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 2aru_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEGRLLLLET PGNTRMSLAY DEAIYRSFQY GDKPILRFYR HDRSVIIGYF DATA SEQUENCE QVAEEEVDLD YMKKNGIMLA RRYTGGGAVY HDLGDLNFSV VRSSDDMDIT DATA SEQUENCE SMFRTMNEAV VNSLRILGLD ARPGELNDVS IPVNKKTDIM AGEKKIMGAA DATA SEQUENCE GAMRKGAKLW HAAMLVHTDL DMLSAVLKVP XXXXXXXXXX STRERVANVT DATA SEQUENCE DFVDVSIDEV RNALIRGFSE TLHIDFREDT ITEKEESLAR ELFDKKYSTE DATA SEQUENCE EWNMGLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 2 E N 0.572 120.713 120.200 -0.098 0.000 2.231 2 E HA 0.673 5.024 4.350 0.002 0.000 0.277 2 E C -0.228 176.295 176.600 -0.129 0.000 0.999 2 E CA 0.097 56.437 56.400 -0.100 0.000 0.827 2 E CB 1.636 31.307 29.700 -0.048 0.000 1.101 2 E HN 0.359 nan 8.360 nan 0.000 0.393 3 G N 2.732 111.437 108.800 -0.158 0.000 2.642 3 G HA2 0.476 4.438 3.960 0.002 0.000 0.293 3 G HA3 0.476 4.438 3.960 0.002 0.000 0.293 3 G C -1.145 173.875 174.900 0.199 0.000 1.341 3 G CA -0.894 44.151 45.100 -0.091 0.000 0.916 3 G HN 0.415 nan 8.290 nan 0.000 0.474 4 R N 0.328 121.040 120.500 0.353 0.000 2.229 4 R HA 0.309 4.651 4.340 0.002 0.000 0.332 4 R C -1.169 175.306 176.300 0.292 0.000 0.989 4 R CA -0.746 55.521 56.100 0.279 0.000 0.842 4 R CB 1.931 32.339 30.300 0.181 0.000 1.119 4 R HN 0.309 nan 8.270 nan 0.000 0.456 5 L N 5.401 126.749 121.223 0.210 0.000 2.259 5 L HA 0.330 4.671 4.340 0.002 0.000 0.288 5 L C -1.032 175.875 176.870 0.061 0.000 1.051 5 L CA -0.088 54.809 54.840 0.095 0.000 0.824 5 L CB 0.651 42.788 42.059 0.130 0.000 1.206 5 L HN 0.509 nan 8.230 nan 0.000 0.429 6 L N 6.767 128.002 121.223 0.020 0.000 2.262 6 L HA 0.348 4.689 4.340 0.002 0.000 0.288 6 L C -0.165 176.719 176.870 0.024 0.000 1.035 6 L CA -0.408 54.434 54.840 0.002 0.000 0.820 6 L CB 1.130 43.166 42.059 -0.038 0.000 1.204 6 L HN 0.587 nan 8.230 nan 0.000 0.424 7 L N 5.529 126.770 121.223 0.029 0.000 2.648 7 L HA 0.228 4.570 4.340 0.002 0.000 0.238 7 L C -0.314 176.546 176.870 -0.016 0.000 1.316 7 L CA -0.252 54.618 54.840 0.051 0.000 1.241 7 L CB 0.274 42.352 42.059 0.032 0.000 1.499 7 L HN 0.446 nan 8.230 nan 0.000 0.411 8 L N 1.174 122.357 121.223 -0.066 0.000 2.262 8 L HA 0.431 4.773 4.340 0.002 0.000 0.288 8 L C -0.016 176.743 176.870 -0.184 0.000 1.035 8 L CA 0.276 54.992 54.840 -0.207 0.000 0.820 8 L CB 0.748 42.571 42.059 -0.394 0.000 1.204 8 L HN 0.277 nan 8.230 nan 0.000 0.424 9 E N 2.401 122.534 120.200 -0.112 0.000 2.396 9 E HA 0.693 5.044 4.350 0.002 0.000 0.251 9 E C -0.636 175.970 176.600 0.010 0.000 0.949 9 E CA -0.705 55.692 56.400 -0.005 0.000 0.834 9 E CB 1.776 31.506 29.700 0.050 0.000 1.309 9 E HN 0.521 nan 8.360 nan 0.000 0.405 10 T N 0.485 115.096 114.554 0.095 0.000 4.713 10 T HA 0.184 4.536 4.350 0.002 0.000 0.291 10 T C -2.731 172.028 174.700 0.100 0.000 0.916 10 T CA -0.748 61.411 62.100 0.099 0.000 0.980 10 T CB 0.283 69.235 68.868 0.140 0.000 0.915 10 T HN 0.153 nan 8.240 nan 0.000 0.429 11 P HA 0.328 nan 4.420 nan 0.000 0.266 11 P C 1.264 178.601 177.300 0.063 0.000 1.193 11 P CA 1.539 64.697 63.100 0.098 0.000 0.770 11 P CB 0.258 32.000 31.700 0.070 0.000 0.836 12 G N 1.356 110.193 108.800 0.062 0.000 2.258 12 G HA2 -0.216 3.746 3.960 0.002 0.000 0.233 12 G HA3 -0.216 3.746 3.960 0.002 0.000 0.233 12 G C 0.331 175.250 174.900 0.031 0.000 1.006 12 G CA -0.045 45.078 45.100 0.039 0.000 0.620 12 G HN 0.660 nan 8.290 nan 0.000 0.511 13 N N 0.544 119.261 118.700 0.028 0.000 2.690 13 N HA 0.428 5.169 4.740 0.002 0.000 0.255 13 N C 1.191 176.699 175.510 -0.004 0.000 1.195 13 N CA 0.487 53.542 53.050 0.008 0.000 0.790 13 N CB 0.778 39.234 38.487 -0.052 0.000 1.216 13 N HN 0.056 nan 8.380 nan 0.000 0.528 14 T N 1.510 116.042 114.554 -0.036 0.000 2.788 14 T HA -0.073 4.278 4.350 0.002 0.000 0.268 14 T C 1.777 176.393 174.700 -0.139 0.000 1.044 14 T CA 1.196 63.176 62.100 -0.200 0.000 1.139 14 T CB 0.208 68.910 68.868 -0.276 0.000 0.867 14 T HN 0.443 nan 8.240 nan 0.000 0.454 15 R N 0.333 120.849 120.500 0.025 0.000 2.105 15 R HA -0.022 4.320 4.340 0.002 0.000 0.239 15 R C 2.407 178.762 176.300 0.093 0.000 1.135 15 R CA 1.496 57.694 56.100 0.164 0.000 0.967 15 R CB -0.355 30.141 30.300 0.326 0.000 0.861 15 R HN 0.284 nan 8.270 nan 0.000 0.442 16 M N 0.239 119.836 119.600 -0.006 0.000 2.200 16 M HA -0.067 4.415 4.480 0.002 0.000 0.265 16 M C 2.187 178.297 176.300 -0.316 0.000 1.066 16 M CA 1.537 56.645 55.300 -0.320 0.000 1.127 16 M CB -0.179 32.029 32.600 -0.653 0.000 1.379 16 M HN -0.010 nan 8.290 nan 0.000 0.420 17 S N -0.040 115.590 115.700 -0.116 0.000 2.368 17 S HA -0.114 4.358 4.470 0.002 0.000 0.225 17 S C 1.864 176.379 174.600 -0.141 0.000 1.030 17 S CA 1.530 59.742 58.200 0.021 0.000 0.999 17 S CB -0.472 62.859 63.200 0.218 0.000 0.844 17 S HN 0.616 nan 8.310 nan 0.000 0.459 18 L N 1.044 122.125 121.223 -0.237 0.000 2.083 18 L HA -0.050 4.292 4.340 0.002 0.000 0.209 18 L C 2.964 179.449 176.870 -0.642 0.000 1.083 18 L CA 1.103 55.752 54.840 -0.318 0.000 0.752 18 L CB -0.774 41.183 42.059 -0.170 0.000 0.899 18 L HN 0.411 nan 8.230 nan 0.000 0.433 19 A N -0.495 121.741 122.820 -0.974 0.000 1.908 19 A HA -0.258 4.063 4.320 0.002 0.000 0.218 19 A C 2.057 179.361 177.584 -0.466 0.000 1.181 19 A CA 1.568 53.020 52.037 -0.975 0.000 0.627 19 A CB -0.829 17.767 19.000 -0.673 0.000 0.818 19 A HN 0.339 nan 8.150 nan 0.000 0.445 20 Y N 0.298 120.398 120.300 -0.333 0.000 2.165 20 Y HA -0.222 4.330 4.550 0.002 0.000 0.286 20 Y C 2.323 178.089 175.900 -0.224 0.000 1.155 20 Y CA 1.626 59.578 58.100 -0.247 0.000 1.164 20 Y CB -0.705 37.596 38.460 -0.266 0.000 0.978 20 Y HN 0.351 nan 8.280 nan 0.000 0.513 21 D N -0.231 120.100 120.400 -0.114 0.000 2.087 21 D HA -0.209 4.433 4.640 0.002 0.000 0.192 21 D C 2.136 178.414 176.300 -0.037 0.000 0.993 21 D CA 1.675 55.609 54.000 -0.110 0.000 0.828 21 D CB -0.292 40.415 40.800 -0.155 0.000 0.968 21 D HN 0.418 nan 8.370 nan 0.000 0.448 22 E N -0.337 119.819 120.200 -0.074 0.000 2.204 22 E HA -0.151 4.201 4.350 0.002 0.000 0.195 22 E C 1.831 178.412 176.600 -0.031 0.000 0.990 22 E CA 0.812 57.175 56.400 -0.062 0.000 0.821 22 E CB 0.016 29.675 29.700 -0.070 0.000 0.750 22 E HN 0.233 nan 8.360 nan 0.000 0.477 23 A N 1.579 124.378 122.820 -0.035 0.000 1.873 23 A HA -0.134 4.187 4.320 0.002 0.000 0.215 23 A C 2.216 179.825 177.584 0.041 0.000 1.186 23 A CA 1.365 53.396 52.037 -0.011 0.000 0.616 23 A CB -0.736 18.256 19.000 -0.013 0.000 0.823 23 A HN 0.498 nan 8.150 nan 0.000 0.442 24 I N -3.880 116.734 120.570 0.074 0.000 2.546 24 I HA -0.117 4.055 4.170 0.002 0.000 0.255 24 I C 2.372 178.597 176.117 0.181 0.000 1.163 24 I CA 1.711 63.082 61.300 0.117 0.000 1.457 24 I CB -0.469 37.586 38.000 0.092 0.000 1.092 24 I HN 0.312 nan 8.210 nan 0.000 0.434 25 Y N 2.483 122.775 120.300 -0.013 0.000 2.206 25 Y HA 0.013 4.565 4.550 0.003 0.000 0.292 25 Y C 2.646 178.555 175.900 0.014 0.000 1.123 25 Y CA 1.289 59.368 58.100 -0.034 0.000 1.142 25 Y CB -0.334 38.057 38.460 -0.115 0.000 1.006 25 Y HN -0.028 nan 8.280 nan 0.000 0.518 26 R N -0.774 119.616 120.500 -0.183 0.000 2.115 26 R HA -0.101 4.241 4.340 0.002 0.000 0.226 26 R C 2.660 178.904 176.300 -0.093 0.000 1.100 26 R CA 1.237 57.188 56.100 -0.248 0.000 0.980 26 R CB -0.453 29.737 30.300 -0.182 0.000 0.875 26 R HN 0.304 nan 8.270 nan 0.000 0.445 27 S N 0.294 115.989 115.700 -0.009 0.000 2.406 27 S HA -0.090 4.381 4.470 0.002 0.000 0.228 27 S C 0.565 175.190 174.600 0.042 0.000 1.020 27 S CA 0.063 58.270 58.200 0.012 0.000 0.965 27 S CB -0.216 62.999 63.200 0.025 0.000 0.798 27 S HN 0.208 nan 8.310 nan 0.000 0.488 28 F N 3.007 122.927 119.950 -0.049 0.000 2.629 28 F HA 0.166 4.694 4.527 0.003 0.000 0.377 28 F C 0.422 176.209 175.800 -0.021 0.000 1.101 28 F CA 0.558 58.546 58.000 -0.019 0.000 1.301 28 F CB 0.410 39.419 39.000 0.014 0.000 1.062 28 F HN 0.286 nan 8.300 nan 0.000 0.583 29 Q N 4.983 124.486 119.800 -0.495 0.000 2.375 29 Q HA 0.153 4.495 4.340 0.002 0.000 0.271 29 Q C -1.380 174.464 176.000 -0.260 0.000 1.074 29 Q CA -1.262 54.420 55.803 -0.203 0.000 0.808 29 Q CB 2.154 30.794 28.738 -0.163 0.000 1.327 29 Q HN 0.656 nan 8.270 nan 0.000 0.441 30 Y N 0.839 121.132 120.300 -0.011 0.000 2.865 30 Y HA 0.032 4.584 4.550 0.002 0.000 0.338 30 Y C 1.212 177.090 175.900 -0.036 0.000 1.269 30 Y CA 2.479 60.625 58.100 0.077 0.000 1.585 30 Y CB -0.044 38.460 38.460 0.073 0.000 1.224 30 Y HN 0.940 nan 8.280 nan 0.000 0.554 31 G N 3.396 111.866 108.800 -0.550 0.000 2.238 31 G HA2 -0.253 3.709 3.960 0.002 0.000 0.217 31 G HA3 -0.253 3.709 3.960 0.002 0.000 0.217 31 G C 0.133 174.863 174.900 -0.285 0.000 0.996 31 G CA -0.034 44.819 45.100 -0.410 0.000 0.632 31 G HN 0.609 nan 8.290 nan 0.000 0.503 32 D N 1.063 121.192 120.400 -0.451 0.000 2.349 32 D HA 0.365 5.006 4.640 0.002 0.000 0.239 32 D C 0.961 177.203 176.300 -0.096 0.000 1.315 32 D CA 0.205 53.958 54.000 -0.412 0.000 0.937 32 D CB 0.321 40.592 40.800 -0.882 0.000 1.133 32 D HN 0.380 nan 8.370 nan 0.000 0.489 33 K N 0.872 121.273 120.400 0.002 0.000 2.298 33 K HA 0.272 4.593 4.320 0.002 0.000 0.280 33 K C -2.236 174.531 176.600 0.278 0.000 1.032 33 K CA -1.287 55.060 56.287 0.100 0.000 0.958 33 K CB 0.374 32.914 32.500 0.067 0.000 0.978 33 K HN 0.135 nan 8.250 nan 0.000 0.472 34 P HA 0.011 nan 4.420 nan 0.000 0.268 34 P C -0.607 176.924 177.300 0.386 0.000 1.208 34 P CA 0.365 63.641 63.100 0.293 0.000 0.777 34 P CB 0.478 32.295 31.700 0.195 0.000 0.875 35 I N 2.290 123.053 120.570 0.321 0.000 2.465 35 I HA 0.356 4.528 4.170 0.002 0.000 0.291 35 I C -0.737 175.422 176.117 0.070 0.000 1.014 35 I CA -0.916 60.525 61.300 0.235 0.000 1.093 35 I CB 1.868 39.963 38.000 0.158 0.000 1.267 35 I HN 0.118 nan 8.210 nan 0.000 0.431 36 L N 7.380 128.518 121.223 -0.141 0.000 2.377 36 L HA 0.511 4.853 4.340 0.002 0.000 0.270 36 L C -0.681 175.968 176.870 -0.367 0.000 0.991 36 L CA -0.264 54.291 54.840 -0.476 0.000 0.851 36 L CB 1.105 42.470 42.059 -1.157 0.000 1.218 36 L HN 0.571 nan 8.230 nan 0.000 0.420 37 R N 4.204 124.522 120.500 -0.304 0.000 2.393 37 R HA 0.555 4.896 4.340 0.002 0.000 0.310 37 R C -1.671 174.512 176.300 -0.195 0.000 0.968 37 R CA -0.486 55.518 56.100 -0.160 0.000 0.867 37 R CB 0.890 31.156 30.300 -0.056 0.000 1.124 37 R HN 0.516 nan 8.270 nan 0.000 0.450 38 F N 5.006 125.022 119.950 0.110 0.000 2.469 38 F HA 0.463 4.991 4.527 0.002 0.000 0.332 38 F C -0.542 175.372 175.800 0.190 0.000 1.103 38 F CA -0.264 57.780 58.000 0.073 0.000 0.979 38 F CB 1.428 40.384 39.000 -0.073 0.000 1.137 38 F HN 0.475 nan 8.300 nan 0.000 0.463 39 Y N -0.226 120.117 120.300 0.071 0.000 2.713 39 Y HA 0.802 5.354 4.550 0.003 0.000 0.335 39 Y C -1.456 174.350 175.900 -0.157 0.000 1.222 39 Y CA -2.044 56.025 58.100 -0.051 0.000 1.061 39 Y CB 1.217 39.626 38.460 -0.085 0.000 1.314 39 Y HN 0.516 nan 8.280 nan 0.000 0.453 40 R N 0.268 120.712 120.500 -0.092 0.000 2.867 40 R HA 0.628 4.970 4.340 0.002 0.000 0.268 40 R C -1.685 174.525 176.300 -0.151 0.000 1.014 40 R CA -1.193 54.763 56.100 -0.240 0.000 0.946 40 R CB 1.991 32.225 30.300 -0.109 0.000 1.208 40 R HN 0.734 nan 8.270 nan 0.000 0.477 41 H N -0.308 118.792 119.070 0.051 0.000 2.768 41 H HA 0.240 4.797 4.556 0.003 0.000 0.371 41 H C -0.832 174.503 175.328 0.011 0.000 1.151 41 H CA -0.821 55.269 56.048 0.069 0.000 1.165 41 H CB 1.745 31.581 29.762 0.123 0.000 1.722 41 H HN 0.511 nan 8.280 nan 0.000 0.543 42 D N 0.766 121.251 120.400 0.141 0.000 2.411 42 D HA 0.092 4.733 4.640 0.002 0.000 0.251 42 D C -0.149 176.159 176.300 0.014 0.000 1.201 42 D CA -0.576 53.460 54.000 0.060 0.000 0.996 42 D CB 0.972 41.804 40.800 0.053 0.000 1.101 42 D HN 0.397 nan 8.370 nan 0.000 0.504 43 R N 0.378 120.873 120.500 -0.007 0.000 2.955 43 R HA 0.071 4.413 4.340 0.002 0.000 0.334 43 R C -0.233 176.023 176.300 -0.074 0.000 0.778 43 R CA 0.572 56.639 56.100 -0.055 0.000 1.110 43 R CB -0.456 29.891 30.300 0.078 0.000 0.889 43 R HN 0.343 nan 8.270 nan 0.000 0.396 44 S N -0.077 115.498 115.700 -0.210 0.000 2.587 44 S HA 0.481 4.952 4.470 0.002 0.000 0.269 44 S C -0.938 173.569 174.600 -0.155 0.000 1.154 44 S CA -1.192 56.936 58.200 -0.121 0.000 0.824 44 S CB 1.651 64.790 63.200 -0.101 0.000 1.118 44 S HN 0.129 nan 8.310 nan 0.000 0.462 45 V N 1.666 121.551 119.914 -0.048 0.000 2.448 45 V HA 0.548 4.669 4.120 0.002 0.000 0.295 45 V C -0.788 175.255 176.094 -0.085 0.000 1.025 45 V CA -0.545 61.747 62.300 -0.014 0.000 0.859 45 V CB 1.215 33.092 31.823 0.090 0.000 0.988 45 V HN 0.840 nan 8.190 nan 0.000 0.431 46 I N 6.351 126.831 120.570 -0.150 0.000 2.389 46 I HA 0.530 4.701 4.170 0.002 0.000 0.288 46 I C -0.050 176.026 176.117 -0.068 0.000 0.999 46 I CA -0.476 60.739 61.300 -0.140 0.000 1.129 46 I CB 1.587 39.433 38.000 -0.257 0.000 1.288 46 I HN 0.599 nan 8.210 nan 0.000 0.444 47 I N 2.324 122.865 120.570 -0.048 0.000 2.793 47 I HA 0.810 4.981 4.170 0.002 0.000 0.313 47 I C 0.596 176.693 176.117 -0.034 0.000 0.998 47 I CA -0.609 60.668 61.300 -0.039 0.000 1.140 47 I CB 1.563 39.523 38.000 -0.066 0.000 1.327 47 I HN 0.533 nan 8.210 nan 0.000 0.491 48 G N 1.384 110.176 108.800 -0.014 0.000 2.634 48 G HA2 0.068 4.029 3.960 0.002 0.000 0.255 48 G HA3 0.068 4.029 3.960 0.002 0.000 0.255 48 G C 0.003 174.850 174.900 -0.088 0.000 1.205 48 G CA -0.260 44.844 45.100 0.007 0.000 0.884 48 G HN 0.838 nan 8.290 nan 0.000 0.549 49 Y N 0.209 120.338 120.300 -0.285 0.000 2.128 49 Y HA -0.146 4.405 4.550 0.002 0.000 0.284 49 Y C 2.107 177.689 175.900 -0.529 0.000 1.154 49 Y CA 1.704 59.480 58.100 -0.539 0.000 1.149 49 Y CB -0.322 37.671 38.460 -0.779 0.000 0.976 49 Y HN 0.382 nan 8.280 nan 0.000 0.505 50 F N 0.480 120.306 119.950 -0.207 0.000 2.804 50 F HA 0.102 4.630 4.527 0.002 0.000 0.303 50 F C 1.062 176.732 175.800 -0.217 0.000 1.154 50 F CA -0.136 57.701 58.000 -0.273 0.000 1.401 50 F CB -0.360 38.574 39.000 -0.111 0.000 1.106 50 F HN 0.006 nan 8.300 nan 0.000 0.568 51 Q N 0.466 120.220 119.800 -0.077 0.000 2.317 51 Q HA 0.389 4.730 4.340 0.002 0.000 0.229 51 Q C -0.435 175.490 176.000 -0.125 0.000 0.984 51 Q CA -0.506 55.255 55.803 -0.071 0.000 0.911 51 Q CB 2.395 31.099 28.738 -0.057 0.000 1.217 51 Q HN -0.069 nan 8.270 nan 0.000 0.501 52 V N 2.024 121.887 119.914 -0.086 0.000 2.313 52 V HA 0.153 4.274 4.120 0.002 0.000 0.278 52 V C 0.898 176.948 176.094 -0.072 0.000 1.017 52 V CA -0.039 62.208 62.300 -0.089 0.000 0.823 52 V CB 0.399 32.184 31.823 -0.064 0.000 1.010 52 V HN 1.012 nan 8.190 nan 0.000 0.443 53 A N 4.623 127.391 122.820 -0.086 0.000 1.906 53 A HA -0.224 4.098 4.320 0.002 0.000 0.222 53 A C 1.622 179.187 177.584 -0.032 0.000 1.282 53 A CA 2.288 54.290 52.037 -0.059 0.000 0.675 53 A CB -0.313 18.650 19.000 -0.062 0.000 0.838 53 A HN 0.903 nan 8.150 nan 0.000 0.469 54 E N 0.238 120.419 120.200 -0.031 0.000 2.705 54 E HA 0.101 4.452 4.350 0.002 0.000 0.272 54 E C 0.034 176.623 176.600 -0.018 0.000 1.528 54 E CA 0.496 56.886 56.400 -0.018 0.000 1.750 54 E CB -0.332 29.358 29.700 -0.018 0.000 1.439 54 E HN 0.813 nan 8.360 nan 0.000 0.449 55 E N -0.107 120.082 120.200 -0.018 0.000 2.712 55 E HA 0.075 4.426 4.350 0.002 0.000 0.221 55 E C 0.203 176.797 176.600 -0.009 0.000 0.943 55 E CA 0.141 56.532 56.400 -0.016 0.000 1.259 55 E CB 0.600 30.286 29.700 -0.023 0.000 1.167 55 E HN 0.069 nan 8.360 nan 0.000 0.569 56 E N -0.446 119.752 120.200 -0.003 0.000 2.603 56 E HA 0.057 4.408 4.350 0.002 0.000 0.218 56 E C -0.162 176.449 176.600 0.018 0.000 0.878 56 E CA 0.129 56.533 56.400 0.006 0.000 1.348 56 E CB 1.971 31.676 29.700 0.009 0.000 1.318 56 E HN 0.055 nan 8.360 nan 0.000 0.673 57 V N -0.864 119.063 119.914 0.023 0.000 2.962 57 V HA 0.629 4.750 4.120 0.002 0.000 0.313 57 V C -1.208 174.915 176.094 0.048 0.000 1.099 57 V CA -1.237 61.091 62.300 0.048 0.000 0.971 57 V CB 2.180 34.044 31.823 0.069 0.000 1.028 57 V HN -0.000 nan 8.190 nan 0.000 0.430 58 D N 2.315 122.762 120.400 0.077 0.000 2.456 58 D HA 0.375 5.016 4.640 0.002 0.000 0.219 58 D C 1.105 177.464 176.300 0.100 0.000 1.126 58 D CA -0.280 53.767 54.000 0.079 0.000 0.890 58 D CB 0.724 41.577 40.800 0.087 0.000 1.025 58 D HN 0.603 nan 8.370 nan 0.000 0.511 59 L N 2.231 123.490 121.223 0.059 0.000 2.283 59 L HA -0.202 4.139 4.340 0.002 0.000 0.217 59 L C 1.177 178.077 176.870 0.051 0.000 1.104 59 L CA 1.122 55.990 54.840 0.046 0.000 0.772 59 L CB -0.285 41.788 42.059 0.024 0.000 0.899 59 L HN 0.420 nan 8.230 nan 0.000 0.439 60 D N -1.261 119.180 120.400 0.068 0.000 2.120 60 D HA -0.189 4.453 4.640 0.002 0.000 0.202 60 D C 1.931 178.286 176.300 0.092 0.000 0.972 60 D CA 0.792 54.832 54.000 0.067 0.000 0.837 60 D CB -0.143 40.697 40.800 0.066 0.000 0.989 60 D HN 0.252 nan 8.370 nan 0.000 0.469 61 Y N 0.705 121.013 120.300 0.013 0.000 2.256 61 Y HA -0.140 4.411 4.550 0.003 0.000 0.288 61 Y C 1.812 177.729 175.900 0.028 0.000 1.155 61 Y CA 1.330 59.439 58.100 0.016 0.000 1.203 61 Y CB -0.174 38.292 38.460 0.010 0.000 0.980 61 Y HN -0.042 nan 8.280 nan 0.000 0.530 62 M N -0.895 118.679 119.600 -0.043 0.000 2.388 62 M HA -0.055 4.427 4.480 0.002 0.000 0.265 62 M C 1.915 178.163 176.300 -0.086 0.000 1.088 62 M CA 1.152 56.395 55.300 -0.096 0.000 1.134 62 M CB 0.042 32.656 32.600 0.023 0.000 1.384 62 M HN -0.083 nan 8.290 nan 0.000 0.447 63 K N 0.279 120.650 120.400 -0.047 0.000 2.305 63 K HA -0.033 4.289 4.320 0.002 0.000 0.199 63 K C 1.587 178.156 176.600 -0.052 0.000 1.047 63 K CA 1.036 57.304 56.287 -0.032 0.000 0.976 63 K CB 0.274 32.770 32.500 -0.006 0.000 0.765 63 K HN -0.082 nan 8.250 nan 0.000 0.474 64 K N 0.006 120.352 120.400 -0.089 0.000 2.128 64 K HA 0.157 4.479 4.320 0.002 0.000 0.202 64 K C 1.156 177.673 176.600 -0.139 0.000 1.050 64 K CA 0.929 57.161 56.287 -0.092 0.000 0.966 64 K CB 0.102 32.563 32.500 -0.064 0.000 0.759 64 K HN 0.034 nan 8.250 nan 0.000 0.454 65 N N 0.069 118.609 118.700 -0.267 0.000 2.270 65 N HA 0.060 4.802 4.740 0.002 0.000 0.198 65 N C -0.132 175.303 175.510 -0.124 0.000 1.117 65 N CA 0.737 53.647 53.050 -0.233 0.000 0.845 65 N CB 0.909 39.140 38.487 -0.426 0.000 0.980 65 N HN 0.296 nan 8.380 nan 0.000 0.486 66 G N 1.584 110.327 108.800 -0.094 0.000 2.314 66 G HA2 -0.223 3.738 3.960 0.002 0.000 0.292 66 G HA3 -0.223 3.738 3.960 0.002 0.000 0.292 66 G C -0.168 174.720 174.900 -0.020 0.000 1.059 66 G CA -0.225 44.851 45.100 -0.041 0.000 0.982 66 G HN 0.207 nan 8.290 nan 0.000 0.505 67 I N 0.684 121.237 120.570 -0.027 0.000 2.304 67 I HA 0.320 4.492 4.170 0.002 0.000 0.291 67 I C 1.220 177.346 176.117 0.014 0.000 1.018 67 I CA -0.706 60.606 61.300 0.021 0.000 1.260 67 I CB 0.952 38.991 38.000 0.065 0.000 1.390 67 I HN 0.168 nan 8.210 nan 0.000 0.475 68 M N 5.993 125.597 119.600 0.007 0.000 2.245 68 M HA 0.125 4.606 4.480 0.002 0.000 0.344 68 M C -0.302 175.999 176.300 0.001 0.000 1.170 68 M CA -0.143 55.159 55.300 0.004 0.000 1.135 68 M CB 0.721 33.319 32.600 -0.004 0.000 1.574 68 M HN 0.374 nan 8.290 nan 0.000 0.452 69 L N 3.675 124.904 121.223 0.010 0.000 2.280 69 L HA 0.776 5.118 4.340 0.002 0.000 0.287 69 L C -0.885 175.995 176.870 0.015 0.000 1.023 69 L CA 0.096 54.940 54.840 0.006 0.000 0.819 69 L CB 0.842 42.906 42.059 0.008 0.000 1.212 69 L HN 0.743 nan 8.230 nan 0.000 0.420 70 A N 5.441 128.262 122.820 0.002 0.000 2.435 70 A HA 0.838 5.160 4.320 0.002 0.000 0.304 70 A C -1.091 176.518 177.584 0.041 0.000 1.064 70 A CA -0.833 51.238 52.037 0.057 0.000 0.727 70 A CB 1.433 20.456 19.000 0.037 0.000 1.284 70 A HN 0.746 nan 8.150 nan 0.000 0.415 71 R N 1.069 121.640 120.500 0.119 0.000 2.562 71 R HA 0.563 4.904 4.340 0.002 0.000 0.298 71 R C -0.113 176.379 176.300 0.321 0.000 0.961 71 R CA -0.598 55.507 56.100 0.008 0.000 0.881 71 R CB 1.184 31.230 30.300 -0.422 0.000 1.159 71 R HN 0.966 nan 8.270 nan 0.000 0.450 72 R N 2.343 122.987 120.500 0.241 0.000 2.607 72 R HA 0.141 4.482 4.340 0.002 0.000 0.261 72 R C 0.345 176.955 176.300 0.516 0.000 1.051 72 R CA -0.684 55.665 56.100 0.416 0.000 1.110 72 R CB 0.235 30.652 30.300 0.195 0.000 1.158 72 R HN 0.672 nan 8.270 nan 0.000 0.543 73 Y N 0.846 121.409 120.300 0.437 0.000 2.293 73 Y HA -0.091 4.461 4.550 0.002 0.000 0.291 73 Y C 0.719 176.680 175.900 0.102 0.000 1.137 73 Y CA 1.634 59.925 58.100 0.318 0.000 1.202 73 Y CB 0.156 38.768 38.460 0.254 0.000 0.990 73 Y HN 0.766 nan 8.280 nan 0.000 0.537 74 T N -1.104 113.577 114.554 0.212 0.000 2.918 74 T HA 0.587 4.939 4.350 0.002 0.000 0.283 74 T C 0.846 175.593 174.700 0.077 0.000 1.001 74 T CA -0.410 61.755 62.100 0.107 0.000 1.041 74 T CB 1.337 70.379 68.868 0.289 0.000 1.028 74 T HN 0.340 nan 8.240 nan 0.000 0.511 75 G N -0.328 108.511 108.800 0.064 0.000 2.489 75 G HA2 0.597 4.559 3.960 0.002 0.000 0.271 75 G HA3 0.597 4.559 3.960 0.002 0.000 0.271 75 G C 0.518 175.508 174.900 0.148 0.000 1.427 75 G CA -0.306 44.876 45.100 0.136 0.000 1.057 75 G HN 1.809 nan 8.290 nan 0.000 0.532 76 G N -2.730 106.161 108.800 0.153 0.000 2.498 76 G HA2 0.467 4.429 3.960 0.002 0.000 0.651 76 G HA3 0.467 4.429 3.960 0.002 0.000 0.651 76 G C 0.327 175.279 174.900 0.086 0.000 1.284 76 G CA -0.019 45.144 45.100 0.105 0.000 0.950 76 G HN 1.611 nan 8.290 nan 0.000 0.511 77 G N -0.656 108.184 108.800 0.066 0.000 2.508 77 G HA2 0.757 4.719 3.960 0.002 0.000 0.278 77 G HA3 0.757 4.719 3.960 0.002 0.000 0.278 77 G C 0.468 175.399 174.900 0.052 0.000 1.389 77 G CA 0.649 45.781 45.100 0.054 0.000 1.050 77 G HN 2.093 nan 8.290 nan 0.000 0.522 78 A N -0.936 121.911 122.820 0.045 0.000 2.276 78 A HA 0.660 4.981 4.320 0.002 0.000 0.316 78 A C -0.064 177.561 177.584 0.069 0.000 1.229 78 A CA -0.428 51.634 52.037 0.042 0.000 0.851 78 A CB 0.931 19.951 19.000 0.033 0.000 1.165 78 A HN 1.465 nan 8.150 nan 0.000 0.513 79 V N 0.080 120.034 119.914 0.065 0.000 3.046 79 V HA 0.683 4.805 4.120 0.002 0.000 0.316 79 V C -0.755 175.431 176.094 0.152 0.000 1.104 79 V CA -0.988 61.392 62.300 0.132 0.000 1.006 79 V CB 1.430 33.368 31.823 0.192 0.000 1.058 79 V HN 0.820 nan 8.190 nan 0.000 0.440 80 Y N 1.015 121.402 120.300 0.144 0.000 2.341 80 Y HA 0.637 5.188 4.550 0.003 0.000 0.338 80 Y C -0.172 175.918 175.900 0.317 0.000 0.965 80 Y CA -0.311 57.879 58.100 0.151 0.000 1.108 80 Y CB 1.271 39.805 38.460 0.124 0.000 1.180 80 Y HN 0.836 nan 8.280 nan 0.000 0.458 81 H N 4.280 123.014 119.070 -0.560 0.000 2.621 81 H HA 0.482 5.040 4.556 0.003 0.000 0.360 81 H C -1.214 173.751 175.328 -0.606 0.000 1.163 81 H CA -1.019 54.798 56.048 -0.385 0.000 1.194 81 H CB 2.080 31.790 29.762 -0.086 0.000 1.649 81 H HN 0.776 nan 8.280 nan 0.000 0.532 82 D N 0.478 120.773 120.400 -0.175 0.000 2.665 82 D HA 0.039 4.681 4.640 0.002 0.000 0.287 82 D C 0.358 176.615 176.300 -0.072 0.000 1.266 82 D CA -0.813 53.127 54.000 -0.100 0.000 0.830 82 D CB 0.501 41.309 40.800 0.014 0.000 1.356 82 D HN 0.370 nan 8.370 nan 0.000 0.437 83 L N 0.111 121.312 121.223 -0.038 0.000 2.447 83 L HA 0.079 4.420 4.340 0.002 0.000 0.225 83 L C 2.084 178.824 176.870 -0.216 0.000 1.148 83 L CA 1.535 56.332 54.840 -0.072 0.000 0.808 83 L CB -0.540 41.521 42.059 0.004 0.000 0.928 83 L HN 0.706 nan 8.230 nan 0.000 0.448 84 G N -1.476 107.145 108.800 -0.298 0.000 2.813 84 G HA2 -0.125 3.837 3.960 0.002 0.000 0.209 84 G HA3 -0.125 3.837 3.960 0.002 0.000 0.209 84 G C 0.373 175.025 174.900 -0.414 0.000 1.150 84 G CA -0.143 44.527 45.100 -0.716 0.000 0.785 84 G HN 0.267 nan 8.290 nan 0.000 0.535 85 D N 0.406 120.645 120.400 -0.268 0.000 2.198 85 D HA 0.279 4.920 4.640 0.002 0.000 0.245 85 D C -0.949 175.186 176.300 -0.276 0.000 1.079 85 D CA -0.630 53.217 54.000 -0.257 0.000 0.854 85 D CB 1.863 42.467 40.800 -0.327 0.000 1.148 85 D HN -0.048 nan 8.370 nan 0.000 0.456 86 L N 4.352 125.453 121.223 -0.202 0.000 2.283 86 L HA 0.379 4.721 4.340 0.002 0.000 0.281 86 L C -0.999 175.795 176.870 -0.128 0.000 1.033 86 L CA -0.473 54.285 54.840 -0.137 0.000 0.848 86 L CB 0.422 42.467 42.059 -0.023 0.000 1.226 86 L HN 0.232 nan 8.230 nan 0.000 0.429 87 N N 5.126 123.566 118.700 -0.433 0.000 2.509 87 N HA 0.732 5.474 4.740 0.002 0.000 0.287 87 N C -1.267 173.872 175.510 -0.618 0.000 1.121 87 N CA -0.129 52.493 53.050 -0.712 0.000 0.977 87 N CB 0.998 38.753 38.487 -1.220 0.000 1.167 87 N HN 0.508 nan 8.380 nan 0.000 0.476 88 F N -1.782 117.798 119.950 -0.617 0.000 2.641 88 F HA 0.712 5.240 4.527 0.002 0.000 0.308 88 F C -0.890 174.724 175.800 -0.310 0.000 1.105 88 F CA -1.137 56.551 58.000 -0.520 0.000 0.964 88 F CB 1.185 39.725 39.000 -0.766 0.000 1.294 88 F HN 0.389 nan 8.300 nan 0.000 0.442 89 S N 1.121 116.798 115.700 -0.038 0.000 2.549 89 S HA 0.884 5.355 4.470 0.002 0.000 0.280 89 S C -1.718 172.887 174.600 0.008 0.000 1.109 89 S CA -0.841 57.351 58.200 -0.014 0.000 0.905 89 S CB 1.840 65.090 63.200 0.084 0.000 1.081 89 S HN 0.788 nan 8.310 nan 0.000 0.477 90 V N 1.851 121.852 119.914 0.144 0.000 2.540 90 V HA 0.659 4.781 4.120 0.002 0.000 0.302 90 V C -0.920 175.216 176.094 0.070 0.000 1.035 90 V CA -0.577 61.801 62.300 0.131 0.000 0.873 90 V CB 1.758 33.752 31.823 0.285 0.000 0.992 90 V HN 0.862 nan 8.190 nan 0.000 0.428 91 V N 6.502 126.418 119.914 0.002 0.000 2.483 91 V HA 0.697 4.818 4.120 0.002 0.000 0.297 91 V C -0.128 175.779 176.094 -0.311 0.000 1.027 91 V CA -0.666 61.545 62.300 -0.149 0.000 0.855 91 V CB 1.672 33.406 31.823 -0.147 0.000 0.995 91 V HN 1.013 nan 8.190 nan 0.000 0.424 92 R N 2.019 122.291 120.500 -0.381 0.000 2.831 92 R HA 0.682 5.023 4.340 0.002 0.000 0.266 92 R C -0.729 175.433 176.300 -0.230 0.000 1.051 92 R CA -0.819 55.106 56.100 -0.292 0.000 0.943 92 R CB 1.416 31.711 30.300 -0.008 0.000 1.228 92 R HN 0.408 nan 8.270 nan 0.000 0.467 93 S N 0.617 116.373 115.700 0.094 0.000 2.562 93 S HA 0.194 4.665 4.470 0.002 0.000 0.281 93 S C -0.234 174.501 174.600 0.226 0.000 1.333 93 S CA -0.270 58.068 58.200 0.230 0.000 1.052 93 S CB 0.883 64.046 63.200 -0.062 0.000 0.884 93 S HN 0.498 nan 8.310 nan 0.000 0.506 94 S N 0.654 116.568 115.700 0.357 0.000 2.557 94 S HA 0.357 4.828 4.470 0.002 0.000 0.291 94 S C -0.719 174.030 174.600 0.248 0.000 1.116 94 S CA -0.757 57.594 58.200 0.251 0.000 0.992 94 S CB 0.950 64.255 63.200 0.174 0.000 1.028 94 S HN 0.644 nan 8.310 nan 0.000 0.484 95 D N 2.684 123.186 120.400 0.170 0.000 2.462 95 D HA 0.233 4.875 4.640 0.002 0.000 0.221 95 D C -0.558 175.772 176.300 0.050 0.000 1.173 95 D CA 0.244 54.296 54.000 0.086 0.000 0.831 95 D CB 0.514 41.374 40.800 0.101 0.000 1.001 95 D HN 0.791 nan 8.370 nan 0.000 0.499 96 D N -1.682 118.756 120.400 0.064 0.000 2.738 96 D HA 0.088 4.730 4.640 0.002 0.000 0.308 96 D C 0.030 176.371 176.300 0.068 0.000 1.311 96 D CA -0.523 53.509 54.000 0.053 0.000 0.799 96 D CB 0.458 41.286 40.800 0.047 0.000 1.332 96 D HN -0.340 nan 8.370 nan 0.000 0.441 97 M N 0.001 119.640 119.600 0.065 0.000 2.484 97 M HA 0.186 4.668 4.480 0.002 0.000 0.307 97 M C -0.176 176.174 176.300 0.083 0.000 1.149 97 M CA -0.312 55.036 55.300 0.080 0.000 0.972 97 M CB -0.644 32.001 32.600 0.075 0.000 1.400 97 M HN 0.411 nan 8.290 nan 0.000 0.508 98 D N 1.843 122.287 120.400 0.074 0.000 2.367 98 D HA 0.115 4.757 4.640 0.002 0.000 0.255 98 D C 1.106 177.467 176.300 0.102 0.000 1.300 98 D CA 0.156 54.202 54.000 0.077 0.000 0.959 98 D CB 0.382 41.217 40.800 0.059 0.000 1.064 98 D HN 0.287 nan 8.370 nan 0.000 0.509 99 I N 2.009 122.660 120.570 0.135 0.000 2.142 99 I HA -0.286 3.886 4.170 0.002 0.000 0.240 99 I C 2.252 178.533 176.117 0.274 0.000 1.078 99 I CA 0.870 62.303 61.300 0.221 0.000 1.343 99 I CB -0.328 37.814 38.000 0.236 0.000 1.046 99 I HN 0.334 nan 8.210 nan 0.000 0.405 100 T N 0.168 114.831 114.554 0.181 0.000 2.685 100 T HA -0.212 4.140 4.350 0.002 0.000 0.268 100 T C 2.105 176.891 174.700 0.143 0.000 1.034 100 T CA 1.994 64.186 62.100 0.154 0.000 1.149 100 T CB -0.271 68.645 68.868 0.079 0.000 0.860 100 T HN 0.278 nan 8.240 nan 0.000 0.449 101 S N 0.558 116.314 115.700 0.094 0.000 2.383 101 S HA 0.038 4.509 4.470 0.002 0.000 0.227 101 S C 1.978 176.584 174.600 0.009 0.000 1.026 101 S CA 0.987 59.214 58.200 0.044 0.000 0.981 101 S CB -0.337 62.878 63.200 0.025 0.000 0.818 101 S HN 0.460 nan 8.310 nan 0.000 0.472 102 M N 0.267 119.875 119.600 0.012 0.000 2.067 102 M HA -0.135 4.347 4.480 0.002 0.000 0.260 102 M C 1.538 177.692 176.300 -0.244 0.000 1.069 102 M CA 1.802 57.025 55.300 -0.128 0.000 1.117 102 M CB -0.286 32.232 32.600 -0.138 0.000 1.334 102 M HN 0.281 nan 8.290 nan 0.000 0.407 103 F N -0.000 119.912 119.950 -0.063 0.000 2.171 103 F HA -0.189 4.340 4.527 0.002 0.000 0.300 103 F C 2.675 178.417 175.800 -0.096 0.000 1.090 103 F CA 1.964 59.942 58.000 -0.037 0.000 1.293 103 F CB -0.582 38.480 39.000 0.102 0.000 1.013 103 F HN 0.223 nan 8.300 nan 0.000 0.486 104 R N -0.100 120.460 120.500 0.100 0.000 2.075 104 R HA -0.126 4.215 4.340 0.002 0.000 0.232 104 R C 1.975 178.228 176.300 -0.078 0.000 1.126 104 R CA 2.007 58.121 56.100 0.023 0.000 0.963 104 R CB -0.608 29.707 30.300 0.025 0.000 0.858 104 R HN 0.132 nan 8.270 nan 0.000 0.435 105 T N 1.127 115.596 114.554 -0.142 0.000 2.777 105 T HA -0.076 4.276 4.350 0.002 0.000 0.266 105 T C 1.780 176.257 174.700 -0.371 0.000 1.040 105 T CA 1.311 63.284 62.100 -0.212 0.000 1.141 105 T CB -0.031 68.721 68.868 -0.194 0.000 0.868 105 T HN 0.141 nan 8.240 nan 0.000 0.444 106 M N 1.808 121.078 119.600 -0.550 0.000 2.117 106 M HA -0.020 4.461 4.480 0.002 0.000 0.262 106 M C 1.995 177.982 176.300 -0.521 0.000 1.065 106 M CA 1.230 55.996 55.300 -0.890 0.000 1.114 106 M CB -1.349 30.062 32.600 -1.982 0.000 1.361 106 M HN 0.172 nan 8.290 nan 0.000 0.408 107 N N 0.479 119.045 118.700 -0.223 0.000 2.244 107 N HA -0.171 4.571 4.740 0.002 0.000 0.183 107 N C 1.652 177.126 175.510 -0.060 0.000 1.016 107 N CA 1.098 54.152 53.050 0.006 0.000 0.866 107 N CB -0.285 38.260 38.487 0.097 0.000 0.980 107 N HN 0.547 nan 8.380 nan 0.000 0.430 108 E N 0.785 120.901 120.200 -0.141 0.000 2.077 108 E HA -0.097 4.254 4.350 0.002 0.000 0.193 108 E C 1.805 178.288 176.600 -0.194 0.000 0.989 108 E CA 1.100 57.421 56.400 -0.132 0.000 0.800 108 E CB -0.028 29.593 29.700 -0.132 0.000 0.746 108 E HN 0.280 nan 8.360 nan 0.000 0.452 109 A N 0.591 123.176 122.820 -0.392 0.000 1.933 109 A HA -0.123 4.198 4.320 0.002 0.000 0.218 109 A C 2.392 179.810 177.584 -0.277 0.000 1.175 109 A CA 1.473 53.168 52.037 -0.570 0.000 0.628 109 A CB -0.599 17.499 19.000 -1.503 0.000 0.814 109 A HN 0.238 nan 8.150 nan 0.000 0.444 110 V N -0.477 119.391 119.914 -0.077 0.000 2.427 110 V HA -0.203 3.918 4.120 0.002 0.000 0.248 110 V C 2.535 178.694 176.094 0.110 0.000 1.051 110 V CA 1.809 64.243 62.300 0.223 0.000 1.048 110 V CB -0.750 31.309 31.823 0.394 0.000 0.666 110 V HN 0.363 nan 8.190 nan 0.000 0.456 111 V N 0.854 120.793 119.914 0.041 0.000 2.295 111 V HA -0.239 3.883 4.120 0.002 0.000 0.246 111 V C 2.346 178.443 176.094 0.005 0.000 1.049 111 V CA 2.153 64.465 62.300 0.020 0.000 1.024 111 V CB -0.842 30.981 31.823 0.001 0.000 0.648 111 V HN 0.578 nan 8.190 nan 0.000 0.447 112 N N 0.205 118.896 118.700 -0.015 0.000 2.223 112 N HA -0.119 4.622 4.740 0.002 0.000 0.185 112 N C 2.049 177.563 175.510 0.006 0.000 1.016 112 N CA 1.655 54.696 53.050 -0.016 0.000 0.863 112 N CB -0.362 38.102 38.487 -0.039 0.000 0.983 112 N HN 0.439 nan 8.380 nan 0.000 0.429 113 S N 1.150 116.869 115.700 0.032 0.000 2.345 113 S HA 0.054 4.526 4.470 0.002 0.000 0.220 113 S C 2.097 176.715 174.600 0.030 0.000 1.031 113 S CA 0.608 58.840 58.200 0.053 0.000 0.996 113 S CB -0.304 62.965 63.200 0.115 0.000 0.882 113 S HN 0.238 nan 8.310 nan 0.000 0.445 114 L N 1.064 122.306 121.223 0.032 0.000 2.191 114 L HA -0.036 4.306 4.340 0.002 0.000 0.212 114 L C 2.635 179.504 176.870 -0.002 0.000 1.103 114 L CA 0.877 55.723 54.840 0.010 0.000 0.769 114 L CB -0.411 41.648 42.059 0.000 0.000 0.908 114 L HN 0.238 nan 8.230 nan 0.000 0.438 115 R N 1.042 121.541 120.500 -0.001 0.000 2.081 115 R HA -0.163 4.179 4.340 0.002 0.000 0.235 115 R C 2.269 178.569 176.300 -0.000 0.000 1.131 115 R CA 1.471 57.569 56.100 -0.004 0.000 0.960 115 R CB -0.255 30.042 30.300 -0.004 0.000 0.856 115 R HN 0.252 nan 8.270 nan 0.000 0.436 116 I N 0.748 121.319 120.570 0.001 0.000 2.315 116 I HA -0.302 3.870 4.170 0.002 0.000 0.251 116 I C 1.575 177.693 176.117 0.001 0.000 1.125 116 I CA 1.232 62.532 61.300 0.000 0.000 1.392 116 I CB -0.134 37.866 38.000 -0.000 0.000 1.065 116 I HN 0.272 nan 8.210 nan 0.000 0.424 117 L N 0.083 121.308 121.223 0.002 0.000 2.592 117 L HA 0.217 4.559 4.340 0.002 0.000 0.227 117 L C 1.505 178.384 176.870 0.015 0.000 1.127 117 L CA 0.528 55.372 54.840 0.006 0.000 0.884 117 L CB -0.269 41.795 42.059 0.007 0.000 1.065 117 L HN 0.488 nan 8.230 nan 0.000 0.457 118 G N 1.127 109.933 108.800 0.010 0.000 2.141 118 G HA2 -0.271 3.691 3.960 0.002 0.000 0.242 118 G HA3 -0.271 3.691 3.960 0.002 0.000 0.242 118 G C -0.292 174.617 174.900 0.016 0.000 0.982 118 G CA -0.035 45.075 45.100 0.017 0.000 0.662 118 G HN 0.175 nan 8.290 nan 0.000 0.527 119 L N 1.507 122.726 121.223 -0.006 0.000 2.280 119 L HA 0.676 5.018 4.340 0.002 0.000 0.287 119 L C -0.928 175.898 176.870 -0.074 0.000 1.023 119 L CA -1.168 53.641 54.840 -0.053 0.000 0.819 119 L CB 1.194 43.202 42.059 -0.085 0.000 1.212 119 L HN 0.040 nan 8.230 nan 0.000 0.420 120 D N 5.727 126.080 120.400 -0.078 0.000 2.380 120 D HA 0.539 5.181 4.640 0.002 0.000 0.230 120 D C -0.169 176.074 176.300 -0.095 0.000 1.154 120 D CA 0.210 54.173 54.000 -0.060 0.000 0.859 120 D CB 1.530 42.314 40.800 -0.026 0.000 1.045 120 D HN 0.697 nan 8.370 nan 0.000 0.495 121 A N 3.174 125.948 122.820 -0.077 0.000 2.309 121 A HA 0.932 5.254 4.320 0.002 0.000 0.317 121 A C -0.008 177.561 177.584 -0.025 0.000 1.134 121 A CA -0.769 51.223 52.037 -0.073 0.000 0.866 121 A CB 1.606 20.564 19.000 -0.070 0.000 1.329 121 A HN 0.587 nan 8.150 nan 0.000 0.477 122 R N -0.561 119.935 120.500 -0.007 0.000 2.710 122 R HA 0.616 4.958 4.340 0.002 0.000 0.270 122 R C -3.365 172.954 176.300 0.031 0.000 1.021 122 R CA -1.644 54.463 56.100 0.012 0.000 0.889 122 R CB 1.716 32.021 30.300 0.008 0.000 1.243 122 R HN 0.469 nan 8.270 nan 0.000 0.464 123 P HA 0.159 nan 4.420 nan 0.000 0.276 123 P C -0.059 177.267 177.300 0.042 0.000 1.244 123 P CA -0.085 63.050 63.100 0.058 0.000 0.801 123 P CB 0.992 32.729 31.700 0.062 0.000 1.006 124 G N 0.785 109.612 108.800 0.045 0.000 2.634 124 G HA2 0.118 4.080 3.960 0.002 0.000 0.255 124 G HA3 0.118 4.080 3.960 0.002 0.000 0.255 124 G C 0.778 175.689 174.900 0.018 0.000 1.205 124 G CA -0.341 44.776 45.100 0.029 0.000 0.884 124 G HN 0.635 nan 8.290 nan 0.000 0.549 125 E N -0.655 119.552 120.200 0.011 0.000 2.256 125 E HA 0.079 4.431 4.350 0.002 0.000 0.198 125 E C 0.738 177.337 176.600 -0.002 0.000 0.908 125 E CA -0.311 56.093 56.400 0.006 0.000 0.915 125 E CB -0.071 29.633 29.700 0.008 0.000 0.890 125 E HN 0.327 nan 8.360 nan 0.000 0.484 126 L N 2.306 123.527 121.223 -0.005 0.000 2.483 126 L HA 0.098 4.439 4.340 0.002 0.000 0.276 126 L C 0.401 177.256 176.870 -0.025 0.000 1.213 126 L CA -0.141 54.692 54.840 -0.011 0.000 0.843 126 L CB 0.074 42.128 42.059 -0.008 0.000 1.107 126 L HN 0.104 nan 8.230 nan 0.000 0.487 127 N N 2.375 121.060 118.700 -0.026 0.000 3.112 127 N HA 0.156 4.898 4.740 0.002 0.000 0.270 127 N C -1.287 174.202 175.510 -0.034 0.000 1.385 127 N CA 0.035 53.062 53.050 -0.037 0.000 0.986 127 N CB 0.277 38.747 38.487 -0.029 0.000 1.261 127 N HN 0.487 nan 8.380 nan 0.000 0.495 128 D N 1.199 121.577 120.400 -0.037 0.000 2.470 128 D HA 0.083 4.724 4.640 0.002 0.000 0.233 128 D C 1.042 177.324 176.300 -0.030 0.000 1.372 128 D CA -0.408 53.575 54.000 -0.029 0.000 0.994 128 D CB 1.470 42.259 40.800 -0.019 0.000 1.377 128 D HN -0.104 nan 8.370 nan 0.000 0.586 129 V N 2.760 122.655 119.914 -0.031 0.000 2.594 129 V HA -0.200 3.921 4.120 0.002 0.000 0.253 129 V C 2.437 178.527 176.094 -0.006 0.000 1.069 129 V CA 2.232 64.519 62.300 -0.021 0.000 1.082 129 V CB -0.596 31.221 31.823 -0.010 0.000 0.680 129 V HN 0.666 nan 8.190 nan 0.000 0.469 130 S N 1.197 116.893 115.700 -0.008 0.000 2.387 130 S HA 0.003 4.474 4.470 0.002 0.000 0.226 130 S C 1.158 175.759 174.600 0.000 0.000 1.026 130 S CA 0.478 58.676 58.200 -0.003 0.000 0.972 130 S CB -0.761 62.434 63.200 -0.008 0.000 0.814 130 S HN 0.686 nan 8.310 nan 0.000 0.477 131 I N 0.600 121.169 120.570 -0.002 0.000 2.648 131 I HA 0.245 4.417 4.170 0.002 0.000 0.284 131 I C -1.266 174.856 176.117 0.009 0.000 1.153 131 I CA -1.846 59.455 61.300 0.002 0.000 1.426 131 I CB 0.544 38.544 38.000 0.000 0.000 1.381 131 I HN -0.055 nan 8.210 nan 0.000 0.571 132 P HA -0.100 nan 4.420 nan 0.000 0.216 132 P C 0.534 177.851 177.300 0.028 0.000 1.153 132 P CA 1.328 64.442 63.100 0.024 0.000 0.848 132 P CB -0.052 31.662 31.700 0.024 0.000 0.787 133 V N -5.053 114.876 119.914 0.025 0.000 3.126 133 V HA 0.512 4.634 4.120 0.002 0.000 0.314 133 V C 0.570 176.678 176.094 0.023 0.000 1.138 133 V CA -0.650 61.669 62.300 0.030 0.000 1.034 133 V CB 0.929 32.774 31.823 0.037 0.000 1.075 133 V HN 0.279 nan 8.190 nan 0.000 0.442 134 N N -0.177 118.540 118.700 0.027 0.000 2.829 134 N HA -0.162 4.579 4.740 0.002 0.000 0.250 134 N C 0.018 175.535 175.510 0.011 0.000 1.090 134 N CA 0.824 53.888 53.050 0.022 0.000 0.781 134 N CB -0.588 37.911 38.487 0.019 0.000 1.124 134 N HN 0.876 nan 8.380 nan 0.000 0.559 135 K N 0.776 121.180 120.400 0.007 0.000 2.126 135 K HA 0.150 4.472 4.320 0.002 0.000 0.257 135 K C 1.023 177.614 176.600 -0.016 0.000 1.007 135 K CA -0.427 55.851 56.287 -0.016 0.000 0.928 135 K CB 0.589 33.070 32.500 -0.032 0.000 1.013 135 K HN 0.104 nan 8.250 nan 0.000 0.473 136 K N 0.659 121.033 120.400 -0.043 0.000 2.442 136 K HA -0.094 4.228 4.320 0.002 0.000 0.198 136 K C 1.457 178.043 176.600 -0.024 0.000 1.042 136 K CA 1.410 57.680 56.287 -0.029 0.000 0.958 136 K CB -0.043 32.429 32.500 -0.046 0.000 0.766 136 K HN 0.701 nan 8.250 nan 0.000 0.474 137 T N -1.841 112.660 114.554 -0.088 0.000 3.107 137 T HA 0.054 4.405 4.350 0.002 0.000 0.249 137 T C 0.369 175.151 174.700 0.136 0.000 1.096 137 T CA -0.218 61.860 62.100 -0.037 0.000 1.012 137 T CB 0.176 68.873 68.868 -0.286 0.000 0.977 137 T HN -0.115 nan 8.240 nan 0.000 0.527 138 D N 1.017 121.469 120.400 0.087 0.000 2.326 138 D HA 0.463 5.105 4.640 0.002 0.000 0.251 138 D C -0.392 175.978 176.300 0.117 0.000 1.023 138 D CA -0.649 53.411 54.000 0.101 0.000 0.966 138 D CB 1.455 42.293 40.800 0.064 0.000 1.156 138 D HN 0.084 nan 8.370 nan 0.000 0.494 139 I N 1.663 122.303 120.570 0.116 0.000 2.436 139 I HA 0.254 4.425 4.170 0.002 0.000 0.289 139 I C -0.165 175.989 176.117 0.063 0.000 1.010 139 I CA -0.538 60.824 61.300 0.103 0.000 1.098 139 I CB 1.346 39.430 38.000 0.139 0.000 1.266 139 I HN 0.141 nan 8.210 nan 0.000 0.434 140 M N 4.939 124.562 119.600 0.037 0.000 2.508 140 M HA 0.578 5.060 4.480 0.002 0.000 0.327 140 M C -0.088 176.192 176.300 -0.034 0.000 1.160 140 M CA -0.762 54.549 55.300 0.019 0.000 0.980 140 M CB 1.814 34.431 32.600 0.029 0.000 1.693 140 M HN 0.577 nan 8.290 nan 0.000 0.452 141 A N 1.586 124.367 122.820 -0.065 0.000 2.399 141 A HA 0.675 4.996 4.320 0.002 0.000 0.327 141 A C 0.790 178.360 177.584 -0.023 0.000 1.367 141 A CA 0.257 52.161 52.037 -0.222 0.000 0.842 141 A CB -0.106 18.495 19.000 -0.666 0.000 1.142 141 A HN 1.183 nan 8.150 nan 0.000 0.495 142 G N 1.731 110.536 108.800 0.008 0.000 2.609 142 G HA2 -0.261 3.701 3.960 0.002 0.000 0.288 142 G HA3 -0.261 3.701 3.960 0.002 0.000 0.288 142 G C 0.505 175.448 174.900 0.071 0.000 1.211 142 G CA 0.535 45.682 45.100 0.078 0.000 0.963 142 G HN 0.630 nan 8.290 nan 0.000 0.541 143 E N 1.231 121.488 120.200 0.096 0.000 2.562 143 E HA 0.160 4.511 4.350 0.002 0.000 0.214 143 E C 0.474 177.124 176.600 0.083 0.000 0.979 143 E CA 0.176 56.620 56.400 0.074 0.000 1.002 143 E CB 0.693 30.431 29.700 0.063 0.000 1.048 143 E HN 0.498 nan 8.360 nan 0.000 0.488 144 K N 1.346 121.819 120.400 0.121 0.000 2.098 144 K HA 0.321 4.643 4.320 0.002 0.000 0.258 144 K C 0.193 176.856 176.600 0.106 0.000 0.973 144 K CA -0.519 55.844 56.287 0.127 0.000 0.898 144 K CB 1.914 34.532 32.500 0.197 0.000 1.057 144 K HN -0.157 nan 8.250 nan 0.000 0.447 145 K N 2.787 123.243 120.400 0.094 0.000 2.183 145 K HA 0.229 4.550 4.320 0.002 0.000 0.274 145 K C 0.764 177.420 176.600 0.094 0.000 1.009 145 K CA -0.289 56.046 56.287 0.081 0.000 0.888 145 K CB 0.434 32.977 32.500 0.071 0.000 1.078 145 K HN 0.727 nan 8.250 nan 0.000 0.459 146 I N 1.153 121.772 120.570 0.082 0.000 4.288 146 I HA 0.307 4.478 4.170 0.002 0.000 0.331 146 I C -0.037 176.129 176.117 0.082 0.000 1.322 146 I CA -0.418 60.934 61.300 0.088 0.000 1.149 146 I CB 0.581 38.618 38.000 0.061 0.000 1.112 146 I HN 0.490 nan 8.210 nan 0.000 0.403 147 M N 1.687 121.336 119.600 0.082 0.000 2.365 147 M HA 0.632 5.114 4.480 0.002 0.000 0.287 147 M C -1.516 174.826 176.300 0.071 0.000 1.154 147 M CA -0.326 55.020 55.300 0.077 0.000 0.941 147 M CB 2.506 35.185 32.600 0.132 0.000 1.704 147 M HN 0.135 nan 8.290 nan 0.000 0.479 148 G N 2.005 110.824 108.800 0.033 0.000 2.498 148 G HA2 0.933 4.894 3.960 0.002 0.000 0.312 148 G HA3 0.933 4.894 3.960 0.002 0.000 0.312 148 G C -1.874 173.017 174.900 -0.015 0.000 1.230 148 G CA -0.445 44.681 45.100 0.043 0.000 0.968 148 G HN 0.938 nan 8.290 nan 0.000 0.481 149 A N -0.761 122.079 122.820 0.033 0.000 2.606 149 A HA 1.019 5.340 4.320 0.002 0.000 0.293 149 A C -0.510 177.129 177.584 0.092 0.000 1.082 149 A CA 0.008 52.009 52.037 -0.060 0.000 0.685 149 A CB 1.507 20.484 19.000 -0.037 0.000 1.284 149 A HN 2.314 nan 8.150 nan 0.000 0.408 150 A N -0.545 122.180 122.820 -0.160 0.000 2.593 150 A HA 1.027 5.348 4.320 0.002 0.000 0.290 150 A C -0.140 177.203 177.584 -0.401 0.000 1.126 150 A CA -0.178 51.848 52.037 -0.019 0.000 0.695 150 A CB 1.451 20.465 19.000 0.024 0.000 1.290 150 A HN 2.595 nan 8.150 nan 0.000 0.414 151 G N -1.698 107.070 108.800 -0.053 0.000 2.576 151 G HA2 0.831 4.793 3.960 0.002 0.000 0.290 151 G HA3 0.831 4.793 3.960 0.002 0.000 0.290 151 G C -1.066 173.839 174.900 0.009 0.000 1.442 151 G CA 0.344 45.337 45.100 -0.178 0.000 0.792 151 G HN 2.097 nan 8.290 nan 0.000 0.491 152 A N -0.143 122.646 122.820 -0.051 0.000 2.572 152 A HA 0.907 5.229 4.320 0.002 0.000 0.295 152 A C -0.781 176.859 177.584 0.092 0.000 1.072 152 A CA -0.603 51.471 52.037 0.061 0.000 0.691 152 A CB 1.623 20.720 19.000 0.162 0.000 1.291 152 A HN 0.787 nan 8.150 nan 0.000 0.404 153 M N 1.679 121.410 119.600 0.218 0.000 2.386 153 M HA 0.572 5.053 4.480 0.002 0.000 0.293 153 M C -0.321 176.143 176.300 0.275 0.000 1.120 153 M CA -0.478 54.973 55.300 0.251 0.000 0.909 153 M CB 2.732 35.431 32.600 0.166 0.000 1.661 153 M HN 0.913 nan 8.290 nan 0.000 0.452 154 R N 0.394 121.054 120.500 0.267 0.000 2.855 154 R HA 0.572 4.914 4.340 0.002 0.000 0.266 154 R C -1.119 175.256 176.300 0.126 0.000 1.034 154 R CA -1.188 55.016 56.100 0.172 0.000 0.944 154 R CB 1.735 32.112 30.300 0.128 0.000 1.219 154 R HN 0.599 nan 8.270 nan 0.000 0.474 155 K N 0.451 120.901 120.400 0.083 0.000 2.437 155 K HA 0.033 4.354 4.320 0.002 0.000 0.277 155 K C 0.574 177.220 176.600 0.077 0.000 1.073 155 K CA 1.851 58.172 56.287 0.057 0.000 1.105 155 K CB -0.262 32.254 32.500 0.027 0.000 0.881 155 K HN 0.870 nan 8.250 nan 0.000 0.475 156 G N 1.861 110.719 108.800 0.096 0.000 2.199 156 G HA2 -0.233 3.728 3.960 0.002 0.000 0.254 156 G HA3 -0.233 3.728 3.960 0.002 0.000 0.254 156 G C -0.105 175.021 174.900 0.377 0.000 0.982 156 G CA 0.030 45.265 45.100 0.225 0.000 0.632 156 G HN 1.031 nan 8.290 nan 0.000 0.529 157 A N -0.602 122.369 122.820 0.252 0.000 2.604 157 A HA 0.825 5.147 4.320 0.002 0.000 0.295 157 A C -0.649 177.085 177.584 0.251 0.000 1.067 157 A CA 0.195 52.364 52.037 0.220 0.000 0.683 157 A CB 1.315 20.433 19.000 0.197 0.000 1.281 157 A HN 1.313 nan 8.150 nan 0.000 0.407 158 K N 0.614 121.130 120.400 0.193 0.000 2.502 158 K HA 0.801 5.123 4.320 0.002 0.000 0.257 158 K C -1.808 174.806 176.600 0.024 0.000 0.938 158 K CA -0.771 55.619 56.287 0.170 0.000 0.819 158 K CB 2.156 34.702 32.500 0.076 0.000 1.333 158 K HN 0.834 nan 8.250 nan 0.000 0.434 159 L N 1.991 123.090 121.223 -0.206 0.000 2.365 159 L HA 0.687 5.028 4.340 0.002 0.000 0.273 159 L C -2.027 174.739 176.870 -0.174 0.000 1.000 159 L CA -0.148 54.490 54.840 -0.336 0.000 0.819 159 L CB 1.655 43.160 42.059 -0.922 0.000 1.284 159 L HN 0.892 nan 8.230 nan 0.000 0.418 160 W N 5.639 126.756 121.300 -0.305 0.000 2.968 160 W HA 0.617 5.278 4.660 0.002 0.000 0.337 160 W C -1.600 174.759 176.519 -0.267 0.000 1.060 160 W CA -0.260 56.849 57.345 -0.393 0.000 1.240 160 W CB 0.982 30.224 29.460 -0.364 0.000 1.370 160 W HN 0.841 nan 8.180 nan 0.000 0.459 161 H N 3.416 121.963 119.070 -0.871 0.000 2.806 161 H HA 0.938 5.496 4.556 0.002 0.000 0.367 161 H C -1.187 173.435 175.328 -1.177 0.000 1.136 161 H CA -0.946 54.593 56.048 -0.848 0.000 1.178 161 H CB 1.432 30.992 29.762 -0.336 0.000 1.718 161 H HN 0.524 nan 8.280 nan 0.000 0.540 162 A N 1.623 123.754 122.820 -1.147 0.000 2.430 162 A HA 0.928 5.249 4.320 0.002 0.000 0.300 162 A C -1.090 176.044 177.584 -0.749 0.000 1.124 162 A CA -0.641 50.769 52.037 -1.045 0.000 0.766 162 A CB 1.329 19.461 19.000 -1.446 0.000 1.328 162 A HN 1.325 nan 8.150 nan 0.000 0.424 163 A N 1.035 123.591 122.820 -0.439 0.000 2.375 163 A HA 0.652 4.973 4.320 0.002 0.000 0.291 163 A C -0.651 176.828 177.584 -0.176 0.000 1.160 163 A CA -0.173 51.659 52.037 -0.342 0.000 0.747 163 A CB 0.556 19.407 19.000 -0.249 0.000 1.170 163 A HN 1.025 nan 8.150 nan 0.000 0.458 164 M N 3.435 122.982 119.600 -0.088 0.000 2.336 164 M HA 0.548 5.030 4.480 0.002 0.000 0.342 164 M C -1.531 174.763 176.300 -0.011 0.000 1.128 164 M CA -0.779 54.545 55.300 0.040 0.000 1.016 164 M CB 1.079 33.805 32.600 0.211 0.000 1.665 164 M HN 0.619 nan 8.290 nan 0.000 0.445 165 L N 5.844 127.081 121.223 0.023 0.000 2.312 165 L HA 0.219 4.561 4.340 0.002 0.000 0.287 165 L C 0.504 177.403 176.870 0.048 0.000 1.091 165 L CA -0.601 54.253 54.840 0.023 0.000 0.846 165 L CB 0.591 42.691 42.059 0.068 0.000 1.219 165 L HN 0.698 nan 8.230 nan 0.000 0.439 166 V N 1.637 121.551 119.914 -0.000 0.000 2.391 166 V HA -0.103 4.019 4.120 0.002 0.000 0.237 166 V C 0.819 176.988 176.094 0.125 0.000 1.046 166 V CA 1.092 63.420 62.300 0.047 0.000 1.053 166 V CB -0.343 31.481 31.823 0.002 0.000 0.704 166 V HN 1.063 nan 8.190 nan 0.000 0.475 167 H N -2.142 116.955 119.070 0.045 0.000 2.924 167 H HA 0.464 5.021 4.556 0.002 0.000 0.229 167 H C -0.124 175.241 175.328 0.060 0.000 1.345 167 H CA -0.338 55.739 56.048 0.049 0.000 1.044 167 H CB -0.854 28.928 29.762 0.034 0.000 2.221 167 H HN 0.108 nan 8.280 nan 0.000 0.574 168 T N 0.759 115.339 114.554 0.043 0.000 2.860 168 T HA -0.029 4.322 4.350 0.002 0.000 0.299 168 T C 0.204 174.992 174.700 0.146 0.000 1.045 168 T CA -0.165 61.987 62.100 0.087 0.000 1.071 168 T CB 0.658 69.585 68.868 0.100 0.000 0.985 168 T HN 0.531 nan 8.240 nan 0.000 0.537 169 D N 2.537 123.048 120.400 0.184 0.000 2.455 169 D HA 0.062 4.704 4.640 0.002 0.000 0.234 169 D C 1.388 177.731 176.300 0.071 0.000 1.224 169 D CA -0.040 54.037 54.000 0.128 0.000 0.999 169 D CB -0.045 40.835 40.800 0.133 0.000 1.072 169 D HN 0.440 nan 8.370 nan 0.000 0.514 170 L N 2.199 123.460 121.223 0.064 0.000 2.129 170 L HA -0.215 4.127 4.340 0.002 0.000 0.212 170 L C 1.684 178.547 176.870 -0.012 0.000 1.087 170 L CA 0.901 55.763 54.840 0.038 0.000 0.757 170 L CB -0.200 41.886 42.059 0.045 0.000 0.896 170 L HN 0.252 nan 8.230 nan 0.000 0.434 171 D N -0.196 120.194 120.400 -0.018 0.000 2.075 171 D HA -0.209 4.433 4.640 0.002 0.000 0.196 171 D C 2.026 178.269 176.300 -0.096 0.000 0.985 171 D CA 1.219 55.194 54.000 -0.041 0.000 0.834 171 D CB -0.239 40.550 40.800 -0.020 0.000 0.987 171 D HN 0.137 nan 8.370 nan 0.000 0.452 172 M N 1.146 120.674 119.600 -0.119 0.000 2.089 172 M HA -0.176 4.306 4.480 0.002 0.000 0.257 172 M C 1.927 177.933 176.300 -0.490 0.000 1.071 172 M CA 1.272 56.431 55.300 -0.236 0.000 1.096 172 M CB -0.733 31.721 32.600 -0.243 0.000 1.330 172 M HN 0.155 nan 8.290 nan 0.000 0.403 173 L N -0.254 120.638 121.223 -0.552 0.000 1.990 173 L HA -0.161 4.180 4.340 0.002 0.000 0.213 173 L C 2.056 178.813 176.870 -0.188 0.000 1.072 173 L CA 2.684 57.257 54.840 -0.445 0.000 0.755 173 L CB -1.828 40.218 42.059 -0.021 0.000 0.889 173 L HN 0.420 nan 8.230 nan 0.000 0.432 174 S N 0.588 116.217 115.700 -0.117 0.000 2.359 174 S HA -0.209 4.263 4.470 0.002 0.000 0.223 174 S C 2.157 176.689 174.600 -0.112 0.000 1.039 174 S CA 1.605 59.759 58.200 -0.077 0.000 1.042 174 S CB -1.060 62.106 63.200 -0.058 0.000 0.915 174 S HN 0.806 nan 8.310 nan 0.000 0.439 175 A N 1.157 123.880 122.820 -0.161 0.000 1.908 175 A HA -0.097 4.225 4.320 0.002 0.000 0.218 175 A C 2.351 179.761 177.584 -0.290 0.000 1.181 175 A CA 1.917 53.803 52.037 -0.251 0.000 0.627 175 A CB -0.943 17.875 19.000 -0.303 0.000 0.818 175 A HN 0.387 nan 8.150 nan 0.000 0.445 176 V N -0.680 119.149 119.914 -0.141 0.000 2.548 176 V HA -0.035 4.087 4.120 0.002 0.000 0.249 176 V C 0.606 176.722 176.094 0.036 0.000 1.055 176 V CA 0.616 62.944 62.300 0.046 0.000 1.065 176 V CB -0.951 31.003 31.823 0.219 0.000 0.681 176 V HN 0.349 nan 8.190 nan 0.000 0.462 177 L N 1.067 122.295 121.223 0.009 0.000 2.275 177 L HA 0.365 4.706 4.340 0.002 0.000 0.288 177 L C 0.137 177.003 176.870 -0.006 0.000 1.046 177 L CA 0.067 54.923 54.840 0.026 0.000 0.805 177 L CB 0.764 42.854 42.059 0.052 0.000 1.193 177 L HN 0.104 nan 8.230 nan 0.000 0.426 178 K N 2.520 122.919 120.400 -0.002 0.000 2.205 178 K HA 0.605 4.927 4.320 0.002 0.000 0.279 178 K C -0.178 176.419 176.600 -0.005 0.000 1.027 178 K CA -0.439 55.840 56.287 -0.013 0.000 0.932 178 K CB 1.892 34.384 32.500 -0.013 0.000 1.032 178 K HN 0.416 nan 8.250 nan 0.000 0.466 179 V N 0.532 120.440 119.914 -0.009 0.000 5.003 179 V HA 0.258 4.379 4.120 0.002 0.000 0.132 179 V C -1.300 174.789 176.094 -0.007 0.000 1.227 179 V CA 0.245 62.543 62.300 -0.004 0.000 1.094 179 V CB -1.731 30.094 31.823 0.002 0.000 1.358 179 V HN 1.064 nan 8.190 nan 0.000 0.637 192 T N -0.117 114.438 114.554 0.001 0.000 2.643 192 T HA -0.084 4.267 4.350 0.002 0.000 0.264 192 T C 1.825 176.534 174.700 0.014 0.000 1.045 192 T CA 1.208 63.313 62.100 0.009 0.000 1.155 192 T CB -0.691 68.178 68.868 0.003 0.000 0.863 192 T HN 0.601 nan 8.240 nan 0.000 0.420 193 R N 1.441 121.943 120.500 0.004 0.000 2.140 193 R HA -0.160 4.181 4.340 0.002 0.000 0.250 193 R C 2.336 178.646 176.300 0.017 0.000 1.150 193 R CA 2.146 58.251 56.100 0.007 0.000 0.966 193 R CB -0.482 29.816 30.300 -0.005 0.000 0.869 193 R HN 0.681 nan 8.270 nan 0.000 0.445 194 E N -0.608 119.600 120.200 0.014 0.000 2.511 194 E HA -0.063 4.288 4.350 0.002 0.000 0.196 194 E C 1.550 178.169 176.600 0.032 0.000 1.066 194 E CA 0.159 56.570 56.400 0.019 0.000 0.871 194 E CB 0.215 29.922 29.700 0.012 0.000 0.863 194 E HN 0.066 nan 8.360 nan 0.000 0.520 195 R N 0.408 120.929 120.500 0.036 0.000 2.365 195 R HA 0.116 4.458 4.340 0.002 0.000 0.223 195 R C 0.504 176.842 176.300 0.063 0.000 0.899 195 R CA 0.219 56.347 56.100 0.046 0.000 1.059 195 R CB 0.695 31.017 30.300 0.037 0.000 1.086 195 R HN 0.084 nan 8.270 nan 0.000 0.522 196 V N -3.376 116.579 119.914 0.067 0.000 3.158 196 V HA 0.999 5.121 4.120 0.002 0.000 0.315 196 V C -0.575 175.583 176.094 0.108 0.000 1.148 196 V CA -1.137 61.216 62.300 0.088 0.000 1.042 196 V CB 2.064 33.936 31.823 0.080 0.000 1.101 196 V HN 0.037 nan 8.190 nan 0.000 0.448 197 A N 1.240 124.145 122.820 0.143 0.000 2.601 197 A HA 0.727 5.048 4.320 0.002 0.000 0.291 197 A C -1.159 176.549 177.584 0.207 0.000 1.075 197 A CA -0.828 51.317 52.037 0.179 0.000 0.671 197 A CB 1.024 20.196 19.000 0.287 0.000 1.277 197 A HN 0.989 nan 8.150 nan 0.000 0.417 198 N N -0.421 118.398 118.700 0.198 0.000 2.492 198 N HA 0.437 5.179 4.740 0.002 0.000 0.289 198 N C 1.092 176.780 175.510 0.296 0.000 1.133 198 N CA -0.693 52.473 53.050 0.193 0.000 0.961 198 N CB 1.764 40.340 38.487 0.149 0.000 1.186 198 N HN 0.310 nan 8.380 nan 0.000 0.493 199 V N 0.453 120.504 119.914 0.230 0.000 2.469 199 V HA -0.246 3.875 4.120 0.002 0.000 0.251 199 V C 2.134 178.404 176.094 0.293 0.000 1.064 199 V CA 2.152 64.598 62.300 0.242 0.000 1.066 199 V CB -1.000 30.900 31.823 0.129 0.000 0.667 199 V HN 0.945 nan 8.190 nan 0.000 0.461 200 T N -3.403 111.274 114.554 0.205 0.000 3.160 200 T HA -0.088 4.263 4.350 0.002 0.000 0.257 200 T C 1.236 175.991 174.700 0.091 0.000 1.147 200 T CA 0.844 63.030 62.100 0.144 0.000 1.064 200 T CB -0.310 68.626 68.868 0.113 0.000 0.949 200 T HN 0.399 nan 8.240 nan 0.000 0.526 201 D N 0.361 120.808 120.400 0.079 0.000 2.277 201 D HA 0.125 4.766 4.640 0.002 0.000 0.208 201 D C 1.066 177.172 176.300 -0.324 0.000 0.962 201 D CA 0.674 54.569 54.000 -0.174 0.000 0.865 201 D CB -0.075 40.511 40.800 -0.356 0.000 0.939 201 D HN 0.518 nan 8.370 nan 0.000 0.510 202 F N 0.061 120.028 119.950 0.029 0.000 2.419 202 F HA 0.071 4.599 4.527 0.002 0.000 0.283 202 F C 1.046 176.858 175.800 0.020 0.000 1.044 202 F CA -0.094 57.921 58.000 0.025 0.000 1.376 202 F CB 0.281 39.298 39.000 0.029 0.000 1.131 202 F HN -0.274 nan 8.300 nan 0.000 0.585 203 V N -1.699 118.351 119.914 0.227 0.000 2.709 203 V HA 0.464 4.585 4.120 0.002 0.000 0.308 203 V C -1.409 174.737 176.094 0.085 0.000 1.062 203 V CA -1.059 61.316 62.300 0.124 0.000 0.901 203 V CB 1.734 33.621 31.823 0.107 0.000 1.003 203 V HN 0.038 nan 8.190 nan 0.000 0.425 204 D N 3.715 124.145 120.400 0.051 0.000 2.435 204 D HA 0.472 5.114 4.640 0.002 0.000 0.230 204 D C -0.098 176.217 176.300 0.026 0.000 1.215 204 D CA 0.258 54.277 54.000 0.031 0.000 0.947 204 D CB 0.624 41.432 40.800 0.013 0.000 1.048 204 D HN 1.022 nan 8.370 nan 0.000 0.512 205 V N 0.995 120.929 119.914 0.034 0.000 3.007 205 V HA 0.745 4.867 4.120 0.002 0.000 0.311 205 V C 0.201 176.313 176.094 0.029 0.000 1.120 205 V CA -0.848 61.465 62.300 0.023 0.000 0.980 205 V CB 1.356 33.192 31.823 0.022 0.000 1.033 205 V HN 0.429 nan 8.190 nan 0.000 0.429 206 S N 3.060 118.766 115.700 0.010 0.000 2.655 206 S HA 0.460 4.932 4.470 0.002 0.000 0.265 206 S C 1.085 175.696 174.600 0.018 0.000 1.240 206 S CA -0.636 57.576 58.200 0.019 0.000 0.986 206 S CB 0.880 64.076 63.200 -0.007 0.000 0.985 206 S HN 0.731 nan 8.310 nan 0.000 0.562 207 I N 1.224 121.813 120.570 0.032 0.000 2.179 207 I HA -0.153 4.019 4.170 0.002 0.000 0.242 207 I C 1.850 177.905 176.117 -0.103 0.000 1.088 207 I CA 1.575 62.862 61.300 -0.021 0.000 1.357 207 I CB -1.481 36.511 38.000 -0.013 0.000 1.051 207 I HN 0.671 nan 8.210 nan 0.000 0.409 208 D N 0.617 120.957 120.400 -0.099 0.000 2.144 208 D HA -0.179 4.463 4.640 0.002 0.000 0.199 208 D C 2.109 178.314 176.300 -0.158 0.000 0.984 208 D CA 1.022 54.932 54.000 -0.150 0.000 0.834 208 D CB -0.185 40.551 40.800 -0.107 0.000 0.955 208 D HN 0.434 nan 8.370 nan 0.000 0.465 209 E N 0.154 120.293 120.200 -0.102 0.000 2.077 209 E HA -0.118 4.234 4.350 0.002 0.000 0.193 209 E C 2.233 178.768 176.600 -0.110 0.000 0.989 209 E CA 0.667 57.015 56.400 -0.087 0.000 0.800 209 E CB 0.148 29.820 29.700 -0.047 0.000 0.746 209 E HN 0.090 nan 8.360 nan 0.000 0.452 210 V N 1.091 120.938 119.914 -0.112 0.000 2.427 210 V HA -0.238 3.883 4.120 0.002 0.000 0.248 210 V C 2.385 178.330 176.094 -0.249 0.000 1.051 210 V CA 1.871 64.096 62.300 -0.124 0.000 1.048 210 V CB -0.505 31.270 31.823 -0.080 0.000 0.666 210 V HN 0.208 nan 8.190 nan 0.000 0.456 211 R N 0.785 121.060 120.500 -0.375 0.000 2.073 211 R HA -0.163 4.179 4.340 0.002 0.000 0.234 211 R C 2.149 178.097 176.300 -0.587 0.000 1.134 211 R CA 2.016 57.663 56.100 -0.755 0.000 0.952 211 R CB -0.295 29.508 30.300 -0.828 0.000 0.850 211 R HN 0.509 nan 8.270 nan 0.000 0.433 212 N N 0.667 119.165 118.700 -0.337 0.000 2.309 212 N HA -0.121 4.620 4.740 0.002 0.000 0.182 212 N C 1.519 176.954 175.510 -0.126 0.000 1.018 212 N CA 1.345 54.273 53.050 -0.204 0.000 0.876 212 N CB -0.296 38.110 38.487 -0.133 0.000 0.972 212 N HN 0.364 nan 8.380 nan 0.000 0.434 213 A N 1.219 123.966 122.820 -0.121 0.000 1.873 213 A HA -0.019 4.303 4.320 0.002 0.000 0.215 213 A C 2.341 179.916 177.584 -0.015 0.000 1.186 213 A CA 0.849 52.853 52.037 -0.055 0.000 0.616 213 A CB -0.730 18.242 19.000 -0.048 0.000 0.823 213 A HN 0.188 nan 8.150 nan 0.000 0.442 214 L N -0.325 120.862 121.223 -0.060 0.000 2.083 214 L HA -0.175 4.166 4.340 0.002 0.000 0.209 214 L C 2.461 179.417 176.870 0.142 0.000 1.083 214 L CA 1.073 55.935 54.840 0.037 0.000 0.752 214 L CB -0.561 41.398 42.059 -0.168 0.000 0.899 214 L HN 0.380 nan 8.230 nan 0.000 0.433 215 I N -0.381 120.218 120.570 0.048 0.000 2.127 215 I HA -0.338 3.834 4.170 0.002 0.000 0.241 215 I C 2.827 179.048 176.117 0.173 0.000 1.075 215 I CA 1.508 62.876 61.300 0.113 0.000 1.334 215 I CB -0.391 37.630 38.000 0.035 0.000 1.040 215 I HN 0.239 nan 8.210 nan 0.000 0.405 216 R N 0.614 121.176 120.500 0.102 0.000 2.073 216 R HA -0.122 4.219 4.340 0.002 0.000 0.234 216 R C 2.457 178.827 176.300 0.116 0.000 1.134 216 R CA 1.510 57.665 56.100 0.093 0.000 0.952 216 R CB -0.829 29.495 30.300 0.039 0.000 0.850 216 R HN 0.482 nan 8.270 nan 0.000 0.433 217 G N 0.785 109.665 108.800 0.133 0.000 2.514 217 G HA2 -0.276 3.685 3.960 0.002 0.000 0.217 217 G HA3 -0.276 3.685 3.960 0.002 0.000 0.217 217 G C 1.127 176.098 174.900 0.118 0.000 1.198 217 G CA 0.823 45.992 45.100 0.114 0.000 0.780 217 G HN 0.168 nan 8.290 nan 0.000 0.565 218 F N 1.608 121.601 119.950 0.071 0.000 2.171 218 F HA -0.017 4.511 4.527 0.002 0.000 0.300 218 F C 3.131 179.065 175.800 0.224 0.000 1.090 218 F CA 1.343 59.422 58.000 0.132 0.000 1.293 218 F CB -0.365 38.705 39.000 0.118 0.000 1.013 218 F HN 0.090 nan 8.300 nan 0.000 0.486 219 S N -0.368 115.576 115.700 0.406 0.000 2.348 219 S HA -0.187 4.285 4.470 0.002 0.000 0.221 219 S C 1.944 176.559 174.600 0.025 0.000 1.033 219 S CA 1.424 59.776 58.200 0.252 0.000 1.010 219 S CB -0.348 62.989 63.200 0.228 0.000 0.891 219 S HN 0.421 nan 8.310 nan 0.000 0.442 220 E N 0.378 120.565 120.200 -0.021 0.000 2.077 220 E HA -0.099 4.252 4.350 0.002 0.000 0.193 220 E C 2.167 178.636 176.600 -0.218 0.000 0.989 220 E CA 1.481 57.783 56.400 -0.162 0.000 0.800 220 E CB -0.206 29.437 29.700 -0.095 0.000 0.746 220 E HN 0.412 nan 8.360 nan 0.000 0.452 221 T N 1.216 115.715 114.554 -0.092 0.000 2.770 221 T HA -0.044 4.308 4.350 0.002 0.000 0.263 221 T C 1.852 176.593 174.700 0.069 0.000 1.039 221 T CA 0.754 62.822 62.100 -0.053 0.000 1.142 221 T CB -0.046 68.726 68.868 -0.161 0.000 0.868 221 T HN 0.074 nan 8.240 nan 0.000 0.435 222 L N -0.325 120.930 121.223 0.053 0.000 2.492 222 L HA 0.176 4.518 4.340 0.002 0.000 0.223 222 L C 0.142 177.133 176.870 0.202 0.000 1.132 222 L CA 0.247 55.155 54.840 0.114 0.000 0.850 222 L CB -0.525 41.604 42.059 0.116 0.000 0.966 222 L HN 0.393 nan 8.230 nan 0.000 0.454 223 H N -0.526 118.527 119.070 -0.029 0.000 2.819 223 H HA -0.096 4.461 4.556 0.002 0.000 0.323 223 H C -0.556 174.715 175.328 -0.096 0.000 1.243 223 H CA 0.397 56.417 56.048 -0.047 0.000 1.163 223 H CB -1.847 27.890 29.762 -0.043 0.000 1.493 223 H HN 0.215 nan 8.280 nan 0.000 0.434 224 I N 0.588 121.098 120.570 -0.101 0.000 2.447 224 I HA 0.123 4.295 4.170 0.002 0.000 0.287 224 I C -0.003 175.868 176.117 -0.410 0.000 1.023 224 I CA -0.771 60.330 61.300 -0.333 0.000 1.083 224 I CB 1.681 39.300 38.000 -0.635 0.000 1.245 224 I HN 0.144 nan 8.210 nan 0.000 0.434 225 D N 6.961 127.183 120.400 -0.297 0.000 2.453 225 D HA 0.195 4.836 4.640 0.002 0.000 0.223 225 D C -0.769 175.431 176.300 -0.168 0.000 1.183 225 D CA -0.077 53.825 54.000 -0.162 0.000 0.933 225 D CB 0.100 40.854 40.800 -0.077 0.000 1.038 225 D HN 0.037 nan 8.370 nan 0.000 0.513 226 F N 3.028 123.009 119.950 0.051 0.000 2.472 226 F HA 0.314 4.842 4.527 0.002 0.000 0.364 226 F C 1.160 176.987 175.800 0.044 0.000 1.090 226 F CA -0.162 57.872 58.000 0.056 0.000 1.188 226 F CB 0.664 39.710 39.000 0.076 0.000 1.105 226 F HN 0.057 nan 8.300 nan 0.000 0.536 227 R N 2.232 122.859 120.500 0.211 0.000 2.494 227 R HA 0.245 4.587 4.340 0.002 0.000 0.305 227 R C -0.450 175.922 176.300 0.119 0.000 0.959 227 R CA -1.084 55.092 56.100 0.127 0.000 0.864 227 R CB 1.702 32.045 30.300 0.073 0.000 1.159 227 R HN 0.597 nan 8.270 nan 0.000 0.446 228 E N 1.981 122.234 120.200 0.088 0.000 2.652 228 E HA -0.149 4.203 4.350 0.002 0.000 0.255 228 E C -0.743 175.889 176.600 0.053 0.000 0.952 228 E CA 0.927 57.366 56.400 0.065 0.000 0.947 228 E CB 0.451 30.174 29.700 0.039 0.000 0.912 228 E HN 0.390 nan 8.360 nan 0.000 0.489 229 D N 1.536 121.965 120.400 0.048 0.000 2.664 229 D HA 0.352 4.993 4.640 0.002 0.000 0.292 229 D C -1.236 175.073 176.300 0.015 0.000 1.214 229 D CA -0.333 53.688 54.000 0.034 0.000 0.932 229 D CB 1.605 42.435 40.800 0.050 0.000 1.420 229 D HN 0.392 nan 8.370 nan 0.000 0.471 230 T N -1.364 113.192 114.554 0.004 0.000 2.940 230 T HA 0.554 4.905 4.350 0.002 0.000 0.288 230 T C 0.418 175.108 174.700 -0.017 0.000 1.045 230 T CA -0.835 61.256 62.100 -0.016 0.000 1.018 230 T CB 0.707 69.564 68.868 -0.018 0.000 1.151 230 T HN 0.451 nan 8.240 nan 0.000 0.529 231 I N 1.957 122.502 120.570 -0.042 0.000 2.882 231 I HA 0.334 4.506 4.170 0.002 0.000 0.286 231 I C 0.901 177.017 176.117 -0.002 0.000 1.139 231 I CA -0.292 60.990 61.300 -0.029 0.000 1.379 231 I CB 1.209 39.169 38.000 -0.067 0.000 1.410 231 I HN 1.074 nan 8.210 nan 0.000 0.594 232 T N 1.718 116.280 114.554 0.013 0.000 2.927 232 T HA 0.296 4.647 4.350 0.002 0.000 0.281 232 T C 0.818 175.530 174.700 0.019 0.000 0.998 232 T CA -0.619 61.489 62.100 0.013 0.000 1.019 232 T CB 1.428 70.303 68.868 0.011 0.000 1.061 232 T HN 0.692 nan 8.240 nan 0.000 0.518 233 E N 0.359 120.566 120.200 0.012 0.000 2.085 233 E HA -0.193 4.159 4.350 0.002 0.000 0.194 233 E C 2.023 178.631 176.600 0.014 0.000 0.994 233 E CA 1.124 57.532 56.400 0.013 0.000 0.801 233 E CB -0.092 29.612 29.700 0.006 0.000 0.743 233 E HN 0.727 nan 8.360 nan 0.000 0.453 234 K N 1.249 121.654 120.400 0.009 0.000 2.026 234 K HA -0.217 4.104 4.320 0.002 0.000 0.208 234 K C 1.947 178.555 176.600 0.014 0.000 1.048 234 K CA 1.616 57.907 56.287 0.006 0.000 0.929 234 K CB 0.068 32.567 32.500 -0.002 0.000 0.713 234 K HN 0.074 nan 8.250 nan 0.000 0.439 235 E N 0.061 120.277 120.200 0.027 0.000 2.072 235 E HA -0.217 4.135 4.350 0.002 0.000 0.191 235 E C 1.969 178.609 176.600 0.067 0.000 0.985 235 E CA 1.272 57.700 56.400 0.046 0.000 0.801 235 E CB 0.018 29.754 29.700 0.060 0.000 0.750 235 E HN 0.315 nan 8.360 nan 0.000 0.452 236 E N 0.753 120.999 120.200 0.076 0.000 2.110 236 E HA -0.139 4.213 4.350 0.002 0.000 0.193 236 E C 1.921 178.537 176.600 0.028 0.000 0.988 236 E CA 1.488 57.950 56.400 0.103 0.000 0.804 236 E CB -0.018 29.736 29.700 0.091 0.000 0.745 236 E HN 0.004 nan 8.360 nan 0.000 0.458 237 S N 0.170 115.879 115.700 0.015 0.000 2.348 237 S HA -0.136 4.336 4.470 0.002 0.000 0.221 237 S C 1.743 176.335 174.600 -0.015 0.000 1.033 237 S CA 1.075 59.274 58.200 -0.002 0.000 1.010 237 S CB -0.496 62.704 63.200 -0.000 0.000 0.891 237 S HN 0.320 nan 8.310 nan 0.000 0.442 238 L N 1.934 123.150 121.223 -0.012 0.000 2.079 238 L HA -0.038 4.303 4.340 0.002 0.000 0.210 238 L C 2.292 179.135 176.870 -0.045 0.000 1.081 238 L CA 1.753 56.580 54.840 -0.023 0.000 0.752 238 L CB -1.028 41.021 42.059 -0.017 0.000 0.896 238 L HN 0.257 nan 8.230 nan 0.000 0.433 239 A N -0.699 122.077 122.820 -0.074 0.000 1.873 239 A HA -0.157 4.165 4.320 0.002 0.000 0.215 239 A C 2.309 179.791 177.584 -0.169 0.000 1.186 239 A CA 1.285 53.208 52.037 -0.190 0.000 0.616 239 A CB -0.464 18.323 19.000 -0.354 0.000 0.823 239 A HN 0.396 nan 8.150 nan 0.000 0.442 240 R N -0.205 120.222 120.500 -0.121 0.000 2.091 240 R HA -0.159 4.182 4.340 0.002 0.000 0.238 240 R C 2.048 178.370 176.300 0.037 0.000 1.136 240 R CA 1.676 57.751 56.100 -0.041 0.000 0.959 240 R CB -0.754 29.529 30.300 -0.029 0.000 0.856 240 R HN 0.741 nan 8.270 nan 0.000 0.437 241 E N 1.193 121.393 120.200 -0.001 0.000 2.023 241 E HA -0.134 4.218 4.350 0.002 0.000 0.196 241 E C 2.100 178.698 176.600 -0.003 0.000 1.003 241 E CA 1.314 57.712 56.400 -0.003 0.000 0.809 241 E CB -0.393 29.297 29.700 -0.017 0.000 0.755 241 E HN 0.245 nan 8.360 nan 0.000 0.449 242 L N -0.214 121.009 121.223 0.000 0.000 2.079 242 L HA -0.144 4.197 4.340 0.002 0.000 0.210 242 L C 2.430 179.362 176.870 0.102 0.000 1.081 242 L CA 1.309 56.168 54.840 0.033 0.000 0.752 242 L CB -0.581 41.520 42.059 0.070 0.000 0.896 242 L HN 0.212 nan 8.230 nan 0.000 0.433 243 F N 1.555 121.472 119.950 -0.055 0.000 2.031 243 F HA -0.239 4.289 4.527 0.002 0.000 0.295 243 F C 2.227 178.004 175.800 -0.039 0.000 1.133 243 F CA 1.927 59.899 58.000 -0.047 0.000 1.188 243 F CB -0.381 38.532 39.000 -0.146 0.000 0.974 243 F HN 0.065 nan 8.300 nan 0.000 0.473 244 D N 0.288 120.654 120.400 -0.057 0.000 2.133 244 D HA -0.199 4.442 4.640 0.002 0.000 0.195 244 D C 1.887 178.072 176.300 -0.191 0.000 0.997 244 D CA 1.750 55.663 54.000 -0.144 0.000 0.840 244 D CB -0.311 40.492 40.800 0.006 0.000 0.947 244 D HN 0.384 nan 8.370 nan 0.000 0.452 245 K N -0.780 119.531 120.400 -0.147 0.000 2.358 245 K HA 0.149 4.471 4.320 0.002 0.000 0.197 245 K C 1.479 177.962 176.600 -0.195 0.000 1.025 245 K CA 0.086 56.288 56.287 -0.141 0.000 1.104 245 K CB 1.096 33.541 32.500 -0.092 0.000 0.855 245 K HN -0.021 nan 8.250 nan 0.000 0.531 246 K N -1.078 119.148 120.400 -0.291 0.000 2.924 246 K HA 0.068 4.389 4.320 0.002 0.000 0.232 246 K C 0.929 177.191 176.600 -0.565 0.000 1.932 246 K CA -0.135 55.876 56.287 -0.461 0.000 1.209 246 K CB -0.148 31.904 32.500 -0.746 0.000 2.242 246 K HN -0.123 nan 8.250 nan 0.000 0.463 247 Y N 2.049 122.004 120.300 -0.575 0.000 2.315 247 Y HA -0.163 4.389 4.550 0.002 0.000 0.288 247 Y C 2.141 177.880 175.900 -0.270 0.000 1.154 247 Y CA 1.753 59.630 58.100 -0.372 0.000 1.229 247 Y CB 0.070 38.423 38.460 -0.179 0.000 0.980 247 Y HN 0.236 nan 8.280 nan 0.000 0.540 248 S N -1.110 114.304 115.700 -0.478 0.000 2.634 248 S HA 0.085 4.557 4.470 0.002 0.000 0.221 248 S C 0.600 175.051 174.600 -0.247 0.000 0.952 248 S CA -0.037 57.826 58.200 -0.563 0.000 0.930 248 S CB -0.859 61.577 63.200 -1.273 0.000 0.780 248 S HN 0.275 nan 8.310 nan 0.000 0.498 249 T N -1.345 113.128 114.554 -0.135 0.000 2.925 249 T HA 0.490 4.842 4.350 0.002 0.000 0.285 249 T C 0.604 175.324 174.700 0.034 0.000 1.021 249 T CA -0.806 61.264 62.100 -0.050 0.000 1.042 249 T CB 1.626 70.467 68.868 -0.045 0.000 1.037 249 T HN 0.137 nan 8.240 nan 0.000 0.481 250 E N 0.684 120.894 120.200 0.016 0.000 2.072 250 E HA -0.134 4.217 4.350 0.002 0.000 0.190 250 E C 2.142 178.754 176.600 0.019 0.000 0.982 250 E CA 1.020 57.431 56.400 0.018 0.000 0.803 250 E CB 0.041 29.741 29.700 0.000 0.000 0.755 250 E HN 0.884 nan 8.360 nan 0.000 0.453 251 E N 1.369 121.585 120.200 0.026 0.000 2.209 251 E HA -0.225 4.126 4.350 0.002 0.000 0.196 251 E C 1.845 178.470 176.600 0.041 0.000 0.993 251 E CA 0.931 57.343 56.400 0.020 0.000 0.819 251 E CB -0.579 29.137 29.700 0.028 0.000 0.745 251 E HN 0.501 nan 8.360 nan 0.000 0.477 252 W N 2.283 123.523 121.300 -0.101 0.000 2.480 252 W HA 0.044 4.706 4.660 0.002 0.000 0.299 252 W C 1.372 177.825 176.519 -0.110 0.000 1.187 252 W CA 0.909 58.179 57.345 -0.125 0.000 1.347 252 W CB -0.261 29.087 29.460 -0.186 0.000 1.121 252 W HN -0.012 nan 8.180 nan 0.000 0.533 253 N N 0.568 119.247 118.700 -0.034 0.000 2.309 253 N HA -0.148 4.593 4.740 0.002 0.000 0.182 253 N C 1.637 177.041 175.510 -0.178 0.000 1.018 253 N CA 1.519 54.498 53.050 -0.119 0.000 0.876 253 N CB -0.350 38.171 38.487 0.056 0.000 0.972 253 N HN 0.174 nan 8.380 nan 0.000 0.434 254 M N -0.945 118.572 119.600 -0.139 0.000 2.236 254 M HA 0.090 4.572 4.480 0.002 0.000 0.266 254 M C 1.341 177.526 176.300 -0.191 0.000 1.070 254 M CA 0.965 56.189 55.300 -0.127 0.000 1.137 254 M CB -0.670 31.883 32.600 -0.079 0.000 1.378 254 M HN 0.288 nan 8.290 nan 0.000 0.426 255 G N -0.376 108.270 108.800 -0.256 0.000 2.200 255 G HA2 -0.142 3.820 3.960 0.002 0.000 0.145 255 G HA3 -0.142 3.820 3.960 0.002 0.000 0.145 255 G C 0.712 175.469 174.900 -0.239 0.000 1.021 255 G CA 0.186 45.094 45.100 -0.319 0.000 0.720 255 G HN 0.411 nan 8.290 nan 0.000 0.494 256 L N -0.285 120.844 121.223 -0.156 0.000 2.202 256 L HA 0.531 4.872 4.340 0.002 0.000 0.205 256 L C 1.757 178.594 176.870 -0.056 0.000 1.083 256 L CA 0.253 55.038 54.840 -0.091 0.000 0.790 256 L CB -0.112 41.916 42.059 -0.052 0.000 0.942 256 L HN 0.363 nan 8.230 nan 0.000 0.452 257 L N 0.000 121.214 121.223 -0.015 0.000 2.949 257 L HA 0.000 4.341 4.340 0.002 0.000 0.249 257 L CA 0.000 54.890 54.840 0.084 0.000 0.813 257 L CB 0.000 42.199 42.059 0.233 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502