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 3ddb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPFVNKQFNY KDPVNGVDIA YIKIPNAGQM QPVKAFKIHN KIWVIPERDT DATA SEQUENCE FTNPEEGDLN PPPEAKQVPV SYYDSTYLST DNEKDNYLKG VTKLFERIYS DATA SEQUENCE TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DGSYRSEELN DATA SEQUENCE LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DFTFGFEESL DATA SEQUENCE EVDTNPLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN RVFKVNTNAY DATA SEQUENCE YEMSGLEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF KDIASTLNKA DATA SEQUENCE KSIVGTTASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK LYKMLTEIYT DATA SEQUENCE EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF NLRNTNLAAN DATA SEQUENCE FNGQNTEINN MNFTKLKNFT GLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.445 176.300 0.241 0.000 1.140 1 M CA 0.000 55.392 55.300 0.154 0.000 0.988 1 M CB 0.000 32.676 32.600 0.127 0.000 1.302 2 P HA 0.249 nan 4.420 nan 0.000 0.276 2 P C -0.029 177.367 177.300 0.160 0.000 1.244 2 P CA -0.305 62.920 63.100 0.209 0.000 0.801 2 P CB 0.942 32.710 31.700 0.113 0.000 1.006 3 F N 1.450 121.354 119.950 -0.076 0.000 2.206 3 F HA -0.021 4.508 4.527 0.003 0.000 0.298 3 F C 0.672 176.410 175.800 -0.104 0.000 1.090 3 F CA 0.862 58.629 58.000 -0.389 0.000 1.323 3 F CB 0.298 38.935 39.000 -0.605 0.000 1.028 3 F HN -0.044 nan 8.300 nan 0.000 0.492 4 V N 1.794 121.703 119.914 -0.008 0.000 2.293 4 V HA 0.152 4.274 4.120 0.003 0.000 0.275 4 V C 0.334 176.361 176.094 -0.111 0.000 1.021 4 V CA -0.550 61.695 62.300 -0.091 0.000 0.815 4 V CB 0.897 32.713 31.823 -0.012 0.000 1.025 4 V HN 0.102 nan 8.190 nan 0.000 0.448 5 N N 2.836 121.434 118.700 -0.169 0.000 2.453 5 N HA -0.012 4.730 4.740 0.003 0.000 0.183 5 N C 0.418 175.797 175.510 -0.218 0.000 1.041 5 N CA 1.076 54.030 53.050 -0.161 0.000 0.900 5 N CB 0.160 38.549 38.487 -0.163 0.000 0.961 5 N HN 0.593 nan 8.380 nan 0.000 0.443 6 K N 0.259 120.442 120.400 -0.361 0.000 2.324 6 K HA 0.299 4.621 4.320 0.003 0.000 0.253 6 K C -0.900 175.365 176.600 -0.559 0.000 0.932 6 K CA -0.660 55.316 56.287 -0.519 0.000 0.799 6 K CB 1.726 33.739 32.500 -0.812 0.000 1.154 6 K HN -0.175 nan 8.250 nan 0.000 0.425 7 Q N 2.420 122.014 119.800 -0.344 0.000 2.835 7 Q HA 0.227 4.569 4.340 0.003 0.000 0.235 7 Q C -0.929 174.991 176.000 -0.133 0.000 1.313 7 Q CA -0.117 55.573 55.803 -0.188 0.000 1.053 7 Q CB -0.365 28.323 28.738 -0.085 0.000 1.443 7 Q HN 0.307 nan 8.270 nan 0.000 0.576 8 F N 0.793 120.723 119.950 -0.033 0.000 2.628 8 F HA -0.020 4.508 4.527 0.002 0.000 0.362 8 F C 0.744 176.504 175.800 -0.065 0.000 1.148 8 F CA 0.348 58.326 58.000 -0.036 0.000 1.352 8 F CB 0.367 39.312 39.000 -0.091 0.000 1.081 8 F HN 0.314 nan 8.300 nan 0.000 0.605 9 N N 1.191 120.018 118.700 0.213 0.000 2.321 9 N HA 0.172 4.914 4.740 0.003 0.000 0.299 9 N C 0.100 175.695 175.510 0.142 0.000 1.048 9 N CA -0.767 52.361 53.050 0.130 0.000 0.836 9 N CB 1.131 39.690 38.487 0.120 0.000 1.269 9 N HN 0.556 nan 8.380 nan 0.000 0.486 10 Y N 1.962 122.259 120.300 -0.005 0.000 2.256 10 Y HA -0.148 4.403 4.550 0.002 0.000 0.288 10 Y C 1.150 177.192 175.900 0.236 0.000 1.155 10 Y CA 1.770 59.917 58.100 0.078 0.000 1.203 10 Y CB 0.204 38.693 38.460 0.048 0.000 0.980 10 Y HN 0.457 nan 8.280 nan 0.000 0.530 11 K N 0.353 120.827 120.400 0.123 0.000 2.487 11 K HA -0.020 4.302 4.320 0.003 0.000 0.192 11 K C -0.218 176.406 176.600 0.040 0.000 1.027 11 K CA 0.124 56.440 56.287 0.049 0.000 1.054 11 K CB -0.077 32.486 32.500 0.105 0.000 0.824 11 K HN 0.211 nan 8.250 nan 0.000 0.510 12 D N 3.144 123.600 120.400 0.094 0.000 2.488 12 D HA 0.002 4.643 4.640 0.003 0.000 0.238 12 D C -2.182 174.132 176.300 0.024 0.000 1.138 12 D CA -1.288 52.772 54.000 0.100 0.000 0.873 12 D CB 0.495 41.419 40.800 0.207 0.000 1.183 12 D HN 0.086 nan 8.370 nan 0.000 0.458 13 P HA -0.036 nan 4.420 nan 0.000 0.268 13 P C -0.003 177.264 177.300 -0.055 0.000 1.205 13 P CA -0.400 62.690 63.100 -0.017 0.000 0.771 13 P CB 0.523 32.226 31.700 0.004 0.000 0.858 14 V N 0.533 120.392 119.914 -0.091 0.000 2.872 14 V HA 0.115 4.237 4.120 0.003 0.000 0.307 14 V C 1.007 177.059 176.094 -0.069 0.000 1.072 14 V CA 0.256 62.473 62.300 -0.139 0.000 1.148 14 V CB -0.255 31.494 31.823 -0.124 0.000 0.954 14 V HN 0.739 nan 8.190 nan 0.000 0.490 15 N N 0.690 119.346 118.700 -0.074 0.000 2.118 15 N HA 0.322 5.064 4.740 0.003 0.000 0.226 15 N C 1.107 176.599 175.510 -0.031 0.000 1.305 15 N CA 0.360 53.388 53.050 -0.037 0.000 0.890 15 N CB 0.831 39.306 38.487 -0.021 0.000 1.118 15 N HN 1.651 nan 8.380 nan 0.000 0.511 16 G N -0.534 108.242 108.800 -0.039 0.000 2.168 16 G HA2 -0.298 3.664 3.960 0.003 0.000 0.263 16 G HA3 -0.298 3.664 3.960 0.003 0.000 0.263 16 G C 0.469 175.381 174.900 0.020 0.000 0.977 16 G CA 0.863 45.953 45.100 -0.017 0.000 0.659 16 G HN 0.291 nan 8.290 nan 0.000 0.533 17 V N 0.195 120.118 119.914 0.017 0.000 3.264 17 V HA 0.216 4.337 4.120 0.003 0.000 0.217 17 V C 1.798 177.900 176.094 0.013 0.000 1.236 17 V CA 1.644 63.965 62.300 0.034 0.000 1.287 17 V CB 0.196 32.017 31.823 -0.002 0.000 1.241 17 V HN 0.399 nan 8.190 nan 0.000 0.518 18 D N -0.458 119.890 120.400 -0.087 0.000 2.433 18 D HA 0.219 4.860 4.640 0.003 0.000 0.211 18 D C 0.209 176.294 176.300 -0.358 0.000 1.114 18 D CA 0.237 54.074 54.000 -0.273 0.000 0.837 18 D CB 0.547 41.261 40.800 -0.144 0.000 0.984 18 D HN 0.434 nan 8.370 nan 0.000 0.505 19 I N 0.908 121.324 120.570 -0.258 0.000 2.503 19 I HA 0.658 4.829 4.170 0.003 0.000 0.282 19 I C -0.843 175.067 176.117 -0.345 0.000 1.059 19 I CA -0.711 60.298 61.300 -0.485 0.000 1.081 19 I CB 1.781 39.550 38.000 -0.384 0.000 1.210 19 I HN 0.058 nan 8.210 nan 0.000 0.450 20 A N 4.651 127.252 122.820 -0.366 0.000 2.599 20 A HA 0.738 5.060 4.320 0.003 0.000 0.290 20 A C -2.038 175.317 177.584 -0.383 0.000 1.101 20 A CA -0.496 51.380 52.037 -0.268 0.000 0.674 20 A CB 1.131 20.102 19.000 -0.047 0.000 1.277 20 A HN 0.440 nan 8.150 nan 0.000 0.419 21 Y N 0.606 120.820 120.300 -0.143 0.000 2.316 21 Y HA 0.574 5.125 4.550 0.002 0.000 0.331 21 Y C 0.713 176.542 175.900 -0.117 0.000 1.083 21 Y CA 0.433 58.458 58.100 -0.126 0.000 1.206 21 Y CB 1.080 39.471 38.460 -0.115 0.000 1.195 21 Y HN 0.693 nan 8.280 nan 0.000 0.497 22 I N -0.396 120.183 120.570 0.014 0.000 3.174 22 I HA 0.732 4.903 4.170 0.003 0.000 0.313 22 I C -1.533 174.575 176.117 -0.016 0.000 1.155 22 I CA -1.357 59.923 61.300 -0.032 0.000 0.977 22 I CB 2.885 40.744 38.000 -0.234 0.000 1.248 22 I HN 0.327 nan 8.210 nan 0.000 0.453 23 K N 3.168 123.553 120.400 -0.024 0.000 2.422 23 K HA 0.627 4.948 4.320 0.003 0.000 0.251 23 K C -1.134 175.394 176.600 -0.120 0.000 0.933 23 K CA -0.736 55.492 56.287 -0.097 0.000 0.798 23 K CB 3.056 35.490 32.500 -0.110 0.000 1.238 23 K HN 0.724 nan 8.250 nan 0.000 0.428 24 I N -0.806 119.694 120.570 -0.118 0.000 2.607 24 I HA 0.491 4.663 4.170 0.003 0.000 0.305 24 I C -2.219 173.802 176.117 -0.160 0.000 0.995 24 I CA -2.657 58.616 61.300 -0.045 0.000 1.148 24 I CB 1.680 39.747 38.000 0.111 0.000 1.323 24 I HN 0.370 nan 8.210 nan 0.000 0.461 25 P HA 0.063 nan 4.420 nan 0.000 0.249 25 P C -0.490 176.229 177.300 -0.967 0.000 1.737 25 P CA -0.070 62.741 63.100 -0.482 0.000 1.128 25 P CB -0.279 31.179 31.700 -0.403 0.000 1.942 26 N N 1.997 120.361 118.700 -0.561 0.000 2.280 26 N HA 0.022 4.763 4.740 0.003 0.000 0.192 26 N C 0.878 176.240 175.510 -0.247 0.000 1.109 26 N CA 0.156 52.961 53.050 -0.408 0.000 0.855 26 N CB -0.249 38.240 38.487 0.003 0.000 0.974 26 N HN 0.230 nan 8.380 nan 0.000 0.482 27 A N -1.492 121.163 122.820 -0.275 0.000 2.861 27 A HA -0.057 4.265 4.320 0.003 0.000 0.261 27 A C 0.687 178.212 177.584 -0.098 0.000 1.351 27 A CA 1.182 53.118 52.037 -0.170 0.000 0.904 27 A CB -1.867 17.050 19.000 -0.137 0.000 1.076 27 A HN 0.809 nan 8.150 nan 0.000 0.729 28 G N -2.131 106.618 108.800 -0.085 0.000 2.975 28 G HA2 0.606 4.568 3.960 0.003 0.000 0.291 28 G HA3 0.606 4.568 3.960 0.003 0.000 0.291 28 G C -0.957 173.920 174.900 -0.038 0.000 1.334 28 G CA -0.317 44.759 45.100 -0.040 0.000 0.843 28 G HN 0.355 nan 8.290 nan 0.000 0.548 29 Q N -0.197 119.597 119.800 -0.009 0.000 2.226 29 Q HA 0.686 5.028 4.340 0.003 0.000 0.256 29 Q C 0.064 176.089 176.000 0.042 0.000 0.962 29 Q CA -0.370 55.430 55.803 -0.005 0.000 0.887 29 Q CB 1.897 30.632 28.738 -0.004 0.000 1.282 29 Q HN 0.827 nan 8.270 nan 0.000 0.449 30 M N -0.854 118.767 119.600 0.035 0.000 2.605 30 M HA 0.382 4.863 4.480 0.003 0.000 0.281 30 M C -1.426 174.900 176.300 0.043 0.000 1.166 30 M CA -0.973 54.382 55.300 0.091 0.000 0.875 30 M CB 1.793 34.463 32.600 0.116 0.000 1.732 30 M HN 0.114 nan 8.290 nan 0.000 0.504 31 Q N 2.583 122.430 119.800 0.078 0.000 2.299 31 Q HA 0.541 4.882 4.340 0.003 0.000 0.246 31 Q C -2.428 173.583 176.000 0.019 0.000 0.935 31 Q CA -1.323 54.508 55.803 0.048 0.000 0.887 31 Q CB 1.067 29.843 28.738 0.064 0.000 1.223 31 Q HN 0.468 nan 8.270 nan 0.000 0.439 32 P HA 0.021 nan 4.420 nan 0.000 0.268 32 P C -0.486 176.894 177.300 0.135 0.000 1.205 32 P CA -0.018 63.121 63.100 0.065 0.000 0.771 32 P CB 0.594 32.362 31.700 0.113 0.000 0.858 33 V N -0.364 119.608 119.914 0.097 0.000 2.715 33 V HA 0.508 4.629 4.120 0.003 0.000 0.310 33 V C 0.103 176.241 176.094 0.074 0.000 1.054 33 V CA -1.379 61.004 62.300 0.137 0.000 0.928 33 V CB 1.717 33.519 31.823 -0.035 0.000 1.007 33 V HN 0.406 nan 8.190 nan 0.000 0.437 34 K N 2.162 122.545 120.400 -0.029 0.000 2.339 34 K HA 0.677 4.999 4.320 0.003 0.000 0.286 34 K C -0.144 176.333 176.600 -0.205 0.000 1.050 34 K CA 0.330 56.329 56.287 -0.481 0.000 0.956 34 K CB 0.785 32.944 32.500 -0.567 0.000 0.990 34 K HN 1.184 nan 8.250 nan 0.000 0.475 35 A N 4.083 126.694 122.820 -0.349 0.000 2.479 35 A HA 0.756 5.077 4.320 0.003 0.000 0.296 35 A C -1.566 175.806 177.584 -0.353 0.000 1.121 35 A CA -0.793 51.215 52.037 -0.049 0.000 0.743 35 A CB 0.790 19.877 19.000 0.145 0.000 1.323 35 A HN 0.627 nan 8.150 nan 0.000 0.415 36 F N 0.458 120.440 119.950 0.054 0.000 2.539 36 F HA 0.459 4.988 4.527 0.002 0.000 0.318 36 F C 0.307 175.799 175.800 -0.513 0.000 1.135 36 F CA -0.467 57.292 58.000 -0.402 0.000 0.915 36 F CB 2.358 40.968 39.000 -0.650 0.000 1.176 36 F HN 0.533 nan 8.300 nan 0.000 0.440 37 K N 4.971 124.831 120.400 -0.900 0.000 2.250 37 K HA 0.327 4.649 4.320 0.003 0.000 0.280 37 K C 0.898 177.240 176.600 -0.431 0.000 1.098 37 K CA -0.211 55.350 56.287 -1.210 0.000 0.916 37 K CB 0.419 31.838 32.500 -1.801 0.000 1.209 37 K HN 0.877 nan 8.250 nan 0.000 0.461 38 I N 0.171 120.596 120.570 -0.241 0.000 3.419 38 I HA 0.169 4.341 4.170 0.003 0.000 0.286 38 I C 0.190 176.201 176.117 -0.176 0.000 1.268 38 I CA 0.099 61.381 61.300 -0.030 0.000 1.414 38 I CB -0.062 37.906 38.000 -0.053 0.000 1.074 38 I HN 0.564 nan 8.210 nan 0.000 0.457 39 H N 0.310 119.134 119.070 -0.410 0.000 2.987 39 H HA 0.322 4.880 4.556 0.003 0.000 0.316 39 H C -0.778 174.330 175.328 -0.366 0.000 1.380 39 H CA -0.829 54.910 56.048 -0.516 0.000 1.160 39 H CB 0.896 30.113 29.762 -0.908 0.000 1.865 39 H HN 0.077 nan 8.280 nan 0.000 0.521 40 N N 2.663 121.045 118.700 -0.530 0.000 2.294 40 N HA -0.012 4.729 4.740 0.003 0.000 0.263 40 N C -0.251 175.268 175.510 0.016 0.000 1.281 40 N CA 1.098 54.018 53.050 -0.217 0.000 0.846 40 N CB 0.247 38.594 38.487 -0.232 0.000 1.061 40 N HN 0.650 nan 8.380 nan 0.000 0.478 41 K N 0.846 121.272 120.400 0.043 0.000 3.547 41 K HA -0.197 4.125 4.320 0.003 0.000 0.309 41 K C -0.600 176.105 176.600 0.175 0.000 1.324 41 K CA 0.952 57.324 56.287 0.141 0.000 0.988 41 K CB -2.086 30.494 32.500 0.133 0.000 1.261 41 K HN 0.625 nan 8.250 nan 0.000 0.444 42 I N 0.052 120.671 120.570 0.083 0.000 2.466 42 I HA 0.378 4.550 4.170 0.003 0.000 0.289 42 I C -0.391 175.721 176.117 -0.008 0.000 1.026 42 I CA -0.758 60.593 61.300 0.084 0.000 1.078 42 I CB 1.178 39.181 38.000 0.005 0.000 1.249 42 I HN -0.088 nan 8.210 nan 0.000 0.429 43 W N 4.945 126.238 121.300 -0.011 0.000 2.781 43 W HA 0.713 5.374 4.660 0.002 0.000 0.345 43 W C -0.907 175.651 176.519 0.064 0.000 1.085 43 W CA -0.743 56.608 57.345 0.010 0.000 1.198 43 W CB 1.687 31.146 29.460 -0.001 0.000 1.423 43 W HN -0.033 nan 8.180 nan 0.000 0.532 44 V N 3.837 123.973 119.914 0.370 0.000 2.531 44 V HA 0.457 4.579 4.120 0.003 0.000 0.301 44 V C -0.475 175.874 176.094 0.426 0.000 1.034 44 V CA -0.963 61.557 62.300 0.367 0.000 0.865 44 V CB 1.503 33.513 31.823 0.311 0.000 0.995 44 V HN 0.358 nan 8.190 nan 0.000 0.424 45 I N 6.516 127.314 120.570 0.379 0.000 2.405 45 I HA 0.339 4.510 4.170 0.003 0.000 0.280 45 I C -2.365 173.882 176.117 0.218 0.000 1.027 45 I CA -1.817 59.669 61.300 0.311 0.000 1.161 45 I CB 2.278 40.427 38.000 0.248 0.000 1.300 45 I HN 0.435 nan 8.210 nan 0.000 0.463 46 P HA 0.142 nan 4.420 nan 0.000 0.226 46 P C -0.688 176.470 177.300 -0.237 0.000 1.783 46 P CA 0.301 63.282 63.100 -0.198 0.000 0.980 46 P CB 0.033 31.712 31.700 -0.034 0.000 1.967 47 E N 0.806 120.924 120.200 -0.136 0.000 2.393 47 E HA 0.361 4.713 4.350 0.003 0.000 0.273 47 E C -0.012 176.575 176.600 -0.022 0.000 0.918 47 E CA -0.949 55.439 56.400 -0.021 0.000 0.773 47 E CB 1.704 31.546 29.700 0.236 0.000 1.275 47 E HN 0.041 nan 8.360 nan 0.000 0.451 48 R N 1.156 121.634 120.500 -0.036 0.000 2.543 48 R HA 0.089 4.431 4.340 0.003 0.000 0.277 48 R C -0.120 176.177 176.300 -0.005 0.000 1.074 48 R CA -0.275 55.814 56.100 -0.018 0.000 1.076 48 R CB 0.084 30.362 30.300 -0.037 0.000 0.993 48 R HN 0.413 nan 8.270 nan 0.000 0.459 49 D N 1.621 122.041 120.400 0.034 0.000 2.435 49 D HA 0.006 4.648 4.640 0.003 0.000 0.230 49 D C 0.310 176.509 176.300 -0.169 0.000 1.215 49 D CA 0.034 54.048 54.000 0.022 0.000 0.947 49 D CB 0.340 41.216 40.800 0.127 0.000 1.048 49 D HN 0.505 nan 8.370 nan 0.000 0.512 50 T N 0.167 114.378 114.554 -0.571 0.000 3.174 50 T HA 0.181 4.532 4.350 0.003 0.000 0.269 50 T C 0.862 175.193 174.700 -0.615 0.000 1.017 50 T CA -0.370 61.396 62.100 -0.557 0.000 0.899 50 T CB -0.436 68.075 68.868 -0.596 0.000 1.077 50 T HN 0.159 nan 8.240 nan 0.000 0.552 51 F N 1.579 121.555 119.950 0.043 0.000 2.537 51 F HA 0.180 4.708 4.527 0.002 0.000 0.277 51 F C 2.774 178.610 175.800 0.059 0.000 1.013 51 F CA 0.588 58.616 58.000 0.047 0.000 1.332 51 F CB -0.869 38.166 39.000 0.058 0.000 1.108 51 F HN 0.243 nan 8.300 nan 0.000 0.679 52 T N -1.729 112.932 114.554 0.178 0.000 2.881 52 T HA -0.124 4.228 4.350 0.003 0.000 0.270 52 T C 0.736 175.483 174.700 0.078 0.000 1.068 52 T CA 1.173 63.297 62.100 0.042 0.000 1.131 52 T CB -0.348 68.354 68.868 -0.277 0.000 0.871 52 T HN 0.075 nan 8.240 nan 0.000 0.479 53 N N 1.490 120.221 118.700 0.052 0.000 2.504 53 N HA 0.300 5.042 4.740 0.003 0.000 0.280 53 N C -2.220 173.310 175.510 0.033 0.000 1.052 53 N CA -2.206 50.870 53.050 0.044 0.000 0.887 53 N CB 2.424 40.920 38.487 0.015 0.000 1.323 53 N HN -0.036 nan 8.380 nan 0.000 0.509 54 P HA -0.107 nan 4.420 nan 0.000 0.218 54 P C 0.335 177.640 177.300 0.008 0.000 1.148 54 P CA 1.204 64.320 63.100 0.026 0.000 0.822 54 P CB 0.587 32.306 31.700 0.032 0.000 0.784 55 E N -0.172 120.035 120.200 0.012 0.000 2.502 55 E HA -0.022 4.329 4.350 0.003 0.000 0.194 55 E C 0.282 176.883 176.600 0.002 0.000 1.062 55 E CA 0.259 56.662 56.400 0.006 0.000 0.867 55 E CB -0.048 29.659 29.700 0.010 0.000 0.888 55 E HN 0.493 nan 8.360 nan 0.000 0.510 56 E N -0.422 119.775 120.200 -0.004 0.000 4.044 56 E HA 0.144 4.496 4.350 0.003 0.000 0.216 56 E C 0.395 176.973 176.600 -0.038 0.000 1.104 56 E CA -0.256 56.140 56.400 -0.007 0.000 1.383 56 E CB 1.277 30.980 29.700 0.004 0.000 1.195 56 E HN 0.140 nan 8.360 nan 0.000 0.442 57 G N 0.651 109.423 108.800 -0.047 0.000 3.126 57 G HA2 -0.055 3.907 3.960 0.003 0.000 0.224 57 G HA3 -0.055 3.907 3.960 0.003 0.000 0.224 57 G C 0.165 175.026 174.900 -0.065 0.000 1.142 57 G CA -0.135 44.913 45.100 -0.086 0.000 0.759 57 G HN 0.086 nan 8.290 nan 0.000 0.550 58 D N 0.602 120.983 120.400 -0.033 0.000 2.329 58 D HA 0.307 4.949 4.640 0.003 0.000 0.232 58 D C 1.323 177.625 176.300 0.004 0.000 1.088 58 D CA -0.521 53.468 54.000 -0.020 0.000 0.835 58 D CB 1.290 42.078 40.800 -0.019 0.000 1.078 58 D HN -0.021 nan 8.370 nan 0.000 0.495 59 L N 2.636 123.863 121.223 0.006 0.000 2.509 59 L HA 0.163 4.504 4.340 0.003 0.000 0.222 59 L C 0.688 177.593 176.870 0.057 0.000 1.123 59 L CA 0.033 54.900 54.840 0.046 0.000 0.856 59 L CB -0.353 41.725 42.059 0.032 0.000 0.985 59 L HN 0.283 nan 8.230 nan 0.000 0.456 60 N N 2.318 121.021 118.700 0.005 0.000 2.492 60 N HA 0.107 4.849 4.740 0.003 0.000 0.262 60 N C -2.240 173.206 175.510 -0.107 0.000 1.202 60 N CA -1.187 51.843 53.050 -0.033 0.000 0.926 60 N CB 0.579 39.041 38.487 -0.042 0.000 1.078 60 N HN -0.024 nan 8.380 nan 0.000 0.454 61 P HA 0.249 nan 4.420 nan 0.000 0.280 61 P C -2.514 174.585 177.300 -0.336 0.000 1.244 61 P CA -1.006 61.816 63.100 -0.464 0.000 0.784 61 P CB 0.714 32.163 31.700 -0.418 0.000 0.913 62 P HA 0.182 nan 4.420 nan 0.000 0.280 62 P C -2.096 175.094 177.300 -0.184 0.000 1.278 62 P CA -1.000 61.966 63.100 -0.222 0.000 0.787 62 P CB -1.272 30.304 31.700 -0.205 0.000 1.163 63 P HA -0.057 nan 4.420 nan 0.000 0.269 63 P C 0.652 177.895 177.300 -0.095 0.000 1.217 63 P CA 0.155 63.199 63.100 -0.094 0.000 0.783 63 P CB 0.758 32.417 31.700 -0.068 0.000 0.898 64 E N 1.900 122.056 120.200 -0.072 0.000 2.049 64 E HA -0.194 4.157 4.350 0.003 0.000 0.198 64 E C 0.949 177.519 176.600 -0.050 0.000 1.007 64 E CA 1.345 57.710 56.400 -0.058 0.000 0.809 64 E CB -0.463 29.212 29.700 -0.041 0.000 0.749 64 E HN 0.545 nan 8.360 nan 0.000 0.450 65 A N 0.221 123.014 122.820 -0.044 0.000 3.077 65 A HA 0.159 4.481 4.320 0.003 0.000 0.255 65 A C 0.766 178.325 177.584 -0.042 0.000 1.728 65 A CA 0.190 52.205 52.037 -0.037 0.000 1.383 65 A CB -0.175 18.807 19.000 -0.030 0.000 1.097 65 A HN 0.188 nan 8.150 nan 0.000 0.634 66 K N -0.646 119.723 120.400 -0.051 0.000 2.504 66 K HA 0.061 4.382 4.320 0.003 0.000 0.189 66 K C -0.027 176.538 176.600 -0.057 0.000 1.803 66 K CA 0.291 56.545 56.287 -0.056 0.000 1.040 66 K CB 0.054 32.510 32.500 -0.074 0.000 1.587 66 K HN 0.573 nan 8.250 nan 0.000 0.584 67 Q N 1.296 121.063 119.800 -0.055 0.000 2.293 67 Q HA 0.306 4.648 4.340 0.003 0.000 0.251 67 Q C -0.359 175.653 176.000 0.020 0.000 0.930 67 Q CA -0.738 55.055 55.803 -0.017 0.000 0.893 67 Q CB 2.060 30.795 28.738 -0.005 0.000 1.215 67 Q HN -0.081 nan 8.270 nan 0.000 0.425 68 V N 3.908 123.856 119.914 0.057 0.000 2.811 68 V HA -0.030 4.092 4.120 0.003 0.000 0.302 68 V C -1.483 174.605 176.094 -0.010 0.000 1.063 68 V CA -0.969 61.339 62.300 0.014 0.000 1.088 68 V CB 0.580 32.411 31.823 0.013 0.000 0.982 68 V HN 0.735 nan 8.190 nan 0.000 0.485 69 P HA -0.122 nan 4.420 nan 0.000 0.213 69 P C 0.385 177.579 177.300 -0.176 0.000 1.176 69 P CA 0.990 63.999 63.100 -0.150 0.000 0.919 69 P CB 0.028 31.550 31.700 -0.296 0.000 0.791 70 V N 0.516 120.223 119.914 -0.344 0.000 2.313 70 V HA 0.303 4.425 4.120 0.003 0.000 0.252 70 V C 0.325 176.220 176.094 -0.331 0.000 1.112 70 V CA 0.285 62.203 62.300 -0.637 0.000 0.984 70 V CB -0.965 30.475 31.823 -0.638 0.000 1.157 70 V HN 0.280 nan 8.190 nan 0.000 0.493 71 S N 3.928 119.566 115.700 -0.104 0.000 2.595 71 S HA 0.714 5.185 4.470 0.003 0.000 0.270 71 S C -1.539 173.140 174.600 0.131 0.000 1.145 71 S CA -0.847 57.325 58.200 -0.047 0.000 0.825 71 S CB 2.001 65.196 63.200 -0.009 0.000 1.107 71 S HN 0.524 nan 8.310 nan 0.000 0.461 72 Y N 0.689 120.839 120.300 -0.250 0.000 2.399 72 Y HA 0.648 5.200 4.550 0.002 0.000 0.327 72 Y C -2.340 173.326 175.900 -0.391 0.000 1.111 72 Y CA -0.806 57.187 58.100 -0.178 0.000 1.047 72 Y CB 1.174 39.539 38.460 -0.158 0.000 1.259 72 Y HN 0.835 nan 8.280 nan 0.000 0.434 73 Y N 4.026 123.918 120.300 -0.680 0.000 2.429 73 Y HA 0.548 5.099 4.550 0.003 0.000 0.342 73 Y C -0.602 174.920 175.900 -0.630 0.000 1.004 73 Y CA -0.802 57.002 58.100 -0.493 0.000 1.075 73 Y CB 2.003 40.312 38.460 -0.252 0.000 1.214 73 Y HN 0.573 nan 8.280 nan 0.000 0.455 74 D N 0.281 120.577 120.400 -0.173 0.000 2.362 74 D HA 0.056 4.697 4.640 0.003 0.000 0.228 74 D C 0.281 176.630 176.300 0.082 0.000 1.326 74 D CA -0.129 53.841 54.000 -0.050 0.000 0.927 74 D CB 0.555 41.367 40.800 0.019 0.000 1.501 74 D HN 0.435 nan 8.370 nan 0.000 0.519 75 S N 1.051 116.790 115.700 0.066 0.000 2.440 75 S HA -0.200 4.271 4.470 0.003 0.000 0.238 75 S C 1.720 176.365 174.600 0.075 0.000 1.010 75 S CA 1.688 59.929 58.200 0.068 0.000 0.972 75 S CB -0.540 62.682 63.200 0.037 0.000 0.774 75 S HN 0.544 nan 8.310 nan 0.000 0.501 76 T N -2.557 112.055 114.554 0.097 0.000 3.081 76 T HA 0.128 4.479 4.350 0.003 0.000 0.255 76 T C 0.472 175.249 174.700 0.127 0.000 1.113 76 T CA -0.430 61.725 62.100 0.092 0.000 1.082 76 T CB -0.729 68.191 68.868 0.087 0.000 0.939 76 T HN 0.433 nan 8.240 nan 0.000 0.506 77 Y N 2.627 122.983 120.300 0.095 0.000 2.620 77 Y HA 0.349 4.901 4.550 0.003 0.000 0.330 77 Y C 0.657 176.610 175.900 0.088 0.000 1.186 77 Y CA -1.678 56.505 58.100 0.139 0.000 1.467 77 Y CB 0.113 38.725 38.460 0.253 0.000 1.262 77 Y HN 0.183 nan 8.280 nan 0.000 0.550 78 L N 4.679 125.458 121.223 -0.740 0.000 3.598 78 L HA -0.277 4.065 4.340 0.003 0.000 0.422 78 L C 0.655 177.328 176.870 -0.329 0.000 1.262 78 L CA 1.561 55.976 54.840 -0.708 0.000 0.889 78 L CB -1.875 39.567 42.059 -1.027 0.000 1.857 78 L HN 0.795 nan 8.230 nan 0.000 0.858 79 S N -4.012 111.580 115.700 -0.181 0.000 2.520 79 S HA 0.324 4.795 4.470 0.003 0.000 0.219 79 S C 0.767 175.327 174.600 -0.067 0.000 1.028 79 S CA 0.342 58.487 58.200 -0.092 0.000 0.921 79 S CB 0.333 63.513 63.200 -0.034 0.000 0.844 79 S HN 0.799 nan 8.310 nan 0.000 0.495 80 T N -0.457 114.048 114.554 -0.081 0.000 2.945 80 T HA 0.481 4.833 4.350 0.003 0.000 0.286 80 T C 0.075 174.717 174.700 -0.096 0.000 1.025 80 T CA -0.552 61.520 62.100 -0.048 0.000 1.039 80 T CB 1.307 70.166 68.868 -0.015 0.000 1.068 80 T HN -0.172 nan 8.240 nan 0.000 0.497 81 D N 0.818 121.200 120.400 -0.030 0.000 2.178 81 D HA -0.115 4.526 4.640 0.003 0.000 0.201 81 D C 1.829 178.102 176.300 -0.046 0.000 0.980 81 D CA 1.089 55.075 54.000 -0.023 0.000 0.842 81 D CB -0.254 40.652 40.800 0.177 0.000 0.948 81 D HN 0.637 nan 8.370 nan 0.000 0.472 82 N N 1.072 119.768 118.700 -0.008 0.000 2.142 82 N HA -0.148 4.594 4.740 0.003 0.000 0.186 82 N C 1.469 176.962 175.510 -0.027 0.000 1.023 82 N CA 1.094 54.146 53.050 0.004 0.000 0.852 82 N CB 0.024 38.522 38.487 0.018 0.000 0.998 82 N HN 0.224 nan 8.380 nan 0.000 0.424 83 E N 0.011 120.177 120.200 -0.056 0.000 2.077 83 E HA -0.131 4.220 4.350 0.003 0.000 0.193 83 E C 1.818 178.359 176.600 -0.097 0.000 0.989 83 E CA 0.967 57.334 56.400 -0.055 0.000 0.800 83 E CB 0.018 29.663 29.700 -0.092 0.000 0.746 83 E HN 0.409 nan 8.360 nan 0.000 0.452 84 K N 0.588 120.833 120.400 -0.260 0.000 2.097 84 K HA -0.164 4.158 4.320 0.003 0.000 0.205 84 K C 1.838 178.309 176.600 -0.214 0.000 1.050 84 K CA 1.410 57.449 56.287 -0.413 0.000 0.938 84 K CB -0.061 31.791 32.500 -1.080 0.000 0.718 84 K HN 0.043 nan 8.250 nan 0.000 0.442 85 D N 0.957 121.284 120.400 -0.121 0.000 2.117 85 D HA -0.155 4.487 4.640 0.003 0.000 0.198 85 D C 1.714 178.032 176.300 0.030 0.000 0.982 85 D CA 1.060 55.081 54.000 0.035 0.000 0.828 85 D CB -0.031 40.820 40.800 0.085 0.000 0.967 85 D HN 0.107 nan 8.370 nan 0.000 0.464 86 N N -1.371 117.345 118.700 0.028 0.000 2.244 86 N HA -0.198 4.543 4.740 0.003 0.000 0.183 86 N C 1.718 177.260 175.510 0.053 0.000 1.016 86 N CA 0.546 53.614 53.050 0.031 0.000 0.866 86 N CB -0.087 38.414 38.487 0.024 0.000 0.980 86 N HN 0.297 nan 8.380 nan 0.000 0.430 87 Y N 1.316 121.597 120.300 -0.033 0.000 2.163 87 Y HA -0.181 4.370 4.550 0.003 0.000 0.288 87 Y C 2.305 178.216 175.900 0.019 0.000 1.136 87 Y CA 1.086 59.189 58.100 0.006 0.000 1.147 87 Y CB -0.431 38.021 38.460 -0.013 0.000 0.987 87 Y HN 0.018 nan 8.280 nan 0.000 0.509 88 L N 1.085 122.407 121.223 0.165 0.000 2.017 88 L HA -0.197 4.145 4.340 0.003 0.000 0.208 88 L C 2.111 178.979 176.870 -0.004 0.000 1.073 88 L CA 1.965 56.836 54.840 0.051 0.000 0.745 88 L CB -0.762 41.234 42.059 -0.106 0.000 0.894 88 L HN 0.142 nan 8.230 nan 0.000 0.432 89 K N -0.884 119.514 120.400 -0.004 0.000 2.097 89 K HA -0.052 4.270 4.320 0.003 0.000 0.205 89 K C 1.984 178.571 176.600 -0.023 0.000 1.050 89 K CA 1.068 57.355 56.287 -0.001 0.000 0.938 89 K CB -0.596 31.906 32.500 0.003 0.000 0.718 89 K HN 0.547 nan 8.250 nan 0.000 0.442 90 G N 0.743 109.503 108.800 -0.067 0.000 2.402 90 G HA2 -0.184 3.778 3.960 0.003 0.000 0.216 90 G HA3 -0.184 3.778 3.960 0.003 0.000 0.216 90 G C 1.555 176.404 174.900 -0.084 0.000 1.162 90 G CA 0.468 45.503 45.100 -0.109 0.000 0.777 90 G HN 0.074 nan 8.290 nan 0.000 0.539 91 V N 0.992 120.845 119.914 -0.102 0.000 2.343 91 V HA -0.172 3.950 4.120 0.003 0.000 0.247 91 V C 3.155 179.360 176.094 0.186 0.000 1.051 91 V CA 2.310 64.620 62.300 0.016 0.000 1.036 91 V CB -0.827 30.989 31.823 -0.011 0.000 0.654 91 V HN 0.369 nan 8.190 nan 0.000 0.451 92 T N -0.553 114.087 114.554 0.143 0.000 2.708 92 T HA -0.264 4.088 4.350 0.003 0.000 0.266 92 T C 1.975 176.769 174.700 0.156 0.000 1.037 92 T CA 1.929 64.135 62.100 0.177 0.000 1.146 92 T CB -0.204 68.726 68.868 0.103 0.000 0.865 92 T HN 0.427 nan 8.240 nan 0.000 0.435 93 K N 0.553 120.996 120.400 0.072 0.000 2.097 93 K HA 0.008 4.329 4.320 0.003 0.000 0.206 93 K C 2.172 178.792 176.600 0.033 0.000 1.049 93 K CA 1.004 57.316 56.287 0.041 0.000 0.933 93 K CB -0.234 32.271 32.500 0.009 0.000 0.717 93 K HN 0.292 nan 8.250 nan 0.000 0.442 94 L N -0.332 120.888 121.223 -0.006 0.000 2.093 94 L HA -0.124 4.218 4.340 0.003 0.000 0.208 94 L C 2.144 178.933 176.870 -0.136 0.000 1.085 94 L CA 0.987 55.767 54.840 -0.100 0.000 0.755 94 L CB -0.378 41.569 42.059 -0.187 0.000 0.904 94 L HN 0.148 nan 8.230 nan 0.000 0.435 95 F N 0.463 120.350 119.950 -0.105 0.000 2.171 95 F HA -0.193 4.336 4.527 0.003 0.000 0.300 95 F C 2.687 178.421 175.800 -0.110 0.000 1.090 95 F CA 1.160 59.064 58.000 -0.161 0.000 1.293 95 F CB -0.055 38.893 39.000 -0.088 0.000 1.013 95 F HN 0.058 nan 8.300 nan 0.000 0.486 96 E N -0.074 120.227 120.200 0.168 0.000 2.072 96 E HA -0.202 4.149 4.350 0.003 0.000 0.191 96 E C 2.211 178.863 176.600 0.086 0.000 0.985 96 E CA 0.809 57.298 56.400 0.149 0.000 0.801 96 E CB -0.469 29.287 29.700 0.093 0.000 0.750 96 E HN 0.379 nan 8.360 nan 0.000 0.452 97 R N 0.737 121.247 120.500 0.017 0.000 2.081 97 R HA -0.067 4.275 4.340 0.003 0.000 0.235 97 R C 2.447 178.864 176.300 0.196 0.000 1.131 97 R CA 1.072 57.178 56.100 0.011 0.000 0.960 97 R CB -0.243 30.003 30.300 -0.090 0.000 0.856 97 R HN 0.100 nan 8.270 nan 0.000 0.436 98 I N -0.397 120.260 120.570 0.144 0.000 2.179 98 I HA -0.280 3.892 4.170 0.003 0.000 0.242 98 I C 2.015 178.217 176.117 0.142 0.000 1.088 98 I CA 1.155 62.583 61.300 0.213 0.000 1.357 98 I CB -0.351 37.599 38.000 -0.084 0.000 1.051 98 I HN 0.247 nan 8.210 nan 0.000 0.409 99 Y N 1.695 121.946 120.300 -0.082 0.000 2.352 99 Y HA -0.232 4.320 4.550 0.003 0.000 0.292 99 Y C 2.786 178.694 175.900 0.012 0.000 1.136 99 Y CA 1.209 59.252 58.100 -0.096 0.000 1.227 99 Y CB -0.313 38.074 38.460 -0.122 0.000 0.991 99 Y HN 0.242 nan 8.280 nan 0.000 0.545 100 S N -1.171 114.573 115.700 0.075 0.000 2.515 100 S HA -0.036 4.435 4.470 0.003 0.000 0.231 100 S C 0.924 175.540 174.600 0.027 0.000 0.987 100 S CA 0.378 58.603 58.200 0.042 0.000 0.936 100 S CB -1.231 62.028 63.200 0.100 0.000 0.766 100 S HN 0.441 nan 8.310 nan 0.000 0.528 101 T N -1.347 113.211 114.554 0.006 0.000 2.929 101 T HA 0.430 4.781 4.350 0.003 0.000 0.284 101 T C 0.232 174.826 174.700 -0.176 0.000 1.014 101 T CA -0.717 61.370 62.100 -0.022 0.000 1.051 101 T CB 1.377 70.190 68.868 -0.093 0.000 1.028 101 T HN -0.115 nan 8.240 nan 0.000 0.485 102 D N 0.341 120.659 120.400 -0.137 0.000 2.117 102 D HA -0.083 4.558 4.640 0.003 0.000 0.197 102 D C 1.893 177.948 176.300 -0.410 0.000 0.987 102 D CA 0.842 54.725 54.000 -0.195 0.000 0.829 102 D CB -0.094 40.697 40.800 -0.016 0.000 0.961 102 D HN 0.443 nan 8.370 nan 0.000 0.460 103 L N 0.810 121.486 121.223 -0.912 0.000 2.046 103 L HA -0.011 4.331 4.340 0.003 0.000 0.208 103 L C 2.214 178.727 176.870 -0.595 0.000 1.077 103 L CA 1.982 56.219 54.840 -1.006 0.000 0.747 103 L CB -0.823 40.081 42.059 -1.924 0.000 0.896 103 L HN 0.028 nan 8.230 nan 0.000 0.432 104 G N -0.961 107.617 108.800 -0.369 0.000 2.402 104 G HA2 -0.299 3.663 3.960 0.003 0.000 0.216 104 G HA3 -0.299 3.663 3.960 0.003 0.000 0.216 104 G C 1.790 176.631 174.900 -0.099 0.000 1.162 104 G CA 0.718 45.809 45.100 -0.014 0.000 0.777 104 G HN 0.422 nan 8.290 nan 0.000 0.539 105 R N -0.309 120.092 120.500 -0.165 0.000 2.081 105 R HA 0.019 4.361 4.340 0.003 0.000 0.235 105 R C 2.545 178.822 176.300 -0.038 0.000 1.131 105 R CA 1.421 57.451 56.100 -0.118 0.000 0.960 105 R CB -0.284 29.825 30.300 -0.318 0.000 0.856 105 R HN 0.381 nan 8.270 nan 0.000 0.436 106 M N 0.300 119.834 119.600 -0.111 0.000 2.086 106 M HA -0.166 4.315 4.480 0.003 0.000 0.261 106 M C 2.254 178.460 176.300 -0.157 0.000 1.067 106 M CA 1.297 56.573 55.300 -0.040 0.000 1.116 106 M CB -0.364 32.260 32.600 0.041 0.000 1.348 106 M HN 0.216 nan 8.290 nan 0.000 0.407 107 L N 0.705 121.616 121.223 -0.520 0.000 2.017 107 L HA -0.154 4.188 4.340 0.003 0.000 0.208 107 L C 2.079 178.768 176.870 -0.301 0.000 1.073 107 L CA 1.877 56.213 54.840 -0.840 0.000 0.745 107 L CB -0.646 40.962 42.059 -0.752 0.000 0.894 107 L HN 0.255 nan 8.230 nan 0.000 0.432 108 L N -1.131 119.996 121.223 -0.160 0.000 2.083 108 L HA -0.192 4.149 4.340 0.003 0.000 0.209 108 L C 2.333 179.252 176.870 0.082 0.000 1.083 108 L CA 1.599 56.405 54.840 -0.056 0.000 0.752 108 L CB -0.946 40.999 42.059 -0.190 0.000 0.899 108 L HN 0.304 nan 8.230 nan 0.000 0.433 109 T N -1.160 113.460 114.554 0.110 0.000 2.746 109 T HA -0.158 4.193 4.350 0.003 0.000 0.267 109 T C 2.154 176.945 174.700 0.152 0.000 1.039 109 T CA 1.646 63.843 62.100 0.161 0.000 1.142 109 T CB -0.084 68.875 68.868 0.152 0.000 0.866 109 T HN 0.254 nan 8.240 nan 0.000 0.444 110 S N 0.966 116.748 115.700 0.136 0.000 2.382 110 S HA 0.018 4.489 4.470 0.003 0.000 0.228 110 S C 2.022 176.803 174.600 0.301 0.000 1.027 110 S CA 0.808 59.139 58.200 0.219 0.000 0.991 110 S CB -0.383 62.949 63.200 0.220 0.000 0.823 110 S HN 0.412 nan 8.310 nan 0.000 0.469 111 I N 0.916 121.603 120.570 0.194 0.000 2.252 111 I HA -0.128 4.044 4.170 0.003 0.000 0.245 111 I C 2.093 178.309 176.117 0.165 0.000 1.102 111 I CA 0.880 62.294 61.300 0.190 0.000 1.385 111 I CB -0.345 37.726 38.000 0.117 0.000 1.064 111 I HN 0.149 nan 8.210 nan 0.000 0.414 112 V N 0.840 120.852 119.914 0.164 0.000 2.427 112 V HA -0.229 3.892 4.120 0.003 0.000 0.248 112 V C 2.373 178.533 176.094 0.109 0.000 1.051 112 V CA 1.730 64.121 62.300 0.153 0.000 1.048 112 V CB -0.744 31.195 31.823 0.193 0.000 0.666 112 V HN 0.388 nan 8.190 nan 0.000 0.456 113 R N 0.419 120.991 120.500 0.119 0.000 2.236 113 R HA 0.043 4.385 4.340 0.003 0.000 0.208 113 R C 1.791 178.081 176.300 -0.017 0.000 1.036 113 R CA 0.758 56.898 56.100 0.067 0.000 1.001 113 R CB -0.342 30.027 30.300 0.116 0.000 0.896 113 R HN 0.520 nan 8.270 nan 0.000 0.464 114 G N 1.717 110.497 108.800 -0.033 0.000 3.392 114 G HA2 0.099 4.061 3.960 0.003 0.000 0.247 114 G HA3 0.099 4.061 3.960 0.003 0.000 0.247 114 G C 0.243 175.018 174.900 -0.208 0.000 1.161 114 G CA -0.379 44.488 45.100 -0.389 0.000 1.739 114 G HN 0.132 nan 8.290 nan 0.000 0.619 115 I N 1.044 121.565 120.570 -0.081 0.000 2.741 115 I HA 0.012 4.184 4.170 0.003 0.000 0.288 115 I C -1.798 174.457 176.117 0.229 0.000 1.192 115 I CA -1.301 60.044 61.300 0.075 0.000 1.426 115 I CB 0.842 38.861 38.000 0.033 0.000 1.367 115 I HN 0.057 nan 8.210 nan 0.000 0.563 116 P HA -0.086 nan 4.420 nan 0.000 0.264 116 P C -0.332 177.257 177.300 0.481 0.000 1.193 116 P CA -0.019 63.267 63.100 0.311 0.000 0.763 116 P CB 0.267 32.124 31.700 0.262 0.000 0.810 117 F N 3.647 123.691 119.950 0.158 0.000 2.563 117 F HA 0.096 4.625 4.527 0.003 0.000 0.363 117 F C -0.032 175.804 175.800 0.061 0.000 1.123 117 F CA -0.075 57.790 58.000 -0.225 0.000 1.307 117 F CB 0.217 38.813 39.000 -0.675 0.000 1.115 117 F HN 0.348 nan 8.300 nan 0.000 0.592 118 W N 5.743 126.355 121.300 -1.145 0.000 1.836 118 W HA 0.380 5.042 4.660 0.003 0.000 0.449 118 W C 0.761 176.778 176.519 -0.838 0.000 0.787 118 W CA -0.844 56.102 57.345 -0.665 0.000 1.729 118 W CB 0.441 29.683 29.460 -0.363 0.000 1.802 118 W HN 0.660 nan 8.180 nan 0.000 0.257 119 G N 0.173 108.842 108.800 -0.218 0.000 4.144 119 G HA2 0.277 4.238 3.960 0.003 0.000 0.297 119 G HA3 0.277 4.238 3.960 0.003 0.000 0.297 119 G C 1.088 176.098 174.900 0.183 0.000 1.090 119 G CA 0.027 45.182 45.100 0.092 0.000 0.870 119 G HN 0.496 nan 8.290 nan 0.000 0.532 120 G N 0.648 109.493 108.800 0.075 0.000 2.777 120 G HA2 0.182 4.143 3.960 0.003 0.000 0.211 120 G HA3 0.182 4.143 3.960 0.003 0.000 0.211 120 G C 1.153 176.101 174.900 0.081 0.000 1.149 120 G CA 0.721 45.878 45.100 0.095 0.000 0.785 120 G HN 0.634 nan 8.290 nan 0.000 0.536 121 S N -0.827 114.910 115.700 0.062 0.000 2.579 121 S HA 0.276 4.748 4.470 0.003 0.000 0.275 121 S C 1.050 175.693 174.600 0.073 0.000 1.345 121 S CA 0.549 58.785 58.200 0.060 0.000 1.031 121 S CB 1.622 64.859 63.200 0.062 0.000 0.892 121 S HN 0.006 nan 8.310 nan 0.000 0.529 122 T N 0.983 115.574 114.554 0.061 0.000 3.060 122 T HA 0.331 4.682 4.350 0.003 0.000 0.249 122 T C 0.149 174.880 174.700 0.053 0.000 1.079 122 T CA -0.122 62.013 62.100 0.058 0.000 1.013 122 T CB -0.597 68.300 68.868 0.049 0.000 0.975 122 T HN 0.615 nan 8.240 nan 0.000 0.518 123 I N 2.460 123.062 120.570 0.053 0.000 2.389 123 I HA 0.270 4.442 4.170 0.003 0.000 0.288 123 I C 0.142 176.294 176.117 0.058 0.000 0.999 123 I CA -0.862 60.468 61.300 0.049 0.000 1.129 123 I CB 2.060 40.086 38.000 0.042 0.000 1.288 123 I HN 0.160 nan 8.210 nan 0.000 0.444 124 D N 1.870 122.304 120.400 0.058 0.000 2.379 124 D HA -0.142 4.500 4.640 0.003 0.000 0.243 124 D C 1.285 177.623 176.300 0.063 0.000 1.088 124 D CA 0.447 54.486 54.000 0.065 0.000 0.925 124 D CB -0.201 40.635 40.800 0.059 0.000 0.888 124 D HN 0.597 nan 8.370 nan 0.000 0.529 125 T N -3.043 111.545 114.554 0.057 0.000 3.092 125 T HA 0.095 4.446 4.350 0.003 0.000 0.258 125 T C 0.138 174.875 174.700 0.062 0.000 1.031 125 T CA -0.610 61.522 62.100 0.054 0.000 0.925 125 T CB -0.173 68.721 68.868 0.043 0.000 1.036 125 T HN 0.335 nan 8.240 nan 0.000 0.544 126 E N 1.152 121.395 120.200 0.072 0.000 2.363 126 E HA 0.398 4.749 4.350 0.003 0.000 0.281 126 E C -1.561 175.100 176.600 0.102 0.000 0.953 126 E CA -0.955 55.497 56.400 0.086 0.000 0.778 126 E CB 1.327 31.075 29.700 0.079 0.000 1.220 126 E HN 0.193 nan 8.360 nan 0.000 0.431 127 L N 1.751 123.055 121.223 0.134 0.000 2.292 127 L HA 0.527 4.868 4.340 0.003 0.000 0.284 127 L C 0.136 177.188 176.870 0.303 0.000 1.065 127 L CA -0.470 54.475 54.840 0.174 0.000 0.806 127 L CB 0.885 43.038 42.059 0.158 0.000 1.175 127 L HN 0.499 nan 8.230 nan 0.000 0.431 128 K N 2.355 122.871 120.400 0.193 0.000 2.468 128 K HA 0.437 4.759 4.320 0.003 0.000 0.252 128 K C -1.128 175.305 176.600 -0.279 0.000 0.932 128 K CA -0.676 55.616 56.287 0.008 0.000 0.794 128 K CB 2.693 35.179 32.500 -0.023 0.000 1.241 128 K HN 0.312 nan 8.250 nan 0.000 0.428 129 V N 5.331 124.706 119.914 -0.898 0.000 2.963 129 V HA 0.219 4.341 4.120 0.003 0.000 0.306 129 V C -0.127 175.717 176.094 -0.417 0.000 1.077 129 V CA 0.004 61.662 62.300 -1.069 0.000 1.124 129 V CB 0.550 31.534 31.823 -1.399 0.000 0.987 129 V HN 0.656 nan 8.190 nan 0.000 0.487 130 I N 5.522 125.951 120.570 -0.234 0.000 2.304 130 I HA 0.253 4.425 4.170 0.003 0.000 0.291 130 I C 0.989 177.066 176.117 -0.066 0.000 1.018 130 I CA -0.392 60.879 61.300 -0.049 0.000 1.260 130 I CB 1.312 39.376 38.000 0.107 0.000 1.390 130 I HN 0.873 nan 8.210 nan 0.000 0.475 131 D N 2.288 122.638 120.400 -0.083 0.000 2.228 131 D HA -0.249 4.392 4.640 0.003 0.000 0.203 131 D C 1.646 177.913 176.300 -0.055 0.000 0.988 131 D CA 1.672 55.618 54.000 -0.089 0.000 0.864 131 D CB -0.352 40.384 40.800 -0.106 0.000 0.928 131 D HN 0.619 nan 8.370 nan 0.000 0.469 132 T N -3.524 111.021 114.554 -0.016 0.000 3.163 132 T HA -0.011 4.341 4.350 0.003 0.000 0.260 132 T C 0.977 175.778 174.700 0.168 0.000 1.156 132 T CA 0.077 62.190 62.100 0.021 0.000 1.072 132 T CB -0.279 68.622 68.868 0.055 0.000 0.937 132 T HN 0.038 nan 8.240 nan 0.000 0.528 133 N N 0.527 119.302 118.700 0.125 0.000 2.279 133 N HA 0.273 5.015 4.740 0.003 0.000 0.226 133 N C -0.564 175.006 175.510 0.100 0.000 1.126 133 N CA -0.169 52.975 53.050 0.157 0.000 0.846 133 N CB 0.102 38.678 38.487 0.148 0.000 1.050 133 N HN 0.440 nan 8.380 nan 0.000 0.502 134 C N 0.240 119.577 119.300 0.061 0.000 3.044 134 C HA 0.711 5.173 4.460 0.003 0.000 0.315 134 C C 0.092 175.076 174.990 -0.010 0.000 1.320 134 C CA -1.112 57.912 59.018 0.009 0.000 1.582 134 C CB 1.558 29.278 27.740 -0.034 0.000 2.039 134 C HN 0.303 nan 8.230 nan 0.000 0.466 135 I N -0.280 120.243 120.570 -0.078 0.000 2.934 135 I HA 0.600 4.772 4.170 0.003 0.000 0.306 135 I C -1.138 174.906 176.117 -0.121 0.000 1.110 135 I CA -0.495 60.729 61.300 -0.126 0.000 1.019 135 I CB 1.706 39.541 38.000 -0.275 0.000 1.227 135 I HN 0.459 nan 8.210 nan 0.000 0.434 136 N N 3.143 121.787 118.700 -0.094 0.000 2.469 136 N HA 0.409 5.151 4.740 0.003 0.000 0.253 136 N C -0.932 174.647 175.510 0.115 0.000 0.970 136 N CA -0.322 52.738 53.050 0.017 0.000 0.940 136 N CB 2.395 40.844 38.487 -0.064 0.000 1.128 136 N HN 0.393 nan 8.380 nan 0.000 0.503 137 V N 3.575 123.527 119.914 0.063 0.000 2.439 137 V HA 0.378 4.500 4.120 0.003 0.000 0.282 137 V C 0.866 176.927 176.094 -0.056 0.000 1.039 137 V CA -0.764 61.526 62.300 -0.016 0.000 0.913 137 V CB 1.337 33.135 31.823 -0.043 0.000 0.983 137 V HN 0.481 nan 8.190 nan 0.000 0.460 138 I N 4.959 125.415 120.570 -0.189 0.000 2.452 138 I HA 0.166 4.337 4.170 0.003 0.000 0.287 138 I C 0.727 176.736 176.117 -0.180 0.000 1.079 138 I CA 0.117 61.185 61.300 -0.388 0.000 1.387 138 I CB 0.550 38.309 38.000 -0.402 0.000 1.404 138 I HN 0.702 nan 8.210 nan 0.000 0.522 139 Q N 7.576 127.280 119.800 -0.161 0.000 2.318 139 Q HA 0.191 4.533 4.340 0.003 0.000 0.222 139 Q C -1.548 174.405 176.000 -0.078 0.000 1.003 139 Q CA -1.519 54.234 55.803 -0.083 0.000 0.936 139 Q CB 0.351 29.054 28.738 -0.057 0.000 1.204 139 Q HN 0.372 nan 8.270 nan 0.000 0.524 140 P HA -0.189 nan 4.420 nan 0.000 0.219 140 P C 0.284 177.556 177.300 -0.047 0.000 1.146 140 P CA 1.400 64.475 63.100 -0.041 0.000 0.808 140 P CB 0.086 31.770 31.700 -0.028 0.000 0.779 141 D N -2.043 118.327 120.400 -0.050 0.000 2.340 141 D HA 0.069 4.710 4.640 0.003 0.000 0.220 141 D C 1.429 177.690 176.300 -0.064 0.000 1.039 141 D CA 0.611 54.583 54.000 -0.047 0.000 0.866 141 D CB -0.799 39.981 40.800 -0.034 0.000 0.913 141 D HN 0.225 nan 8.370 nan 0.000 0.523 142 G N 0.235 108.977 108.800 -0.097 0.000 2.195 142 G HA2 -0.290 3.671 3.960 0.003 0.000 0.246 142 G HA3 -0.290 3.671 3.960 0.003 0.000 0.246 142 G C 0.429 175.221 174.900 -0.180 0.000 0.984 142 G CA 0.458 45.477 45.100 -0.136 0.000 0.633 142 G HN 0.832 nan 8.290 nan 0.000 0.525 143 S N -0.461 115.161 115.700 -0.129 0.000 2.652 143 S HA 0.732 5.203 4.470 0.003 0.000 0.270 143 S C -0.162 174.347 174.600 -0.151 0.000 1.243 143 S CA -0.684 57.466 58.200 -0.084 0.000 0.999 143 S CB 1.476 64.666 63.200 -0.016 0.000 0.973 143 S HN 0.385 nan 8.310 nan 0.000 0.544 144 Y N 0.945 121.228 120.300 -0.029 0.000 2.334 144 Y HA 0.537 5.088 4.550 0.003 0.000 0.328 144 Y C 0.826 176.706 175.900 -0.034 0.000 1.130 144 Y CA -0.609 57.469 58.100 -0.036 0.000 1.163 144 Y CB 1.440 39.872 38.460 -0.047 0.000 1.207 144 Y HN 0.787 nan 8.280 nan 0.000 0.471 145 R N 0.520 121.096 120.500 0.128 0.000 2.686 145 R HA 0.676 5.018 4.340 0.003 0.000 0.283 145 R C -1.184 175.145 176.300 0.050 0.000 0.978 145 R CA -0.937 55.202 56.100 0.065 0.000 0.897 145 R CB 1.796 32.117 30.300 0.036 0.000 1.192 145 R HN 0.538 nan 8.270 nan 0.000 0.457 146 S N 1.099 116.811 115.700 0.021 0.000 2.489 146 S HA 0.111 4.583 4.470 0.003 0.000 0.277 146 S C -0.669 173.934 174.600 0.004 0.000 1.230 146 S CA -0.482 57.713 58.200 -0.007 0.000 1.053 146 S CB 0.602 63.782 63.200 -0.033 0.000 0.955 146 S HN 0.646 nan 8.310 nan 0.000 0.488 147 E N 3.581 123.778 120.200 -0.005 0.000 2.224 147 E HA 0.268 4.620 4.350 0.003 0.000 0.265 147 E C -0.928 175.693 176.600 0.035 0.000 0.878 147 E CA -0.585 55.835 56.400 0.034 0.000 0.759 147 E CB 1.111 30.849 29.700 0.062 0.000 1.164 147 E HN 0.681 nan 8.360 nan 0.000 0.414 148 E N 3.556 123.805 120.200 0.082 0.000 2.366 148 E HA 0.383 4.734 4.350 0.003 0.000 0.266 148 E C -0.318 176.363 176.600 0.134 0.000 1.051 148 E CA -0.210 56.251 56.400 0.103 0.000 0.884 148 E CB 1.032 30.829 29.700 0.161 0.000 1.006 148 E HN 0.390 nan 8.360 nan 0.000 0.417 149 L N -0.358 120.940 121.223 0.125 0.000 2.540 149 L HA 0.535 4.876 4.340 0.003 0.000 0.256 149 L C -0.510 176.436 176.870 0.127 0.000 1.001 149 L CA -1.023 53.911 54.840 0.157 0.000 0.843 149 L CB 1.717 43.871 42.059 0.158 0.000 1.436 149 L HN 0.197 nan 8.230 nan 0.000 0.410 150 N N 0.512 119.291 118.700 0.132 0.000 2.454 150 N HA 0.350 5.092 4.740 0.003 0.000 0.177 150 N C -0.539 175.016 175.510 0.075 0.000 1.049 150 N CA 0.485 53.599 53.050 0.107 0.000 0.887 150 N CB 0.735 39.289 38.487 0.112 0.000 1.095 150 N HN 0.556 nan 8.380 nan 0.000 0.446 151 L N 0.198 121.467 121.223 0.077 0.000 2.472 151 L HA 0.602 4.944 4.340 0.003 0.000 0.260 151 L C -1.715 175.171 176.870 0.027 0.000 0.963 151 L CA -0.740 54.126 54.840 0.043 0.000 0.829 151 L CB 2.315 44.443 42.059 0.116 0.000 1.348 151 L HN -0.274 nan 8.230 nan 0.000 0.408 152 V N 5.351 125.216 119.914 -0.082 0.000 2.577 152 V HA 0.550 4.671 4.120 0.003 0.000 0.303 152 V C -0.725 175.439 176.094 0.115 0.000 1.042 152 V CA -0.545 61.739 62.300 -0.028 0.000 0.872 152 V CB 1.950 33.565 31.823 -0.347 0.000 0.998 152 V HN 0.501 nan 8.190 nan 0.000 0.423 153 I N 5.747 126.462 120.570 0.242 0.000 2.336 153 I HA 0.553 4.725 4.170 0.003 0.000 0.292 153 I C -0.150 176.198 176.117 0.384 0.000 0.991 153 I CA -0.214 61.274 61.300 0.315 0.000 1.227 153 I CB 1.363 39.582 38.000 0.366 0.000 1.366 153 I HN 0.564 nan 8.210 nan 0.000 0.466 154 I N 3.405 124.208 120.570 0.388 0.000 3.042 154 I HA 0.706 4.878 4.170 0.003 0.000 0.310 154 I C 0.474 176.794 176.117 0.337 0.000 1.117 154 I CA -0.587 60.925 61.300 0.354 0.000 1.003 154 I CB 2.364 40.576 38.000 0.352 0.000 1.228 154 I HN 0.614 nan 8.210 nan 0.000 0.443 155 G N 4.001 112.896 108.800 0.158 0.000 2.636 155 G HA2 0.375 4.336 3.960 0.003 0.000 0.246 155 G HA3 0.375 4.336 3.960 0.003 0.000 0.246 155 G C -2.657 172.366 174.900 0.206 0.000 1.216 155 G CA -0.862 44.320 45.100 0.137 0.000 0.854 155 G HN 0.447 nan 8.290 nan 0.000 0.572 156 P HA 0.106 nan 4.420 nan 0.000 0.272 156 P C 0.374 177.766 177.300 0.154 0.000 1.240 156 P CA -0.235 63.011 63.100 0.244 0.000 0.791 156 P CB 1.458 33.349 31.700 0.318 0.000 0.978 157 S N 0.098 115.866 115.700 0.112 0.000 2.298 157 S HA 0.343 4.815 4.470 0.003 0.000 0.245 157 S C 1.874 176.506 174.600 0.052 0.000 1.230 157 S CA 0.351 58.585 58.200 0.057 0.000 1.009 157 S CB -0.594 62.632 63.200 0.043 0.000 1.019 157 S HN 0.468 nan 8.310 nan 0.000 0.459 158 A N 0.819 123.674 122.820 0.058 0.000 1.873 158 A HA -0.080 4.242 4.320 0.003 0.000 0.218 158 A C 1.027 178.567 177.584 -0.073 0.000 1.193 158 A CA 1.955 54.061 52.037 0.116 0.000 0.629 158 A CB -1.027 18.122 19.000 0.248 0.000 0.826 158 A HN 0.749 nan 8.150 nan 0.000 0.447 159 D N -0.258 120.009 120.400 -0.221 0.000 2.359 159 D HA 0.290 4.932 4.640 0.003 0.000 0.250 159 D C 0.992 177.129 176.300 -0.270 0.000 1.264 159 D CA -0.168 53.480 54.000 -0.588 0.000 0.911 159 D CB 0.012 40.575 40.800 -0.395 0.000 1.056 159 D HN 0.351 nan 8.370 nan 0.000 0.499 160 I N 3.756 124.160 120.570 -0.277 0.000 2.335 160 I HA -0.265 3.907 4.170 0.003 0.000 0.251 160 I C 2.024 178.099 176.117 -0.070 0.000 1.129 160 I CA 0.943 62.171 61.300 -0.120 0.000 1.402 160 I CB -0.177 37.661 38.000 -0.269 0.000 1.069 160 I HN 0.586 nan 8.210 nan 0.000 0.424 161 I N -2.311 118.150 120.570 -0.182 0.000 3.793 161 I HA 0.052 4.223 4.170 0.003 0.000 0.315 161 I C 0.614 176.456 176.117 -0.458 0.000 1.275 161 I CA 0.151 61.257 61.300 -0.324 0.000 1.214 161 I CB -0.117 37.849 38.000 -0.057 0.000 1.018 161 I HN 0.056 nan 8.210 nan 0.000 0.439 162 Q N 2.353 122.047 119.800 -0.176 0.000 2.844 162 Q HA 0.273 4.614 4.340 0.003 0.000 0.235 162 Q C -0.952 175.156 176.000 0.180 0.000 1.336 162 Q CA -0.198 55.562 55.803 -0.072 0.000 1.026 162 Q CB 0.129 28.846 28.738 -0.034 0.000 1.513 162 Q HN 0.250 nan 8.270 nan 0.000 0.577 163 F N 1.838 121.829 119.950 0.068 0.000 2.429 163 F HA 0.270 4.799 4.527 0.003 0.000 0.348 163 F C 1.043 176.931 175.800 0.148 0.000 1.109 163 F CA -0.858 57.238 58.000 0.161 0.000 1.232 163 F CB 0.558 39.707 39.000 0.248 0.000 1.157 163 F HN 0.331 nan 8.300 nan 0.000 0.564 164 E N 0.052 120.466 120.200 0.356 0.000 2.403 164 E HA 0.367 4.719 4.350 0.003 0.000 0.280 164 E C -2.129 174.585 176.600 0.189 0.000 1.101 164 E CA -1.056 55.482 56.400 0.231 0.000 0.856 164 E CB 1.217 31.005 29.700 0.147 0.000 1.303 164 E HN 0.474 nan 8.360 nan 0.000 0.441 165 C N 1.326 120.700 119.300 0.123 0.000 2.285 165 C HA 0.549 5.011 4.460 0.003 0.000 0.335 165 C C -0.679 174.360 174.990 0.082 0.000 1.267 165 C CA -0.078 59.008 59.018 0.114 0.000 1.762 165 C CB -0.836 26.961 27.740 0.096 0.000 2.365 165 C HN 0.498 nan 8.230 nan 0.000 0.527 166 K N 3.332 123.794 120.400 0.104 0.000 2.385 166 K HA 0.768 5.090 4.320 0.003 0.000 0.248 166 K C -0.841 175.780 176.600 0.035 0.000 0.955 166 K CA -0.333 55.975 56.287 0.036 0.000 0.816 166 K CB 2.166 34.655 32.500 -0.018 0.000 1.250 166 K HN 0.763 nan 8.250 nan 0.000 0.434 167 S N 0.355 116.009 115.700 -0.076 0.000 2.565 167 S HA 0.534 5.005 4.470 0.003 0.000 0.269 167 S C -1.166 173.320 174.600 -0.190 0.000 1.153 167 S CA -1.001 57.154 58.200 -0.075 0.000 0.835 167 S CB 0.402 63.670 63.200 0.114 0.000 1.122 167 S HN 0.318 nan 8.310 nan 0.000 0.462 168 F N 1.830 121.849 119.950 0.115 0.000 2.427 168 F HA 0.613 5.141 4.527 0.003 0.000 0.352 168 F C 1.425 177.283 175.800 0.095 0.000 1.100 168 F CA 0.460 58.500 58.000 0.067 0.000 1.191 168 F CB 0.756 39.781 39.000 0.042 0.000 1.128 168 F HN 0.971 nan 8.300 nan 0.000 0.533 169 G N 1.506 110.458 108.800 0.254 0.000 2.547 169 G HA2 0.190 4.152 3.960 0.003 0.000 0.291 169 G HA3 0.190 4.152 3.960 0.003 0.000 0.291 169 G C -1.262 173.756 174.900 0.198 0.000 1.211 169 G CA -0.276 44.944 45.100 0.200 0.000 0.950 169 G HN 0.646 nan 8.290 nan 0.000 0.504 170 H N -0.972 118.155 119.070 0.094 0.000 2.616 170 H HA 0.254 4.812 4.556 0.003 0.000 0.353 170 H C 0.929 176.286 175.328 0.048 0.000 1.170 170 H CA -0.352 55.736 56.048 0.068 0.000 1.212 170 H CB 2.302 32.099 29.762 0.059 0.000 1.653 170 H HN 0.719 nan 8.280 nan 0.000 0.537 171 E N 1.694 121.861 120.200 -0.055 0.000 2.118 171 E HA -0.145 4.207 4.350 0.003 0.000 0.195 171 E C 1.298 178.018 176.600 0.200 0.000 0.992 171 E CA 2.180 58.616 56.400 0.060 0.000 0.804 171 E CB 0.335 30.007 29.700 -0.047 0.000 0.741 171 E HN 0.461 nan 8.360 nan 0.000 0.458 172 V N -2.408 117.745 119.914 0.399 0.000 3.350 172 V HA 0.276 4.397 4.120 0.003 0.000 0.246 172 V C 0.709 176.837 176.094 0.056 0.000 1.363 172 V CA -0.391 62.009 62.300 0.166 0.000 1.162 172 V CB -0.008 31.880 31.823 0.109 0.000 0.947 172 V HN -0.049 nan 8.190 nan 0.000 0.454 173 L N 2.826 124.029 121.223 -0.034 0.000 2.326 173 L HA 0.511 4.853 4.340 0.003 0.000 0.278 173 L C -0.189 176.666 176.870 -0.025 0.000 1.092 173 L CA -0.221 54.513 54.840 -0.176 0.000 0.810 173 L CB 0.545 42.315 42.059 -0.482 0.000 1.153 173 L HN 0.198 nan 8.230 nan 0.000 0.439 174 N N 4.319 123.004 118.700 -0.026 0.000 3.083 174 N HA 0.191 4.933 4.740 0.003 0.000 0.260 174 N C 1.083 176.632 175.510 0.065 0.000 1.163 174 N CA -0.127 52.960 53.050 0.061 0.000 1.060 174 N CB 1.129 39.673 38.487 0.096 0.000 1.345 174 N HN 0.613 nan 8.380 nan 0.000 0.515 175 L N 0.147 121.419 121.223 0.083 0.000 2.129 175 L HA -0.205 4.136 4.340 0.003 0.000 0.212 175 L C 2.307 179.299 176.870 0.204 0.000 1.087 175 L CA 1.462 56.386 54.840 0.140 0.000 0.757 175 L CB -0.743 41.437 42.059 0.203 0.000 0.896 175 L HN 0.435 nan 8.230 nan 0.000 0.434 176 T N -3.603 111.067 114.554 0.193 0.000 3.129 176 T HA 0.034 4.386 4.350 0.003 0.000 0.251 176 T C 1.469 176.310 174.700 0.236 0.000 1.117 176 T CA 0.104 62.329 62.100 0.208 0.000 1.034 176 T CB 0.045 69.019 68.868 0.176 0.000 0.968 176 T HN 0.355 nan 8.240 nan 0.000 0.526 177 R N 0.920 121.583 120.500 0.272 0.000 2.566 177 R HA 0.234 4.576 4.340 0.003 0.000 0.388 177 R C 0.508 177.113 176.300 0.508 0.000 0.989 177 R CA 0.055 56.412 56.100 0.429 0.000 1.164 177 R CB 0.286 30.818 30.300 0.387 0.000 1.459 177 R HN 0.401 nan 8.270 nan 0.000 0.553 178 N N -0.409 118.484 118.700 0.322 0.000 2.238 178 N HA 0.067 4.809 4.740 0.003 0.000 0.235 178 N C 0.916 176.599 175.510 0.289 0.000 1.209 178 N CA 0.497 53.672 53.050 0.209 0.000 0.879 178 N CB 1.114 39.563 38.487 -0.063 0.000 1.136 178 N HN 0.188 nan 8.380 nan 0.000 0.517 179 G N 0.375 109.426 108.800 0.419 0.000 2.234 179 G HA2 -0.412 3.549 3.960 0.003 0.000 0.260 179 G HA3 -0.412 3.549 3.960 0.003 0.000 0.260 179 G C 0.574 175.676 174.900 0.336 0.000 0.987 179 G CA 0.637 45.994 45.100 0.428 0.000 0.625 179 G HN 0.321 nan 8.290 nan 0.000 0.532 180 Y N 0.922 121.275 120.300 0.089 0.000 2.133 180 Y HA 0.335 4.886 4.550 0.003 0.000 0.287 180 Y C 2.263 178.295 175.900 0.220 0.000 1.134 180 Y CA 1.914 60.096 58.100 0.136 0.000 1.133 180 Y CB -0.673 37.881 38.460 0.158 0.000 0.987 180 Y HN 1.465 nan 8.280 nan 0.000 0.502 181 G N -0.522 108.505 108.800 0.378 0.000 2.712 181 G HA2 0.167 4.129 3.960 0.003 0.000 0.686 181 G HA3 0.167 4.129 3.960 0.003 0.000 0.686 181 G C -0.604 174.459 174.900 0.272 0.000 1.321 181 G CA -0.394 44.869 45.100 0.272 0.000 0.813 181 G HN 0.818 nan 8.290 nan 0.000 0.599 182 S N -1.208 114.629 115.700 0.228 0.000 2.570 182 S HA 0.791 5.262 4.470 0.003 0.000 0.270 182 S C -0.255 174.469 174.600 0.207 0.000 1.149 182 S CA 0.015 58.356 58.200 0.233 0.000 0.837 182 S CB 1.703 65.050 63.200 0.245 0.000 1.124 182 S HN 1.594 nan 8.310 nan 0.000 0.465 183 T N 3.252 117.939 114.554 0.222 0.000 2.867 183 T HA 0.199 4.550 4.350 0.003 0.000 0.297 183 T C -0.360 174.448 174.700 0.180 0.000 0.989 183 T CA 0.104 62.309 62.100 0.175 0.000 1.159 183 T CB 0.004 68.987 68.868 0.191 0.000 0.928 183 T HN 0.462 nan 8.240 nan 0.000 0.538 184 Q N 2.463 122.313 119.800 0.084 0.000 2.271 184 Q HA 0.323 4.665 4.340 0.003 0.000 0.258 184 Q C -1.026 174.968 176.000 -0.011 0.000 0.936 184 Q CA -0.270 55.597 55.803 0.106 0.000 0.909 184 Q CB 1.376 30.178 28.738 0.108 0.000 1.253 184 Q HN 0.679 nan 8.270 nan 0.000 0.440 185 Y N 1.975 122.310 120.300 0.059 0.000 2.356 185 Y HA 0.425 4.976 4.550 0.003 0.000 0.334 185 Y C 0.233 176.192 175.900 0.098 0.000 0.958 185 Y CA -0.471 57.676 58.100 0.079 0.000 1.196 185 Y CB 1.147 39.617 38.460 0.018 0.000 1.137 185 Y HN 0.421 nan 8.280 nan 0.000 0.485 186 I N 4.987 125.693 120.570 0.227 0.000 2.312 186 I HA 0.350 4.521 4.170 0.003 0.000 0.290 186 I C -0.105 176.168 176.117 0.261 0.000 1.008 186 I CA -0.656 60.770 61.300 0.210 0.000 1.226 186 I CB 0.875 38.958 38.000 0.138 0.000 1.371 186 I HN 0.474 nan 8.210 nan 0.000 0.468 187 R N 6.086 126.743 120.500 0.262 0.000 2.316 187 R HA 0.496 4.838 4.340 0.003 0.000 0.314 187 R C -1.043 175.406 176.300 0.249 0.000 1.069 187 R CA -0.008 56.258 56.100 0.275 0.000 0.959 187 R CB 0.684 31.142 30.300 0.263 0.000 0.987 187 R HN 0.462 nan 8.270 nan 0.000 0.446 188 F N 0.702 120.623 119.950 -0.049 0.000 2.703 188 F HA 0.360 4.889 4.527 0.003 0.000 0.308 188 F C -1.434 174.227 175.800 -0.231 0.000 1.126 188 F CA -0.565 57.099 58.000 -0.559 0.000 0.959 188 F CB 2.098 40.875 39.000 -0.372 0.000 1.297 188 F HN 0.366 nan 8.300 nan 0.000 0.441 189 S N 4.480 119.204 115.700 -1.628 0.000 2.575 189 S HA 0.582 5.053 4.470 0.003 0.000 0.278 189 S C -2.625 171.380 174.600 -0.991 0.000 1.139 189 S CA -1.333 56.495 58.200 -0.621 0.000 0.954 189 S CB 2.224 65.557 63.200 0.222 0.000 1.054 189 S HN 0.508 nan 8.310 nan 0.000 0.483 190 P HA 0.266 nan 4.420 nan 0.000 0.261 190 P C -0.118 177.081 177.300 -0.169 0.000 1.268 190 P CA 0.135 63.071 63.100 -0.273 0.000 0.833 190 P CB 0.209 31.809 31.700 -0.166 0.000 1.231 191 D N -0.528 119.796 120.400 -0.126 0.000 2.339 191 D HA 0.156 4.798 4.640 0.003 0.000 0.217 191 D C 0.130 176.014 176.300 -0.693 0.000 1.050 191 D CA 0.570 54.370 54.000 -0.334 0.000 0.856 191 D CB 0.120 40.741 40.800 -0.298 0.000 0.922 191 D HN 0.223 nan 8.370 nan 0.000 0.518 192 F N -0.901 118.968 119.950 -0.135 0.000 2.626 192 F HA 0.414 4.943 4.527 0.003 0.000 0.311 192 F C 0.377 176.053 175.800 -0.206 0.000 1.088 192 F CA -0.829 57.051 58.000 -0.201 0.000 0.949 192 F CB 2.358 41.177 39.000 -0.302 0.000 1.322 192 F HN -0.444 nan 8.300 nan 0.000 0.461 193 T N 0.374 114.844 114.554 -0.139 0.000 2.731 193 T HA 0.735 5.086 4.350 0.003 0.000 0.300 193 T C -1.971 172.393 174.700 -0.561 0.000 1.283 193 T CA -0.607 61.367 62.100 -0.210 0.000 1.005 193 T CB 0.912 69.939 68.868 0.264 0.000 1.420 193 T HN 0.302 nan 8.240 nan 0.000 0.503 194 F N 0.122 120.294 119.950 0.370 0.000 2.561 194 F HA 0.703 5.232 4.527 0.003 0.000 0.321 194 F C 0.973 177.038 175.800 0.440 0.000 1.065 194 F CA -0.860 57.349 58.000 0.348 0.000 0.934 194 F CB 1.800 40.943 39.000 0.238 0.000 1.215 194 F HN 0.693 nan 8.300 nan 0.000 0.471 195 G N 0.776 109.918 108.800 0.571 0.000 2.451 195 G HA2 0.615 4.576 3.960 0.003 0.000 0.303 195 G HA3 0.615 4.576 3.960 0.003 0.000 0.303 195 G C -1.538 173.641 174.900 0.465 0.000 1.166 195 G CA -0.451 44.941 45.100 0.487 0.000 0.884 195 G HN 0.636 nan 8.290 nan 0.000 0.514 196 F N -1.464 118.633 119.950 0.244 0.000 2.685 196 F HA 0.727 5.255 4.527 0.003 0.000 0.315 196 F C -0.699 175.218 175.800 0.196 0.000 1.126 196 F CA -1.467 56.651 58.000 0.197 0.000 0.950 196 F CB 1.521 40.621 39.000 0.166 0.000 1.360 196 F HN 0.271 nan 8.300 nan 0.000 0.469 197 E N 1.591 121.964 120.200 0.289 0.000 2.179 197 E HA 0.128 4.480 4.350 0.003 0.000 0.275 197 E C 0.578 177.314 176.600 0.226 0.000 0.945 197 E CA -0.299 56.201 56.400 0.167 0.000 0.792 197 E CB 1.779 31.567 29.700 0.148 0.000 1.125 197 E HN 0.840 nan 8.360 nan 0.000 0.397 198 E N 1.096 121.379 120.200 0.138 0.000 2.204 198 E HA -0.066 4.285 4.350 0.003 0.000 0.194 198 E C -0.068 176.586 176.600 0.091 0.000 0.989 198 E CA 0.562 57.004 56.400 0.071 0.000 0.824 198 E CB 0.128 29.829 29.700 0.002 0.000 0.756 198 E HN 0.017 nan 8.360 nan 0.000 0.477 199 S N 1.196 116.958 115.700 0.103 0.000 2.457 199 S HA 0.210 4.682 4.470 0.003 0.000 0.289 199 S C 0.762 175.417 174.600 0.090 0.000 1.163 199 S CA -0.634 57.616 58.200 0.083 0.000 1.078 199 S CB 1.518 64.762 63.200 0.072 0.000 0.987 199 S HN 0.173 nan 8.310 nan 0.000 0.482 200 L N 4.282 125.550 121.223 0.075 0.000 2.042 200 L HA -0.090 4.251 4.340 0.003 0.000 0.210 200 L C 2.034 178.949 176.870 0.074 0.000 1.076 200 L CA 1.961 56.843 54.840 0.071 0.000 0.749 200 L CB -0.477 41.612 42.059 0.049 0.000 0.893 200 L HN 0.755 nan 8.230 nan 0.000 0.432 201 E N -1.296 118.944 120.200 0.067 0.000 2.265 201 E HA -0.168 4.183 4.350 0.003 0.000 0.196 201 E C 2.072 178.714 176.600 0.069 0.000 0.996 201 E CA 1.224 57.666 56.400 0.071 0.000 0.832 201 E CB 0.016 29.753 29.700 0.062 0.000 0.756 201 E HN 0.445 nan 8.360 nan 0.000 0.491 202 V N 0.678 120.633 119.914 0.067 0.000 2.500 202 V HA -0.152 3.970 4.120 0.003 0.000 0.243 202 V C 1.855 177.995 176.094 0.077 0.000 1.039 202 V CA 1.588 63.922 62.300 0.057 0.000 1.053 202 V CB -0.243 31.617 31.823 0.062 0.000 0.695 202 V HN 0.143 nan 8.190 nan 0.000 0.463 203 D N 0.843 121.311 120.400 0.113 0.000 2.178 203 D HA -0.155 4.486 4.640 0.003 0.000 0.201 203 D C 1.953 178.347 176.300 0.157 0.000 0.980 203 D CA 1.753 55.843 54.000 0.149 0.000 0.842 203 D CB 0.018 40.922 40.800 0.173 0.000 0.948 203 D HN 0.567 nan 8.370 nan 0.000 0.472 204 T N -2.722 111.919 114.554 0.145 0.000 3.163 204 T HA 0.082 4.434 4.350 0.003 0.000 0.252 204 T C 0.455 175.336 174.700 0.302 0.000 1.056 204 T CA -0.641 61.588 62.100 0.214 0.000 0.947 204 T CB -0.157 68.789 68.868 0.131 0.000 1.016 204 T HN -0.064 nan 8.240 nan 0.000 0.554 205 N N 1.989 120.736 118.700 0.078 0.000 2.392 205 N HA 0.279 5.021 4.740 0.003 0.000 0.283 205 N C -2.216 172.934 175.510 -0.601 0.000 1.003 205 N CA -2.141 50.714 53.050 -0.325 0.000 0.892 205 N CB 2.827 41.182 38.487 -0.219 0.000 1.193 205 N HN -0.049 nan 8.380 nan 0.000 0.487 206 P HA 0.023 nan 4.420 nan 0.000 0.237 206 P C 0.834 177.818 177.300 -0.528 0.000 1.178 206 P CA 0.659 62.942 63.100 -1.362 0.000 0.766 206 P CB 0.568 31.077 31.700 -1.986 0.000 0.876 207 L N -1.690 119.275 121.223 -0.429 0.000 2.693 207 L HA 0.282 4.624 4.340 0.003 0.000 0.235 207 L C 0.955 177.763 176.870 -0.103 0.000 1.127 207 L CA 0.029 54.754 54.840 -0.192 0.000 0.914 207 L CB 0.066 42.021 42.059 -0.174 0.000 1.193 207 L HN -0.126 nan 8.230 nan 0.000 0.502 208 L N -0.168 120.992 121.223 -0.106 0.000 2.354 208 L HA 0.810 5.152 4.340 0.003 0.000 0.269 208 L C 0.142 177.014 176.870 0.003 0.000 1.005 208 L CA -0.731 54.085 54.840 -0.039 0.000 0.819 208 L CB 1.852 43.890 42.059 -0.035 0.000 1.311 208 L HN 0.080 nan 8.230 nan 0.000 0.423 209 G N 1.200 110.010 108.800 0.016 0.000 2.719 209 G HA2 0.091 4.052 3.960 0.003 0.000 0.686 209 G HA3 0.091 4.052 3.960 0.003 0.000 0.686 209 G C -0.049 174.873 174.900 0.036 0.000 1.201 209 G CA -0.153 44.967 45.100 0.034 0.000 0.768 209 G HN 0.993 nan 8.290 nan 0.000 0.629 210 A N 0.539 123.372 122.820 0.021 0.000 2.382 210 A HA 0.742 5.064 4.320 0.003 0.000 0.228 210 A C 1.934 179.527 177.584 0.016 0.000 1.217 210 A CA 1.458 53.496 52.037 0.002 0.000 0.923 210 A CB -0.067 18.921 19.000 -0.020 0.000 0.979 210 A HN 2.996 nan 8.150 nan 0.000 0.515 211 G N 0.595 109.424 108.800 0.049 0.000 2.742 211 G HA2 -0.196 3.766 3.960 0.003 0.000 0.257 211 G HA3 -0.196 3.766 3.960 0.003 0.000 0.257 211 G C 0.464 175.378 174.900 0.023 0.000 1.143 211 G CA 0.468 45.620 45.100 0.086 0.000 1.064 211 G HN 0.502 nan 8.290 nan 0.000 0.529 212 K N -0.786 119.555 120.400 -0.098 0.000 2.057 212 K HA 0.128 4.450 4.320 0.003 0.000 0.207 212 K C 0.569 176.801 176.600 -0.615 0.000 1.049 212 K CA 0.778 56.886 56.287 -0.299 0.000 0.931 212 K CB -0.001 32.340 32.500 -0.265 0.000 0.714 212 K HN 0.350 nan 8.250 nan 0.000 0.440 213 F N 0.226 119.840 119.950 -0.559 0.000 2.425 213 F HA 0.436 4.965 4.527 0.003 0.000 0.331 213 F C 0.081 175.462 175.800 -0.698 0.000 1.085 213 F CA -1.078 56.474 58.000 -0.747 0.000 1.028 213 F CB 1.638 40.021 39.000 -1.029 0.000 1.177 213 F HN -0.059 nan 8.300 nan 0.000 0.487 214 A N 1.670 124.271 122.820 -0.364 0.000 2.305 214 A HA 0.588 4.910 4.320 0.003 0.000 0.322 214 A C -0.259 177.548 177.584 0.372 0.000 1.187 214 A CA -0.564 51.372 52.037 -0.168 0.000 0.825 214 A CB 0.306 18.832 19.000 -0.789 0.000 1.164 214 A HN 0.697 nan 8.150 nan 0.000 0.498 215 T N 1.974 116.868 114.554 0.567 0.000 2.916 215 T HA 0.096 4.448 4.350 0.003 0.000 0.303 215 T C 0.090 175.100 174.700 0.517 0.000 1.025 215 T CA 0.303 62.740 62.100 0.562 0.000 1.142 215 T CB 0.287 69.457 68.868 0.502 0.000 0.947 215 T HN 0.659 nan 8.240 nan 0.000 0.544 216 D N 4.226 124.897 120.400 0.453 0.000 2.343 216 D HA 0.072 4.714 4.640 0.003 0.000 0.255 216 D C -1.080 175.405 176.300 0.308 0.000 1.187 216 D CA -2.159 52.103 54.000 0.436 0.000 0.875 216 D CB 1.404 42.368 40.800 0.273 0.000 1.136 216 D HN 0.190 nan 8.370 nan 0.000 0.469 217 P HA -0.153 nan 4.420 nan 0.000 0.223 217 P C 0.929 178.313 177.300 0.140 0.000 1.144 217 P CA 0.710 63.973 63.100 0.271 0.000 0.783 217 P CB 0.218 32.031 31.700 0.189 0.000 0.771 218 A N -0.115 122.684 122.820 -0.035 0.000 1.969 218 A HA -0.063 4.259 4.320 0.003 0.000 0.218 218 A C 2.398 179.885 177.584 -0.163 0.000 1.169 218 A CA 1.311 53.199 52.037 -0.248 0.000 0.635 218 A CB -1.400 17.227 19.000 -0.622 0.000 0.810 218 A HN 0.089 nan 8.150 nan 0.000 0.445 219 V N -0.395 119.518 119.914 -0.002 0.000 2.379 219 V HA -0.188 3.934 4.120 0.003 0.000 0.245 219 V C 2.717 178.874 176.094 0.106 0.000 1.044 219 V CA 2.372 64.758 62.300 0.144 0.000 1.036 219 V CB -1.190 30.770 31.823 0.228 0.000 0.664 219 V HN 0.582 nan 8.190 nan 0.000 0.453 220 T N 0.744 115.410 114.554 0.188 0.000 2.720 220 T HA -0.203 4.148 4.350 0.003 0.000 0.268 220 T C 1.891 176.676 174.700 0.140 0.000 1.037 220 T CA 1.895 64.166 62.100 0.284 0.000 1.144 220 T CB -0.345 68.855 68.868 0.553 0.000 0.864 220 T HN 0.290 nan 8.240 nan 0.000 0.444 221 L N 1.464 122.602 121.223 -0.143 0.000 2.056 221 L HA 0.179 4.521 4.340 0.003 0.000 0.207 221 L C 2.613 179.218 176.870 -0.442 0.000 1.078 221 L CA 1.764 56.235 54.840 -0.616 0.000 0.749 221 L CB -1.152 40.297 42.059 -1.016 0.000 0.901 221 L HN 0.215 nan 8.230 nan 0.000 0.433 222 A N -1.231 121.335 122.820 -0.424 0.000 1.940 222 A HA -0.333 3.988 4.320 0.003 0.000 0.219 222 A C 2.276 179.635 177.584 -0.375 0.000 1.176 222 A CA 1.920 53.585 52.037 -0.619 0.000 0.631 222 A CB -1.139 17.221 19.000 -1.066 0.000 0.814 222 A HN 0.764 nan 8.150 nan 0.000 0.446 223 H N -0.386 118.541 119.070 -0.237 0.000 2.319 223 H HA -0.124 4.433 4.556 0.003 0.000 0.299 223 H C 1.927 177.182 175.328 -0.121 0.000 1.092 223 H CA 1.946 57.919 56.048 -0.126 0.000 1.302 223 H CB 0.104 29.893 29.762 0.045 0.000 1.373 223 H HN 0.388 nan 8.280 nan 0.000 0.497 224 E N 0.493 120.776 120.200 0.138 0.000 2.150 224 E HA -0.106 4.245 4.350 0.003 0.000 0.193 224 E C 2.534 179.120 176.600 -0.024 0.000 0.985 224 E CA 0.657 57.153 56.400 0.159 0.000 0.814 224 E CB -0.169 29.616 29.700 0.143 0.000 0.752 224 E HN 0.568 nan 8.360 nan 0.000 0.466 225 L N 0.356 121.474 121.223 -0.175 0.000 2.141 225 L HA -0.117 4.225 4.340 0.003 0.000 0.209 225 L C 2.423 179.168 176.870 -0.207 0.000 1.094 225 L CA 0.677 55.399 54.840 -0.196 0.000 0.763 225 L CB -0.326 41.546 42.059 -0.312 0.000 0.908 225 L HN 0.085 nan 8.230 nan 0.000 0.437 226 I N -1.203 119.188 120.570 -0.297 0.000 2.252 226 I HA -0.290 3.881 4.170 0.003 0.000 0.245 226 I C 2.629 178.373 176.117 -0.621 0.000 1.102 226 I CA 0.964 62.021 61.300 -0.405 0.000 1.385 226 I CB -0.448 37.302 38.000 -0.417 0.000 1.064 226 I HN 0.293 nan 8.210 nan 0.000 0.414 227 H N 0.659 119.485 119.070 -0.406 0.000 2.353 227 H HA -0.093 4.465 4.556 0.003 0.000 0.300 227 H C 2.353 177.594 175.328 -0.145 0.000 1.090 227 H CA 1.612 57.491 56.048 -0.281 0.000 1.327 227 H CB -0.320 29.398 29.762 -0.074 0.000 1.383 227 H HN 0.359 nan 8.280 nan 0.000 0.508 228 A N 0.720 123.565 122.820 0.041 0.000 1.933 228 A HA -0.118 4.204 4.320 0.003 0.000 0.218 228 A C 2.850 180.494 177.584 0.099 0.000 1.175 228 A CA 1.645 53.728 52.037 0.077 0.000 0.628 228 A CB -1.127 17.908 19.000 0.059 0.000 0.814 228 A HN 0.477 nan 8.150 nan 0.000 0.444 229 G N -0.903 107.914 108.800 0.028 0.000 2.421 229 G HA2 -0.251 3.711 3.960 0.003 0.000 0.216 229 G HA3 -0.251 3.711 3.960 0.003 0.000 0.216 229 G C 1.361 176.438 174.900 0.294 0.000 1.171 229 G CA 1.205 46.399 45.100 0.158 0.000 0.775 229 G HN 0.801 nan 8.290 nan 0.000 0.543 230 H N 0.091 119.256 119.070 0.159 0.000 2.321 230 H HA 0.017 4.575 4.556 0.003 0.000 0.300 230 H C 2.986 178.423 175.328 0.181 0.000 1.087 230 H CA 1.001 57.123 56.048 0.124 0.000 1.319 230 H CB 0.080 29.878 29.762 0.061 0.000 1.379 230 H HN 0.239 nan 8.280 nan 0.000 0.501 231 R N 0.477 121.155 120.500 0.296 0.000 2.115 231 R HA -0.049 4.292 4.340 0.003 0.000 0.230 231 R C 2.241 178.683 176.300 0.236 0.000 1.111 231 R CA 0.743 56.987 56.100 0.239 0.000 0.976 231 R CB -0.084 30.330 30.300 0.191 0.000 0.870 231 R HN 0.276 nan 8.270 nan 0.000 0.445 232 L N -0.819 120.544 121.223 0.232 0.000 2.201 232 L HA -0.133 4.209 4.340 0.003 0.000 0.212 232 L C 1.186 178.082 176.870 0.043 0.000 1.105 232 L CA 1.098 56.020 54.840 0.137 0.000 0.775 232 L CB -0.035 42.080 42.059 0.093 0.000 0.913 232 L HN 0.209 nan 8.230 nan 0.000 0.440 233 Y N -0.466 119.967 120.300 0.222 0.000 2.468 233 Y HA 0.231 4.782 4.550 0.003 0.000 0.268 233 Y C 1.655 177.779 175.900 0.373 0.000 1.177 233 Y CA 0.225 58.500 58.100 0.291 0.000 1.265 233 Y CB 0.227 38.874 38.460 0.312 0.000 1.103 233 Y HN 0.194 nan 8.280 nan 0.000 0.522 234 G N 2.035 111.060 108.800 0.375 0.000 2.283 234 G HA2 -0.315 3.647 3.960 0.003 0.000 0.280 234 G HA3 -0.315 3.647 3.960 0.003 0.000 0.280 234 G C 0.553 175.578 174.900 0.208 0.000 1.029 234 G CA 0.867 46.164 45.100 0.330 0.000 0.840 234 G HN 0.689 nan 8.290 nan 0.000 0.505 235 I N -3.134 117.451 120.570 0.025 0.000 3.856 235 I HA 0.756 4.927 4.170 0.003 0.000 0.330 235 I C 0.963 176.814 176.117 -0.444 0.000 1.546 235 I CA -0.265 60.654 61.300 -0.635 0.000 1.132 235 I CB 0.416 38.181 38.000 -0.392 0.000 1.157 235 I HN 0.306 nan 8.210 nan 0.000 0.440 236 A N 1.860 124.648 122.820 -0.055 0.000 2.445 236 A HA 0.559 4.881 4.320 0.003 0.000 0.242 236 A C 0.094 177.725 177.584 0.079 0.000 1.075 236 A CA -0.181 51.887 52.037 0.052 0.000 0.777 236 A CB 0.204 19.295 19.000 0.150 0.000 1.013 236 A HN 0.483 nan 8.150 nan 0.000 0.493 237 I N 2.443 123.019 120.570 0.009 0.000 2.441 237 I HA 0.032 4.203 4.170 0.003 0.000 0.287 237 I C 0.847 176.960 176.117 -0.006 0.000 1.049 237 I CA -0.497 60.761 61.300 -0.071 0.000 1.381 237 I CB 0.527 38.386 38.000 -0.235 0.000 1.409 237 I HN 0.693 nan 8.210 nan 0.000 0.523 238 N N 8.971 127.668 118.700 -0.005 0.000 2.294 238 N HA -0.032 4.709 4.740 0.003 0.000 0.263 238 N C -1.576 173.930 175.510 -0.007 0.000 1.281 238 N CA -0.887 52.173 53.050 0.017 0.000 0.846 238 N CB 1.099 39.591 38.487 0.008 0.000 1.061 238 N HN 0.330 nan 8.380 nan 0.000 0.478 239 P HA -0.126 nan 4.420 nan 0.000 0.225 239 P C 0.598 177.881 177.300 -0.029 0.000 1.148 239 P CA 1.188 64.287 63.100 -0.001 0.000 0.779 239 P CB -0.192 31.516 31.700 0.014 0.000 0.780 240 N N -0.986 117.696 118.700 -0.031 0.000 2.494 240 N HA -0.055 4.686 4.740 0.003 0.000 0.182 240 N C 0.484 175.934 175.510 -0.099 0.000 1.076 240 N CA -0.124 52.899 53.050 -0.045 0.000 0.908 240 N CB -0.157 38.317 38.487 -0.022 0.000 0.967 240 N HN -0.142 nan 8.380 nan 0.000 0.449 241 R N 2.125 122.540 120.500 -0.142 0.000 2.205 241 R HA 0.226 4.567 4.340 0.003 0.000 0.342 241 R C -0.214 175.703 176.300 -0.637 0.000 1.058 241 R CA -0.363 55.548 56.100 -0.315 0.000 0.904 241 R CB 0.791 31.010 30.300 -0.135 0.000 1.089 241 R HN 0.174 nan 8.270 nan 0.000 0.471 242 V N -0.070 119.465 119.914 -0.632 0.000 3.141 242 V HA 0.631 4.753 4.120 0.003 0.000 0.312 242 V C -0.749 175.182 176.094 -0.271 0.000 1.157 242 V CA -1.310 60.718 62.300 -0.454 0.000 1.041 242 V CB 2.369 34.109 31.823 -0.140 0.000 1.071 242 V HN 0.419 nan 8.190 nan 0.000 0.441 243 F N 3.956 123.890 119.950 -0.027 0.000 2.385 243 F HA 0.611 5.139 4.527 0.003 0.000 0.360 243 F C 0.496 176.323 175.800 0.046 0.000 1.122 243 F CA -1.712 56.396 58.000 0.180 0.000 1.090 243 F CB 1.438 40.618 39.000 0.300 0.000 1.150 243 F HN 0.700 nan 8.300 nan 0.000 0.472 244 K N 6.894 127.128 120.400 -0.276 0.000 2.127 244 K HA 0.191 4.513 4.320 0.003 0.000 0.261 244 K C -0.511 175.542 176.600 -0.912 0.000 1.129 244 K CA -0.252 55.792 56.287 -0.405 0.000 0.993 244 K CB -0.237 32.164 32.500 -0.166 0.000 1.410 244 K HN 0.456 nan 8.250 nan 0.000 0.380 245 V N 4.458 123.713 119.914 -1.099 0.000 2.621 245 V HA -0.178 3.944 4.120 0.003 0.000 0.300 245 V C 1.122 176.890 176.094 -0.544 0.000 1.031 245 V CA 0.611 62.234 62.300 -1.129 0.000 1.210 245 V CB -0.853 30.663 31.823 -0.511 0.000 0.864 245 V HN 0.909 nan 8.190 nan 0.000 0.477 246 N N 2.763 121.213 118.700 -0.415 0.000 2.377 246 N HA 0.015 4.757 4.740 0.003 0.000 0.259 246 N C 0.561 176.052 175.510 -0.031 0.000 1.332 246 N CA 0.279 53.249 53.050 -0.134 0.000 0.877 246 N CB 0.875 39.330 38.487 -0.052 0.000 1.299 246 N HN 0.687 nan 8.380 nan 0.000 0.501 247 T N -3.415 111.106 114.554 -0.056 0.000 3.132 247 T HA 0.251 4.602 4.350 0.003 0.000 0.274 247 T C -0.006 174.687 174.700 -0.012 0.000 1.011 247 T CA -0.520 61.593 62.100 0.021 0.000 0.899 247 T CB -0.081 68.847 68.868 0.100 0.000 1.089 247 T HN 0.122 nan 8.240 nan 0.000 0.543 248 N N 0.500 119.177 118.700 -0.039 0.000 2.571 248 N HA 0.454 5.195 4.740 0.003 0.000 0.286 248 N C 0.920 176.471 175.510 0.068 0.000 1.138 248 N CA 0.134 53.204 53.050 0.033 0.000 0.859 248 N CB 1.907 40.372 38.487 -0.037 0.000 1.414 248 N HN 0.099 nan 8.380 nan 0.000 0.529 249 A N 3.260 126.060 122.820 -0.034 0.000 1.948 249 A HA -0.188 4.133 4.320 0.003 0.000 0.220 249 A C 1.044 178.518 177.584 -0.183 0.000 1.177 249 A CA 1.489 53.416 52.037 -0.183 0.000 0.636 249 A CB -0.623 18.152 19.000 -0.375 0.000 0.815 249 A HN 0.740 nan 8.150 nan 0.000 0.449 250 Y N -2.591 117.807 120.300 0.163 0.000 2.263 250 Y HA -0.117 4.435 4.550 0.003 0.000 0.292 250 Y C 2.257 178.305 175.900 0.246 0.000 1.130 250 Y CA 1.263 59.470 58.100 0.179 0.000 1.179 250 Y CB -0.672 37.891 38.460 0.171 0.000 0.998 250 Y HN 0.364 nan 8.280 nan 0.000 0.532 251 Y N 0.539 120.976 120.300 0.229 0.000 2.200 251 Y HA -0.189 4.363 4.550 0.003 0.000 0.290 251 Y C 2.279 178.181 175.900 0.003 0.000 1.137 251 Y CA 1.359 59.505 58.100 0.077 0.000 1.163 251 Y CB -0.552 37.880 38.460 -0.047 0.000 0.988 251 Y HN 0.174 nan 8.280 nan 0.000 0.518 252 E N -0.111 120.170 120.200 0.135 0.000 2.085 252 E HA -0.257 4.094 4.350 0.003 0.000 0.194 252 E C 2.093 178.700 176.600 0.011 0.000 0.994 252 E CA 1.843 58.259 56.400 0.026 0.000 0.801 252 E CB -0.339 29.353 29.700 -0.013 0.000 0.743 252 E HN 0.602 nan 8.360 nan 0.000 0.453 253 M N -0.798 118.812 119.600 0.017 0.000 2.549 253 M HA 0.057 4.538 4.480 0.003 0.000 0.260 253 M C 1.478 177.789 176.300 0.018 0.000 1.076 253 M CA 1.218 56.523 55.300 0.008 0.000 1.090 253 M CB 0.285 32.887 32.600 0.004 0.000 1.418 253 M HN -0.179 nan 8.290 nan 0.000 0.486 254 S N 0.360 116.075 115.700 0.024 0.000 2.524 254 S HA 0.345 4.816 4.470 0.003 0.000 0.215 254 S C 1.340 175.932 174.600 -0.014 0.000 0.986 254 S CA 0.350 58.553 58.200 0.006 0.000 0.911 254 S CB 0.432 63.627 63.200 -0.007 0.000 0.805 254 S HN 0.828 nan 8.310 nan 0.000 0.501 255 G N 2.011 110.804 108.800 -0.013 0.000 2.225 255 G HA2 -0.261 3.700 3.960 0.003 0.000 0.267 255 G HA3 -0.261 3.700 3.960 0.003 0.000 0.267 255 G C -0.008 174.871 174.900 -0.035 0.000 1.024 255 G CA 0.000 45.085 45.100 -0.025 0.000 0.784 255 G HN 0.483 nan 8.290 nan 0.000 0.507 256 L N 0.245 121.445 121.223 -0.038 0.000 2.410 256 L HA 0.327 4.668 4.340 0.003 0.000 0.273 256 L C 0.674 177.535 176.870 -0.015 0.000 1.152 256 L CA 0.218 55.031 54.840 -0.045 0.000 0.855 256 L CB 0.549 42.518 42.059 -0.150 0.000 1.129 256 L HN 0.314 nan 8.230 nan 0.000 0.463 257 E N 3.043 123.233 120.200 -0.017 0.000 2.199 257 E HA 0.470 4.822 4.350 0.003 0.000 0.269 257 E C -1.237 175.393 176.600 0.049 0.000 0.899 257 E CA -0.761 55.623 56.400 -0.027 0.000 0.772 257 E CB 2.799 32.474 29.700 -0.041 0.000 1.155 257 E HN 0.215 nan 8.360 nan 0.000 0.408 258 V N 2.305 122.281 119.914 0.103 0.000 2.459 258 V HA 0.180 4.302 4.120 0.003 0.000 0.295 258 V C 0.277 176.496 176.094 0.208 0.000 1.029 258 V CA -0.781 61.645 62.300 0.209 0.000 0.874 258 V CB 1.646 33.661 31.823 0.320 0.000 0.985 258 V HN 0.832 nan 8.190 nan 0.000 0.438 259 S N 4.174 119.971 115.700 0.162 0.000 2.568 259 S HA 0.214 4.686 4.470 0.003 0.000 0.282 259 S C 0.865 175.628 174.600 0.271 0.000 1.338 259 S CA -0.140 58.131 58.200 0.118 0.000 1.045 259 S CB 0.268 63.519 63.200 0.085 0.000 0.873 259 S HN 0.418 nan 8.310 nan 0.000 0.516 260 F N 1.261 121.279 119.950 0.113 0.000 2.216 260 F HA 0.030 4.559 4.527 0.003 0.000 0.300 260 F C 2.464 178.289 175.800 0.042 0.000 1.085 260 F CA 1.281 59.340 58.000 0.097 0.000 1.326 260 F CB -1.438 37.620 39.000 0.097 0.000 1.027 260 F HN 0.762 nan 8.300 nan 0.000 0.497 261 E N 0.625 120.958 120.200 0.222 0.000 2.118 261 E HA -0.197 4.155 4.350 0.003 0.000 0.195 261 E C 1.955 178.675 176.600 0.200 0.000 0.992 261 E CA 1.554 58.054 56.400 0.167 0.000 0.804 261 E CB -0.156 29.637 29.700 0.156 0.000 0.741 261 E HN 0.203 nan 8.360 nan 0.000 0.458 262 E N 0.050 120.338 120.200 0.147 0.000 2.072 262 E HA -0.077 4.275 4.350 0.003 0.000 0.190 262 E C 2.312 178.846 176.600 -0.111 0.000 0.982 262 E CA 0.757 57.135 56.400 -0.037 0.000 0.803 262 E CB -0.271 29.259 29.700 -0.284 0.000 0.755 262 E HN 0.378 nan 8.360 nan 0.000 0.453 263 L N 0.634 121.884 121.223 0.046 0.000 2.083 263 L HA -0.135 4.206 4.340 0.003 0.000 0.209 263 L C 2.817 179.746 176.870 0.099 0.000 1.083 263 L CA 1.267 56.181 54.840 0.123 0.000 0.752 263 L CB -0.459 41.729 42.059 0.216 0.000 0.899 263 L HN 0.072 nan 8.230 nan 0.000 0.433 264 R N -0.016 120.516 120.500 0.053 0.000 2.081 264 R HA -0.153 4.189 4.340 0.003 0.000 0.235 264 R C 2.144 178.444 176.300 -0.000 0.000 1.131 264 R CA 2.026 58.123 56.100 -0.005 0.000 0.960 264 R CB -0.396 29.869 30.300 -0.059 0.000 0.856 264 R HN 0.188 nan 8.270 nan 0.000 0.436 265 T N 0.598 115.145 114.554 -0.011 0.000 2.788 265 T HA -0.138 4.214 4.350 0.003 0.000 0.268 265 T C 1.268 175.899 174.700 -0.116 0.000 1.044 265 T CA 1.452 63.456 62.100 -0.160 0.000 1.139 265 T CB -0.322 68.200 68.868 -0.577 0.000 0.867 265 T HN 0.289 nan 8.240 nan 0.000 0.454 266 F N 1.519 121.415 119.950 -0.090 0.000 2.146 266 F HA 0.239 4.768 4.527 0.003 0.000 0.298 266 F C 1.613 177.432 175.800 0.032 0.000 1.096 266 F CA 1.193 59.218 58.000 0.041 0.000 1.275 266 F CB -0.589 38.479 39.000 0.113 0.000 1.008 266 F HN 0.381 nan 8.300 nan 0.000 0.480 267 G N -0.259 108.601 108.800 0.099 0.000 2.512 267 G HA2 0.163 4.125 3.960 0.003 0.000 0.240 267 G HA3 0.163 4.125 3.960 0.003 0.000 0.240 267 G C 0.777 175.741 174.900 0.106 0.000 1.246 267 G CA 0.040 45.139 45.100 -0.000 0.000 0.919 267 G HN 1.515 nan 8.290 nan 0.000 0.577 268 G N -1.274 107.529 108.800 0.005 0.000 2.594 268 G HA2 -0.283 3.679 3.960 0.003 0.000 0.297 268 G HA3 -0.283 3.679 3.960 0.003 0.000 0.297 268 G C 1.026 175.964 174.900 0.063 0.000 1.273 268 G CA 1.665 46.809 45.100 0.073 0.000 0.974 268 G HN 2.174 nan 8.290 nan 0.000 0.552 269 H N 1.367 120.447 119.070 0.017 0.000 2.462 269 H HA -0.043 4.515 4.556 0.003 0.000 0.292 269 H C 2.377 177.539 175.328 -0.277 0.000 1.049 269 H CA 2.052 58.017 56.048 -0.138 0.000 1.334 269 H CB -0.132 29.556 29.762 -0.125 0.000 1.404 269 H HN 0.497 nan 8.280 nan 0.000 0.544 270 D N 0.634 121.059 120.400 0.042 0.000 2.123 270 D HA -0.115 4.527 4.640 0.003 0.000 0.196 270 D C 2.215 178.468 176.300 -0.078 0.000 0.992 270 D CA 1.382 55.429 54.000 0.079 0.000 0.833 270 D CB -0.387 40.591 40.800 0.296 0.000 0.954 270 D HN 0.459 nan 8.370 nan 0.000 0.455 271 A N 0.486 123.254 122.820 -0.086 0.000 2.070 271 A HA -0.186 4.136 4.320 0.003 0.000 0.220 271 A C 1.856 179.271 177.584 -0.281 0.000 1.159 271 A CA 1.167 53.123 52.037 -0.135 0.000 0.656 271 A CB -0.346 18.592 19.000 -0.103 0.000 0.800 271 A HN 0.172 nan 8.150 nan 0.000 0.453 272 K N -1.202 118.908 120.400 -0.483 0.000 2.439 272 K HA -0.001 4.321 4.320 0.003 0.000 0.197 272 K C 0.788 177.047 176.600 -0.568 0.000 1.041 272 K CA 0.651 56.601 56.287 -0.562 0.000 0.970 272 K CB -0.208 31.836 32.500 -0.760 0.000 0.773 272 K HN 0.488 nan 8.250 nan 0.000 0.479 273 F N 1.145 120.835 119.950 -0.433 0.000 2.604 273 F HA 0.028 4.557 4.527 0.003 0.000 0.298 273 F C 0.964 176.436 175.800 -0.547 0.000 1.131 273 F CA 0.281 57.925 58.000 -0.594 0.000 1.457 273 F CB -0.202 38.229 39.000 -0.949 0.000 1.095 273 F HN -0.118 nan 8.300 nan 0.000 0.574 274 I N 1.760 122.107 120.570 -0.371 0.000 2.291 274 I HA 0.078 4.250 4.170 0.003 0.000 0.292 274 I C -0.018 175.920 176.117 -0.299 0.000 1.064 274 I CA -0.903 60.078 61.300 -0.531 0.000 1.269 274 I CB -0.021 37.661 38.000 -0.529 0.000 1.418 274 I HN 0.038 nan 8.210 nan 0.000 0.485 275 D N 3.883 124.151 120.400 -0.220 0.000 2.362 275 D HA 0.023 4.665 4.640 0.003 0.000 0.238 275 D C 1.007 177.232 176.300 -0.125 0.000 1.212 275 D CA -0.362 53.556 54.000 -0.137 0.000 0.902 275 D CB 0.787 41.542 40.800 -0.075 0.000 1.180 275 D HN 0.360 nan 8.370 nan 0.000 0.445 276 S N -0.089 115.552 115.700 -0.098 0.000 2.370 276 S HA -0.156 4.315 4.470 0.003 0.000 0.226 276 S C 1.880 176.427 174.600 -0.088 0.000 1.033 276 S CA 0.915 59.066 58.200 -0.083 0.000 1.011 276 S CB -0.494 62.665 63.200 -0.068 0.000 0.852 276 S HN 0.477 nan 8.310 nan 0.000 0.457 277 L N 1.247 122.417 121.223 -0.089 0.000 2.046 277 L HA -0.186 4.156 4.340 0.003 0.000 0.208 277 L C 2.762 179.532 176.870 -0.166 0.000 1.077 277 L CA 1.342 56.122 54.840 -0.101 0.000 0.747 277 L CB -0.643 41.370 42.059 -0.077 0.000 0.896 277 L HN 0.383 nan 8.230 nan 0.000 0.432 278 Q N -0.455 119.224 119.800 -0.201 0.000 2.172 278 Q HA -0.232 4.110 4.340 0.003 0.000 0.200 278 Q C 2.057 177.750 176.000 -0.512 0.000 0.964 278 Q CA 1.226 56.787 55.803 -0.403 0.000 0.855 278 Q CB -0.041 28.544 28.738 -0.255 0.000 0.918 278 Q HN 0.365 nan 8.270 nan 0.000 0.444 279 E N 1.389 121.474 120.200 -0.191 0.000 2.077 279 E HA -0.173 4.179 4.350 0.003 0.000 0.193 279 E C 1.570 178.175 176.600 0.008 0.000 0.989 279 E CA 1.299 57.702 56.400 0.004 0.000 0.800 279 E CB 0.005 29.706 29.700 0.002 0.000 0.746 279 E HN 0.266 nan 8.360 nan 0.000 0.452 280 N N 0.561 119.219 118.700 -0.070 0.000 2.188 280 N HA -0.164 4.578 4.740 0.003 0.000 0.184 280 N C 1.673 177.137 175.510 -0.077 0.000 1.018 280 N CA 1.131 54.147 53.050 -0.056 0.000 0.858 280 N CB -0.319 38.127 38.487 -0.068 0.000 0.989 280 N HN 0.397 nan 8.380 nan 0.000 0.426 281 E N 0.239 120.327 120.200 -0.186 0.000 2.038 281 E HA -0.172 4.179 4.350 0.003 0.000 0.195 281 E C 1.339 177.884 176.600 -0.091 0.000 1.000 281 E CA 1.105 57.377 56.400 -0.213 0.000 0.803 281 E CB -0.061 29.392 29.700 -0.411 0.000 0.750 281 E HN 0.168 nan 8.360 nan 0.000 0.448 282 F N 0.860 120.841 119.950 0.052 0.000 2.134 282 F HA -0.052 4.476 4.527 0.003 0.000 0.299 282 F C 2.653 178.526 175.800 0.122 0.000 1.097 282 F CA 1.186 59.245 58.000 0.097 0.000 1.264 282 F CB -0.898 38.266 39.000 0.275 0.000 1.001 282 F HN 0.020 nan 8.300 nan 0.000 0.479 283 R N 0.373 121.002 120.500 0.214 0.000 2.083 283 R HA -0.191 4.150 4.340 0.003 0.000 0.237 283 R C 2.237 178.544 176.300 0.012 0.000 1.137 283 R CA 1.470 57.516 56.100 -0.091 0.000 0.951 283 R CB -0.668 29.564 30.300 -0.114 0.000 0.851 283 R HN 0.299 nan 8.270 nan 0.000 0.434 284 L N 0.088 121.322 121.223 0.018 0.000 2.056 284 L HA -0.165 4.177 4.340 0.003 0.000 0.207 284 L C 2.013 178.904 176.870 0.036 0.000 1.078 284 L CA 1.690 56.538 54.840 0.012 0.000 0.749 284 L CB -0.813 41.246 42.059 -0.001 0.000 0.901 284 L HN 0.222 nan 8.230 nan 0.000 0.433 285 Y N -0.890 119.349 120.300 -0.101 0.000 2.128 285 Y HA -0.336 4.216 4.550 0.003 0.000 0.284 285 Y C 2.159 177.922 175.900 -0.228 0.000 1.154 285 Y CA 2.182 60.164 58.100 -0.196 0.000 1.149 285 Y CB -0.480 37.801 38.460 -0.300 0.000 0.976 285 Y HN 0.285 nan 8.280 nan 0.000 0.505 286 Y N -1.810 118.573 120.300 0.139 0.000 2.439 286 Y HA -0.160 4.392 4.550 0.003 0.000 0.292 286 Y C 2.225 177.957 175.900 -0.280 0.000 1.130 286 Y CA 0.969 59.102 58.100 0.055 0.000 1.254 286 Y CB -1.184 37.444 38.460 0.279 0.000 1.000 286 Y HN 0.340 nan 8.280 nan 0.000 0.554 287 Y N 1.323 121.283 120.300 -0.567 0.000 2.200 287 Y HA -0.219 4.333 4.550 0.003 0.000 0.290 287 Y C 1.895 177.473 175.900 -0.535 0.000 1.137 287 Y CA 1.572 58.974 58.100 -1.164 0.000 1.163 287 Y CB -0.568 37.331 38.460 -0.934 0.000 0.988 287 Y HN 0.017 nan 8.280 nan 0.000 0.518 288 N N 0.386 118.827 118.700 -0.432 0.000 2.223 288 N HA -0.147 4.594 4.740 0.003 0.000 0.185 288 N C 1.614 176.919 175.510 -0.342 0.000 1.016 288 N CA 1.218 54.020 53.050 -0.412 0.000 0.863 288 N CB -0.179 38.138 38.487 -0.284 0.000 0.983 288 N HN 0.338 nan 8.380 nan 0.000 0.429 289 K N 0.378 120.627 120.400 -0.252 0.000 2.057 289 K HA 0.012 4.333 4.320 0.003 0.000 0.206 289 K C 1.800 178.394 176.600 -0.010 0.000 1.050 289 K CA 0.551 56.785 56.287 -0.088 0.000 0.935 289 K CB -0.552 32.009 32.500 0.101 0.000 0.715 289 K HN 0.147 nan 8.250 nan 0.000 0.439 290 F N 1.944 121.710 119.950 -0.308 0.000 2.293 290 F HA -0.071 4.457 4.527 0.003 0.000 0.300 290 F C 2.123 177.660 175.800 -0.439 0.000 1.086 290 F CA 0.930 58.704 58.000 -0.376 0.000 1.375 290 F CB -0.266 38.601 39.000 -0.222 0.000 1.045 290 F HN 0.005 nan 8.300 nan 0.000 0.516 291 K N -0.070 120.147 120.400 -0.305 0.000 2.025 291 K HA -0.142 4.180 4.320 0.003 0.000 0.207 291 K C 1.705 178.163 176.600 -0.237 0.000 1.049 291 K CA 1.480 57.568 56.287 -0.330 0.000 0.933 291 K CB -0.241 31.989 32.500 -0.450 0.000 0.714 291 K HN 0.115 nan 8.250 nan 0.000 0.438 292 D N 0.966 121.235 120.400 -0.219 0.000 2.178 292 D HA -0.134 4.508 4.640 0.003 0.000 0.201 292 D C 1.838 178.021 176.300 -0.195 0.000 0.980 292 D CA 1.038 54.942 54.000 -0.159 0.000 0.842 292 D CB -0.061 40.668 40.800 -0.118 0.000 0.948 292 D HN 0.229 nan 8.370 nan 0.000 0.472 293 I N 1.050 121.411 120.570 -0.348 0.000 2.394 293 I HA -0.184 3.988 4.170 0.003 0.000 0.251 293 I C 2.476 178.328 176.117 -0.440 0.000 1.136 293 I CA 0.575 61.499 61.300 -0.627 0.000 1.425 293 I CB -0.113 37.194 38.000 -1.156 0.000 1.079 293 I HN -0.092 nan 8.210 nan 0.000 0.425 294 A N -0.208 122.433 122.820 -0.299 0.000 1.897 294 A HA -0.193 4.129 4.320 0.003 0.000 0.215 294 A C 2.488 180.065 177.584 -0.012 0.000 1.181 294 A CA 1.958 53.924 52.037 -0.118 0.000 0.620 294 A CB -0.647 18.310 19.000 -0.072 0.000 0.821 294 A HN 0.358 nan 8.150 nan 0.000 0.443 295 S N -0.913 114.756 115.700 -0.052 0.000 2.383 295 S HA -0.125 4.346 4.470 0.003 0.000 0.227 295 S C 2.034 176.644 174.600 0.017 0.000 1.026 295 S CA 2.112 60.304 58.200 -0.013 0.000 0.981 295 S CB -0.528 62.651 63.200 -0.036 0.000 0.818 295 S HN 0.597 nan 8.310 nan 0.000 0.472 296 T N 2.494 117.050 114.554 0.003 0.000 2.821 296 T HA 0.072 4.424 4.350 0.003 0.000 0.267 296 T C 1.682 176.451 174.700 0.116 0.000 1.046 296 T CA 1.172 63.309 62.100 0.062 0.000 1.139 296 T CB -0.305 68.612 68.868 0.081 0.000 0.871 296 T HN 0.306 nan 8.240 nan 0.000 0.454 297 L N 1.111 122.412 121.223 0.129 0.000 2.141 297 L HA -0.079 4.262 4.340 0.003 0.000 0.209 297 L C 2.486 179.484 176.870 0.214 0.000 1.094 297 L CA 0.804 55.779 54.840 0.224 0.000 0.763 297 L CB -0.449 41.775 42.059 0.275 0.000 0.908 297 L HN 0.229 nan 8.230 nan 0.000 0.437 298 N N 0.284 119.078 118.700 0.156 0.000 2.171 298 N HA -0.136 4.606 4.740 0.003 0.000 0.184 298 N C 1.657 177.202 175.510 0.058 0.000 1.021 298 N CA 1.087 54.188 53.050 0.086 0.000 0.854 298 N CB -0.093 38.424 38.487 0.050 0.000 0.994 298 N HN 0.330 nan 8.380 nan 0.000 0.426 299 K N 0.943 121.380 120.400 0.061 0.000 2.362 299 K HA 0.082 4.404 4.320 0.003 0.000 0.200 299 K C 0.645 177.280 176.600 0.059 0.000 1.046 299 K CA 0.138 56.455 56.287 0.050 0.000 0.952 299 K CB 0.029 32.558 32.500 0.048 0.000 0.753 299 K HN 0.104 nan 8.250 nan 0.000 0.466 300 A N 1.483 124.352 122.820 0.081 0.000 2.488 300 A HA 0.056 4.377 4.320 0.003 0.000 0.249 300 A C 0.599 178.223 177.584 0.066 0.000 1.083 300 A CA 0.222 52.309 52.037 0.084 0.000 0.768 300 A CB 0.445 19.511 19.000 0.111 0.000 1.017 300 A HN 0.042 nan 8.150 nan 0.000 0.496 301 K N 0.451 120.886 120.400 0.058 0.000 2.403 301 K HA 0.154 4.476 4.320 0.003 0.000 0.199 301 K C 0.708 177.338 176.600 0.049 0.000 1.199 301 K CA 1.196 57.510 56.287 0.045 0.000 0.924 301 K CB 0.447 32.969 32.500 0.036 0.000 1.137 301 K HN 0.812 nan 8.250 nan 0.000 0.510 302 S N -0.747 114.988 115.700 0.058 0.000 2.751 302 S HA 0.626 5.098 4.470 0.003 0.000 0.310 302 S C -0.697 173.954 174.600 0.085 0.000 1.128 302 S CA -0.893 57.344 58.200 0.063 0.000 0.931 302 S CB 1.529 64.763 63.200 0.057 0.000 1.177 302 S HN 0.097 nan 8.310 nan 0.000 0.530 303 I N 0.934 121.562 120.570 0.096 0.000 2.689 303 I HA 0.615 4.786 4.170 0.003 0.000 0.299 303 I C -1.552 174.663 176.117 0.163 0.000 1.059 303 I CA -1.231 60.157 61.300 0.147 0.000 1.055 303 I CB 1.966 40.042 38.000 0.126 0.000 1.243 303 I HN 0.575 nan 8.210 nan 0.000 0.425 304 V N 6.749 126.797 119.914 0.224 0.000 2.439 304 V HA 0.835 4.957 4.120 0.003 0.000 0.282 304 V C 0.573 176.773 176.094 0.176 0.000 1.039 304 V CA 0.522 62.913 62.300 0.152 0.000 0.913 304 V CB 0.296 32.173 31.823 0.090 0.000 0.983 304 V HN 1.126 nan 8.190 nan 0.000 0.460 305 G N 4.152 113.018 108.800 0.110 0.000 2.655 305 G HA2 -0.015 3.946 3.960 0.003 0.000 0.680 305 G HA3 -0.015 3.946 3.960 0.003 0.000 0.680 305 G C 0.075 175.041 174.900 0.110 0.000 1.302 305 G CA -0.021 45.140 45.100 0.101 0.000 0.872 305 G HN 1.447 nan 8.290 nan 0.000 0.540 306 T N -3.776 110.831 114.554 0.088 0.000 3.275 306 T HA 0.400 4.751 4.350 0.003 0.000 0.298 306 T C 1.930 176.665 174.700 0.059 0.000 0.988 306 T CA 1.330 63.470 62.100 0.066 0.000 0.936 306 T CB 0.121 69.012 68.868 0.038 0.000 1.159 306 T HN 1.763 nan 8.240 nan 0.000 0.519 307 T N 0.058 114.670 114.554 0.096 0.000 2.812 307 T HA 0.481 4.833 4.350 0.003 0.000 0.264 307 T C 0.924 175.643 174.700 0.032 0.000 1.042 307 T CA 0.597 62.744 62.100 0.078 0.000 1.140 307 T CB -0.207 68.743 68.868 0.137 0.000 0.870 307 T HN 0.741 nan 8.240 nan 0.000 0.445 308 A N 1.100 123.958 122.820 0.063 0.000 2.566 308 A HA 0.716 5.038 4.320 0.003 0.000 0.292 308 A C -0.059 177.527 177.584 0.003 0.000 1.112 308 A CA -0.572 51.445 52.037 -0.035 0.000 0.707 308 A CB 1.511 20.492 19.000 -0.031 0.000 1.302 308 A HN 0.581 nan 8.150 nan 0.000 0.409 309 S N 0.230 115.929 115.700 -0.002 0.000 2.610 309 S HA 0.400 4.871 4.470 0.003 0.000 0.273 309 S C 0.962 175.581 174.600 0.032 0.000 1.274 309 S CA -0.222 57.996 58.200 0.031 0.000 1.023 309 S CB 0.954 64.177 63.200 0.038 0.000 0.962 309 S HN 1.419 nan 8.310 nan 0.000 0.523 310 L N 1.316 122.554 121.223 0.025 0.000 2.012 310 L HA -0.108 4.234 4.340 0.003 0.000 0.210 310 L C 2.715 179.599 176.870 0.022 0.000 1.073 310 L CA 2.304 57.151 54.840 0.011 0.000 0.748 310 L CB -1.159 40.923 42.059 0.038 0.000 0.891 310 L HN 0.980 nan 8.230 nan 0.000 0.431 311 Q N -1.401 118.427 119.800 0.047 0.000 2.112 311 Q HA -0.312 4.029 4.340 0.003 0.000 0.206 311 Q C 2.160 178.186 176.000 0.043 0.000 0.987 311 Q CA 2.356 58.192 55.803 0.055 0.000 0.858 311 Q CB -0.808 27.965 28.738 0.059 0.000 0.905 311 Q HN 0.664 nan 8.270 nan 0.000 0.420 312 Y N -0.557 119.700 120.300 -0.073 0.000 2.133 312 Y HA -0.199 4.352 4.550 0.003 0.000 0.287 312 Y C 1.851 177.631 175.900 -0.200 0.000 1.134 312 Y CA 1.987 60.017 58.100 -0.116 0.000 1.133 312 Y CB -0.131 38.255 38.460 -0.124 0.000 0.987 312 Y HN 0.142 nan 8.280 nan 0.000 0.502 313 M N 0.348 119.827 119.600 -0.203 0.000 2.099 313 M HA -0.195 4.286 4.480 0.003 0.000 0.262 313 M C 2.048 178.171 176.300 -0.296 0.000 1.067 313 M CA 1.599 56.623 55.300 -0.461 0.000 1.124 313 M CB -1.172 31.059 32.600 -0.615 0.000 1.353 313 M HN 0.188 nan 8.290 nan 0.000 0.410 314 K N -0.005 120.360 120.400 -0.058 0.000 2.152 314 K HA -0.172 4.149 4.320 0.003 0.000 0.206 314 K C 1.876 178.504 176.600 0.048 0.000 1.048 314 K CA 1.143 57.511 56.287 0.134 0.000 0.933 314 K CB -0.236 32.425 32.500 0.268 0.000 0.721 314 K HN 0.350 nan 8.250 nan 0.000 0.447 315 N N 0.749 119.404 118.700 -0.076 0.000 2.333 315 N HA -0.093 4.649 4.740 0.003 0.000 0.178 315 N C 1.621 176.962 175.510 -0.281 0.000 1.018 315 N CA 0.696 53.672 53.050 -0.125 0.000 0.882 315 N CB 0.247 38.648 38.487 -0.143 0.000 0.984 315 N HN -0.083 nan 8.380 nan 0.000 0.434 316 V N 0.735 120.349 119.914 -0.501 0.000 2.407 316 V HA -0.158 3.964 4.120 0.003 0.000 0.248 316 V C 1.697 177.500 176.094 -0.485 0.000 1.055 316 V CA 1.282 63.215 62.300 -0.612 0.000 1.049 316 V CB -0.718 30.576 31.823 -0.881 0.000 0.662 316 V HN 0.162 nan 8.190 nan 0.000 0.455 317 F N 0.193 120.031 119.950 -0.188 0.000 2.615 317 F HA 0.088 4.617 4.527 0.003 0.000 0.297 317 F C 2.209 177.936 175.800 -0.121 0.000 1.124 317 F CA 0.837 58.780 58.000 -0.095 0.000 1.451 317 F CB -0.403 38.658 39.000 0.102 0.000 1.103 317 F HN 0.065 nan 8.300 nan 0.000 0.569 318 K N 0.737 121.081 120.400 -0.093 0.000 2.155 318 K HA -0.119 4.203 4.320 0.003 0.000 0.203 318 K C 1.627 178.201 176.600 -0.043 0.000 1.052 318 K CA 1.298 57.473 56.287 -0.186 0.000 0.948 318 K CB 0.029 32.406 32.500 -0.205 0.000 0.728 318 K HN 0.265 nan 8.250 nan 0.000 0.448 319 E N 0.353 120.516 120.200 -0.061 0.000 2.158 319 E HA -0.134 4.217 4.350 0.003 0.000 0.191 319 E C 1.899 178.495 176.600 -0.007 0.000 0.982 319 E CA 0.632 57.013 56.400 -0.031 0.000 0.823 319 E CB 0.142 29.799 29.700 -0.073 0.000 0.766 319 E HN 0.232 nan 8.360 nan 0.000 0.468 320 K N 0.576 120.932 120.400 -0.073 0.000 2.001 320 K HA -0.137 4.184 4.320 0.003 0.000 0.208 320 K C 1.287 177.847 176.600 -0.067 0.000 1.048 320 K CA 1.252 57.459 56.287 -0.134 0.000 0.932 320 K CB -0.016 32.235 32.500 -0.415 0.000 0.715 320 K HN 0.102 nan 8.250 nan 0.000 0.437 321 Y N 0.780 121.147 120.300 0.111 0.000 2.466 321 Y HA 0.258 4.810 4.550 0.003 0.000 0.272 321 Y C 0.184 176.200 175.900 0.193 0.000 1.169 321 Y CA 0.033 58.199 58.100 0.109 0.000 1.285 321 Y CB -0.018 38.325 38.460 -0.194 0.000 1.078 321 Y HN 0.031 nan 8.280 nan 0.000 0.523 322 L N 0.158 121.517 121.223 0.226 0.000 3.660 322 L HA -0.296 4.046 4.340 0.003 0.000 0.440 322 L C -0.337 176.647 176.870 0.190 0.000 1.262 322 L CA 0.041 54.990 54.840 0.182 0.000 0.837 322 L CB -1.905 40.269 42.059 0.191 0.000 1.689 322 L HN 0.204 nan 8.230 nan 0.000 0.890 323 L N -1.031 120.274 121.223 0.137 0.000 2.475 323 L HA 0.347 4.689 4.340 0.003 0.000 0.253 323 L C 1.037 178.000 176.870 0.156 0.000 1.198 323 L CA 0.056 54.968 54.840 0.120 0.000 0.814 323 L CB 0.940 42.975 42.059 -0.039 0.000 1.134 323 L HN 0.138 nan 8.230 nan 0.000 0.478 324 S N -0.454 115.367 115.700 0.203 0.000 2.621 324 S HA 0.419 4.891 4.470 0.003 0.000 0.302 324 S C -0.754 174.025 174.600 0.298 0.000 1.093 324 S CA -0.653 57.672 58.200 0.208 0.000 1.017 324 S CB 1.892 65.184 63.200 0.154 0.000 1.077 324 S HN 0.557 nan 8.310 nan 0.000 0.517 325 E N 1.538 121.870 120.200 0.220 0.000 2.246 325 E HA 0.349 4.700 4.350 0.003 0.000 0.266 325 E C -1.390 175.237 176.600 0.044 0.000 0.880 325 E CA -0.743 55.737 56.400 0.135 0.000 0.762 325 E CB 0.953 30.727 29.700 0.123 0.000 1.180 325 E HN 0.673 nan 8.360 nan 0.000 0.416 326 D N 1.846 122.245 120.400 -0.001 0.000 2.478 326 D HA 0.068 4.710 4.640 0.003 0.000 0.269 326 D C 1.401 177.685 176.300 -0.026 0.000 1.232 326 D CA 0.220 54.217 54.000 -0.004 0.000 1.059 326 D CB 0.377 41.174 40.800 -0.004 0.000 1.104 326 D HN 0.465 nan 8.370 nan 0.000 0.566 327 T N -2.612 111.932 114.554 -0.017 0.000 2.665 327 T HA -0.226 4.125 4.350 0.003 0.000 0.268 327 T C 1.893 176.571 174.700 -0.037 0.000 1.035 327 T CA 1.653 63.741 62.100 -0.020 0.000 1.151 327 T CB -1.096 67.765 68.868 -0.012 0.000 0.862 327 T HN 0.288 nan 8.240 nan 0.000 0.438 328 S N 0.709 116.383 115.700 -0.044 0.000 2.469 328 S HA 0.271 4.742 4.470 0.003 0.000 0.238 328 S C 1.873 176.416 174.600 -0.095 0.000 0.998 328 S CA 0.974 59.140 58.200 -0.057 0.000 0.957 328 S CB -0.687 62.484 63.200 -0.049 0.000 0.764 328 S HN 1.159 nan 8.310 nan 0.000 0.514 329 G N 1.193 109.916 108.800 -0.128 0.000 2.179 329 G HA2 -0.248 3.713 3.960 0.003 0.000 0.220 329 G HA3 -0.248 3.713 3.960 0.003 0.000 0.220 329 G C 0.068 174.729 174.900 -0.399 0.000 0.990 329 G CA 0.087 45.048 45.100 -0.231 0.000 0.646 329 G HN 0.508 nan 8.290 nan 0.000 0.517 330 K N 0.224 120.471 120.400 -0.254 0.000 2.382 330 K HA 0.490 4.812 4.320 0.003 0.000 0.275 330 K C -0.283 176.192 176.600 -0.208 0.000 1.009 330 K CA -0.379 55.770 56.287 -0.230 0.000 0.970 330 K CB 0.060 32.509 32.500 -0.086 0.000 0.934 330 K HN -0.048 nan 8.250 nan 0.000 0.479 331 F N 1.371 121.329 119.950 0.014 0.000 2.379 331 F HA 0.293 4.822 4.527 0.003 0.000 0.332 331 F C 0.564 176.367 175.800 0.005 0.000 1.096 331 F CA -0.271 57.739 58.000 0.017 0.000 1.105 331 F CB 1.712 40.723 39.000 0.018 0.000 1.189 331 F HN 0.604 nan 8.300 nan 0.000 0.515 332 S N 0.201 116.053 115.700 0.253 0.000 2.570 332 S HA 0.761 5.233 4.470 0.003 0.000 0.270 332 S C -1.561 173.114 174.600 0.125 0.000 1.149 332 S CA -0.984 57.294 58.200 0.130 0.000 0.837 332 S CB 1.328 64.590 63.200 0.103 0.000 1.124 332 S HN 0.302 nan 8.310 nan 0.000 0.465 333 V N 1.864 121.827 119.914 0.083 0.000 2.407 333 V HA 0.436 4.557 4.120 0.003 0.000 0.278 333 V C -0.173 176.052 176.094 0.218 0.000 1.037 333 V CA -0.342 62.043 62.300 0.142 0.000 0.900 333 V CB 1.088 32.924 31.823 0.021 0.000 0.983 333 V HN 1.003 nan 8.190 nan 0.000 0.459 334 D N 3.096 123.643 120.400 0.244 0.000 2.225 334 D HA 0.231 4.873 4.640 0.003 0.000 0.248 334 D C 1.022 177.471 176.300 0.247 0.000 1.096 334 D CA -0.392 53.733 54.000 0.210 0.000 0.863 334 D CB 1.373 42.272 40.800 0.165 0.000 1.156 334 D HN 0.548 nan 8.370 nan 0.000 0.450 335 K N 3.286 123.781 120.400 0.159 0.000 2.009 335 K HA -0.144 4.177 4.320 0.003 0.000 0.210 335 K C 1.634 178.299 176.600 0.107 0.000 1.049 335 K CA 1.178 57.505 56.287 0.067 0.000 0.929 335 K CB -0.069 32.386 32.500 -0.075 0.000 0.714 335 K HN 0.554 nan 8.250 nan 0.000 0.440 336 L N 0.826 122.096 121.223 0.078 0.000 2.042 336 L HA -0.209 4.132 4.340 0.003 0.000 0.210 336 L C 2.520 179.437 176.870 0.080 0.000 1.076 336 L CA 1.596 56.471 54.840 0.058 0.000 0.749 336 L CB -0.340 41.744 42.059 0.042 0.000 0.893 336 L HN 0.218 nan 8.230 nan 0.000 0.432 337 K N -0.811 119.664 120.400 0.125 0.000 2.097 337 K HA -0.176 4.146 4.320 0.003 0.000 0.205 337 K C 2.054 178.756 176.600 0.170 0.000 1.050 337 K CA 1.299 57.668 56.287 0.136 0.000 0.938 337 K CB -0.224 32.374 32.500 0.164 0.000 0.718 337 K HN 0.102 nan 8.250 nan 0.000 0.442 338 F N 2.829 122.846 119.950 0.111 0.000 2.113 338 F HA -0.193 4.336 4.527 0.003 0.000 0.297 338 F C 1.565 177.391 175.800 0.044 0.000 1.103 338 F CA 1.608 59.669 58.000 0.103 0.000 1.248 338 F CB -0.178 38.895 39.000 0.121 0.000 0.999 338 F HN -0.032 nan 8.300 nan 0.000 0.475 339 D N 0.504 120.892 120.400 -0.020 0.000 2.149 339 D HA -0.212 4.430 4.640 0.003 0.000 0.198 339 D C 2.204 178.428 176.300 -0.127 0.000 0.990 339 D CA 1.403 55.336 54.000 -0.111 0.000 0.839 339 D CB -0.414 40.382 40.800 -0.005 0.000 0.948 339 D HN 0.355 nan 8.370 nan 0.000 0.460 340 K N 0.126 120.476 120.400 -0.083 0.000 2.025 340 K HA -0.136 4.186 4.320 0.003 0.000 0.207 340 K C 2.075 178.589 176.600 -0.145 0.000 1.049 340 K CA 0.661 56.894 56.287 -0.090 0.000 0.933 340 K CB -0.166 32.308 32.500 -0.044 0.000 0.714 340 K HN 0.037 nan 8.250 nan 0.000 0.438 341 L N 0.588 121.724 121.223 -0.145 0.000 2.027 341 L HA -0.149 4.193 4.340 0.003 0.000 0.206 341 L C 2.183 178.890 176.870 -0.272 0.000 1.074 341 L CA 1.663 56.398 54.840 -0.174 0.000 0.745 341 L CB -0.879 41.149 42.059 -0.051 0.000 0.898 341 L HN 0.252 nan 8.230 nan 0.000 0.433 342 Y N 0.492 120.472 120.300 -0.535 0.000 2.128 342 Y HA -0.281 4.271 4.550 0.003 0.000 0.284 342 Y C 2.673 178.355 175.900 -0.363 0.000 1.154 342 Y CA 2.384 60.154 58.100 -0.549 0.000 1.149 342 Y CB -0.223 37.728 38.460 -0.847 0.000 0.976 342 Y HN 0.182 nan 8.280 nan 0.000 0.505 343 K N 0.065 120.323 120.400 -0.238 0.000 2.097 343 K HA -0.230 4.092 4.320 0.003 0.000 0.206 343 K C 2.139 178.525 176.600 -0.357 0.000 1.049 343 K CA 1.745 57.878 56.287 -0.256 0.000 0.933 343 K CB -0.411 31.998 32.500 -0.151 0.000 0.717 343 K HN 0.431 nan 8.250 nan 0.000 0.442 344 M N 1.217 120.582 119.600 -0.391 0.000 2.067 344 M HA -0.124 4.358 4.480 0.003 0.000 0.260 344 M C 1.925 177.718 176.300 -0.846 0.000 1.069 344 M CA 1.538 56.487 55.300 -0.585 0.000 1.117 344 M CB -0.342 31.957 32.600 -0.502 0.000 1.334 344 M HN 0.149 nan 8.290 nan 0.000 0.407 345 L N -0.944 119.926 121.223 -0.589 0.000 2.201 345 L HA -0.128 4.214 4.340 0.003 0.000 0.212 345 L C 2.141 178.908 176.870 -0.171 0.000 1.105 345 L CA 1.644 56.283 54.840 -0.336 0.000 0.775 345 L CB -0.985 40.941 42.059 -0.222 0.000 0.913 345 L HN 0.567 nan 8.230 nan 0.000 0.440 346 T N -5.390 108.935 114.554 -0.382 0.000 3.023 346 T HA 0.092 4.444 4.350 0.003 0.000 0.249 346 T C 1.476 176.031 174.700 -0.243 0.000 1.050 346 T CA 0.066 61.952 62.100 -0.357 0.000 1.088 346 T CB 0.282 68.745 68.868 -0.676 0.000 0.946 346 T HN 0.273 nan 8.240 nan 0.000 0.480 347 E N 0.219 120.257 120.200 -0.269 0.000 2.364 347 E HA 0.266 4.618 4.350 0.003 0.000 0.203 347 E C 1.632 178.111 176.600 -0.201 0.000 0.888 347 E CA -0.126 56.151 56.400 -0.204 0.000 0.989 347 E CB 0.441 30.029 29.700 -0.188 0.000 0.985 347 E HN 0.258 nan 8.360 nan 0.000 0.499 348 I N 0.710 121.103 120.570 -0.296 0.000 2.400 348 I HA -0.097 4.075 4.170 0.003 0.000 0.248 348 I C 0.519 176.536 176.117 -0.167 0.000 1.109 348 I CA 0.992 62.120 61.300 -0.287 0.000 1.425 348 I CB -0.520 37.226 38.000 -0.423 0.000 1.094 348 I HN 0.030 nan 8.210 nan 0.000 0.425 349 Y N 3.109 123.306 120.300 -0.171 0.000 2.627 349 Y HA 0.358 4.910 4.550 0.003 0.000 0.347 349 Y C 0.970 176.820 175.900 -0.083 0.000 1.099 349 Y CA -1.335 56.685 58.100 -0.134 0.000 1.408 349 Y CB -0.693 37.720 38.460 -0.078 0.000 1.247 349 Y HN 0.082 nan 8.280 nan 0.000 0.506 350 T N -2.376 112.210 114.554 0.053 0.000 2.896 350 T HA 0.306 4.657 4.350 0.003 0.000 0.297 350 T C 0.840 175.558 174.700 0.030 0.000 1.108 350 T CA -0.941 61.148 62.100 -0.019 0.000 1.004 350 T CB 2.255 71.058 68.868 -0.108 0.000 1.159 350 T HN 0.483 nan 8.240 nan 0.000 0.499 351 E N 0.444 120.588 120.200 -0.093 0.000 2.058 351 E HA -0.243 4.109 4.350 0.003 0.000 0.194 351 E C 1.327 177.818 176.600 -0.181 0.000 0.997 351 E CA 1.879 58.235 56.400 -0.073 0.000 0.801 351 E CB -0.184 29.444 29.700 -0.119 0.000 0.746 351 E HN 0.802 nan 8.360 nan 0.000 0.450 352 D N -0.067 120.049 120.400 -0.474 0.000 2.123 352 D HA -0.168 4.473 4.640 0.003 0.000 0.196 352 D C 1.718 177.941 176.300 -0.128 0.000 0.992 352 D CA 1.292 55.078 54.000 -0.357 0.000 0.833 352 D CB -0.096 40.478 40.800 -0.376 0.000 0.954 352 D HN 0.132 nan 8.370 nan 0.000 0.455 353 N N -0.751 117.882 118.700 -0.112 0.000 2.244 353 N HA -0.108 4.633 4.740 0.003 0.000 0.183 353 N C 1.503 176.978 175.510 -0.058 0.000 1.016 353 N CA 0.490 53.493 53.050 -0.078 0.000 0.866 353 N CB -0.376 38.025 38.487 -0.143 0.000 0.980 353 N HN 0.256 nan 8.380 nan 0.000 0.430 354 F N 0.751 120.648 119.950 -0.088 0.000 2.234 354 F HA -0.068 4.461 4.527 0.003 0.000 0.299 354 F C 2.280 178.024 175.800 -0.092 0.000 1.087 354 F CA 0.466 58.344 58.000 -0.203 0.000 1.340 354 F CB -0.435 38.462 39.000 -0.172 0.000 1.031 354 F HN -0.178 nan 8.300 nan 0.000 0.500 355 V N 0.174 120.204 119.914 0.193 0.000 2.343 355 V HA -0.321 3.800 4.120 0.003 0.000 0.247 355 V C 2.217 178.395 176.094 0.140 0.000 1.051 355 V CA 1.864 64.281 62.300 0.196 0.000 1.036 355 V CB -0.587 31.289 31.823 0.088 0.000 0.654 355 V HN 0.296 nan 8.190 nan 0.000 0.451 356 K N -0.753 119.682 120.400 0.059 0.000 2.057 356 K HA -0.143 4.178 4.320 0.003 0.000 0.207 356 K C 2.062 178.605 176.600 -0.096 0.000 1.049 356 K CA 1.634 57.904 56.287 -0.028 0.000 0.931 356 K CB -0.330 32.106 32.500 -0.106 0.000 0.714 356 K HN 0.378 nan 8.250 nan 0.000 0.440 357 F N -0.130 119.710 119.950 -0.182 0.000 2.206 357 F HA -0.074 4.454 4.527 0.003 0.000 0.298 357 F C 1.795 177.537 175.800 -0.097 0.000 1.090 357 F CA 1.001 58.862 58.000 -0.231 0.000 1.323 357 F CB -0.156 38.570 39.000 -0.455 0.000 1.028 357 F HN -0.089 nan 8.300 nan 0.000 0.492 358 F N -0.068 120.034 119.950 0.253 0.000 2.710 358 F HA 0.074 4.602 4.527 0.003 0.000 0.298 358 F C 0.927 176.826 175.800 0.164 0.000 1.137 358 F CA 0.094 58.208 58.000 0.190 0.000 1.444 358 F CB -0.670 38.443 39.000 0.188 0.000 1.111 358 F HN -0.249 nan 8.300 nan 0.000 0.580 359 K N 0.677 121.262 120.400 0.309 0.000 3.150 359 K HA -0.136 4.186 4.320 0.003 0.000 0.267 359 K C -0.470 176.396 176.600 0.443 0.000 1.028 359 K CA 0.740 57.204 56.287 0.296 0.000 0.753 359 K CB -2.238 30.394 32.500 0.220 0.000 1.288 359 K HN 0.282 nan 8.250 nan 0.000 0.473 360 V N -3.060 117.059 119.914 0.343 0.000 3.113 360 V HA 0.718 4.839 4.120 0.003 0.000 0.316 360 V C 0.252 176.198 176.094 -0.246 0.000 1.125 360 V CA -1.499 60.930 62.300 0.215 0.000 1.026 360 V CB 2.257 34.228 31.823 0.246 0.000 1.080 360 V HN 0.114 nan 8.190 nan 0.000 0.444 361 L N 2.685 123.535 121.223 -0.622 0.000 2.357 361 L HA 0.654 4.996 4.340 0.003 0.000 0.273 361 L C -0.125 176.663 176.870 -0.137 0.000 1.080 361 L CA 0.530 54.994 54.840 -0.628 0.000 0.803 361 L CB 0.928 42.495 42.059 -0.820 0.000 1.174 361 L HN 1.102 nan 8.230 nan 0.000 0.443 362 N N 1.446 119.954 118.700 -0.321 0.000 2.927 362 N HA 0.302 5.044 4.740 0.003 0.000 0.248 362 N C -1.388 173.655 175.510 -0.778 0.000 1.443 362 N CA -0.786 51.868 53.050 -0.660 0.000 0.870 362 N CB 1.873 40.249 38.487 -0.185 0.000 1.444 362 N HN 0.686 nan 8.380 nan 0.000 0.519 363 R N 1.122 121.158 120.500 -0.773 0.000 2.698 363 R HA 0.138 4.480 4.340 0.003 0.000 0.266 363 R C 0.297 176.598 176.300 0.003 0.000 1.026 363 R CA -0.037 55.868 56.100 -0.326 0.000 1.102 363 R CB 0.530 30.732 30.300 -0.163 0.000 0.978 363 R HN 0.416 nan 8.270 nan 0.000 0.436 364 K N 0.451 120.871 120.400 0.033 0.000 2.379 364 K HA 0.051 4.373 4.320 0.003 0.000 0.194 364 K C 0.351 177.008 176.600 0.094 0.000 1.031 364 K CA 0.539 56.910 56.287 0.140 0.000 1.037 364 K CB 0.491 33.034 32.500 0.071 0.000 0.824 364 K HN 0.767 nan 8.250 nan 0.000 0.516 365 T N -1.958 112.454 114.554 -0.238 0.000 2.840 365 T HA 0.222 4.573 4.350 0.003 0.000 0.317 365 T C -0.648 173.624 174.700 -0.712 0.000 1.401 365 T CA -0.644 61.067 62.100 -0.649 0.000 1.028 365 T CB 0.865 69.602 68.868 -0.219 0.000 1.317 365 T HN 0.061 nan 8.240 nan 0.000 0.495 366 Y N 2.597 122.357 120.300 -0.900 0.000 2.519 366 Y HA 0.460 5.012 4.550 0.003 0.000 0.287 366 Y C 1.083 176.841 175.900 -0.236 0.000 1.128 366 Y CA 0.832 58.674 58.100 -0.430 0.000 1.282 366 Y CB 0.206 38.542 38.460 -0.207 0.000 1.027 366 Y HN 0.499 nan 8.280 nan 0.000 0.551 367 L N 3.154 124.264 121.223 -0.188 0.000 2.583 367 L HA 0.160 4.502 4.340 0.003 0.000 0.239 367 L C -0.358 176.277 176.870 -0.391 0.000 1.347 367 L CA -0.391 54.226 54.840 -0.371 0.000 1.246 367 L CB -1.158 40.643 42.059 -0.431 0.000 1.496 367 L HN 0.325 nan 8.230 nan 0.000 0.413 368 N N -0.372 118.147 118.700 -0.301 0.000 3.294 368 N HA 0.496 5.237 4.740 0.003 0.000 0.355 368 N C -1.009 174.231 175.510 -0.450 0.000 1.497 368 N CA -0.664 52.249 53.050 -0.228 0.000 0.707 368 N CB 0.892 39.321 38.487 -0.097 0.000 1.732 368 N HN -0.126 nan 8.380 nan 0.000 0.640 369 F N -0.174 119.730 119.950 -0.076 0.000 2.529 369 F HA 0.343 4.872 4.527 0.003 0.000 0.320 369 F C 0.165 175.960 175.800 -0.008 0.000 1.118 369 F CA -0.788 57.094 58.000 -0.196 0.000 0.915 369 F CB 1.554 40.261 39.000 -0.488 0.000 1.161 369 F HN 0.196 nan 8.300 nan 0.000 0.445 370 D N 2.645 123.196 120.400 0.251 0.000 2.423 370 D HA 0.098 4.739 4.640 0.003 0.000 0.238 370 D C 0.601 177.224 176.300 0.538 0.000 1.142 370 D CA 0.295 54.482 54.000 0.312 0.000 0.884 370 D CB 1.272 42.118 40.800 0.076 0.000 1.199 370 D HN 0.451 nan 8.370 nan 0.000 0.438 371 K N 0.307 121.011 120.400 0.506 0.000 2.344 371 K HA 0.379 4.701 4.320 0.003 0.000 0.200 371 K C 0.242 176.960 176.600 0.196 0.000 1.132 371 K CA 0.196 56.705 56.287 0.370 0.000 0.935 371 K CB 0.740 33.382 32.500 0.236 0.000 1.089 371 K HN 0.444 nan 8.250 nan 0.000 0.496 372 A N 0.358 123.260 122.820 0.136 0.000 2.586 372 A HA 0.524 4.846 4.320 0.003 0.000 0.291 372 A C -1.736 175.654 177.584 -0.323 0.000 1.062 372 A CA -0.559 51.207 52.037 -0.453 0.000 0.666 372 A CB 1.319 19.936 19.000 -0.638 0.000 1.281 372 A HN -0.105 nan 8.150 nan 0.000 0.421 373 V N 0.889 120.417 119.914 -0.642 0.000 2.555 373 V HA 0.868 4.989 4.120 0.003 0.000 0.302 373 V C -1.650 174.039 176.094 -0.675 0.000 1.038 373 V CA -0.706 61.303 62.300 -0.486 0.000 0.887 373 V CB 1.159 32.777 31.823 -0.342 0.000 0.991 373 V HN 0.748 nan 8.190 nan 0.000 0.434 374 F N 4.517 124.331 119.950 -0.227 0.000 2.522 374 F HA 0.669 5.197 4.527 0.002 0.000 0.324 374 F C 0.066 175.814 175.800 -0.087 0.000 1.077 374 F CA -0.854 57.079 58.000 -0.112 0.000 0.944 374 F CB 1.920 40.930 39.000 0.017 0.000 1.175 374 F HN 0.363 nan 8.300 nan 0.000 0.468 375 K N 3.459 123.914 120.400 0.091 0.000 2.172 375 K HA 0.730 5.052 4.320 0.003 0.000 0.276 375 K C -0.927 175.608 176.600 -0.107 0.000 1.013 375 K CA -0.296 55.899 56.287 -0.153 0.000 0.913 375 K CB 0.610 33.008 32.500 -0.170 0.000 1.055 375 K HN 0.644 nan 8.250 nan 0.000 0.461 376 I N -0.702 119.740 120.570 -0.213 0.000 3.279 376 I HA 0.637 4.808 4.170 0.003 0.000 0.315 376 I C -1.300 174.704 176.117 -0.189 0.000 1.187 376 I CA -1.134 60.061 61.300 -0.175 0.000 0.953 376 I CB 2.425 40.393 38.000 -0.054 0.000 1.279 376 I HN 0.498 nan 8.210 nan 0.000 0.465 377 N N 1.870 120.481 118.700 -0.150 0.000 2.621 377 N HA 0.380 5.122 4.740 0.003 0.000 0.271 377 N C -0.302 175.134 175.510 -0.123 0.000 1.181 377 N CA -0.711 52.260 53.050 -0.132 0.000 0.805 377 N CB 1.227 39.653 38.487 -0.102 0.000 1.351 377 N HN 0.840 nan 8.380 nan 0.000 0.539 378 I N 0.139 120.584 120.570 -0.207 0.000 3.684 378 I HA 0.153 4.325 4.170 0.003 0.000 0.304 378 I C 0.481 176.505 176.117 -0.155 0.000 1.278 378 I CA -0.024 61.089 61.300 -0.311 0.000 1.272 378 I CB 0.217 37.714 38.000 -0.839 0.000 1.029 378 I HN 0.070 nan 8.210 nan 0.000 0.458 379 V N 1.767 121.621 119.914 -0.099 0.000 2.307 379 V HA -0.010 4.112 4.120 0.003 0.000 0.245 379 V C -1.182 174.909 176.094 -0.005 0.000 1.045 379 V CA 1.155 63.428 62.300 -0.044 0.000 1.024 379 V CB -1.745 30.056 31.823 -0.036 0.000 0.651 379 V HN 0.406 nan 8.190 nan 0.000 0.449 380 P HA 0.103 nan 4.420 nan 0.000 0.271 380 P C 0.431 177.753 177.300 0.038 0.000 1.220 380 P CA 0.263 63.372 63.100 0.015 0.000 0.768 380 P CB 0.377 32.082 31.700 0.007 0.000 0.848 381 K N 1.889 122.314 120.400 0.042 0.000 2.280 381 K HA -0.085 4.236 4.320 0.003 0.000 0.202 381 K C 1.470 178.102 176.600 0.053 0.000 1.047 381 K CA 1.292 57.612 56.287 0.054 0.000 0.942 381 K CB -0.380 32.152 32.500 0.054 0.000 0.739 381 K HN 0.383 nan 8.250 nan 0.000 0.457 382 V N -1.198 118.742 119.914 0.044 0.000 3.141 382 V HA -0.079 4.043 4.120 0.003 0.000 0.265 382 V C 1.093 177.221 176.094 0.057 0.000 1.126 382 V CA 1.342 63.667 62.300 0.042 0.000 1.141 382 V CB -0.346 31.494 31.823 0.028 0.000 0.743 382 V HN 0.179 nan 8.190 nan 0.000 0.492 383 N N -1.105 117.638 118.700 0.071 0.000 2.499 383 N HA 0.220 4.962 4.740 0.003 0.000 0.182 383 N C -0.227 175.401 175.510 0.197 0.000 1.034 383 N CA 0.633 53.751 53.050 0.113 0.000 0.882 383 N CB 0.508 39.039 38.487 0.074 0.000 1.125 383 N HN 0.725 nan 8.380 nan 0.000 0.436 384 Y N -0.134 120.128 120.300 -0.062 0.000 2.521 384 Y HA 0.402 4.954 4.550 0.003 0.000 0.332 384 Y C -1.211 174.615 175.900 -0.123 0.000 1.121 384 Y CA -0.879 57.113 58.100 -0.179 0.000 1.037 384 Y CB 1.333 39.556 38.460 -0.394 0.000 1.330 384 Y HN -0.034 nan 8.280 nan 0.000 0.452 385 T N 2.152 116.518 114.554 -0.315 0.000 2.901 385 T HA 0.437 4.789 4.350 0.003 0.000 0.293 385 T C 0.757 175.254 174.700 -0.338 0.000 1.084 385 T CA -0.762 61.239 62.100 -0.166 0.000 1.008 385 T CB 1.459 70.320 68.868 -0.012 0.000 1.170 385 T HN 0.662 nan 8.240 nan 0.000 0.509 386 I N -0.087 120.289 120.570 -0.323 0.000 2.208 386 I HA -0.171 4.000 4.170 0.003 0.000 0.245 386 I C 1.789 177.591 176.117 -0.524 0.000 1.097 386 I CA 1.680 62.689 61.300 -0.484 0.000 1.363 386 I CB -0.348 37.204 38.000 -0.746 0.000 1.051 386 I HN 0.688 nan 8.210 nan 0.000 0.413 387 Y N -0.157 120.115 120.300 -0.047 0.000 2.314 387 Y HA -0.080 4.471 4.550 0.003 0.000 0.294 387 Y C 1.822 177.696 175.900 -0.044 0.000 1.119 387 Y CA 0.610 58.700 58.100 -0.016 0.000 1.179 387 Y CB -0.235 38.225 38.460 0.000 0.000 1.025 387 Y HN 0.137 nan 8.280 nan 0.000 0.541 388 D N -1.388 119.007 120.400 -0.009 0.000 2.469 388 D HA 0.229 4.871 4.640 0.003 0.000 0.213 388 D C 1.541 177.696 176.300 -0.242 0.000 1.135 388 D CA 0.889 54.859 54.000 -0.051 0.000 0.834 388 D CB 0.632 41.438 40.800 0.009 0.000 1.009 388 D HN 0.321 nan 8.370 nan 0.000 0.507 389 G N 1.661 110.069 108.800 -0.653 0.000 2.583 389 G HA2 -0.386 3.575 3.960 0.003 0.000 0.292 389 G HA3 -0.386 3.575 3.960 0.003 0.000 0.292 389 G C 0.693 175.054 174.900 -0.899 0.000 1.203 389 G CA 0.299 44.590 45.100 -1.349 0.000 0.987 389 G HN 0.213 nan 8.290 nan 0.000 0.554 390 F N 1.912 121.761 119.950 -0.168 0.000 2.512 390 F HA 0.210 4.739 4.527 0.002 0.000 0.296 390 F C 1.891 177.734 175.800 0.071 0.000 1.110 390 F CA 0.876 58.927 58.000 0.085 0.000 1.446 390 F CB -0.003 39.158 39.000 0.268 0.000 1.092 390 F HN 0.141 nan 8.300 nan 0.000 0.554 391 N N 2.251 121.091 118.700 0.234 0.000 3.245 391 N HA 0.114 4.855 4.740 0.003 0.000 0.296 391 N C -0.411 175.157 175.510 0.097 0.000 1.254 391 N CA 0.111 53.270 53.050 0.182 0.000 1.190 391 N CB -0.193 38.418 38.487 0.208 0.000 1.460 391 N HN 0.191 nan 8.380 nan 0.000 0.538 392 L N 1.634 122.909 121.223 0.086 0.000 2.584 392 L HA -0.015 4.326 4.340 0.003 0.000 0.272 392 L C 1.460 178.357 176.870 0.045 0.000 1.195 392 L CA -0.072 54.801 54.840 0.055 0.000 0.920 392 L CB -0.007 42.087 42.059 0.058 0.000 1.173 392 L HN 0.258 nan 8.230 nan 0.000 0.489 393 R N 3.946 124.467 120.500 0.036 0.000 2.734 393 R HA 0.059 4.401 4.340 0.003 0.000 0.266 393 R C 0.163 176.473 176.300 0.017 0.000 1.044 393 R CA -0.500 55.614 56.100 0.023 0.000 1.128 393 R CB 0.121 30.431 30.300 0.016 0.000 1.010 393 R HN 0.720 nan 8.270 nan 0.000 0.461 394 N N -0.591 118.114 118.700 0.010 0.000 2.725 394 N HA -0.187 4.555 4.740 0.003 0.000 0.249 394 N C -0.770 174.747 175.510 0.012 0.000 1.103 394 N CA 1.835 54.889 53.050 0.007 0.000 0.707 394 N CB -1.353 37.136 38.487 0.003 0.000 1.043 394 N HN 0.958 nan 8.380 nan 0.000 0.553 395 T N -3.846 110.719 114.554 0.017 0.000 2.778 395 T HA 0.383 4.735 4.350 0.003 0.000 0.293 395 T C 1.129 175.842 174.700 0.022 0.000 1.144 395 T CA -0.385 61.728 62.100 0.021 0.000 1.010 395 T CB 1.146 70.033 68.868 0.031 0.000 1.325 395 T HN 0.023 nan 8.240 nan 0.000 0.515 396 N N 0.430 119.144 118.700 0.023 0.000 2.550 396 N HA -0.028 4.714 4.740 0.003 0.000 0.186 396 N C 1.286 176.816 175.510 0.034 0.000 1.110 396 N CA 0.551 53.614 53.050 0.022 0.000 0.912 396 N CB -0.440 38.058 38.487 0.019 0.000 0.968 396 N HN 0.681 nan 8.380 nan 0.000 0.448 397 L N -0.339 120.912 121.223 0.048 0.000 2.592 397 L HA 0.299 4.640 4.340 0.003 0.000 0.227 397 L C 2.389 179.304 176.870 0.075 0.000 1.127 397 L CA 0.112 54.997 54.840 0.075 0.000 0.884 397 L CB -0.111 42.008 42.059 0.100 0.000 1.065 397 L HN 0.093 nan 8.230 nan 0.000 0.457 398 A N 0.863 123.709 122.820 0.044 0.000 1.898 398 A HA 0.144 4.465 4.320 0.003 0.000 0.216 398 A C 1.454 179.033 177.584 -0.008 0.000 1.181 398 A CA 1.297 53.350 52.037 0.027 0.000 0.620 398 A CB -0.262 18.746 19.000 0.013 0.000 0.819 398 A HN 0.335 nan 8.150 nan 0.000 0.442 399 A N -1.881 120.924 122.820 -0.026 0.000 2.269 399 A HA 0.530 4.852 4.320 0.003 0.000 0.319 399 A C 0.518 178.037 177.584 -0.109 0.000 1.110 399 A CA -0.006 51.979 52.037 -0.087 0.000 0.847 399 A CB -0.123 18.838 19.000 -0.065 0.000 1.161 399 A HN 0.639 nan 8.150 nan 0.000 0.497 400 N N -0.875 117.674 118.700 -0.253 0.000 2.693 400 N HA -0.231 4.510 4.740 0.003 0.000 0.249 400 N C -0.703 174.772 175.510 -0.059 0.000 1.119 400 N CA 0.814 53.721 53.050 -0.238 0.000 0.717 400 N CB -1.562 36.915 38.487 -0.017 0.000 1.071 400 N HN 0.814 nan 8.380 nan 0.000 0.555 401 F N -2.940 117.097 119.950 0.145 0.000 3.093 401 F HA -0.289 4.239 4.527 0.003 0.000 0.287 401 F C 1.245 177.200 175.800 0.260 0.000 0.882 401 F CA 0.503 58.628 58.000 0.209 0.000 1.063 401 F CB -2.143 36.977 39.000 0.200 0.000 1.097 401 F HN 0.279 nan 8.300 nan 0.000 0.604 402 N N 0.637 119.493 118.700 0.260 0.000 2.272 402 N HA -0.108 4.634 4.740 0.003 0.000 0.185 402 N C 2.172 177.779 175.510 0.162 0.000 1.014 402 N CA 1.372 54.529 53.050 0.179 0.000 0.870 402 N CB -0.488 38.057 38.487 0.097 0.000 0.975 402 N HN 0.631 nan 8.380 nan 0.000 0.433 403 G N 0.183 109.117 108.800 0.224 0.000 2.443 403 G HA2 -0.202 3.760 3.960 0.003 0.000 0.219 403 G HA3 -0.202 3.760 3.960 0.003 0.000 0.219 403 G C 1.341 176.380 174.900 0.231 0.000 1.131 403 G CA 0.284 45.536 45.100 0.253 0.000 0.775 403 G HN 0.372 nan 8.290 nan 0.000 0.547 404 Q N -0.235 119.723 119.800 0.262 0.000 2.392 404 Q HA 0.072 4.413 4.340 0.003 0.000 0.203 404 Q C 0.496 176.387 176.000 -0.183 0.000 0.917 404 Q CA -0.399 55.481 55.803 0.128 0.000 0.939 404 Q CB 0.240 29.212 28.738 0.390 0.000 1.063 404 Q HN 0.268 nan 8.270 nan 0.000 0.516 405 N N 1.609 120.192 118.700 -0.195 0.000 2.399 405 N HA -0.038 4.704 4.740 0.003 0.000 0.259 405 N C 0.775 175.953 175.510 -0.554 0.000 1.160 405 N CA 0.354 53.009 53.050 -0.657 0.000 0.946 405 N CB 1.136 39.385 38.487 -0.397 0.000 1.156 405 N HN 0.149 nan 8.380 nan 0.000 0.489 406 T N 0.520 114.593 114.554 -0.801 0.000 3.051 406 T HA -0.045 4.307 4.350 0.003 0.000 0.269 406 T C 1.101 175.593 174.700 -0.346 0.000 1.127 406 T CA 1.049 62.712 62.100 -0.728 0.000 1.107 406 T CB 0.047 68.284 68.868 -1.052 0.000 0.898 406 T HN 0.525 nan 8.240 nan 0.000 0.517 407 E N 0.334 120.334 120.200 -0.333 0.000 2.190 407 E HA 0.191 4.543 4.350 0.003 0.000 0.191 407 E C 1.971 178.491 176.600 -0.132 0.000 0.978 407 E CA 0.546 56.827 56.400 -0.198 0.000 0.839 407 E CB -0.004 29.576 29.700 -0.201 0.000 0.787 407 E HN 0.543 nan 8.360 nan 0.000 0.473 408 I N 0.932 121.417 120.570 -0.142 0.000 2.339 408 I HA -0.115 4.057 4.170 0.003 0.000 0.245 408 I C 1.406 177.502 176.117 -0.035 0.000 1.096 408 I CA 0.538 61.795 61.300 -0.072 0.000 1.408 408 I CB 0.111 38.078 38.000 -0.054 0.000 1.092 408 I HN -0.037 nan 8.210 nan 0.000 0.423 409 N N 1.890 120.577 118.700 -0.022 0.000 2.994 409 N HA -0.019 4.722 4.740 0.003 0.000 0.306 409 N C 0.950 176.503 175.510 0.070 0.000 1.348 409 N CA -0.110 52.961 53.050 0.036 0.000 1.109 409 N CB -0.476 38.068 38.487 0.096 0.000 1.415 409 N HN 0.278 nan 8.380 nan 0.000 0.529 410 N N 0.790 119.501 118.700 0.019 0.000 2.364 410 N HA -0.219 4.522 4.740 0.003 0.000 0.183 410 N C 1.437 176.953 175.510 0.010 0.000 1.022 410 N CA 0.988 54.055 53.050 0.028 0.000 0.883 410 N CB -0.331 38.150 38.487 -0.010 0.000 0.965 410 N HN 0.590 nan 8.380 nan 0.000 0.438 411 M N -1.164 118.419 119.600 -0.028 0.000 2.549 411 M HA 0.110 4.592 4.480 0.003 0.000 0.260 411 M C 0.354 176.570 176.300 -0.139 0.000 1.076 411 M CA 1.320 56.585 55.300 -0.059 0.000 1.090 411 M CB -0.422 32.152 32.600 -0.044 0.000 1.418 411 M HN -0.108 nan 8.290 nan 0.000 0.486 412 N N -0.464 118.074 118.700 -0.270 0.000 2.280 412 N HA 0.260 5.002 4.740 0.003 0.000 0.192 412 N C -1.236 173.661 175.510 -1.023 0.000 1.109 412 N CA 0.071 52.749 53.050 -0.620 0.000 0.855 412 N CB 0.488 38.485 38.487 -0.817 0.000 0.974 412 N HN 0.216 nan 8.380 nan 0.000 0.482 413 F N -0.797 119.036 119.950 -0.196 0.000 2.561 413 F HA 0.398 4.926 4.527 0.003 0.000 0.313 413 F C -0.363 175.411 175.800 -0.044 0.000 1.126 413 F CA -0.934 56.938 58.000 -0.214 0.000 0.918 413 F CB 2.000 40.657 39.000 -0.571 0.000 1.199 413 F HN -0.344 nan 8.300 nan 0.000 0.444 414 T N 2.653 117.344 114.554 0.228 0.000 2.833 414 T HA 0.231 4.583 4.350 0.003 0.000 0.297 414 T C -0.483 174.356 174.700 0.232 0.000 1.015 414 T CA -0.844 61.358 62.100 0.171 0.000 0.963 414 T CB 1.004 69.904 68.868 0.053 0.000 0.955 414 T HN 0.479 nan 8.240 nan 0.000 0.449 415 K N 3.925 124.444 120.400 0.200 0.000 2.379 415 K HA 0.272 4.594 4.320 0.003 0.000 0.284 415 K C 0.502 176.986 176.600 -0.194 0.000 1.044 415 K CA -0.226 55.982 56.287 -0.132 0.000 0.974 415 K CB 0.343 32.722 32.500 -0.201 0.000 0.962 415 K HN 0.553 nan 8.250 nan 0.000 0.474 416 L N 3.187 124.216 121.223 -0.324 0.000 2.357 416 L HA 0.206 4.548 4.340 0.003 0.000 0.211 416 L C 0.586 177.286 176.870 -0.283 0.000 1.075 416 L CA 0.215 54.892 54.840 -0.272 0.000 0.830 416 L CB 0.142 41.946 42.059 -0.425 0.000 0.996 416 L HN 0.579 nan 8.230 nan 0.000 0.467 417 K N -0.089 120.036 120.400 -0.458 0.000 2.557 417 K HA 0.290 4.611 4.320 0.003 0.000 0.261 417 K C -1.477 174.680 176.600 -0.739 0.000 0.932 417 K CA -0.616 55.388 56.287 -0.473 0.000 0.829 417 K CB 1.961 34.232 32.500 -0.383 0.000 1.358 417 K HN -0.179 nan 8.250 nan 0.000 0.430 418 N N 2.917 121.284 118.700 -0.556 0.000 2.430 418 N HA 0.343 5.085 4.740 0.003 0.000 0.292 418 N C -0.250 174.978 175.510 -0.469 0.000 1.051 418 N CA -0.238 52.514 53.050 -0.497 0.000 0.917 418 N CB 0.805 39.145 38.487 -0.244 0.000 1.164 418 N HN 0.427 nan 8.380 nan 0.000 0.484 419 F N -0.498 119.406 119.950 -0.077 0.000 2.653 419 F HA 0.158 4.686 4.527 0.003 0.000 0.288 419 F C 1.325 177.073 175.800 -0.087 0.000 1.121 419 F CA -0.003 57.911 58.000 -0.142 0.000 1.384 419 F CB -0.346 38.608 39.000 -0.076 0.000 1.115 419 F HN 0.171 nan 8.300 nan 0.000 0.599 420 T N 0.628 115.323 114.554 0.235 0.000 2.908 420 T HA 0.349 4.701 4.350 0.003 0.000 0.301 420 T C 1.305 176.075 174.700 0.117 0.000 1.019 420 T CA 1.195 63.440 62.100 0.242 0.000 1.152 420 T CB 0.241 69.187 68.868 0.130 0.000 0.966 420 T HN 0.628 nan 8.240 nan 0.000 0.540 421 G N 2.342 111.233 108.800 0.151 0.000 2.176 421 G HA2 -0.236 3.725 3.960 0.003 0.000 0.253 421 G HA3 -0.236 3.725 3.960 0.003 0.000 0.253 421 G C 0.721 175.641 174.900 0.033 0.000 0.979 421 G CA 0.238 45.376 45.100 0.063 0.000 0.641 421 G HN 0.669 nan 8.290 nan 0.000 0.530 422 L N -0.385 120.823 121.223 -0.025 0.000 2.554 422 L HA 0.415 4.757 4.340 0.003 0.000 0.225 422 L C 1.490 178.259 176.870 -0.169 0.000 1.104 422 L CA -0.426 54.336 54.840 -0.129 0.000 0.866 422 L CB -0.116 41.828 42.059 -0.192 0.000 1.047 422 L HN 0.173 nan 8.230 nan 0.000 0.468 423 F N 0.000 119.930 119.950 -0.034 0.000 2.286 423 F HA 0.000 4.529 4.527 0.003 0.000 0.279 423 F CA 0.000 57.973 58.000 -0.044 0.000 1.383 423 F CB 0.000 38.941 39.000 -0.098 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574