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 3bwi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPFVNKQFNY KDPVNGVDIA YIKIPNAGQM QPVKAFKIHN KIWVIPERDT DATA SEQUENCE FTNPEEGDLN PPPEAKQVPV SYYDSTYLST DNEKDNYLKG VTKLFERIYS DATA SEQUENCE TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DGSYRSEELN DATA SEQUENCE LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DFTFGFEESL DATA SEQUENCE EVDTNPLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN RVFKVNTNAY DATA SEQUENCE YEMSGLEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF KDIASTLNKA DATA SEQUENCE KSIVGTTASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK LYKMLTEIYT DATA SEQUENCE EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF NLRNTNLAAN DATA SEQUENCE FNGQNTEINN MNFTKLKNFT GLF 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 0.000 176.458 176.300 0.263 0.000 1.140 1 M CA 0.000 55.402 55.300 0.170 0.000 0.988 1 M CB 0.000 32.682 32.600 0.136 0.000 1.302 2 P HA 0.148 nan 4.420 nan 0.000 0.269 2 P C 0.500 177.890 177.300 0.150 0.000 1.215 2 P CA -0.051 63.175 63.100 0.209 0.000 0.780 2 P CB 0.300 32.067 31.700 0.112 0.000 0.898 3 F N 2.124 122.022 119.950 -0.088 0.000 2.186 3 F HA -0.069 4.460 4.527 0.003 0.000 0.299 3 F C 0.733 176.468 175.800 -0.110 0.000 1.090 3 F CA 1.050 58.804 58.000 -0.411 0.000 1.307 3 F CB 0.253 38.883 39.000 -0.617 0.000 1.019 3 F HN -0.023 nan 8.300 nan 0.000 0.489 4 V N 1.995 121.903 119.914 -0.011 0.000 2.313 4 V HA 0.161 4.282 4.120 0.003 0.000 0.278 4 V C 0.682 176.715 176.094 -0.103 0.000 1.017 4 V CA -0.687 61.563 62.300 -0.083 0.000 0.823 4 V CB 0.886 32.715 31.823 0.009 0.000 1.010 4 V HN 0.167 nan 8.190 nan 0.000 0.443 5 N N 3.157 121.760 118.700 -0.162 0.000 2.453 5 N HA 0.001 4.742 4.740 0.003 0.000 0.183 5 N C 0.427 175.806 175.510 -0.217 0.000 1.041 5 N CA 0.845 53.800 53.050 -0.158 0.000 0.900 5 N CB 0.335 38.725 38.487 -0.162 0.000 0.961 5 N HN 0.609 nan 8.380 nan 0.000 0.443 6 K N 0.598 120.784 120.400 -0.357 0.000 2.371 6 K HA 0.277 4.599 4.320 0.003 0.000 0.251 6 K C -0.577 175.683 176.600 -0.568 0.000 0.934 6 K CA -0.605 55.363 56.287 -0.531 0.000 0.798 6 K CB 1.763 33.761 32.500 -0.836 0.000 1.204 6 K HN -0.162 nan 8.250 nan 0.000 0.427 7 Q N 2.879 122.463 119.800 -0.360 0.000 2.835 7 Q HA 0.174 4.516 4.340 0.003 0.000 0.235 7 Q C -0.553 175.354 176.000 -0.155 0.000 1.313 7 Q CA -0.123 55.563 55.803 -0.195 0.000 1.053 7 Q CB -0.403 28.280 28.738 -0.091 0.000 1.443 7 Q HN 0.362 nan 8.270 nan 0.000 0.576 8 F N 1.392 121.323 119.950 -0.033 0.000 2.628 8 F HA -0.047 4.482 4.527 0.003 0.000 0.362 8 F C 1.166 176.926 175.800 -0.067 0.000 1.148 8 F CA 0.642 58.621 58.000 -0.035 0.000 1.352 8 F CB 0.328 39.276 39.000 -0.087 0.000 1.081 8 F HN 0.186 nan 8.300 nan 0.000 0.605 9 N N 1.639 120.463 118.700 0.206 0.000 2.284 9 N HA 0.059 4.801 4.740 0.003 0.000 0.300 9 N C 0.417 176.016 175.510 0.149 0.000 1.047 9 N CA -0.629 52.498 53.050 0.128 0.000 0.821 9 N CB 1.219 39.777 38.487 0.119 0.000 1.337 9 N HN 0.622 nan 8.380 nan 0.000 0.482 10 Y N 2.482 122.784 120.300 0.003 0.000 2.207 10 Y HA -0.132 4.420 4.550 0.002 0.000 0.287 10 Y C 1.448 177.500 175.900 0.254 0.000 1.156 10 Y CA 1.889 60.044 58.100 0.092 0.000 1.182 10 Y CB 0.260 38.752 38.460 0.053 0.000 0.979 10 Y HN 0.443 nan 8.280 nan 0.000 0.521 11 K N 0.339 120.819 120.400 0.133 0.000 2.487 11 K HA -0.013 4.308 4.320 0.003 0.000 0.192 11 K C -0.210 176.417 176.600 0.045 0.000 1.027 11 K CA 0.114 56.435 56.287 0.057 0.000 1.054 11 K CB -0.053 32.515 32.500 0.113 0.000 0.824 11 K HN 0.196 nan 8.250 nan 0.000 0.510 12 D N 3.236 123.696 120.400 0.100 0.000 2.488 12 D HA -0.004 4.638 4.640 0.003 0.000 0.238 12 D C -2.173 174.143 176.300 0.027 0.000 1.138 12 D CA -1.258 52.804 54.000 0.103 0.000 0.873 12 D CB 0.490 41.416 40.800 0.210 0.000 1.183 12 D HN 0.088 nan 8.370 nan 0.000 0.458 13 P HA -0.033 nan 4.420 nan 0.000 0.268 13 P C -0.024 177.246 177.300 -0.051 0.000 1.205 13 P CA -0.421 62.671 63.100 -0.014 0.000 0.771 13 P CB 0.567 32.270 31.700 0.006 0.000 0.858 14 V N 0.628 120.490 119.914 -0.086 0.000 2.872 14 V HA 0.112 4.234 4.120 0.003 0.000 0.307 14 V C 0.993 177.050 176.094 -0.062 0.000 1.072 14 V CA 0.226 62.449 62.300 -0.129 0.000 1.148 14 V CB -0.259 31.495 31.823 -0.115 0.000 0.954 14 V HN 0.725 nan 8.190 nan 0.000 0.490 15 N N 1.243 119.903 118.700 -0.067 0.000 2.143 15 N HA 0.318 5.060 4.740 0.003 0.000 0.222 15 N C 1.152 176.646 175.510 -0.027 0.000 1.264 15 N CA 0.340 53.370 53.050 -0.033 0.000 0.897 15 N CB 0.804 39.279 38.487 -0.019 0.000 1.092 15 N HN 1.631 nan 8.380 nan 0.000 0.516 16 G N -0.556 108.224 108.800 -0.033 0.000 2.168 16 G HA2 -0.303 3.659 3.960 0.003 0.000 0.263 16 G HA3 -0.303 3.659 3.960 0.003 0.000 0.263 16 G C 0.474 175.389 174.900 0.026 0.000 0.977 16 G CA 0.906 46.000 45.100 -0.010 0.000 0.659 16 G HN 0.286 nan 8.290 nan 0.000 0.533 17 V N 0.288 120.213 119.914 0.019 0.000 3.240 17 V HA 0.213 4.334 4.120 0.003 0.000 0.218 17 V C 1.854 177.949 176.094 0.001 0.000 1.190 17 V CA 1.675 63.992 62.300 0.030 0.000 1.280 17 V CB 0.164 31.983 31.823 -0.006 0.000 1.244 17 V HN 0.403 nan 8.190 nan 0.000 0.512 18 D N -0.553 119.787 120.400 -0.100 0.000 2.433 18 D HA 0.209 4.851 4.640 0.003 0.000 0.211 18 D C 0.223 176.295 176.300 -0.380 0.000 1.114 18 D CA 0.247 54.064 54.000 -0.306 0.000 0.837 18 D CB 0.532 41.228 40.800 -0.174 0.000 0.984 18 D HN 0.430 nan 8.370 nan 0.000 0.505 19 I N 0.939 121.355 120.570 -0.257 0.000 2.476 19 I HA 0.657 4.829 4.170 0.003 0.000 0.281 19 I C -0.779 175.139 176.117 -0.333 0.000 1.040 19 I CA -0.685 60.330 61.300 -0.474 0.000 1.094 19 I CB 1.766 39.552 38.000 -0.356 0.000 1.219 19 I HN 0.059 nan 8.210 nan 0.000 0.450 20 A N 4.658 127.272 122.820 -0.344 0.000 2.599 20 A HA 0.736 5.058 4.320 0.003 0.000 0.290 20 A C -2.038 175.332 177.584 -0.357 0.000 1.101 20 A CA -0.495 51.396 52.037 -0.244 0.000 0.674 20 A CB 1.110 20.095 19.000 -0.024 0.000 1.277 20 A HN 0.435 nan 8.150 nan 0.000 0.419 21 Y N 0.649 120.867 120.300 -0.136 0.000 2.313 21 Y HA 0.571 5.123 4.550 0.003 0.000 0.332 21 Y C 0.714 176.548 175.900 -0.110 0.000 1.071 21 Y CA 0.369 58.397 58.100 -0.120 0.000 1.169 21 Y CB 1.075 39.469 38.460 -0.111 0.000 1.192 21 Y HN 0.686 nan 8.280 nan 0.000 0.487 22 I N -0.383 120.197 120.570 0.016 0.000 3.145 22 I HA 0.735 4.906 4.170 0.003 0.000 0.313 22 I C -1.483 174.624 176.117 -0.017 0.000 1.122 22 I CA -1.384 59.896 61.300 -0.033 0.000 0.987 22 I CB 2.865 40.715 38.000 -0.250 0.000 1.236 22 I HN 0.322 nan 8.210 nan 0.000 0.453 23 K N 3.068 123.447 120.400 -0.035 0.000 2.422 23 K HA 0.612 4.934 4.320 0.003 0.000 0.251 23 K C -1.081 175.444 176.600 -0.125 0.000 0.933 23 K CA -0.721 55.502 56.287 -0.107 0.000 0.798 23 K CB 3.014 35.431 32.500 -0.138 0.000 1.238 23 K HN 0.714 nan 8.250 nan 0.000 0.428 24 I N -0.629 119.872 120.570 -0.115 0.000 2.577 24 I HA 0.478 4.650 4.170 0.003 0.000 0.305 24 I C -2.112 173.904 176.117 -0.168 0.000 0.986 24 I CA -2.564 58.712 61.300 -0.041 0.000 1.189 24 I CB 1.587 39.659 38.000 0.120 0.000 1.355 24 I HN 0.393 nan 8.210 nan 0.000 0.476 25 P HA 0.078 nan 4.420 nan 0.000 0.231 25 P C -0.612 176.117 177.300 -0.951 0.000 1.756 25 P CA -0.128 62.679 63.100 -0.488 0.000 0.990 25 P CB -0.683 30.777 31.700 -0.400 0.000 1.973 26 N N 0.779 119.121 118.700 -0.596 0.000 2.434 26 N HA 0.129 4.871 4.740 0.003 0.000 0.196 26 N C 1.014 176.376 175.510 -0.247 0.000 1.183 26 N CA 0.167 52.959 53.050 -0.429 0.000 0.849 26 N CB -0.609 37.891 38.487 0.022 0.000 0.992 26 N HN 0.185 nan 8.380 nan 0.000 0.460 27 A N -2.627 120.021 122.820 -0.285 0.000 2.861 27 A HA -0.014 4.307 4.320 0.003 0.000 0.261 27 A C 0.746 178.270 177.584 -0.099 0.000 1.351 27 A CA 1.042 52.977 52.037 -0.170 0.000 0.904 27 A CB -1.849 17.073 19.000 -0.130 0.000 1.076 27 A HN 0.886 nan 8.150 nan 0.000 0.729 28 G N -2.112 106.635 108.800 -0.088 0.000 2.921 28 G HA2 0.607 4.568 3.960 0.003 0.000 0.291 28 G HA3 0.607 4.568 3.960 0.003 0.000 0.291 28 G C -0.972 173.901 174.900 -0.045 0.000 1.370 28 G CA -0.333 44.740 45.100 -0.044 0.000 0.847 28 G HN 0.372 nan 8.290 nan 0.000 0.532 29 Q N -0.244 119.545 119.800 -0.018 0.000 2.214 29 Q HA 0.687 5.029 4.340 0.003 0.000 0.251 29 Q C 0.083 176.099 176.000 0.028 0.000 0.936 29 Q CA -0.366 55.427 55.803 -0.017 0.000 0.894 29 Q CB 1.914 30.643 28.738 -0.014 0.000 1.252 29 Q HN 0.827 nan 8.270 nan 0.000 0.448 30 M N -0.954 118.657 119.600 0.019 0.000 2.562 30 M HA 0.382 4.863 4.480 0.003 0.000 0.281 30 M C -1.317 174.999 176.300 0.026 0.000 1.195 30 M CA -1.003 54.338 55.300 0.069 0.000 0.888 30 M CB 1.818 34.470 32.600 0.087 0.000 1.731 30 M HN 0.106 nan 8.290 nan 0.000 0.493 31 Q N 2.722 122.559 119.800 0.061 0.000 2.327 31 Q HA 0.497 4.839 4.340 0.003 0.000 0.254 31 Q C -2.391 173.612 176.000 0.004 0.000 0.952 31 Q CA -1.235 54.590 55.803 0.036 0.000 0.884 31 Q CB 0.978 29.751 28.738 0.058 0.000 1.224 31 Q HN 0.460 nan 8.270 nan 0.000 0.422 32 P HA 0.017 nan 4.420 nan 0.000 0.269 32 P C -0.479 176.903 177.300 0.136 0.000 1.209 32 P CA -0.022 63.115 63.100 0.062 0.000 0.776 32 P CB 0.602 32.374 31.700 0.120 0.000 0.876 33 V N -0.631 119.340 119.914 0.095 0.000 2.715 33 V HA 0.509 4.631 4.120 0.003 0.000 0.310 33 V C 0.109 176.240 176.094 0.062 0.000 1.054 33 V CA -1.393 60.985 62.300 0.129 0.000 0.928 33 V CB 1.661 33.452 31.823 -0.053 0.000 1.007 33 V HN 0.417 nan 8.190 nan 0.000 0.437 34 K N 2.153 122.524 120.400 -0.048 0.000 2.379 34 K HA 0.672 4.993 4.320 0.003 0.000 0.284 34 K C -0.148 176.334 176.600 -0.197 0.000 1.044 34 K CA 0.351 56.348 56.287 -0.484 0.000 0.974 34 K CB 0.750 32.921 32.500 -0.548 0.000 0.962 34 K HN 1.192 nan 8.250 nan 0.000 0.474 35 A N 4.139 126.756 122.820 -0.338 0.000 2.469 35 A HA 0.747 5.068 4.320 0.003 0.000 0.299 35 A C -1.563 175.829 177.584 -0.321 0.000 1.098 35 A CA -0.793 51.226 52.037 -0.029 0.000 0.737 35 A CB 0.779 19.867 19.000 0.146 0.000 1.312 35 A HN 0.630 nan 8.150 nan 0.000 0.414 36 F N 0.538 120.514 119.950 0.042 0.000 2.518 36 F HA 0.462 4.991 4.527 0.003 0.000 0.323 36 F C 0.331 175.791 175.800 -0.566 0.000 1.129 36 F CA -0.485 57.254 58.000 -0.435 0.000 0.920 36 F CB 2.354 40.941 39.000 -0.688 0.000 1.160 36 F HN 0.537 nan 8.300 nan 0.000 0.440 37 K N 4.969 124.798 120.400 -0.953 0.000 2.263 37 K HA 0.331 4.653 4.320 0.003 0.000 0.282 37 K C 0.842 177.144 176.600 -0.497 0.000 1.089 37 K CA -0.210 55.343 56.287 -1.223 0.000 0.907 37 K CB 0.412 31.863 32.500 -1.749 0.000 1.148 37 K HN 0.876 nan 8.250 nan 0.000 0.470 38 I N 0.423 120.816 120.570 -0.295 0.000 3.419 38 I HA 0.165 4.337 4.170 0.003 0.000 0.286 38 I C 0.513 176.525 176.117 -0.175 0.000 1.268 38 I CA 0.033 61.301 61.300 -0.053 0.000 1.414 38 I CB -0.027 37.928 38.000 -0.076 0.000 1.074 38 I HN 0.510 nan 8.210 nan 0.000 0.457 39 H N 1.273 120.091 119.070 -0.420 0.000 2.987 39 H HA 0.228 4.786 4.556 0.003 0.000 0.316 39 H C -1.253 173.849 175.328 -0.376 0.000 1.380 39 H CA -0.846 54.884 56.048 -0.530 0.000 1.160 39 H CB 1.493 30.683 29.762 -0.953 0.000 1.865 39 H HN 0.056 nan 8.280 nan 0.000 0.521 40 N N 2.460 120.832 118.700 -0.547 0.000 2.359 40 N HA -0.058 4.684 4.740 0.003 0.000 0.261 40 N C 0.165 175.688 175.510 0.021 0.000 1.267 40 N CA 1.062 53.976 53.050 -0.226 0.000 0.864 40 N CB 0.240 38.577 38.487 -0.250 0.000 1.063 40 N HN 0.602 nan 8.380 nan 0.000 0.474 41 K N 0.908 121.330 120.400 0.037 0.000 3.547 41 K HA -0.195 4.127 4.320 0.003 0.000 0.309 41 K C -0.628 176.070 176.600 0.165 0.000 1.324 41 K CA 0.929 57.297 56.287 0.134 0.000 0.988 41 K CB -2.091 30.486 32.500 0.128 0.000 1.261 41 K HN 0.621 nan 8.250 nan 0.000 0.444 42 I N 0.129 120.741 120.570 0.071 0.000 2.447 42 I HA 0.363 4.534 4.170 0.003 0.000 0.287 42 I C -0.348 175.761 176.117 -0.013 0.000 1.023 42 I CA -0.745 60.597 61.300 0.070 0.000 1.083 42 I CB 1.111 39.103 38.000 -0.013 0.000 1.245 42 I HN -0.085 nan 8.210 nan 0.000 0.434 43 W N 5.043 126.327 121.300 -0.028 0.000 2.719 43 W HA 0.713 5.375 4.660 0.003 0.000 0.352 43 W C -0.847 175.699 176.519 0.046 0.000 1.085 43 W CA -0.725 56.614 57.345 -0.009 0.000 1.187 43 W CB 1.686 31.138 29.460 -0.013 0.000 1.417 43 W HN -0.027 nan 8.180 nan 0.000 0.557 44 V N 3.805 123.930 119.914 0.352 0.000 2.531 44 V HA 0.451 4.573 4.120 0.003 0.000 0.301 44 V C -0.496 175.847 176.094 0.415 0.000 1.034 44 V CA -0.971 61.540 62.300 0.351 0.000 0.865 44 V CB 1.510 33.507 31.823 0.289 0.000 0.995 44 V HN 0.349 nan 8.190 nan 0.000 0.424 45 I N 6.458 127.253 120.570 0.375 0.000 2.405 45 I HA 0.336 4.508 4.170 0.003 0.000 0.280 45 I C -2.330 173.914 176.117 0.212 0.000 1.027 45 I CA -1.824 59.663 61.300 0.311 0.000 1.161 45 I CB 2.236 40.387 38.000 0.251 0.000 1.300 45 I HN 0.435 nan 8.210 nan 0.000 0.463 46 P HA 0.104 nan 4.420 nan 0.000 0.232 46 P C -0.697 176.462 177.300 -0.235 0.000 1.738 46 P CA 0.393 63.382 63.100 -0.184 0.000 0.948 46 P CB -0.018 31.688 31.700 0.010 0.000 1.943 47 E N 0.782 120.891 120.200 -0.151 0.000 2.367 47 E HA 0.345 4.697 4.350 0.003 0.000 0.273 47 E C -0.017 176.560 176.600 -0.038 0.000 0.903 47 E CA -0.957 55.424 56.400 -0.031 0.000 0.764 47 E CB 1.701 31.547 29.700 0.242 0.000 1.252 47 E HN 0.041 nan 8.360 nan 0.000 0.446 48 R N 1.165 121.632 120.500 -0.055 0.000 2.590 48 R HA 0.068 4.410 4.340 0.003 0.000 0.274 48 R C -0.089 176.199 176.300 -0.020 0.000 1.061 48 R CA -0.211 55.870 56.100 -0.032 0.000 1.081 48 R CB 0.057 30.329 30.300 -0.046 0.000 0.984 48 R HN 0.421 nan 8.270 nan 0.000 0.448 49 D N 1.617 122.031 120.400 0.023 0.000 2.435 49 D HA 0.009 4.650 4.640 0.003 0.000 0.230 49 D C 0.313 176.510 176.300 -0.172 0.000 1.215 49 D CA 0.036 54.045 54.000 0.014 0.000 0.947 49 D CB 0.347 41.219 40.800 0.120 0.000 1.048 49 D HN 0.502 nan 8.370 nan 0.000 0.512 50 T N 0.143 114.353 114.554 -0.574 0.000 3.174 50 T HA 0.174 4.526 4.350 0.003 0.000 0.269 50 T C 0.892 175.217 174.700 -0.626 0.000 1.017 50 T CA -0.350 61.405 62.100 -0.575 0.000 0.899 50 T CB -0.401 68.088 68.868 -0.632 0.000 1.077 50 T HN 0.167 nan 8.240 nan 0.000 0.552 51 F N 1.606 121.584 119.950 0.047 0.000 2.557 51 F HA 0.183 4.712 4.527 0.003 0.000 0.278 51 F C 2.764 178.602 175.800 0.065 0.000 1.051 51 F CA 0.565 58.596 58.000 0.051 0.000 1.357 51 F CB -0.858 38.180 39.000 0.063 0.000 1.104 51 F HN 0.235 nan 8.300 nan 0.000 0.654 52 T N -1.756 112.911 114.554 0.188 0.000 2.881 52 T HA -0.118 4.234 4.350 0.003 0.000 0.270 52 T C 0.754 175.508 174.700 0.090 0.000 1.068 52 T CA 1.112 63.250 62.100 0.064 0.000 1.131 52 T CB -0.351 68.358 68.868 -0.265 0.000 0.871 52 T HN 0.075 nan 8.240 nan 0.000 0.479 53 N N 1.606 120.341 118.700 0.058 0.000 2.491 53 N HA 0.294 5.036 4.740 0.003 0.000 0.274 53 N C -2.183 173.349 175.510 0.037 0.000 1.023 53 N CA -2.217 50.862 53.050 0.047 0.000 0.902 53 N CB 2.415 40.912 38.487 0.018 0.000 1.267 53 N HN -0.020 nan 8.380 nan 0.000 0.503 54 P HA -0.105 nan 4.420 nan 0.000 0.219 54 P C 0.195 177.501 177.300 0.010 0.000 1.146 54 P CA 1.231 64.349 63.100 0.030 0.000 0.808 54 P CB 0.537 32.258 31.700 0.034 0.000 0.779 55 E N -0.045 120.162 120.200 0.012 0.000 2.494 55 E HA 0.005 4.356 4.350 0.003 0.000 0.193 55 E C 0.194 176.793 176.600 -0.002 0.000 1.074 55 E CA 0.231 56.633 56.400 0.004 0.000 0.867 55 E CB -0.030 29.675 29.700 0.009 0.000 0.924 55 E HN 0.510 nan 8.360 nan 0.000 0.502 56 E N -0.118 120.077 120.200 -0.008 0.000 4.052 56 E HA 0.146 4.497 4.350 0.003 0.000 0.219 56 E C 0.433 177.006 176.600 -0.044 0.000 1.166 56 E CA -0.270 56.122 56.400 -0.013 0.000 1.338 56 E CB 1.236 30.937 29.700 0.002 0.000 1.212 56 E HN 0.166 nan 8.360 nan 0.000 0.432 57 G N 0.576 109.344 108.800 -0.053 0.000 3.020 57 G HA2 -0.068 3.894 3.960 0.003 0.000 0.217 57 G HA3 -0.068 3.894 3.960 0.003 0.000 0.217 57 G C 0.295 175.151 174.900 -0.073 0.000 1.144 57 G CA -0.113 44.932 45.100 -0.091 0.000 0.760 57 G HN 0.122 nan 8.290 nan 0.000 0.548 58 D N 0.623 120.997 120.400 -0.045 0.000 2.317 58 D HA 0.303 4.945 4.640 0.003 0.000 0.234 58 D C 1.328 177.615 176.300 -0.021 0.000 1.112 58 D CA -0.466 53.512 54.000 -0.037 0.000 0.840 58 D CB 1.308 42.086 40.800 -0.037 0.000 1.078 58 D HN -0.004 nan 8.370 nan 0.000 0.486 59 L N 2.698 123.912 121.223 -0.016 0.000 2.509 59 L HA 0.158 4.500 4.340 0.003 0.000 0.222 59 L C 0.781 177.659 176.870 0.013 0.000 1.123 59 L CA -0.028 54.823 54.840 0.018 0.000 0.856 59 L CB -0.345 41.725 42.059 0.017 0.000 0.985 59 L HN 0.297 nan 8.230 nan 0.000 0.456 60 N N 2.657 121.339 118.700 -0.030 0.000 2.458 60 N HA 0.068 4.810 4.740 0.003 0.000 0.258 60 N C -2.223 173.197 175.510 -0.151 0.000 1.219 60 N CA -1.104 51.907 53.050 -0.065 0.000 0.902 60 N CB 0.416 38.865 38.487 -0.063 0.000 1.076 60 N HN -0.010 nan 8.380 nan 0.000 0.455 61 P HA 0.209 nan 4.420 nan 0.000 0.276 61 P C -2.506 174.561 177.300 -0.388 0.000 1.235 61 P CA -0.944 61.855 63.100 -0.501 0.000 0.772 61 P CB 0.560 32.037 31.700 -0.373 0.000 0.871 62 P HA 0.171 nan 4.420 nan 0.000 0.274 62 P C -2.151 175.026 177.300 -0.205 0.000 1.264 62 P CA -1.105 61.837 63.100 -0.264 0.000 0.795 62 P CB -1.248 30.305 31.700 -0.245 0.000 1.064 63 P HA -0.060 nan 4.420 nan 0.000 0.268 63 P C 0.604 177.851 177.300 -0.088 0.000 1.208 63 P CA 0.252 63.296 63.100 -0.094 0.000 0.777 63 P CB 0.667 32.326 31.700 -0.068 0.000 0.875 64 E N 2.169 122.331 120.200 -0.063 0.000 2.219 64 E HA -0.215 4.137 4.350 0.003 0.000 0.198 64 E C 1.457 178.038 176.600 -0.033 0.000 0.998 64 E CA 1.384 57.759 56.400 -0.042 0.000 0.818 64 E CB -0.296 29.388 29.700 -0.027 0.000 0.741 64 E HN 0.536 nan 8.360 nan 0.000 0.477 65 A N 0.256 123.055 122.820 -0.036 0.000 2.278 65 A HA 0.038 4.360 4.320 0.003 0.000 0.212 65 A C 1.738 179.302 177.584 -0.033 0.000 1.213 65 A CA 0.243 52.263 52.037 -0.029 0.000 0.840 65 A CB 0.016 19.000 19.000 -0.027 0.000 0.866 65 A HN 0.118 nan 8.150 nan 0.000 0.489 66 K N -0.443 119.930 120.400 -0.045 0.000 2.402 66 K HA 0.154 4.476 4.320 0.003 0.000 0.203 66 K C 0.009 176.584 176.600 -0.042 0.000 1.077 66 K CA -0.086 56.173 56.287 -0.047 0.000 1.051 66 K CB 0.228 32.691 32.500 -0.062 0.000 0.907 66 K HN 0.584 nan 8.250 nan 0.000 0.554 67 Q N 1.256 121.036 119.800 -0.033 0.000 2.306 67 Q HA 0.159 4.500 4.340 0.003 0.000 0.241 67 Q C 0.187 176.206 176.000 0.033 0.000 0.948 67 Q CA -0.503 55.314 55.803 0.023 0.000 0.886 67 Q CB 2.081 30.858 28.738 0.064 0.000 1.227 67 Q HN 0.115 nan 8.270 nan 0.000 0.457 68 V N 0.585 120.530 119.914 0.051 0.000 3.610 68 V HA 0.285 4.407 4.120 0.003 0.000 0.285 68 V C -1.971 174.094 176.094 -0.048 0.000 1.012 68 V CA -1.152 61.139 62.300 -0.015 0.000 0.975 68 V CB 0.352 32.153 31.823 -0.036 0.000 1.247 68 V HN 0.663 nan 8.190 nan 0.000 0.424 69 P HA 0.025 nan 4.420 nan 0.000 0.202 69 P C 0.228 177.369 177.300 -0.266 0.000 1.189 69 P CA 0.740 63.692 63.100 -0.246 0.000 0.921 69 P CB -0.230 31.203 31.700 -0.446 0.000 0.756 70 V N 0.919 120.538 119.914 -0.492 0.000 2.326 70 V HA 0.318 4.440 4.120 0.003 0.000 0.249 70 V C 0.307 176.118 176.094 -0.472 0.000 1.114 70 V CA 0.318 62.128 62.300 -0.817 0.000 1.028 70 V CB -1.227 30.085 31.823 -0.852 0.000 1.170 70 V HN 0.375 nan 8.190 nan 0.000 0.494 71 S N 4.156 119.722 115.700 -0.223 0.000 2.567 71 S HA 0.728 5.200 4.470 0.003 0.000 0.270 71 S C -1.523 173.086 174.600 0.014 0.000 1.152 71 S CA -0.844 57.256 58.200 -0.168 0.000 0.835 71 S CB 2.091 65.204 63.200 -0.146 0.000 1.115 71 S HN 0.534 nan 8.310 nan 0.000 0.459 72 Y N 0.986 121.046 120.300 -0.399 0.000 2.358 72 Y HA 0.649 5.201 4.550 0.003 0.000 0.324 72 Y C -2.371 173.224 175.900 -0.507 0.000 1.123 72 Y CA -0.906 57.018 58.100 -0.292 0.000 1.067 72 Y CB 1.153 39.499 38.460 -0.191 0.000 1.230 72 Y HN 0.834 nan 8.280 nan 0.000 0.429 73 Y N 3.952 123.818 120.300 -0.723 0.000 2.429 73 Y HA 0.557 5.108 4.550 0.003 0.000 0.342 73 Y C -0.574 174.916 175.900 -0.684 0.000 1.004 73 Y CA -0.921 56.855 58.100 -0.541 0.000 1.075 73 Y CB 1.992 40.291 38.460 -0.268 0.000 1.214 73 Y HN 0.561 nan 8.280 nan 0.000 0.455 74 D N 0.229 120.503 120.400 -0.211 0.000 2.362 74 D HA 0.057 4.699 4.640 0.003 0.000 0.228 74 D C 0.318 176.655 176.300 0.063 0.000 1.326 74 D CA -0.091 53.862 54.000 -0.078 0.000 0.927 74 D CB 0.522 41.310 40.800 -0.020 0.000 1.501 74 D HN 0.441 nan 8.370 nan 0.000 0.519 75 S N 0.968 116.698 115.700 0.050 0.000 2.440 75 S HA -0.201 4.270 4.470 0.003 0.000 0.238 75 S C 1.710 176.351 174.600 0.068 0.000 1.010 75 S CA 1.708 59.941 58.200 0.055 0.000 0.972 75 S CB -0.525 62.688 63.200 0.022 0.000 0.774 75 S HN 0.530 nan 8.310 nan 0.000 0.501 76 T N -2.599 112.010 114.554 0.092 0.000 3.065 76 T HA 0.136 4.488 4.350 0.003 0.000 0.252 76 T C 0.454 175.231 174.700 0.128 0.000 1.099 76 T CA -0.464 61.690 62.100 0.089 0.000 1.063 76 T CB -0.720 68.199 68.868 0.086 0.000 0.948 76 T HN 0.432 nan 8.240 nan 0.000 0.506 77 Y N 2.564 122.917 120.300 0.087 0.000 2.620 77 Y HA 0.346 4.897 4.550 0.003 0.000 0.330 77 Y C 0.669 176.620 175.900 0.085 0.000 1.186 77 Y CA -1.666 56.515 58.100 0.135 0.000 1.467 77 Y CB 0.113 38.716 38.460 0.239 0.000 1.262 77 Y HN 0.188 nan 8.280 nan 0.000 0.550 78 L N 4.650 125.436 121.223 -0.728 0.000 3.598 78 L HA -0.279 4.062 4.340 0.003 0.000 0.422 78 L C 0.660 177.337 176.870 -0.322 0.000 1.262 78 L CA 1.567 55.993 54.840 -0.690 0.000 0.889 78 L CB -1.817 39.643 42.059 -1.000 0.000 1.857 78 L HN 0.791 nan 8.230 nan 0.000 0.858 79 S N -3.949 111.645 115.700 -0.177 0.000 2.526 79 S HA 0.333 4.805 4.470 0.003 0.000 0.220 79 S C 0.746 175.307 174.600 -0.066 0.000 1.017 79 S CA 0.340 58.487 58.200 -0.089 0.000 0.930 79 S CB 0.348 63.529 63.200 -0.032 0.000 0.856 79 S HN 0.798 nan 8.310 nan 0.000 0.497 80 T N -0.670 113.835 114.554 -0.082 0.000 2.945 80 T HA 0.498 4.849 4.350 0.003 0.000 0.286 80 T C 0.051 174.690 174.700 -0.102 0.000 1.025 80 T CA -0.541 61.529 62.100 -0.050 0.000 1.039 80 T CB 1.373 70.231 68.868 -0.015 0.000 1.068 80 T HN -0.180 nan 8.240 nan 0.000 0.497 81 D N 0.819 121.197 120.400 -0.038 0.000 2.144 81 D HA -0.119 4.522 4.640 0.003 0.000 0.199 81 D C 1.849 178.115 176.300 -0.058 0.000 0.984 81 D CA 1.122 55.100 54.000 -0.037 0.000 0.834 81 D CB -0.265 40.633 40.800 0.164 0.000 0.955 81 D HN 0.640 nan 8.370 nan 0.000 0.465 82 N N 1.040 119.733 118.700 -0.011 0.000 2.120 82 N HA -0.153 4.589 4.740 0.003 0.000 0.188 82 N C 1.459 176.952 175.510 -0.028 0.000 1.024 82 N CA 1.101 54.153 53.050 0.003 0.000 0.852 82 N CB 0.018 38.517 38.487 0.019 0.000 1.003 82 N HN 0.252 nan 8.380 nan 0.000 0.424 83 E N 0.037 120.202 120.200 -0.059 0.000 2.072 83 E HA -0.126 4.226 4.350 0.003 0.000 0.191 83 E C 1.833 178.372 176.600 -0.103 0.000 0.985 83 E CA 0.975 57.340 56.400 -0.059 0.000 0.801 83 E CB 0.008 29.651 29.700 -0.096 0.000 0.750 83 E HN 0.416 nan 8.360 nan 0.000 0.452 84 K N 0.635 120.872 120.400 -0.270 0.000 2.147 84 K HA -0.168 4.153 4.320 0.003 0.000 0.205 84 K C 1.837 178.313 176.600 -0.207 0.000 1.049 84 K CA 1.421 57.461 56.287 -0.413 0.000 0.936 84 K CB -0.072 31.780 32.500 -1.079 0.000 0.722 84 K HN 0.047 nan 8.250 nan 0.000 0.446 85 D N 0.984 121.312 120.400 -0.120 0.000 2.117 85 D HA -0.153 4.488 4.640 0.003 0.000 0.198 85 D C 1.718 178.038 176.300 0.033 0.000 0.982 85 D CA 1.063 55.086 54.000 0.040 0.000 0.828 85 D CB -0.042 40.811 40.800 0.089 0.000 0.967 85 D HN 0.113 nan 8.370 nan 0.000 0.464 86 N N -1.376 117.342 118.700 0.030 0.000 2.244 86 N HA -0.205 4.536 4.740 0.003 0.000 0.183 86 N C 1.744 177.288 175.510 0.057 0.000 1.016 86 N CA 0.580 53.651 53.050 0.034 0.000 0.866 86 N CB -0.104 38.400 38.487 0.028 0.000 0.980 86 N HN 0.289 nan 8.380 nan 0.000 0.430 87 Y N 1.375 121.656 120.300 -0.031 0.000 2.145 87 Y HA -0.196 4.355 4.550 0.003 0.000 0.286 87 Y C 2.318 178.229 175.900 0.018 0.000 1.145 87 Y CA 1.149 59.253 58.100 0.006 0.000 1.148 87 Y CB -0.459 37.992 38.460 -0.016 0.000 0.981 87 Y HN 0.028 nan 8.280 nan 0.000 0.507 88 L N 1.085 122.411 121.223 0.171 0.000 2.012 88 L HA -0.210 4.131 4.340 0.003 0.000 0.210 88 L C 2.121 178.988 176.870 -0.005 0.000 1.073 88 L CA 2.003 56.873 54.840 0.050 0.000 0.748 88 L CB -0.763 41.226 42.059 -0.116 0.000 0.891 88 L HN 0.151 nan 8.230 nan 0.000 0.431 89 K N -0.884 119.514 120.400 -0.003 0.000 2.097 89 K HA -0.050 4.272 4.320 0.003 0.000 0.205 89 K C 1.992 178.579 176.600 -0.021 0.000 1.050 89 K CA 1.056 57.344 56.287 0.001 0.000 0.938 89 K CB -0.603 31.900 32.500 0.005 0.000 0.718 89 K HN 0.549 nan 8.250 nan 0.000 0.442 90 G N 0.898 109.658 108.800 -0.066 0.000 2.402 90 G HA2 -0.188 3.774 3.960 0.003 0.000 0.216 90 G HA3 -0.188 3.774 3.960 0.003 0.000 0.216 90 G C 1.571 176.416 174.900 -0.092 0.000 1.162 90 G CA 0.497 45.530 45.100 -0.112 0.000 0.777 90 G HN 0.073 nan 8.290 nan 0.000 0.539 91 V N 1.841 121.689 119.914 -0.110 0.000 2.358 91 V HA -0.188 3.934 4.120 0.003 0.000 0.246 91 V C 3.371 179.572 176.094 0.178 0.000 1.047 91 V CA 2.449 64.748 62.300 -0.002 0.000 1.035 91 V CB -0.920 30.883 31.823 -0.034 0.000 0.658 91 V HN 0.662 nan 8.190 nan 0.000 0.452 92 T N -1.510 113.132 114.554 0.148 0.000 2.788 92 T HA -0.280 4.072 4.350 0.003 0.000 0.268 92 T C 1.868 176.671 174.700 0.171 0.000 1.044 92 T CA 1.766 63.985 62.100 0.199 0.000 1.139 92 T CB -0.299 68.644 68.868 0.124 0.000 0.867 92 T HN 0.436 nan 8.240 nan 0.000 0.454 93 K N 0.788 121.235 120.400 0.079 0.000 2.057 93 K HA 0.072 4.394 4.320 0.003 0.000 0.207 93 K C 2.318 178.939 176.600 0.036 0.000 1.049 93 K CA 1.068 57.384 56.287 0.047 0.000 0.931 93 K CB -0.371 32.136 32.500 0.012 0.000 0.714 93 K HN 0.392 nan 8.250 nan 0.000 0.440 94 L N -0.266 120.948 121.223 -0.015 0.000 2.141 94 L HA -0.118 4.224 4.340 0.003 0.000 0.209 94 L C 2.110 178.888 176.870 -0.154 0.000 1.094 94 L CA 0.916 55.688 54.840 -0.114 0.000 0.763 94 L CB -0.348 41.579 42.059 -0.220 0.000 0.908 94 L HN 0.147 nan 8.230 nan 0.000 0.437 95 F N 0.402 120.286 119.950 -0.110 0.000 2.186 95 F HA -0.173 4.356 4.527 0.003 0.000 0.299 95 F C 2.682 178.418 175.800 -0.107 0.000 1.090 95 F CA 1.116 59.018 58.000 -0.163 0.000 1.307 95 F CB -0.037 38.912 39.000 -0.085 0.000 1.019 95 F HN 0.043 nan 8.300 nan 0.000 0.489 96 E N -0.018 120.288 120.200 0.176 0.000 2.072 96 E HA -0.213 4.139 4.350 0.003 0.000 0.191 96 E C 2.216 178.868 176.600 0.087 0.000 0.985 96 E CA 0.843 57.334 56.400 0.153 0.000 0.801 96 E CB -0.476 29.280 29.700 0.093 0.000 0.750 96 E HN 0.384 nan 8.360 nan 0.000 0.452 97 R N 0.705 121.218 120.500 0.021 0.000 2.081 97 R HA -0.072 4.269 4.340 0.003 0.000 0.235 97 R C 2.464 178.884 176.300 0.199 0.000 1.131 97 R CA 1.058 57.168 56.100 0.017 0.000 0.960 97 R CB -0.233 30.022 30.300 -0.075 0.000 0.856 97 R HN 0.097 nan 8.270 nan 0.000 0.436 98 I N -0.358 120.300 120.570 0.147 0.000 2.179 98 I HA -0.285 3.887 4.170 0.003 0.000 0.242 98 I C 2.041 178.240 176.117 0.137 0.000 1.088 98 I CA 1.149 62.577 61.300 0.213 0.000 1.357 98 I CB -0.360 37.593 38.000 -0.078 0.000 1.051 98 I HN 0.239 nan 8.210 nan 0.000 0.409 99 Y N 1.726 121.974 120.300 -0.086 0.000 2.333 99 Y HA -0.255 4.297 4.550 0.003 0.000 0.290 99 Y C 2.813 178.717 175.900 0.008 0.000 1.144 99 Y CA 1.255 59.297 58.100 -0.096 0.000 1.228 99 Y CB -0.368 38.029 38.460 -0.104 0.000 0.985 99 Y HN 0.260 nan 8.280 nan 0.000 0.542 100 S N -1.217 114.522 115.700 0.064 0.000 2.507 100 S HA -0.050 4.421 4.470 0.003 0.000 0.235 100 S C 0.962 175.573 174.600 0.018 0.000 0.988 100 S CA 0.439 58.655 58.200 0.026 0.000 0.944 100 S CB -1.261 61.979 63.200 0.066 0.000 0.762 100 S HN 0.452 nan 8.310 nan 0.000 0.526 101 T N -1.145 113.412 114.554 0.005 0.000 2.929 101 T HA 0.424 4.776 4.350 0.003 0.000 0.284 101 T C 0.213 174.818 174.700 -0.159 0.000 1.014 101 T CA -0.717 61.378 62.100 -0.009 0.000 1.051 101 T CB 1.353 70.183 68.868 -0.064 0.000 1.028 101 T HN -0.109 nan 8.240 nan 0.000 0.485 102 D N 0.427 120.762 120.400 -0.109 0.000 2.144 102 D HA -0.083 4.558 4.640 0.003 0.000 0.199 102 D C 1.882 177.952 176.300 -0.382 0.000 0.984 102 D CA 0.794 54.690 54.000 -0.175 0.000 0.834 102 D CB -0.096 40.698 40.800 -0.011 0.000 0.955 102 D HN 0.440 nan 8.370 nan 0.000 0.465 103 L N 0.860 121.572 121.223 -0.851 0.000 2.046 103 L HA -0.006 4.336 4.340 0.003 0.000 0.208 103 L C 2.224 178.738 176.870 -0.592 0.000 1.077 103 L CA 2.030 56.277 54.840 -0.988 0.000 0.747 103 L CB -0.868 40.028 42.059 -1.938 0.000 0.896 103 L HN 0.029 nan 8.230 nan 0.000 0.432 104 G N -0.915 107.666 108.800 -0.364 0.000 2.422 104 G HA2 -0.301 3.661 3.960 0.003 0.000 0.218 104 G HA3 -0.301 3.661 3.960 0.003 0.000 0.218 104 G C 1.793 176.628 174.900 -0.107 0.000 1.146 104 G CA 0.722 45.810 45.100 -0.020 0.000 0.769 104 G HN 0.432 nan 8.290 nan 0.000 0.547 105 R N -0.303 120.093 120.500 -0.174 0.000 2.096 105 R HA 0.031 4.373 4.340 0.003 0.000 0.235 105 R C 2.512 178.784 176.300 -0.047 0.000 1.127 105 R CA 1.358 57.373 56.100 -0.141 0.000 0.968 105 R CB -0.276 29.811 30.300 -0.354 0.000 0.861 105 R HN 0.383 nan 8.270 nan 0.000 0.440 106 M N 0.282 119.812 119.600 -0.116 0.000 2.099 106 M HA -0.148 4.333 4.480 0.003 0.000 0.262 106 M C 2.250 178.465 176.300 -0.142 0.000 1.067 106 M CA 1.203 56.481 55.300 -0.037 0.000 1.124 106 M CB -0.329 32.298 32.600 0.045 0.000 1.353 106 M HN 0.209 nan 8.290 nan 0.000 0.410 107 L N 0.764 121.681 121.223 -0.511 0.000 2.017 107 L HA -0.148 4.194 4.340 0.003 0.000 0.208 107 L C 2.068 178.765 176.870 -0.289 0.000 1.073 107 L CA 1.870 56.217 54.840 -0.822 0.000 0.745 107 L CB -0.620 40.982 42.059 -0.762 0.000 0.894 107 L HN 0.249 nan 8.230 nan 0.000 0.432 108 L N -1.152 119.978 121.223 -0.155 0.000 2.141 108 L HA -0.183 4.158 4.340 0.003 0.000 0.209 108 L C 2.324 179.245 176.870 0.084 0.000 1.094 108 L CA 1.562 56.367 54.840 -0.057 0.000 0.763 108 L CB -0.917 41.022 42.059 -0.200 0.000 0.908 108 L HN 0.300 nan 8.230 nan 0.000 0.437 109 T N -1.180 113.443 114.554 0.116 0.000 2.777 109 T HA -0.148 4.204 4.350 0.003 0.000 0.266 109 T C 2.151 176.944 174.700 0.155 0.000 1.040 109 T CA 1.608 63.807 62.100 0.165 0.000 1.141 109 T CB -0.064 68.896 68.868 0.154 0.000 0.868 109 T HN 0.251 nan 8.240 nan 0.000 0.444 110 S N 1.027 116.812 115.700 0.141 0.000 2.382 110 S HA 0.010 4.482 4.470 0.003 0.000 0.228 110 S C 2.016 176.804 174.600 0.314 0.000 1.027 110 S CA 0.827 59.164 58.200 0.228 0.000 0.991 110 S CB -0.387 62.953 63.200 0.233 0.000 0.823 110 S HN 0.411 nan 8.310 nan 0.000 0.469 111 I N 0.932 121.620 120.570 0.197 0.000 2.252 111 I HA -0.122 4.050 4.170 0.003 0.000 0.245 111 I C 2.058 178.267 176.117 0.154 0.000 1.102 111 I CA 0.870 62.281 61.300 0.183 0.000 1.385 111 I CB -0.313 37.754 38.000 0.113 0.000 1.064 111 I HN 0.151 nan 8.210 nan 0.000 0.414 112 V N 0.801 120.809 119.914 0.157 0.000 2.515 112 V HA -0.216 3.905 4.120 0.003 0.000 0.250 112 V C 2.364 178.518 176.094 0.100 0.000 1.058 112 V CA 1.684 64.072 62.300 0.146 0.000 1.064 112 V CB -0.755 31.184 31.823 0.193 0.000 0.675 112 V HN 0.388 nan 8.190 nan 0.000 0.461 113 R N 0.483 121.050 120.500 0.112 0.000 2.236 113 R HA 0.056 4.398 4.340 0.003 0.000 0.208 113 R C 1.806 178.086 176.300 -0.032 0.000 1.036 113 R CA 0.768 56.904 56.100 0.059 0.000 1.001 113 R CB -0.335 30.034 30.300 0.115 0.000 0.896 113 R HN 0.515 nan 8.270 nan 0.000 0.464 114 G N 1.786 110.547 108.800 -0.064 0.000 3.392 114 G HA2 0.104 4.066 3.960 0.003 0.000 0.247 114 G HA3 0.104 4.066 3.960 0.003 0.000 0.247 114 G C 0.207 174.969 174.900 -0.230 0.000 1.161 114 G CA -0.361 44.463 45.100 -0.461 0.000 1.739 114 G HN 0.126 nan 8.290 nan 0.000 0.619 115 I N 1.028 121.542 120.570 -0.094 0.000 2.741 115 I HA 0.026 4.197 4.170 0.003 0.000 0.288 115 I C -1.799 174.452 176.117 0.223 0.000 1.192 115 I CA -1.376 59.964 61.300 0.065 0.000 1.426 115 I CB 0.919 38.929 38.000 0.018 0.000 1.367 115 I HN 0.063 nan 8.210 nan 0.000 0.563 116 P HA -0.083 nan 4.420 nan 0.000 0.264 116 P C -0.357 177.225 177.300 0.470 0.000 1.193 116 P CA -0.023 63.264 63.100 0.312 0.000 0.763 116 P CB 0.269 32.128 31.700 0.265 0.000 0.810 117 F N 3.618 123.650 119.950 0.137 0.000 2.553 117 F HA 0.110 4.639 4.527 0.003 0.000 0.356 117 F C -0.047 175.733 175.800 -0.035 0.000 1.142 117 F CA -0.078 57.738 58.000 -0.307 0.000 1.322 117 F CB 0.249 38.807 39.000 -0.736 0.000 1.126 117 F HN 0.349 nan 8.300 nan 0.000 0.599 118 W N 5.679 126.163 121.300 -1.359 0.000 1.664 118 W HA 0.380 5.042 4.660 0.003 0.000 0.428 118 W C 0.750 176.729 176.519 -0.899 0.000 0.726 118 W CA -0.897 55.983 57.345 -0.776 0.000 1.774 118 W CB 0.441 29.640 29.460 -0.434 0.000 1.801 118 W HN 0.662 nan 8.180 nan 0.000 0.243 119 G N 0.041 108.661 108.800 -0.299 0.000 4.044 119 G HA2 0.267 4.229 3.960 0.003 0.000 0.297 119 G HA3 0.267 4.229 3.960 0.003 0.000 0.297 119 G C 1.135 176.132 174.900 0.161 0.000 1.101 119 G CA 0.045 45.175 45.100 0.050 0.000 0.884 119 G HN 0.479 nan 8.290 nan 0.000 0.538 120 G N 0.660 109.491 108.800 0.052 0.000 2.683 120 G HA2 0.167 4.129 3.960 0.003 0.000 0.213 120 G HA3 0.167 4.129 3.960 0.003 0.000 0.213 120 G C 1.167 176.115 174.900 0.080 0.000 1.142 120 G CA 0.775 45.926 45.100 0.085 0.000 0.793 120 G HN 0.644 nan 8.290 nan 0.000 0.534 121 S N -0.971 114.761 115.700 0.054 0.000 2.592 121 S HA 0.322 4.794 4.470 0.003 0.000 0.271 121 S C 1.082 175.727 174.600 0.075 0.000 1.326 121 S CA 0.500 58.732 58.200 0.054 0.000 1.024 121 S CB 1.649 64.879 63.200 0.049 0.000 0.921 121 S HN 0.005 nan 8.310 nan 0.000 0.527 122 T N 0.569 115.161 114.554 0.063 0.000 3.081 122 T HA 0.243 4.595 4.350 0.003 0.000 0.250 122 T C 0.324 175.058 174.700 0.056 0.000 1.100 122 T CA -0.083 62.055 62.100 0.063 0.000 1.038 122 T CB -0.455 68.444 68.868 0.053 0.000 0.962 122 T HN 0.572 nan 8.240 nan 0.000 0.516 123 I N 3.716 124.319 120.570 0.054 0.000 2.306 123 I HA 0.265 4.437 4.170 0.003 0.000 0.288 123 I C 0.836 176.989 176.117 0.060 0.000 1.036 123 I CA -0.846 60.484 61.300 0.050 0.000 1.221 123 I CB 0.801 38.827 38.000 0.043 0.000 1.385 123 I HN 0.304 nan 8.210 nan 0.000 0.472 124 D N 2.428 122.864 120.400 0.060 0.000 2.389 124 D HA -0.199 4.443 4.640 0.003 0.000 0.221 124 D C 1.463 177.803 176.300 0.067 0.000 0.974 124 D CA 0.981 55.022 54.000 0.069 0.000 0.923 124 D CB 0.041 40.877 40.800 0.060 0.000 0.892 124 D HN 0.491 nan 8.370 nan 0.000 0.518 125 T N -1.122 113.466 114.554 0.058 0.000 3.037 125 T HA -0.013 4.339 4.350 0.003 0.000 0.251 125 T C 0.260 174.998 174.700 0.064 0.000 1.079 125 T CA -0.085 62.048 62.100 0.055 0.000 1.067 125 T CB -0.157 68.736 68.868 0.043 0.000 0.948 125 T HN 0.524 nan 8.240 nan 0.000 0.496 126 E N 1.050 121.291 120.200 0.069 0.000 2.183 126 E HA 0.511 4.862 4.350 0.003 0.000 0.271 126 E C -1.098 175.559 176.600 0.095 0.000 0.919 126 E CA -0.894 55.554 56.400 0.081 0.000 0.781 126 E CB 1.415 31.158 29.700 0.072 0.000 1.140 126 E HN 0.248 nan 8.360 nan 0.000 0.402 127 L N 2.967 124.267 121.223 0.129 0.000 2.289 127 L HA 0.486 4.827 4.340 0.003 0.000 0.285 127 L C -0.031 177.007 176.870 0.279 0.000 1.049 127 L CA -0.612 54.324 54.840 0.160 0.000 0.804 127 L CB 1.128 43.279 42.059 0.154 0.000 1.195 127 L HN 0.626 nan 8.230 nan 0.000 0.428 128 K N 2.479 122.974 120.400 0.159 0.000 2.501 128 K HA 0.420 4.741 4.320 0.003 0.000 0.252 128 K C -1.197 175.176 176.600 -0.378 0.000 0.934 128 K CA -0.660 55.599 56.287 -0.047 0.000 0.797 128 K CB 2.801 35.264 32.500 -0.061 0.000 1.270 128 K HN 0.298 nan 8.250 nan 0.000 0.431 129 V N 5.453 124.710 119.914 -1.095 0.000 2.843 129 V HA 0.218 4.340 4.120 0.003 0.000 0.305 129 V C -0.121 175.683 176.094 -0.483 0.000 1.065 129 V CA -0.006 61.545 62.300 -1.249 0.000 1.116 129 V CB 0.510 31.421 31.823 -1.521 0.000 0.968 129 V HN 0.645 nan 8.190 nan 0.000 0.487 130 I N 5.968 126.381 120.570 -0.263 0.000 2.312 130 I HA 0.241 4.413 4.170 0.003 0.000 0.291 130 I C 1.029 177.106 176.117 -0.067 0.000 1.031 130 I CA -0.343 60.921 61.300 -0.060 0.000 1.293 130 I CB 1.277 39.336 38.000 0.099 0.000 1.403 130 I HN 0.873 nan 8.210 nan 0.000 0.484 131 D N 2.257 122.608 120.400 -0.081 0.000 2.265 131 D HA -0.240 4.402 4.640 0.003 0.000 0.208 131 D C 1.659 177.932 176.300 -0.045 0.000 0.977 131 D CA 1.558 55.508 54.000 -0.084 0.000 0.871 131 D CB -0.318 40.420 40.800 -0.102 0.000 0.925 131 D HN 0.620 nan 8.370 nan 0.000 0.485 132 T N -3.540 111.012 114.554 -0.003 0.000 3.163 132 T HA -0.011 4.341 4.350 0.003 0.000 0.260 132 T C 1.011 175.821 174.700 0.184 0.000 1.156 132 T CA 0.083 62.202 62.100 0.032 0.000 1.072 132 T CB -0.291 68.620 68.868 0.071 0.000 0.937 132 T HN 0.032 nan 8.240 nan 0.000 0.528 133 N N 0.446 119.228 118.700 0.136 0.000 2.251 133 N HA 0.257 4.999 4.740 0.003 0.000 0.217 133 N C -0.487 175.092 175.510 0.115 0.000 1.124 133 N CA -0.157 52.995 53.050 0.169 0.000 0.843 133 N CB 0.136 38.718 38.487 0.157 0.000 1.024 133 N HN 0.455 nan 8.380 nan 0.000 0.501 134 C N 0.288 119.631 119.300 0.072 0.000 3.044 134 C HA 0.721 5.183 4.460 0.003 0.000 0.315 134 C C 0.151 175.139 174.990 -0.003 0.000 1.320 134 C CA -1.139 57.891 59.018 0.020 0.000 1.582 134 C CB 1.475 29.202 27.740 -0.022 0.000 2.039 134 C HN 0.280 nan 8.230 nan 0.000 0.466 135 I N -0.361 120.165 120.570 -0.074 0.000 2.934 135 I HA 0.593 4.765 4.170 0.003 0.000 0.306 135 I C -1.107 174.934 176.117 -0.127 0.000 1.110 135 I CA -0.498 60.725 61.300 -0.129 0.000 1.019 135 I CB 1.642 39.470 38.000 -0.287 0.000 1.227 135 I HN 0.447 nan 8.210 nan 0.000 0.434 136 N N 3.099 121.736 118.700 -0.104 0.000 2.444 136 N HA 0.423 5.165 4.740 0.003 0.000 0.262 136 N C -0.941 174.632 175.510 0.106 0.000 0.974 136 N CA -0.301 52.750 53.050 0.002 0.000 0.933 136 N CB 2.354 40.788 38.487 -0.089 0.000 1.137 136 N HN 0.398 nan 8.380 nan 0.000 0.498 137 V N 3.658 123.613 119.914 0.070 0.000 2.427 137 V HA 0.396 4.517 4.120 0.003 0.000 0.286 137 V C 0.844 176.917 176.094 -0.035 0.000 1.034 137 V CA -0.777 61.521 62.300 -0.003 0.000 0.893 137 V CB 1.443 33.248 31.823 -0.031 0.000 0.982 137 V HN 0.472 nan 8.190 nan 0.000 0.452 138 I N 4.827 125.295 120.570 -0.171 0.000 2.396 138 I HA 0.184 4.356 4.170 0.003 0.000 0.289 138 I C 0.676 176.692 176.117 -0.168 0.000 1.056 138 I CA 0.055 61.132 61.300 -0.372 0.000 1.365 138 I CB 0.626 38.396 38.000 -0.382 0.000 1.407 138 I HN 0.704 nan 8.210 nan 0.000 0.509 139 Q N 7.514 127.223 119.800 -0.152 0.000 2.318 139 Q HA 0.199 4.540 4.340 0.003 0.000 0.222 139 Q C -1.567 174.389 176.000 -0.073 0.000 1.003 139 Q CA -1.520 54.237 55.803 -0.076 0.000 0.936 139 Q CB 0.362 29.069 28.738 -0.052 0.000 1.204 139 Q HN 0.369 nan 8.270 nan 0.000 0.524 140 P HA -0.197 nan 4.420 nan 0.000 0.217 140 P C 0.286 177.559 177.300 -0.045 0.000 1.148 140 P CA 1.440 64.517 63.100 -0.038 0.000 0.828 140 P CB 0.074 31.759 31.700 -0.026 0.000 0.783 141 D N -2.070 118.302 120.400 -0.048 0.000 2.349 141 D HA 0.061 4.703 4.640 0.003 0.000 0.224 141 D C 1.445 177.707 176.300 -0.064 0.000 1.029 141 D CA 0.700 54.673 54.000 -0.046 0.000 0.879 141 D CB -0.850 39.930 40.800 -0.034 0.000 0.906 141 D HN 0.244 nan 8.370 nan 0.000 0.528 142 G N 0.154 108.896 108.800 -0.097 0.000 2.195 142 G HA2 -0.284 3.677 3.960 0.003 0.000 0.246 142 G HA3 -0.284 3.677 3.960 0.003 0.000 0.246 142 G C 0.421 175.210 174.900 -0.186 0.000 0.984 142 G CA 0.413 45.430 45.100 -0.139 0.000 0.633 142 G HN 0.825 nan 8.290 nan 0.000 0.525 143 S N -0.392 115.229 115.700 -0.132 0.000 2.632 143 S HA 0.726 5.198 4.470 0.003 0.000 0.271 143 S C -0.157 174.351 174.600 -0.153 0.000 1.260 143 S CA -0.690 57.456 58.200 -0.089 0.000 1.010 143 S CB 1.477 64.666 63.200 -0.018 0.000 0.965 143 S HN 0.375 nan 8.310 nan 0.000 0.534 144 Y N 1.055 121.339 120.300 -0.027 0.000 2.334 144 Y HA 0.518 5.070 4.550 0.003 0.000 0.328 144 Y C 0.865 176.747 175.900 -0.030 0.000 1.130 144 Y CA -0.560 57.520 58.100 -0.033 0.000 1.163 144 Y CB 1.366 39.799 38.460 -0.045 0.000 1.207 144 Y HN 0.775 nan 8.280 nan 0.000 0.471 145 R N 0.628 121.208 120.500 0.133 0.000 2.628 145 R HA 0.659 5.001 4.340 0.003 0.000 0.288 145 R C -1.136 175.197 176.300 0.056 0.000 0.980 145 R CA -0.917 55.225 56.100 0.071 0.000 0.891 145 R CB 1.771 32.096 30.300 0.043 0.000 1.188 145 R HN 0.547 nan 8.270 nan 0.000 0.450 146 S N 1.243 116.961 115.700 0.029 0.000 2.523 146 S HA 0.104 4.576 4.470 0.003 0.000 0.275 146 S C -0.615 173.996 174.600 0.019 0.000 1.281 146 S CA -0.450 57.752 58.200 0.003 0.000 1.050 146 S CB 0.614 63.801 63.200 -0.022 0.000 0.937 146 S HN 0.662 nan 8.310 nan 0.000 0.492 147 E N 3.539 123.745 120.200 0.009 0.000 2.246 147 E HA 0.261 4.613 4.350 0.003 0.000 0.266 147 E C -0.954 175.679 176.600 0.055 0.000 0.880 147 E CA -0.573 55.859 56.400 0.054 0.000 0.762 147 E CB 1.140 30.893 29.700 0.088 0.000 1.180 147 E HN 0.703 nan 8.360 nan 0.000 0.416 148 E N 3.547 123.810 120.200 0.105 0.000 2.366 148 E HA 0.383 4.734 4.350 0.003 0.000 0.266 148 E C -0.266 176.424 176.600 0.151 0.000 1.051 148 E CA -0.183 56.292 56.400 0.125 0.000 0.884 148 E CB 1.022 30.836 29.700 0.190 0.000 1.006 148 E HN 0.391 nan 8.360 nan 0.000 0.417 149 L N -0.505 120.801 121.223 0.139 0.000 2.568 149 L HA 0.533 4.875 4.340 0.003 0.000 0.257 149 L C -0.502 176.448 176.870 0.132 0.000 1.024 149 L CA -1.031 53.909 54.840 0.167 0.000 0.854 149 L CB 1.690 43.858 42.059 0.180 0.000 1.460 149 L HN 0.192 nan 8.230 nan 0.000 0.409 150 N N 0.390 119.168 118.700 0.130 0.000 2.463 150 N HA 0.354 5.096 4.740 0.003 0.000 0.183 150 N C -0.548 175.004 175.510 0.071 0.000 1.064 150 N CA 0.483 53.595 53.050 0.105 0.000 0.879 150 N CB 0.700 39.251 38.487 0.105 0.000 1.148 150 N HN 0.557 nan 8.380 nan 0.000 0.451 151 L N 0.203 121.468 121.223 0.071 0.000 2.445 151 L HA 0.618 4.959 4.340 0.003 0.000 0.262 151 L C -1.698 175.180 176.870 0.013 0.000 0.974 151 L CA -0.757 54.103 54.840 0.034 0.000 0.822 151 L CB 2.279 44.403 42.059 0.109 0.000 1.339 151 L HN -0.271 nan 8.230 nan 0.000 0.409 152 V N 5.376 125.228 119.914 -0.104 0.000 2.638 152 V HA 0.553 4.675 4.120 0.003 0.000 0.306 152 V C -0.699 175.458 176.094 0.106 0.000 1.052 152 V CA -0.542 61.730 62.300 -0.047 0.000 0.885 152 V CB 1.954 33.551 31.823 -0.377 0.000 0.999 152 V HN 0.506 nan 8.190 nan 0.000 0.424 153 I N 5.782 126.493 120.570 0.235 0.000 2.339 153 I HA 0.544 4.716 4.170 0.003 0.000 0.290 153 I C -0.157 176.189 176.117 0.383 0.000 0.994 153 I CA -0.199 61.287 61.300 0.310 0.000 1.191 153 I CB 1.350 39.565 38.000 0.358 0.000 1.343 153 I HN 0.549 nan 8.210 nan 0.000 0.458 154 I N 3.462 124.264 120.570 0.386 0.000 2.934 154 I HA 0.700 4.872 4.170 0.003 0.000 0.306 154 I C 0.548 176.865 176.117 0.333 0.000 1.110 154 I CA -0.584 60.928 61.300 0.353 0.000 1.019 154 I CB 2.361 40.572 38.000 0.351 0.000 1.227 154 I HN 0.619 nan 8.210 nan 0.000 0.434 155 G N 4.110 112.998 108.800 0.146 0.000 2.636 155 G HA2 0.355 4.317 3.960 0.003 0.000 0.246 155 G HA3 0.355 4.317 3.960 0.003 0.000 0.246 155 G C -2.651 172.367 174.900 0.197 0.000 1.216 155 G CA -0.822 44.351 45.100 0.122 0.000 0.854 155 G HN 0.445 nan 8.290 nan 0.000 0.572 156 P HA 0.119 nan 4.420 nan 0.000 0.272 156 P C 0.367 177.762 177.300 0.157 0.000 1.240 156 P CA -0.257 62.988 63.100 0.242 0.000 0.791 156 P CB 1.526 33.417 31.700 0.319 0.000 0.978 157 S N 0.017 115.790 115.700 0.122 0.000 2.298 157 S HA 0.336 4.808 4.470 0.003 0.000 0.245 157 S C 1.887 176.532 174.600 0.076 0.000 1.230 157 S CA 0.367 58.608 58.200 0.068 0.000 1.009 157 S CB -0.641 62.590 63.200 0.052 0.000 1.019 157 S HN 0.470 nan 8.310 nan 0.000 0.459 158 A N 0.796 123.667 122.820 0.084 0.000 1.873 158 A HA -0.071 4.251 4.320 0.003 0.000 0.218 158 A C 1.036 178.677 177.584 0.095 0.000 1.193 158 A CA 1.811 53.944 52.037 0.160 0.000 0.629 158 A CB -0.913 18.226 19.000 0.232 0.000 0.826 158 A HN 0.731 nan 8.150 nan 0.000 0.447 159 D N -0.160 120.215 120.400 -0.042 0.000 2.374 159 D HA 0.287 4.929 4.640 0.003 0.000 0.240 159 D C 1.051 177.235 176.300 -0.193 0.000 1.229 159 D CA -0.169 53.589 54.000 -0.405 0.000 0.895 159 D CB 0.167 40.771 40.800 -0.327 0.000 1.046 159 D HN 0.353 nan 8.370 nan 0.000 0.498 160 I N 3.863 124.295 120.570 -0.229 0.000 2.335 160 I HA -0.268 3.904 4.170 0.003 0.000 0.251 160 I C 2.053 178.136 176.117 -0.056 0.000 1.129 160 I CA 0.944 62.171 61.300 -0.123 0.000 1.402 160 I CB -0.169 37.624 38.000 -0.344 0.000 1.069 160 I HN 0.570 nan 8.210 nan 0.000 0.424 161 I N -2.033 118.445 120.570 -0.154 0.000 3.793 161 I HA 0.035 4.206 4.170 0.003 0.000 0.315 161 I C 0.379 176.300 176.117 -0.327 0.000 1.275 161 I CA 0.161 61.327 61.300 -0.223 0.000 1.214 161 I CB -0.113 37.907 38.000 0.032 0.000 1.018 161 I HN 0.049 nan 8.210 nan 0.000 0.439 162 Q N 2.297 122.033 119.800 -0.106 0.000 2.835 162 Q HA 0.310 4.652 4.340 0.003 0.000 0.235 162 Q C -0.829 175.320 176.000 0.248 0.000 1.313 162 Q CA -0.213 55.578 55.803 -0.020 0.000 1.053 162 Q CB -0.011 28.721 28.738 -0.010 0.000 1.443 162 Q HN 0.230 nan 8.270 nan 0.000 0.576 163 F N 1.618 121.652 119.950 0.140 0.000 2.418 163 F HA 0.322 4.851 4.527 0.003 0.000 0.341 163 F C 1.136 177.048 175.800 0.187 0.000 1.120 163 F CA -0.917 57.213 58.000 0.216 0.000 1.232 163 F CB 0.567 39.763 39.000 0.327 0.000 1.175 163 F HN 0.361 nan 8.300 nan 0.000 0.569 164 E N -0.183 120.250 120.200 0.389 0.000 2.403 164 E HA 0.379 4.731 4.350 0.003 0.000 0.280 164 E C -2.154 174.568 176.600 0.204 0.000 1.101 164 E CA -1.041 55.508 56.400 0.249 0.000 0.856 164 E CB 1.378 31.174 29.700 0.159 0.000 1.303 164 E HN 0.545 nan 8.360 nan 0.000 0.441 165 C N 2.345 121.724 119.300 0.131 0.000 2.271 165 C HA 0.628 5.090 4.460 0.003 0.000 0.323 165 C C -0.696 174.344 174.990 0.084 0.000 1.245 165 C CA -0.192 58.901 59.018 0.124 0.000 1.548 165 C CB -0.936 26.882 27.740 0.129 0.000 2.214 165 C HN 0.662 nan 8.230 nan 0.000 0.477 166 K N 4.109 124.570 120.400 0.101 0.000 2.352 166 K HA 0.933 5.255 4.320 0.003 0.000 0.240 166 K C -0.826 175.803 176.600 0.048 0.000 1.017 166 K CA -0.354 55.960 56.287 0.045 0.000 0.851 166 K CB 1.865 34.358 32.500 -0.011 0.000 1.261 166 K HN 0.635 nan 8.250 nan 0.000 0.451 167 S N -0.190 115.488 115.700 -0.037 0.000 2.588 167 S HA 0.522 4.994 4.470 0.003 0.000 0.269 167 S C -1.061 173.443 174.600 -0.160 0.000 1.157 167 S CA -1.044 57.131 58.200 -0.042 0.000 0.824 167 S CB 0.325 63.607 63.200 0.137 0.000 1.126 167 S HN 0.403 nan 8.310 nan 0.000 0.464 168 F N 1.874 121.902 119.950 0.129 0.000 2.456 168 F HA 0.583 5.112 4.527 0.003 0.000 0.358 168 F C 1.473 177.339 175.800 0.110 0.000 1.095 168 F CA 0.512 58.559 58.000 0.077 0.000 1.216 168 F CB 0.526 39.558 39.000 0.053 0.000 1.125 168 F HN 0.967 nan 8.300 nan 0.000 0.549 169 G N 1.619 110.578 108.800 0.265 0.000 2.588 169 G HA2 0.159 4.121 3.960 0.003 0.000 0.278 169 G HA3 0.159 4.121 3.960 0.003 0.000 0.278 169 G C -1.229 173.806 174.900 0.225 0.000 1.307 169 G CA -0.255 44.973 45.100 0.214 0.000 1.016 169 G HN 0.664 nan 8.290 nan 0.000 0.503 170 H N -1.082 118.052 119.070 0.106 0.000 2.679 170 H HA 0.248 4.805 4.556 0.003 0.000 0.367 170 H C 0.841 176.204 175.328 0.058 0.000 1.162 170 H CA -0.365 55.732 56.048 0.081 0.000 1.181 170 H CB 2.359 32.168 29.762 0.078 0.000 1.693 170 H HN 0.705 nan 8.280 nan 0.000 0.538 171 E N 1.852 121.905 120.200 -0.245 0.000 2.160 171 E HA -0.153 4.199 4.350 0.003 0.000 0.195 171 E C 1.246 177.922 176.600 0.127 0.000 0.991 171 E CA 2.315 58.678 56.400 -0.062 0.000 0.810 171 E CB 0.363 29.965 29.700 -0.164 0.000 0.742 171 E HN 0.471 nan 8.360 nan 0.000 0.466 172 V N -2.645 117.491 119.914 0.371 0.000 3.251 172 V HA 0.257 4.379 4.120 0.003 0.000 0.239 172 V C 0.738 176.919 176.094 0.146 0.000 1.332 172 V CA -0.408 62.024 62.300 0.221 0.000 1.224 172 V CB -0.059 31.866 31.823 0.168 0.000 1.004 172 V HN -0.052 nan 8.190 nan 0.000 0.464 173 L N 2.740 124.032 121.223 0.115 0.000 2.331 173 L HA 0.403 4.745 4.340 0.003 0.000 0.278 173 L C -0.030 176.843 176.870 0.005 0.000 1.106 173 L CA 0.182 54.947 54.840 -0.124 0.000 0.824 173 L CB 0.320 42.083 42.059 -0.495 0.000 1.142 173 L HN 0.300 nan 8.230 nan 0.000 0.443 174 N N 3.830 122.529 118.700 -0.001 0.000 2.868 174 N HA 0.171 4.913 4.740 0.003 0.000 0.252 174 N C 1.091 176.648 175.510 0.078 0.000 1.130 174 N CA -0.324 52.772 53.050 0.078 0.000 1.026 174 N CB 0.687 39.240 38.487 0.110 0.000 1.335 174 N HN 0.602 nan 8.380 nan 0.000 0.516 175 L N 0.383 121.666 121.223 0.099 0.000 2.081 175 L HA -0.207 4.135 4.340 0.003 0.000 0.212 175 L C 2.549 179.550 176.870 0.219 0.000 1.080 175 L CA 1.328 56.262 54.840 0.157 0.000 0.754 175 L CB -0.771 41.418 42.059 0.217 0.000 0.893 175 L HN 0.569 nan 8.230 nan 0.000 0.433 176 T N -3.738 110.941 114.554 0.207 0.000 3.129 176 T HA 0.043 4.394 4.350 0.003 0.000 0.251 176 T C 1.478 176.329 174.700 0.251 0.000 1.117 176 T CA 0.075 62.309 62.100 0.223 0.000 1.034 176 T CB 0.050 69.031 68.868 0.190 0.000 0.968 176 T HN 0.340 nan 8.240 nan 0.000 0.526 177 R N 0.955 121.625 120.500 0.283 0.000 2.566 177 R HA 0.228 4.569 4.340 0.003 0.000 0.388 177 R C 0.549 177.158 176.300 0.514 0.000 0.989 177 R CA 0.066 56.424 56.100 0.431 0.000 1.164 177 R CB 0.294 30.821 30.300 0.378 0.000 1.459 177 R HN 0.407 nan 8.270 nan 0.000 0.553 178 N N -0.397 118.503 118.700 0.334 0.000 2.238 178 N HA 0.062 4.804 4.740 0.003 0.000 0.235 178 N C 0.912 176.603 175.510 0.302 0.000 1.209 178 N CA 0.513 53.697 53.050 0.223 0.000 0.879 178 N CB 1.108 39.556 38.487 -0.065 0.000 1.136 178 N HN 0.187 nan 8.380 nan 0.000 0.517 179 G N 0.395 109.468 108.800 0.455 0.000 2.234 179 G HA2 -0.414 3.547 3.960 0.003 0.000 0.260 179 G HA3 -0.414 3.547 3.960 0.003 0.000 0.260 179 G C 0.572 175.715 174.900 0.404 0.000 0.987 179 G CA 0.647 46.049 45.100 0.503 0.000 0.625 179 G HN 0.321 nan 8.290 nan 0.000 0.532 180 Y N 0.922 121.297 120.300 0.126 0.000 2.109 180 Y HA 0.329 4.881 4.550 0.003 0.000 0.285 180 Y C 2.275 178.319 175.900 0.240 0.000 1.131 180 Y CA 1.991 60.188 58.100 0.160 0.000 1.121 180 Y CB -0.707 37.849 38.460 0.161 0.000 0.987 180 Y HN 1.474 nan 8.280 nan 0.000 0.495 181 G N -0.651 108.385 108.800 0.395 0.000 2.699 181 G HA2 0.188 4.150 3.960 0.003 0.000 0.686 181 G HA3 0.188 4.150 3.960 0.003 0.000 0.686 181 G C -0.640 174.426 174.900 0.278 0.000 1.301 181 G CA -0.404 44.864 45.100 0.280 0.000 0.816 181 G HN 0.849 nan 8.290 nan 0.000 0.595 182 S N -1.397 114.442 115.700 0.232 0.000 2.588 182 S HA 0.781 5.253 4.470 0.003 0.000 0.269 182 S C -0.281 174.445 174.600 0.211 0.000 1.157 182 S CA 0.032 58.375 58.200 0.239 0.000 0.824 182 S CB 1.586 64.938 63.200 0.254 0.000 1.126 182 S HN 1.657 nan 8.310 nan 0.000 0.464 183 T N 3.205 117.895 114.554 0.228 0.000 2.871 183 T HA 0.199 4.550 4.350 0.003 0.000 0.296 183 T C -0.375 174.431 174.700 0.177 0.000 0.998 183 T CA 0.105 62.312 62.100 0.178 0.000 1.162 183 T CB -0.017 68.971 68.868 0.200 0.000 0.947 183 T HN 0.464 nan 8.240 nan 0.000 0.536 184 Q N 2.425 122.272 119.800 0.077 0.000 2.271 184 Q HA 0.328 4.670 4.340 0.003 0.000 0.258 184 Q C -1.026 174.962 176.000 -0.019 0.000 0.936 184 Q CA -0.271 55.592 55.803 0.099 0.000 0.909 184 Q CB 1.355 30.158 28.738 0.107 0.000 1.253 184 Q HN 0.679 nan 8.270 nan 0.000 0.440 185 Y N 1.998 122.334 120.300 0.061 0.000 2.334 185 Y HA 0.436 4.987 4.550 0.003 0.000 0.336 185 Y C 0.234 176.192 175.900 0.097 0.000 0.960 185 Y CA -0.469 57.678 58.100 0.078 0.000 1.164 185 Y CB 1.204 39.670 38.460 0.009 0.000 1.155 185 Y HN 0.423 nan 8.280 nan 0.000 0.478 186 I N 4.876 125.585 120.570 0.231 0.000 2.330 186 I HA 0.363 4.534 4.170 0.003 0.000 0.289 186 I C -0.134 176.140 176.117 0.262 0.000 1.001 186 I CA -0.711 60.717 61.300 0.214 0.000 1.193 186 I CB 1.025 39.111 38.000 0.143 0.000 1.345 186 I HN 0.475 nan 8.210 nan 0.000 0.461 187 R N 6.027 126.684 120.500 0.262 0.000 2.267 187 R HA 0.485 4.826 4.340 0.003 0.000 0.319 187 R C -1.093 175.341 176.300 0.224 0.000 1.067 187 R CA -0.000 56.261 56.100 0.268 0.000 0.936 187 R CB 0.671 31.130 30.300 0.265 0.000 1.006 187 R HN 0.456 nan 8.270 nan 0.000 0.452 188 F N 0.757 120.657 119.950 -0.084 0.000 2.678 188 F HA 0.366 4.894 4.527 0.003 0.000 0.308 188 F C -1.402 174.224 175.800 -0.291 0.000 1.118 188 F CA -0.556 57.073 58.000 -0.618 0.000 0.959 188 F CB 2.139 40.900 39.000 -0.399 0.000 1.305 188 F HN 0.351 nan 8.300 nan 0.000 0.443 189 S N 4.644 119.319 115.700 -1.708 0.000 2.571 189 S HA 0.563 5.035 4.470 0.003 0.000 0.284 189 S C -2.591 171.392 174.600 -1.027 0.000 1.128 189 S CA -1.349 56.462 58.200 -0.648 0.000 0.970 189 S CB 2.176 65.493 63.200 0.194 0.000 1.039 189 S HN 0.509 nan 8.310 nan 0.000 0.485 190 P HA 0.250 nan 4.420 nan 0.000 0.261 190 P C -0.081 177.104 177.300 -0.192 0.000 1.268 190 P CA 0.170 63.095 63.100 -0.291 0.000 0.833 190 P CB 0.218 31.818 31.700 -0.167 0.000 1.231 191 D N -0.584 119.731 120.400 -0.142 0.000 2.339 191 D HA 0.151 4.793 4.640 0.003 0.000 0.217 191 D C 0.140 176.011 176.300 -0.716 0.000 1.050 191 D CA 0.576 54.371 54.000 -0.341 0.000 0.856 191 D CB 0.126 40.757 40.800 -0.283 0.000 0.922 191 D HN 0.221 nan 8.370 nan 0.000 0.518 192 F N -0.811 119.049 119.950 -0.149 0.000 2.626 192 F HA 0.423 4.951 4.527 0.003 0.000 0.311 192 F C 0.361 176.025 175.800 -0.227 0.000 1.088 192 F CA -0.817 57.070 58.000 -0.188 0.000 0.949 192 F CB 2.405 41.246 39.000 -0.265 0.000 1.322 192 F HN -0.447 nan 8.300 nan 0.000 0.461 193 T N 0.460 114.959 114.554 -0.092 0.000 2.762 193 T HA 0.704 5.056 4.350 0.003 0.000 0.301 193 T C -1.872 172.603 174.700 -0.375 0.000 1.299 193 T CA -0.565 61.385 62.100 -0.251 0.000 1.005 193 T CB 0.844 69.815 68.868 0.171 0.000 1.377 193 T HN 0.264 nan 8.240 nan 0.000 0.504 194 F N 0.380 120.534 119.950 0.341 0.000 2.507 194 F HA 0.725 5.253 4.527 0.003 0.000 0.327 194 F C 1.072 177.125 175.800 0.421 0.000 1.068 194 F CA -0.763 57.435 58.000 0.329 0.000 0.965 194 F CB 1.520 40.656 39.000 0.227 0.000 1.192 194 F HN 0.676 nan 8.300 nan 0.000 0.476 195 G N 0.661 109.821 108.800 0.600 0.000 2.412 195 G HA2 0.614 4.575 3.960 0.003 0.000 0.318 195 G HA3 0.614 4.575 3.960 0.003 0.000 0.318 195 G C -1.583 173.577 174.900 0.433 0.000 1.146 195 G CA -0.473 44.920 45.100 0.489 0.000 0.882 195 G HN 0.596 nan 8.290 nan 0.000 0.501 196 F N -1.144 118.950 119.950 0.240 0.000 2.664 196 F HA 0.753 5.282 4.527 0.003 0.000 0.317 196 F C -0.610 175.303 175.800 0.188 0.000 1.108 196 F CA -1.504 56.608 58.000 0.186 0.000 0.957 196 F CB 1.535 40.625 39.000 0.151 0.000 1.365 196 F HN 0.258 nan 8.300 nan 0.000 0.475 197 E N 1.504 121.894 120.200 0.316 0.000 2.179 197 E HA 0.128 4.480 4.350 0.003 0.000 0.275 197 E C 0.557 177.313 176.600 0.260 0.000 0.945 197 E CA -0.306 56.210 56.400 0.193 0.000 0.792 197 E CB 1.777 31.569 29.700 0.153 0.000 1.125 197 E HN 0.823 nan 8.360 nan 0.000 0.397 198 E N 1.129 121.425 120.200 0.160 0.000 2.268 198 E HA -0.062 4.290 4.350 0.003 0.000 0.195 198 E C -0.040 176.612 176.600 0.087 0.000 0.995 198 E CA 0.514 56.956 56.400 0.069 0.000 0.836 198 E CB 0.118 29.792 29.700 -0.044 0.000 0.763 198 E HN 0.013 nan 8.360 nan 0.000 0.491 199 S N 1.263 117.023 115.700 0.101 0.000 2.475 199 S HA 0.206 4.678 4.470 0.003 0.000 0.281 199 S C 0.805 175.454 174.600 0.082 0.000 1.198 199 S CA -0.618 57.629 58.200 0.079 0.000 1.063 199 S CB 1.396 64.639 63.200 0.070 0.000 0.972 199 S HN 0.174 nan 8.310 nan 0.000 0.486 200 L N 4.583 125.845 121.223 0.066 0.000 2.012 200 L HA -0.121 4.221 4.340 0.003 0.000 0.210 200 L C 2.050 178.958 176.870 0.064 0.000 1.073 200 L CA 1.983 56.859 54.840 0.060 0.000 0.748 200 L CB -0.535 41.548 42.059 0.039 0.000 0.891 200 L HN 0.756 nan 8.230 nan 0.000 0.431 201 E N -1.305 118.931 120.200 0.061 0.000 2.204 201 E HA -0.187 4.165 4.350 0.003 0.000 0.195 201 E C 2.093 178.731 176.600 0.063 0.000 0.990 201 E CA 1.332 57.771 56.400 0.066 0.000 0.821 201 E CB -0.072 29.663 29.700 0.059 0.000 0.750 201 E HN 0.447 nan 8.360 nan 0.000 0.477 202 V N 0.856 120.807 119.914 0.061 0.000 2.446 202 V HA -0.162 3.959 4.120 0.003 0.000 0.244 202 V C 1.878 178.013 176.094 0.067 0.000 1.039 202 V CA 1.683 64.014 62.300 0.051 0.000 1.045 202 V CB -0.282 31.576 31.823 0.058 0.000 0.681 202 V HN 0.150 nan 8.190 nan 0.000 0.459 203 D N 0.767 121.227 120.400 0.100 0.000 2.178 203 D HA -0.157 4.485 4.640 0.003 0.000 0.201 203 D C 2.008 178.384 176.300 0.127 0.000 0.980 203 D CA 1.768 55.845 54.000 0.128 0.000 0.842 203 D CB 0.009 40.899 40.800 0.150 0.000 0.948 203 D HN 0.570 nan 8.370 nan 0.000 0.472 204 T N -2.741 111.886 114.554 0.121 0.000 3.144 204 T HA 0.057 4.409 4.350 0.003 0.000 0.249 204 T C 0.542 175.419 174.700 0.294 0.000 1.089 204 T CA -0.581 61.632 62.100 0.187 0.000 0.989 204 T CB -0.132 68.806 68.868 0.117 0.000 0.992 204 T HN -0.063 nan 8.240 nan 0.000 0.540 205 N N 2.132 120.881 118.700 0.082 0.000 2.408 205 N HA 0.263 5.005 4.740 0.003 0.000 0.280 205 N C -2.135 173.064 175.510 -0.518 0.000 1.002 205 N CA -2.158 50.724 53.050 -0.281 0.000 0.907 205 N CB 2.698 41.053 38.487 -0.221 0.000 1.161 205 N HN -0.038 nan 8.380 nan 0.000 0.488 206 P HA -0.001 nan 4.420 nan 0.000 0.234 206 P C 0.847 177.809 177.300 -0.564 0.000 1.167 206 P CA 0.725 63.040 63.100 -1.308 0.000 0.763 206 P CB 0.540 31.075 31.700 -1.942 0.000 0.835 207 L N -1.854 119.097 121.223 -0.453 0.000 2.664 207 L HA 0.273 4.615 4.340 0.003 0.000 0.233 207 L C 1.020 177.816 176.870 -0.124 0.000 1.113 207 L CA 0.022 54.729 54.840 -0.221 0.000 0.896 207 L CB 0.071 42.010 42.059 -0.201 0.000 1.163 207 L HN -0.125 nan 8.230 nan 0.000 0.497 208 L N -0.202 120.946 121.223 -0.124 0.000 2.342 208 L HA 0.806 5.148 4.340 0.003 0.000 0.271 208 L C 0.185 177.049 176.870 -0.010 0.000 1.008 208 L CA -0.708 54.101 54.840 -0.053 0.000 0.818 208 L CB 1.815 43.848 42.059 -0.044 0.000 1.296 208 L HN 0.087 nan 8.230 nan 0.000 0.427 209 G N 1.118 109.922 108.800 0.007 0.000 2.721 209 G HA2 0.084 4.046 3.960 0.003 0.000 0.686 209 G HA3 0.084 4.046 3.960 0.003 0.000 0.686 209 G C -0.049 174.867 174.900 0.027 0.000 1.236 209 G CA -0.145 44.971 45.100 0.027 0.000 0.786 209 G HN 0.990 nan 8.290 nan 0.000 0.616 210 A N 0.374 123.205 122.820 0.018 0.000 2.382 210 A HA 0.745 5.067 4.320 0.003 0.000 0.228 210 A C 1.939 179.534 177.584 0.018 0.000 1.217 210 A CA 1.495 53.531 52.037 -0.001 0.000 0.923 210 A CB -0.011 18.977 19.000 -0.020 0.000 0.979 210 A HN 2.999 nan 8.150 nan 0.000 0.515 211 G N 0.560 109.391 108.800 0.051 0.000 2.842 211 G HA2 -0.188 3.774 3.960 0.003 0.000 0.242 211 G HA3 -0.188 3.774 3.960 0.003 0.000 0.242 211 G C 0.462 175.379 174.900 0.028 0.000 1.135 211 G CA 0.471 45.626 45.100 0.093 0.000 1.048 211 G HN 0.471 nan 8.290 nan 0.000 0.530 212 K N -0.861 119.485 120.400 -0.090 0.000 2.057 212 K HA 0.097 4.419 4.320 0.003 0.000 0.207 212 K C 0.560 176.792 176.600 -0.613 0.000 1.049 212 K CA 0.850 56.965 56.287 -0.286 0.000 0.931 212 K CB -0.015 32.344 32.500 -0.235 0.000 0.714 212 K HN 0.360 nan 8.250 nan 0.000 0.440 213 F N 0.116 119.713 119.950 -0.589 0.000 2.425 213 F HA 0.431 4.959 4.527 0.003 0.000 0.331 213 F C 0.079 175.396 175.800 -0.805 0.000 1.085 213 F CA -1.102 56.405 58.000 -0.821 0.000 1.028 213 F CB 1.642 39.958 39.000 -1.140 0.000 1.177 213 F HN -0.066 nan 8.300 nan 0.000 0.487 214 A N 1.683 124.222 122.820 -0.468 0.000 2.305 214 A HA 0.591 4.913 4.320 0.003 0.000 0.322 214 A C -0.268 177.502 177.584 0.311 0.000 1.187 214 A CA -0.567 51.317 52.037 -0.255 0.000 0.825 214 A CB 0.311 18.779 19.000 -0.886 0.000 1.164 214 A HN 0.698 nan 8.150 nan 0.000 0.498 215 T N 1.968 116.838 114.554 0.525 0.000 2.916 215 T HA 0.101 4.453 4.350 0.003 0.000 0.303 215 T C 0.068 175.061 174.700 0.487 0.000 1.025 215 T CA 0.282 62.713 62.100 0.551 0.000 1.142 215 T CB 0.305 69.473 68.868 0.499 0.000 0.947 215 T HN 0.654 nan 8.240 nan 0.000 0.544 216 D N 3.560 124.220 120.400 0.434 0.000 2.343 216 D HA 0.122 4.764 4.640 0.003 0.000 0.255 216 D C -1.507 174.956 176.300 0.271 0.000 1.187 216 D CA -2.230 52.014 54.000 0.406 0.000 0.875 216 D CB 1.508 42.457 40.800 0.249 0.000 1.136 216 D HN 0.133 nan 8.370 nan 0.000 0.469 217 P HA -0.146 nan 4.420 nan 0.000 0.218 217 P C 0.863 178.229 177.300 0.111 0.000 1.146 217 P CA 1.241 64.469 63.100 0.213 0.000 0.813 217 P CB 0.230 31.979 31.700 0.083 0.000 0.778 218 A N -0.857 121.925 122.820 -0.063 0.000 1.969 218 A HA -0.130 4.192 4.320 0.003 0.000 0.218 218 A C 2.271 179.752 177.584 -0.173 0.000 1.169 218 A CA 1.528 53.402 52.037 -0.271 0.000 0.635 218 A CB -1.535 17.065 19.000 -0.666 0.000 0.810 218 A HN 0.053 nan 8.150 nan 0.000 0.445 219 V N -0.295 119.612 119.914 -0.012 0.000 2.358 219 V HA -0.202 3.920 4.120 0.003 0.000 0.246 219 V C 2.735 178.902 176.094 0.121 0.000 1.047 219 V CA 2.403 64.797 62.300 0.156 0.000 1.035 219 V CB -1.238 30.728 31.823 0.238 0.000 0.658 219 V HN 0.598 nan 8.190 nan 0.000 0.452 220 T N 0.715 115.391 114.554 0.203 0.000 2.684 220 T HA -0.215 4.137 4.350 0.003 0.000 0.267 220 T C 1.900 176.710 174.700 0.183 0.000 1.036 220 T CA 1.942 64.237 62.100 0.325 0.000 1.148 220 T CB -0.376 68.843 68.868 0.584 0.000 0.863 220 T HN 0.293 nan 8.240 nan 0.000 0.436 221 L N 1.433 122.584 121.223 -0.120 0.000 2.056 221 L HA 0.136 4.478 4.340 0.003 0.000 0.207 221 L C 2.618 179.228 176.870 -0.435 0.000 1.078 221 L CA 1.814 56.288 54.840 -0.610 0.000 0.749 221 L CB -1.130 40.316 42.059 -1.021 0.000 0.901 221 L HN 0.225 nan 8.230 nan 0.000 0.433 222 A N -1.261 121.308 122.820 -0.418 0.000 1.908 222 A HA -0.327 3.994 4.320 0.003 0.000 0.218 222 A C 2.279 179.632 177.584 -0.385 0.000 1.181 222 A CA 1.882 53.540 52.037 -0.632 0.000 0.627 222 A CB -1.139 17.199 19.000 -1.103 0.000 0.818 222 A HN 0.756 nan 8.150 nan 0.000 0.445 223 H N -0.332 118.601 119.070 -0.229 0.000 2.319 223 H HA -0.138 4.420 4.556 0.003 0.000 0.299 223 H C 1.943 177.215 175.328 -0.093 0.000 1.092 223 H CA 2.011 57.997 56.048 -0.103 0.000 1.302 223 H CB 0.095 29.909 29.762 0.085 0.000 1.373 223 H HN 0.389 nan 8.280 nan 0.000 0.497 224 E N 0.490 120.786 120.200 0.161 0.000 2.106 224 E HA -0.116 4.235 4.350 0.003 0.000 0.192 224 E C 2.539 179.129 176.600 -0.018 0.000 0.984 224 E CA 0.777 57.281 56.400 0.174 0.000 0.806 224 E CB -0.218 29.571 29.700 0.148 0.000 0.750 224 E HN 0.569 nan 8.360 nan 0.000 0.458 225 L N 0.353 121.471 121.223 -0.176 0.000 2.201 225 L HA -0.111 4.231 4.340 0.003 0.000 0.212 225 L C 2.417 179.161 176.870 -0.209 0.000 1.105 225 L CA 0.610 55.331 54.840 -0.198 0.000 0.775 225 L CB -0.319 41.552 42.059 -0.313 0.000 0.913 225 L HN 0.084 nan 8.230 nan 0.000 0.440 226 I N -1.197 119.191 120.570 -0.304 0.000 2.252 226 I HA -0.287 3.885 4.170 0.003 0.000 0.245 226 I C 2.637 178.377 176.117 -0.629 0.000 1.102 226 I CA 0.959 62.006 61.300 -0.422 0.000 1.385 226 I CB -0.458 37.277 38.000 -0.443 0.000 1.064 226 I HN 0.295 nan 8.210 nan 0.000 0.414 227 H N 0.722 119.553 119.070 -0.398 0.000 2.352 227 H HA -0.112 4.445 4.556 0.003 0.000 0.299 227 H C 2.366 177.618 175.328 -0.126 0.000 1.097 227 H CA 1.647 57.538 56.048 -0.260 0.000 1.311 227 H CB -0.370 29.354 29.762 -0.064 0.000 1.377 227 H HN 0.361 nan 8.280 nan 0.000 0.504 228 A N 0.811 123.663 122.820 0.053 0.000 1.908 228 A HA -0.151 4.171 4.320 0.003 0.000 0.218 228 A C 2.863 180.510 177.584 0.104 0.000 1.181 228 A CA 1.816 53.902 52.037 0.082 0.000 0.627 228 A CB -1.221 17.814 19.000 0.058 0.000 0.818 228 A HN 0.486 nan 8.150 nan 0.000 0.445 229 G N -0.961 107.862 108.800 0.039 0.000 2.446 229 G HA2 -0.267 3.694 3.960 0.003 0.000 0.217 229 G HA3 -0.267 3.694 3.960 0.003 0.000 0.217 229 G C 1.362 176.448 174.900 0.310 0.000 1.168 229 G CA 1.227 46.431 45.100 0.173 0.000 0.771 229 G HN 0.802 nan 8.290 nan 0.000 0.551 230 H N 0.193 119.357 119.070 0.157 0.000 2.319 230 H HA -0.028 4.529 4.556 0.003 0.000 0.299 230 H C 3.005 178.439 175.328 0.177 0.000 1.092 230 H CA 1.142 57.261 56.048 0.117 0.000 1.302 230 H CB 0.055 29.851 29.762 0.056 0.000 1.373 230 H HN 0.248 nan 8.280 nan 0.000 0.497 231 R N 0.464 121.145 120.500 0.302 0.000 2.115 231 R HA -0.049 4.292 4.340 0.003 0.000 0.230 231 R C 2.282 178.724 176.300 0.237 0.000 1.111 231 R CA 0.739 56.986 56.100 0.244 0.000 0.976 231 R CB -0.087 30.332 30.300 0.200 0.000 0.870 231 R HN 0.283 nan 8.270 nan 0.000 0.445 232 L N -0.767 120.591 121.223 0.225 0.000 2.217 232 L HA -0.126 4.216 4.340 0.003 0.000 0.211 232 L C 1.109 177.987 176.870 0.014 0.000 1.107 232 L CA 1.071 55.983 54.840 0.120 0.000 0.783 232 L CB -0.000 42.100 42.059 0.069 0.000 0.919 232 L HN 0.209 nan 8.230 nan 0.000 0.442 233 Y N -0.511 119.927 120.300 0.231 0.000 2.524 233 Y HA 0.254 4.805 4.550 0.003 0.000 0.266 233 Y C 1.603 177.742 175.900 0.398 0.000 1.180 233 Y CA 0.120 58.402 58.100 0.304 0.000 1.244 233 Y CB 0.263 38.911 38.460 0.313 0.000 1.125 233 Y HN 0.170 nan 8.280 nan 0.000 0.524 234 G N 2.182 111.218 108.800 0.394 0.000 2.341 234 G HA2 -0.309 3.653 3.960 0.003 0.000 0.292 234 G HA3 -0.309 3.653 3.960 0.003 0.000 0.292 234 G C 0.540 175.593 174.900 0.254 0.000 1.021 234 G CA 0.945 46.258 45.100 0.354 0.000 0.905 234 G HN 0.704 nan 8.290 nan 0.000 0.508 235 I N -3.278 117.320 120.570 0.047 0.000 3.833 235 I HA 0.742 4.914 4.170 0.003 0.000 0.328 235 I C 0.980 176.824 176.117 -0.455 0.000 1.554 235 I CA -0.266 60.658 61.300 -0.626 0.000 1.116 235 I CB 0.419 38.137 38.000 -0.469 0.000 1.182 235 I HN 0.315 nan 8.210 nan 0.000 0.459 236 A N 1.944 124.739 122.820 -0.042 0.000 2.462 236 A HA 0.538 4.860 4.320 0.003 0.000 0.243 236 A C 0.121 177.755 177.584 0.083 0.000 1.076 236 A CA -0.114 51.956 52.037 0.056 0.000 0.773 236 A CB 0.179 19.277 19.000 0.163 0.000 1.010 236 A HN 0.481 nan 8.150 nan 0.000 0.493 237 I N 2.425 123.002 120.570 0.012 0.000 2.441 237 I HA 0.032 4.204 4.170 0.003 0.000 0.287 237 I C 0.832 176.963 176.117 0.023 0.000 1.049 237 I CA -0.507 60.764 61.300 -0.049 0.000 1.381 237 I CB 0.550 38.415 38.000 -0.224 0.000 1.409 237 I HN 0.690 nan 8.210 nan 0.000 0.523 238 N N 9.113 127.833 118.700 0.035 0.000 2.359 238 N HA -0.027 4.715 4.740 0.003 0.000 0.261 238 N C -1.426 174.102 175.510 0.030 0.000 1.267 238 N CA -0.931 52.150 53.050 0.052 0.000 0.864 238 N CB 1.080 39.597 38.487 0.050 0.000 1.063 238 N HN 0.378 nan 8.380 nan 0.000 0.474 239 P HA -0.159 nan 4.420 nan 0.000 0.223 239 P C 0.533 177.825 177.300 -0.013 0.000 1.144 239 P CA 1.210 64.317 63.100 0.012 0.000 0.783 239 P CB -0.128 31.585 31.700 0.021 0.000 0.771 240 N N -0.883 117.815 118.700 -0.004 0.000 2.494 240 N HA -0.055 4.687 4.740 0.003 0.000 0.182 240 N C 0.538 176.016 175.510 -0.055 0.000 1.076 240 N CA -0.164 52.876 53.050 -0.017 0.000 0.908 240 N CB -0.171 38.319 38.487 0.006 0.000 0.967 240 N HN -0.128 nan 8.380 nan 0.000 0.449 241 R N 2.129 122.590 120.500 -0.067 0.000 2.220 241 R HA 0.206 4.547 4.340 0.003 0.000 0.340 241 R C -0.208 175.753 176.300 -0.566 0.000 1.076 241 R CA -0.292 55.706 56.100 -0.170 0.000 0.920 241 R CB 0.781 31.156 30.300 0.125 0.000 1.062 241 R HN 0.166 nan 8.270 nan 0.000 0.469 242 V N -0.041 119.483 119.914 -0.650 0.000 3.074 242 V HA 0.628 4.750 4.120 0.003 0.000 0.314 242 V C -0.713 175.050 176.094 -0.551 0.000 1.117 242 V CA -1.328 60.614 62.300 -0.596 0.000 1.014 242 V CB 2.324 34.016 31.823 -0.219 0.000 1.057 242 V HN 0.432 nan 8.190 nan 0.000 0.438 243 F N 3.287 123.042 119.950 -0.326 0.000 2.388 243 F HA 0.600 5.129 4.527 0.003 0.000 0.358 243 F C 0.590 176.366 175.800 -0.040 0.000 1.122 243 F CA -1.638 56.356 58.000 -0.010 0.000 1.056 243 F CB 1.358 40.469 39.000 0.186 0.000 1.155 243 F HN 0.742 nan 8.300 nan 0.000 0.461 244 K N 6.075 126.212 120.400 -0.437 0.000 2.166 244 K HA 0.328 4.650 4.320 0.003 0.000 0.273 244 K C -0.726 175.242 176.600 -1.054 0.000 1.095 244 K CA -0.463 55.520 56.287 -0.506 0.000 0.985 244 K CB -0.030 32.331 32.500 -0.232 0.000 1.172 244 K HN 0.433 nan 8.250 nan 0.000 0.401 245 V N 4.105 123.383 119.914 -1.060 0.000 2.539 245 V HA -0.163 3.959 4.120 0.003 0.000 0.294 245 V C 0.450 176.219 176.094 -0.540 0.000 0.994 245 V CA 0.414 62.093 62.300 -1.035 0.000 1.169 245 V CB -1.082 30.454 31.823 -0.478 0.000 0.898 245 V HN 0.968 nan 8.190 nan 0.000 0.471 246 N N 1.825 120.258 118.700 -0.446 0.000 2.241 246 N HA 0.041 4.783 4.740 0.003 0.000 0.238 246 N C 0.619 176.106 175.510 -0.038 0.000 1.244 246 N CA 0.165 53.123 53.050 -0.153 0.000 0.880 246 N CB 0.548 38.991 38.487 -0.074 0.000 1.179 246 N HN 0.615 nan 8.380 nan 0.000 0.513 247 T N -3.948 110.571 114.554 -0.058 0.000 3.132 247 T HA 0.247 4.599 4.350 0.003 0.000 0.274 247 T C 0.051 174.745 174.700 -0.010 0.000 1.011 247 T CA -0.543 61.572 62.100 0.025 0.000 0.899 247 T CB -0.164 68.775 68.868 0.118 0.000 1.089 247 T HN 0.167 nan 8.240 nan 0.000 0.543 248 N N 0.494 119.170 118.700 -0.039 0.000 2.599 248 N HA 0.435 5.177 4.740 0.003 0.000 0.283 248 N C 0.851 176.408 175.510 0.078 0.000 1.160 248 N CA 0.094 53.169 53.050 0.041 0.000 0.869 248 N CB 1.858 40.337 38.487 -0.012 0.000 1.448 248 N HN 0.100 nan 8.380 nan 0.000 0.535 249 A N 3.096 125.902 122.820 -0.024 0.000 2.032 249 A HA -0.172 4.150 4.320 0.003 0.000 0.221 249 A C 0.985 178.462 177.584 -0.178 0.000 1.165 249 A CA 1.412 53.349 52.037 -0.167 0.000 0.645 249 A CB -0.539 18.258 19.000 -0.338 0.000 0.807 249 A HN 0.730 nan 8.150 nan 0.000 0.453 250 Y N -2.692 117.708 120.300 0.166 0.000 2.337 250 Y HA -0.080 4.472 4.550 0.003 0.000 0.293 250 Y C 2.199 178.250 175.900 0.253 0.000 1.123 250 Y CA 1.147 59.347 58.100 0.167 0.000 1.201 250 Y CB -0.568 37.966 38.460 0.123 0.000 1.011 250 Y HN 0.367 nan 8.280 nan 0.000 0.545 251 Y N 0.591 121.045 120.300 0.257 0.000 2.184 251 Y HA -0.178 4.374 4.550 0.003 0.000 0.290 251 Y C 2.240 178.157 175.900 0.027 0.000 1.129 251 Y CA 1.354 59.526 58.100 0.121 0.000 1.144 251 Y CB -0.538 37.916 38.460 -0.011 0.000 0.995 251 Y HN 0.162 nan 8.280 nan 0.000 0.513 252 E N 0.035 120.328 120.200 0.153 0.000 2.070 252 E HA -0.280 4.072 4.350 0.003 0.000 0.197 252 E C 2.090 178.701 176.600 0.019 0.000 1.004 252 E CA 1.961 58.383 56.400 0.035 0.000 0.805 252 E CB -0.454 29.240 29.700 -0.010 0.000 0.744 252 E HN 0.603 nan 8.360 nan 0.000 0.451 253 M N -0.436 119.176 119.600 0.019 0.000 2.539 253 M HA 0.003 4.484 4.480 0.003 0.000 0.261 253 M C 1.909 178.221 176.300 0.021 0.000 1.069 253 M CA 1.349 56.654 55.300 0.007 0.000 1.081 253 M CB 0.128 32.726 32.600 -0.003 0.000 1.412 253 M HN -0.124 nan 8.290 nan 0.000 0.482 254 S N -0.047 115.673 115.700 0.033 0.000 2.559 254 S HA 0.404 4.876 4.470 0.003 0.000 0.226 254 S C 1.276 175.878 174.600 0.003 0.000 1.000 254 S CA 0.373 58.585 58.200 0.020 0.000 0.948 254 S CB -0.210 63.006 63.200 0.026 0.000 0.870 254 S HN 0.839 nan 8.310 nan 0.000 0.497 255 G N 1.850 110.651 108.800 0.002 0.000 2.203 255 G HA2 -0.238 3.724 3.960 0.003 0.000 0.263 255 G HA3 -0.238 3.724 3.960 0.003 0.000 0.263 255 G C 0.013 174.903 174.900 -0.017 0.000 1.012 255 G CA 0.493 45.585 45.100 -0.013 0.000 0.749 255 G HN 0.547 nan 8.290 nan 0.000 0.512 256 L N 0.102 121.321 121.223 -0.006 0.000 2.499 256 L HA 0.304 4.645 4.340 0.003 0.000 0.273 256 L C 0.786 177.673 176.870 0.030 0.000 1.195 256 L CA 0.536 55.369 54.840 -0.011 0.000 0.882 256 L CB 0.362 42.344 42.059 -0.128 0.000 1.133 256 L HN 0.348 nan 8.230 nan 0.000 0.483 257 E N 2.499 122.705 120.200 0.011 0.000 2.277 257 E HA 0.636 4.988 4.350 0.003 0.000 0.266 257 E C -1.314 175.321 176.600 0.057 0.000 0.901 257 E CA -0.862 55.528 56.400 -0.017 0.000 0.782 257 E CB 2.941 32.609 29.700 -0.054 0.000 1.228 257 E HN 0.203 nan 8.360 nan 0.000 0.424 258 V N 1.777 121.739 119.914 0.079 0.000 2.588 258 V HA 0.212 4.334 4.120 0.003 0.000 0.304 258 V C -0.023 176.134 176.094 0.105 0.000 1.042 258 V CA -0.888 61.513 62.300 0.168 0.000 0.877 258 V CB 1.790 33.790 31.823 0.294 0.000 0.996 258 V HN 0.850 nan 8.190 nan 0.000 0.425 259 S N 3.859 119.598 115.700 0.065 0.000 2.568 259 S HA 0.230 4.702 4.470 0.003 0.000 0.282 259 S C 0.825 175.495 174.600 0.117 0.000 1.338 259 S CA -0.038 58.161 58.200 -0.001 0.000 1.045 259 S CB 0.262 63.478 63.200 0.026 0.000 0.873 259 S HN 0.417 nan 8.310 nan 0.000 0.516 260 F N 1.241 121.248 119.950 0.095 0.000 2.216 260 F HA 0.053 4.582 4.527 0.003 0.000 0.300 260 F C 2.483 178.292 175.800 0.016 0.000 1.085 260 F CA 1.243 59.286 58.000 0.073 0.000 1.326 260 F CB -1.342 37.703 39.000 0.075 0.000 1.027 260 F HN 0.745 nan 8.300 nan 0.000 0.497 261 E N 0.673 120.987 120.200 0.191 0.000 2.118 261 E HA -0.204 4.148 4.350 0.003 0.000 0.195 261 E C 1.967 178.676 176.600 0.182 0.000 0.992 261 E CA 1.630 58.119 56.400 0.149 0.000 0.804 261 E CB -0.199 29.591 29.700 0.150 0.000 0.741 261 E HN 0.218 nan 8.360 nan 0.000 0.458 262 E N 0.020 120.289 120.200 0.114 0.000 2.072 262 E HA -0.084 4.267 4.350 0.003 0.000 0.190 262 E C 2.311 178.839 176.600 -0.119 0.000 0.982 262 E CA 0.751 57.107 56.400 -0.073 0.000 0.803 262 E CB -0.251 29.204 29.700 -0.409 0.000 0.755 262 E HN 0.381 nan 8.360 nan 0.000 0.453 263 L N 0.550 121.791 121.223 0.031 0.000 2.083 263 L HA -0.131 4.211 4.340 0.003 0.000 0.209 263 L C 2.815 179.763 176.870 0.130 0.000 1.083 263 L CA 1.200 56.119 54.840 0.131 0.000 0.752 263 L CB -0.410 41.789 42.059 0.234 0.000 0.899 263 L HN 0.068 nan 8.230 nan 0.000 0.433 264 R N -0.100 120.449 120.500 0.082 0.000 2.066 264 R HA -0.147 4.194 4.340 0.003 0.000 0.232 264 R C 2.165 178.484 176.300 0.032 0.000 1.131 264 R CA 1.986 58.099 56.100 0.022 0.000 0.955 264 R CB -0.377 29.895 30.300 -0.048 0.000 0.851 264 R HN 0.175 nan 8.270 nan 0.000 0.432 265 T N 0.688 115.256 114.554 0.023 0.000 2.746 265 T HA -0.157 4.194 4.350 0.003 0.000 0.267 265 T C 1.291 175.951 174.700 -0.067 0.000 1.039 265 T CA 1.549 63.573 62.100 -0.126 0.000 1.142 265 T CB -0.346 68.198 68.868 -0.540 0.000 0.866 265 T HN 0.287 nan 8.240 nan 0.000 0.444 266 F N 1.468 121.402 119.950 -0.026 0.000 2.146 266 F HA 0.224 4.753 4.527 0.003 0.000 0.298 266 F C 1.625 177.466 175.800 0.069 0.000 1.096 266 F CA 1.250 59.309 58.000 0.098 0.000 1.275 266 F CB -0.600 38.500 39.000 0.167 0.000 1.008 266 F HN 0.393 nan 8.300 nan 0.000 0.480 267 G N -0.352 108.528 108.800 0.132 0.000 2.512 267 G HA2 0.165 4.127 3.960 0.003 0.000 0.240 267 G HA3 0.165 4.127 3.960 0.003 0.000 0.240 267 G C 0.772 175.760 174.900 0.146 0.000 1.246 267 G CA 0.031 45.150 45.100 0.031 0.000 0.919 267 G HN 1.498 nan 8.290 nan 0.000 0.577 268 G N -1.215 107.609 108.800 0.040 0.000 2.614 268 G HA2 -0.285 3.676 3.960 0.003 0.000 0.303 268 G HA3 -0.285 3.676 3.960 0.003 0.000 0.303 268 G C 1.039 175.994 174.900 0.092 0.000 1.270 268 G CA 1.706 46.868 45.100 0.104 0.000 0.988 268 G HN 2.187 nan 8.290 nan 0.000 0.551 269 H N 1.446 120.542 119.070 0.043 0.000 2.462 269 H HA -0.032 4.526 4.556 0.003 0.000 0.292 269 H C 2.351 177.542 175.328 -0.227 0.000 1.049 269 H CA 1.994 57.974 56.048 -0.113 0.000 1.334 269 H CB -0.138 29.559 29.762 -0.108 0.000 1.404 269 H HN 0.489 nan 8.280 nan 0.000 0.544 270 D N 0.683 121.152 120.400 0.116 0.000 2.149 270 D HA -0.110 4.532 4.640 0.003 0.000 0.198 270 D C 2.210 178.516 176.300 0.010 0.000 0.990 270 D CA 1.344 55.448 54.000 0.173 0.000 0.839 270 D CB -0.391 40.597 40.800 0.313 0.000 0.948 270 D HN 0.460 nan 8.370 nan 0.000 0.460 271 A N 0.553 123.355 122.820 -0.030 0.000 2.070 271 A HA -0.177 4.145 4.320 0.003 0.000 0.220 271 A C 1.864 179.308 177.584 -0.234 0.000 1.159 271 A CA 1.123 53.109 52.037 -0.085 0.000 0.656 271 A CB -0.352 18.608 19.000 -0.067 0.000 0.800 271 A HN 0.157 nan 8.150 nan 0.000 0.453 272 K N -1.183 118.953 120.400 -0.440 0.000 2.504 272 K HA -0.007 4.314 4.320 0.003 0.000 0.195 272 K C 0.531 176.789 176.600 -0.570 0.000 1.036 272 K CA 0.579 56.536 56.287 -0.550 0.000 0.984 272 K CB -0.206 31.826 32.500 -0.779 0.000 0.788 272 K HN 0.502 nan 8.250 nan 0.000 0.488 273 F N 0.876 120.586 119.950 -0.400 0.000 2.748 273 F HA 0.092 4.621 4.527 0.003 0.000 0.299 273 F C 0.810 176.343 175.800 -0.444 0.000 1.154 273 F CA 0.194 57.861 58.000 -0.555 0.000 1.446 273 F CB -0.049 38.336 39.000 -1.025 0.000 1.112 273 F HN -0.129 nan 8.300 nan 0.000 0.584 274 I N 1.508 121.914 120.570 -0.272 0.000 2.291 274 I HA 0.122 4.294 4.170 0.003 0.000 0.290 274 I C -0.250 175.708 176.117 -0.265 0.000 1.050 274 I CA -1.060 59.969 61.300 -0.452 0.000 1.245 274 I CB 0.266 37.972 38.000 -0.489 0.000 1.405 274 I HN 0.016 nan 8.210 nan 0.000 0.478 275 D N 3.780 124.061 120.400 -0.199 0.000 2.378 275 D HA 0.026 4.668 4.640 0.003 0.000 0.238 275 D C 1.002 177.224 176.300 -0.129 0.000 1.180 275 D CA -0.362 53.561 54.000 -0.128 0.000 0.895 275 D CB 0.826 41.584 40.800 -0.069 0.000 1.192 275 D HN 0.360 nan 8.370 nan 0.000 0.438 276 S N 0.254 115.893 115.700 -0.101 0.000 2.374 276 S HA -0.178 4.294 4.470 0.003 0.000 0.227 276 S C 1.822 176.364 174.600 -0.097 0.000 1.037 276 S CA 0.931 59.079 58.200 -0.088 0.000 1.024 276 S CB -0.478 62.680 63.200 -0.071 0.000 0.861 276 S HN 0.478 nan 8.310 nan 0.000 0.456 277 L N 1.045 122.208 121.223 -0.100 0.000 1.976 277 L HA -0.204 4.138 4.340 0.003 0.000 0.209 277 L C 2.815 179.574 176.870 -0.185 0.000 1.071 277 L CA 1.507 56.278 54.840 -0.114 0.000 0.746 277 L CB -0.625 41.381 42.059 -0.088 0.000 0.890 277 L HN 0.328 nan 8.230 nan 0.000 0.432 278 Q N -0.526 119.135 119.800 -0.231 0.000 2.124 278 Q HA -0.261 4.081 4.340 0.003 0.000 0.202 278 Q C 2.118 177.784 176.000 -0.557 0.000 0.977 278 Q CA 1.581 57.117 55.803 -0.446 0.000 0.850 278 Q CB -0.030 28.493 28.738 -0.358 0.000 0.901 278 Q HN 0.320 nan 8.270 nan 0.000 0.429 279 E N 0.853 120.924 120.200 -0.215 0.000 2.106 279 E HA -0.170 4.182 4.350 0.003 0.000 0.192 279 E C 1.446 178.046 176.600 -0.001 0.000 0.984 279 E CA 1.249 57.656 56.400 0.012 0.000 0.806 279 E CB -0.043 29.667 29.700 0.017 0.000 0.750 279 E HN 0.273 nan 8.360 nan 0.000 0.458 280 N N 0.669 119.316 118.700 -0.089 0.000 2.142 280 N HA -0.172 4.569 4.740 0.003 0.000 0.186 280 N C 1.686 177.138 175.510 -0.097 0.000 1.023 280 N CA 1.258 54.263 53.050 -0.074 0.000 0.852 280 N CB -0.345 38.092 38.487 -0.083 0.000 0.998 280 N HN 0.421 nan 8.380 nan 0.000 0.424 281 E N 0.126 120.202 120.200 -0.208 0.000 2.058 281 E HA -0.176 4.176 4.350 0.003 0.000 0.194 281 E C 1.410 177.935 176.600 -0.125 0.000 0.997 281 E CA 1.070 57.331 56.400 -0.231 0.000 0.801 281 E CB -0.059 29.393 29.700 -0.413 0.000 0.746 281 E HN 0.167 nan 8.360 nan 0.000 0.450 282 F N 0.888 120.840 119.950 0.003 0.000 2.102 282 F HA -0.062 4.467 4.527 0.003 0.000 0.298 282 F C 2.678 178.515 175.800 0.062 0.000 1.105 282 F CA 1.272 59.294 58.000 0.036 0.000 1.239 282 F CB -0.932 38.200 39.000 0.219 0.000 0.991 282 F HN 0.012 nan 8.300 nan 0.000 0.474 283 R N 0.319 120.920 120.500 0.168 0.000 2.083 283 R HA -0.197 4.145 4.340 0.003 0.000 0.237 283 R C 2.237 178.531 176.300 -0.010 0.000 1.137 283 R CA 1.514 57.521 56.100 -0.155 0.000 0.951 283 R CB -0.693 29.500 30.300 -0.179 0.000 0.851 283 R HN 0.285 nan 8.270 nan 0.000 0.434 284 L N 0.132 121.356 121.223 0.001 0.000 2.093 284 L HA -0.163 4.178 4.340 0.003 0.000 0.208 284 L C 1.985 178.869 176.870 0.025 0.000 1.085 284 L CA 1.693 56.537 54.840 0.008 0.000 0.755 284 L CB -0.860 41.194 42.059 -0.007 0.000 0.904 284 L HN 0.228 nan 8.230 nan 0.000 0.435 285 Y N -0.901 119.327 120.300 -0.119 0.000 2.128 285 Y HA -0.336 4.216 4.550 0.003 0.000 0.284 285 Y C 2.186 177.959 175.900 -0.212 0.000 1.154 285 Y CA 2.198 60.175 58.100 -0.204 0.000 1.149 285 Y CB -0.466 37.801 38.460 -0.322 0.000 0.976 285 Y HN 0.283 nan 8.280 nan 0.000 0.505 286 Y N -1.776 118.621 120.300 0.162 0.000 2.373 286 Y HA -0.171 4.381 4.550 0.003 0.000 0.293 286 Y C 2.247 177.988 175.900 -0.265 0.000 1.129 286 Y CA 1.015 59.164 58.100 0.082 0.000 1.226 286 Y CB -1.249 37.389 38.460 0.297 0.000 1.000 286 Y HN 0.343 nan 8.280 nan 0.000 0.549 287 Y N 1.333 121.295 120.300 -0.563 0.000 2.181 287 Y HA -0.229 4.323 4.550 0.003 0.000 0.288 287 Y C 1.905 177.463 175.900 -0.570 0.000 1.146 287 Y CA 1.568 58.910 58.100 -1.263 0.000 1.164 287 Y CB -0.584 37.273 38.460 -1.006 0.000 0.982 287 Y HN 0.031 nan 8.280 nan 0.000 0.515 288 N N 0.374 118.791 118.700 -0.473 0.000 2.188 288 N HA -0.147 4.595 4.740 0.003 0.000 0.184 288 N C 1.669 176.976 175.510 -0.339 0.000 1.018 288 N CA 1.258 54.038 53.050 -0.449 0.000 0.858 288 N CB -0.219 38.080 38.487 -0.314 0.000 0.989 288 N HN 0.316 nan 8.380 nan 0.000 0.426 289 K N 0.559 120.813 120.400 -0.243 0.000 2.097 289 K HA -0.047 4.274 4.320 0.003 0.000 0.206 289 K C 1.838 178.448 176.600 0.016 0.000 1.049 289 K CA 0.651 56.891 56.287 -0.080 0.000 0.933 289 K CB -0.540 32.019 32.500 0.098 0.000 0.717 289 K HN 0.162 nan 8.250 nan 0.000 0.442 290 F N 1.746 121.531 119.950 -0.275 0.000 2.234 290 F HA -0.079 4.449 4.527 0.003 0.000 0.299 290 F C 2.130 177.691 175.800 -0.399 0.000 1.087 290 F CA 0.958 58.762 58.000 -0.328 0.000 1.340 290 F CB -0.296 38.600 39.000 -0.174 0.000 1.031 290 F HN 0.004 nan 8.300 nan 0.000 0.500 291 K N -0.044 120.192 120.400 -0.273 0.000 2.057 291 K HA -0.148 4.173 4.320 0.003 0.000 0.206 291 K C 1.697 178.164 176.600 -0.221 0.000 1.050 291 K CA 1.493 57.598 56.287 -0.303 0.000 0.935 291 K CB -0.239 32.005 32.500 -0.425 0.000 0.715 291 K HN 0.140 nan 8.250 nan 0.000 0.439 292 D N 0.997 121.271 120.400 -0.210 0.000 2.144 292 D HA -0.144 4.498 4.640 0.003 0.000 0.199 292 D C 1.901 178.080 176.300 -0.200 0.000 0.984 292 D CA 1.099 55.004 54.000 -0.159 0.000 0.834 292 D CB -0.119 40.608 40.800 -0.121 0.000 0.955 292 D HN 0.221 nan 8.370 nan 0.000 0.465 293 I N 1.276 121.632 120.570 -0.356 0.000 2.252 293 I HA -0.211 3.961 4.170 0.003 0.000 0.245 293 I C 2.563 178.425 176.117 -0.425 0.000 1.102 293 I CA 0.805 61.716 61.300 -0.648 0.000 1.385 293 I CB -0.229 37.062 38.000 -1.181 0.000 1.064 293 I HN -0.092 nan 8.210 nan 0.000 0.414 294 A N 0.968 123.614 122.820 -0.289 0.000 1.933 294 A HA -0.218 4.103 4.320 0.003 0.000 0.218 294 A C 2.520 180.114 177.584 0.017 0.000 1.175 294 A CA 2.221 54.208 52.037 -0.084 0.000 0.628 294 A CB -0.772 18.202 19.000 -0.043 0.000 0.814 294 A HN 0.531 nan 8.150 nan 0.000 0.444 295 S N -1.192 114.484 115.700 -0.041 0.000 2.387 295 S HA -0.123 4.348 4.470 0.003 0.000 0.226 295 S C 1.829 176.442 174.600 0.021 0.000 1.026 295 S CA 1.755 59.950 58.200 -0.008 0.000 0.972 295 S CB -1.115 62.064 63.200 -0.034 0.000 0.814 295 S HN 0.449 nan 8.310 nan 0.000 0.477 296 T N 2.879 117.437 114.554 0.007 0.000 2.788 296 T HA 0.126 4.478 4.350 0.003 0.000 0.268 296 T C 1.642 176.423 174.700 0.135 0.000 1.044 296 T CA 1.332 63.475 62.100 0.072 0.000 1.139 296 T CB -0.486 68.438 68.868 0.094 0.000 0.867 296 T HN 0.314 nan 8.240 nan 0.000 0.454 297 L N 0.974 122.296 121.223 0.164 0.000 2.217 297 L HA -0.036 4.306 4.340 0.003 0.000 0.211 297 L C 2.472 179.465 176.870 0.206 0.000 1.107 297 L CA 0.715 55.717 54.840 0.271 0.000 0.783 297 L CB -0.432 41.877 42.059 0.416 0.000 0.919 297 L HN 0.206 nan 8.230 nan 0.000 0.442 298 N N 0.430 119.207 118.700 0.128 0.000 2.216 298 N HA -0.121 4.621 4.740 0.003 0.000 0.183 298 N C 1.373 176.893 175.510 0.017 0.000 1.017 298 N CA 1.070 54.131 53.050 0.018 0.000 0.861 298 N CB -0.023 38.464 38.487 -0.001 0.000 0.986 298 N HN 0.336 nan 8.380 nan 0.000 0.428 299 K N 0.712 121.137 120.400 0.042 0.000 2.505 299 K HA 0.203 4.525 4.320 0.003 0.000 0.192 299 K C 0.172 176.803 176.600 0.051 0.000 1.025 299 K CA -0.178 56.132 56.287 0.038 0.000 1.086 299 K CB 0.367 32.891 32.500 0.040 0.000 0.840 299 K HN 0.063 nan 8.250 nan 0.000 0.514 300 A N 1.150 124.010 122.820 0.068 0.000 2.328 300 A HA 0.267 4.589 4.320 0.003 0.000 0.284 300 A C 0.432 178.048 177.584 0.054 0.000 1.160 300 A CA -0.212 51.870 52.037 0.076 0.000 0.818 300 A CB 0.659 19.724 19.000 0.108 0.000 1.087 300 A HN 0.030 nan 8.150 nan 0.000 0.504 301 K N 0.134 120.564 120.400 0.051 0.000 2.538 301 K HA 0.170 4.491 4.320 0.003 0.000 0.215 301 K C 0.182 176.811 176.600 0.047 0.000 1.345 301 K CA 0.942 57.253 56.287 0.040 0.000 0.985 301 K CB 0.776 33.294 32.500 0.030 0.000 1.116 301 K HN 0.800 nan 8.250 nan 0.000 0.582 302 S N -0.780 114.955 115.700 0.059 0.000 2.667 302 S HA 0.704 5.176 4.470 0.003 0.000 0.292 302 S C -0.960 173.694 174.600 0.090 0.000 1.126 302 S CA -0.849 57.390 58.200 0.065 0.000 0.881 302 S CB 1.912 65.146 63.200 0.058 0.000 1.132 302 S HN 0.069 nan 8.310 nan 0.000 0.492 303 I N 0.912 121.545 120.570 0.105 0.000 2.827 303 I HA 0.554 4.726 4.170 0.003 0.000 0.298 303 I C -1.682 174.534 176.117 0.165 0.000 1.235 303 I CA -1.073 60.324 61.300 0.162 0.000 1.021 303 I CB 2.056 40.153 38.000 0.163 0.000 1.259 303 I HN 0.652 nan 8.210 nan 0.000 0.427 304 V N 6.220 126.257 119.914 0.205 0.000 2.509 304 V HA 0.861 4.983 4.120 0.003 0.000 0.284 304 V C 0.656 176.850 176.094 0.168 0.000 1.047 304 V CA 0.616 62.996 62.300 0.132 0.000 0.952 304 V CB 0.501 32.357 31.823 0.055 0.000 0.988 304 V HN 1.142 nan 8.190 nan 0.000 0.469 305 G N 3.884 112.748 108.800 0.106 0.000 2.712 305 G HA2 -0.058 3.903 3.960 0.003 0.000 0.683 305 G HA3 -0.058 3.903 3.960 0.003 0.000 0.683 305 G C 0.080 175.048 174.900 0.114 0.000 1.320 305 G CA -0.082 45.082 45.100 0.106 0.000 0.847 305 G HN 1.510 nan 8.290 nan 0.000 0.553 306 T N -3.673 110.935 114.554 0.090 0.000 3.231 306 T HA 0.397 4.749 4.350 0.003 0.000 0.292 306 T C 1.791 176.524 174.700 0.056 0.000 1.001 306 T CA 1.251 63.389 62.100 0.064 0.000 0.920 306 T CB 0.158 69.047 68.868 0.036 0.000 1.140 306 T HN 1.743 nan 8.240 nan 0.000 0.525 307 T N -0.698 113.916 114.554 0.101 0.000 3.118 307 T HA 0.604 4.955 4.350 0.003 0.000 0.260 307 T C 0.732 175.453 174.700 0.034 0.000 1.139 307 T CA 0.314 62.466 62.100 0.087 0.000 1.085 307 T CB -0.192 68.775 68.868 0.165 0.000 0.934 307 T HN 0.920 nan 8.240 nan 0.000 0.518 308 A N 0.788 123.629 122.820 0.035 0.000 2.569 308 A HA 0.597 4.919 4.320 0.003 0.000 0.292 308 A C -0.296 177.295 177.584 0.012 0.000 1.032 308 A CA -0.589 51.420 52.037 -0.046 0.000 0.669 308 A CB 0.332 19.317 19.000 -0.026 0.000 1.290 308 A HN 0.619 nan 8.150 nan 0.000 0.422 309 S N 0.330 116.043 115.700 0.021 0.000 2.632 309 S HA 0.492 4.963 4.470 0.003 0.000 0.271 309 S C 1.085 175.719 174.600 0.056 0.000 1.260 309 S CA 0.041 58.270 58.200 0.049 0.000 1.010 309 S CB 1.062 64.292 63.200 0.050 0.000 0.965 309 S HN 1.899 nan 8.310 nan 0.000 0.534 310 L N 0.980 122.234 121.223 0.052 0.000 2.013 310 L HA -0.148 4.194 4.340 0.003 0.000 0.212 310 L C 2.545 179.447 176.870 0.053 0.000 1.073 310 L CA 1.935 56.803 54.840 0.047 0.000 0.753 310 L CB -0.942 41.152 42.059 0.059 0.000 0.890 310 L HN 0.747 nan 8.230 nan 0.000 0.432 311 Q N -1.508 118.332 119.800 0.068 0.000 2.170 311 Q HA -0.246 4.096 4.340 0.003 0.000 0.203 311 Q C 2.186 178.225 176.000 0.065 0.000 0.976 311 Q CA 1.925 57.774 55.803 0.076 0.000 0.858 311 Q CB -0.614 28.167 28.738 0.072 0.000 0.907 311 Q HN 0.682 nan 8.270 nan 0.000 0.433 312 Y N 0.587 120.856 120.300 -0.052 0.000 2.200 312 Y HA -0.174 4.378 4.550 0.003 0.000 0.290 312 Y C 2.104 177.900 175.900 -0.174 0.000 1.137 312 Y CA 1.301 59.343 58.100 -0.097 0.000 1.163 312 Y CB 0.025 38.419 38.460 -0.109 0.000 0.988 312 Y HN -0.005 nan 8.280 nan 0.000 0.518 313 M N 0.270 119.763 119.600 -0.177 0.000 2.200 313 M HA -0.151 4.330 4.480 0.003 0.000 0.265 313 M C 1.931 178.104 176.300 -0.212 0.000 1.066 313 M CA 1.501 56.565 55.300 -0.394 0.000 1.127 313 M CB -1.012 31.287 32.600 -0.502 0.000 1.379 313 M HN 0.199 nan 8.290 nan 0.000 0.420 314 K N 0.137 120.535 120.400 -0.003 0.000 2.103 314 K HA -0.169 4.152 4.320 0.003 0.000 0.207 314 K C 1.888 178.513 176.600 0.041 0.000 1.048 314 K CA 1.318 57.715 56.287 0.184 0.000 0.930 314 K CB -0.317 32.379 32.500 0.326 0.000 0.716 314 K HN 0.375 nan 8.250 nan 0.000 0.444 315 N N 1.105 119.758 118.700 -0.078 0.000 2.216 315 N HA -0.125 4.617 4.740 0.003 0.000 0.183 315 N C 1.799 177.122 175.510 -0.312 0.000 1.017 315 N CA 0.745 53.698 53.050 -0.161 0.000 0.861 315 N CB 0.037 38.424 38.487 -0.166 0.000 0.986 315 N HN -0.031 nan 8.380 nan 0.000 0.428 316 V N 0.473 120.081 119.914 -0.512 0.000 2.490 316 V HA -0.167 3.955 4.120 0.003 0.000 0.250 316 V C 1.475 177.238 176.094 -0.552 0.000 1.061 316 V CA 1.441 63.363 62.300 -0.631 0.000 1.064 316 V CB -0.625 30.671 31.823 -0.879 0.000 0.670 316 V HN 0.197 nan 8.190 nan 0.000 0.461 317 F N -0.003 119.837 119.950 -0.183 0.000 2.664 317 F HA 0.133 4.662 4.527 0.003 0.000 0.296 317 F C 2.178 177.915 175.800 -0.106 0.000 1.125 317 F CA 1.065 59.027 58.000 -0.063 0.000 1.444 317 F CB -0.381 38.709 39.000 0.150 0.000 1.114 317 F HN 0.088 nan 8.300 nan 0.000 0.576 318 K N 0.862 121.170 120.400 -0.153 0.000 2.148 318 K HA -0.145 4.177 4.320 0.003 0.000 0.204 318 K C 1.624 178.153 176.600 -0.118 0.000 1.050 318 K CA 1.490 57.585 56.287 -0.320 0.000 0.942 318 K CB 0.013 32.214 32.500 -0.499 0.000 0.724 318 K HN 0.281 nan 8.250 nan 0.000 0.446 319 E N 0.549 120.679 120.200 -0.116 0.000 2.046 319 E HA -0.164 4.188 4.350 0.003 0.000 0.190 319 E C 2.005 178.584 176.600 -0.036 0.000 0.982 319 E CA 0.856 57.213 56.400 -0.072 0.000 0.800 319 E CB 0.011 29.644 29.700 -0.111 0.000 0.756 319 E HN 0.240 nan 8.360 nan 0.000 0.449 320 K N 0.644 120.986 120.400 -0.098 0.000 2.009 320 K HA -0.177 4.145 4.320 0.003 0.000 0.210 320 K C 1.429 177.970 176.600 -0.099 0.000 1.049 320 K CA 1.467 57.662 56.287 -0.152 0.000 0.929 320 K CB -0.108 32.141 32.500 -0.419 0.000 0.714 320 K HN 0.130 nan 8.250 nan 0.000 0.440 321 Y N 0.653 121.017 120.300 0.105 0.000 2.490 321 Y HA 0.238 4.790 4.550 0.003 0.000 0.281 321 Y C 0.249 176.254 175.900 0.176 0.000 1.174 321 Y CA 0.114 58.275 58.100 0.102 0.000 1.295 321 Y CB -0.025 38.328 38.460 -0.178 0.000 1.062 321 Y HN 0.050 nan 8.280 nan 0.000 0.522 322 L N -0.048 121.295 121.223 0.200 0.000 3.678 322 L HA -0.299 4.043 4.340 0.003 0.000 0.425 322 L C -0.307 176.660 176.870 0.163 0.000 1.240 322 L CA 0.024 54.958 54.840 0.156 0.000 0.876 322 L CB -1.918 40.245 42.059 0.172 0.000 1.766 322 L HN 0.210 nan 8.230 nan 0.000 0.917 323 L N -0.970 120.318 121.223 0.108 0.000 2.476 323 L HA 0.288 4.630 4.340 0.003 0.000 0.255 323 L C 1.032 177.963 176.870 0.101 0.000 1.218 323 L CA 0.158 55.051 54.840 0.088 0.000 0.819 323 L CB 0.782 42.809 42.059 -0.053 0.000 1.119 323 L HN 0.124 nan 8.230 nan 0.000 0.485 324 S N -0.219 115.575 115.700 0.156 0.000 2.578 324 S HA 0.379 4.850 4.470 0.003 0.000 0.301 324 S C -0.683 174.073 174.600 0.261 0.000 1.091 324 S CA -0.669 57.633 58.200 0.171 0.000 1.032 324 S CB 1.851 65.135 63.200 0.139 0.000 1.064 324 S HN 0.538 nan 8.310 nan 0.000 0.508 325 E N 1.919 122.258 120.200 0.232 0.000 2.218 325 E HA 0.303 4.655 4.350 0.003 0.000 0.263 325 E C -1.378 175.283 176.600 0.101 0.000 0.879 325 E CA -0.729 55.805 56.400 0.223 0.000 0.762 325 E CB 0.849 30.717 29.700 0.281 0.000 1.166 325 E HN 0.699 nan 8.360 nan 0.000 0.415 326 D N 1.887 122.320 120.400 0.054 0.000 2.411 326 D HA 0.014 4.656 4.640 0.003 0.000 0.251 326 D C 1.394 177.697 176.300 0.005 0.000 1.201 326 D CA -0.006 54.011 54.000 0.029 0.000 0.996 326 D CB 0.624 41.435 40.800 0.019 0.000 1.101 326 D HN 0.433 nan 8.370 nan 0.000 0.504 327 T N -2.734 111.823 114.554 0.005 0.000 2.778 327 T HA -0.197 4.155 4.350 0.003 0.000 0.269 327 T C 1.594 176.283 174.700 -0.019 0.000 1.050 327 T CA 1.323 63.422 62.100 -0.002 0.000 1.137 327 T CB -0.772 68.097 68.868 0.002 0.000 0.860 327 T HN 0.266 nan 8.240 nan 0.000 0.468 328 S N 0.610 116.293 115.700 -0.028 0.000 2.660 328 S HA 0.404 4.875 4.470 0.003 0.000 0.223 328 S C 1.585 176.137 174.600 -0.080 0.000 0.963 328 S CA 0.336 58.510 58.200 -0.044 0.000 0.932 328 S CB -0.584 62.593 63.200 -0.038 0.000 0.775 328 S HN 1.090 nan 8.310 nan 0.000 0.531 329 G N 1.347 110.089 108.800 -0.097 0.000 2.176 329 G HA2 -0.247 3.715 3.960 0.003 0.000 0.252 329 G HA3 -0.247 3.715 3.960 0.003 0.000 0.252 329 G C -0.205 174.494 174.900 -0.336 0.000 1.024 329 G CA 0.005 44.995 45.100 -0.184 0.000 0.755 329 G HN 0.364 nan 8.290 nan 0.000 0.507 330 K N -0.491 119.765 120.400 -0.239 0.000 2.159 330 K HA 0.743 5.064 4.320 0.003 0.000 0.266 330 K C 0.050 176.558 176.600 -0.153 0.000 0.975 330 K CA -0.708 55.431 56.287 -0.247 0.000 0.865 330 K CB 0.533 32.974 32.500 -0.098 0.000 1.087 330 K HN 0.036 nan 8.250 nan 0.000 0.446 331 F N 0.839 120.800 119.950 0.018 0.000 2.379 331 F HA 0.509 5.038 4.527 0.003 0.000 0.332 331 F C 0.840 176.646 175.800 0.010 0.000 1.096 331 F CA -0.584 57.430 58.000 0.023 0.000 1.105 331 F CB 1.338 40.354 39.000 0.026 0.000 1.189 331 F HN 0.524 nan 8.300 nan 0.000 0.515 332 S N 0.162 116.005 115.700 0.238 0.000 2.607 332 S HA 0.811 5.283 4.470 0.003 0.000 0.273 332 S C -1.534 173.142 174.600 0.126 0.000 1.148 332 S CA -0.974 57.302 58.200 0.127 0.000 0.833 332 S CB 1.492 64.752 63.200 0.100 0.000 1.130 332 S HN 0.295 nan 8.310 nan 0.000 0.470 333 V N 1.681 121.652 119.914 0.095 0.000 2.394 333 V HA 0.450 4.571 4.120 0.003 0.000 0.282 333 V C -0.350 175.886 176.094 0.236 0.000 1.031 333 V CA -0.427 61.972 62.300 0.166 0.000 0.881 333 V CB 1.066 32.936 31.823 0.078 0.000 0.982 333 V HN 0.993 nan 8.190 nan 0.000 0.451 334 D N 3.258 123.809 120.400 0.250 0.000 2.249 334 D HA 0.205 4.847 4.640 0.003 0.000 0.246 334 D C 1.057 177.507 176.300 0.249 0.000 1.114 334 D CA -0.270 53.856 54.000 0.210 0.000 0.854 334 D CB 1.246 42.142 40.800 0.161 0.000 1.132 334 D HN 0.527 nan 8.370 nan 0.000 0.461 335 K N 3.291 123.786 120.400 0.159 0.000 2.032 335 K HA -0.147 4.174 4.320 0.003 0.000 0.209 335 K C 1.677 178.335 176.600 0.097 0.000 1.048 335 K CA 1.103 57.420 56.287 0.050 0.000 0.927 335 K CB -0.032 32.410 32.500 -0.097 0.000 0.712 335 K HN 0.562 nan 8.250 nan 0.000 0.441 336 L N 0.779 122.046 121.223 0.073 0.000 2.017 336 L HA -0.216 4.126 4.340 0.003 0.000 0.208 336 L C 2.500 179.415 176.870 0.076 0.000 1.073 336 L CA 1.578 56.450 54.840 0.054 0.000 0.745 336 L CB -0.332 41.750 42.059 0.039 0.000 0.894 336 L HN 0.180 nan 8.230 nan 0.000 0.432 337 K N -0.814 119.659 120.400 0.121 0.000 2.097 337 K HA -0.189 4.133 4.320 0.003 0.000 0.205 337 K C 2.040 178.741 176.600 0.168 0.000 1.050 337 K CA 1.363 57.728 56.287 0.131 0.000 0.938 337 K CB -0.221 32.375 32.500 0.159 0.000 0.718 337 K HN 0.107 nan 8.250 nan 0.000 0.442 338 F N 2.703 122.722 119.950 0.116 0.000 2.113 338 F HA -0.182 4.347 4.527 0.003 0.000 0.297 338 F C 1.573 177.405 175.800 0.054 0.000 1.103 338 F CA 1.575 59.648 58.000 0.121 0.000 1.248 338 F CB -0.165 38.927 39.000 0.153 0.000 0.999 338 F HN -0.034 nan 8.300 nan 0.000 0.475 339 D N 0.496 120.869 120.400 -0.044 0.000 2.149 339 D HA -0.204 4.438 4.640 0.003 0.000 0.198 339 D C 2.187 178.402 176.300 -0.142 0.000 0.990 339 D CA 1.293 55.214 54.000 -0.133 0.000 0.839 339 D CB -0.395 40.392 40.800 -0.021 0.000 0.948 339 D HN 0.362 nan 8.370 nan 0.000 0.460 340 K N 0.139 120.480 120.400 -0.098 0.000 2.025 340 K HA -0.132 4.190 4.320 0.003 0.000 0.207 340 K C 2.059 178.562 176.600 -0.162 0.000 1.049 340 K CA 0.629 56.854 56.287 -0.103 0.000 0.933 340 K CB -0.142 32.326 32.500 -0.053 0.000 0.714 340 K HN 0.025 nan 8.250 nan 0.000 0.438 341 L N 0.607 121.732 121.223 -0.163 0.000 2.027 341 L HA -0.148 4.194 4.340 0.003 0.000 0.206 341 L C 2.171 178.860 176.870 -0.302 0.000 1.074 341 L CA 1.691 56.413 54.840 -0.197 0.000 0.745 341 L CB -0.945 41.073 42.059 -0.068 0.000 0.898 341 L HN 0.259 nan 8.230 nan 0.000 0.433 342 Y N 0.691 120.655 120.300 -0.559 0.000 2.165 342 Y HA -0.313 4.239 4.550 0.003 0.000 0.286 342 Y C 2.731 178.402 175.900 -0.380 0.000 1.155 342 Y CA 2.571 60.325 58.100 -0.576 0.000 1.164 342 Y CB -0.203 37.719 38.460 -0.897 0.000 0.978 342 Y HN 0.308 nan 8.280 nan 0.000 0.513 343 K N -0.499 119.747 120.400 -0.258 0.000 2.097 343 K HA -0.236 4.086 4.320 0.003 0.000 0.205 343 K C 2.151 178.525 176.600 -0.376 0.000 1.050 343 K CA 1.543 57.669 56.287 -0.270 0.000 0.938 343 K CB -0.273 32.132 32.500 -0.158 0.000 0.718 343 K HN 0.352 nan 8.250 nan 0.000 0.442 344 M N 1.406 120.758 119.600 -0.414 0.000 2.065 344 M HA -0.137 4.345 4.480 0.003 0.000 0.259 344 M C 1.726 177.502 176.300 -0.874 0.000 1.069 344 M CA 1.667 56.598 55.300 -0.615 0.000 1.110 344 M CB -0.308 31.972 32.600 -0.533 0.000 1.328 344 M HN 0.220 nan 8.290 nan 0.000 0.405 345 L N -0.971 119.889 121.223 -0.607 0.000 2.201 345 L HA -0.140 4.202 4.340 0.003 0.000 0.212 345 L C 2.119 178.892 176.870 -0.162 0.000 1.105 345 L CA 1.634 56.275 54.840 -0.331 0.000 0.775 345 L CB -0.982 40.941 42.059 -0.226 0.000 0.913 345 L HN 0.586 nan 8.230 nan 0.000 0.440 346 T N -5.463 108.863 114.554 -0.380 0.000 3.018 346 T HA 0.090 4.442 4.350 0.003 0.000 0.246 346 T C 1.508 176.073 174.700 -0.226 0.000 1.026 346 T CA 0.024 61.920 62.100 -0.341 0.000 1.081 346 T CB 0.249 68.722 68.868 -0.658 0.000 0.970 346 T HN 0.254 nan 8.240 nan 0.000 0.475 347 E N 0.360 120.405 120.200 -0.259 0.000 2.330 347 E HA 0.261 4.613 4.350 0.003 0.000 0.200 347 E C 1.741 178.226 176.600 -0.191 0.000 0.922 347 E CA -0.076 56.209 56.400 -0.192 0.000 0.935 347 E CB 0.391 29.985 29.700 -0.176 0.000 0.917 347 E HN 0.263 nan 8.360 nan 0.000 0.491 348 I N 0.706 121.104 120.570 -0.286 0.000 2.333 348 I HA -0.110 4.062 4.170 0.003 0.000 0.246 348 I C 0.541 176.556 176.117 -0.170 0.000 1.106 348 I CA 1.006 62.136 61.300 -0.285 0.000 1.411 348 I CB -0.534 37.207 38.000 -0.432 0.000 1.082 348 I HN 0.038 nan 8.210 nan 0.000 0.420 349 Y N 3.112 123.302 120.300 -0.182 0.000 2.627 349 Y HA 0.345 4.897 4.550 0.003 0.000 0.347 349 Y C 0.969 176.820 175.900 -0.083 0.000 1.099 349 Y CA -1.318 56.695 58.100 -0.144 0.000 1.408 349 Y CB -0.721 37.687 38.460 -0.086 0.000 1.247 349 Y HN 0.089 nan 8.280 nan 0.000 0.506 350 T N -2.470 112.119 114.554 0.059 0.000 2.896 350 T HA 0.304 4.656 4.350 0.003 0.000 0.297 350 T C 0.857 175.588 174.700 0.052 0.000 1.108 350 T CA -0.929 61.169 62.100 -0.002 0.000 1.004 350 T CB 2.258 71.073 68.868 -0.088 0.000 1.159 350 T HN 0.471 nan 8.240 nan 0.000 0.499 351 E N 0.500 120.660 120.200 -0.068 0.000 2.058 351 E HA -0.246 4.105 4.350 0.003 0.000 0.194 351 E C 1.343 177.838 176.600 -0.175 0.000 0.997 351 E CA 1.929 58.294 56.400 -0.057 0.000 0.801 351 E CB -0.206 29.433 29.700 -0.103 0.000 0.746 351 E HN 0.804 nan 8.360 nan 0.000 0.450 352 D N -0.126 119.990 120.400 -0.474 0.000 2.149 352 D HA -0.169 4.472 4.640 0.003 0.000 0.198 352 D C 1.734 177.962 176.300 -0.120 0.000 0.990 352 D CA 1.308 55.094 54.000 -0.355 0.000 0.839 352 D CB -0.090 40.493 40.800 -0.362 0.000 0.948 352 D HN 0.135 nan 8.370 nan 0.000 0.460 353 N N -0.767 117.871 118.700 -0.103 0.000 2.188 353 N HA -0.105 4.636 4.740 0.003 0.000 0.184 353 N C 1.498 176.980 175.510 -0.048 0.000 1.018 353 N CA 0.493 53.501 53.050 -0.070 0.000 0.858 353 N CB -0.374 38.025 38.487 -0.147 0.000 0.989 353 N HN 0.252 nan 8.380 nan 0.000 0.426 354 F N 0.775 120.669 119.950 -0.093 0.000 2.234 354 F HA -0.076 4.453 4.527 0.003 0.000 0.299 354 F C 2.274 178.018 175.800 -0.093 0.000 1.087 354 F CA 0.484 58.355 58.000 -0.214 0.000 1.340 354 F CB -0.428 38.463 39.000 -0.181 0.000 1.031 354 F HN -0.174 nan 8.300 nan 0.000 0.500 355 V N 0.121 120.155 119.914 0.200 0.000 2.343 355 V HA -0.315 3.806 4.120 0.003 0.000 0.247 355 V C 2.201 178.382 176.094 0.146 0.000 1.051 355 V CA 1.851 64.272 62.300 0.202 0.000 1.036 355 V CB -0.601 31.276 31.823 0.090 0.000 0.654 355 V HN 0.294 nan 8.190 nan 0.000 0.451 356 K N -0.728 119.714 120.400 0.070 0.000 2.097 356 K HA -0.137 4.185 4.320 0.003 0.000 0.206 356 K C 2.055 178.601 176.600 -0.090 0.000 1.049 356 K CA 1.608 57.884 56.287 -0.017 0.000 0.933 356 K CB -0.316 32.132 32.500 -0.087 0.000 0.717 356 K HN 0.378 nan 8.250 nan 0.000 0.442 357 F N -0.199 119.648 119.950 -0.172 0.000 2.206 357 F HA -0.063 4.466 4.527 0.003 0.000 0.298 357 F C 1.785 177.528 175.800 -0.095 0.000 1.090 357 F CA 0.975 58.840 58.000 -0.225 0.000 1.323 357 F CB -0.146 38.583 39.000 -0.451 0.000 1.028 357 F HN -0.094 nan 8.300 nan 0.000 0.492 358 F N 0.039 120.143 119.950 0.256 0.000 2.710 358 F HA 0.068 4.597 4.527 0.003 0.000 0.298 358 F C 0.919 176.818 175.800 0.165 0.000 1.137 358 F CA 0.112 58.227 58.000 0.191 0.000 1.444 358 F CB -0.677 38.436 39.000 0.188 0.000 1.111 358 F HN -0.236 nan 8.300 nan 0.000 0.580 359 K N 0.580 121.167 120.400 0.311 0.000 3.150 359 K HA -0.139 4.183 4.320 0.003 0.000 0.267 359 K C -0.433 176.435 176.600 0.446 0.000 1.028 359 K CA 0.742 57.207 56.287 0.297 0.000 0.753 359 K CB -2.346 30.287 32.500 0.221 0.000 1.288 359 K HN 0.283 nan 8.250 nan 0.000 0.473 360 V N -3.029 117.090 119.914 0.342 0.000 3.103 360 V HA 0.711 4.832 4.120 0.003 0.000 0.318 360 V C 0.316 176.246 176.094 -0.273 0.000 1.114 360 V CA -1.498 60.929 62.300 0.212 0.000 1.020 360 V CB 2.205 34.176 31.823 0.246 0.000 1.085 360 V HN 0.123 nan 8.190 nan 0.000 0.446 361 L N 2.781 123.609 121.223 -0.657 0.000 2.375 361 L HA 0.644 4.986 4.340 0.003 0.000 0.271 361 L C -0.145 176.628 176.870 -0.163 0.000 1.107 361 L CA 0.544 54.970 54.840 -0.690 0.000 0.806 361 L CB 0.857 42.415 42.059 -0.834 0.000 1.146 361 L HN 1.097 nan 8.230 nan 0.000 0.447 362 N N 1.701 120.182 118.700 -0.364 0.000 2.823 362 N HA 0.298 5.039 4.740 0.003 0.000 0.251 362 N C -1.384 173.633 175.510 -0.821 0.000 1.392 362 N CA -0.787 51.853 53.050 -0.683 0.000 0.864 362 N CB 1.921 40.292 38.487 -0.192 0.000 1.481 362 N HN 0.699 nan 8.380 nan 0.000 0.508 363 R N 1.238 121.239 120.500 -0.832 0.000 2.640 363 R HA 0.110 4.452 4.340 0.003 0.000 0.270 363 R C 0.302 176.583 176.300 -0.031 0.000 1.024 363 R CA 0.010 55.883 56.100 -0.377 0.000 1.085 363 R CB 0.518 30.703 30.300 -0.192 0.000 0.963 363 R HN 0.417 nan 8.270 nan 0.000 0.426 364 K N 0.589 120.989 120.400 -0.001 0.000 2.400 364 K HA 0.034 4.355 4.320 0.003 0.000 0.194 364 K C 0.402 177.048 176.600 0.076 0.000 1.033 364 K CA 0.629 56.985 56.287 0.115 0.000 1.021 364 K CB 0.380 32.910 32.500 0.050 0.000 0.808 364 K HN 0.770 nan 8.250 nan 0.000 0.505 365 T N -2.030 112.372 114.554 -0.254 0.000 2.853 365 T HA 0.212 4.564 4.350 0.003 0.000 0.311 365 T C -0.501 173.754 174.700 -0.743 0.000 1.307 365 T CA -0.667 61.029 62.100 -0.673 0.000 1.019 365 T CB 0.854 69.578 68.868 -0.240 0.000 1.264 365 T HN 0.065 nan 8.240 nan 0.000 0.497 366 Y N 2.747 122.475 120.300 -0.953 0.000 2.457 366 Y HA 0.434 4.986 4.550 0.003 0.000 0.292 366 Y C 1.122 176.869 175.900 -0.254 0.000 1.125 366 Y CA 0.973 58.803 58.100 -0.451 0.000 1.254 366 Y CB 0.172 38.504 38.460 -0.213 0.000 1.012 366 Y HN 0.503 nan 8.280 nan 0.000 0.555 367 L N 3.215 124.323 121.223 -0.192 0.000 2.583 367 L HA 0.142 4.484 4.340 0.003 0.000 0.239 367 L C -0.355 176.296 176.870 -0.365 0.000 1.347 367 L CA -0.372 54.257 54.840 -0.351 0.000 1.246 367 L CB -1.173 40.638 42.059 -0.413 0.000 1.496 367 L HN 0.342 nan 8.230 nan 0.000 0.413 368 N N -0.344 118.168 118.700 -0.313 0.000 3.201 368 N HA 0.496 5.238 4.740 0.003 0.000 0.344 368 N C -1.032 174.162 175.510 -0.527 0.000 1.465 368 N CA -0.654 52.238 53.050 -0.264 0.000 0.731 368 N CB 0.964 39.369 38.487 -0.138 0.000 1.677 368 N HN -0.132 nan 8.380 nan 0.000 0.631 369 F N -0.128 119.746 119.950 -0.127 0.000 2.540 369 F HA 0.349 4.878 4.527 0.003 0.000 0.317 369 F C 0.050 175.796 175.800 -0.089 0.000 1.104 369 F CA -0.763 57.055 58.000 -0.303 0.000 0.913 369 F CB 1.529 40.136 39.000 -0.655 0.000 1.170 369 F HN 0.191 nan 8.300 nan 0.000 0.450 370 D N 2.852 123.397 120.400 0.242 0.000 2.423 370 D HA 0.098 4.740 4.640 0.003 0.000 0.238 370 D C 0.557 177.162 176.300 0.508 0.000 1.142 370 D CA 0.265 54.446 54.000 0.301 0.000 0.884 370 D CB 1.347 42.196 40.800 0.081 0.000 1.199 370 D HN 0.442 nan 8.370 nan 0.000 0.438 371 K N 0.158 120.842 120.400 0.474 0.000 2.362 371 K HA 0.392 4.714 4.320 0.003 0.000 0.203 371 K C 0.278 176.992 176.600 0.190 0.000 1.198 371 K CA 0.214 56.705 56.287 0.340 0.000 0.908 371 K CB 0.763 33.395 32.500 0.220 0.000 1.236 371 K HN 0.474 nan 8.250 nan 0.000 0.487 372 A N 0.341 123.254 122.820 0.156 0.000 2.544 372 A HA 0.525 4.846 4.320 0.003 0.000 0.291 372 A C -1.747 175.709 177.584 -0.213 0.000 1.055 372 A CA -0.540 51.236 52.037 -0.436 0.000 0.651 372 A CB 1.262 19.899 19.000 -0.606 0.000 1.296 372 A HN -0.104 nan 8.150 nan 0.000 0.431 373 V N 0.801 120.392 119.914 -0.540 0.000 2.604 373 V HA 0.869 4.990 4.120 0.003 0.000 0.305 373 V C -1.635 174.122 176.094 -0.563 0.000 1.043 373 V CA -0.717 61.423 62.300 -0.267 0.000 0.888 373 V CB 1.161 32.934 31.823 -0.083 0.000 0.995 373 V HN 0.755 nan 8.190 nan 0.000 0.429 374 F N 4.490 124.385 119.950 -0.092 0.000 2.538 374 F HA 0.673 5.202 4.527 0.003 0.000 0.325 374 F C 0.073 175.858 175.800 -0.026 0.000 1.066 374 F CA -0.843 57.131 58.000 -0.043 0.000 0.946 374 F CB 1.903 40.939 39.000 0.060 0.000 1.199 374 F HN 0.371 nan 8.300 nan 0.000 0.473 375 K N 3.401 123.874 120.400 0.121 0.000 2.172 375 K HA 0.721 5.043 4.320 0.003 0.000 0.276 375 K C -0.944 175.597 176.600 -0.099 0.000 1.013 375 K CA -0.300 55.899 56.287 -0.147 0.000 0.913 375 K CB 0.601 33.004 32.500 -0.162 0.000 1.055 375 K HN 0.643 nan 8.250 nan 0.000 0.461 376 I N -0.674 119.765 120.570 -0.219 0.000 3.279 376 I HA 0.639 4.810 4.170 0.003 0.000 0.315 376 I C -1.298 174.705 176.117 -0.189 0.000 1.187 376 I CA -1.107 60.091 61.300 -0.170 0.000 0.953 376 I CB 2.442 40.421 38.000 -0.036 0.000 1.279 376 I HN 0.494 nan 8.210 nan 0.000 0.465 377 N N 1.869 120.483 118.700 -0.144 0.000 2.621 377 N HA 0.385 5.127 4.740 0.003 0.000 0.271 377 N C -0.245 175.198 175.510 -0.111 0.000 1.181 377 N CA -0.700 52.274 53.050 -0.126 0.000 0.805 377 N CB 1.180 39.609 38.487 -0.098 0.000 1.351 377 N HN 0.841 nan 8.380 nan 0.000 0.539 378 I N 0.009 120.461 120.570 -0.196 0.000 3.578 378 I HA 0.129 4.301 4.170 0.003 0.000 0.295 378 I C 0.615 176.647 176.117 -0.142 0.000 1.280 378 I CA 0.020 61.142 61.300 -0.296 0.000 1.347 378 I CB 0.199 37.701 38.000 -0.829 0.000 1.051 378 I HN 0.058 nan 8.210 nan 0.000 0.460 379 V N 1.713 121.571 119.914 -0.095 0.000 2.295 379 V HA -0.035 4.087 4.120 0.003 0.000 0.246 379 V C -1.153 174.941 176.094 -0.001 0.000 1.049 379 V CA 1.211 63.487 62.300 -0.040 0.000 1.024 379 V CB -1.843 29.960 31.823 -0.032 0.000 0.648 379 V HN 0.400 nan 8.190 nan 0.000 0.447 380 P HA 0.090 nan 4.420 nan 0.000 0.271 380 P C 0.463 177.787 177.300 0.041 0.000 1.220 380 P CA 0.306 63.417 63.100 0.018 0.000 0.768 380 P CB 0.371 32.076 31.700 0.009 0.000 0.848 381 K N 1.925 122.351 120.400 0.044 0.000 2.280 381 K HA -0.088 4.234 4.320 0.003 0.000 0.202 381 K C 1.465 178.097 176.600 0.054 0.000 1.047 381 K CA 1.337 57.658 56.287 0.056 0.000 0.942 381 K CB -0.382 32.151 32.500 0.055 0.000 0.739 381 K HN 0.385 nan 8.250 nan 0.000 0.457 382 V N -1.184 118.756 119.914 0.044 0.000 3.141 382 V HA -0.068 4.053 4.120 0.003 0.000 0.265 382 V C 1.040 177.167 176.094 0.055 0.000 1.126 382 V CA 1.311 63.636 62.300 0.041 0.000 1.141 382 V CB -0.352 31.488 31.823 0.027 0.000 0.743 382 V HN 0.175 nan 8.190 nan 0.000 0.492 383 N N -1.016 117.727 118.700 0.072 0.000 2.499 383 N HA 0.220 4.961 4.740 0.003 0.000 0.182 383 N C -0.240 175.393 175.510 0.204 0.000 1.034 383 N CA 0.629 53.748 53.050 0.115 0.000 0.882 383 N CB 0.497 39.030 38.487 0.076 0.000 1.125 383 N HN 0.726 nan 8.380 nan 0.000 0.436 384 Y N 0.032 120.298 120.300 -0.057 0.000 2.480 384 Y HA 0.396 4.947 4.550 0.003 0.000 0.329 384 Y C -1.185 174.646 175.900 -0.116 0.000 1.127 384 Y CA -0.884 57.112 58.100 -0.173 0.000 1.037 384 Y CB 1.290 39.512 38.460 -0.397 0.000 1.320 384 Y HN -0.034 nan 8.280 nan 0.000 0.446 385 T N 2.332 116.698 114.554 -0.314 0.000 2.916 385 T HA 0.440 4.792 4.350 0.003 0.000 0.292 385 T C 0.822 175.339 174.700 -0.306 0.000 1.064 385 T CA -0.765 61.247 62.100 -0.147 0.000 1.011 385 T CB 1.499 70.375 68.868 0.014 0.000 1.152 385 T HN 0.667 nan 8.240 nan 0.000 0.510 386 I N -0.116 120.299 120.570 -0.259 0.000 2.264 386 I HA -0.157 4.014 4.170 0.003 0.000 0.248 386 I C 1.773 177.619 176.117 -0.452 0.000 1.111 386 I CA 1.616 62.671 61.300 -0.408 0.000 1.382 386 I CB -0.352 37.264 38.000 -0.639 0.000 1.060 386 I HN 0.689 nan 8.210 nan 0.000 0.418 387 Y N -0.094 120.179 120.300 -0.045 0.000 2.314 387 Y HA -0.083 4.469 4.550 0.003 0.000 0.294 387 Y C 1.752 177.629 175.900 -0.038 0.000 1.119 387 Y CA 0.633 58.726 58.100 -0.012 0.000 1.179 387 Y CB -0.162 38.299 38.460 0.001 0.000 1.025 387 Y HN 0.142 nan 8.280 nan 0.000 0.541 388 D N -1.552 118.850 120.400 0.004 0.000 2.500 388 D HA 0.230 4.872 4.640 0.003 0.000 0.217 388 D C 1.515 177.671 176.300 -0.240 0.000 1.159 388 D CA 0.872 54.846 54.000 -0.044 0.000 0.828 388 D CB 0.669 41.477 40.800 0.015 0.000 1.039 388 D HN 0.312 nan 8.370 nan 0.000 0.512 389 G N 1.709 110.112 108.800 -0.661 0.000 2.583 389 G HA2 -0.391 3.570 3.960 0.003 0.000 0.292 389 G HA3 -0.391 3.570 3.960 0.003 0.000 0.292 389 G C 0.717 175.081 174.900 -0.895 0.000 1.203 389 G CA 0.329 44.581 45.100 -1.414 0.000 0.987 389 G HN 0.204 nan 8.290 nan 0.000 0.554 390 F N 1.915 121.768 119.950 -0.162 0.000 2.456 390 F HA 0.195 4.724 4.527 0.003 0.000 0.298 390 F C 1.941 177.782 175.800 0.068 0.000 1.104 390 F CA 0.957 59.008 58.000 0.085 0.000 1.435 390 F CB -0.045 39.117 39.000 0.269 0.000 1.078 390 F HN 0.147 nan 8.300 nan 0.000 0.546 391 N N 2.277 121.120 118.700 0.237 0.000 3.254 391 N HA 0.104 4.845 4.740 0.003 0.000 0.308 391 N C -0.379 175.188 175.510 0.095 0.000 1.281 391 N CA 0.115 53.275 53.050 0.182 0.000 1.212 391 N CB -0.260 38.353 38.487 0.211 0.000 1.478 391 N HN 0.200 nan 8.380 nan 0.000 0.548 392 L N 1.503 122.775 121.223 0.083 0.000 2.628 392 L HA -0.041 4.301 4.340 0.003 0.000 0.274 392 L C 1.369 178.264 176.870 0.042 0.000 1.209 392 L CA -0.038 54.832 54.840 0.050 0.000 0.930 392 L CB -0.050 42.041 42.059 0.053 0.000 1.183 392 L HN 0.258 nan 8.230 nan 0.000 0.492 393 R N 3.771 124.290 120.500 0.031 0.000 2.734 393 R HA 0.068 4.410 4.340 0.003 0.000 0.266 393 R C 0.221 176.528 176.300 0.012 0.000 1.044 393 R CA -0.502 55.608 56.100 0.018 0.000 1.128 393 R CB 0.050 30.355 30.300 0.008 0.000 1.010 393 R HN 0.706 nan 8.270 nan 0.000 0.461 394 N N -0.717 117.986 118.700 0.005 0.000 2.735 394 N HA -0.190 4.552 4.740 0.003 0.000 0.248 394 N C -0.853 174.662 175.510 0.008 0.000 1.083 394 N CA 1.809 54.860 53.050 0.003 0.000 0.703 394 N CB -1.450 37.035 38.487 -0.002 0.000 1.005 394 N HN 0.967 nan 8.380 nan 0.000 0.550 395 T N -3.985 110.577 114.554 0.014 0.000 2.812 395 T HA 0.381 4.733 4.350 0.003 0.000 0.294 395 T C 1.071 175.782 174.700 0.019 0.000 1.159 395 T CA -0.454 61.657 62.100 0.018 0.000 1.008 395 T CB 1.120 70.004 68.868 0.028 0.000 1.289 395 T HN 0.024 nan 8.240 nan 0.000 0.514 396 N N 0.404 119.116 118.700 0.020 0.000 2.571 396 N HA -0.022 4.720 4.740 0.003 0.000 0.189 396 N C 1.180 176.708 175.510 0.031 0.000 1.154 396 N CA 0.466 53.527 53.050 0.019 0.000 0.907 396 N CB -0.422 38.074 38.487 0.015 0.000 0.977 396 N HN 0.684 nan 8.380 nan 0.000 0.449 397 L N -0.517 120.733 121.223 0.045 0.000 2.607 397 L HA 0.320 4.662 4.340 0.003 0.000 0.228 397 L C 2.329 179.243 176.870 0.074 0.000 1.123 397 L CA 0.076 54.959 54.840 0.072 0.000 0.890 397 L CB -0.053 42.065 42.059 0.098 0.000 1.103 397 L HN 0.081 nan 8.230 nan 0.000 0.468 398 A N 0.932 123.777 122.820 0.042 0.000 1.873 398 A HA 0.141 4.463 4.320 0.003 0.000 0.215 398 A C 1.475 179.051 177.584 -0.012 0.000 1.186 398 A CA 1.299 53.350 52.037 0.024 0.000 0.616 398 A CB -0.276 18.730 19.000 0.009 0.000 0.823 398 A HN 0.332 nan 8.150 nan 0.000 0.442 399 A N -1.819 120.982 122.820 -0.031 0.000 2.264 399 A HA 0.515 4.836 4.320 0.003 0.000 0.304 399 A C 0.548 178.059 177.584 -0.121 0.000 1.100 399 A CA 0.016 51.997 52.037 -0.094 0.000 0.839 399 A CB -0.198 18.761 19.000 -0.069 0.000 1.121 399 A HN 0.650 nan 8.150 nan 0.000 0.496 400 N N -0.933 117.607 118.700 -0.266 0.000 2.678 400 N HA -0.240 4.502 4.740 0.003 0.000 0.249 400 N C -0.698 174.770 175.510 -0.070 0.000 1.119 400 N CA 0.876 53.774 53.050 -0.253 0.000 0.718 400 N CB -1.557 36.920 38.487 -0.017 0.000 1.060 400 N HN 0.803 nan 8.380 nan 0.000 0.552 401 F N -3.002 117.040 119.950 0.153 0.000 3.093 401 F HA -0.292 4.237 4.527 0.003 0.000 0.287 401 F C 1.217 177.172 175.800 0.259 0.000 0.882 401 F CA 0.414 58.545 58.000 0.218 0.000 1.063 401 F CB -2.131 37.006 39.000 0.229 0.000 1.097 401 F HN 0.286 nan 8.300 nan 0.000 0.604 402 N N 0.668 119.519 118.700 0.251 0.000 2.272 402 N HA -0.113 4.629 4.740 0.003 0.000 0.185 402 N C 2.166 177.767 175.510 0.151 0.000 1.014 402 N CA 1.350 54.500 53.050 0.167 0.000 0.870 402 N CB -0.456 38.084 38.487 0.088 0.000 0.975 402 N HN 0.640 nan 8.380 nan 0.000 0.433 403 G N 0.316 109.246 108.800 0.217 0.000 2.443 403 G HA2 -0.205 3.757 3.960 0.003 0.000 0.219 403 G HA3 -0.205 3.757 3.960 0.003 0.000 0.219 403 G C 1.360 176.398 174.900 0.230 0.000 1.131 403 G CA 0.287 45.536 45.100 0.248 0.000 0.775 403 G HN 0.377 nan 8.290 nan 0.000 0.547 404 Q N -0.219 119.734 119.800 0.256 0.000 2.425 404 Q HA 0.069 4.411 4.340 0.003 0.000 0.204 404 Q C 0.524 176.378 176.000 -0.243 0.000 0.933 404 Q CA -0.390 55.476 55.803 0.105 0.000 0.939 404 Q CB 0.222 29.186 28.738 0.377 0.000 1.044 404 Q HN 0.270 nan 8.270 nan 0.000 0.513 405 N N 1.668 120.218 118.700 -0.251 0.000 2.399 405 N HA -0.040 4.702 4.740 0.003 0.000 0.259 405 N C 0.771 175.930 175.510 -0.585 0.000 1.160 405 N CA 0.362 52.977 53.050 -0.725 0.000 0.946 405 N CB 1.116 39.328 38.487 -0.457 0.000 1.156 405 N HN 0.154 nan 8.380 nan 0.000 0.489 406 T N 0.489 114.546 114.554 -0.828 0.000 3.051 406 T HA -0.041 4.311 4.350 0.003 0.000 0.269 406 T C 1.081 175.579 174.700 -0.337 0.000 1.127 406 T CA 1.045 62.711 62.100 -0.724 0.000 1.107 406 T CB 0.045 68.274 68.868 -1.066 0.000 0.898 406 T HN 0.525 nan 8.240 nan 0.000 0.517 407 E N 0.251 120.254 120.200 -0.327 0.000 2.190 407 E HA 0.213 4.565 4.350 0.003 0.000 0.191 407 E C 1.939 178.461 176.600 -0.130 0.000 0.978 407 E CA 0.484 56.768 56.400 -0.192 0.000 0.839 407 E CB 0.027 29.611 29.700 -0.193 0.000 0.787 407 E HN 0.540 nan 8.360 nan 0.000 0.473 408 I N 0.908 121.391 120.570 -0.144 0.000 2.339 408 I HA -0.105 4.067 4.170 0.003 0.000 0.245 408 I C 1.419 177.513 176.117 -0.038 0.000 1.096 408 I CA 0.518 61.773 61.300 -0.075 0.000 1.408 408 I CB 0.136 38.099 38.000 -0.062 0.000 1.092 408 I HN -0.033 nan 8.210 nan 0.000 0.423 409 N N 1.880 120.565 118.700 -0.024 0.000 2.758 409 N HA -0.020 4.721 4.740 0.003 0.000 0.293 409 N C 0.956 176.506 175.510 0.067 0.000 1.273 409 N CA -0.097 52.973 53.050 0.033 0.000 1.022 409 N CB -0.480 38.065 38.487 0.096 0.000 1.334 409 N HN 0.288 nan 8.380 nan 0.000 0.519 410 N N 0.663 119.374 118.700 0.018 0.000 2.364 410 N HA -0.224 4.518 4.740 0.003 0.000 0.183 410 N C 1.424 176.936 175.510 0.004 0.000 1.022 410 N CA 1.026 54.094 53.050 0.030 0.000 0.883 410 N CB -0.348 38.135 38.487 -0.007 0.000 0.965 410 N HN 0.580 nan 8.380 nan 0.000 0.438 411 M N -1.251 118.327 119.600 -0.038 0.000 2.557 411 M HA 0.122 4.604 4.480 0.003 0.000 0.259 411 M C 0.390 176.597 176.300 -0.155 0.000 1.086 411 M CA 1.302 56.561 55.300 -0.068 0.000 1.096 411 M CB -0.410 32.160 32.600 -0.051 0.000 1.424 411 M HN -0.111 nan 8.290 nan 0.000 0.488 412 N N -0.423 118.092 118.700 -0.307 0.000 2.280 412 N HA 0.262 5.004 4.740 0.003 0.000 0.192 412 N C -1.232 173.636 175.510 -1.070 0.000 1.109 412 N CA 0.080 52.734 53.050 -0.661 0.000 0.855 412 N CB 0.497 38.466 38.487 -0.863 0.000 0.974 412 N HN 0.209 nan 8.380 nan 0.000 0.482 413 F N -0.859 118.978 119.950 -0.189 0.000 2.561 413 F HA 0.404 4.933 4.527 0.003 0.000 0.313 413 F C -0.350 175.440 175.800 -0.016 0.000 1.126 413 F CA -0.945 56.942 58.000 -0.189 0.000 0.918 413 F CB 1.992 40.670 39.000 -0.537 0.000 1.199 413 F HN -0.350 nan 8.300 nan 0.000 0.444 414 T N 2.548 117.256 114.554 0.256 0.000 2.833 414 T HA 0.223 4.575 4.350 0.003 0.000 0.297 414 T C -0.464 174.373 174.700 0.228 0.000 1.015 414 T CA -0.839 61.371 62.100 0.183 0.000 0.963 414 T CB 0.921 69.825 68.868 0.060 0.000 0.955 414 T HN 0.489 nan 8.240 nan 0.000 0.449 415 K N 3.956 124.473 120.400 0.195 0.000 2.416 415 K HA 0.240 4.562 4.320 0.003 0.000 0.283 415 K C 0.523 176.997 176.600 -0.210 0.000 1.037 415 K CA -0.153 56.031 56.287 -0.171 0.000 0.995 415 K CB 0.319 32.686 32.500 -0.222 0.000 0.938 415 K HN 0.555 nan 8.250 nan 0.000 0.475 416 L N 3.197 124.215 121.223 -0.342 0.000 2.357 416 L HA 0.201 4.543 4.340 0.003 0.000 0.211 416 L C 0.636 177.322 176.870 -0.308 0.000 1.075 416 L CA 0.233 54.895 54.840 -0.296 0.000 0.830 416 L CB 0.119 41.888 42.059 -0.484 0.000 0.996 416 L HN 0.591 nan 8.230 nan 0.000 0.467 417 K N -0.077 120.037 120.400 -0.477 0.000 2.562 417 K HA 0.296 4.617 4.320 0.003 0.000 0.267 417 K C -1.585 174.564 176.600 -0.752 0.000 0.938 417 K CA -0.611 55.385 56.287 -0.484 0.000 0.840 417 K CB 2.284 34.549 32.500 -0.393 0.000 1.390 417 K HN -0.209 nan 8.250 nan 0.000 0.428 418 N N 1.762 120.119 118.700 -0.571 0.000 2.399 418 N HA 0.418 5.160 4.740 0.003 0.000 0.295 418 N C -0.498 174.737 175.510 -0.459 0.000 1.048 418 N CA -0.432 52.305 53.050 -0.521 0.000 0.886 418 N CB 0.695 39.029 38.487 -0.254 0.000 1.185 418 N HN 0.401 nan 8.380 nan 0.000 0.487 419 F N -0.607 119.316 119.950 -0.045 0.000 2.678 419 F HA 0.230 4.759 4.527 0.003 0.000 0.291 419 F C 1.028 176.855 175.800 0.045 0.000 1.123 419 F CA -0.104 57.858 58.000 -0.063 0.000 1.395 419 F CB -0.341 38.640 39.000 -0.032 0.000 1.121 419 F HN 0.270 nan 8.300 nan 0.000 0.592 420 T N 0.706 115.416 114.554 0.261 0.000 2.908 420 T HA 0.355 4.707 4.350 0.003 0.000 0.301 420 T C 1.317 176.097 174.700 0.134 0.000 1.019 420 T CA 1.213 63.453 62.100 0.234 0.000 1.152 420 T CB 0.311 69.243 68.868 0.106 0.000 0.966 420 T HN 0.615 nan 8.240 nan 0.000 0.540 421 G N 2.368 111.261 108.800 0.156 0.000 2.258 421 G HA2 -0.248 3.713 3.960 0.003 0.000 0.233 421 G HA3 -0.248 3.713 3.960 0.003 0.000 0.233 421 G C 0.878 175.812 174.900 0.057 0.000 1.006 421 G CA 0.173 45.313 45.100 0.066 0.000 0.620 421 G HN 0.654 nan 8.290 nan 0.000 0.511 422 L N 0.409 121.648 121.223 0.028 0.000 2.478 422 L HA 0.333 4.675 4.340 0.003 0.000 0.223 422 L C 1.663 178.448 176.870 -0.143 0.000 1.140 422 L CA -0.076 54.712 54.840 -0.088 0.000 0.842 422 L CB -0.322 41.646 42.059 -0.152 0.000 0.953 422 L HN 0.216 nan 8.230 nan 0.000 0.452 423 F N 0.000 119.914 119.950 -0.060 0.000 2.286 423 F HA 0.000 4.529 4.527 0.003 0.000 0.279 423 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 423 F CB 0.000 38.898 39.000 -0.171 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574