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 2yv3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVAVVGATG AVGREILKVL EARNFPLSEL RLYASPRSAG VRLAFRGEEI DATA SEQUENCE PVEPLPEGPL PVDLVLASAG GGISRAKALV WAEGGALVVD NSSAWRYEPW DATA SEQUENCE VPLVVPEVNR EKIFQHRGII ANPNCTTAIL AMALWPLHRA FQAKRVIVAT DATA SEQUENCE YQAASGAGAK AMEELLTETH RFLHGEAPKA EAFAHPLPFN VIPHIDAFQE DATA SEQUENCE NGYTREEMKV VWETHKIFGD DTIRISATAV RVPTLRAHAE AVSVEFARPV DATA SEQUENCE TPEAAREVLK EAPGVEVVDE PEAKRYPMPL TASGKWDVEV GRIRKSLAFE DATA SEQUENCE NGLDFFVVGD QLLKGAALNA VQIAEEWL 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 0.000 176.417 176.300 0.195 0.000 1.140 1 M CA 0.000 55.419 55.300 0.199 0.000 0.988 1 M CB 0.000 32.861 32.600 0.435 0.000 1.302 2 R N 2.289 122.871 120.500 0.136 0.000 2.637 2 R HA 0.986 5.326 4.340 -0.001 0.000 0.291 2 R C -0.742 175.610 176.300 0.087 0.000 0.963 2 R CA -0.860 55.303 56.100 0.105 0.000 0.901 2 R CB 2.208 32.543 30.300 0.060 0.000 1.160 2 R HN 0.571 nan 8.270 nan 0.000 0.457 3 V N -1.492 118.453 119.914 0.052 0.000 2.962 3 V HA 1.015 5.135 4.120 -0.001 0.000 0.313 3 V C -0.832 175.225 176.094 -0.062 0.000 1.099 3 V CA -1.023 61.267 62.300 -0.017 0.000 0.971 3 V CB 2.025 33.816 31.823 -0.054 0.000 1.028 3 V HN 0.869 nan 8.190 nan 0.000 0.430 4 A N 2.135 124.891 122.820 -0.107 0.000 2.469 4 A HA 0.944 5.263 4.320 -0.001 0.000 0.299 4 A C -1.025 176.476 177.584 -0.138 0.000 1.098 4 A CA -0.753 51.243 52.037 -0.068 0.000 0.737 4 A CB 2.228 21.170 19.000 -0.096 0.000 1.312 4 A HN 1.582 nan 8.150 nan 0.000 0.414 5 V N 1.524 121.398 119.914 -0.067 0.000 2.407 5 V HA 0.373 4.493 4.120 -0.001 0.000 0.291 5 V C -0.484 175.571 176.094 -0.065 0.000 1.018 5 V CA -0.553 61.680 62.300 -0.111 0.000 0.842 5 V CB 1.323 33.073 31.823 -0.122 0.000 0.996 5 V HN 0.603 nan 8.190 nan 0.000 0.426 6 V N 4.217 124.040 119.914 -0.152 0.000 2.304 6 V HA 0.703 4.822 4.120 -0.001 0.000 0.262 6 V C 1.056 177.136 176.094 -0.022 0.000 1.061 6 V CA 0.635 62.868 62.300 -0.112 0.000 0.872 6 V CB 0.383 32.046 31.823 -0.266 0.000 1.077 6 V HN 1.248 nan 8.190 nan 0.000 0.480 7 G N 4.020 112.827 108.800 0.010 0.000 2.245 7 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.130 7 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.130 7 G C 0.686 175.578 174.900 -0.014 0.000 1.040 7 G CA 0.074 45.180 45.100 0.010 0.000 0.713 7 G HN 1.082 nan 8.290 nan 0.000 0.488 8 A N -0.181 122.629 122.820 -0.017 0.000 2.178 8 A HA 0.237 4.556 4.320 -0.001 0.000 0.218 8 A C 2.383 179.944 177.584 -0.038 0.000 1.157 8 A CA 2.755 54.766 52.037 -0.043 0.000 0.689 8 A CB -0.359 18.607 19.000 -0.056 0.000 0.787 8 A HN 1.670 nan 8.150 nan 0.000 0.465 9 T N -4.066 110.475 114.554 -0.022 0.000 3.001 9 T HA 0.390 4.740 4.350 -0.001 0.000 0.251 9 T C 1.013 175.705 174.700 -0.013 0.000 1.040 9 T CA 0.497 62.587 62.100 -0.017 0.000 0.985 9 T CB -0.094 68.766 68.868 -0.013 0.000 1.011 9 T HN 0.415 nan 8.240 nan 0.000 0.509 10 G N 0.461 109.254 108.800 -0.012 0.000 2.606 10 G HA2 0.480 4.439 3.960 -0.001 0.000 0.252 10 G HA3 0.480 4.439 3.960 -0.001 0.000 0.252 10 G C 1.271 176.164 174.900 -0.012 0.000 1.206 10 G CA -0.253 44.841 45.100 -0.010 0.000 0.861 10 G HN 0.375 nan 8.290 nan 0.000 0.561 11 A N 0.217 123.032 122.820 -0.009 0.000 1.927 11 A HA -0.105 4.214 4.320 -0.001 0.000 0.220 11 A C 2.471 180.048 177.584 -0.012 0.000 1.185 11 A CA 2.217 54.249 52.037 -0.007 0.000 0.639 11 A CB -0.569 18.428 19.000 -0.004 0.000 0.820 11 A HN 0.627 nan 8.150 nan 0.000 0.451 12 V N -0.490 119.414 119.914 -0.017 0.000 2.667 12 V HA -0.081 4.039 4.120 -0.001 0.000 0.252 12 V C 2.700 178.771 176.094 -0.038 0.000 1.065 12 V CA 1.548 63.832 62.300 -0.027 0.000 1.083 12 V CB -1.167 30.640 31.823 -0.027 0.000 0.692 12 V HN 0.624 nan 8.190 nan 0.000 0.468 13 G N -0.172 108.606 108.800 -0.036 0.000 2.408 13 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 13 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 13 G C 1.728 176.598 174.900 -0.050 0.000 1.150 13 G CA 0.231 45.300 45.100 -0.051 0.000 0.776 13 G HN 0.372 nan 8.290 nan 0.000 0.542 14 R N 0.076 120.559 120.500 -0.029 0.000 2.235 14 R HA 0.028 4.368 4.340 -0.001 0.000 0.213 14 R C 2.112 178.410 176.300 -0.004 0.000 1.059 14 R CA 0.701 56.792 56.100 -0.014 0.000 0.997 14 R CB 0.040 30.339 30.300 -0.002 0.000 0.884 14 R HN 0.331 nan 8.270 nan 0.000 0.462 15 E N 0.534 120.726 120.200 -0.013 0.000 2.140 15 E HA -0.002 4.348 4.350 -0.001 0.000 0.191 15 E C 2.081 178.664 176.600 -0.028 0.000 0.973 15 E CA 0.300 56.697 56.400 -0.004 0.000 0.829 15 E CB 0.041 29.735 29.700 -0.009 0.000 0.781 15 E HN 0.261 nan 8.360 nan 0.000 0.466 16 I N 2.477 123.010 120.570 -0.061 0.000 2.053 16 I HA -0.297 3.872 4.170 -0.001 0.000 0.236 16 I C 2.381 178.442 176.117 -0.095 0.000 1.038 16 I CA 1.211 62.449 61.300 -0.104 0.000 1.304 16 I CB -0.595 37.327 38.000 -0.130 0.000 1.023 16 I HN 0.170 nan 8.210 nan 0.000 0.395 17 L N 1.260 122.432 121.223 -0.084 0.000 2.349 17 L HA -0.171 4.168 4.340 -0.001 0.000 0.220 17 L C 2.125 179.065 176.870 0.116 0.000 1.130 17 L CA 2.107 56.925 54.840 -0.038 0.000 0.791 17 L CB -1.819 40.181 42.059 -0.097 0.000 0.918 17 L HN 0.473 nan 8.230 nan 0.000 0.444 18 K N 1.304 121.749 120.400 0.076 0.000 2.361 18 K HA 0.038 4.358 4.320 -0.001 0.000 0.196 18 K C 1.650 178.315 176.600 0.108 0.000 1.039 18 K CA 1.039 57.391 56.287 0.109 0.000 1.001 18 K CB -0.082 32.472 32.500 0.090 0.000 0.795 18 K HN 0.276 nan 8.250 nan 0.000 0.495 19 V N -1.493 118.449 119.914 0.047 0.000 3.647 19 V HA 0.150 4.270 4.120 -0.001 0.000 0.279 19 V C 1.453 177.541 176.094 -0.010 0.000 1.314 19 V CA -0.059 62.239 62.300 -0.002 0.000 1.125 19 V CB -0.031 31.692 31.823 -0.167 0.000 0.907 19 V HN 0.158 nan 8.190 nan 0.000 0.434 20 L N 0.884 122.126 121.223 0.031 0.000 2.084 20 L HA 0.179 4.518 4.340 -0.001 0.000 0.202 20 L C 2.595 179.598 176.870 0.222 0.000 1.074 20 L CA 2.353 57.233 54.840 0.065 0.000 0.757 20 L CB -0.553 41.511 42.059 0.009 0.000 0.918 20 L HN 0.490 nan 8.230 nan 0.000 0.444 21 E N -0.859 119.497 120.200 0.259 0.000 2.204 21 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 21 E C 1.853 178.509 176.600 0.093 0.000 0.989 21 E CA 0.908 57.395 56.400 0.144 0.000 0.824 21 E CB 0.113 29.869 29.700 0.094 0.000 0.756 21 E HN 0.507 nan 8.360 nan 0.000 0.477 22 A N 0.613 123.516 122.820 0.138 0.000 2.030 22 A HA 0.084 4.404 4.320 -0.001 0.000 0.215 22 A C 1.844 179.565 177.584 0.229 0.000 1.164 22 A CA 0.194 52.345 52.037 0.190 0.000 0.697 22 A CB 0.115 19.292 19.000 0.295 0.000 0.827 22 A HN 0.047 nan 8.150 nan 0.000 0.457 23 R N -0.118 120.476 120.500 0.155 0.000 2.466 23 R HA 0.106 4.445 4.340 -0.001 0.000 0.279 23 R C -0.680 175.673 176.300 0.089 0.000 0.976 23 R CA -0.051 56.123 56.100 0.124 0.000 1.081 23 R CB -0.254 30.032 30.300 -0.023 0.000 1.215 23 R HN 0.539 nan 8.270 nan 0.000 0.546 24 N N 1.183 119.940 118.700 0.094 0.000 2.669 24 N HA -0.243 4.497 4.740 -0.001 0.000 0.266 24 N C -0.727 174.804 175.510 0.034 0.000 1.024 24 N CA 0.483 53.565 53.050 0.053 0.000 0.766 24 N CB -1.210 37.282 38.487 0.008 0.000 0.898 24 N HN 0.268 nan 8.380 nan 0.000 0.548 25 F N 1.884 121.808 119.950 -0.043 0.000 2.578 25 F HA 0.143 4.670 4.527 -0.001 0.000 0.376 25 F C -0.924 174.802 175.800 -0.124 0.000 1.085 25 F CA -1.850 56.093 58.000 -0.095 0.000 1.260 25 F CB 0.717 39.698 39.000 -0.033 0.000 1.095 25 F HN 0.186 nan 8.300 nan 0.000 0.573 26 P HA -0.062 nan 4.420 nan 0.000 0.285 26 P C 0.161 177.290 177.300 -0.286 0.000 1.521 26 P CA 0.363 63.032 63.100 -0.718 0.000 0.792 26 P CB -0.796 30.062 31.700 -1.403 0.000 1.613 27 L N -2.985 118.351 121.223 0.190 0.000 2.464 27 L HA 0.369 4.709 4.340 -0.001 0.000 0.224 27 L C 1.065 178.083 176.870 0.246 0.000 1.219 27 L CA -0.109 54.978 54.840 0.412 0.000 0.831 27 L CB -0.035 42.324 42.059 0.500 0.000 1.284 27 L HN -0.159 nan 8.230 nan 0.000 0.522 28 S N -1.518 114.317 115.700 0.225 0.000 2.648 28 S HA 0.180 4.649 4.470 -0.001 0.000 0.270 28 S C -0.216 174.463 174.600 0.131 0.000 1.034 28 S CA -0.196 58.101 58.200 0.161 0.000 1.376 28 S CB 0.086 63.374 63.200 0.147 0.000 1.227 28 S HN 0.832 nan 8.310 nan 0.000 0.676 29 E N 1.629 121.905 120.200 0.126 0.000 2.293 29 E HA 0.553 4.902 4.350 -0.001 0.000 0.270 29 E C -0.875 175.746 176.600 0.035 0.000 0.879 29 E CA -0.722 55.724 56.400 0.077 0.000 0.756 29 E CB 1.553 31.290 29.700 0.062 0.000 1.208 29 E HN 0.385 nan 8.360 nan 0.000 0.428 30 L N 1.777 122.998 121.223 -0.002 0.000 2.581 30 L HA 0.649 4.989 4.340 -0.001 0.000 0.241 30 L C -0.530 176.266 176.870 -0.122 0.000 1.265 30 L CA -0.758 54.017 54.840 -0.108 0.000 0.954 30 L CB 0.699 42.713 42.059 -0.075 0.000 1.269 30 L HN 0.197 nan 8.230 nan 0.000 0.475 31 R N 2.581 123.022 120.500 -0.098 0.000 2.198 31 R HA 0.615 4.954 4.340 -0.001 0.000 0.339 31 R C -0.927 175.293 176.300 -0.133 0.000 1.020 31 R CA -0.504 55.530 56.100 -0.109 0.000 0.864 31 R CB 1.906 32.258 30.300 0.086 0.000 1.105 31 R HN 0.554 nan 8.270 nan 0.000 0.463 32 L N 4.302 125.367 121.223 -0.263 0.000 2.282 32 L HA 0.438 4.777 4.340 -0.001 0.000 0.288 32 L C -0.821 175.864 176.870 -0.308 0.000 1.033 32 L CA -0.675 54.044 54.840 -0.202 0.000 0.807 32 L CB 0.744 42.691 42.059 -0.185 0.000 1.209 32 L HN 0.485 nan 8.230 nan 0.000 0.423 33 Y N 2.040 122.263 120.300 -0.127 0.000 2.485 33 Y HA 0.788 5.337 4.550 -0.001 0.000 0.345 33 Y C 0.158 176.015 175.900 -0.072 0.000 0.998 33 Y CA -0.646 57.394 58.100 -0.100 0.000 1.059 33 Y CB 2.281 40.657 38.460 -0.139 0.000 1.234 33 Y HN 0.587 nan 8.280 nan 0.000 0.461 34 A N 0.790 123.684 122.820 0.124 0.000 2.612 34 A HA 0.638 4.958 4.320 -0.001 0.000 0.293 34 A C -0.796 176.841 177.584 0.089 0.000 1.075 34 A CA -0.742 51.341 52.037 0.075 0.000 0.680 34 A CB 0.795 19.810 19.000 0.024 0.000 1.279 34 A HN 0.775 nan 8.150 nan 0.000 0.411 35 S N 0.901 116.646 115.700 0.075 0.000 2.579 35 S HA 0.359 4.828 4.470 -0.001 0.000 0.275 35 S C -1.804 172.826 174.600 0.050 0.000 1.345 35 S CA -0.305 57.938 58.200 0.072 0.000 1.031 35 S CB 0.443 63.679 63.200 0.060 0.000 0.892 35 S HN 0.385 nan 8.310 nan 0.000 0.529 36 P HA -0.183 nan 4.420 nan 0.000 0.218 36 P C 1.318 178.631 177.300 0.021 0.000 1.147 36 P CA 1.389 64.509 63.100 0.034 0.000 0.827 36 P CB -0.025 31.695 31.700 0.034 0.000 0.778 37 R N -1.071 119.441 120.500 0.020 0.000 2.139 37 R HA -0.042 4.297 4.340 -0.001 0.000 0.243 37 R C 0.372 176.676 176.300 0.007 0.000 1.145 37 R CA 1.128 57.235 56.100 0.012 0.000 0.976 37 R CB -0.426 29.880 30.300 0.010 0.000 0.866 37 R HN 0.138 nan 8.270 nan 0.000 0.449 38 S N -0.921 114.784 115.700 0.009 0.000 2.399 38 S HA 0.449 4.918 4.470 -0.001 0.000 0.215 38 S C -0.341 174.259 174.600 0.001 0.000 1.456 38 S CA -0.553 57.648 58.200 0.002 0.000 1.199 38 S CB 1.943 65.142 63.200 -0.000 0.000 1.063 38 S HN 0.331 nan 8.310 nan 0.000 0.476 39 A N 1.657 124.477 122.820 -0.001 0.000 2.545 39 A HA 0.657 4.977 4.320 -0.001 0.000 0.263 39 A C 0.869 178.444 177.584 -0.015 0.000 1.202 39 A CA -0.140 51.894 52.037 -0.005 0.000 0.959 39 A CB 0.361 19.364 19.000 0.005 0.000 1.124 39 A HN 0.733 nan 8.150 nan 0.000 0.543 40 G N 0.072 108.863 108.800 -0.015 0.000 3.317 40 G HA2 0.523 4.483 3.960 -0.001 0.000 0.308 40 G HA3 0.523 4.483 3.960 -0.001 0.000 0.308 40 G C -1.287 173.603 174.900 -0.017 0.000 1.535 40 G CA -0.086 45.004 45.100 -0.017 0.000 0.788 40 G HN 0.394 nan 8.290 nan 0.000 0.478 41 V N 0.697 120.597 119.914 -0.023 0.000 3.225 41 V HA 0.612 4.731 4.120 -0.001 0.000 0.293 41 V C -0.947 175.131 176.094 -0.026 0.000 1.405 41 V CA -1.151 61.137 62.300 -0.020 0.000 1.038 41 V CB 2.752 34.564 31.823 -0.018 0.000 1.123 41 V HN 0.636 nan 8.190 nan 0.000 0.447 42 R N 1.940 122.428 120.500 -0.018 0.000 2.561 42 R HA 0.760 5.100 4.340 -0.001 0.000 0.297 42 R C -1.621 174.675 176.300 -0.007 0.000 0.969 42 R CA -0.644 55.446 56.100 -0.017 0.000 0.879 42 R CB 1.863 32.158 30.300 -0.009 0.000 1.178 42 R HN 0.386 nan 8.270 nan 0.000 0.445 43 L N 1.328 122.547 121.223 -0.007 0.000 2.376 43 L HA 0.717 5.057 4.340 -0.001 0.000 0.267 43 L C 0.398 177.292 176.870 0.041 0.000 1.035 43 L CA -0.575 54.271 54.840 0.009 0.000 0.800 43 L CB 1.214 43.269 42.059 -0.006 0.000 1.290 43 L HN 0.742 nan 8.230 nan 0.000 0.462 44 A N 0.250 123.109 122.820 0.065 0.000 2.256 44 A HA 0.840 5.160 4.320 -0.001 0.000 0.318 44 A C -1.331 176.383 177.584 0.216 0.000 1.103 44 A CA -0.238 51.859 52.037 0.100 0.000 0.860 44 A CB 0.908 19.948 19.000 0.068 0.000 1.182 44 A HN 0.541 nan 8.150 nan 0.000 0.501 45 F N -0.374 119.572 119.950 -0.007 0.000 2.625 45 F HA 0.313 4.840 4.527 -0.001 0.000 0.311 45 F C 0.312 176.112 175.800 0.001 0.000 0.999 45 F CA -0.459 57.539 58.000 -0.004 0.000 1.056 45 F CB 0.627 39.620 39.000 -0.012 0.000 1.311 45 F HN 0.811 nan 8.300 nan 0.000 0.548 46 R N 3.921 124.061 120.500 -0.600 0.000 3.460 46 R HA -0.204 4.135 4.340 -0.001 0.000 0.254 46 R C 1.165 177.345 176.300 -0.200 0.000 1.028 46 R CA 1.499 57.320 56.100 -0.465 0.000 0.688 46 R CB -1.668 28.225 30.300 -0.679 0.000 1.062 46 R HN 1.916 nan 8.270 nan 0.000 0.463 47 G N -0.836 107.901 108.800 -0.106 0.000 2.812 47 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.219 47 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.219 47 G C 0.051 174.944 174.900 -0.013 0.000 1.275 47 G CA 0.356 45.427 45.100 -0.048 0.000 0.769 47 G HN 0.448 nan 8.290 nan 0.000 0.527 48 E N 2.292 122.491 120.200 -0.002 0.000 2.373 48 E HA 0.492 4.842 4.350 -0.001 0.000 0.263 48 E C 0.540 177.177 176.600 0.062 0.000 1.073 48 E CA -0.042 56.376 56.400 0.030 0.000 0.894 48 E CB 0.689 30.413 29.700 0.040 0.000 1.008 48 E HN 0.617 nan 8.360 nan 0.000 0.420 49 E N 2.464 122.692 120.200 0.047 0.000 2.283 49 E HA 0.345 4.694 4.350 -0.001 0.000 0.267 49 E C -0.363 176.264 176.600 0.044 0.000 1.045 49 E CA -0.485 55.943 56.400 0.047 0.000 0.884 49 E CB 1.102 30.817 29.700 0.024 0.000 1.106 49 E HN 0.230 nan 8.360 nan 0.000 0.408 50 I N 1.317 121.903 120.570 0.027 0.000 2.647 50 I HA 0.312 4.481 4.170 -0.001 0.000 0.295 50 I C -2.448 173.647 176.117 -0.038 0.000 1.078 50 I CA -2.583 58.714 61.300 -0.005 0.000 1.048 50 I CB 1.678 39.664 38.000 -0.023 0.000 1.239 50 I HN 0.372 nan 8.210 nan 0.000 0.421 51 P HA 0.259 nan 4.420 nan 0.000 0.277 51 P C -0.619 176.615 177.300 -0.111 0.000 1.240 51 P CA -0.309 62.750 63.100 -0.068 0.000 0.798 51 P CB 1.757 33.419 31.700 -0.064 0.000 0.979 52 V N 3.104 122.956 119.914 -0.103 0.000 2.427 52 V HA 0.209 4.328 4.120 -0.001 0.000 0.286 52 V C 0.424 176.429 176.094 -0.149 0.000 1.034 52 V CA -0.312 61.909 62.300 -0.132 0.000 0.893 52 V CB 1.122 32.895 31.823 -0.082 0.000 0.982 52 V HN 0.510 nan 8.190 nan 0.000 0.452 53 E N 6.492 126.542 120.200 -0.249 0.000 2.222 53 E HA 0.455 4.805 4.350 -0.001 0.000 0.272 53 E C -2.563 174.011 176.600 -0.044 0.000 0.982 53 E CA -2.749 53.528 56.400 -0.206 0.000 0.842 53 E CB 1.184 30.639 29.700 -0.408 0.000 1.144 53 E HN 0.362 nan 8.360 nan 0.000 0.397 54 P HA 0.149 nan 4.420 nan 0.000 0.281 54 P C 0.074 177.482 177.300 0.180 0.000 1.252 54 P CA -0.377 62.775 63.100 0.087 0.000 0.778 54 P CB 0.800 32.533 31.700 0.056 0.000 0.895 55 L N 5.875 127.218 121.223 0.201 0.000 2.745 55 L HA 0.022 4.362 4.340 -0.001 0.000 0.273 55 L C -1.274 175.713 176.870 0.194 0.000 1.156 55 L CA -0.919 54.063 54.840 0.237 0.000 0.982 55 L CB -0.184 42.007 42.059 0.221 0.000 1.295 55 L HN 0.254 nan 8.230 nan 0.000 0.483 56 P HA 0.027 nan 4.420 nan 0.000 0.271 56 P C -0.502 176.879 177.300 0.135 0.000 1.220 56 P CA -0.290 62.906 63.100 0.159 0.000 0.768 56 P CB 0.773 32.579 31.700 0.177 0.000 0.848 57 E N 2.140 122.396 120.200 0.093 0.000 2.545 57 E HA 0.218 4.568 4.350 -0.001 0.000 0.271 57 E C 0.919 177.554 176.600 0.058 0.000 1.508 57 E CA 0.094 56.531 56.400 0.063 0.000 1.774 57 E CB -0.454 29.270 29.700 0.041 0.000 1.460 57 E HN 0.703 nan 8.360 nan 0.000 0.449 58 G N 1.910 110.759 108.800 0.082 0.000 5.414 58 G HA2 0.168 4.127 3.960 -0.001 0.000 0.202 58 G HA3 0.168 4.127 3.960 -0.001 0.000 0.202 58 G C -2.420 172.535 174.900 0.092 0.000 0.727 58 G CA -0.851 44.292 45.100 0.071 0.000 0.670 58 G HN 0.051 nan 8.290 nan 0.000 0.442 59 P HA 0.143 nan 4.420 nan 0.000 0.255 59 P C -0.221 177.154 177.300 0.126 0.000 1.114 59 P CA 0.939 64.178 63.100 0.231 0.000 0.765 59 P CB 0.445 32.278 31.700 0.222 0.000 0.694 60 L N 3.466 124.729 121.223 0.068 0.000 3.219 60 L HA 0.349 4.689 4.340 -0.001 0.000 0.216 60 L C -2.862 174.002 176.870 -0.011 0.000 0.992 60 L CA -0.697 54.157 54.840 0.024 0.000 1.082 60 L CB 0.873 42.956 42.059 0.041 0.000 1.454 60 L HN 0.301 nan 8.230 nan 0.000 0.408 61 P HA 0.703 nan 4.420 nan 0.000 0.275 61 P C -1.824 175.478 177.300 0.003 0.000 1.502 61 P CA -0.471 62.637 63.100 0.014 0.000 1.147 61 P CB 1.965 33.686 31.700 0.035 0.000 1.161 62 V N 2.488 122.390 119.914 -0.020 0.000 3.279 62 V HA 0.261 4.380 4.120 -0.001 0.000 0.296 62 V C -0.388 175.692 176.094 -0.023 0.000 1.470 62 V CA -0.316 61.971 62.300 -0.022 0.000 1.065 62 V CB 2.613 34.403 31.823 -0.056 0.000 1.124 62 V HN 0.282 nan 8.190 nan 0.000 0.461 63 D N 0.784 121.176 120.400 -0.013 0.000 2.566 63 D HA 0.242 4.882 4.640 -0.001 0.000 0.253 63 D C -0.002 176.283 176.300 -0.026 0.000 0.992 63 D CA 0.730 54.719 54.000 -0.018 0.000 0.940 63 D CB 0.280 41.071 40.800 -0.015 0.000 1.095 63 D HN 0.288 nan 8.370 nan 0.000 0.480 64 L N 0.539 121.757 121.223 -0.008 0.000 2.331 64 L HA 0.652 4.992 4.340 -0.001 0.000 0.275 64 L C -1.276 175.542 176.870 -0.086 0.000 1.022 64 L CA -0.952 53.877 54.840 -0.019 0.000 0.812 64 L CB 2.072 44.173 42.059 0.071 0.000 1.257 64 L HN -0.147 nan 8.230 nan 0.000 0.435 65 V N 6.457 126.296 119.914 -0.124 0.000 2.532 65 V HA 0.442 4.562 4.120 -0.001 0.000 0.294 65 V C -1.122 174.860 176.094 -0.186 0.000 1.036 65 V CA -0.370 61.805 62.300 -0.209 0.000 0.876 65 V CB 1.636 33.273 31.823 -0.311 0.000 1.012 65 V HN 0.727 nan 8.190 nan 0.000 0.432 66 L N 7.240 128.347 121.223 -0.194 0.000 2.302 66 L HA 0.696 5.036 4.340 -0.001 0.000 0.285 66 L C 0.783 177.556 176.870 -0.161 0.000 1.090 66 L CA 0.116 54.858 54.840 -0.163 0.000 0.866 66 L CB 1.138 43.087 42.059 -0.183 0.000 1.244 66 L HN 0.763 nan 8.230 nan 0.000 0.435 67 A N 2.137 124.886 122.820 -0.120 0.000 2.331 67 A HA 0.583 4.902 4.320 -0.001 0.000 0.283 67 A C 0.517 178.095 177.584 -0.009 0.000 1.142 67 A CA -0.217 51.778 52.037 -0.071 0.000 0.812 67 A CB 1.009 20.049 19.000 0.067 0.000 1.074 67 A HN 0.505 nan 8.150 nan 0.000 0.497 68 S N 0.985 116.686 115.700 0.001 0.000 2.607 68 S HA 0.427 4.897 4.470 -0.001 0.000 0.196 68 S C -0.014 174.602 174.600 0.026 0.000 0.911 68 S CA 0.433 58.639 58.200 0.009 0.000 1.133 68 S CB -0.375 62.811 63.200 -0.023 0.000 1.612 68 S HN 1.656 nan 8.310 nan 0.000 0.437 69 A N 0.871 123.730 122.820 0.065 0.000 2.637 69 A HA 0.781 5.100 4.320 -0.001 0.000 0.293 69 A C 1.039 178.664 177.584 0.067 0.000 1.216 69 A CA 0.154 52.233 52.037 0.070 0.000 0.956 69 A CB -0.437 18.625 19.000 0.103 0.000 1.174 69 A HN 1.636 nan 8.150 nan 0.000 0.525 70 G N -1.544 107.287 108.800 0.052 0.000 2.409 70 G HA2 0.291 4.250 3.960 -0.001 0.000 0.421 70 G HA3 0.291 4.250 3.960 -0.001 0.000 0.421 70 G C 0.640 175.555 174.900 0.025 0.000 1.259 70 G CA -0.225 44.894 45.100 0.032 0.000 1.011 70 G HN 1.059 nan 8.290 nan 0.000 0.497 71 G N -0.959 107.835 108.800 -0.009 0.000 2.720 71 G HA2 0.461 4.420 3.960 -0.001 0.000 0.204 71 G HA3 0.461 4.420 3.960 -0.001 0.000 0.204 71 G C 1.691 176.543 174.900 -0.079 0.000 1.113 71 G CA 1.567 46.633 45.100 -0.056 0.000 0.805 71 G HN 1.815 nan 8.290 nan 0.000 0.536 72 G N 1.127 109.897 108.800 -0.050 0.000 2.422 72 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.218 72 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.218 72 G C 1.646 176.522 174.900 -0.039 0.000 1.140 72 G CA 0.602 45.668 45.100 -0.056 0.000 0.775 72 G HN 0.406 nan 8.290 nan 0.000 0.545 73 I N 0.485 121.057 120.570 0.003 0.000 2.500 73 I HA -0.059 4.111 4.170 -0.001 0.000 0.252 73 I C 2.837 178.961 176.117 0.012 0.000 1.142 73 I CA 0.967 62.282 61.300 0.025 0.000 1.451 73 I CB -0.062 37.999 38.000 0.102 0.000 1.093 73 I HN 0.250 nan 8.210 nan 0.000 0.430 74 S N 0.827 116.582 115.700 0.092 0.000 2.428 74 S HA -0.154 4.315 4.470 -0.001 0.000 0.230 74 S C 2.134 176.933 174.600 0.332 0.000 1.014 74 S CA 1.034 59.370 58.200 0.227 0.000 0.957 74 S CB -0.113 63.298 63.200 0.351 0.000 0.784 74 S HN 0.254 nan 8.310 nan 0.000 0.499 75 R N 1.328 121.840 120.500 0.020 0.000 2.092 75 R HA 0.184 4.524 4.340 -0.001 0.000 0.231 75 R C 1.912 178.278 176.300 0.111 0.000 1.119 75 R CA 1.669 57.672 56.100 -0.160 0.000 0.970 75 R CB -0.766 29.324 30.300 -0.350 0.000 0.864 75 R HN 0.372 nan 8.270 nan 0.000 0.440 76 A N -0.475 122.334 122.820 -0.018 0.000 2.218 76 A HA 0.122 4.442 4.320 -0.001 0.000 0.209 76 A C 1.107 178.556 177.584 -0.225 0.000 1.168 76 A CA 0.607 52.597 52.037 -0.078 0.000 0.804 76 A CB 0.138 19.083 19.000 -0.091 0.000 0.834 76 A HN 0.249 nan 8.150 nan 0.000 0.482 77 K N -1.587 118.535 120.400 -0.463 0.000 2.521 77 K HA 0.314 4.634 4.320 -0.001 0.000 0.213 77 K C 1.743 177.691 176.600 -1.087 0.000 1.223 77 K CA 0.695 56.375 56.287 -1.012 0.000 1.013 77 K CB 0.263 31.669 32.500 -1.824 0.000 1.017 77 K HN 0.251 nan 8.250 nan 0.000 0.591 78 A N 2.004 124.497 122.820 -0.546 0.000 1.873 78 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 78 A C 2.064 179.467 177.584 -0.301 0.000 1.193 78 A CA 1.464 53.318 52.037 -0.306 0.000 0.629 78 A CB -0.507 18.170 19.000 -0.539 0.000 0.826 78 A HN 0.133 nan 8.150 nan 0.000 0.447 79 L N -0.242 120.794 121.223 -0.312 0.000 2.079 79 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 79 L C 2.563 179.358 176.870 -0.124 0.000 1.081 79 L CA 1.743 56.468 54.840 -0.191 0.000 0.752 79 L CB -0.570 41.435 42.059 -0.090 0.000 0.896 79 L HN 0.266 nan 8.230 nan 0.000 0.433 80 V N -2.334 117.476 119.914 -0.174 0.000 2.255 80 V HA -0.242 3.878 4.120 -0.001 0.000 0.243 80 V C 2.206 178.301 176.094 0.002 0.000 1.038 80 V CA 1.349 63.576 62.300 -0.123 0.000 1.008 80 V CB -1.063 30.639 31.823 -0.202 0.000 0.645 80 V HN 0.428 nan 8.190 nan 0.000 0.449 81 W N 0.585 121.841 121.300 -0.073 0.000 2.359 81 W HA -0.136 4.524 4.660 -0.001 0.000 0.275 81 W C 2.604 179.070 176.519 -0.088 0.000 1.217 81 W CA 1.507 58.796 57.345 -0.093 0.000 1.196 81 W CB -1.283 28.107 29.460 -0.116 0.000 1.129 81 W HN 0.368 nan 8.180 nan 0.000 0.566 82 A N 0.224 123.122 122.820 0.131 0.000 1.843 82 A HA -0.188 4.131 4.320 -0.001 0.000 0.213 82 A C 1.995 179.595 177.584 0.026 0.000 1.202 82 A CA 1.552 53.617 52.037 0.046 0.000 0.607 82 A CB -1.079 17.911 19.000 -0.017 0.000 0.847 82 A HN 0.276 nan 8.150 nan 0.000 0.445 83 E N 0.044 120.247 120.200 0.005 0.000 2.219 83 E HA -0.188 4.161 4.350 -0.001 0.000 0.198 83 E C 1.870 178.477 176.600 0.010 0.000 0.998 83 E CA 1.225 57.623 56.400 -0.004 0.000 0.818 83 E CB -0.451 29.238 29.700 -0.018 0.000 0.741 83 E HN 0.517 nan 8.360 nan 0.000 0.477 84 G N -0.054 108.764 108.800 0.031 0.000 2.448 84 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.219 84 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.219 84 G C 1.197 176.108 174.900 0.019 0.000 1.127 84 G CA 0.904 46.023 45.100 0.032 0.000 0.766 84 G HN 0.581 nan 8.290 nan 0.000 0.552 85 G N -1.999 106.813 108.800 0.019 0.000 2.227 85 G HA2 0.272 4.231 3.960 -0.001 0.000 0.168 85 G HA3 0.272 4.231 3.960 -0.001 0.000 0.168 85 G C 0.329 175.233 174.900 0.007 0.000 1.006 85 G CA 0.262 45.368 45.100 0.010 0.000 0.684 85 G HN 1.179 nan 8.290 nan 0.000 0.489 86 A N -0.002 122.824 122.820 0.010 0.000 2.286 86 A HA 0.816 5.135 4.320 -0.001 0.000 0.286 86 A C -0.026 177.553 177.584 -0.008 0.000 1.097 86 A CA -0.235 51.797 52.037 -0.010 0.000 0.821 86 A CB 1.074 20.055 19.000 -0.032 0.000 1.076 86 A HN 1.409 nan 8.150 nan 0.000 0.490 87 L N 2.609 123.811 121.223 -0.036 0.000 2.257 87 L HA 0.532 4.872 4.340 -0.001 0.000 0.290 87 L C -0.677 176.136 176.870 -0.095 0.000 1.044 87 L CA -0.010 54.787 54.840 -0.071 0.000 0.810 87 L CB 1.037 43.034 42.059 -0.103 0.000 1.193 87 L HN 0.344 nan 8.230 nan 0.000 0.425 88 V N 6.301 126.159 119.914 -0.094 0.000 2.406 88 V HA 0.344 4.463 4.120 -0.001 0.000 0.272 88 V C -0.077 175.944 176.094 -0.122 0.000 1.043 88 V CA -0.554 61.698 62.300 -0.080 0.000 0.915 88 V CB 1.407 33.225 31.823 -0.008 0.000 0.988 88 V HN 0.522 nan 8.190 nan 0.000 0.466 89 V N 4.373 124.224 119.914 -0.106 0.000 2.293 89 V HA 0.328 4.447 4.120 -0.001 0.000 0.275 89 V C -0.425 175.633 176.094 -0.060 0.000 1.021 89 V CA -0.397 61.841 62.300 -0.104 0.000 0.815 89 V CB 1.390 33.149 31.823 -0.107 0.000 1.025 89 V HN 0.933 nan 8.190 nan 0.000 0.448 90 D N 3.169 123.551 120.400 -0.028 0.000 2.349 90 D HA 0.228 4.868 4.640 -0.001 0.000 0.232 90 D C 0.744 177.053 176.300 0.015 0.000 1.071 90 D CA -0.311 53.708 54.000 0.032 0.000 0.832 90 D CB 1.110 41.995 40.800 0.141 0.000 1.086 90 D HN 0.455 nan 8.370 nan 0.000 0.504 91 N N 2.041 120.743 118.700 0.003 0.000 2.471 91 N HA 0.001 4.740 4.740 -0.001 0.000 0.205 91 N C -0.909 174.602 175.510 0.001 0.000 1.251 91 N CA -0.081 52.964 53.050 -0.009 0.000 0.843 91 N CB 0.114 38.589 38.487 -0.020 0.000 1.044 91 N HN 0.303 nan 8.380 nan 0.000 0.461 92 S N -1.712 113.994 115.700 0.011 0.000 2.599 92 S HA 0.355 4.825 4.470 -0.001 0.000 0.294 92 S C -0.145 174.416 174.600 -0.065 0.000 1.094 92 S CA -0.861 57.334 58.200 -0.008 0.000 0.931 92 S CB 1.171 64.378 63.200 0.012 0.000 1.093 92 S HN 0.199 nan 8.310 nan 0.000 0.488 93 S N 0.618 116.270 115.700 -0.080 0.000 3.517 93 S HA 0.585 5.055 4.470 -0.001 0.000 0.284 93 S C 0.640 175.095 174.600 -0.242 0.000 1.260 93 S CA -0.196 57.908 58.200 -0.160 0.000 0.975 93 S CB -0.471 62.727 63.200 -0.002 0.000 1.540 93 S HN 1.410 nan 8.310 nan 0.000 0.506 94 A N 2.464 125.065 122.820 -0.366 0.000 1.996 94 A HA 0.393 4.712 4.320 -0.001 0.000 0.185 94 A C 0.789 177.896 177.584 -0.796 0.000 1.803 94 A CA -0.420 51.285 52.037 -0.553 0.000 1.335 94 A CB -0.298 18.358 19.000 -0.573 0.000 1.486 94 A HN 0.737 nan 8.150 nan 0.000 0.408 95 W N 0.113 121.229 121.300 -0.307 0.000 2.773 95 W HA 0.307 4.967 4.660 -0.001 0.000 0.297 95 W C 1.812 178.066 176.519 -0.442 0.000 1.050 95 W CA -0.029 57.111 57.345 -0.342 0.000 1.467 95 W CB 0.352 29.640 29.460 -0.288 0.000 0.977 95 W HN 0.096 nan 8.180 nan 0.000 0.573 96 R N 0.393 120.684 120.500 -0.349 0.000 2.174 96 R HA -0.222 4.117 4.340 -0.001 0.000 0.253 96 R C 0.710 176.830 176.300 -0.299 0.000 1.165 96 R CA 1.878 57.736 56.100 -0.404 0.000 0.984 96 R CB -0.673 29.281 30.300 -0.577 0.000 0.873 96 R HN 0.265 nan 8.270 nan 0.000 0.456 97 Y N 0.830 121.067 120.300 -0.105 0.000 2.571 97 Y HA 0.227 4.776 4.550 -0.001 0.000 0.275 97 Y C -0.095 175.719 175.900 -0.143 0.000 1.179 97 Y CA -0.714 57.302 58.100 -0.140 0.000 1.242 97 Y CB -0.228 38.099 38.460 -0.221 0.000 1.126 97 Y HN -0.158 nan 8.280 nan 0.000 0.524 98 E N 1.122 121.260 120.200 -0.104 0.000 2.259 98 E HA 0.166 4.516 4.350 -0.001 0.000 0.281 98 E C -1.934 174.587 176.600 -0.132 0.000 1.027 98 E CA -2.360 53.948 56.400 -0.153 0.000 0.838 98 E CB 1.140 30.553 29.700 -0.479 0.000 1.066 98 E HN 0.097 nan 8.360 nan 0.000 0.401 99 P HA -0.188 nan 4.420 nan 0.000 0.218 99 P C 0.998 178.388 177.300 0.150 0.000 1.154 99 P CA 1.588 64.758 63.100 0.117 0.000 0.872 99 P CB -0.039 31.771 31.700 0.184 0.000 0.790 100 W N -1.383 119.948 121.300 0.050 0.000 3.256 100 W HA 0.333 4.992 4.660 -0.001 0.000 0.269 100 W C -0.741 175.802 176.519 0.040 0.000 1.310 100 W CA -0.078 57.289 57.345 0.038 0.000 1.673 100 W CB -0.558 28.918 29.460 0.026 0.000 1.115 100 W HN -0.383 nan 8.180 nan 0.000 0.686 101 V N 5.398 124.992 119.914 -0.533 0.000 2.370 101 V HA 0.306 4.426 4.120 -0.001 0.000 0.279 101 V C -1.722 174.255 176.094 -0.196 0.000 1.029 101 V CA -2.125 59.882 62.300 -0.488 0.000 0.870 101 V CB 1.102 32.542 31.823 -0.639 0.000 0.984 101 V HN -0.159 nan 8.190 nan 0.000 0.451 102 P HA 0.234 nan 4.420 nan 0.000 0.287 102 P C -0.809 176.445 177.300 -0.077 0.000 1.281 102 P CA -0.441 62.623 63.100 -0.061 0.000 0.781 102 P CB 1.633 33.316 31.700 -0.028 0.000 0.903 103 L N 5.747 126.941 121.223 -0.049 0.000 2.261 103 L HA 0.303 4.643 4.340 -0.001 0.000 0.289 103 L C -0.591 176.254 176.870 -0.042 0.000 1.059 103 L CA -0.294 54.522 54.840 -0.040 0.000 0.816 103 L CB 0.831 42.891 42.059 0.002 0.000 1.191 103 L HN 0.109 nan 8.230 nan 0.000 0.431 104 V N 5.459 125.336 119.914 -0.062 0.000 2.628 104 V HA 0.578 4.697 4.120 -0.001 0.000 0.306 104 V C -0.654 175.400 176.094 -0.068 0.000 1.045 104 V CA -0.681 61.573 62.300 -0.075 0.000 0.905 104 V CB 2.239 34.001 31.823 -0.101 0.000 0.997 104 V HN 0.384 nan 8.190 nan 0.000 0.436 105 V N 6.552 126.417 119.914 -0.082 0.000 2.398 105 V HA 0.265 4.384 4.120 -0.001 0.000 0.282 105 V C -1.751 174.287 176.094 -0.093 0.000 1.014 105 V CA -1.289 60.969 62.300 -0.071 0.000 0.838 105 V CB 1.687 33.472 31.823 -0.063 0.000 1.018 105 V HN 0.671 nan 8.190 nan 0.000 0.432 106 P HA -0.250 nan 4.420 nan 0.000 0.221 106 P C 1.234 178.507 177.300 -0.046 0.000 1.160 106 P CA 1.607 64.679 63.100 -0.047 0.000 0.933 106 P CB 0.334 32.021 31.700 -0.021 0.000 0.793 107 E N -1.465 118.712 120.200 -0.037 0.000 2.396 107 E HA -0.088 4.261 4.350 -0.001 0.000 0.200 107 E C 1.636 178.169 176.600 -0.111 0.000 1.023 107 E CA 0.746 57.136 56.400 -0.016 0.000 0.857 107 E CB -0.685 29.032 29.700 0.030 0.000 0.775 107 E HN 0.214 nan 8.360 nan 0.000 0.525 108 V N 0.171 119.912 119.914 -0.288 0.000 2.840 108 V HA 0.037 4.157 4.120 -0.001 0.000 0.234 108 V C 0.122 175.945 176.094 -0.451 0.000 1.159 108 V CA 0.783 62.658 62.300 -0.708 0.000 1.194 108 V CB -0.066 31.123 31.823 -1.057 0.000 0.971 108 V HN 0.288 nan 8.190 nan 0.000 0.494 109 N N 0.215 118.746 118.700 -0.281 0.000 2.644 109 N HA 0.201 4.941 4.740 -0.001 0.000 0.313 109 N C 0.774 176.239 175.510 -0.076 0.000 1.863 109 N CA -0.301 52.659 53.050 -0.150 0.000 0.918 109 N CB -0.013 38.390 38.487 -0.140 0.000 1.320 109 N HN 0.219 nan 8.380 nan 0.000 0.490 110 R N 1.792 122.268 120.500 -0.040 0.000 2.096 110 R HA -0.254 4.086 4.340 -0.001 0.000 0.240 110 R C 1.503 177.808 176.300 0.009 0.000 1.139 110 R CA 2.184 58.277 56.100 -0.011 0.000 0.952 110 R CB -0.034 30.304 30.300 0.063 0.000 0.854 110 R HN 0.602 nan 8.270 nan 0.000 0.436 111 E N 0.536 120.804 120.200 0.112 0.000 2.171 111 E HA -0.251 4.099 4.350 -0.001 0.000 0.197 111 E C 1.397 178.067 176.600 0.117 0.000 0.997 111 E CA 1.127 57.658 56.400 0.219 0.000 0.810 111 E CB -0.264 29.536 29.700 0.167 0.000 0.738 111 E HN 0.241 nan 8.360 nan 0.000 0.467 112 K N 0.895 121.307 120.400 0.019 0.000 2.218 112 K HA -0.087 4.233 4.320 -0.001 0.000 0.205 112 K C 2.205 178.773 176.600 -0.054 0.000 1.046 112 K CA 0.877 57.163 56.287 -0.002 0.000 0.933 112 K CB -0.427 32.058 32.500 -0.025 0.000 0.728 112 K HN 0.378 nan 8.250 nan 0.000 0.454 113 I N 0.278 120.721 120.570 -0.212 0.000 2.069 113 I HA -0.281 3.888 4.170 -0.001 0.000 0.237 113 I C 1.174 177.165 176.117 -0.211 0.000 1.053 113 I CA 1.345 62.419 61.300 -0.377 0.000 1.311 113 I CB -0.545 36.942 38.000 -0.854 0.000 1.030 113 I HN -0.027 nan 8.210 nan 0.000 0.398 114 F N 1.333 121.361 119.950 0.130 0.000 2.707 114 F HA 0.006 4.532 4.527 -0.001 0.000 0.301 114 F C 1.344 177.153 175.800 0.014 0.000 1.314 114 F CA 0.487 58.533 58.000 0.077 0.000 1.443 114 F CB -0.967 38.057 39.000 0.041 0.000 1.124 114 F HN 0.276 nan 8.300 nan 0.000 0.521 115 Q N 0.238 120.094 119.800 0.093 0.000 2.052 115 Q HA 0.087 4.427 4.340 -0.001 0.000 0.250 115 Q C -0.593 175.437 176.000 0.050 0.000 0.851 115 Q CA -0.337 55.497 55.803 0.053 0.000 1.029 115 Q CB 0.183 28.968 28.738 0.079 0.000 1.274 115 Q HN 0.628 nan 8.270 nan 0.000 0.411 116 H N -1.744 117.345 119.070 0.031 0.000 2.595 116 H HA 0.617 5.172 4.556 -0.001 0.000 0.346 116 H C -0.734 174.639 175.328 0.075 0.000 1.181 116 H CA -0.948 55.121 56.048 0.035 0.000 1.242 116 H CB 1.051 30.793 29.762 -0.033 0.000 1.652 116 H HN 0.044 nan 8.280 nan 0.000 0.548 117 R N 1.709 122.369 120.500 0.266 0.000 2.748 117 R HA 0.333 4.673 4.340 -0.001 0.000 0.283 117 R C 0.235 176.703 176.300 0.279 0.000 1.507 117 R CA 0.188 56.410 56.100 0.203 0.000 1.666 117 R CB 0.736 31.158 30.300 0.204 0.000 1.237 117 R HN 1.136 nan 8.270 nan 0.000 0.633 118 G N 0.945 109.973 108.800 0.381 0.000 2.454 118 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.225 118 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.225 118 G C 0.119 175.035 174.900 0.027 0.000 1.138 118 G CA -0.241 44.965 45.100 0.176 0.000 0.667 118 G HN 0.313 nan 8.290 nan 0.000 0.512 119 I N 1.594 122.165 120.570 0.001 0.000 2.465 119 I HA 0.607 4.777 4.170 -0.001 0.000 0.291 119 I C -0.043 175.959 176.117 -0.191 0.000 1.014 119 I CA -1.333 59.859 61.300 -0.180 0.000 1.093 119 I CB 1.458 39.230 38.000 -0.379 0.000 1.267 119 I HN 0.149 nan 8.210 nan 0.000 0.431 120 I N 4.629 125.065 120.570 -0.223 0.000 2.410 120 I HA 0.505 4.674 4.170 -0.001 0.000 0.286 120 I C 0.474 176.502 176.117 -0.148 0.000 1.009 120 I CA -0.626 60.555 61.300 -0.199 0.000 1.111 120 I CB 1.960 39.807 38.000 -0.254 0.000 1.262 120 I HN 0.670 nan 8.210 nan 0.000 0.443 121 A N 4.863 127.608 122.820 -0.125 0.000 2.371 121 A HA 0.390 4.709 4.320 -0.001 0.000 0.257 121 A C -0.190 177.349 177.584 -0.075 0.000 1.089 121 A CA -0.251 51.735 52.037 -0.086 0.000 0.794 121 A CB 0.317 19.258 19.000 -0.097 0.000 1.029 121 A HN 0.768 nan 8.150 nan 0.000 0.488 122 N N 2.297 120.963 118.700 -0.056 0.000 2.479 122 N HA 0.431 5.171 4.740 -0.001 0.000 0.261 122 N C -2.506 172.985 175.510 -0.031 0.000 0.979 122 N CA -1.848 51.174 53.050 -0.047 0.000 0.930 122 N CB 1.770 40.229 38.487 -0.047 0.000 1.172 122 N HN 0.382 nan 8.380 nan 0.000 0.499 123 P HA -0.099 nan 4.420 nan 0.000 0.272 123 P C -0.658 176.656 177.300 0.023 0.000 1.239 123 P CA 0.020 63.128 63.100 0.012 0.000 0.807 123 P CB 0.634 32.351 31.700 0.027 0.000 0.951 124 N N -0.225 118.505 118.700 0.050 0.000 2.468 124 N HA -0.015 4.724 4.740 -0.001 0.000 0.265 124 N C 1.609 177.153 175.510 0.058 0.000 1.199 124 N CA -0.533 52.551 53.050 0.058 0.000 0.928 124 N CB 0.358 38.889 38.487 0.074 0.000 1.059 124 N HN 0.480 nan 8.380 nan 0.000 0.467 125 C N 2.104 121.439 119.300 0.058 0.000 2.398 125 C HA -0.130 4.330 4.460 -0.001 0.000 0.279 125 C C 1.960 177.023 174.990 0.121 0.000 1.250 125 C CA 0.935 59.989 59.018 0.061 0.000 1.786 125 C CB -1.562 26.196 27.740 0.029 0.000 2.018 125 C HN 0.732 nan 8.230 nan 0.000 0.494 126 T N 0.437 115.080 114.554 0.149 0.000 3.194 126 T HA 0.062 4.412 4.350 -0.001 0.000 0.251 126 T C 1.458 176.203 174.700 0.075 0.000 1.132 126 T CA 1.520 63.706 62.100 0.143 0.000 1.028 126 T CB -0.213 68.699 68.868 0.073 0.000 0.976 126 T HN 0.806 nan 8.240 nan 0.000 0.535 127 T N 0.527 115.122 114.554 0.068 0.000 3.085 127 T HA 0.316 4.666 4.350 -0.001 0.000 0.241 127 T C 2.464 177.212 174.700 0.079 0.000 0.988 127 T CA 0.386 62.517 62.100 0.051 0.000 1.117 127 T CB -0.301 68.589 68.868 0.036 0.000 0.978 127 T HN 0.274 nan 8.240 nan 0.000 0.454 128 A N 2.506 125.369 122.820 0.072 0.000 1.859 128 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 128 A C 2.285 179.925 177.584 0.093 0.000 1.198 128 A CA 2.202 54.282 52.037 0.071 0.000 0.629 128 A CB -0.993 18.033 19.000 0.043 0.000 0.830 128 A HN 0.654 nan 8.150 nan 0.000 0.446 129 I N -2.026 118.599 120.570 0.093 0.000 2.493 129 I HA -0.118 4.052 4.170 -0.001 0.000 0.254 129 I C 1.909 178.104 176.117 0.130 0.000 1.160 129 I CA 1.753 63.116 61.300 0.105 0.000 1.445 129 I CB -0.186 37.874 38.000 0.100 0.000 1.086 129 I HN 0.224 nan 8.210 nan 0.000 0.433 130 L N 1.152 122.454 121.223 0.133 0.000 2.341 130 L HA 0.333 4.672 4.340 -0.001 0.000 0.214 130 L C 2.363 179.366 176.870 0.222 0.000 1.115 130 L CA 1.597 56.534 54.840 0.160 0.000 0.820 130 L CB -0.859 41.266 42.059 0.110 0.000 0.944 130 L HN 0.267 nan 8.230 nan 0.000 0.452 131 A N -0.973 121.981 122.820 0.223 0.000 2.016 131 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 131 A C 2.148 179.935 177.584 0.339 0.000 1.162 131 A CA 1.388 53.634 52.037 0.347 0.000 0.662 131 A CB -0.498 18.680 19.000 0.297 0.000 0.812 131 A HN 0.428 nan 8.150 nan 0.000 0.450 132 M N -0.341 119.396 119.600 0.228 0.000 2.358 132 M HA 0.029 4.509 4.480 -0.001 0.000 0.264 132 M C 1.880 178.300 176.300 0.199 0.000 1.064 132 M CA 1.193 56.610 55.300 0.194 0.000 1.093 132 M CB -0.450 32.234 32.600 0.140 0.000 1.401 132 M HN 0.446 nan 8.290 nan 0.000 0.440 133 A N -1.639 121.310 122.820 0.215 0.000 1.938 133 A HA 0.141 4.460 4.320 -0.001 0.000 0.207 133 A C 1.740 179.448 177.584 0.207 0.000 1.292 133 A CA 0.256 52.377 52.037 0.140 0.000 0.700 133 A CB -0.687 18.380 19.000 0.111 0.000 0.947 133 A HN 0.344 nan 8.150 nan 0.000 0.476 134 L N -0.493 120.953 121.223 0.372 0.000 2.201 134 L HA -0.066 4.274 4.340 -0.001 0.000 0.212 134 L C 1.966 179.204 176.870 0.613 0.000 1.105 134 L CA 1.151 56.297 54.840 0.510 0.000 0.775 134 L CB -0.807 41.560 42.059 0.514 0.000 0.913 134 L HN 0.702 nan 8.230 nan 0.000 0.440 135 W N 2.313 123.807 121.300 0.323 0.000 2.348 135 W HA -0.186 4.474 4.660 -0.001 0.000 0.324 135 W C -0.453 176.110 176.519 0.072 0.000 1.209 135 W CA 1.573 58.965 57.345 0.079 0.000 1.275 135 W CB -1.356 28.063 29.460 -0.068 0.000 1.175 135 W HN 0.127 nan 8.180 nan 0.000 0.461 136 P HA -0.242 nan 4.420 nan 0.000 0.216 136 P C 1.805 178.943 177.300 -0.269 0.000 1.154 136 P CA 1.691 64.636 63.100 -0.259 0.000 0.865 136 P CB -0.420 31.235 31.700 -0.074 0.000 0.789 137 L N -0.944 120.261 121.223 -0.029 0.000 2.079 137 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 137 L C 2.764 179.760 176.870 0.210 0.000 1.081 137 L CA 1.838 56.733 54.840 0.091 0.000 0.752 137 L CB -2.100 40.145 42.059 0.309 0.000 0.896 137 L HN 0.099 nan 8.230 nan 0.000 0.433 138 H N 0.640 119.800 119.070 0.151 0.000 2.363 138 H HA -0.069 4.486 4.556 -0.001 0.000 0.301 138 H C 1.945 177.124 175.328 -0.247 0.000 1.074 138 H CA 1.519 57.649 56.048 0.137 0.000 1.354 138 H CB 0.119 29.986 29.762 0.175 0.000 1.397 138 H HN 0.344 nan 8.280 nan 0.000 0.516 139 R N -0.465 119.564 120.500 -0.785 0.000 2.391 139 R HA 0.400 4.740 4.340 -0.001 0.000 0.249 139 R C 0.882 176.821 176.300 -0.602 0.000 0.957 139 R CA 0.565 56.168 56.100 -0.828 0.000 1.093 139 R CB 0.362 30.041 30.300 -1.036 0.000 1.156 139 R HN 0.262 nan 8.270 nan 0.000 0.526 140 A N -0.213 122.224 122.820 -0.638 0.000 2.140 140 A HA 0.320 4.640 4.320 -0.001 0.000 0.199 140 A C 0.757 177.765 177.584 -0.960 0.000 1.416 140 A CA -0.200 51.323 52.037 -0.857 0.000 1.018 140 A CB 0.378 18.674 19.000 -1.173 0.000 1.117 140 A HN 0.256 nan 8.150 nan 0.000 0.480 141 F N -1.351 118.500 119.950 -0.166 0.000 2.729 141 F HA 0.427 4.954 4.527 -0.001 0.000 0.304 141 F C 0.430 176.305 175.800 0.124 0.000 1.008 141 F CA 0.421 58.358 58.000 -0.105 0.000 1.188 141 F CB 0.296 39.052 39.000 -0.407 0.000 0.980 141 F HN 0.212 nan 8.300 nan 0.000 0.627 142 Q N 0.746 120.771 119.800 0.376 0.000 2.375 142 Q HA 0.041 4.381 4.340 -0.001 0.000 0.245 142 Q C -0.756 175.547 176.000 0.504 0.000 1.129 142 Q CA 0.133 56.111 55.803 0.291 0.000 0.513 142 Q CB -0.444 28.353 28.738 0.100 0.000 0.631 142 Q HN 0.440 nan 8.270 nan 0.000 0.320 143 A N 3.934 127.070 122.820 0.528 0.000 2.386 143 A HA 0.445 4.764 4.320 -0.001 0.000 0.248 143 A C 0.417 177.991 177.584 -0.017 0.000 1.082 143 A CA 0.661 52.639 52.037 -0.098 0.000 0.789 143 A CB 0.642 19.602 19.000 -0.067 0.000 1.025 143 A HN 0.761 nan 8.150 nan 0.000 0.490 144 K N -0.385 119.914 120.400 -0.168 0.000 2.620 144 K HA 0.159 4.478 4.320 -0.001 0.000 0.208 144 K C -0.448 176.106 176.600 -0.076 0.000 1.582 144 K CA 0.108 56.356 56.287 -0.065 0.000 1.083 144 K CB 0.761 33.241 32.500 -0.034 0.000 1.420 144 K HN 0.613 nan 8.250 nan 0.000 0.582 145 R N 1.406 121.820 120.500 -0.143 0.000 2.585 145 R HA 0.322 4.662 4.340 -0.001 0.000 0.288 145 R C -1.498 174.741 176.300 -0.102 0.000 1.194 145 R CA -0.324 55.734 56.100 -0.070 0.000 1.006 145 R CB 2.108 32.421 30.300 0.022 0.000 1.229 145 R HN -0.158 nan 8.270 nan 0.000 0.412 146 V N 4.935 124.808 119.914 -0.068 0.000 2.581 146 V HA 0.641 4.761 4.120 -0.001 0.000 0.303 146 V C 0.032 176.121 176.094 -0.008 0.000 1.041 146 V CA -0.671 61.595 62.300 -0.057 0.000 0.907 146 V CB 2.489 34.266 31.823 -0.077 0.000 0.994 146 V HN 0.561 nan 8.190 nan 0.000 0.442 147 I N 4.443 125.020 120.570 0.012 0.000 2.548 147 I HA 0.521 4.690 4.170 -0.001 0.000 0.287 147 I C -1.123 174.988 176.117 -0.010 0.000 1.103 147 I CA -0.723 60.588 61.300 0.019 0.000 1.049 147 I CB 2.129 40.166 38.000 0.061 0.000 1.232 147 I HN 0.413 nan 8.210 nan 0.000 0.429 148 V N 5.455 125.357 119.914 -0.021 0.000 2.577 148 V HA 0.840 4.959 4.120 -0.001 0.000 0.303 148 V C -0.592 175.486 176.094 -0.026 0.000 1.042 148 V CA -0.167 62.116 62.300 -0.027 0.000 0.872 148 V CB 1.765 33.566 31.823 -0.035 0.000 0.998 148 V HN 0.781 nan 8.190 nan 0.000 0.423 149 A N 4.561 127.376 122.820 -0.009 0.000 2.582 149 A HA 0.634 4.953 4.320 -0.001 0.000 0.336 149 A C 0.389 177.918 177.584 -0.091 0.000 1.445 149 A CA -0.187 51.807 52.037 -0.071 0.000 0.997 149 A CB 0.164 19.124 19.000 -0.067 0.000 1.148 149 A HN 0.983 nan 8.150 nan 0.000 0.514 150 T N 1.316 115.795 114.554 -0.125 0.000 2.900 150 T HA 0.305 4.654 4.350 -0.001 0.000 0.307 150 T C -0.576 173.974 174.700 -0.252 0.000 1.065 150 T CA 1.004 63.047 62.100 -0.094 0.000 1.105 150 T CB -0.081 68.705 68.868 -0.137 0.000 0.979 150 T HN 0.442 nan 8.240 nan 0.000 0.544 151 Y N 2.439 122.661 120.300 -0.130 0.000 2.511 151 Y HA 0.297 4.847 4.550 -0.001 0.000 0.356 151 Y C 0.621 176.423 175.900 -0.163 0.000 1.002 151 Y CA -1.002 57.043 58.100 -0.090 0.000 1.127 151 Y CB 0.469 38.930 38.460 0.001 0.000 1.137 151 Y HN 0.506 nan 8.280 nan 0.000 0.652 152 Q N 1.571 121.249 119.800 -0.203 0.000 2.288 152 Q HA 0.621 4.960 4.340 -0.001 0.000 0.254 152 Q C 0.074 176.033 176.000 -0.068 0.000 0.932 152 Q CA -0.487 55.030 55.803 -0.475 0.000 0.902 152 Q CB 1.557 29.884 28.738 -0.685 0.000 1.203 152 Q HN 0.663 nan 8.270 nan 0.000 0.415 153 A N 1.415 124.374 122.820 0.231 0.000 2.246 153 A HA 0.560 4.880 4.320 -0.001 0.000 0.291 153 A C 0.707 178.400 177.584 0.182 0.000 1.103 153 A CA 0.117 52.268 52.037 0.190 0.000 0.844 153 A CB 0.352 19.476 19.000 0.207 0.000 1.136 153 A HN 0.874 nan 8.150 nan 0.000 0.500 154 A N -0.207 122.697 122.820 0.140 0.000 2.239 154 A HA 0.129 4.448 4.320 -0.001 0.000 0.209 154 A C 2.155 179.871 177.584 0.219 0.000 1.171 154 A CA 1.550 53.743 52.037 0.261 0.000 0.768 154 A CB -0.875 18.364 19.000 0.398 0.000 0.790 154 A HN 1.484 nan 8.150 nan 0.000 0.478 155 S N -0.189 115.596 115.700 0.143 0.000 2.383 155 S HA -0.004 4.466 4.470 -0.001 0.000 0.227 155 S C 1.924 176.563 174.600 0.065 0.000 1.026 155 S CA 1.492 59.737 58.200 0.075 0.000 0.981 155 S CB -0.731 62.479 63.200 0.017 0.000 0.818 155 S HN 0.584 nan 8.310 nan 0.000 0.472 156 G N 0.126 108.988 108.800 0.103 0.000 2.679 156 G HA2 0.320 4.279 3.960 -0.001 0.000 0.212 156 G HA3 0.320 4.279 3.960 -0.001 0.000 0.212 156 G C 1.388 176.350 174.900 0.103 0.000 1.137 156 G CA 0.520 45.680 45.100 0.101 0.000 0.787 156 G HN 0.758 nan 8.290 nan 0.000 0.534 157 A N -0.614 122.287 122.820 0.135 0.000 2.030 157 A HA 0.593 4.912 4.320 -0.001 0.000 0.215 157 A C 1.332 178.936 177.584 0.035 0.000 1.164 157 A CA 1.471 53.577 52.037 0.114 0.000 0.697 157 A CB -0.060 19.090 19.000 0.250 0.000 0.827 157 A HN 1.543 nan 8.150 nan 0.000 0.457 158 G N -3.444 105.377 108.800 0.036 0.000 2.369 158 G HA2 0.446 4.406 3.960 -0.001 0.000 0.307 158 G HA3 0.446 4.406 3.960 -0.001 0.000 0.307 158 G C 0.563 175.459 174.900 -0.006 0.000 1.327 158 G CA -0.074 45.025 45.100 -0.001 0.000 0.963 158 G HN 0.981 nan 8.290 nan 0.000 0.590 159 A N -0.293 122.518 122.820 -0.015 0.000 1.898 159 A HA 0.112 4.431 4.320 -0.001 0.000 0.216 159 A C 2.072 179.640 177.584 -0.027 0.000 1.181 159 A CA 2.517 54.546 52.037 -0.012 0.000 0.620 159 A CB -0.347 18.646 19.000 -0.012 0.000 0.819 159 A HN 0.854 nan 8.150 nan 0.000 0.442 160 K N -0.349 120.018 120.400 -0.054 0.000 2.432 160 K HA 0.223 4.543 4.320 -0.001 0.000 0.196 160 K C 1.460 177.977 176.600 -0.139 0.000 1.038 160 K CA 0.906 57.145 56.287 -0.080 0.000 0.986 160 K CB -0.183 32.264 32.500 -0.088 0.000 0.782 160 K HN 0.368 nan 8.250 nan 0.000 0.485 161 A N -0.502 122.229 122.820 -0.149 0.000 2.220 161 A HA 0.150 4.470 4.320 -0.001 0.000 0.211 161 A C 1.718 179.305 177.584 0.005 0.000 1.176 161 A CA 0.272 52.149 52.037 -0.265 0.000 0.834 161 A CB -0.134 18.705 19.000 -0.269 0.000 0.868 161 A HN 0.245 nan 8.150 nan 0.000 0.488 162 M N -1.361 118.261 119.600 0.036 0.000 2.398 162 M HA 0.025 4.504 4.480 -0.001 0.000 0.261 162 M C 2.072 178.408 176.300 0.060 0.000 1.125 162 M CA 1.348 56.698 55.300 0.085 0.000 1.183 162 M CB -0.159 32.476 32.600 0.058 0.000 1.322 162 M HN 0.564 nan 8.290 nan 0.000 0.467 163 E N 0.995 121.209 120.200 0.024 0.000 2.118 163 E HA -0.289 4.060 4.350 -0.001 0.000 0.195 163 E C 1.801 178.415 176.600 0.023 0.000 0.992 163 E CA 1.636 58.047 56.400 0.019 0.000 0.804 163 E CB 0.019 29.720 29.700 0.000 0.000 0.741 163 E HN 0.507 nan 8.360 nan 0.000 0.458 164 E N 0.107 120.306 120.200 -0.002 0.000 2.051 164 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 164 E C 2.277 178.932 176.600 0.091 0.000 0.991 164 E CA 0.991 57.394 56.400 0.005 0.000 0.799 164 E CB -0.150 29.487 29.700 -0.106 0.000 0.748 164 E HN 0.270 nan 8.360 nan 0.000 0.449 165 L N 1.069 122.388 121.223 0.161 0.000 2.043 165 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 165 L C 2.160 179.074 176.870 0.074 0.000 1.075 165 L CA 1.660 56.604 54.840 0.173 0.000 0.752 165 L CB -0.474 41.692 42.059 0.178 0.000 0.891 165 L HN 0.251 nan 8.230 nan 0.000 0.432 166 L N -1.454 119.811 121.223 0.070 0.000 1.976 166 L HA -0.248 4.092 4.340 -0.001 0.000 0.209 166 L C 2.588 179.528 176.870 0.117 0.000 1.071 166 L CA 2.149 57.032 54.840 0.072 0.000 0.746 166 L CB -1.150 40.954 42.059 0.076 0.000 0.890 166 L HN 0.392 nan 8.230 nan 0.000 0.432 167 T N -1.300 113.317 114.554 0.105 0.000 2.881 167 T HA -0.167 4.183 4.350 -0.001 0.000 0.270 167 T C 1.775 176.563 174.700 0.146 0.000 1.068 167 T CA 1.258 63.423 62.100 0.108 0.000 1.131 167 T CB -0.074 68.821 68.868 0.045 0.000 0.871 167 T HN 0.209 nan 8.240 nan 0.000 0.479 168 E N 0.574 120.853 120.200 0.132 0.000 2.112 168 E HA -0.012 4.337 4.350 -0.001 0.000 0.190 168 E C 2.458 179.175 176.600 0.195 0.000 0.979 168 E CA 1.286 57.781 56.400 0.158 0.000 0.814 168 E CB -0.717 29.069 29.700 0.143 0.000 0.762 168 E HN 0.591 nan 8.360 nan 0.000 0.460 169 T N -0.031 114.588 114.554 0.108 0.000 2.668 169 T HA -0.166 4.184 4.350 -0.001 0.000 0.262 169 T C 1.814 176.665 174.700 0.251 0.000 1.045 169 T CA 1.615 63.742 62.100 0.045 0.000 1.152 169 T CB -0.639 68.124 68.868 -0.175 0.000 0.864 169 T HN 0.386 nan 8.240 nan 0.000 0.419 170 H N 1.229 120.363 119.070 0.106 0.000 2.289 170 H HA -0.120 4.436 4.556 -0.001 0.000 0.294 170 H C 2.683 178.120 175.328 0.183 0.000 1.095 170 H CA 1.587 57.702 56.048 0.112 0.000 1.256 170 H CB 0.114 29.952 29.762 0.125 0.000 1.359 170 H HN 0.129 nan 8.280 nan 0.000 0.487 171 R N -0.585 120.151 120.500 0.394 0.000 2.083 171 R HA -0.175 4.164 4.340 -0.001 0.000 0.237 171 R C 2.394 178.878 176.300 0.307 0.000 1.137 171 R CA 1.607 57.900 56.100 0.321 0.000 0.951 171 R CB -0.661 29.767 30.300 0.215 0.000 0.851 171 R HN 0.361 nan 8.270 nan 0.000 0.434 172 F N 1.548 121.609 119.950 0.186 0.000 2.069 172 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 172 F C 2.043 177.937 175.800 0.157 0.000 1.113 172 F CA 1.277 59.390 58.000 0.188 0.000 1.214 172 F CB -0.244 38.914 39.000 0.265 0.000 0.978 172 F HN -0.096 nan 8.300 nan 0.000 0.474 173 L N 0.297 121.773 121.223 0.421 0.000 2.197 173 L HA -0.272 4.068 4.340 -0.001 0.000 0.215 173 L C 1.872 178.653 176.870 -0.148 0.000 1.095 173 L CA 1.759 56.679 54.840 0.133 0.000 0.764 173 L CB -1.814 40.238 42.059 -0.012 0.000 0.897 173 L HN 0.364 nan 8.230 nan 0.000 0.436 174 H N -0.742 118.377 119.070 0.082 0.000 2.538 174 H HA 0.246 4.802 4.556 -0.001 0.000 0.286 174 H C 1.550 176.851 175.328 -0.046 0.000 1.035 174 H CA 0.647 56.717 56.048 0.036 0.000 1.169 174 H CB 0.046 29.869 29.762 0.102 0.000 1.417 174 H HN 0.373 nan 8.280 nan 0.000 0.567 175 G N 1.612 110.360 108.800 -0.087 0.000 2.136 175 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.242 175 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.242 175 G C 0.005 174.846 174.900 -0.098 0.000 0.989 175 G CA 0.319 45.329 45.100 -0.149 0.000 0.682 175 G HN 0.561 nan 8.290 nan 0.000 0.522 176 E N -0.384 119.789 120.200 -0.045 0.000 2.212 176 E HA 0.736 5.086 4.350 -0.001 0.000 0.268 176 E C 0.235 176.866 176.600 0.052 0.000 0.902 176 E CA -0.684 55.725 56.400 0.015 0.000 0.779 176 E CB 1.786 31.522 29.700 0.060 0.000 1.172 176 E HN 0.863 nan 8.360 nan 0.000 0.409 177 A N 4.253 127.115 122.820 0.070 0.000 2.522 177 A HA 0.207 4.527 4.320 -0.001 0.000 0.256 177 A C -1.691 175.988 177.584 0.158 0.000 1.086 177 A CA -1.024 51.087 52.037 0.124 0.000 0.763 177 A CB -0.649 18.407 19.000 0.093 0.000 1.024 177 A HN 0.518 nan 8.150 nan 0.000 0.502 178 P HA 0.075 nan 4.420 nan 0.000 0.266 178 P C -0.643 176.745 177.300 0.146 0.000 1.195 178 P CA 0.094 63.315 63.100 0.201 0.000 0.768 178 P CB 0.580 32.419 31.700 0.231 0.000 0.838 179 K N 2.104 122.575 120.400 0.119 0.000 2.606 179 K HA 0.475 4.795 4.320 -0.001 0.000 0.196 179 K C -0.135 176.512 176.600 0.077 0.000 1.048 179 K CA -0.663 55.676 56.287 0.087 0.000 1.017 179 K CB 0.143 32.682 32.500 0.065 0.000 1.413 179 K HN 0.528 nan 8.250 nan 0.000 0.568 180 A N 2.206 125.085 122.820 0.098 0.000 2.507 180 A HA 0.077 4.397 4.320 -0.001 0.000 0.235 180 A C 0.344 177.942 177.584 0.022 0.000 1.070 180 A CA 0.358 52.450 52.037 0.091 0.000 0.768 180 A CB 0.254 19.340 19.000 0.143 0.000 1.011 180 A HN 0.876 nan 8.150 nan 0.000 0.502 181 E N -0.220 119.959 120.200 -0.036 0.000 2.527 181 E HA 0.053 4.403 4.350 -0.001 0.000 0.211 181 E C 1.375 177.889 176.600 -0.143 0.000 1.031 181 E CA 0.765 57.123 56.400 -0.070 0.000 1.654 181 E CB -0.343 29.317 29.700 -0.066 0.000 2.873 181 E HN 0.731 nan 8.360 nan 0.000 1.109 182 A N 0.503 123.151 122.820 -0.288 0.000 2.178 182 A HA 0.333 4.652 4.320 -0.001 0.000 0.211 182 A C 0.417 177.655 177.584 -0.575 0.000 1.157 182 A CA 0.537 52.268 52.037 -0.511 0.000 0.780 182 A CB 0.039 18.559 19.000 -0.800 0.000 0.828 182 A HN 0.027 nan 8.150 nan 0.000 0.476 183 F N -3.185 116.743 119.950 -0.035 0.000 2.654 183 F HA 0.641 5.167 4.527 -0.001 0.000 0.334 183 F C 1.362 177.113 175.800 -0.083 0.000 1.078 183 F CA -0.780 57.190 58.000 -0.050 0.000 0.986 183 F CB 0.983 39.971 39.000 -0.020 0.000 1.362 183 F HN -0.038 nan 8.300 nan 0.000 0.498 184 A N -0.504 122.385 122.820 0.115 0.000 1.877 184 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 184 A C 0.625 178.010 177.584 -0.331 0.000 1.186 184 A CA 1.559 53.532 52.037 -0.107 0.000 0.620 184 A CB -0.656 18.322 19.000 -0.036 0.000 0.822 184 A HN 0.688 nan 8.150 nan 0.000 0.443 185 H N -2.471 116.680 119.070 0.135 0.000 2.906 185 H HA 0.370 4.925 4.556 -0.001 0.000 0.337 185 H C -2.822 172.583 175.328 0.129 0.000 1.257 185 H CA -2.267 53.848 56.048 0.112 0.000 1.192 185 H CB 0.353 30.162 29.762 0.078 0.000 1.912 185 H HN -0.055 nan 8.280 nan 0.000 0.573 186 P HA -0.029 nan 4.420 nan 0.000 0.270 186 P C 0.616 177.972 177.300 0.094 0.000 1.242 186 P CA 0.119 63.328 63.100 0.182 0.000 0.768 186 P CB 0.593 32.392 31.700 0.166 0.000 0.820 187 L N 6.957 128.204 121.223 0.040 0.000 2.162 187 L HA 0.227 4.567 4.340 -0.001 0.000 0.205 187 L C -1.637 175.128 176.870 -0.174 0.000 1.086 187 L CA 0.509 55.234 54.840 -0.190 0.000 0.778 187 L CB -1.571 40.102 42.059 -0.643 0.000 0.928 187 L HN 0.278 nan 8.230 nan 0.000 0.446 188 P HA -0.079 nan 4.420 nan 0.000 0.260 188 P C -0.546 176.563 177.300 -0.318 0.000 1.172 188 P CA 0.521 63.430 63.100 -0.318 0.000 0.760 188 P CB -0.278 31.289 31.700 -0.222 0.000 0.773 189 F N 0.043 119.820 119.950 -0.290 0.000 3.027 189 F HA -0.246 4.280 4.527 -0.001 0.000 0.276 189 F C 0.670 176.343 175.800 -0.211 0.000 0.967 189 F CA 1.012 58.835 58.000 -0.294 0.000 0.929 189 F CB -2.138 36.550 39.000 -0.518 0.000 0.873 189 F HN 0.398 nan 8.300 nan 0.000 0.787 190 N N -1.147 117.530 118.700 -0.038 0.000 2.961 190 N HA 0.721 5.461 4.740 -0.001 0.000 0.245 190 N C -1.465 174.001 175.510 -0.072 0.000 1.404 190 N CA -0.349 52.676 53.050 -0.042 0.000 0.880 190 N CB 1.783 40.246 38.487 -0.041 0.000 1.461 190 N HN 0.023 nan 8.380 nan 0.000 0.510 191 V N -0.229 119.646 119.914 -0.065 0.000 2.628 191 V HA 0.703 4.823 4.120 -0.001 0.000 0.306 191 V C -0.271 175.777 176.094 -0.078 0.000 1.045 191 V CA -0.654 61.596 62.300 -0.082 0.000 0.905 191 V CB 1.440 33.218 31.823 -0.075 0.000 0.997 191 V HN 0.604 nan 8.190 nan 0.000 0.436 192 I N 5.180 125.701 120.570 -0.082 0.000 2.420 192 I HA 0.387 4.557 4.170 -0.001 0.000 0.282 192 I C -2.154 173.958 176.117 -0.009 0.000 1.019 192 I CA -1.730 59.556 61.300 -0.024 0.000 1.130 192 I CB 2.770 40.771 38.000 0.002 0.000 1.262 192 I HN 0.504 nan 8.210 nan 0.000 0.454 193 P HA -0.007 nan 4.420 nan 0.000 0.238 193 P C -0.504 176.876 177.300 0.134 0.000 1.714 193 P CA 0.716 63.828 63.100 0.020 0.000 0.908 193 P CB -0.435 31.261 31.700 -0.007 0.000 1.893 194 H N 0.359 119.409 119.070 -0.034 0.000 3.151 194 H HA 0.203 4.759 4.556 -0.001 0.000 0.333 194 H C -0.552 174.705 175.328 -0.120 0.000 1.093 194 H CA -0.747 55.247 56.048 -0.089 0.000 1.342 194 H CB 1.492 31.280 29.762 0.043 0.000 1.983 194 H HN -0.227 nan 8.280 nan 0.000 0.503 195 I N 2.521 122.964 120.570 -0.211 0.000 3.674 195 I HA 0.067 4.236 4.170 -0.001 0.000 0.248 195 I C 0.609 176.545 176.117 -0.303 0.000 1.134 195 I CA 0.277 61.433 61.300 -0.238 0.000 1.519 195 I CB -0.548 37.373 38.000 -0.132 0.000 1.598 195 I HN 0.563 nan 8.210 nan 0.000 0.442 196 D N 0.809 121.070 120.400 -0.231 0.000 2.789 196 D HA 0.546 5.185 4.640 -0.001 0.000 0.258 196 D C 0.045 176.233 176.300 -0.186 0.000 1.215 196 D CA 0.185 54.081 54.000 -0.172 0.000 1.113 196 D CB 0.454 41.208 40.800 -0.076 0.000 0.953 196 D HN 0.235 nan 8.370 nan 0.000 0.252 197 A N -0.397 122.365 122.820 -0.097 0.000 2.365 197 A HA 0.559 4.878 4.320 -0.001 0.000 0.318 197 A C -1.186 176.356 177.584 -0.070 0.000 1.091 197 A CA -0.542 51.473 52.037 -0.036 0.000 0.763 197 A CB 0.404 19.434 19.000 0.050 0.000 1.248 197 A HN 0.256 nan 8.150 nan 0.000 0.442 198 F N 0.958 120.983 119.950 0.125 0.000 2.529 198 F HA 0.356 4.882 4.527 -0.001 0.000 0.365 198 F C 1.016 176.850 175.800 0.056 0.000 1.102 198 F CA 0.905 58.936 58.000 0.051 0.000 1.271 198 F CB 0.740 39.726 39.000 -0.023 0.000 1.120 198 F HN 0.639 nan 8.300 nan 0.000 0.579 199 Q N 1.025 120.981 119.800 0.261 0.000 2.195 199 Q HA 0.216 4.555 4.340 -0.001 0.000 0.250 199 Q C 1.031 177.132 176.000 0.168 0.000 0.988 199 Q CA -0.417 55.499 55.803 0.188 0.000 0.911 199 Q CB 1.429 30.267 28.738 0.168 0.000 1.258 199 Q HN 0.579 nan 8.270 nan 0.000 0.475 200 E N 0.577 120.851 120.200 0.123 0.000 2.153 200 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 200 E C 1.025 177.679 176.600 0.090 0.000 0.988 200 E CA 1.594 58.045 56.400 0.085 0.000 0.811 200 E CB -0.055 29.684 29.700 0.065 0.000 0.746 200 E HN 0.678 nan 8.360 nan 0.000 0.466 201 N N -0.218 118.560 118.700 0.130 0.000 2.513 201 N HA -0.102 4.638 4.740 -0.001 0.000 0.187 201 N C 1.354 176.987 175.510 0.204 0.000 1.056 201 N CA 1.473 54.625 53.050 0.170 0.000 0.907 201 N CB -0.234 38.367 38.487 0.190 0.000 0.954 201 N HN 0.308 nan 8.380 nan 0.000 0.445 202 G N -1.648 107.238 108.800 0.142 0.000 2.213 202 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.226 202 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.226 202 G C -0.292 174.623 174.900 0.024 0.000 0.992 202 G CA 0.119 45.234 45.100 0.024 0.000 0.632 202 G HN 0.428 nan 8.290 nan 0.000 0.511 203 Y N 2.216 122.554 120.300 0.062 0.000 2.301 203 Y HA 0.519 5.068 4.550 -0.001 0.000 0.325 203 Y C 1.493 177.422 175.900 0.048 0.000 1.203 203 Y CA 0.223 58.340 58.100 0.029 0.000 1.255 203 Y CB 1.165 39.579 38.460 -0.077 0.000 1.232 203 Y HN 0.245 nan 8.280 nan 0.000 0.501 204 T N -1.291 113.328 114.554 0.108 0.000 2.849 204 T HA 0.196 4.546 4.350 -0.001 0.000 0.284 204 T C 1.080 175.741 174.700 -0.065 0.000 1.004 204 T CA -0.868 61.192 62.100 -0.066 0.000 1.021 204 T CB 1.254 69.994 68.868 -0.213 0.000 1.013 204 T HN 0.696 nan 8.240 nan 0.000 0.527 205 R N 0.510 120.970 120.500 -0.066 0.000 2.159 205 R HA -0.106 4.234 4.340 -0.001 0.000 0.237 205 R C 2.106 178.347 176.300 -0.098 0.000 1.131 205 R CA 1.646 57.721 56.100 -0.042 0.000 0.982 205 R CB -0.780 29.541 30.300 0.035 0.000 0.868 205 R HN 0.847 nan 8.270 nan 0.000 0.453 206 E N 0.624 120.766 120.200 -0.096 0.000 2.007 206 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 206 E C 1.512 178.030 176.600 -0.137 0.000 0.999 206 E CA 2.100 58.446 56.400 -0.091 0.000 0.811 206 E CB -0.142 29.504 29.700 -0.089 0.000 0.762 206 E HN 0.503 nan 8.360 nan 0.000 0.450 207 E N 0.361 120.482 120.200 -0.133 0.000 2.019 207 E HA -0.266 4.083 4.350 -0.001 0.000 0.208 207 E C 2.028 178.426 176.600 -0.337 0.000 1.030 207 E CA 1.674 57.984 56.400 -0.149 0.000 0.856 207 E CB -0.589 29.116 29.700 0.008 0.000 0.781 207 E HN 0.257 nan 8.360 nan 0.000 0.471 208 M N 1.259 120.542 119.600 -0.529 0.000 2.252 208 M HA -0.212 4.267 4.480 -0.001 0.000 0.255 208 M C 1.919 177.495 176.300 -1.206 0.000 1.085 208 M CA 1.630 56.269 55.300 -1.101 0.000 1.059 208 M CB -1.177 30.491 32.600 -1.554 0.000 1.375 208 M HN 0.144 nan 8.290 nan 0.000 0.409 209 K N -0.329 119.708 120.400 -0.605 0.000 2.007 209 K HA -0.021 4.299 4.320 -0.001 0.000 0.206 209 K C 2.016 178.516 176.600 -0.166 0.000 1.047 209 K CA 1.009 57.194 56.287 -0.171 0.000 0.937 209 K CB -0.437 32.089 32.500 0.043 0.000 0.718 209 K HN 0.120 nan 8.250 nan 0.000 0.438 210 V N 1.585 121.383 119.914 -0.194 0.000 2.944 210 V HA -0.205 3.914 4.120 -0.001 0.000 0.265 210 V C 1.857 177.806 176.094 -0.241 0.000 1.125 210 V CA 1.325 63.527 62.300 -0.163 0.000 1.145 210 V CB -0.337 31.403 31.823 -0.139 0.000 0.725 210 V HN 0.126 nan 8.190 nan 0.000 0.510 211 V N -2.420 117.268 119.914 -0.376 0.000 2.785 211 V HA 0.014 4.134 4.120 -0.001 0.000 0.226 211 V C 2.013 177.810 176.094 -0.495 0.000 1.127 211 V CA 0.769 62.769 62.300 -0.501 0.000 1.193 211 V CB -0.789 30.644 31.823 -0.649 0.000 0.926 211 V HN 0.459 nan 8.190 nan 0.000 0.507 212 W N 1.342 122.367 121.300 -0.458 0.000 2.280 212 W HA -0.241 4.418 4.660 -0.001 0.000 0.332 212 W C 2.508 178.917 176.519 -0.184 0.000 1.300 212 W CA 2.008 59.136 57.345 -0.362 0.000 1.274 212 W CB -1.430 27.825 29.460 -0.342 0.000 1.141 212 W HN 0.440 nan 8.180 nan 0.000 0.474 213 E N -0.952 119.355 120.200 0.177 0.000 2.097 213 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 213 E C 1.907 178.536 176.600 0.048 0.000 1.000 213 E CA 2.274 58.767 56.400 0.154 0.000 0.804 213 E CB -0.567 29.223 29.700 0.149 0.000 0.740 213 E HN 0.254 nan 8.360 nan 0.000 0.454 214 T N 0.063 114.565 114.554 -0.086 0.000 2.777 214 T HA -0.140 4.210 4.350 -0.001 0.000 0.266 214 T C 1.592 176.247 174.700 -0.075 0.000 1.040 214 T CA 1.191 63.153 62.100 -0.230 0.000 1.141 214 T CB -0.422 68.188 68.868 -0.430 0.000 0.868 214 T HN 0.375 nan 8.240 nan 0.000 0.444 215 H N 0.768 119.797 119.070 -0.069 0.000 2.319 215 H HA -0.069 4.486 4.556 -0.001 0.000 0.297 215 H C 2.567 177.958 175.328 0.106 0.000 1.097 215 H CA 1.355 57.419 56.048 0.025 0.000 1.285 215 H CB 0.050 29.846 29.762 0.056 0.000 1.368 215 H HN 0.242 nan 8.280 nan 0.000 0.495 216 K N 1.056 121.599 120.400 0.238 0.000 2.103 216 K HA -0.091 4.229 4.320 -0.001 0.000 0.204 216 K C 2.033 178.728 176.600 0.158 0.000 1.052 216 K CA 1.014 57.407 56.287 0.177 0.000 0.945 216 K CB 0.085 32.673 32.500 0.147 0.000 0.722 216 K HN 0.238 nan 8.250 nan 0.000 0.443 217 I N 0.224 120.900 120.570 0.175 0.000 2.439 217 I HA -0.184 3.985 4.170 -0.001 0.000 0.251 217 I C 1.555 177.783 176.117 0.184 0.000 1.139 217 I CA 0.717 62.102 61.300 0.143 0.000 1.438 217 I CB -0.071 38.020 38.000 0.152 0.000 1.085 217 I HN 0.080 nan 8.210 nan 0.000 0.427 218 F N 0.826 120.778 119.950 0.003 0.000 2.416 218 F HA 0.171 4.697 4.527 -0.001 0.000 0.296 218 F C 2.052 177.985 175.800 0.221 0.000 1.099 218 F CA 0.759 58.840 58.000 0.134 0.000 1.427 218 F CB -0.787 38.357 39.000 0.240 0.000 1.079 218 F HN 0.186 nan 8.300 nan 0.000 0.536 219 G N 0.123 109.118 108.800 0.325 0.000 2.143 219 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.248 219 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.248 219 G C -0.062 174.977 174.900 0.232 0.000 0.991 219 G CA 0.361 45.601 45.100 0.233 0.000 0.689 219 G HN 0.366 nan 8.290 nan 0.000 0.522 220 D N 0.206 120.759 120.400 0.255 0.000 2.404 220 D HA 0.306 4.945 4.640 -0.001 0.000 0.267 220 D C 0.861 177.129 176.300 -0.054 0.000 1.194 220 D CA -0.465 53.634 54.000 0.165 0.000 0.910 220 D CB 0.391 41.373 40.800 0.303 0.000 1.090 220 D HN 0.028 nan 8.370 nan 0.000 0.511 221 D N 1.233 121.576 120.400 -0.096 0.000 2.182 221 D HA -0.154 4.485 4.640 -0.001 0.000 0.201 221 D C 0.369 176.412 176.300 -0.429 0.000 0.986 221 D CA 0.942 54.776 54.000 -0.277 0.000 0.847 221 D CB 0.463 41.209 40.800 -0.089 0.000 0.942 221 D HN 0.298 nan 8.370 nan 0.000 0.467 222 T N 0.564 115.000 114.554 -0.197 0.000 2.997 222 T HA 0.443 4.793 4.350 -0.001 0.000 0.311 222 T C -0.015 174.633 174.700 -0.087 0.000 1.079 222 T CA -0.316 61.711 62.100 -0.122 0.000 0.982 222 T CB -0.709 68.141 68.868 -0.029 0.000 1.032 222 T HN 0.031 nan 8.240 nan 0.000 0.581 223 I N 5.457 125.962 120.570 -0.110 0.000 2.646 223 I HA 0.172 4.342 4.170 -0.001 0.000 0.265 223 I C -0.034 176.097 176.117 0.024 0.000 1.350 223 I CA -0.873 60.409 61.300 -0.030 0.000 0.990 223 I CB 0.950 38.926 38.000 -0.040 0.000 1.352 223 I HN 0.399 nan 8.210 nan 0.000 0.509 224 R N 4.834 125.341 120.500 0.012 0.000 3.716 224 R HA 0.108 4.447 4.340 -0.001 0.000 0.303 224 R C -0.236 176.062 176.300 -0.003 0.000 0.831 224 R CA 0.616 56.725 56.100 0.016 0.000 0.969 224 R CB -0.678 29.630 30.300 0.014 0.000 0.957 224 R HN 0.512 nan 8.270 nan 0.000 0.374 225 I N 0.310 120.874 120.570 -0.010 0.000 2.797 225 I HA 0.172 4.342 4.170 -0.001 0.000 0.310 225 I C 0.572 176.620 176.117 -0.114 0.000 0.990 225 I CA -0.360 60.896 61.300 -0.073 0.000 1.228 225 I CB 1.533 39.462 38.000 -0.119 0.000 1.406 225 I HN 0.339 nan 8.210 nan 0.000 0.534 226 S N 2.419 118.057 115.700 -0.103 0.000 2.616 226 S HA 0.667 5.137 4.470 -0.001 0.000 0.276 226 S C -1.059 173.522 174.600 -0.032 0.000 1.159 226 S CA -0.472 57.683 58.200 -0.074 0.000 1.000 226 S CB 1.053 64.257 63.200 0.006 0.000 1.117 226 S HN 0.694 nan 8.310 nan 0.000 0.464 227 A N 2.970 125.775 122.820 -0.025 0.000 2.330 227 A HA 0.956 5.276 4.320 -0.001 0.000 0.329 227 A C -0.378 177.236 177.584 0.051 0.000 1.135 227 A CA -0.616 51.413 52.037 -0.014 0.000 0.817 227 A CB 1.510 20.460 19.000 -0.082 0.000 1.269 227 A HN 0.616 nan 8.150 nan 0.000 0.469 228 T N 0.697 115.241 114.554 -0.018 0.000 2.971 228 T HA 0.659 5.008 4.350 -0.001 0.000 0.304 228 T C -0.703 173.942 174.700 -0.092 0.000 1.038 228 T CA 0.079 62.149 62.100 -0.049 0.000 1.007 228 T CB 1.584 70.409 68.868 -0.073 0.000 1.055 228 T HN 1.360 nan 8.240 nan 0.000 0.451 229 A N 2.787 125.550 122.820 -0.096 0.000 2.335 229 A HA 0.822 5.142 4.320 -0.001 0.000 0.304 229 A C -0.838 176.669 177.584 -0.130 0.000 1.118 229 A CA -0.624 51.339 52.037 -0.123 0.000 0.757 229 A CB 0.914 19.849 19.000 -0.108 0.000 1.188 229 A HN 0.680 nan 8.150 nan 0.000 0.460 230 V N 2.132 121.940 119.914 -0.176 0.000 2.709 230 V HA 0.563 4.683 4.120 -0.001 0.000 0.308 230 V C -0.064 175.930 176.094 -0.166 0.000 1.062 230 V CA -0.786 61.413 62.300 -0.168 0.000 0.901 230 V CB 1.869 33.560 31.823 -0.220 0.000 1.003 230 V HN 0.966 nan 8.190 nan 0.000 0.425 231 R N 3.080 123.493 120.500 -0.145 0.000 2.221 231 R HA 0.654 4.993 4.340 -0.001 0.000 0.327 231 R C -0.668 175.536 176.300 -0.161 0.000 1.033 231 R CA -0.217 55.787 56.100 -0.160 0.000 0.887 231 R CB 1.230 31.407 30.300 -0.206 0.000 1.057 231 R HN 0.758 nan 8.270 nan 0.000 0.455 232 V N 2.271 122.118 119.914 -0.112 0.000 2.881 232 V HA 0.706 4.825 4.120 -0.001 0.000 0.316 232 V C -2.315 173.715 176.094 -0.106 0.000 1.070 232 V CA -2.799 59.456 62.300 -0.076 0.000 0.976 232 V CB 1.978 33.823 31.823 0.037 0.000 1.038 232 V HN 0.720 nan 8.190 nan 0.000 0.446 233 P HA 0.231 nan 4.420 nan 0.000 0.235 233 P C -0.405 176.848 177.300 -0.079 0.000 1.720 233 P CA 0.594 63.605 63.100 -0.148 0.000 1.003 233 P CB -0.670 30.908 31.700 -0.202 0.000 1.968 234 T N 1.048 115.585 114.554 -0.028 0.000 2.893 234 T HA 0.247 4.597 4.350 -0.001 0.000 0.291 234 T C 1.171 175.897 174.700 0.043 0.000 1.028 234 T CA -0.630 61.481 62.100 0.019 0.000 0.995 234 T CB 1.494 70.400 68.868 0.062 0.000 1.051 234 T HN -0.130 nan 8.240 nan 0.000 0.470 235 L N 1.723 122.973 121.223 0.045 0.000 1.943 235 L HA -0.008 4.332 4.340 -0.001 0.000 0.215 235 L C 2.013 178.921 176.870 0.064 0.000 1.074 235 L CA 2.118 56.991 54.840 0.054 0.000 0.759 235 L CB -0.675 41.409 42.059 0.043 0.000 0.888 235 L HN 0.807 nan 8.230 nan 0.000 0.433 236 R N -2.374 118.159 120.500 0.056 0.000 2.494 236 R HA 0.477 4.816 4.340 -0.001 0.000 0.400 236 R C -0.207 176.098 176.300 0.008 0.000 0.856 236 R CA 0.019 56.136 56.100 0.029 0.000 1.112 236 R CB -0.029 30.280 30.300 0.015 0.000 1.697 236 R HN 0.085 nan 8.270 nan 0.000 0.544 237 A N 1.216 124.076 122.820 0.067 0.000 2.330 237 A HA 0.528 4.848 4.320 -0.001 0.000 0.327 237 A C -1.292 176.419 177.584 0.213 0.000 1.155 237 A CA -0.616 51.472 52.037 0.085 0.000 0.803 237 A CB 0.526 19.579 19.000 0.088 0.000 1.208 237 A HN 0.450 nan 8.150 nan 0.000 0.477 238 H N 1.066 120.160 119.070 0.040 0.000 2.519 238 H HA 0.534 5.090 4.556 -0.001 0.000 0.316 238 H C 0.227 175.553 175.328 -0.004 0.000 1.065 238 H CA -0.297 55.772 56.048 0.034 0.000 1.264 238 H CB 1.627 31.407 29.762 0.029 0.000 1.413 238 H HN 0.844 nan 8.280 nan 0.000 0.465 239 A N 3.943 126.810 122.820 0.078 0.000 2.325 239 A HA 0.475 4.795 4.320 -0.001 0.000 0.333 239 A C -0.592 176.936 177.584 -0.092 0.000 1.155 239 A CA -0.762 51.182 52.037 -0.155 0.000 0.814 239 A CB 1.041 19.914 19.000 -0.211 0.000 1.206 239 A HN 0.867 nan 8.150 nan 0.000 0.482 240 E N 0.495 120.463 120.200 -0.387 0.000 2.352 240 E HA 0.629 4.978 4.350 -0.001 0.000 0.280 240 E C -1.022 175.414 176.600 -0.274 0.000 0.930 240 E CA -0.980 55.354 56.400 -0.109 0.000 0.765 240 E CB 1.922 31.597 29.700 -0.043 0.000 1.219 240 E HN 0.791 nan 8.360 nan 0.000 0.434 241 A N 2.328 125.195 122.820 0.079 0.000 2.288 241 A HA 0.633 4.952 4.320 -0.001 0.000 0.320 241 A C -0.445 177.117 177.584 -0.036 0.000 1.217 241 A CA -0.581 51.529 52.037 0.121 0.000 0.840 241 A CB 1.062 20.264 19.000 0.337 0.000 1.179 241 A HN 0.373 nan 8.150 nan 0.000 0.504 242 V N 1.093 120.854 119.914 -0.255 0.000 3.103 242 V HA 0.816 4.936 4.120 -0.001 0.000 0.318 242 V C 0.072 175.963 176.094 -0.338 0.000 1.114 242 V CA -0.577 61.493 62.300 -0.382 0.000 1.020 242 V CB 2.313 33.726 31.823 -0.683 0.000 1.085 242 V HN 0.906 nan 8.190 nan 0.000 0.446 243 S N 0.523 116.125 115.700 -0.162 0.000 2.382 243 S HA 0.348 4.818 4.470 -0.001 0.000 0.228 243 S C -1.011 173.625 174.600 0.060 0.000 0.996 243 S CA -0.415 57.829 58.200 0.073 0.000 1.094 243 S CB 1.341 64.719 63.200 0.297 0.000 1.209 243 S HN 0.438 nan 8.310 nan 0.000 0.420 244 V N 2.634 122.499 119.914 -0.082 0.000 2.370 244 V HA 0.400 4.520 4.120 -0.001 0.000 0.283 244 V C 0.382 176.113 176.094 -0.605 0.000 1.023 244 V CA -0.624 61.497 62.300 -0.298 0.000 0.857 244 V CB 1.507 33.165 31.823 -0.274 0.000 0.985 244 V HN 0.813 nan 8.190 nan 0.000 0.443 245 E N 3.573 123.308 120.200 -0.775 0.000 2.259 245 E HA 0.440 4.789 4.350 -0.001 0.000 0.281 245 E C -1.438 174.901 176.600 -0.435 0.000 1.037 245 E CA -0.264 55.686 56.400 -0.750 0.000 0.854 245 E CB 0.667 30.069 29.700 -0.498 0.000 1.051 245 E HN 0.520 nan 8.360 nan 0.000 0.409 246 F N 1.656 121.510 119.950 -0.159 0.000 2.538 246 F HA 0.436 4.962 4.527 -0.001 0.000 0.325 246 F C 0.927 176.726 175.800 -0.003 0.000 1.066 246 F CA -0.536 57.454 58.000 -0.017 0.000 0.946 246 F CB 1.728 40.742 39.000 0.024 0.000 1.199 246 F HN 0.610 nan 8.300 nan 0.000 0.473 247 A N 2.269 125.242 122.820 0.254 0.000 1.843 247 A HA 0.104 4.423 4.320 -0.001 0.000 0.213 247 A C 0.993 178.658 177.584 0.135 0.000 1.202 247 A CA 0.440 52.568 52.037 0.151 0.000 0.607 247 A CB -0.282 18.793 19.000 0.125 0.000 0.847 247 A HN 0.698 nan 8.150 nan 0.000 0.445 248 R N 1.069 121.668 120.500 0.164 0.000 2.590 248 R HA 0.253 4.593 4.340 -0.001 0.000 0.274 248 R C -2.503 173.845 176.300 0.080 0.000 1.061 248 R CA -1.708 54.466 56.100 0.124 0.000 1.081 248 R CB -0.332 30.066 30.300 0.164 0.000 0.984 248 R HN 0.297 nan 8.270 nan 0.000 0.448 249 P HA -0.057 nan 4.420 nan 0.000 0.260 249 P C -0.365 176.863 177.300 -0.119 0.000 1.185 249 P CA 0.299 63.386 63.100 -0.022 0.000 0.763 249 P CB 0.593 32.288 31.700 -0.009 0.000 0.776 250 V N 4.074 123.833 119.914 -0.257 0.000 2.966 250 V HA 0.569 4.689 4.120 -0.001 0.000 0.317 250 V C 0.651 176.486 176.094 -0.433 0.000 1.070 250 V CA -0.340 61.575 62.300 -0.642 0.000 1.008 250 V CB 1.805 33.076 31.823 -0.919 0.000 1.070 250 V HN 0.529 nan 8.190 nan 0.000 0.457 251 T N 2.720 116.963 114.554 -0.519 0.000 2.886 251 T HA 0.373 4.722 4.350 -0.001 0.000 0.292 251 T C -2.010 172.556 174.700 -0.225 0.000 1.012 251 T CA -1.080 60.864 62.100 -0.260 0.000 0.982 251 T CB 2.324 71.098 68.868 -0.157 0.000 1.018 251 T HN 0.506 nan 8.240 nan 0.000 0.451 252 P HA -0.175 nan 4.420 nan 0.000 0.214 252 P C 1.469 178.736 177.300 -0.054 0.000 1.163 252 P CA 1.396 64.456 63.100 -0.066 0.000 0.883 252 P CB 0.274 31.967 31.700 -0.012 0.000 0.788 253 E N 0.866 121.043 120.200 -0.038 0.000 2.118 253 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 253 E C 2.114 178.704 176.600 -0.017 0.000 0.992 253 E CA 1.666 58.054 56.400 -0.019 0.000 0.804 253 E CB -1.445 28.249 29.700 -0.011 0.000 0.741 253 E HN 0.200 nan 8.360 nan 0.000 0.458 254 A N 1.865 124.664 122.820 -0.036 0.000 1.930 254 A HA 0.115 4.434 4.320 -0.001 0.000 0.217 254 A C 2.497 180.142 177.584 0.101 0.000 1.175 254 A CA 2.028 54.077 52.037 0.020 0.000 0.627 254 A CB -0.585 18.423 19.000 0.013 0.000 0.815 254 A HN 0.383 nan 8.150 nan 0.000 0.443 255 A N -0.516 122.300 122.820 -0.007 0.000 1.929 255 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 255 A C 2.200 179.812 177.584 0.046 0.000 1.176 255 A CA 1.460 53.552 52.037 0.092 0.000 0.628 255 A CB -0.439 18.467 19.000 -0.158 0.000 0.816 255 A HN 0.501 nan 8.150 nan 0.000 0.444 256 R N -0.178 120.323 120.500 0.001 0.000 2.105 256 R HA -0.153 4.186 4.340 -0.001 0.000 0.239 256 R C 1.880 178.186 176.300 0.011 0.000 1.135 256 R CA 1.761 57.861 56.100 0.001 0.000 0.967 256 R CB -0.184 30.119 30.300 0.005 0.000 0.861 256 R HN 0.680 nan 8.270 nan 0.000 0.442 257 E N -0.751 119.461 120.200 0.020 0.000 2.208 257 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 257 E C 1.840 178.445 176.600 0.008 0.000 0.988 257 E CA 0.797 57.206 56.400 0.014 0.000 0.828 257 E CB 0.286 29.995 29.700 0.015 0.000 0.763 257 E HN 0.139 nan 8.360 nan 0.000 0.478 258 V N 1.313 121.237 119.914 0.016 0.000 2.244 258 V HA -0.270 3.849 4.120 -0.001 0.000 0.244 258 V C 2.291 178.374 176.094 -0.018 0.000 1.042 258 V CA 1.504 63.791 62.300 -0.021 0.000 1.006 258 V CB -0.426 31.372 31.823 -0.041 0.000 0.641 258 V HN 0.278 nan 8.190 nan 0.000 0.446 259 L N -0.376 120.842 121.223 -0.008 0.000 2.013 259 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 259 L C 2.656 179.531 176.870 0.009 0.000 1.073 259 L CA 1.574 56.411 54.840 -0.004 0.000 0.753 259 L CB -0.679 41.368 42.059 -0.020 0.000 0.890 259 L HN 0.233 nan 8.230 nan 0.000 0.432 260 K N -0.086 120.319 120.400 0.008 0.000 2.360 260 K HA -0.163 4.156 4.320 -0.001 0.000 0.201 260 K C 1.657 178.265 176.600 0.013 0.000 1.046 260 K CA 1.113 57.407 56.287 0.012 0.000 0.940 260 K CB 0.017 32.523 32.500 0.010 0.000 0.748 260 K HN 0.362 nan 8.250 nan 0.000 0.465 261 E N -0.704 119.500 120.200 0.008 0.000 2.476 261 E HA 0.091 4.441 4.350 -0.001 0.000 0.199 261 E C -0.038 176.571 176.600 0.016 0.000 1.021 261 E CA -0.065 56.339 56.400 0.007 0.000 0.907 261 E CB 0.598 30.295 29.700 -0.006 0.000 0.974 261 E HN 0.104 nan 8.360 nan 0.000 0.489 262 A N 3.628 126.462 122.820 0.022 0.000 2.401 262 A HA 0.337 4.656 4.320 -0.001 0.000 0.259 262 A C -2.209 175.412 177.584 0.061 0.000 1.103 262 A CA -1.158 50.905 52.037 0.044 0.000 0.789 262 A CB -0.011 19.019 19.000 0.050 0.000 1.035 262 A HN -0.134 nan 8.150 nan 0.000 0.491 263 P HA 0.252 nan 4.420 nan 0.000 0.275 263 P C 0.792 178.145 177.300 0.090 0.000 1.227 263 P CA 1.162 64.309 63.100 0.078 0.000 0.781 263 P CB 1.040 32.786 31.700 0.077 0.000 0.906 264 G N 1.163 110.020 108.800 0.095 0.000 2.155 264 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.257 264 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.257 264 G C -0.141 174.822 174.900 0.106 0.000 0.983 264 G CA 0.210 45.378 45.100 0.113 0.000 0.676 264 G HN 0.726 nan 8.290 nan 0.000 0.528 265 V N 0.349 120.315 119.914 0.088 0.000 2.409 265 V HA 0.682 4.801 4.120 -0.001 0.000 0.290 265 V C -0.016 176.115 176.094 0.061 0.000 1.017 265 V CA -0.369 61.979 62.300 0.079 0.000 0.841 265 V CB 1.530 33.400 31.823 0.077 0.000 1.003 265 V HN 0.414 nan 8.190 nan 0.000 0.426 266 E N 5.341 125.577 120.200 0.061 0.000 2.249 266 E HA 0.528 4.878 4.350 -0.001 0.000 0.280 266 E C -1.186 175.442 176.600 0.047 0.000 1.016 266 E CA -0.538 55.890 56.400 0.046 0.000 0.830 266 E CB 1.924 31.649 29.700 0.041 0.000 1.081 266 E HN 0.606 nan 8.360 nan 0.000 0.395 267 V N 4.211 124.147 119.914 0.037 0.000 2.567 267 V HA 0.322 4.442 4.120 -0.001 0.000 0.289 267 V C -0.303 175.815 176.094 0.040 0.000 1.049 267 V CA -0.602 61.722 62.300 0.040 0.000 0.969 267 V CB 1.579 33.419 31.823 0.028 0.000 0.995 267 V HN 0.539 nan 8.190 nan 0.000 0.471 268 V N 3.394 123.342 119.914 0.057 0.000 2.555 268 V HA 0.455 4.574 4.120 -0.001 0.000 0.283 268 V C -0.625 175.513 176.094 0.073 0.000 1.020 268 V CA -0.296 62.031 62.300 0.046 0.000 0.883 268 V CB 1.500 33.355 31.823 0.053 0.000 1.030 268 V HN 0.954 nan 8.190 nan 0.000 0.448 269 D N 2.918 123.349 120.400 0.051 0.000 3.256 269 D HA 0.143 4.783 4.640 -0.001 0.000 0.332 269 D C -0.427 175.905 176.300 0.053 0.000 1.327 269 D CA -0.162 53.886 54.000 0.079 0.000 0.735 269 D CB 0.852 41.706 40.800 0.090 0.000 1.280 269 D HN 0.451 nan 8.370 nan 0.000 0.572 270 E N 0.988 121.197 120.200 0.014 0.000 2.121 270 E HA 0.277 4.627 4.350 -0.001 0.000 0.255 270 E C -1.860 174.747 176.600 0.013 0.000 0.906 270 E CA -1.983 54.420 56.400 0.005 0.000 0.745 270 E CB 1.827 31.513 29.700 -0.024 0.000 1.155 270 E HN 0.138 nan 8.360 nan 0.000 0.424 271 P HA -0.171 nan 4.420 nan 0.000 0.214 271 P C 0.928 178.267 177.300 0.065 0.000 1.163 271 P CA 1.258 64.419 63.100 0.102 0.000 0.883 271 P CB 0.409 32.160 31.700 0.085 0.000 0.788 272 E N -0.785 119.436 120.200 0.035 0.000 2.273 272 E HA -0.144 4.205 4.350 -0.001 0.000 0.198 272 E C 1.438 178.041 176.600 0.006 0.000 1.002 272 E CA 1.129 57.541 56.400 0.020 0.000 0.828 272 E CB -0.381 29.326 29.700 0.012 0.000 0.747 272 E HN 0.220 nan 8.360 nan 0.000 0.491 273 A N 0.526 123.338 122.820 -0.014 0.000 2.430 273 A HA 0.115 4.434 4.320 -0.001 0.000 0.243 273 A C 0.108 177.636 177.584 -0.094 0.000 1.254 273 A CA -0.326 51.683 52.037 -0.045 0.000 0.914 273 A CB 0.094 19.060 19.000 -0.056 0.000 0.998 273 A HN 0.061 nan 8.150 nan 0.000 0.515 274 K N -0.377 119.981 120.400 -0.070 0.000 3.257 274 K HA -0.178 4.142 4.320 -0.001 0.000 0.270 274 K C -0.130 176.062 176.600 -0.681 0.000 0.984 274 K CA 0.826 57.021 56.287 -0.153 0.000 0.739 274 K CB -1.170 31.319 32.500 -0.020 0.000 1.351 274 K HN 0.631 nan 8.250 nan 0.000 0.463 275 R N 1.850 121.945 120.500 -0.676 0.000 2.358 275 R HA 0.337 4.676 4.340 -0.001 0.000 0.309 275 R C -1.206 174.748 176.300 -0.578 0.000 1.026 275 R CA -0.575 55.166 56.100 -0.599 0.000 0.909 275 R CB 0.598 30.759 30.300 -0.232 0.000 1.153 275 R HN 0.229 nan 8.270 nan 0.000 0.515 276 Y N 0.698 121.014 120.300 0.026 0.000 2.656 276 Y HA 0.534 5.084 4.550 -0.001 0.000 0.334 276 Y C -2.852 173.102 175.900 0.090 0.000 1.179 276 Y CA -3.456 54.676 58.100 0.054 0.000 1.050 276 Y CB 0.075 38.537 38.460 0.003 0.000 1.308 276 Y HN 0.429 nan 8.280 nan 0.000 0.456 277 P HA 0.278 nan 4.420 nan 0.000 0.267 277 P C -0.834 176.688 177.300 0.370 0.000 1.200 277 P CA 0.324 63.625 63.100 0.335 0.000 0.772 277 P CB 0.370 32.291 31.700 0.370 0.000 0.855 278 M N 2.922 122.670 119.600 0.245 0.000 2.322 278 M HA 0.193 4.672 4.480 -0.001 0.000 0.285 278 M C -2.134 174.253 176.300 0.145 0.000 1.119 278 M CA -1.811 53.613 55.300 0.207 0.000 0.953 278 M CB 2.585 35.285 32.600 0.168 0.000 1.701 278 M HN 0.073 nan 8.290 nan 0.000 0.479 279 P HA -0.224 nan 4.420 nan 0.000 0.217 279 P C 1.542 178.891 177.300 0.082 0.000 1.158 279 P CA 1.361 64.524 63.100 0.105 0.000 0.887 279 P CB 0.039 31.801 31.700 0.103 0.000 0.792 280 L N -0.824 120.445 121.223 0.076 0.000 1.971 280 L HA -0.134 4.205 4.340 -0.001 0.000 0.215 280 L C 1.622 178.523 176.870 0.051 0.000 1.072 280 L CA 2.383 57.257 54.840 0.057 0.000 0.758 280 L CB -1.952 40.139 42.059 0.054 0.000 0.889 280 L HN -0.073 nan 8.230 nan 0.000 0.433 281 T N -0.887 113.701 114.554 0.057 0.000 3.419 281 T HA 0.586 4.935 4.350 -0.001 0.000 0.228 281 T C 0.420 175.150 174.700 0.051 0.000 0.939 281 T CA 0.405 62.531 62.100 0.043 0.000 0.992 281 T CB -0.661 68.226 68.868 0.031 0.000 1.186 281 T HN 0.680 nan 8.240 nan 0.000 0.612 282 A N 0.605 123.457 122.820 0.054 0.000 2.642 282 A HA 0.293 4.613 4.320 -0.001 0.000 0.164 282 A C 0.829 178.448 177.584 0.059 0.000 1.594 282 A CA 0.180 52.253 52.037 0.060 0.000 1.137 282 A CB -0.357 18.692 19.000 0.081 0.000 1.353 282 A HN 0.681 nan 8.150 nan 0.000 0.450 283 S N 0.468 116.200 115.700 0.054 0.000 2.494 283 S HA 0.493 4.962 4.470 -0.001 0.000 0.312 283 S C 0.955 175.583 174.600 0.048 0.000 1.121 283 S CA 0.940 59.171 58.200 0.051 0.000 1.068 283 S CB -0.051 63.177 63.200 0.047 0.000 1.141 283 S HN 2.073 nan 8.310 nan 0.000 0.527 284 G N 3.132 111.971 108.800 0.064 0.000 2.370 284 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.174 284 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.174 284 G C -0.110 174.827 174.900 0.062 0.000 1.002 284 G CA -0.609 44.532 45.100 0.068 0.000 0.730 284 G HN 0.669 nan 8.290 nan 0.000 0.497 285 K N -0.568 119.876 120.400 0.072 0.000 2.139 285 K HA 0.521 4.841 4.320 -0.001 0.000 0.243 285 K C 0.220 176.973 176.600 0.254 0.000 0.983 285 K CA -0.943 55.365 56.287 0.035 0.000 0.890 285 K CB 1.121 33.634 32.500 0.022 0.000 1.090 285 K HN 0.056 nan 8.250 nan 0.000 0.445 286 W N 0.515 121.827 121.300 0.019 0.000 3.177 286 W HA 0.159 4.819 4.660 -0.001 0.000 0.309 286 W C 0.010 176.545 176.519 0.026 0.000 1.224 286 W CA -0.390 56.968 57.345 0.021 0.000 1.718 286 W CB -0.313 29.159 29.460 0.021 0.000 1.078 286 W HN 0.559 nan 8.180 nan 0.000 0.618 287 D N -0.574 119.956 120.400 0.217 0.000 2.277 287 D HA 0.301 4.940 4.640 -0.001 0.000 0.250 287 D C -0.423 175.949 176.300 0.120 0.000 1.032 287 D CA -0.316 53.771 54.000 0.146 0.000 0.947 287 D CB 2.848 43.707 40.800 0.098 0.000 1.159 287 D HN -0.363 nan 8.370 nan 0.000 0.460 288 V N 1.364 121.341 119.914 0.107 0.000 2.435 288 V HA 0.289 4.408 4.120 -0.001 0.000 0.290 288 V C -0.664 175.485 176.094 0.092 0.000 1.030 288 V CA -0.474 61.885 62.300 0.099 0.000 0.881 288 V CB 1.471 33.356 31.823 0.102 0.000 0.983 288 V HN 0.448 nan 8.190 nan 0.000 0.445 289 E N 4.302 124.557 120.200 0.093 0.000 2.259 289 E HA 0.508 4.858 4.350 -0.001 0.000 0.281 289 E C -1.125 175.549 176.600 0.123 0.000 1.027 289 E CA -0.298 56.163 56.400 0.102 0.000 0.838 289 E CB 1.980 31.746 29.700 0.110 0.000 1.066 289 E HN 0.517 nan 8.360 nan 0.000 0.401 290 V N 2.350 122.336 119.914 0.121 0.000 2.604 290 V HA 0.812 4.932 4.120 -0.001 0.000 0.305 290 V C 0.317 176.510 176.094 0.165 0.000 1.043 290 V CA -0.313 62.073 62.300 0.143 0.000 0.888 290 V CB 1.856 33.710 31.823 0.052 0.000 0.995 290 V HN 0.851 nan 8.190 nan 0.000 0.429 291 G N 2.632 111.583 108.800 0.253 0.000 2.488 291 G HA2 0.551 4.510 3.960 -0.001 0.000 0.301 291 G HA3 0.551 4.510 3.960 -0.001 0.000 0.301 291 G C -0.533 174.554 174.900 0.311 0.000 1.339 291 G CA -0.683 44.564 45.100 0.245 0.000 0.803 291 G HN 0.406 nan 8.290 nan 0.000 0.482 292 R N -1.751 118.899 120.500 0.249 0.000 3.878 292 R HA -0.182 4.157 4.340 -0.001 0.000 0.330 292 R C 0.739 177.175 176.300 0.225 0.000 1.186 292 R CA 1.000 57.226 56.100 0.210 0.000 0.885 292 R CB -2.598 27.818 30.300 0.193 0.000 1.377 292 R HN 1.379 nan 8.270 nan 0.000 0.523 293 I N 0.217 120.920 120.570 0.222 0.000 2.664 293 I HA 0.172 4.342 4.170 -0.001 0.000 0.284 293 I C 0.819 177.028 176.117 0.154 0.000 1.154 293 I CA 0.343 61.775 61.300 0.220 0.000 1.402 293 I CB 0.352 38.432 38.000 0.133 0.000 1.395 293 I HN 0.184 nan 8.210 nan 0.000 0.545 294 R N 3.551 124.151 120.500 0.167 0.000 2.764 294 R HA 0.533 4.873 4.340 -0.001 0.000 0.270 294 R C -1.076 175.289 176.300 0.109 0.000 1.014 294 R CA -1.215 54.952 56.100 0.112 0.000 0.904 294 R CB 0.976 31.336 30.300 0.099 0.000 1.236 294 R HN 0.565 nan 8.270 nan 0.000 0.466 295 K N 1.820 122.265 120.400 0.075 0.000 2.378 295 K HA 0.101 4.421 4.320 -0.001 0.000 0.288 295 K C -0.439 176.225 176.600 0.107 0.000 1.057 295 K CA -0.218 56.113 56.287 0.074 0.000 0.971 295 K CB 0.647 33.174 32.500 0.045 0.000 0.975 295 K HN 0.683 nan 8.250 nan 0.000 0.475 296 S N 4.294 120.090 115.700 0.160 0.000 2.564 296 S HA 0.102 4.572 4.470 -0.001 0.000 0.278 296 S C 0.813 175.521 174.600 0.180 0.000 1.333 296 S CA -0.896 57.430 58.200 0.210 0.000 1.048 296 S CB 0.957 64.392 63.200 0.392 0.000 0.900 296 S HN 0.557 nan 8.310 nan 0.000 0.505 297 L N 1.730 123.016 121.223 0.105 0.000 2.529 297 L HA 0.276 4.615 4.340 -0.001 0.000 0.223 297 L C 2.417 179.289 176.870 0.004 0.000 1.113 297 L CA 0.960 55.833 54.840 0.054 0.000 0.861 297 L CB -1.977 40.095 42.059 0.022 0.000 1.012 297 L HN 0.958 nan 8.230 nan 0.000 0.461 298 A N -0.162 122.618 122.820 -0.067 0.000 1.855 298 A HA -0.042 4.277 4.320 -0.001 0.000 0.215 298 A C 0.782 178.184 177.584 -0.304 0.000 1.191 298 A CA 1.095 52.931 52.037 -0.336 0.000 0.613 298 A CB -0.350 18.195 19.000 -0.759 0.000 0.829 298 A HN 0.219 nan 8.150 nan 0.000 0.442 299 F N -2.668 117.298 119.950 0.026 0.000 2.557 299 F HA 0.616 5.142 4.527 -0.001 0.000 0.336 299 F C 1.209 177.029 175.800 0.034 0.000 1.058 299 F CA -1.701 56.317 58.000 0.030 0.000 0.988 299 F CB 0.205 39.228 39.000 0.038 0.000 1.275 299 F HN -0.030 nan 8.300 nan 0.000 0.488 300 E N 0.789 121.142 120.200 0.255 0.000 2.017 300 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 300 E C 0.072 176.743 176.600 0.118 0.000 0.997 300 E CA 1.423 57.909 56.400 0.144 0.000 0.804 300 E CB -0.168 29.597 29.700 0.107 0.000 0.757 300 E HN 0.631 nan 8.360 nan 0.000 0.448 301 N N 0.217 118.978 118.700 0.100 0.000 2.851 301 N HA 0.311 5.050 4.740 -0.001 0.000 0.248 301 N C -0.976 174.541 175.510 0.013 0.000 1.221 301 N CA -0.053 53.027 53.050 0.050 0.000 0.847 301 N CB 0.865 39.378 38.487 0.043 0.000 1.150 301 N HN 0.104 nan 8.380 nan 0.000 0.507 302 G N 0.662 109.470 108.800 0.013 0.000 2.733 302 G HA2 0.731 4.691 3.960 -0.001 0.000 0.288 302 G HA3 0.731 4.691 3.960 -0.001 0.000 0.288 302 G C -1.629 173.312 174.900 0.069 0.000 1.373 302 G CA -0.544 44.492 45.100 -0.107 0.000 0.895 302 G HN 0.312 nan 8.290 nan 0.000 0.479 303 L N 0.090 121.402 121.223 0.148 0.000 2.431 303 L HA 0.469 4.809 4.340 -0.001 0.000 0.266 303 L C -1.501 175.548 176.870 0.299 0.000 0.978 303 L CA -0.799 54.193 54.840 0.253 0.000 0.822 303 L CB 2.803 45.038 42.059 0.293 0.000 1.310 303 L HN 0.412 nan 8.230 nan 0.000 0.409 304 D N 2.008 122.568 120.400 0.266 0.000 2.498 304 D HA 0.727 5.367 4.640 -0.001 0.000 0.247 304 D C -1.116 175.338 176.300 0.256 0.000 1.070 304 D CA 0.170 54.240 54.000 0.116 0.000 0.842 304 D CB 1.883 42.752 40.800 0.115 0.000 1.361 304 D HN 0.211 nan 8.370 nan 0.000 0.484 305 F N -0.198 119.859 119.950 0.178 0.000 2.745 305 F HA 0.667 5.193 4.527 -0.001 0.000 0.316 305 F C -1.633 174.317 175.800 0.251 0.000 1.155 305 F CA -1.426 56.689 58.000 0.191 0.000 0.937 305 F CB 0.883 39.982 39.000 0.164 0.000 1.361 305 F HN 0.155 nan 8.300 nan 0.000 0.472 306 F N 1.317 121.447 119.950 0.301 0.000 2.508 306 F HA 0.820 5.346 4.527 -0.001 0.000 0.325 306 F C -1.099 174.854 175.800 0.254 0.000 1.090 306 F CA -1.380 56.719 58.000 0.164 0.000 0.945 306 F CB 1.985 41.030 39.000 0.075 0.000 1.156 306 F HN 0.408 nan 8.300 nan 0.000 0.463 307 V N 5.248 124.984 119.914 -0.297 0.000 2.709 307 V HA 0.688 4.808 4.120 -0.001 0.000 0.308 307 V C -1.179 174.791 176.094 -0.207 0.000 1.062 307 V CA -0.859 61.400 62.300 -0.068 0.000 0.901 307 V CB 1.946 33.827 31.823 0.096 0.000 1.003 307 V HN 0.544 nan 8.190 nan 0.000 0.425 308 V N 2.761 122.660 119.914 -0.026 0.000 2.668 308 V HA 0.941 5.060 4.120 -0.001 0.000 0.304 308 V C 0.213 176.347 176.094 0.066 0.000 1.071 308 V CA -0.109 62.197 62.300 0.010 0.000 0.894 308 V CB 1.928 33.794 31.823 0.071 0.000 1.008 308 V HN 1.078 nan 8.190 nan 0.000 0.425 309 G N 1.888 110.734 108.800 0.076 0.000 2.696 309 G HA2 0.570 4.529 3.960 -0.001 0.000 0.295 309 G HA3 0.570 4.529 3.960 -0.001 0.000 0.295 309 G C -1.841 173.092 174.900 0.055 0.000 1.398 309 G CA -0.630 44.516 45.100 0.077 0.000 0.920 309 G HN 0.668 nan 8.290 nan 0.000 0.492 310 D N 0.217 120.644 120.400 0.046 0.000 2.343 310 D HA 0.164 4.803 4.640 -0.001 0.000 0.255 310 D C 1.448 177.715 176.300 -0.056 0.000 1.187 310 D CA -0.267 53.739 54.000 0.010 0.000 0.875 310 D CB 1.257 42.090 40.800 0.054 0.000 1.136 310 D HN 0.269 nan 8.370 nan 0.000 0.469 311 Q N 3.773 123.464 119.800 -0.181 0.000 1.975 311 Q HA -0.157 4.182 4.340 -0.001 0.000 0.205 311 Q C 1.876 177.796 176.000 -0.133 0.000 0.990 311 Q CA 1.436 57.063 55.803 -0.294 0.000 0.845 311 Q CB -0.318 28.090 28.738 -0.551 0.000 0.913 311 Q HN 0.722 nan 8.270 nan 0.000 0.420 312 L N 0.552 121.720 121.223 -0.091 0.000 2.189 312 L HA -0.221 4.118 4.340 -0.001 0.000 0.214 312 L C 2.457 179.310 176.870 -0.028 0.000 1.097 312 L CA 0.785 55.598 54.840 -0.045 0.000 0.764 312 L CB -0.216 41.832 42.059 -0.020 0.000 0.900 312 L HN 0.278 nan 8.230 nan 0.000 0.436 313 L N -1.087 120.129 121.223 -0.011 0.000 2.162 313 L HA -0.059 4.280 4.340 -0.001 0.000 0.205 313 L C 1.125 177.973 176.870 -0.036 0.000 1.086 313 L CA 0.519 55.356 54.840 -0.005 0.000 0.778 313 L CB -0.211 41.895 42.059 0.077 0.000 0.928 313 L HN 0.053 nan 8.230 nan 0.000 0.446 314 K N 1.446 121.832 120.400 -0.023 0.000 3.006 314 K HA 0.252 4.571 4.320 -0.001 0.000 0.262 314 K C 0.440 177.019 176.600 -0.034 0.000 1.289 314 K CA 0.146 56.419 56.287 -0.023 0.000 1.245 314 K CB 0.275 32.776 32.500 0.001 0.000 1.614 314 K HN 0.281 nan 8.250 nan 0.000 0.322 315 G N -0.576 108.196 108.800 -0.047 0.000 2.861 315 G HA2 0.079 4.039 3.960 -0.001 0.000 0.140 315 G HA3 0.079 4.039 3.960 -0.001 0.000 0.140 315 G C 1.054 175.916 174.900 -0.064 0.000 1.440 315 G CA 0.264 45.336 45.100 -0.046 0.000 0.907 315 G HN 0.277 nan 8.290 nan 0.000 0.686 316 A N 1.194 123.970 122.820 -0.073 0.000 1.851 316 A HA 0.284 4.604 4.320 -0.001 0.000 0.216 316 A C 2.793 180.295 177.584 -0.137 0.000 1.195 316 A CA 3.239 55.216 52.037 -0.100 0.000 0.622 316 A CB -1.209 17.738 19.000 -0.089 0.000 0.831 316 A HN 1.374 nan 8.150 nan 0.000 0.444 317 A N -0.561 122.161 122.820 -0.163 0.000 1.873 317 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 317 A C 2.223 179.699 177.584 -0.180 0.000 1.193 317 A CA 1.859 53.747 52.037 -0.248 0.000 0.629 317 A CB -0.798 18.017 19.000 -0.308 0.000 0.826 317 A HN 0.835 nan 8.150 nan 0.000 0.447 318 L N -0.385 120.769 121.223 -0.114 0.000 2.362 318 L HA -0.126 4.213 4.340 -0.001 0.000 0.219 318 L C 1.810 178.633 176.870 -0.079 0.000 1.134 318 L CA 1.397 56.189 54.840 -0.080 0.000 0.807 318 L CB -0.278 41.751 42.059 -0.049 0.000 0.927 318 L HN 0.345 nan 8.230 nan 0.000 0.447 319 N N -0.085 118.559 118.700 -0.092 0.000 2.251 319 N HA 0.026 4.765 4.740 -0.001 0.000 0.181 319 N C 1.619 177.078 175.510 -0.086 0.000 1.019 319 N CA 1.232 54.228 53.050 -0.089 0.000 0.862 319 N CB -0.072 38.356 38.487 -0.098 0.000 0.992 319 N HN 0.416 nan 8.380 nan 0.000 0.429 320 A N 0.365 123.118 122.820 -0.112 0.000 2.238 320 A HA 0.112 4.432 4.320 -0.001 0.000 0.208 320 A C 1.991 179.589 177.584 0.022 0.000 1.177 320 A CA 0.251 52.239 52.037 -0.082 0.000 0.804 320 A CB -0.083 18.814 19.000 -0.172 0.000 0.823 320 A HN 0.125 nan 8.150 nan 0.000 0.482 321 V N -1.023 118.871 119.914 -0.034 0.000 3.125 321 V HA -0.093 4.027 4.120 -0.001 0.000 0.249 321 V C 2.067 178.171 176.094 0.017 0.000 1.113 321 V CA 1.532 63.820 62.300 -0.019 0.000 1.106 321 V CB -0.230 31.552 31.823 -0.068 0.000 0.768 321 V HN 0.658 nan 8.190 nan 0.000 0.468 322 Q N -0.321 119.477 119.800 -0.003 0.000 2.079 322 Q HA -0.147 4.192 4.340 -0.001 0.000 0.200 322 Q C 2.077 178.100 176.000 0.039 0.000 0.974 322 Q CA 1.810 57.602 55.803 -0.018 0.000 0.840 322 Q CB -0.088 28.613 28.738 -0.062 0.000 0.898 322 Q HN 0.560 nan 8.270 nan 0.000 0.430 323 I N 0.827 121.467 120.570 0.117 0.000 2.315 323 I HA -0.195 3.975 4.170 -0.001 0.000 0.248 323 I C 2.278 178.645 176.117 0.417 0.000 1.117 323 I CA 1.134 62.602 61.300 0.280 0.000 1.404 323 I CB -0.965 37.287 38.000 0.420 0.000 1.071 323 I HN 0.080 nan 8.210 nan 0.000 0.419 324 A N 0.248 123.233 122.820 0.274 0.000 1.948 324 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 324 A C 2.092 179.807 177.584 0.218 0.000 1.177 324 A CA 1.731 53.840 52.037 0.121 0.000 0.636 324 A CB -0.480 18.536 19.000 0.026 0.000 0.815 324 A HN 0.415 nan 8.150 nan 0.000 0.449 325 E N -0.492 119.826 120.200 0.197 0.000 2.435 325 E HA -0.075 4.275 4.350 -0.001 0.000 0.195 325 E C 1.618 178.395 176.600 0.295 0.000 1.029 325 E CA 1.078 57.611 56.400 0.222 0.000 0.865 325 E CB -0.205 29.573 29.700 0.130 0.000 0.833 325 E HN 0.933 nan 8.360 nan 0.000 0.510 326 E N -0.541 119.805 120.200 0.243 0.000 2.427 326 E HA -0.123 4.226 4.350 -0.001 0.000 0.196 326 E C 1.223 177.950 176.600 0.212 0.000 1.028 326 E CA 0.630 57.134 56.400 0.174 0.000 0.864 326 E CB -0.131 29.611 29.700 0.070 0.000 0.813 326 E HN 0.154 nan 8.360 nan 0.000 0.514 327 W N 0.268 121.638 121.300 0.117 0.000 2.644 327 W HA 0.309 4.968 4.660 -0.001 0.000 0.279 327 W C 0.681 177.249 176.519 0.081 0.000 1.164 327 W CA -0.272 57.113 57.345 0.066 0.000 1.457 327 W CB -0.190 29.258 29.460 -0.020 0.000 1.087 327 W HN -0.033 nan 8.180 nan 0.000 0.573 328 L N 0.000 121.432 121.223 0.348 0.000 2.949 328 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 328 L CA 0.000 54.966 54.840 0.210 0.000 0.813 328 L CB 0.000 42.169 42.059 0.184 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502