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 2gge_1_H DATA FIRST_RESID 2 DATA SEQUENCE ALVKIVRIET FPLFHRLEKP YGDANGFKRY RTCYLIRIIT ESGIDGWGEC DATA SEQUENCE VDWLPALHVG FTKRIIPFLL GKQAGSRLSL VRTIQKWHQR AASAVSMALT DATA SEQUENCE EIAAKAADCS VCELWGGRYR EEIPVYASFQ SYSDSPQWIS RSVSNVEAQL DATA SEQUENCE KKGFEQIKVK IGGTSFKEDV RHINALQHTA GSSITMILDA NQSYDAAAAF DATA SEQUENCE KWERYFSEWT NIGWLEEPLP FDQPQDYAML RSRLSVPVAG GENMKGPAQY DATA SEQUENCE VPLLSQRCLD IIQPDVMHVN GIDEFRDCLQ LARYFGVRAS AHAYDGSLSR DATA SEQUENCE LYALFAQACL PPWSKMKNDH IEPIEWDVME NPFTDLVSLQ PSKGMVHIPK DATA SEQUENCE GKGIGTEINM EIVNRYKWDG SAYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 L N 1.698 122.924 121.223 0.005 0.000 2.611 3 L HA 0.146 4.481 4.340 -0.008 0.000 0.229 3 L C 0.363 177.232 176.870 -0.002 0.000 1.137 3 L CA 0.033 54.874 54.840 0.002 0.000 0.901 3 L CB 0.167 42.227 42.059 0.001 0.000 1.098 3 L HN 0.535 nan 8.230 nan 0.000 0.456 4 V N 1.253 121.167 119.914 -0.000 0.000 2.617 4 V HA -0.077 4.039 4.120 -0.008 0.000 0.304 4 V C 0.680 176.769 176.094 -0.008 0.000 1.040 4 V CA 0.386 62.684 62.300 -0.003 0.000 1.149 4 V CB 0.219 32.043 31.823 0.001 0.000 0.914 4 V HN 0.285 nan 8.190 nan 0.000 0.487 5 K N 4.496 124.889 120.400 -0.013 0.000 2.095 5 K HA 0.573 4.888 4.320 -0.008 0.000 0.252 5 K C -0.495 176.092 176.600 -0.023 0.000 0.977 5 K CA -0.803 55.471 56.287 -0.022 0.000 0.900 5 K CB 1.792 34.277 32.500 -0.025 0.000 1.060 5 K HN 0.477 nan 8.250 nan 0.000 0.449 6 I N 2.571 123.122 120.570 -0.032 0.000 2.452 6 I HA -0.076 4.090 4.170 -0.008 0.000 0.287 6 I C 1.355 177.454 176.117 -0.030 0.000 1.079 6 I CA -0.083 61.199 61.300 -0.030 0.000 1.387 6 I CB 0.663 38.643 38.000 -0.033 0.000 1.404 6 I HN 0.491 nan 8.210 nan 0.000 0.522 7 V N 2.773 122.671 119.914 -0.025 0.000 3.455 7 V HA 0.367 4.482 4.120 -0.008 0.000 0.250 7 V C 0.705 176.785 176.094 -0.023 0.000 1.230 7 V CA 0.050 62.337 62.300 -0.022 0.000 1.105 7 V CB 0.033 31.846 31.823 -0.018 0.000 0.850 7 V HN 0.813 nan 8.190 nan 0.000 0.461 8 R N -0.097 120.386 120.500 -0.029 0.000 2.566 8 R HA 0.712 5.047 4.340 -0.008 0.000 0.271 8 R C -2.128 174.142 176.300 -0.050 0.000 1.071 8 R CA -0.657 55.422 56.100 -0.035 0.000 0.915 8 R CB 2.278 32.557 30.300 -0.035 0.000 1.228 8 R HN 0.383 nan 8.270 nan 0.000 0.449 9 I N 2.754 123.295 120.570 -0.050 0.000 2.466 9 I HA 0.348 4.513 4.170 -0.008 0.000 0.289 9 I C -0.437 175.606 176.117 -0.123 0.000 1.026 9 I CA -0.634 60.622 61.300 -0.073 0.000 1.078 9 I CB 2.227 40.219 38.000 -0.013 0.000 1.249 9 I HN 0.490 nan 8.210 nan 0.000 0.429 10 E N 3.647 123.730 120.200 -0.196 0.000 2.212 10 E HA 0.611 4.956 4.350 -0.008 0.000 0.270 10 E C -0.688 175.607 176.600 -0.508 0.000 0.956 10 E CA -0.746 55.444 56.400 -0.351 0.000 0.825 10 E CB 2.259 31.765 29.700 -0.323 0.000 1.167 10 E HN 0.650 nan 8.360 nan 0.000 0.400 11 T N -1.278 112.826 114.554 -0.749 0.000 2.907 11 T HA 0.635 4.980 4.350 -0.008 0.000 0.292 11 T C -0.790 173.303 174.700 -1.012 0.000 1.043 11 T CA -0.798 60.889 62.100 -0.689 0.000 1.003 11 T CB 0.559 69.215 68.868 -0.353 0.000 1.084 11 T HN 0.329 nan 8.240 nan 0.000 0.483 12 F N 2.104 121.782 119.950 -0.452 0.000 2.769 12 F HA 0.368 4.890 4.527 -0.008 0.000 0.358 12 F C -2.454 173.046 175.800 -0.501 0.000 1.285 12 F CA -2.229 55.585 58.000 -0.311 0.000 1.199 12 F CB 1.510 40.469 39.000 -0.069 0.000 1.558 12 F HN 0.339 nan 8.300 nan 0.000 0.583 13 P HA 0.099 nan 4.420 nan 0.000 0.263 13 P C -0.628 176.694 177.300 0.037 0.000 1.195 13 P CA 0.449 63.411 63.100 -0.231 0.000 0.762 13 P CB 1.334 33.003 31.700 -0.052 0.000 0.799 14 L N 4.116 125.323 121.223 -0.027 0.000 2.354 14 L HA 0.633 4.969 4.340 -0.008 0.000 0.269 14 L C -0.287 176.708 176.870 0.207 0.000 1.005 14 L CA -0.933 53.971 54.840 0.107 0.000 0.819 14 L CB 1.997 43.975 42.059 -0.135 0.000 1.311 14 L HN 0.318 nan 8.230 nan 0.000 0.423 15 F N 1.652 121.845 119.950 0.406 0.000 2.588 15 F HA 0.488 5.010 4.527 -0.008 0.000 0.314 15 F C -1.034 175.128 175.800 0.604 0.000 1.134 15 F CA -0.456 57.791 58.000 0.412 0.000 0.961 15 F CB 1.625 40.805 39.000 0.299 0.000 1.239 15 F HN 0.557 nan 8.300 nan 0.000 0.448 16 H N 5.040 124.045 119.070 -0.107 0.000 2.840 16 H HA 0.422 4.973 4.556 -0.008 0.000 0.340 16 H C -1.292 173.886 175.328 -0.250 0.000 1.004 16 H CA -0.777 55.264 56.048 -0.012 0.000 1.288 16 H CB 1.253 30.849 29.762 -0.276 0.000 1.607 16 H HN 0.799 nan 8.280 nan 0.000 0.522 17 R N 5.320 125.580 120.500 -0.401 0.000 2.390 17 R HA 0.303 4.639 4.340 -0.008 0.000 0.291 17 R C -0.641 175.308 176.300 -0.585 0.000 1.070 17 R CA -0.599 55.347 56.100 -0.257 0.000 1.014 17 R CB 0.525 30.956 30.300 0.218 0.000 1.007 17 R HN 0.670 nan 8.270 nan 0.000 0.466 18 L N 4.215 125.241 121.223 -0.328 0.000 2.410 18 L HA 0.042 4.377 4.340 -0.008 0.000 0.273 18 L C 1.526 178.342 176.870 -0.089 0.000 1.152 18 L CA 0.093 54.806 54.840 -0.211 0.000 0.855 18 L CB 1.137 43.054 42.059 -0.235 0.000 1.129 18 L HN 0.838 nan 8.230 nan 0.000 0.463 19 E N 2.612 122.810 120.200 -0.002 0.000 2.058 19 E HA -0.118 4.227 4.350 -0.008 0.000 0.194 19 E C -0.094 176.524 176.600 0.029 0.000 0.997 19 E CA 1.560 57.985 56.400 0.042 0.000 0.801 19 E CB 0.351 30.105 29.700 0.091 0.000 0.746 19 E HN 0.448 nan 8.360 nan 0.000 0.450 20 K N 0.576 120.997 120.400 0.034 0.000 2.443 20 K HA 0.320 4.635 4.320 -0.008 0.000 0.252 20 K C -2.599 173.980 176.600 -0.035 0.000 0.933 20 K CA -2.146 54.152 56.287 0.019 0.000 0.792 20 K CB 2.261 34.807 32.500 0.076 0.000 1.185 20 K HN 0.001 nan 8.250 nan 0.000 0.425 21 P HA 0.166 nan 4.420 nan 0.000 0.276 21 P C -1.374 175.906 177.300 -0.033 0.000 1.261 21 P CA -0.185 62.777 63.100 -0.229 0.000 0.800 21 P CB 0.427 31.991 31.700 -0.227 0.000 1.066 22 Y N -3.365 117.037 120.300 0.169 0.000 2.656 22 Y HA 0.782 5.327 4.550 -0.008 0.000 0.334 22 Y C -0.244 175.844 175.900 0.313 0.000 1.179 22 Y CA -1.134 57.125 58.100 0.265 0.000 1.050 22 Y CB 0.867 39.436 38.460 0.182 0.000 1.308 22 Y HN 0.738 nan 8.280 nan 0.000 0.456 23 G N 0.248 109.371 108.800 0.540 0.000 2.664 23 G HA2 0.557 4.512 3.960 -0.008 0.000 0.303 23 G HA3 0.557 4.512 3.960 -0.008 0.000 0.303 23 G C -2.073 172.948 174.900 0.202 0.000 1.243 23 G CA -0.209 45.061 45.100 0.282 0.000 0.826 23 G HN 0.955 nan 8.290 nan 0.000 0.498 24 D N -2.510 117.963 120.400 0.121 0.000 2.867 24 D HA 0.597 5.232 4.640 -0.008 0.000 0.308 24 D C 1.163 177.527 176.300 0.106 0.000 1.202 24 D CA 0.275 54.375 54.000 0.166 0.000 1.035 24 D CB 0.839 41.642 40.800 0.003 0.000 1.427 24 D HN 0.864 nan 8.370 nan 0.000 0.570 25 A N -0.639 122.234 122.820 0.088 0.000 2.121 25 A HA -0.110 4.206 4.320 -0.008 0.000 0.218 25 A C 1.262 178.768 177.584 -0.131 0.000 1.154 25 A CA 0.919 52.920 52.037 -0.060 0.000 0.679 25 A CB -0.864 18.108 19.000 -0.046 0.000 0.795 25 A HN 0.488 nan 8.150 nan 0.000 0.458 26 N N -0.020 118.618 118.700 -0.105 0.000 2.461 26 N HA 0.239 4.974 4.740 -0.008 0.000 0.188 26 N C 0.853 176.268 175.510 -0.157 0.000 1.134 26 N CA 1.061 54.044 53.050 -0.112 0.000 0.878 26 N CB 0.283 38.723 38.487 -0.078 0.000 0.972 26 N HN 0.638 nan 8.380 nan 0.000 0.456 27 G N 0.284 108.935 108.800 -0.249 0.000 2.434 27 G HA2 -0.146 3.809 3.960 -0.008 0.000 0.671 27 G HA3 -0.146 3.809 3.960 -0.008 0.000 0.671 27 G C -1.197 173.494 174.900 -0.347 0.000 1.280 27 G CA -1.005 43.861 45.100 -0.390 0.000 0.975 27 G HN 0.026 nan 8.290 nan 0.000 0.510 28 F N 0.745 120.664 119.950 -0.051 0.000 2.399 28 F HA 0.653 5.175 4.527 -0.008 0.000 0.342 28 F C 0.984 176.712 175.800 -0.120 0.000 1.106 28 F CA -0.186 57.779 58.000 -0.058 0.000 1.196 28 F CB 1.453 40.419 39.000 -0.056 0.000 1.163 28 F HN 0.358 nan 8.300 nan 0.000 0.547 29 K N 2.244 122.657 120.400 0.023 0.000 2.172 29 K HA 0.410 4.726 4.320 -0.008 0.000 0.276 29 K C 0.623 177.015 176.600 -0.347 0.000 1.013 29 K CA -0.467 55.696 56.287 -0.207 0.000 0.913 29 K CB 1.061 33.447 32.500 -0.189 0.000 1.055 29 K HN 0.433 nan 8.250 nan 0.000 0.461 30 R N 1.681 121.896 120.500 -0.475 0.000 2.394 30 R HA 0.139 4.474 4.340 -0.008 0.000 0.220 30 R C -0.386 175.689 176.300 -0.376 0.000 0.887 30 R CA 0.167 56.033 56.100 -0.390 0.000 1.034 30 R CB 0.424 30.511 30.300 -0.354 0.000 1.179 30 R HN 0.732 nan 8.270 nan 0.000 0.561 31 Y N -1.701 118.363 120.300 -0.394 0.000 2.656 31 Y HA 0.665 5.210 4.550 -0.008 0.000 0.334 31 Y C -0.936 174.789 175.900 -0.292 0.000 1.179 31 Y CA -1.621 56.202 58.100 -0.461 0.000 1.050 31 Y CB 0.924 38.961 38.460 -0.705 0.000 1.308 31 Y HN -0.384 nan 8.280 nan 0.000 0.456 32 R N 1.272 121.757 120.500 -0.026 0.000 2.637 32 R HA 0.693 5.028 4.340 -0.008 0.000 0.291 32 R C -0.660 175.734 176.300 0.156 0.000 0.963 32 R CA -0.541 55.629 56.100 0.117 0.000 0.901 32 R CB 1.776 32.198 30.300 0.203 0.000 1.160 32 R HN 1.035 nan 8.270 nan 0.000 0.457 33 T N -2.741 111.868 114.554 0.091 0.000 2.910 33 T HA 0.710 5.055 4.350 -0.008 0.000 0.287 33 T C -0.271 174.209 174.700 -0.367 0.000 1.050 33 T CA -0.743 61.302 62.100 -0.092 0.000 1.011 33 T CB 1.870 70.728 68.868 -0.015 0.000 1.195 33 T HN 0.732 nan 8.240 nan 0.000 0.540 34 C N 0.728 119.732 119.300 -0.494 0.000 3.302 34 C HA 0.740 5.195 4.460 -0.008 0.000 0.347 34 C C -2.382 172.483 174.990 -0.209 0.000 1.218 34 C CA -0.843 57.892 59.018 -0.471 0.000 1.234 34 C CB 0.403 27.531 27.740 -1.019 0.000 1.551 34 C HN 1.111 nan 8.230 nan 0.000 0.501 35 Y N 4.818 125.007 120.300 -0.185 0.000 2.344 35 Y HA 0.645 5.190 4.550 -0.008 0.000 0.328 35 Y C -0.918 174.966 175.900 -0.027 0.000 1.067 35 Y CA -0.637 57.409 58.100 -0.091 0.000 1.247 35 Y CB 0.768 39.192 38.460 -0.060 0.000 1.113 35 Y HN 0.798 nan 8.280 nan 0.000 0.465 36 L N 6.986 128.171 121.223 -0.063 0.000 2.379 36 L HA 0.608 4.944 4.340 -0.008 0.000 0.269 36 L C -0.034 176.905 176.870 0.116 0.000 1.084 36 L CA -1.014 53.921 54.840 0.158 0.000 0.802 36 L CB 1.480 43.727 42.059 0.313 0.000 1.175 36 L HN 0.653 nan 8.230 nan 0.000 0.448 37 I N -0.028 120.643 120.570 0.168 0.000 2.892 37 I HA 0.677 4.842 4.170 -0.008 0.000 0.306 37 I C -0.910 175.158 176.117 -0.082 0.000 1.078 37 I CA -0.888 60.405 61.300 -0.013 0.000 1.032 37 I CB 2.422 40.335 38.000 -0.145 0.000 1.229 37 I HN 0.650 nan 8.210 nan 0.000 0.435 38 R N 5.280 125.607 120.500 -0.288 0.000 2.515 38 R HA 0.605 4.941 4.340 -0.008 0.000 0.291 38 R C -2.152 173.944 176.300 -0.340 0.000 1.046 38 R CA -0.596 55.117 56.100 -0.644 0.000 0.914 38 R CB 1.926 31.489 30.300 -1.228 0.000 1.191 38 R HN 0.838 nan 8.270 nan 0.000 0.435 39 I N 6.194 126.609 120.570 -0.259 0.000 2.339 39 I HA 0.345 4.510 4.170 -0.008 0.000 0.290 39 I C -0.349 175.694 176.117 -0.123 0.000 0.994 39 I CA -0.919 60.305 61.300 -0.128 0.000 1.191 39 I CB 1.748 39.719 38.000 -0.049 0.000 1.343 39 I HN 0.492 nan 8.210 nan 0.000 0.458 40 I N 5.287 125.802 120.570 -0.091 0.000 2.441 40 I HA 0.300 4.465 4.170 -0.008 0.000 0.295 40 I C 0.661 176.756 176.117 -0.036 0.000 0.994 40 I CA -0.251 61.011 61.300 -0.063 0.000 1.144 40 I CB 2.037 40.003 38.000 -0.056 0.000 1.314 40 I HN 0.563 nan 8.210 nan 0.000 0.445 41 T N 0.151 114.691 114.554 -0.023 0.000 2.927 41 T HA 0.326 4.671 4.350 -0.008 0.000 0.281 41 T C 0.992 175.685 174.700 -0.011 0.000 0.998 41 T CA -0.500 61.591 62.100 -0.014 0.000 1.019 41 T CB 1.444 70.308 68.868 -0.007 0.000 1.061 41 T HN 0.739 nan 8.240 nan 0.000 0.518 42 E N 0.740 120.934 120.200 -0.010 0.000 2.095 42 E HA -0.274 4.071 4.350 -0.008 0.000 0.212 42 E C 2.029 178.628 176.600 -0.003 0.000 1.044 42 E CA 2.414 58.810 56.400 -0.007 0.000 0.857 42 E CB -0.438 29.258 29.700 -0.007 0.000 0.764 42 E HN 0.831 nan 8.360 nan 0.000 0.462 43 S N -1.363 114.337 115.700 -0.001 0.000 2.547 43 S HA 0.058 4.523 4.470 -0.008 0.000 0.235 43 S C 1.576 176.178 174.600 0.005 0.000 0.980 43 S CA 0.751 58.953 58.200 0.003 0.000 0.941 43 S CB 0.169 63.372 63.200 0.004 0.000 0.763 43 S HN 0.650 nan 8.310 nan 0.000 0.532 44 G N 0.886 109.688 108.800 0.003 0.000 2.179 44 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.260 44 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.260 44 G C 0.041 174.948 174.900 0.012 0.000 0.977 44 G CA 0.139 45.243 45.100 0.006 0.000 0.641 44 G HN 0.608 nan 8.290 nan 0.000 0.533 45 I N 2.391 122.968 120.570 0.012 0.000 2.618 45 I HA 0.332 4.497 4.170 -0.008 0.000 0.284 45 I C 0.477 176.602 176.117 0.014 0.000 1.146 45 I CA 0.095 61.407 61.300 0.020 0.000 1.425 45 I CB 0.519 38.531 38.000 0.020 0.000 1.383 45 I HN 0.374 nan 8.210 nan 0.000 0.562 46 D N 4.819 125.235 120.400 0.025 0.000 2.414 46 D HA 0.782 5.418 4.640 -0.008 0.000 0.241 46 D C -0.429 175.887 176.300 0.026 0.000 1.008 46 D CA -0.737 53.256 54.000 -0.011 0.000 1.001 46 D CB 1.977 42.741 40.800 -0.060 0.000 1.277 46 D HN 0.595 nan 8.370 nan 0.000 0.538 47 G N -1.228 107.547 108.800 -0.041 0.000 2.733 47 G HA2 0.489 4.444 3.960 -0.008 0.000 0.297 47 G HA3 0.489 4.444 3.960 -0.008 0.000 0.297 47 G C -2.049 172.825 174.900 -0.044 0.000 1.422 47 G CA -1.115 44.026 45.100 0.068 0.000 0.942 47 G HN 0.310 nan 8.290 nan 0.000 0.510 48 W N 0.205 121.566 121.300 0.101 0.000 2.551 48 W HA 0.704 5.359 4.660 -0.008 0.000 0.330 48 W C 0.478 177.060 176.519 0.105 0.000 1.063 48 W CA -0.142 57.259 57.345 0.094 0.000 1.222 48 W CB 2.749 32.252 29.460 0.073 0.000 1.349 48 W HN 0.816 nan 8.180 nan 0.000 0.536 49 G N 0.895 109.887 108.800 0.319 0.000 2.642 49 G HA2 0.616 4.571 3.960 -0.008 0.000 0.293 49 G HA3 0.616 4.571 3.960 -0.008 0.000 0.293 49 G C -1.993 173.030 174.900 0.205 0.000 1.341 49 G CA -0.705 44.521 45.100 0.210 0.000 0.916 49 G HN 0.389 nan 8.290 nan 0.000 0.474 50 E N -1.430 118.857 120.200 0.144 0.000 2.314 50 E HA 0.615 4.961 4.350 -0.008 0.000 0.272 50 E C -0.526 176.145 176.600 0.119 0.000 0.884 50 E CA -0.853 55.624 56.400 0.129 0.000 0.753 50 E CB 2.104 31.846 29.700 0.069 0.000 1.213 50 E HN 0.879 nan 8.360 nan 0.000 0.432 51 C N 0.367 119.759 119.300 0.154 0.000 3.340 51 C HA 0.915 5.370 4.460 -0.008 0.000 0.333 51 C C -1.058 174.000 174.990 0.114 0.000 1.464 51 C CA -0.684 58.413 59.018 0.131 0.000 1.337 51 C CB 0.807 28.644 27.740 0.162 0.000 1.740 51 C HN 0.490 nan 8.230 nan 0.000 0.450 52 V N 1.451 121.432 119.914 0.112 0.000 2.851 52 V HA 0.818 4.933 4.120 -0.008 0.000 0.307 52 V C -1.332 174.844 176.094 0.136 0.000 1.129 52 V CA 0.344 62.710 62.300 0.110 0.000 0.932 52 V CB 1.839 33.721 31.823 0.099 0.000 1.024 52 V HN 1.138 nan 8.190 nan 0.000 0.426 53 D N 1.630 122.106 120.400 0.127 0.000 2.808 53 D HA 0.120 4.755 4.640 -0.008 0.000 0.294 53 D C -1.648 174.776 176.300 0.207 0.000 1.278 53 D CA -0.576 53.528 54.000 0.175 0.000 0.756 53 D CB 1.068 41.972 40.800 0.173 0.000 1.271 53 D HN 0.427 nan 8.370 nan 0.000 0.425 54 W N 3.164 124.500 121.300 0.059 0.000 2.613 54 W HA 0.101 4.757 4.660 -0.008 0.000 0.342 54 W C 1.196 177.706 176.519 -0.016 0.000 1.416 54 W CA 0.282 57.658 57.345 0.052 0.000 1.335 54 W CB -0.202 29.306 29.460 0.080 0.000 1.396 54 W HN 0.382 nan 8.180 nan 0.000 0.572 55 L N 8.119 129.068 121.223 -0.456 0.000 1.997 55 L HA -0.256 4.079 4.340 -0.008 0.000 0.216 55 L C -0.182 176.326 176.870 -0.603 0.000 1.074 55 L CA 1.679 56.113 54.840 -0.676 0.000 0.763 55 L CB -1.927 39.305 42.059 -1.377 0.000 0.890 55 L HN 0.338 nan 8.230 nan 0.000 0.434 56 P HA -0.225 nan 4.420 nan 0.000 0.215 56 P C 1.381 178.611 177.300 -0.116 0.000 1.157 56 P CA 2.110 64.978 63.100 -0.387 0.000 0.874 56 P CB -0.029 31.063 31.700 -1.012 0.000 0.790 57 A N -1.301 121.470 122.820 -0.082 0.000 1.930 57 A HA -0.105 4.210 4.320 -0.008 0.000 0.215 57 A C 2.132 179.819 177.584 0.173 0.000 1.176 57 A CA 1.041 53.196 52.037 0.196 0.000 0.632 57 A CB -1.588 17.663 19.000 0.417 0.000 0.819 57 A HN 0.111 nan 8.150 nan 0.000 0.445 58 L N -0.789 120.503 121.223 0.114 0.000 2.079 58 L HA -0.176 4.159 4.340 -0.008 0.000 0.210 58 L C 2.324 179.250 176.870 0.094 0.000 1.081 58 L CA 2.568 57.443 54.840 0.060 0.000 0.752 58 L CB -0.716 41.263 42.059 -0.134 0.000 0.896 58 L HN 0.616 nan 8.230 nan 0.000 0.433 59 H N -1.092 118.016 119.070 0.064 0.000 2.326 59 H HA -0.102 4.449 4.556 -0.008 0.000 0.301 59 H C 2.207 177.675 175.328 0.232 0.000 1.081 59 H CA 2.124 58.320 56.048 0.246 0.000 1.334 59 H CB -0.343 29.635 29.762 0.360 0.000 1.385 59 H HN 0.251 nan 8.280 nan 0.000 0.504 60 V N -1.085 118.891 119.914 0.103 0.000 2.490 60 V HA -0.078 4.038 4.120 -0.008 0.000 0.250 60 V C 2.379 178.502 176.094 0.047 0.000 1.061 60 V CA 1.963 64.283 62.300 0.033 0.000 1.064 60 V CB -1.384 30.482 31.823 0.071 0.000 0.670 60 V HN 0.482 nan 8.190 nan 0.000 0.461 61 G N -0.347 108.512 108.800 0.098 0.000 2.514 61 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.217 61 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.217 61 G C 1.364 176.263 174.900 -0.002 0.000 1.198 61 G CA 1.379 46.536 45.100 0.096 0.000 0.780 61 G HN 0.519 nan 8.290 nan 0.000 0.565 62 F N 1.820 121.742 119.950 -0.047 0.000 2.075 62 F HA -0.096 4.427 4.527 -0.008 0.000 0.297 62 F C 3.326 179.112 175.800 -0.022 0.000 1.113 62 F CA 2.110 60.094 58.000 -0.027 0.000 1.218 62 F CB -0.772 38.239 39.000 0.019 0.000 0.984 62 F HN 0.253 nan 8.300 nan 0.000 0.472 63 T N -2.200 112.409 114.554 0.093 0.000 2.821 63 T HA -0.130 4.215 4.350 -0.008 0.000 0.267 63 T C 1.749 176.457 174.700 0.014 0.000 1.046 63 T CA 1.035 63.131 62.100 -0.006 0.000 1.139 63 T CB -0.169 68.595 68.868 -0.173 0.000 0.871 63 T HN 0.076 nan 8.240 nan 0.000 0.454 64 K N 0.301 120.704 120.400 0.007 0.000 2.334 64 K HA 0.323 4.638 4.320 -0.008 0.000 0.195 64 K C 2.176 178.768 176.600 -0.014 0.000 1.045 64 K CA 0.356 56.639 56.287 -0.006 0.000 1.004 64 K CB 0.374 32.862 32.500 -0.019 0.000 0.837 64 K HN 0.376 nan 8.250 nan 0.000 0.510 65 R N -0.096 120.404 120.500 0.001 0.000 2.306 65 R HA 0.295 4.630 4.340 -0.008 0.000 0.183 65 R C 2.112 178.500 176.300 0.147 0.000 0.937 65 R CA 0.144 56.221 56.100 -0.038 0.000 1.118 65 R CB 0.165 30.359 30.300 -0.177 0.000 1.224 65 R HN -0.099 nan 8.270 nan 0.000 0.597 66 I N 0.845 121.528 120.570 0.188 0.000 2.286 66 I HA -0.161 4.004 4.170 -0.008 0.000 0.245 66 I C 1.992 178.304 176.117 0.325 0.000 1.104 66 I CA 1.076 62.553 61.300 0.293 0.000 1.397 66 I CB -0.015 37.965 38.000 -0.033 0.000 1.072 66 I HN 0.187 nan 8.210 nan 0.000 0.417 67 I N 0.729 121.452 120.570 0.256 0.000 2.133 67 I HA -0.167 3.999 4.170 -0.008 0.000 0.238 67 I C -0.322 175.887 176.117 0.153 0.000 1.074 67 I CA 1.432 62.855 61.300 0.203 0.000 1.342 67 I CB -1.772 36.324 38.000 0.160 0.000 1.053 67 I HN 0.100 nan 8.210 nan 0.000 0.404 68 P HA -0.266 nan 4.420 nan 0.000 0.218 68 P C 1.715 179.113 177.300 0.163 0.000 1.154 68 P CA 1.810 64.978 63.100 0.114 0.000 0.872 68 P CB -0.187 31.568 31.700 0.092 0.000 0.790 69 F N -0.589 119.435 119.950 0.123 0.000 2.206 69 F HA -0.070 4.452 4.527 -0.008 0.000 0.298 69 F C 1.991 177.865 175.800 0.123 0.000 1.090 69 F CA 1.247 59.350 58.000 0.172 0.000 1.323 69 F CB -0.764 38.462 39.000 0.377 0.000 1.028 69 F HN -0.240 nan 8.300 nan 0.000 0.492 70 L N 0.257 121.486 121.223 0.009 0.000 2.156 70 L HA -0.037 4.299 4.340 -0.008 0.000 0.208 70 L C 0.747 177.546 176.870 -0.118 0.000 1.095 70 L CA 0.126 54.904 54.840 -0.104 0.000 0.770 70 L CB -0.523 41.594 42.059 0.096 0.000 0.914 70 L HN 0.003 nan 8.230 nan 0.000 0.439 71 L N 0.192 121.381 121.223 -0.055 0.000 2.525 71 L HA 0.029 4.364 4.340 -0.008 0.000 0.278 71 L C 1.404 178.221 176.870 -0.087 0.000 1.218 71 L CA 0.796 55.603 54.840 -0.054 0.000 0.878 71 L CB -0.155 41.891 42.059 -0.022 0.000 1.127 71 L HN 0.387 nan 8.230 nan 0.000 0.492 72 G N 1.253 110.010 108.800 -0.071 0.000 2.225 72 G HA2 -0.224 3.732 3.960 -0.008 0.000 0.254 72 G HA3 -0.224 3.732 3.960 -0.008 0.000 0.254 72 G C 0.417 175.263 174.900 -0.090 0.000 0.988 72 G CA -0.261 44.797 45.100 -0.069 0.000 0.625 72 G HN 0.471 nan 8.290 nan 0.000 0.527 73 K N 0.949 121.272 120.400 -0.129 0.000 2.126 73 K HA 0.363 4.678 4.320 -0.008 0.000 0.257 73 K C 0.691 177.244 176.600 -0.079 0.000 1.007 73 K CA -0.370 55.831 56.287 -0.143 0.000 0.928 73 K CB 0.453 32.802 32.500 -0.251 0.000 1.013 73 K HN 0.409 nan 8.250 nan 0.000 0.473 74 Q N 1.048 120.814 119.800 -0.057 0.000 2.307 74 Q HA 0.118 4.453 4.340 -0.008 0.000 0.261 74 Q C 0.818 176.809 176.000 -0.016 0.000 1.051 74 Q CA -0.080 55.707 55.803 -0.027 0.000 0.911 74 Q CB 0.767 29.496 28.738 -0.014 0.000 1.227 74 Q HN 0.674 nan 8.270 nan 0.000 0.418 75 A N 3.502 126.317 122.820 -0.008 0.000 2.084 75 A HA -0.166 4.150 4.320 -0.008 0.000 0.221 75 A C 1.867 179.464 177.584 0.021 0.000 1.161 75 A CA 1.845 53.886 52.037 0.007 0.000 0.653 75 A CB -0.456 18.549 19.000 0.009 0.000 0.802 75 A HN 0.848 nan 8.150 nan 0.000 0.457 76 G N -1.397 107.414 108.800 0.019 0.000 2.572 76 G HA2 0.114 4.070 3.960 -0.008 0.000 0.216 76 G HA3 0.114 4.070 3.960 -0.008 0.000 0.216 76 G C 0.863 175.783 174.900 0.033 0.000 1.133 76 G CA 0.714 45.831 45.100 0.028 0.000 0.791 76 G HN 0.433 nan 8.290 nan 0.000 0.538 77 S N 0.421 116.137 115.700 0.027 0.000 3.697 77 S HA 0.204 4.670 4.470 -0.008 0.000 0.207 77 S C 1.612 176.237 174.600 0.042 0.000 1.459 77 S CA -0.527 57.693 58.200 0.032 0.000 1.122 77 S CB 0.540 63.755 63.200 0.026 0.000 1.311 77 S HN 0.517 nan 8.310 nan 0.000 0.487 78 R N 1.525 122.054 120.500 0.050 0.000 2.066 78 R HA 0.015 4.350 4.340 -0.008 0.000 0.232 78 R C 1.679 178.010 176.300 0.051 0.000 1.131 78 R CA 1.128 57.262 56.100 0.057 0.000 0.955 78 R CB -0.255 30.090 30.300 0.074 0.000 0.851 78 R HN 0.453 nan 8.270 nan 0.000 0.432 79 L N 0.262 121.514 121.223 0.048 0.000 1.989 79 L HA -0.200 4.135 4.340 -0.008 0.000 0.211 79 L C 2.771 179.656 176.870 0.026 0.000 1.071 79 L CA 1.782 56.644 54.840 0.037 0.000 0.749 79 L CB -0.754 41.327 42.059 0.036 0.000 0.890 79 L HN 0.344 nan 8.230 nan 0.000 0.431 80 S N 0.214 115.934 115.700 0.032 0.000 2.356 80 S HA -0.163 4.302 4.470 -0.008 0.000 0.223 80 S C 2.037 176.663 174.600 0.045 0.000 1.032 80 S CA 1.258 59.477 58.200 0.033 0.000 1.005 80 S CB -0.277 62.948 63.200 0.043 0.000 0.867 80 S HN 0.300 nan 8.310 nan 0.000 0.449 81 L N 0.966 122.231 121.223 0.070 0.000 2.046 81 L HA -0.041 4.294 4.340 -0.008 0.000 0.208 81 L C 2.592 179.492 176.870 0.050 0.000 1.077 81 L CA 1.008 55.924 54.840 0.126 0.000 0.747 81 L CB -0.596 41.534 42.059 0.118 0.000 0.896 81 L HN 0.240 nan 8.230 nan 0.000 0.432 82 V N -0.322 119.601 119.914 0.015 0.000 2.427 82 V HA -0.258 3.857 4.120 -0.008 0.000 0.248 82 V C 2.640 178.681 176.094 -0.089 0.000 1.051 82 V CA 1.601 63.885 62.300 -0.027 0.000 1.048 82 V CB -0.609 31.216 31.823 0.004 0.000 0.666 82 V HN 0.403 nan 8.190 nan 0.000 0.456 83 R N -0.317 120.140 120.500 -0.073 0.000 2.096 83 R HA -0.157 4.178 4.340 -0.008 0.000 0.235 83 R C 2.375 178.555 176.300 -0.200 0.000 1.127 83 R CA 2.002 58.040 56.100 -0.103 0.000 0.968 83 R CB -0.335 29.930 30.300 -0.059 0.000 0.861 83 R HN 0.539 nan 8.270 nan 0.000 0.440 84 T N 0.928 115.329 114.554 -0.256 0.000 2.737 84 T HA -0.072 4.273 4.350 -0.008 0.000 0.265 84 T C 1.804 175.941 174.700 -0.939 0.000 1.038 84 T CA 1.374 63.179 62.100 -0.490 0.000 1.144 84 T CB -0.113 68.486 68.868 -0.448 0.000 0.866 84 T HN 0.167 nan 8.240 nan 0.000 0.434 85 I N 1.374 121.430 120.570 -0.856 0.000 2.151 85 I HA -0.289 3.876 4.170 -0.008 0.000 0.243 85 I C 2.804 178.582 176.117 -0.565 0.000 1.080 85 I CA 1.466 62.234 61.300 -0.887 0.000 1.339 85 I CB -0.589 37.150 38.000 -0.436 0.000 1.039 85 I HN 0.336 nan 8.210 nan 0.000 0.409 86 Q N 0.859 120.455 119.800 -0.341 0.000 2.156 86 Q HA -0.311 4.024 4.340 -0.008 0.000 0.211 86 Q C 2.196 178.077 176.000 -0.199 0.000 0.995 86 Q CA 1.940 57.625 55.803 -0.196 0.000 0.877 86 Q CB -0.314 28.342 28.738 -0.136 0.000 0.920 86 Q HN 0.505 nan 8.270 nan 0.000 0.416 87 K N -0.369 119.851 120.400 -0.300 0.000 2.044 87 K HA -0.172 4.144 4.320 -0.008 0.000 0.210 87 K C 1.848 178.416 176.600 -0.052 0.000 1.049 87 K CA 1.742 57.908 56.287 -0.201 0.000 0.927 87 K CB -0.070 32.294 32.500 -0.226 0.000 0.713 87 K HN 0.393 nan 8.250 nan 0.000 0.443 88 W N -1.205 120.035 121.300 -0.099 0.000 2.630 88 W HA 0.133 4.788 4.660 -0.008 0.000 0.271 88 W C 0.883 177.349 176.519 -0.087 0.000 1.244 88 W CA 0.175 57.461 57.345 -0.098 0.000 1.353 88 W CB -0.243 29.155 29.460 -0.103 0.000 1.080 88 W HN 0.054 nan 8.180 nan 0.000 0.594 89 H N 1.453 120.535 119.070 0.021 0.000 2.974 89 H HA 0.147 4.698 4.556 -0.008 0.000 0.285 89 H C 1.268 176.537 175.328 -0.097 0.000 1.227 89 H CA -0.370 55.655 56.048 -0.039 0.000 1.569 89 H CB 0.932 30.651 29.762 -0.072 0.000 1.648 89 H HN -0.101 nan 8.280 nan 0.000 0.521 90 Q N 3.303 123.157 119.800 0.090 0.000 2.047 90 Q HA -0.194 4.141 4.340 -0.008 0.000 0.211 90 Q C 1.362 177.427 176.000 0.108 0.000 1.005 90 Q CA 1.909 57.746 55.803 0.058 0.000 0.866 90 Q CB 0.190 28.937 28.738 0.015 0.000 0.938 90 Q HN 0.410 nan 8.270 nan 0.000 0.414 91 R N -0.274 120.353 120.500 0.210 0.000 2.148 91 R HA 0.076 4.411 4.340 -0.008 0.000 0.223 91 R C 2.134 178.472 176.300 0.062 0.000 1.088 91 R CA 1.132 57.327 56.100 0.157 0.000 0.985 91 R CB -0.889 29.532 30.300 0.201 0.000 0.880 91 R HN 0.475 nan 8.270 nan 0.000 0.451 92 A N 1.133 123.888 122.820 -0.109 0.000 1.930 92 A HA 0.067 4.383 4.320 -0.008 0.000 0.215 92 A C 2.387 179.922 177.584 -0.082 0.000 1.176 92 A CA 1.278 53.123 52.037 -0.320 0.000 0.632 92 A CB -0.464 17.855 19.000 -1.134 0.000 0.819 92 A HN 0.275 nan 8.150 nan 0.000 0.445 93 A N 0.805 123.578 122.820 -0.079 0.000 1.884 93 A HA -0.250 4.065 4.320 -0.008 0.000 0.219 93 A C 2.575 180.168 177.584 0.015 0.000 1.197 93 A CA 3.010 55.025 52.037 -0.038 0.000 0.637 93 A CB -1.294 17.671 19.000 -0.058 0.000 0.827 93 A HN 1.153 nan 8.150 nan 0.000 0.450 94 S N 0.175 115.893 115.700 0.030 0.000 2.374 94 S HA -0.071 4.394 4.470 -0.008 0.000 0.227 94 S C 2.086 176.701 174.600 0.026 0.000 1.037 94 S CA 1.810 60.025 58.200 0.024 0.000 1.024 94 S CB -0.800 62.418 63.200 0.029 0.000 0.861 94 S HN 1.122 nan 8.310 nan 0.000 0.456 95 A N 1.139 124.015 122.820 0.093 0.000 1.930 95 A HA 0.125 4.440 4.320 -0.008 0.000 0.217 95 A C 2.446 180.105 177.584 0.125 0.000 1.175 95 A CA 1.494 53.611 52.037 0.134 0.000 0.627 95 A CB -1.034 18.118 19.000 0.254 0.000 0.815 95 A HN 0.483 nan 8.150 nan 0.000 0.443 96 V N 0.819 120.819 119.914 0.144 0.000 2.307 96 V HA -0.241 3.874 4.120 -0.008 0.000 0.245 96 V C 3.058 179.189 176.094 0.062 0.000 1.045 96 V CA 2.379 64.751 62.300 0.119 0.000 1.024 96 V CB -0.852 31.045 31.823 0.123 0.000 0.651 96 V HN 0.832 nan 8.190 nan 0.000 0.449 97 S N -0.198 115.522 115.700 0.033 0.000 2.370 97 S HA -0.297 4.168 4.470 -0.008 0.000 0.226 97 S C 2.021 176.603 174.600 -0.031 0.000 1.033 97 S CA 2.079 60.289 58.200 0.017 0.000 1.011 97 S CB -0.567 62.642 63.200 0.015 0.000 0.852 97 S HN 0.501 nan 8.310 nan 0.000 0.457 98 M N 1.612 121.131 119.600 -0.135 0.000 2.082 98 M HA -0.108 4.367 4.480 -0.008 0.000 0.258 98 M C 2.782 179.057 176.300 -0.041 0.000 1.069 98 M CA 1.934 57.038 55.300 -0.327 0.000 1.102 98 M CB -0.822 31.561 32.600 -0.362 0.000 1.336 98 M HN 0.598 nan 8.290 nan 0.000 0.404 99 A N 0.209 123.059 122.820 0.050 0.000 1.898 99 A HA -0.104 4.211 4.320 -0.008 0.000 0.216 99 A C 2.052 179.691 177.584 0.093 0.000 1.181 99 A CA 1.350 53.447 52.037 0.100 0.000 0.620 99 A CB -0.907 18.132 19.000 0.065 0.000 0.819 99 A HN 0.476 nan 8.150 nan 0.000 0.442 100 L N -0.679 120.588 121.223 0.073 0.000 2.141 100 L HA -0.122 4.213 4.340 -0.008 0.000 0.209 100 L C 2.672 179.600 176.870 0.097 0.000 1.094 100 L CA 1.516 56.400 54.840 0.074 0.000 0.763 100 L CB -0.889 41.209 42.059 0.066 0.000 0.908 100 L HN 0.331 nan 8.230 nan 0.000 0.437 101 T N -0.789 113.840 114.554 0.125 0.000 2.737 101 T HA -0.237 4.108 4.350 -0.008 0.000 0.265 101 T C 1.767 176.563 174.700 0.161 0.000 1.038 101 T CA 1.620 63.825 62.100 0.176 0.000 1.144 101 T CB -0.107 68.925 68.868 0.274 0.000 0.866 101 T HN 0.410 nan 8.240 nan 0.000 0.434 102 E N 0.725 121.054 120.200 0.215 0.000 2.077 102 E HA -0.117 4.229 4.350 -0.008 0.000 0.193 102 E C 2.138 178.802 176.600 0.108 0.000 0.989 102 E CA 0.965 57.479 56.400 0.191 0.000 0.800 102 E CB -0.307 29.558 29.700 0.276 0.000 0.746 102 E HN 0.479 nan 8.360 nan 0.000 0.452 103 I N 1.303 121.930 120.570 0.095 0.000 2.127 103 I HA -0.326 3.840 4.170 -0.008 0.000 0.241 103 I C 2.645 178.789 176.117 0.046 0.000 1.075 103 I CA 1.338 62.673 61.300 0.059 0.000 1.334 103 I CB -0.431 37.596 38.000 0.046 0.000 1.040 103 I HN 0.242 nan 8.210 nan 0.000 0.405 104 A N 0.653 123.505 122.820 0.054 0.000 1.873 104 A HA -0.263 4.052 4.320 -0.008 0.000 0.218 104 A C 2.540 180.132 177.584 0.013 0.000 1.193 104 A CA 2.319 54.380 52.037 0.041 0.000 0.629 104 A CB -1.150 17.889 19.000 0.064 0.000 0.826 104 A HN 0.462 nan 8.150 nan 0.000 0.447 105 A N -0.556 122.259 122.820 -0.010 0.000 1.908 105 A HA -0.198 4.118 4.320 -0.008 0.000 0.218 105 A C 2.138 179.699 177.584 -0.037 0.000 1.181 105 A CA 1.979 53.980 52.037 -0.060 0.000 0.627 105 A CB -0.480 18.443 19.000 -0.128 0.000 0.818 105 A HN 0.570 nan 8.150 nan 0.000 0.445 106 K N -0.519 119.875 120.400 -0.010 0.000 1.991 106 K HA -0.100 4.215 4.320 -0.008 0.000 0.212 106 K C 2.357 178.957 176.600 -0.000 0.000 1.049 106 K CA 1.245 57.532 56.287 0.000 0.000 0.932 106 K CB -0.398 32.116 32.500 0.024 0.000 0.717 106 K HN 0.428 nan 8.250 nan 0.000 0.441 107 A N 1.390 124.215 122.820 0.007 0.000 1.978 107 A HA -0.158 4.157 4.320 -0.008 0.000 0.220 107 A C 2.246 179.830 177.584 -0.000 0.000 1.170 107 A CA 1.935 53.976 52.037 0.006 0.000 0.636 107 A CB -0.661 18.346 19.000 0.011 0.000 0.810 107 A HN 0.388 nan 8.150 nan 0.000 0.448 108 A N -1.185 121.632 122.820 -0.006 0.000 2.209 108 A HA 0.149 4.465 4.320 -0.008 0.000 0.212 108 A C 0.918 178.490 177.584 -0.020 0.000 1.158 108 A CA 1.232 53.262 52.037 -0.012 0.000 0.742 108 A CB -0.542 18.447 19.000 -0.019 0.000 0.790 108 A HN 0.612 nan 8.150 nan 0.000 0.472 109 D N -1.615 118.772 120.400 -0.021 0.000 2.686 109 D HA -0.170 4.465 4.640 -0.008 0.000 0.235 109 D C -0.038 176.236 176.300 -0.042 0.000 1.160 109 D CA 0.996 54.980 54.000 -0.026 0.000 0.645 109 D CB -1.796 38.994 40.800 -0.018 0.000 1.039 109 D HN 0.891 nan 8.370 nan 0.000 0.423 110 C N -1.377 117.886 119.300 -0.062 0.000 3.323 110 C HA 0.889 5.344 4.460 -0.008 0.000 0.324 110 C C 0.706 175.613 174.990 -0.139 0.000 1.428 110 C CA -0.197 58.767 59.018 -0.090 0.000 1.368 110 C CB 1.324 29.012 27.740 -0.087 0.000 1.731 110 C HN 0.500 nan 8.230 nan 0.000 0.455 111 S N 0.663 116.249 115.700 -0.190 0.000 2.624 111 S HA 0.393 4.858 4.470 -0.008 0.000 0.263 111 S C 0.956 175.300 174.600 -0.427 0.000 1.287 111 S CA 0.084 58.101 58.200 -0.305 0.000 0.990 111 S CB 0.790 63.788 63.200 -0.338 0.000 0.950 111 S HN 1.198 nan 8.310 nan 0.000 0.561 112 V N 0.529 120.052 119.914 -0.652 0.000 2.332 112 V HA -0.223 3.892 4.120 -0.008 0.000 0.248 112 V C 2.715 178.199 176.094 -1.018 0.000 1.055 112 V CA 2.125 63.890 62.300 -0.892 0.000 1.038 112 V CB -1.318 29.869 31.823 -1.060 0.000 0.651 112 V HN 1.079 nan 8.190 nan 0.000 0.450 113 C N -0.305 118.489 119.300 -0.843 0.000 2.429 113 C HA -0.163 4.292 4.460 -0.008 0.000 0.277 113 C C 2.714 177.586 174.990 -0.196 0.000 1.262 113 C CA 1.128 59.908 59.018 -0.397 0.000 1.733 113 C CB -0.998 26.595 27.740 -0.245 0.000 2.010 113 C HN 0.623 nan 8.230 nan 0.000 0.483 114 E N 0.223 120.284 120.200 -0.231 0.000 2.077 114 E HA -0.234 4.111 4.350 -0.008 0.000 0.193 114 E C 1.985 178.534 176.600 -0.085 0.000 0.989 114 E CA 1.013 57.339 56.400 -0.124 0.000 0.800 114 E CB -0.270 29.354 29.700 -0.127 0.000 0.746 114 E HN 0.558 nan 8.360 nan 0.000 0.452 115 L N 0.253 121.374 121.223 -0.170 0.000 2.042 115 L HA -0.176 4.159 4.340 -0.008 0.000 0.210 115 L C 1.658 178.595 176.870 0.111 0.000 1.076 115 L CA 1.451 56.238 54.840 -0.088 0.000 0.749 115 L CB -0.252 41.691 42.059 -0.193 0.000 0.893 115 L HN 0.248 nan 8.230 nan 0.000 0.432 116 W N 0.107 121.416 121.300 0.015 0.000 2.825 116 W HA 0.308 4.963 4.660 -0.008 0.000 0.243 116 W C 1.713 178.248 176.519 0.027 0.000 1.293 116 W CA 0.786 58.156 57.345 0.041 0.000 1.403 116 W CB -1.006 28.498 29.460 0.073 0.000 1.134 116 W HN 0.484 nan 8.180 nan 0.000 0.666 117 G N -0.877 108.039 108.800 0.194 0.000 2.205 117 G HA2 0.182 4.138 3.960 -0.008 0.000 0.180 117 G HA3 0.182 4.138 3.960 -0.008 0.000 0.180 117 G C 0.481 175.396 174.900 0.024 0.000 1.004 117 G CA -0.301 44.855 45.100 0.095 0.000 0.670 117 G HN 0.825 nan 8.290 nan 0.000 0.496 118 G N -0.307 108.512 108.800 0.031 0.000 2.911 118 G HA2 0.404 4.360 3.960 -0.008 0.000 0.686 118 G HA3 0.404 4.360 3.960 -0.008 0.000 0.686 118 G C -0.032 174.843 174.900 -0.042 0.000 1.136 118 G CA 0.366 45.446 45.100 -0.032 0.000 0.764 118 G HN 1.665 nan 8.290 nan 0.000 0.626 119 R N 1.074 121.570 120.500 -0.006 0.000 2.734 119 R HA 0.400 4.735 4.340 -0.008 0.000 0.266 119 R C 0.358 176.653 176.300 -0.007 0.000 1.044 119 R CA 0.028 56.168 56.100 0.068 0.000 1.128 119 R CB 0.596 30.954 30.300 0.098 0.000 1.010 119 R HN 0.534 nan 8.270 nan 0.000 0.461 120 Y N 0.166 120.520 120.300 0.089 0.000 2.448 120 Y HA 0.080 4.625 4.550 -0.008 0.000 0.289 120 Y C 0.841 176.785 175.900 0.074 0.000 1.114 120 Y CA 0.833 58.976 58.100 0.072 0.000 1.235 120 Y CB 0.348 38.854 38.460 0.076 0.000 1.045 120 Y HN 0.619 nan 8.280 nan 0.000 0.554 121 R N -0.110 120.530 120.500 0.234 0.000 2.733 121 R HA 0.272 4.607 4.340 -0.008 0.000 0.272 121 R C -0.662 175.719 176.300 0.135 0.000 1.029 121 R CA -0.493 55.709 56.100 0.169 0.000 0.888 121 R CB 0.763 31.172 30.300 0.181 0.000 1.251 121 R HN 0.172 nan 8.270 nan 0.000 0.464 122 E N 0.074 120.334 120.200 0.100 0.000 2.562 122 E HA 0.237 4.582 4.350 -0.008 0.000 0.214 122 E C -0.805 175.820 176.600 0.041 0.000 0.979 122 E CA -0.397 56.058 56.400 0.093 0.000 1.002 122 E CB 0.805 30.563 29.700 0.096 0.000 1.048 122 E HN 0.602 nan 8.360 nan 0.000 0.488 123 E N 1.192 121.384 120.200 -0.013 0.000 2.222 123 E HA 0.436 4.782 4.350 -0.008 0.000 0.267 123 E C -0.938 175.610 176.600 -0.088 0.000 0.884 123 E CA -0.874 55.431 56.400 -0.157 0.000 0.764 123 E CB 2.173 31.705 29.700 -0.281 0.000 1.169 123 E HN 0.076 nan 8.360 nan 0.000 0.413 124 I N 3.680 124.185 120.570 -0.107 0.000 2.436 124 I HA 0.319 4.484 4.170 -0.008 0.000 0.289 124 I C -2.416 173.663 176.117 -0.063 0.000 1.010 124 I CA -2.882 58.399 61.300 -0.032 0.000 1.098 124 I CB 1.372 39.391 38.000 0.033 0.000 1.266 124 I HN 0.278 nan 8.210 nan 0.000 0.434 125 P HA 0.345 nan 4.420 nan 0.000 0.277 125 P C -0.691 176.640 177.300 0.052 0.000 1.240 125 P CA -0.154 62.940 63.100 -0.010 0.000 0.798 125 P CB 1.541 33.256 31.700 0.026 0.000 0.979 126 V N 0.090 120.036 119.914 0.053 0.000 3.040 126 V HA 0.729 4.845 4.120 -0.008 0.000 0.312 126 V C -1.136 175.125 176.094 0.278 0.000 1.115 126 V CA -1.277 61.104 62.300 0.134 0.000 0.998 126 V CB 1.622 33.510 31.823 0.109 0.000 1.042 126 V HN 0.583 nan 8.190 nan 0.000 0.433 127 Y N 1.133 121.573 120.300 0.233 0.000 2.409 127 Y HA 0.935 5.480 4.550 -0.007 0.000 0.339 127 Y C 0.137 176.074 175.900 0.062 0.000 1.033 127 Y CA -0.940 57.257 58.100 0.161 0.000 1.094 127 Y CB 1.505 39.983 38.460 0.029 0.000 1.210 127 Y HN 1.020 nan 8.280 nan 0.000 0.456 128 A N 2.624 125.403 122.820 -0.068 0.000 2.354 128 A HA 0.449 4.764 4.320 -0.008 0.000 0.281 128 A C -0.021 177.353 177.584 -0.350 0.000 1.174 128 A CA -0.312 51.347 52.037 -0.631 0.000 0.828 128 A CB -0.090 18.148 19.000 -1.270 0.000 1.099 128 A HN 0.748 nan 8.150 nan 0.000 0.516 129 S N 2.460 117.903 115.700 -0.429 0.000 2.437 129 S HA 0.743 5.208 4.470 -0.008 0.000 0.305 129 S C -0.977 173.358 174.600 -0.443 0.000 1.109 129 S CA -0.395 57.681 58.200 -0.206 0.000 1.099 129 S CB -0.074 63.074 63.200 -0.086 0.000 1.004 129 S HN 0.408 nan 8.310 nan 0.000 0.475 130 F N 2.539 122.438 119.950 -0.086 0.000 2.508 130 F HA 0.462 4.985 4.527 -0.008 0.000 0.325 130 F C 0.584 176.315 175.800 -0.115 0.000 1.090 130 F CA -0.757 57.170 58.000 -0.123 0.000 0.945 130 F CB 1.812 40.746 39.000 -0.110 0.000 1.156 130 F HN 0.358 nan 8.300 nan 0.000 0.463 131 Q N 2.031 121.844 119.800 0.021 0.000 2.509 131 Q HA 0.207 4.542 4.340 -0.008 0.000 0.230 131 Q C 0.449 176.494 176.000 0.074 0.000 1.089 131 Q CA -0.082 55.735 55.803 0.024 0.000 0.901 131 Q CB 1.312 30.077 28.738 0.045 0.000 1.208 131 Q HN 0.739 nan 8.270 nan 0.000 0.529 132 S N 0.960 116.649 115.700 -0.018 0.000 2.481 132 S HA -0.014 4.451 4.470 -0.008 0.000 0.231 132 S C 0.318 174.932 174.600 0.024 0.000 0.996 132 S CA 0.547 58.736 58.200 -0.018 0.000 0.942 132 S CB -0.045 63.117 63.200 -0.063 0.000 0.768 132 S HN 0.433 nan 8.310 nan 0.000 0.520 133 Y N 2.931 123.288 120.300 0.094 0.000 2.299 133 Y HA 0.506 5.051 4.550 -0.008 0.000 0.326 133 Y C 0.872 176.933 175.900 0.268 0.000 1.164 133 Y CA -1.327 56.760 58.100 -0.022 0.000 1.234 133 Y CB 0.678 38.966 38.460 -0.287 0.000 1.219 133 Y HN 0.074 nan 8.280 nan 0.000 0.497 134 S N 0.199 116.174 115.700 0.457 0.000 2.599 134 S HA 0.335 4.801 4.470 -0.008 0.000 0.287 134 S C -1.139 173.573 174.600 0.187 0.000 1.105 134 S CA -1.158 57.250 58.200 0.346 0.000 0.899 134 S CB 1.925 65.288 63.200 0.272 0.000 1.100 134 S HN 0.517 nan 8.310 nan 0.000 0.482 135 D N 1.517 121.789 120.400 -0.214 0.000 2.508 135 D HA 0.489 5.124 4.640 -0.008 0.000 0.224 135 D C -0.574 175.697 176.300 -0.048 0.000 1.171 135 D CA 0.816 54.635 54.000 -0.302 0.000 1.006 135 D CB -0.276 40.158 40.800 -0.610 0.000 1.073 135 D HN 0.634 nan 8.370 nan 0.000 0.513 136 S N 2.615 118.369 115.700 0.091 0.000 2.606 136 S HA 0.316 4.781 4.470 -0.008 0.000 0.290 136 S C -2.544 172.197 174.600 0.235 0.000 1.103 136 S CA -0.941 57.338 58.200 0.132 0.000 0.870 136 S CB 1.397 64.671 63.200 0.124 0.000 1.077 136 S HN -0.006 nan 8.310 nan 0.000 0.448 137 P HA 0.081 nan 4.420 nan 0.000 0.237 137 P C 0.472 177.885 177.300 0.188 0.000 1.178 137 P CA 0.595 63.825 63.100 0.217 0.000 0.766 137 P CB 0.076 31.852 31.700 0.127 0.000 0.876 138 Q N -0.911 118.977 119.800 0.146 0.000 2.247 138 Q HA 0.010 4.346 4.340 -0.008 0.000 0.205 138 Q C 1.517 177.553 176.000 0.060 0.000 0.896 138 Q CA 0.026 55.865 55.803 0.061 0.000 0.950 138 Q CB -0.770 27.996 28.738 0.046 0.000 1.054 138 Q HN 0.584 nan 8.270 nan 0.000 0.482 139 W N 0.866 122.191 121.300 0.042 0.000 2.305 139 W HA -0.235 4.420 4.660 -0.009 0.000 0.308 139 W C 1.183 177.700 176.519 -0.003 0.000 1.226 139 W CA 0.581 57.950 57.345 0.041 0.000 1.253 139 W CB -1.215 28.299 29.460 0.089 0.000 1.146 139 W HN 0.061 nan 8.180 nan 0.000 0.507 140 I N 2.569 122.543 120.570 -0.994 0.000 2.099 140 I HA -0.363 3.802 4.170 -0.008 0.000 0.239 140 I C 3.009 178.954 176.117 -0.286 0.000 1.066 140 I CA 2.868 63.679 61.300 -0.816 0.000 1.324 140 I CB -0.934 36.580 38.000 -0.811 0.000 1.037 140 I HN 0.019 nan 8.210 nan 0.000 0.401 141 S N 0.842 116.425 115.700 -0.194 0.000 2.419 141 S HA -0.147 4.319 4.470 -0.008 0.000 0.233 141 S C 2.021 176.594 174.600 -0.046 0.000 1.016 141 S CA 0.743 58.887 58.200 -0.094 0.000 0.974 141 S CB -0.523 62.639 63.200 -0.065 0.000 0.786 141 S HN 0.384 nan 8.310 nan 0.000 0.492 142 R N 1.111 121.603 120.500 -0.013 0.000 2.081 142 R HA -0.015 4.320 4.340 -0.008 0.000 0.235 142 R C 2.825 179.141 176.300 0.026 0.000 1.131 142 R CA 1.348 57.468 56.100 0.034 0.000 0.960 142 R CB -0.723 29.633 30.300 0.094 0.000 0.856 142 R HN 0.532 nan 8.270 nan 0.000 0.436 143 S N 0.477 116.191 115.700 0.023 0.000 2.353 143 S HA -0.131 4.334 4.470 -0.008 0.000 0.222 143 S C 2.092 176.640 174.600 -0.085 0.000 1.035 143 S CA 1.457 59.665 58.200 0.013 0.000 1.025 143 S CB -0.224 63.056 63.200 0.133 0.000 0.902 143 S HN 0.123 nan 8.310 nan 0.000 0.440 144 V N 1.328 121.196 119.914 -0.077 0.000 2.282 144 V HA -0.181 3.934 4.120 -0.008 0.000 0.249 144 V C 2.763 178.797 176.094 -0.100 0.000 1.057 144 V CA 2.342 64.573 62.300 -0.115 0.000 1.032 144 V CB -1.149 30.619 31.823 -0.092 0.000 0.645 144 V HN 0.510 nan 8.190 nan 0.000 0.447 145 S N -0.056 115.612 115.700 -0.054 0.000 2.356 145 S HA -0.197 4.268 4.470 -0.008 0.000 0.223 145 S C 1.888 176.481 174.600 -0.012 0.000 1.032 145 S CA 1.639 59.825 58.200 -0.022 0.000 1.005 145 S CB -0.451 62.752 63.200 0.005 0.000 0.867 145 S HN 0.626 nan 8.310 nan 0.000 0.449 146 N N 1.049 119.743 118.700 -0.009 0.000 2.120 146 N HA -0.039 4.696 4.740 -0.008 0.000 0.188 146 N C 1.729 177.255 175.510 0.027 0.000 1.024 146 N CA 0.882 53.969 53.050 0.061 0.000 0.852 146 N CB -0.773 37.790 38.487 0.127 0.000 1.003 146 N HN 0.181 nan 8.380 nan 0.000 0.424 147 V N 1.707 121.451 119.914 -0.282 0.000 2.295 147 V HA -0.174 3.941 4.120 -0.008 0.000 0.246 147 V C 2.433 178.461 176.094 -0.109 0.000 1.049 147 V CA 1.474 63.499 62.300 -0.458 0.000 1.024 147 V CB -0.420 31.030 31.823 -0.621 0.000 0.648 147 V HN 0.262 nan 8.190 nan 0.000 0.447 148 E N 0.300 120.450 120.200 -0.083 0.000 2.070 148 E HA -0.260 4.086 4.350 -0.008 0.000 0.197 148 E C 2.334 178.955 176.600 0.035 0.000 1.004 148 E CA 1.762 58.149 56.400 -0.021 0.000 0.805 148 E CB -0.431 29.254 29.700 -0.024 0.000 0.744 148 E HN 0.547 nan 8.360 nan 0.000 0.451 149 A N 1.019 123.873 122.820 0.056 0.000 1.978 149 A HA -0.212 4.103 4.320 -0.008 0.000 0.220 149 A C 2.045 179.705 177.584 0.127 0.000 1.170 149 A CA 1.516 53.603 52.037 0.083 0.000 0.636 149 A CB -0.303 18.749 19.000 0.086 0.000 0.810 149 A HN 0.192 nan 8.150 nan 0.000 0.448 150 Q N -0.357 119.548 119.800 0.175 0.000 2.212 150 Q HA 0.085 4.420 4.340 -0.008 0.000 0.199 150 Q C 2.110 178.288 176.000 0.296 0.000 0.950 150 Q CA 0.758 56.707 55.803 0.243 0.000 0.863 150 Q CB -0.462 28.384 28.738 0.179 0.000 0.944 150 Q HN 0.724 nan 8.270 nan 0.000 0.465 151 L N 0.637 121.969 121.223 0.182 0.000 2.127 151 L HA -0.185 4.150 4.340 -0.008 0.000 0.211 151 L C 2.362 179.299 176.870 0.113 0.000 1.089 151 L CA 1.224 56.149 54.840 0.142 0.000 0.757 151 L CB -0.398 41.698 42.059 0.062 0.000 0.899 151 L HN 0.160 nan 8.230 nan 0.000 0.434 152 K N 0.420 120.877 120.400 0.096 0.000 2.148 152 K HA -0.132 4.183 4.320 -0.008 0.000 0.204 152 K C 1.832 178.470 176.600 0.063 0.000 1.050 152 K CA 1.046 57.370 56.287 0.063 0.000 0.942 152 K CB 0.040 32.570 32.500 0.051 0.000 0.724 152 K HN 0.230 nan 8.250 nan 0.000 0.446 153 K N -0.497 119.968 120.400 0.109 0.000 2.525 153 K HA -0.001 4.314 4.320 -0.008 0.000 0.192 153 K C 0.775 177.370 176.600 -0.009 0.000 1.029 153 K CA 0.549 56.879 56.287 0.072 0.000 1.029 153 K CB 0.425 33.012 32.500 0.144 0.000 0.814 153 K HN 0.359 nan 8.250 nan 0.000 0.503 154 G N 0.741 109.562 108.800 0.035 0.000 2.157 154 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.239 154 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.239 154 G C -0.073 174.789 174.900 -0.063 0.000 0.982 154 G CA -0.596 44.480 45.100 -0.039 0.000 0.650 154 G HN 0.183 nan 8.290 nan 0.000 0.527 155 F N 1.293 121.232 119.950 -0.017 0.000 2.572 155 F HA 0.383 4.905 4.527 -0.008 0.000 0.370 155 F C 1.613 177.415 175.800 0.003 0.000 1.103 155 F CA 0.802 58.798 58.000 -0.008 0.000 1.286 155 F CB 0.701 39.716 39.000 0.025 0.000 1.105 155 F HN 0.179 nan 8.300 nan 0.000 0.583 156 E N 1.440 121.752 120.200 0.186 0.000 2.498 156 E HA 0.096 4.441 4.350 -0.008 0.000 0.203 156 E C -0.443 176.212 176.600 0.092 0.000 1.013 156 E CA 0.084 56.545 56.400 0.102 0.000 0.927 156 E CB 0.461 30.191 29.700 0.050 0.000 1.012 156 E HN 0.648 nan 8.360 nan 0.000 0.482 157 Q N 0.893 120.785 119.800 0.152 0.000 2.379 157 Q HA 0.599 4.934 4.340 -0.008 0.000 0.278 157 Q C -0.808 175.256 176.000 0.107 0.000 1.068 157 Q CA -0.735 55.114 55.803 0.076 0.000 0.816 157 Q CB 2.884 31.666 28.738 0.074 0.000 1.387 157 Q HN 0.091 nan 8.270 nan 0.000 0.413 158 I N -2.312 118.248 120.570 -0.017 0.000 2.827 158 I HA 0.687 4.853 4.170 -0.008 0.000 0.298 158 I C -1.642 174.413 176.117 -0.103 0.000 1.235 158 I CA -0.961 60.368 61.300 0.048 0.000 1.021 158 I CB 2.565 40.609 38.000 0.074 0.000 1.259 158 I HN 0.445 nan 8.210 nan 0.000 0.427 159 K N 4.673 125.100 120.400 0.045 0.000 2.324 159 K HA 0.816 5.131 4.320 -0.008 0.000 0.253 159 K C -1.215 175.426 176.600 0.068 0.000 0.932 159 K CA -0.669 55.566 56.287 -0.087 0.000 0.799 159 K CB 2.244 34.700 32.500 -0.073 0.000 1.154 159 K HN 0.715 nan 8.250 nan 0.000 0.425 160 V N -0.257 119.621 119.914 -0.060 0.000 3.141 160 V HA 0.631 4.746 4.120 -0.008 0.000 0.312 160 V C -1.232 174.817 176.094 -0.075 0.000 1.157 160 V CA -1.224 61.055 62.300 -0.036 0.000 1.041 160 V CB 1.813 33.562 31.823 -0.123 0.000 1.071 160 V HN 0.570 nan 8.190 nan 0.000 0.441 161 K N 2.438 122.777 120.400 -0.101 0.000 2.130 161 K HA 0.745 5.060 4.320 -0.008 0.000 0.268 161 K C -0.422 176.086 176.600 -0.152 0.000 0.983 161 K CA -0.166 56.019 56.287 -0.171 0.000 0.893 161 K CB 1.833 34.138 32.500 -0.325 0.000 1.066 161 K HN 0.947 nan 8.250 nan 0.000 0.450 162 I N -4.052 116.501 120.570 -0.027 0.000 3.343 162 I HA 0.702 4.867 4.170 -0.008 0.000 0.315 162 I C 0.718 176.931 176.117 0.160 0.000 1.153 162 I CA -0.759 60.635 61.300 0.156 0.000 0.952 162 I CB 2.119 40.177 38.000 0.096 0.000 1.287 162 I HN 0.614 nan 8.210 nan 0.000 0.472 163 G N 0.672 109.620 108.800 0.247 0.000 2.176 163 G HA2 -0.211 3.745 3.960 -0.008 0.000 0.253 163 G HA3 -0.211 3.745 3.960 -0.008 0.000 0.253 163 G C 0.846 175.759 174.900 0.021 0.000 0.979 163 G CA 0.331 45.413 45.100 -0.029 0.000 0.641 163 G HN 1.396 nan 8.290 nan 0.000 0.530 164 G N -1.101 107.742 108.800 0.072 0.000 2.939 164 G HA2 0.453 4.408 3.960 -0.008 0.000 0.210 164 G HA3 0.453 4.408 3.960 -0.008 0.000 0.210 164 G C 0.499 175.169 174.900 -0.383 0.000 1.160 164 G CA 1.812 46.728 45.100 -0.308 0.000 0.770 164 G HN 1.031 nan 8.290 nan 0.000 0.543 165 T N -0.560 113.908 114.554 -0.143 0.000 2.812 165 T HA 0.474 4.819 4.350 -0.008 0.000 0.294 165 T C 0.327 175.104 174.700 0.129 0.000 1.159 165 T CA 0.265 62.327 62.100 -0.063 0.000 1.008 165 T CB 1.131 69.941 68.868 -0.095 0.000 1.289 165 T HN 0.368 nan 8.240 nan 0.000 0.514 166 S N 1.203 116.977 115.700 0.122 0.000 2.542 166 S HA 0.001 4.466 4.470 -0.008 0.000 0.287 166 S C 1.155 175.896 174.600 0.235 0.000 1.315 166 S CA -0.019 58.283 58.200 0.169 0.000 1.037 166 S CB -0.243 63.029 63.200 0.120 0.000 0.822 166 S HN 0.663 nan 8.310 nan 0.000 0.513 167 F N 2.800 122.802 119.950 0.087 0.000 2.065 167 F HA -0.145 4.378 4.527 -0.008 0.000 0.298 167 F C 2.430 178.170 175.800 -0.100 0.000 1.112 167 F CA 2.336 60.320 58.000 -0.027 0.000 1.212 167 F CB -0.545 38.345 39.000 -0.183 0.000 0.975 167 F HN 0.846 nan 8.300 nan 0.000 0.476 168 K N 0.208 120.521 120.400 -0.145 0.000 2.059 168 K HA -0.331 3.985 4.320 -0.008 0.000 0.212 168 K C 2.262 178.768 176.600 -0.156 0.000 1.050 168 K CA 2.263 58.429 56.287 -0.202 0.000 0.927 168 K CB -0.490 32.002 32.500 -0.013 0.000 0.714 168 K HN 0.550 nan 8.250 nan 0.000 0.447 169 E N -0.063 120.141 120.200 0.008 0.000 2.072 169 E HA -0.171 4.175 4.350 -0.008 0.000 0.190 169 E C 1.564 178.294 176.600 0.217 0.000 0.982 169 E CA 1.347 57.828 56.400 0.135 0.000 0.803 169 E CB 0.104 29.962 29.700 0.263 0.000 0.755 169 E HN 0.309 nan 8.360 nan 0.000 0.453 170 D N 0.021 120.569 120.400 0.246 0.000 2.117 170 D HA -0.131 4.504 4.640 -0.008 0.000 0.198 170 D C 2.069 178.503 176.300 0.223 0.000 0.982 170 D CA 0.891 55.145 54.000 0.422 0.000 0.828 170 D CB -0.100 41.061 40.800 0.602 0.000 0.967 170 D HN 0.102 nan 8.370 nan 0.000 0.464 171 V N 1.311 121.065 119.914 -0.268 0.000 2.332 171 V HA -0.248 3.867 4.120 -0.008 0.000 0.248 171 V C 2.547 178.518 176.094 -0.204 0.000 1.055 171 V CA 1.515 63.525 62.300 -0.483 0.000 1.038 171 V CB -0.370 30.737 31.823 -1.192 0.000 0.651 171 V HN 0.152 nan 8.190 nan 0.000 0.450 172 R N -1.014 119.398 120.500 -0.146 0.000 2.091 172 R HA -0.209 4.126 4.340 -0.008 0.000 0.238 172 R C 2.371 178.640 176.300 -0.051 0.000 1.136 172 R CA 1.898 57.952 56.100 -0.077 0.000 0.959 172 R CB -0.592 29.676 30.300 -0.053 0.000 0.856 172 R HN 0.716 nan 8.270 nan 0.000 0.437 173 H N 0.245 119.241 119.070 -0.124 0.000 2.326 173 H HA -0.085 4.466 4.556 -0.008 0.000 0.301 173 H C 1.844 177.087 175.328 -0.142 0.000 1.081 173 H CA 1.254 57.186 56.048 -0.193 0.000 1.334 173 H CB 0.323 30.017 29.762 -0.112 0.000 1.385 173 H HN 0.032 nan 8.280 nan 0.000 0.504 174 I N 1.693 122.160 120.570 -0.173 0.000 2.315 174 I HA -0.226 3.940 4.170 -0.008 0.000 0.248 174 I C 2.039 177.958 176.117 -0.331 0.000 1.117 174 I CA 0.701 61.815 61.300 -0.310 0.000 1.404 174 I CB -1.325 36.648 38.000 -0.046 0.000 1.071 174 I HN 0.328 nan 8.210 nan 0.000 0.419 175 N N 1.523 120.109 118.700 -0.191 0.000 2.104 175 N HA -0.147 4.588 4.740 -0.008 0.000 0.190 175 N C 1.929 177.096 175.510 -0.572 0.000 1.024 175 N CA 1.733 54.577 53.050 -0.343 0.000 0.853 175 N CB -0.220 38.162 38.487 -0.175 0.000 1.008 175 N HN 0.386 nan 8.380 nan 0.000 0.424 176 A N 1.208 123.848 122.820 -0.300 0.000 1.898 176 A HA -0.031 4.284 4.320 -0.008 0.000 0.216 176 A C 2.417 179.859 177.584 -0.237 0.000 1.181 176 A CA 0.795 52.723 52.037 -0.182 0.000 0.620 176 A CB -0.647 18.283 19.000 -0.117 0.000 0.819 176 A HN 0.200 nan 8.150 nan 0.000 0.442 177 L N -0.802 120.207 121.223 -0.356 0.000 2.017 177 L HA -0.230 4.105 4.340 -0.008 0.000 0.208 177 L C 2.935 179.605 176.870 -0.333 0.000 1.073 177 L CA 1.272 55.890 54.840 -0.370 0.000 0.745 177 L CB -0.642 41.111 42.059 -0.510 0.000 0.894 177 L HN 0.418 nan 8.230 nan 0.000 0.432 178 Q N -0.265 119.278 119.800 -0.428 0.000 2.077 178 Q HA -0.250 4.085 4.340 -0.008 0.000 0.206 178 Q C 2.071 177.971 176.000 -0.165 0.000 0.989 178 Q CA 1.934 57.498 55.803 -0.398 0.000 0.853 178 Q CB -0.495 27.919 28.738 -0.540 0.000 0.907 178 Q HN 0.683 nan 8.270 nan 0.000 0.418 179 H N -1.069 117.935 119.070 -0.109 0.000 2.428 179 H HA -0.018 4.532 4.556 -0.009 0.000 0.296 179 H C 1.960 177.247 175.328 -0.069 0.000 1.062 179 H CA 1.220 57.232 56.048 -0.060 0.000 1.350 179 H CB 0.424 30.163 29.762 -0.039 0.000 1.403 179 H HN 0.177 nan 8.280 nan 0.000 0.533 180 T N 0.029 114.596 114.554 0.022 0.000 2.852 180 T HA -0.001 4.344 4.350 -0.008 0.000 0.256 180 T C 2.333 177.004 174.700 -0.047 0.000 1.038 180 T CA 0.805 62.890 62.100 -0.024 0.000 1.141 180 T CB -0.202 68.629 68.868 -0.061 0.000 0.869 180 T HN 0.411 nan 8.240 nan 0.000 0.439 181 A N 0.880 123.647 122.820 -0.089 0.000 1.897 181 A HA 0.469 4.784 4.320 -0.008 0.000 0.215 181 A C 1.534 179.082 177.584 -0.060 0.000 1.181 181 A CA 1.192 53.175 52.037 -0.089 0.000 0.620 181 A CB -1.208 17.706 19.000 -0.142 0.000 0.821 181 A HN 0.898 nan 8.150 nan 0.000 0.443 182 G N -1.549 107.216 108.800 -0.058 0.000 2.846 182 G HA2 -0.081 3.874 3.960 -0.008 0.000 0.660 182 G HA3 -0.081 3.874 3.960 -0.008 0.000 0.660 182 G C 0.653 175.527 174.900 -0.042 0.000 1.464 182 G CA 0.560 45.643 45.100 -0.028 0.000 0.891 182 G HN 1.540 nan 8.290 nan 0.000 0.552 183 S N -1.141 114.552 115.700 -0.011 0.000 2.547 183 S HA 0.033 4.498 4.470 -0.008 0.000 0.235 183 S C 2.312 176.908 174.600 -0.007 0.000 0.980 183 S CA 1.731 59.928 58.200 -0.005 0.000 0.941 183 S CB -0.186 63.033 63.200 0.032 0.000 0.763 183 S HN 2.228 nan 8.310 nan 0.000 0.532 184 S N 0.680 116.375 115.700 -0.008 0.000 2.562 184 S HA 0.281 4.747 4.470 -0.008 0.000 0.221 184 S C 0.500 175.093 174.600 -0.011 0.000 0.975 184 S CA -0.450 57.748 58.200 -0.003 0.000 0.918 184 S CB -0.458 62.744 63.200 0.003 0.000 0.772 184 S HN 0.399 nan 8.310 nan 0.000 0.531 185 I N 3.157 123.707 120.570 -0.034 0.000 2.315 185 I HA 0.293 4.458 4.170 -0.008 0.000 0.291 185 I C 0.051 176.120 176.117 -0.080 0.000 1.006 185 I CA -0.402 60.871 61.300 -0.045 0.000 1.265 185 I CB 0.557 38.522 38.000 -0.058 0.000 1.387 185 I HN 0.018 nan 8.210 nan 0.000 0.475 186 T N 7.798 122.308 114.554 -0.072 0.000 2.817 186 T HA 0.229 4.574 4.350 -0.008 0.000 0.295 186 T C 0.229 174.805 174.700 -0.206 0.000 0.958 186 T CA 0.018 62.042 62.100 -0.126 0.000 1.157 186 T CB 0.226 69.027 68.868 -0.111 0.000 0.898 186 T HN 0.441 nan 8.240 nan 0.000 0.536 187 M N 4.670 124.113 119.600 -0.261 0.000 2.268 187 M HA 0.526 5.001 4.480 -0.008 0.000 0.344 187 M C -1.220 174.827 176.300 -0.422 0.000 1.106 187 M CA -0.680 54.422 55.300 -0.328 0.000 1.010 187 M CB 0.704 33.092 32.600 -0.353 0.000 1.649 187 M HN 0.519 nan 8.290 nan 0.000 0.443 188 I N 5.756 126.016 120.570 -0.516 0.000 2.404 188 I HA 0.352 4.517 4.170 -0.008 0.000 0.293 188 I C -1.056 174.799 176.117 -0.438 0.000 0.992 188 I CA -0.659 60.225 61.300 -0.693 0.000 1.149 188 I CB 1.636 38.915 38.000 -1.200 0.000 1.315 188 I HN 0.598 nan 8.210 nan 0.000 0.446 189 L N 5.310 126.332 121.223 -0.335 0.000 2.280 189 L HA 0.403 4.739 4.340 -0.008 0.000 0.287 189 L C -0.615 176.173 176.870 -0.136 0.000 1.023 189 L CA -0.477 54.226 54.840 -0.230 0.000 0.819 189 L CB 1.029 42.935 42.059 -0.254 0.000 1.212 189 L HN 0.503 nan 8.230 nan 0.000 0.420 190 D N 2.591 122.933 120.400 -0.095 0.000 2.412 190 D HA 0.372 5.007 4.640 -0.008 0.000 0.224 190 D C 0.598 176.880 176.300 -0.029 0.000 1.093 190 D CA -0.288 53.709 54.000 -0.004 0.000 0.850 190 D CB 2.088 42.910 40.800 0.038 0.000 1.046 190 D HN 0.570 nan 8.370 nan 0.000 0.507 191 A N 3.909 126.709 122.820 -0.032 0.000 2.218 191 A HA 0.036 4.351 4.320 -0.008 0.000 0.209 191 A C 0.887 178.401 177.584 -0.117 0.000 1.168 191 A CA -0.033 51.920 52.037 -0.141 0.000 0.804 191 A CB -0.694 18.166 19.000 -0.232 0.000 0.834 191 A HN 0.784 nan 8.150 nan 0.000 0.482 192 N N 0.187 118.883 118.700 -0.006 0.000 2.707 192 N HA -0.252 4.483 4.740 -0.008 0.000 0.253 192 N C -0.125 175.384 175.510 -0.001 0.000 0.998 192 N CA 0.930 53.991 53.050 0.019 0.000 0.751 192 N CB -1.389 37.095 38.487 -0.005 0.000 0.920 192 N HN 0.683 nan 8.380 nan 0.000 0.539 193 Q N -3.052 116.760 119.800 0.020 0.000 2.494 193 Q HA -0.320 4.015 4.340 -0.008 0.000 0.266 193 Q C 1.017 176.994 176.000 -0.039 0.000 1.053 193 Q CA 0.893 56.712 55.803 0.026 0.000 1.029 193 Q CB -1.760 27.025 28.738 0.080 0.000 1.423 193 Q HN 0.587 nan 8.270 nan 0.000 0.516 194 S N -1.046 114.557 115.700 -0.162 0.000 2.402 194 S HA -0.051 4.414 4.470 -0.008 0.000 0.229 194 S C 0.382 174.967 174.600 -0.025 0.000 1.021 194 S CA 0.805 58.891 58.200 -0.190 0.000 0.974 194 S CB 0.186 63.141 63.200 -0.409 0.000 0.800 194 S HN 0.404 nan 8.310 nan 0.000 0.484 195 Y N 1.882 122.211 120.300 0.049 0.000 2.568 195 Y HA 0.483 5.030 4.550 -0.006 0.000 0.327 195 Y C 0.377 176.273 175.900 -0.006 0.000 1.163 195 Y CA -2.394 55.733 58.100 0.044 0.000 1.219 195 Y CB 0.398 38.906 38.460 0.081 0.000 1.308 195 Y HN 0.258 nan 8.280 nan 0.000 0.503 196 D N -0.548 119.958 120.400 0.175 0.000 2.529 196 D HA 0.428 5.064 4.640 -0.008 0.000 0.273 196 D C 0.802 177.116 176.300 0.022 0.000 1.197 196 D CA -0.291 53.740 54.000 0.052 0.000 1.070 196 D CB 0.548 41.359 40.800 0.018 0.000 1.134 196 D HN 0.514 nan 8.370 nan 0.000 0.590 197 A N -0.208 122.594 122.820 -0.030 0.000 1.930 197 A HA 0.098 4.414 4.320 -0.008 0.000 0.217 197 A C 2.145 179.729 177.584 -0.000 0.000 1.175 197 A CA 2.230 54.250 52.037 -0.029 0.000 0.627 197 A CB -1.308 17.656 19.000 -0.059 0.000 0.815 197 A HN 0.678 nan 8.150 nan 0.000 0.443 198 A N -0.222 122.576 122.820 -0.037 0.000 1.933 198 A HA 0.178 4.493 4.320 -0.008 0.000 0.218 198 A C 2.430 179.962 177.584 -0.087 0.000 1.175 198 A CA 2.010 54.017 52.037 -0.050 0.000 0.628 198 A CB -0.793 18.162 19.000 -0.075 0.000 0.814 198 A HN 0.988 nan 8.150 nan 0.000 0.444 199 A N -0.490 122.239 122.820 -0.151 0.000 1.930 199 A HA 0.356 4.672 4.320 -0.008 0.000 0.215 199 A C 2.445 179.702 177.584 -0.544 0.000 1.176 199 A CA 1.506 53.318 52.037 -0.375 0.000 0.632 199 A CB -0.837 17.958 19.000 -0.342 0.000 0.819 199 A HN 0.925 nan 8.150 nan 0.000 0.445 200 A N -0.916 121.739 122.820 -0.275 0.000 1.877 200 A HA -0.107 4.208 4.320 -0.008 0.000 0.216 200 A C 1.998 179.677 177.584 0.157 0.000 1.186 200 A CA 1.580 53.630 52.037 0.022 0.000 0.620 200 A CB -0.804 18.312 19.000 0.193 0.000 0.822 200 A HN 0.628 nan 8.150 nan 0.000 0.443 201 F N 0.734 120.665 119.950 -0.031 0.000 2.307 201 F HA -0.136 4.385 4.527 -0.010 0.000 0.301 201 F C 2.047 177.764 175.800 -0.138 0.000 1.076 201 F CA 1.722 59.705 58.000 -0.028 0.000 1.383 201 F CB -0.090 38.877 39.000 -0.054 0.000 1.055 201 F HN 0.155 nan 8.300 nan 0.000 0.526 202 K N -0.827 119.417 120.400 -0.260 0.000 2.152 202 K HA -0.244 4.071 4.320 -0.008 0.000 0.206 202 K C 1.652 177.881 176.600 -0.618 0.000 1.048 202 K CA 1.955 57.864 56.287 -0.629 0.000 0.933 202 K CB -0.545 31.193 32.500 -1.271 0.000 0.721 202 K HN 0.386 nan 8.250 nan 0.000 0.447 203 W N 1.362 122.409 121.300 -0.422 0.000 2.468 203 W HA -0.140 4.516 4.660 -0.006 0.000 0.262 203 W C 2.068 178.061 176.519 -0.877 0.000 1.241 203 W CA 0.757 57.798 57.345 -0.508 0.000 1.232 203 W CB -0.153 28.858 29.460 -0.748 0.000 1.124 203 W HN 0.192 nan 8.180 nan 0.000 0.597 204 E N 1.609 121.456 120.200 -0.589 0.000 2.106 204 E HA -0.220 4.125 4.350 -0.008 0.000 0.192 204 E C 2.223 178.590 176.600 -0.388 0.000 0.984 204 E CA 1.674 57.774 56.400 -0.499 0.000 0.806 204 E CB -0.355 28.772 29.700 -0.954 0.000 0.750 204 E HN 0.367 nan 8.360 nan 0.000 0.458 205 R N -0.756 119.482 120.500 -0.436 0.000 2.193 205 R HA -0.160 4.175 4.340 -0.008 0.000 0.229 205 R C 1.433 177.364 176.300 -0.615 0.000 1.110 205 R CA 1.430 57.273 56.100 -0.429 0.000 0.988 205 R CB -0.651 29.404 30.300 -0.409 0.000 0.871 205 R HN 0.277 nan 8.270 nan 0.000 0.458 206 Y N -0.116 119.844 120.300 -0.567 0.000 2.269 206 Y HA 0.033 4.579 4.550 -0.006 0.000 0.294 206 Y C 1.942 177.405 175.900 -0.727 0.000 1.120 206 Y CA 0.685 58.217 58.100 -0.947 0.000 1.159 206 Y CB -0.173 37.495 38.460 -1.320 0.000 1.024 206 Y HN -0.116 nan 8.280 nan 0.000 0.532 207 F N -0.327 119.543 119.950 -0.134 0.000 2.216 207 F HA -0.215 4.308 4.527 -0.008 0.000 0.300 207 F C 2.521 178.321 175.800 0.000 0.000 1.085 207 F CA 0.949 58.990 58.000 0.068 0.000 1.326 207 F CB -1.435 37.632 39.000 0.110 0.000 1.027 207 F HN -0.083 nan 8.300 nan 0.000 0.497 208 S N -0.237 115.514 115.700 0.086 0.000 2.372 208 S HA -0.236 4.230 4.470 -0.008 0.000 0.227 208 S C 1.960 176.563 174.600 0.005 0.000 1.044 208 S CA 1.873 60.078 58.200 0.008 0.000 1.050 208 S CB -0.253 62.887 63.200 -0.099 0.000 0.901 208 S HN 0.511 nan 8.310 nan 0.000 0.447 209 E N -1.272 118.882 120.200 -0.077 0.000 2.190 209 E HA -0.013 4.332 4.350 -0.008 0.000 0.191 209 E C -0.026 176.655 176.600 0.135 0.000 0.978 209 E CA 0.060 56.434 56.400 -0.043 0.000 0.839 209 E CB 0.065 29.658 29.700 -0.178 0.000 0.787 209 E HN 0.409 nan 8.360 nan 0.000 0.473 210 W N 1.651 123.042 121.300 0.151 0.000 2.184 210 W HA 0.068 4.726 4.660 -0.004 0.000 0.338 210 W C 1.426 178.004 176.519 0.099 0.000 1.257 210 W CA 0.048 57.477 57.345 0.140 0.000 1.243 210 W CB 0.647 30.228 29.460 0.201 0.000 1.122 210 W HN -0.010 nan 8.180 nan 0.000 0.585 211 T N -2.287 112.442 114.554 0.291 0.000 3.003 211 T HA -0.046 4.299 4.350 -0.008 0.000 0.261 211 T C 0.518 175.281 174.700 0.105 0.000 1.003 211 T CA -0.001 62.199 62.100 0.166 0.000 0.917 211 T CB -0.078 68.863 68.868 0.123 0.000 1.084 211 T HN 0.376 nan 8.240 nan 0.000 0.522 212 N N 1.145 119.894 118.700 0.081 0.000 2.235 212 N HA 0.150 4.885 4.740 -0.008 0.000 0.231 212 N C -0.278 175.194 175.510 -0.062 0.000 1.177 212 N CA -0.513 52.533 53.050 -0.006 0.000 0.874 212 N CB 0.040 38.495 38.487 -0.053 0.000 1.097 212 N HN 0.278 nan 8.380 nan 0.000 0.518 213 I N 1.666 122.221 120.570 -0.024 0.000 2.436 213 I HA 0.170 4.335 4.170 -0.008 0.000 0.289 213 I C 1.805 177.843 176.117 -0.133 0.000 1.083 213 I CA -0.068 61.167 61.300 -0.109 0.000 1.372 213 I CB 0.341 38.283 38.000 -0.096 0.000 1.408 213 I HN 0.159 nan 8.210 nan 0.000 0.516 214 G N 7.133 115.795 108.800 -0.229 0.000 2.433 214 G HA2 -0.102 3.854 3.960 -0.008 0.000 0.216 214 G HA3 -0.102 3.854 3.960 -0.008 0.000 0.216 214 G C 0.045 174.988 174.900 0.072 0.000 1.186 214 G CA 0.655 45.651 45.100 -0.172 0.000 0.779 214 G HN 0.760 nan 8.290 nan 0.000 0.543 215 W N -2.997 118.190 121.300 -0.189 0.000 3.064 215 W HA 0.592 5.247 4.660 -0.009 0.000 0.328 215 W C -1.943 174.466 176.519 -0.183 0.000 1.210 215 W CA -1.622 55.612 57.345 -0.185 0.000 1.178 215 W CB 0.389 29.768 29.460 -0.136 0.000 1.416 215 W HN 0.132 nan 8.180 nan 0.000 0.568 216 L N 2.709 124.017 121.223 0.143 0.000 2.257 216 L HA 0.499 4.834 4.340 -0.008 0.000 0.290 216 L C -0.025 177.040 176.870 0.325 0.000 1.044 216 L CA -0.244 54.679 54.840 0.139 0.000 0.810 216 L CB 0.981 43.108 42.059 0.113 0.000 1.193 216 L HN 0.568 nan 8.230 nan 0.000 0.425 217 E N 4.110 124.508 120.200 0.331 0.000 2.197 217 E HA 0.162 4.507 4.350 -0.008 0.000 0.281 217 E C -0.444 176.324 176.600 0.281 0.000 0.995 217 E CA -0.333 56.304 56.400 0.395 0.000 0.808 217 E CB 0.566 30.525 29.700 0.432 0.000 1.093 217 E HN 0.683 nan 8.360 nan 0.000 0.394 218 E N 3.225 123.625 120.200 0.333 0.000 2.149 218 E HA -0.191 4.154 4.350 -0.008 0.000 0.191 218 E C -1.791 174.945 176.600 0.227 0.000 1.384 218 E CA 0.027 56.641 56.400 0.357 0.000 0.698 218 E CB -0.427 29.484 29.700 0.351 0.000 1.086 218 E HN 0.536 nan 8.360 nan 0.000 0.338 219 P HA -0.106 nan 4.420 nan 0.000 0.223 219 P C 0.518 177.838 177.300 0.034 0.000 1.151 219 P CA 1.203 64.374 63.100 0.120 0.000 0.787 219 P CB 0.307 32.114 31.700 0.178 0.000 0.788 220 L N -0.625 120.532 121.223 -0.110 0.000 2.301 220 L HA 0.550 4.886 4.340 -0.008 0.000 0.264 220 L C -2.571 174.257 176.870 -0.069 0.000 1.016 220 L CA -3.133 51.602 54.840 -0.176 0.000 0.821 220 L CB 1.591 43.357 42.059 -0.488 0.000 1.346 220 L HN -0.347 nan 8.230 nan 0.000 0.429 221 P HA 0.107 nan 4.420 nan 0.000 0.272 221 P C -0.266 177.063 177.300 0.048 0.000 1.240 221 P CA -0.019 63.126 63.100 0.074 0.000 0.791 221 P CB 0.459 32.201 31.700 0.069 0.000 0.978 222 F N -0.657 119.379 119.950 0.143 0.000 2.693 222 F HA 0.061 4.584 4.527 -0.007 0.000 0.303 222 F C 1.693 177.535 175.800 0.070 0.000 1.097 222 F CA 0.432 58.506 58.000 0.122 0.000 1.330 222 F CB -0.260 38.729 39.000 -0.017 0.000 1.067 222 F HN 0.191 nan 8.300 nan 0.000 0.565 223 D N -0.144 120.358 120.400 0.170 0.000 2.178 223 D HA -0.115 4.520 4.640 -0.008 0.000 0.201 223 D C 0.796 177.149 176.300 0.088 0.000 0.980 223 D CA 1.134 55.197 54.000 0.105 0.000 0.842 223 D CB 0.056 40.895 40.800 0.064 0.000 0.948 223 D HN 0.285 nan 8.370 nan 0.000 0.472 224 Q N 0.328 120.179 119.800 0.085 0.000 2.644 224 Q HA 0.193 4.528 4.340 -0.008 0.000 0.245 224 Q C -1.908 174.155 176.000 0.105 0.000 1.064 224 Q CA -1.606 54.237 55.803 0.068 0.000 0.860 224 Q CB 1.675 30.431 28.738 0.031 0.000 1.145 224 Q HN 0.052 nan 8.270 nan 0.000 0.515 225 P HA -0.204 nan 4.420 nan 0.000 0.217 225 P C 1.290 178.669 177.300 0.131 0.000 1.151 225 P CA 1.262 64.454 63.100 0.153 0.000 0.849 225 P CB 0.505 32.268 31.700 0.106 0.000 0.787 226 Q N -0.665 119.183 119.800 0.080 0.000 2.226 226 Q HA -0.148 4.187 4.340 -0.008 0.000 0.204 226 Q C 1.566 177.593 176.000 0.044 0.000 0.975 226 Q CA 1.247 57.084 55.803 0.058 0.000 0.866 226 Q CB -0.848 27.911 28.738 0.035 0.000 0.915 226 Q HN 0.368 nan 8.270 nan 0.000 0.440 227 D N -0.678 119.738 120.400 0.027 0.000 2.144 227 D HA -0.127 4.508 4.640 -0.008 0.000 0.200 227 D C 1.708 177.963 176.300 -0.076 0.000 0.978 227 D CA 0.793 54.772 54.000 -0.036 0.000 0.833 227 D CB -0.227 40.528 40.800 -0.075 0.000 0.961 227 D HN 0.304 nan 8.370 nan 0.000 0.470 228 Y N 1.397 121.662 120.300 -0.058 0.000 2.181 228 Y HA -0.186 4.360 4.550 -0.007 0.000 0.288 228 Y C 2.496 178.391 175.900 -0.009 0.000 1.146 228 Y CA 1.376 59.442 58.100 -0.056 0.000 1.164 228 Y CB -0.292 38.114 38.460 -0.089 0.000 0.982 228 Y HN -0.068 nan 8.280 nan 0.000 0.515 229 A N -0.034 122.879 122.820 0.155 0.000 1.877 229 A HA -0.268 4.047 4.320 -0.008 0.000 0.216 229 A C 2.334 179.957 177.584 0.064 0.000 1.186 229 A CA 1.907 54.003 52.037 0.099 0.000 0.620 229 A CB -0.896 18.149 19.000 0.075 0.000 0.822 229 A HN 0.555 nan 8.150 nan 0.000 0.443 230 M N -0.984 118.638 119.600 0.037 0.000 2.065 230 M HA -0.176 4.299 4.480 -0.008 0.000 0.259 230 M C 2.114 178.427 176.300 0.023 0.000 1.069 230 M CA 2.318 57.627 55.300 0.014 0.000 1.110 230 M CB -0.285 32.308 32.600 -0.013 0.000 1.328 230 M HN 0.374 nan 8.290 nan 0.000 0.405 231 L N 0.791 122.019 121.223 0.008 0.000 2.013 231 L HA -0.241 4.094 4.340 -0.008 0.000 0.212 231 L C 2.582 179.512 176.870 0.101 0.000 1.073 231 L CA 2.112 56.976 54.840 0.041 0.000 0.753 231 L CB -0.960 41.074 42.059 -0.042 0.000 0.890 231 L HN 0.384 nan 8.230 nan 0.000 0.432 232 R N -0.701 119.856 120.500 0.095 0.000 2.103 232 R HA -0.189 4.146 4.340 -0.008 0.000 0.242 232 R C 2.404 178.767 176.300 0.104 0.000 1.142 232 R CA 1.802 57.970 56.100 0.112 0.000 0.960 232 R CB -0.393 29.977 30.300 0.116 0.000 0.858 232 R HN 0.685 nan 8.270 nan 0.000 0.439 233 S N -0.254 115.500 115.700 0.090 0.000 2.474 233 S HA -0.055 4.410 4.470 -0.008 0.000 0.235 233 S C 1.673 176.337 174.600 0.107 0.000 0.997 233 S CA 0.560 58.810 58.200 0.083 0.000 0.949 233 S CB -0.082 63.153 63.200 0.059 0.000 0.766 233 S HN 0.398 nan 8.310 nan 0.000 0.517 234 R N -0.060 120.528 120.500 0.148 0.000 2.265 234 R HA 0.408 4.744 4.340 -0.008 0.000 0.194 234 R C 0.133 176.632 176.300 0.332 0.000 0.931 234 R CA 0.048 56.292 56.100 0.240 0.000 1.032 234 R CB 0.014 30.458 30.300 0.241 0.000 0.980 234 R HN 0.394 nan 8.270 nan 0.000 0.497 235 L N -0.154 121.220 121.223 0.251 0.000 2.375 235 L HA 0.232 4.567 4.340 -0.008 0.000 0.268 235 L C 1.046 178.010 176.870 0.157 0.000 1.058 235 L CA -0.250 54.730 54.840 0.234 0.000 0.803 235 L CB 1.845 44.045 42.059 0.235 0.000 1.212 235 L HN -0.098 nan 8.230 nan 0.000 0.451 236 S N 0.342 116.135 115.700 0.153 0.000 2.593 236 S HA 0.112 4.577 4.470 -0.008 0.000 0.217 236 S C 0.004 174.617 174.600 0.021 0.000 0.966 236 S CA -0.197 58.064 58.200 0.102 0.000 0.914 236 S CB -0.080 63.209 63.200 0.148 0.000 0.776 236 S HN 0.438 nan 8.310 nan 0.000 0.523 237 V N -1.394 118.480 119.914 -0.066 0.000 3.040 237 V HA 0.707 4.822 4.120 -0.008 0.000 0.312 237 V C -3.190 172.863 176.094 -0.069 0.000 1.115 237 V CA -2.967 59.240 62.300 -0.153 0.000 0.998 237 V CB 1.185 32.717 31.823 -0.485 0.000 1.042 237 V HN -0.206 nan 8.190 nan 0.000 0.433 238 P HA 0.378 nan 4.420 nan 0.000 0.270 238 P C -0.822 176.513 177.300 0.058 0.000 1.223 238 P CA -0.124 62.986 63.100 0.015 0.000 0.785 238 P CB 0.720 32.427 31.700 0.012 0.000 0.923 239 V N 0.977 120.920 119.914 0.049 0.000 2.495 239 V HA 0.712 4.828 4.120 -0.008 0.000 0.298 239 V C 0.168 176.253 176.094 -0.016 0.000 1.031 239 V CA -0.664 61.699 62.300 0.105 0.000 0.871 239 V CB 1.282 33.222 31.823 0.194 0.000 0.988 239 V HN 0.745 nan 8.190 nan 0.000 0.432 240 A N 2.974 125.769 122.820 -0.042 0.000 2.380 240 A HA 1.072 5.387 4.320 -0.008 0.000 0.315 240 A C 0.093 177.703 177.584 0.044 0.000 1.101 240 A CA 0.008 51.916 52.037 -0.214 0.000 0.771 240 A CB 2.042 20.551 19.000 -0.818 0.000 1.287 240 A HN 1.527 nan 8.150 nan 0.000 0.436 241 G N -1.487 107.332 108.800 0.032 0.000 2.340 241 G HA2 0.600 4.555 3.960 -0.008 0.000 0.299 241 G HA3 0.600 4.555 3.960 -0.008 0.000 0.299 241 G C 0.253 175.153 174.900 -0.001 0.000 1.291 241 G CA 0.645 45.846 45.100 0.169 0.000 0.841 241 G HN 2.331 nan 8.290 nan 0.000 0.500 242 G N -0.848 107.809 108.800 -0.238 0.000 2.141 242 G HA2 -0.116 3.839 3.960 -0.008 0.000 0.164 242 G HA3 -0.116 3.839 3.960 -0.008 0.000 0.164 242 G C 0.821 175.597 174.900 -0.208 0.000 1.009 242 G CA 1.291 46.162 45.100 -0.382 0.000 0.677 242 G HN 1.428 nan 8.290 nan 0.000 0.508 243 E N -0.132 119.936 120.200 -0.221 0.000 2.268 243 E HA -0.062 4.283 4.350 -0.008 0.000 0.195 243 E C 1.395 177.995 176.600 -0.001 0.000 0.995 243 E CA 1.155 57.428 56.400 -0.211 0.000 0.836 243 E CB -0.276 29.002 29.700 -0.704 0.000 0.763 243 E HN 0.573 nan 8.360 nan 0.000 0.491 244 N N 0.052 118.667 118.700 -0.140 0.000 2.230 244 N HA 0.114 4.850 4.740 -0.008 0.000 0.202 244 N C -0.370 174.996 175.510 -0.239 0.000 1.119 244 N CA -0.407 52.549 53.050 -0.157 0.000 0.851 244 N CB 0.354 38.725 38.487 -0.193 0.000 0.990 244 N HN 0.065 nan 8.380 nan 0.000 0.497 245 M N 0.828 120.220 119.600 -0.346 0.000 2.245 245 M HA 0.056 4.531 4.480 -0.008 0.000 0.344 245 M C 1.089 177.237 176.300 -0.254 0.000 1.170 245 M CA 0.582 55.591 55.300 -0.484 0.000 1.135 245 M CB 0.512 32.449 32.600 -1.105 0.000 1.574 245 M HN 0.016 nan 8.290 nan 0.000 0.452 246 K N 0.926 121.202 120.400 -0.207 0.000 2.418 246 K HA 0.249 4.564 4.320 -0.008 0.000 0.195 246 K C 0.911 177.486 176.600 -0.042 0.000 1.035 246 K CA 0.323 56.558 56.287 -0.087 0.000 1.003 246 K CB 0.384 32.834 32.500 -0.083 0.000 0.793 246 K HN 0.945 nan 8.250 nan 0.000 0.494 247 G N -0.152 108.596 108.800 -0.085 0.000 2.315 247 G HA2 0.012 3.967 3.960 -0.008 0.000 0.294 247 G HA3 0.012 3.967 3.960 -0.008 0.000 0.294 247 G C -2.740 172.190 174.900 0.050 0.000 1.300 247 G CA -0.963 44.150 45.100 0.021 0.000 0.843 247 G HN -0.341 nan 8.290 nan 0.000 0.527 248 P HA -0.077 nan 4.420 nan 0.000 0.216 248 P C 2.160 179.518 177.300 0.096 0.000 1.153 248 P CA 2.768 65.962 63.100 0.157 0.000 0.858 248 P CB 0.125 31.879 31.700 0.089 0.000 0.789 249 A N -0.520 122.319 122.820 0.031 0.000 1.972 249 A HA -0.247 4.068 4.320 -0.008 0.000 0.219 249 A C 2.159 179.721 177.584 -0.036 0.000 1.169 249 A CA 1.470 53.512 52.037 0.009 0.000 0.635 249 A CB -1.131 17.868 19.000 -0.002 0.000 0.810 249 A HN 0.248 nan 8.150 nan 0.000 0.446 250 Q N -1.802 117.931 119.800 -0.111 0.000 2.172 250 Q HA -0.131 4.204 4.340 -0.008 0.000 0.200 250 Q C 1.665 177.511 176.000 -0.258 0.000 0.964 250 Q CA 1.429 57.103 55.803 -0.215 0.000 0.855 250 Q CB -0.264 28.278 28.738 -0.327 0.000 0.918 250 Q HN 0.886 nan 8.270 nan 0.000 0.444 251 Y N -0.225 119.988 120.300 -0.144 0.000 2.314 251 Y HA -0.175 4.370 4.550 -0.008 0.000 0.293 251 Y C 2.351 178.121 175.900 -0.216 0.000 1.129 251 Y CA 0.316 58.300 58.100 -0.194 0.000 1.201 251 Y CB 0.034 38.374 38.460 -0.200 0.000 0.999 251 Y HN -0.106 nan 8.280 nan 0.000 0.541 252 V N 1.754 121.676 119.914 0.014 0.000 2.250 252 V HA -0.289 3.827 4.120 -0.008 0.000 0.250 252 V C -0.315 175.737 176.094 -0.071 0.000 1.060 252 V CA 2.455 64.739 62.300 -0.028 0.000 1.030 252 V CB -1.717 30.165 31.823 0.099 0.000 0.643 252 V HN 0.328 nan 8.190 nan 0.000 0.445 253 P HA -0.108 nan 4.420 nan 0.000 0.223 253 P C 1.824 179.095 177.300 -0.048 0.000 1.151 253 P CA 1.317 64.406 63.100 -0.019 0.000 0.787 253 P CB -0.027 31.672 31.700 -0.002 0.000 0.788 254 L N -1.141 120.037 121.223 -0.074 0.000 2.093 254 L HA -0.091 4.244 4.340 -0.008 0.000 0.208 254 L C 2.733 179.519 176.870 -0.140 0.000 1.085 254 L CA 1.155 55.958 54.840 -0.062 0.000 0.755 254 L CB -0.754 41.281 42.059 -0.040 0.000 0.904 254 L HN -0.053 nan 8.230 nan 0.000 0.435 255 L N -1.319 119.709 121.223 -0.324 0.000 2.127 255 L HA -0.075 4.260 4.340 -0.008 0.000 0.203 255 L C 2.698 179.333 176.870 -0.392 0.000 1.080 255 L CA 0.645 55.114 54.840 -0.618 0.000 0.768 255 L CB -0.435 40.752 42.059 -1.453 0.000 0.924 255 L HN 0.130 nan 8.230 nan 0.000 0.444 256 S N -0.229 115.349 115.700 -0.203 0.000 2.383 256 S HA -0.250 4.215 4.470 -0.008 0.000 0.229 256 S C 1.771 176.423 174.600 0.087 0.000 1.030 256 S CA 1.376 59.672 58.200 0.160 0.000 1.002 256 S CB -0.231 63.073 63.200 0.174 0.000 0.829 256 S HN 0.463 nan 8.310 nan 0.000 0.467 257 Q N -0.102 119.713 119.800 0.025 0.000 2.403 257 Q HA 0.246 4.581 4.340 -0.008 0.000 0.203 257 Q C -0.235 175.789 176.000 0.040 0.000 0.932 257 Q CA -0.129 55.698 55.803 0.040 0.000 0.945 257 Q CB 0.189 28.950 28.738 0.039 0.000 1.045 257 Q HN 0.327 nan 8.270 nan 0.000 0.511 258 R N -1.520 118.993 120.500 0.022 0.000 3.423 258 R HA -0.210 4.125 4.340 -0.008 0.000 0.271 258 R C 0.341 176.664 176.300 0.038 0.000 1.093 258 R CA 0.350 56.468 56.100 0.030 0.000 0.730 258 R CB -2.925 27.408 30.300 0.055 0.000 1.190 258 R HN 0.367 nan 8.270 nan 0.000 0.437 259 C N -0.118 119.199 119.300 0.028 0.000 2.464 259 C HA 0.143 4.598 4.460 -0.008 0.000 0.278 259 C C 1.186 176.219 174.990 0.072 0.000 1.375 259 C CA 0.414 59.480 59.018 0.080 0.000 1.761 259 C CB -0.316 27.457 27.740 0.054 0.000 1.944 259 C HN 0.355 nan 8.230 nan 0.000 0.509 260 L N 0.108 121.329 121.223 -0.004 0.000 2.422 260 L HA 0.342 4.677 4.340 -0.008 0.000 0.264 260 L C 0.110 176.934 176.870 -0.076 0.000 0.984 260 L CA -0.300 54.518 54.840 -0.037 0.000 0.819 260 L CB 1.717 43.724 42.059 -0.086 0.000 1.330 260 L HN -0.018 nan 8.230 nan 0.000 0.410 261 D N 1.859 122.201 120.400 -0.097 0.000 2.271 261 D HA 0.229 4.865 4.640 -0.008 0.000 0.206 261 D C 0.093 176.237 176.300 -0.260 0.000 0.967 261 D CA 1.351 55.263 54.000 -0.147 0.000 0.867 261 D CB 1.065 41.789 40.800 -0.128 0.000 0.960 261 D HN 0.257 nan 8.370 nan 0.000 0.509 262 I N 1.364 121.741 120.570 -0.321 0.000 2.610 262 I HA 0.228 4.394 4.170 -0.008 0.000 0.289 262 I C -0.329 175.563 176.117 -0.375 0.000 1.163 262 I CA -0.903 60.131 61.300 -0.444 0.000 1.044 262 I CB 2.558 40.110 38.000 -0.748 0.000 1.251 262 I HN -0.196 nan 8.210 nan 0.000 0.424 263 I N 2.371 122.723 120.570 -0.365 0.000 2.664 263 I HA 0.557 4.723 4.170 -0.008 0.000 0.308 263 I C -0.574 175.382 176.117 -0.269 0.000 0.984 263 I CA -0.298 60.800 61.300 -0.337 0.000 1.213 263 I CB 1.335 38.945 38.000 -0.650 0.000 1.379 263 I HN 0.608 nan 8.210 nan 0.000 0.501 264 Q N 3.939 123.675 119.800 -0.106 0.000 3.300 264 Q HA 0.390 4.725 4.340 -0.008 0.000 0.271 264 Q C -2.577 173.499 176.000 0.127 0.000 0.926 264 Q CA -1.774 54.050 55.803 0.036 0.000 0.788 264 Q CB 1.296 30.134 28.738 0.166 0.000 1.385 264 Q HN 0.519 nan 8.270 nan 0.000 0.424 265 P HA 0.030 nan 4.420 nan 0.000 0.274 265 P C -0.708 176.842 177.300 0.416 0.000 1.231 265 P CA -0.017 63.243 63.100 0.266 0.000 0.790 265 P CB 1.158 32.898 31.700 0.067 0.000 0.951 266 D N 1.456 122.056 120.400 0.333 0.000 2.391 266 D HA 0.097 4.732 4.640 -0.008 0.000 0.245 266 D C 1.231 177.573 176.300 0.069 0.000 1.069 266 D CA -0.800 53.282 54.000 0.138 0.000 0.831 266 D CB 1.847 42.522 40.800 -0.208 0.000 1.204 266 D HN -0.095 nan 8.370 nan 0.000 0.503 267 V N 4.157 123.919 119.914 -0.252 0.000 2.380 267 V HA -0.249 3.866 4.120 -0.008 0.000 0.251 267 V C 2.209 178.225 176.094 -0.131 0.000 1.063 267 V CA 1.625 63.656 62.300 -0.449 0.000 1.055 267 V CB -0.464 30.958 31.823 -0.668 0.000 0.657 267 V HN 0.695 nan 8.190 nan 0.000 0.455 268 M N -1.383 118.146 119.600 -0.118 0.000 2.561 268 M HA 0.056 4.531 4.480 -0.008 0.000 0.238 268 M C 1.585 177.985 176.300 0.167 0.000 1.131 268 M CA 0.993 56.289 55.300 -0.007 0.000 1.046 268 M CB -0.257 32.332 32.600 -0.019 0.000 1.532 268 M HN 0.511 nan 8.290 nan 0.000 0.497 269 H N -0.820 118.283 119.070 0.056 0.000 2.654 269 H HA 0.151 4.702 4.556 -0.008 0.000 0.264 269 H C 0.934 176.287 175.328 0.042 0.000 0.954 269 H CA -0.409 55.666 56.048 0.045 0.000 1.199 269 H CB 0.796 30.578 29.762 0.032 0.000 1.446 269 H HN 0.205 nan 8.280 nan 0.000 0.516 270 V N -0.462 119.570 119.914 0.196 0.000 3.262 270 V HA 0.192 4.307 4.120 -0.008 0.000 0.313 270 V C 0.429 176.584 176.094 0.102 0.000 1.070 270 V CA -1.109 61.281 62.300 0.150 0.000 1.049 270 V CB 1.436 33.397 31.823 0.229 0.000 1.157 270 V HN 0.195 nan 8.190 nan 0.000 0.454 271 N N 2.381 121.123 118.700 0.071 0.000 3.178 271 N HA 0.414 5.149 4.740 -0.008 0.000 0.300 271 N C 0.533 176.069 175.510 0.043 0.000 1.242 271 N CA 1.090 54.162 53.050 0.037 0.000 1.192 271 N CB -0.014 38.477 38.487 0.008 0.000 1.463 271 N HN 1.407 nan 8.380 nan 0.000 0.539 272 G N 0.376 109.208 108.800 0.053 0.000 2.712 272 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.683 272 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.683 272 G C 0.515 175.462 174.900 0.078 0.000 1.320 272 G CA -0.587 44.538 45.100 0.042 0.000 0.847 272 G HN 0.281 nan 8.290 nan 0.000 0.553 273 I N 0.007 120.613 120.570 0.060 0.000 2.617 273 I HA 0.109 4.274 4.170 -0.008 0.000 0.256 273 I C 2.020 178.203 176.117 0.109 0.000 1.167 273 I CA 2.000 63.364 61.300 0.107 0.000 1.469 273 I CB -0.184 37.882 38.000 0.109 0.000 1.098 273 I HN 0.541 nan 8.210 nan 0.000 0.436 274 D N 0.208 120.642 120.400 0.057 0.000 2.123 274 D HA -0.222 4.413 4.640 -0.008 0.000 0.200 274 D C 1.921 178.224 176.300 0.005 0.000 0.976 274 D CA 1.222 55.215 54.000 -0.012 0.000 0.831 274 D CB -0.032 40.777 40.800 0.016 0.000 0.974 274 D HN 0.484 nan 8.370 nan 0.000 0.469 275 E N -0.034 120.198 120.200 0.053 0.000 2.106 275 E HA -0.160 4.185 4.350 -0.008 0.000 0.192 275 E C 1.888 178.535 176.600 0.079 0.000 0.984 275 E CA 0.472 56.906 56.400 0.057 0.000 0.806 275 E CB -0.210 29.528 29.700 0.064 0.000 0.750 275 E HN 0.143 nan 8.360 nan 0.000 0.458 276 F N 1.359 121.299 119.950 -0.017 0.000 2.075 276 F HA -0.134 4.388 4.527 -0.008 0.000 0.297 276 F C 2.128 177.890 175.800 -0.063 0.000 1.113 276 F CA 1.708 59.700 58.000 -0.014 0.000 1.218 276 F CB -0.093 38.910 39.000 0.005 0.000 0.984 276 F HN -0.097 nan 8.300 nan 0.000 0.472 277 R N 0.161 120.641 120.500 -0.034 0.000 2.105 277 R HA -0.189 4.146 4.340 -0.008 0.000 0.239 277 R C 1.789 177.964 176.300 -0.209 0.000 1.135 277 R CA 1.629 57.608 56.100 -0.201 0.000 0.967 277 R CB -0.734 29.377 30.300 -0.314 0.000 0.861 277 R HN 0.328 nan 8.270 nan 0.000 0.442 278 D N 0.197 120.518 120.400 -0.131 0.000 2.178 278 D HA -0.124 4.511 4.640 -0.008 0.000 0.201 278 D C 1.900 178.132 176.300 -0.113 0.000 0.980 278 D CA 0.933 54.886 54.000 -0.078 0.000 0.842 278 D CB -0.307 40.484 40.800 -0.015 0.000 0.948 278 D HN 0.253 nan 8.370 nan 0.000 0.472 279 C N 0.372 119.558 119.300 -0.190 0.000 2.432 279 C HA -0.051 4.404 4.460 -0.008 0.000 0.277 279 C C 2.877 177.640 174.990 -0.378 0.000 1.249 279 C CA 0.167 59.021 59.018 -0.274 0.000 1.725 279 C CB -1.051 26.497 27.740 -0.320 0.000 2.028 279 C HN 0.359 nan 8.230 nan 0.000 0.477 280 L N 0.207 121.170 121.223 -0.434 0.000 2.017 280 L HA -0.185 4.150 4.340 -0.008 0.000 0.208 280 L C 2.734 179.429 176.870 -0.291 0.000 1.073 280 L CA 1.486 56.102 54.840 -0.374 0.000 0.745 280 L CB -0.880 40.970 42.059 -0.348 0.000 0.894 280 L HN 0.269 nan 8.230 nan 0.000 0.432 281 Q N 0.265 119.904 119.800 -0.268 0.000 2.119 281 Q HA -0.195 4.141 4.340 -0.008 0.000 0.201 281 Q C 2.032 177.811 176.000 -0.369 0.000 0.972 281 Q CA 1.429 57.019 55.803 -0.354 0.000 0.847 281 Q CB -0.299 28.295 28.738 -0.241 0.000 0.903 281 Q HN 0.349 nan 8.270 nan 0.000 0.433 282 L N -0.146 121.007 121.223 -0.117 0.000 2.046 282 L HA -0.051 4.284 4.340 -0.008 0.000 0.208 282 L C 1.972 178.893 176.870 0.084 0.000 1.077 282 L CA 2.101 56.998 54.840 0.096 0.000 0.747 282 L CB -0.941 41.178 42.059 0.100 0.000 0.896 282 L HN 0.195 nan 8.230 nan 0.000 0.432 283 A N -0.341 122.413 122.820 -0.110 0.000 1.883 283 A HA -0.217 4.098 4.320 -0.008 0.000 0.217 283 A C 2.346 179.899 177.584 -0.051 0.000 1.186 283 A CA 1.663 53.628 52.037 -0.119 0.000 0.624 283 A CB -0.580 18.266 19.000 -0.257 0.000 0.822 283 A HN 0.441 nan 8.150 nan 0.000 0.444 284 R N -1.159 119.244 120.500 -0.162 0.000 2.112 284 R HA -0.200 4.135 4.340 -0.008 0.000 0.242 284 R C 1.960 178.223 176.300 -0.061 0.000 1.137 284 R CA 1.982 57.979 56.100 -0.172 0.000 0.944 284 R CB -1.169 28.926 30.300 -0.342 0.000 0.857 284 R HN 0.690 nan 8.270 nan 0.000 0.435 285 Y N -0.622 119.695 120.300 0.027 0.000 2.274 285 Y HA -0.121 4.424 4.550 -0.008 0.000 0.290 285 Y C 2.129 177.996 175.900 -0.055 0.000 1.145 285 Y CA 0.513 58.599 58.100 -0.022 0.000 1.203 285 Y CB -0.687 37.741 38.460 -0.053 0.000 0.984 285 Y HN -0.010 nan 8.280 nan 0.000 0.533 286 F N -0.690 119.320 119.950 0.099 0.000 2.780 286 F HA 0.218 4.740 4.527 -0.008 0.000 0.299 286 F C 1.902 177.714 175.800 0.020 0.000 1.146 286 F CA 0.857 58.883 58.000 0.044 0.000 1.428 286 F CB -0.048 38.957 39.000 0.008 0.000 1.115 286 F HN 0.140 nan 8.300 nan 0.000 0.583 287 G N 0.962 109.864 108.800 0.171 0.000 2.147 287 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.244 287 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.244 287 G C 0.036 174.982 174.900 0.076 0.000 1.005 287 G CA 0.225 45.396 45.100 0.117 0.000 0.713 287 G HN 0.509 nan 8.290 nan 0.000 0.515 288 V N -3.589 116.347 119.914 0.036 0.000 3.096 288 V HA 0.911 5.027 4.120 -0.008 0.000 0.319 288 V C 0.581 176.578 176.094 -0.163 0.000 1.103 288 V CA -1.582 60.672 62.300 -0.076 0.000 1.016 288 V CB 1.603 33.359 31.823 -0.112 0.000 1.090 288 V HN 0.338 nan 8.190 nan 0.000 0.449 289 R N 0.684 121.014 120.500 -0.284 0.000 2.607 289 R HA 0.854 5.189 4.340 -0.008 0.000 0.261 289 R C -0.543 175.546 176.300 -0.351 0.000 1.051 289 R CA -0.187 55.685 56.100 -0.381 0.000 1.110 289 R CB 1.783 31.713 30.300 -0.616 0.000 1.158 289 R HN 1.128 nan 8.270 nan 0.000 0.543 290 A N 0.472 123.102 122.820 -0.317 0.000 2.408 290 A HA 0.410 4.725 4.320 -0.008 0.000 0.295 290 A C -1.188 176.275 177.584 -0.201 0.000 1.040 290 A CA -0.453 51.411 52.037 -0.288 0.000 0.707 290 A CB 1.836 20.661 19.000 -0.291 0.000 1.235 290 A HN 0.476 nan 8.150 nan 0.000 0.418 291 S N 2.247 117.845 115.700 -0.170 0.000 2.774 291 S HA 0.608 5.073 4.470 -0.008 0.000 0.297 291 S C 0.066 174.737 174.600 0.119 0.000 1.143 291 S CA 0.146 58.345 58.200 -0.002 0.000 1.090 291 S CB 0.530 63.716 63.200 -0.023 0.000 1.019 291 S HN 2.022 nan 8.310 nan 0.000 0.482 292 A N 4.958 127.885 122.820 0.177 0.000 2.546 292 A HA 0.226 4.541 4.320 -0.008 0.000 0.243 292 A C 0.315 178.052 177.584 0.254 0.000 1.063 292 A CA 0.195 52.399 52.037 0.278 0.000 0.757 292 A CB -0.096 19.136 19.000 0.388 0.000 0.991 292 A HN 0.937 nan 8.150 nan 0.000 0.503 293 H N 1.483 120.651 119.070 0.164 0.000 2.582 293 H HA 0.478 5.030 4.556 -0.008 0.000 0.345 293 H C 0.070 175.414 175.328 0.026 0.000 1.104 293 H CA 0.842 56.965 56.048 0.125 0.000 1.390 293 H CB 1.311 31.147 29.762 0.124 0.000 1.461 293 H HN 0.740 nan 8.280 nan 0.000 0.551 294 A N 5.621 128.371 122.820 -0.117 0.000 3.464 294 A HA 0.004 4.319 4.320 -0.008 0.000 0.243 294 A C 0.115 177.597 177.584 -0.171 0.000 1.100 294 A CA -0.589 51.363 52.037 -0.141 0.000 0.957 294 A CB -0.797 18.081 19.000 -0.204 0.000 1.340 294 A HN 0.867 nan 8.150 nan 0.000 0.645 295 Y N 0.977 121.179 120.300 -0.163 0.000 2.114 295 Y HA -0.087 4.459 4.550 -0.008 0.000 0.284 295 Y C 0.470 176.304 175.900 -0.110 0.000 1.143 295 Y CA 1.856 59.884 58.100 -0.120 0.000 1.135 295 Y CB 0.223 38.691 38.460 0.015 0.000 0.980 295 Y HN 0.438 nan 8.280 nan 0.000 0.499 296 D N -0.302 119.920 120.400 -0.297 0.000 2.326 296 D HA 0.483 5.118 4.640 -0.008 0.000 0.251 296 D C -0.397 175.755 176.300 -0.246 0.000 1.023 296 D CA 0.920 54.720 54.000 -0.333 0.000 0.966 296 D CB 1.490 42.190 40.800 -0.166 0.000 1.156 296 D HN 0.493 nan 8.370 nan 0.000 0.494 297 G N -0.816 107.846 108.800 -0.231 0.000 3.014 297 G HA2 0.137 4.092 3.960 -0.008 0.000 0.683 297 G HA3 0.137 4.092 3.960 -0.008 0.000 0.683 297 G C -0.086 174.657 174.900 -0.262 0.000 1.271 297 G CA 0.205 45.178 45.100 -0.211 0.000 0.843 297 G HN 0.435 nan 8.290 nan 0.000 0.612 298 S N 0.889 116.469 115.700 -0.200 0.000 3.640 298 S HA 0.165 4.630 4.470 -0.008 0.000 0.246 298 S C 1.871 176.383 174.600 -0.148 0.000 1.133 298 S CA 1.366 59.439 58.200 -0.211 0.000 0.882 298 S CB -0.462 62.645 63.200 -0.154 0.000 1.015 298 S HN 1.541 nan 8.310 nan 0.000 0.469 299 L N 2.901 124.074 121.223 -0.084 0.000 2.068 299 L HA 0.208 4.543 4.340 -0.008 0.000 0.204 299 L C 2.413 179.327 176.870 0.074 0.000 1.076 299 L CA 2.849 57.687 54.840 -0.003 0.000 0.753 299 L CB -1.010 41.083 42.059 0.056 0.000 0.910 299 L HN 0.566 nan 8.230 nan 0.000 0.439 300 S N -0.459 115.257 115.700 0.027 0.000 2.382 300 S HA -0.292 4.174 4.470 -0.008 0.000 0.228 300 S C 2.221 176.789 174.600 -0.053 0.000 1.027 300 S CA 1.294 59.502 58.200 0.013 0.000 0.991 300 S CB -0.813 62.344 63.200 -0.072 0.000 0.823 300 S HN 0.567 nan 8.310 nan 0.000 0.469 301 R N 0.475 120.894 120.500 -0.135 0.000 2.096 301 R HA -0.029 4.307 4.340 -0.008 0.000 0.235 301 R C 2.316 178.522 176.300 -0.157 0.000 1.127 301 R CA 1.266 57.259 56.100 -0.179 0.000 0.968 301 R CB -0.480 29.632 30.300 -0.314 0.000 0.861 301 R HN 0.451 nan 8.270 nan 0.000 0.440 302 L N 0.126 121.226 121.223 -0.206 0.000 2.046 302 L HA -0.171 4.164 4.340 -0.008 0.000 0.208 302 L C 1.621 178.116 176.870 -0.626 0.000 1.077 302 L CA 1.781 56.356 54.840 -0.441 0.000 0.747 302 L CB -0.711 41.058 42.059 -0.483 0.000 0.896 302 L HN 0.181 nan 8.230 nan 0.000 0.432 303 Y N -0.460 119.694 120.300 -0.244 0.000 2.224 303 Y HA -0.176 4.370 4.550 -0.008 0.000 0.289 303 Y C 2.527 178.490 175.900 0.105 0.000 1.146 303 Y CA 1.553 59.676 58.100 0.038 0.000 1.182 303 Y CB -0.778 37.765 38.460 0.139 0.000 0.983 303 Y HN 0.307 nan 8.280 nan 0.000 0.524 304 A N -0.166 122.698 122.820 0.073 0.000 1.933 304 A HA -0.157 4.158 4.320 -0.008 0.000 0.218 304 A C 2.218 179.923 177.584 0.201 0.000 1.175 304 A CA 1.501 53.592 52.037 0.090 0.000 0.628 304 A CB -1.008 17.972 19.000 -0.033 0.000 0.814 304 A HN 0.480 nan 8.150 nan 0.000 0.444 305 L N -1.731 119.528 121.223 0.060 0.000 2.056 305 L HA -0.150 4.185 4.340 -0.008 0.000 0.207 305 L C 2.486 179.479 176.870 0.205 0.000 1.078 305 L CA 1.064 55.944 54.840 0.066 0.000 0.749 305 L CB -0.590 41.434 42.059 -0.059 0.000 0.901 305 L HN 0.330 nan 8.230 nan 0.000 0.433 306 F N 0.435 120.495 119.950 0.183 0.000 2.065 306 F HA -0.273 4.250 4.527 -0.008 0.000 0.298 306 F C 2.690 178.775 175.800 0.475 0.000 1.112 306 F CA 1.070 59.218 58.000 0.246 0.000 1.212 306 F CB -1.477 37.589 39.000 0.110 0.000 0.975 306 F HN 0.044 nan 8.300 nan 0.000 0.476 307 A N -0.660 122.633 122.820 0.789 0.000 1.917 307 A HA -0.295 4.020 4.320 -0.008 0.000 0.219 307 A C 2.152 179.953 177.584 0.362 0.000 1.182 307 A CA 2.040 54.404 52.037 0.546 0.000 0.633 307 A CB -0.962 18.341 19.000 0.505 0.000 0.819 307 A HN 0.390 nan 8.150 nan 0.000 0.448 308 Q N -0.542 119.453 119.800 0.324 0.000 2.119 308 Q HA 0.035 4.370 4.340 -0.008 0.000 0.201 308 Q C 2.021 178.159 176.000 0.231 0.000 0.972 308 Q CA 1.742 57.681 55.803 0.226 0.000 0.847 308 Q CB -0.553 28.302 28.738 0.195 0.000 0.903 308 Q HN 0.601 nan 8.270 nan 0.000 0.433 309 A N -1.265 121.725 122.820 0.283 0.000 2.067 309 A HA -0.124 4.191 4.320 -0.008 0.000 0.219 309 A C 1.869 179.661 177.584 0.347 0.000 1.158 309 A CA 1.279 53.485 52.037 0.282 0.000 0.661 309 A CB -0.497 18.671 19.000 0.279 0.000 0.801 309 A HN 0.520 nan 8.150 nan 0.000 0.452 310 C N -0.813 118.717 119.300 0.384 0.000 2.754 310 C HA 0.441 4.897 4.460 -0.008 0.000 0.276 310 C C 0.423 175.669 174.990 0.426 0.000 1.264 310 C CA -0.656 58.629 59.018 0.445 0.000 1.700 310 C CB -1.810 26.201 27.740 0.452 0.000 1.885 310 C HN 0.512 nan 8.230 nan 0.000 0.607 311 L N 3.519 124.871 121.223 0.214 0.000 2.307 311 L HA 0.514 4.849 4.340 -0.008 0.000 0.282 311 L C -2.089 174.547 176.870 -0.389 0.000 1.051 311 L CA -2.085 52.745 54.840 -0.017 0.000 0.804 311 L CB 0.611 42.667 42.059 -0.005 0.000 1.197 311 L HN -0.063 nan 8.230 nan 0.000 0.431 312 P HA 0.196 nan 4.420 nan 0.000 0.272 312 P C -2.769 174.314 177.300 -0.361 0.000 1.240 312 P CA -1.305 61.268 63.100 -0.879 0.000 0.791 312 P CB -0.487 30.908 31.700 -0.509 0.000 0.978 313 P HA -0.060 nan 4.420 nan 0.000 0.267 313 P C 0.947 178.223 177.300 -0.040 0.000 1.200 313 P CA 0.166 63.202 63.100 -0.107 0.000 0.772 313 P CB 0.153 31.696 31.700 -0.263 0.000 0.855 314 W N 2.252 123.540 121.300 -0.020 0.000 2.942 314 W HA 0.121 4.776 4.660 -0.008 0.000 0.263 314 W C -0.324 176.194 176.519 -0.003 0.000 1.296 314 W CA 0.145 57.472 57.345 -0.030 0.000 1.504 314 W CB -0.778 28.664 29.460 -0.030 0.000 1.096 314 W HN 0.362 nan 8.180 nan 0.000 0.639 315 S N 0.493 115.774 115.700 -0.698 0.000 2.697 315 S HA 0.427 4.893 4.470 -0.008 0.000 0.289 315 S C 0.220 174.562 174.600 -0.429 0.000 1.149 315 S CA -0.862 56.924 58.200 -0.690 0.000 0.850 315 S CB 2.337 64.698 63.200 -1.399 0.000 1.151 315 S HN 0.041 nan 8.310 nan 0.000 0.491 316 K N 0.051 120.273 120.400 -0.295 0.000 2.387 316 K HA 0.277 4.592 4.320 -0.008 0.000 0.198 316 K C -0.141 176.353 176.600 -0.176 0.000 1.022 316 K CA 0.078 56.242 56.287 -0.204 0.000 1.128 316 K CB -0.181 32.244 32.500 -0.125 0.000 0.853 316 K HN 0.536 nan 8.250 nan 0.000 0.523 317 M N 2.235 121.708 119.600 -0.213 0.000 2.251 317 M HA 0.018 4.493 4.480 -0.008 0.000 0.346 317 M C 1.283 177.580 176.300 -0.005 0.000 1.499 317 M CA 0.245 55.476 55.300 -0.114 0.000 1.128 317 M CB 0.611 33.132 32.600 -0.131 0.000 1.809 317 M HN 0.053 nan 8.290 nan 0.000 0.464 318 K N 2.266 122.672 120.400 0.010 0.000 2.211 318 K HA -0.143 4.172 4.320 -0.008 0.000 0.204 318 K C 0.517 177.230 176.600 0.187 0.000 1.047 318 K CA 1.600 57.928 56.287 0.068 0.000 0.935 318 K CB 0.026 32.535 32.500 0.014 0.000 0.728 318 K HN 0.567 nan 8.250 nan 0.000 0.452 319 N N 0.401 119.151 118.700 0.084 0.000 2.214 319 N HA 0.016 4.752 4.740 -0.008 0.000 0.214 319 N C -0.891 174.582 175.510 -0.062 0.000 1.132 319 N CA 0.232 53.290 53.050 0.012 0.000 0.856 319 N CB 0.963 39.456 38.487 0.009 0.000 1.020 319 N HN 0.266 nan 8.380 nan 0.000 0.509 320 D N 0.057 120.405 120.400 -0.087 0.000 3.118 320 D HA 0.034 4.669 4.640 -0.008 0.000 0.259 320 D C -0.093 176.078 176.300 -0.215 0.000 1.292 320 D CA -0.231 53.720 54.000 -0.081 0.000 0.784 320 D CB -0.331 40.490 40.800 0.035 0.000 1.413 320 D HN 0.334 nan 8.370 nan 0.000 0.583 321 H N 0.598 119.553 119.070 -0.192 0.000 3.182 321 H HA 0.344 4.895 4.556 -0.008 0.000 0.254 321 H C -0.614 174.622 175.328 -0.152 0.000 1.197 321 H CA -0.436 55.267 56.048 -0.575 0.000 1.061 321 H CB 0.440 29.932 29.762 -0.451 0.000 1.722 321 H HN 0.150 nan 8.280 nan 0.000 0.662 322 I N 1.995 122.623 120.570 0.098 0.000 2.722 322 I HA 0.290 4.456 4.170 -0.008 0.000 0.295 322 I C -1.136 175.171 176.117 0.316 0.000 1.161 322 I CA -0.697 60.782 61.300 0.299 0.000 1.032 322 I CB 2.730 40.803 38.000 0.122 0.000 1.244 322 I HN 0.034 nan 8.210 nan 0.000 0.421 323 E N 7.828 128.180 120.200 0.254 0.000 2.354 323 E HA 0.343 4.689 4.350 -0.008 0.000 0.269 323 E C -2.318 174.392 176.600 0.182 0.000 1.036 323 E CA -1.211 55.278 56.400 0.148 0.000 0.876 323 E CB 0.071 29.768 29.700 -0.004 0.000 1.009 323 E HN 0.373 nan 8.360 nan 0.000 0.416 324 P HA 0.218 nan 4.420 nan 0.000 0.277 324 P C -0.479 177.001 177.300 0.299 0.000 1.271 324 P CA -0.239 63.024 63.100 0.272 0.000 0.795 324 P CB 1.069 32.983 31.700 0.356 0.000 1.101 325 I N -0.806 119.887 120.570 0.205 0.000 2.846 325 I HA 0.253 4.418 4.170 -0.008 0.000 0.307 325 I C 0.617 176.612 176.117 -0.204 0.000 1.053 325 I CA -1.183 60.185 61.300 0.114 0.000 1.050 325 I CB 2.186 40.264 38.000 0.129 0.000 1.239 325 I HN 0.378 nan 8.210 nan 0.000 0.439 326 E N 4.762 124.744 120.200 -0.363 0.000 2.257 326 E HA -0.014 4.332 4.350 -0.008 0.000 0.278 326 E C -1.412 174.964 176.600 -0.374 0.000 1.049 326 E CA -0.293 55.623 56.400 -0.807 0.000 0.876 326 E CB 0.754 30.166 29.700 -0.480 0.000 1.035 326 E HN 0.402 nan 8.360 nan 0.000 0.419 327 W N 6.366 127.358 121.300 -0.514 0.000 2.322 327 W HA 0.161 4.816 4.660 -0.008 0.000 0.321 327 W C -0.751 175.577 176.519 -0.319 0.000 0.991 327 W CA -0.980 56.196 57.345 -0.281 0.000 1.448 327 W CB 0.750 30.152 29.460 -0.097 0.000 1.239 327 W HN 0.622 nan 8.180 nan 0.000 0.399 328 D N 2.974 123.101 120.400 -0.454 0.000 2.472 328 D HA 0.004 4.639 4.640 -0.008 0.000 0.248 328 D C 0.860 176.958 176.300 -0.336 0.000 1.174 328 D CA 0.490 54.270 54.000 -0.366 0.000 0.883 328 D CB 1.279 41.858 40.800 -0.368 0.000 1.149 328 D HN 0.192 nan 8.370 nan 0.000 0.488 329 V N 1.273 120.936 119.914 -0.418 0.000 3.427 329 V HA 0.281 4.396 4.120 -0.008 0.000 0.305 329 V C 0.519 176.414 176.094 -0.332 0.000 1.412 329 V CA -0.535 61.543 62.300 -0.370 0.000 1.086 329 V CB -0.400 31.050 31.823 -0.622 0.000 0.964 329 V HN 0.383 nan 8.190 nan 0.000 0.439 330 M N 1.570 120.952 119.600 -0.363 0.000 2.228 330 M HA 0.325 4.800 4.480 -0.008 0.000 0.326 330 M C 0.532 176.728 176.300 -0.173 0.000 1.122 330 M CA -0.379 54.694 55.300 -0.378 0.000 1.161 330 M CB 0.232 32.347 32.600 -0.809 0.000 1.437 330 M HN 0.558 nan 8.290 nan 0.000 0.465 331 E N 2.487 122.682 120.200 -0.008 0.000 2.606 331 E HA -0.081 4.264 4.350 -0.008 0.000 0.248 331 E C -1.024 175.600 176.600 0.040 0.000 1.005 331 E CA 0.368 56.809 56.400 0.070 0.000 0.946 331 E CB 0.126 29.937 29.700 0.184 0.000 0.928 331 E HN 0.550 nan 8.360 nan 0.000 0.494 332 N N 5.767 124.381 118.700 -0.142 0.000 2.697 332 N HA 0.155 4.890 4.740 -0.008 0.000 0.271 332 N C -2.414 172.808 175.510 -0.480 0.000 1.149 332 N CA -1.597 51.290 53.050 -0.271 0.000 0.939 332 N CB 1.738 40.116 38.487 -0.183 0.000 1.534 332 N HN 0.209 nan 8.380 nan 0.000 0.556 333 P HA 0.030 nan 4.420 nan 0.000 0.230 333 P C 0.677 177.537 177.300 -0.734 0.000 1.158 333 P CA 0.682 63.248 63.100 -0.889 0.000 0.769 333 P CB -0.037 30.825 31.700 -1.396 0.000 0.807 334 F N -0.354 119.370 119.950 -0.377 0.000 2.811 334 F HA 0.064 4.587 4.527 -0.008 0.000 0.301 334 F C 2.468 178.126 175.800 -0.238 0.000 1.151 334 F CA 0.627 58.456 58.000 -0.285 0.000 1.412 334 F CB -1.678 37.166 39.000 -0.260 0.000 1.113 334 F HN -0.069 nan 8.300 nan 0.000 0.579 335 T N -0.653 113.822 114.554 -0.133 0.000 2.929 335 T HA -0.144 4.202 4.350 -0.008 0.000 0.271 335 T C 1.284 175.940 174.700 -0.073 0.000 1.085 335 T CA 1.574 63.589 62.100 -0.142 0.000 1.125 335 T CB -0.317 68.465 68.868 -0.143 0.000 0.874 335 T HN 0.167 nan 8.240 nan 0.000 0.494 336 D N 0.505 120.861 120.400 -0.074 0.000 2.342 336 D HA 0.188 4.823 4.640 -0.008 0.000 0.221 336 D C 1.826 178.095 176.300 -0.052 0.000 1.101 336 D CA -0.053 53.919 54.000 -0.047 0.000 0.837 336 D CB 0.147 40.919 40.800 -0.046 0.000 0.938 336 D HN 0.411 nan 8.370 nan 0.000 0.508 337 L N 0.474 121.666 121.223 -0.052 0.000 2.079 337 L HA -0.109 4.227 4.340 -0.008 0.000 0.210 337 L C 1.131 177.928 176.870 -0.121 0.000 1.081 337 L CA 0.952 55.744 54.840 -0.080 0.000 0.752 337 L CB -0.195 41.819 42.059 -0.074 0.000 0.896 337 L HN -0.015 nan 8.230 nan 0.000 0.433 338 V N -4.510 115.345 119.914 -0.097 0.000 2.630 338 V HA 0.376 4.491 4.120 -0.008 0.000 0.305 338 V C 0.194 176.262 176.094 -0.043 0.000 1.046 338 V CA -0.764 61.482 62.300 -0.089 0.000 0.934 338 V CB 1.669 33.436 31.823 -0.094 0.000 1.003 338 V HN 0.011 nan 8.190 nan 0.000 0.451 339 S N 5.052 120.729 115.700 -0.039 0.000 3.940 339 S HA 0.584 5.050 4.470 -0.008 0.000 0.210 339 S C -0.485 174.119 174.600 0.006 0.000 1.419 339 S CA -0.173 58.017 58.200 -0.016 0.000 0.912 339 S CB -0.630 62.553 63.200 -0.028 0.000 1.489 339 S HN 0.750 nan 8.310 nan 0.000 0.469 340 L N 2.898 124.151 121.223 0.051 0.000 2.476 340 L HA 0.555 4.890 4.340 -0.008 0.000 0.269 340 L C -1.366 175.591 176.870 0.145 0.000 0.965 340 L CA -0.037 54.847 54.840 0.075 0.000 0.845 340 L CB 1.628 43.732 42.059 0.075 0.000 1.259 340 L HN 0.238 nan 8.230 nan 0.000 0.403 341 Q N 4.569 124.360 119.800 -0.015 0.000 2.416 341 Q HA 0.594 4.929 4.340 -0.008 0.000 0.281 341 Q C -2.600 173.163 176.000 -0.396 0.000 1.067 341 Q CA -1.825 53.888 55.803 -0.150 0.000 0.809 341 Q CB 2.007 30.727 28.738 -0.029 0.000 1.418 341 Q HN 0.413 nan 8.270 nan 0.000 0.411 342 P HA 0.092 nan 4.420 nan 0.000 0.269 342 P C -0.686 176.354 177.300 -0.433 0.000 1.215 342 P CA 0.042 62.742 63.100 -0.666 0.000 0.780 342 P CB 0.620 31.746 31.700 -0.957 0.000 0.898 343 S N 1.621 117.132 115.700 -0.315 0.000 2.596 343 S HA 0.313 4.778 4.470 -0.008 0.000 0.318 343 S C -0.461 173.980 174.600 -0.266 0.000 1.097 343 S CA -0.641 57.415 58.200 -0.239 0.000 1.080 343 S CB -0.239 62.900 63.200 -0.101 0.000 0.991 343 S HN 0.377 nan 8.310 nan 0.000 0.471 344 K N 3.274 123.477 120.400 -0.328 0.000 3.148 344 K HA -0.196 4.119 4.320 -0.008 0.000 0.267 344 K C 0.798 177.175 176.600 -0.373 0.000 0.996 344 K CA 0.813 56.916 56.287 -0.306 0.000 0.737 344 K CB -1.770 30.636 32.500 -0.157 0.000 1.308 344 K HN 1.336 nan 8.250 nan 0.000 0.470 345 G N -0.796 107.599 108.800 -0.675 0.000 2.153 345 G HA2 -0.314 3.642 3.960 -0.008 0.000 0.252 345 G HA3 -0.314 3.642 3.960 -0.008 0.000 0.252 345 G C -0.067 174.632 174.900 -0.335 0.000 0.994 345 G CA 0.611 45.356 45.100 -0.591 0.000 0.698 345 G HN 0.220 nan 8.290 nan 0.000 0.521 346 M N 0.152 119.544 119.600 -0.347 0.000 2.393 346 M HA 0.521 4.996 4.480 -0.008 0.000 0.316 346 M C -0.071 176.010 176.300 -0.366 0.000 1.087 346 M CA -0.914 54.199 55.300 -0.312 0.000 0.937 346 M CB 2.011 34.427 32.600 -0.307 0.000 1.668 346 M HN -0.075 nan 8.290 nan 0.000 0.438 347 V N 3.705 123.414 119.914 -0.342 0.000 2.370 347 V HA 0.278 4.394 4.120 -0.008 0.000 0.279 347 V C 0.156 176.083 176.094 -0.279 0.000 1.029 347 V CA -0.725 61.407 62.300 -0.280 0.000 0.870 347 V CB 0.750 32.435 31.823 -0.230 0.000 0.984 347 V HN 0.640 nan 8.190 nan 0.000 0.451 348 H N 4.896 123.914 119.070 -0.087 0.000 2.800 348 H HA 0.246 4.797 4.556 -0.008 0.000 0.291 348 H C -0.191 175.137 175.328 -0.002 0.000 1.076 348 H CA -0.729 55.298 56.048 -0.034 0.000 1.452 348 H CB 1.231 30.969 29.762 -0.040 0.000 1.461 348 H HN 0.328 nan 8.280 nan 0.000 0.488 349 I N 6.420 127.060 120.570 0.117 0.000 2.598 349 I HA 0.020 4.185 4.170 -0.008 0.000 0.284 349 I C -1.687 174.537 176.117 0.177 0.000 1.140 349 I CA -2.888 58.507 61.300 0.158 0.000 1.420 349 I CB -0.097 38.029 38.000 0.210 0.000 1.387 349 I HN 0.371 nan 8.210 nan 0.000 0.553 350 P HA 0.147 nan 4.420 nan 0.000 0.269 350 P C -0.029 177.349 177.300 0.130 0.000 1.209 350 P CA -0.092 63.096 63.100 0.148 0.000 0.776 350 P CB 0.536 32.324 31.700 0.147 0.000 0.876 351 K N 0.842 121.267 120.400 0.042 0.000 2.402 351 K HA 0.218 4.533 4.320 -0.008 0.000 0.204 351 K C 1.141 177.706 176.600 -0.058 0.000 1.056 351 K CA -0.232 56.043 56.287 -0.021 0.000 1.069 351 K CB 0.727 33.222 32.500 -0.008 0.000 0.888 351 K HN 0.549 nan 8.250 nan 0.000 0.546 352 G N 1.521 110.298 108.800 -0.039 0.000 2.651 352 G HA2 0.089 4.044 3.960 -0.008 0.000 0.260 352 G HA3 0.089 4.044 3.960 -0.008 0.000 0.260 352 G C -0.388 174.463 174.900 -0.082 0.000 1.216 352 G CA -0.410 44.661 45.100 -0.048 0.000 0.913 352 G HN -0.008 nan 8.290 nan 0.000 0.535 353 K N -0.104 120.255 120.400 -0.067 0.000 2.440 353 K HA 0.423 4.738 4.320 -0.008 0.000 0.270 353 K C 1.304 177.858 176.600 -0.077 0.000 0.980 353 K CA 1.589 57.829 56.287 -0.078 0.000 0.953 353 K CB 0.357 32.829 32.500 -0.047 0.000 0.925 353 K HN 1.146 nan 8.250 nan 0.000 0.497 354 G N 2.162 110.902 108.800 -0.100 0.000 2.561 354 G HA2 -0.346 3.609 3.960 -0.008 0.000 0.289 354 G HA3 -0.346 3.609 3.960 -0.008 0.000 0.289 354 G C 0.823 175.641 174.900 -0.137 0.000 1.169 354 G CA 0.372 45.426 45.100 -0.076 0.000 0.980 354 G HN 0.840 nan 8.290 nan 0.000 0.550 355 I N -0.343 120.212 120.570 -0.025 0.000 3.793 355 I HA 0.500 4.666 4.170 -0.008 0.000 0.315 355 I C 1.747 177.929 176.117 0.109 0.000 1.275 355 I CA 1.031 62.367 61.300 0.060 0.000 1.214 355 I CB -0.249 37.816 38.000 0.109 0.000 1.018 355 I HN 2.217 nan 8.210 nan 0.000 0.439 356 G N 1.447 110.259 108.800 0.019 0.000 2.179 356 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.257 356 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.257 356 G C 0.194 175.113 174.900 0.031 0.000 1.010 356 G CA 0.698 45.810 45.100 0.021 0.000 0.736 356 G HN 0.736 nan 8.290 nan 0.000 0.513 357 T N -1.631 112.933 114.554 0.016 0.000 2.700 357 T HA 0.545 4.890 4.350 -0.008 0.000 0.307 357 T C -1.669 173.004 174.700 -0.045 0.000 1.580 357 T CA -0.081 62.011 62.100 -0.014 0.000 0.992 357 T CB 1.595 70.452 68.868 -0.019 0.000 1.577 357 T HN 0.282 nan 8.240 nan 0.000 0.496 358 E N 1.174 121.325 120.200 -0.081 0.000 2.312 358 E HA 0.524 4.870 4.350 -0.008 0.000 0.267 358 E C -0.400 176.069 176.600 -0.219 0.000 0.894 358 E CA -0.979 55.338 56.400 -0.139 0.000 0.773 358 E CB 1.383 31.022 29.700 -0.103 0.000 1.241 358 E HN 0.442 nan 8.360 nan 0.000 0.432 359 I N 2.609 122.945 120.570 -0.389 0.000 2.618 359 I HA -0.047 4.119 4.170 -0.008 0.000 0.284 359 I C 0.398 176.309 176.117 -0.344 0.000 1.146 359 I CA 0.101 61.100 61.300 -0.501 0.000 1.425 359 I CB -0.181 37.182 38.000 -1.062 0.000 1.383 359 I HN 0.454 nan 8.210 nan 0.000 0.562 360 N N 7.393 125.944 118.700 -0.249 0.000 2.439 360 N HA 0.079 4.814 4.740 -0.008 0.000 0.243 360 N C 0.699 176.117 175.510 -0.154 0.000 1.088 360 N CA -0.297 52.659 53.050 -0.157 0.000 0.940 360 N CB 0.745 39.175 38.487 -0.096 0.000 1.180 360 N HN 0.363 nan 8.380 nan 0.000 0.505 361 M N 1.771 121.281 119.600 -0.150 0.000 2.374 361 M HA -0.043 4.432 4.480 -0.008 0.000 0.264 361 M C 1.319 177.588 176.300 -0.052 0.000 1.067 361 M CA 0.898 56.121 55.300 -0.128 0.000 1.103 361 M CB -0.469 32.074 32.600 -0.096 0.000 1.402 361 M HN 0.580 nan 8.290 nan 0.000 0.444 362 E N 0.547 120.728 120.200 -0.033 0.000 2.023 362 E HA -0.181 4.165 4.350 -0.008 0.000 0.196 362 E C 2.076 178.698 176.600 0.035 0.000 1.003 362 E CA 1.154 57.551 56.400 -0.005 0.000 0.809 362 E CB -0.107 29.588 29.700 -0.009 0.000 0.755 362 E HN 0.386 nan 8.360 nan 0.000 0.449 363 I N 1.246 121.858 120.570 0.070 0.000 2.145 363 I HA -0.270 3.895 4.170 -0.008 0.000 0.244 363 I C 2.609 178.886 176.117 0.267 0.000 1.075 363 I CA 1.227 62.652 61.300 0.209 0.000 1.332 363 I CB -1.185 36.894 38.000 0.133 0.000 1.033 363 I HN 0.006 nan 8.210 nan 0.000 0.410 364 V N 1.542 121.518 119.914 0.104 0.000 2.287 364 V HA -0.303 3.812 4.120 -0.008 0.000 0.248 364 V C 2.134 178.312 176.094 0.141 0.000 1.053 364 V CA 2.435 64.783 62.300 0.080 0.000 1.027 364 V CB -1.015 30.723 31.823 -0.142 0.000 0.646 364 V HN 0.486 nan 8.190 nan 0.000 0.447 365 N N -0.308 118.442 118.700 0.083 0.000 2.188 365 N HA -0.185 4.550 4.740 -0.008 0.000 0.184 365 N C 2.025 177.567 175.510 0.053 0.000 1.018 365 N CA 1.055 54.152 53.050 0.079 0.000 0.858 365 N CB -0.230 38.283 38.487 0.043 0.000 0.989 365 N HN 0.372 nan 8.380 nan 0.000 0.426 366 R N 0.167 120.668 120.500 0.002 0.000 2.120 366 R HA -0.102 4.233 4.340 -0.008 0.000 0.234 366 R C 0.494 176.623 176.300 -0.284 0.000 1.123 366 R CA 1.353 57.328 56.100 -0.210 0.000 0.975 366 R CB 0.019 30.074 30.300 -0.409 0.000 0.866 366 R HN 0.347 nan 8.270 nan 0.000 0.446 367 Y N 0.212 120.622 120.300 0.184 0.000 2.636 367 Y HA 0.264 4.810 4.550 -0.008 0.000 0.260 367 Y C -0.143 175.948 175.900 0.318 0.000 1.177 367 Y CA -0.606 57.667 58.100 0.290 0.000 1.209 367 Y CB 0.311 39.021 38.460 0.418 0.000 1.166 367 Y HN -0.131 nan 8.280 nan 0.000 0.531 368 K N 1.195 121.787 120.400 0.320 0.000 2.548 368 K HA -0.196 4.120 4.320 -0.008 0.000 0.277 368 K C -0.323 176.470 176.600 0.321 0.000 1.001 368 K CA 0.049 56.499 56.287 0.272 0.000 1.102 368 K CB 0.285 32.885 32.500 0.165 0.000 0.848 368 K HN 0.362 nan 8.250 nan 0.000 0.487 369 W N 5.973 127.332 121.300 0.098 0.000 2.266 369 W HA 0.052 4.708 4.660 -0.008 0.000 0.317 369 W C 0.460 176.951 176.519 -0.047 0.000 1.310 369 W CA -0.621 56.750 57.345 0.042 0.000 1.207 369 W CB 0.478 29.941 29.460 0.004 0.000 1.199 369 W HN 0.720 nan 8.180 nan 0.000 0.544 370 D N 2.655 122.817 120.400 -0.397 0.000 2.363 370 D HA 0.071 4.706 4.640 -0.008 0.000 0.226 370 D C 1.707 177.480 176.300 -0.878 0.000 1.020 370 D CA 0.836 54.537 54.000 -0.498 0.000 0.892 370 D CB -0.270 40.344 40.800 -0.310 0.000 0.900 370 D HN 0.755 nan 8.370 nan 0.000 0.531 371 G N -0.722 106.924 108.800 -1.923 0.000 2.175 371 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.244 371 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.244 371 G C 0.379 174.567 174.900 -1.187 0.000 0.982 371 G CA 0.263 44.124 45.100 -2.064 0.000 0.641 371 G HN 0.488 nan 8.290 nan 0.000 0.527 372 S N 0.125 115.357 115.700 -0.780 0.000 2.617 372 S HA 0.751 5.217 4.470 -0.008 0.000 0.269 372 S C 0.450 175.090 174.600 0.065 0.000 1.292 372 S CA 0.160 58.203 58.200 -0.261 0.000 1.010 372 S CB 1.923 64.986 63.200 -0.228 0.000 0.944 372 S HN 1.625 nan 8.310 nan 0.000 0.536 373 A N 1.115 123.992 122.820 0.095 0.000 2.317 373 A HA 0.536 4.851 4.320 -0.008 0.000 0.327 373 A C -0.745 176.934 177.584 0.158 0.000 1.178 373 A CA -0.668 51.486 52.037 0.194 0.000 0.817 373 A CB 0.137 19.312 19.000 0.293 0.000 1.189 373 A HN 0.798 nan 8.150 nan 0.000 0.489 374 Y N 2.249 122.592 120.300 0.071 0.000 2.729 374 Y HA 0.259 4.804 4.550 -0.008 0.000 0.331 374 Y C 0.398 176.399 175.900 0.169 0.000 1.208 374 Y CA 1.484 59.633 58.100 0.083 0.000 1.521 374 Y CB 0.232 38.736 38.460 0.073 0.000 1.233 374 Y HN 0.743 nan 8.280 nan 0.000 0.539 375 E N 0.000 119.835 120.200 -0.609 0.000 2.725 375 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 375 E CA 0.000 55.946 56.400 -0.757 0.000 0.976 375 E CB 0.000 29.570 29.700 -0.216 0.000 0.812 375 E HN 0.000 nan 8.360 nan 0.000 0.440