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 3gr7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTMLFSPYT IRGLTLKNRI VMSPMCMYSC DTKDGAVRTW HKIHYPARAV DATA SEQUENCE GQVGLIIVEA TGVTPQGRIS ERDLGIWSDD HIAGLRELVG LVKEHGAAIG DATA SEQUENCE IQLAHAGRKS QVPGEIIAPS AVPFDDSSPT PKEMTKADIE ETVQAFQNGA DATA SEQUENCE RRAKEAGFDV IEIHAAHGYL INEFLSPLSN RRQDEYGGSP ENRYRFLGEV DATA SEQUENCE IDAVREVWDG PLFVRISASD YHPDGLTAKD YVPYAKRMKE QGVDLVDVSS DATA SEQUENCE GAIVPARMNV YPGYQVPFAE LIRREADIPT GAVGLITSGW QAEEILQNGR DATA SEQUENCE ADLVFLGREL LRNPYWPYAA ARELGAKISA PVQYERGWRF 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 N N 2.433 121.139 118.700 0.010 0.000 2.609 2 N HA 0.335 5.034 4.740 -0.068 0.000 0.234 2 N C -0.890 174.642 175.510 0.037 0.000 1.001 2 N CA 0.223 53.287 53.050 0.023 0.000 0.926 2 N CB 1.209 39.706 38.487 0.017 0.000 1.130 2 N HN 0.430 nan 8.380 nan 0.000 0.510 3 T N -1.360 113.238 114.554 0.073 0.000 2.881 3 T HA 0.292 4.601 4.350 -0.068 0.000 0.278 3 T C 1.396 176.132 174.700 0.059 0.000 0.982 3 T CA -0.622 61.519 62.100 0.068 0.000 0.989 3 T CB 1.423 70.369 68.868 0.130 0.000 1.058 3 T HN 0.313 nan 8.240 nan 0.000 0.529 4 M N 0.380 119.985 119.600 0.009 0.000 2.394 4 M HA 0.156 4.595 4.480 -0.068 0.000 0.266 4 M C 1.815 178.093 176.300 -0.037 0.000 1.098 4 M CA 0.655 55.954 55.300 -0.002 0.000 1.149 4 M CB -0.364 32.222 32.600 -0.024 0.000 1.369 4 M HN 0.664 nan 8.290 nan 0.000 0.450 5 L N 0.190 121.346 121.223 -0.112 0.000 2.081 5 L HA -0.123 4.176 4.340 -0.068 0.000 0.212 5 L C 0.690 177.305 176.870 -0.425 0.000 1.080 5 L CA 2.004 56.661 54.840 -0.304 0.000 0.754 5 L CB -0.484 41.294 42.059 -0.468 0.000 0.893 5 L HN 0.298 nan 8.230 nan 0.000 0.433 6 F N -0.758 119.216 119.950 0.041 0.000 2.750 6 F HA 0.322 4.806 4.527 -0.071 0.000 0.297 6 F C 1.016 176.843 175.800 0.043 0.000 1.138 6 F CA -0.244 57.783 58.000 0.045 0.000 1.346 6 F CB -0.565 38.447 39.000 0.020 0.000 0.965 6 F HN 0.052 nan 8.300 nan 0.000 0.514 7 S N -0.173 115.613 115.700 0.144 0.000 2.541 7 S HA 0.611 5.040 4.470 -0.068 0.000 0.283 7 S C -2.783 171.897 174.600 0.134 0.000 1.196 7 S CA -1.771 56.503 58.200 0.123 0.000 1.062 7 S CB 1.774 65.029 63.200 0.093 0.000 1.009 7 S HN -0.167 nan 8.310 nan 0.000 0.502 8 P HA 0.215 nan 4.420 nan 0.000 0.269 8 P C -1.356 176.071 177.300 0.211 0.000 1.217 8 P CA -0.015 63.171 63.100 0.144 0.000 0.783 8 P CB 0.089 31.847 31.700 0.097 0.000 0.898 9 Y N 0.019 120.354 120.300 0.058 0.000 2.433 9 Y HA 0.400 4.908 4.550 -0.070 0.000 0.337 9 Y C -1.035 174.905 175.900 0.067 0.000 1.026 9 Y CA -0.330 57.806 58.100 0.060 0.000 1.037 9 Y CB 1.407 39.907 38.460 0.067 0.000 1.245 9 Y HN 0.177 nan 8.280 nan 0.000 0.443 10 T N 7.447 121.724 114.554 -0.461 0.000 2.779 10 T HA 0.623 4.932 4.350 -0.068 0.000 0.280 10 T C -0.646 173.820 174.700 -0.390 0.000 0.987 10 T CA -0.408 61.517 62.100 -0.290 0.000 0.966 10 T CB 0.514 69.278 68.868 -0.173 0.000 0.933 10 T HN 0.456 nan 8.240 nan 0.000 0.442 11 I N 3.155 123.644 120.570 -0.135 0.000 2.439 11 I HA 0.416 4.545 4.170 -0.068 0.000 0.283 11 I C 0.461 176.580 176.117 0.004 0.000 1.023 11 I CA -0.903 60.380 61.300 -0.028 0.000 1.100 11 I CB 1.207 39.312 38.000 0.174 0.000 1.238 11 I HN 0.593 nan 8.210 nan 0.000 0.445 12 R N 4.367 124.854 120.500 -0.022 0.000 3.322 12 R HA -0.233 4.066 4.340 -0.068 0.000 0.253 12 R C 1.047 177.320 176.300 -0.044 0.000 0.987 12 R CA 0.643 56.723 56.100 -0.033 0.000 0.666 12 R CB -1.625 28.655 30.300 -0.033 0.000 1.072 12 R HN 1.220 nan 8.270 nan 0.000 0.447 13 G N -0.589 108.184 108.800 -0.045 0.000 2.234 13 G HA2 -0.351 3.568 3.960 -0.068 0.000 0.260 13 G HA3 -0.351 3.568 3.960 -0.068 0.000 0.260 13 G C 0.045 174.930 174.900 -0.024 0.000 0.987 13 G CA 0.248 45.324 45.100 -0.040 0.000 0.625 13 G HN 0.348 nan 8.290 nan 0.000 0.532 14 L N 2.913 124.130 121.223 -0.010 0.000 2.325 14 L HA 0.666 4.965 4.340 -0.068 0.000 0.284 14 L C 0.231 177.115 176.870 0.024 0.000 1.089 14 L CA 0.132 54.983 54.840 0.018 0.000 0.836 14 L CB 0.911 42.999 42.059 0.048 0.000 1.184 14 L HN 0.075 nan 8.230 nan 0.000 0.444 15 T N 6.850 121.419 114.554 0.025 0.000 2.733 15 T HA 0.448 4.757 4.350 -0.068 0.000 0.294 15 T C 0.040 174.783 174.700 0.073 0.000 0.956 15 T CA -0.328 61.794 62.100 0.036 0.000 0.987 15 T CB 0.293 69.174 68.868 0.022 0.000 0.920 15 T HN 0.418 nan 8.240 nan 0.000 0.470 16 L N 4.219 125.512 121.223 0.117 0.000 2.326 16 L HA 0.359 4.658 4.340 -0.068 0.000 0.278 16 L C 1.856 178.805 176.870 0.132 0.000 1.092 16 L CA -0.732 54.189 54.840 0.136 0.000 0.810 16 L CB 0.901 43.071 42.059 0.186 0.000 1.153 16 L HN 0.718 nan 8.230 nan 0.000 0.439 17 K N 1.469 121.940 120.400 0.118 0.000 2.280 17 K HA -0.096 4.183 4.320 -0.068 0.000 0.202 17 K C 0.199 176.894 176.600 0.158 0.000 1.047 17 K CA 1.103 57.464 56.287 0.124 0.000 0.942 17 K CB -0.091 32.479 32.500 0.117 0.000 0.739 17 K HN 0.815 nan 8.250 nan 0.000 0.457 18 N N -1.407 117.388 118.700 0.158 0.000 3.364 18 N HA 0.214 4.913 4.740 -0.068 0.000 0.294 18 N C -0.533 175.030 175.510 0.088 0.000 1.562 18 N CA -1.130 52.004 53.050 0.141 0.000 0.862 18 N CB 0.625 39.227 38.487 0.192 0.000 1.691 18 N HN -0.234 nan 8.380 nan 0.000 0.572 19 R N -0.298 120.205 120.500 0.005 0.000 2.359 19 R HA 0.407 4.706 4.340 -0.068 0.000 0.231 19 R C -0.185 176.096 176.300 -0.032 0.000 0.913 19 R CA -0.156 55.925 56.100 -0.033 0.000 1.075 19 R CB -0.822 29.425 30.300 -0.087 0.000 1.087 19 R HN 0.621 nan 8.270 nan 0.000 0.515 20 I N 1.537 122.107 120.570 0.001 0.000 2.352 20 I HA 0.138 4.267 4.170 -0.068 0.000 0.290 20 I C -0.109 175.986 176.117 -0.037 0.000 1.036 20 I CA -0.515 60.800 61.300 0.025 0.000 1.336 20 I CB 1.365 39.459 38.000 0.157 0.000 1.407 20 I HN -0.366 nan 8.210 nan 0.000 0.497 21 V N 7.215 127.027 119.914 -0.170 0.000 2.495 21 V HA 0.325 4.404 4.120 -0.068 0.000 0.298 21 V C 0.051 175.986 176.094 -0.265 0.000 1.031 21 V CA -0.724 61.369 62.300 -0.345 0.000 0.871 21 V CB 1.946 33.191 31.823 -0.963 0.000 0.988 21 V HN 0.723 nan 8.190 nan 0.000 0.432 22 M N 3.853 123.372 119.600 -0.135 0.000 2.156 22 M HA 0.296 4.735 4.480 -0.068 0.000 0.345 22 M C 0.471 176.776 176.300 0.010 0.000 1.398 22 M CA 0.298 55.584 55.300 -0.023 0.000 1.148 22 M CB 0.661 33.301 32.600 0.068 0.000 1.663 22 M HN 0.782 nan 8.290 nan 0.000 0.464 23 S N 6.987 122.738 115.700 0.085 0.000 2.560 23 S HA 0.284 4.713 4.470 -0.068 0.000 0.284 23 S C -2.242 172.490 174.600 0.220 0.000 1.327 23 S CA -1.133 57.210 58.200 0.238 0.000 1.055 23 S CB 0.400 63.772 63.200 0.286 0.000 0.868 23 S HN 0.549 nan 8.310 nan 0.000 0.506 24 P HA 0.078 nan 4.420 nan 0.000 0.262 24 P C -1.021 176.402 177.300 0.204 0.000 1.199 24 P CA 0.473 63.692 63.100 0.198 0.000 0.763 24 P CB 0.075 31.852 31.700 0.128 0.000 0.790 25 M N 3.156 122.892 119.600 0.226 0.000 2.165 25 M HA 0.213 4.652 4.480 -0.068 0.000 0.283 25 M C -0.372 175.992 176.300 0.106 0.000 0.978 25 M CA -0.591 54.815 55.300 0.176 0.000 0.948 25 M CB 1.836 34.547 32.600 0.185 0.000 1.599 25 M HN 0.240 nan 8.290 nan 0.000 0.450 26 C N 3.981 123.275 119.300 -0.010 0.000 2.596 26 C HA 0.068 4.487 4.460 -0.068 0.000 0.414 26 C C 1.720 176.517 174.990 -0.321 0.000 1.396 26 C CA -0.010 58.836 59.018 -0.287 0.000 1.698 26 C CB -0.033 27.314 27.740 -0.655 0.000 2.572 26 C HN 0.846 nan 8.230 nan 0.000 0.604 27 M N 1.563 120.991 119.600 -0.286 0.000 2.367 27 M HA 0.128 4.567 4.480 -0.068 0.000 0.256 27 M C 0.334 176.541 176.300 -0.154 0.000 1.091 27 M CA 0.215 55.403 55.300 -0.187 0.000 1.049 27 M CB -0.498 32.029 32.600 -0.123 0.000 1.406 27 M HN 0.827 nan 8.290 nan 0.000 0.498 28 Y N -0.093 120.183 120.300 -0.041 0.000 3.108 28 Y HA -0.259 4.251 4.550 -0.068 0.000 0.208 28 Y C 0.901 176.720 175.900 -0.135 0.000 1.245 28 Y CA 0.562 58.626 58.100 -0.060 0.000 1.171 28 Y CB -2.974 35.439 38.460 -0.079 0.000 1.331 28 Y HN 0.138 nan 8.280 nan 0.000 0.534 29 S N -1.864 113.817 115.700 -0.032 0.000 2.650 29 S HA 0.122 4.551 4.470 -0.068 0.000 0.240 29 S C 0.417 175.062 174.600 0.075 0.000 1.007 29 S CA -0.027 58.064 58.200 -0.181 0.000 0.984 29 S CB 0.591 63.386 63.200 -0.675 0.000 0.910 29 S HN 0.610 nan 8.310 nan 0.000 0.509 30 C N 4.987 124.395 119.300 0.180 0.000 2.262 30 C HA 0.178 4.597 4.460 -0.068 0.000 0.413 30 C C 1.645 176.701 174.990 0.109 0.000 1.019 30 C CA -0.909 58.221 59.018 0.187 0.000 1.320 30 C CB -1.669 26.154 27.740 0.139 0.000 1.657 30 C HN 0.606 nan 8.230 nan 0.000 0.510 31 D N 2.272 122.723 120.400 0.085 0.000 2.264 31 D HA -0.162 4.437 4.640 -0.068 0.000 0.208 31 D C 1.514 177.850 176.300 0.060 0.000 0.966 31 D CA 1.639 55.670 54.000 0.052 0.000 0.864 31 D CB -0.390 40.431 40.800 0.035 0.000 0.933 31 D HN 0.671 nan 8.370 nan 0.000 0.499 32 T N -1.912 112.688 114.554 0.077 0.000 3.088 32 T HA 0.030 4.339 4.350 -0.068 0.000 0.259 32 T C 0.944 175.696 174.700 0.087 0.000 1.122 32 T CA -0.095 62.049 62.100 0.074 0.000 1.095 32 T CB -0.276 68.636 68.868 0.074 0.000 0.930 32 T HN 0.189 nan 8.240 nan 0.000 0.508 33 K N 1.435 121.895 120.400 0.100 0.000 3.069 33 K HA -0.153 4.126 4.320 -0.068 0.000 0.267 33 K C -0.512 176.196 176.600 0.179 0.000 1.082 33 K CA 1.025 57.385 56.287 0.121 0.000 0.782 33 K CB -1.642 30.911 32.500 0.089 0.000 1.230 33 K HN 0.747 nan 8.250 nan 0.000 0.488 34 D N -1.169 119.346 120.400 0.191 0.000 2.563 34 D HA 0.199 4.798 4.640 -0.068 0.000 0.237 34 D C 0.954 177.396 176.300 0.236 0.000 1.282 34 D CA 0.358 54.527 54.000 0.281 0.000 0.816 34 D CB 0.322 41.230 40.800 0.179 0.000 1.066 34 D HN 0.290 nan 8.370 nan 0.000 0.501 35 G N 0.018 108.880 108.800 0.104 0.000 2.168 35 G HA2 -0.170 3.749 3.960 -0.068 0.000 0.263 35 G HA3 -0.170 3.749 3.960 -0.068 0.000 0.263 35 G C 0.538 175.294 174.900 -0.241 0.000 0.977 35 G CA 0.138 45.099 45.100 -0.232 0.000 0.659 35 G HN 0.872 nan 8.290 nan 0.000 0.533 36 A N -0.129 122.685 122.820 -0.009 0.000 2.388 36 A HA 0.694 4.973 4.320 -0.068 0.000 0.257 36 A C 0.831 178.397 177.584 -0.030 0.000 1.095 36 A CA 0.139 52.194 52.037 0.029 0.000 0.791 36 A CB 0.962 19.997 19.000 0.058 0.000 1.029 36 A HN 1.172 nan 8.150 nan 0.000 0.489 37 V N 4.303 124.183 119.914 -0.058 0.000 2.599 37 V HA 0.119 4.198 4.120 -0.068 0.000 0.300 37 V C 0.601 176.778 176.094 0.138 0.000 1.034 37 V CA 0.253 62.512 62.300 -0.068 0.000 1.115 37 V CB -0.132 31.672 31.823 -0.031 0.000 0.934 37 V HN 0.937 nan 8.190 nan 0.000 0.485 38 R N 2.657 123.409 120.500 0.419 0.000 2.943 38 R HA 0.460 4.759 4.340 -0.068 0.000 0.246 38 R C 1.307 177.810 176.300 0.338 0.000 1.201 38 R CA -0.675 55.642 56.100 0.362 0.000 1.056 38 R CB 0.293 30.800 30.300 0.344 0.000 1.243 38 R HN 0.648 nan 8.270 nan 0.000 0.498 39 T N 1.134 115.820 114.554 0.220 0.000 2.720 39 T HA -0.175 4.134 4.350 -0.068 0.000 0.268 39 T C 1.396 176.193 174.700 0.163 0.000 1.037 39 T CA 1.515 63.713 62.100 0.164 0.000 1.144 39 T CB -0.141 68.802 68.868 0.125 0.000 0.864 39 T HN 0.551 nan 8.240 nan 0.000 0.444 40 W N 2.067 123.357 121.300 -0.016 0.000 2.317 40 W HA -0.272 4.399 4.660 0.018 0.000 0.318 40 W C 1.899 178.364 176.519 -0.091 0.000 1.227 40 W CA 1.846 59.118 57.345 -0.121 0.000 1.269 40 W CB -0.789 28.500 29.460 -0.285 0.000 1.155 40 W HN 0.526 nan 8.180 nan 0.000 0.484 41 H N 0.256 119.459 119.070 0.221 0.000 2.421 41 H HA -0.099 4.413 4.556 -0.074 0.000 0.298 41 H C 2.131 177.561 175.328 0.170 0.000 1.087 41 H CA 2.264 58.452 56.048 0.234 0.000 1.330 41 H CB -0.370 29.627 29.762 0.392 0.000 1.388 41 H HN 0.113 nan 8.280 nan 0.000 0.526 42 K N -0.017 120.508 120.400 0.208 0.000 2.439 42 K HA -0.022 4.257 4.320 -0.068 0.000 0.197 42 K C 1.004 177.611 176.600 0.012 0.000 1.041 42 K CA 0.558 56.919 56.287 0.124 0.000 0.970 42 K CB 0.444 33.006 32.500 0.104 0.000 0.773 42 K HN 0.285 nan 8.250 nan 0.000 0.479 43 I N -0.589 119.919 120.570 -0.102 0.000 3.039 43 I HA -0.081 4.048 4.170 -0.068 0.000 0.270 43 I C 2.305 178.251 176.117 -0.284 0.000 1.150 43 I CA 1.027 62.211 61.300 -0.193 0.000 1.448 43 I CB -1.125 36.730 38.000 -0.242 0.000 1.197 43 I HN 0.162 nan 8.210 nan 0.000 0.450 44 H N 1.217 119.926 119.070 -0.601 0.000 2.290 44 H HA -0.231 4.277 4.556 -0.079 0.000 0.298 44 H C 2.157 177.253 175.328 -0.386 0.000 1.087 44 H CA 2.447 58.077 56.048 -0.696 0.000 1.291 44 H CB -0.271 28.852 29.762 -1.065 0.000 1.369 44 H HN 0.184 nan 8.280 nan 0.000 0.492 45 Y N -0.326 119.865 120.300 -0.181 0.000 2.184 45 Y HA 0.056 4.557 4.550 -0.082 0.000 0.290 45 Y C -0.535 175.295 175.900 -0.116 0.000 1.129 45 Y CA 0.670 58.679 58.100 -0.152 0.000 1.144 45 Y CB -1.338 37.146 38.460 0.040 0.000 0.995 45 Y HN 0.378 nan 8.280 nan 0.000 0.513 46 P HA -0.121 nan 4.420 nan 0.000 0.222 46 P C 1.260 178.506 177.300 -0.090 0.000 1.147 46 P CA 1.862 64.943 63.100 -0.032 0.000 0.790 46 P CB -0.098 31.539 31.700 -0.105 0.000 0.780 47 A N -0.056 122.715 122.820 -0.082 0.000 1.933 47 A HA -0.205 4.074 4.320 -0.068 0.000 0.218 47 A C 2.170 179.835 177.584 0.135 0.000 1.175 47 A CA 1.590 53.638 52.037 0.019 0.000 0.628 47 A CB -0.884 18.100 19.000 -0.027 0.000 0.814 47 A HN 0.026 nan 8.150 nan 0.000 0.444 48 R N -0.195 120.339 120.500 0.057 0.000 2.148 48 R HA 0.154 4.453 4.340 -0.068 0.000 0.223 48 R C 2.265 178.640 176.300 0.125 0.000 1.088 48 R CA 1.172 57.345 56.100 0.120 0.000 0.985 48 R CB -0.752 29.583 30.300 0.060 0.000 0.880 48 R HN 0.501 nan 8.270 nan 0.000 0.451 49 A N 0.153 123.025 122.820 0.087 0.000 1.898 49 A HA -0.099 4.180 4.320 -0.068 0.000 0.216 49 A C 2.181 179.808 177.584 0.071 0.000 1.181 49 A CA 1.526 53.617 52.037 0.090 0.000 0.620 49 A CB -0.620 18.439 19.000 0.097 0.000 0.819 49 A HN 0.099 nan 8.150 nan 0.000 0.442 50 V N 0.053 119.983 119.914 0.026 0.000 2.407 50 V HA -0.167 3.912 4.120 -0.068 0.000 0.248 50 V C 2.643 178.653 176.094 -0.139 0.000 1.055 50 V CA 1.761 64.027 62.300 -0.056 0.000 1.049 50 V CB -1.362 30.436 31.823 -0.041 0.000 0.662 50 V HN 0.620 nan 8.190 nan 0.000 0.455 51 G N -1.193 107.565 108.800 -0.070 0.000 2.708 51 G HA2 -0.108 3.811 3.960 -0.068 0.000 0.210 51 G HA3 -0.108 3.811 3.960 -0.068 0.000 0.210 51 G C 0.751 175.833 174.900 0.303 0.000 1.141 51 G CA 0.476 45.595 45.100 0.031 0.000 0.788 51 G HN 0.495 nan 8.290 nan 0.000 0.531 52 Q N -1.762 118.169 119.800 0.219 0.000 2.498 52 Q HA -0.142 4.157 4.340 -0.068 0.000 0.270 52 Q C 0.251 176.414 176.000 0.272 0.000 0.936 52 Q CA 0.401 56.357 55.803 0.255 0.000 1.078 52 Q CB -2.524 26.437 28.738 0.371 0.000 1.322 52 Q HN 0.355 nan 8.270 nan 0.000 0.582 53 V N 0.220 120.273 119.914 0.230 0.000 2.572 53 V HA 0.281 4.360 4.120 -0.068 0.000 0.291 53 V C 1.925 178.108 176.094 0.148 0.000 1.039 53 V CA 1.205 63.626 62.300 0.201 0.000 1.055 53 V CB 1.375 33.296 31.823 0.162 0.000 0.969 53 V HN 0.489 nan 8.190 nan 0.000 0.482 54 G N 4.362 113.243 108.800 0.134 0.000 2.394 54 G HA2 -0.005 3.914 3.960 -0.068 0.000 0.215 54 G HA3 -0.005 3.914 3.960 -0.068 0.000 0.215 54 G C 0.203 175.150 174.900 0.078 0.000 1.165 54 G CA 0.586 45.752 45.100 0.111 0.000 0.784 54 G HN 0.497 nan 8.290 nan 0.000 0.535 55 L N 0.105 121.353 121.223 0.043 0.000 2.438 55 L HA 0.625 4.924 4.340 -0.068 0.000 0.270 55 L C -1.331 175.532 176.870 -0.011 0.000 0.972 55 L CA -0.916 53.933 54.840 0.015 0.000 0.831 55 L CB 2.028 44.091 42.059 0.007 0.000 1.273 55 L HN 0.021 nan 8.230 nan 0.000 0.405 56 I N 6.411 126.992 120.570 0.018 0.000 2.354 56 I HA 0.371 4.500 4.170 -0.068 0.000 0.286 56 I C -0.545 175.585 176.117 0.023 0.000 1.007 56 I CA -0.545 60.783 61.300 0.046 0.000 1.167 56 I CB 1.339 39.398 38.000 0.098 0.000 1.320 56 I HN 0.406 nan 8.210 nan 0.000 0.458 57 I N 7.321 127.908 120.570 0.028 0.000 2.301 57 I HA 0.193 4.322 4.170 -0.068 0.000 0.292 57 I C 0.463 176.599 176.117 0.032 0.000 1.046 57 I CA -0.456 60.852 61.300 0.013 0.000 1.282 57 I CB 1.041 39.076 38.000 0.059 0.000 1.409 57 I HN 0.163 nan 8.210 nan 0.000 0.484 58 V N 7.024 126.872 119.914 -0.110 0.000 2.763 58 V HA -0.041 4.038 4.120 -0.068 0.000 0.306 58 V C 1.112 177.202 176.094 -0.006 0.000 1.059 58 V CA -0.513 61.657 62.300 -0.216 0.000 1.138 58 V CB 0.261 31.888 31.823 -0.326 0.000 0.940 58 V HN 0.861 nan 8.190 nan 0.000 0.489 59 E N 3.732 124.036 120.200 0.173 0.000 2.485 59 E HA 0.147 4.456 4.350 -0.068 0.000 0.266 59 E C 0.294 176.910 176.600 0.027 0.000 1.137 59 E CA -0.133 56.352 56.400 0.143 0.000 1.010 59 E CB 0.400 30.206 29.700 0.176 0.000 0.986 59 E HN 0.819 nan 8.360 nan 0.000 0.460 60 A N 2.375 125.222 122.820 0.045 0.000 2.563 60 A HA 0.050 4.329 4.320 -0.068 0.000 0.256 60 A C -0.120 177.428 177.584 -0.060 0.000 1.056 60 A CA 0.427 52.484 52.037 0.034 0.000 0.775 60 A CB -0.376 18.680 19.000 0.093 0.000 0.973 60 A HN 0.513 nan 8.150 nan 0.000 0.516 61 T N 3.101 117.594 114.554 -0.102 0.000 2.788 61 T HA 0.505 4.814 4.350 -0.068 0.000 0.296 61 T C 0.725 175.330 174.700 -0.158 0.000 1.009 61 T CA 0.344 62.345 62.100 -0.165 0.000 0.949 61 T CB 1.331 70.055 68.868 -0.240 0.000 0.946 61 T HN 1.005 nan 8.240 nan 0.000 0.453 62 G N 1.598 110.331 108.800 -0.111 0.000 2.313 62 G HA2 0.263 4.182 3.960 -0.068 0.000 0.250 62 G HA3 0.263 4.182 3.960 -0.068 0.000 0.250 62 G C 1.285 176.180 174.900 -0.008 0.000 1.281 62 G CA -0.445 44.615 45.100 -0.066 0.000 0.917 62 G HN 0.780 nan 8.290 nan 0.000 0.501 63 V N 0.710 120.536 119.914 -0.146 0.000 3.306 63 V HA 0.258 4.337 4.120 -0.068 0.000 0.264 63 V C 1.044 177.173 176.094 0.057 0.000 1.149 63 V CA 1.223 63.440 62.300 -0.137 0.000 1.143 63 V CB -1.279 30.248 31.823 -0.494 0.000 0.767 63 V HN 0.925 nan 8.190 nan 0.000 0.476 64 T N -5.314 109.246 114.554 0.010 0.000 2.868 64 T HA 0.570 4.879 4.350 -0.068 0.000 0.306 64 T C -2.437 171.981 174.700 -0.470 0.000 1.224 64 T CA -1.250 60.763 62.100 -0.145 0.000 1.012 64 T CB 1.833 70.628 68.868 -0.121 0.000 1.221 64 T HN -0.067 nan 8.240 nan 0.000 0.499 65 P HA -0.105 nan 4.420 nan 0.000 0.216 65 P C 1.505 178.509 177.300 -0.494 0.000 1.153 65 P CA 1.282 63.743 63.100 -1.064 0.000 0.858 65 P CB 0.090 31.206 31.700 -0.974 0.000 0.789 66 Q N -1.484 118.089 119.800 -0.378 0.000 2.369 66 Q HA 0.007 4.306 4.340 -0.068 0.000 0.206 66 Q C 2.075 177.845 176.000 -0.384 0.000 0.963 66 Q CA 1.081 56.729 55.803 -0.259 0.000 0.894 66 Q CB -0.616 28.040 28.738 -0.136 0.000 0.965 66 Q HN 0.270 nan 8.270 nan 0.000 0.475 67 G N 0.347 108.780 108.800 -0.611 0.000 2.813 67 G HA2 -0.048 3.871 3.960 -0.068 0.000 0.209 67 G HA3 -0.048 3.871 3.960 -0.068 0.000 0.209 67 G C 0.418 174.992 174.900 -0.543 0.000 1.150 67 G CA -0.320 44.103 45.100 -1.129 0.000 0.785 67 G HN 0.102 nan 8.290 nan 0.000 0.535 68 R N -0.419 119.896 120.500 -0.309 0.000 2.641 68 R HA 0.328 4.627 4.340 -0.068 0.000 0.269 68 R C 1.141 177.346 176.300 -0.159 0.000 1.074 68 R CA -0.370 55.630 56.100 -0.167 0.000 1.133 68 R CB 0.974 31.244 30.300 -0.049 0.000 1.029 68 R HN 0.093 nan 8.270 nan 0.000 0.488 69 I N 0.072 120.569 120.570 -0.121 0.000 2.333 69 I HA -0.153 3.976 4.170 -0.068 0.000 0.246 69 I C 0.983 177.125 176.117 0.042 0.000 1.106 69 I CA 0.986 62.258 61.300 -0.047 0.000 1.411 69 I CB -0.063 37.939 38.000 0.003 0.000 1.082 69 I HN 0.620 nan 8.210 nan 0.000 0.420 70 S N -0.984 114.768 115.700 0.087 0.000 2.661 70 S HA 0.315 4.744 4.470 -0.068 0.000 0.285 70 S C 0.199 174.850 174.600 0.085 0.000 1.138 70 S CA -0.812 57.449 58.200 0.102 0.000 0.855 70 S CB 1.597 64.913 63.200 0.192 0.000 1.136 70 S HN 0.132 nan 8.310 nan 0.000 0.484 71 E N 0.054 120.295 120.200 0.069 0.000 2.515 71 E HA 0.005 4.314 4.350 -0.068 0.000 0.201 71 E C 0.872 177.534 176.600 0.105 0.000 1.071 71 E CA 0.422 56.866 56.400 0.073 0.000 0.880 71 E CB -0.093 29.636 29.700 0.048 0.000 0.828 71 E HN 0.452 nan 8.360 nan 0.000 0.540 72 R N 0.845 121.422 120.500 0.128 0.000 2.468 72 R HA 0.092 4.391 4.340 -0.068 0.000 0.280 72 R C -0.366 176.005 176.300 0.119 0.000 0.963 72 R CA -0.224 55.957 56.100 0.135 0.000 1.083 72 R CB 0.439 30.834 30.300 0.158 0.000 1.200 72 R HN 0.012 nan 8.270 nan 0.000 0.541 73 D N 0.684 121.136 120.400 0.087 0.000 2.354 73 D HA 0.141 4.740 4.640 -0.068 0.000 0.247 73 D C 0.353 176.641 176.300 -0.019 0.000 1.138 73 D CA -0.199 53.805 54.000 0.007 0.000 0.958 73 D CB 0.883 41.674 40.800 -0.015 0.000 1.144 73 D HN -0.082 nan 8.370 nan 0.000 0.458 74 L N 0.317 121.482 121.223 -0.096 0.000 2.452 74 L HA 0.443 4.742 4.340 -0.068 0.000 0.267 74 L C 1.092 177.784 176.870 -0.296 0.000 1.188 74 L CA 0.005 54.712 54.840 -0.221 0.000 0.821 74 L CB 0.548 42.456 42.059 -0.252 0.000 1.102 74 L HN 0.353 nan 8.230 nan 0.000 0.470 75 G N 1.562 109.985 108.800 -0.628 0.000 2.574 75 G HA2 0.638 4.557 3.960 -0.068 0.000 0.299 75 G HA3 0.638 4.557 3.960 -0.068 0.000 0.299 75 G C -0.604 173.467 174.900 -1.381 0.000 1.298 75 G CA -0.282 44.204 45.100 -1.023 0.000 0.952 75 G HN 0.645 nan 8.290 nan 0.000 0.477 76 I N 0.583 120.604 120.570 -0.914 0.000 3.554 76 I HA 0.201 4.330 4.170 -0.068 0.000 0.321 76 I C 0.597 176.641 176.117 -0.121 0.000 1.484 76 I CA -0.653 60.349 61.300 -0.496 0.000 0.975 76 I CB 0.130 37.949 38.000 -0.301 0.000 1.528 76 I HN 0.713 nan 8.210 nan 0.000 0.609 77 W N 0.850 122.186 121.300 0.060 0.000 3.180 77 W HA 0.425 5.047 4.660 -0.063 0.000 0.254 77 W C 0.433 177.022 176.519 0.118 0.000 1.318 77 W CA -0.306 57.080 57.345 0.068 0.000 1.608 77 W CB -0.470 29.007 29.460 0.028 0.000 1.124 77 W HN 0.135 nan 8.180 nan 0.000 0.694 78 S N 0.458 116.208 115.700 0.084 0.000 2.541 78 S HA 0.206 4.635 4.470 -0.068 0.000 0.280 78 S C 0.524 175.065 174.600 -0.098 0.000 1.112 78 S CA -0.504 57.664 58.200 -0.053 0.000 0.925 78 S CB 1.214 64.236 63.200 -0.297 0.000 1.067 78 S HN -0.012 nan 8.310 nan 0.000 0.479 79 D N 2.259 122.624 120.400 -0.058 0.000 2.265 79 D HA -0.063 4.536 4.640 -0.068 0.000 0.208 79 D C 0.802 177.043 176.300 -0.097 0.000 0.977 79 D CA 1.057 55.028 54.000 -0.049 0.000 0.871 79 D CB 0.007 40.792 40.800 -0.024 0.000 0.925 79 D HN 0.579 nan 8.370 nan 0.000 0.485 80 D N -0.644 119.640 120.400 -0.193 0.000 2.264 80 D HA -0.088 4.511 4.640 -0.068 0.000 0.208 80 D C 1.533 177.683 176.300 -0.250 0.000 0.966 80 D CA 0.698 54.562 54.000 -0.225 0.000 0.864 80 D CB -0.252 40.385 40.800 -0.272 0.000 0.933 80 D HN 0.487 nan 8.370 nan 0.000 0.499 81 H N -0.390 118.579 119.070 -0.167 0.000 2.502 81 H HA 0.123 4.637 4.556 -0.070 0.000 0.283 81 H C 2.076 177.334 175.328 -0.117 0.000 1.015 81 H CA 0.211 56.143 56.048 -0.193 0.000 1.298 81 H CB 0.259 29.837 29.762 -0.307 0.000 1.411 81 H HN 0.110 nan 8.280 nan 0.000 0.556 82 I N 0.651 121.231 120.570 0.016 0.000 2.208 82 I HA -0.321 3.808 4.170 -0.068 0.000 0.245 82 I C 2.691 178.807 176.117 -0.002 0.000 1.097 82 I CA 1.014 62.322 61.300 0.013 0.000 1.363 82 I CB -0.351 37.651 38.000 0.003 0.000 1.051 82 I HN 0.350 nan 8.210 nan 0.000 0.413 83 A N 1.036 123.846 122.820 -0.016 0.000 1.883 83 A HA -0.159 4.120 4.320 -0.068 0.000 0.217 83 A C 2.463 180.038 177.584 -0.015 0.000 1.186 83 A CA 2.094 54.120 52.037 -0.018 0.000 0.624 83 A CB -1.505 17.483 19.000 -0.021 0.000 0.822 83 A HN 0.466 nan 8.150 nan 0.000 0.444 84 G N -0.348 108.448 108.800 -0.006 0.000 2.418 84 G HA2 -0.142 3.777 3.960 -0.068 0.000 0.217 84 G HA3 -0.142 3.777 3.960 -0.068 0.000 0.217 84 G C 1.565 176.459 174.900 -0.010 0.000 1.158 84 G CA 1.027 46.128 45.100 0.001 0.000 0.771 84 G HN 0.430 nan 8.290 nan 0.000 0.545 85 L N -0.106 121.114 121.223 -0.005 0.000 2.083 85 L HA -0.017 4.282 4.340 -0.068 0.000 0.209 85 L C 2.903 179.706 176.870 -0.111 0.000 1.083 85 L CA 1.282 56.123 54.840 0.001 0.000 0.752 85 L CB -0.357 41.776 42.059 0.122 0.000 0.899 85 L HN 0.210 nan 8.230 nan 0.000 0.433 86 R N 0.523 120.970 120.500 -0.087 0.000 2.096 86 R HA -0.220 4.079 4.340 -0.068 0.000 0.235 86 R C 2.192 178.424 176.300 -0.115 0.000 1.127 86 R CA 1.737 57.763 56.100 -0.124 0.000 0.968 86 R CB -0.136 30.123 30.300 -0.068 0.000 0.861 86 R HN 0.381 nan 8.270 nan 0.000 0.440 87 E N 0.173 120.333 120.200 -0.067 0.000 2.072 87 E HA -0.207 4.102 4.350 -0.068 0.000 0.191 87 E C 1.942 178.516 176.600 -0.044 0.000 0.985 87 E CA 1.043 57.419 56.400 -0.041 0.000 0.801 87 E CB -0.040 29.654 29.700 -0.008 0.000 0.750 87 E HN 0.275 nan 8.360 nan 0.000 0.452 88 L N 0.608 121.799 121.223 -0.053 0.000 2.017 88 L HA -0.158 4.141 4.340 -0.068 0.000 0.208 88 L C 2.308 179.101 176.870 -0.128 0.000 1.073 88 L CA 1.412 56.225 54.840 -0.044 0.000 0.745 88 L CB -0.725 41.319 42.059 -0.025 0.000 0.894 88 L HN 0.044 nan 8.230 nan 0.000 0.432 89 V N 0.216 119.960 119.914 -0.283 0.000 2.287 89 V HA -0.277 3.802 4.120 -0.068 0.000 0.248 89 V C 2.635 178.615 176.094 -0.190 0.000 1.053 89 V CA 1.920 63.992 62.300 -0.379 0.000 1.027 89 V CB -1.690 29.780 31.823 -0.588 0.000 0.646 89 V HN 0.646 nan 8.190 nan 0.000 0.447 90 G N -0.396 108.323 108.800 -0.135 0.000 2.446 90 G HA2 -0.237 3.682 3.960 -0.068 0.000 0.217 90 G HA3 -0.237 3.682 3.960 -0.068 0.000 0.217 90 G C 1.585 176.467 174.900 -0.029 0.000 1.168 90 G CA 1.131 46.185 45.100 -0.077 0.000 0.771 90 G HN 0.465 nan 8.290 nan 0.000 0.551 91 L N 0.034 121.262 121.223 0.007 0.000 2.046 91 L HA -0.095 4.204 4.340 -0.068 0.000 0.208 91 L C 3.024 179.997 176.870 0.171 0.000 1.077 91 L CA 0.578 55.479 54.840 0.102 0.000 0.747 91 L CB -0.523 41.591 42.059 0.092 0.000 0.896 91 L HN 0.115 nan 8.230 nan 0.000 0.432 92 V N -0.028 119.930 119.914 0.073 0.000 2.270 92 V HA -0.264 3.815 4.120 -0.068 0.000 0.245 92 V C 2.461 178.597 176.094 0.071 0.000 1.043 92 V CA 1.742 64.089 62.300 0.078 0.000 1.014 92 V CB -0.490 31.346 31.823 0.020 0.000 0.645 92 V HN 0.423 nan 8.190 nan 0.000 0.447 93 K N -0.008 120.395 120.400 0.005 0.000 2.097 93 K HA -0.228 4.051 4.320 -0.068 0.000 0.205 93 K C 2.165 178.749 176.600 -0.026 0.000 1.050 93 K CA 1.571 57.851 56.287 -0.013 0.000 0.938 93 K CB -0.245 32.228 32.500 -0.046 0.000 0.718 93 K HN 0.577 nan 8.250 nan 0.000 0.442 94 E N 1.015 121.185 120.200 -0.051 0.000 2.171 94 E HA -0.220 4.089 4.350 -0.068 0.000 0.197 94 E C 0.653 177.088 176.600 -0.275 0.000 0.997 94 E CA 1.339 57.639 56.400 -0.167 0.000 0.810 94 E CB 0.012 29.582 29.700 -0.217 0.000 0.738 94 E HN 0.474 nan 8.360 nan 0.000 0.467 95 H N -1.832 117.214 119.070 -0.039 0.000 2.537 95 H HA 0.298 4.847 4.556 -0.012 0.000 0.295 95 H C 0.740 176.044 175.328 -0.040 0.000 1.054 95 H CA 0.497 56.516 56.048 -0.048 0.000 1.156 95 H CB 1.113 30.852 29.762 -0.037 0.000 1.468 95 H HN 0.353 nan 8.280 nan 0.000 0.551 96 G N -0.490 108.328 108.800 0.031 0.000 2.195 96 G HA2 -0.199 3.720 3.960 -0.068 0.000 0.224 96 G HA3 -0.199 3.720 3.960 -0.068 0.000 0.224 96 G C 0.389 175.315 174.900 0.043 0.000 0.990 96 G CA -0.090 45.023 45.100 0.021 0.000 0.639 96 G HN 0.646 nan 8.290 nan 0.000 0.514 97 A N 0.014 122.867 122.820 0.056 0.000 2.312 97 A HA 0.987 5.266 4.320 -0.068 0.000 0.328 97 A C 0.578 178.187 177.584 0.041 0.000 1.158 97 A CA 0.684 52.757 52.037 0.060 0.000 0.821 97 A CB 1.229 20.274 19.000 0.074 0.000 1.170 97 A HN 1.997 nan 8.150 nan 0.000 0.490 98 A N 1.091 123.939 122.820 0.046 0.000 2.351 98 A HA 0.614 4.893 4.320 -0.068 0.000 0.257 98 A C -0.127 177.477 177.584 0.033 0.000 1.087 98 A CA -0.189 51.870 52.037 0.038 0.000 0.798 98 A CB 0.158 19.189 19.000 0.052 0.000 1.033 98 A HN 1.157 nan 8.150 nan 0.000 0.488 99 I N 0.889 121.478 120.570 0.032 0.000 2.545 99 I HA 0.695 4.824 4.170 -0.068 0.000 0.292 99 I C 0.262 176.474 176.117 0.157 0.000 1.040 99 I CA -0.332 61.002 61.300 0.056 0.000 1.068 99 I CB 2.016 40.003 38.000 -0.022 0.000 1.251 99 I HN 0.742 nan 8.210 nan 0.000 0.424 100 G N 6.645 115.518 108.800 0.121 0.000 2.714 100 G HA2 0.709 4.628 3.960 -0.068 0.000 0.292 100 G HA3 0.709 4.628 3.960 -0.068 0.000 0.292 100 G C -1.896 172.911 174.900 -0.154 0.000 1.308 100 G CA -0.652 44.451 45.100 0.005 0.000 0.964 100 G HN 0.658 nan 8.290 nan 0.000 0.484 101 I N -0.816 119.458 120.570 -0.494 0.000 2.686 101 I HA 0.435 4.564 4.170 -0.068 0.000 0.295 101 I C -0.867 175.020 176.117 -0.383 0.000 1.114 101 I CA -0.852 60.069 61.300 -0.632 0.000 1.038 101 I CB 2.479 39.666 38.000 -1.356 0.000 1.238 101 I HN 0.484 nan 8.210 nan 0.000 0.420 102 Q N 6.674 126.334 119.800 -0.233 0.000 2.421 102 Q HA 0.310 4.609 4.340 -0.068 0.000 0.242 102 Q C -1.488 174.468 176.000 -0.073 0.000 1.024 102 Q CA -0.930 54.813 55.803 -0.100 0.000 0.891 102 Q CB 0.933 29.658 28.738 -0.023 0.000 1.222 102 Q HN 0.522 nan 8.270 nan 0.000 0.483 103 L N 3.210 124.407 121.223 -0.044 0.000 2.477 103 L HA 0.354 4.653 4.340 -0.068 0.000 0.272 103 L C -0.074 176.917 176.870 0.201 0.000 1.157 103 L CA 0.656 55.505 54.840 0.016 0.000 0.889 103 L CB 0.571 42.698 42.059 0.113 0.000 1.158 103 L HN 0.695 nan 8.230 nan 0.000 0.473 104 A N 3.821 126.663 122.820 0.037 0.000 2.515 104 A HA 0.719 4.998 4.320 -0.068 0.000 0.296 104 A C -1.254 176.319 177.584 -0.018 0.000 1.094 104 A CA -0.473 51.625 52.037 0.102 0.000 0.718 104 A CB 1.578 20.604 19.000 0.043 0.000 1.307 104 A HN 0.693 nan 8.150 nan 0.000 0.408 105 H N 1.077 120.130 119.070 -0.028 0.000 3.181 105 H HA 0.516 5.032 4.556 -0.068 0.000 0.331 105 H C 0.497 175.772 175.328 -0.088 0.000 0.988 105 H CA 0.162 56.180 56.048 -0.050 0.000 1.449 105 H CB 1.805 31.625 29.762 0.096 0.000 1.749 105 H HN 0.788 nan 8.280 nan 0.000 0.501 106 A N 3.750 126.459 122.820 -0.186 0.000 2.019 106 A HA 0.147 4.426 4.320 -0.068 0.000 0.219 106 A C 1.724 179.470 177.584 0.271 0.000 1.164 106 A CA 1.560 53.493 52.037 -0.173 0.000 0.644 106 A CB -0.608 18.250 19.000 -0.235 0.000 0.805 106 A HN 1.213 nan 8.150 nan 0.000 0.449 107 G N 0.184 109.228 108.800 0.406 0.000 2.583 107 G HA2 -0.445 3.474 3.960 -0.068 0.000 0.292 107 G HA3 -0.445 3.474 3.960 -0.068 0.000 0.292 107 G C 0.984 175.998 174.900 0.189 0.000 1.203 107 G CA 1.290 46.589 45.100 0.331 0.000 0.987 107 G HN 1.197 nan 8.290 nan 0.000 0.554 108 R N 0.898 121.484 120.500 0.143 0.000 2.316 108 R HA 0.195 4.494 4.340 -0.068 0.000 0.202 108 R C 1.775 178.132 176.300 0.094 0.000 1.029 108 R CA 1.655 57.816 56.100 0.102 0.000 1.018 108 R CB -0.167 30.187 30.300 0.091 0.000 0.888 108 R HN 0.477 nan 8.270 nan 0.000 0.471 109 K N 1.113 121.578 120.400 0.109 0.000 2.374 109 K HA 0.098 4.377 4.320 -0.068 0.000 0.196 109 K C 0.180 176.823 176.600 0.072 0.000 1.023 109 K CA -0.064 56.243 56.287 0.034 0.000 1.103 109 K CB 0.749 33.241 32.500 -0.013 0.000 0.848 109 K HN 0.058 nan 8.250 nan 0.000 0.528 110 S N 1.207 116.945 115.700 0.063 0.000 2.549 110 S HA -0.011 4.418 4.470 -0.068 0.000 0.286 110 S C 0.677 175.280 174.600 0.005 0.000 1.314 110 S CA -0.049 58.156 58.200 0.008 0.000 1.062 110 S CB 0.685 63.865 63.200 -0.032 0.000 0.865 110 S HN 0.243 nan 8.310 nan 0.000 0.498 111 Q N 2.639 122.439 119.800 0.000 0.000 2.219 111 Q HA 0.231 4.530 4.340 -0.068 0.000 0.209 111 Q C -0.407 175.587 176.000 -0.010 0.000 0.854 111 Q CA -0.248 55.554 55.803 -0.001 0.000 0.960 111 Q CB 0.750 29.489 28.738 0.001 0.000 1.116 111 Q HN 0.522 nan 8.270 nan 0.000 0.500 112 V N 3.315 123.215 119.914 -0.022 0.000 2.572 112 V HA 0.104 4.183 4.120 -0.068 0.000 0.291 112 V C -1.942 174.133 176.094 -0.032 0.000 1.039 112 V CA -1.325 60.955 62.300 -0.033 0.000 1.055 112 V CB 0.366 32.150 31.823 -0.064 0.000 0.969 112 V HN 0.125 nan 8.190 nan 0.000 0.482 113 P HA 0.407 nan 4.420 nan 0.000 0.267 113 P C 0.398 177.678 177.300 -0.032 0.000 1.200 113 P CA 1.252 64.337 63.100 -0.024 0.000 0.772 113 P CB 0.361 32.049 31.700 -0.021 0.000 0.855 114 G N 0.868 109.653 108.800 -0.025 0.000 2.549 114 G HA2 -0.138 3.781 3.960 -0.068 0.000 0.404 114 G HA3 -0.138 3.781 3.960 -0.068 0.000 0.404 114 G C -0.754 174.132 174.900 -0.023 0.000 1.292 114 G CA -0.748 44.336 45.100 -0.028 0.000 0.935 114 G HN 0.687 nan 8.290 nan 0.000 0.512 115 E N -0.123 120.063 120.200 -0.024 0.000 2.414 115 E HA 0.387 4.696 4.350 -0.068 0.000 0.263 115 E C 0.710 177.303 176.600 -0.012 0.000 1.000 115 E CA 0.167 56.557 56.400 -0.016 0.000 0.914 115 E CB 0.140 29.830 29.700 -0.017 0.000 0.948 115 E HN 0.826 nan 8.360 nan 0.000 0.444 116 I N 2.298 122.870 120.570 0.004 0.000 2.785 116 I HA 0.548 4.677 4.170 -0.068 0.000 0.302 116 I C -0.369 175.769 176.117 0.035 0.000 1.069 116 I CA -1.273 60.042 61.300 0.025 0.000 1.045 116 I CB 1.700 39.717 38.000 0.029 0.000 1.236 116 I HN 0.449 nan 8.210 nan 0.000 0.429 117 I N 1.782 122.394 120.570 0.070 0.000 2.693 117 I HA 1.024 5.153 4.170 -0.068 0.000 0.303 117 I C -0.460 175.668 176.117 0.018 0.000 1.025 117 I CA -0.622 60.698 61.300 0.033 0.000 1.086 117 I CB 1.924 39.938 38.000 0.024 0.000 1.268 117 I HN 0.917 nan 8.210 nan 0.000 0.440 118 A N 4.265 127.053 122.820 -0.054 0.000 2.599 118 A HA 0.751 5.030 4.320 -0.068 0.000 0.290 118 A C -2.607 174.802 177.584 -0.292 0.000 1.101 118 A CA -1.223 50.738 52.037 -0.127 0.000 0.674 118 A CB 0.977 19.924 19.000 -0.088 0.000 1.277 118 A HN 0.525 nan 8.150 nan 0.000 0.419 119 P HA -0.007 nan 4.420 nan 0.000 0.215 119 P C 0.393 177.439 177.300 -0.423 0.000 1.153 119 P CA 1.547 64.096 63.100 -0.919 0.000 0.853 119 P CB 0.196 31.094 31.700 -1.338 0.000 0.788 120 S N -1.886 113.639 115.700 -0.292 0.000 2.599 120 S HA 0.604 5.033 4.470 -0.068 0.000 0.287 120 S C -0.216 174.317 174.600 -0.112 0.000 1.105 120 S CA -0.570 57.529 58.200 -0.168 0.000 0.899 120 S CB 1.857 64.972 63.200 -0.142 0.000 1.100 120 S HN 0.025 nan 8.310 nan 0.000 0.482 121 A N 1.673 124.447 122.820 -0.076 0.000 3.029 121 A HA 0.479 4.758 4.320 -0.068 0.000 0.251 121 A C -0.235 177.326 177.584 -0.038 0.000 1.749 121 A CA -0.183 51.825 52.037 -0.049 0.000 1.386 121 A CB -1.000 17.977 19.000 -0.037 0.000 1.043 121 A HN 0.520 nan 8.150 nan 0.000 0.638 122 V N 1.874 121.763 119.914 -0.041 0.000 2.409 122 V HA 0.318 4.397 4.120 -0.068 0.000 0.291 122 V C -2.415 173.678 176.094 -0.002 0.000 1.020 122 V CA -1.862 60.421 62.300 -0.029 0.000 0.848 122 V CB 1.731 33.527 31.823 -0.046 0.000 0.990 122 V HN 0.414 nan 8.190 nan 0.000 0.430 123 P HA 0.152 nan 4.420 nan 0.000 0.272 123 P C 0.568 177.915 177.300 0.080 0.000 1.223 123 P CA -0.274 62.858 63.100 0.053 0.000 0.784 123 P CB 0.631 32.353 31.700 0.037 0.000 0.923 124 F N 1.770 121.718 119.950 -0.003 0.000 2.095 124 F HA -0.156 4.331 4.527 -0.067 0.000 0.298 124 F C 0.516 176.317 175.800 0.000 0.000 1.104 124 F CA 2.005 60.005 58.000 -0.000 0.000 1.232 124 F CB -0.047 38.961 39.000 0.013 0.000 0.987 124 F HN 0.373 nan 8.300 nan 0.000 0.475 125 D N -2.296 118.077 120.400 -0.045 0.000 2.677 125 D HA 0.141 4.740 4.640 -0.068 0.000 0.298 125 D C -0.248 176.044 176.300 -0.014 0.000 1.250 125 D CA -0.393 53.527 54.000 -0.132 0.000 0.888 125 D CB 0.035 40.731 40.800 -0.173 0.000 1.397 125 D HN -0.066 nan 8.370 nan 0.000 0.461 126 D N -0.893 119.492 120.400 -0.025 0.000 2.378 126 D HA -0.022 4.577 4.640 -0.068 0.000 0.222 126 D C 1.084 177.394 176.300 0.017 0.000 0.980 126 D CA 1.094 55.092 54.000 -0.004 0.000 0.907 126 D CB 0.084 40.877 40.800 -0.012 0.000 0.899 126 D HN 0.224 nan 8.370 nan 0.000 0.527 127 S N -0.968 114.755 115.700 0.038 0.000 2.539 127 S HA 0.193 4.622 4.470 -0.068 0.000 0.221 127 S C 0.388 175.029 174.600 0.068 0.000 0.987 127 S CA -0.459 57.770 58.200 0.049 0.000 0.929 127 S CB 0.140 63.372 63.200 0.054 0.000 0.832 127 S HN -0.029 nan 8.310 nan 0.000 0.492 128 S N 2.857 118.610 115.700 0.089 0.000 2.638 128 S HA 0.634 5.063 4.470 -0.068 0.000 0.298 128 S C -2.716 171.924 174.600 0.066 0.000 1.111 128 S CA -1.013 57.248 58.200 0.101 0.000 1.027 128 S CB 1.312 64.622 63.200 0.183 0.000 1.064 128 S HN 0.270 nan 8.310 nan 0.000 0.525 129 P HA 0.204 nan 4.420 nan 0.000 0.271 129 P C -0.748 176.574 177.300 0.036 0.000 1.218 129 P CA -0.233 62.887 63.100 0.034 0.000 0.780 129 P CB 0.136 31.852 31.700 0.026 0.000 0.901 130 T N 5.056 119.622 114.554 0.021 0.000 2.779 130 T HA 0.270 4.579 4.350 -0.068 0.000 0.296 130 T C -1.898 172.807 174.700 0.010 0.000 0.938 130 T CA -0.704 61.404 62.100 0.014 0.000 1.119 130 T CB -0.201 68.669 68.868 0.003 0.000 0.891 130 T HN 0.372 nan 8.240 nan 0.000 0.526 131 P HA 0.253 nan 4.420 nan 0.000 0.276 131 P C -0.439 176.853 177.300 -0.014 0.000 1.252 131 P CA -0.807 62.295 63.100 0.004 0.000 0.802 131 P CB 0.845 32.549 31.700 0.007 0.000 1.035 132 K N 1.335 121.726 120.400 -0.015 0.000 2.298 132 K HA 0.071 4.350 4.320 -0.068 0.000 0.280 132 K C 0.096 176.668 176.600 -0.046 0.000 1.032 132 K CA -0.309 55.963 56.287 -0.025 0.000 0.958 132 K CB 0.441 32.929 32.500 -0.019 0.000 0.978 132 K HN 0.440 nan 8.250 nan 0.000 0.472 133 E N 5.576 125.744 120.200 -0.053 0.000 2.292 133 E HA -0.005 4.304 4.350 -0.068 0.000 0.265 133 E C -0.424 176.135 176.600 -0.069 0.000 1.093 133 E CA -0.191 56.162 56.400 -0.078 0.000 0.922 133 E CB 0.431 30.090 29.700 -0.068 0.000 1.001 133 E HN 0.495 nan 8.360 nan 0.000 0.444 134 M N 3.567 123.114 119.600 -0.088 0.000 2.251 134 M HA 0.008 4.447 4.480 -0.068 0.000 0.343 134 M C 0.730 176.995 176.300 -0.059 0.000 1.245 134 M CA 0.289 55.547 55.300 -0.068 0.000 1.061 134 M CB 0.488 33.045 32.600 -0.071 0.000 1.723 134 M HN 0.551 nan 8.290 nan 0.000 0.449 135 T N -0.403 114.125 114.554 -0.043 0.000 2.847 135 T HA 0.284 4.593 4.350 -0.068 0.000 0.279 135 T C 0.862 175.537 174.700 -0.042 0.000 0.984 135 T CA -0.874 61.209 62.100 -0.028 0.000 0.988 135 T CB 1.077 69.938 68.868 -0.013 0.000 1.040 135 T HN 0.651 nan 8.240 nan 0.000 0.528 136 K N 0.241 120.633 120.400 -0.013 0.000 2.280 136 K HA -0.022 4.257 4.320 -0.068 0.000 0.202 136 K C 2.461 179.058 176.600 -0.004 0.000 1.047 136 K CA 1.012 57.295 56.287 -0.006 0.000 0.942 136 K CB -0.466 32.079 32.500 0.076 0.000 0.739 136 K HN 0.701 nan 8.250 nan 0.000 0.457 137 A N 2.001 124.822 122.820 0.002 0.000 1.873 137 A HA -0.180 4.099 4.320 -0.068 0.000 0.215 137 A C 1.604 179.187 177.584 -0.003 0.000 1.186 137 A CA 1.620 53.661 52.037 0.007 0.000 0.616 137 A CB -0.295 18.710 19.000 0.008 0.000 0.823 137 A HN 0.147 nan 8.150 nan 0.000 0.442 138 D N 0.225 120.613 120.400 -0.019 0.000 2.123 138 D HA -0.145 4.454 4.640 -0.068 0.000 0.196 138 D C 1.876 178.154 176.300 -0.037 0.000 0.992 138 D CA 1.203 55.188 54.000 -0.026 0.000 0.833 138 D CB -0.356 40.420 40.800 -0.039 0.000 0.954 138 D HN 0.528 nan 8.370 nan 0.000 0.455 139 I N 1.185 121.703 120.570 -0.087 0.000 2.113 139 I HA -0.223 3.906 4.170 -0.068 0.000 0.238 139 I C 2.280 178.418 176.117 0.035 0.000 1.070 139 I CA 1.076 62.302 61.300 -0.123 0.000 1.332 139 I CB -0.161 37.619 38.000 -0.366 0.000 1.044 139 I HN -0.097 nan 8.210 nan 0.000 0.402 140 E N 0.409 120.625 120.200 0.027 0.000 2.204 140 E HA -0.253 4.056 4.350 -0.068 0.000 0.195 140 E C 1.872 178.507 176.600 0.058 0.000 0.990 140 E CA 1.006 57.439 56.400 0.056 0.000 0.821 140 E CB -0.192 29.540 29.700 0.053 0.000 0.750 140 E HN 0.474 nan 8.360 nan 0.000 0.477 141 E N 0.386 120.615 120.200 0.048 0.000 2.047 141 E HA -0.102 4.206 4.350 -0.068 0.000 0.191 141 E C 1.874 178.521 176.600 0.078 0.000 0.987 141 E CA 1.749 58.179 56.400 0.051 0.000 0.799 141 E CB -0.105 29.615 29.700 0.033 0.000 0.752 141 E HN 0.076 nan 8.360 nan 0.000 0.449 142 T N -0.076 114.539 114.554 0.103 0.000 2.821 142 T HA -0.106 4.203 4.350 -0.068 0.000 0.267 142 T C 1.871 176.727 174.700 0.260 0.000 1.046 142 T CA 1.187 63.390 62.100 0.171 0.000 1.139 142 T CB -0.253 68.726 68.868 0.185 0.000 0.871 142 T HN 0.003 nan 8.240 nan 0.000 0.454 143 V N 1.531 121.557 119.914 0.186 0.000 2.343 143 V HA -0.196 3.883 4.120 -0.068 0.000 0.247 143 V C 2.666 178.831 176.094 0.118 0.000 1.051 143 V CA 1.751 64.104 62.300 0.089 0.000 1.036 143 V CB -0.651 31.165 31.823 -0.012 0.000 0.654 143 V HN 0.361 nan 8.190 nan 0.000 0.451 144 Q N 0.360 120.216 119.800 0.094 0.000 2.167 144 Q HA -0.099 4.200 4.340 -0.068 0.000 0.202 144 Q C 2.107 178.155 176.000 0.080 0.000 0.970 144 Q CA 1.923 57.771 55.803 0.075 0.000 0.855 144 Q CB -0.552 28.221 28.738 0.058 0.000 0.911 144 Q HN 0.609 nan 8.270 nan 0.000 0.438 145 A N -0.705 122.165 122.820 0.083 0.000 1.902 145 A HA -0.135 4.144 4.320 -0.068 0.000 0.217 145 A C 1.859 179.427 177.584 -0.025 0.000 1.181 145 A CA 1.345 53.399 52.037 0.027 0.000 0.623 145 A CB -0.893 18.108 19.000 0.003 0.000 0.818 145 A HN 0.460 nan 8.150 nan 0.000 0.443 146 F N -0.169 119.782 119.950 0.001 0.000 2.134 146 F HA -0.170 4.316 4.527 -0.068 0.000 0.299 146 F C 2.669 178.441 175.800 -0.047 0.000 1.097 146 F CA 1.910 59.886 58.000 -0.039 0.000 1.264 146 F CB -0.355 38.590 39.000 -0.091 0.000 1.001 146 F HN 0.340 nan 8.300 nan 0.000 0.479 147 Q N 0.304 120.194 119.800 0.150 0.000 2.050 147 Q HA -0.220 4.079 4.340 -0.068 0.000 0.202 147 Q C 1.954 177.986 176.000 0.055 0.000 0.980 147 Q CA 1.753 57.607 55.803 0.085 0.000 0.840 147 Q CB -0.109 28.670 28.738 0.068 0.000 0.898 147 Q HN 0.300 nan 8.270 nan 0.000 0.424 148 N N -0.038 118.689 118.700 0.046 0.000 2.166 148 N HA -0.118 4.581 4.740 -0.068 0.000 0.186 148 N C 1.644 177.155 175.510 0.002 0.000 1.019 148 N CA 1.343 54.412 53.050 0.031 0.000 0.856 148 N CB -0.791 37.721 38.487 0.041 0.000 0.993 148 N HN 0.398 nan 8.380 nan 0.000 0.426 149 G N 0.531 109.314 108.800 -0.028 0.000 2.440 149 G HA2 -0.196 3.723 3.960 -0.068 0.000 0.218 149 G HA3 -0.196 3.723 3.960 -0.068 0.000 0.218 149 G C 1.644 176.479 174.900 -0.109 0.000 1.154 149 G CA 1.228 46.276 45.100 -0.087 0.000 0.767 149 G HN 0.457 nan 8.290 nan 0.000 0.552 150 A N 0.574 123.346 122.820 -0.080 0.000 1.902 150 A HA -0.017 4.262 4.320 -0.068 0.000 0.217 150 A C 2.326 179.868 177.584 -0.070 0.000 1.181 150 A CA 1.867 53.822 52.037 -0.137 0.000 0.623 150 A CB -0.464 18.497 19.000 -0.064 0.000 0.818 150 A HN 0.373 nan 8.150 nan 0.000 0.443 151 R N -0.405 120.100 120.500 0.009 0.000 2.081 151 R HA -0.111 4.188 4.340 -0.068 0.000 0.235 151 R C 2.351 178.673 176.300 0.036 0.000 1.131 151 R CA 1.525 57.655 56.100 0.051 0.000 0.960 151 R CB -0.229 30.103 30.300 0.054 0.000 0.856 151 R HN 0.530 nan 8.270 nan 0.000 0.436 152 R N -0.186 120.318 120.500 0.006 0.000 2.092 152 R HA -0.034 4.265 4.340 -0.068 0.000 0.231 152 R C 2.343 178.661 176.300 0.030 0.000 1.119 152 R CA 1.184 57.292 56.100 0.012 0.000 0.970 152 R CB -0.288 30.009 30.300 -0.005 0.000 0.864 152 R HN 0.244 nan 8.270 nan 0.000 0.440 153 A N 1.727 124.529 122.820 -0.029 0.000 1.902 153 A HA -0.219 4.060 4.320 -0.068 0.000 0.217 153 A C 2.091 179.752 177.584 0.129 0.000 1.181 153 A CA 1.519 53.569 52.037 0.021 0.000 0.623 153 A CB -0.370 18.421 19.000 -0.347 0.000 0.818 153 A HN 0.235 nan 8.150 nan 0.000 0.443 154 K N -0.374 120.057 120.400 0.051 0.000 2.026 154 K HA -0.215 4.064 4.320 -0.068 0.000 0.208 154 K C 1.898 178.594 176.600 0.161 0.000 1.048 154 K CA 1.835 58.245 56.287 0.204 0.000 0.929 154 K CB -0.170 32.517 32.500 0.311 0.000 0.713 154 K HN 0.450 nan 8.250 nan 0.000 0.439 155 E N 0.049 120.313 120.200 0.106 0.000 2.110 155 E HA -0.136 4.173 4.350 -0.068 0.000 0.193 155 E C 1.742 178.369 176.600 0.045 0.000 0.988 155 E CA 1.286 57.727 56.400 0.068 0.000 0.804 155 E CB -0.110 29.619 29.700 0.047 0.000 0.745 155 E HN 0.456 nan 8.360 nan 0.000 0.458 156 A N -0.450 122.405 122.820 0.059 0.000 2.015 156 A HA 0.100 4.379 4.320 -0.068 0.000 0.219 156 A C 1.843 179.363 177.584 -0.106 0.000 1.163 156 A CA 1.406 53.438 52.037 -0.007 0.000 0.646 156 A CB -0.441 18.599 19.000 0.066 0.000 0.806 156 A HN 0.380 nan 8.150 nan 0.000 0.448 157 G N -2.886 105.896 108.800 -0.029 0.000 2.143 157 G HA2 -0.155 3.764 3.960 -0.068 0.000 0.175 157 G HA3 -0.155 3.764 3.960 -0.068 0.000 0.175 157 G C -0.053 174.803 174.900 -0.074 0.000 1.004 157 G CA -0.225 44.847 45.100 -0.047 0.000 0.671 157 G HN 0.257 nan 8.290 nan 0.000 0.512 158 F N 1.355 121.292 119.950 -0.022 0.000 2.553 158 F HA 0.287 4.773 4.527 -0.067 0.000 0.356 158 F C 1.569 177.412 175.800 0.072 0.000 1.142 158 F CA 0.581 58.547 58.000 -0.057 0.000 1.322 158 F CB 0.653 39.536 39.000 -0.196 0.000 1.126 158 F HN 0.018 nan 8.300 nan 0.000 0.599 159 D N 1.029 121.581 120.400 0.255 0.000 2.240 159 D HA 0.055 4.654 4.640 -0.068 0.000 0.206 159 D C 0.006 176.509 176.300 0.338 0.000 0.963 159 D CA 1.049 55.208 54.000 0.264 0.000 0.863 159 D CB 0.466 41.343 40.800 0.129 0.000 0.973 159 D HN 0.068 nan 8.370 nan 0.000 0.501 160 V N 1.340 121.342 119.914 0.147 0.000 2.841 160 V HA 0.396 4.475 4.120 -0.068 0.000 0.310 160 V C -0.382 175.543 176.094 -0.282 0.000 1.090 160 V CA -0.773 61.508 62.300 -0.032 0.000 0.930 160 V CB 3.017 34.639 31.823 -0.335 0.000 1.014 160 V HN -0.117 nan 8.190 nan 0.000 0.425 161 I N 3.077 123.441 120.570 -0.343 0.000 2.433 161 I HA 0.519 4.648 4.170 -0.068 0.000 0.292 161 I C -0.296 175.692 176.117 -0.215 0.000 1.001 161 I CA -0.375 60.646 61.300 -0.465 0.000 1.119 161 I CB 2.019 39.536 38.000 -0.806 0.000 1.289 161 I HN 0.740 nan 8.210 nan 0.000 0.438 162 E N 7.096 127.204 120.200 -0.153 0.000 2.187 162 E HA 0.522 4.831 4.350 -0.068 0.000 0.268 162 E C -1.301 175.320 176.600 0.035 0.000 0.896 162 E CA -0.685 55.734 56.400 0.033 0.000 0.766 162 E CB 1.731 31.497 29.700 0.110 0.000 1.142 162 E HN 0.504 nan 8.360 nan 0.000 0.408 163 I N 4.030 124.641 120.570 0.069 0.000 2.325 163 I HA 0.089 4.218 4.170 -0.068 0.000 0.291 163 I C -0.072 176.120 176.117 0.126 0.000 1.019 163 I CA -0.678 60.662 61.300 0.067 0.000 1.302 163 I CB 0.677 38.639 38.000 -0.065 0.000 1.401 163 I HN 0.528 nan 8.210 nan 0.000 0.485 164 H N 7.182 126.314 119.070 0.102 0.000 3.067 164 H HA 0.355 4.870 4.556 -0.068 0.000 0.265 164 H C 0.192 175.588 175.328 0.112 0.000 1.234 164 H CA -0.595 55.518 56.048 0.108 0.000 1.452 164 H CB 0.915 30.770 29.762 0.155 0.000 1.527 164 H HN 0.685 nan 8.280 nan 0.000 0.486 165 A N 3.794 126.797 122.820 0.305 0.000 2.545 165 A HA 0.606 4.885 4.320 -0.068 0.000 0.277 165 A C 0.719 178.413 177.584 0.184 0.000 1.301 165 A CA 0.301 52.447 52.037 0.180 0.000 0.935 165 A CB -0.027 19.017 19.000 0.073 0.000 1.093 165 A HN 0.655 nan 8.150 nan 0.000 0.519 166 A N -1.450 121.538 122.820 0.280 0.000 2.464 166 A HA 0.663 4.942 4.320 -0.068 0.000 0.268 166 A C 0.332 177.961 177.584 0.074 0.000 1.244 166 A CA -0.236 51.848 52.037 0.078 0.000 0.871 166 A CB -0.028 18.858 19.000 -0.189 0.000 1.400 166 A HN 0.733 nan 8.150 nan 0.000 0.455 167 H N -1.133 117.991 119.070 0.090 0.000 2.741 167 H HA -0.181 4.333 4.556 -0.069 0.000 0.305 167 H C 1.203 176.254 175.328 -0.462 0.000 1.169 167 H CA 1.091 57.065 56.048 -0.125 0.000 1.144 167 H CB -1.559 28.174 29.762 -0.049 0.000 1.397 167 H HN 2.172 nan 8.280 nan 0.000 0.409 168 G N -1.585 107.153 108.800 -0.103 0.000 2.203 168 G HA2 -0.376 3.542 3.960 -0.068 0.000 0.263 168 G HA3 -0.376 3.542 3.960 -0.068 0.000 0.263 168 G C 0.004 174.818 174.900 -0.143 0.000 1.012 168 G CA 0.771 45.821 45.100 -0.084 0.000 0.749 168 G HN 0.542 nan 8.290 nan 0.000 0.512 169 Y N -1.222 119.108 120.300 0.049 0.000 2.378 169 Y HA 0.547 5.056 4.550 -0.068 0.000 0.351 169 Y C 1.813 177.778 175.900 0.108 0.000 1.351 169 Y CA -0.886 57.231 58.100 0.028 0.000 1.616 169 Y CB -0.262 38.136 38.460 -0.103 0.000 1.622 169 Y HN -0.014 nan 8.280 nan 0.000 0.568 170 L N 0.470 121.918 121.223 0.376 0.000 1.978 170 L HA -0.278 4.021 4.340 -0.068 0.000 0.218 170 L C 1.924 179.025 176.870 0.385 0.000 1.075 170 L CA 2.283 57.313 54.840 0.316 0.000 0.767 170 L CB -0.886 41.331 42.059 0.263 0.000 0.890 170 L HN 0.755 nan 8.230 nan 0.000 0.434 171 I N -0.380 120.430 120.570 0.401 0.000 2.226 171 I HA -0.358 3.771 4.170 -0.068 0.000 0.245 171 I C 2.314 178.623 176.117 0.320 0.000 1.100 171 I CA 1.745 63.284 61.300 0.398 0.000 1.374 171 I CB -0.527 37.567 38.000 0.158 0.000 1.057 171 I HN 0.487 nan 8.210 nan 0.000 0.413 172 N N 0.729 119.577 118.700 0.247 0.000 2.223 172 N HA -0.218 4.481 4.740 -0.068 0.000 0.185 172 N C 1.726 177.351 175.510 0.192 0.000 1.016 172 N CA 1.017 54.192 53.050 0.209 0.000 0.863 172 N CB 0.129 38.708 38.487 0.153 0.000 0.983 172 N HN 0.390 nan 8.380 nan 0.000 0.429 173 E N -0.481 119.825 120.200 0.177 0.000 2.106 173 E HA -0.149 4.160 4.350 -0.068 0.000 0.192 173 E C 1.393 177.996 176.600 0.006 0.000 0.984 173 E CA 0.891 57.333 56.400 0.070 0.000 0.806 173 E CB -0.059 29.651 29.700 0.016 0.000 0.750 173 E HN 0.403 nan 8.360 nan 0.000 0.458 174 F N 0.215 120.175 119.950 0.017 0.000 2.234 174 F HA -0.139 4.346 4.527 -0.069 0.000 0.299 174 F C 1.904 177.739 175.800 0.057 0.000 1.087 174 F CA 0.519 58.525 58.000 0.010 0.000 1.340 174 F CB 0.011 39.020 39.000 0.015 0.000 1.031 174 F HN 0.039 nan 8.300 nan 0.000 0.500 175 L N -0.881 120.494 121.223 0.253 0.000 2.056 175 L HA -0.064 4.235 4.340 -0.068 0.000 0.207 175 L C 1.372 178.337 176.870 0.158 0.000 1.078 175 L CA 1.170 56.127 54.840 0.194 0.000 0.749 175 L CB -1.054 41.144 42.059 0.233 0.000 0.901 175 L HN -0.064 nan 8.230 nan 0.000 0.433 176 S N 0.697 116.473 115.700 0.127 0.000 2.489 176 S HA 0.221 4.650 4.470 -0.068 0.000 0.277 176 S C -1.495 173.121 174.600 0.028 0.000 1.230 176 S CA -1.359 56.888 58.200 0.078 0.000 1.053 176 S CB 0.909 64.153 63.200 0.074 0.000 0.955 176 S HN 0.032 nan 8.310 nan 0.000 0.488 177 P HA -0.067 nan 4.420 nan 0.000 0.225 177 P C 1.324 178.600 177.300 -0.041 0.000 1.148 177 P CA 0.394 63.490 63.100 -0.007 0.000 0.779 177 P CB 0.097 31.797 31.700 0.001 0.000 0.780 178 L N 0.535 121.722 121.223 -0.060 0.000 2.131 178 L HA -0.108 4.191 4.340 -0.068 0.000 0.210 178 L C 2.385 179.200 176.870 -0.092 0.000 1.092 178 L CA 2.208 56.978 54.840 -0.116 0.000 0.759 178 L CB -1.470 40.486 42.059 -0.172 0.000 0.903 178 L HN 0.129 nan 8.230 nan 0.000 0.435 179 S N -3.241 112.419 115.700 -0.067 0.000 2.554 179 S HA 0.157 4.586 4.470 -0.068 0.000 0.227 179 S C 0.884 175.411 174.600 -0.122 0.000 1.050 179 S CA -0.371 57.784 58.200 -0.076 0.000 0.927 179 S CB -0.081 63.093 63.200 -0.044 0.000 0.859 179 S HN 0.301 nan 8.310 nan 0.000 0.494 180 N N 2.126 120.757 118.700 -0.115 0.000 2.500 180 N HA 0.308 5.006 4.740 -0.068 0.000 0.236 180 N C -0.111 175.345 175.510 -0.091 0.000 1.022 180 N CA -0.267 52.691 53.050 -0.154 0.000 0.935 180 N CB 0.515 38.926 38.487 -0.127 0.000 1.147 180 N HN 0.057 nan 8.380 nan 0.000 0.512 181 R N 2.374 122.815 120.500 -0.097 0.000 2.546 181 R HA 0.223 4.522 4.340 -0.068 0.000 0.320 181 R C 0.120 176.393 176.300 -0.045 0.000 1.021 181 R CA -0.282 55.783 56.100 -0.058 0.000 1.088 181 R CB -0.101 30.166 30.300 -0.055 0.000 1.278 181 R HN 0.447 nan 8.270 nan 0.000 0.557 182 R N 0.811 121.279 120.500 -0.053 0.000 2.679 182 R HA 0.030 4.329 4.340 -0.068 0.000 0.268 182 R C 0.530 176.841 176.300 0.018 0.000 1.044 182 R CA 0.533 56.623 56.100 -0.017 0.000 1.105 182 R CB 0.426 30.729 30.300 0.004 0.000 0.989 182 R HN 0.121 nan 8.270 nan 0.000 0.447 183 Q N 0.702 120.518 119.800 0.026 0.000 2.155 183 Q HA 0.024 4.323 4.340 -0.068 0.000 0.220 183 Q C -0.670 175.355 176.000 0.042 0.000 0.819 183 Q CA -0.227 55.593 55.803 0.028 0.000 1.032 183 Q CB 0.634 29.381 28.738 0.015 0.000 1.151 183 Q HN 0.607 nan 8.270 nan 0.000 0.487 184 D N -0.656 119.787 120.400 0.072 0.000 2.541 184 D HA -0.056 4.543 4.640 -0.068 0.000 0.276 184 D C 0.797 177.139 176.300 0.070 0.000 1.190 184 D CA -0.431 53.620 54.000 0.084 0.000 1.095 184 D CB 0.078 40.958 40.800 0.133 0.000 1.173 184 D HN 0.103 nan 8.370 nan 0.000 0.604 185 E N -1.572 118.646 120.200 0.030 0.000 2.516 185 E HA -0.122 4.187 4.350 -0.068 0.000 0.199 185 E C 0.488 176.966 176.600 -0.203 0.000 1.069 185 E CA 0.683 57.016 56.400 -0.110 0.000 0.876 185 E CB -0.514 29.060 29.700 -0.211 0.000 0.843 185 E HN 0.413 nan 8.360 nan 0.000 0.530 186 Y N 0.590 120.946 120.300 0.093 0.000 2.467 186 Y HA 0.393 4.902 4.550 -0.068 0.000 0.250 186 Y C 0.931 176.918 175.900 0.144 0.000 1.155 186 Y CA 0.015 58.209 58.100 0.155 0.000 1.249 186 Y CB 1.512 40.119 38.460 0.245 0.000 1.146 186 Y HN 0.143 nan 8.280 nan 0.000 0.524 187 G N -2.485 106.422 108.800 0.178 0.000 2.682 187 G HA2 0.461 4.380 3.960 -0.068 0.000 0.290 187 G HA3 0.461 4.380 3.960 -0.068 0.000 0.290 187 G C 0.343 175.282 174.900 0.066 0.000 1.425 187 G CA -0.329 44.837 45.100 0.110 0.000 0.807 187 G HN 0.269 nan 8.290 nan 0.000 0.482 188 G N -1.439 107.390 108.800 0.048 0.000 2.176 188 G HA2 0.221 4.140 3.960 -0.068 0.000 0.232 188 G HA3 0.221 4.140 3.960 -0.068 0.000 0.232 188 G C 0.457 175.377 174.900 0.033 0.000 0.986 188 G CA 1.148 46.267 45.100 0.032 0.000 0.643 188 G HN 2.494 nan 8.290 nan 0.000 0.522 189 S N -1.911 113.818 115.700 0.048 0.000 2.578 189 S HA 0.715 5.144 4.470 -0.068 0.000 0.272 189 S C -2.142 172.509 174.600 0.085 0.000 1.145 189 S CA -0.190 58.039 58.200 0.048 0.000 0.835 189 S CB 1.824 65.045 63.200 0.034 0.000 1.104 189 S HN -0.085 nan 8.310 nan 0.000 0.458 190 P HA -0.098 nan 4.420 nan 0.000 0.215 190 P C 0.980 178.424 177.300 0.240 0.000 1.157 190 P CA 1.683 64.882 63.100 0.166 0.000 0.874 190 P CB -0.017 31.717 31.700 0.057 0.000 0.790 191 E N -0.850 119.431 120.200 0.136 0.000 2.051 191 E HA -0.162 4.147 4.350 -0.068 0.000 0.192 191 E C 1.861 178.531 176.600 0.117 0.000 0.991 191 E CA 1.206 57.673 56.400 0.113 0.000 0.799 191 E CB -0.964 28.764 29.700 0.047 0.000 0.748 191 E HN 0.233 nan 8.360 nan 0.000 0.449 192 N N 0.406 119.156 118.700 0.083 0.000 2.142 192 N HA -0.078 4.621 4.740 -0.068 0.000 0.186 192 N C 1.504 177.095 175.510 0.135 0.000 1.023 192 N CA 0.866 53.951 53.050 0.058 0.000 0.852 192 N CB -0.110 38.402 38.487 0.041 0.000 0.998 192 N HN 0.082 nan 8.380 nan 0.000 0.424 193 R N -0.794 119.806 120.500 0.168 0.000 2.189 193 R HA -0.082 4.217 4.340 -0.068 0.000 0.223 193 R C 1.456 177.851 176.300 0.158 0.000 1.092 193 R CA 0.638 56.861 56.100 0.205 0.000 0.989 193 R CB -0.192 30.218 30.300 0.184 0.000 0.876 193 R HN 0.370 nan 8.270 nan 0.000 0.457 194 Y N 1.006 121.261 120.300 -0.076 0.000 2.490 194 Y HA -0.007 4.502 4.550 -0.068 0.000 0.285 194 Y C 2.347 178.173 175.900 -0.123 0.000 1.117 194 Y CA 0.583 58.504 58.100 -0.298 0.000 1.262 194 Y CB 0.019 38.161 38.460 -0.531 0.000 1.043 194 Y HN -0.163 nan 8.280 nan 0.000 0.553 195 R N -0.372 120.147 120.500 0.032 0.000 2.112 195 R HA -0.279 4.020 4.340 -0.068 0.000 0.242 195 R C 2.081 178.359 176.300 -0.035 0.000 1.137 195 R CA 2.284 58.376 56.100 -0.014 0.000 0.944 195 R CB -0.897 29.331 30.300 -0.120 0.000 0.857 195 R HN 0.440 nan 8.270 nan 0.000 0.435 196 F N 1.086 120.974 119.950 -0.103 0.000 2.095 196 F HA -0.239 4.247 4.527 -0.069 0.000 0.298 196 F C 1.949 177.494 175.800 -0.425 0.000 1.104 196 F CA 1.547 59.357 58.000 -0.317 0.000 1.232 196 F CB -0.643 37.862 39.000 -0.825 0.000 0.987 196 F HN 0.130 nan 8.300 nan 0.000 0.475 197 L N 0.735 121.619 121.223 -0.565 0.000 2.046 197 L HA 0.004 4.303 4.340 -0.068 0.000 0.208 197 L C 2.470 178.907 176.870 -0.721 0.000 1.077 197 L CA 2.272 56.674 54.840 -0.729 0.000 0.747 197 L CB -1.736 39.881 42.059 -0.735 0.000 0.896 197 L HN 0.219 nan 8.230 nan 0.000 0.432 198 G N -1.097 107.230 108.800 -0.787 0.000 2.440 198 G HA2 -0.253 3.666 3.960 -0.068 0.000 0.218 198 G HA3 -0.253 3.666 3.960 -0.068 0.000 0.218 198 G C 1.438 176.188 174.900 -0.250 0.000 1.154 198 G CA 0.824 45.684 45.100 -0.400 0.000 0.767 198 G HN 0.570 nan 8.290 nan 0.000 0.552 199 E N -0.088 119.945 120.200 -0.278 0.000 2.152 199 E HA -0.031 4.278 4.350 -0.068 0.000 0.192 199 E C 2.709 179.138 176.600 -0.286 0.000 0.983 199 E CA 0.606 56.882 56.400 -0.207 0.000 0.818 199 E CB -0.036 29.588 29.700 -0.127 0.000 0.758 199 E HN 0.323 nan 8.360 nan 0.000 0.467 200 V N 1.648 121.261 119.914 -0.502 0.000 2.358 200 V HA -0.250 3.829 4.120 -0.068 0.000 0.246 200 V C 2.251 178.153 176.094 -0.320 0.000 1.047 200 V CA 1.445 63.424 62.300 -0.535 0.000 1.035 200 V CB -0.374 30.878 31.823 -0.952 0.000 0.658 200 V HN 0.248 nan 8.190 nan 0.000 0.452 201 I N 0.086 120.487 120.570 -0.282 0.000 2.163 201 I HA -0.249 3.880 4.170 -0.068 0.000 0.243 201 I C 2.356 178.437 176.117 -0.061 0.000 1.085 201 I CA 1.732 62.950 61.300 -0.137 0.000 1.347 201 I CB -0.542 37.399 38.000 -0.098 0.000 1.044 201 I HN 0.313 nan 8.210 nan 0.000 0.408 202 D N 1.055 121.414 120.400 -0.068 0.000 2.104 202 D HA -0.171 4.428 4.640 -0.068 0.000 0.194 202 D C 2.251 178.544 176.300 -0.011 0.000 0.994 202 D CA 1.703 55.688 54.000 -0.025 0.000 0.830 202 D CB -0.235 40.548 40.800 -0.027 0.000 0.959 202 D HN 0.362 nan 8.370 nan 0.000 0.452 203 A N 0.579 123.378 122.820 -0.035 0.000 1.902 203 A HA -0.145 4.134 4.320 -0.068 0.000 0.217 203 A C 2.565 180.168 177.584 0.032 0.000 1.181 203 A CA 1.315 53.350 52.037 -0.004 0.000 0.623 203 A CB -0.775 18.213 19.000 -0.020 0.000 0.818 203 A HN 0.154 nan 8.150 nan 0.000 0.443 204 V N 0.049 119.979 119.914 0.027 0.000 2.343 204 V HA -0.205 3.874 4.120 -0.068 0.000 0.247 204 V C 2.628 178.817 176.094 0.159 0.000 1.051 204 V CA 1.913 64.263 62.300 0.083 0.000 1.036 204 V CB -0.754 31.103 31.823 0.056 0.000 0.654 204 V HN 0.443 nan 8.190 nan 0.000 0.451 205 R N -0.086 120.486 120.500 0.120 0.000 2.237 205 R HA -0.088 4.211 4.340 -0.068 0.000 0.219 205 R C 2.095 178.445 176.300 0.085 0.000 1.080 205 R CA 0.756 56.927 56.100 0.118 0.000 0.995 205 R CB -0.306 30.037 30.300 0.072 0.000 0.875 205 R HN 0.657 nan 8.270 nan 0.000 0.462 206 E N 0.042 120.286 120.200 0.074 0.000 2.150 206 E HA -0.117 4.192 4.350 -0.068 0.000 0.193 206 E C 1.567 178.212 176.600 0.075 0.000 0.985 206 E CA 1.523 57.958 56.400 0.058 0.000 0.814 206 E CB 0.242 29.970 29.700 0.046 0.000 0.752 206 E HN 0.216 nan 8.360 nan 0.000 0.466 207 V N -3.424 116.562 119.914 0.119 0.000 3.477 207 V HA 0.239 4.318 4.120 -0.068 0.000 0.297 207 V C -0.113 176.131 176.094 0.251 0.000 1.433 207 V CA -0.692 61.695 62.300 0.144 0.000 1.052 207 V CB 0.137 32.037 31.823 0.129 0.000 0.895 207 V HN 0.225 nan 8.190 nan 0.000 0.438 208 W N 2.655 123.962 121.300 0.012 0.000 2.968 208 W HA 0.459 5.078 4.660 -0.068 0.000 0.337 208 W C -1.206 175.321 176.519 0.013 0.000 1.060 208 W CA -0.247 57.106 57.345 0.012 0.000 1.240 208 W CB 2.244 31.711 29.460 0.012 0.000 1.370 208 W HN 0.388 nan 8.180 nan 0.000 0.459 209 D N 2.907 122.918 120.400 -0.649 0.000 2.469 209 D HA 0.132 4.731 4.640 -0.068 0.000 0.215 209 D C 1.065 176.888 176.300 -0.795 0.000 1.154 209 D CA -0.182 53.487 54.000 -0.551 0.000 0.832 209 D CB 0.998 41.622 40.800 -0.293 0.000 1.008 209 D HN 0.348 nan 8.370 nan 0.000 0.506 210 G N 1.679 109.464 108.800 -1.692 0.000 2.588 210 G HA2 0.337 4.256 3.960 -0.068 0.000 0.278 210 G HA3 0.337 4.256 3.960 -0.068 0.000 0.278 210 G C -2.603 172.107 174.900 -0.318 0.000 1.307 210 G CA -1.054 43.372 45.100 -1.124 0.000 1.016 210 G HN -0.133 nan 8.290 nan 0.000 0.503 211 P HA 0.114 nan 4.420 nan 0.000 0.262 211 P C -0.654 176.911 177.300 0.441 0.000 1.182 211 P CA 0.090 63.340 63.100 0.250 0.000 0.761 211 P CB 0.642 32.460 31.700 0.198 0.000 0.795 212 L N 5.898 127.384 121.223 0.438 0.000 2.349 212 L HA 0.564 4.863 4.340 -0.068 0.000 0.278 212 L C -1.397 175.818 176.870 0.576 0.000 0.996 212 L CA -0.503 54.601 54.840 0.441 0.000 0.825 212 L CB 0.290 42.569 42.059 0.367 0.000 1.243 212 L HN 0.085 nan 8.230 nan 0.000 0.412 213 F N 4.257 124.285 119.950 0.131 0.000 2.458 213 F HA 0.697 5.184 4.527 -0.067 0.000 0.330 213 F C 0.046 175.873 175.800 0.046 0.000 1.082 213 F CA -1.179 56.880 58.000 0.097 0.000 0.995 213 F CB 2.104 41.175 39.000 0.118 0.000 1.170 213 F HN 0.085 nan 8.300 nan 0.000 0.478 214 V N 2.936 122.953 119.914 0.171 0.000 2.531 214 V HA 0.475 4.554 4.120 -0.068 0.000 0.301 214 V C -0.408 175.688 176.094 0.003 0.000 1.034 214 V CA -1.013 61.332 62.300 0.074 0.000 0.865 214 V CB 2.033 33.884 31.823 0.047 0.000 0.995 214 V HN 0.649 nan 8.190 nan 0.000 0.424 215 R N 5.232 125.724 120.500 -0.013 0.000 2.255 215 R HA 0.750 5.049 4.340 -0.068 0.000 0.326 215 R C -0.632 175.612 176.300 -0.094 0.000 0.986 215 R CA -0.363 55.672 56.100 -0.108 0.000 0.847 215 R CB 0.945 31.130 30.300 -0.192 0.000 1.111 215 R HN 0.842 nan 8.270 nan 0.000 0.452 216 I N -0.241 120.226 120.570 -0.173 0.000 2.846 216 I HA 0.516 4.645 4.170 -0.068 0.000 0.307 216 I C -0.705 175.221 176.117 -0.319 0.000 1.053 216 I CA -0.878 60.287 61.300 -0.224 0.000 1.050 216 I CB 2.672 40.466 38.000 -0.344 0.000 1.239 216 I HN 0.357 nan 8.210 nan 0.000 0.439 217 S N 3.150 118.654 115.700 -0.326 0.000 2.464 217 S HA 0.441 4.870 4.470 -0.068 0.000 0.313 217 S C 1.064 175.303 174.600 -0.602 0.000 1.078 217 S CA -0.277 57.745 58.200 -0.298 0.000 1.096 217 S CB 1.139 64.297 63.200 -0.069 0.000 1.032 217 S HN 0.807 nan 8.310 nan 0.000 0.498 218 A N 2.838 125.219 122.820 -0.733 0.000 2.076 218 A HA 0.052 4.331 4.320 -0.068 0.000 0.220 218 A C 1.262 178.409 177.584 -0.728 0.000 1.160 218 A CA 0.962 52.449 52.037 -0.917 0.000 0.653 218 A CB 0.021 18.452 19.000 -0.948 0.000 0.801 218 A HN 0.592 nan 8.150 nan 0.000 0.455 219 S N -2.000 113.272 115.700 -0.713 0.000 2.546 219 S HA 0.471 4.900 4.470 -0.068 0.000 0.274 219 S C -0.791 173.550 174.600 -0.432 0.000 1.121 219 S CA -0.649 57.187 58.200 -0.608 0.000 0.887 219 S CB 1.381 64.009 63.200 -0.953 0.000 1.094 219 S HN 0.177 nan 8.310 nan 0.000 0.474 220 D N 1.514 121.787 120.400 -0.212 0.000 2.360 220 D HA 0.158 4.757 4.640 -0.068 0.000 0.210 220 D C -0.400 175.983 176.300 0.138 0.000 1.047 220 D CA 0.397 54.397 54.000 -0.000 0.000 0.854 220 D CB -0.193 40.649 40.800 0.069 0.000 0.936 220 D HN 0.635 nan 8.370 nan 0.000 0.514 221 Y N 0.150 120.525 120.300 0.125 0.000 3.305 221 Y HA -0.294 4.215 4.550 -0.069 0.000 0.212 221 Y C 0.245 176.236 175.900 0.150 0.000 1.248 221 Y CA 0.564 58.744 58.100 0.133 0.000 1.359 221 Y CB -2.412 36.128 38.460 0.132 0.000 1.407 221 Y HN 0.225 nan 8.280 nan 0.000 0.572 222 H N -0.923 118.221 119.070 0.123 0.000 2.894 222 H HA 0.276 4.791 4.556 -0.069 0.000 0.367 222 H C -2.118 173.241 175.328 0.053 0.000 1.144 222 H CA -1.992 54.106 56.048 0.083 0.000 1.180 222 H CB 2.613 32.411 29.762 0.061 0.000 1.758 222 H HN -0.219 nan 8.280 nan 0.000 0.541 223 P HA -0.104 nan 4.420 nan 0.000 0.216 223 P C 0.302 177.679 177.300 0.129 0.000 1.150 223 P CA 1.237 64.326 63.100 -0.018 0.000 0.843 223 P CB 0.430 32.057 31.700 -0.121 0.000 0.787 224 D N -1.371 119.245 120.400 0.360 0.000 2.342 224 D HA 0.165 4.764 4.640 -0.068 0.000 0.221 224 D C 1.218 177.610 176.300 0.155 0.000 1.101 224 D CA 0.265 54.404 54.000 0.233 0.000 0.837 224 D CB 0.058 40.983 40.800 0.208 0.000 0.938 224 D HN 0.125 nan 8.370 nan 0.000 0.508 225 G N 0.107 109.022 108.800 0.191 0.000 2.583 225 G HA2 0.455 4.373 3.960 -0.068 0.000 0.280 225 G HA3 0.455 4.373 3.960 -0.068 0.000 0.280 225 G C -0.361 174.569 174.900 0.051 0.000 1.376 225 G CA -0.432 44.720 45.100 0.087 0.000 1.043 225 G HN -0.041 nan 8.290 nan 0.000 0.538 226 L N 0.443 121.689 121.223 0.039 0.000 2.418 226 L HA 0.518 4.817 4.340 -0.068 0.000 0.265 226 L C 1.189 178.058 176.870 -0.002 0.000 1.143 226 L CA -0.311 54.540 54.840 0.019 0.000 0.809 226 L CB 1.199 43.304 42.059 0.078 0.000 1.124 226 L HN 0.783 nan 8.230 nan 0.000 0.456 227 T N -1.591 112.952 114.554 -0.019 0.000 2.926 227 T HA 0.649 4.958 4.350 -0.068 0.000 0.289 227 T C 1.007 175.693 174.700 -0.024 0.000 1.054 227 T CA -0.206 61.864 62.100 -0.050 0.000 1.015 227 T CB 1.325 70.183 68.868 -0.017 0.000 1.167 227 T HN 0.533 nan 8.240 nan 0.000 0.526 228 A N 0.758 123.520 122.820 -0.098 0.000 1.948 228 A HA -0.116 4.163 4.320 -0.068 0.000 0.220 228 A C 2.192 179.802 177.584 0.044 0.000 1.177 228 A CA 1.831 53.831 52.037 -0.061 0.000 0.636 228 A CB -0.978 18.057 19.000 0.057 0.000 0.815 228 A HN 0.906 nan 8.150 nan 0.000 0.449 229 K N -0.404 120.007 120.400 0.019 0.000 2.211 229 K HA -0.112 4.167 4.320 -0.068 0.000 0.203 229 K C 1.246 177.796 176.600 -0.084 0.000 1.050 229 K CA 1.230 57.510 56.287 -0.012 0.000 0.945 229 K CB -0.135 32.357 32.500 -0.013 0.000 0.732 229 K HN 0.425 nan 8.250 nan 0.000 0.451 230 D N -0.188 120.133 120.400 -0.131 0.000 2.219 230 D HA -0.144 4.455 4.640 -0.068 0.000 0.205 230 D C 1.205 177.175 176.300 -0.549 0.000 0.970 230 D CA 1.212 55.008 54.000 -0.340 0.000 0.851 230 D CB -0.017 40.565 40.800 -0.362 0.000 0.943 230 D HN 0.290 nan 8.370 nan 0.000 0.488 231 Y N 0.151 120.300 120.300 -0.252 0.000 2.511 231 Y HA -0.003 4.507 4.550 -0.068 0.000 0.279 231 Y C 2.190 178.037 175.900 -0.088 0.000 1.157 231 Y CA -0.111 57.901 58.100 -0.148 0.000 1.300 231 Y CB 0.238 38.676 38.460 -0.037 0.000 1.052 231 Y HN -0.196 nan 8.280 nan 0.000 0.529 232 V N 1.030 120.939 119.914 -0.009 0.000 2.307 232 V HA -0.208 3.871 4.120 -0.068 0.000 0.245 232 V C -0.449 175.625 176.094 -0.033 0.000 1.045 232 V CA 1.851 64.149 62.300 -0.004 0.000 1.024 232 V CB -1.460 30.351 31.823 -0.020 0.000 0.651 232 V HN 0.257 nan 8.190 nan 0.000 0.449 233 P HA -0.136 nan 4.420 nan 0.000 0.217 233 P C 1.439 178.719 177.300 -0.034 0.000 1.150 233 P CA 1.392 64.423 63.100 -0.114 0.000 0.832 233 P CB -0.126 31.451 31.700 -0.205 0.000 0.787 234 Y N 0.048 120.263 120.300 -0.141 0.000 2.224 234 Y HA -0.053 4.456 4.550 -0.069 0.000 0.289 234 Y C 2.567 178.460 175.900 -0.011 0.000 1.146 234 Y CA 0.401 58.410 58.100 -0.151 0.000 1.182 234 Y CB -1.763 36.722 38.460 0.042 0.000 0.983 234 Y HN -0.082 nan 8.280 nan 0.000 0.524 235 A N 0.002 122.947 122.820 0.208 0.000 1.930 235 A HA -0.170 4.109 4.320 -0.068 0.000 0.217 235 A C 2.284 179.915 177.584 0.077 0.000 1.175 235 A CA 1.452 53.575 52.037 0.143 0.000 0.627 235 A CB -0.481 18.584 19.000 0.109 0.000 0.815 235 A HN 0.373 nan 8.150 nan 0.000 0.443 236 K N -0.836 119.588 120.400 0.040 0.000 2.057 236 K HA -0.176 4.103 4.320 -0.068 0.000 0.207 236 K C 2.344 178.946 176.600 0.004 0.000 1.049 236 K CA 1.607 57.901 56.287 0.012 0.000 0.931 236 K CB -0.125 32.369 32.500 -0.011 0.000 0.714 236 K HN 0.324 nan 8.250 nan 0.000 0.440 237 R N 1.220 121.703 120.500 -0.028 0.000 2.066 237 R HA 0.026 4.325 4.340 -0.068 0.000 0.232 237 R C 2.059 178.394 176.300 0.058 0.000 1.131 237 R CA 1.508 57.579 56.100 -0.048 0.000 0.955 237 R CB -0.333 29.804 30.300 -0.272 0.000 0.851 237 R HN 0.114 nan 8.270 nan 0.000 0.432 238 M N 0.445 120.120 119.600 0.125 0.000 2.144 238 M HA -0.244 4.195 4.480 -0.068 0.000 0.260 238 M C 2.286 178.643 176.300 0.095 0.000 1.067 238 M CA 2.008 57.400 55.300 0.154 0.000 1.095 238 M CB -0.357 32.343 32.600 0.166 0.000 1.365 238 M HN 0.157 nan 8.290 nan 0.000 0.406 239 K N 0.682 121.125 120.400 0.071 0.000 2.026 239 K HA -0.195 4.084 4.320 -0.068 0.000 0.208 239 K C 1.594 178.221 176.600 0.045 0.000 1.048 239 K CA 1.662 57.982 56.287 0.054 0.000 0.929 239 K CB -0.033 32.491 32.500 0.040 0.000 0.713 239 K HN 0.407 nan 8.250 nan 0.000 0.439 240 E N 0.214 120.437 120.200 0.038 0.000 2.204 240 E HA -0.181 4.128 4.350 -0.068 0.000 0.195 240 E C 1.828 178.450 176.600 0.037 0.000 0.990 240 E CA 0.956 57.373 56.400 0.029 0.000 0.821 240 E CB 0.110 29.820 29.700 0.018 0.000 0.750 240 E HN 0.429 nan 8.360 nan 0.000 0.477 241 Q N -0.699 119.133 119.800 0.053 0.000 2.444 241 Q HA 0.071 4.370 4.340 -0.068 0.000 0.206 241 Q C 0.787 176.818 176.000 0.052 0.000 0.948 241 Q CA 0.485 56.320 55.803 0.053 0.000 0.946 241 Q CB 0.906 29.686 28.738 0.070 0.000 1.027 241 Q HN 0.377 nan 8.270 nan 0.000 0.513 242 G N 0.633 109.466 108.800 0.055 0.000 2.131 242 G HA2 -0.210 3.709 3.960 -0.068 0.000 0.201 242 G HA3 -0.210 3.709 3.960 -0.068 0.000 0.201 242 G C 0.012 174.964 174.900 0.086 0.000 1.000 242 G CA -0.267 44.867 45.100 0.057 0.000 0.680 242 G HN 0.183 nan 8.290 nan 0.000 0.514 243 V N 1.306 121.276 119.914 0.094 0.000 2.508 243 V HA 0.224 4.303 4.120 -0.068 0.000 0.281 243 V C 1.193 177.360 176.094 0.121 0.000 1.041 243 V CA 0.471 62.844 62.300 0.122 0.000 1.016 243 V CB 1.349 33.237 31.823 0.107 0.000 0.984 243 V HN 0.325 nan 8.190 nan 0.000 0.478 244 D N 3.348 123.851 120.400 0.173 0.000 2.240 244 D HA 0.157 4.756 4.640 -0.068 0.000 0.206 244 D C 0.269 176.631 176.300 0.103 0.000 0.963 244 D CA 0.854 54.953 54.000 0.164 0.000 0.863 244 D CB 0.964 41.914 40.800 0.251 0.000 0.973 244 D HN 0.392 nan 8.370 nan 0.000 0.501 245 L N 0.314 121.552 121.223 0.025 0.000 2.505 245 L HA 0.297 4.596 4.340 -0.068 0.000 0.259 245 L C -1.783 174.944 176.870 -0.238 0.000 0.952 245 L CA -0.642 54.081 54.840 -0.196 0.000 0.840 245 L CB 2.526 44.272 42.059 -0.521 0.000 1.358 245 L HN -0.379 nan 8.230 nan 0.000 0.409 246 V N 2.741 122.537 119.914 -0.196 0.000 2.350 246 V HA 0.275 4.354 4.120 -0.068 0.000 0.276 246 V C -0.461 175.467 176.094 -0.278 0.000 1.028 246 V CA -0.411 61.788 62.300 -0.168 0.000 0.860 246 V CB 1.146 32.917 31.823 -0.086 0.000 0.990 246 V HN 0.671 nan 8.190 nan 0.000 0.453 247 D N 4.904 125.120 120.400 -0.306 0.000 2.374 247 D HA 0.165 4.764 4.640 -0.068 0.000 0.240 247 D C -0.280 175.801 176.300 -0.365 0.000 1.229 247 D CA -0.001 53.721 54.000 -0.463 0.000 0.895 247 D CB 1.189 41.762 40.800 -0.380 0.000 1.046 247 D HN 0.278 nan 8.370 nan 0.000 0.498 248 V N 3.865 123.566 119.914 -0.354 0.000 2.353 248 V HA 0.266 4.345 4.120 -0.068 0.000 0.264 248 V C 0.811 176.784 176.094 -0.202 0.000 1.049 248 V CA -0.340 61.813 62.300 -0.244 0.000 0.896 248 V CB 0.625 32.352 31.823 -0.161 0.000 1.025 248 V HN 0.500 nan 8.190 nan 0.000 0.475 249 S N 3.520 119.110 115.700 -0.183 0.000 2.702 249 S HA 0.922 5.351 4.470 -0.068 0.000 0.272 249 S C -0.084 174.482 174.600 -0.055 0.000 1.068 249 S CA 0.213 58.372 58.200 -0.068 0.000 0.964 249 S CB 1.821 65.036 63.200 0.025 0.000 1.307 249 S HN 1.142 nan 8.310 nan 0.000 0.567 250 S N -1.124 114.631 115.700 0.091 0.000 2.597 250 S HA 0.635 5.064 4.470 -0.068 0.000 0.274 250 S C -0.156 174.628 174.600 0.306 0.000 1.132 250 S CA -0.044 58.198 58.200 0.069 0.000 0.835 250 S CB 0.365 63.600 63.200 0.057 0.000 1.092 250 S HN 2.292 nan 8.310 nan 0.000 0.457 251 G N 0.638 109.591 108.800 0.255 0.000 2.795 251 G HA2 0.405 4.324 3.960 -0.068 0.000 0.664 251 G HA3 0.405 4.324 3.960 -0.068 0.000 0.664 251 G C 0.492 175.558 174.900 0.277 0.000 1.381 251 G CA 0.931 46.278 45.100 0.411 0.000 0.853 251 G HN 2.649 nan 8.290 nan 0.000 0.545 252 A N -2.194 120.781 122.820 0.257 0.000 3.330 252 A HA -0.096 4.182 4.320 -0.068 0.000 0.248 252 A C 1.805 179.523 177.584 0.224 0.000 1.237 252 A CA 1.585 53.741 52.037 0.198 0.000 1.268 252 A CB -1.870 17.173 19.000 0.070 0.000 1.128 252 A HN 2.490 nan 8.150 nan 0.000 0.922 253 I N -0.082 120.615 120.570 0.211 0.000 2.315 253 I HA 0.157 4.286 4.170 -0.068 0.000 0.248 253 I C 0.986 177.265 176.117 0.269 0.000 1.117 253 I CA 2.418 63.834 61.300 0.193 0.000 1.404 253 I CB 0.330 38.401 38.000 0.118 0.000 1.071 253 I HN 1.114 nan 8.210 nan 0.000 0.419 254 V N -3.958 116.066 119.914 0.183 0.000 3.181 254 V HA 0.639 4.718 4.120 -0.068 0.000 0.308 254 V C -2.771 173.268 176.094 -0.092 0.000 1.214 254 V CA -2.099 60.122 62.300 -0.132 0.000 1.053 254 V CB 0.630 32.344 31.823 -0.182 0.000 1.069 254 V HN -0.135 nan 8.190 nan 0.000 0.441 255 P HA 0.591 nan 4.420 nan 0.000 0.267 255 P C -0.529 176.776 177.300 0.008 0.000 1.205 255 P CA 0.596 63.640 63.100 -0.094 0.000 0.765 255 P CB 0.725 32.314 31.700 -0.185 0.000 0.828 256 A N 2.987 125.844 122.820 0.061 0.000 2.605 256 A HA 0.545 4.824 4.320 -0.068 0.000 0.294 256 A C -0.902 176.691 177.584 0.016 0.000 1.062 256 A CA -0.992 51.086 52.037 0.068 0.000 0.682 256 A CB 1.261 20.352 19.000 0.152 0.000 1.278 256 A HN 0.593 nan 8.150 nan 0.000 0.410 257 R N 1.207 121.702 120.500 -0.007 0.000 2.234 257 R HA 0.674 4.973 4.340 -0.068 0.000 0.324 257 R C -0.670 175.552 176.300 -0.130 0.000 1.054 257 R CA -0.174 55.895 56.100 -0.052 0.000 0.912 257 R CB 0.390 30.672 30.300 -0.030 0.000 1.030 257 R HN 0.629 nan 8.270 nan 0.000 0.455 258 M N 2.519 121.994 119.600 -0.209 0.000 2.364 258 M HA 0.201 4.640 4.480 -0.068 0.000 0.334 258 M C -0.403 175.756 176.300 -0.235 0.000 1.107 258 M CA -0.968 54.103 55.300 -0.380 0.000 0.988 258 M CB 2.093 34.377 32.600 -0.526 0.000 1.673 258 M HN 0.542 nan 8.290 nan 0.000 0.441 259 N N 2.543 121.147 118.700 -0.160 0.000 2.415 259 N HA 0.255 4.954 4.740 -0.068 0.000 0.250 259 N C -1.641 173.790 175.510 -0.132 0.000 1.127 259 N CA -0.082 52.948 53.050 -0.033 0.000 0.945 259 N CB 0.472 39.037 38.487 0.129 0.000 1.196 259 N HN 0.431 nan 8.380 nan 0.000 0.499 260 V N 5.520 125.269 119.914 -0.275 0.000 2.439 260 V HA 0.460 4.539 4.120 -0.068 0.000 0.282 260 V C -0.517 175.415 176.094 -0.269 0.000 1.039 260 V CA -0.267 61.649 62.300 -0.640 0.000 0.913 260 V CB -0.172 31.295 31.823 -0.593 0.000 0.983 260 V HN 0.640 nan 8.190 nan 0.000 0.460 261 Y N 3.449 123.578 120.300 -0.286 0.000 2.713 261 Y HA 0.671 5.180 4.550 -0.068 0.000 0.335 261 Y C -3.212 172.746 175.900 0.096 0.000 1.222 261 Y CA -3.490 54.580 58.100 -0.050 0.000 1.061 261 Y CB 0.809 39.266 38.460 -0.005 0.000 1.314 261 Y HN 0.347 nan 8.280 nan 0.000 0.453 262 P HA 0.183 nan 4.420 nan 0.000 0.261 262 P C 0.655 178.114 177.300 0.265 0.000 1.183 262 P CA 2.311 65.556 63.100 0.242 0.000 0.761 262 P CB 0.436 32.262 31.700 0.210 0.000 0.785 263 G N 3.477 112.370 108.800 0.154 0.000 2.249 263 G HA2 -0.319 3.600 3.960 -0.068 0.000 0.273 263 G HA3 -0.319 3.600 3.960 -0.068 0.000 0.273 263 G C 0.587 175.464 174.900 -0.038 0.000 1.036 263 G CA 0.533 45.668 45.100 0.058 0.000 0.824 263 G HN 0.661 nan 8.290 nan 0.000 0.504 264 Y N -1.663 118.402 120.300 -0.392 0.000 2.574 264 Y HA 0.231 4.740 4.550 -0.069 0.000 0.294 264 Y C 1.989 177.653 175.900 -0.393 0.000 1.142 264 Y CA 1.509 59.139 58.100 -0.783 0.000 1.314 264 Y CB 0.037 37.655 38.460 -1.404 0.000 0.991 264 Y HN 0.433 nan 8.280 nan 0.000 0.555 265 Q N -0.400 118.940 119.800 -0.767 0.000 2.217 265 Q HA 0.168 4.467 4.340 -0.068 0.000 0.217 265 Q C 1.765 177.561 176.000 -0.339 0.000 0.844 265 Q CA 0.128 55.593 55.803 -0.563 0.000 0.957 265 Q CB 0.682 29.113 28.738 -0.512 0.000 1.127 265 Q HN 0.418 nan 8.270 nan 0.000 0.503 266 V N 1.624 121.370 119.914 -0.279 0.000 2.343 266 V HA -0.172 3.907 4.120 -0.068 0.000 0.247 266 V C -0.868 175.130 176.094 -0.160 0.000 1.051 266 V CA 1.840 64.042 62.300 -0.163 0.000 1.036 266 V CB -1.226 30.543 31.823 -0.091 0.000 0.654 266 V HN 0.239 nan 8.190 nan 0.000 0.451 267 P HA -0.126 nan 4.420 nan 0.000 0.218 267 P C 1.501 178.732 177.300 -0.116 0.000 1.148 267 P CA 1.440 64.420 63.100 -0.200 0.000 0.822 267 P CB -0.122 31.406 31.700 -0.287 0.000 0.784 268 F N 0.168 120.080 119.950 -0.063 0.000 2.146 268 F HA -0.055 4.430 4.527 -0.069 0.000 0.298 268 F C 2.478 178.220 175.800 -0.096 0.000 1.096 268 F CA 0.782 58.731 58.000 -0.085 0.000 1.275 268 F CB -1.850 37.073 39.000 -0.128 0.000 1.008 268 F HN -0.102 nan 8.300 nan 0.000 0.480 269 A N -0.355 122.499 122.820 0.055 0.000 1.902 269 A HA -0.235 4.043 4.320 -0.068 0.000 0.217 269 A C 2.233 179.804 177.584 -0.021 0.000 1.181 269 A CA 1.901 53.922 52.037 -0.027 0.000 0.623 269 A CB -0.884 18.067 19.000 -0.082 0.000 0.818 269 A HN 0.444 nan 8.150 nan 0.000 0.443 270 E N -0.469 119.721 120.200 -0.016 0.000 2.107 270 E HA -0.087 4.222 4.350 -0.068 0.000 0.191 270 E C 1.952 178.557 176.600 0.008 0.000 0.982 270 E CA 0.531 56.924 56.400 -0.013 0.000 0.809 270 E CB -0.156 29.532 29.700 -0.019 0.000 0.756 270 E HN 0.553 nan 8.360 nan 0.000 0.459 271 L N 0.641 121.883 121.223 0.032 0.000 1.971 271 L HA -0.236 4.063 4.340 -0.068 0.000 0.215 271 L C 2.274 179.166 176.870 0.036 0.000 1.072 271 L CA 1.512 56.381 54.840 0.048 0.000 0.758 271 L CB -0.315 41.804 42.059 0.099 0.000 0.889 271 L HN 0.271 nan 8.230 nan 0.000 0.433 272 I N -0.092 120.500 120.570 0.037 0.000 2.226 272 I HA -0.286 3.843 4.170 -0.068 0.000 0.245 272 I C 2.766 178.890 176.117 0.012 0.000 1.100 272 I CA 1.288 62.603 61.300 0.026 0.000 1.374 272 I CB -0.629 37.380 38.000 0.015 0.000 1.057 272 I HN 0.248 nan 8.210 nan 0.000 0.413 273 R N 0.560 121.060 120.500 -0.000 0.000 2.083 273 R HA -0.159 4.140 4.340 -0.068 0.000 0.237 273 R C 2.368 178.671 176.300 0.005 0.000 1.137 273 R CA 1.650 57.747 56.100 -0.004 0.000 0.951 273 R CB -0.085 30.205 30.300 -0.016 0.000 0.851 273 R HN 0.284 nan 8.270 nan 0.000 0.434 274 R N -0.629 119.874 120.500 0.006 0.000 2.140 274 R HA 0.026 4.325 4.340 -0.068 0.000 0.213 274 R C 1.985 178.290 176.300 0.009 0.000 1.059 274 R CA 0.649 56.753 56.100 0.008 0.000 1.000 274 R CB 0.123 30.427 30.300 0.006 0.000 0.910 274 R HN 0.226 nan 8.270 nan 0.000 0.455 275 E N 0.565 120.771 120.200 0.011 0.000 2.140 275 E HA 0.025 4.334 4.350 -0.068 0.000 0.191 275 E C 1.535 178.140 176.600 0.008 0.000 0.973 275 E CA 0.902 57.307 56.400 0.009 0.000 0.829 275 E CB 0.228 29.935 29.700 0.011 0.000 0.781 275 E HN 0.243 nan 8.360 nan 0.000 0.466 276 A N 0.887 123.715 122.820 0.013 0.000 2.267 276 A HA 0.015 4.294 4.320 -0.068 0.000 0.213 276 A C 0.316 177.909 177.584 0.016 0.000 1.192 276 A CA 0.622 52.668 52.037 0.016 0.000 0.851 276 A CB 0.025 19.042 19.000 0.027 0.000 0.881 276 A HN 0.154 nan 8.150 nan 0.000 0.494 277 D N -1.268 119.141 120.400 0.015 0.000 2.699 277 D HA -0.166 4.433 4.640 -0.068 0.000 0.239 277 D C -0.369 175.945 176.300 0.022 0.000 1.136 277 D CA 0.996 55.006 54.000 0.017 0.000 0.668 277 D CB -1.503 39.306 40.800 0.015 0.000 1.060 277 D HN 0.538 nan 8.370 nan 0.000 0.429 278 I N -0.639 119.944 120.570 0.021 0.000 2.619 278 I HA 0.495 4.624 4.170 -0.068 0.000 0.292 278 I C -2.347 173.779 176.117 0.015 0.000 1.100 278 I CA -2.609 58.706 61.300 0.024 0.000 1.043 278 I CB 1.929 39.944 38.000 0.024 0.000 1.239 278 I HN -0.218 nan 8.210 nan 0.000 0.420 279 P HA 0.108 nan 4.420 nan 0.000 0.266 279 P C -1.126 176.140 177.300 -0.057 0.000 1.195 279 P CA 0.161 63.276 63.100 0.024 0.000 0.768 279 P CB 0.446 32.217 31.700 0.119 0.000 0.838 280 T N -0.448 114.050 114.554 -0.093 0.000 2.916 280 T HA 0.749 5.058 4.350 -0.068 0.000 0.292 280 T C -0.122 174.467 174.700 -0.185 0.000 1.055 280 T CA -1.011 60.999 62.100 -0.151 0.000 1.009 280 T CB 1.862 70.660 68.868 -0.116 0.000 1.118 280 T HN 0.320 nan 8.240 nan 0.000 0.497 281 G N -0.051 108.577 108.800 -0.288 0.000 2.416 281 G HA2 0.651 4.570 3.960 -0.068 0.000 0.324 281 G HA3 0.651 4.570 3.960 -0.068 0.000 0.324 281 G C -0.441 174.229 174.900 -0.383 0.000 1.194 281 G CA -0.862 44.037 45.100 -0.335 0.000 0.922 281 G HN 1.084 nan 8.290 nan 0.000 0.467 282 A N 1.463 124.176 122.820 -0.178 0.000 2.301 282 A HA 0.796 5.075 4.320 -0.068 0.000 0.312 282 A C -0.468 177.048 177.584 -0.114 0.000 1.182 282 A CA -0.700 51.249 52.037 -0.147 0.000 0.826 282 A CB 1.627 20.583 19.000 -0.073 0.000 1.134 282 A HN 1.542 nan 8.150 nan 0.000 0.501 283 V N 1.245 121.071 119.914 -0.147 0.000 3.087 283 V HA 0.851 4.930 4.120 -0.068 0.000 0.306 283 V C -0.155 175.875 176.094 -0.107 0.000 1.187 283 V CA 0.743 63.000 62.300 -0.071 0.000 0.999 283 V CB 2.157 33.936 31.823 -0.073 0.000 1.049 283 V HN 2.445 nan 8.190 nan 0.000 0.431 284 G N 4.444 113.228 108.800 -0.028 0.000 2.949 284 G HA2 0.322 4.241 3.960 -0.068 0.000 0.658 284 G HA3 0.322 4.241 3.960 -0.068 0.000 0.658 284 G C -0.618 174.355 174.900 0.120 0.000 1.194 284 G CA -0.350 44.758 45.100 0.013 0.000 1.204 284 G HN 1.787 nan 8.290 nan 0.000 0.524 285 L N -0.036 121.276 121.223 0.149 0.000 3.634 285 L HA -0.189 4.110 4.340 -0.068 0.000 0.423 285 L C 0.807 177.724 176.870 0.078 0.000 1.253 285 L CA 0.771 55.681 54.840 0.118 0.000 0.885 285 L CB -1.248 40.905 42.059 0.157 0.000 1.789 285 L HN 0.703 nan 8.230 nan 0.000 0.904 286 I N -0.279 120.308 120.570 0.029 0.000 2.297 286 I HA 0.305 4.434 4.170 -0.068 0.000 0.291 286 I C 1.343 177.422 176.117 -0.062 0.000 1.033 286 I CA 0.519 61.823 61.300 0.005 0.000 1.253 286 I CB 1.054 39.040 38.000 -0.023 0.000 1.396 286 I HN 0.408 nan 8.210 nan 0.000 0.476 287 T N -0.252 114.329 114.554 0.044 0.000 3.009 287 T HA 0.144 4.453 4.350 -0.068 0.000 0.267 287 T C 0.406 175.355 174.700 0.414 0.000 0.942 287 T CA -0.152 61.994 62.100 0.077 0.000 0.883 287 T CB 0.275 69.207 68.868 0.106 0.000 1.192 287 T HN 0.522 nan 8.240 nan 0.000 0.524 288 S N -0.377 115.606 115.700 0.471 0.000 2.570 288 S HA 0.700 5.129 4.470 -0.068 0.000 0.286 288 S C 1.374 176.336 174.600 0.603 0.000 1.099 288 S CA -0.156 58.382 58.200 0.564 0.000 0.913 288 S CB 1.465 64.868 63.200 0.338 0.000 1.085 288 S HN 0.215 nan 8.310 nan 0.000 0.480 289 G N 1.129 110.146 108.800 0.362 0.000 2.422 289 G HA2 -0.139 3.780 3.960 -0.068 0.000 0.218 289 G HA3 -0.139 3.780 3.960 -0.068 0.000 0.218 289 G C 1.131 176.181 174.900 0.249 0.000 1.146 289 G CA 0.404 45.622 45.100 0.196 0.000 0.769 289 G HN 0.809 nan 8.290 nan 0.000 0.547 290 W N 1.085 122.432 121.300 0.079 0.000 2.317 290 W HA -0.182 4.436 4.660 -0.070 0.000 0.318 290 W C 2.558 179.123 176.519 0.078 0.000 1.227 290 W CA 1.824 59.208 57.345 0.064 0.000 1.269 290 W CB -0.186 29.306 29.460 0.055 0.000 1.155 290 W HN 0.370 nan 8.180 nan 0.000 0.484 291 Q N 0.165 120.152 119.800 0.311 0.000 2.050 291 Q HA -0.186 4.113 4.340 -0.068 0.000 0.202 291 Q C 2.329 178.393 176.000 0.107 0.000 0.980 291 Q CA 2.203 58.121 55.803 0.191 0.000 0.840 291 Q CB -0.470 28.396 28.738 0.214 0.000 0.898 291 Q HN 0.169 nan 8.270 nan 0.000 0.424 292 A N 0.497 123.408 122.820 0.152 0.000 1.933 292 A HA -0.221 4.058 4.320 -0.068 0.000 0.218 292 A C 1.853 179.444 177.584 0.011 0.000 1.175 292 A CA 1.725 53.824 52.037 0.103 0.000 0.628 292 A CB -0.605 18.519 19.000 0.207 0.000 0.814 292 A HN 0.519 nan 8.150 nan 0.000 0.444 293 E N 0.109 120.291 120.200 -0.029 0.000 2.110 293 E HA -0.196 4.113 4.350 -0.068 0.000 0.193 293 E C 2.024 178.548 176.600 -0.126 0.000 0.988 293 E CA 1.439 57.777 56.400 -0.104 0.000 0.804 293 E CB -0.200 29.400 29.700 -0.167 0.000 0.745 293 E HN 0.566 nan 8.360 nan 0.000 0.458 294 E N 0.531 120.646 120.200 -0.141 0.000 2.077 294 E HA -0.186 4.123 4.350 -0.068 0.000 0.193 294 E C 2.142 178.703 176.600 -0.065 0.000 0.989 294 E CA 1.280 57.608 56.400 -0.121 0.000 0.800 294 E CB -0.253 29.387 29.700 -0.100 0.000 0.746 294 E HN 0.435 nan 8.360 nan 0.000 0.452 295 I N 0.733 121.279 120.570 -0.040 0.000 2.163 295 I HA -0.315 3.814 4.170 -0.068 0.000 0.243 295 I C 2.602 178.693 176.117 -0.044 0.000 1.085 295 I CA 0.897 62.178 61.300 -0.031 0.000 1.347 295 I CB -0.247 37.743 38.000 -0.017 0.000 1.044 295 I HN 0.116 nan 8.210 nan 0.000 0.408 296 L N -0.306 120.886 121.223 -0.052 0.000 2.005 296 L HA -0.194 4.105 4.340 -0.068 0.000 0.207 296 L C 2.736 179.575 176.870 -0.051 0.000 1.072 296 L CA 1.189 55.994 54.840 -0.058 0.000 0.744 296 L CB -0.756 41.264 42.059 -0.066 0.000 0.895 296 L HN 0.259 nan 8.230 nan 0.000 0.433 297 Q N 0.037 119.802 119.800 -0.059 0.000 2.181 297 Q HA -0.157 4.142 4.340 -0.068 0.000 0.205 297 Q C 1.486 177.460 176.000 -0.043 0.000 0.980 297 Q CA 1.112 56.883 55.803 -0.053 0.000 0.862 297 Q CB -0.379 28.314 28.738 -0.075 0.000 0.905 297 Q HN 0.485 nan 8.270 nan 0.000 0.429 298 N N -0.261 118.413 118.700 -0.044 0.000 2.383 298 N HA 0.040 4.739 4.740 -0.068 0.000 0.192 298 N C 0.440 175.934 175.510 -0.026 0.000 1.141 298 N CA 0.761 53.791 53.050 -0.033 0.000 0.851 298 N CB 0.470 38.938 38.487 -0.032 0.000 0.976 298 N HN 0.354 nan 8.380 nan 0.000 0.465 299 G N 1.379 110.162 108.800 -0.028 0.000 2.273 299 G HA2 -0.347 3.572 3.960 -0.068 0.000 0.280 299 G HA3 -0.347 3.572 3.960 -0.068 0.000 0.280 299 G C 0.997 175.882 174.900 -0.026 0.000 1.047 299 G CA 0.276 45.362 45.100 -0.023 0.000 0.869 299 G HN 0.420 nan 8.290 nan 0.000 0.502 300 R N -0.410 120.070 120.500 -0.033 0.000 2.246 300 R HA 0.513 4.812 4.340 -0.068 0.000 0.199 300 R C 1.108 177.380 176.300 -0.047 0.000 0.984 300 R CA 1.189 57.268 56.100 -0.035 0.000 1.015 300 R CB 0.345 30.623 30.300 -0.036 0.000 0.930 300 R HN 1.033 nan 8.270 nan 0.000 0.475 301 A N 0.225 123.011 122.820 -0.056 0.000 2.586 301 A HA 0.321 4.600 4.320 -0.068 0.000 0.291 301 A C -1.299 176.223 177.584 -0.103 0.000 1.062 301 A CA -0.775 51.216 52.037 -0.076 0.000 0.666 301 A CB 1.182 20.136 19.000 -0.077 0.000 1.281 301 A HN 0.008 nan 8.150 nan 0.000 0.421 302 D N -0.443 119.863 120.400 -0.156 0.000 2.380 302 D HA 0.329 4.928 4.640 -0.068 0.000 0.212 302 D C 0.035 176.109 176.300 -0.378 0.000 1.021 302 D CA 0.640 54.455 54.000 -0.308 0.000 0.884 302 D CB 0.330 40.884 40.800 -0.410 0.000 1.001 302 D HN 0.351 nan 8.370 nan 0.000 0.506 303 L N 1.004 122.116 121.223 -0.184 0.000 2.370 303 L HA 0.532 4.831 4.340 -0.068 0.000 0.266 303 L C -0.859 176.086 176.870 0.125 0.000 1.002 303 L CA -1.327 53.491 54.840 -0.037 0.000 0.818 303 L CB 2.609 44.730 42.059 0.103 0.000 1.325 303 L HN -0.162 nan 8.230 nan 0.000 0.418 304 V N -0.788 119.191 119.914 0.109 0.000 2.384 304 V HA 0.549 4.628 4.120 -0.068 0.000 0.287 304 V C -0.962 175.254 176.094 0.203 0.000 1.020 304 V CA -0.328 62.069 62.300 0.161 0.000 0.850 304 V CB 1.242 33.096 31.823 0.052 0.000 0.987 304 V HN 0.417 nan 8.190 nan 0.000 0.436 305 F N 5.893 125.809 119.950 -0.057 0.000 2.405 305 F HA 0.629 5.117 4.527 -0.065 0.000 0.355 305 F C 0.200 175.947 175.800 -0.087 0.000 1.121 305 F CA -1.165 56.812 58.000 -0.039 0.000 1.112 305 F CB 1.520 40.514 39.000 -0.009 0.000 1.126 305 F HN 0.326 nan 8.300 nan 0.000 0.481 306 L N 3.421 124.632 121.223 -0.021 0.000 2.295 306 L HA 0.500 4.799 4.340 -0.068 0.000 0.285 306 L C 0.773 177.622 176.870 -0.036 0.000 1.035 306 L CA -0.070 54.686 54.840 -0.140 0.000 0.806 306 L CB 1.257 43.076 42.059 -0.400 0.000 1.214 306 L HN 0.783 nan 8.230 nan 0.000 0.426 307 G N 2.672 111.464 108.800 -0.013 0.000 2.766 307 G HA2 0.070 3.989 3.960 -0.068 0.000 0.206 307 G HA3 0.070 3.989 3.960 -0.068 0.000 0.206 307 G C 1.149 176.067 174.900 0.030 0.000 2.072 307 G CA -0.078 45.050 45.100 0.047 0.000 0.798 307 G HN 0.533 nan 8.290 nan 0.000 0.703 308 R N 0.357 120.879 120.500 0.037 0.000 2.159 308 R HA -0.007 4.292 4.340 -0.068 0.000 0.237 308 R C 2.270 178.583 176.300 0.021 0.000 1.131 308 R CA 1.368 57.495 56.100 0.044 0.000 0.982 308 R CB -0.184 30.145 30.300 0.048 0.000 0.868 308 R HN 0.464 nan 8.270 nan 0.000 0.453 309 E N 0.676 120.854 120.200 -0.037 0.000 2.153 309 E HA -0.117 4.192 4.350 -0.068 0.000 0.194 309 E C 1.382 177.962 176.600 -0.033 0.000 0.988 309 E CA 1.135 57.494 56.400 -0.069 0.000 0.811 309 E CB -0.107 29.441 29.700 -0.253 0.000 0.746 309 E HN 0.326 nan 8.360 nan 0.000 0.466 310 L N -0.064 121.132 121.223 -0.045 0.000 2.478 310 L HA 0.013 4.312 4.340 -0.068 0.000 0.223 310 L C 1.911 178.822 176.870 0.068 0.000 1.140 310 L CA 0.176 55.035 54.840 0.032 0.000 0.842 310 L CB -0.078 41.991 42.059 0.017 0.000 0.953 310 L HN 0.225 nan 8.230 nan 0.000 0.452 311 L N -1.115 120.155 121.223 0.077 0.000 2.162 311 L HA -0.067 4.232 4.340 -0.068 0.000 0.205 311 L C 2.604 179.526 176.870 0.088 0.000 1.086 311 L CA 0.788 55.692 54.840 0.108 0.000 0.778 311 L CB -0.331 41.801 42.059 0.122 0.000 0.928 311 L HN 0.191 nan 8.230 nan 0.000 0.446 312 R N -0.036 120.510 120.500 0.077 0.000 2.090 312 R HA -0.034 4.265 4.340 -0.068 0.000 0.228 312 R C 0.422 176.765 176.300 0.071 0.000 1.110 312 R CA 0.750 56.893 56.100 0.072 0.000 0.973 312 R CB -0.037 30.308 30.300 0.076 0.000 0.869 312 R HN 0.167 nan 8.270 nan 0.000 0.440 313 N N -0.510 118.253 118.700 0.105 0.000 2.571 313 N HA 0.117 4.816 4.740 -0.068 0.000 0.286 313 N C -2.394 173.230 175.510 0.189 0.000 1.138 313 N CA -1.943 51.181 53.050 0.122 0.000 0.859 313 N CB 1.808 40.403 38.487 0.179 0.000 1.414 313 N HN -0.244 nan 8.380 nan 0.000 0.529 314 P HA -0.018 nan 4.420 nan 0.000 0.226 314 P C 0.071 177.697 177.300 0.544 0.000 1.153 314 P CA 0.892 64.143 63.100 0.252 0.000 0.777 314 P CB 0.127 31.927 31.700 0.167 0.000 0.794 315 Y N -2.641 117.776 120.300 0.196 0.000 2.683 315 Y HA 0.189 4.685 4.550 -0.089 0.000 0.297 315 Y C 1.704 177.726 175.900 0.203 0.000 1.147 315 Y CA -1.970 56.261 58.100 0.219 0.000 1.274 315 Y CB -1.449 37.092 38.460 0.135 0.000 1.143 315 Y HN -0.032 nan 8.280 nan 0.000 0.527 316 W N 2.720 124.159 121.300 0.232 0.000 2.305 316 W HA -0.202 4.413 4.660 -0.074 0.000 0.308 316 W C -0.993 175.634 176.519 0.180 0.000 1.226 316 W CA 2.052 59.494 57.345 0.162 0.000 1.253 316 W CB -1.187 28.354 29.460 0.135 0.000 1.146 316 W HN 0.050 nan 8.180 nan 0.000 0.507 317 P HA -0.288 nan 4.420 nan 0.000 0.217 317 P C 1.290 178.642 177.300 0.086 0.000 1.151 317 P CA 2.260 65.529 63.100 0.282 0.000 0.849 317 P CB -0.559 31.438 31.700 0.494 0.000 0.787 318 Y N 0.579 120.761 120.300 -0.198 0.000 2.181 318 Y HA -0.144 4.367 4.550 -0.066 0.000 0.288 318 Y C 2.329 178.030 175.900 -0.332 0.000 1.146 318 Y CA 1.673 59.507 58.100 -0.443 0.000 1.164 318 Y CB -1.025 36.697 38.460 -1.229 0.000 0.982 318 Y HN -0.113 nan 8.280 nan 0.000 0.515 319 A N 0.643 123.188 122.820 -0.459 0.000 1.933 319 A HA -0.069 4.210 4.320 -0.068 0.000 0.218 319 A C 2.414 179.697 177.584 -0.502 0.000 1.175 319 A CA 1.772 53.509 52.037 -0.500 0.000 0.628 319 A CB -1.456 17.357 19.000 -0.311 0.000 0.814 319 A HN 0.627 nan 8.150 nan 0.000 0.444 320 A N -0.082 122.342 122.820 -0.660 0.000 1.898 320 A HA 0.185 4.464 4.320 -0.068 0.000 0.216 320 A C 2.505 180.036 177.584 -0.088 0.000 1.181 320 A CA 1.990 53.700 52.037 -0.545 0.000 0.620 320 A CB -1.006 17.367 19.000 -1.046 0.000 0.819 320 A HN 1.012 nan 8.150 nan 0.000 0.442 321 A N -0.169 122.635 122.820 -0.027 0.000 1.883 321 A HA -0.181 4.098 4.320 -0.068 0.000 0.217 321 A C 2.239 179.779 177.584 -0.073 0.000 1.186 321 A CA 1.543 53.524 52.037 -0.094 0.000 0.624 321 A CB -0.507 18.270 19.000 -0.373 0.000 0.822 321 A HN 0.424 nan 8.150 nan 0.000 0.444 322 R N -0.399 119.980 120.500 -0.202 0.000 2.096 322 R HA -0.189 4.110 4.340 -0.068 0.000 0.240 322 R C 2.104 178.354 176.300 -0.084 0.000 1.139 322 R CA 1.691 57.680 56.100 -0.185 0.000 0.952 322 R CB -0.906 29.138 30.300 -0.426 0.000 0.854 322 R HN 0.820 nan 8.270 nan 0.000 0.436 323 E N 0.578 120.724 120.200 -0.091 0.000 2.160 323 E HA -0.149 4.160 4.350 -0.068 0.000 0.195 323 E C 1.539 178.231 176.600 0.154 0.000 0.991 323 E CA 0.933 57.336 56.400 0.005 0.000 0.810 323 E CB 0.045 29.749 29.700 0.007 0.000 0.742 323 E HN 0.258 nan 8.360 nan 0.000 0.466 324 L N -0.894 120.421 121.223 0.154 0.000 2.607 324 L HA 0.232 4.531 4.340 -0.068 0.000 0.228 324 L C 1.272 178.226 176.870 0.140 0.000 1.123 324 L CA 0.270 55.237 54.840 0.213 0.000 0.890 324 L CB 0.522 42.691 42.059 0.183 0.000 1.103 324 L HN 0.319 nan 8.230 nan 0.000 0.468 325 G N 0.634 109.487 108.800 0.089 0.000 2.168 325 G HA2 -0.305 3.614 3.960 -0.068 0.000 0.257 325 G HA3 -0.305 3.614 3.960 -0.068 0.000 0.257 325 G C 0.370 175.276 174.900 0.010 0.000 0.997 325 G CA 0.343 45.477 45.100 0.057 0.000 0.708 325 G HN 0.510 nan 8.290 nan 0.000 0.520 326 A N -0.682 122.121 122.820 -0.028 0.000 2.264 326 A HA 0.832 5.111 4.320 -0.068 0.000 0.304 326 A C 0.327 177.677 177.584 -0.391 0.000 1.100 326 A CA 0.218 52.169 52.037 -0.142 0.000 0.839 326 A CB 0.997 19.948 19.000 -0.081 0.000 1.121 326 A HN 0.673 nan 8.150 nan 0.000 0.496 327 K N 0.788 120.853 120.400 -0.559 0.000 2.397 327 K HA 0.652 4.931 4.320 -0.068 0.000 0.253 327 K C -1.093 174.996 176.600 -0.852 0.000 0.932 327 K CA -0.484 55.134 56.287 -1.114 0.000 0.795 327 K CB 1.025 33.069 32.500 -0.761 0.000 1.159 327 K HN 0.743 nan 8.250 nan 0.000 0.424 328 I N -0.768 119.225 120.570 -0.963 0.000 3.002 328 I HA 0.460 4.589 4.170 -0.068 0.000 0.310 328 I C -0.390 175.675 176.117 -0.087 0.000 1.087 328 I CA -0.986 60.071 61.300 -0.405 0.000 1.017 328 I CB 2.201 39.956 38.000 -0.407 0.000 1.226 328 I HN 0.337 nan 8.210 nan 0.000 0.443 329 S N 2.539 118.236 115.700 -0.004 0.000 2.515 329 S HA 0.459 4.888 4.470 -0.068 0.000 0.285 329 S C 0.159 174.821 174.600 0.104 0.000 1.265 329 S CA -0.393 57.836 58.200 0.048 0.000 1.079 329 S CB 0.347 63.553 63.200 0.009 0.000 0.877 329 S HN 0.751 nan 8.310 nan 0.000 0.493 330 A N 5.679 128.545 122.820 0.076 0.000 2.295 330 A HA 0.710 4.989 4.320 -0.068 0.000 0.318 330 A C -2.587 174.765 177.584 -0.386 0.000 1.134 330 A CA -2.079 49.822 52.037 -0.226 0.000 0.827 330 A CB -0.016 18.894 19.000 -0.151 0.000 1.136 330 A HN 0.492 nan 8.150 nan 0.000 0.493 331 P HA 0.090 nan 4.420 nan 0.000 0.262 331 P C 1.122 178.149 177.300 -0.455 0.000 1.182 331 P CA -0.064 62.714 63.100 -0.536 0.000 0.761 331 P CB 0.373 31.606 31.700 -0.778 0.000 0.795 332 V N 2.910 122.646 119.914 -0.297 0.000 2.439 332 V HA -0.320 3.759 4.120 -0.068 0.000 0.253 332 V C 1.964 177.931 176.094 -0.213 0.000 1.074 332 V CA 1.877 64.055 62.300 -0.203 0.000 1.076 332 V CB -1.380 30.354 31.823 -0.149 0.000 0.664 332 V HN 0.524 nan 8.190 nan 0.000 0.461 333 Q N -1.169 118.436 119.800 -0.324 0.000 2.291 333 Q HA -0.076 4.223 4.340 -0.068 0.000 0.205 333 Q C 1.548 177.493 176.000 -0.092 0.000 0.970 333 Q CA 1.292 56.937 55.803 -0.263 0.000 0.876 333 Q CB -0.185 28.312 28.738 -0.402 0.000 0.935 333 Q HN 0.789 nan 8.270 nan 0.000 0.455 334 Y N -0.258 119.869 120.300 -0.288 0.000 2.555 334 Y HA 0.244 4.743 4.550 -0.084 0.000 0.259 334 Y C 1.108 176.841 175.900 -0.277 0.000 1.179 334 Y CA -0.781 57.114 58.100 -0.342 0.000 1.230 334 Y CB 0.014 38.035 38.460 -0.731 0.000 1.146 334 Y HN 0.175 nan 8.280 nan 0.000 0.526 335 E N 0.364 120.533 120.200 -0.051 0.000 2.110 335 E HA -0.179 4.130 4.350 -0.068 0.000 0.193 335 E C 1.908 178.546 176.600 0.063 0.000 0.988 335 E CA 0.940 57.347 56.400 0.012 0.000 0.804 335 E CB 0.070 29.772 29.700 0.003 0.000 0.745 335 E HN 0.389 nan 8.360 nan 0.000 0.458 336 R N -0.288 120.243 120.500 0.052 0.000 2.148 336 R HA -0.068 4.231 4.340 -0.068 0.000 0.227 336 R C 2.294 178.626 176.300 0.053 0.000 1.103 336 R CA 1.142 57.272 56.100 0.049 0.000 0.983 336 R CB -0.235 30.088 30.300 0.039 0.000 0.874 336 R HN 0.186 nan 8.270 nan 0.000 0.451 337 G N 0.062 108.909 108.800 0.078 0.000 2.441 337 G HA2 -0.137 3.782 3.960 -0.068 0.000 0.212 337 G HA3 -0.137 3.782 3.960 -0.068 0.000 0.212 337 G C -0.096 174.823 174.900 0.032 0.000 1.164 337 G CA -0.367 44.770 45.100 0.062 0.000 0.811 337 G HN 0.178 nan 8.290 nan 0.000 0.535 338 W N 3.153 124.260 121.300 -0.322 0.000 1.828 338 W HA 0.521 5.136 4.660 -0.075 0.000 0.470 338 W C 0.001 176.287 176.519 -0.389 0.000 0.786 338 W CA -1.095 55.903 57.345 -0.578 0.000 1.816 338 W CB -0.254 28.942 29.460 -0.440 0.000 1.798 338 W HN -0.156 nan 8.180 nan 0.000 0.252 339 R N 1.523 121.953 120.500 -0.116 0.000 2.404 339 R HA 0.530 4.829 4.340 -0.068 0.000 0.291 339 R C -0.388 175.755 176.300 -0.263 0.000 1.025 339 R CA -0.999 55.045 56.100 -0.093 0.000 0.991 339 R CB 0.362 30.662 30.300 -0.000 0.000 1.053 339 R HN 0.125 nan 8.270 nan 0.000 0.479 340 F N 0.000 120.032 119.950 0.137 0.000 2.286 340 F HA 0.000 4.485 4.527 -0.070 0.000 0.279 340 F CA 0.000 58.033 58.000 0.054 0.000 1.383 340 F CB 0.000 39.024 39.000 0.040 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574