan 8.250 nan 0.000 0.448 68 E N -0.165 120.054 120.200 0.033 0.000 2.431 68 E HA 0.085 4.435 4.350 -0.000 0.000 0.200 68 E C -0.104 176.521 176.600 0.042 0.000 0.995 68 E CA -0.040 56.380 56.400 0.033 0.000 0.915 68 E CB 0.754 30.472 29.700 0.030 0.000 0.930 68 E HN -0.065 nan 8.360 nan 0.000 0.496 69 S N 0.608 116.339 115.700 0.053 0.000 2.565 69 S HA 0.103 4.573 4.470 -0.000 0.000 0.276 69 S C 1.037 175.677 174.600 0.066 0.000 1.326 69 S CA -0.126 58.110 58.200 0.059 0.000 1.045 69 S CB 1.196 64.439 63.200 0.071 0.000 0.918 69 S HN 0.321 nan 8.310 nan 0.000 0.505 70 S N 0.788 116.522 115.700 0.056 0.000 2.558 70 S HA 0.084 4.554 4.470 -0.000 0.000 0.217 70 S C 0.751 175.389 174.600 0.063 0.000 0.975 70 S CA 0.083 58.316 58.200 0.055 0.000 0.912 70 S CB -0.352 62.873 63.200 0.040 0.000 0.776 70 S HN 0.824 nan 8.310 nan 0.000 0.526 71 T N -1.685 112.913 114.554 0.074 0.000 2.901 71 T HA 0.732 5.082 4.350 -0.000 0.000 0.293 71 T C -1.075 173.691 174.700 0.111 0.000 1.084 71 T CA -0.768 61.381 62.100 0.081 0.000 1.008 71 T CB 1.737 70.648 68.868 0.072 0.000 1.170 71 T HN 0.263 nan 8.240 nan 0.000 0.509 72 V N 0.839 120.824 119.914 0.119 0.000 2.638 72 V HA 0.735 4.855 4.120 -0.000 0.000 0.306 72 V C -0.690 175.500 176.094 0.160 0.000 1.052 72 V CA -1.019 61.377 62.300 0.160 0.000 0.885 72 V CB 1.771 33.712 31.823 0.196 0.000 0.999 72 V HN 1.107 nan 8.190 nan 0.000 0.424 73 R N 4.965 125.555 120.500 0.150 0.000 2.294 73 R HA 0.769 5.109 4.340 -0.000 0.000 0.319 73 R C -0.985 175.391 176.300 0.127 0.000 0.984 73 R CA -0.376 55.814 56.100 0.150 0.000 0.861 73 R CB 1.752 32.119 30.300 0.111 0.000 1.104 73 R HN 0.788 nan 8.270 nan 0.000 0.451 74 V N 2.349 122.341 119.914 0.130 0.000 2.667 74 V HA 0.677 4.797 4.120 -0.000 0.000 0.308 74 V C -1.012 175.147 176.094 0.107 0.000 1.048 74 V CA -0.998 61.342 62.300 0.065 0.000 0.928 74 V CB 1.722 33.516 31.823 -0.049 0.000 1.004 74 V HN 0.637 nan 8.190 nan 0.000 0.444 75 L N 4.193 125.493 121.223 0.129 0.000 2.471 75 L HA 0.476 4.816 4.340 -0.000 0.000 0.263 75 L C -0.153 176.942 176.870 0.376 0.000 0.985 75 L CA -0.055 54.911 54.840 0.210 0.000 0.868 75 L CB 1.757 43.866 42.059 0.083 0.000 1.203 75 L HN 0.726 nan 8.230 nan 0.000 0.429 76 Q N 2.996 122.980 119.800 0.307 0.000 2.360 76 Q HA 0.390 4.730 4.340 -0.000 0.000 0.254 76 Q C -1.268 174.962 176.000 0.383 0.000 0.975 76 Q CA -0.711 55.270 55.803 0.297 0.000 0.912 76 Q CB 1.540 30.379 28.738 0.169 0.000 1.212 76 Q HN 0.321 nan 8.270 nan 0.000 0.452 77 Y N 1.836 122.197 120.300 0.101 0.000 2.336 77 Y HA 0.190 4.740 4.550 -0.000 0.000 0.335 77 Y C 0.843 176.612 175.900 -0.218 0.000 1.046 77 Y CA -0.805 57.201 58.100 -0.157 0.000 1.198 77 Y CB 1.056 39.306 38.460 -0.350 0.000 1.182 77 Y HN 0.409 nan 8.280 nan 0.000 0.502 78 T N 0.879 115.383 114.554 -0.083 0.000 2.863 78 T HA 0.758 5.108 4.350 -0.000 0.000 0.285 78 T C -0.924 173.511 174.700 -0.441 0.000 1.009 78 T CA -0.795 61.290 62.100 -0.025 0.000 0.989 78 T CB 0.996 70.151 68.868 0.478 0.000 1.004 78 T HN 0.176 nan 8.240 nan 0.000 0.455 79 F N 1.200 120.866 119.950 -0.472 0.000 2.469 79 F HA 0.711 5.238 4.527 0.000 0.000 0.332 79 F C -0.687 174.658 175.800 -0.758 0.000 1.103 79 F CA -0.902 56.833 58.000 -0.441 0.000 0.979 79 F CB 1.633 40.402 39.000 -0.385 0.000 1.137 79 F HN 0.588 nan 8.300 nan 0.000 0.463 80 W N 2.820 124.282 121.300 0.269 0.000 2.998 80 W HA 0.469 5.129 4.660 -0.000 0.000 0.335 80 W C 0.700 177.354 176.519 0.225 0.000 1.110 80 W CA -0.843 56.637 57.345 0.225 0.000 1.230 80 W CB 1.703 31.317 29.460 0.257 0.000 1.405 80 W HN 0.437 nan 8.180 nan 0.000 0.493 81 K N 0.560 121.143 120.400 0.306 0.000 2.063 81 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 81 K C 0.218 177.089 176.600 0.451 0.000 1.048 81 K CA 1.413 57.876 56.287 0.293 0.000 0.928 81 K CB 0.128 32.753 32.500 0.208 0.000 0.713 81 K HN 0.386 nan 8.250 nan 0.000 0.442 82 D N -1.501 119.111 120.400 0.353 0.000 2.819 82 D HA 0.012 4.652 4.640 -0.000 0.000 0.232 82 D C 0.616 176.892 176.300 -0.041 0.000 1.160 82 D CA -0.604 53.465 54.000 0.115 0.000 0.858 82 D CB 1.014 41.761 40.800 -0.088 0.000 1.610 82 D HN 0.162 nan 8.370 nan 0.000 0.481 83 W N 4.016 125.051 121.300 -0.441 0.000 2.374 83 W HA -0.084 4.576 4.660 -0.000 0.000 0.288 83 W C 0.824 177.158 176.519 -0.309 0.000 1.218 83 W CA 0.262 57.385 57.345 -0.371 0.000 1.245 83 W CB -0.429 28.701 29.460 -0.549 0.000 1.126 83 W HN 0.310 nan 8.180 nan 0.000 0.545 84 K N 0.810 120.648 120.400 -0.935 0.000 2.211 84 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 84 K C 1.503 177.852 176.600 -0.419 0.000 1.047 84 K CA 1.932 57.766 56.287 -0.755 0.000 0.935 84 K CB -0.272 31.734 32.500 -0.823 0.000 0.728 84 K HN -0.012 nan 8.250 nan 0.000 0.452 85 D N -0.106 120.079 120.400 -0.358 0.000 2.149 85 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 85 D C 1.800 177.532 176.300 -0.946 0.000 0.990 85 D CA 1.084 54.798 54.000 -0.476 0.000 0.839 85 D CB -0.294 40.469 40.800 -0.062 0.000 0.948 85 D HN 0.351 nan 8.370 nan 0.000 0.460 86 H N 1.323 119.657 119.070 -1.226 0.000 2.357 86 H HA -0.069 4.487 4.556 -0.000 0.000 0.301 86 H C 1.511 176.442 175.328 -0.663 0.000 1.082 86 H CA 1.217 56.284 56.048 -1.635 0.000 1.342 86 H CB 0.460 29.379 29.762 -1.404 0.000 1.389 86 H HN 0.033 nan 8.280 nan 0.000 0.511 87 E N 0.910 120.918 120.200 -0.321 0.000 2.106 87 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 87 E C 2.206 178.676 176.600 -0.218 0.000 0.984 87 E CA 0.728 57.022 56.400 -0.178 0.000 0.806 87 E CB -0.126 29.541 29.700 -0.056 0.000 0.750 87 E HN 0.689 nan 8.360 nan 0.000 0.458 88 E N 0.555 120.599 120.200 -0.260 0.000 2.072 88 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 88 E C 2.060 178.593 176.600 -0.112 0.000 0.985 88 E CA 0.692 57.006 56.400 -0.144 0.000 0.801 88 E CB -0.133 29.542 29.700 -0.042 0.000 0.750 88 E HN 0.103 nan 8.360 nan 0.000 0.452 89 M N 0.671 120.092 119.600 -0.298 0.000 2.108 89 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 89 M C 1.904 178.125 176.300 -0.133 0.000 1.066 89 M CA 1.822 57.020 55.300 -0.170 0.000 1.107 89 M CB -0.522 31.896 32.600 -0.302 0.000 1.356 89 M HN 0.220 nan 8.290 nan 0.000 0.406 90 H N -0.044 118.892 119.070 -0.224 0.000 2.357 90 H HA -0.075 4.481 4.556 -0.000 0.000 0.301 90 H C 2.218 177.581 175.328 0.058 0.000 1.082 90 H CA 1.816 57.820 56.048 -0.073 0.000 1.342 90 H CB -0.095 29.551 29.762 -0.194 0.000 1.389 90 H HN 0.438 nan 8.280 nan 0.000 0.511 91 R N 0.517 121.053 120.500 0.061 0.000 2.075 91 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 91 R C 2.514 178.875 176.300 0.101 0.000 1.126 91 R CA 1.175 57.282 56.100 0.011 0.000 0.963 91 R CB -0.070 30.184 30.300 -0.076 0.000 0.858 91 R HN 0.418 nan 8.270 nan 0.000 0.435 92 Q N -0.113 119.737 119.800 0.085 0.000 2.224 92 Q HA -0.032 4.308 4.340 -0.000 0.000 0.203 92 Q C 0.551 176.629 176.000 0.130 0.000 0.970 92 Q CA 0.852 56.712 55.803 0.096 0.000 0.865 92 Q CB 0.233 29.024 28.738 0.088 0.000 0.922 92 Q HN 0.329 nan 8.270 nan 0.000 0.445 93 N N -0.846 117.951 118.700 0.162 0.000 2.338 93 N HA -0.006 4.734 4.740 -0.000 0.000 0.251 93 N C 0.060 175.746 175.510 0.294 0.000 1.199 93 N CA -0.134 53.019 53.050 0.171 0.000 0.879 93 N CB 0.216 38.744 38.487 0.070 0.000 1.159 93 N HN 0.388 nan 8.380 nan 0.000 0.514 94 W N 1.440 122.808 121.300 0.113 0.000 2.363 94 W HA -0.124 4.536 4.660 -0.000 0.000 0.296 94 W C 1.589 178.214 176.519 0.176 0.000 1.212 94 W CA 0.735 58.167 57.345 0.147 0.000 1.260 94 W CB 0.190 29.710 29.460 0.099 0.000 1.131 94 W HN 0.041 nan 8.180 nan 0.000 0.530 95 S N 0.196 115.971 115.700 0.125 0.000 2.359 95 S HA -0.270 4.200 4.470 -0.000 0.000 0.223 95 S C 1.490 176.043 174.600 -0.078 0.000 1.039 95 S CA 2.015 60.197 58.200 -0.029 0.000 1.042 95 S CB -0.813 62.421 63.200 0.057 0.000 0.915 95 S HN 0.335 nan 8.310 nan 0.000 0.439 96 Y N 1.271 121.544 120.300 -0.045 0.000 2.133 96 Y HA 0.034 4.584 4.550 0.000 0.000 0.287 96 Y C 2.243 178.094 175.900 -0.082 0.000 1.134 96 Y CA 1.042 59.110 58.100 -0.053 0.000 1.133 96 Y CB -0.514 37.929 38.460 -0.028 0.000 0.987 96 Y HN 0.169 nan 8.280 nan 0.000 0.502 97 L N -1.503 119.787 121.223 0.111 0.000 2.012 97 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 97 L C 2.357 179.174 176.870 -0.088 0.000 1.073 97 L CA 1.665 56.536 54.840 0.052 0.000 0.748 97 L CB -0.679 41.482 42.059 0.170 0.000 0.891 97 L HN 0.242 nan 8.230 nan 0.000 0.431 98 F N 0.867 120.507 119.950 -0.516 0.000 2.095 98 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 98 F C 2.713 178.333 175.800 -0.300 0.000 1.104 98 F CA 1.583 59.177 58.000 -0.675 0.000 1.232 98 F CB -0.236 37.925 39.000 -1.400 0.000 0.987 98 F HN -0.123 nan 8.300 nan 0.000 0.475 99 R N 0.128 120.424 120.500 -0.339 0.000 2.096 99 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 99 R C 2.284 178.455 176.300 -0.215 0.000 1.127 99 R CA 1.650 57.562 56.100 -0.312 0.000 0.968 99 R CB -0.593 29.585 30.300 -0.204 0.000 0.861 99 R HN 0.383 nan 8.270 nan 0.000 0.440 100 L N -0.362 120.771 121.223 -0.151 0.000 2.027 100 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 100 L C 2.577 179.390 176.870 -0.095 0.000 1.074 100 L CA 1.118 55.911 54.840 -0.077 0.000 0.745 100 L CB -0.417 41.630 42.059 -0.020 0.000 0.898 100 L HN 0.287 nan 8.230 nan 0.000 0.433 101 C N -1.321 117.898 119.300 -0.134 0.000 2.440 101 C HA -0.188 4.272 4.460 -0.000 0.000 0.278 101 C C 2.738 177.617 174.990 -0.185 0.000 1.295 101 C CA 0.177 59.128 59.018 -0.112 0.000 1.738 101 C CB -0.813 26.897 27.740 -0.050 0.000 1.987 101 C HN 0.573 nan 8.230 nan 0.000 0.492 102 Y N 3.080 123.077 120.300 -0.505 0.000 2.315 102 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 102 Y C 2.482 178.222 175.900 -0.268 0.000 1.154 102 Y CA 1.779 59.582 58.100 -0.495 0.000 1.229 102 Y CB -0.488 37.491 38.460 -0.803 0.000 0.980 102 Y HN 0.410 nan 8.280 nan 0.000 0.540 103 S N -1.662 113.951 115.700 -0.145 0.000 2.474 103 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 103 S C 1.774 176.240 174.600 -0.223 0.000 0.997 103 S CA 1.029 59.131 58.200 -0.164 0.000 0.949 103 S CB -1.498 61.682 63.200 -0.034 0.000 0.766 103 S HN 0.547 nan 8.310 nan 0.000 0.517 104 C N 1.696 120.875 119.300 -0.200 0.000 2.472 104 C HA 0.401 4.861 4.460 -0.000 0.000 0.278 104 C C 3.067 177.934 174.990 -0.205 0.000 1.447 104 C CA -0.075 58.852 59.018 -0.151 0.000 1.773 104 C CB -1.892 25.809 27.740 -0.065 0.000 1.793 104 C HN 0.765 nan 8.230 nan 0.000 0.544 105 A N 2.059 124.672 122.820 -0.346 0.000 1.892 105 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 105 A C 2.360 179.807 177.584 -0.227 0.000 1.188 105 A CA 2.582 54.418 52.037 -0.335 0.000 0.631 105 A CB -1.103 17.534 19.000 -0.606 0.000 0.822 105 A HN 0.710 nan 8.150 nan 0.000 0.447 106 S N -1.146 114.412 115.700 -0.237 0.000 2.440 106 S HA -0.203 4.267 4.470 -0.000 0.000 0.240 106 S C 1.548 176.081 174.600 -0.111 0.000 1.014 106 S CA 1.606 59.715 58.200 -0.151 0.000 0.980 106 S CB -0.303 62.816 63.200 -0.135 0.000 0.775 106 S HN 0.606 nan 8.310 nan 0.000 0.499 107 Q N -0.133 119.594 119.800 -0.121 0.000 2.319 107 Q HA 0.367 4.707 4.340 -0.000 0.000 0.209 107 Q C 0.173 176.137 176.000 -0.061 0.000 0.884 107 Q CA 0.095 55.837 55.803 -0.102 0.000 0.938 107 Q CB 0.025 28.670 28.738 -0.155 0.000 1.098 107 Q HN 0.550 nan 8.270 nan 0.000 0.517 108 M N 0.610 120.179 119.600 -0.052 0.000 2.217 108 M HA 0.192 4.672 4.480 -0.000 0.000 0.354 108 M C 1.161 177.478 176.300 0.029 0.000 1.225 108 M CA 0.338 55.634 55.300 -0.007 0.000 1.137 108 M CB 0.838 33.421 32.600 -0.029 0.000 1.576 108 M HN 0.030 nan 8.290 nan 0.000 0.461 109 I N 0.719 121.341 120.570 0.086 0.000 3.718 109 I HA 0.153 4.323 4.170 -0.000 0.000 0.297 109 I C -0.165 176.085 176.117 0.221 0.000 1.220 109 I CA 0.184 61.559 61.300 0.124 0.000 1.381 109 I CB 0.579 38.651 38.000 0.119 0.000 1.238 109 I HN 0.711 nan 8.210 nan 0.000 0.448 110 W N 0.956 122.270 121.300 0.023 0.000 3.296 110 W HA 0.570 5.230 4.660 -0.000 0.000 0.314 110 W C -0.283 176.271 176.519 0.059 0.000 1.238 110 W CA 0.095 57.456 57.345 0.028 0.000 1.193 110 W CB 1.128 30.593 29.460 0.009 0.000 1.383 110 W HN 0.198 nan 8.180 nan 0.000 0.545 111 G N 3.543 111.695 108.800 -1.081 0.000 2.566 111 G HA2 0.025 3.985 3.960 -0.000 0.000 0.599 111 G HA3 0.025 3.985 3.960 -0.000 0.000 0.599 111 G C -2.855 171.841 174.900 -0.341 0.000 1.292 111 G CA -0.646 43.900 45.100 -0.923 0.000 0.922 111 G HN 0.575 nan 8.290 nan 0.000 0.514 112 P HA 0.442 nan 4.420 nan 0.000 0.276 112 P C -0.889 176.334 177.300 -0.128 0.000 1.244 112 P CA -0.331 62.661 63.100 -0.179 0.000 0.801 112 P CB 1.052 32.733 31.700 -0.031 0.000 1.006 113 W N 2.071 123.165 121.300 -0.343 0.000 2.830 113 W HA 0.330 4.990 4.660 -0.000 0.000 0.335 113 W C -1.534 174.951 176.519 -0.056 0.000 1.043 113 W CA -0.616 56.606 57.345 -0.205 0.000 1.239 113 W CB 2.077 31.408 29.460 -0.216 0.000 1.378 113 W HN 0.449 nan 8.180 nan 0.000 0.456 114 E N 7.820 127.707 120.200 -0.520 0.000 2.873 114 E HA 0.289 4.639 4.350 -0.000 0.000 0.232 114 E C -2.366 173.883 176.600 -0.584 0.000 1.123 114 E CA -2.137 54.036 56.400 -0.379 0.000 0.809 114 E CB 1.550 31.135 29.700 -0.192 0.000 1.366 114 E HN -0.031 nan 8.360 nan 0.000 0.400 115 P HA 0.178 nan 4.420 nan 0.000 0.274 115 P C -0.403 176.563 177.300 -0.556 0.000 1.231 115 P CA 0.037 62.775 63.100 -0.603 0.000 0.790 115 P CB 1.118 32.543 31.700 -0.457 0.000 0.951 116 I N 1.923 122.064 120.570 -0.715 0.000 2.530 116 I HA 0.406 4.576 4.170 -0.000 0.000 0.297 116 I C -0.452 175.243 176.117 -0.704 0.000 1.011 116 I CA -0.791 60.182 61.300 -0.544 0.000 1.107 116 I CB 1.366 39.075 38.000 -0.485 0.000 1.285 116 I HN 0.299 nan 8.210 nan 0.000 0.436 117 Y N 2.490 122.738 120.300 -0.087 0.000 2.512 117 Y HA 0.376 4.926 4.550 -0.000 0.000 0.348 117 Y C -0.249 175.712 175.900 0.102 0.000 0.990 117 Y CA -1.014 57.066 58.100 -0.033 0.000 1.033 117 Y CB 1.737 40.160 38.460 -0.061 0.000 1.259 117 Y HN 0.494 nan 8.280 nan 0.000 0.461 118 E N 2.214 122.551 120.200 0.228 0.000 2.214 118 E HA 0.567 4.917 4.350 -0.000 0.000 0.274 118 E C -1.232 175.430 176.600 0.104 0.000 0.977 118 E CA -0.694 55.768 56.400 0.103 0.000 0.827 118 E CB 1.719 31.484 29.700 0.108 0.000 1.130 118 E HN 0.573 nan 8.360 nan 0.000 0.394 119 I N 4.256 124.843 120.570 0.028 0.000 2.322 119 I HA 0.107 4.277 4.170 -0.000 0.000 0.292 119 I C 1.085 177.260 176.117 0.097 0.000 1.060 119 I CA -0.366 60.989 61.300 0.090 0.000 1.309 119 I CB 0.558 38.615 38.000 0.095 0.000 1.415 119 I HN 0.675 nan 8.210 nan 0.000 0.492 120 I N 4.463 125.134 120.570 0.168 0.000 3.603 120 I HA 0.191 4.361 4.170 -0.000 0.000 0.297 120 I C -0.133 176.119 176.117 0.225 0.000 1.269 120 I CA 0.313 61.723 61.300 0.183 0.000 1.361 120 I CB 0.290 38.426 38.000 0.227 0.000 1.063 120 I HN 0.482 nan 8.210 nan 0.000 0.448 121 Y N 1.512 121.860 120.300 0.080 0.000 2.436 121 Y HA 0.706 5.256 4.550 -0.000 0.000 0.327 121 Y C -1.720 174.224 175.900 0.073 0.000 1.138 121 Y CA -1.003 57.133 58.100 0.061 0.000 1.042 121 Y CB 1.516 40.003 38.460 0.045 0.000 1.302 121 Y HN 0.091 nan 8.280 nan 0.000 0.439 122 A N 4.771 127.233 122.820 -0.596 0.000 2.408 122 A HA 0.576 4.896 4.320 -0.000 0.000 0.295 122 A C -1.786 175.460 177.584 -0.563 0.000 1.040 122 A CA -0.712 51.077 52.037 -0.412 0.000 0.707 122 A CB 1.111 20.038 19.000 -0.123 0.000 1.235 122 A HN 0.697 nan 8.150 nan 0.000 0.418 123 N N 2.563 121.055 118.700 -0.347 0.000 2.790 123 N HA 0.428 5.168 4.740 -0.000 0.000 0.256 123 N C -1.283 174.185 175.510 -0.070 0.000 1.409 123 N CA -0.142 52.806 53.050 -0.169 0.000 0.799 123 N CB 0.320 38.802 38.487 -0.008 0.000 1.170 123 N HN 0.511 nan 8.380 nan 0.000 0.507 124 M N 2.489 122.010 119.600 -0.132 0.000 2.259 124 M HA 0.496 4.976 4.480 -0.000 0.000 0.304 124 M C -2.572 173.585 176.300 -0.238 0.000 1.019 124 M CA -1.721 53.474 55.300 -0.174 0.000 0.922 124 M CB 1.983 34.478 32.600 -0.174 0.000 1.600 124 M HN 0.240 nan 8.290 nan 0.000 0.433 125 P HA 0.454 nan 4.420 nan 0.000 0.281 125 P C -0.378 176.734 177.300 -0.313 0.000 1.264 125 P CA -0.668 62.294 63.100 -0.228 0.000 0.824 125 P CB 0.855 32.451 31.700 -0.173 0.000 1.092 126 I N -1.331 119.074 120.570 -0.275 0.000 2.892 126 I HA 0.137 4.307 4.170 -0.000 0.000 0.287 126 I C 0.378 176.340 176.117 -0.258 0.000 1.205 126 I CA -0.154 60.969 61.300 -0.295 0.000 1.409 126 I CB -0.308 37.566 38.000 -0.211 0.000 1.367 126 I HN 0.141 nan 8.210 nan 0.000 0.597 127 N N 3.294 121.824 118.700 -0.284 0.000 2.525 127 N HA 0.290 5.030 4.740 -0.000 0.000 0.271 127 N C -0.330 175.083 175.510 -0.162 0.000 1.194 127 N CA 0.050 52.958 53.050 -0.236 0.000 0.964 127 N CB 1.339 39.642 38.487 -0.307 0.000 1.126 127 N HN 0.867 nan 8.380 nan 0.000 0.452 128 T N -2.009 112.473 114.554 -0.119 0.000 2.933 128 T HA 0.345 4.695 4.350 -0.000 0.000 0.305 128 T C -0.371 174.308 174.700 -0.034 0.000 1.092 128 T CA -1.025 61.041 62.100 -0.057 0.000 1.008 128 T CB 2.259 71.123 68.868 -0.007 0.000 1.102 128 T HN 0.165 nan 8.240 nan 0.000 0.469 129 E N 1.762 121.962 120.200 0.001 0.000 2.345 129 E HA 0.219 4.569 4.350 -0.000 0.000 0.259 129 E C 1.017 177.674 176.600 0.096 0.000 1.117 129 E CA -0.767 55.655 56.400 0.037 0.000 0.913 129 E CB 0.724 30.458 29.700 0.055 0.000 1.057 129 E HN 0.596 nan 8.360 nan 0.000 0.432 130 M N 0.823 120.493 119.600 0.117 0.000 2.358 130 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 130 M C 1.819 178.270 176.300 0.252 0.000 1.064 130 M CA 1.408 56.839 55.300 0.217 0.000 1.093 130 M CB -1.170 31.523 32.600 0.155 0.000 1.401 130 M HN 0.514 nan 8.290 nan 0.000 0.440 131 T N -3.245 111.372 114.554 0.106 0.000 3.055 131 T HA -0.036 4.314 4.350 -0.000 0.000 0.265 131 T C 1.150 175.808 174.700 -0.070 0.000 1.111 131 T CA 0.831 62.934 62.100 0.005 0.000 1.118 131 T CB -0.109 68.764 68.868 0.008 0.000 0.909 131 T HN 0.191 nan 8.240 nan 0.000 0.501 132 D N 1.133 121.535 120.400 0.002 0.000 2.305 132 D HA 0.117 4.757 4.640 -0.000 0.000 0.206 132 D C 1.582 177.860 176.300 -0.035 0.000 0.974 132 D CA 0.286 54.275 54.000 -0.017 0.000 0.871 132 D CB -0.375 40.439 40.800 0.023 0.000 0.947 132 D HN 0.637 nan 8.370 nan 0.000 0.516 133 F N 1.583 121.531 119.950 -0.002 0.000 2.293 133 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 133 F C 2.147 177.955 175.800 0.013 0.000 1.086 133 F CA 1.379 59.380 58.000 0.002 0.000 1.375 133 F CB -1.438 37.563 39.000 0.002 0.000 1.045 133 F HN -0.144 nan 8.300 nan 0.000 0.516 134 T N -0.837 113.331 114.554 -0.644 0.000 2.708 134 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 134 T C 2.174 176.795 174.700 -0.131 0.000 1.037 134 T CA 1.181 63.031 62.100 -0.417 0.000 1.146 134 T CB -1.179 67.389 68.868 -0.500 0.000 0.865 134 T HN 0.398 nan 8.240 nan 0.000 0.435 135 A N 0.976 123.724 122.820 -0.121 0.000 1.969 135 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 135 A C 2.611 180.197 177.584 0.004 0.000 1.169 135 A CA 1.200 53.209 52.037 -0.047 0.000 0.635 135 A CB -0.964 18.006 19.000 -0.049 0.000 0.810 135 A HN 0.398 nan 8.150 nan 0.000 0.445 136 V N -0.483 119.445 119.914 0.024 0.000 2.358 136 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 136 V C 2.564 178.709 176.094 0.086 0.000 1.047 136 V CA 1.927 64.256 62.300 0.048 0.000 1.035 136 V CB -0.727 31.131 31.823 0.059 0.000 0.658 136 V HN 0.364 nan 8.190 nan 0.000 0.452 137 V N 0.936 120.934 119.914 0.139 0.000 2.295 137 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 137 V C 2.672 178.931 176.094 0.274 0.000 1.049 137 V CA 2.295 64.736 62.300 0.235 0.000 1.024 137 V CB -1.453 30.535 31.823 0.275 0.000 0.648 137 V HN 0.611 nan 8.190 nan 0.000 0.447 138 G N -0.553 108.336 108.800 0.148 0.000 2.476 138 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.218 138 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.218 138 G C 1.654 176.629 174.900 0.125 0.000 1.164 138 G CA 1.317 46.487 45.100 0.117 0.000 0.768 138 G HN 0.496 nan 8.290 nan 0.000 0.560 139 K N 0.087 120.534 120.400 0.079 0.000 2.026 139 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 139 K C 2.514 179.141 176.600 0.045 0.000 1.048 139 K CA 1.213 57.528 56.287 0.048 0.000 0.929 139 K CB -0.017 32.495 32.500 0.020 0.000 0.713 139 K HN 0.026 nan 8.250 nan 0.000 0.439 140 K N 0.018 120.442 120.400 0.039 0.000 2.097 140 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 140 K C 2.022 178.573 176.600 -0.082 0.000 1.050 140 K CA 1.247 57.505 56.287 -0.049 0.000 0.938 140 K CB -0.397 32.036 32.500 -0.113 0.000 0.718 140 K HN 0.162 nan 8.250 nan 0.000 0.442 141 F N 1.394 121.343 119.950 -0.002 0.000 2.146 141 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 141 F C 2.414 178.212 175.800 -0.005 0.000 1.096 141 F CA 1.181 59.180 58.000 -0.002 0.000 1.275 141 F CB -0.562 38.438 39.000 0.002 0.000 1.008 141 F HN -0.002 nan 8.300 nan 0.000 0.480 142 A N -0.229 122.691 122.820 0.168 0.000 1.978 142 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 142 A C 1.953 179.564 177.584 0.045 0.000 1.170 142 A CA 1.855 53.945 52.037 0.087 0.000 0.636 142 A CB -0.693 18.343 19.000 0.059 0.000 0.810 142 A HN 0.471 nan 8.150 nan 0.000 0.448 143 E N -1.604 118.610 120.200 0.022 0.000 2.478 143 E HA 0.247 4.597 4.350 -0.000 0.000 0.194 143 E C 1.028 177.614 176.600 -0.023 0.000 1.045 143 E CA 0.221 56.617 56.400 -0.007 0.000 0.868 143 E CB -0.103 29.582 29.700 -0.024 0.000 0.885 143 E HN 0.732 nan 8.360 nan 0.000 0.505 144 G N 2.255 111.041 108.800 -0.024 0.000 2.198 144 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 144 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 144 G C 0.210 175.050 174.900 -0.101 0.000 1.042 144 G CA 0.445 45.519 45.100 -0.043 0.000 0.791 144 G HN 0.184 nan 8.290 nan 0.000 0.502 145 K N 0.051 120.358 120.400 -0.156 0.000 3.237 145 K HA 0.284 4.604 4.320 -0.000 0.000 0.197 145 K C -1.337 175.097 176.600 -0.277 0.000 1.133 145 K CA -1.181 55.003 56.287 -0.172 0.000 0.944 145 K CB 1.551 33.980 32.500 -0.117 0.000 0.952 145 K HN 0.163 nan 8.250 nan 0.000 0.515 146 P HA -0.171 nan 4.420 nan 0.000 0.222 146 P C 1.163 178.275 177.300 -0.313 0.000 1.147 146 P CA 0.786 63.493 63.100 -0.655 0.000 0.790 146 P CB 0.358 31.424 31.700 -1.056 0.000 0.780 147 L N -0.007 121.090 121.223 -0.210 0.000 2.187 147 L HA -0.159 4.181 4.340 -0.000 0.000 0.213 147 L C 1.126 177.931 176.870 -0.109 0.000 1.100 147 L CA 1.668 56.432 54.840 -0.127 0.000 0.765 147 L CB -0.659 41.343 42.059 -0.095 0.000 0.904 147 L HN -0.050 nan 8.230 nan 0.000 0.437 148 D N -0.390 119.936 120.400 -0.123 0.000 2.328 148 D HA 0.143 4.783 4.640 -0.000 0.000 0.226 148 D C 0.567 176.813 176.300 -0.090 0.000 1.066 148 D CA 0.257 54.197 54.000 -0.099 0.000 0.861 148 D CB 0.012 40.754 40.800 -0.097 0.000 0.912 148 D HN 0.224 nan 8.370 nan 0.000 0.521 149 I N 3.535 124.048 120.570 -0.096 0.000 2.505 149 I HA 0.072 4.242 4.170 -0.000 0.000 0.287 149 I C -1.574 174.519 176.117 -0.040 0.000 1.104 149 I CA -1.289 59.979 61.300 -0.054 0.000 1.387 149 I CB 0.420 38.401 38.000 -0.032 0.000 1.404 149 I HN -0.146 nan 8.210 nan 0.000 0.528 150 P HA 0.188 nan 4.420 nan 0.000 0.278 150 P C -0.368 176.912 177.300 -0.033 0.000 1.266 150 P CA -0.402 62.671 63.100 -0.044 0.000 0.807 150 P CB 0.927 32.588 31.700 -0.065 0.000 1.094 151 V N -1.414 118.478 119.914 -0.037 0.000 3.287 151 V HA 0.126 4.246 4.120 -0.000 0.000 0.306 151 V C 0.584 176.644 176.094 -0.056 0.000 1.103 151 V CA -0.262 62.013 62.300 -0.042 0.000 1.159 151 V CB -0.622 31.183 31.823 -0.031 0.000 1.036 151 V HN 0.276 nan 8.190 nan 0.000 0.487 152 I N 2.878 123.411 120.570 -0.062 0.000 2.294 152 I HA 0.234 4.404 4.170 -0.000 0.000 0.295 152 I C 0.581 176.657 176.117 -0.068 0.000 1.098 152 I CA 0.519 61.785 61.300 -0.057 0.000 1.277 152 I CB 0.977 38.938 38.000 -0.065 0.000 1.434 152 I HN 0.766 nan 8.210 nan 0.000 0.498 153 S N 6.982 122.629 115.700 -0.089 0.000 2.488 153 S HA 0.291 4.761 4.470 -0.000 0.000 0.310 153 S C -0.120 174.407 174.600 -0.122 0.000 1.093 153 S CA -0.706 57.427 58.200 -0.112 0.000 1.129 153 S CB 0.162 63.273 63.200 -0.150 0.000 0.989 153 S HN 0.540 nan 8.310 nan 0.000 0.479 154 Q N 5.560 125.303 119.800 -0.095 0.000 2.304 154 Q HA 0.323 4.663 4.340 -0.000 0.000 0.260 154 Q C -2.072 173.821 176.000 -0.177 0.000 0.965 154 Q CA -1.726 54.014 55.803 -0.105 0.000 0.898 154 Q CB 0.805 29.516 28.738 -0.046 0.000 1.196 154 Q HN 0.516 nan 8.270 nan 0.000 0.402 155 P HA -0.010 nan 4.420 nan 0.000 0.278 155 P C -1.104 175.933 177.300 -0.439 0.000 1.266 155 P CA -0.275 62.454 63.100 -0.619 0.000 0.807 155 P CB 0.475 31.435 31.700 -1.233 0.000 1.094 156 Y N -1.303 118.981 120.300 -0.027 0.000 3.128 156 Y HA -0.146 4.404 4.550 0.000 0.000 0.187 156 Y C 1.348 177.253 175.900 0.009 0.000 1.597 156 Y CA 0.243 58.339 58.100 -0.006 0.000 1.183 156 Y CB -2.737 35.728 38.460 0.008 0.000 1.454 156 Y HN 0.852 nan 8.280 nan 0.000 0.460 157 G N -0.056 108.804 108.800 0.100 0.000 2.159 157 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.256 157 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.256 157 G C 0.562 175.497 174.900 0.060 0.000 0.977 157 G CA 0.322 45.471 45.100 0.081 0.000 0.652 157 G HN 0.530 nan 8.290 nan 0.000 0.531 158 K N 0.125 120.547 120.400 0.038 0.000 2.493 158 K HA 0.243 4.563 4.320 -0.000 0.000 0.207 158 K C 1.088 177.698 176.600 0.017 0.000 1.033 158 K CA 0.264 56.568 56.287 0.029 0.000 1.161 158 K CB 0.360 32.875 32.500 0.026 0.000 0.873 158 K HN 0.763 nan 8.250 nan 0.000 0.491 159 R N -1.415 119.099 120.500 0.023 0.000 2.781 159 R HA 0.516 4.856 4.340 -0.000 0.000 0.268 159 R C -1.073 175.262 176.300 0.059 0.000 1.047 159 R CA -0.949 55.172 56.100 0.034 0.000 0.925 159 R CB 0.994 31.297 30.300 0.006 0.000 1.246 159 R HN -0.096 nan 8.270 nan 0.000 0.456 160 V N -1.760 118.206 119.914 0.087 0.000 3.040 160 V HA 0.824 4.944 4.120 -0.000 0.000 0.312 160 V C -0.823 175.342 176.094 0.119 0.000 1.115 160 V CA -0.899 61.462 62.300 0.102 0.000 0.998 160 V CB 2.103 33.985 31.823 0.097 0.000 1.042 160 V HN 0.539 nan 8.190 nan 0.000 0.433 161 V N 1.635 121.603 119.914 0.090 0.000 2.540 161 V HA 0.830 4.950 4.120 -0.000 0.000 0.302 161 V C 0.451 176.574 176.094 0.049 0.000 1.035 161 V CA -0.124 62.179 62.300 0.005 0.000 0.873 161 V CB 1.687 33.426 31.823 -0.140 0.000 0.992 161 V HN 1.398 nan 8.190 nan 0.000 0.428 162 A N 4.735 127.623 122.820 0.113 0.000 2.269 162 A HA 0.693 5.013 4.320 -0.000 0.000 0.302 162 A C -0.896 176.754 177.584 0.110 0.000 1.266 162 A CA -0.179 51.936 52.037 0.131 0.000 0.894 162 A CB -0.057 19.083 19.000 0.233 0.000 1.147 162 A HN 0.818 nan 8.150 nan 0.000 0.537 163 F N 3.834 123.765 119.950 -0.032 0.000 2.308 163 F HA 0.585 5.112 4.527 0.000 0.000 0.370 163 F C 0.275 176.133 175.800 0.096 0.000 1.100 163 F CA -0.488 57.523 58.000 0.018 0.000 1.108 163 F CB 0.811 39.809 39.000 -0.003 0.000 1.293 163 F HN 0.609 nan 8.300 nan 0.000 0.478 164 A N 5.910 128.737 122.820 0.012 0.000 2.277 164 A HA 0.432 4.752 4.320 -0.000 0.000 0.318 164 A C -0.505 177.132 177.584 0.088 0.000 1.339 164 A CA -0.609 51.496 52.037 0.113 0.000 0.875 164 A CB 0.235 19.386 19.000 0.253 0.000 1.158 164 A HN 0.795 nan 8.150 nan 0.000 0.514 165 E N 1.486 121.734 120.200 0.080 0.000 2.313 165 E HA 0.425 4.775 4.350 -0.000 0.000 0.276 165 E C -1.086 175.532 176.600 0.030 0.000 1.031 165 E CA 0.058 56.556 56.400 0.163 0.000 0.857 165 E CB 0.699 30.616 29.700 0.361 0.000 1.040 165 E HN 0.776 nan 8.360 nan 0.000 0.408 166 H N -0.049 119.138 119.070 0.196 0.000 2.806 166 H HA 0.398 4.954 4.556 -0.000 0.000 0.367 166 H C -1.100 174.310 175.328 0.137 0.000 1.136 166 H CA -0.600 55.530 56.048 0.137 0.000 1.178 166 H CB 1.880 31.692 29.762 0.083 0.000 1.718 166 H HN 0.267 nan 8.280 nan 0.000 0.540 167 S N 1.335 117.179 115.700 0.239 0.000 2.542 167 S HA 0.619 5.089 4.470 -0.000 0.000 0.293 167 S C -0.808 173.836 174.600 0.073 0.000 1.089 167 S CA -0.793 57.500 58.200 0.154 0.000 0.961 167 S CB 1.917 65.220 63.200 0.172 0.000 1.062 167 S HN 0.294 nan 8.310 nan 0.000 0.483 168 V N 2.791 122.723 119.914 0.031 0.000 2.680 168 V HA 0.447 4.567 4.120 -0.000 0.000 0.309 168 V C -0.138 175.977 176.094 0.035 0.000 1.052 168 V CA -0.862 61.437 62.300 -0.001 0.000 0.908 168 V CB 1.704 33.492 31.823 -0.058 0.000 1.001 168 V HN 0.829 nan 8.190 nan 0.000 0.431 169 I N 5.829 126.422 120.570 0.038 0.000 2.741 169 I HA 0.072 4.242 4.170 -0.000 0.000 0.288 169 I C -2.070 174.069 176.117 0.038 0.000 1.192 169 I CA -0.985 60.337 61.300 0.036 0.000 1.426 169 I CB 0.528 38.550 38.000 0.035 0.000 1.367 169 I HN 0.426 nan 8.210 nan 0.000 0.563 170 P HA 0.008 nan 4.420 nan 0.000 0.262 170 P C 0.763 178.082 177.300 0.032 0.000 1.182 170 P CA 0.776 63.892 63.100 0.027 0.000 0.761 170 P CB 0.586 32.295 31.700 0.015 0.000 0.795 171 G N 2.971 111.795 108.800 0.040 0.000 2.213 171 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 171 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 171 G C 0.795 175.725 174.900 0.051 0.000 0.991 171 G CA -0.220 44.905 45.100 0.040 0.000 0.629 171 G HN 0.532 nan 8.290 nan 0.000 0.517 172 K N 0.149 120.586 120.400 0.062 0.000 2.399 172 K HA 0.268 4.588 4.320 -0.000 0.000 0.204 172 K C 1.470 178.138 176.600 0.113 0.000 1.023 172 K CA 0.306 56.638 56.287 0.074 0.000 1.127 172 K CB 0.596 33.136 32.500 0.066 0.000 0.856 172 K HN 0.367 nan 8.250 nan 0.000 0.514 173 E N 1.289 121.566 120.200 0.129 0.000 2.077 173 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 173 E C 1.687 178.402 176.600 0.193 0.000 0.989 173 E CA 1.258 57.781 56.400 0.205 0.000 0.800 173 E CB 0.074 29.909 29.700 0.224 0.000 0.746 173 E HN -0.015 nan 8.360 nan 0.000 0.452 174 K N 0.583 121.059 120.400 0.127 0.000 2.097 174 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 174 K C 2.108 178.742 176.600 0.058 0.000 1.049 174 K CA 1.271 57.613 56.287 0.091 0.000 0.933 174 K CB -0.029 32.510 32.500 0.065 0.000 0.717 174 K HN 0.125 nan 8.250 nan 0.000 0.442 175 Q N -0.811 119.024 119.800 0.059 0.000 2.079 175 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 175 Q C 1.948 177.949 176.000 0.002 0.000 0.974 175 Q CA 1.505 57.322 55.803 0.023 0.000 0.840 175 Q CB -0.231 28.524 28.738 0.029 0.000 0.898 175 Q HN 0.354 nan 8.270 nan 0.000 0.430 176 F N 1.524 121.411 119.950 -0.105 0.000 2.095 176 F HA -0.183 4.344 4.527 0.000 0.000 0.298 176 F C 1.806 177.457 175.800 -0.249 0.000 1.104 176 F CA 2.090 59.969 58.000 -0.201 0.000 1.232 176 F CB -0.044 38.789 39.000 -0.278 0.000 0.987 176 F HN 0.138 nan 8.300 nan 0.000 0.475 177 E N -0.303 119.825 120.200 -0.121 0.000 2.072 177 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 177 E C 2.039 178.500 176.600 -0.231 0.000 0.985 177 E CA 1.255 57.541 56.400 -0.190 0.000 0.801 177 E CB -0.468 29.264 29.700 0.053 0.000 0.750 177 E HN 0.554 nan 8.360 nan 0.000 0.452 178 D N 0.585 120.897 120.400 -0.146 0.000 2.117 178 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 178 D C 1.920 178.100 176.300 -0.200 0.000 0.982 178 D CA 1.301 55.223 54.000 -0.131 0.000 0.828 178 D CB 0.142 40.899 40.800 -0.072 0.000 0.967 178 D HN 0.120 nan 8.370 nan 0.000 0.464 179 A N 0.485 123.155 122.820 -0.250 0.000 1.968 179 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 179 A C 2.206 179.586 177.584 -0.340 0.000 1.169 179 A CA 0.609 52.493 52.037 -0.254 0.000 0.638 179 A CB -0.460 18.401 19.000 -0.230 0.000 0.812 179 A HN 0.332 nan 8.150 nan 0.000 0.446 180 I N -0.540 119.701 120.570 -0.549 0.000 2.353 180 I HA -0.114 4.056 4.170 -0.000 0.000 0.248 180 I C 2.218 178.063 176.117 -0.454 0.000 1.119 180 I CA 1.078 62.028 61.300 -0.583 0.000 1.417 180 I CB -0.039 37.336 38.000 -1.042 0.000 1.078 180 I HN 0.096 nan 8.210 nan 0.000 0.421 181 V N 0.802 120.439 119.914 -0.462 0.000 2.358 181 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 181 V C 2.637 178.513 176.094 -0.364 0.000 1.047 181 V CA 1.898 63.868 62.300 -0.549 0.000 1.035 181 V CB -0.797 30.795 31.823 -0.385 0.000 0.658 181 V HN 0.359 nan 8.190 nan 0.000 0.452 182 R N -0.361 119.999 120.500 -0.233 0.000 2.091 182 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 182 R C 2.422 178.644 176.300 -0.129 0.000 1.136 182 R CA 1.967 57.978 56.100 -0.148 0.000 0.959 182 R CB -0.674 29.559 30.300 -0.112 0.000 0.856 182 R HN 0.505 nan 8.270 nan 0.000 0.437 183 T N 1.496 115.967 114.554 -0.139 0.000 2.708 183 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 183 T C 1.843 176.496 174.700 -0.080 0.000 1.037 183 T CA 1.102 63.161 62.100 -0.068 0.000 1.146 183 T CB -0.118 68.742 68.868 -0.014 0.000 0.865 183 T HN 0.143 nan 8.240 nan 0.000 0.435 184 L N 0.706 121.838 121.223 -0.152 0.000 2.141 184 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 184 L C 2.811 179.619 176.870 -0.103 0.000 1.094 184 L CA 0.912 55.691 54.840 -0.100 0.000 0.763 184 L CB -0.449 41.507 42.059 -0.171 0.000 0.908 184 L HN 0.163 nan 8.230 nan 0.000 0.437 185 E N -0.042 120.085 120.200 -0.122 0.000 2.204 185 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 185 E C 2.180 178.723 176.600 -0.095 0.000 0.990 185 E CA 1.262 57.625 56.400 -0.063 0.000 0.821 185 E CB -0.041 29.636 29.700 -0.038 0.000 0.750 185 E HN 0.556 nan 8.360 nan 0.000 0.477 186 M N -0.307 119.244 119.600 -0.082 0.000 2.287 186 M HA -0.063 4.417 4.480 -0.000 0.000 0.266 186 M C 2.150 178.394 176.300 -0.094 0.000 1.079 186 M CA 0.432 55.702 55.300 -0.051 0.000 1.146 186 M CB -0.061 32.544 32.600 0.010 0.000 1.374 186 M HN 0.032 nan 8.290 nan 0.000 0.435 187 L N 1.690 122.843 121.223 -0.117 0.000 2.265 187 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 187 L C 2.288 178.869 176.870 -0.482 0.000 1.117 187 L CA 1.684 56.453 54.840 -0.117 0.000 0.782 187 L CB -0.598 41.482 42.059 0.034 0.000 0.914 187 L HN 0.265 nan 8.230 nan 0.000 0.441 188 K N -0.945 118.963 120.400 -0.819 0.000 2.442 188 K HA -0.171 4.149 4.320 -0.000 0.000 0.198 188 K C 1.590 177.817 176.600 -0.622 0.000 1.042 188 K CA 1.120 56.547 56.287 -1.433 0.000 0.958 188 K CB -0.284 31.651 32.500 -0.942 0.000 0.766 188 K HN 0.325 nan 8.250 nan 0.000 0.474 189 K N 0.795 121.008 120.400 -0.312 0.000 2.366 189 K HA 0.083 4.403 4.320 -0.000 0.000 0.198 189 K C 0.626 177.190 176.600 -0.060 0.000 1.044 189 K CA 0.285 56.487 56.287 -0.142 0.000 0.973 189 K CB 0.135 32.574 32.500 -0.102 0.000 0.767 189 K HN 0.254 nan 8.250 nan 0.000 0.475 190 A N 3.101 125.922 122.820 0.002 0.000 2.462 190 A HA 0.199 4.519 4.320 -0.000 0.000 0.243 190 A C -2.323 175.406 177.584 0.240 0.000 1.076 190 A CA -1.244 50.895 52.037 0.171 0.000 0.773 190 A CB -0.167 19.085 19.000 0.420 0.000 1.010 190 A HN -0.045 nan 8.150 nan 0.000 0.493 191 P HA 0.286 nan 4.420 nan 0.000 0.268 191 P C 0.971 178.459 177.300 0.313 0.000 1.205 191 P CA 1.504 64.711 63.100 0.178 0.000 0.771 191 P CB 0.650 32.405 31.700 0.093 0.000 0.858 192 G N 1.822 110.771 108.800 0.248 0.000 2.184 192 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 192 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 192 G C 0.011 175.099 174.900 0.313 0.000 0.975 192 G CA -0.298 44.970 45.100 0.279 0.000 0.642 192 G HN 0.563 nan 8.290 nan 0.000 0.536 193 F N 1.079 121.056 119.950 0.046 0.000 2.543 193 F HA 0.529 5.056 4.527 0.000 0.000 0.375 193 F C 1.259 176.875 175.800 -0.307 0.000 1.075 193 F CA -0.036 57.706 58.000 -0.430 0.000 1.225 193 F CB 0.400 39.178 39.000 -0.369 0.000 1.099 193 F HN -0.037 nan 8.300 nan 0.000 0.561 194 L N 5.829 126.509 121.223 -0.906 0.000 2.858 194 L HA 0.478 4.818 4.340 -0.000 0.000 0.251 194 L C 0.555 177.040 176.870 -0.642 0.000 1.149 194 L CA 0.171 54.684 54.840 -0.546 0.000 0.955 194 L CB -0.294 41.566 42.059 -0.332 0.000 1.289 194 L HN 0.922 nan 8.230 nan 0.000 0.542 195 G N 0.349 108.403 108.800 -1.244 0.000 2.326 195 G HA2 0.415 4.375 3.960 -0.000 0.000 0.413 195 G HA3 0.415 4.375 3.960 -0.000 0.000 0.413 195 G C -1.806 172.746 174.900 -0.581 0.000 1.444 195 G CA -0.248 44.463 45.100 -0.648 0.000 1.002 195 G HN 0.199 nan 8.290 nan 0.000 0.649 196 A N 0.339 123.136 122.820 -0.039 0.000 2.594 196 A HA 1.058 5.378 4.320 -0.000 0.000 0.295 196 A C -0.294 177.446 177.584 0.260 0.000 1.071 196 A CA 0.188 52.326 52.037 0.168 0.000 0.685 196 A CB 1.660 20.867 19.000 0.345 0.000 1.285 196 A HN 2.306 nan 8.150 nan 0.000 0.405 197 M N 0.268 120.045 119.600 0.294 0.000 2.575 197 M HA 0.821 5.301 4.480 -0.000 0.000 0.284 197 M C -1.782 174.700 176.300 0.302 0.000 1.253 197 M CA -0.917 54.557 55.300 0.290 0.000 0.861 197 M CB 2.022 34.730 32.600 0.181 0.000 1.733 197 M HN 0.288 nan 8.290 nan 0.000 0.462 198 V N 2.749 122.850 119.914 0.311 0.000 2.409 198 V HA 0.520 4.640 4.120 -0.000 0.000 0.291 198 V C -0.966 175.272 176.094 0.241 0.000 1.020 198 V CA -0.598 61.859 62.300 0.262 0.000 0.848 198 V CB 1.627 33.596 31.823 0.244 0.000 0.990 198 V HN 0.651 nan 8.190 nan 0.000 0.430 199 L N 5.040 126.378 121.223 0.192 0.000 2.296 199 L HA 0.557 4.897 4.340 -0.000 0.000 0.286 199 L C -0.052 176.989 176.870 0.285 0.000 1.023 199 L CA -0.147 54.774 54.840 0.135 0.000 0.812 199 L CB 1.454 43.384 42.059 -0.215 0.000 1.223 199 L HN 0.597 nan 8.230 nan 0.000 0.421 200 K N 3.264 123.840 120.400 0.292 0.000 2.307 200 K HA 0.300 4.620 4.320 -0.000 0.000 0.263 200 K C -0.311 176.324 176.600 0.059 0.000 0.973 200 K CA -0.561 55.779 56.287 0.088 0.000 0.846 200 K CB 1.144 33.690 32.500 0.077 0.000 1.100 200 K HN 0.653 nan 8.250 nan 0.000 0.438 201 E N 4.911 125.056 120.200 -0.093 0.000 2.376 201 E HA -0.009 4.341 4.350 -0.000 0.000 0.266 201 E C 0.624 177.029 176.600 -0.325 0.000 1.009 201 E CA 0.001 56.179 56.400 -0.369 0.000 0.902 201 E CB 0.498 29.965 29.700 -0.388 0.000 0.972 201 E HN 0.720 nan 8.360 nan 0.000 0.439 202 I N 1.072 121.408 120.570 -0.390 0.000 4.181 202 I HA 0.492 4.662 4.170 -0.000 0.000 0.331 202 I C 0.627 176.485 176.117 -0.432 0.000 1.312 202 I CA -0.028 61.063 61.300 -0.348 0.000 1.146 202 I CB 0.742 38.539 38.000 -0.338 0.000 1.074 202 I HN 0.539 nan 8.210 nan 0.000 0.402 203 G N 0.745 109.258 108.800 -0.479 0.000 2.333 203 G HA2 0.406 4.366 3.960 -0.000 0.000 0.288 203 G HA3 0.406 4.366 3.960 -0.000 0.000 0.288 203 G C -1.797 172.823 174.900 -0.467 0.000 1.286 203 G CA -0.260 44.580 45.100 -0.433 0.000 0.865 203 G HN -0.034 nan 8.290 nan 0.000 0.506 204 V N 0.111 119.794 119.914 -0.385 0.000 2.760 204 V HA 0.675 4.795 4.120 -0.000 0.000 0.309 204 V C 0.315 176.208 176.094 -0.336 0.000 1.077 204 V CA -0.500 61.523 62.300 -0.462 0.000 0.910 204 V CB 1.722 33.190 31.823 -0.593 0.000 1.008 204 V HN 1.134 nan 8.190 nan 0.000 0.424 205 S N 2.907 118.367 115.700 -0.400 0.000 2.405 205 S HA 0.312 4.782 4.470 -0.000 0.000 0.291 205 S C 1.433 175.813 174.600 -0.368 0.000 1.137 205 S CA 0.206 58.213 58.200 -0.321 0.000 1.061 205 S CB 0.587 63.657 63.200 -0.217 0.000 1.001 205 S HN 1.074 nan 8.310 nan 0.000 0.507 206 G N 4.974 113.479 108.800 -0.491 0.000 2.422 206 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 206 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 206 G C 1.226 175.777 174.900 -0.582 0.000 1.146 206 G CA 0.775 45.515 45.100 -0.600 0.000 0.769 206 G HN 0.764 nan 8.290 nan 0.000 0.547 207 I N 0.912 121.137 120.570 -0.575 0.000 2.226 207 I HA -0.038 4.132 4.170 -0.000 0.000 0.245 207 I C 2.756 178.613 176.117 -0.434 0.000 1.100 207 I CA 1.489 62.441 61.300 -0.579 0.000 1.374 207 I CB -0.220 37.443 38.000 -0.563 0.000 1.057 207 I HN 0.186 nan 8.210 nan 0.000 0.413 208 G N -0.780 107.737 108.800 -0.472 0.000 2.471 208 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 208 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 208 G C 1.443 176.261 174.900 -0.137 0.000 1.125 208 G CA 0.830 45.727 45.100 -0.338 0.000 0.775 208 G HN 0.475 nan 8.290 nan 0.000 0.548 209 S N 0.653 116.241 115.700 -0.187 0.000 2.605 209 S HA 0.215 4.685 4.470 -0.000 0.000 0.217 209 S C 1.127 175.697 174.600 -0.050 0.000 0.958 209 S CA -0.162 57.990 58.200 -0.080 0.000 0.919 209 S CB -0.154 63.020 63.200 -0.043 0.000 0.780 209 S HN 0.392 nan 8.310 nan 0.000 0.507 210 M N 0.964 120.498 119.600 -0.111 0.000 2.302 210 M HA -0.177 4.303 4.480 -0.000 0.000 0.200 210 M C -0.851 175.303 176.300 -0.243 0.000 0.366 210 M CA 0.750 56.012 55.300 -0.063 0.000 0.440 210 M CB -1.461 31.297 32.600 0.263 0.000 1.475 210 M HN 0.301 nan 8.290 nan 0.000 0.905 211 Q N 0.563 120.060 119.800 -0.506 0.000 2.466 211 Q HA 0.590 4.930 4.340 -0.000 0.000 0.242 211 Q C -0.606 175.090 176.000 -0.506 0.000 1.046 211 Q CA 0.217 55.863 55.803 -0.262 0.000 0.841 211 Q CB 0.533 29.302 28.738 0.052 0.000 1.193 211 Q HN 0.282 nan 8.270 nan 0.000 0.508 212 F N -0.803 119.199 119.950 0.086 0.000 2.585 212 F HA 0.661 5.188 4.527 0.000 0.000 0.350 212 F C 1.419 177.251 175.800 0.054 0.000 1.074 212 F CA -0.808 57.209 58.000 0.029 0.000 1.032 212 F CB 0.508 39.529 39.000 0.035 0.000 1.330 212 F HN 0.399 nan 8.300 nan 0.000 0.495 213 G N -0.222 108.723 108.800 0.241 0.000 2.525 213 G HA2 0.378 4.338 3.960 -0.000 0.000 0.276 213 G HA3 0.378 4.338 3.960 -0.000 0.000 0.276 213 G C 0.880 175.861 174.900 0.136 0.000 1.388 213 G CA -0.061 45.120 45.100 0.136 0.000 1.050 213 G HN 0.836 nan 8.290 nan 0.000 0.520 214 A N -0.620 122.240 122.820 0.067 0.000 1.883 214 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 214 A C 2.242 179.913 177.584 0.145 0.000 1.186 214 A CA 2.291 54.355 52.037 0.045 0.000 0.624 214 A CB -0.599 18.449 19.000 0.081 0.000 0.822 214 A HN 0.671 nan 8.150 nan 0.000 0.444 215 K N -0.682 119.808 120.400 0.151 0.000 2.009 215 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 215 K C 2.032 178.679 176.600 0.078 0.000 1.049 215 K CA 1.763 58.136 56.287 0.143 0.000 0.929 215 K CB -0.649 31.890 32.500 0.065 0.000 0.714 215 K HN 0.369 nan 8.250 nan 0.000 0.440 216 G N 0.349 109.154 108.800 0.007 0.000 2.422 216 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 216 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 216 G C 1.339 176.219 174.900 -0.034 0.000 1.140 216 G CA 0.576 45.538 45.100 -0.229 0.000 0.775 216 G HN 0.451 nan 8.290 nan 0.000 0.545 217 F N 1.238 121.192 119.950 0.007 0.000 2.102 217 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 217 F C 2.719 178.466 175.800 -0.087 0.000 1.105 217 F CA 1.865 59.860 58.000 -0.009 0.000 1.239 217 F CB -0.130 38.803 39.000 -0.112 0.000 0.991 217 F HN 0.180 nan 8.300 nan 0.000 0.474 218 H N 0.245 119.411 119.070 0.160 0.000 2.387 218 H HA -0.132 4.424 4.556 0.000 0.000 0.299 218 H C 2.170 177.455 175.328 -0.071 0.000 1.090 218 H CA 1.873 57.931 56.048 0.017 0.000 1.332 218 H CB -0.699 29.118 29.762 0.093 0.000 1.386 218 H HN 0.496 nan 8.280 nan 0.000 0.516 219 Q N 0.163 119.975 119.800 0.020 0.000 2.124 219 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 219 Q C 2.594 178.543 176.000 -0.085 0.000 0.977 219 Q CA 1.138 56.897 55.803 -0.074 0.000 0.850 219 Q CB 0.101 28.732 28.738 -0.178 0.000 0.901 219 Q HN 0.181 nan 8.270 nan 0.000 0.429 220 V N 1.082 120.948 119.914 -0.080 0.000 2.307 220 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 220 V C 2.138 178.252 176.094 0.034 0.000 1.045 220 V CA 1.490 63.826 62.300 0.060 0.000 1.024 220 V CB -0.446 31.463 31.823 0.143 0.000 0.651 220 V HN 0.381 nan 8.190 nan 0.000 0.449 221 L N -0.397 120.749 121.223 -0.128 0.000 2.201 221 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 221 L C 2.143 179.006 176.870 -0.012 0.000 1.105 221 L CA 1.481 56.247 54.840 -0.124 0.000 0.775 221 L CB -0.442 41.445 42.059 -0.287 0.000 0.913 221 L HN 0.426 nan 8.230 nan 0.000 0.440 222 E N -0.873 119.329 120.200 0.003 0.000 2.474 222 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 222 E C 0.381 176.990 176.600 0.015 0.000 1.039 222 E CA -0.343 56.067 56.400 0.017 0.000 0.881 222 E CB 0.275 29.983 29.700 0.013 0.000 0.970 222 E HN 0.259 nan 8.360 nan 0.000 0.486 223 N N 2.079 120.801 118.700 0.037 0.000 2.475 223 N HA 0.004 4.744 4.740 -0.000 0.000 0.267 223 N C -1.604 173.864 175.510 -0.070 0.000 1.169 223 N CA -0.953 52.087 53.050 -0.016 0.000 0.947 223 N CB 1.115 39.626 38.487 0.040 0.000 1.061 223 N HN -0.001 nan 8.380 nan 0.000 0.466 224 P HA 0.094 nan 4.420 nan 0.000 0.236 224 P C 0.582 177.682 177.300 -0.333 0.000 1.177 224 P CA 0.783 63.809 63.100 -0.124 0.000 0.773 224 P CB 0.563 32.208 31.700 -0.092 0.000 0.878 225 G N -0.183 108.192 108.800 -0.707 0.000 2.336 225 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.194 225 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.194 225 G C 0.724 175.293 174.900 -0.551 0.000 0.999 225 G CA 0.307 44.638 45.100 -1.282 0.000 0.669 225 G HN 0.467 nan 8.290 nan 0.000 0.482 226 S N -0.152 115.371 115.700 -0.295 0.000 2.664 226 S HA 0.717 5.187 4.470 -0.000 0.000 0.245 226 S C 0.165 174.688 174.600 -0.127 0.000 1.019 226 S CA -0.344 57.749 58.200 -0.178 0.000 0.996 226 S CB 0.216 63.331 63.200 -0.143 0.000 0.878 226 S HN 0.470 nan 8.310 nan 0.000 0.493 227 L N 1.748 122.906 121.223 -0.109 0.000 2.406 227 L HA 0.576 4.916 4.340 -0.000 0.000 0.272 227 L C -0.855 175.892 176.870 -0.204 0.000 0.980 227 L CA -0.728 54.038 54.840 -0.122 0.000 0.831 227 L CB 1.993 43.982 42.059 -0.117 0.000 1.253 227 L HN 0.006 nan 8.230 nan 0.000 0.406 228 E N 3.966 124.008 120.200 -0.263 0.000 2.354 228 E HA 0.256 4.606 4.350 -0.000 0.000 0.269 228 E C -2.250 174.087 176.600 -0.437 0.000 1.036 228 E CA -1.277 54.798 56.400 -0.542 0.000 0.876 228 E CB 0.306 29.851 29.700 -0.258 0.000 1.009 228 E HN 0.236 nan 8.360 nan 0.000 0.416 229 P HA -0.020 nan 4.420 nan 0.000 0.271 229 P C -0.545 176.629 177.300 -0.210 0.000 1.233 229 P CA -0.313 62.516 63.100 -0.452 0.000 0.789 229 P CB 0.437 31.650 31.700 -0.812 0.000 0.951 230 D N 2.111 122.344 120.400 -0.278 0.000 2.363 230 D HA 0.007 4.647 4.640 -0.000 0.000 0.263 230 D C -1.241 174.891 176.300 -0.280 0.000 1.258 230 D CA -1.850 52.035 54.000 -0.191 0.000 0.907 230 D CB 0.240 40.953 40.800 -0.144 0.000 1.107 230 D HN 0.177 nan 8.370 nan 0.000 0.495 231 P HA -0.093 nan 4.420 nan 0.000 0.226 231 P C 0.400 177.533 177.300 -0.278 0.000 1.153 231 P CA 0.501 63.252 63.100 -0.580 0.000 0.777 231 P CB 0.408 31.568 31.700 -0.901 0.000 0.794 232 N N -0.206 118.388 118.700 -0.176 0.000 2.461 232 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 232 N C 1.222 176.696 175.510 -0.061 0.000 1.134 232 N CA 0.294 53.278 53.050 -0.111 0.000 0.878 232 N CB -0.779 37.658 38.487 -0.085 0.000 0.972 232 N HN 0.333 nan 8.380 nan 0.000 0.456 233 N N 0.975 119.663 118.700 -0.020 0.000 2.362 233 N HA 0.008 4.748 4.740 -0.000 0.000 0.204 233 N C -0.597 174.987 175.510 0.124 0.000 1.166 233 N CA -0.088 52.992 53.050 0.049 0.000 0.831 233 N CB 0.481 38.991 38.487 0.038 0.000 1.008 233 N HN -0.142 nan 8.380 nan 0.000 0.472 234 V N 2.679 122.606 119.914 0.022 0.000 2.508 234 V HA 0.049 4.169 4.120 -0.000 0.000 0.281 234 V C 1.368 177.370 176.094 -0.154 0.000 1.041 234 V CA 0.086 62.289 62.300 -0.162 0.000 1.016 234 V CB 1.386 32.980 31.823 -0.382 0.000 0.984 234 V HN 0.312 nan 8.190 nan 0.000 0.478 235 M N 4.928 124.468 119.600 -0.100 0.000 2.495 235 M HA 0.209 4.689 4.480 -0.000 0.000 0.237 235 M C -0.012 176.347 176.300 0.098 0.000 1.131 235 M CA 0.643 55.960 55.300 0.028 0.000 1.032 235 M CB -0.713 31.949 32.600 0.103 0.000 1.513 235 M HN 0.784 nan 8.290 nan 0.000 0.488 236 Y N -1.799 118.463 120.300 -0.063 0.000 2.492 236 Y HA 0.684 5.234 4.550 -0.000 0.000 0.346 236 Y C 0.131 175.982 175.900 -0.082 0.000 0.997 236 Y CA -1.996 56.064 58.100 -0.068 0.000 1.025 236 Y CB 0.348 38.764 38.460 -0.073 0.000 1.263 236 Y HN 0.053 nan 8.280 nan 0.000 0.454 237 S N 0.936 116.673 115.700 0.061 0.000 2.624 237 S HA 0.217 4.687 4.470 -0.000 0.000 0.263 237 S C 0.842 175.451 174.600 0.015 0.000 1.287 237 S CA -0.208 57.994 58.200 0.003 0.000 0.990 237 S CB 1.257 64.481 63.200 0.041 0.000 0.950 237 S HN 0.720 nan 8.310 nan 0.000 0.561 238 V N 2.085 121.951 119.914 -0.081 0.000 2.255 238 V HA -0.084 4.036 4.120 -0.000 0.000 0.247 238 V C -0.700 175.228 176.094 -0.276 0.000 1.051 238 V CA 2.048 64.196 62.300 -0.253 0.000 1.018 238 V CB -1.918 29.567 31.823 -0.563 0.000 0.641 238 V HN 0.756 nan 8.190 nan 0.000 0.445 239 P HA -0.126 nan 4.420 nan 0.000 0.220 239 P C 1.478 178.707 177.300 -0.119 0.000 1.148 239 P CA 1.155 64.126 63.100 -0.215 0.000 0.803 239 P CB -0.060 31.557 31.700 -0.138 0.000 0.782 240 E N -0.429 119.740 120.200 -0.052 0.000 2.265 240 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 240 E C 1.589 178.131 176.600 -0.095 0.000 0.996 240 E CA 1.015 57.392 56.400 -0.037 0.000 0.832 240 E CB -0.331 29.386 29.700 0.029 0.000 0.756 240 E HN 0.204 nan 8.360 nan 0.000 0.491 241 A N 1.181 123.935 122.820 -0.109 0.000 2.345 241 A HA 0.038 4.358 4.320 -0.000 0.000 0.225 241 A C 0.768 178.263 177.584 -0.147 0.000 1.243 241 A CA -0.278 51.650 52.037 -0.182 0.000 0.875 241 A CB -0.041 18.828 19.000 -0.218 0.000 0.929 241 A HN -0.043 nan 8.150 nan 0.000 0.502 242 K N 1.813 122.120 120.400 -0.156 0.000 2.447 242 K HA 0.011 4.331 4.320 -0.000 0.000 0.281 242 K C -0.625 175.907 176.600 -0.114 0.000 1.031 242 K CA -0.175 56.012 56.287 -0.165 0.000 1.019 242 K CB 0.144 32.540 32.500 -0.174 0.000 0.918 242 K HN 0.389 nan 8.250 nan 0.000 0.476 243 N N 2.493 121.135 118.700 -0.097 0.000 2.530 243 N HA 0.083 4.823 4.740 -0.000 0.000 0.273 243 N C -0.884 174.585 175.510 -0.067 0.000 1.173 243 N CA 0.306 53.320 53.050 -0.060 0.000 0.967 243 N CB 1.353 39.826 38.487 -0.023 0.000 1.109 243 N HN 0.486 nan 8.380 nan 0.000 0.453 244 T N 2.706 117.230 114.554 -0.050 0.000 2.812 244 T HA 0.359 4.709 4.350 -0.000 0.000 0.282 244 T C -2.339 172.345 174.700 -0.026 0.000 0.990 244 T CA -1.106 60.972 62.100 -0.038 0.000 0.960 244 T CB 1.749 70.597 68.868 -0.033 0.000 0.948 244 T HN 0.261 nan 8.240 nan 0.000 0.438 245 P HA 0.122 nan 4.420 nan 0.000 0.265 245 P C -0.235 177.050 177.300 -0.025 0.000 1.187 245 P CA -0.338 62.759 63.100 -0.006 0.000 0.766 245 P CB 0.419 32.129 31.700 0.017 0.000 0.820 246 Q N 2.334 122.110 119.800 -0.040 0.000 2.286 246 Q HA -0.018 4.322 4.340 -0.000 0.000 0.290 246 Q C -0.521 175.394 176.000 -0.141 0.000 1.049 246 Q CA 1.031 56.758 55.803 -0.127 0.000 0.923 246 Q CB 0.150 28.808 28.738 -0.134 0.000 1.183 246 Q HN 0.322 nan 8.270 nan 0.000 0.383 247 Q N 2.779 122.456 119.800 -0.205 0.000 2.274 247 Q HA 0.492 4.832 4.340 -0.000 0.000 0.260 247 Q C -1.220 174.638 176.000 -0.237 0.000 0.974 247 Q CA -0.544 55.213 55.803 -0.077 0.000 0.876 247 Q CB 1.489 30.258 28.738 0.051 0.000 1.297 247 Q HN 0.633 nan 8.270 nan 0.000 0.446 248 Y N 0.593 120.934 120.300 0.068 0.000 2.553 248 Y HA 0.484 5.034 4.550 0.000 0.000 0.347 248 Y C -0.528 175.435 175.900 0.106 0.000 1.019 248 Y CA -1.178 56.979 58.100 0.094 0.000 1.032 248 Y CB 1.559 40.027 38.460 0.014 0.000 1.284 248 Y HN 0.393 nan 8.280 nan 0.000 0.466 249 I N 3.016 123.684 120.570 0.165 0.000 2.433 249 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 249 I C -0.767 175.402 176.117 0.087 0.000 1.001 249 I CA -1.030 60.233 61.300 -0.063 0.000 1.119 249 I CB 1.458 39.160 38.000 -0.497 0.000 1.289 249 I HN 0.276 nan 8.210 nan 0.000 0.438 250 V N 6.335 126.345 119.914 0.160 0.000 2.333 250 V HA 0.261 4.381 4.120 -0.000 0.000 0.274 250 V C -0.220 175.986 176.094 0.186 0.000 1.028 250 V CA -0.582 61.835 62.300 0.196 0.000 0.851 250 V CB 0.892 32.849 31.823 0.223 0.000 1.000 250 V HN 0.716 nan 8.190 nan 0.000 0.456 251 H N 4.257 123.389 119.070 0.105 0.000 2.551 251 H HA 0.725 5.281 4.556 -0.000 0.000 0.321 251 H C -1.215 174.183 175.328 0.116 0.000 1.028 251 H CA -0.564 55.560 56.048 0.128 0.000 1.215 251 H CB 1.463 31.334 29.762 0.180 0.000 1.414 251 H HN 0.459 nan 8.280 nan 0.000 0.480 252 V N 5.576 125.528 119.914 0.063 0.000 2.531 252 V HA 0.231 4.351 4.120 -0.000 0.000 0.301 252 V C -0.319 175.618 176.094 -0.262 0.000 1.034 252 V CA -0.918 61.349 62.300 -0.054 0.000 0.865 252 V CB 1.637 33.534 31.823 0.124 0.000 0.995 252 V HN 0.839 nan 8.190 nan 0.000 0.424 253 E N 2.984 122.875 120.200 -0.514 0.000 2.214 253 E HA 0.567 4.917 4.350 -0.000 0.000 0.274 253 E C -1.567 174.563 176.600 -0.783 0.000 0.977 253 E CA -0.482 55.663 56.400 -0.425 0.000 0.827 253 E CB 2.244 31.814 29.700 -0.216 0.000 1.130 253 E HN 0.630 nan 8.360 nan 0.000 0.394 254 W N -0.660 120.570 121.300 -0.117 0.000 3.107 254 W HA 0.400 5.060 4.660 -0.000 0.000 0.331 254 W C 0.668 177.160 176.519 -0.046 0.000 1.204 254 W CA -0.633 56.667 57.345 -0.076 0.000 1.184 254 W CB 1.264 30.702 29.460 -0.037 0.000 1.421 254 W HN 0.654 nan 8.180 nan 0.000 0.544 255 A N 1.581 124.542 122.820 0.235 0.000 1.940 255 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 255 A C 0.394 178.048 177.584 0.117 0.000 1.176 255 A CA 2.345 54.460 52.037 0.129 0.000 0.631 255 A CB -0.795 18.275 19.000 0.117 0.000 0.814 255 A HN 0.722 nan 8.150 nan 0.000 0.446 256 N N -4.978 113.809 118.700 0.145 0.000 3.179 256 N HA 0.218 4.958 4.740 -0.000 0.000 0.250 256 N C 0.192 175.735 175.510 0.056 0.000 1.507 256 N CA 0.096 53.198 53.050 0.087 0.000 0.883 256 N CB -0.001 38.523 38.487 0.061 0.000 1.435 256 N HN -0.046 nan 8.380 nan 0.000 0.532 257 T N -4.139 110.423 114.554 0.013 0.000 2.951 257 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 257 T C 0.602 175.243 174.700 -0.098 0.000 1.073 257 T CA 1.348 63.418 62.100 -0.051 0.000 1.134 257 T CB -0.446 68.394 68.868 -0.045 0.000 0.884 257 T HN 0.433 nan 8.240 nan 0.000 0.479 258 D N 2.073 122.461 120.400 -0.019 0.000 2.117 258 D HA 0.061 4.701 4.640 -0.000 0.000 0.198 258 D C 2.504 178.836 176.300 0.052 0.000 0.982 258 D CA 1.438 55.474 54.000 0.060 0.000 0.828 258 D CB -0.610 40.277 40.800 0.145 0.000 0.967 258 D HN 0.547 nan 8.370 nan 0.000 0.464 259 A N 1.086 123.910 122.820 0.007 0.000 1.933 259 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 259 A C 2.284 179.550 177.584 -0.531 0.000 1.175 259 A CA 0.919 52.931 52.037 -0.041 0.000 0.628 259 A CB -0.832 18.270 19.000 0.169 0.000 0.814 259 A HN 0.276 nan 8.150 nan 0.000 0.444 260 L N -1.068 119.774 121.223 -0.636 0.000 1.989 260 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 260 L C 2.685 179.001 176.870 -0.923 0.000 1.071 260 L CA 2.335 56.419 54.840 -1.260 0.000 0.749 260 L CB -0.230 41.474 42.059 -0.593 0.000 0.890 260 L HN 0.594 nan 8.230 nan 0.000 0.431 261 M N -1.112 118.132 119.600 -0.593 0.000 2.086 261 M HA -0.257 4.223 4.480 -0.000 0.000 0.261 261 M C 2.023 177.920 176.300 -0.671 0.000 1.067 261 M CA 2.068 56.987 55.300 -0.634 0.000 1.116 261 M CB -0.184 32.000 32.600 -0.694 0.000 1.348 261 M HN 0.209 nan 8.290 nan 0.000 0.407 262 F N -0.180 119.575 119.950 -0.326 0.000 2.293 262 F HA 0.130 4.657 4.527 0.000 0.000 0.297 262 F C 2.458 178.096 175.800 -0.270 0.000 1.089 262 F CA 1.187 59.043 58.000 -0.241 0.000 1.377 262 F CB -1.228 37.673 39.000 -0.165 0.000 1.051 262 F HN 0.247 nan 8.300 nan 0.000 0.511 263 G N 0.001 108.600 108.800 -0.335 0.000 2.404 263 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.214 263 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.214 263 G C 1.680 176.445 174.900 -0.226 0.000 1.189 263 G CA 0.581 45.464 45.100 -0.361 0.000 0.789 263 G HN 0.028 nan 8.290 nan 0.000 0.533 264 M N 1.328 120.650 119.600 -0.463 0.000 2.149 264 M HA -0.045 4.435 4.480 -0.000 0.000 0.261 264 M C 2.737 178.945 176.300 -0.154 0.000 1.064 264 M CA 1.326 56.533 55.300 -0.155 0.000 1.102 264 M CB -1.576 30.881 32.600 -0.238 0.000 1.369 264 M HN 0.292 nan 8.290 nan 0.000 0.408 265 G N -0.711 107.962 108.800 -0.211 0.000 2.509 265 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 265 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 265 G C 1.760 176.643 174.900 -0.028 0.000 1.124 265 G CA 0.334 45.353 45.100 -0.135 0.000 0.776 265 G HN 0.426 nan 8.290 nan 0.000 0.547 266 R N 0.348 120.852 120.500 0.007 0.000 2.139 266 R HA -0.125 4.215 4.340 -0.000 0.000 0.243 266 R C 2.701 179.054 176.300 0.089 0.000 1.145 266 R CA 1.736 57.880 56.100 0.075 0.000 0.976 266 R CB -0.317 30.040 30.300 0.095 0.000 0.866 266 R HN 0.418 nan 8.270 nan 0.000 0.449 267 V N -1.572 118.343 119.914 0.001 0.000 2.913 267 V HA -0.094 4.026 4.120 -0.000 0.000 0.260 267 V C 1.573 177.667 176.094 -0.001 0.000 1.098 267 V CA 1.432 63.695 62.300 -0.063 0.000 1.121 267 V CB -0.276 31.316 31.823 -0.384 0.000 0.714 267 V HN 0.241 nan 8.190 nan 0.000 0.487 268 L N -1.325 119.912 121.223 0.024 0.000 2.537 268 L HA 0.334 4.674 4.340 -0.000 0.000 0.224 268 L C 2.134 179.048 176.870 0.073 0.000 1.065 268 L CA 0.367 55.243 54.840 0.061 0.000 0.860 268 L CB 0.033 42.126 42.059 0.056 0.000 1.086 268 L HN 0.250 nan 8.230 nan 0.000 0.482 269 L N -1.573 119.705 121.223 0.092 0.000 2.556 269 L HA 0.107 4.447 4.340 -0.000 0.000 0.226 269 L C 0.149 177.124 176.870 0.175 0.000 1.089 269 L CA -0.031 54.875 54.840 0.110 0.000 0.864 269 L CB 0.287 42.406 42.059 0.100 0.000 1.067 269 L HN 0.084 nan 8.230 nan 0.000 0.477 270 Y N 2.184 122.494 120.300 0.017 0.000 2.434 270 Y HA 0.348 4.898 4.550 -0.000 0.000 0.341 270 Y C -1.972 173.937 175.900 0.015 0.000 0.965 270 Y CA -3.653 54.455 58.100 0.014 0.000 1.205 270 Y CB 1.001 39.467 38.460 0.011 0.000 1.121 270 Y HN -0.132 nan 8.280 nan 0.000 0.507 271 P HA -0.254 nan 4.420 nan 0.000 0.215 271 P C 1.406 178.534 177.300 -0.288 0.000 1.157 271 P CA 2.082 65.085 63.100 -0.162 0.000 0.874 271 P CB 0.286 31.924 31.700 -0.105 0.000 0.790 272 E N -0.761 119.097 120.200 -0.569 0.000 2.085 272 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 272 E C 1.816 178.224 176.600 -0.320 0.000 0.994 272 E CA 0.963 57.086 56.400 -0.462 0.000 0.801 272 E CB -0.548 28.805 29.700 -0.579 0.000 0.743 272 E HN 0.010 nan 8.360 nan 0.000 0.453 273 L N 1.482 122.495 121.223 -0.350 0.000 2.156 273 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 273 L C 2.457 179.327 176.870 -0.000 0.000 1.095 273 L CA 1.610 56.412 54.840 -0.063 0.000 0.770 273 L CB -0.622 41.507 42.059 0.116 0.000 0.914 273 L HN 0.066 nan 8.230 nan 0.000 0.439 274 R N -1.150 119.339 120.500 -0.019 0.000 2.096 274 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 274 R C 2.057 178.380 176.300 0.039 0.000 1.127 274 R CA 1.316 57.445 56.100 0.048 0.000 0.968 274 R CB 0.012 30.331 30.300 0.032 0.000 0.861 274 R HN 0.402 nan 8.270 nan 0.000 0.440 275 Q N 0.042 119.829 119.800 -0.021 0.000 2.084 275 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 275 Q C 2.228 178.215 176.000 -0.021 0.000 0.978 275 Q CA 1.340 57.127 55.803 -0.027 0.000 0.844 275 Q CB -0.455 28.251 28.738 -0.054 0.000 0.898 275 Q HN 0.244 nan 8.270 nan 0.000 0.426 276 V N 0.830 120.733 119.914 -0.018 0.000 2.358 276 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 276 V C 2.400 178.490 176.094 -0.005 0.000 1.047 276 V CA 1.887 64.174 62.300 -0.021 0.000 1.035 276 V CB -0.745 31.063 31.823 -0.026 0.000 0.658 276 V HN 0.500 nan 8.190 nan 0.000 0.452 277 H N -0.175 118.871 119.070 -0.040 0.000 2.495 277 H HA -0.135 4.421 4.556 -0.000 0.000 0.287 277 H C 1.899 177.223 175.328 -0.006 0.000 1.033 277 H CA 1.368 57.402 56.048 -0.024 0.000 1.307 277 H CB 0.124 29.894 29.762 0.014 0.000 1.401 277 H HN 0.400 nan 8.280 nan 0.000 0.555 278 D N 0.830 121.192 120.400 -0.063 0.000 2.178 278 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 278 D C 1.984 178.214 176.300 -0.118 0.000 0.980 278 D CA 0.912 54.861 54.000 -0.086 0.000 0.842 278 D CB -0.124 40.663 40.800 -0.022 0.000 0.948 278 D HN 0.629 nan 8.370 nan 0.000 0.472 279 E N 0.059 120.194 120.200 -0.109 0.000 2.153 279 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 279 E C 2.196 178.721 176.600 -0.125 0.000 0.988 279 E CA 0.548 56.890 56.400 -0.098 0.000 0.811 279 E CB 0.130 29.778 29.700 -0.087 0.000 0.746 279 E HN 0.133 nan 8.360 nan 0.000 0.466 280 V N 1.531 121.311 119.914 -0.224 0.000 2.307 280 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 280 V C 2.314 178.354 176.094 -0.089 0.000 1.045 280 V CA 1.486 63.659 62.300 -0.213 0.000 1.024 280 V CB -0.450 31.149 31.823 -0.374 0.000 0.651 280 V HN 0.256 nan 8.190 nan 0.000 0.449 281 L N -0.126 120.979 121.223 -0.198 0.000 2.131 281 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 281 L C 2.180 179.040 176.870 -0.017 0.000 1.092 281 L CA 1.388 56.180 54.840 -0.080 0.000 0.759 281 L CB -0.720 41.281 42.059 -0.098 0.000 0.903 281 L HN 0.332 nan 8.230 nan 0.000 0.435 282 D N -0.731 119.652 120.400 -0.028 0.000 2.350 282 D HA -0.121 4.519 4.640 -0.000 0.000 0.216 282 D C 2.028 178.341 176.300 0.023 0.000 0.968 282 D CA 1.532 55.530 54.000 -0.004 0.000 0.894 282 D CB 0.016 40.809 40.800 -0.012 0.000 0.909 282 D HN 0.415 nan 8.370 nan 0.000 0.520 283 T N -2.581 112.005 114.554 0.053 0.000 3.086 283 T HA 0.189 4.539 4.350 -0.000 0.000 0.250 283 T C 0.902 175.646 174.700 0.074 0.000 1.074 283 T CA -0.277 61.870 62.100 0.078 0.000 0.988 283 T CB 0.036 68.987 68.868 0.139 0.000 0.988 283 T HN -0.054 nan 8.240 nan 0.000 0.530 284 L N 1.217 122.484 121.223 0.073 0.000 2.334 284 L HA 0.435 4.775 4.340 -0.000 0.000 0.277 284 L C 1.329 178.232 176.870 0.056 0.000 1.075 284 L CA -0.863 54.019 54.840 0.070 0.000 0.804 284 L CB 1.588 43.697 42.059 0.084 0.000 1.174 284 L HN -0.112 nan 8.230 nan 0.000 0.438 285 V N 2.060 122.017 119.914 0.072 0.000 2.379 285 V HA -0.091 4.029 4.120 -0.000 0.000 0.243 285 V C -0.206 175.975 176.094 0.146 0.000 1.035 285 V CA 1.079 63.432 62.300 0.089 0.000 1.035 285 V CB -0.136 31.739 31.823 0.086 0.000 0.673 285 V HN 0.638 nan 8.190 nan 0.000 0.457 286 Y N -0.557 119.756 120.300 0.022 0.000 2.442 286 Y HA 0.649 5.199 4.550 0.000 0.000 0.344 286 Y C 0.064 175.979 175.900 0.026 0.000 0.976 286 Y CA -0.316 57.793 58.100 0.015 0.000 1.040 286 Y CB 1.463 39.926 38.460 0.005 0.000 1.228 286 Y HN 0.337 nan 8.280 nan 0.000 0.451 287 G N 4.905 113.098 108.800 -1.013 0.000 2.498 287 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.651 287 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.651 287 G C -3.114 171.554 174.900 -0.386 0.000 1.284 287 G CA -0.838 43.793 45.100 -0.782 0.000 0.950 287 G HN 0.612 nan 8.290 nan 0.000 0.511 288 P HA 0.410 nan 4.420 nan 0.000 0.276 288 P C -1.364 175.851 177.300 -0.142 0.000 1.235 288 P CA 0.097 62.971 63.100 -0.377 0.000 0.772 288 P CB 0.893 32.535 31.700 -0.097 0.000 0.871 289 Y N 3.970 124.134 120.300 -0.225 0.000 2.335 289 Y HA 0.492 5.042 4.550 -0.000 0.000 0.338 289 Y C -0.380 175.585 175.900 0.109 0.000 0.977 289 Y CA -0.954 57.125 58.100 -0.036 0.000 1.114 289 Y CB 1.045 39.508 38.460 0.005 0.000 1.182 289 Y HN 0.230 nan 8.280 nan 0.000 0.463 290 I N 7.732 128.139 120.570 -0.272 0.000 2.411 290 I HA 0.437 4.607 4.170 -0.000 0.000 0.284 290 I C -0.555 175.433 176.117 -0.215 0.000 1.012 290 I CA -0.799 60.447 61.300 -0.090 0.000 1.119 290 I CB 1.312 39.306 38.000 -0.009 0.000 1.261 290 I HN 0.531 nan 8.210 nan 0.000 0.448 291 R N 5.839 126.329 120.500 -0.018 0.000 2.410 291 R HA 0.564 4.904 4.340 -0.000 0.000 0.288 291 R C -0.663 175.641 176.300 0.006 0.000 1.051 291 R CA -0.811 55.274 56.100 -0.025 0.000 1.021 291 R CB 1.593 31.916 30.300 0.038 0.000 1.032 291 R HN 0.410 nan 8.270 nan 0.000 0.481 292 I N 4.758 125.310 120.570 -0.031 0.000 2.312 292 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 292 I C -0.050 176.071 176.117 0.006 0.000 1.008 292 I CA -0.286 61.007 61.300 -0.013 0.000 1.226 292 I CB 0.588 38.569 38.000 -0.033 0.000 1.371 292 I HN 0.430 nan 8.210 nan 0.000 0.468 293 L N 5.615 126.851 121.223 0.022 0.000 2.342 293 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 293 L C -0.007 176.932 176.870 0.115 0.000 1.008 293 L CA -0.797 54.072 54.840 0.049 0.000 0.818 293 L CB 2.109 44.152 42.059 -0.026 0.000 1.296 293 L HN 0.451 nan 8.230 nan 0.000 0.427 294 N N 3.470 122.255 118.700 0.141 0.000 2.469 294 N HA 0.323 5.063 4.740 -0.000 0.000 0.253 294 N C -2.605 172.980 175.510 0.126 0.000 0.970 294 N CA -2.035 51.092 53.050 0.128 0.000 0.940 294 N CB 1.614 40.162 38.487 0.102 0.000 1.128 294 N HN 0.217 nan 8.380 nan 0.000 0.503 295 P HA 0.141 nan 4.420 nan 0.000 0.268 295 P C 0.347 177.617 177.300 -0.050 0.000 1.541 295 P CA 0.019 63.038 63.100 -0.135 0.000 1.093 295 P CB 0.428 32.062 31.700 -0.111 0.000 1.551 296 M N 1.776 121.367 119.600 -0.014 0.000 2.351 296 M HA 0.172 4.652 4.480 -0.000 0.000 0.250 296 M C 1.204 177.584 176.300 0.134 0.000 1.145 296 M CA 1.294 56.642 55.300 0.081 0.000 1.192 296 M CB -0.121 32.537 32.600 0.096 0.000 1.267 296 M HN 0.179 nan 8.290 nan 0.000 0.467 297 M N 1.991 121.666 119.600 0.125 0.000 2.188 297 M HA 0.244 4.724 4.480 -0.000 0.000 0.357 297 M C -0.690 175.730 176.300 0.201 0.000 1.204 297 M CA 0.019 55.457 55.300 0.230 0.000 1.095 297 M CB 0.980 33.747 32.600 0.279 0.000 1.604 297 M HN 0.245 nan 8.290 nan 0.000 0.464 298 E N 1.502 121.730 120.200 0.046 0.000 2.390 298 E HA 0.590 4.940 4.350 -0.000 0.000 0.280 298 E C -0.925 175.106 176.600 -0.948 0.000 0.992 298 E CA -1.176 54.861 56.400 -0.604 0.000 0.790 298 E CB 1.620 31.142 29.700 -0.296 0.000 1.248 298 E HN 0.746 nan 8.360 nan 0.000 0.447 299 G N 0.956 108.731 108.800 -1.708 0.000 2.800 299 G HA2 0.295 4.255 3.960 -0.000 0.000 0.340 299 G HA3 0.295 4.255 3.960 -0.000 0.000 0.340 299 G C 0.682 174.939 174.900 -1.072 0.000 1.089 299 G CA -0.086 44.263 45.100 -1.253 0.000 1.144 299 G HN 0.562 nan 8.290 nan 0.000 0.461 300 T N -0.165 114.044 114.554 -0.575 0.000 3.051 300 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 300 T C 1.854 176.271 174.700 -0.472 0.000 1.127 300 T CA 0.992 62.825 62.100 -0.445 0.000 1.107 300 T CB -0.489 68.202 68.868 -0.295 0.000 0.898 300 T HN 0.459 nan 8.240 nan 0.000 0.517 301 F N 0.887 120.752 119.950 -0.141 0.000 2.546 301 F HA 0.180 4.707 4.527 -0.000 0.000 0.298 301 F C 2.334 178.060 175.800 -0.123 0.000 1.120 301 F CA -1.025 56.902 58.000 -0.122 0.000 1.456 301 F CB -1.364 37.610 39.000 -0.042 0.000 1.088 301 F HN 0.310 nan 8.300 nan 0.000 0.572 302 W N 2.541 123.544 121.300 -0.495 0.000 2.325 302 W HA -0.190 4.470 4.660 0.000 0.000 0.299 302 W C 1.402 177.722 176.519 -0.332 0.000 1.215 302 W CA 1.369 58.436 57.345 -0.464 0.000 1.244 302 W CB -1.161 27.777 29.460 -0.871 0.000 1.140 302 W HN 0.097 nan 8.180 nan 0.000 0.523 303 R N 0.897 120.783 120.500 -1.023 0.000 2.148 303 R HA -0.067 4.273 4.340 -0.000 0.000 0.223 303 R C 2.248 178.296 176.300 -0.420 0.000 1.088 303 R CA 1.798 57.308 56.100 -0.984 0.000 0.985 303 R CB -0.349 29.293 30.300 -1.098 0.000 0.880 303 R HN 0.309 nan 8.270 nan 0.000 0.451 304 E N -0.282 119.773 120.200 -0.242 0.000 2.047 304 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 304 E C 1.515 178.097 176.600 -0.030 0.000 0.987 304 E CA 1.244 57.584 56.400 -0.100 0.000 0.799 304 E CB -0.180 29.515 29.700 -0.009 0.000 0.752 304 E HN 0.334 nan 8.360 nan 0.000 0.449 305 Y N 1.464 121.724 120.300 -0.067 0.000 2.181 305 Y HA -0.240 4.310 4.550 0.000 0.000 0.288 305 Y C 2.196 178.075 175.900 -0.035 0.000 1.146 305 Y CA 1.263 59.353 58.100 -0.016 0.000 1.164 305 Y CB -0.234 38.250 38.460 0.041 0.000 0.982 305 Y HN 0.044 nan 8.280 nan 0.000 0.515 306 L N 1.076 122.290 121.223 -0.016 0.000 2.013 306 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 306 L C 1.182 177.939 176.870 -0.188 0.000 1.073 306 L CA 2.506 57.292 54.840 -0.090 0.000 0.753 306 L CB -0.928 41.061 42.059 -0.116 0.000 0.890 306 L HN 0.303 nan 8.230 nan 0.000 0.432 307 N N -0.746 117.837 118.700 -0.196 0.000 2.314 307 N HA 0.042 4.782 4.740 -0.000 0.000 0.200 307 N C -0.158 175.260 175.510 -0.154 0.000 1.135 307 N CA -0.013 52.933 53.050 -0.174 0.000 0.835 307 N CB 0.144 38.523 38.487 -0.181 0.000 0.989 307 N HN 0.658 nan 8.380 nan 0.000 0.478 308 E N 0.000 120.092 120.200 -0.180 0.000 2.725 308 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 308 E CA 0.000 56.307 56.400 -0.154 0.000 0.976 308 E CB 0.000 29.615 29.700 -0.141 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440