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 3boo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFVNKQFNY KDPVNGVDIA YIKIPNVGQM QPVKAFKIHN KIWVIPERDT DATA SEQUENCE FTNPEEGDLN PXXXXXXVPV SYYDSTYLST DNEKDNYLKG VTKLFERIYS DATA SEQUENCE TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DGSYRSEELN DATA SEQUENCE LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DFTFGFEESL DATA SEQUENCE EVDTNPLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN RVFKVNTNAY DATA SEQUENCE YEMSGLEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF KDIASTLNKA DATA SEQUENCE KSIVGTTASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK LYKMLTEIYT DATA SEQUENCE EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF NLRNTNLAAN DATA SEQUENCE FNGQNTEINN MNFTKLKNFT GLFEF 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 0.000 176.487 176.300 0.311 0.000 1.140 1 M CA 0.000 55.424 55.300 0.207 0.000 0.988 1 M CB 0.000 32.736 32.600 0.226 0.000 1.302 2 Q N 2.908 122.835 119.800 0.211 0.000 2.235 2 Q HA 0.364 4.807 4.340 0.171 0.000 0.256 2 Q C -0.582 175.443 176.000 0.041 0.000 0.951 2 Q CA -0.741 55.169 55.803 0.178 0.000 0.890 2 Q CB 1.891 30.682 28.738 0.089 0.000 1.279 2 Q HN 0.845 nan 8.270 nan 0.000 0.444 3 F N 2.030 121.797 119.950 -0.306 0.000 2.293 3 F HA 0.110 4.740 4.527 0.171 0.000 0.297 3 F C 0.162 175.874 175.800 -0.146 0.000 1.089 3 F CA 0.278 57.962 58.000 -0.527 0.000 1.377 3 F CB 0.898 39.457 39.000 -0.734 0.000 1.051 3 F HN 0.328 nan 8.300 nan 0.000 0.511 4 V N 2.018 121.884 119.914 -0.080 0.000 2.304 4 V HA 0.150 4.372 4.120 0.171 0.000 0.278 4 V C 0.162 176.160 176.094 -0.159 0.000 1.018 4 V CA -0.684 61.531 62.300 -0.141 0.000 0.814 4 V CB 0.903 32.693 31.823 -0.055 0.000 1.021 4 V HN 0.166 nan 8.190 nan 0.000 0.440 5 N N 2.898 121.468 118.700 -0.217 0.000 2.331 5 N HA -0.011 4.831 4.740 0.171 0.000 0.180 5 N C 0.500 175.854 175.510 -0.260 0.000 1.019 5 N CA 0.929 53.857 53.050 -0.202 0.000 0.881 5 N CB 0.230 38.595 38.487 -0.204 0.000 0.972 5 N HN 0.601 nan 8.380 nan 0.000 0.435 6 K N 0.890 121.037 120.400 -0.421 0.000 2.221 6 K HA 0.290 4.712 4.320 0.171 0.000 0.258 6 K C -0.504 175.731 176.600 -0.607 0.000 0.944 6 K CA -0.608 55.316 56.287 -0.605 0.000 0.823 6 K CB 1.469 33.338 32.500 -1.051 0.000 1.113 6 K HN -0.167 nan 8.250 nan 0.000 0.431 7 Q N 2.863 122.441 119.800 -0.370 0.000 2.963 7 Q HA 0.205 4.648 4.340 0.171 0.000 0.262 7 Q C -0.641 175.277 176.000 -0.136 0.000 1.318 7 Q CA -0.205 55.481 55.803 -0.196 0.000 1.089 7 Q CB -0.505 28.175 28.738 -0.096 0.000 1.424 7 Q HN 0.372 nan 8.270 nan 0.000 0.560 8 F N 1.410 121.336 119.950 -0.039 0.000 2.629 8 F HA -0.041 4.589 4.527 0.171 0.000 0.369 8 F C 1.167 176.929 175.800 -0.064 0.000 1.125 8 F CA 0.541 58.520 58.000 -0.035 0.000 1.330 8 F CB 0.316 39.270 39.000 -0.078 0.000 1.071 8 F HN 0.172 nan 8.300 nan 0.000 0.595 9 N N 2.206 121.026 118.700 0.200 0.000 2.443 9 N HA 0.038 4.881 4.740 0.171 0.000 0.295 9 N C 0.628 176.215 175.510 0.128 0.000 1.076 9 N CA -0.591 52.534 53.050 0.125 0.000 0.919 9 N CB 0.931 39.488 38.487 0.116 0.000 1.176 9 N HN 0.641 nan 8.380 nan 0.000 0.487 10 Y N 2.058 122.348 120.300 -0.015 0.000 2.207 10 Y HA -0.138 4.515 4.550 0.171 0.000 0.287 10 Y C 1.404 177.432 175.900 0.214 0.000 1.156 10 Y CA 1.739 59.872 58.100 0.055 0.000 1.182 10 Y CB 0.305 38.780 38.460 0.026 0.000 0.979 10 Y HN 0.297 nan 8.280 nan 0.000 0.521 11 K N 0.889 121.350 120.400 0.100 0.000 2.444 11 K HA 0.029 4.451 4.320 0.171 0.000 0.193 11 K C -0.434 176.188 176.600 0.037 0.000 1.024 11 K CA 0.156 56.466 56.287 0.039 0.000 1.077 11 K CB -0.535 32.026 32.500 0.101 0.000 0.833 11 K HN 0.314 nan 8.250 nan 0.000 0.517 12 D N 2.606 123.057 120.400 0.085 0.000 2.488 12 D HA 0.035 4.778 4.640 0.171 0.000 0.238 12 D C -2.308 174.011 176.300 0.030 0.000 1.138 12 D CA -1.329 52.729 54.000 0.097 0.000 0.873 12 D CB 0.409 41.329 40.800 0.200 0.000 1.183 12 D HN -0.047 nan 8.370 nan 0.000 0.458 13 P HA -0.026 nan 4.420 nan 0.000 0.265 13 P C -0.214 177.065 177.300 -0.034 0.000 1.193 13 P CA -0.420 62.678 63.100 -0.003 0.000 0.765 13 P CB 0.437 32.144 31.700 0.011 0.000 0.823 14 V N 0.508 120.388 119.914 -0.057 0.000 2.901 14 V HA 0.092 4.315 4.120 0.171 0.000 0.307 14 V C 0.895 176.964 176.094 -0.041 0.000 1.084 14 V CA 0.371 62.621 62.300 -0.084 0.000 1.184 14 V CB 0.166 31.970 31.823 -0.032 0.000 0.941 14 V HN 0.728 nan 8.190 nan 0.000 0.493 15 N N 1.136 119.807 118.700 -0.048 0.000 2.143 15 N HA 0.314 5.156 4.740 0.171 0.000 0.222 15 N C 1.149 176.649 175.510 -0.017 0.000 1.264 15 N CA 0.419 53.455 53.050 -0.023 0.000 0.897 15 N CB 0.796 39.277 38.487 -0.011 0.000 1.092 15 N HN 1.693 nan 8.380 nan 0.000 0.516 16 G N -0.546 108.243 108.800 -0.020 0.000 2.168 16 G HA2 -0.298 3.765 3.960 0.171 0.000 0.263 16 G HA3 -0.298 3.765 3.960 0.171 0.000 0.263 16 G C 0.468 175.391 174.900 0.039 0.000 0.977 16 G CA 0.865 45.966 45.100 0.001 0.000 0.659 16 G HN 0.297 nan 8.290 nan 0.000 0.533 17 V N 0.244 120.180 119.914 0.035 0.000 3.444 17 V HA 0.221 4.444 4.120 0.171 0.000 0.210 17 V C 1.800 177.910 176.094 0.027 0.000 1.217 17 V CA 1.668 63.998 62.300 0.050 0.000 1.302 17 V CB 0.205 32.033 31.823 0.008 0.000 1.341 17 V HN 0.389 nan 8.190 nan 0.000 0.522 18 D N -0.401 119.952 120.400 -0.078 0.000 2.433 18 D HA 0.220 4.962 4.640 0.171 0.000 0.211 18 D C 0.206 176.293 176.300 -0.355 0.000 1.114 18 D CA 0.213 54.052 54.000 -0.268 0.000 0.837 18 D CB 0.388 41.110 40.800 -0.130 0.000 0.984 18 D HN 0.441 nan 8.370 nan 0.000 0.505 19 I N 0.907 121.323 120.570 -0.257 0.000 2.439 19 I HA 0.686 4.958 4.170 0.171 0.000 0.283 19 I C -0.771 175.156 176.117 -0.316 0.000 1.023 19 I CA -0.819 60.196 61.300 -0.475 0.000 1.100 19 I CB 1.909 39.671 38.000 -0.397 0.000 1.238 19 I HN 0.041 nan 8.210 nan 0.000 0.445 20 A N 4.847 127.461 122.820 -0.343 0.000 2.604 20 A HA 0.696 5.119 4.320 0.171 0.000 0.295 20 A C -1.860 175.531 177.584 -0.321 0.000 1.067 20 A CA -0.497 51.427 52.037 -0.188 0.000 0.683 20 A CB 1.012 20.023 19.000 0.019 0.000 1.281 20 A HN 0.497 nan 8.150 nan 0.000 0.407 21 Y N 0.879 121.097 120.300 -0.136 0.000 2.335 21 Y HA 0.540 5.192 4.550 0.171 0.000 0.331 21 Y C 0.749 176.583 175.900 -0.109 0.000 1.094 21 Y CA 0.695 58.724 58.100 -0.118 0.000 1.253 21 Y CB 1.029 39.427 38.460 -0.104 0.000 1.203 21 Y HN 0.693 nan 8.280 nan 0.000 0.508 22 I N -0.284 120.292 120.570 0.009 0.000 2.969 22 I HA 0.703 4.976 4.170 0.171 0.000 0.307 22 I C -1.584 174.524 176.117 -0.015 0.000 1.149 22 I CA -1.320 59.954 61.300 -0.044 0.000 1.008 22 I CB 2.732 40.570 38.000 -0.269 0.000 1.232 22 I HN 0.367 nan 8.210 nan 0.000 0.435 23 K N 4.238 124.624 120.400 -0.023 0.000 2.316 23 K HA 0.637 5.060 4.320 0.171 0.000 0.251 23 K C -0.853 175.664 176.600 -0.137 0.000 0.934 23 K CA -0.780 55.439 56.287 -0.113 0.000 0.802 23 K CB 2.883 35.294 32.500 -0.148 0.000 1.171 23 K HN 0.724 nan 8.250 nan 0.000 0.426 24 I N -0.863 119.626 120.570 -0.135 0.000 2.676 24 I HA 0.490 4.763 4.170 0.171 0.000 0.309 24 I C -2.162 173.837 176.117 -0.196 0.000 0.990 24 I CA -2.574 58.686 61.300 -0.066 0.000 1.168 24 I CB 1.622 39.683 38.000 0.102 0.000 1.343 24 I HN 0.389 nan 8.210 nan 0.000 0.482 25 P HA 0.130 nan 4.420 nan 0.000 0.214 25 P C -1.184 175.592 177.300 -0.873 0.000 1.807 25 P CA -0.197 62.605 63.100 -0.496 0.000 0.921 25 P CB -0.796 30.648 31.700 -0.427 0.000 1.835 26 N N -0.394 117.948 118.700 -0.597 0.000 2.445 26 N HA 0.074 4.917 4.740 0.171 0.000 0.264 26 N C -0.395 174.977 175.510 -0.230 0.000 1.227 26 N CA -0.616 52.187 53.050 -0.412 0.000 0.963 26 N CB 0.320 38.821 38.487 0.024 0.000 1.188 26 N HN -0.189 nan 8.380 nan 0.000 0.491 27 V N 0.452 120.300 119.914 -0.109 0.000 2.455 27 V HA 0.583 4.805 4.120 0.171 0.000 0.273 27 V C 1.118 177.196 176.094 -0.027 0.000 1.045 27 V CA 0.830 63.090 62.300 -0.067 0.000 0.976 27 V CB -0.530 31.277 31.823 -0.027 0.000 0.993 27 V HN 1.139 nan 8.190 nan 0.000 0.475 28 G N 4.900 113.677 108.800 -0.039 0.000 2.479 28 G HA2 -0.049 4.013 3.960 0.171 0.000 0.686 28 G HA3 -0.049 4.013 3.960 0.171 0.000 0.686 28 G C -1.102 173.787 174.900 -0.017 0.000 1.295 28 G CA -0.901 44.190 45.100 -0.015 0.000 0.922 28 G HN 0.509 nan 8.290 nan 0.000 0.582 29 Q N -0.374 119.426 119.800 -0.000 0.000 2.259 29 Q HA 0.671 5.114 4.340 0.171 0.000 0.246 29 Q C 0.749 176.773 176.000 0.040 0.000 0.920 29 Q CA 0.031 55.834 55.803 -0.001 0.000 0.895 29 Q CB 1.563 30.302 28.738 0.001 0.000 1.220 29 Q HN 1.046 nan 8.270 nan 0.000 0.439 30 M N -0.403 119.213 119.600 0.027 0.000 2.520 30 M HA 0.451 5.034 4.480 0.171 0.000 0.283 30 M C -0.994 175.323 176.300 0.029 0.000 1.237 30 M CA -1.069 54.276 55.300 0.074 0.000 0.885 30 M CB 2.145 34.788 32.600 0.072 0.000 1.727 30 M HN 0.106 nan 8.290 nan 0.000 0.468 31 Q N 1.756 121.596 119.800 0.066 0.000 2.299 31 Q HA 0.522 4.964 4.340 0.171 0.000 0.246 31 Q C -2.436 173.577 176.000 0.023 0.000 0.935 31 Q CA -1.377 54.455 55.803 0.048 0.000 0.887 31 Q CB 0.683 29.464 28.738 0.072 0.000 1.223 31 Q HN 0.479 nan 8.270 nan 0.000 0.439 32 P HA 0.019 nan 4.420 nan 0.000 0.269 32 P C -0.719 176.689 177.300 0.180 0.000 1.209 32 P CA -0.135 63.027 63.100 0.104 0.000 0.776 32 P CB 0.511 32.311 31.700 0.167 0.000 0.876 33 V N -0.923 119.063 119.914 0.119 0.000 2.864 33 V HA 0.537 4.759 4.120 0.171 0.000 0.314 33 V C -0.194 175.851 176.094 -0.081 0.000 1.073 33 V CA -1.274 61.089 62.300 0.104 0.000 0.956 33 V CB 1.919 33.723 31.823 -0.032 0.000 1.023 33 V HN 0.335 nan 8.190 nan 0.000 0.435 34 K N 2.014 122.253 120.400 -0.268 0.000 2.276 34 K HA 0.734 5.157 4.320 0.171 0.000 0.283 34 K C -0.215 176.214 176.600 -0.285 0.000 1.044 34 K CA 0.245 56.123 56.287 -0.682 0.000 0.944 34 K CB 1.012 33.059 32.500 -0.756 0.000 1.012 34 K HN 1.211 nan 8.250 nan 0.000 0.472 35 A N 3.741 126.314 122.820 -0.412 0.000 2.527 35 A HA 0.780 5.203 4.320 0.171 0.000 0.293 35 A C -1.679 175.669 177.584 -0.393 0.000 1.117 35 A CA -0.768 51.221 52.037 -0.080 0.000 0.723 35 A CB 0.832 19.904 19.000 0.119 0.000 1.313 35 A HN 0.589 nan 8.150 nan 0.000 0.411 36 F N 0.285 120.259 119.950 0.041 0.000 2.557 36 F HA 0.469 5.098 4.527 0.170 0.000 0.316 36 F C 0.200 175.670 175.800 -0.550 0.000 1.141 36 F CA -0.433 57.291 58.000 -0.460 0.000 0.922 36 F CB 2.465 41.068 39.000 -0.663 0.000 1.194 36 F HN 0.529 nan 8.300 nan 0.000 0.443 37 K N 4.914 124.797 120.400 -0.861 0.000 2.266 37 K HA 0.368 4.791 4.320 0.171 0.000 0.274 37 K C 0.885 177.269 176.600 -0.360 0.000 1.090 37 K CA -0.185 55.419 56.287 -1.138 0.000 0.925 37 K CB 0.354 31.852 32.500 -1.670 0.000 1.225 37 K HN 0.857 nan 8.250 nan 0.000 0.458 38 I N -0.066 120.378 120.570 -0.210 0.000 3.226 38 I HA 0.170 4.442 4.170 0.171 0.000 0.277 38 I C 0.240 176.234 176.117 -0.205 0.000 1.243 38 I CA 0.084 61.359 61.300 -0.042 0.000 1.459 38 I CB -0.077 37.872 38.000 -0.084 0.000 1.093 38 I HN 0.527 nan 8.210 nan 0.000 0.453 39 H N 0.313 119.137 119.070 -0.410 0.000 3.037 39 H HA 0.334 4.993 4.556 0.171 0.000 0.336 39 H C -0.751 174.371 175.328 -0.343 0.000 1.323 39 H CA -0.826 54.923 56.048 -0.499 0.000 1.159 39 H CB 0.945 30.207 29.762 -0.834 0.000 1.882 39 H HN 0.050 nan 8.280 nan 0.000 0.535 40 N N 2.635 121.067 118.700 -0.446 0.000 2.294 40 N HA -0.021 4.822 4.740 0.171 0.000 0.263 40 N C -0.308 175.239 175.510 0.060 0.000 1.281 40 N CA 1.040 53.993 53.050 -0.161 0.000 0.846 40 N CB 0.235 38.616 38.487 -0.176 0.000 1.061 40 N HN 0.647 nan 8.380 nan 0.000 0.478 41 K N 0.995 121.444 120.400 0.082 0.000 3.500 41 K HA -0.190 4.233 4.320 0.171 0.000 0.313 41 K C -0.621 176.097 176.600 0.197 0.000 1.338 41 K CA 0.874 57.263 56.287 0.168 0.000 0.963 41 K CB -2.220 30.372 32.500 0.154 0.000 1.267 41 K HN 0.628 nan 8.250 nan 0.000 0.448 42 I N -0.021 120.622 120.570 0.121 0.000 2.500 42 I HA 0.350 4.622 4.170 0.171 0.000 0.286 42 I C -0.489 175.640 176.117 0.021 0.000 1.063 42 I CA -0.716 60.647 61.300 0.104 0.000 1.062 42 I CB 1.115 39.127 38.000 0.021 0.000 1.223 42 I HN -0.081 nan 8.210 nan 0.000 0.435 43 W N 5.110 126.405 121.300 -0.008 0.000 2.719 43 W HA 0.710 5.472 4.660 0.170 0.000 0.352 43 W C -0.782 175.772 176.519 0.058 0.000 1.085 43 W CA -0.733 56.619 57.345 0.012 0.000 1.187 43 W CB 1.724 31.184 29.460 -0.001 0.000 1.417 43 W HN -0.031 nan 8.180 nan 0.000 0.557 44 V N 3.856 123.986 119.914 0.360 0.000 2.487 44 V HA 0.447 4.670 4.120 0.171 0.000 0.298 44 V C -0.434 175.906 176.094 0.410 0.000 1.028 44 V CA -0.970 61.543 62.300 0.355 0.000 0.860 44 V CB 1.397 33.404 31.823 0.306 0.000 0.991 44 V HN 0.337 nan 8.190 nan 0.000 0.427 45 I N 6.873 127.655 120.570 0.353 0.000 2.359 45 I HA 0.353 4.625 4.170 0.171 0.000 0.284 45 I C -2.295 173.927 176.117 0.175 0.000 1.018 45 I CA -1.821 59.648 61.300 0.282 0.000 1.173 45 I CB 2.306 40.441 38.000 0.225 0.000 1.326 45 I HN 0.434 nan 8.210 nan 0.000 0.462 46 P HA 0.211 nan 4.420 nan 0.000 0.220 46 P C -0.674 176.463 177.300 -0.273 0.000 1.806 46 P CA 0.109 63.053 63.100 -0.261 0.000 0.976 46 P CB 0.080 31.740 31.700 -0.066 0.000 1.952 47 E N 0.909 121.008 120.200 -0.169 0.000 2.343 47 E HA 0.352 4.805 4.350 0.171 0.000 0.270 47 E C 0.093 176.661 176.600 -0.053 0.000 0.895 47 E CA -0.975 55.393 56.400 -0.053 0.000 0.767 47 E CB 1.799 31.619 29.700 0.201 0.000 1.248 47 E HN 0.075 nan 8.360 nan 0.000 0.440 48 R N 1.238 121.703 120.500 -0.060 0.000 2.570 48 R HA 0.038 4.481 4.340 0.171 0.000 0.277 48 R C -0.037 176.252 176.300 -0.020 0.000 1.039 48 R CA -0.142 55.941 56.100 -0.029 0.000 1.065 48 R CB -0.010 30.264 30.300 -0.043 0.000 0.964 48 R HN 0.410 nan 8.270 nan 0.000 0.428 49 D N 1.954 122.368 120.400 0.024 0.000 2.416 49 D HA -0.002 4.741 4.640 0.171 0.000 0.240 49 D C 0.356 176.545 176.300 -0.186 0.000 1.250 49 D CA 0.008 54.016 54.000 0.014 0.000 0.967 49 D CB 0.346 41.219 40.800 0.122 0.000 1.059 49 D HN 0.495 nan 8.370 nan 0.000 0.512 50 T N 0.245 114.425 114.554 -0.623 0.000 3.176 50 T HA 0.163 4.616 4.350 0.171 0.000 0.263 50 T C 0.888 175.229 174.700 -0.598 0.000 1.021 50 T CA -0.321 61.426 62.100 -0.589 0.000 0.905 50 T CB -0.379 68.123 68.868 -0.611 0.000 1.057 50 T HN 0.164 nan 8.240 nan 0.000 0.558 51 F N 1.382 121.363 119.950 0.051 0.000 2.619 51 F HA 0.201 4.830 4.527 0.170 0.000 0.281 51 F C 2.657 178.500 175.800 0.072 0.000 1.065 51 F CA 0.434 58.469 58.000 0.057 0.000 1.304 51 F CB -0.607 38.434 39.000 0.069 0.000 1.059 51 F HN 0.258 nan 8.300 nan 0.000 0.648 52 T N -2.071 112.598 114.554 0.191 0.000 3.023 52 T HA -0.001 4.451 4.350 0.171 0.000 0.266 52 T C 0.665 175.409 174.700 0.073 0.000 1.093 52 T CA 0.691 62.833 62.100 0.070 0.000 1.129 52 T CB -0.277 68.455 68.868 -0.228 0.000 0.899 52 T HN 0.044 nan 8.240 nan 0.000 0.491 53 N N 1.446 120.179 118.700 0.056 0.000 2.399 53 N HA 0.383 5.226 4.740 0.171 0.000 0.284 53 N C -2.579 172.959 175.510 0.046 0.000 1.025 53 N CA -2.478 50.599 53.050 0.046 0.000 0.885 53 N CB 2.370 40.868 38.487 0.018 0.000 1.339 53 N HN -0.162 nan 8.380 nan 0.000 0.487 54 P HA -0.034 nan 4.420 nan 0.000 0.218 54 P C 0.303 177.615 177.300 0.019 0.000 1.149 54 P CA 1.099 64.222 63.100 0.038 0.000 0.817 54 P CB 0.463 32.185 31.700 0.037 0.000 0.785 55 E N -0.223 119.988 120.200 0.018 0.000 2.502 55 E HA -0.006 4.447 4.350 0.171 0.000 0.194 55 E C 0.225 176.829 176.600 0.006 0.000 1.062 55 E CA 0.466 56.872 56.400 0.010 0.000 0.867 55 E CB -0.202 29.505 29.700 0.012 0.000 0.888 55 E HN 0.504 nan 8.360 nan 0.000 0.510 56 E N -0.028 120.174 120.200 0.003 0.000 3.896 56 E HA 0.246 4.698 4.350 0.171 0.000 0.217 56 E C 0.614 177.194 176.600 -0.034 0.000 1.150 56 E CA -0.237 56.161 56.400 -0.004 0.000 1.338 56 E CB 0.883 30.588 29.700 0.008 0.000 1.242 56 E HN 0.104 nan 8.360 nan 0.000 0.435 57 G N 1.204 109.982 108.800 -0.038 0.000 3.088 57 G HA2 -0.038 4.024 3.960 0.171 0.000 0.217 57 G HA3 -0.038 4.024 3.960 0.171 0.000 0.217 57 G C 0.300 175.154 174.900 -0.075 0.000 1.159 57 G CA 0.014 45.071 45.100 -0.071 0.000 0.760 57 G HN 0.357 nan 8.290 nan 0.000 0.550 58 D N -0.912 119.460 120.400 -0.047 0.000 2.592 58 D HA 0.298 5.041 4.640 0.171 0.000 0.263 58 D C 0.258 176.551 176.300 -0.012 0.000 1.132 58 D CA -0.755 53.223 54.000 -0.036 0.000 0.996 58 D CB 0.995 41.779 40.800 -0.026 0.000 1.442 58 D HN -0.028 nan 8.370 nan 0.000 0.486 59 L N -0.110 121.114 121.223 0.002 0.000 2.906 59 L HA 0.204 4.647 4.340 0.171 0.000 0.255 59 L C 0.208 177.117 176.870 0.065 0.000 1.166 59 L CA -0.468 54.397 54.840 0.042 0.000 0.977 59 L CB -0.162 41.915 42.059 0.031 0.000 1.313 59 L HN 0.167 nan 8.230 nan 0.000 0.549 60 N N 1.194 119.901 118.700 0.013 0.000 2.483 60 N HA 0.312 5.154 4.740 0.171 0.000 0.269 60 N C -2.130 173.298 175.510 -0.136 0.000 1.209 60 N CA -1.006 52.017 53.050 -0.045 0.000 0.969 60 N CB 0.254 38.703 38.487 -0.063 0.000 1.173 60 N HN -0.131 nan 8.380 nan 0.000 0.475 69 P HA 0.074 nan 4.420 nan 0.000 0.215 69 P C 0.633 177.797 177.300 -0.226 0.000 1.157 69 P CA 1.569 64.562 63.100 -0.179 0.000 0.859 69 P CB 0.017 31.500 31.700 -0.362 0.000 0.786 70 V N 1.172 120.871 119.914 -0.358 0.000 2.299 70 V HA 0.343 4.565 4.120 0.171 0.000 0.255 70 V C 0.306 176.159 176.094 -0.401 0.000 1.100 70 V CA -0.003 61.847 62.300 -0.750 0.000 0.938 70 V CB -0.570 30.781 31.823 -0.787 0.000 1.139 70 V HN 0.237 nan 8.190 nan 0.000 0.490 71 S N 3.877 119.476 115.700 -0.169 0.000 2.588 71 S HA 0.815 5.388 4.470 0.171 0.000 0.269 71 S C -1.482 173.164 174.600 0.077 0.000 1.157 71 S CA -0.826 57.318 58.200 -0.094 0.000 0.824 71 S CB 2.463 65.650 63.200 -0.023 0.000 1.126 71 S HN 0.533 nan 8.310 nan 0.000 0.464 72 Y N 0.350 120.443 120.300 -0.344 0.000 2.390 72 Y HA 0.625 5.278 4.550 0.170 0.000 0.324 72 Y C -2.454 173.142 175.900 -0.506 0.000 1.151 72 Y CA -0.803 57.145 58.100 -0.253 0.000 1.053 72 Y CB 1.226 39.578 38.460 -0.180 0.000 1.277 72 Y HN 0.835 nan 8.280 nan 0.000 0.432 73 Y N 4.057 123.906 120.300 -0.751 0.000 2.409 73 Y HA 0.552 5.204 4.550 0.171 0.000 0.343 73 Y C -0.801 174.729 175.900 -0.617 0.000 0.973 73 Y CA -0.919 56.889 58.100 -0.488 0.000 1.064 73 Y CB 2.103 40.412 38.460 -0.253 0.000 1.207 73 Y HN 0.575 nan 8.280 nan 0.000 0.452 74 D N 0.247 120.543 120.400 -0.172 0.000 2.333 74 D HA 0.088 4.830 4.640 0.171 0.000 0.225 74 D C 0.098 176.450 176.300 0.086 0.000 1.345 74 D CA -0.257 53.723 54.000 -0.033 0.000 0.971 74 D CB 0.806 41.630 40.800 0.041 0.000 1.451 74 D HN 0.406 nan 8.370 nan 0.000 0.561 75 S N 1.230 116.973 115.700 0.071 0.000 2.507 75 S HA -0.140 4.433 4.470 0.171 0.000 0.235 75 S C 1.659 176.306 174.600 0.078 0.000 0.988 75 S CA 1.391 59.635 58.200 0.072 0.000 0.944 75 S CB -0.482 62.743 63.200 0.041 0.000 0.762 75 S HN 0.564 nan 8.310 nan 0.000 0.526 76 T N -2.437 112.177 114.554 0.101 0.000 3.065 76 T HA 0.141 4.594 4.350 0.171 0.000 0.252 76 T C 0.433 175.211 174.700 0.129 0.000 1.099 76 T CA -0.485 61.672 62.100 0.094 0.000 1.063 76 T CB -0.730 68.191 68.868 0.089 0.000 0.948 76 T HN 0.425 nan 8.240 nan 0.000 0.506 77 Y N 2.601 122.960 120.300 0.098 0.000 2.620 77 Y HA 0.353 5.005 4.550 0.171 0.000 0.330 77 Y C 0.665 176.620 175.900 0.091 0.000 1.186 77 Y CA -1.617 56.569 58.100 0.143 0.000 1.467 77 Y CB 0.155 38.765 38.460 0.250 0.000 1.262 77 Y HN 0.163 nan 8.280 nan 0.000 0.550 78 L N 4.574 125.354 121.223 -0.738 0.000 3.730 78 L HA -0.279 4.163 4.340 0.171 0.000 0.410 78 L C 0.748 177.421 176.870 -0.329 0.000 1.234 78 L CA 1.533 55.944 54.840 -0.715 0.000 0.911 78 L CB -1.956 39.503 42.059 -1.000 0.000 1.942 78 L HN 0.807 nan 8.230 nan 0.000 0.860 79 S N -4.078 111.511 115.700 -0.184 0.000 2.514 79 S HA 0.277 4.850 4.470 0.171 0.000 0.223 79 S C 0.846 175.400 174.600 -0.077 0.000 1.046 79 S CA 0.395 58.538 58.200 -0.094 0.000 0.914 79 S CB 0.255 63.435 63.200 -0.034 0.000 0.807 79 S HN 0.801 nan 8.310 nan 0.000 0.497 80 T N -0.050 114.454 114.554 -0.084 0.000 2.927 80 T HA 0.446 4.899 4.350 0.171 0.000 0.281 80 T C 0.176 174.810 174.700 -0.109 0.000 0.998 80 T CA -0.483 61.584 62.100 -0.054 0.000 1.019 80 T CB 1.054 69.912 68.868 -0.017 0.000 1.061 80 T HN -0.138 nan 8.240 nan 0.000 0.518 81 D N 0.721 121.093 120.400 -0.046 0.000 2.144 81 D HA -0.107 4.635 4.640 0.171 0.000 0.199 81 D C 1.883 178.146 176.300 -0.062 0.000 0.984 81 D CA 1.213 55.185 54.000 -0.046 0.000 0.834 81 D CB -0.363 40.525 40.800 0.146 0.000 0.955 81 D HN 0.685 nan 8.370 nan 0.000 0.465 82 N N 0.870 119.561 118.700 -0.014 0.000 2.142 82 N HA -0.141 4.702 4.740 0.171 0.000 0.186 82 N C 1.458 176.953 175.510 -0.026 0.000 1.023 82 N CA 1.100 54.151 53.050 0.002 0.000 0.852 82 N CB 0.077 38.575 38.487 0.019 0.000 0.998 82 N HN 0.187 nan 8.380 nan 0.000 0.424 83 E N -0.043 120.126 120.200 -0.053 0.000 2.077 83 E HA -0.153 4.300 4.350 0.171 0.000 0.193 83 E C 1.768 178.312 176.600 -0.094 0.000 0.989 83 E CA 1.010 57.379 56.400 -0.051 0.000 0.800 83 E CB 0.008 29.658 29.700 -0.084 0.000 0.746 83 E HN 0.418 nan 8.360 nan 0.000 0.452 84 K N 0.547 120.796 120.400 -0.252 0.000 2.155 84 K HA -0.137 4.286 4.320 0.171 0.000 0.203 84 K C 1.826 178.312 176.600 -0.190 0.000 1.052 84 K CA 1.247 57.303 56.287 -0.385 0.000 0.948 84 K CB -0.027 31.854 32.500 -1.032 0.000 0.728 84 K HN 0.016 nan 8.250 nan 0.000 0.448 85 D N 1.165 121.501 120.400 -0.107 0.000 2.097 85 D HA -0.140 4.602 4.640 0.171 0.000 0.195 85 D C 1.654 177.972 176.300 0.030 0.000 0.989 85 D CA 1.163 55.186 54.000 0.038 0.000 0.827 85 D CB 0.012 40.859 40.800 0.078 0.000 0.966 85 D HN 0.056 nan 8.370 nan 0.000 0.456 86 N N -0.930 117.788 118.700 0.029 0.000 2.331 86 N HA -0.164 4.679 4.740 0.171 0.000 0.180 86 N C 1.587 177.131 175.510 0.056 0.000 1.019 86 N CA 0.439 53.508 53.050 0.032 0.000 0.881 86 N CB -0.234 38.267 38.487 0.024 0.000 0.972 86 N HN 0.378 nan 8.380 nan 0.000 0.435 87 Y N 1.209 121.492 120.300 -0.029 0.000 2.163 87 Y HA -0.136 4.516 4.550 0.170 0.000 0.288 87 Y C 2.263 178.175 175.900 0.021 0.000 1.136 87 Y CA 0.998 59.104 58.100 0.010 0.000 1.147 87 Y CB -0.312 38.142 38.460 -0.010 0.000 0.987 87 Y HN -0.096 nan 8.280 nan 0.000 0.509 88 L N 0.984 122.300 121.223 0.155 0.000 2.046 88 L HA -0.194 4.249 4.340 0.171 0.000 0.208 88 L C 2.117 178.989 176.870 0.004 0.000 1.077 88 L CA 1.892 56.761 54.840 0.049 0.000 0.747 88 L CB -0.683 41.313 42.059 -0.105 0.000 0.896 88 L HN 0.158 nan 8.230 nan 0.000 0.432 89 K N -1.314 119.085 120.400 -0.001 0.000 2.097 89 K HA -0.035 4.388 4.320 0.171 0.000 0.205 89 K C 2.007 178.592 176.600 -0.026 0.000 1.050 89 K CA 1.021 57.306 56.287 -0.003 0.000 0.938 89 K CB -0.575 31.924 32.500 -0.001 0.000 0.718 89 K HN 0.476 nan 8.250 nan 0.000 0.442 90 G N 0.978 109.739 108.800 -0.066 0.000 2.404 90 G HA2 -0.201 3.862 3.960 0.171 0.000 0.215 90 G HA3 -0.201 3.862 3.960 0.171 0.000 0.215 90 G C 1.582 176.431 174.900 -0.085 0.000 1.174 90 G CA 0.600 45.634 45.100 -0.111 0.000 0.780 90 G HN 0.074 nan 8.290 nan 0.000 0.537 91 V N 1.015 120.868 119.914 -0.102 0.000 2.343 91 V HA -0.183 4.039 4.120 0.171 0.000 0.247 91 V C 3.161 179.361 176.094 0.176 0.000 1.051 91 V CA 2.328 64.637 62.300 0.016 0.000 1.036 91 V CB -0.898 30.914 31.823 -0.018 0.000 0.654 91 V HN 0.380 nan 8.190 nan 0.000 0.451 92 T N -0.511 114.119 114.554 0.127 0.000 2.684 92 T HA -0.265 4.188 4.350 0.171 0.000 0.267 92 T C 1.970 176.750 174.700 0.134 0.000 1.036 92 T CA 1.931 64.122 62.100 0.151 0.000 1.148 92 T CB -0.217 68.697 68.868 0.077 0.000 0.863 92 T HN 0.455 nan 8.240 nan 0.000 0.436 93 K N 0.603 121.037 120.400 0.058 0.000 2.097 93 K HA -0.013 4.410 4.320 0.171 0.000 0.206 93 K C 2.181 178.798 176.600 0.028 0.000 1.049 93 K CA 1.036 57.343 56.287 0.033 0.000 0.933 93 K CB -0.232 32.273 32.500 0.007 0.000 0.717 93 K HN 0.305 nan 8.250 nan 0.000 0.442 94 L N -0.283 120.935 121.223 -0.008 0.000 2.109 94 L HA -0.111 4.332 4.340 0.171 0.000 0.207 94 L C 2.197 178.984 176.870 -0.138 0.000 1.086 94 L CA 0.904 55.685 54.840 -0.099 0.000 0.760 94 L CB -0.416 41.531 42.059 -0.187 0.000 0.910 94 L HN 0.119 nan 8.230 nan 0.000 0.437 95 F N 0.636 120.527 119.950 -0.099 0.000 2.134 95 F HA -0.208 4.422 4.527 0.171 0.000 0.299 95 F C 2.714 178.472 175.800 -0.070 0.000 1.097 95 F CA 1.309 59.235 58.000 -0.124 0.000 1.264 95 F CB -0.181 38.794 39.000 -0.040 0.000 1.001 95 F HN 0.058 nan 8.300 nan 0.000 0.479 96 E N -0.083 120.219 120.200 0.170 0.000 2.110 96 E HA -0.214 4.239 4.350 0.171 0.000 0.193 96 E C 2.230 178.872 176.600 0.070 0.000 0.988 96 E CA 0.877 57.357 56.400 0.134 0.000 0.804 96 E CB -0.481 29.265 29.700 0.076 0.000 0.745 96 E HN 0.389 nan 8.360 nan 0.000 0.458 97 R N 0.748 121.253 120.500 0.007 0.000 2.081 97 R HA -0.064 4.378 4.340 0.171 0.000 0.235 97 R C 2.462 178.878 176.300 0.192 0.000 1.131 97 R CA 1.014 57.115 56.100 0.001 0.000 0.960 97 R CB -0.254 29.991 30.300 -0.090 0.000 0.856 97 R HN 0.093 nan 8.270 nan 0.000 0.436 98 I N -0.330 120.329 120.570 0.147 0.000 2.142 98 I HA -0.307 3.966 4.170 0.171 0.000 0.240 98 I C 2.066 178.268 176.117 0.142 0.000 1.078 98 I CA 1.384 62.805 61.300 0.202 0.000 1.343 98 I CB -0.398 37.543 38.000 -0.099 0.000 1.046 98 I HN 0.254 nan 8.210 nan 0.000 0.405 99 Y N 1.658 121.919 120.300 -0.065 0.000 2.333 99 Y HA -0.250 4.402 4.550 0.170 0.000 0.290 99 Y C 2.795 178.708 175.900 0.021 0.000 1.144 99 Y CA 1.350 59.404 58.100 -0.076 0.000 1.228 99 Y CB -0.255 38.162 38.460 -0.073 0.000 0.985 99 Y HN 0.255 nan 8.280 nan 0.000 0.542 100 S N -1.117 114.649 115.700 0.111 0.000 2.515 100 S HA -0.053 4.520 4.470 0.171 0.000 0.231 100 S C 0.986 175.624 174.600 0.064 0.000 0.987 100 S CA 0.392 58.644 58.200 0.086 0.000 0.936 100 S CB -1.278 61.997 63.200 0.125 0.000 0.766 100 S HN 0.455 nan 8.310 nan 0.000 0.528 101 T N -0.988 113.590 114.554 0.040 0.000 2.928 101 T HA 0.414 4.867 4.350 0.171 0.000 0.284 101 T C 0.225 174.831 174.700 -0.155 0.000 1.008 101 T CA -0.642 61.459 62.100 0.001 0.000 1.057 101 T CB 1.249 70.083 68.868 -0.056 0.000 1.018 101 T HN -0.102 nan 8.240 nan 0.000 0.493 102 D N 0.484 120.813 120.400 -0.119 0.000 2.144 102 D HA -0.067 4.676 4.640 0.171 0.000 0.199 102 D C 1.884 177.937 176.300 -0.413 0.000 0.984 102 D CA 0.717 54.601 54.000 -0.194 0.000 0.834 102 D CB -0.206 40.578 40.800 -0.027 0.000 0.955 102 D HN 0.444 nan 8.370 nan 0.000 0.465 103 L N 0.737 121.430 121.223 -0.883 0.000 2.017 103 L HA -0.003 4.439 4.340 0.171 0.000 0.208 103 L C 2.193 178.719 176.870 -0.573 0.000 1.073 103 L CA 2.029 56.279 54.840 -0.985 0.000 0.745 103 L CB -0.866 40.047 42.059 -1.909 0.000 0.894 103 L HN 0.059 nan 8.230 nan 0.000 0.432 104 G N -1.116 107.473 108.800 -0.351 0.000 2.422 104 G HA2 -0.268 3.795 3.960 0.171 0.000 0.218 104 G HA3 -0.268 3.795 3.960 0.171 0.000 0.218 104 G C 1.794 176.604 174.900 -0.149 0.000 1.140 104 G CA 0.649 45.729 45.100 -0.033 0.000 0.775 104 G HN 0.391 nan 8.290 nan 0.000 0.545 105 R N -0.313 120.052 120.500 -0.225 0.000 2.081 105 R HA 0.016 4.459 4.340 0.171 0.000 0.235 105 R C 2.538 178.768 176.300 -0.117 0.000 1.131 105 R CA 1.384 57.346 56.100 -0.229 0.000 0.960 105 R CB -0.274 29.768 30.300 -0.430 0.000 0.856 105 R HN 0.377 nan 8.270 nan 0.000 0.436 106 M N 0.319 119.824 119.600 -0.159 0.000 2.086 106 M HA -0.173 4.410 4.480 0.171 0.000 0.261 106 M C 2.269 178.443 176.300 -0.210 0.000 1.067 106 M CA 1.248 56.502 55.300 -0.077 0.000 1.116 106 M CB -0.337 32.282 32.600 0.031 0.000 1.348 106 M HN 0.201 nan 8.290 nan 0.000 0.407 107 L N 0.656 121.535 121.223 -0.573 0.000 2.017 107 L HA -0.136 4.307 4.340 0.171 0.000 0.208 107 L C 2.067 178.730 176.870 -0.346 0.000 1.073 107 L CA 1.854 56.153 54.840 -0.901 0.000 0.745 107 L CB -0.605 40.948 42.059 -0.842 0.000 0.894 107 L HN 0.241 nan 8.230 nan 0.000 0.432 108 L N -1.034 120.057 121.223 -0.220 0.000 2.083 108 L HA -0.189 4.253 4.340 0.171 0.000 0.209 108 L C 2.345 179.238 176.870 0.038 0.000 1.083 108 L CA 1.611 56.374 54.840 -0.128 0.000 0.752 108 L CB -0.936 40.926 42.059 -0.328 0.000 0.899 108 L HN 0.307 nan 8.230 nan 0.000 0.433 109 T N -1.097 113.504 114.554 0.079 0.000 2.708 109 T HA -0.174 4.278 4.350 0.171 0.000 0.266 109 T C 2.142 176.923 174.700 0.135 0.000 1.037 109 T CA 1.720 63.904 62.100 0.140 0.000 1.146 109 T CB -0.136 68.810 68.868 0.130 0.000 0.865 109 T HN 0.264 nan 8.240 nan 0.000 0.435 110 S N 1.012 116.779 115.700 0.111 0.000 2.368 110 S HA -0.004 4.569 4.470 0.171 0.000 0.225 110 S C 2.043 176.808 174.600 0.275 0.000 1.030 110 S CA 0.858 59.173 58.200 0.191 0.000 0.999 110 S CB -0.430 62.876 63.200 0.177 0.000 0.844 110 S HN 0.404 nan 8.310 nan 0.000 0.459 111 I N 0.962 121.634 120.570 0.170 0.000 2.179 111 I HA -0.149 4.124 4.170 0.171 0.000 0.242 111 I C 2.143 178.362 176.117 0.170 0.000 1.088 111 I CA 0.965 62.375 61.300 0.183 0.000 1.357 111 I CB -0.379 37.683 38.000 0.105 0.000 1.051 111 I HN 0.154 nan 8.210 nan 0.000 0.409 112 V N 0.715 120.728 119.914 0.165 0.000 2.427 112 V HA -0.230 3.993 4.120 0.171 0.000 0.248 112 V C 2.387 178.554 176.094 0.121 0.000 1.051 112 V CA 1.703 64.101 62.300 0.163 0.000 1.048 112 V CB -0.733 31.214 31.823 0.207 0.000 0.666 112 V HN 0.372 nan 8.190 nan 0.000 0.456 113 R N 0.411 120.986 120.500 0.126 0.000 2.235 113 R HA -0.003 4.440 4.340 0.171 0.000 0.213 113 R C 1.749 178.043 176.300 -0.010 0.000 1.059 113 R CA 0.832 56.977 56.100 0.074 0.000 0.997 113 R CB -0.373 29.997 30.300 0.117 0.000 0.884 113 R HN 0.532 nan 8.270 nan 0.000 0.462 114 G N 1.728 110.519 108.800 -0.014 0.000 3.471 114 G HA2 0.091 4.153 3.960 0.171 0.000 0.254 114 G HA3 0.091 4.153 3.960 0.171 0.000 0.254 114 G C 0.311 175.094 174.900 -0.195 0.000 1.199 114 G CA -0.432 44.469 45.100 -0.331 0.000 1.683 114 G HN 0.040 nan 8.290 nan 0.000 0.625 115 I N 1.008 121.528 120.570 -0.085 0.000 2.826 115 I HA 0.020 4.292 4.170 0.171 0.000 0.295 115 I C -1.945 174.300 176.117 0.213 0.000 1.213 115 I CA -2.088 59.252 61.300 0.068 0.000 1.436 115 I CB 0.262 38.256 38.000 -0.010 0.000 1.348 115 I HN 0.043 nan 8.210 nan 0.000 0.570 116 P HA -0.019 nan 4.420 nan 0.000 0.264 116 P C -0.137 177.424 177.300 0.435 0.000 1.193 116 P CA -0.111 63.165 63.100 0.293 0.000 0.763 116 P CB 0.241 32.090 31.700 0.248 0.000 0.810 117 F N 3.664 123.677 119.950 0.105 0.000 2.602 117 F HA 0.053 4.684 4.527 0.173 0.000 0.367 117 F C -0.023 175.748 175.800 -0.048 0.000 1.126 117 F CA -0.182 57.622 58.000 -0.327 0.000 1.321 117 F CB 0.167 38.741 39.000 -0.709 0.000 1.094 117 F HN 0.354 nan 8.300 nan 0.000 0.594 118 W N 5.844 126.367 121.300 -1.294 0.000 1.836 118 W HA 0.371 5.132 4.660 0.169 0.000 0.449 118 W C 0.870 176.713 176.519 -1.126 0.000 0.787 118 W CA -0.684 56.177 57.345 -0.806 0.000 1.729 118 W CB 0.416 29.626 29.460 -0.416 0.000 1.802 118 W HN 0.663 nan 8.180 nan 0.000 0.257 119 G N 0.120 108.585 108.800 -0.558 0.000 3.805 119 G HA2 0.231 4.294 3.960 0.171 0.000 0.290 119 G HA3 0.231 4.294 3.960 0.171 0.000 0.290 119 G C 1.167 176.073 174.900 0.011 0.000 1.077 119 G CA 0.034 44.998 45.100 -0.226 0.000 0.852 119 G HN 0.487 nan 8.290 nan 0.000 0.531 120 G N -0.006 108.755 108.800 -0.064 0.000 2.985 120 G HA2 0.209 4.271 3.960 0.171 0.000 0.209 120 G HA3 0.209 4.271 3.960 0.171 0.000 0.209 120 G C 0.745 175.660 174.900 0.025 0.000 1.165 120 G CA 0.331 45.434 45.100 0.005 0.000 0.776 120 G HN 0.444 nan 8.290 nan 0.000 0.541 121 S N -0.124 115.586 115.700 0.016 0.000 2.584 121 S HA 0.369 4.941 4.470 0.171 0.000 0.273 121 S C 1.630 176.266 174.600 0.059 0.000 1.311 121 S CA 0.292 58.511 58.200 0.032 0.000 1.034 121 S CB 1.136 64.355 63.200 0.032 0.000 0.939 121 S HN 0.279 nan 8.310 nan 0.000 0.513 122 T N 1.775 116.361 114.554 0.054 0.000 3.069 122 T HA 0.366 4.819 4.350 0.171 0.000 0.252 122 T C 0.427 175.155 174.700 0.048 0.000 1.053 122 T CA -0.031 62.103 62.100 0.058 0.000 0.964 122 T CB -0.403 68.497 68.868 0.053 0.000 1.005 122 T HN 0.518 nan 8.240 nan 0.000 0.532 123 I N 3.550 124.147 120.570 0.044 0.000 2.312 123 I HA 0.271 4.544 4.170 0.171 0.000 0.290 123 I C 0.455 176.600 176.117 0.047 0.000 1.008 123 I CA -0.892 60.432 61.300 0.040 0.000 1.226 123 I CB 1.568 39.589 38.000 0.035 0.000 1.371 123 I HN 0.099 nan 8.210 nan 0.000 0.468 124 D N 1.936 122.365 120.400 0.048 0.000 2.363 124 D HA -0.143 4.600 4.640 0.171 0.000 0.220 124 D C 1.479 177.812 176.300 0.055 0.000 0.994 124 D CA 0.548 54.581 54.000 0.055 0.000 0.890 124 D CB -0.239 40.593 40.800 0.054 0.000 0.906 124 D HN 0.580 nan 8.370 nan 0.000 0.530 125 T N -3.132 111.451 114.554 0.048 0.000 3.169 125 T HA 0.119 4.572 4.350 0.171 0.000 0.250 125 T C 0.370 175.103 174.700 0.056 0.000 1.111 125 T CA -0.329 61.800 62.100 0.049 0.000 1.010 125 T CB -0.178 68.714 68.868 0.040 0.000 0.984 125 T HN 0.113 nan 8.240 nan 0.000 0.537 126 E N 0.493 120.728 120.200 0.059 0.000 2.256 126 E HA 0.552 5.005 4.350 0.171 0.000 0.268 126 E C -1.720 174.925 176.600 0.076 0.000 0.877 126 E CA -0.982 55.458 56.400 0.067 0.000 0.757 126 E CB 2.258 31.991 29.700 0.056 0.000 1.183 126 E HN 0.072 nan 8.360 nan 0.000 0.418 127 L N 3.263 124.549 121.223 0.106 0.000 2.295 127 L HA 0.450 4.892 4.340 0.171 0.000 0.285 127 L C -0.839 176.163 176.870 0.220 0.000 1.035 127 L CA 0.083 55.003 54.840 0.133 0.000 0.806 127 L CB 0.740 42.892 42.059 0.155 0.000 1.214 127 L HN 0.419 nan 8.230 nan 0.000 0.426 128 K N 3.415 123.886 120.400 0.118 0.000 2.498 128 K HA 0.458 4.881 4.320 0.171 0.000 0.254 128 K C -1.510 174.820 176.600 -0.451 0.000 0.933 128 K CA -0.767 55.472 56.287 -0.080 0.000 0.806 128 K CB 2.306 34.755 32.500 -0.086 0.000 1.301 128 K HN 0.413 nan 8.250 nan 0.000 0.432 129 V N 4.680 123.915 119.914 -1.131 0.000 3.096 129 V HA 0.218 4.440 4.120 0.171 0.000 0.306 129 V C -0.053 175.721 176.094 -0.533 0.000 1.088 129 V CA 0.008 61.515 62.300 -1.323 0.000 1.129 129 V CB 0.592 31.541 31.823 -1.457 0.000 1.014 129 V HN 0.617 nan 8.190 nan 0.000 0.486 130 I N 5.319 125.693 120.570 -0.327 0.000 2.321 130 I HA 0.280 4.553 4.170 0.171 0.000 0.291 130 I C 0.980 177.044 176.117 -0.088 0.000 0.998 130 I CA -0.484 60.754 61.300 -0.103 0.000 1.227 130 I CB 1.507 39.532 38.000 0.042 0.000 1.368 130 I HN 0.827 nan 8.210 nan 0.000 0.466 131 D N 3.064 123.416 120.400 -0.079 0.000 2.218 131 D HA -0.200 4.542 4.640 0.171 0.000 0.204 131 D C 1.589 177.860 176.300 -0.049 0.000 0.976 131 D CA 1.577 55.526 54.000 -0.085 0.000 0.853 131 D CB -0.381 40.359 40.800 -0.100 0.000 0.939 131 D HN 0.616 nan 8.370 nan 0.000 0.481 132 T N -2.616 111.935 114.554 -0.005 0.000 3.113 132 T HA -0.022 4.431 4.350 0.171 0.000 0.263 132 T C 1.025 175.826 174.700 0.167 0.000 1.143 132 T CA 0.150 62.270 62.100 0.033 0.000 1.090 132 T CB -0.330 68.584 68.868 0.075 0.000 0.922 132 T HN -0.023 nan 8.240 nan 0.000 0.521 133 N N 0.730 119.507 118.700 0.129 0.000 2.295 133 N HA 0.245 5.087 4.740 0.171 0.000 0.221 133 N C -0.514 175.062 175.510 0.110 0.000 1.129 133 N CA -0.129 53.016 53.050 0.158 0.000 0.836 133 N CB -0.123 38.450 38.487 0.145 0.000 1.040 133 N HN 0.465 nan 8.380 nan 0.000 0.494 134 C N 0.260 119.602 119.300 0.070 0.000 2.971 134 C HA 0.691 5.254 4.460 0.171 0.000 0.310 134 C C 0.320 175.309 174.990 -0.003 0.000 1.285 134 C CA -1.210 57.821 59.018 0.021 0.000 1.593 134 C CB 1.435 29.163 27.740 -0.020 0.000 2.076 134 C HN 0.299 nan 8.230 nan 0.000 0.472 135 I N -0.019 120.507 120.570 -0.074 0.000 2.957 135 I HA 0.624 4.896 4.170 0.171 0.000 0.310 135 I C -0.934 175.110 176.117 -0.121 0.000 1.063 135 I CA -0.452 60.768 61.300 -0.132 0.000 1.033 135 I CB 1.395 39.224 38.000 -0.284 0.000 1.230 135 I HN 0.453 nan 8.210 nan 0.000 0.447 136 N N 2.841 121.479 118.700 -0.105 0.000 2.424 136 N HA 0.473 5.315 4.740 0.171 0.000 0.271 136 N C -1.042 174.538 175.510 0.116 0.000 0.985 136 N CA -0.354 52.697 53.050 0.001 0.000 0.921 136 N CB 2.422 40.843 38.487 -0.110 0.000 1.149 136 N HN 0.410 nan 8.380 nan 0.000 0.492 137 V N 3.554 123.532 119.914 0.107 0.000 2.417 137 V HA 0.412 4.635 4.120 0.171 0.000 0.291 137 V C 0.671 176.740 176.094 -0.043 0.000 1.024 137 V CA -0.815 61.485 62.300 -0.000 0.000 0.861 137 V CB 1.494 33.295 31.823 -0.037 0.000 0.985 137 V HN 0.496 nan 8.190 nan 0.000 0.436 138 I N 4.966 125.430 120.570 -0.177 0.000 2.452 138 I HA 0.158 4.431 4.170 0.171 0.000 0.287 138 I C 0.736 176.752 176.117 -0.169 0.000 1.079 138 I CA 0.116 61.193 61.300 -0.371 0.000 1.387 138 I CB 0.494 38.267 38.000 -0.378 0.000 1.404 138 I HN 0.690 nan 8.210 nan 0.000 0.522 139 Q N 7.662 127.368 119.800 -0.157 0.000 2.316 139 Q HA 0.197 4.640 4.340 0.171 0.000 0.215 139 Q C -1.529 174.425 176.000 -0.077 0.000 1.020 139 Q CA -1.492 54.264 55.803 -0.080 0.000 0.970 139 Q CB 0.328 29.032 28.738 -0.058 0.000 1.187 139 Q HN 0.375 nan 8.270 nan 0.000 0.546 140 P HA -0.166 nan 4.420 nan 0.000 0.220 140 P C 0.242 177.511 177.300 -0.051 0.000 1.148 140 P CA 1.309 64.384 63.100 -0.043 0.000 0.803 140 P CB 0.080 31.763 31.700 -0.028 0.000 0.782 141 D N -1.859 118.509 120.400 -0.053 0.000 2.349 141 D HA 0.063 4.805 4.640 0.171 0.000 0.224 141 D C 1.442 177.699 176.300 -0.072 0.000 1.029 141 D CA 0.665 54.634 54.000 -0.052 0.000 0.879 141 D CB -0.836 39.941 40.800 -0.038 0.000 0.906 141 D HN 0.216 nan 8.370 nan 0.000 0.528 142 G N 0.046 108.781 108.800 -0.108 0.000 2.195 142 G HA2 -0.276 3.787 3.960 0.171 0.000 0.246 142 G HA3 -0.276 3.787 3.960 0.171 0.000 0.246 142 G C 0.395 175.171 174.900 -0.206 0.000 0.984 142 G CA 0.432 45.440 45.100 -0.153 0.000 0.633 142 G HN 0.856 nan 8.290 nan 0.000 0.525 143 S N -0.404 115.206 115.700 -0.151 0.000 2.646 143 S HA 0.743 5.316 4.470 0.171 0.000 0.276 143 S C -0.089 174.404 174.600 -0.178 0.000 1.222 143 S CA -0.770 57.365 58.200 -0.109 0.000 1.014 143 S CB 1.491 64.678 63.200 -0.022 0.000 0.991 143 S HN 0.371 nan 8.310 nan 0.000 0.533 144 Y N 1.194 121.477 120.300 -0.029 0.000 2.301 144 Y HA 0.487 5.140 4.550 0.171 0.000 0.325 144 Y C 1.025 176.907 175.900 -0.029 0.000 1.203 144 Y CA -0.534 57.546 58.100 -0.034 0.000 1.255 144 Y CB 1.181 39.614 38.460 -0.046 0.000 1.232 144 Y HN 0.766 nan 8.280 nan 0.000 0.501 145 R N 0.180 120.753 120.500 0.122 0.000 2.854 145 R HA 0.734 5.177 4.340 0.171 0.000 0.271 145 R C -1.060 175.278 176.300 0.064 0.000 0.996 145 R CA -1.060 55.085 56.100 0.075 0.000 0.961 145 R CB 1.740 32.067 30.300 0.044 0.000 1.182 145 R HN 0.524 nan 8.270 nan 0.000 0.479 146 S N 0.377 116.098 115.700 0.034 0.000 2.457 146 S HA 0.140 4.713 4.470 0.171 0.000 0.289 146 S C -0.792 173.822 174.600 0.024 0.000 1.163 146 S CA -0.622 57.582 58.200 0.007 0.000 1.078 146 S CB 0.693 63.885 63.200 -0.014 0.000 0.987 146 S HN 0.636 nan 8.310 nan 0.000 0.482 147 E N 3.789 123.997 120.200 0.012 0.000 2.191 147 E HA 0.271 4.724 4.350 0.171 0.000 0.263 147 E C -0.797 175.839 176.600 0.059 0.000 0.881 147 E CA -0.568 55.865 56.400 0.055 0.000 0.757 147 E CB 1.006 30.751 29.700 0.075 0.000 1.147 147 E HN 0.683 nan 8.360 nan 0.000 0.414 148 E N 3.700 123.967 120.200 0.110 0.000 2.383 148 E HA 0.330 4.782 4.350 0.171 0.000 0.264 148 E C -0.272 176.422 176.600 0.157 0.000 1.050 148 E CA -0.037 56.444 56.400 0.134 0.000 0.896 148 E CB 0.897 30.718 29.700 0.202 0.000 0.982 148 E HN 0.414 nan 8.360 nan 0.000 0.424 149 L N -0.308 121.003 121.223 0.146 0.000 2.671 149 L HA 0.512 4.954 4.340 0.171 0.000 0.259 149 L C -0.596 176.359 176.870 0.141 0.000 1.021 149 L CA -1.022 53.921 54.840 0.171 0.000 0.871 149 L CB 1.667 43.842 42.059 0.195 0.000 1.472 149 L HN 0.199 nan 8.230 nan 0.000 0.410 150 N N 0.373 119.157 118.700 0.141 0.000 2.407 150 N HA 0.374 5.216 4.740 0.171 0.000 0.182 150 N C -0.674 174.885 175.510 0.082 0.000 1.079 150 N CA 0.440 53.561 53.050 0.118 0.000 0.882 150 N CB 0.822 39.383 38.487 0.123 0.000 1.106 150 N HN 0.512 nan 8.380 nan 0.000 0.461 151 L N 0.413 121.680 121.223 0.074 0.000 2.493 151 L HA 0.532 4.974 4.340 0.171 0.000 0.265 151 L C -1.720 175.160 176.870 0.017 0.000 0.954 151 L CA -0.739 54.123 54.840 0.037 0.000 0.844 151 L CB 2.133 44.263 42.059 0.118 0.000 1.302 151 L HN -0.282 nan 8.230 nan 0.000 0.405 152 V N 5.617 125.458 119.914 -0.121 0.000 2.487 152 V HA 0.557 4.780 4.120 0.171 0.000 0.298 152 V C -0.430 175.722 176.094 0.096 0.000 1.028 152 V CA -0.601 61.661 62.300 -0.063 0.000 0.860 152 V CB 1.895 33.489 31.823 -0.381 0.000 0.991 152 V HN 0.486 nan 8.190 nan 0.000 0.427 153 I N 5.958 126.662 120.570 0.224 0.000 2.321 153 I HA 0.532 4.805 4.170 0.171 0.000 0.291 153 I C -0.150 176.189 176.117 0.370 0.000 0.998 153 I CA -0.148 61.336 61.300 0.306 0.000 1.227 153 I CB 1.282 39.497 38.000 0.359 0.000 1.368 153 I HN 0.540 nan 8.210 nan 0.000 0.466 154 I N 3.409 124.202 120.570 0.372 0.000 2.934 154 I HA 0.681 4.954 4.170 0.171 0.000 0.306 154 I C 0.585 176.889 176.117 0.312 0.000 1.110 154 I CA -0.539 60.958 61.300 0.328 0.000 1.019 154 I CB 2.336 40.536 38.000 0.333 0.000 1.227 154 I HN 0.634 nan 8.210 nan 0.000 0.434 155 G N 4.436 113.310 108.800 0.123 0.000 2.636 155 G HA2 0.359 4.421 3.960 0.171 0.000 0.246 155 G HA3 0.359 4.421 3.960 0.171 0.000 0.246 155 G C -2.674 172.334 174.900 0.179 0.000 1.216 155 G CA -0.834 44.338 45.100 0.120 0.000 0.854 155 G HN 0.421 nan 8.290 nan 0.000 0.572 156 P HA 0.118 nan 4.420 nan 0.000 0.272 156 P C 0.405 177.792 177.300 0.144 0.000 1.240 156 P CA -0.280 62.950 63.100 0.217 0.000 0.791 156 P CB 1.377 33.246 31.700 0.282 0.000 0.978 157 S N 0.400 116.166 115.700 0.110 0.000 2.401 157 S HA 0.297 4.870 4.470 0.171 0.000 0.249 157 S C 1.894 176.530 174.600 0.060 0.000 1.237 157 S CA 0.371 58.607 58.200 0.059 0.000 1.000 157 S CB -0.602 62.627 63.200 0.047 0.000 1.013 157 S HN 0.459 nan 8.310 nan 0.000 0.494 158 A N 0.603 123.465 122.820 0.070 0.000 1.892 158 A HA -0.061 4.361 4.320 0.171 0.000 0.218 158 A C 1.003 178.586 177.584 -0.000 0.000 1.188 158 A CA 1.809 53.925 52.037 0.132 0.000 0.631 158 A CB -0.834 18.307 19.000 0.236 0.000 0.822 158 A HN 0.737 nan 8.150 nan 0.000 0.447 159 D N -0.345 119.982 120.400 -0.122 0.000 2.352 159 D HA 0.311 5.054 4.640 0.171 0.000 0.245 159 D C 0.940 177.101 176.300 -0.232 0.000 1.224 159 D CA -0.237 53.470 54.000 -0.488 0.000 0.879 159 D CB 0.139 40.741 40.800 -0.329 0.000 1.057 159 D HN 0.332 nan 8.370 nan 0.000 0.491 160 I N 3.723 124.131 120.570 -0.270 0.000 2.335 160 I HA -0.230 4.043 4.170 0.171 0.000 0.251 160 I C 1.903 178.002 176.117 -0.029 0.000 1.129 160 I CA 0.907 62.129 61.300 -0.130 0.000 1.402 160 I CB -0.094 37.703 38.000 -0.339 0.000 1.069 160 I HN 0.576 nan 8.210 nan 0.000 0.424 161 I N -2.068 118.415 120.570 -0.145 0.000 3.904 161 I HA 0.140 4.412 4.170 0.171 0.000 0.333 161 I C 0.915 176.805 176.117 -0.378 0.000 1.361 161 I CA -0.162 60.991 61.300 -0.245 0.000 1.116 161 I CB -0.109 37.865 38.000 -0.044 0.000 1.028 161 I HN 0.080 nan 8.210 nan 0.000 0.398 162 Q N 2.369 122.096 119.800 -0.122 0.000 2.472 162 Q HA 0.283 4.725 4.340 0.171 0.000 0.227 162 Q C -1.289 174.868 176.000 0.261 0.000 1.156 162 Q CA -0.605 55.182 55.803 -0.028 0.000 0.924 162 Q CB 0.410 29.144 28.738 -0.007 0.000 1.354 162 Q HN 0.260 nan 8.270 nan 0.000 0.525 163 F N 2.733 122.731 119.950 0.081 0.000 2.385 163 F HA 0.433 5.062 4.527 0.169 0.000 0.336 163 F C 0.435 176.335 175.800 0.167 0.000 1.100 163 F CA -1.081 57.023 58.000 0.174 0.000 1.116 163 F CB 1.129 40.287 39.000 0.264 0.000 1.166 163 F HN 0.546 nan 8.300 nan 0.000 0.511 164 E N 0.126 120.550 120.200 0.374 0.000 2.396 164 E HA 0.429 4.882 4.350 0.171 0.000 0.280 164 E C -2.105 174.622 176.600 0.211 0.000 1.065 164 E CA -1.023 55.526 56.400 0.248 0.000 0.831 164 E CB 1.532 31.328 29.700 0.160 0.000 1.272 164 E HN 0.551 nan 8.360 nan 0.000 0.443 165 C N 2.857 122.247 119.300 0.151 0.000 2.293 165 C HA 0.672 5.235 4.460 0.171 0.000 0.323 165 C C -0.684 174.361 174.990 0.093 0.000 1.240 165 C CA -0.152 58.953 59.018 0.144 0.000 1.497 165 C CB -0.633 27.208 27.740 0.167 0.000 2.171 165 C HN 0.715 nan 8.230 nan 0.000 0.465 166 K N 3.951 124.415 120.400 0.106 0.000 2.409 166 K HA 0.932 5.355 4.320 0.171 0.000 0.252 166 K C -1.021 175.606 176.600 0.046 0.000 1.036 166 K CA -0.319 55.996 56.287 0.047 0.000 0.871 166 K CB 1.937 34.435 32.500 -0.003 0.000 1.374 166 K HN 0.739 nan 8.250 nan 0.000 0.459 167 S N -0.444 115.220 115.700 -0.060 0.000 2.587 167 S HA 0.509 5.082 4.470 0.171 0.000 0.269 167 S C -1.123 173.362 174.600 -0.192 0.000 1.154 167 S CA -1.036 57.126 58.200 -0.063 0.000 0.824 167 S CB 0.206 63.484 63.200 0.130 0.000 1.118 167 S HN 0.394 nan 8.310 nan 0.000 0.462 168 F N 1.764 121.780 119.950 0.109 0.000 2.443 168 F HA 0.614 5.245 4.527 0.172 0.000 0.353 168 F C 1.457 177.319 175.800 0.103 0.000 1.101 168 F CA 0.557 58.596 58.000 0.066 0.000 1.226 168 F CB 0.642 39.665 39.000 0.039 0.000 1.140 168 F HN 0.973 nan 8.300 nan 0.000 0.557 169 G N 1.241 110.204 108.800 0.272 0.000 2.588 169 G HA2 0.196 4.258 3.960 0.171 0.000 0.281 169 G HA3 0.196 4.258 3.960 0.171 0.000 0.281 169 G C -1.301 173.739 174.900 0.234 0.000 1.236 169 G CA -0.270 44.960 45.100 0.217 0.000 0.969 169 G HN 0.678 nan 8.290 nan 0.000 0.504 170 H N -1.077 118.056 119.070 0.105 0.000 2.679 170 H HA 0.270 4.928 4.556 0.170 0.000 0.367 170 H C 0.771 176.135 175.328 0.060 0.000 1.162 170 H CA -0.374 55.723 56.048 0.081 0.000 1.181 170 H CB 2.409 32.223 29.762 0.086 0.000 1.693 170 H HN 0.688 nan 8.280 nan 0.000 0.538 171 E N 1.611 121.640 120.200 -0.285 0.000 2.118 171 E HA -0.103 4.349 4.350 0.171 0.000 0.195 171 E C 0.804 177.454 176.600 0.083 0.000 0.992 171 E CA 1.611 57.952 56.400 -0.097 0.000 0.804 171 E CB 0.490 30.077 29.700 -0.189 0.000 0.741 171 E HN 0.424 nan 8.360 nan 0.000 0.458 172 V N -0.167 119.928 119.914 0.302 0.000 3.250 172 V HA 0.140 4.362 4.120 0.171 0.000 0.240 172 V C 0.594 176.803 176.094 0.191 0.000 1.275 172 V CA 0.003 62.443 62.300 0.235 0.000 1.206 172 V CB 0.395 32.353 31.823 0.225 0.000 0.976 172 V HN 0.066 nan 8.190 nan 0.000 0.467 173 L N 1.440 122.809 121.223 0.245 0.000 2.312 173 L HA 0.406 4.849 4.340 0.171 0.000 0.281 173 L C -0.219 176.669 176.870 0.029 0.000 1.070 173 L CA 0.003 54.814 54.840 -0.049 0.000 0.805 173 L CB 0.620 42.449 42.059 -0.383 0.000 1.174 173 L HN 0.204 nan 8.230 nan 0.000 0.434 174 N N 3.106 121.806 118.700 -0.001 0.000 2.918 174 N HA 0.221 5.063 4.740 0.171 0.000 0.247 174 N C 0.923 176.468 175.510 0.059 0.000 1.117 174 N CA -0.261 52.827 53.050 0.062 0.000 1.005 174 N CB 0.662 39.203 38.487 0.091 0.000 1.297 174 N HN 0.571 nan 8.380 nan 0.000 0.513 175 L N 0.274 121.549 121.223 0.087 0.000 2.131 175 L HA -0.148 4.294 4.340 0.171 0.000 0.210 175 L C 2.411 179.392 176.870 0.186 0.000 1.092 175 L CA 1.098 56.014 54.840 0.127 0.000 0.759 175 L CB -0.574 41.601 42.059 0.194 0.000 0.903 175 L HN 0.598 nan 8.230 nan 0.000 0.435 176 T N -3.292 111.371 114.554 0.181 0.000 3.113 176 T HA 0.002 4.455 4.350 0.171 0.000 0.256 176 T C 1.370 176.203 174.700 0.222 0.000 1.131 176 T CA 0.226 62.444 62.100 0.197 0.000 1.074 176 T CB -0.001 68.968 68.868 0.168 0.000 0.944 176 T HN 0.346 nan 8.240 nan 0.000 0.516 177 R N 0.987 121.638 120.500 0.253 0.000 2.592 177 R HA 0.250 4.692 4.340 0.171 0.000 0.439 177 R C 0.281 176.853 176.300 0.453 0.000 0.995 177 R CA -0.061 56.287 56.100 0.413 0.000 1.141 177 R CB 0.254 30.795 30.300 0.402 0.000 1.495 177 R HN 0.366 nan 8.270 nan 0.000 0.579 178 N N -0.465 118.394 118.700 0.265 0.000 2.241 178 N HA 0.081 4.924 4.740 0.171 0.000 0.238 178 N C 0.905 176.522 175.510 0.177 0.000 1.244 178 N CA 0.402 53.523 53.050 0.118 0.000 0.880 178 N CB 1.088 39.469 38.487 -0.175 0.000 1.179 178 N HN 0.200 nan 8.380 nan 0.000 0.513 179 G N 0.343 109.370 108.800 0.378 0.000 2.245 179 G HA2 -0.409 3.653 3.960 0.171 0.000 0.264 179 G HA3 -0.409 3.653 3.960 0.171 0.000 0.264 179 G C 0.536 175.663 174.900 0.378 0.000 0.985 179 G CA 0.731 46.095 45.100 0.441 0.000 0.625 179 G HN 0.332 nan 8.290 nan 0.000 0.536 180 Y N 0.902 121.266 120.300 0.107 0.000 2.220 180 Y HA 0.363 5.018 4.550 0.175 0.000 0.291 180 Y C 2.243 178.274 175.900 0.219 0.000 1.129 180 Y CA 1.440 59.623 58.100 0.139 0.000 1.161 180 Y CB -0.680 37.879 38.460 0.164 0.000 0.997 180 Y HN 1.394 nan 8.280 nan 0.000 0.522 181 G N -0.146 108.878 108.800 0.372 0.000 2.758 181 G HA2 0.084 4.146 3.960 0.171 0.000 0.686 181 G HA3 0.084 4.146 3.960 0.171 0.000 0.686 181 G C -0.505 174.555 174.900 0.267 0.000 1.389 181 G CA -0.266 44.996 45.100 0.271 0.000 0.845 181 G HN 0.773 nan 8.290 nan 0.000 0.572 182 S N -1.166 114.670 115.700 0.227 0.000 2.570 182 S HA 0.784 5.357 4.470 0.171 0.000 0.270 182 S C -0.214 174.513 174.600 0.213 0.000 1.149 182 S CA 0.036 58.375 58.200 0.232 0.000 0.837 182 S CB 1.723 65.069 63.200 0.243 0.000 1.124 182 S HN 1.605 nan 8.310 nan 0.000 0.465 183 T N 3.369 118.060 114.554 0.229 0.000 2.908 183 T HA 0.164 4.617 4.350 0.171 0.000 0.301 183 T C -0.340 174.483 174.700 0.204 0.000 1.019 183 T CA 0.173 62.388 62.100 0.192 0.000 1.152 183 T CB -0.051 68.948 68.868 0.218 0.000 0.966 183 T HN 0.483 nan 8.240 nan 0.000 0.540 184 Q N 2.206 122.066 119.800 0.100 0.000 2.293 184 Q HA 0.339 4.782 4.340 0.171 0.000 0.261 184 Q C -1.115 174.885 176.000 0.001 0.000 0.960 184 Q CA -0.403 55.475 55.803 0.125 0.000 0.882 184 Q CB 1.532 30.342 28.738 0.120 0.000 1.275 184 Q HN 0.652 nan 8.270 nan 0.000 0.445 185 Y N 1.828 122.170 120.300 0.071 0.000 2.356 185 Y HA 0.420 5.071 4.550 0.169 0.000 0.334 185 Y C 0.217 176.180 175.900 0.105 0.000 0.958 185 Y CA -0.455 57.698 58.100 0.088 0.000 1.196 185 Y CB 1.064 39.540 38.460 0.027 0.000 1.137 185 Y HN 0.423 nan 8.280 nan 0.000 0.485 186 I N 4.977 125.683 120.570 0.226 0.000 2.312 186 I HA 0.345 4.618 4.170 0.171 0.000 0.290 186 I C -0.001 176.271 176.117 0.258 0.000 1.008 186 I CA -0.675 60.755 61.300 0.217 0.000 1.226 186 I CB 0.756 38.848 38.000 0.154 0.000 1.371 186 I HN 0.451 nan 8.210 nan 0.000 0.468 187 R N 6.069 126.721 120.500 0.253 0.000 2.370 187 R HA 0.430 4.873 4.340 0.171 0.000 0.309 187 R C -1.038 175.370 176.300 0.180 0.000 1.059 187 R CA 0.109 56.356 56.100 0.246 0.000 0.981 187 R CB 0.538 30.984 30.300 0.242 0.000 0.972 187 R HN 0.438 nan 8.270 nan 0.000 0.437 188 F N 0.900 120.766 119.950 -0.139 0.000 2.665 188 F HA 0.318 4.947 4.527 0.170 0.000 0.308 188 F C -1.263 174.337 175.800 -0.333 0.000 1.112 188 F CA -0.540 57.072 58.000 -0.646 0.000 0.972 188 F CB 2.113 40.892 39.000 -0.368 0.000 1.295 188 F HN 0.376 nan 8.300 nan 0.000 0.440 189 S N 5.389 120.105 115.700 -1.640 0.000 2.538 189 S HA 0.573 5.146 4.470 0.171 0.000 0.288 189 S C -2.461 171.556 174.600 -0.972 0.000 1.108 189 S CA -1.551 56.291 58.200 -0.597 0.000 0.971 189 S CB 2.105 65.424 63.200 0.199 0.000 1.041 189 S HN 0.517 nan 8.310 nan 0.000 0.483 190 P HA 0.210 nan 4.420 nan 0.000 0.249 190 P C -0.087 177.117 177.300 -0.160 0.000 1.229 190 P CA 0.275 63.243 63.100 -0.219 0.000 0.788 190 P CB 0.174 31.790 31.700 -0.140 0.000 1.072 191 D N -0.760 119.567 120.400 -0.121 0.000 2.349 191 D HA 0.152 4.895 4.640 0.171 0.000 0.214 191 D C 0.136 175.976 176.300 -0.766 0.000 1.063 191 D CA 0.558 54.350 54.000 -0.347 0.000 0.847 191 D CB 0.147 40.785 40.800 -0.270 0.000 0.933 191 D HN 0.215 nan 8.370 nan 0.000 0.513 192 F N -0.763 119.100 119.950 -0.146 0.000 2.613 192 F HA 0.432 5.062 4.527 0.172 0.000 0.310 192 F C 0.414 176.042 175.800 -0.286 0.000 1.085 192 F CA -0.783 57.092 58.000 -0.209 0.000 0.945 192 F CB 2.389 41.231 39.000 -0.262 0.000 1.298 192 F HN -0.451 nan 8.300 nan 0.000 0.455 193 T N 0.471 114.902 114.554 -0.205 0.000 2.754 193 T HA 0.710 5.162 4.350 0.171 0.000 0.296 193 T C -1.905 172.403 174.700 -0.653 0.000 1.205 193 T CA -0.548 61.264 62.100 -0.480 0.000 1.009 193 T CB 0.842 69.756 68.868 0.077 0.000 1.368 193 T HN 0.235 nan 8.240 nan 0.000 0.509 194 F N 0.479 120.644 119.950 0.358 0.000 2.492 194 F HA 0.702 5.333 4.527 0.174 0.000 0.327 194 F C 1.014 177.081 175.800 0.444 0.000 1.079 194 F CA -0.891 57.308 58.000 0.332 0.000 0.967 194 F CB 1.562 40.693 39.000 0.219 0.000 1.169 194 F HN 0.649 nan 8.300 nan 0.000 0.472 195 G N 1.307 110.448 108.800 0.568 0.000 2.367 195 G HA2 0.594 4.656 3.960 0.171 0.000 0.314 195 G HA3 0.594 4.656 3.960 0.171 0.000 0.314 195 G C -1.501 173.667 174.900 0.446 0.000 1.130 195 G CA -0.420 44.977 45.100 0.495 0.000 0.864 195 G HN 0.567 nan 8.290 nan 0.000 0.486 196 F N -0.743 119.359 119.950 0.253 0.000 2.692 196 F HA 0.785 5.415 4.527 0.173 0.000 0.320 196 F C -0.609 175.316 175.800 0.209 0.000 1.123 196 F CA -1.572 56.551 58.000 0.206 0.000 0.961 196 F CB 1.511 40.613 39.000 0.171 0.000 1.383 196 F HN 0.263 nan 8.300 nan 0.000 0.483 197 E N 1.233 121.593 120.200 0.267 0.000 2.199 197 E HA 0.144 4.596 4.350 0.171 0.000 0.269 197 E C 0.425 177.160 176.600 0.226 0.000 0.899 197 E CA -0.342 56.156 56.400 0.163 0.000 0.772 197 E CB 1.904 31.694 29.700 0.148 0.000 1.155 197 E HN 0.829 nan 8.360 nan 0.000 0.408 198 E N 0.931 121.218 120.200 0.146 0.000 2.274 198 E HA -0.039 4.414 4.350 0.171 0.000 0.194 198 E C -0.051 176.601 176.600 0.087 0.000 0.996 198 E CA 0.452 56.896 56.400 0.072 0.000 0.840 198 E CB 0.139 29.841 29.700 0.004 0.000 0.772 198 E HN 0.025 nan 8.360 nan 0.000 0.491 199 S N 1.385 117.144 115.700 0.098 0.000 2.475 199 S HA 0.187 4.760 4.470 0.171 0.000 0.281 199 S C 0.822 175.471 174.600 0.082 0.000 1.198 199 S CA -0.591 57.656 58.200 0.078 0.000 1.063 199 S CB 1.398 64.639 63.200 0.069 0.000 0.972 199 S HN 0.184 nan 8.310 nan 0.000 0.486 200 L N 4.700 125.962 121.223 0.065 0.000 2.042 200 L HA -0.162 4.281 4.340 0.171 0.000 0.210 200 L C 2.404 179.309 176.870 0.058 0.000 1.076 200 L CA 1.944 56.818 54.840 0.057 0.000 0.749 200 L CB -0.614 41.466 42.059 0.035 0.000 0.893 200 L HN 0.879 nan 8.230 nan 0.000 0.432 201 E N -1.688 118.544 120.200 0.053 0.000 2.204 201 E HA -0.154 4.299 4.350 0.171 0.000 0.194 201 E C 1.864 178.498 176.600 0.057 0.000 0.989 201 E CA 1.481 57.914 56.400 0.055 0.000 0.824 201 E CB -0.506 29.224 29.700 0.048 0.000 0.756 201 E HN 0.414 nan 8.360 nan 0.000 0.477 202 V N 1.714 121.664 119.914 0.060 0.000 2.346 202 V HA -0.185 4.038 4.120 0.171 0.000 0.244 202 V C 2.008 178.148 176.094 0.077 0.000 1.037 202 V CA 1.970 64.304 62.300 0.057 0.000 1.029 202 V CB -0.513 31.348 31.823 0.063 0.000 0.663 202 V HN 0.217 nan 8.190 nan 0.000 0.454 203 D N 0.700 121.164 120.400 0.106 0.000 2.178 203 D HA -0.153 4.589 4.640 0.171 0.000 0.201 203 D C 1.990 178.373 176.300 0.138 0.000 0.980 203 D CA 1.738 55.823 54.000 0.142 0.000 0.842 203 D CB -0.016 40.881 40.800 0.162 0.000 0.948 203 D HN 0.573 nan 8.370 nan 0.000 0.472 204 T N -2.689 111.932 114.554 0.113 0.000 3.188 204 T HA 0.072 4.525 4.350 0.171 0.000 0.250 204 T C 0.441 175.277 174.700 0.227 0.000 1.077 204 T CA -0.631 61.560 62.100 0.151 0.000 0.967 204 T CB -0.174 68.732 68.868 0.063 0.000 1.006 204 T HN -0.066 nan 8.240 nan 0.000 0.552 205 N N 1.954 120.688 118.700 0.055 0.000 2.372 205 N HA 0.287 5.130 4.740 0.171 0.000 0.285 205 N C -2.318 172.891 175.510 -0.501 0.000 1.008 205 N CA -2.165 50.704 53.050 -0.303 0.000 0.880 205 N CB 2.793 41.166 38.487 -0.191 0.000 1.239 205 N HN -0.051 nan 8.380 nan 0.000 0.484 206 P HA 0.051 nan 4.420 nan 0.000 0.241 206 P C 0.866 177.958 177.300 -0.345 0.000 1.191 206 P CA 0.574 63.053 63.100 -1.035 0.000 0.771 206 P CB 0.525 31.211 31.700 -1.690 0.000 0.929 207 L N -1.781 119.236 121.223 -0.344 0.000 2.616 207 L HA 0.273 4.716 4.340 0.171 0.000 0.229 207 L C 0.979 177.813 176.870 -0.061 0.000 1.110 207 L CA 0.099 54.860 54.840 -0.133 0.000 0.884 207 L CB 0.050 42.039 42.059 -0.117 0.000 1.115 207 L HN -0.113 nan 8.230 nan 0.000 0.481 208 L N -0.227 120.958 121.223 -0.065 0.000 2.354 208 L HA 0.797 5.240 4.340 0.171 0.000 0.269 208 L C 0.013 176.897 176.870 0.023 0.000 1.005 208 L CA -0.707 54.124 54.840 -0.014 0.000 0.819 208 L CB 1.962 44.013 42.059 -0.014 0.000 1.311 208 L HN 0.073 nan 8.230 nan 0.000 0.423 209 G N 1.222 110.040 108.800 0.029 0.000 2.785 209 G HA2 0.098 4.161 3.960 0.171 0.000 0.686 209 G HA3 0.098 4.161 3.960 0.171 0.000 0.686 209 G C -0.056 174.869 174.900 0.042 0.000 1.155 209 G CA -0.183 44.943 45.100 0.043 0.000 0.760 209 G HN 0.971 nan 8.290 nan 0.000 0.624 210 A N 0.736 123.570 122.820 0.024 0.000 2.348 210 A HA 0.724 5.147 4.320 0.171 0.000 0.224 210 A C 1.960 179.555 177.584 0.018 0.000 1.227 210 A CA 1.438 53.476 52.037 0.003 0.000 0.885 210 A CB -0.167 18.823 19.000 -0.017 0.000 0.933 210 A HN 2.988 nan 8.150 nan 0.000 0.506 211 G N 0.507 109.337 108.800 0.051 0.000 2.742 211 G HA2 -0.200 3.863 3.960 0.171 0.000 0.257 211 G HA3 -0.200 3.863 3.960 0.171 0.000 0.257 211 G C 0.454 175.360 174.900 0.010 0.000 1.143 211 G CA 0.459 45.611 45.100 0.086 0.000 1.064 211 G HN 0.528 nan 8.290 nan 0.000 0.529 212 K N -0.770 119.563 120.400 -0.112 0.000 2.097 212 K HA 0.199 4.621 4.320 0.171 0.000 0.205 212 K C 0.529 176.747 176.600 -0.636 0.000 1.050 212 K CA 0.688 56.785 56.287 -0.317 0.000 0.938 212 K CB 0.020 32.349 32.500 -0.286 0.000 0.718 212 K HN 0.341 nan 8.250 nan 0.000 0.442 213 F N 0.267 119.884 119.950 -0.555 0.000 2.458 213 F HA 0.466 5.096 4.527 0.171 0.000 0.330 213 F C -0.019 175.364 175.800 -0.694 0.000 1.082 213 F CA -1.112 56.441 58.000 -0.746 0.000 0.995 213 F CB 1.734 40.116 39.000 -1.031 0.000 1.170 213 F HN -0.084 nan 8.300 nan 0.000 0.478 214 A N 1.578 124.184 122.820 -0.357 0.000 2.304 214 A HA 0.583 5.005 4.320 0.171 0.000 0.323 214 A C -0.291 177.512 177.584 0.364 0.000 1.195 214 A CA -0.606 51.340 52.037 -0.152 0.000 0.826 214 A CB 0.274 18.817 19.000 -0.763 0.000 1.184 214 A HN 0.702 nan 8.150 nan 0.000 0.496 215 T N 2.146 117.035 114.554 0.559 0.000 2.902 215 T HA 0.060 4.512 4.350 0.171 0.000 0.301 215 T C 0.141 175.130 174.700 0.482 0.000 1.012 215 T CA 0.434 62.847 62.100 0.521 0.000 1.151 215 T CB 0.141 69.291 68.868 0.470 0.000 0.946 215 T HN 0.655 nan 8.240 nan 0.000 0.542 216 D N 4.062 124.725 120.400 0.439 0.000 2.371 216 D HA 0.092 4.835 4.640 0.171 0.000 0.256 216 D C -1.418 175.054 176.300 0.287 0.000 1.193 216 D CA -2.212 52.044 54.000 0.425 0.000 0.881 216 D CB 1.431 42.398 40.800 0.278 0.000 1.143 216 D HN 0.149 nan 8.370 nan 0.000 0.473 217 P HA -0.075 nan 4.420 nan 0.000 0.225 217 P C 0.904 178.286 177.300 0.136 0.000 1.148 217 P CA 0.775 64.020 63.100 0.241 0.000 0.779 217 P CB 0.142 31.926 31.700 0.140 0.000 0.780 218 A N -0.329 122.476 122.820 -0.025 0.000 1.933 218 A HA -0.143 4.279 4.320 0.171 0.000 0.218 218 A C 2.296 179.814 177.584 -0.110 0.000 1.175 218 A CA 1.675 53.585 52.037 -0.212 0.000 0.628 218 A CB -1.617 17.036 19.000 -0.577 0.000 0.814 218 A HN 0.068 nan 8.150 nan 0.000 0.444 219 V N -0.332 119.603 119.914 0.034 0.000 2.295 219 V HA -0.223 4.000 4.120 0.171 0.000 0.246 219 V C 2.729 178.901 176.094 0.131 0.000 1.049 219 V CA 2.464 64.868 62.300 0.174 0.000 1.024 219 V CB -1.355 30.612 31.823 0.240 0.000 0.648 219 V HN 0.596 nan 8.190 nan 0.000 0.447 220 T N 0.581 115.265 114.554 0.216 0.000 2.746 220 T HA -0.181 4.271 4.350 0.171 0.000 0.267 220 T C 1.897 176.727 174.700 0.216 0.000 1.039 220 T CA 1.809 64.108 62.100 0.332 0.000 1.142 220 T CB -0.348 68.876 68.868 0.593 0.000 0.866 220 T HN 0.286 nan 8.240 nan 0.000 0.444 221 L N 1.509 122.705 121.223 -0.046 0.000 2.056 221 L HA 0.136 4.579 4.340 0.171 0.000 0.207 221 L C 2.631 179.262 176.870 -0.398 0.000 1.078 221 L CA 1.803 56.332 54.840 -0.517 0.000 0.749 221 L CB -1.154 40.330 42.059 -0.960 0.000 0.901 221 L HN 0.222 nan 8.230 nan 0.000 0.433 222 A N -1.211 121.371 122.820 -0.397 0.000 1.908 222 A HA -0.350 4.073 4.320 0.171 0.000 0.218 222 A C 2.279 179.652 177.584 -0.352 0.000 1.181 222 A CA 1.998 53.675 52.037 -0.598 0.000 0.627 222 A CB -1.199 17.154 19.000 -1.079 0.000 0.818 222 A HN 0.763 nan 8.150 nan 0.000 0.445 223 H N -0.419 118.516 119.070 -0.225 0.000 2.289 223 H HA -0.162 4.496 4.556 0.171 0.000 0.296 223 H C 1.982 177.219 175.328 -0.152 0.000 1.091 223 H CA 2.039 58.005 56.048 -0.138 0.000 1.274 223 H CB 0.102 29.880 29.762 0.026 0.000 1.364 223 H HN 0.414 nan 8.280 nan 0.000 0.490 224 E N 0.472 120.769 120.200 0.163 0.000 2.106 224 E HA -0.118 4.335 4.350 0.171 0.000 0.192 224 E C 2.576 179.173 176.600 -0.005 0.000 0.984 224 E CA 0.743 57.253 56.400 0.182 0.000 0.806 224 E CB -0.190 29.622 29.700 0.186 0.000 0.750 224 E HN 0.575 nan 8.360 nan 0.000 0.458 225 L N 0.396 121.524 121.223 -0.159 0.000 2.131 225 L HA -0.141 4.301 4.340 0.171 0.000 0.210 225 L C 2.471 179.215 176.870 -0.209 0.000 1.092 225 L CA 0.779 55.504 54.840 -0.191 0.000 0.759 225 L CB -0.370 41.504 42.059 -0.310 0.000 0.903 225 L HN 0.082 nan 8.230 nan 0.000 0.435 226 I N -1.219 119.171 120.570 -0.299 0.000 2.252 226 I HA -0.289 3.983 4.170 0.171 0.000 0.245 226 I C 2.650 178.395 176.117 -0.620 0.000 1.102 226 I CA 0.947 62.002 61.300 -0.408 0.000 1.385 226 I CB -0.470 37.286 38.000 -0.408 0.000 1.064 226 I HN 0.298 nan 8.210 nan 0.000 0.414 227 H N 0.710 119.549 119.070 -0.386 0.000 2.319 227 H HA -0.115 4.542 4.556 0.168 0.000 0.299 227 H C 2.364 177.614 175.328 -0.132 0.000 1.092 227 H CA 1.652 57.548 56.048 -0.253 0.000 1.302 227 H CB -0.437 29.300 29.762 -0.042 0.000 1.373 227 H HN 0.363 nan 8.280 nan 0.000 0.497 228 A N 0.779 123.631 122.820 0.053 0.000 1.933 228 A HA -0.114 4.309 4.320 0.171 0.000 0.218 228 A C 2.856 180.500 177.584 0.100 0.000 1.175 228 A CA 1.643 53.731 52.037 0.085 0.000 0.628 228 A CB -1.135 17.907 19.000 0.069 0.000 0.814 228 A HN 0.481 nan 8.150 nan 0.000 0.444 229 G N -0.830 107.987 108.800 0.028 0.000 2.421 229 G HA2 -0.255 3.808 3.960 0.171 0.000 0.216 229 G HA3 -0.255 3.808 3.960 0.171 0.000 0.216 229 G C 1.337 176.404 174.900 0.279 0.000 1.171 229 G CA 1.203 46.394 45.100 0.151 0.000 0.775 229 G HN 0.800 nan 8.290 nan 0.000 0.543 230 H N 0.106 119.265 119.070 0.148 0.000 2.319 230 H HA -0.019 4.643 4.556 0.178 0.000 0.299 230 H C 2.970 178.406 175.328 0.181 0.000 1.092 230 H CA 1.170 57.288 56.048 0.116 0.000 1.302 230 H CB 0.052 29.844 29.762 0.050 0.000 1.373 230 H HN 0.243 nan 8.280 nan 0.000 0.497 231 R N 0.388 121.064 120.500 0.293 0.000 2.115 231 R HA -0.024 4.418 4.340 0.171 0.000 0.226 231 R C 2.256 178.701 176.300 0.242 0.000 1.100 231 R CA 0.623 56.866 56.100 0.239 0.000 0.980 231 R CB -0.026 30.388 30.300 0.190 0.000 0.875 231 R HN 0.269 nan 8.270 nan 0.000 0.445 232 L N -0.753 120.618 121.223 0.246 0.000 2.201 232 L HA -0.135 4.308 4.340 0.171 0.000 0.212 232 L C 1.252 178.168 176.870 0.076 0.000 1.105 232 L CA 1.070 56.009 54.840 0.165 0.000 0.775 232 L CB -0.075 42.061 42.059 0.129 0.000 0.913 232 L HN 0.186 nan 8.230 nan 0.000 0.440 233 Y N -0.248 120.189 120.300 0.228 0.000 2.466 233 Y HA 0.220 4.871 4.550 0.168 0.000 0.272 233 Y C 1.720 177.857 175.900 0.396 0.000 1.169 233 Y CA 0.245 58.529 58.100 0.307 0.000 1.285 233 Y CB -0.066 38.592 38.460 0.329 0.000 1.078 233 Y HN 0.196 nan 8.280 nan 0.000 0.523 234 G N 1.879 110.912 108.800 0.387 0.000 2.273 234 G HA2 -0.305 3.758 3.960 0.171 0.000 0.280 234 G HA3 -0.305 3.758 3.960 0.171 0.000 0.280 234 G C 0.587 175.637 174.900 0.251 0.000 1.047 234 G CA 0.778 46.081 45.100 0.338 0.000 0.869 234 G HN 0.678 nan 8.290 nan 0.000 0.502 235 I N -3.119 117.496 120.570 0.074 0.000 3.833 235 I HA 0.751 5.023 4.170 0.171 0.000 0.328 235 I C 1.022 176.854 176.117 -0.476 0.000 1.554 235 I CA -0.202 60.768 61.300 -0.549 0.000 1.116 235 I CB 0.413 38.207 38.000 -0.343 0.000 1.182 235 I HN 0.338 nan 8.210 nan 0.000 0.459 236 A N 1.981 124.754 122.820 -0.079 0.000 2.498 236 A HA 0.495 4.917 4.320 0.171 0.000 0.239 236 A C 0.131 177.728 177.584 0.021 0.000 1.068 236 A CA -0.057 51.986 52.037 0.010 0.000 0.766 236 A CB 0.095 19.169 19.000 0.122 0.000 1.003 236 A HN 0.485 nan 8.150 nan 0.000 0.497 237 I N 2.502 123.043 120.570 -0.047 0.000 2.441 237 I HA 0.028 4.301 4.170 0.171 0.000 0.287 237 I C 0.819 176.928 176.117 -0.013 0.000 1.049 237 I CA -0.522 60.714 61.300 -0.106 0.000 1.381 237 I CB 0.479 38.291 38.000 -0.314 0.000 1.409 237 I HN 0.690 nan 8.210 nan 0.000 0.523 238 N N 8.868 127.579 118.700 0.017 0.000 2.294 238 N HA -0.050 4.792 4.740 0.171 0.000 0.263 238 N C -1.689 173.820 175.510 -0.001 0.000 1.281 238 N CA -0.862 52.207 53.050 0.031 0.000 0.846 238 N CB 1.015 39.520 38.487 0.030 0.000 1.061 238 N HN 0.301 nan 8.380 nan 0.000 0.478 239 P HA -0.105 nan 4.420 nan 0.000 0.226 239 P C 0.460 177.743 177.300 -0.028 0.000 1.146 239 P CA 0.967 64.065 63.100 -0.003 0.000 0.773 239 P CB 0.041 31.747 31.700 0.011 0.000 0.772 240 N N -1.133 117.549 118.700 -0.031 0.000 2.398 240 N HA -0.053 4.790 4.740 0.171 0.000 0.188 240 N C 0.305 175.753 175.510 -0.102 0.000 1.122 240 N CA 0.295 53.316 53.050 -0.047 0.000 0.866 240 N CB -0.377 38.098 38.487 -0.021 0.000 0.970 240 N HN -0.113 nan 8.380 nan 0.000 0.462 241 R N 1.288 121.695 120.500 -0.156 0.000 2.204 241 R HA 0.354 4.796 4.340 0.171 0.000 0.341 241 R C -0.406 175.486 176.300 -0.682 0.000 1.035 241 R CA -0.573 55.305 56.100 -0.370 0.000 0.887 241 R CB 0.872 31.048 30.300 -0.205 0.000 1.114 241 R HN 0.168 nan 8.270 nan 0.000 0.473 242 V N -0.132 119.386 119.914 -0.659 0.000 3.040 242 V HA 0.618 4.841 4.120 0.171 0.000 0.312 242 V C -0.733 175.263 176.094 -0.163 0.000 1.115 242 V CA -1.327 60.744 62.300 -0.382 0.000 0.998 242 V CB 2.501 34.256 31.823 -0.112 0.000 1.042 242 V HN 0.531 nan 8.190 nan 0.000 0.433 243 F N 2.322 122.297 119.950 0.042 0.000 2.404 243 F HA 0.547 5.165 4.527 0.151 0.000 0.354 243 F C 0.558 176.392 175.800 0.057 0.000 1.122 243 F CA -0.573 57.539 58.000 0.187 0.000 1.080 243 F CB 1.185 40.349 39.000 0.274 0.000 1.131 243 F HN 0.777 nan 8.300 nan 0.000 0.471 244 K N 6.927 127.043 120.400 -0.474 0.000 2.278 244 K HA 0.257 4.680 4.320 0.171 0.000 0.289 244 K C -0.977 175.113 176.600 -0.850 0.000 1.080 244 K CA -0.381 55.636 56.287 -0.450 0.000 0.934 244 K CB 0.373 32.703 32.500 -0.283 0.000 1.093 244 K HN 0.564 nan 8.250 nan 0.000 0.459 245 V N 5.234 124.826 119.914 -0.537 0.000 2.540 245 V HA -0.064 4.158 4.120 0.171 0.000 0.297 245 V C 0.582 176.480 176.094 -0.326 0.000 1.024 245 V CA 0.134 62.143 62.300 -0.486 0.000 1.105 245 V CB 0.317 32.108 31.823 -0.055 0.000 0.938 245 V HN 0.944 nan 8.190 nan 0.000 0.482 246 N N 1.993 120.499 118.700 -0.324 0.000 2.365 246 N HA 0.038 4.881 4.740 0.171 0.000 0.257 246 N C 0.436 175.923 175.510 -0.039 0.000 1.287 246 N CA 0.148 53.115 53.050 -0.139 0.000 0.882 246 N CB 0.548 38.956 38.487 -0.130 0.000 1.250 246 N HN 0.636 nan 8.380 nan 0.000 0.507 247 T N -3.658 110.874 114.554 -0.037 0.000 3.288 247 T HA 0.288 4.740 4.350 0.171 0.000 0.293 247 T C -0.174 174.515 174.700 -0.017 0.000 1.008 247 T CA -0.614 61.501 62.100 0.024 0.000 0.929 247 T CB -0.289 68.654 68.868 0.126 0.000 1.152 247 T HN 0.148 nan 8.240 nan 0.000 0.517 248 N N 0.394 119.071 118.700 -0.038 0.000 2.572 248 N HA 0.439 5.281 4.740 0.171 0.000 0.287 248 N C 0.780 176.326 175.510 0.060 0.000 1.136 248 N CA 0.076 53.128 53.050 0.003 0.000 0.900 248 N CB 1.909 40.314 38.487 -0.138 0.000 1.484 248 N HN 0.113 nan 8.380 nan 0.000 0.526 249 A N 3.215 126.018 122.820 -0.028 0.000 1.972 249 A HA -0.124 4.299 4.320 0.171 0.000 0.219 249 A C 1.027 178.497 177.584 -0.191 0.000 1.169 249 A CA 1.302 53.239 52.037 -0.167 0.000 0.635 249 A CB -0.506 18.292 19.000 -0.337 0.000 0.810 249 A HN 0.723 nan 8.150 nan 0.000 0.446 250 Y N -2.088 118.207 120.300 -0.007 0.000 2.220 250 Y HA -0.140 4.512 4.550 0.170 0.000 0.291 250 Y C 2.253 178.265 175.900 0.187 0.000 1.129 250 Y CA 1.436 59.428 58.100 -0.180 0.000 1.161 250 Y CB -0.809 37.305 38.460 -0.577 0.000 0.997 250 Y HN 0.396 nan 8.280 nan 0.000 0.522 251 Y N 0.513 120.955 120.300 0.236 0.000 2.128 251 Y HA -0.295 4.355 4.550 0.167 0.000 0.284 251 Y C 2.298 178.269 175.900 0.118 0.000 1.154 251 Y CA 1.663 59.866 58.100 0.171 0.000 1.149 251 Y CB -0.234 38.248 38.460 0.036 0.000 0.976 251 Y HN 0.189 nan 8.280 nan 0.000 0.505 252 E N -0.328 119.995 120.200 0.205 0.000 2.106 252 E HA -0.214 4.238 4.350 0.171 0.000 0.192 252 E C 2.057 178.719 176.600 0.102 0.000 0.984 252 E CA 1.357 57.816 56.400 0.097 0.000 0.806 252 E CB -0.218 29.502 29.700 0.032 0.000 0.750 252 E HN 0.535 nan 8.360 nan 0.000 0.458 253 M N 0.213 119.900 119.600 0.145 0.000 2.213 253 M HA -0.103 4.479 4.480 0.171 0.000 0.263 253 M C 1.870 178.278 176.300 0.179 0.000 1.062 253 M CA 1.049 56.448 55.300 0.165 0.000 1.105 253 M CB 0.148 32.896 32.600 0.246 0.000 1.385 253 M HN -0.070 nan 8.290 nan 0.000 0.417 254 S N -0.616 115.226 115.700 0.237 0.000 2.548 254 S HA 0.205 4.778 4.470 0.171 0.000 0.215 254 S C 1.282 175.923 174.600 0.069 0.000 0.976 254 S CA 0.582 58.869 58.200 0.145 0.000 0.908 254 S CB 0.226 63.551 63.200 0.208 0.000 0.781 254 S HN 0.725 nan 8.310 nan 0.000 0.519 255 G N 1.650 110.492 108.800 0.069 0.000 2.198 255 G HA2 -0.245 3.818 3.960 0.171 0.000 0.260 255 G HA3 -0.245 3.818 3.960 0.171 0.000 0.260 255 G C -0.118 174.792 174.900 0.017 0.000 1.025 255 G CA 0.036 45.154 45.100 0.030 0.000 0.769 255 G HN 0.435 nan 8.290 nan 0.000 0.507 256 L N 0.965 122.201 121.223 0.021 0.000 2.361 256 L HA 0.556 4.999 4.340 0.171 0.000 0.278 256 L C 0.461 177.361 176.870 0.050 0.000 1.113 256 L CA -0.241 54.583 54.840 -0.026 0.000 0.849 256 L CB 0.304 42.217 42.059 -0.243 0.000 1.155 256 L HN 0.354 nan 8.230 nan 0.000 0.452 257 E N 3.412 123.636 120.200 0.039 0.000 2.212 257 E HA 0.612 5.064 4.350 0.171 0.000 0.270 257 E C -1.215 175.464 176.600 0.132 0.000 0.956 257 E CA -0.905 55.529 56.400 0.058 0.000 0.825 257 E CB 2.307 32.014 29.700 0.012 0.000 1.167 257 E HN 0.371 nan 8.360 nan 0.000 0.400 258 V N 1.925 121.963 119.914 0.207 0.000 2.588 258 V HA 0.204 4.426 4.120 0.171 0.000 0.304 258 V C -0.075 176.163 176.094 0.239 0.000 1.042 258 V CA -0.847 61.615 62.300 0.270 0.000 0.877 258 V CB 1.870 33.921 31.823 0.380 0.000 0.996 258 V HN 0.841 nan 8.190 nan 0.000 0.425 259 S N 4.072 119.877 115.700 0.175 0.000 2.572 259 S HA 0.249 4.822 4.470 0.171 0.000 0.279 259 S C 0.933 175.682 174.600 0.248 0.000 1.341 259 S CA -0.156 58.116 58.200 0.121 0.000 1.043 259 S CB 0.300 63.545 63.200 0.076 0.000 0.887 259 S HN 0.419 nan 8.310 nan 0.000 0.516 260 F N 1.330 121.331 119.950 0.085 0.000 2.161 260 F HA -0.007 4.623 4.527 0.172 0.000 0.300 260 F C 2.485 178.278 175.800 -0.012 0.000 1.089 260 F CA 1.468 59.498 58.000 0.050 0.000 1.282 260 F CB -1.497 37.539 39.000 0.060 0.000 1.010 260 F HN 0.755 nan 8.300 nan 0.000 0.485 261 E N 0.630 120.932 120.200 0.170 0.000 2.118 261 E HA -0.193 4.260 4.350 0.171 0.000 0.195 261 E C 1.966 178.653 176.600 0.145 0.000 0.992 261 E CA 1.538 58.007 56.400 0.114 0.000 0.804 261 E CB -0.177 29.592 29.700 0.115 0.000 0.741 261 E HN 0.225 nan 8.360 nan 0.000 0.458 262 E N 0.184 120.441 120.200 0.095 0.000 2.072 262 E HA -0.117 4.336 4.350 0.171 0.000 0.191 262 E C 2.339 178.850 176.600 -0.149 0.000 0.985 262 E CA 0.864 57.209 56.400 -0.091 0.000 0.801 262 E CB -0.331 29.130 29.700 -0.399 0.000 0.750 262 E HN 0.381 nan 8.360 nan 0.000 0.452 263 L N 0.718 121.928 121.223 -0.022 0.000 2.046 263 L HA -0.139 4.304 4.340 0.171 0.000 0.208 263 L C 2.858 179.747 176.870 0.033 0.000 1.077 263 L CA 1.183 56.046 54.840 0.038 0.000 0.747 263 L CB -0.497 41.605 42.059 0.072 0.000 0.896 263 L HN 0.080 nan 8.230 nan 0.000 0.432 264 R N -0.013 120.486 120.500 -0.002 0.000 2.083 264 R HA -0.177 4.265 4.340 0.171 0.000 0.237 264 R C 2.123 178.407 176.300 -0.027 0.000 1.137 264 R CA 2.204 58.277 56.100 -0.046 0.000 0.951 264 R CB -0.405 29.834 30.300 -0.101 0.000 0.851 264 R HN 0.263 nan 8.270 nan 0.000 0.434 265 T N 0.591 115.128 114.554 -0.029 0.000 2.777 265 T HA -0.118 4.334 4.350 0.171 0.000 0.266 265 T C 1.319 175.925 174.700 -0.156 0.000 1.040 265 T CA 1.360 63.358 62.100 -0.171 0.000 1.141 265 T CB -0.329 68.215 68.868 -0.541 0.000 0.868 265 T HN 0.272 nan 8.240 nan 0.000 0.444 266 F N 1.612 121.487 119.950 -0.124 0.000 2.113 266 F HA 0.208 4.836 4.527 0.168 0.000 0.297 266 F C 1.623 177.426 175.800 0.004 0.000 1.103 266 F CA 1.280 59.287 58.000 0.012 0.000 1.248 266 F CB -0.617 38.434 39.000 0.083 0.000 0.999 266 F HN 0.390 nan 8.300 nan 0.000 0.475 267 G N -0.409 108.432 108.800 0.069 0.000 2.553 267 G HA2 0.159 4.221 3.960 0.171 0.000 0.242 267 G HA3 0.159 4.221 3.960 0.171 0.000 0.242 267 G C 0.723 175.683 174.900 0.099 0.000 1.277 267 G CA -0.015 45.077 45.100 -0.015 0.000 0.910 267 G HN 1.500 nan 8.290 nan 0.000 0.576 268 G N -1.247 107.557 108.800 0.007 0.000 2.614 268 G HA2 -0.310 3.753 3.960 0.171 0.000 0.303 268 G HA3 -0.310 3.753 3.960 0.171 0.000 0.303 268 G C 1.072 176.007 174.900 0.058 0.000 1.270 268 G CA 1.752 46.891 45.100 0.065 0.000 0.988 268 G HN 2.214 nan 8.290 nan 0.000 0.551 269 H N 1.327 120.389 119.070 -0.015 0.000 2.457 269 H HA -0.057 4.605 4.556 0.176 0.000 0.294 269 H C 2.300 177.447 175.328 -0.302 0.000 1.064 269 H CA 1.976 57.923 56.048 -0.168 0.000 1.330 269 H CB -0.067 29.599 29.762 -0.159 0.000 1.395 269 H HN 0.499 nan 8.280 nan 0.000 0.541 270 D N 0.728 121.084 120.400 -0.074 0.000 2.149 270 D HA -0.102 4.641 4.640 0.171 0.000 0.198 270 D C 2.190 178.371 176.300 -0.198 0.000 0.990 270 D CA 1.299 55.245 54.000 -0.089 0.000 0.839 270 D CB -0.379 40.520 40.800 0.165 0.000 0.948 270 D HN 0.470 nan 8.370 nan 0.000 0.460 271 A N 0.414 123.146 122.820 -0.146 0.000 2.121 271 A HA -0.123 4.299 4.320 0.171 0.000 0.218 271 A C 1.765 179.178 177.584 -0.286 0.000 1.154 271 A CA 0.998 52.933 52.037 -0.169 0.000 0.679 271 A CB -0.130 18.803 19.000 -0.111 0.000 0.795 271 A HN -0.019 nan 8.150 nan 0.000 0.458 272 K N -0.777 119.353 120.400 -0.449 0.000 2.487 272 K HA 0.096 4.519 4.320 0.171 0.000 0.192 272 K C 0.656 176.922 176.600 -0.557 0.000 1.027 272 K CA 0.260 56.263 56.287 -0.474 0.000 1.054 272 K CB -0.388 31.812 32.500 -0.501 0.000 0.824 272 K HN 0.544 nan 8.250 nan 0.000 0.510 273 F N 1.102 120.737 119.950 -0.526 0.000 2.502 273 F HA 0.049 4.675 4.527 0.165 0.000 0.298 273 F C 1.078 176.541 175.800 -0.561 0.000 1.111 273 F CA 0.129 57.714 58.000 -0.692 0.000 1.445 273 F CB -0.441 37.725 39.000 -1.389 0.000 1.081 273 F HN -0.148 nan 8.300 nan 0.000 0.558 274 I N 1.901 122.253 120.570 -0.363 0.000 2.379 274 I HA 0.066 4.339 4.170 0.171 0.000 0.290 274 I C 0.092 176.064 176.117 -0.241 0.000 1.063 274 I CA -0.779 60.242 61.300 -0.465 0.000 1.351 274 I CB 0.014 37.710 38.000 -0.505 0.000 1.410 274 I HN 0.024 nan 8.210 nan 0.000 0.505 275 D N 4.018 124.325 120.400 -0.155 0.000 2.377 275 D HA 0.098 4.840 4.640 0.171 0.000 0.245 275 D C 0.888 177.143 176.300 -0.074 0.000 1.196 275 D CA -0.558 53.395 54.000 -0.079 0.000 0.962 275 D CB 0.879 41.670 40.800 -0.014 0.000 1.127 275 D HN 0.344 nan 8.370 nan 0.000 0.471 276 S N -0.534 115.134 115.700 -0.053 0.000 2.382 276 S HA -0.107 4.466 4.470 0.171 0.000 0.228 276 S C 1.881 176.453 174.600 -0.047 0.000 1.027 276 S CA 0.591 58.764 58.200 -0.045 0.000 0.991 276 S CB -0.458 62.720 63.200 -0.036 0.000 0.823 276 S HN 0.454 nan 8.310 nan 0.000 0.469 277 L N 1.073 122.267 121.223 -0.048 0.000 2.042 277 L HA -0.216 4.226 4.340 0.171 0.000 0.210 277 L C 2.718 179.523 176.870 -0.109 0.000 1.076 277 L CA 1.421 56.224 54.840 -0.061 0.000 0.749 277 L CB -0.497 41.535 42.059 -0.045 0.000 0.893 277 L HN 0.377 nan 8.230 nan 0.000 0.432 278 Q N -0.503 119.222 119.800 -0.124 0.000 2.083 278 Q HA -0.187 4.255 4.340 0.171 0.000 0.198 278 Q C 2.094 177.950 176.000 -0.240 0.000 0.969 278 Q CA 1.200 56.852 55.803 -0.252 0.000 0.838 278 Q CB -0.027 28.633 28.738 -0.130 0.000 0.900 278 Q HN 0.490 nan 8.270 nan 0.000 0.436 279 E N 0.711 120.889 120.200 -0.037 0.000 2.070 279 E HA -0.202 4.250 4.350 0.171 0.000 0.197 279 E C 1.781 178.429 176.600 0.080 0.000 1.004 279 E CA 1.153 57.616 56.400 0.105 0.000 0.805 279 E CB -0.051 29.682 29.700 0.055 0.000 0.744 279 E HN 0.318 nan 8.360 nan 0.000 0.451 280 N N 0.757 119.450 118.700 -0.012 0.000 2.166 280 N HA -0.186 4.657 4.740 0.171 0.000 0.186 280 N C 1.681 177.163 175.510 -0.047 0.000 1.019 280 N CA 0.921 53.958 53.050 -0.021 0.000 0.856 280 N CB -0.248 38.215 38.487 -0.040 0.000 0.993 280 N HN 0.315 nan 8.380 nan 0.000 0.426 281 E N -0.002 120.111 120.200 -0.144 0.000 2.051 281 E HA -0.160 4.293 4.350 0.171 0.000 0.192 281 E C 1.278 177.792 176.600 -0.142 0.000 0.991 281 E CA 1.005 57.276 56.400 -0.215 0.000 0.799 281 E CB -0.105 29.347 29.700 -0.414 0.000 0.748 281 E HN 0.188 nan 8.360 nan 0.000 0.449 282 F N 1.073 121.059 119.950 0.061 0.000 2.146 282 F HA -0.027 4.479 4.527 -0.036 0.000 0.298 282 F C 2.680 178.560 175.800 0.134 0.000 1.096 282 F CA 1.295 59.366 58.000 0.120 0.000 1.275 282 F CB -0.806 38.377 39.000 0.305 0.000 1.008 282 F HN 0.024 nan 8.300 nan 0.000 0.480 283 R N 0.520 121.138 120.500 0.197 0.000 2.094 283 R HA -0.215 4.227 4.340 0.171 0.000 0.239 283 R C 2.263 178.562 176.300 -0.001 0.000 1.137 283 R CA 1.804 57.834 56.100 -0.116 0.000 0.943 283 R CB -0.796 29.458 30.300 -0.076 0.000 0.850 283 R HN 0.303 nan 8.270 nan 0.000 0.433 284 L N 0.217 121.451 121.223 0.018 0.000 2.046 284 L HA -0.190 4.253 4.340 0.171 0.000 0.208 284 L C 2.095 178.976 176.870 0.018 0.000 1.077 284 L CA 1.823 56.678 54.840 0.025 0.000 0.747 284 L CB -0.962 41.105 42.059 0.013 0.000 0.896 284 L HN 0.284 nan 8.230 nan 0.000 0.432 285 Y N -0.870 119.350 120.300 -0.135 0.000 2.128 285 Y HA -0.348 4.354 4.550 0.254 0.000 0.284 285 Y C 2.178 177.903 175.900 -0.292 0.000 1.154 285 Y CA 2.309 60.259 58.100 -0.249 0.000 1.149 285 Y CB -0.442 37.806 38.460 -0.354 0.000 0.976 285 Y HN 0.312 nan 8.280 nan 0.000 0.505 286 Y N -2.037 118.346 120.300 0.138 0.000 2.395 286 Y HA -0.144 4.507 4.550 0.168 0.000 0.293 286 Y C 2.213 177.895 175.900 -0.363 0.000 1.123 286 Y CA 0.908 59.026 58.100 0.031 0.000 1.227 286 Y CB -1.228 37.390 38.460 0.263 0.000 1.012 286 Y HN 0.315 nan 8.280 nan 0.000 0.552 287 Y N 1.560 121.435 120.300 -0.708 0.000 2.181 287 Y HA -0.252 4.398 4.550 0.166 0.000 0.288 287 Y C 1.840 177.387 175.900 -0.589 0.000 1.146 287 Y CA 1.605 58.925 58.100 -1.300 0.000 1.164 287 Y CB -0.621 37.239 38.460 -1.000 0.000 0.982 287 Y HN 0.033 nan 8.280 nan 0.000 0.515 288 N N 0.328 118.714 118.700 -0.523 0.000 2.223 288 N HA -0.141 4.702 4.740 0.171 0.000 0.185 288 N C 1.617 176.904 175.510 -0.373 0.000 1.016 288 N CA 1.229 53.985 53.050 -0.490 0.000 0.863 288 N CB -0.194 38.081 38.487 -0.353 0.000 0.983 288 N HN 0.312 nan 8.380 nan 0.000 0.429 289 K N 0.349 120.587 120.400 -0.270 0.000 2.097 289 K HA 0.016 4.439 4.320 0.171 0.000 0.205 289 K C 1.794 178.393 176.600 -0.003 0.000 1.050 289 K CA 0.589 56.818 56.287 -0.096 0.000 0.938 289 K CB -0.574 31.987 32.500 0.101 0.000 0.718 289 K HN 0.158 nan 8.250 nan 0.000 0.442 290 F N 1.900 121.671 119.950 -0.297 0.000 2.234 290 F HA -0.040 4.591 4.527 0.173 0.000 0.299 290 F C 2.061 177.630 175.800 -0.385 0.000 1.087 290 F CA 0.857 58.657 58.000 -0.333 0.000 1.340 290 F CB -0.324 38.586 39.000 -0.150 0.000 1.031 290 F HN -0.003 nan 8.300 nan 0.000 0.500 291 K N -0.090 120.147 120.400 -0.271 0.000 2.097 291 K HA -0.159 4.263 4.320 0.171 0.000 0.206 291 K C 1.581 178.050 176.600 -0.219 0.000 1.049 291 K CA 1.489 57.600 56.287 -0.292 0.000 0.933 291 K CB -0.254 31.989 32.500 -0.428 0.000 0.717 291 K HN 0.129 nan 8.250 nan 0.000 0.442 292 D N 0.988 121.258 120.400 -0.216 0.000 2.144 292 D HA -0.104 4.638 4.640 0.171 0.000 0.200 292 D C 1.830 178.015 176.300 -0.192 0.000 0.978 292 D CA 0.932 54.834 54.000 -0.164 0.000 0.833 292 D CB -0.098 40.621 40.800 -0.135 0.000 0.961 292 D HN 0.173 nan 8.370 nan 0.000 0.470 293 I N 0.931 121.300 120.570 -0.336 0.000 2.252 293 I HA -0.218 4.054 4.170 0.171 0.000 0.245 293 I C 2.418 178.297 176.117 -0.396 0.000 1.102 293 I CA 0.857 61.793 61.300 -0.606 0.000 1.385 293 I CB -0.123 37.215 38.000 -1.104 0.000 1.064 293 I HN -0.078 nan 8.210 nan 0.000 0.414 294 A N -0.243 122.417 122.820 -0.267 0.000 1.902 294 A HA -0.251 4.172 4.320 0.171 0.000 0.217 294 A C 2.485 180.066 177.584 -0.005 0.000 1.181 294 A CA 2.220 54.207 52.037 -0.084 0.000 0.623 294 A CB -0.857 18.131 19.000 -0.019 0.000 0.818 294 A HN 0.403 nan 8.150 nan 0.000 0.443 295 S N -1.103 114.570 115.700 -0.046 0.000 2.368 295 S HA -0.150 4.422 4.470 0.171 0.000 0.225 295 S C 2.059 176.672 174.600 0.021 0.000 1.030 295 S CA 2.265 60.459 58.200 -0.010 0.000 0.999 295 S CB -0.607 62.571 63.200 -0.036 0.000 0.844 295 S HN 0.599 nan 8.310 nan 0.000 0.459 296 T N 2.483 117.041 114.554 0.007 0.000 2.777 296 T HA 0.067 4.519 4.350 0.171 0.000 0.266 296 T C 1.720 176.493 174.700 0.122 0.000 1.040 296 T CA 1.380 63.522 62.100 0.070 0.000 1.141 296 T CB -0.364 68.561 68.868 0.095 0.000 0.868 296 T HN 0.315 nan 8.240 nan 0.000 0.444 297 L N 1.181 122.484 121.223 0.134 0.000 2.083 297 L HA -0.117 4.326 4.340 0.171 0.000 0.209 297 L C 2.492 179.485 176.870 0.206 0.000 1.083 297 L CA 0.953 55.918 54.840 0.208 0.000 0.752 297 L CB -0.528 41.675 42.059 0.239 0.000 0.899 297 L HN 0.203 nan 8.230 nan 0.000 0.433 298 N N 0.143 118.944 118.700 0.169 0.000 2.244 298 N HA -0.155 4.688 4.740 0.171 0.000 0.183 298 N C 1.711 177.268 175.510 0.077 0.000 1.016 298 N CA 1.108 54.226 53.050 0.113 0.000 0.866 298 N CB -0.091 38.441 38.487 0.076 0.000 0.980 298 N HN 0.335 nan 8.380 nan 0.000 0.430 299 K N 0.506 120.951 120.400 0.075 0.000 2.217 299 K HA 0.120 4.543 4.320 0.171 0.000 0.202 299 K C 0.514 177.154 176.600 0.066 0.000 1.051 299 K CA 0.282 56.605 56.287 0.060 0.000 0.952 299 K CB 0.086 32.619 32.500 0.055 0.000 0.736 299 K HN 0.080 nan 8.250 nan 0.000 0.453 300 A N 1.678 124.550 122.820 0.086 0.000 2.451 300 A HA 0.072 4.495 4.320 0.171 0.000 0.266 300 A C 0.454 178.084 177.584 0.077 0.000 1.119 300 A CA 0.088 52.176 52.037 0.086 0.000 0.786 300 A CB 0.315 19.377 19.000 0.104 0.000 1.061 300 A HN 0.038 nan 8.150 nan 0.000 0.503 301 K N 1.032 121.469 120.400 0.063 0.000 2.402 301 K HA 0.259 4.681 4.320 0.171 0.000 0.203 301 K C -0.312 176.320 176.600 0.054 0.000 1.077 301 K CA 0.391 56.710 56.287 0.052 0.000 1.051 301 K CB 0.838 33.362 32.500 0.040 0.000 0.907 301 K HN 0.515 nan 8.250 nan 0.000 0.554 302 S N 0.443 116.180 115.700 0.063 0.000 2.536 302 S HA 0.470 5.043 4.470 0.171 0.000 0.271 302 S C -1.096 173.556 174.600 0.087 0.000 1.134 302 S CA -0.708 57.531 58.200 0.066 0.000 0.897 302 S CB 2.187 65.420 63.200 0.055 0.000 1.094 302 S HN 0.158 nan 8.310 nan 0.000 0.473 303 I N 2.444 123.074 120.570 0.100 0.000 2.498 303 I HA 0.578 4.850 4.170 0.171 0.000 0.301 303 I C -0.920 175.288 176.117 0.151 0.000 0.984 303 I CA -0.641 60.750 61.300 0.152 0.000 1.204 303 I CB 1.108 39.199 38.000 0.152 0.000 1.362 303 I HN 0.348 nan 8.210 nan 0.000 0.471 304 V N 6.692 126.719 119.914 0.188 0.000 2.439 304 V HA 0.824 5.047 4.120 0.171 0.000 0.282 304 V C 0.438 176.623 176.094 0.151 0.000 1.039 304 V CA 0.378 62.751 62.300 0.121 0.000 0.913 304 V CB 0.430 32.288 31.823 0.057 0.000 0.983 304 V HN 1.114 nan 8.190 nan 0.000 0.460 305 G N 4.030 112.891 108.800 0.102 0.000 2.603 305 G HA2 -0.038 4.025 3.960 0.171 0.000 0.686 305 G HA3 -0.038 4.025 3.960 0.171 0.000 0.686 305 G C 0.130 175.101 174.900 0.119 0.000 1.286 305 G CA -0.038 45.123 45.100 0.102 0.000 0.871 305 G HN 1.301 nan 8.290 nan 0.000 0.568 306 T N -3.697 110.917 114.554 0.101 0.000 3.091 306 T HA 0.347 4.800 4.350 0.171 0.000 0.277 306 T C 1.987 176.737 174.700 0.082 0.000 0.996 306 T CA 1.477 63.626 62.100 0.081 0.000 0.897 306 T CB 0.272 69.171 68.868 0.051 0.000 1.109 306 T HN 1.727 nan 8.240 nan 0.000 0.534 307 T N -0.455 114.171 114.554 0.120 0.000 3.043 307 T HA 0.584 5.037 4.350 0.171 0.000 0.263 307 T C 0.755 175.501 174.700 0.077 0.000 1.094 307 T CA 0.323 62.483 62.100 0.100 0.000 1.127 307 T CB -0.054 68.895 68.868 0.134 0.000 0.905 307 T HN 0.631 nan 8.240 nan 0.000 0.490 308 A N 1.320 124.206 122.820 0.110 0.000 2.515 308 A HA 0.709 5.131 4.320 0.171 0.000 0.298 308 A C 0.019 177.637 177.584 0.056 0.000 1.059 308 A CA -0.613 51.459 52.037 0.058 0.000 0.698 308 A CB 1.566 20.606 19.000 0.066 0.000 1.289 308 A HN 0.528 nan 8.150 nan 0.000 0.404 309 S N 1.054 116.789 115.700 0.058 0.000 2.617 309 S HA 0.369 4.941 4.470 0.171 0.000 0.269 309 S C 1.043 175.662 174.600 0.031 0.000 1.292 309 S CA -0.204 58.029 58.200 0.055 0.000 1.010 309 S CB 0.756 63.991 63.200 0.059 0.000 0.944 309 S HN 1.397 nan 8.310 nan 0.000 0.536 310 L N 1.611 122.853 121.223 0.032 0.000 2.012 310 L HA -0.161 4.282 4.340 0.171 0.000 0.210 310 L C 2.902 179.783 176.870 0.019 0.000 1.073 310 L CA 2.259 57.111 54.840 0.020 0.000 0.748 310 L CB -1.286 40.803 42.059 0.051 0.000 0.891 310 L HN 0.964 nan 8.230 nan 0.000 0.431 311 Q N -1.638 118.190 119.800 0.046 0.000 2.167 311 Q HA -0.293 4.150 4.340 0.171 0.000 0.202 311 Q C 2.275 178.296 176.000 0.035 0.000 0.970 311 Q CA 2.037 57.874 55.803 0.057 0.000 0.855 311 Q CB -1.364 27.412 28.738 0.062 0.000 0.911 311 Q HN 0.625 nan 8.270 nan 0.000 0.438 312 Y N 1.540 121.800 120.300 -0.068 0.000 2.133 312 Y HA -0.131 4.522 4.550 0.172 0.000 0.287 312 Y C 2.302 178.077 175.900 -0.208 0.000 1.134 312 Y CA 1.713 59.742 58.100 -0.118 0.000 1.133 312 Y CB -0.187 38.197 38.460 -0.127 0.000 0.987 312 Y HN -0.038 nan 8.280 nan 0.000 0.502 313 M N 0.534 119.873 119.600 -0.435 0.000 2.159 313 M HA -0.181 4.402 4.480 0.171 0.000 0.263 313 M C 1.913 177.961 176.300 -0.420 0.000 1.063 313 M CA 1.536 56.440 55.300 -0.660 0.000 1.110 313 M CB -1.043 31.141 32.600 -0.693 0.000 1.374 313 M HN 0.261 nan 8.290 nan 0.000 0.411 314 K N -0.099 120.216 120.400 -0.142 0.000 2.097 314 K HA -0.142 4.281 4.320 0.171 0.000 0.206 314 K C 1.896 178.434 176.600 -0.104 0.000 1.049 314 K CA 1.120 57.427 56.287 0.032 0.000 0.933 314 K CB -0.301 32.386 32.500 0.311 0.000 0.717 314 K HN 0.417 nan 8.250 nan 0.000 0.442 315 N N 1.026 119.627 118.700 -0.165 0.000 2.188 315 N HA -0.127 4.715 4.740 0.171 0.000 0.184 315 N C 1.763 177.061 175.510 -0.354 0.000 1.018 315 N CA 0.857 53.799 53.050 -0.180 0.000 0.858 315 N CB 0.165 38.565 38.487 -0.145 0.000 0.989 315 N HN -0.073 nan 8.380 nan 0.000 0.426 316 V N 0.884 120.404 119.914 -0.656 0.000 2.287 316 V HA -0.217 4.005 4.120 0.171 0.000 0.248 316 V C 1.843 177.573 176.094 -0.607 0.000 1.053 316 V CA 1.603 63.445 62.300 -0.763 0.000 1.027 316 V CB -0.696 30.425 31.823 -1.169 0.000 0.646 316 V HN 0.219 nan 8.190 nan 0.000 0.447 317 F N 0.146 119.942 119.950 -0.258 0.000 2.293 317 F HA 0.032 4.662 4.527 0.172 0.000 0.297 317 F C 2.272 177.970 175.800 -0.170 0.000 1.089 317 F CA 1.139 59.052 58.000 -0.145 0.000 1.377 317 F CB -0.670 38.348 39.000 0.030 0.000 1.051 317 F HN 0.054 nan 8.300 nan 0.000 0.511 318 K N 0.955 121.239 120.400 -0.193 0.000 2.044 318 K HA -0.228 4.195 4.320 0.171 0.000 0.210 318 K C 1.827 178.412 176.600 -0.024 0.000 1.049 318 K CA 2.026 58.204 56.287 -0.182 0.000 0.927 318 K CB -0.189 32.238 32.500 -0.121 0.000 0.713 318 K HN 0.298 nan 8.250 nan 0.000 0.443 319 E N 0.294 120.457 120.200 -0.061 0.000 2.106 319 E HA -0.188 4.264 4.350 0.171 0.000 0.192 319 E C 2.105 178.698 176.600 -0.012 0.000 0.984 319 E CA 0.966 57.351 56.400 -0.026 0.000 0.806 319 E CB 0.029 29.694 29.700 -0.060 0.000 0.750 319 E HN 0.314 nan 8.360 nan 0.000 0.458 320 K N 0.449 120.790 120.400 -0.099 0.000 2.001 320 K HA -0.152 4.271 4.320 0.171 0.000 0.208 320 K C 1.374 177.918 176.600 -0.094 0.000 1.048 320 K CA 1.321 57.500 56.287 -0.181 0.000 0.932 320 K CB -0.053 32.150 32.500 -0.496 0.000 0.715 320 K HN 0.094 nan 8.250 nan 0.000 0.437 321 Y N 0.708 121.067 120.300 0.098 0.000 2.466 321 Y HA 0.272 4.924 4.550 0.169 0.000 0.272 321 Y C 0.102 176.133 175.900 0.219 0.000 1.169 321 Y CA 0.014 58.177 58.100 0.106 0.000 1.285 321 Y CB 0.073 38.415 38.460 -0.197 0.000 1.078 321 Y HN 0.032 nan 8.280 nan 0.000 0.523 322 L N 0.359 121.730 121.223 0.246 0.000 3.660 322 L HA -0.290 4.153 4.340 0.171 0.000 0.440 322 L C -0.493 176.515 176.870 0.231 0.000 1.262 322 L CA 0.042 55.008 54.840 0.211 0.000 0.837 322 L CB -1.826 40.361 42.059 0.212 0.000 1.689 322 L HN 0.204 nan 8.230 nan 0.000 0.890 323 L N -0.720 120.623 121.223 0.200 0.000 2.464 323 L HA 0.264 4.706 4.340 0.171 0.000 0.264 323 L C 1.077 178.086 176.870 0.233 0.000 1.199 323 L CA 0.055 55.018 54.840 0.205 0.000 0.818 323 L CB 0.909 43.032 42.059 0.106 0.000 1.102 323 L HN 0.134 nan 8.230 nan 0.000 0.473 324 S N 0.597 116.446 115.700 0.247 0.000 2.541 324 S HA 0.276 4.849 4.470 0.171 0.000 0.283 324 S C -0.377 174.392 174.600 0.281 0.000 1.196 324 S CA -0.615 57.717 58.200 0.221 0.000 1.062 324 S CB 1.367 64.662 63.200 0.158 0.000 1.009 324 S HN 0.512 nan 8.310 nan 0.000 0.502 325 E N 2.092 122.415 120.200 0.205 0.000 2.191 325 E HA 0.267 4.720 4.350 0.171 0.000 0.263 325 E C -0.938 175.658 176.600 -0.007 0.000 0.881 325 E CA -0.691 55.746 56.400 0.062 0.000 0.757 325 E CB 0.814 30.566 29.700 0.087 0.000 1.147 325 E HN 0.711 nan 8.360 nan 0.000 0.414 326 D N 2.263 122.627 120.400 -0.059 0.000 2.496 326 D HA 0.124 4.866 4.640 0.171 0.000 0.283 326 D C 0.899 177.162 176.300 -0.062 0.000 1.214 326 D CA -0.099 53.879 54.000 -0.038 0.000 1.089 326 D CB -0.079 40.705 40.800 -0.025 0.000 1.141 326 D HN 0.298 nan 8.370 nan 0.000 0.580 327 T N -0.609 113.919 114.554 -0.043 0.000 2.643 327 T HA -0.117 4.335 4.350 0.171 0.000 0.264 327 T C 1.983 176.647 174.700 -0.060 0.000 1.045 327 T CA 1.973 64.049 62.100 -0.041 0.000 1.155 327 T CB -0.806 68.047 68.868 -0.024 0.000 0.863 327 T HN 0.443 nan 8.240 nan 0.000 0.420 328 S N 0.785 116.446 115.700 -0.064 0.000 2.441 328 S HA 0.023 4.596 4.470 0.171 0.000 0.242 328 S C 1.888 176.420 174.600 -0.114 0.000 1.018 328 S CA 1.044 59.200 58.200 -0.073 0.000 0.988 328 S CB -0.812 62.347 63.200 -0.067 0.000 0.778 328 S HN 0.942 nan 8.310 nan 0.000 0.498 329 G N 1.043 109.742 108.800 -0.169 0.000 2.130 329 G HA2 -0.258 3.805 3.960 0.171 0.000 0.216 329 G HA3 -0.258 3.805 3.960 0.171 0.000 0.216 329 G C -0.118 174.480 174.900 -0.503 0.000 0.999 329 G CA 0.114 45.038 45.100 -0.293 0.000 0.686 329 G HN 0.543 nan 8.290 nan 0.000 0.515 330 K N 0.093 120.285 120.400 -0.347 0.000 2.234 330 K HA 0.605 5.028 4.320 0.171 0.000 0.282 330 K C -0.350 176.061 176.600 -0.315 0.000 1.039 330 K CA -0.631 55.481 56.287 -0.292 0.000 0.928 330 K CB 0.226 32.657 32.500 -0.115 0.000 1.039 330 K HN -0.032 nan 8.250 nan 0.000 0.470 331 F N 1.478 121.444 119.950 0.027 0.000 2.399 331 F HA 0.280 4.910 4.527 0.172 0.000 0.334 331 F C 0.684 176.498 175.800 0.022 0.000 1.097 331 F CA -0.265 57.755 58.000 0.033 0.000 1.076 331 F CB 1.755 40.778 39.000 0.038 0.000 1.162 331 F HN 0.523 nan 8.300 nan 0.000 0.495 332 S N 0.326 116.171 115.700 0.242 0.000 2.618 332 S HA 0.809 5.381 4.470 0.171 0.000 0.277 332 S C -1.441 173.259 174.600 0.166 0.000 1.138 332 S CA -0.975 57.313 58.200 0.147 0.000 0.844 332 S CB 1.530 64.793 63.200 0.106 0.000 1.127 332 S HN 0.303 nan 8.310 nan 0.000 0.474 333 V N 1.842 121.839 119.914 0.139 0.000 2.383 333 V HA 0.384 4.606 4.120 0.171 0.000 0.275 333 V C -0.192 176.053 176.094 0.252 0.000 1.036 333 V CA -0.425 62.003 62.300 0.214 0.000 0.889 333 V CB 0.839 32.768 31.823 0.176 0.000 0.985 333 V HN 1.004 nan 8.190 nan 0.000 0.459 334 D N 3.634 124.183 120.400 0.249 0.000 2.295 334 D HA 0.229 4.972 4.640 0.171 0.000 0.248 334 D C 1.044 177.480 176.300 0.227 0.000 1.154 334 D CA -0.243 53.879 54.000 0.204 0.000 0.857 334 D CB 1.219 42.116 40.800 0.162 0.000 1.117 334 D HN 0.454 nan 8.370 nan 0.000 0.468 335 K N 2.483 122.968 120.400 0.142 0.000 2.097 335 K HA -0.115 4.307 4.320 0.171 0.000 0.206 335 K C 1.604 178.248 176.600 0.074 0.000 1.049 335 K CA 0.642 56.942 56.287 0.023 0.000 0.933 335 K CB -0.044 32.346 32.500 -0.183 0.000 0.717 335 K HN 0.390 nan 8.250 nan 0.000 0.442 336 L N 1.698 122.958 121.223 0.061 0.000 2.046 336 L HA -0.175 4.268 4.340 0.171 0.000 0.208 336 L C 1.851 178.765 176.870 0.074 0.000 1.077 336 L CA 1.813 56.681 54.840 0.048 0.000 0.747 336 L CB -0.225 41.855 42.059 0.035 0.000 0.896 336 L HN 0.043 nan 8.230 nan 0.000 0.432 337 K N -1.533 118.941 120.400 0.123 0.000 2.103 337 K HA -0.164 4.259 4.320 0.171 0.000 0.204 337 K C 2.161 178.864 176.600 0.171 0.000 1.052 337 K CA 1.291 57.659 56.287 0.136 0.000 0.945 337 K CB -0.562 32.040 32.500 0.171 0.000 0.722 337 K HN 0.257 nan 8.250 nan 0.000 0.443 338 F N 3.164 123.189 119.950 0.126 0.000 2.095 338 F HA -0.216 4.410 4.527 0.164 0.000 0.298 338 F C 1.622 177.455 175.800 0.055 0.000 1.104 338 F CA 1.667 59.744 58.000 0.129 0.000 1.232 338 F CB -0.163 38.916 39.000 0.132 0.000 0.987 338 F HN -0.008 nan 8.300 nan 0.000 0.475 339 D N 0.330 120.703 120.400 -0.045 0.000 2.144 339 D HA -0.184 4.559 4.640 0.171 0.000 0.199 339 D C 2.211 178.424 176.300 -0.145 0.000 0.984 339 D CA 1.287 55.209 54.000 -0.129 0.000 0.834 339 D CB -0.368 40.424 40.800 -0.015 0.000 0.955 339 D HN 0.347 nan 8.370 nan 0.000 0.465 340 K N 0.164 120.508 120.400 -0.093 0.000 2.026 340 K HA -0.149 4.274 4.320 0.171 0.000 0.208 340 K C 2.064 178.577 176.600 -0.145 0.000 1.048 340 K CA 0.785 57.016 56.287 -0.094 0.000 0.929 340 K CB -0.200 32.275 32.500 -0.043 0.000 0.713 340 K HN 0.025 nan 8.250 nan 0.000 0.439 341 L N 0.528 121.667 121.223 -0.140 0.000 2.056 341 L HA -0.148 4.294 4.340 0.171 0.000 0.207 341 L C 2.152 178.867 176.870 -0.259 0.000 1.078 341 L CA 1.659 56.404 54.840 -0.158 0.000 0.749 341 L CB -0.825 41.224 42.059 -0.016 0.000 0.901 341 L HN 0.287 nan 8.230 nan 0.000 0.433 342 Y N 0.596 120.578 120.300 -0.529 0.000 2.165 342 Y HA -0.313 4.333 4.550 0.160 0.000 0.286 342 Y C 2.719 178.406 175.900 -0.355 0.000 1.155 342 Y CA 2.498 60.272 58.100 -0.543 0.000 1.164 342 Y CB -0.184 37.745 38.460 -0.886 0.000 0.978 342 Y HN 0.293 nan 8.280 nan 0.000 0.513 343 K N -0.329 119.926 120.400 -0.241 0.000 2.057 343 K HA -0.269 4.154 4.320 0.171 0.000 0.207 343 K C 2.188 178.572 176.600 -0.360 0.000 1.049 343 K CA 1.745 57.877 56.287 -0.257 0.000 0.931 343 K CB -0.320 32.086 32.500 -0.157 0.000 0.714 343 K HN 0.363 nan 8.250 nan 0.000 0.440 344 M N 1.244 120.611 119.600 -0.387 0.000 2.073 344 M HA -0.159 4.423 4.480 0.171 0.000 0.258 344 M C 1.738 177.531 176.300 -0.846 0.000 1.070 344 M CA 1.672 56.620 55.300 -0.587 0.000 1.103 344 M CB -0.236 32.066 32.600 -0.496 0.000 1.321 344 M HN 0.234 nan 8.290 nan 0.000 0.405 345 L N -1.131 119.742 121.223 -0.583 0.000 2.201 345 L HA -0.141 4.302 4.340 0.171 0.000 0.212 345 L C 2.193 178.956 176.870 -0.178 0.000 1.105 345 L CA 1.654 56.283 54.840 -0.352 0.000 0.775 345 L CB -0.939 40.973 42.059 -0.245 0.000 0.913 345 L HN 0.588 nan 8.230 nan 0.000 0.440 346 T N -5.433 108.899 114.554 -0.370 0.000 3.018 346 T HA 0.095 4.547 4.350 0.171 0.000 0.246 346 T C 1.496 176.051 174.700 -0.241 0.000 1.026 346 T CA 0.019 61.911 62.100 -0.346 0.000 1.081 346 T CB 0.238 68.708 68.868 -0.665 0.000 0.970 346 T HN 0.259 nan 8.240 nan 0.000 0.475 347 E N 0.334 120.371 120.200 -0.271 0.000 2.330 347 E HA 0.272 4.725 4.350 0.171 0.000 0.200 347 E C 1.704 178.177 176.600 -0.211 0.000 0.922 347 E CA -0.090 56.186 56.400 -0.207 0.000 0.935 347 E CB 0.432 30.021 29.700 -0.186 0.000 0.917 347 E HN 0.268 nan 8.360 nan 0.000 0.491 348 I N 0.699 121.084 120.570 -0.308 0.000 2.339 348 I HA -0.088 4.184 4.170 0.171 0.000 0.245 348 I C 0.516 176.513 176.117 -0.200 0.000 1.096 348 I CA 0.936 62.053 61.300 -0.306 0.000 1.408 348 I CB -0.463 37.276 38.000 -0.435 0.000 1.092 348 I HN 0.028 nan 8.210 nan 0.000 0.423 349 Y N 3.097 123.287 120.300 -0.184 0.000 2.627 349 Y HA 0.340 4.992 4.550 0.170 0.000 0.347 349 Y C 0.962 176.805 175.900 -0.094 0.000 1.099 349 Y CA -1.320 56.694 58.100 -0.142 0.000 1.408 349 Y CB -0.725 37.681 38.460 -0.091 0.000 1.247 349 Y HN 0.079 nan 8.280 nan 0.000 0.506 350 T N -2.243 112.334 114.554 0.040 0.000 2.896 350 T HA 0.303 4.756 4.350 0.171 0.000 0.297 350 T C 0.845 175.549 174.700 0.007 0.000 1.108 350 T CA -0.937 61.138 62.100 -0.042 0.000 1.004 350 T CB 2.231 71.025 68.868 -0.125 0.000 1.159 350 T HN 0.502 nan 8.240 nan 0.000 0.499 351 E N 0.639 120.766 120.200 -0.121 0.000 2.085 351 E HA -0.254 4.199 4.350 0.171 0.000 0.194 351 E C 1.321 177.790 176.600 -0.219 0.000 0.994 351 E CA 1.974 58.307 56.400 -0.111 0.000 0.801 351 E CB -0.179 29.407 29.700 -0.191 0.000 0.743 351 E HN 0.817 nan 8.360 nan 0.000 0.453 352 D N -0.252 119.854 120.400 -0.490 0.000 2.117 352 D HA -0.158 4.585 4.640 0.171 0.000 0.197 352 D C 1.737 177.954 176.300 -0.140 0.000 0.987 352 D CA 1.292 55.081 54.000 -0.353 0.000 0.829 352 D CB -0.045 40.540 40.800 -0.359 0.000 0.961 352 D HN 0.134 nan 8.370 nan 0.000 0.460 353 N N -0.684 117.938 118.700 -0.130 0.000 2.188 353 N HA -0.109 4.733 4.740 0.171 0.000 0.184 353 N C 1.567 177.009 175.510 -0.113 0.000 1.018 353 N CA 0.526 53.514 53.050 -0.103 0.000 0.858 353 N CB -0.413 37.974 38.487 -0.167 0.000 0.989 353 N HN 0.253 nan 8.380 nan 0.000 0.426 354 F N 1.001 120.882 119.950 -0.114 0.000 2.161 354 F HA -0.131 4.498 4.527 0.169 0.000 0.300 354 F C 2.369 178.103 175.800 -0.109 0.000 1.089 354 F CA 0.662 58.526 58.000 -0.226 0.000 1.282 354 F CB -0.625 38.255 39.000 -0.200 0.000 1.010 354 F HN -0.173 nan 8.300 nan 0.000 0.485 355 V N 0.140 120.159 119.914 0.175 0.000 2.332 355 V HA -0.341 3.882 4.120 0.171 0.000 0.248 355 V C 2.214 178.382 176.094 0.124 0.000 1.055 355 V CA 1.995 64.402 62.300 0.178 0.000 1.038 355 V CB -0.628 31.237 31.823 0.070 0.000 0.651 355 V HN 0.312 nan 8.190 nan 0.000 0.450 356 K N -0.852 119.575 120.400 0.044 0.000 2.097 356 K HA -0.136 4.286 4.320 0.171 0.000 0.206 356 K C 2.034 178.574 176.600 -0.100 0.000 1.049 356 K CA 1.620 57.889 56.287 -0.030 0.000 0.933 356 K CB -0.311 32.135 32.500 -0.090 0.000 0.717 356 K HN 0.375 nan 8.250 nan 0.000 0.442 357 F N -0.335 119.505 119.950 -0.184 0.000 2.259 357 F HA -0.061 4.569 4.527 0.171 0.000 0.298 357 F C 1.742 177.491 175.800 -0.085 0.000 1.088 357 F CA 0.949 58.817 58.000 -0.220 0.000 1.358 357 F CB -0.080 38.655 39.000 -0.442 0.000 1.040 357 F HN -0.085 nan 8.300 nan 0.000 0.505 358 F N 0.007 120.097 119.950 0.234 0.000 2.615 358 F HA 0.068 4.698 4.527 0.170 0.000 0.297 358 F C 0.897 176.789 175.800 0.152 0.000 1.124 358 F CA 0.154 58.263 58.000 0.181 0.000 1.451 358 F CB -0.620 38.490 39.000 0.183 0.000 1.103 358 F HN -0.264 nan 8.300 nan 0.000 0.569 359 K N 0.734 121.312 120.400 0.297 0.000 3.244 359 K HA -0.135 4.288 4.320 0.171 0.000 0.270 359 K C -0.542 176.316 176.600 0.429 0.000 1.016 359 K CA 0.694 57.158 56.287 0.294 0.000 0.754 359 K CB -2.283 30.354 32.500 0.228 0.000 1.326 359 K HN 0.261 nan 8.250 nan 0.000 0.465 360 V N -2.815 117.278 119.914 0.298 0.000 3.046 360 V HA 0.686 4.908 4.120 0.171 0.000 0.316 360 V C 0.372 176.245 176.094 -0.368 0.000 1.104 360 V CA -1.526 60.856 62.300 0.137 0.000 1.006 360 V CB 2.268 34.212 31.823 0.202 0.000 1.058 360 V HN 0.142 nan 8.190 nan 0.000 0.440 361 L N 2.754 123.513 121.223 -0.773 0.000 2.371 361 L HA 0.656 5.099 4.340 0.171 0.000 0.272 361 L C -0.205 176.581 176.870 -0.139 0.000 1.124 361 L CA 0.748 55.194 54.840 -0.657 0.000 0.816 361 L CB 0.860 42.447 42.059 -0.788 0.000 1.129 361 L HN 1.109 nan 8.230 nan 0.000 0.448 362 N N 0.566 119.083 118.700 -0.305 0.000 2.710 362 N HA 0.407 5.250 4.740 0.171 0.000 0.257 362 N C -1.443 173.603 175.510 -0.772 0.000 1.327 362 N CA -0.924 51.751 53.050 -0.625 0.000 0.861 362 N CB 1.338 39.715 38.487 -0.183 0.000 1.532 362 N HN 0.572 nan 8.380 nan 0.000 0.499 363 R N 1.348 121.348 120.500 -0.833 0.000 2.619 363 R HA 0.058 4.501 4.340 0.171 0.000 0.268 363 R C -0.071 176.233 176.300 0.006 0.000 0.990 363 R CA 0.098 56.011 56.100 -0.313 0.000 1.092 363 R CB 0.323 30.525 30.300 -0.163 0.000 0.935 363 R HN 0.479 nan 8.270 nan 0.000 0.415 364 K N 0.612 121.026 120.400 0.022 0.000 2.361 364 K HA 0.039 4.461 4.320 0.171 0.000 0.196 364 K C 0.415 177.056 176.600 0.069 0.000 1.039 364 K CA 0.636 56.994 56.287 0.119 0.000 1.001 364 K CB 0.467 33.000 32.500 0.055 0.000 0.795 364 K HN 0.767 nan 8.250 nan 0.000 0.495 365 T N -1.864 112.528 114.554 -0.269 0.000 2.889 365 T HA 0.207 4.660 4.350 0.171 0.000 0.315 365 T C -0.489 173.752 174.700 -0.764 0.000 1.291 365 T CA -0.660 61.038 62.100 -0.670 0.000 1.028 365 T CB 0.890 69.621 68.868 -0.229 0.000 1.235 365 T HN 0.075 nan 8.240 nan 0.000 0.491 366 Y N 2.959 122.658 120.300 -1.002 0.000 2.509 366 Y HA 0.398 5.053 4.550 0.175 0.000 0.293 366 Y C 1.160 176.912 175.900 -0.248 0.000 1.133 366 Y CA 1.049 58.882 58.100 -0.444 0.000 1.283 366 Y CB 0.117 38.441 38.460 -0.226 0.000 1.001 366 Y HN 0.511 nan 8.280 nan 0.000 0.555 367 L N 3.049 124.147 121.223 -0.208 0.000 2.727 367 L HA 0.136 4.578 4.340 0.171 0.000 0.237 367 L C -0.257 176.362 176.870 -0.419 0.000 1.370 367 L CA -0.358 54.262 54.840 -0.365 0.000 1.248 367 L CB -1.224 40.589 42.059 -0.411 0.000 1.556 367 L HN 0.332 nan 8.230 nan 0.000 0.420 368 N N -0.248 118.245 118.700 -0.345 0.000 3.201 368 N HA 0.497 5.340 4.740 0.171 0.000 0.344 368 N C -1.064 174.138 175.510 -0.514 0.000 1.465 368 N CA -0.672 52.209 53.050 -0.281 0.000 0.731 368 N CB 1.048 39.456 38.487 -0.130 0.000 1.677 368 N HN -0.119 nan 8.380 nan 0.000 0.631 369 F N -0.120 119.769 119.950 -0.101 0.000 2.539 369 F HA 0.345 4.977 4.527 0.174 0.000 0.318 369 F C 0.082 175.885 175.800 0.005 0.000 1.135 369 F CA -0.808 57.066 58.000 -0.210 0.000 0.915 369 F CB 1.556 40.290 39.000 -0.444 0.000 1.176 369 F HN 0.199 nan 8.300 nan 0.000 0.440 370 D N 3.113 123.658 120.400 0.242 0.000 2.382 370 D HA 0.092 4.835 4.640 0.171 0.000 0.240 370 D C 0.582 177.194 176.300 0.519 0.000 1.146 370 D CA 0.211 54.393 54.000 0.305 0.000 0.897 370 D CB 1.394 42.258 40.800 0.106 0.000 1.197 370 D HN 0.457 nan 8.370 nan 0.000 0.432 371 K N 0.118 120.804 120.400 0.476 0.000 2.344 371 K HA 0.337 4.759 4.320 0.171 0.000 0.200 371 K C 0.293 177.026 176.600 0.222 0.000 1.132 371 K CA 0.215 56.717 56.287 0.358 0.000 0.935 371 K CB 0.783 33.419 32.500 0.227 0.000 1.089 371 K HN 0.461 nan 8.250 nan 0.000 0.496 372 A N 0.385 123.331 122.820 0.210 0.000 2.601 372 A HA 0.546 4.968 4.320 0.171 0.000 0.291 372 A C -1.676 175.843 177.584 -0.109 0.000 1.075 372 A CA -0.583 51.240 52.037 -0.356 0.000 0.671 372 A CB 1.530 20.180 19.000 -0.584 0.000 1.277 372 A HN -0.108 nan 8.150 nan 0.000 0.417 373 V N 1.075 120.749 119.914 -0.401 0.000 2.495 373 V HA 0.847 5.070 4.120 0.171 0.000 0.298 373 V C -1.683 174.087 176.094 -0.541 0.000 1.031 373 V CA -0.701 61.473 62.300 -0.209 0.000 0.871 373 V CB 1.115 32.968 31.823 0.050 0.000 0.988 373 V HN 0.712 nan 8.190 nan 0.000 0.432 374 F N 4.604 124.508 119.950 -0.076 0.000 2.508 374 F HA 0.637 5.266 4.527 0.171 0.000 0.325 374 F C 0.141 175.912 175.800 -0.048 0.000 1.090 374 F CA -0.861 57.116 58.000 -0.040 0.000 0.945 374 F CB 1.827 40.865 39.000 0.063 0.000 1.156 374 F HN 0.350 nan 8.300 nan 0.000 0.463 375 K N 3.930 124.381 120.400 0.084 0.000 2.249 375 K HA 0.657 5.079 4.320 0.171 0.000 0.280 375 K C -0.853 175.679 176.600 -0.114 0.000 1.033 375 K CA -0.199 55.988 56.287 -0.166 0.000 0.946 375 K CB 0.418 32.810 32.500 -0.180 0.000 1.005 375 K HN 0.649 nan 8.250 nan 0.000 0.469 376 I N -0.414 120.022 120.570 -0.225 0.000 3.174 376 I HA 0.620 4.892 4.170 0.171 0.000 0.313 376 I C -1.255 174.747 176.117 -0.193 0.000 1.155 376 I CA -1.116 60.078 61.300 -0.177 0.000 0.977 376 I CB 2.458 40.429 38.000 -0.049 0.000 1.248 376 I HN 0.468 nan 8.210 nan 0.000 0.453 377 N N 2.547 121.157 118.700 -0.150 0.000 2.607 377 N HA 0.382 5.224 4.740 0.171 0.000 0.271 377 N C -0.166 175.268 175.510 -0.126 0.000 1.142 377 N CA -0.759 52.212 53.050 -0.132 0.000 0.810 377 N CB 1.307 39.733 38.487 -0.102 0.000 1.306 377 N HN 0.856 nan 8.380 nan 0.000 0.536 378 I N 0.358 120.802 120.570 -0.211 0.000 3.684 378 I HA 0.114 4.386 4.170 0.171 0.000 0.304 378 I C 0.444 176.466 176.117 -0.159 0.000 1.278 378 I CA 0.069 61.177 61.300 -0.319 0.000 1.272 378 I CB 0.197 37.705 38.000 -0.820 0.000 1.029 378 I HN 0.078 nan 8.210 nan 0.000 0.458 379 V N 1.870 121.723 119.914 -0.103 0.000 2.307 379 V HA -0.019 4.204 4.120 0.171 0.000 0.245 379 V C -1.187 174.900 176.094 -0.012 0.000 1.045 379 V CA 1.182 63.453 62.300 -0.049 0.000 1.024 379 V CB -1.828 29.971 31.823 -0.039 0.000 0.651 379 V HN 0.413 nan 8.190 nan 0.000 0.449 380 P HA 0.105 nan 4.420 nan 0.000 0.271 380 P C 0.396 177.713 177.300 0.028 0.000 1.220 380 P CA 0.281 63.386 63.100 0.009 0.000 0.768 380 P CB 0.374 32.076 31.700 0.002 0.000 0.848 381 K N 1.914 122.333 120.400 0.032 0.000 2.280 381 K HA -0.085 4.338 4.320 0.171 0.000 0.202 381 K C 1.504 178.128 176.600 0.040 0.000 1.047 381 K CA 1.235 57.547 56.287 0.041 0.000 0.942 381 K CB -0.373 32.151 32.500 0.041 0.000 0.739 381 K HN 0.379 nan 8.250 nan 0.000 0.457 382 V N -1.061 118.872 119.914 0.033 0.000 2.913 382 V HA -0.125 4.097 4.120 0.171 0.000 0.260 382 V C 1.165 177.286 176.094 0.046 0.000 1.098 382 V CA 1.467 63.787 62.300 0.033 0.000 1.121 382 V CB -0.383 31.453 31.823 0.022 0.000 0.714 382 V HN 0.192 nan 8.190 nan 0.000 0.487 383 N N -1.182 117.552 118.700 0.057 0.000 2.439 383 N HA 0.201 5.044 4.740 0.171 0.000 0.176 383 N C -0.224 175.386 175.510 0.167 0.000 1.029 383 N CA 0.703 53.812 53.050 0.098 0.000 0.886 383 N CB 0.441 38.966 38.487 0.063 0.000 1.057 383 N HN 0.722 nan 8.380 nan 0.000 0.437 384 Y N -0.207 120.042 120.300 -0.085 0.000 2.474 384 Y HA 0.355 5.007 4.550 0.171 0.000 0.326 384 Y C -1.261 174.552 175.900 -0.145 0.000 1.160 384 Y CA -1.024 56.949 58.100 -0.210 0.000 1.056 384 Y CB 1.014 39.210 38.460 -0.440 0.000 1.330 384 Y HN -0.038 nan 8.280 nan 0.000 0.447 385 T N 2.565 116.921 114.554 -0.330 0.000 2.916 385 T HA 0.453 4.906 4.350 0.171 0.000 0.292 385 T C 0.958 175.471 174.700 -0.310 0.000 1.055 385 T CA -0.718 61.279 62.100 -0.172 0.000 1.009 385 T CB 1.430 70.271 68.868 -0.044 0.000 1.118 385 T HN 0.652 nan 8.240 nan 0.000 0.497 386 I N -0.083 120.336 120.570 -0.252 0.000 2.185 386 I HA -0.222 4.050 4.170 0.171 0.000 0.246 386 I C 1.766 177.587 176.117 -0.495 0.000 1.088 386 I CA 1.865 62.905 61.300 -0.434 0.000 1.347 386 I CB -0.369 37.215 38.000 -0.693 0.000 1.041 386 I HN 0.683 nan 8.210 nan 0.000 0.415 387 Y N -0.459 119.810 120.300 -0.052 0.000 2.448 387 Y HA -0.058 4.595 4.550 0.171 0.000 0.289 387 Y C 1.767 177.641 175.900 -0.044 0.000 1.114 387 Y CA 0.613 58.705 58.100 -0.015 0.000 1.235 387 Y CB -0.067 38.395 38.460 0.002 0.000 1.045 387 Y HN 0.138 nan 8.280 nan 0.000 0.554 388 D N -1.778 118.600 120.400 -0.037 0.000 2.520 388 D HA 0.224 4.967 4.640 0.171 0.000 0.223 388 D C 1.547 177.698 176.300 -0.249 0.000 1.186 388 D CA 0.880 54.843 54.000 -0.062 0.000 0.821 388 D CB 0.609 41.404 40.800 -0.007 0.000 1.072 388 D HN 0.273 nan 8.370 nan 0.000 0.518 389 G N 1.609 110.022 108.800 -0.645 0.000 2.611 389 G HA2 -0.392 3.671 3.960 0.171 0.000 0.301 389 G HA3 -0.392 3.671 3.960 0.171 0.000 0.301 389 G C 0.772 175.120 174.900 -0.920 0.000 1.233 389 G CA 0.381 44.663 45.100 -1.363 0.000 0.993 389 G HN 0.225 nan 8.290 nan 0.000 0.553 390 F N 1.815 121.639 119.950 -0.210 0.000 2.558 390 F HA 0.208 4.837 4.527 0.170 0.000 0.298 390 F C 1.843 177.673 175.800 0.049 0.000 1.119 390 F CA 0.885 58.919 58.000 0.058 0.000 1.451 390 F CB 0.045 39.193 39.000 0.246 0.000 1.091 390 F HN 0.105 nan 8.300 nan 0.000 0.563 391 N N 1.902 120.722 118.700 0.199 0.000 3.298 391 N HA 0.154 4.997 4.740 0.171 0.000 0.292 391 N C -0.471 175.093 175.510 0.091 0.000 1.271 391 N CA 0.076 53.231 53.050 0.175 0.000 1.184 391 N CB -0.055 38.557 38.487 0.209 0.000 1.452 391 N HN 0.164 nan 8.380 nan 0.000 0.534 392 L N 1.710 122.981 121.223 0.080 0.000 2.513 392 L HA 0.083 4.526 4.340 0.171 0.000 0.272 392 L C 1.418 178.311 176.870 0.039 0.000 1.187 392 L CA -0.338 54.530 54.840 0.046 0.000 0.895 392 L CB 0.236 42.324 42.059 0.048 0.000 1.147 392 L HN 0.251 nan 8.230 nan 0.000 0.483 393 R N 3.700 124.219 120.500 0.031 0.000 2.756 393 R HA 0.006 4.448 4.340 0.171 0.000 0.264 393 R C 0.032 176.341 176.300 0.015 0.000 1.026 393 R CA -0.429 55.683 56.100 0.021 0.000 1.121 393 R CB 0.026 30.336 30.300 0.016 0.000 0.999 393 R HN 0.728 nan 8.270 nan 0.000 0.449 394 N N -0.616 118.089 118.700 0.008 0.000 2.725 394 N HA -0.189 4.654 4.740 0.171 0.000 0.249 394 N C -0.760 174.755 175.510 0.009 0.000 1.103 394 N CA 1.851 54.904 53.050 0.005 0.000 0.707 394 N CB -1.392 37.096 38.487 0.002 0.000 1.043 394 N HN 0.964 nan 8.380 nan 0.000 0.553 395 T N -5.220 109.342 114.554 0.014 0.000 2.787 395 T HA 0.418 4.871 4.350 0.171 0.000 0.297 395 T C 0.847 175.558 174.700 0.017 0.000 1.221 395 T CA -0.448 61.662 62.100 0.017 0.000 1.006 395 T CB 1.655 70.539 68.868 0.026 0.000 1.328 395 T HN -0.134 nan 8.240 nan 0.000 0.509 396 N N -0.205 118.506 118.700 0.018 0.000 2.272 396 N HA -0.002 4.840 4.740 0.171 0.000 0.185 396 N C 1.605 177.132 175.510 0.029 0.000 1.014 396 N CA 1.307 54.367 53.050 0.018 0.000 0.870 396 N CB -0.743 37.753 38.487 0.016 0.000 0.975 396 N HN 0.639 nan 8.380 nan 0.000 0.433 397 L N -0.693 120.557 121.223 0.044 0.000 2.551 397 L HA 0.053 4.496 4.340 0.171 0.000 0.228 397 L C 2.115 179.027 176.870 0.070 0.000 1.153 397 L CA 0.576 55.459 54.840 0.072 0.000 0.851 397 L CB -0.479 41.639 42.059 0.098 0.000 0.959 397 L HN 0.177 nan 8.230 nan 0.000 0.451 398 A N 0.466 123.308 122.820 0.037 0.000 1.968 398 A HA 0.196 4.619 4.320 0.171 0.000 0.217 398 A C 1.437 179.007 177.584 -0.024 0.000 1.169 398 A CA 0.940 52.988 52.037 0.019 0.000 0.638 398 A CB -0.237 18.767 19.000 0.007 0.000 0.812 398 A HN 0.318 nan 8.150 nan 0.000 0.446 399 A N -0.961 121.838 122.820 -0.035 0.000 2.310 399 A HA 0.521 4.944 4.320 0.171 0.000 0.299 399 A C 0.471 177.987 177.584 -0.114 0.000 1.147 399 A CA 0.008 51.991 52.037 -0.089 0.000 0.818 399 A CB -0.342 18.626 19.000 -0.054 0.000 1.096 399 A HN 0.624 nan 8.150 nan 0.000 0.495 400 N N -0.074 118.466 118.700 -0.268 0.000 2.747 400 N HA -0.218 4.625 4.740 0.171 0.000 0.249 400 N C -0.676 174.781 175.510 -0.089 0.000 1.107 400 N CA 0.739 53.635 53.050 -0.256 0.000 0.707 400 N CB -1.648 36.821 38.487 -0.030 0.000 1.054 400 N HN 0.843 nan 8.380 nan 0.000 0.555 401 F N -2.799 117.232 119.950 0.134 0.000 3.093 401 F HA -0.295 4.335 4.527 0.172 0.000 0.287 401 F C 1.281 177.232 175.800 0.251 0.000 0.882 401 F CA 0.465 58.582 58.000 0.195 0.000 1.063 401 F CB -2.081 37.024 39.000 0.175 0.000 1.097 401 F HN 0.313 nan 8.300 nan 0.000 0.604 402 N N 0.731 119.577 118.700 0.243 0.000 2.223 402 N HA -0.088 4.755 4.740 0.171 0.000 0.185 402 N C 2.194 177.798 175.510 0.156 0.000 1.016 402 N CA 1.348 54.499 53.050 0.168 0.000 0.863 402 N CB -0.499 38.041 38.487 0.087 0.000 0.983 402 N HN 0.611 nan 8.380 nan 0.000 0.429 403 G N 0.385 109.311 108.800 0.209 0.000 2.448 403 G HA2 -0.224 3.839 3.960 0.171 0.000 0.219 403 G HA3 -0.224 3.839 3.960 0.171 0.000 0.219 403 G C 1.358 176.392 174.900 0.223 0.000 1.127 403 G CA 0.367 45.612 45.100 0.241 0.000 0.766 403 G HN 0.388 nan 8.290 nan 0.000 0.552 404 Q N -0.266 119.687 119.800 0.255 0.000 2.425 404 Q HA 0.052 4.494 4.340 0.171 0.000 0.204 404 Q C 0.542 176.433 176.000 -0.182 0.000 0.933 404 Q CA -0.349 55.527 55.803 0.122 0.000 0.939 404 Q CB 0.187 29.155 28.738 0.383 0.000 1.044 404 Q HN 0.284 nan 8.270 nan 0.000 0.513 405 N N 1.447 120.031 118.700 -0.194 0.000 2.415 405 N HA -0.035 4.807 4.740 0.171 0.000 0.250 405 N C 0.737 175.912 175.510 -0.557 0.000 1.127 405 N CA 0.324 52.989 53.050 -0.641 0.000 0.945 405 N CB 1.133 39.377 38.487 -0.405 0.000 1.196 405 N HN 0.131 nan 8.380 nan 0.000 0.499 406 T N 0.525 114.593 114.554 -0.810 0.000 3.051 406 T HA -0.037 4.416 4.350 0.171 0.000 0.269 406 T C 1.041 175.528 174.700 -0.356 0.000 1.127 406 T CA 1.034 62.674 62.100 -0.768 0.000 1.107 406 T CB 0.042 68.238 68.868 -1.120 0.000 0.898 406 T HN 0.533 nan 8.240 nan 0.000 0.517 407 E N 0.387 120.389 120.200 -0.330 0.000 2.102 407 E HA 0.083 4.536 4.350 0.171 0.000 0.190 407 E C 1.931 178.453 176.600 -0.131 0.000 0.971 407 E CA 0.449 56.732 56.400 -0.194 0.000 0.821 407 E CB 0.064 29.647 29.700 -0.195 0.000 0.777 407 E HN 0.372 nan 8.360 nan 0.000 0.460 408 I N 1.350 121.835 120.570 -0.142 0.000 2.277 408 I HA -0.116 4.157 4.170 0.171 0.000 0.243 408 I C 1.416 177.512 176.117 -0.034 0.000 1.094 408 I CA 0.908 62.165 61.300 -0.073 0.000 1.393 408 I CB -0.760 37.205 38.000 -0.058 0.000 1.078 408 I HN 0.004 nan 8.210 nan 0.000 0.417 409 N N 1.882 120.571 118.700 -0.019 0.000 2.758 409 N HA -0.018 4.825 4.740 0.171 0.000 0.293 409 N C 0.880 176.437 175.510 0.079 0.000 1.273 409 N CA -0.073 53.004 53.050 0.045 0.000 1.022 409 N CB -0.681 37.873 38.487 0.113 0.000 1.334 409 N HN 0.345 nan 8.380 nan 0.000 0.519 410 N N 0.030 118.745 118.700 0.025 0.000 2.364 410 N HA -0.214 4.629 4.740 0.171 0.000 0.183 410 N C 1.711 177.230 175.510 0.015 0.000 1.022 410 N CA 1.244 54.316 53.050 0.037 0.000 0.883 410 N CB -0.409 38.076 38.487 -0.004 0.000 0.965 410 N HN 0.506 nan 8.380 nan 0.000 0.438 411 M N -1.499 118.086 119.600 -0.025 0.000 2.460 411 M HA 0.099 4.682 4.480 0.171 0.000 0.263 411 M C 0.757 176.971 176.300 -0.142 0.000 1.071 411 M CA 1.302 56.567 55.300 -0.058 0.000 1.096 411 M CB -0.093 32.481 32.600 -0.043 0.000 1.408 411 M HN 0.043 nan 8.290 nan 0.000 0.463 412 N N -0.020 118.512 118.700 -0.280 0.000 2.398 412 N HA 0.172 5.015 4.740 0.171 0.000 0.188 412 N C -1.005 173.877 175.510 -1.047 0.000 1.122 412 N CA 0.435 53.083 53.050 -0.669 0.000 0.866 412 N CB 0.438 38.396 38.487 -0.883 0.000 0.970 412 N HN 0.298 nan 8.380 nan 0.000 0.462 413 F N -0.390 119.447 119.950 -0.189 0.000 2.561 413 F HA 0.308 4.938 4.527 0.171 0.000 0.313 413 F C -0.177 175.599 175.800 -0.039 0.000 1.126 413 F CA -0.793 57.084 58.000 -0.204 0.000 0.918 413 F CB 1.880 40.543 39.000 -0.563 0.000 1.199 413 F HN -0.393 nan 8.300 nan 0.000 0.444 414 T N 2.319 117.009 114.554 0.226 0.000 2.815 414 T HA 0.259 4.712 4.350 0.171 0.000 0.289 414 T C -0.522 174.325 174.700 0.245 0.000 1.000 414 T CA -0.908 61.302 62.100 0.183 0.000 0.958 414 T CB 1.282 70.187 68.868 0.062 0.000 0.944 414 T HN 0.474 nan 8.240 nan 0.000 0.442 415 K N 3.723 124.245 120.400 0.203 0.000 2.379 415 K HA 0.284 4.707 4.320 0.171 0.000 0.284 415 K C 0.457 176.965 176.600 -0.154 0.000 1.044 415 K CA -0.288 55.945 56.287 -0.090 0.000 0.974 415 K CB 0.353 32.758 32.500 -0.158 0.000 0.962 415 K HN 0.561 nan 8.250 nan 0.000 0.474 416 L N 3.186 124.248 121.223 -0.268 0.000 2.316 416 L HA 0.183 4.626 4.340 0.171 0.000 0.207 416 L C 0.581 177.314 176.870 -0.228 0.000 1.070 416 L CA 0.352 55.056 54.840 -0.227 0.000 0.820 416 L CB 0.139 41.955 42.059 -0.405 0.000 0.992 416 L HN 0.577 nan 8.230 nan 0.000 0.466 417 K N 0.038 120.204 120.400 -0.390 0.000 2.557 417 K HA 0.286 4.708 4.320 0.171 0.000 0.257 417 K C -1.429 174.723 176.600 -0.746 0.000 0.933 417 K CA -0.530 55.498 56.287 -0.430 0.000 0.820 417 K CB 1.804 34.113 32.500 -0.318 0.000 1.330 417 K HN -0.110 nan 8.250 nan 0.000 0.432 418 N N 2.548 120.900 118.700 -0.580 0.000 2.479 418 N HA 0.323 5.166 4.740 0.171 0.000 0.285 418 N C -0.233 174.913 175.510 -0.607 0.000 1.075 418 N CA -0.360 52.363 53.050 -0.545 0.000 0.967 418 N CB 0.668 38.998 38.487 -0.263 0.000 1.137 418 N HN 0.397 nan 8.380 nan 0.000 0.472 419 F N -0.893 119.011 119.950 -0.077 0.000 2.694 419 F HA 0.161 4.792 4.527 0.174 0.000 0.292 419 F C 1.053 176.776 175.800 -0.128 0.000 1.121 419 F CA -0.374 57.538 58.000 -0.146 0.000 1.352 419 F CB 0.338 39.284 39.000 -0.091 0.000 1.107 419 F HN 0.273 nan 8.300 nan 0.000 0.597 420 T N 0.813 115.457 114.554 0.149 0.000 2.908 420 T HA 0.305 4.757 4.350 0.171 0.000 0.301 420 T C 1.194 175.932 174.700 0.062 0.000 1.019 420 T CA 1.282 63.478 62.100 0.161 0.000 1.152 420 T CB 0.500 69.430 68.868 0.105 0.000 0.966 420 T HN 0.637 nan 8.240 nan 0.000 0.540 421 G N 2.418 111.278 108.800 0.100 0.000 2.225 421 G HA2 -0.237 3.826 3.960 0.171 0.000 0.254 421 G HA3 -0.237 3.826 3.960 0.171 0.000 0.254 421 G C 0.827 175.727 174.900 -0.000 0.000 0.988 421 G CA 0.195 45.326 45.100 0.051 0.000 0.625 421 G HN 0.661 nan 8.290 nan 0.000 0.527 422 L N -0.125 121.030 121.223 -0.113 0.000 2.509 422 L HA 0.361 4.803 4.340 0.171 0.000 0.222 422 L C 1.110 177.826 176.870 -0.257 0.000 1.123 422 L CA -0.040 54.676 54.840 -0.208 0.000 0.856 422 L CB -0.185 41.707 42.059 -0.278 0.000 0.985 422 L HN 0.185 nan 8.230 nan 0.000 0.456 423 F N 0.209 120.166 119.950 0.012 0.000 2.380 423 F HA 0.103 4.733 4.527 0.171 0.000 0.325 423 F C 1.101 176.772 175.800 -0.215 0.000 1.136 423 F CA -0.623 57.348 58.000 -0.047 0.000 1.171 423 F CB 0.320 39.396 39.000 0.126 0.000 1.230 423 F HN -0.132 nan 8.300 nan 0.000 0.554 424 E N 1.920 121.908 120.200 -0.354 0.000 1.979 424 E HA 0.234 4.686 4.350 0.171 0.000 0.285 424 E C -1.191 175.047 176.600 -0.603 0.000 1.188 424 E CA 0.034 56.197 56.400 -0.395 0.000 1.214 424 E CB -0.025 29.484 29.700 -0.317 0.000 1.210 424 E HN 0.294 nan 8.360 nan 0.000 0.477 425 F N 0.000 119.987 119.950 0.062 0.000 2.286 425 F HA 0.000 4.628 4.527 0.169 0.000 0.279 425 F CA 0.000 58.043 58.000 0.072 0.000 1.383 425 F CB 0.000 39.023 39.000 0.038 0.000 1.145 425 F HN 0.000 nan 8.300 nan 0.000 0.574