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 1bxz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLSIG KVGWIEKEKP APGPFDAIVR PLAVAPCTSD IHTVFEGAIG DATA SEQUENCE ERHNMILGHE AVGEVVEVGS EVKDFKPGDR VVVPAITPDW RTSEVQRGYH DATA SEQUENCE QHSGGMLAGW KFSNVKDGVF GEFFHVNDAD MNLAHLPKEI PLEAAVMIPD DATA SEQUENCE MMTTGFHGAE LADIELGATV AVLGIGPVGL MAVAGAKLRG AGRIIAVGSR DATA SEQUENCE PVCVDAAKYY GATDIVNYKD GPIESQIMNL TEGKGVDAAI IAGGNADIMA DATA SEQUENCE TAVKIVKPGG TIANVNYFGE GEVLPVPRLE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RMERLIDLVF YKRVDPSKLV THVFRGFDNI EKAFMLMKDK PKDLIKPVVI DATA SEQUENCE LA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.104 0.000 1.140 1 M CA 0.000 55.373 55.300 0.122 0.000 0.988 1 M CB 0.000 32.706 32.600 0.177 0.000 1.302 2 K N 2.429 122.871 120.400 0.071 0.000 2.172 2 K HA 0.819 5.144 4.320 0.007 0.000 0.276 2 K C -0.600 176.137 176.600 0.228 0.000 1.013 2 K CA -0.091 56.264 56.287 0.114 0.000 0.913 2 K CB 1.577 34.059 32.500 -0.030 0.000 1.055 2 K HN 0.819 nan 8.250 nan 0.000 0.461 3 G N 3.307 112.321 108.800 0.356 0.000 2.761 3 G HA2 0.234 4.198 3.960 0.007 0.000 0.296 3 G HA3 0.234 4.198 3.960 0.007 0.000 0.296 3 G C -1.970 172.907 174.900 -0.039 0.000 1.416 3 G CA -0.788 44.450 45.100 0.230 0.000 1.105 3 G HN 0.520 nan 8.290 nan 0.000 0.565 4 F N 2.722 122.269 119.950 -0.672 0.000 2.471 4 F HA 0.636 5.167 4.527 0.007 0.000 0.365 4 F C 0.470 176.030 175.800 -0.400 0.000 1.095 4 F CA 0.309 57.734 58.000 -0.959 0.000 1.174 4 F CB 0.695 38.920 39.000 -1.291 0.000 1.105 4 F HN 0.724 nan 8.300 nan 0.000 0.535 5 A N 6.668 129.006 122.820 -0.803 0.000 2.524 5 A HA 0.636 4.960 4.320 0.007 0.000 0.286 5 A C -1.149 176.082 177.584 -0.589 0.000 1.203 5 A CA -1.057 50.662 52.037 -0.530 0.000 0.736 5 A CB 1.393 20.235 19.000 -0.265 0.000 1.322 5 A HN 0.775 nan 8.150 nan 0.000 0.424 6 M N 2.022 121.402 119.600 -0.368 0.000 2.077 6 M HA 0.327 4.812 4.480 0.007 0.000 0.348 6 M C -0.532 175.619 176.300 -0.249 0.000 1.252 6 M CA -0.307 54.808 55.300 -0.308 0.000 1.096 6 M CB -0.025 32.444 32.600 -0.219 0.000 1.568 6 M HN 0.694 nan 8.290 nan 0.000 0.456 7 L N 3.146 124.218 121.223 -0.251 0.000 2.072 7 L HA 0.021 4.365 4.340 0.007 0.000 0.205 7 L C 0.712 177.437 176.870 -0.241 0.000 1.079 7 L CA 0.574 55.301 54.840 -0.188 0.000 0.752 7 L CB -0.507 41.460 42.059 -0.154 0.000 0.906 7 L HN 0.898 nan 8.230 nan 0.000 0.436 8 S N -2.330 113.197 115.700 -0.288 0.000 2.645 8 S HA 0.319 4.794 4.470 0.007 0.000 0.268 8 S C -0.626 173.803 174.600 -0.285 0.000 1.110 8 S CA -1.041 56.931 58.200 -0.379 0.000 0.823 8 S CB 0.795 63.764 63.200 -0.386 0.000 1.091 8 S HN 0.012 nan 8.310 nan 0.000 0.466 9 I N 2.014 122.437 120.570 -0.246 0.000 2.906 9 I HA 0.268 4.442 4.170 0.007 0.000 0.302 9 I C 1.700 177.668 176.117 -0.248 0.000 1.220 9 I CA 1.782 62.962 61.300 -0.199 0.000 1.441 9 I CB -0.366 37.565 38.000 -0.116 0.000 1.336 9 I HN 1.376 nan 8.210 nan 0.000 0.565 10 G N 4.853 113.410 108.800 -0.405 0.000 2.184 10 G HA2 -0.289 3.675 3.960 0.007 0.000 0.264 10 G HA3 -0.289 3.675 3.960 0.007 0.000 0.264 10 G C 0.118 174.691 174.900 -0.546 0.000 0.975 10 G CA 0.102 44.872 45.100 -0.550 0.000 0.642 10 G HN 0.634 nan 8.290 nan 0.000 0.536 11 K N -0.209 119.938 120.400 -0.422 0.000 2.443 11 K HA 0.707 5.032 4.320 0.007 0.000 0.252 11 K C -0.179 176.266 176.600 -0.258 0.000 0.933 11 K CA -0.466 55.668 56.287 -0.256 0.000 0.792 11 K CB 3.285 35.690 32.500 -0.158 0.000 1.185 11 K HN 0.722 nan 8.250 nan 0.000 0.425 12 V N -1.955 117.857 119.914 -0.170 0.000 3.160 12 V HA 1.013 5.137 4.120 0.007 0.000 0.310 12 V C -0.355 175.576 176.094 -0.272 0.000 1.181 12 V CA -0.672 61.441 62.300 -0.311 0.000 1.047 12 V CB 1.833 33.471 31.823 -0.308 0.000 1.068 12 V HN 0.936 nan 8.190 nan 0.000 0.441 13 G N -0.789 107.660 108.800 -0.585 0.000 2.358 13 G HA2 0.380 4.344 3.960 0.007 0.000 0.301 13 G HA3 0.380 4.344 3.960 0.007 0.000 0.301 13 G C -1.761 172.959 174.900 -0.301 0.000 1.539 13 G CA -0.779 44.179 45.100 -0.235 0.000 0.893 13 G HN 1.052 nan 8.290 nan 0.000 0.636 14 W N 0.358 121.657 121.300 -0.002 0.000 2.170 14 W HA 0.557 5.222 4.660 0.008 0.000 0.342 14 W C 1.206 177.711 176.519 -0.022 0.000 1.294 14 W CA 0.599 57.966 57.345 0.037 0.000 1.246 14 W CB 0.439 29.969 29.460 0.117 0.000 1.156 14 W HN 0.608 nan 8.180 nan 0.000 0.572 15 I N -2.008 118.673 120.570 0.185 0.000 3.352 15 I HA 0.645 4.819 4.170 0.007 0.000 0.316 15 I C -1.150 175.042 176.117 0.125 0.000 1.214 15 I CA -1.518 59.845 61.300 0.105 0.000 0.934 15 I CB 2.482 40.493 38.000 0.018 0.000 1.310 15 I HN 0.284 nan 8.210 nan 0.000 0.475 16 E N 1.481 121.731 120.200 0.082 0.000 2.248 16 E HA 0.591 4.945 4.350 0.007 0.000 0.267 16 E C -1.472 175.163 176.600 0.059 0.000 0.877 16 E CA -0.914 55.533 56.400 0.078 0.000 0.759 16 E CB 2.686 32.423 29.700 0.062 0.000 1.182 16 E HN 0.418 nan 8.360 nan 0.000 0.418 17 K N 1.224 121.665 120.400 0.068 0.000 2.466 17 K HA 0.273 4.597 4.320 0.007 0.000 0.260 17 K C -1.001 175.636 176.600 0.062 0.000 1.011 17 K CA -0.897 55.425 56.287 0.058 0.000 0.871 17 K CB 2.445 34.983 32.500 0.063 0.000 1.404 17 K HN 0.427 nan 8.250 nan 0.000 0.450 18 E N 2.090 122.318 120.200 0.047 0.000 2.338 18 E HA 0.020 4.374 4.350 0.007 0.000 0.272 18 E C -0.741 175.888 176.600 0.049 0.000 1.029 18 E CA -0.303 56.119 56.400 0.038 0.000 0.872 18 E CB 0.916 30.628 29.700 0.021 0.000 1.015 18 E HN 0.299 nan 8.360 nan 0.000 0.417 19 K N 5.202 125.619 120.400 0.029 0.000 2.491 19 K HA 0.051 4.376 4.320 0.007 0.000 0.279 19 K C -2.250 174.357 176.600 0.010 0.000 1.026 19 K CA -1.023 55.266 56.287 0.003 0.000 1.070 19 K CB 0.288 32.699 32.500 -0.148 0.000 0.887 19 K HN 0.280 nan 8.250 nan 0.000 0.481 20 P HA 0.013 nan 4.420 nan 0.000 0.269 20 P C -1.515 175.839 177.300 0.090 0.000 1.209 20 P CA -0.162 63.009 63.100 0.118 0.000 0.776 20 P CB 1.142 32.983 31.700 0.236 0.000 0.876 21 A N 4.115 127.004 122.820 0.116 0.000 2.288 21 A HA 0.569 4.893 4.320 0.007 0.000 0.320 21 A C -2.254 175.426 177.584 0.160 0.000 1.217 21 A CA -1.634 50.453 52.037 0.084 0.000 0.840 21 A CB 0.124 19.154 19.000 0.049 0.000 1.179 21 A HN 0.409 nan 8.150 nan 0.000 0.504 22 P HA 0.239 nan 4.420 nan 0.000 0.271 22 P C 0.456 177.823 177.300 0.113 0.000 1.216 22 P CA 0.276 63.424 63.100 0.079 0.000 0.771 22 P CB 1.257 32.951 31.700 -0.010 0.000 0.864 23 G N 3.602 112.512 108.800 0.183 0.000 2.563 23 G HA2 0.241 4.205 3.960 0.007 0.000 0.283 23 G HA3 0.241 4.205 3.960 0.007 0.000 0.283 23 G C -1.275 173.684 174.900 0.099 0.000 1.309 23 G CA -1.135 44.058 45.100 0.156 0.000 1.022 23 G HN 0.317 nan 8.290 nan 0.000 0.501 24 P HA -0.092 nan 4.420 nan 0.000 0.218 24 P C 0.607 177.764 177.300 -0.237 0.000 1.148 24 P CA 1.388 64.395 63.100 -0.155 0.000 0.822 24 P CB 0.047 31.568 31.700 -0.298 0.000 0.784 25 F N -0.814 119.171 119.950 0.058 0.000 2.661 25 F HA 0.257 4.789 4.527 0.008 0.000 0.306 25 F C 1.000 176.835 175.800 0.058 0.000 1.094 25 F CA -0.485 57.552 58.000 0.063 0.000 1.254 25 F CB -0.097 38.946 39.000 0.072 0.000 1.040 25 F HN -0.202 nan 8.300 nan 0.000 0.562 26 D N 0.469 120.984 120.400 0.193 0.000 2.487 26 D HA 0.699 5.343 4.640 0.007 0.000 0.262 26 D C -0.257 176.023 176.300 -0.034 0.000 1.130 26 D CA -0.330 53.703 54.000 0.055 0.000 1.038 26 D CB 1.802 42.593 40.800 -0.015 0.000 1.142 26 D HN 0.026 nan 8.370 nan 0.000 0.575 27 A N 0.220 122.950 122.820 -0.151 0.000 2.515 27 A HA 0.554 4.878 4.320 0.007 0.000 0.298 27 A C -1.358 176.119 177.584 -0.180 0.000 1.059 27 A CA -0.647 51.322 52.037 -0.113 0.000 0.698 27 A CB 1.350 20.314 19.000 -0.061 0.000 1.289 27 A HN 0.353 nan 8.150 nan 0.000 0.404 28 I N 2.148 122.649 120.570 -0.116 0.000 2.354 28 I HA 0.474 4.648 4.170 0.007 0.000 0.292 28 I C -0.386 175.661 176.117 -0.117 0.000 0.989 28 I CA -0.526 60.713 61.300 -0.101 0.000 1.188 28 I CB 1.069 39.026 38.000 -0.071 0.000 1.342 28 I HN 0.320 nan 8.210 nan 0.000 0.457 29 V N 6.648 126.368 119.914 -0.323 0.000 2.628 29 V HA 0.516 4.640 4.120 0.007 0.000 0.306 29 V C 0.269 175.998 176.094 -0.608 0.000 1.045 29 V CA -0.950 61.065 62.300 -0.475 0.000 0.905 29 V CB 2.710 34.172 31.823 -0.603 0.000 0.997 29 V HN 0.624 nan 8.190 nan 0.000 0.436 30 R N 5.362 125.693 120.500 -0.283 0.000 2.295 30 R HA 0.406 4.750 4.340 0.007 0.000 0.324 30 R C -2.717 173.483 176.300 -0.166 0.000 0.968 30 R CA -2.127 53.803 56.100 -0.283 0.000 0.837 30 R CB 2.120 32.314 30.300 -0.177 0.000 1.133 30 R HN 0.452 nan 8.270 nan 0.000 0.450 31 P HA 0.026 nan 4.420 nan 0.000 0.268 31 P C 0.102 177.402 177.300 -0.000 0.000 1.204 31 P CA 0.081 63.251 63.100 0.118 0.000 0.768 31 P CB 0.976 32.794 31.700 0.196 0.000 0.842 32 L N 1.285 122.518 121.223 0.017 0.000 2.609 32 L HA 0.426 4.770 4.340 0.007 0.000 0.230 32 L C 0.999 177.848 176.870 -0.036 0.000 1.064 32 L CA 0.313 55.144 54.840 -0.015 0.000 0.873 32 L CB 0.273 42.339 42.059 0.012 0.000 1.139 32 L HN 0.432 nan 8.230 nan 0.000 0.490 33 A N 0.391 123.200 122.820 -0.018 0.000 2.577 33 A HA 0.638 4.962 4.320 0.007 0.000 0.297 33 A C -1.029 176.551 177.584 -0.008 0.000 1.060 33 A CA -0.399 51.618 52.037 -0.033 0.000 0.697 33 A CB 1.623 20.612 19.000 -0.019 0.000 1.281 33 A HN -0.084 nan 8.150 nan 0.000 0.402 34 V N -2.315 117.590 119.914 -0.014 0.000 3.202 34 V HA 1.067 5.191 4.120 0.007 0.000 0.306 34 V C -0.274 175.855 176.094 0.059 0.000 1.283 34 V CA -0.441 61.892 62.300 0.055 0.000 1.065 34 V CB 1.201 33.132 31.823 0.180 0.000 1.079 34 V HN 2.688 nan 8.190 nan 0.000 0.448 35 A N 0.995 123.901 122.820 0.143 0.000 2.574 35 A HA 0.992 5.317 4.320 0.007 0.000 0.297 35 A C -3.351 174.366 177.584 0.221 0.000 1.062 35 A CA -1.537 50.565 52.037 0.107 0.000 0.686 35 A CB 1.857 20.864 19.000 0.012 0.000 1.285 35 A HN 0.740 nan 8.150 nan 0.000 0.403 36 P HA 0.493 nan 4.420 nan 0.000 0.277 36 P C -0.679 176.659 177.300 0.063 0.000 1.240 36 P CA -0.378 62.904 63.100 0.303 0.000 0.798 36 P CB 0.901 32.771 31.700 0.284 0.000 0.979 37 C N 1.330 120.639 119.300 0.015 0.000 2.507 37 C HA 0.304 4.768 4.460 0.007 0.000 0.319 37 C C 2.060 177.036 174.990 -0.024 0.000 1.208 37 C CA -0.032 58.948 59.018 -0.062 0.000 1.619 37 C CB 0.501 28.137 27.740 -0.172 0.000 2.230 37 C HN 0.673 nan 8.230 nan 0.000 0.492 38 T N 2.005 116.503 114.554 -0.093 0.000 2.849 38 T HA -0.173 4.181 4.350 0.007 0.000 0.270 38 T C 1.896 176.385 174.700 -0.352 0.000 1.066 38 T CA 2.183 64.161 62.100 -0.203 0.000 1.130 38 T CB -0.163 68.575 68.868 -0.217 0.000 0.864 38 T HN 0.961 nan 8.240 nan 0.000 0.481 39 S N 1.997 117.578 115.700 -0.197 0.000 2.368 39 S HA -0.180 4.295 4.470 0.007 0.000 0.225 39 S C 1.708 176.396 174.600 0.147 0.000 1.030 39 S CA 1.140 59.296 58.200 -0.074 0.000 0.999 39 S CB -0.478 62.697 63.200 -0.042 0.000 0.844 39 S HN 0.418 nan 8.310 nan 0.000 0.459 40 D N 1.783 122.309 120.400 0.209 0.000 2.149 40 D HA -0.071 4.573 4.640 0.007 0.000 0.198 40 D C 2.051 178.634 176.300 0.472 0.000 0.990 40 D CA 1.168 55.371 54.000 0.338 0.000 0.839 40 D CB -0.244 40.781 40.800 0.376 0.000 0.948 40 D HN 0.343 nan 8.370 nan 0.000 0.460 41 I N 1.232 122.032 120.570 0.384 0.000 2.127 41 I HA -0.264 3.910 4.170 0.007 0.000 0.241 41 I C 2.313 178.724 176.117 0.490 0.000 1.075 41 I CA 1.506 63.026 61.300 0.367 0.000 1.334 41 I CB -1.500 36.525 38.000 0.041 0.000 1.040 41 I HN 0.209 nan 8.210 nan 0.000 0.405 42 H N 0.099 119.338 119.070 0.281 0.000 2.290 42 H HA -0.141 4.419 4.556 0.007 0.000 0.298 42 H C 2.225 177.716 175.328 0.271 0.000 1.087 42 H CA 1.644 57.848 56.048 0.261 0.000 1.291 42 H CB -0.228 29.695 29.762 0.269 0.000 1.369 42 H HN 0.277 nan 8.280 nan 0.000 0.492 43 T N 0.349 115.156 114.554 0.421 0.000 2.778 43 T HA -0.136 4.218 4.350 0.007 0.000 0.269 43 T C 2.124 176.945 174.700 0.202 0.000 1.050 43 T CA 1.251 63.528 62.100 0.295 0.000 1.137 43 T CB -0.211 68.817 68.868 0.267 0.000 0.860 43 T HN 0.102 nan 8.240 nan 0.000 0.468 44 V N -0.465 119.608 119.914 0.266 0.000 2.490 44 V HA 0.151 4.276 4.120 0.007 0.000 0.238 44 V C 1.440 177.515 176.094 -0.032 0.000 1.056 44 V CA 0.967 63.326 62.300 0.099 0.000 1.075 44 V CB -0.369 31.574 31.823 0.200 0.000 0.746 44 V HN 0.356 nan 8.190 nan 0.000 0.479 45 F N 0.525 120.578 119.950 0.173 0.000 2.692 45 F HA 0.304 4.835 4.527 0.007 0.000 0.303 45 F C 1.261 177.118 175.800 0.095 0.000 1.114 45 F CA 0.256 58.329 58.000 0.121 0.000 1.361 45 F CB -0.117 38.953 39.000 0.117 0.000 1.063 45 F HN 0.235 nan 8.300 nan 0.000 0.550 46 E N -1.229 119.108 120.200 0.229 0.000 2.835 46 E HA 0.146 4.500 4.350 0.007 0.000 0.183 46 E C 1.208 177.874 176.600 0.110 0.000 0.934 46 E CA -0.001 56.484 56.400 0.141 0.000 1.324 46 E CB 0.612 30.378 29.700 0.110 0.000 1.038 46 E HN 0.170 nan 8.360 nan 0.000 0.481 47 G N 1.918 110.780 108.800 0.103 0.000 2.467 47 G HA2 -0.375 3.589 3.960 0.007 0.000 0.302 47 G HA3 -0.375 3.589 3.960 0.007 0.000 0.302 47 G C 1.088 176.056 174.900 0.113 0.000 0.930 47 G CA 0.629 45.778 45.100 0.082 0.000 1.008 47 G HN 0.439 nan 8.290 nan 0.000 0.512 48 A N -0.379 122.548 122.820 0.179 0.000 2.131 48 A HA 0.122 4.446 4.320 0.007 0.000 0.220 48 A C 2.044 179.774 177.584 0.243 0.000 1.158 48 A CA 1.589 53.752 52.037 0.210 0.000 0.665 48 A CB -0.252 18.962 19.000 0.356 0.000 0.795 48 A HN 1.579 nan 8.150 nan 0.000 0.460 49 I N -5.894 114.802 120.570 0.210 0.000 3.817 49 I HA 0.580 4.755 4.170 0.007 0.000 0.325 49 I C 0.519 176.687 176.117 0.084 0.000 1.550 49 I CA -0.043 61.360 61.300 0.172 0.000 1.100 49 I CB -0.035 38.074 38.000 0.181 0.000 1.216 49 I HN 0.368 nan 8.210 nan 0.000 0.481 50 G N 2.099 110.940 108.800 0.068 0.000 2.661 50 G HA2 -0.180 3.785 3.960 0.007 0.000 0.685 50 G HA3 -0.180 3.785 3.960 0.007 0.000 0.685 50 G C -0.792 174.116 174.900 0.014 0.000 1.298 50 G CA -0.455 44.666 45.100 0.035 0.000 0.855 50 G HN 0.569 nan 8.290 nan 0.000 0.560 51 E N 0.137 120.341 120.200 0.007 0.000 2.383 51 E HA 0.637 4.992 4.350 0.007 0.000 0.264 51 E C 0.415 177.007 176.600 -0.015 0.000 1.050 51 E CA -0.006 56.381 56.400 -0.021 0.000 0.896 51 E CB 0.465 30.176 29.700 0.019 0.000 0.982 51 E HN 0.565 nan 8.360 nan 0.000 0.424 52 R N 2.700 123.140 120.500 -0.101 0.000 2.626 52 R HA 0.348 4.692 4.340 0.007 0.000 0.274 52 R C -1.306 174.881 176.300 -0.190 0.000 1.031 52 R CA -0.857 55.212 56.100 -0.051 0.000 0.898 52 R CB 1.236 31.494 30.300 -0.069 0.000 1.222 52 R HN 0.647 nan 8.270 nan 0.000 0.455 53 H N 1.070 120.101 119.070 -0.064 0.000 2.589 53 H HA 0.322 4.883 4.556 0.007 0.000 0.335 53 H C -0.411 174.874 175.328 -0.071 0.000 1.019 53 H CA -0.616 55.392 56.048 -0.066 0.000 1.213 53 H CB 1.019 30.751 29.762 -0.051 0.000 1.472 53 H HN 0.499 nan 8.280 nan 0.000 0.508 54 N N 1.375 120.068 118.700 -0.013 0.000 2.714 54 N HA -0.216 4.528 4.740 0.007 0.000 0.253 54 N C -0.843 174.638 175.510 -0.049 0.000 1.024 54 N CA 0.522 53.548 53.050 -0.040 0.000 0.726 54 N CB -0.567 37.920 38.487 -0.001 0.000 0.908 54 N HN 0.653 nan 8.380 nan 0.000 0.542 55 M N 1.073 120.623 119.600 -0.084 0.000 2.066 55 M HA 0.339 4.823 4.480 0.007 0.000 0.340 55 M C -0.332 175.903 176.300 -0.109 0.000 1.053 55 M CA -0.686 54.566 55.300 -0.081 0.000 0.983 55 M CB 0.526 33.072 32.600 -0.089 0.000 1.520 55 M HN 0.096 nan 8.290 nan 0.000 0.428 56 I N 5.836 126.362 120.570 -0.072 0.000 2.741 56 I HA -0.069 4.106 4.170 0.007 0.000 0.288 56 I C 0.132 176.183 176.117 -0.111 0.000 1.192 56 I CA 0.202 61.460 61.300 -0.070 0.000 1.426 56 I CB 0.162 38.170 38.000 0.014 0.000 1.367 56 I HN 0.710 nan 8.210 nan 0.000 0.563 57 L N 5.380 126.522 121.223 -0.134 0.000 2.488 57 L HA 0.668 5.013 4.340 0.007 0.000 0.249 57 L C 0.748 177.194 176.870 -0.708 0.000 1.151 57 L CA -0.392 54.298 54.840 -0.250 0.000 0.806 57 L CB 0.588 42.542 42.059 -0.175 0.000 1.261 57 L HN 0.856 nan 8.230 nan 0.000 0.484 58 G N -0.170 108.056 108.800 -0.957 0.000 2.721 58 G HA2 -0.131 3.833 3.960 0.007 0.000 0.686 58 G HA3 -0.131 3.833 3.960 0.007 0.000 0.686 58 G C -0.563 173.907 174.900 -0.717 0.000 1.236 58 G CA 0.113 44.298 45.100 -1.525 0.000 0.786 58 G HN 1.193 nan 8.290 nan 0.000 0.616 59 H N -2.014 116.777 119.070 -0.465 0.000 3.726 59 H HA 0.429 4.989 4.556 0.008 0.000 0.262 59 H C 0.194 175.414 175.328 -0.181 0.000 1.181 59 H CA 0.352 56.267 56.048 -0.222 0.000 1.143 59 H CB 0.151 30.029 29.762 0.194 0.000 1.627 59 H HN 0.571 nan 8.280 nan 0.000 0.750 60 E N 1.469 121.524 120.200 -0.241 0.000 2.121 60 E HA 0.699 5.053 4.350 0.007 0.000 0.255 60 E C -0.976 175.555 176.600 -0.114 0.000 0.906 60 E CA -0.646 55.695 56.400 -0.098 0.000 0.745 60 E CB 1.640 31.276 29.700 -0.107 0.000 1.155 60 E HN 0.489 nan 8.360 nan 0.000 0.424 61 A N 2.133 124.882 122.820 -0.118 0.000 2.539 61 A HA 0.696 5.020 4.320 0.007 0.000 0.296 61 A C -1.062 176.535 177.584 0.022 0.000 1.073 61 A CA -0.630 51.364 52.037 -0.073 0.000 0.700 61 A CB 1.748 20.627 19.000 -0.201 0.000 1.296 61 A HN 0.304 nan 8.150 nan 0.000 0.405 62 V N 0.994 120.946 119.914 0.064 0.000 2.487 62 V HA 0.809 4.933 4.120 0.007 0.000 0.298 62 V C 0.625 176.790 176.094 0.118 0.000 1.028 62 V CA 0.504 62.853 62.300 0.082 0.000 0.860 62 V CB 1.486 33.338 31.823 0.049 0.000 0.991 62 V HN 1.499 nan 8.190 nan 0.000 0.427 63 G N 3.298 112.179 108.800 0.135 0.000 2.870 63 G HA2 0.675 4.640 3.960 0.007 0.000 0.299 63 G HA3 0.675 4.640 3.960 0.007 0.000 0.299 63 G C -1.519 173.413 174.900 0.053 0.000 1.324 63 G CA -0.436 44.726 45.100 0.104 0.000 0.808 63 G HN 0.623 nan 8.290 nan 0.000 0.535 64 E N -0.167 120.041 120.200 0.013 0.000 2.191 64 E HA 0.494 4.848 4.350 0.007 0.000 0.263 64 E C -0.789 175.816 176.600 0.007 0.000 0.881 64 E CA -0.641 55.775 56.400 0.027 0.000 0.757 64 E CB 2.061 31.782 29.700 0.035 0.000 1.147 64 E HN 0.226 nan 8.360 nan 0.000 0.414 65 V N 5.584 125.517 119.914 0.032 0.000 2.493 65 V HA -0.032 4.092 4.120 0.007 0.000 0.292 65 V C 1.272 177.397 176.094 0.051 0.000 1.016 65 V CA 0.495 62.811 62.300 0.027 0.000 1.097 65 V CB 0.702 32.574 31.823 0.080 0.000 0.947 65 V HN 0.724 nan 8.190 nan 0.000 0.479 66 V N 1.420 121.363 119.914 0.049 0.000 3.523 66 V HA 0.447 4.571 4.120 0.007 0.000 0.255 66 V C 0.483 176.595 176.094 0.030 0.000 1.226 66 V CA 0.605 62.952 62.300 0.079 0.000 1.092 66 V CB 0.187 32.124 31.823 0.190 0.000 0.817 66 V HN 0.870 nan 8.190 nan 0.000 0.458 67 E N 0.466 120.670 120.200 0.006 0.000 2.388 67 E HA 0.502 4.856 4.350 0.007 0.000 0.289 67 E C -1.489 175.107 176.600 -0.007 0.000 0.944 67 E CA -0.390 56.004 56.400 -0.010 0.000 0.792 67 E CB 2.699 32.371 29.700 -0.047 0.000 1.239 67 E HN 0.371 nan 8.360 nan 0.000 0.412 68 V N 0.885 120.806 119.914 0.012 0.000 3.103 68 V HA 0.943 5.067 4.120 0.007 0.000 0.318 68 V C 0.545 176.644 176.094 0.008 0.000 1.114 68 V CA -0.001 62.313 62.300 0.024 0.000 1.020 68 V CB 1.431 33.295 31.823 0.069 0.000 1.085 68 V HN 0.670 nan 8.190 nan 0.000 0.446 69 G N 0.766 109.573 108.800 0.011 0.000 2.616 69 G HA2 0.379 4.343 3.960 0.007 0.000 0.268 69 G HA3 0.379 4.343 3.960 0.007 0.000 0.268 69 G C 0.986 175.860 174.900 -0.044 0.000 1.213 69 G CA 0.125 45.216 45.100 -0.015 0.000 0.926 69 G HN 1.598 nan 8.290 nan 0.000 0.523 70 S N -1.334 114.315 115.700 -0.085 0.000 2.453 70 S HA -0.039 4.435 4.470 0.007 0.000 0.231 70 S C 1.627 176.144 174.600 -0.138 0.000 1.005 70 S CA 1.335 59.478 58.200 -0.095 0.000 0.949 70 S CB 0.095 63.236 63.200 -0.098 0.000 0.774 70 S HN 0.496 nan 8.310 nan 0.000 0.510 71 E N 0.971 121.032 120.200 -0.233 0.000 2.415 71 E HA 0.266 4.620 4.350 0.007 0.000 0.197 71 E C -0.052 176.488 176.600 -0.100 0.000 1.007 71 E CA -0.199 56.022 56.400 -0.299 0.000 0.890 71 E CB 0.227 29.411 29.700 -0.859 0.000 0.891 71 E HN 0.367 nan 8.360 nan 0.000 0.496 72 V N 1.839 121.742 119.914 -0.019 0.000 2.673 72 V HA -0.045 4.079 4.120 0.007 0.000 0.303 72 V C 1.055 177.181 176.094 0.053 0.000 1.046 72 V CA 0.908 63.260 62.300 0.086 0.000 1.126 72 V CB 1.112 33.009 31.823 0.123 0.000 0.934 72 V HN 0.179 nan 8.190 nan 0.000 0.487 73 K N 1.382 121.815 120.400 0.055 0.000 2.511 73 K HA 0.179 4.504 4.320 0.007 0.000 0.209 73 K C 0.277 176.840 176.600 -0.061 0.000 1.301 73 K CA -0.113 56.174 56.287 0.000 0.000 0.967 73 K CB 0.602 33.101 32.500 -0.002 0.000 1.109 73 K HN 0.537 nan 8.250 nan 0.000 0.561 74 D N 0.041 120.361 120.400 -0.133 0.000 2.369 74 D HA 0.145 4.789 4.640 0.007 0.000 0.211 74 D C -0.681 175.143 176.300 -0.793 0.000 1.077 74 D CA 0.411 54.158 54.000 -0.421 0.000 0.842 74 D CB 0.349 40.825 40.800 -0.539 0.000 0.947 74 D HN -0.038 nan 8.370 nan 0.000 0.509 75 F N 0.813 120.817 119.950 0.090 0.000 2.569 75 F HA 0.331 4.862 4.527 0.007 0.000 0.312 75 F C 0.220 176.060 175.800 0.067 0.000 1.109 75 F CA -1.217 56.840 58.000 0.096 0.000 0.919 75 F CB 1.884 40.897 39.000 0.023 0.000 1.211 75 F HN -0.364 nan 8.300 nan 0.000 0.446 76 K N 1.394 121.935 120.400 0.236 0.000 2.444 76 K HA 0.779 5.103 4.320 0.007 0.000 0.252 76 K C -3.348 173.331 176.600 0.132 0.000 0.993 76 K CA -2.401 53.968 56.287 0.137 0.000 0.847 76 K CB 2.178 34.726 32.500 0.080 0.000 1.340 76 K HN 0.124 nan 8.250 nan 0.000 0.446 77 P HA 0.027 nan 4.420 nan 0.000 0.266 77 P C 0.445 177.792 177.300 0.079 0.000 1.195 77 P CA 1.292 64.437 63.100 0.075 0.000 0.768 77 P CB 0.718 32.449 31.700 0.052 0.000 0.838 78 G N 1.814 110.663 108.800 0.082 0.000 2.279 78 G HA2 -0.180 3.784 3.960 0.007 0.000 0.223 78 G HA3 -0.180 3.784 3.960 0.007 0.000 0.223 78 G C -0.079 174.879 174.900 0.097 0.000 1.015 78 G CA -0.373 44.773 45.100 0.077 0.000 0.621 78 G HN 0.512 nan 8.290 nan 0.000 0.506 79 D N 1.407 121.890 120.400 0.139 0.000 2.455 79 D HA 0.333 4.977 4.640 0.007 0.000 0.241 79 D C 0.855 177.260 176.300 0.175 0.000 1.138 79 D CA 0.309 54.430 54.000 0.202 0.000 0.877 79 D CB 0.516 41.531 40.800 0.358 0.000 1.187 79 D HN 0.350 nan 8.370 nan 0.000 0.451 80 R N 1.198 121.803 120.500 0.176 0.000 2.202 80 R HA 0.383 4.727 4.340 0.007 0.000 0.334 80 R C -0.214 176.177 176.300 0.151 0.000 1.036 80 R CA -0.620 55.559 56.100 0.132 0.000 0.878 80 R CB 1.026 31.389 30.300 0.105 0.000 1.067 80 R HN 0.278 nan 8.270 nan 0.000 0.457 81 V N 0.037 120.004 119.914 0.089 0.000 3.001 81 V HA 0.617 4.741 4.120 0.007 0.000 0.314 81 V C -0.320 175.799 176.094 0.041 0.000 1.099 81 V CA -0.976 61.347 62.300 0.038 0.000 0.989 81 V CB 2.235 33.986 31.823 -0.120 0.000 1.040 81 V HN 0.298 nan 8.190 nan 0.000 0.434 82 V N 2.484 122.416 119.914 0.030 0.000 2.394 82 V HA 0.501 4.625 4.120 0.007 0.000 0.282 82 V C -0.093 176.027 176.094 0.043 0.000 1.031 82 V CA -0.434 61.893 62.300 0.045 0.000 0.881 82 V CB 1.500 33.350 31.823 0.045 0.000 0.982 82 V HN 0.757 nan 8.190 nan 0.000 0.451 83 V N 7.658 127.622 119.914 0.083 0.000 2.311 83 V HA 0.332 4.457 4.120 0.007 0.000 0.275 83 V C -2.007 174.174 176.094 0.146 0.000 1.022 83 V CA -1.806 60.575 62.300 0.134 0.000 0.830 83 V CB 1.485 33.445 31.823 0.228 0.000 1.012 83 V HN 0.747 nan 8.190 nan 0.000 0.452 84 P HA 0.090 nan 4.420 nan 0.000 0.268 84 P C 0.735 178.149 177.300 0.190 0.000 1.205 84 P CA 0.095 63.269 63.100 0.124 0.000 0.771 84 P CB 1.490 33.249 31.700 0.099 0.000 0.858 85 A N 4.388 127.302 122.820 0.157 0.000 1.892 85 A HA -0.147 4.178 4.320 0.007 0.000 0.218 85 A C 1.191 178.877 177.584 0.170 0.000 1.188 85 A CA 1.374 53.532 52.037 0.201 0.000 0.631 85 A CB -0.944 18.033 19.000 -0.038 0.000 0.822 85 A HN 0.527 nan 8.150 nan 0.000 0.447 86 I N 0.726 121.330 120.570 0.057 0.000 2.352 86 I HA 0.240 4.414 4.170 0.007 0.000 0.290 86 I C -0.283 175.842 176.117 0.013 0.000 1.036 86 I CA 0.776 62.094 61.300 0.031 0.000 1.336 86 I CB 1.345 39.334 38.000 -0.018 0.000 1.407 86 I HN -0.022 nan 8.210 nan 0.000 0.497 87 T N 7.749 122.250 114.554 -0.089 0.000 3.305 87 T HA 0.299 4.654 4.350 0.007 0.000 0.348 87 T C -2.477 172.131 174.700 -0.154 0.000 1.394 87 T CA -0.974 61.059 62.100 -0.111 0.000 1.549 87 T CB 0.682 69.368 68.868 -0.303 0.000 0.962 87 T HN 0.346 nan 8.240 nan 0.000 0.609 88 P HA 0.231 nan 4.420 nan 0.000 0.277 88 P C -0.691 176.386 177.300 -0.372 0.000 1.276 88 P CA -0.246 62.634 63.100 -0.367 0.000 0.788 88 P CB 0.895 32.228 31.700 -0.612 0.000 1.114 89 D N -0.608 119.592 120.400 -0.334 0.000 2.467 89 D HA 0.160 4.804 4.640 0.007 0.000 0.220 89 D C 0.306 176.470 176.300 -0.226 0.000 1.103 89 D CA -0.502 53.386 54.000 -0.187 0.000 0.886 89 D CB -0.377 40.356 40.800 -0.112 0.000 1.025 89 D HN 0.194 nan 8.370 nan 0.000 0.514 90 W N 2.647 123.926 121.300 -0.036 0.000 2.662 90 W HA 0.011 4.674 4.660 0.006 0.000 0.249 90 W C 0.835 177.336 176.519 -0.031 0.000 1.251 90 W CA -0.076 57.252 57.345 -0.029 0.000 1.277 90 W CB -0.045 29.387 29.460 -0.046 0.000 1.140 90 W HN 0.197 nan 8.180 nan 0.000 0.645 91 R N 0.407 120.959 120.500 0.087 0.000 3.301 91 R HA 0.277 4.621 4.340 0.007 0.000 0.286 91 R C -0.067 176.242 176.300 0.014 0.000 1.386 91 R CA -0.007 56.122 56.100 0.048 0.000 1.607 91 R CB 0.851 31.156 30.300 0.007 0.000 1.305 91 R HN -0.220 nan 8.270 nan 0.000 0.637 92 T N -1.960 112.605 114.554 0.017 0.000 2.838 92 T HA 0.131 4.485 4.350 0.007 0.000 0.292 92 T C 0.990 175.707 174.700 0.027 0.000 1.113 92 T CA -0.383 61.720 62.100 0.004 0.000 1.008 92 T CB 1.907 70.760 68.868 -0.025 0.000 1.259 92 T HN 0.166 nan 8.240 nan 0.000 0.520 93 S N 0.276 115.991 115.700 0.025 0.000 2.345 93 S HA -0.096 4.378 4.470 0.007 0.000 0.220 93 S C 1.728 176.365 174.600 0.062 0.000 1.031 93 S CA 1.992 60.215 58.200 0.039 0.000 0.996 93 S CB -0.539 62.678 63.200 0.029 0.000 0.882 93 S HN 0.750 nan 8.310 nan 0.000 0.445 94 E N 1.092 121.328 120.200 0.059 0.000 2.219 94 E HA -0.107 4.248 4.350 0.007 0.000 0.198 94 E C 2.137 178.814 176.600 0.129 0.000 0.998 94 E CA 1.043 57.504 56.400 0.102 0.000 0.818 94 E CB -0.937 28.817 29.700 0.091 0.000 0.741 94 E HN 0.512 nan 8.360 nan 0.000 0.477 95 V N 1.387 121.350 119.914 0.083 0.000 2.667 95 V HA -0.193 3.931 4.120 0.007 0.000 0.252 95 V C 2.277 178.455 176.094 0.140 0.000 1.065 95 V CA 1.556 63.922 62.300 0.111 0.000 1.083 95 V CB -0.513 31.376 31.823 0.111 0.000 0.692 95 V HN 0.231 nan 8.190 nan 0.000 0.468 96 Q N -0.526 119.343 119.800 0.115 0.000 2.389 96 Q HA 0.046 4.390 4.340 0.007 0.000 0.204 96 Q C 2.030 178.099 176.000 0.115 0.000 0.944 96 Q CA 0.463 56.328 55.803 0.103 0.000 0.908 96 Q CB 0.082 28.867 28.738 0.079 0.000 1.002 96 Q HN 0.572 nan 8.270 nan 0.000 0.493 97 R N -0.516 120.076 120.500 0.153 0.000 2.317 97 R HA 0.104 4.448 4.340 0.007 0.000 0.208 97 R C 0.755 177.214 176.300 0.265 0.000 0.914 97 R CA 0.570 56.798 56.100 0.215 0.000 1.060 97 R CB 0.638 31.082 30.300 0.240 0.000 1.015 97 R HN 0.285 nan 8.270 nan 0.000 0.498 98 G N 0.766 109.656 108.800 0.152 0.000 2.136 98 G HA2 -0.282 3.682 3.960 0.007 0.000 0.242 98 G HA3 -0.282 3.682 3.960 0.007 0.000 0.242 98 G C -0.438 174.311 174.900 -0.251 0.000 0.989 98 G CA -0.174 44.910 45.100 -0.026 0.000 0.682 98 G HN 0.362 nan 8.290 nan 0.000 0.522 99 Y N 1.242 121.582 120.300 0.067 0.000 2.748 99 Y HA 0.347 4.900 4.550 0.005 0.000 0.359 99 Y C 1.621 177.420 175.900 -0.169 0.000 1.030 99 Y CA -0.659 57.417 58.100 -0.039 0.000 1.169 99 Y CB -0.041 38.454 38.460 0.058 0.000 1.127 99 Y HN 0.448 nan 8.280 nan 0.000 0.644 100 H N -0.882 118.105 119.070 -0.139 0.000 2.489 100 H HA -0.110 4.450 4.556 0.007 0.000 0.293 100 H C 0.707 175.822 175.328 -0.355 0.000 1.066 100 H CA 1.354 57.188 56.048 -0.357 0.000 1.305 100 H CB 0.124 29.456 29.762 -0.718 0.000 1.386 100 H HN 0.470 nan 8.280 nan 0.000 0.551 101 Q N 0.707 119.921 119.800 -0.978 0.000 2.297 101 Q HA -0.098 4.246 4.340 0.007 0.000 0.208 101 Q C 0.621 176.260 176.000 -0.602 0.000 0.981 101 Q CA 1.197 56.505 55.803 -0.825 0.000 0.876 101 Q CB 0.014 28.191 28.738 -0.935 0.000 0.921 101 Q HN 0.714 nan 8.270 nan 0.000 0.446 102 H N -1.539 117.450 119.070 -0.135 0.000 2.481 102 H HA 0.270 4.830 4.556 0.007 0.000 0.273 102 H C -0.391 174.890 175.328 -0.080 0.000 1.145 102 H CA -0.308 55.695 56.048 -0.076 0.000 0.964 102 H CB 0.250 29.987 29.762 -0.042 0.000 1.722 102 H HN -0.028 nan 8.280 nan 0.000 0.573 103 S N 0.627 116.283 115.700 -0.074 0.000 2.457 103 S HA 0.316 4.791 4.470 0.007 0.000 0.294 103 S C 1.416 175.974 174.600 -0.070 0.000 1.201 103 S CA 0.784 58.925 58.200 -0.098 0.000 1.112 103 S CB -0.485 62.578 63.200 -0.228 0.000 1.018 103 S HN 0.840 nan 8.310 nan 0.000 0.511 104 G N 2.829 111.608 108.800 -0.035 0.000 2.176 104 G HA2 0.111 4.076 3.960 0.007 0.000 0.232 104 G HA3 0.111 4.076 3.960 0.007 0.000 0.232 104 G C 0.694 175.582 174.900 -0.020 0.000 0.986 104 G CA -0.204 44.876 45.100 -0.034 0.000 0.643 104 G HN 1.801 nan 8.290 nan 0.000 0.522 105 G N -1.307 107.494 108.800 0.001 0.000 2.368 105 G HA2 0.488 4.452 3.960 0.007 0.000 0.302 105 G HA3 0.488 4.452 3.960 0.007 0.000 0.302 105 G C -0.340 174.579 174.900 0.031 0.000 1.329 105 G CA 0.022 45.122 45.100 0.000 0.000 0.935 105 G HN 1.142 nan 8.290 nan 0.000 0.590 106 M N 1.406 120.997 119.600 -0.014 0.000 2.246 106 M HA 0.381 4.865 4.480 0.007 0.000 0.350 106 M C 1.305 177.676 176.300 0.119 0.000 1.406 106 M CA 0.315 55.586 55.300 -0.047 0.000 1.089 106 M CB -0.396 32.139 32.600 -0.109 0.000 1.782 106 M HN 0.964 nan 8.290 nan 0.000 0.457 107 L N 3.147 124.598 121.223 0.381 0.000 4.813 107 L HA -0.341 4.003 4.340 0.007 0.000 0.434 107 L C 1.384 178.358 176.870 0.174 0.000 1.106 107 L CA 0.567 55.589 54.840 0.304 0.000 0.991 107 L CB -2.230 39.984 42.059 0.259 0.000 2.005 107 L HN 0.927 nan 8.230 nan 0.000 0.817 108 A N 0.252 123.135 122.820 0.105 0.000 2.186 108 A HA 0.063 4.387 4.320 0.007 0.000 0.219 108 A C 2.095 179.651 177.584 -0.047 0.000 1.159 108 A CA 1.892 53.933 52.037 0.007 0.000 0.680 108 A CB -0.520 18.474 19.000 -0.011 0.000 0.787 108 A HN 0.629 nan 8.150 nan 0.000 0.467 109 G N -1.980 106.789 108.800 -0.052 0.000 2.511 109 G HA2 -0.038 3.926 3.960 0.007 0.000 0.217 109 G HA3 -0.038 3.926 3.960 0.007 0.000 0.217 109 G C 0.402 175.281 174.900 -0.035 0.000 1.133 109 G CA 0.278 45.308 45.100 -0.117 0.000 0.792 109 G HN 0.582 nan 8.290 nan 0.000 0.539 110 W N 2.617 123.803 121.300 -0.189 0.000 2.433 110 W HA 0.540 5.204 4.660 0.006 0.000 0.331 110 W C 0.840 177.255 176.519 -0.174 0.000 1.110 110 W CA -1.545 55.680 57.345 -0.199 0.000 1.450 110 W CB 0.524 29.859 29.460 -0.210 0.000 1.348 110 W HN -0.041 nan 8.180 nan 0.000 0.415 111 K N 4.015 124.222 120.400 -0.321 0.000 2.161 111 K HA 0.069 4.393 4.320 0.007 0.000 0.205 111 K C 0.343 176.679 176.600 -0.439 0.000 1.035 111 K CA 0.013 56.046 56.287 -0.424 0.000 0.970 111 K CB -0.345 31.938 32.500 -0.361 0.000 0.866 111 K HN -0.042 nan 8.250 nan 0.000 0.461 112 F N 2.797 122.588 119.950 -0.266 0.000 2.548 112 F HA -0.163 4.368 4.527 0.008 0.000 0.403 112 F C 1.322 176.941 175.800 -0.302 0.000 1.004 112 F CA 0.559 58.440 58.000 -0.198 0.000 1.177 112 F CB -0.430 38.542 39.000 -0.047 0.000 0.974 112 F HN 0.201 nan 8.300 nan 0.000 0.541 113 S N 1.242 116.908 115.700 -0.057 0.000 3.635 113 S HA -0.302 4.172 4.470 0.007 0.000 0.328 113 S C 0.991 175.353 174.600 -0.397 0.000 1.135 113 S CA 1.352 59.465 58.200 -0.145 0.000 0.942 113 S CB -1.221 61.983 63.200 0.006 0.000 0.930 113 S HN 0.911 nan 8.310 nan 0.000 0.512 114 N N -0.583 117.777 118.700 -0.566 0.000 2.357 114 N HA 0.210 4.954 4.740 0.007 0.000 0.260 114 N C 0.746 176.014 175.510 -0.403 0.000 1.035 114 N CA 1.305 53.917 53.050 -0.730 0.000 0.839 114 N CB 0.714 38.325 38.487 -1.461 0.000 1.723 114 N HN 0.906 nan 8.380 nan 0.000 0.617 115 V N -2.928 116.786 119.914 -0.333 0.000 3.544 115 V HA 0.549 4.674 4.120 0.007 0.000 0.298 115 V C -0.171 175.829 176.094 -0.156 0.000 1.580 115 V CA -0.372 61.804 62.300 -0.207 0.000 1.122 115 V CB -0.033 31.674 31.823 -0.194 0.000 0.951 115 V HN 0.124 nan 8.190 nan 0.000 0.448 116 K N 0.572 120.886 120.400 -0.144 0.000 2.508 116 K HA 0.446 4.770 4.320 0.007 0.000 0.260 116 K C -1.367 175.240 176.600 0.012 0.000 0.949 116 K CA -0.663 55.591 56.287 -0.055 0.000 0.834 116 K CB 2.353 34.821 32.500 -0.053 0.000 1.365 116 K HN 0.203 nan 8.250 nan 0.000 0.437 117 D N 1.257 121.694 120.400 0.061 0.000 2.414 117 D HA 0.083 4.727 4.640 0.007 0.000 0.242 117 D C 0.518 176.878 176.300 0.100 0.000 1.129 117 D CA 0.432 54.468 54.000 0.061 0.000 0.885 117 D CB 1.198 42.050 40.800 0.086 0.000 1.198 117 D HN 0.695 nan 8.370 nan 0.000 0.437 118 G N -0.063 108.716 108.800 -0.036 0.000 2.486 118 G HA2 0.214 4.178 3.960 0.007 0.000 0.272 118 G HA3 0.214 4.178 3.960 0.007 0.000 0.272 118 G C 1.142 175.788 174.900 -0.423 0.000 1.426 118 G CA 0.006 44.967 45.100 -0.232 0.000 1.058 118 G HN 0.373 nan 8.290 nan 0.000 0.531 119 V N -3.435 116.040 119.914 -0.731 0.000 3.608 119 V HA 0.329 4.453 4.120 0.007 0.000 0.269 119 V C 0.641 176.747 176.094 0.020 0.000 1.245 119 V CA 0.072 61.931 62.300 -0.734 0.000 1.138 119 V CB -0.625 30.496 31.823 -1.171 0.000 0.841 119 V HN 0.287 nan 8.190 nan 0.000 0.451 120 F N 3.241 123.128 119.950 -0.106 0.000 2.666 120 F HA 0.765 5.297 4.527 0.008 0.000 0.362 120 F C 1.052 176.932 175.800 0.133 0.000 1.190 120 F CA -0.554 57.444 58.000 -0.002 0.000 1.328 120 F CB -0.464 38.497 39.000 -0.065 0.000 1.682 120 F HN 0.326 nan 8.300 nan 0.000 0.623 121 G N -0.116 108.969 108.800 0.474 0.000 2.682 121 G HA2 0.293 4.257 3.960 0.007 0.000 0.290 121 G HA3 0.293 4.257 3.960 0.007 0.000 0.290 121 G C 0.371 175.575 174.900 0.508 0.000 1.425 121 G CA -0.585 44.780 45.100 0.442 0.000 0.807 121 G HN 0.171 nan 8.290 nan 0.000 0.482 122 E N -1.077 119.239 120.200 0.193 0.000 2.204 122 E HA 0.044 4.398 4.350 0.007 0.000 0.195 122 E C -0.395 175.914 176.600 -0.485 0.000 0.990 122 E CA 1.149 57.478 56.400 -0.118 0.000 0.821 122 E CB 0.030 29.620 29.700 -0.184 0.000 0.750 122 E HN 0.328 nan 8.360 nan 0.000 0.477 123 F N -1.092 118.958 119.950 0.167 0.000 2.668 123 F HA 0.388 4.920 4.527 0.007 0.000 0.309 123 F C -0.752 175.127 175.800 0.132 0.000 1.117 123 F CA -1.484 56.533 58.000 0.028 0.000 0.951 123 F CB 1.528 40.522 39.000 -0.010 0.000 1.323 123 F HN -0.199 nan 8.300 nan 0.000 0.451 124 F N -0.940 119.190 119.950 0.301 0.000 2.662 124 F HA 0.554 5.086 4.527 0.007 0.000 0.312 124 F C -1.452 174.514 175.800 0.277 0.000 1.113 124 F CA -1.015 57.122 58.000 0.229 0.000 0.951 124 F CB 1.255 40.296 39.000 0.068 0.000 1.344 124 F HN 0.541 nan 8.300 nan 0.000 0.462 125 H N 1.537 120.929 119.070 0.537 0.000 2.488 125 H HA 0.660 5.220 4.556 0.007 0.000 0.322 125 H C -1.606 174.020 175.328 0.496 0.000 1.078 125 H CA -0.553 55.732 56.048 0.395 0.000 1.260 125 H CB 1.746 31.655 29.762 0.245 0.000 1.425 125 H HN 0.616 nan 8.280 nan 0.000 0.471 126 V N 7.704 127.709 119.914 0.151 0.000 2.334 126 V HA 0.090 4.214 4.120 0.007 0.000 0.281 126 V C 0.290 176.392 176.094 0.013 0.000 1.016 126 V CA -1.099 61.325 62.300 0.206 0.000 0.832 126 V CB 0.960 32.914 31.823 0.219 0.000 0.999 126 V HN 0.797 nan 8.190 nan 0.000 0.439 127 N N 3.507 122.310 118.700 0.172 0.000 2.530 127 N HA 0.059 4.803 4.740 0.007 0.000 0.273 127 N C 0.054 175.643 175.510 0.132 0.000 1.173 127 N CA -0.227 52.946 53.050 0.205 0.000 0.967 127 N CB 1.035 39.628 38.487 0.176 0.000 1.109 127 N HN 0.681 nan 8.380 nan 0.000 0.453 128 D N 0.177 120.672 120.400 0.159 0.000 2.927 128 D HA -0.195 4.449 4.640 0.007 0.000 0.236 128 D C 1.057 177.442 176.300 0.142 0.000 1.163 128 D CA 0.705 54.807 54.000 0.170 0.000 0.801 128 D CB -0.765 40.150 40.800 0.193 0.000 0.975 128 D HN 0.741 nan 8.370 nan 0.000 0.413 129 A N 1.828 124.723 122.820 0.126 0.000 1.927 129 A HA -0.260 4.064 4.320 0.007 0.000 0.220 129 A C 1.843 179.544 177.584 0.196 0.000 1.185 129 A CA 2.085 54.161 52.037 0.065 0.000 0.639 129 A CB -0.088 18.974 19.000 0.105 0.000 0.820 129 A HN 0.450 nan 8.150 nan 0.000 0.451 130 D N -1.205 119.375 120.400 0.300 0.000 2.269 130 D HA -0.048 4.597 4.640 0.007 0.000 0.208 130 D C 1.841 178.233 176.300 0.153 0.000 0.963 130 D CA 0.854 55.046 54.000 0.321 0.000 0.864 130 D CB -0.121 40.787 40.800 0.180 0.000 0.936 130 D HN 0.334 nan 8.370 nan 0.000 0.505 131 M N -0.277 119.349 119.600 0.044 0.000 2.545 131 M HA 0.072 4.556 4.480 0.007 0.000 0.264 131 M C 0.694 176.964 176.300 -0.050 0.000 1.155 131 M CA 0.654 55.853 55.300 -0.169 0.000 1.162 131 M CB -0.019 32.378 32.600 -0.339 0.000 1.330 131 M HN -0.100 nan 8.290 nan 0.000 0.479 132 N N 0.402 119.154 118.700 0.087 0.000 2.234 132 N HA 0.337 5.081 4.740 0.007 0.000 0.227 132 N C -0.379 175.125 175.510 -0.009 0.000 1.151 132 N CA 0.159 53.276 53.050 0.111 0.000 0.865 132 N CB 1.537 40.124 38.487 0.166 0.000 1.066 132 N HN 0.256 nan 8.380 nan 0.000 0.515 133 L N 0.120 121.264 121.223 -0.133 0.000 2.354 133 L HA 0.807 5.151 4.340 0.007 0.000 0.264 133 L C -0.694 176.066 176.870 -0.184 0.000 1.008 133 L CA -0.973 53.644 54.840 -0.372 0.000 0.819 133 L CB 2.258 43.648 42.059 -1.114 0.000 1.339 133 L HN -0.142 nan 8.230 nan 0.000 0.420 134 A N 0.161 122.903 122.820 -0.130 0.000 2.427 134 A HA 0.608 4.932 4.320 0.007 0.000 0.298 134 A C -1.341 176.267 177.584 0.041 0.000 1.036 134 A CA -0.576 51.488 52.037 0.045 0.000 0.701 134 A CB 0.660 19.694 19.000 0.057 0.000 1.250 134 A HN 0.802 nan 8.150 nan 0.000 0.412 135 H N 0.618 119.854 119.070 0.278 0.000 2.964 135 H HA 0.274 4.834 4.556 0.007 0.000 0.328 135 H C -0.100 175.282 175.328 0.090 0.000 1.030 135 H CA 0.518 56.682 56.048 0.195 0.000 1.445 135 H CB 0.692 30.532 29.762 0.130 0.000 1.449 135 H HN 0.529 nan 8.280 nan 0.000 0.581 136 L N 6.581 127.918 121.223 0.190 0.000 2.255 136 L HA 0.360 4.704 4.340 0.007 0.000 0.289 136 L C -2.373 174.553 176.870 0.094 0.000 1.046 136 L CA -1.908 53.001 54.840 0.115 0.000 0.816 136 L CB 0.467 42.583 42.059 0.095 0.000 1.197 136 L HN 0.470 nan 8.230 nan 0.000 0.427 137 P HA 0.063 nan 4.420 nan 0.000 0.266 137 P C 0.052 177.405 177.300 0.087 0.000 1.195 137 P CA -0.216 62.910 63.100 0.044 0.000 0.768 137 P CB 0.448 32.151 31.700 0.004 0.000 0.838 138 K N 4.036 124.484 120.400 0.081 0.000 2.283 138 K HA -0.145 4.179 4.320 0.007 0.000 0.202 138 K C 0.736 177.385 176.600 0.083 0.000 1.048 138 K CA 1.534 57.866 56.287 0.074 0.000 0.948 138 K CB -0.180 32.354 32.500 0.057 0.000 0.742 138 K HN 0.459 nan 8.250 nan 0.000 0.458 139 E N 1.258 121.534 120.200 0.126 0.000 2.482 139 E HA 0.007 4.361 4.350 0.007 0.000 0.196 139 E C 0.676 177.323 176.600 0.078 0.000 1.047 139 E CA 0.168 56.627 56.400 0.099 0.000 0.869 139 E CB -0.308 29.456 29.700 0.107 0.000 0.836 139 E HN 0.394 nan 8.360 nan 0.000 0.520 140 I N 3.132 123.762 120.570 0.101 0.000 2.307 140 I HA 0.221 4.396 4.170 0.007 0.000 0.289 140 I C -2.269 173.880 176.117 0.054 0.000 1.021 140 I CA -2.328 59.019 61.300 0.079 0.000 1.224 140 I CB 1.052 39.113 38.000 0.102 0.000 1.376 140 I HN -0.309 nan 8.210 nan 0.000 0.470 141 P HA 0.067 nan 4.420 nan 0.000 0.267 141 P C 0.944 178.257 177.300 0.021 0.000 1.200 141 P CA -0.126 62.988 63.100 0.023 0.000 0.772 141 P CB 0.796 32.503 31.700 0.012 0.000 0.855 142 L N 1.502 122.734 121.223 0.015 0.000 1.989 142 L HA -0.264 4.081 4.340 0.007 0.000 0.211 142 L C 2.047 178.917 176.870 -0.000 0.000 1.071 142 L CA 1.805 56.651 54.840 0.011 0.000 0.749 142 L CB -0.719 41.342 42.059 0.004 0.000 0.890 142 L HN 0.409 nan 8.230 nan 0.000 0.431 143 E N 0.430 120.623 120.200 -0.012 0.000 2.086 143 E HA -0.272 4.083 4.350 0.007 0.000 0.200 143 E C 2.189 178.782 176.600 -0.012 0.000 1.012 143 E CA 1.738 58.123 56.400 -0.024 0.000 0.812 143 E CB -0.503 29.176 29.700 -0.035 0.000 0.743 143 E HN 0.513 nan 8.360 nan 0.000 0.453 144 A N 0.858 123.679 122.820 0.002 0.000 1.873 144 A HA -0.035 4.289 4.320 0.007 0.000 0.215 144 A C 2.396 179.989 177.584 0.014 0.000 1.186 144 A CA 1.949 53.995 52.037 0.015 0.000 0.616 144 A CB -0.951 18.068 19.000 0.032 0.000 0.823 144 A HN 0.292 nan 8.150 nan 0.000 0.442 145 A N -0.356 122.476 122.820 0.020 0.000 1.978 145 A HA -0.030 4.295 4.320 0.007 0.000 0.220 145 A C 2.011 179.601 177.584 0.010 0.000 1.170 145 A CA 1.798 53.848 52.037 0.023 0.000 0.636 145 A CB -0.914 18.107 19.000 0.035 0.000 0.810 145 A HN 0.562 nan 8.150 nan 0.000 0.448 146 V N -0.196 119.719 119.914 0.002 0.000 3.241 146 V HA -0.155 3.970 4.120 0.007 0.000 0.269 146 V C 1.945 178.026 176.094 -0.021 0.000 1.151 146 V CA 1.194 63.490 62.300 -0.006 0.000 1.158 146 V CB -0.819 30.998 31.823 -0.010 0.000 0.764 146 V HN 0.495 nan 8.190 nan 0.000 0.508 147 M N -0.867 118.716 119.600 -0.028 0.000 2.556 147 M HA 0.245 4.729 4.480 0.007 0.000 0.245 147 M C 1.796 178.046 176.300 -0.083 0.000 1.128 147 M CA 0.938 56.207 55.300 -0.053 0.000 1.069 147 M CB -0.442 32.128 32.600 -0.049 0.000 1.469 147 M HN 0.339 nan 8.290 nan 0.000 0.494 148 I N 0.399 120.933 120.570 -0.059 0.000 2.400 148 I HA -0.087 4.087 4.170 0.007 0.000 0.248 148 I C -0.514 175.568 176.117 -0.059 0.000 1.109 148 I CA 0.745 62.000 61.300 -0.075 0.000 1.425 148 I CB -1.767 36.217 38.000 -0.028 0.000 1.094 148 I HN 0.115 nan 8.210 nan 0.000 0.425 149 P HA -0.211 nan 4.420 nan 0.000 0.216 149 P C 0.824 178.125 177.300 0.000 0.000 1.154 149 P CA 1.845 64.953 63.100 0.014 0.000 0.865 149 P CB 0.149 31.872 31.700 0.038 0.000 0.789 150 D N -4.026 116.362 120.400 -0.019 0.000 2.559 150 D HA 0.023 4.667 4.640 0.007 0.000 0.296 150 D C 1.704 177.948 176.300 -0.093 0.000 1.118 150 D CA 0.305 54.280 54.000 -0.042 0.000 0.967 150 D CB -0.525 40.315 40.800 0.067 0.000 1.607 150 D HN -0.305 nan 8.370 nan 0.000 0.493 151 M N 0.410 119.951 119.600 -0.097 0.000 2.065 151 M HA -0.052 4.433 4.480 0.007 0.000 0.259 151 M C 2.407 178.575 176.300 -0.219 0.000 1.069 151 M CA 1.443 56.664 55.300 -0.133 0.000 1.110 151 M CB -1.275 31.252 32.600 -0.122 0.000 1.328 151 M HN 0.229 nan 8.290 nan 0.000 0.405 152 M N 0.294 119.706 119.600 -0.314 0.000 2.067 152 M HA -0.182 4.303 4.480 0.007 0.000 0.260 152 M C 2.217 178.168 176.300 -0.582 0.000 1.069 152 M CA 2.333 57.245 55.300 -0.647 0.000 1.117 152 M CB -0.305 31.911 32.600 -0.640 0.000 1.334 152 M HN 0.494 nan 8.290 nan 0.000 0.407 153 T N -2.383 112.005 114.554 -0.276 0.000 2.720 153 T HA -0.131 4.223 4.350 0.007 0.000 0.268 153 T C 1.620 176.317 174.700 -0.005 0.000 1.037 153 T CA 1.946 63.990 62.100 -0.093 0.000 1.144 153 T CB -1.177 67.659 68.868 -0.053 0.000 0.864 153 T HN 0.386 nan 8.240 nan 0.000 0.444 154 T N 1.608 116.128 114.554 -0.057 0.000 2.668 154 T HA 0.069 4.424 4.350 0.007 0.000 0.262 154 T C 2.371 177.116 174.700 0.075 0.000 1.045 154 T CA 1.309 63.409 62.100 0.001 0.000 1.152 154 T CB -1.192 67.637 68.868 -0.065 0.000 0.864 154 T HN 0.581 nan 8.240 nan 0.000 0.419 155 G N 1.340 110.153 108.800 0.022 0.000 2.491 155 G HA2 -0.208 3.756 3.960 0.007 0.000 0.218 155 G HA3 -0.208 3.756 3.960 0.007 0.000 0.218 155 G C 1.292 176.369 174.900 0.296 0.000 1.180 155 G CA 0.685 45.850 45.100 0.108 0.000 0.774 155 G HN 0.362 nan 8.290 nan 0.000 0.562 156 F N 0.714 120.683 119.950 0.031 0.000 2.161 156 F HA -0.041 4.490 4.527 0.007 0.000 0.300 156 F C 2.320 178.172 175.800 0.086 0.000 1.089 156 F CA 1.053 59.083 58.000 0.049 0.000 1.282 156 F CB -1.316 37.717 39.000 0.055 0.000 1.010 156 F HN 0.308 nan 8.300 nan 0.000 0.485 157 H N -0.258 118.934 119.070 0.204 0.000 2.521 157 H HA 0.028 4.588 4.556 0.007 0.000 0.286 157 H C 2.319 177.702 175.328 0.091 0.000 1.034 157 H CA 1.148 57.267 56.048 0.117 0.000 1.278 157 H CB -0.442 29.364 29.762 0.073 0.000 1.386 157 H HN 0.200 nan 8.280 nan 0.000 0.567 158 G N -0.405 108.455 108.800 0.101 0.000 2.394 158 G HA2 -0.180 3.784 3.960 0.007 0.000 0.214 158 G HA3 -0.180 3.784 3.960 0.007 0.000 0.214 158 G C 1.893 176.791 174.900 -0.003 0.000 1.176 158 G CA 0.592 45.709 45.100 0.028 0.000 0.786 158 G HN 0.525 nan 8.290 nan 0.000 0.533 159 A N 0.932 123.769 122.820 0.029 0.000 1.930 159 A HA 0.023 4.347 4.320 0.007 0.000 0.217 159 A C 2.138 179.705 177.584 -0.030 0.000 1.175 159 A CA 1.835 53.871 52.037 -0.003 0.000 0.627 159 A CB -0.341 18.646 19.000 -0.022 0.000 0.815 159 A HN 0.457 nan 8.150 nan 0.000 0.443 160 E N -0.067 120.112 120.200 -0.035 0.000 2.077 160 E HA -0.155 4.199 4.350 0.007 0.000 0.193 160 E C 1.905 178.446 176.600 -0.099 0.000 0.989 160 E CA 1.196 57.565 56.400 -0.052 0.000 0.800 160 E CB -0.313 29.378 29.700 -0.015 0.000 0.746 160 E HN 0.618 nan 8.360 nan 0.000 0.452 161 L N 0.583 121.694 121.223 -0.185 0.000 2.141 161 L HA -0.119 4.225 4.340 0.007 0.000 0.209 161 L C 2.543 179.384 176.870 -0.047 0.000 1.094 161 L CA 0.680 55.432 54.840 -0.146 0.000 0.763 161 L CB -0.432 41.511 42.059 -0.193 0.000 0.908 161 L HN 0.139 nan 8.230 nan 0.000 0.437 162 A N -1.059 121.742 122.820 -0.031 0.000 2.076 162 A HA -0.227 4.097 4.320 0.007 0.000 0.220 162 A C 0.720 178.308 177.584 0.007 0.000 1.160 162 A CA 1.267 53.304 52.037 0.000 0.000 0.653 162 A CB -0.322 18.681 19.000 0.005 0.000 0.801 162 A HN 0.574 nan 8.150 nan 0.000 0.455 163 D N -1.236 119.163 120.400 -0.002 0.000 2.699 163 D HA -0.145 4.499 4.640 0.007 0.000 0.239 163 D C -0.233 176.070 176.300 0.005 0.000 1.136 163 D CA 0.878 54.881 54.000 0.005 0.000 0.668 163 D CB -1.734 39.076 40.800 0.017 0.000 1.060 163 D HN 0.603 nan 8.370 nan 0.000 0.429 164 I N 0.578 121.147 120.570 -0.002 0.000 2.692 164 I HA -0.023 4.152 4.170 0.007 0.000 0.284 164 I C 1.279 177.393 176.117 -0.004 0.000 1.159 164 I CA 0.675 61.974 61.300 -0.002 0.000 1.423 164 I CB 0.525 38.520 38.000 -0.009 0.000 1.380 164 I HN -0.094 nan 8.210 nan 0.000 0.580 165 E N 5.264 125.463 120.200 -0.002 0.000 2.221 165 E HA 0.449 4.803 4.350 0.007 0.000 0.268 165 E C -0.879 175.717 176.600 -0.006 0.000 0.933 165 E CA -1.018 55.380 56.400 -0.004 0.000 0.809 165 E CB 2.005 31.704 29.700 -0.001 0.000 1.190 165 E HN 0.407 nan 8.360 nan 0.000 0.406 166 L N 1.639 122.857 121.223 -0.008 0.000 2.640 166 L HA -0.081 4.263 4.340 0.007 0.000 0.280 166 L C 1.406 178.272 176.870 -0.007 0.000 1.229 166 L CA 1.062 55.897 54.840 -0.009 0.000 0.919 166 L CB -0.423 41.630 42.059 -0.009 0.000 1.168 166 L HN 1.064 nan 8.230 nan 0.000 0.496 167 G N 2.079 110.875 108.800 -0.007 0.000 2.189 167 G HA2 -0.301 3.663 3.960 0.007 0.000 0.267 167 G HA3 -0.301 3.663 3.960 0.007 0.000 0.267 167 G C 0.511 175.410 174.900 -0.001 0.000 0.975 167 G CA 0.161 45.258 45.100 -0.004 0.000 0.644 167 G HN 1.026 nan 8.290 nan 0.000 0.537 168 A N -0.130 122.690 122.820 -0.001 0.000 2.466 168 A HA 0.596 4.920 4.320 0.007 0.000 0.238 168 A C 0.738 178.325 177.584 0.006 0.000 1.074 168 A CA 1.307 53.346 52.037 0.003 0.000 0.774 168 A CB 0.328 19.330 19.000 0.004 0.000 1.015 168 A HN 0.751 nan 8.150 nan 0.000 0.498 169 T N 1.742 116.302 114.554 0.010 0.000 2.744 169 T HA 0.486 4.841 4.350 0.007 0.000 0.291 169 T C -0.357 174.354 174.700 0.019 0.000 0.957 169 T CA -0.145 61.963 62.100 0.014 0.000 1.002 169 T CB 0.627 69.504 68.868 0.015 0.000 0.919 169 T HN 0.426 nan 8.240 nan 0.000 0.468 170 V N 2.778 122.704 119.914 0.020 0.000 2.555 170 V HA 0.790 4.915 4.120 0.007 0.000 0.302 170 V C 0.066 176.179 176.094 0.032 0.000 1.038 170 V CA -1.008 61.307 62.300 0.025 0.000 0.887 170 V CB 1.710 33.545 31.823 0.021 0.000 0.991 170 V HN 1.029 nan 8.190 nan 0.000 0.434 171 A N 4.107 126.949 122.820 0.037 0.000 2.324 171 A HA 0.852 5.176 4.320 0.007 0.000 0.330 171 A C -0.833 176.780 177.584 0.048 0.000 1.165 171 A CA -0.550 51.513 52.037 0.043 0.000 0.813 171 A CB 1.584 20.612 19.000 0.046 0.000 1.197 171 A HN 0.681 nan 8.150 nan 0.000 0.484 172 V N 3.855 123.800 119.914 0.051 0.000 2.326 172 V HA 0.238 4.363 4.120 0.007 0.000 0.281 172 V C -0.355 175.774 176.094 0.059 0.000 1.015 172 V CA -0.161 62.172 62.300 0.054 0.000 0.823 172 V CB 0.986 32.842 31.823 0.056 0.000 1.009 172 V HN 0.742 nan 8.190 nan 0.000 0.436 173 L N 5.213 126.472 121.223 0.060 0.000 2.342 173 L HA 0.674 5.018 4.340 0.007 0.000 0.285 173 L C 0.875 177.780 176.870 0.058 0.000 1.095 173 L CA 0.107 54.986 54.840 0.065 0.000 0.843 173 L CB 0.484 42.585 42.059 0.071 0.000 1.201 173 L HN 0.902 nan 8.230 nan 0.000 0.445 174 G N 4.243 113.081 108.800 0.063 0.000 3.421 174 G HA2 -0.144 3.820 3.960 0.007 0.000 0.686 174 G HA3 -0.144 3.820 3.960 0.007 0.000 0.686 174 G C -0.414 174.516 174.900 0.050 0.000 1.056 174 G CA -0.398 44.734 45.100 0.054 0.000 0.891 174 G HN 0.846 nan 8.290 nan 0.000 0.514 175 I N 1.247 121.850 120.570 0.056 0.000 3.517 175 I HA 0.579 4.754 4.170 0.007 0.000 0.346 175 I C 0.952 177.098 176.117 0.048 0.000 1.510 175 I CA -0.206 61.128 61.300 0.057 0.000 1.090 175 I CB 0.048 38.090 38.000 0.070 0.000 1.506 175 I HN 0.647 nan 8.210 nan 0.000 0.477 176 G N 2.755 111.573 108.800 0.031 0.000 2.486 176 G HA2 0.207 4.171 3.960 0.007 0.000 0.272 176 G HA3 0.207 4.171 3.960 0.007 0.000 0.272 176 G C -1.160 173.745 174.900 0.009 0.000 1.426 176 G CA -0.479 44.633 45.100 0.020 0.000 1.058 176 G HN 0.278 nan 8.290 nan 0.000 0.531 177 P HA -0.070 nan 4.420 nan 0.000 0.218 177 P C 1.870 179.138 177.300 -0.054 0.000 1.149 177 P CA 0.878 63.962 63.100 -0.025 0.000 0.817 177 P CB 0.111 31.795 31.700 -0.028 0.000 0.785 178 V N 0.656 120.543 119.914 -0.045 0.000 2.379 178 V HA -0.074 4.050 4.120 0.007 0.000 0.245 178 V C 2.932 179.011 176.094 -0.025 0.000 1.044 178 V CA 2.310 64.581 62.300 -0.049 0.000 1.036 178 V CB -1.768 30.029 31.823 -0.044 0.000 0.664 178 V HN 0.156 nan 8.190 nan 0.000 0.453 179 G N -0.160 108.636 108.800 -0.007 0.000 2.422 179 G HA2 -0.193 3.771 3.960 0.007 0.000 0.218 179 G HA3 -0.193 3.771 3.960 0.007 0.000 0.218 179 G C 1.555 176.466 174.900 0.018 0.000 1.146 179 G CA 0.744 45.854 45.100 0.017 0.000 0.769 179 G HN 0.464 nan 8.290 nan 0.000 0.547 180 L N -0.083 121.137 121.223 -0.006 0.000 2.131 180 L HA -0.007 4.337 4.340 0.007 0.000 0.210 180 L C 2.822 179.595 176.870 -0.161 0.000 1.092 180 L CA 0.593 55.413 54.840 -0.034 0.000 0.759 180 L CB -0.295 41.743 42.059 -0.035 0.000 0.903 180 L HN 0.178 nan 8.230 nan 0.000 0.435 181 M N -0.900 118.622 119.600 -0.131 0.000 2.506 181 M HA 0.011 4.496 4.480 0.007 0.000 0.260 181 M C 2.274 178.671 176.300 0.162 0.000 1.104 181 M CA 0.923 56.188 55.300 -0.058 0.000 1.112 181 M CB -0.812 31.700 32.600 -0.147 0.000 1.401 181 M HN 0.223 nan 8.290 nan 0.000 0.473 182 A N -0.520 122.357 122.820 0.094 0.000 2.021 182 A HA 0.035 4.360 4.320 0.007 0.000 0.216 182 A C 2.295 179.928 177.584 0.081 0.000 1.163 182 A CA 0.688 52.792 52.037 0.111 0.000 0.676 182 A CB -0.466 18.578 19.000 0.074 0.000 0.818 182 A HN 0.234 nan 8.150 nan 0.000 0.453 183 V N -0.078 119.880 119.914 0.073 0.000 2.358 183 V HA -0.204 3.920 4.120 0.007 0.000 0.246 183 V C 3.001 179.147 176.094 0.087 0.000 1.047 183 V CA 1.867 64.217 62.300 0.082 0.000 1.035 183 V CB -0.956 30.939 31.823 0.119 0.000 0.658 183 V HN 0.575 nan 8.190 nan 0.000 0.452 184 A N 0.367 123.249 122.820 0.102 0.000 1.929 184 A HA -0.002 4.322 4.320 0.007 0.000 0.216 184 A C 2.386 179.946 177.584 -0.040 0.000 1.176 184 A CA 1.681 53.788 52.037 0.117 0.000 0.628 184 A CB -1.037 18.072 19.000 0.182 0.000 0.816 184 A HN 0.508 nan 8.150 nan 0.000 0.444 185 G N -0.409 108.356 108.800 -0.058 0.000 2.402 185 G HA2 0.047 4.011 3.960 0.007 0.000 0.216 185 G HA3 0.047 4.011 3.960 0.007 0.000 0.216 185 G C 1.740 176.539 174.900 -0.169 0.000 1.162 185 G CA 1.354 46.264 45.100 -0.317 0.000 0.777 185 G HN 0.729 nan 8.290 nan 0.000 0.539 186 A N 1.077 123.864 122.820 -0.054 0.000 1.865 186 A HA -0.091 4.233 4.320 0.007 0.000 0.217 186 A C 2.209 179.765 177.584 -0.047 0.000 1.191 186 A CA 2.242 54.258 52.037 -0.034 0.000 0.623 186 A CB -0.540 18.462 19.000 0.003 0.000 0.826 186 A HN 0.406 nan 8.150 nan 0.000 0.444 187 K N -0.368 120.010 120.400 -0.036 0.000 2.211 187 K HA -0.045 4.279 4.320 0.007 0.000 0.204 187 K C 1.554 178.113 176.600 -0.067 0.000 1.047 187 K CA 1.247 57.513 56.287 -0.035 0.000 0.935 187 K CB -0.287 32.207 32.500 -0.011 0.000 0.728 187 K HN 0.493 nan 8.250 nan 0.000 0.452 188 L N 0.360 121.508 121.223 -0.125 0.000 2.492 188 L HA 0.027 4.372 4.340 0.007 0.000 0.223 188 L C 1.641 178.435 176.870 -0.127 0.000 1.132 188 L CA 0.136 54.880 54.840 -0.160 0.000 0.850 188 L CB 0.059 41.924 42.059 -0.323 0.000 0.966 188 L HN 0.029 nan 8.230 nan 0.000 0.454 189 R N 0.095 120.534 120.500 -0.101 0.000 2.393 189 R HA 0.253 4.597 4.340 0.007 0.000 0.244 189 R C 1.041 177.315 176.300 -0.044 0.000 0.920 189 R CA 0.543 56.601 56.100 -0.069 0.000 1.076 189 R CB 0.314 30.578 30.300 -0.060 0.000 1.119 189 R HN 0.298 nan 8.270 nan 0.000 0.524 190 G N 0.351 109.126 108.800 -0.042 0.000 2.131 190 G HA2 -0.269 3.695 3.960 0.007 0.000 0.223 190 G HA3 -0.269 3.695 3.960 0.007 0.000 0.223 190 G C 0.306 175.194 174.900 -0.020 0.000 0.990 190 G CA 0.078 45.161 45.100 -0.028 0.000 0.671 190 G HN 0.526 nan 8.290 nan 0.000 0.521 191 A N -0.226 122.582 122.820 -0.020 0.000 2.425 191 A HA 0.733 5.057 4.320 0.007 0.000 0.242 191 A C 1.503 179.082 177.584 -0.008 0.000 1.077 191 A CA 1.324 53.355 52.037 -0.010 0.000 0.781 191 A CB 0.495 19.491 19.000 -0.007 0.000 1.020 191 A HN 1.503 nan 8.150 nan 0.000 0.494 192 G N 0.470 109.268 108.800 -0.003 0.000 2.548 192 G HA2 0.224 4.189 3.960 0.007 0.000 0.221 192 G HA3 0.224 4.189 3.960 0.007 0.000 0.221 192 G C 0.667 175.568 174.900 0.002 0.000 1.796 192 G CA -0.123 44.976 45.100 -0.002 0.000 0.889 192 G HN 0.845 nan 8.290 nan 0.000 0.599 193 R N 0.370 120.874 120.500 0.005 0.000 2.389 193 R HA 0.406 4.750 4.340 0.007 0.000 0.295 193 R C -0.887 175.422 176.300 0.015 0.000 1.075 193 R CA -0.011 56.094 56.100 0.010 0.000 1.005 193 R CB 0.094 30.400 30.300 0.011 0.000 0.987 193 R HN 0.222 nan 8.270 nan 0.000 0.452 194 I N 7.002 127.583 120.570 0.019 0.000 2.411 194 I HA 0.259 4.433 4.170 0.007 0.000 0.284 194 I C -0.315 175.822 176.117 0.033 0.000 1.012 194 I CA -0.639 60.677 61.300 0.027 0.000 1.119 194 I CB 1.768 39.786 38.000 0.031 0.000 1.261 194 I HN 0.523 nan 8.210 nan 0.000 0.448 195 I N 5.945 126.536 120.570 0.035 0.000 2.297 195 I HA 0.423 4.597 4.170 0.007 0.000 0.291 195 I C 0.546 176.691 176.117 0.046 0.000 1.033 195 I CA -0.320 61.003 61.300 0.038 0.000 1.253 195 I CB 1.283 39.304 38.000 0.036 0.000 1.396 195 I HN 0.563 nan 8.210 nan 0.000 0.476 196 A N 6.938 129.788 122.820 0.050 0.000 2.274 196 A HA 0.639 4.963 4.320 0.007 0.000 0.309 196 A C -0.313 177.306 177.584 0.058 0.000 1.226 196 A CA -0.424 51.648 52.037 0.058 0.000 0.853 196 A CB 0.808 19.848 19.000 0.066 0.000 1.146 196 A HN 0.489 nan 8.150 nan 0.000 0.518 197 V N 2.676 122.629 119.914 0.065 0.000 2.328 197 V HA 0.746 4.871 4.120 0.007 0.000 0.278 197 V C 0.664 176.811 176.094 0.087 0.000 1.021 197 V CA 0.514 62.860 62.300 0.076 0.000 0.838 197 V CB 0.639 32.513 31.823 0.085 0.000 0.999 197 V HN 1.334 nan 8.190 nan 0.000 0.447 198 G N 2.709 111.557 108.800 0.080 0.000 2.547 198 G HA2 0.495 4.459 3.960 0.007 0.000 0.291 198 G HA3 0.495 4.459 3.960 0.007 0.000 0.291 198 G C 0.013 174.932 174.900 0.031 0.000 1.471 198 G CA 0.233 45.382 45.100 0.082 0.000 0.798 198 G HN 0.657 nan 8.290 nan 0.000 0.504 199 S N -0.967 114.743 115.700 0.016 0.000 2.554 199 S HA 0.213 4.688 4.470 0.007 0.000 0.227 199 S C 0.763 175.344 174.600 -0.032 0.000 1.050 199 S CA -0.314 57.845 58.200 -0.069 0.000 0.927 199 S CB 0.228 63.300 63.200 -0.212 0.000 0.859 199 S HN 0.550 nan 8.310 nan 0.000 0.494 200 R N 3.347 123.853 120.500 0.009 0.000 2.446 200 R HA 0.172 4.516 4.340 0.007 0.000 0.314 200 R C -1.546 174.759 176.300 0.009 0.000 1.003 200 R CA -1.064 55.044 56.100 0.013 0.000 1.018 200 R CB 0.112 30.430 30.300 0.029 0.000 0.945 200 R HN 0.312 nan 8.270 nan 0.000 0.419 201 P HA -0.220 nan 4.420 nan 0.000 0.216 201 P C 1.268 178.572 177.300 0.007 0.000 1.150 201 P CA 1.080 64.180 63.100 0.000 0.000 0.843 201 P CB 0.199 31.895 31.700 -0.007 0.000 0.787 202 V N -0.189 119.730 119.914 0.008 0.000 2.626 202 V HA -0.182 3.942 4.120 0.007 0.000 0.252 202 V C 2.380 178.489 176.094 0.025 0.000 1.067 202 V CA 1.858 64.162 62.300 0.007 0.000 1.081 202 V CB -1.196 30.628 31.823 0.002 0.000 0.686 202 V HN 0.147 nan 8.190 nan 0.000 0.468 203 C N -0.251 119.071 119.300 0.035 0.000 2.486 203 C HA -0.030 4.434 4.460 0.007 0.000 0.279 203 C C 2.682 177.714 174.990 0.070 0.000 1.302 203 C CA 1.159 60.211 59.018 0.057 0.000 1.720 203 C CB -0.782 26.990 27.740 0.052 0.000 2.030 203 C HN 0.641 nan 8.230 nan 0.000 0.490 204 V N 0.057 120.002 119.914 0.051 0.000 2.548 204 V HA -0.146 3.978 4.120 0.007 0.000 0.249 204 V C 2.052 178.179 176.094 0.056 0.000 1.055 204 V CA 2.584 64.915 62.300 0.052 0.000 1.065 204 V CB -0.835 31.006 31.823 0.030 0.000 0.681 204 V HN 0.543 nan 8.190 nan 0.000 0.462 205 D N 0.910 121.335 120.400 0.042 0.000 2.178 205 D HA -0.103 4.542 4.640 0.007 0.000 0.202 205 D C 2.048 178.383 176.300 0.059 0.000 0.974 205 D CA 1.600 55.620 54.000 0.034 0.000 0.841 205 D CB 0.327 41.130 40.800 0.005 0.000 0.953 205 D HN 0.580 nan 8.370 nan 0.000 0.478 206 A N 0.934 123.805 122.820 0.086 0.000 1.898 206 A HA 0.134 4.458 4.320 0.007 0.000 0.214 206 A C 2.415 180.162 177.584 0.271 0.000 1.183 206 A CA 1.619 53.751 52.037 0.160 0.000 0.622 206 A CB -0.651 18.471 19.000 0.203 0.000 0.824 206 A HN 0.286 nan 8.150 nan 0.000 0.444 207 A N 0.374 123.322 122.820 0.214 0.000 1.883 207 A HA -0.221 4.104 4.320 0.007 0.000 0.217 207 A C 2.107 179.789 177.584 0.162 0.000 1.186 207 A CA 1.974 54.136 52.037 0.208 0.000 0.624 207 A CB -0.528 18.550 19.000 0.130 0.000 0.822 207 A HN 0.537 nan 8.150 nan 0.000 0.444 208 K N -1.842 118.622 120.400 0.107 0.000 2.063 208 K HA -0.197 4.128 4.320 0.007 0.000 0.208 208 K C 1.992 178.617 176.600 0.041 0.000 1.048 208 K CA 1.760 58.086 56.287 0.065 0.000 0.928 208 K CB -0.432 32.098 32.500 0.050 0.000 0.713 208 K HN 0.613 nan 8.250 nan 0.000 0.442 209 Y N 0.382 120.623 120.300 -0.099 0.000 2.207 209 Y HA -0.256 4.299 4.550 0.007 0.000 0.287 209 Y C 1.366 177.073 175.900 -0.323 0.000 1.156 209 Y CA 1.511 59.466 58.100 -0.242 0.000 1.182 209 Y CB -0.146 38.086 38.460 -0.380 0.000 0.979 209 Y HN 0.042 nan 8.280 nan 0.000 0.521 210 Y N -0.178 120.125 120.300 0.005 0.000 2.471 210 Y HA 0.278 4.832 4.550 0.007 0.000 0.286 210 Y C 1.787 177.650 175.900 -0.061 0.000 1.188 210 Y CA 0.441 58.507 58.100 -0.056 0.000 1.286 210 Y CB 0.207 38.715 38.460 0.081 0.000 1.072 210 Y HN 0.262 nan 8.280 nan 0.000 0.517 211 G N -1.005 107.806 108.800 0.018 0.000 2.205 211 G HA2 -0.097 3.867 3.960 0.007 0.000 0.180 211 G HA3 -0.097 3.867 3.960 0.007 0.000 0.180 211 G C 0.276 175.196 174.900 0.033 0.000 1.004 211 G CA -0.398 44.709 45.100 0.012 0.000 0.670 211 G HN 0.514 nan 8.290 nan 0.000 0.496 212 A N 0.759 123.614 122.820 0.058 0.000 2.477 212 A HA 0.625 4.949 4.320 0.007 0.000 0.246 212 A C 1.525 179.129 177.584 0.032 0.000 1.078 212 A CA 1.642 53.711 52.037 0.053 0.000 0.770 212 A CB 0.333 19.375 19.000 0.070 0.000 1.011 212 A HN 1.457 nan 8.150 nan 0.000 0.494 213 T N -1.158 113.411 114.554 0.026 0.000 2.990 213 T HA 0.300 4.655 4.350 0.007 0.000 0.250 213 T C -0.194 174.517 174.700 0.019 0.000 1.041 213 T CA 0.693 62.803 62.100 0.017 0.000 1.010 213 T CB -0.169 68.707 68.868 0.012 0.000 1.003 213 T HN 0.583 nan 8.240 nan 0.000 0.499 214 D N 0.441 120.856 120.400 0.024 0.000 2.857 214 D HA 0.547 5.191 4.640 0.007 0.000 0.227 214 D C -1.273 175.044 176.300 0.029 0.000 1.192 214 D CA -0.596 53.418 54.000 0.023 0.000 0.857 214 D CB 1.704 42.517 40.800 0.022 0.000 1.645 214 D HN 0.033 nan 8.370 nan 0.000 0.482 215 I N 1.699 122.283 120.570 0.025 0.000 2.404 215 I HA 0.427 4.602 4.170 0.007 0.000 0.293 215 I C -0.541 175.590 176.117 0.022 0.000 0.992 215 I CA -0.840 60.476 61.300 0.026 0.000 1.149 215 I CB 1.651 39.663 38.000 0.020 0.000 1.315 215 I HN 0.194 nan 8.210 nan 0.000 0.446 216 V N 6.433 126.364 119.914 0.029 0.000 2.376 216 V HA 0.324 4.448 4.120 0.007 0.000 0.287 216 V C 0.110 176.220 176.094 0.028 0.000 1.015 216 V CA -0.756 61.563 62.300 0.031 0.000 0.834 216 V CB 1.698 33.550 31.823 0.047 0.000 1.001 216 V HN 0.665 nan 8.190 nan 0.000 0.428 217 N N 3.829 122.524 118.700 -0.009 0.000 2.439 217 N HA 0.109 4.853 4.740 0.007 0.000 0.249 217 N C 0.974 176.440 175.510 -0.073 0.000 1.003 217 N CA -0.430 52.571 53.050 -0.080 0.000 0.942 217 N CB 1.236 39.648 38.487 -0.125 0.000 1.115 217 N HN 0.732 nan 8.380 nan 0.000 0.505 218 Y N 3.443 123.755 120.300 0.020 0.000 2.446 218 Y HA -0.075 4.479 4.550 0.007 0.000 0.287 218 Y C 0.852 176.762 175.900 0.016 0.000 1.159 218 Y CA 1.137 59.248 58.100 0.018 0.000 1.297 218 Y CB -0.325 38.147 38.460 0.020 0.000 0.974 218 Y HN 0.372 nan 8.280 nan 0.000 0.557 219 K N 0.466 120.673 120.400 -0.322 0.000 2.546 219 K HA -0.005 4.319 4.320 0.007 0.000 0.198 219 K C -0.232 176.339 176.600 -0.047 0.000 1.028 219 K CA 0.573 56.756 56.287 -0.175 0.000 1.150 219 K CB 0.049 32.344 32.500 -0.341 0.000 0.876 219 K HN 0.378 nan 8.250 nan 0.000 0.508 220 D N -0.115 120.282 120.400 -0.004 0.000 2.527 220 D HA 0.155 4.799 4.640 0.007 0.000 0.224 220 D C 0.356 176.676 176.300 0.033 0.000 1.217 220 D CA 0.119 54.123 54.000 0.007 0.000 0.819 220 D CB 1.412 42.209 40.800 -0.006 0.000 1.061 220 D HN 0.251 nan 8.370 nan 0.000 0.515 221 G N 0.847 109.684 108.800 0.062 0.000 2.347 221 G HA2 0.040 4.004 3.960 0.007 0.000 0.477 221 G HA3 0.040 4.004 3.960 0.007 0.000 0.477 221 G C -3.002 171.945 174.900 0.079 0.000 1.349 221 G CA -1.206 43.931 45.100 0.061 0.000 1.000 221 G HN -0.209 nan 8.290 nan 0.000 0.605 222 P HA 0.264 nan 4.420 nan 0.000 0.264 222 P C 1.370 178.707 177.300 0.062 0.000 1.193 222 P CA -0.246 62.890 63.100 0.059 0.000 0.763 222 P CB 0.421 32.145 31.700 0.039 0.000 0.810 223 I N 2.872 123.485 120.570 0.072 0.000 2.151 223 I HA -0.298 3.876 4.170 0.007 0.000 0.243 223 I C 2.199 178.347 176.117 0.052 0.000 1.080 223 I CA 1.520 62.862 61.300 0.070 0.000 1.339 223 I CB -0.555 37.491 38.000 0.077 0.000 1.039 223 I HN 0.488 nan 8.210 nan 0.000 0.409 224 E N 1.304 121.531 120.200 0.044 0.000 2.085 224 E HA -0.240 4.114 4.350 0.007 0.000 0.194 224 E C 2.118 178.739 176.600 0.035 0.000 0.994 224 E CA 1.976 58.399 56.400 0.038 0.000 0.801 224 E CB -0.832 28.888 29.700 0.034 0.000 0.743 224 E HN 0.622 nan 8.360 nan 0.000 0.453 225 S N 0.855 116.576 115.700 0.034 0.000 2.387 225 S HA -0.153 4.321 4.470 0.007 0.000 0.226 225 S C 2.121 176.739 174.600 0.030 0.000 1.026 225 S CA 0.853 59.070 58.200 0.030 0.000 0.972 225 S CB -0.293 62.923 63.200 0.028 0.000 0.814 225 S HN 0.254 nan 8.310 nan 0.000 0.477 226 Q N 0.341 120.162 119.800 0.035 0.000 2.046 226 Q HA 0.003 4.347 4.340 0.007 0.000 0.200 226 Q C 2.092 178.110 176.000 0.031 0.000 0.975 226 Q CA 1.473 57.295 55.803 0.033 0.000 0.836 226 Q CB -0.398 28.363 28.738 0.038 0.000 0.896 226 Q HN 0.506 nan 8.270 nan 0.000 0.428 227 I N 0.217 120.808 120.570 0.035 0.000 2.252 227 I HA -0.262 3.912 4.170 0.007 0.000 0.245 227 I C 2.149 178.283 176.117 0.028 0.000 1.102 227 I CA 1.198 62.518 61.300 0.033 0.000 1.385 227 I CB -0.362 37.660 38.000 0.037 0.000 1.064 227 I HN 0.251 nan 8.210 nan 0.000 0.414 228 M N 0.020 119.637 119.600 0.028 0.000 2.108 228 M HA -0.212 4.272 4.480 0.007 0.000 0.261 228 M C 2.036 178.348 176.300 0.021 0.000 1.066 228 M CA 1.618 56.933 55.300 0.024 0.000 1.107 228 M CB -1.524 31.090 32.600 0.024 0.000 1.356 228 M HN 0.331 nan 8.290 nan 0.000 0.406 229 N N 0.638 119.350 118.700 0.021 0.000 2.028 229 N HA -0.080 4.665 4.740 0.007 0.000 0.194 229 N C 1.968 177.487 175.510 0.016 0.000 1.050 229 N CA 1.202 54.263 53.050 0.017 0.000 0.848 229 N CB -0.626 37.872 38.487 0.017 0.000 1.038 229 N HN 0.352 nan 8.380 nan 0.000 0.423 230 L N 0.844 122.078 121.223 0.018 0.000 2.151 230 L HA -0.188 4.156 4.340 0.007 0.000 0.215 230 L C 1.638 178.517 176.870 0.016 0.000 1.084 230 L CA 1.606 56.456 54.840 0.017 0.000 0.764 230 L CB -0.928 41.143 42.059 0.020 0.000 0.891 230 L HN 0.368 nan 8.230 nan 0.000 0.435 231 T N -4.882 109.682 114.554 0.017 0.000 3.251 231 T HA 0.237 4.591 4.350 0.007 0.000 0.259 231 T C 0.507 175.215 174.700 0.013 0.000 0.998 231 T CA -0.345 61.764 62.100 0.016 0.000 0.905 231 T CB 0.325 69.204 68.868 0.018 0.000 1.067 231 T HN 0.139 nan 8.240 nan 0.000 0.569 232 E N 0.554 120.761 120.200 0.012 0.000 2.604 232 E HA -0.201 4.154 4.350 0.007 0.000 0.255 232 E C 1.266 177.873 176.600 0.011 0.000 1.164 232 E CA 1.261 57.667 56.400 0.010 0.000 0.737 232 E CB -1.776 27.929 29.700 0.008 0.000 1.317 232 E HN 1.051 nan 8.360 nan 0.000 0.417 233 G N -1.195 107.613 108.800 0.014 0.000 2.162 233 G HA2 -0.452 3.512 3.960 0.007 0.000 0.260 233 G HA3 -0.452 3.512 3.960 0.007 0.000 0.260 233 G C 0.944 175.853 174.900 0.015 0.000 0.976 233 G CA 0.787 45.895 45.100 0.015 0.000 0.655 233 G HN 0.425 nan 8.290 nan 0.000 0.533 234 K N 0.328 120.736 120.400 0.014 0.000 2.167 234 K HA 0.366 4.690 4.320 0.007 0.000 0.203 234 K C 1.597 178.207 176.600 0.017 0.000 1.052 234 K CA 0.690 56.985 56.287 0.013 0.000 0.956 234 K CB -0.040 32.466 32.500 0.011 0.000 0.735 234 K HN 1.592 nan 8.250 nan 0.000 0.451 235 G N 1.165 109.978 108.800 0.021 0.000 2.756 235 G HA2 -0.210 3.755 3.960 0.007 0.000 0.678 235 G HA3 -0.210 3.755 3.960 0.007 0.000 0.678 235 G C -0.288 174.628 174.900 0.026 0.000 1.349 235 G CA -0.443 44.673 45.100 0.026 0.000 0.847 235 G HN 0.217 nan 8.290 nan 0.000 0.548 236 V N -2.316 117.616 119.914 0.031 0.000 2.837 236 V HA 0.716 4.840 4.120 0.007 0.000 0.310 236 V C 0.981 177.093 176.094 0.030 0.000 1.059 236 V CA 0.394 62.711 62.300 0.030 0.000 1.004 236 V CB 1.871 33.715 31.823 0.034 0.000 1.045 236 V HN 0.701 nan 8.190 nan 0.000 0.465 237 D N 1.688 122.104 120.400 0.026 0.000 2.317 237 D HA 0.330 4.974 4.640 0.007 0.000 0.211 237 D C 0.642 176.961 176.300 0.031 0.000 0.966 237 D CA 1.656 55.671 54.000 0.025 0.000 0.876 237 D CB 0.905 41.715 40.800 0.018 0.000 0.927 237 D HN 0.963 nan 8.370 nan 0.000 0.519 238 A N -0.121 122.719 122.820 0.034 0.000 2.605 238 A HA 0.665 4.989 4.320 0.007 0.000 0.294 238 A C -1.702 175.907 177.584 0.043 0.000 1.062 238 A CA -0.400 51.660 52.037 0.039 0.000 0.682 238 A CB 1.687 20.705 19.000 0.030 0.000 1.278 238 A HN 0.009 nan 8.150 nan 0.000 0.410 239 A N 1.554 124.404 122.820 0.050 0.000 2.357 239 A HA 0.710 5.034 4.320 0.007 0.000 0.295 239 A C -0.883 176.735 177.584 0.056 0.000 1.121 239 A CA -0.246 51.823 52.037 0.054 0.000 0.742 239 A CB 0.395 19.431 19.000 0.060 0.000 1.181 239 A HN 0.775 nan 8.150 nan 0.000 0.454 240 I N 3.526 124.128 120.570 0.053 0.000 2.321 240 I HA 0.305 4.479 4.170 0.007 0.000 0.291 240 I C -0.394 175.760 176.117 0.062 0.000 0.998 240 I CA -0.277 61.056 61.300 0.054 0.000 1.227 240 I CB 1.338 39.366 38.000 0.047 0.000 1.368 240 I HN 0.503 nan 8.210 nan 0.000 0.466 241 I N 6.103 126.719 120.570 0.075 0.000 2.315 241 I HA 0.317 4.492 4.170 0.007 0.000 0.291 241 I C 0.759 176.900 176.117 0.040 0.000 1.006 241 I CA 0.053 61.402 61.300 0.082 0.000 1.265 241 I CB 1.490 39.583 38.000 0.156 0.000 1.387 241 I HN 0.711 nan 8.210 nan 0.000 0.475 242 A N 5.039 127.869 122.820 0.016 0.000 2.609 242 A HA 0.723 5.047 4.320 0.007 0.000 0.286 242 A C 0.438 177.996 177.584 -0.044 0.000 1.138 242 A CA -0.026 52.003 52.037 -0.013 0.000 0.960 242 A CB 0.370 19.375 19.000 0.009 0.000 1.208 242 A HN 0.853 nan 8.150 nan 0.000 0.541 243 G N -2.299 106.463 108.800 -0.063 0.000 2.338 243 G HA2 0.660 4.624 3.960 0.007 0.000 0.295 243 G HA3 0.660 4.624 3.960 0.007 0.000 0.295 243 G C -0.083 174.789 174.900 -0.046 0.000 1.461 243 G CA 0.342 45.399 45.100 -0.072 0.000 0.817 243 G HN 2.043 nan 8.290 nan 0.000 0.556 244 G N -0.332 108.447 108.800 -0.036 0.000 2.498 244 G HA2 0.316 4.280 3.960 0.007 0.000 0.651 244 G HA3 0.316 4.280 3.960 0.007 0.000 0.651 244 G C -0.847 174.092 174.900 0.065 0.000 1.284 244 G CA 0.130 45.243 45.100 0.023 0.000 0.950 244 G HN 1.224 nan 8.290 nan 0.000 0.511 245 N N -0.363 118.417 118.700 0.133 0.000 2.531 245 N HA 0.672 5.416 4.740 0.007 0.000 0.290 245 N C 1.867 177.537 175.510 0.268 0.000 1.257 245 N CA 0.525 53.715 53.050 0.233 0.000 0.863 245 N CB 1.724 40.263 38.487 0.087 0.000 1.320 245 N HN 1.613 nan 8.380 nan 0.000 0.538 246 A N 1.223 124.139 122.820 0.159 0.000 1.888 246 A HA -0.344 3.980 4.320 0.007 0.000 0.249 246 A C 1.429 178.945 177.584 -0.113 0.000 2.120 246 A CA 2.772 54.721 52.037 -0.146 0.000 0.772 246 A CB -1.287 17.634 19.000 -0.132 0.000 0.844 246 A HN 0.863 nan 8.150 nan 0.000 0.525 247 D N -0.884 119.493 120.400 -0.039 0.000 2.149 247 D HA -0.187 4.458 4.640 0.007 0.000 0.194 247 D C 1.674 177.967 176.300 -0.012 0.000 1.001 247 D CA 1.652 55.630 54.000 -0.037 0.000 0.849 247 D CB -0.534 40.249 40.800 -0.029 0.000 0.939 247 D HN 0.497 nan 8.370 nan 0.000 0.449 248 I N 0.847 121.447 120.570 0.049 0.000 2.381 248 I HA -0.262 3.913 4.170 0.007 0.000 0.255 248 I C 2.076 178.227 176.117 0.057 0.000 1.140 248 I CA 0.908 62.256 61.300 0.080 0.000 1.404 248 I CB -0.125 37.973 38.000 0.163 0.000 1.075 248 I HN -0.049 nan 8.210 nan 0.000 0.433 249 M N -0.377 119.220 119.600 -0.004 0.000 2.175 249 M HA -0.112 4.372 4.480 0.007 0.000 0.264 249 M C 2.323 178.585 176.300 -0.065 0.000 1.063 249 M CA 1.824 57.084 55.300 -0.067 0.000 1.119 249 M CB -1.207 31.262 32.600 -0.218 0.000 1.377 249 M HN 0.392 nan 8.290 nan 0.000 0.415 250 A N -0.841 121.941 122.820 -0.063 0.000 1.897 250 A HA -0.115 4.209 4.320 0.007 0.000 0.215 250 A C 2.198 179.778 177.584 -0.008 0.000 1.181 250 A CA 2.073 54.081 52.037 -0.048 0.000 0.620 250 A CB -1.027 17.944 19.000 -0.048 0.000 0.821 250 A HN 0.456 nan 8.150 nan 0.000 0.443 251 T N 0.506 115.063 114.554 0.005 0.000 2.684 251 T HA -0.082 4.272 4.350 0.007 0.000 0.267 251 T C 2.244 176.966 174.700 0.037 0.000 1.036 251 T CA 1.761 63.875 62.100 0.024 0.000 1.148 251 T CB -0.553 68.334 68.868 0.032 0.000 0.863 251 T HN 0.608 nan 8.240 nan 0.000 0.436 252 A N 1.184 124.028 122.820 0.040 0.000 1.849 252 A HA -0.128 4.196 4.320 0.007 0.000 0.217 252 A C 2.583 180.203 177.584 0.061 0.000 1.202 252 A CA 1.971 54.039 52.037 0.052 0.000 0.629 252 A CB -1.268 17.765 19.000 0.055 0.000 0.834 252 A HN 0.347 nan 8.150 nan 0.000 0.447 253 V N 0.167 120.114 119.914 0.055 0.000 2.469 253 V HA -0.285 3.840 4.120 0.007 0.000 0.251 253 V C 2.348 178.503 176.094 0.101 0.000 1.064 253 V CA 2.405 64.766 62.300 0.100 0.000 1.066 253 V CB -0.744 31.123 31.823 0.073 0.000 0.667 253 V HN 0.554 nan 8.190 nan 0.000 0.461 254 K N 0.063 120.502 120.400 0.066 0.000 2.296 254 K HA 0.092 4.416 4.320 0.007 0.000 0.200 254 K C 1.902 178.535 176.600 0.055 0.000 1.048 254 K CA 1.334 57.656 56.287 0.059 0.000 0.966 254 K CB -0.041 32.485 32.500 0.042 0.000 0.754 254 K HN 0.678 nan 8.250 nan 0.000 0.466 255 I N -2.511 118.092 120.570 0.055 0.000 3.645 255 I HA 0.081 4.255 4.170 0.007 0.000 0.300 255 I C 0.243 176.391 176.117 0.052 0.000 1.260 255 I CA -0.205 61.124 61.300 0.050 0.000 1.365 255 I CB 0.384 38.413 38.000 0.047 0.000 1.077 255 I HN -0.319 nan 8.210 nan 0.000 0.439 256 V N 4.394 124.346 119.914 0.063 0.000 2.498 256 V HA 0.161 4.286 4.120 0.007 0.000 0.279 256 V C 0.524 176.654 176.094 0.060 0.000 1.048 256 V CA -0.778 61.561 62.300 0.064 0.000 0.967 256 V CB 0.952 32.824 31.823 0.082 0.000 0.988 256 V HN 0.380 nan 8.190 nan 0.000 0.473 257 K N 5.102 125.528 120.400 0.045 0.000 2.180 257 K HA 0.352 4.676 4.320 0.007 0.000 0.251 257 K C -2.714 173.906 176.600 0.034 0.000 1.014 257 K CA -1.544 54.763 56.287 0.034 0.000 0.913 257 K CB -0.160 32.354 32.500 0.022 0.000 1.008 257 K HN 0.300 nan 8.250 nan 0.000 0.490 258 P HA 0.011 nan 4.420 nan 0.000 0.267 258 P C 0.294 177.601 177.300 0.012 0.000 1.205 258 P CA 1.005 64.113 63.100 0.013 0.000 0.765 258 P CB 0.670 32.366 31.700 -0.006 0.000 0.828 259 G N 1.979 110.802 108.800 0.037 0.000 2.157 259 G HA2 -0.135 3.829 3.960 0.007 0.000 0.239 259 G HA3 -0.135 3.829 3.960 0.007 0.000 0.239 259 G C 0.564 175.490 174.900 0.043 0.000 0.982 259 G CA -0.270 44.853 45.100 0.039 0.000 0.650 259 G HN 0.862 nan 8.290 nan 0.000 0.527 260 G N -1.148 107.682 108.800 0.051 0.000 2.557 260 G HA2 0.635 4.599 3.960 0.007 0.000 0.292 260 G HA3 0.635 4.599 3.960 0.007 0.000 0.292 260 G C -0.342 174.602 174.900 0.072 0.000 1.237 260 G CA 0.461 45.594 45.100 0.055 0.000 0.978 260 G HN 0.634 nan 8.290 nan 0.000 0.498 261 T N 0.268 114.862 114.554 0.067 0.000 2.841 261 T HA 0.405 4.760 4.350 0.007 0.000 0.285 261 T C -0.711 174.034 174.700 0.075 0.000 0.991 261 T CA -0.105 62.041 62.100 0.075 0.000 0.966 261 T CB 1.389 70.291 68.868 0.056 0.000 0.962 261 T HN 0.230 nan 8.240 nan 0.000 0.438 262 I N 3.247 123.872 120.570 0.092 0.000 2.306 262 I HA 0.506 4.681 4.170 0.007 0.000 0.288 262 I C 0.440 176.600 176.117 0.072 0.000 1.036 262 I CA -0.419 60.930 61.300 0.082 0.000 1.221 262 I CB 0.755 38.806 38.000 0.086 0.000 1.385 262 I HN 0.721 nan 8.210 nan 0.000 0.472 263 A N 5.248 128.104 122.820 0.060 0.000 2.249 263 A HA 0.621 4.945 4.320 0.007 0.000 0.314 263 A C -0.175 177.451 177.584 0.069 0.000 1.290 263 A CA -0.528 51.538 52.037 0.049 0.000 0.893 263 A CB 0.172 19.182 19.000 0.016 0.000 1.165 263 A HN 0.651 nan 8.150 nan 0.000 0.530 264 N N 1.430 120.187 118.700 0.095 0.000 2.400 264 N HA 0.450 5.194 4.740 0.007 0.000 0.288 264 N C -0.063 175.523 175.510 0.126 0.000 1.024 264 N CA -0.121 53.011 53.050 0.136 0.000 0.894 264 N CB 1.720 40.342 38.487 0.225 0.000 1.173 264 N HN 0.638 nan 8.380 nan 0.000 0.487 265 V N 0.121 120.091 119.914 0.093 0.000 3.261 265 V HA 0.455 4.580 4.120 0.007 0.000 0.330 265 V C -0.058 176.043 176.094 0.010 0.000 1.461 265 V CA -0.710 61.638 62.300 0.079 0.000 1.127 265 V CB -0.752 31.122 31.823 0.084 0.000 1.044 265 V HN 0.595 nan 8.190 nan 0.000 0.499 266 N N 0.968 119.638 118.700 -0.050 0.000 2.524 266 N HA 0.326 5.071 4.740 0.007 0.000 0.283 266 N C -1.053 174.301 175.510 -0.260 0.000 1.142 266 N CA -0.513 52.382 53.050 -0.258 0.000 0.984 266 N CB 1.105 39.247 38.487 -0.576 0.000 1.155 266 N HN 0.441 nan 8.380 nan 0.000 0.467 267 Y N 3.812 123.897 120.300 -0.360 0.000 2.595 267 Y HA 0.393 4.947 4.550 0.007 0.000 0.336 267 Y C -1.223 174.557 175.900 -0.199 0.000 0.996 267 Y CA -1.245 56.744 58.100 -0.184 0.000 1.260 267 Y CB -0.467 37.940 38.460 -0.089 0.000 1.108 267 Y HN 0.370 nan 8.280 nan 0.000 0.509 268 F N 3.493 123.314 119.950 -0.214 0.000 2.467 268 F HA 0.378 4.909 4.527 0.007 0.000 0.362 268 F C 1.298 176.845 175.800 -0.421 0.000 1.090 268 F CA 0.381 58.236 58.000 -0.241 0.000 1.202 268 F CB 1.237 40.152 39.000 -0.142 0.000 1.113 268 F HN 0.663 nan 8.300 nan 0.000 0.541 269 G N 1.587 110.267 108.800 -0.201 0.000 2.781 269 G HA2 0.062 4.027 3.960 0.007 0.000 0.208 269 G HA3 0.062 4.027 3.960 0.007 0.000 0.208 269 G C 0.270 175.101 174.900 -0.115 0.000 1.099 269 G CA -0.118 44.840 45.100 -0.238 0.000 0.776 269 G HN 0.376 nan 8.290 nan 0.000 0.532 270 E N 0.685 120.844 120.200 -0.069 0.000 2.283 270 E HA 0.507 4.861 4.350 0.007 0.000 0.271 270 E C 0.913 177.487 176.600 -0.042 0.000 1.031 270 E CA 0.391 56.761 56.400 -0.049 0.000 0.868 270 E CB 1.526 31.202 29.700 -0.040 0.000 1.094 270 E HN 0.388 nan 8.360 nan 0.000 0.401 271 G N 2.134 110.906 108.800 -0.046 0.000 2.645 271 G HA2 -0.258 3.706 3.960 0.007 0.000 0.239 271 G HA3 -0.258 3.706 3.960 0.007 0.000 0.239 271 G C 0.204 175.070 174.900 -0.057 0.000 1.331 271 G CA 0.169 45.237 45.100 -0.052 0.000 0.890 271 G HN 0.516 nan 8.290 nan 0.000 0.572 272 E N -1.457 118.704 120.200 -0.066 0.000 2.753 272 E HA 0.421 4.775 4.350 0.007 0.000 0.218 272 E C -0.412 176.136 176.600 -0.086 0.000 0.956 272 E CA 0.506 56.867 56.400 -0.066 0.000 1.244 272 E CB 1.101 30.771 29.700 -0.051 0.000 1.114 272 E HN 0.705 nan 8.360 nan 0.000 0.530 273 V N 1.919 121.769 119.914 -0.107 0.000 2.711 273 V HA 0.378 4.502 4.120 0.007 0.000 0.304 273 V C -0.371 175.615 176.094 -0.180 0.000 1.097 273 V CA -0.653 61.568 62.300 -0.131 0.000 0.906 273 V CB 2.256 34.014 31.823 -0.109 0.000 1.015 273 V HN 0.062 nan 8.190 nan 0.000 0.427 274 L N 6.049 127.130 121.223 -0.236 0.000 2.264 274 L HA 0.475 4.819 4.340 0.007 0.000 0.289 274 L C -2.274 174.434 176.870 -0.269 0.000 1.044 274 L CA -1.589 53.056 54.840 -0.326 0.000 0.807 274 L CB 1.560 43.337 42.059 -0.471 0.000 1.192 274 L HN 0.412 nan 8.230 nan 0.000 0.425 275 P HA 0.070 nan 4.420 nan 0.000 0.267 275 P C -0.917 176.246 177.300 -0.229 0.000 1.205 275 P CA -0.060 62.924 63.100 -0.194 0.000 0.765 275 P CB 0.796 32.409 31.700 -0.145 0.000 0.828 276 V N 5.813 125.579 119.914 -0.246 0.000 2.439 276 V HA 0.225 4.350 4.120 0.007 0.000 0.277 276 V C -2.104 173.857 176.094 -0.221 0.000 1.008 276 V CA -1.539 60.557 62.300 -0.339 0.000 0.846 276 V CB 1.494 32.955 31.823 -0.603 0.000 1.031 276 V HN 0.588 nan 8.190 nan 0.000 0.441 277 P HA 0.085 nan 4.420 nan 0.000 0.261 277 P C 0.813 178.152 177.300 0.066 0.000 1.203 277 P CA -0.216 62.872 63.100 -0.021 0.000 0.767 277 P CB 0.618 32.319 31.700 0.003 0.000 0.785 278 R N 2.391 122.936 120.500 0.074 0.000 2.120 278 R HA -0.121 4.223 4.340 0.007 0.000 0.234 278 R C 1.770 178.162 176.300 0.154 0.000 1.123 278 R CA 0.543 56.739 56.100 0.160 0.000 0.975 278 R CB -0.889 29.475 30.300 0.106 0.000 0.866 278 R HN 0.252 nan 8.270 nan 0.000 0.446 279 L N 2.417 123.698 121.223 0.097 0.000 1.961 279 L HA -0.157 4.187 4.340 0.007 0.000 0.210 279 L C 2.065 178.991 176.870 0.093 0.000 1.072 279 L CA 1.989 56.875 54.840 0.076 0.000 0.749 279 L CB -0.452 41.637 42.059 0.050 0.000 0.889 279 L HN 0.334 nan 8.230 nan 0.000 0.432 280 E N -2.071 118.193 120.200 0.106 0.000 2.511 280 E HA -0.219 4.135 4.350 0.007 0.000 0.196 280 E C 1.136 177.854 176.600 0.198 0.000 1.066 280 E CA 0.255 56.725 56.400 0.116 0.000 0.871 280 E CB -0.627 29.128 29.700 0.092 0.000 0.863 280 E HN 0.645 nan 8.360 nan 0.000 0.520 281 W N 1.537 122.838 121.300 0.001 0.000 3.102 281 W HA 0.390 5.054 4.660 0.006 0.000 0.401 281 W C 0.956 177.478 176.519 0.004 0.000 1.070 281 W CA 0.029 57.374 57.345 0.000 0.000 1.921 281 W CB 0.201 29.655 29.460 -0.010 0.000 1.118 281 W HN 0.216 nan 8.180 nan 0.000 0.647 282 G N 0.979 109.807 108.800 0.048 0.000 2.225 282 G HA2 -0.358 3.606 3.960 0.007 0.000 0.267 282 G HA3 -0.358 3.606 3.960 0.007 0.000 0.267 282 G C 0.800 175.681 174.900 -0.033 0.000 1.024 282 G CA 0.024 45.102 45.100 -0.037 0.000 0.784 282 G HN 0.646 nan 8.290 nan 0.000 0.507 283 C N -2.374 116.965 119.300 0.064 0.000 4.297 283 C HA 0.051 4.515 4.460 0.007 0.000 0.290 283 C C 2.276 177.301 174.990 0.059 0.000 1.444 283 C CA 1.470 60.538 59.018 0.084 0.000 1.982 283 C CB -1.696 26.067 27.740 0.038 0.000 1.276 283 C HN 2.765 nan 8.230 nan 0.000 0.797 284 G N -1.496 107.276 108.800 -0.046 0.000 2.167 284 G HA2 -0.176 3.789 3.960 0.007 0.000 0.194 284 G HA3 -0.176 3.789 3.960 0.007 0.000 0.194 284 G C 0.005 174.609 174.900 -0.492 0.000 1.027 284 G CA 0.352 45.240 45.100 -0.354 0.000 0.717 284 G HN 0.736 nan 8.290 nan 0.000 0.501 285 M N -0.956 118.370 119.600 -0.457 0.000 2.439 285 M HA 0.356 4.841 4.480 0.007 0.000 0.435 285 M C 1.556 177.737 176.300 -0.199 0.000 1.072 285 M CA 0.553 55.667 55.300 -0.310 0.000 0.953 285 M CB 0.941 33.457 32.600 -0.141 0.000 1.896 285 M HN 0.494 nan 8.290 nan 0.000 0.632 286 A N -0.701 121.937 122.820 -0.304 0.000 2.276 286 A HA 0.104 4.428 4.320 0.007 0.000 0.212 286 A C 0.525 178.077 177.584 -0.054 0.000 1.230 286 A CA 0.277 52.231 52.037 -0.138 0.000 0.844 286 A CB -0.876 18.046 19.000 -0.129 0.000 0.860 286 A HN 0.661 nan 8.150 nan 0.000 0.486 287 H N -0.576 118.318 119.070 -0.294 0.000 2.655 287 H HA -0.126 4.434 4.556 0.006 0.000 0.313 287 H C -0.435 174.815 175.328 -0.131 0.000 1.141 287 H CA 1.209 57.139 56.048 -0.196 0.000 1.138 287 H CB -1.104 28.590 29.762 -0.114 0.000 1.446 287 H HN 0.606 nan 8.280 nan 0.000 0.415 288 K N 1.582 121.916 120.400 -0.111 0.000 2.363 288 K HA 0.135 4.459 4.320 0.007 0.000 0.240 288 K C 0.358 177.094 176.600 0.227 0.000 1.169 288 K CA -0.192 56.144 56.287 0.081 0.000 1.131 288 K CB 0.629 33.234 32.500 0.174 0.000 1.771 288 K HN 0.093 nan 8.250 nan 0.000 0.380 289 T N 2.180 116.822 114.554 0.146 0.000 2.923 289 T HA -0.030 4.324 4.350 0.007 0.000 0.304 289 T C 0.516 175.331 174.700 0.192 0.000 1.044 289 T CA 0.506 62.708 62.100 0.170 0.000 1.141 289 T CB 0.281 69.212 68.868 0.105 0.000 1.023 289 T HN 0.303 nan 8.240 nan 0.000 0.533 290 I N 3.844 124.531 120.570 0.195 0.000 2.362 290 I HA 0.387 4.561 4.170 0.007 0.000 0.289 290 I C 0.405 176.574 176.117 0.087 0.000 0.994 290 I CA -0.702 60.670 61.300 0.121 0.000 1.158 290 I CB 1.379 39.413 38.000 0.058 0.000 1.315 290 I HN 0.433 nan 8.210 nan 0.000 0.451 291 K N 3.822 124.268 120.400 0.076 0.000 2.306 291 K HA 0.875 5.199 4.320 0.007 0.000 0.236 291 K C -0.310 176.339 176.600 0.082 0.000 1.013 291 K CA -1.000 55.331 56.287 0.074 0.000 0.857 291 K CB 2.458 34.993 32.500 0.059 0.000 1.214 291 K HN 0.791 nan 8.250 nan 0.000 0.449 292 G N 0.151 109.012 108.800 0.102 0.000 1.885 292 G HA2 0.462 4.426 3.960 0.007 0.000 0.309 292 G HA3 0.462 4.426 3.960 0.007 0.000 0.309 292 G C -1.115 173.888 174.900 0.170 0.000 1.751 292 G CA -0.535 44.645 45.100 0.133 0.000 0.949 292 G HN 0.718 nan 8.290 nan 0.000 0.564 293 G N 0.621 109.551 108.800 0.216 0.000 2.696 293 G HA2 0.697 4.661 3.960 0.007 0.000 0.295 293 G HA3 0.697 4.661 3.960 0.007 0.000 0.295 293 G C -0.678 174.354 174.900 0.220 0.000 1.398 293 G CA -0.919 44.344 45.100 0.271 0.000 0.920 293 G HN 1.213 nan 8.290 nan 0.000 0.492 294 L N 1.877 123.165 121.223 0.108 0.000 2.543 294 L HA 0.325 4.669 4.340 0.007 0.000 0.285 294 L C 1.359 178.089 176.870 -0.234 0.000 1.236 294 L CA -0.860 53.937 54.840 -0.071 0.000 0.871 294 L CB 0.041 42.032 42.059 -0.113 0.000 1.121 294 L HN 0.810 nan 8.230 nan 0.000 0.501 295 C N 6.011 125.159 119.300 -0.253 0.000 2.642 295 C HA 0.388 4.852 4.460 0.007 0.000 0.420 295 C C -1.883 172.899 174.990 -0.347 0.000 1.349 295 C CA -1.499 57.326 59.018 -0.322 0.000 1.821 295 C CB -0.384 27.239 27.740 -0.194 0.000 2.637 295 C HN 0.802 nan 8.230 nan 0.000 0.605 296 P HA 0.417 nan 4.420 nan 0.000 0.271 296 P C 0.272 177.626 177.300 0.091 0.000 1.218 296 P CA 0.809 63.851 63.100 -0.096 0.000 0.780 296 P CB 0.998 32.694 31.700 -0.007 0.000 0.901 297 G N -0.047 108.965 108.800 0.353 0.000 3.140 297 G HA2 0.755 4.719 3.960 0.007 0.000 0.271 297 G HA3 0.755 4.719 3.960 0.007 0.000 0.271 297 G C -0.354 174.688 174.900 0.237 0.000 1.370 297 G CA -0.631 44.594 45.100 0.209 0.000 1.014 297 G HN 0.804 nan 8.290 nan 0.000 0.541 298 G N -1.474 107.456 108.800 0.217 0.000 2.555 298 G HA2 -0.003 3.962 3.960 0.007 0.000 0.686 298 G HA3 -0.003 3.962 3.960 0.007 0.000 0.686 298 G C 0.624 175.583 174.900 0.098 0.000 1.275 298 G CA 0.485 45.749 45.100 0.273 0.000 0.871 298 G HN 0.880 nan 8.290 nan 0.000 0.603 299 R N -0.034 120.478 120.500 0.021 0.000 2.070 299 R HA -0.038 4.307 4.340 0.007 0.000 0.233 299 R C 2.755 179.050 176.300 -0.008 0.000 1.137 299 R CA 2.240 58.340 56.100 0.000 0.000 0.945 299 R CB -0.389 29.904 30.300 -0.012 0.000 0.845 299 R HN 0.760 nan 8.270 nan 0.000 0.430 300 L N 1.404 122.588 121.223 -0.065 0.000 1.990 300 L HA -0.205 4.139 4.340 0.007 0.000 0.213 300 L C 2.501 179.378 176.870 0.011 0.000 1.072 300 L CA 2.092 56.907 54.840 -0.042 0.000 0.755 300 L CB -0.778 41.226 42.059 -0.092 0.000 0.889 300 L HN 0.156 nan 8.230 nan 0.000 0.432 301 R N -0.864 119.650 120.500 0.023 0.000 2.091 301 R HA -0.173 4.171 4.340 0.007 0.000 0.238 301 R C 2.055 178.395 176.300 0.066 0.000 1.136 301 R CA 2.058 58.195 56.100 0.062 0.000 0.959 301 R CB -0.428 29.921 30.300 0.082 0.000 0.856 301 R HN 0.362 nan 8.270 nan 0.000 0.437 302 M N 0.443 120.076 119.600 0.055 0.000 2.175 302 M HA -0.064 4.420 4.480 0.007 0.000 0.264 302 M C 1.822 178.158 176.300 0.060 0.000 1.063 302 M CA 1.568 56.900 55.300 0.053 0.000 1.119 302 M CB -0.840 31.789 32.600 0.048 0.000 1.377 302 M HN 0.250 nan 8.290 nan 0.000 0.415 303 E N -0.335 119.899 120.200 0.056 0.000 2.106 303 E HA -0.179 4.175 4.350 0.007 0.000 0.192 303 E C 2.210 178.857 176.600 0.078 0.000 0.984 303 E CA 0.854 57.290 56.400 0.060 0.000 0.806 303 E CB -0.079 29.650 29.700 0.047 0.000 0.750 303 E HN 0.289 nan 8.360 nan 0.000 0.458 304 R N 0.916 121.468 120.500 0.086 0.000 2.070 304 R HA -0.072 4.272 4.340 0.007 0.000 0.233 304 R C 2.349 178.742 176.300 0.155 0.000 1.137 304 R CA 1.119 57.289 56.100 0.117 0.000 0.945 304 R CB -0.598 29.770 30.300 0.113 0.000 0.845 304 R HN 0.157 nan 8.270 nan 0.000 0.430 305 L N -0.055 121.259 121.223 0.151 0.000 2.131 305 L HA -0.155 4.189 4.340 0.007 0.000 0.210 305 L C 2.272 179.230 176.870 0.148 0.000 1.092 305 L CA 1.234 56.178 54.840 0.174 0.000 0.759 305 L CB -0.559 41.557 42.059 0.094 0.000 0.903 305 L HN 0.219 nan 8.230 nan 0.000 0.435 306 I N 0.060 120.696 120.570 0.111 0.000 2.208 306 I HA -0.313 3.862 4.170 0.007 0.000 0.245 306 I C 2.203 178.397 176.117 0.128 0.000 1.097 306 I CA 1.332 62.691 61.300 0.098 0.000 1.363 306 I CB -0.357 37.681 38.000 0.063 0.000 1.051 306 I HN 0.303 nan 8.210 nan 0.000 0.413 307 D N 0.760 121.249 120.400 0.149 0.000 2.144 307 D HA -0.131 4.513 4.640 0.007 0.000 0.199 307 D C 2.377 178.873 176.300 0.327 0.000 0.984 307 D CA 1.137 55.275 54.000 0.230 0.000 0.834 307 D CB -0.171 40.832 40.800 0.339 0.000 0.955 307 D HN 0.317 nan 8.370 nan 0.000 0.465 308 L N 0.544 121.938 121.223 0.284 0.000 2.042 308 L HA -0.175 4.170 4.340 0.007 0.000 0.210 308 L C 2.547 179.560 176.870 0.239 0.000 1.076 308 L CA 0.770 55.779 54.840 0.282 0.000 0.749 308 L CB -0.321 41.917 42.059 0.298 0.000 0.893 308 L HN -0.043 nan 8.230 nan 0.000 0.432 309 V N -1.079 118.953 119.914 0.196 0.000 2.407 309 V HA -0.258 3.866 4.120 0.007 0.000 0.245 309 V C 2.155 178.304 176.094 0.091 0.000 1.041 309 V CA 1.427 63.814 62.300 0.146 0.000 1.040 309 V CB -0.549 31.349 31.823 0.125 0.000 0.671 309 V HN 0.300 nan 8.190 nan 0.000 0.455 310 F N 0.294 120.181 119.950 -0.104 0.000 2.216 310 F HA -0.165 4.366 4.527 0.007 0.000 0.300 310 F C 1.508 177.074 175.800 -0.391 0.000 1.085 310 F CA 1.366 59.192 58.000 -0.290 0.000 1.326 310 F CB -0.083 38.630 39.000 -0.477 0.000 1.027 310 F HN 0.241 nan 8.300 nan 0.000 0.497 311 Y N 0.770 121.137 120.300 0.112 0.000 2.811 311 Y HA 0.277 4.831 4.550 0.007 0.000 0.330 311 Y C 0.564 176.469 175.900 0.009 0.000 1.081 311 Y CA -1.113 57.001 58.100 0.024 0.000 1.408 311 Y CB -0.862 37.661 38.460 0.106 0.000 1.235 311 Y HN -0.121 nan 8.280 nan 0.000 0.529 312 K N -0.791 119.643 120.400 0.056 0.000 2.938 312 K HA -0.302 4.022 4.320 0.007 0.000 0.250 312 K C 1.272 177.932 176.600 0.101 0.000 0.939 312 K CA 0.559 56.883 56.287 0.063 0.000 0.694 312 K CB -0.994 31.521 32.500 0.026 0.000 1.267 312 K HN 0.323 nan 8.250 nan 0.000 0.483 313 R N -0.044 120.544 120.500 0.146 0.000 2.193 313 R HA 0.085 4.429 4.340 0.007 0.000 0.213 313 R C 0.294 176.677 176.300 0.138 0.000 1.055 313 R CA 1.063 57.242 56.100 0.133 0.000 0.995 313 R CB 0.623 31.019 30.300 0.159 0.000 0.893 313 R HN 0.296 nan 8.270 nan 0.000 0.459 314 V N -3.198 116.824 119.914 0.181 0.000 3.167 314 V HA 0.437 4.562 4.120 0.007 0.000 0.293 314 V C -2.014 174.227 176.094 0.244 0.000 1.379 314 V CA -1.367 61.080 62.300 0.244 0.000 1.019 314 V CB 2.216 34.249 31.823 0.350 0.000 1.115 314 V HN -0.048 nan 8.190 nan 0.000 0.442 315 D N 2.522 123.117 120.400 0.326 0.000 2.575 315 D HA 0.671 5.315 4.640 0.007 0.000 0.250 315 D C -2.208 174.319 176.300 0.378 0.000 1.279 315 D CA -1.672 52.499 54.000 0.285 0.000 0.925 315 D CB 2.854 43.802 40.800 0.247 0.000 1.261 315 D HN 0.352 nan 8.370 nan 0.000 0.567 316 P HA -0.028 nan 4.420 nan 0.000 0.226 316 P C 1.199 178.587 177.300 0.147 0.000 1.153 316 P CA 0.354 63.550 63.100 0.161 0.000 0.777 316 P CB 0.357 32.084 31.700 0.045 0.000 0.794 317 S N 0.558 116.326 115.700 0.114 0.000 2.390 317 S HA -0.256 4.219 4.470 0.007 0.000 0.234 317 S C 1.636 176.242 174.600 0.010 0.000 1.063 317 S CA 1.825 60.048 58.200 0.039 0.000 1.108 317 S CB -0.803 62.403 63.200 0.011 0.000 0.975 317 S HN 0.205 nan 8.310 nan 0.000 0.442 318 K N 1.222 121.633 120.400 0.018 0.000 2.519 318 K HA 0.142 4.467 4.320 0.007 0.000 0.196 318 K C 1.582 178.214 176.600 0.053 0.000 1.041 318 K CA 0.432 56.685 56.287 -0.056 0.000 0.954 318 K CB -0.425 31.904 32.500 -0.285 0.000 0.774 318 K HN 0.388 nan 8.250 nan 0.000 0.480 319 L N -0.185 121.100 121.223 0.102 0.000 2.131 319 L HA -0.004 4.340 4.340 0.007 0.000 0.206 319 L C 0.270 177.142 176.870 0.003 0.000 1.087 319 L CA 0.162 55.037 54.840 0.059 0.000 0.767 319 L CB -0.063 42.010 42.059 0.024 0.000 0.917 319 L HN -0.163 nan 8.230 nan 0.000 0.441 320 V N 0.923 120.826 119.914 -0.019 0.000 2.421 320 V HA -0.013 4.112 4.120 0.007 0.000 0.271 320 V C 1.328 177.366 176.094 -0.094 0.000 1.031 320 V CA 0.766 63.032 62.300 -0.055 0.000 1.032 320 V CB 0.642 32.427 31.823 -0.064 0.000 1.009 320 V HN 0.440 nan 8.190 nan 0.000 0.477 321 T N 0.650 115.136 114.554 -0.113 0.000 2.969 321 T HA 0.210 4.564 4.350 0.007 0.000 0.250 321 T C 0.446 174.872 174.700 -0.456 0.000 1.021 321 T CA 0.128 62.086 62.100 -0.238 0.000 1.003 321 T CB 0.070 68.807 68.868 -0.218 0.000 1.040 321 T HN 0.630 nan 8.240 nan 0.000 0.492 322 H N -0.104 118.828 119.070 -0.229 0.000 2.622 322 H HA 0.779 5.339 4.556 0.007 0.000 0.363 322 H C -1.200 173.786 175.328 -0.570 0.000 1.151 322 H CA -0.737 55.059 56.048 -0.420 0.000 1.184 322 H CB 2.289 31.720 29.762 -0.553 0.000 1.643 322 H HN 0.050 nan 8.280 nan 0.000 0.531 323 V N 3.259 122.843 119.914 -0.551 0.000 2.760 323 V HA 0.438 4.562 4.120 0.007 0.000 0.309 323 V C -1.212 174.629 176.094 -0.422 0.000 1.077 323 V CA -0.772 61.258 62.300 -0.451 0.000 0.910 323 V CB 1.318 33.027 31.823 -0.190 0.000 1.008 323 V HN 0.510 nan 8.190 nan 0.000 0.424 324 F N 1.830 121.772 119.950 -0.014 0.000 2.620 324 F HA 0.741 5.272 4.527 0.007 0.000 0.320 324 F C 0.220 175.993 175.800 -0.046 0.000 1.069 324 F CA -1.326 56.657 58.000 -0.028 0.000 0.953 324 F CB 1.982 40.956 39.000 -0.043 0.000 1.322 324 F HN 0.247 nan 8.300 nan 0.000 0.479 325 R N -0.255 120.346 120.500 0.168 0.000 2.778 325 R HA 0.678 5.023 4.340 0.007 0.000 0.277 325 R C -0.351 175.964 176.300 0.025 0.000 0.977 325 R CA -0.619 55.516 56.100 0.059 0.000 0.950 325 R CB 1.823 32.148 30.300 0.042 0.000 1.165 325 R HN 0.950 nan 8.270 nan 0.000 0.474 326 G N 1.262 110.054 108.800 -0.015 0.000 2.880 326 G HA2 -0.292 3.672 3.960 0.007 0.000 0.686 326 G HA3 -0.292 3.672 3.960 0.007 0.000 0.686 326 G C 0.326 175.229 174.900 0.005 0.000 1.505 326 G CA -0.366 44.732 45.100 -0.003 0.000 1.057 326 G HN 0.590 nan 8.290 nan 0.000 0.599 327 F N 0.589 120.569 119.950 0.050 0.000 2.063 327 F HA -0.223 4.308 4.527 0.007 0.000 0.298 327 F C 2.710 178.663 175.800 0.254 0.000 1.105 327 F CA 2.421 60.542 58.000 0.201 0.000 1.215 327 F CB -0.254 38.888 39.000 0.236 0.000 0.972 327 F HN 0.606 nan 8.300 nan 0.000 0.483 328 D N -0.145 120.363 120.400 0.179 0.000 2.191 328 D HA -0.242 4.402 4.640 0.007 0.000 0.195 328 D C 1.565 177.938 176.300 0.122 0.000 1.003 328 D CA 1.762 55.802 54.000 0.066 0.000 0.867 328 D CB -0.752 40.007 40.800 -0.068 0.000 0.926 328 D HN 0.535 nan 8.370 nan 0.000 0.450 329 N N 0.064 118.787 118.700 0.038 0.000 2.463 329 N HA 0.044 4.788 4.740 0.007 0.000 0.181 329 N C 1.906 177.360 175.510 -0.093 0.000 1.078 329 N CA -0.197 52.813 53.050 -0.067 0.000 0.902 329 N CB 0.218 38.664 38.487 -0.069 0.000 0.970 329 N HN 0.153 nan 8.380 nan 0.000 0.451 330 I N 1.202 121.704 120.570 -0.113 0.000 2.399 330 I HA -0.285 3.889 4.170 0.007 0.000 0.254 330 I C 2.485 178.222 176.117 -0.633 0.000 1.146 330 I CA 1.279 62.320 61.300 -0.432 0.000 1.412 330 I CB -0.158 37.491 38.000 -0.586 0.000 1.076 330 I HN 0.318 nan 8.210 nan 0.000 0.432 331 E N 1.486 121.360 120.200 -0.544 0.000 2.086 331 E HA -0.227 4.128 4.350 0.007 0.000 0.190 331 E C 2.242 178.706 176.600 -0.227 0.000 0.975 331 E CA 0.690 56.672 56.400 -0.696 0.000 0.813 331 E CB 0.072 29.578 29.700 -0.324 0.000 0.768 331 E HN 0.308 nan 8.360 nan 0.000 0.457 332 K N 0.346 120.646 120.400 -0.166 0.000 2.057 332 K HA -0.141 4.184 4.320 0.007 0.000 0.207 332 K C 2.028 178.552 176.600 -0.127 0.000 1.049 332 K CA 1.296 57.478 56.287 -0.175 0.000 0.931 332 K CB -0.189 32.112 32.500 -0.331 0.000 0.714 332 K HN 0.171 nan 8.250 nan 0.000 0.440 333 A N 0.666 123.453 122.820 -0.056 0.000 1.898 333 A HA -0.151 4.173 4.320 0.007 0.000 0.216 333 A C 1.997 179.587 177.584 0.010 0.000 1.181 333 A CA 1.315 53.402 52.037 0.084 0.000 0.620 333 A CB -0.828 18.242 19.000 0.117 0.000 0.819 333 A HN 0.517 nan 8.150 nan 0.000 0.442 334 F N 0.388 120.221 119.950 -0.194 0.000 2.095 334 F HA -0.207 4.324 4.527 0.007 0.000 0.298 334 F C 2.217 177.995 175.800 -0.037 0.000 1.104 334 F CA 2.029 59.972 58.000 -0.095 0.000 1.232 334 F CB -0.251 38.665 39.000 -0.139 0.000 0.987 334 F HN 0.100 nan 8.300 nan 0.000 0.475 335 M N -0.336 119.148 119.600 -0.194 0.000 2.213 335 M HA -0.141 4.343 4.480 0.007 0.000 0.263 335 M C 2.245 178.382 176.300 -0.271 0.000 1.062 335 M CA 1.023 56.149 55.300 -0.289 0.000 1.105 335 M CB -1.532 31.009 32.600 -0.098 0.000 1.385 335 M HN 0.331 nan 8.290 nan 0.000 0.417 336 L N 0.462 121.574 121.223 -0.185 0.000 2.187 336 L HA -0.155 4.190 4.340 0.007 0.000 0.213 336 L C 2.141 178.904 176.870 -0.179 0.000 1.100 336 L CA 1.621 56.363 54.840 -0.163 0.000 0.765 336 L CB -0.441 41.542 42.059 -0.126 0.000 0.904 336 L HN 0.219 nan 8.230 nan 0.000 0.437 337 M N -1.284 118.183 119.600 -0.222 0.000 2.447 337 M HA -0.114 4.371 4.480 0.007 0.000 0.264 337 M C 2.116 178.268 176.300 -0.247 0.000 1.095 337 M CA 0.953 56.131 55.300 -0.204 0.000 1.125 337 M CB -0.554 31.937 32.600 -0.181 0.000 1.389 337 M HN 0.313 nan 8.290 nan 0.000 0.459 338 K N 1.138 121.322 120.400 -0.361 0.000 2.103 338 K HA -0.103 4.221 4.320 0.007 0.000 0.204 338 K C -0.044 176.420 176.600 -0.226 0.000 1.052 338 K CA 1.140 57.209 56.287 -0.363 0.000 0.945 338 K CB 0.218 32.377 32.500 -0.569 0.000 0.722 338 K HN 0.317 nan 8.250 nan 0.000 0.443 339 D N 1.271 121.558 120.400 -0.189 0.000 2.551 339 D HA 0.071 4.715 4.640 0.007 0.000 0.294 339 D C -1.122 175.127 176.300 -0.084 0.000 1.201 339 D CA -0.400 53.529 54.000 -0.119 0.000 0.941 339 D CB 0.489 41.223 40.800 -0.109 0.000 0.995 339 D HN -0.037 nan 8.370 nan 0.000 0.502 340 K N 2.035 122.395 120.400 -0.067 0.000 2.320 340 K HA 0.035 4.359 4.320 0.007 0.000 0.269 340 K C -2.123 174.470 176.600 -0.012 0.000 1.182 340 K CA -0.574 55.691 56.287 -0.037 0.000 1.190 340 K CB -0.158 32.332 32.500 -0.018 0.000 0.850 340 K HN 0.239 nan 8.250 nan 0.000 0.467 341 P HA 0.011 nan 4.420 nan 0.000 0.272 341 P C 0.361 177.683 177.300 0.038 0.000 1.240 341 P CA -0.413 62.701 63.100 0.023 0.000 0.791 341 P CB 0.633 32.363 31.700 0.050 0.000 0.978 342 K N 1.308 121.728 120.400 0.033 0.000 2.515 342 K HA -0.078 4.246 4.320 0.007 0.000 0.196 342 K C 0.687 177.306 176.600 0.032 0.000 1.038 342 K CA 1.098 57.401 56.287 0.028 0.000 0.967 342 K CB -0.419 32.092 32.500 0.017 0.000 0.780 342 K HN 0.604 nan 8.250 nan 0.000 0.483 343 D N -0.632 119.800 120.400 0.053 0.000 2.431 343 D HA -0.008 4.636 4.640 0.007 0.000 0.213 343 D C 0.324 176.667 176.300 0.071 0.000 1.130 343 D CA -0.385 53.637 54.000 0.038 0.000 0.834 343 D CB -0.063 40.748 40.800 0.018 0.000 0.985 343 D HN -0.055 nan 8.370 nan 0.000 0.504 344 L N 0.740 122.044 121.223 0.135 0.000 2.325 344 L HA 0.425 4.769 4.340 0.007 0.000 0.279 344 L C 0.317 177.237 176.870 0.084 0.000 1.054 344 L CA -0.326 54.627 54.840 0.188 0.000 0.804 344 L CB 1.441 43.600 42.059 0.168 0.000 1.200 344 L HN -0.097 nan 8.230 nan 0.000 0.436 345 I N 1.268 121.883 120.570 0.075 0.000 3.669 345 I HA 0.286 4.461 4.170 0.007 0.000 0.255 345 I C -0.390 175.743 176.117 0.027 0.000 1.144 345 I CA -0.258 61.064 61.300 0.038 0.000 1.447 345 I CB 0.489 38.506 38.000 0.028 0.000 1.622 345 I HN 0.454 nan 8.210 nan 0.000 0.435 346 K N 2.391 122.809 120.400 0.030 0.000 2.619 346 K HA 0.373 4.698 4.320 0.007 0.000 0.251 346 K C -2.847 173.755 176.600 0.002 0.000 0.987 346 K CA -1.889 54.401 56.287 0.006 0.000 0.844 346 K CB 2.032 34.524 32.500 -0.014 0.000 1.237 346 K HN -0.176 nan 8.250 nan 0.000 0.447 347 P HA 0.328 nan 4.420 nan 0.000 0.288 347 P C -0.915 176.324 177.300 -0.101 0.000 1.267 347 P CA -0.683 62.368 63.100 -0.082 0.000 0.815 347 P CB 1.490 33.134 31.700 -0.094 0.000 0.989 348 V N 1.203 121.013 119.914 -0.173 0.000 2.709 348 V HA 0.535 4.659 4.120 0.007 0.000 0.308 348 V C -0.721 175.290 176.094 -0.139 0.000 1.062 348 V CA -1.107 61.123 62.300 -0.117 0.000 0.901 348 V CB 1.907 33.677 31.823 -0.088 0.000 1.003 348 V HN 0.356 nan 8.190 nan 0.000 0.425 349 V N 6.447 126.315 119.914 -0.075 0.000 2.328 349 V HA 0.534 4.658 4.120 0.007 0.000 0.278 349 V C -0.083 175.970 176.094 -0.068 0.000 1.021 349 V CA -0.405 61.873 62.300 -0.036 0.000 0.838 349 V CB 0.766 32.569 31.823 -0.034 0.000 0.999 349 V HN 0.806 nan 8.190 nan 0.000 0.447 350 I N 6.167 126.709 120.570 -0.047 0.000 2.764 350 I HA 0.268 4.442 4.170 0.007 0.000 0.294 350 I C 1.054 177.134 176.117 -0.061 0.000 1.045 350 I CA -0.286 60.985 61.300 -0.049 0.000 1.340 350 I CB 1.133 39.114 38.000 -0.030 0.000 1.436 350 I HN 0.689 nan 8.210 nan 0.000 0.567 351 L N 2.805 123.993 121.223 -0.059 0.000 3.660 351 L HA -0.324 4.021 4.340 0.007 0.000 0.440 351 L C 0.906 177.686 176.870 -0.150 0.000 1.262 351 L CA 0.513 55.314 54.840 -0.065 0.000 0.837 351 L CB -1.747 40.294 42.059 -0.030 0.000 1.689 351 L HN 1.048 nan 8.230 nan 0.000 0.890 352 A N 0.000 122.690 122.820 -0.217 0.000 2.254 352 A HA 0.000 4.324 4.320 0.007 0.000 0.244 352 A CA 0.000 51.746 52.037 -0.484 0.000 0.836 352 A CB 0.000 18.694 19.000 -0.510 0.000 0.831 352 A HN 0.000 nan 8.150 nan 0.000 0.486