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 1t4j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEMEKEFEQI DKSGSWAAIY QDIRHEASDF PCRVAKLPKN KNRNRYRDVS DATA SEQUENCE PFDHSRIKLH QEDNDYINAS LIKMEEAQRS YILTQGPLPN TCGHFWEMVW DATA SEQUENCE EQKSRGVVML NRVMEKGSLK CAQYWPQKEE KEMIFEDTNL KLTLISEDIK DATA SEQUENCE SYYTVRQLEL ENLTTQETRE ILHFHYTTWP DFGVPESPAS FLNFLFKVRE DATA SEQUENCE SGSLSPEHGP VVVHCSAGIG RSGTFCLADT CLLLMDKRKD PSSVDIKKVL DATA SEQUENCE LEMRKFRMGL IQTADQLRFS YLAVIEGAKF IM 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 E N 3.127 123.352 120.200 0.042 0.000 2.086 2 E HA -0.229 4.121 4.350 0.001 0.000 0.200 2 E C 1.592 178.243 176.600 0.084 0.000 1.012 2 E CA 3.021 59.453 56.400 0.054 0.000 0.812 2 E CB -0.055 29.670 29.700 0.041 0.000 0.743 2 E HN 0.777 nan 8.360 nan 0.000 0.453 3 M N -0.884 118.768 119.600 0.087 0.000 2.419 3 M HA 0.026 4.506 4.480 0.001 0.000 0.264 3 M C 2.063 178.503 176.300 0.234 0.000 1.082 3 M CA 1.842 57.229 55.300 0.146 0.000 1.119 3 M CB -0.139 32.505 32.600 0.074 0.000 1.398 3 M HN 0.039 nan 8.290 nan 0.000 0.453 4 E N 1.407 121.702 120.200 0.158 0.000 2.106 4 E HA -0.153 4.198 4.350 0.001 0.000 0.192 4 E C 1.734 178.477 176.600 0.237 0.000 0.984 4 E CA 1.130 57.640 56.400 0.183 0.000 0.806 4 E CB 0.104 29.853 29.700 0.081 0.000 0.750 4 E HN 0.635 nan 8.360 nan 0.000 0.458 5 K N 0.480 120.976 120.400 0.159 0.000 2.097 5 K HA -0.150 4.171 4.320 0.001 0.000 0.205 5 K C 2.204 178.878 176.600 0.123 0.000 1.050 5 K CA 1.140 57.502 56.287 0.124 0.000 0.938 5 K CB -0.105 32.441 32.500 0.078 0.000 0.718 5 K HN 0.202 nan 8.250 nan 0.000 0.442 6 E N 0.704 120.994 120.200 0.150 0.000 2.077 6 E HA -0.192 4.158 4.350 0.001 0.000 0.193 6 E C 1.883 178.546 176.600 0.106 0.000 0.989 6 E CA 0.829 57.300 56.400 0.119 0.000 0.800 6 E CB -0.093 29.711 29.700 0.174 0.000 0.746 6 E HN 0.225 nan 8.360 nan 0.000 0.452 7 F N 1.942 121.966 119.950 0.122 0.000 2.091 7 F HA -0.218 4.310 4.527 0.001 0.000 0.299 7 F C 2.037 177.877 175.800 0.066 0.000 1.103 7 F CA 2.053 60.143 58.000 0.150 0.000 1.228 7 F CB 0.013 39.203 39.000 0.318 0.000 0.984 7 F HN 0.024 nan 8.300 nan 0.000 0.477 8 E N -0.493 119.821 120.200 0.189 0.000 2.150 8 E HA -0.265 4.086 4.350 0.001 0.000 0.193 8 E C 2.153 178.708 176.600 -0.073 0.000 0.985 8 E CA 1.052 57.490 56.400 0.062 0.000 0.814 8 E CB -0.281 29.509 29.700 0.149 0.000 0.752 8 E HN 0.602 nan 8.360 nan 0.000 0.466 9 Q N 0.776 120.524 119.800 -0.087 0.000 2.079 9 Q HA -0.161 4.179 4.340 0.001 0.000 0.200 9 Q C 2.139 177.989 176.000 -0.251 0.000 0.974 9 Q CA 1.123 56.849 55.803 -0.129 0.000 0.840 9 Q CB 0.036 28.718 28.738 -0.094 0.000 0.898 9 Q HN 0.300 nan 8.270 nan 0.000 0.430 10 I N 0.884 121.194 120.570 -0.433 0.000 2.315 10 I HA -0.246 3.925 4.170 0.001 0.000 0.248 10 I C 1.828 177.547 176.117 -0.664 0.000 1.117 10 I CA 1.020 61.882 61.300 -0.730 0.000 1.404 10 I CB -0.261 36.905 38.000 -1.390 0.000 1.071 10 I HN 0.205 nan 8.210 nan 0.000 0.419 11 D N 1.050 121.157 120.400 -0.489 0.000 2.084 11 D HA -0.213 4.428 4.640 0.001 0.000 0.194 11 D C 2.153 178.378 176.300 -0.125 0.000 0.990 11 D CA 1.248 55.131 54.000 -0.195 0.000 0.826 11 D CB -0.110 40.600 40.800 -0.151 0.000 0.971 11 D HN 0.142 nan 8.370 nan 0.000 0.453 12 K N 0.257 120.583 120.400 -0.122 0.000 2.032 12 K HA -0.122 4.199 4.320 0.001 0.000 0.209 12 K C 1.841 178.389 176.600 -0.087 0.000 1.048 12 K CA 1.701 57.942 56.287 -0.078 0.000 0.927 12 K CB -0.089 32.373 32.500 -0.062 0.000 0.712 12 K HN 0.171 nan 8.250 nan 0.000 0.441 13 S N -0.681 114.941 115.700 -0.129 0.000 2.603 13 S HA 0.091 4.561 4.470 0.001 0.000 0.220 13 S C 1.084 175.613 174.600 -0.119 0.000 0.967 13 S CA 0.418 58.547 58.200 -0.118 0.000 0.920 13 S CB 0.033 63.153 63.200 -0.132 0.000 0.773 13 S HN 0.508 nan 8.310 nan 0.000 0.529 14 G N 1.805 110.526 108.800 -0.132 0.000 2.356 14 G HA2 -0.269 3.692 3.960 0.001 0.000 0.296 14 G HA3 -0.269 3.692 3.960 0.001 0.000 0.296 14 G C 0.342 175.187 174.900 -0.092 0.000 1.022 14 G CA 0.416 45.469 45.100 -0.078 0.000 0.961 14 G HN 1.123 nan 8.290 nan 0.000 0.510 15 S N -2.245 113.320 115.700 -0.226 0.000 2.574 15 S HA 0.247 4.718 4.470 0.001 0.000 0.242 15 S C 1.357 175.848 174.600 -0.182 0.000 0.982 15 S CA 0.161 58.250 58.200 -0.185 0.000 0.977 15 S CB -0.162 62.915 63.200 -0.205 0.000 0.814 15 S HN 0.556 nan 8.310 nan 0.000 0.464 16 W N 2.198 123.450 121.300 -0.080 0.000 2.338 16 W HA -0.114 4.547 4.660 0.001 0.000 0.304 16 W C 2.697 179.227 176.519 0.018 0.000 1.212 16 W CA 1.064 58.367 57.345 -0.069 0.000 1.264 16 W CB -0.333 29.064 29.460 -0.105 0.000 1.142 16 W HN 0.481 nan 8.180 nan 0.000 0.512 17 A N 0.299 123.269 122.820 0.250 0.000 1.908 17 A HA -0.126 4.194 4.320 0.001 0.000 0.218 17 A C 2.012 179.708 177.584 0.187 0.000 1.181 17 A CA 2.382 54.545 52.037 0.210 0.000 0.627 17 A CB -1.238 17.844 19.000 0.136 0.000 0.818 17 A HN 0.232 nan 8.150 nan 0.000 0.445 18 A N -0.245 122.636 122.820 0.102 0.000 1.897 18 A HA 0.038 4.359 4.320 0.001 0.000 0.215 18 A C 2.023 179.643 177.584 0.061 0.000 1.181 18 A CA 1.336 53.405 52.037 0.054 0.000 0.620 18 A CB -0.408 18.592 19.000 -0.001 0.000 0.821 18 A HN 0.402 nan 8.150 nan 0.000 0.443 19 I N -1.380 119.230 120.570 0.066 0.000 2.226 19 I HA -0.229 3.942 4.170 0.001 0.000 0.245 19 I C 2.435 178.664 176.117 0.187 0.000 1.100 19 I CA 1.658 63.011 61.300 0.088 0.000 1.374 19 I CB -1.335 36.684 38.000 0.031 0.000 1.057 19 I HN 0.547 nan 8.210 nan 0.000 0.413 20 Y N 2.157 122.542 120.300 0.142 0.000 2.181 20 Y HA -0.247 4.304 4.550 0.001 0.000 0.288 20 Y C 2.737 178.706 175.900 0.115 0.000 1.146 20 Y CA 1.654 59.844 58.100 0.152 0.000 1.164 20 Y CB -0.281 38.274 38.460 0.158 0.000 0.982 20 Y HN 0.151 nan 8.280 nan 0.000 0.515 21 Q N 0.404 120.219 119.800 0.026 0.000 2.124 21 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 21 Q C 1.816 177.788 176.000 -0.046 0.000 0.977 21 Q CA 1.693 57.463 55.803 -0.055 0.000 0.850 21 Q CB -0.479 28.276 28.738 0.029 0.000 0.901 21 Q HN 0.583 nan 8.270 nan 0.000 0.429 22 D N 0.245 120.642 120.400 -0.004 0.000 2.104 22 D HA -0.122 4.519 4.640 0.001 0.000 0.194 22 D C 2.063 178.383 176.300 0.033 0.000 0.994 22 D CA 0.813 54.827 54.000 0.023 0.000 0.830 22 D CB -0.204 40.612 40.800 0.027 0.000 0.959 22 D HN 0.253 nan 8.370 nan 0.000 0.452 23 I N 0.633 121.200 120.570 -0.004 0.000 2.179 23 I HA -0.238 3.932 4.170 0.001 0.000 0.242 23 I C 2.655 178.727 176.117 -0.075 0.000 1.088 23 I CA 0.920 62.214 61.300 -0.012 0.000 1.357 23 I CB -0.119 37.900 38.000 0.031 0.000 1.051 23 I HN -0.087 nan 8.210 nan 0.000 0.409 24 R N -0.386 119.987 120.500 -0.212 0.000 2.103 24 R HA -0.249 4.092 4.340 0.001 0.000 0.242 24 R C 2.445 178.713 176.300 -0.053 0.000 1.142 24 R CA 1.701 57.688 56.100 -0.188 0.000 0.960 24 R CB -0.624 29.503 30.300 -0.288 0.000 0.858 24 R HN 0.530 nan 8.270 nan 0.000 0.439 25 H N 0.586 119.599 119.070 -0.094 0.000 2.357 25 H HA -0.070 4.487 4.556 0.001 0.000 0.301 25 H C 1.156 176.453 175.328 -0.051 0.000 1.082 25 H CA 1.472 57.485 56.048 -0.060 0.000 1.342 25 H CB 0.348 30.082 29.762 -0.047 0.000 1.389 25 H HN 0.316 nan 8.280 nan 0.000 0.511 26 E N 0.472 120.668 120.200 -0.007 0.000 2.435 26 E HA 0.137 4.488 4.350 0.001 0.000 0.195 26 E C 0.760 177.316 176.600 -0.074 0.000 1.029 26 E CA 0.044 56.418 56.400 -0.043 0.000 0.865 26 E CB 0.280 29.995 29.700 0.026 0.000 0.833 26 E HN 0.352 nan 8.360 nan 0.000 0.510 27 A N 1.595 124.377 122.820 -0.063 0.000 2.520 27 A HA 0.088 4.409 4.320 0.001 0.000 0.235 27 A C 0.444 177.969 177.584 -0.098 0.000 1.065 27 A CA -0.191 51.824 52.037 -0.036 0.000 0.764 27 A CB 0.275 19.274 19.000 -0.001 0.000 1.002 27 A HN 0.102 nan 8.150 nan 0.000 0.502 28 S N 0.752 116.397 115.700 -0.091 0.000 2.579 28 S HA 0.347 4.818 4.470 0.001 0.000 0.275 28 S C -0.286 174.085 174.600 -0.381 0.000 1.345 28 S CA -0.205 57.809 58.200 -0.311 0.000 1.031 28 S CB 0.772 63.814 63.200 -0.264 0.000 0.892 28 S HN 0.715 nan 8.310 nan 0.000 0.529 29 D N 0.515 120.482 120.400 -0.723 0.000 2.473 29 D HA 0.529 5.170 4.640 0.001 0.000 0.253 29 D C -1.534 174.277 176.300 -0.815 0.000 1.233 29 D CA -0.372 53.318 54.000 -0.518 0.000 0.908 29 D CB 0.299 40.933 40.800 -0.277 0.000 1.170 29 D HN 0.233 nan 8.370 nan 0.000 0.558 30 F N 2.938 122.599 119.950 -0.482 0.000 2.579 30 F HA 0.573 5.101 4.527 0.001 0.000 0.324 30 F C -1.657 174.105 175.800 -0.062 0.000 1.058 30 F CA -1.992 55.748 58.000 -0.432 0.000 0.944 30 F CB 1.338 39.848 39.000 -0.817 0.000 1.245 30 F HN 0.113 nan 8.300 nan 0.000 0.477 31 P HA 0.132 nan 4.420 nan 0.000 0.271 31 P C -0.765 176.703 177.300 0.279 0.000 1.218 31 P CA -0.202 63.022 63.100 0.207 0.000 0.780 31 P CB 0.803 32.589 31.700 0.144 0.000 0.901 32 C N 3.048 122.481 119.300 0.223 0.000 2.975 32 C HA 0.300 4.761 4.460 0.001 0.000 0.234 32 C C 2.086 177.138 174.990 0.103 0.000 1.666 32 C CA -0.424 58.709 59.018 0.193 0.000 1.534 32 C CB -1.434 26.419 27.740 0.187 0.000 2.642 32 C HN 0.737 nan 8.230 nan 0.000 0.516 33 R N 0.844 121.398 120.500 0.089 0.000 2.081 33 R HA -0.094 4.247 4.340 0.001 0.000 0.235 33 R C 1.747 178.048 176.300 0.000 0.000 1.131 33 R CA 1.724 57.849 56.100 0.043 0.000 0.960 33 R CB -0.023 30.304 30.300 0.046 0.000 0.856 33 R HN 0.480 nan 8.270 nan 0.000 0.436 34 V N 1.040 120.961 119.914 0.012 0.000 2.295 34 V HA -0.216 3.905 4.120 0.001 0.000 0.246 34 V C 2.518 178.463 176.094 -0.249 0.000 1.049 34 V CA 1.883 64.154 62.300 -0.049 0.000 1.024 34 V CB -0.822 31.038 31.823 0.061 0.000 0.648 34 V HN 0.509 nan 8.190 nan 0.000 0.447 35 A N -0.640 122.064 122.820 -0.193 0.000 1.978 35 A HA -0.199 4.122 4.320 0.001 0.000 0.220 35 A C 2.206 179.620 177.584 -0.283 0.000 1.170 35 A CA 1.603 53.421 52.037 -0.366 0.000 0.636 35 A CB -0.326 18.698 19.000 0.040 0.000 0.810 35 A HN 0.403 nan 8.150 nan 0.000 0.448 36 K N -0.465 119.852 120.400 -0.137 0.000 2.400 36 K HA 0.228 4.548 4.320 0.001 0.000 0.194 36 K C 0.350 176.893 176.600 -0.095 0.000 1.033 36 K CA -0.098 56.140 56.287 -0.082 0.000 1.021 36 K CB -0.352 32.134 32.500 -0.022 0.000 0.808 36 K HN 0.479 nan 8.250 nan 0.000 0.505 37 L N 2.588 123.733 121.223 -0.130 0.000 2.559 37 L HA -0.064 4.277 4.340 0.001 0.000 0.282 37 L C -1.212 175.599 176.870 -0.099 0.000 1.232 37 L CA -0.797 53.981 54.840 -0.104 0.000 0.885 37 L CB 0.063 42.053 42.059 -0.116 0.000 1.131 37 L HN -0.079 nan 8.230 nan 0.000 0.498 38 P HA -0.190 nan 4.420 nan 0.000 0.218 38 P C 1.153 178.427 177.300 -0.043 0.000 1.148 38 P CA 1.228 64.302 63.100 -0.042 0.000 0.822 38 P CB 0.076 31.761 31.700 -0.025 0.000 0.784 39 K N -1.164 119.209 120.400 -0.046 0.000 2.362 39 K HA -0.036 4.285 4.320 0.001 0.000 0.200 39 K C 1.076 177.653 176.600 -0.039 0.000 1.046 39 K CA 1.206 57.475 56.287 -0.031 0.000 0.952 39 K CB -0.513 31.974 32.500 -0.021 0.000 0.753 39 K HN 0.032 nan 8.250 nan 0.000 0.466 40 N N 1.213 119.853 118.700 -0.100 0.000 2.236 40 N HA 0.015 4.756 4.740 0.001 0.000 0.196 40 N C 0.816 176.277 175.510 -0.081 0.000 1.114 40 N CA 0.169 53.137 53.050 -0.136 0.000 0.859 40 N CB 0.520 38.725 38.487 -0.471 0.000 0.982 40 N HN 0.307 nan 8.380 nan 0.000 0.493 41 K N 1.899 122.267 120.400 -0.054 0.000 2.059 41 K HA -0.159 4.162 4.320 0.001 0.000 0.212 41 K C 1.373 177.976 176.600 0.005 0.000 1.050 41 K CA 1.529 57.802 56.287 -0.024 0.000 0.927 41 K CB 0.040 32.530 32.500 -0.017 0.000 0.714 41 K HN 0.215 nan 8.250 nan 0.000 0.447 42 N N 0.500 119.211 118.700 0.019 0.000 2.521 42 N HA -0.127 4.614 4.740 0.001 0.000 0.188 42 N C 0.750 176.295 175.510 0.059 0.000 1.146 42 N CA 0.751 53.818 53.050 0.030 0.000 0.893 42 N CB -0.015 38.490 38.487 0.030 0.000 0.975 42 N HN 0.228 nan 8.380 nan 0.000 0.451 43 R N -0.586 119.975 120.500 0.103 0.000 2.334 43 R HA 0.231 4.572 4.340 0.001 0.000 0.216 43 R C -0.416 175.995 176.300 0.185 0.000 0.905 43 R CA -0.145 56.067 56.100 0.187 0.000 1.064 43 R CB 0.189 30.695 30.300 0.343 0.000 1.046 43 R HN 0.184 nan 8.270 nan 0.000 0.508 44 N N 0.543 119.310 118.700 0.112 0.000 2.321 44 N HA 0.135 4.876 4.740 0.001 0.000 0.299 44 N C 0.105 175.597 175.510 -0.029 0.000 1.048 44 N CA -0.287 52.808 53.050 0.075 0.000 0.836 44 N CB 2.293 40.836 38.487 0.093 0.000 1.269 44 N HN -0.003 nan 8.380 nan 0.000 0.486 45 R N 1.367 121.800 120.500 -0.112 0.000 2.090 45 R HA 0.089 4.430 4.340 0.001 0.000 0.219 45 R C -0.356 175.681 176.300 -0.439 0.000 1.100 45 R CA 1.034 56.932 56.100 -0.337 0.000 0.991 45 R CB 0.223 30.221 30.300 -0.503 0.000 0.893 45 R HN 0.480 nan 8.270 nan 0.000 0.443 46 Y N -0.294 120.019 120.300 0.021 0.000 2.393 46 Y HA 0.375 4.926 4.550 0.002 0.000 0.341 46 Y C 0.870 176.784 175.900 0.023 0.000 0.988 46 Y CA -1.066 57.045 58.100 0.019 0.000 1.078 46 Y CB 1.546 40.015 38.460 0.015 0.000 1.203 46 Y HN -0.167 nan 8.280 nan 0.000 0.453 47 R N 0.922 121.533 120.500 0.186 0.000 2.115 47 R HA -0.129 4.212 4.340 0.001 0.000 0.230 47 R C 0.616 176.976 176.300 0.100 0.000 1.111 47 R CA 1.836 58.002 56.100 0.109 0.000 0.976 47 R CB 0.064 30.415 30.300 0.084 0.000 0.870 47 R HN 0.900 nan 8.270 nan 0.000 0.445 48 D N -0.947 119.519 120.400 0.111 0.000 2.349 48 D HA -0.010 4.631 4.640 0.001 0.000 0.214 48 D C -0.160 176.179 176.300 0.065 0.000 1.063 48 D CA 0.073 54.117 54.000 0.073 0.000 0.847 48 D CB 0.447 41.275 40.800 0.046 0.000 0.933 48 D HN -0.084 nan 8.370 nan 0.000 0.513 49 V N 1.247 121.222 119.914 0.101 0.000 2.266 49 V HA 0.369 4.489 4.120 0.001 0.000 0.271 49 V C -0.329 175.807 176.094 0.069 0.000 1.032 49 V CA -0.575 61.770 62.300 0.077 0.000 0.806 49 V CB 0.865 32.761 31.823 0.121 0.000 1.052 49 V HN 0.048 nan 8.190 nan 0.000 0.449 50 S N 5.811 121.525 115.700 0.023 0.000 2.536 50 S HA 0.705 5.175 4.470 0.001 0.000 0.298 50 S C -2.857 171.708 174.600 -0.058 0.000 1.083 50 S CA -1.355 56.868 58.200 0.039 0.000 0.995 50 S CB 2.462 65.706 63.200 0.073 0.000 1.058 50 S HN 0.508 nan 8.310 nan 0.000 0.488 51 P HA 0.340 nan 4.420 nan 0.000 0.280 51 P C -0.868 176.431 177.300 -0.001 0.000 1.244 51 P CA -0.488 62.561 63.100 -0.086 0.000 0.784 51 P CB 0.141 31.834 31.700 -0.011 0.000 0.913 52 F N 1.541 121.502 119.950 0.019 0.000 2.553 52 F HA -0.007 4.521 4.527 0.001 0.000 0.356 52 F C 1.921 177.689 175.800 -0.054 0.000 1.142 52 F CA 0.286 58.284 58.000 -0.003 0.000 1.322 52 F CB -0.409 38.526 39.000 -0.109 0.000 1.126 52 F HN 0.342 nan 8.300 nan 0.000 0.599 53 D N 0.360 120.896 120.400 0.227 0.000 2.144 53 D HA -0.216 4.424 4.640 0.001 0.000 0.199 53 D C 1.965 178.319 176.300 0.089 0.000 0.984 53 D CA 2.047 56.132 54.000 0.141 0.000 0.834 53 D CB -0.356 40.527 40.800 0.139 0.000 0.955 53 D HN 0.785 nan 8.370 nan 0.000 0.465 54 H N -0.039 119.074 119.070 0.070 0.000 2.462 54 H HA 0.077 4.634 4.556 0.001 0.000 0.292 54 H C 1.470 176.830 175.328 0.054 0.000 1.049 54 H CA 1.588 57.633 56.048 -0.004 0.000 1.334 54 H CB -0.126 29.534 29.762 -0.169 0.000 1.404 54 H HN 0.025 nan 8.280 nan 0.000 0.544 55 S N 0.257 115.754 115.700 -0.339 0.000 2.629 55 S HA 0.138 4.609 4.470 0.001 0.000 0.236 55 S C 0.732 175.312 174.600 -0.033 0.000 1.010 55 S CA -0.779 57.365 58.200 -0.094 0.000 0.981 55 S CB -0.064 63.112 63.200 -0.040 0.000 0.919 55 S HN 0.609 nan 8.310 nan 0.000 0.514 56 R N 1.525 122.007 120.500 -0.029 0.000 2.590 56 R HA 0.295 4.636 4.340 0.001 0.000 0.274 56 R C -0.281 176.002 176.300 -0.029 0.000 1.061 56 R CA -0.455 55.631 56.100 -0.022 0.000 1.081 56 R CB 0.163 30.478 30.300 0.025 0.000 0.984 56 R HN 0.136 nan 8.270 nan 0.000 0.448 57 I N 2.899 123.425 120.570 -0.073 0.000 2.441 57 I HA 0.116 4.287 4.170 0.001 0.000 0.287 57 I C 0.365 176.436 176.117 -0.077 0.000 1.049 57 I CA -0.159 61.094 61.300 -0.077 0.000 1.381 57 I CB 0.996 38.923 38.000 -0.123 0.000 1.409 57 I HN 0.655 nan 8.210 nan 0.000 0.523 58 K N 5.694 126.084 120.400 -0.016 0.000 2.213 58 K HA 0.406 4.726 4.320 0.001 0.000 0.270 58 K C -0.728 175.894 176.600 0.037 0.000 1.002 58 K CA -1.037 55.260 56.287 0.017 0.000 0.868 58 K CB 1.670 34.209 32.500 0.066 0.000 1.093 58 K HN 0.210 nan 8.250 nan 0.000 0.454 59 L N 3.092 124.306 121.223 -0.015 0.000 2.456 59 L HA 0.023 4.363 4.340 0.001 0.000 0.272 59 L C 0.875 177.827 176.870 0.137 0.000 1.189 59 L CA 0.515 55.343 54.840 -0.021 0.000 0.846 59 L CB -0.126 41.885 42.059 -0.080 0.000 1.111 59 L HN 0.638 nan 8.230 nan 0.000 0.475 60 H N 2.267 121.340 119.070 0.006 0.000 2.930 60 H HA 0.112 4.668 4.556 0.001 0.000 0.307 60 H C -0.140 175.201 175.328 0.021 0.000 1.247 60 H CA -0.345 55.716 56.048 0.021 0.000 1.181 60 H CB 0.007 29.795 29.762 0.044 0.000 1.390 60 H HN 0.547 nan 8.280 nan 0.000 0.549 61 Q N 0.275 120.143 119.800 0.114 0.000 2.337 61 Q HA 0.361 4.702 4.340 0.001 0.000 0.266 61 Q C -0.845 175.183 176.000 0.046 0.000 1.023 61 Q CA -0.986 54.858 55.803 0.067 0.000 0.829 61 Q CB 2.035 30.799 28.738 0.043 0.000 1.306 61 Q HN 0.287 nan 8.270 nan 0.000 0.449 62 E N 1.904 122.127 120.200 0.039 0.000 2.392 62 E HA 0.070 4.421 4.350 0.001 0.000 0.264 62 E C -1.042 175.572 176.600 0.024 0.000 1.024 62 E CA -0.028 56.389 56.400 0.028 0.000 0.903 62 E CB 0.409 30.124 29.700 0.024 0.000 0.963 62 E HN 0.530 nan 8.360 nan 0.000 0.432 63 D N 2.813 123.226 120.400 0.021 0.000 5.167 63 D HA -0.189 4.452 4.640 0.001 0.000 0.237 63 D C -0.904 175.405 176.300 0.016 0.000 1.278 63 D CA 0.596 54.607 54.000 0.019 0.000 1.266 63 D CB -0.639 40.172 40.800 0.019 0.000 0.704 63 D HN 0.603 nan 8.370 nan 0.000 0.350 64 N N 1.340 120.050 118.700 0.017 0.000 2.522 64 N HA -0.182 4.559 4.740 0.001 0.000 0.281 64 N C -0.076 175.429 175.510 -0.007 0.000 1.267 64 N CA 1.022 54.081 53.050 0.015 0.000 0.675 64 N CB -0.208 38.284 38.487 0.008 0.000 0.890 64 N HN 0.536 nan 8.380 nan 0.000 0.542 65 D N -0.124 120.290 120.400 0.024 0.000 2.325 65 D HA -0.009 4.632 4.640 0.001 0.000 0.225 65 D C 0.417 176.715 176.300 -0.004 0.000 1.096 65 D CA -0.030 53.975 54.000 0.007 0.000 0.844 65 D CB -0.348 40.476 40.800 0.040 0.000 0.925 65 D HN 0.556 nan 8.370 nan 0.000 0.513 66 Y N 1.086 121.325 120.300 -0.102 0.000 2.335 66 Y HA 0.428 4.979 4.550 0.001 0.000 0.331 66 Y C -0.537 175.289 175.900 -0.123 0.000 1.094 66 Y CA -0.759 57.287 58.100 -0.089 0.000 1.253 66 Y CB 0.462 38.887 38.460 -0.058 0.000 1.203 66 Y HN 0.016 nan 8.280 nan 0.000 0.508 67 I N 6.460 126.427 120.570 -1.005 0.000 2.692 67 I HA 0.242 4.413 4.170 0.001 0.000 0.293 67 I C -1.172 174.327 176.117 -1.029 0.000 1.200 67 I CA -0.837 59.964 61.300 -0.831 0.000 1.036 67 I CB 1.420 39.193 38.000 -0.380 0.000 1.258 67 I HN 0.646 nan 8.210 nan 0.000 0.421 68 N N 6.587 124.871 118.700 -0.693 0.000 2.454 68 N HA 0.384 5.124 4.740 0.001 0.000 0.285 68 N C -1.149 174.235 175.510 -0.210 0.000 1.233 68 N CA 0.416 53.278 53.050 -0.315 0.000 1.036 68 N CB 0.084 38.545 38.487 -0.043 0.000 1.423 68 N HN 0.673 nan 8.380 nan 0.000 0.495 69 A N 1.705 124.393 122.820 -0.220 0.000 2.566 69 A HA 0.607 4.927 4.320 0.001 0.000 0.297 69 A C -1.052 176.461 177.584 -0.118 0.000 1.059 69 A CA -0.699 51.246 52.037 -0.152 0.000 0.691 69 A CB 1.075 19.965 19.000 -0.183 0.000 1.282 69 A HN 0.355 nan 8.150 nan 0.000 0.401 70 S N 0.819 116.473 115.700 -0.076 0.000 2.521 70 S HA 0.605 5.076 4.470 0.001 0.000 0.295 70 S C -0.844 173.745 174.600 -0.019 0.000 1.098 70 S CA -0.544 57.630 58.200 -0.043 0.000 0.999 70 S CB 1.567 64.747 63.200 -0.034 0.000 1.034 70 S HN 1.183 nan 8.310 nan 0.000 0.483 71 L N 3.846 125.061 121.223 -0.012 0.000 2.283 71 L HA 0.521 4.861 4.340 0.001 0.000 0.287 71 L C -0.997 175.819 176.870 -0.090 0.000 1.073 71 L CA -0.030 54.786 54.840 -0.041 0.000 0.822 71 L CB -0.239 41.789 42.059 -0.051 0.000 1.186 71 L HN 0.640 nan 8.230 nan 0.000 0.436 72 I N 5.775 126.274 120.570 -0.118 0.000 2.287 72 I HA 0.252 4.423 4.170 0.001 0.000 0.290 72 I C 0.116 175.950 176.117 -0.471 0.000 1.069 72 I CA -0.373 60.741 61.300 -0.309 0.000 1.237 72 I CB 0.480 38.510 38.000 0.050 0.000 1.418 72 I HN 0.587 nan 8.210 nan 0.000 0.481 73 K N 7.365 127.173 120.400 -0.986 0.000 2.292 73 K HA 0.408 4.729 4.320 0.001 0.000 0.270 73 K C -0.643 175.695 176.600 -0.436 0.000 1.062 73 K CA -0.687 55.253 56.287 -0.579 0.000 0.916 73 K CB 0.694 32.949 32.500 -0.408 0.000 1.166 73 K HN 0.442 nan 8.250 nan 0.000 0.458 74 M N 3.857 123.332 119.600 -0.208 0.000 2.206 74 M HA 0.087 4.567 4.480 0.001 0.000 0.353 74 M C 0.913 177.188 176.300 -0.042 0.000 1.242 74 M CA 0.076 55.346 55.300 -0.050 0.000 1.179 74 M CB 0.534 33.150 32.600 0.027 0.000 1.374 74 M HN 0.696 nan 8.290 nan 0.000 0.427 75 E N 2.415 122.615 120.200 0.001 0.000 2.033 75 E HA -0.244 4.107 4.350 0.001 0.000 0.199 75 E C 1.475 178.073 176.600 -0.003 0.000 1.011 75 E CA 1.973 58.374 56.400 0.002 0.000 0.815 75 E CB 0.281 30.003 29.700 0.037 0.000 0.755 75 E HN 0.741 nan 8.360 nan 0.000 0.451 76 E N -0.542 119.668 120.200 0.016 0.000 2.038 76 E HA -0.202 4.149 4.350 0.001 0.000 0.195 76 E C 1.821 178.417 176.600 -0.006 0.000 1.000 76 E CA 1.030 57.435 56.400 0.009 0.000 0.803 76 E CB -0.150 29.564 29.700 0.023 0.000 0.750 76 E HN 0.322 nan 8.360 nan 0.000 0.448 77 A N 0.234 123.050 122.820 -0.006 0.000 2.209 77 A HA -0.088 4.232 4.320 0.001 0.000 0.212 77 A C 0.624 178.174 177.584 -0.058 0.000 1.158 77 A CA 0.438 52.462 52.037 -0.023 0.000 0.742 77 A CB 0.058 19.056 19.000 -0.003 0.000 0.790 77 A HN 0.321 nan 8.150 nan 0.000 0.472 78 Q N -1.472 118.289 119.800 -0.065 0.000 2.451 78 Q HA -0.194 4.147 4.340 0.001 0.000 0.305 78 Q C -0.094 175.821 176.000 -0.142 0.000 1.345 78 Q CA 1.423 57.172 55.803 -0.090 0.000 0.854 78 Q CB -1.356 27.339 28.738 -0.072 0.000 1.162 78 Q HN 0.857 nan 8.270 nan 0.000 0.440 79 R N -0.666 119.717 120.500 -0.195 0.000 2.621 79 R HA 0.609 4.950 4.340 0.001 0.000 0.284 79 R C -1.025 174.985 176.300 -0.484 0.000 0.998 79 R CA -0.288 55.603 56.100 -0.349 0.000 0.895 79 R CB 1.519 31.598 30.300 -0.369 0.000 1.195 79 R HN 0.049 nan 8.270 nan 0.000 0.450 80 S N 2.216 117.572 115.700 -0.572 0.000 2.532 80 S HA 0.603 5.074 4.470 0.001 0.000 0.301 80 S C -1.648 172.547 174.600 -0.676 0.000 1.083 80 S CA -0.499 57.398 58.200 -0.505 0.000 1.025 80 S CB 0.979 64.011 63.200 -0.281 0.000 1.056 80 S HN 0.427 nan 8.310 nan 0.000 0.494 81 Y N 0.584 120.825 120.300 -0.099 0.000 2.477 81 Y HA 0.583 5.133 4.550 0.001 0.000 0.347 81 Y C -0.312 175.541 175.900 -0.079 0.000 0.981 81 Y CA -0.964 57.099 58.100 -0.063 0.000 1.033 81 Y CB 0.979 39.430 38.460 -0.015 0.000 1.245 81 Y HN 0.436 nan 8.280 nan 0.000 0.455 82 I N 4.436 125.052 120.570 0.077 0.000 2.328 82 I HA 0.274 4.445 4.170 0.001 0.000 0.287 82 I C -0.846 175.279 176.117 0.014 0.000 1.012 82 I CA -0.320 60.980 61.300 0.001 0.000 1.195 82 I CB 0.594 38.550 38.000 -0.073 0.000 1.350 82 I HN 0.366 nan 8.210 nan 0.000 0.464 83 L N 5.736 126.968 121.223 0.015 0.000 2.307 83 L HA 0.582 4.923 4.340 0.001 0.000 0.282 83 L C 0.151 177.012 176.870 -0.015 0.000 1.051 83 L CA -0.128 54.717 54.840 0.008 0.000 0.804 83 L CB 1.604 43.670 42.059 0.012 0.000 1.197 83 L HN 0.537 nan 8.230 nan 0.000 0.431 84 T N 1.244 115.802 114.554 0.007 0.000 2.841 84 T HA 0.346 4.697 4.350 0.001 0.000 0.296 84 T C -0.955 173.760 174.700 0.025 0.000 1.166 84 T CA -0.629 61.462 62.100 -0.013 0.000 1.007 84 T CB 1.968 70.808 68.868 -0.045 0.000 1.253 84 T HN 0.694 nan 8.240 nan 0.000 0.511 85 Q N 0.996 120.787 119.800 -0.014 0.000 2.317 85 Q HA 0.599 4.940 4.340 0.001 0.000 0.229 85 Q C 0.568 176.487 176.000 -0.134 0.000 0.984 85 Q CA -0.871 54.926 55.803 -0.009 0.000 0.911 85 Q CB 0.244 28.971 28.738 -0.017 0.000 1.217 85 Q HN 0.763 nan 8.270 nan 0.000 0.501 86 G N 1.880 110.611 108.800 -0.114 0.000 2.340 86 G HA2 0.284 4.245 3.960 0.001 0.000 0.245 86 G HA3 0.284 4.245 3.960 0.001 0.000 0.245 86 G C -2.353 172.321 174.900 -0.376 0.000 1.294 86 G CA -0.966 43.934 45.100 -0.333 0.000 0.896 86 G HN 0.465 nan 8.290 nan 0.000 0.522 87 P HA 0.051 nan 4.420 nan 0.000 0.265 87 P C 0.063 177.219 177.300 -0.239 0.000 1.187 87 P CA 0.107 62.921 63.100 -0.477 0.000 0.766 87 P CB 0.667 31.893 31.700 -0.790 0.000 0.820 88 L N 5.586 126.711 121.223 -0.163 0.000 2.375 88 L HA 0.318 4.658 4.340 0.001 0.000 0.268 88 L C -1.154 175.673 176.870 -0.073 0.000 1.058 88 L CA -2.070 52.709 54.840 -0.102 0.000 0.803 88 L CB 0.860 42.871 42.059 -0.080 0.000 1.212 88 L HN 0.282 nan 8.230 nan 0.000 0.451 89 P HA -0.185 nan 4.420 nan 0.000 0.218 89 P C 0.564 177.850 177.300 -0.023 0.000 1.152 89 P CA 1.451 64.540 63.100 -0.018 0.000 0.857 89 P CB 0.120 31.810 31.700 -0.017 0.000 0.787 90 N N -2.201 116.472 118.700 -0.045 0.000 2.336 90 N HA 0.004 4.744 4.740 0.001 0.000 0.189 90 N C 1.011 176.405 175.510 -0.193 0.000 1.113 90 N CA 1.067 54.075 53.050 -0.071 0.000 0.858 90 N CB -0.159 38.313 38.487 -0.026 0.000 0.970 90 N HN 0.288 nan 8.380 nan 0.000 0.471 91 T N -3.817 110.630 114.554 -0.179 0.000 3.132 91 T HA 0.169 4.519 4.350 0.001 0.000 0.274 91 T C 1.752 176.310 174.700 -0.238 0.000 1.011 91 T CA -0.297 61.651 62.100 -0.253 0.000 0.899 91 T CB -0.754 68.098 68.868 -0.026 0.000 1.089 91 T HN 0.008 nan 8.240 nan 0.000 0.543 92 C N 1.388 120.568 119.300 -0.200 0.000 2.440 92 C HA 0.177 4.638 4.460 0.001 0.000 0.278 92 C C 3.050 177.811 174.990 -0.382 0.000 1.295 92 C CA 0.922 59.812 59.018 -0.214 0.000 1.738 92 C CB -1.295 26.481 27.740 0.060 0.000 1.987 92 C HN 0.776 nan 8.230 nan 0.000 0.492 93 G N -0.542 108.070 108.800 -0.313 0.000 2.402 93 G HA2 -0.179 3.782 3.960 0.001 0.000 0.216 93 G HA3 -0.179 3.782 3.960 0.001 0.000 0.216 93 G C 1.122 175.994 174.900 -0.048 0.000 1.162 93 G CA 0.784 45.753 45.100 -0.218 0.000 0.777 93 G HN 0.734 nan 8.290 nan 0.000 0.539 94 H N -1.061 117.976 119.070 -0.056 0.000 2.319 94 H HA -0.079 4.478 4.556 0.001 0.000 0.299 94 H C 2.254 177.507 175.328 -0.126 0.000 1.092 94 H CA 1.121 57.127 56.048 -0.071 0.000 1.302 94 H CB -0.206 29.514 29.762 -0.069 0.000 1.373 94 H HN 0.352 nan 8.280 nan 0.000 0.497 95 F N 0.582 120.395 119.950 -0.228 0.000 2.091 95 F HA -0.291 4.236 4.527 0.001 0.000 0.299 95 F C 1.609 177.148 175.800 -0.436 0.000 1.103 95 F CA 1.604 59.330 58.000 -0.456 0.000 1.228 95 F CB -0.377 38.166 39.000 -0.760 0.000 0.984 95 F HN 0.132 nan 8.300 nan 0.000 0.477 96 W N 0.576 121.839 121.300 -0.062 0.000 2.518 96 W HA -0.003 4.657 4.660 0.000 0.000 0.273 96 W C 2.488 178.980 176.519 -0.045 0.000 1.247 96 W CA 0.823 58.126 57.345 -0.069 0.000 1.288 96 W CB -0.436 28.983 29.460 -0.069 0.000 1.107 96 W HN 0.114 nan 8.180 nan 0.000 0.586 97 E N 1.000 121.276 120.200 0.127 0.000 2.051 97 E HA -0.305 4.046 4.350 0.001 0.000 0.192 97 E C 2.119 178.732 176.600 0.023 0.000 0.991 97 E CA 1.759 58.215 56.400 0.094 0.000 0.799 97 E CB -0.321 29.413 29.700 0.057 0.000 0.748 97 E HN 0.311 nan 8.360 nan 0.000 0.449 98 M N 0.351 119.879 119.600 -0.119 0.000 2.065 98 M HA -0.179 4.302 4.480 0.001 0.000 0.259 98 M C 2.145 178.333 176.300 -0.187 0.000 1.069 98 M CA 1.647 56.818 55.300 -0.216 0.000 1.110 98 M CB -0.117 32.285 32.600 -0.331 0.000 1.328 98 M HN 0.069 nan 8.290 nan 0.000 0.405 99 V N 0.262 120.042 119.914 -0.223 0.000 2.282 99 V HA -0.338 3.782 4.120 0.001 0.000 0.249 99 V C 2.189 178.318 176.094 0.057 0.000 1.057 99 V CA 2.440 64.680 62.300 -0.101 0.000 1.032 99 V CB -1.249 30.590 31.823 0.027 0.000 0.645 99 V HN 0.795 nan 8.190 nan 0.000 0.447 100 W N 1.081 122.381 121.300 -0.001 0.000 2.354 100 W HA -0.165 4.497 4.660 0.003 0.000 0.315 100 W C 2.341 178.833 176.519 -0.046 0.000 1.206 100 W CA 2.067 59.419 57.345 0.011 0.000 1.290 100 W CB -0.160 29.320 29.460 0.034 0.000 1.152 100 W HN 0.352 nan 8.180 nan 0.000 0.489 101 E N -0.349 119.889 120.200 0.062 0.000 2.152 101 E HA -0.212 4.139 4.350 0.001 0.000 0.192 101 E C 1.955 178.453 176.600 -0.169 0.000 0.983 101 E CA 0.888 57.215 56.400 -0.121 0.000 0.818 101 E CB -0.156 29.268 29.700 -0.461 0.000 0.758 101 E HN 0.159 nan 8.360 nan 0.000 0.467 102 Q N 0.275 119.980 119.800 -0.158 0.000 2.403 102 Q HA 0.058 4.398 4.340 0.001 0.000 0.203 102 Q C -0.166 175.764 176.000 -0.117 0.000 0.932 102 Q CA 0.214 55.944 55.803 -0.123 0.000 0.945 102 Q CB 0.360 29.020 28.738 -0.129 0.000 1.045 102 Q HN 0.172 nan 8.270 nan 0.000 0.511 103 K N 0.392 120.692 120.400 -0.168 0.000 3.096 103 K HA -0.110 4.210 4.320 0.001 0.000 0.266 103 K C -0.566 175.973 176.600 -0.102 0.000 1.043 103 K CA 0.297 56.475 56.287 -0.181 0.000 0.758 103 K CB -1.785 30.631 32.500 -0.139 0.000 1.260 103 K HN 0.063 nan 8.250 nan 0.000 0.481 104 S N -0.050 115.594 115.700 -0.094 0.000 2.576 104 S HA 0.181 4.652 4.470 0.001 0.000 0.276 104 S C 1.298 175.860 174.600 -0.064 0.000 1.339 104 S CA -0.412 57.751 58.200 -0.061 0.000 1.039 104 S CB 1.649 64.812 63.200 -0.060 0.000 0.902 104 S HN 0.464 nan 8.310 nan 0.000 0.516 105 R N 1.980 122.417 120.500 -0.106 0.000 2.167 105 R HA 0.270 4.611 4.340 0.001 0.000 0.201 105 R C 0.722 177.002 176.300 -0.033 0.000 1.024 105 R CA 0.744 56.722 56.100 -0.204 0.000 1.053 105 R CB -0.215 29.721 30.300 -0.608 0.000 0.987 105 R HN 0.662 nan 8.270 nan 0.000 0.493 106 G N -0.152 108.662 108.800 0.023 0.000 2.482 106 G HA2 0.573 4.534 3.960 0.001 0.000 0.317 106 G HA3 0.573 4.534 3.960 0.001 0.000 0.317 106 G C -1.672 173.314 174.900 0.143 0.000 1.241 106 G CA -0.507 44.676 45.100 0.139 0.000 0.967 106 G HN 0.027 nan 8.290 nan 0.000 0.482 107 V N 1.505 121.555 119.914 0.226 0.000 2.444 107 V HA 0.439 4.560 4.120 0.001 0.000 0.294 107 V C -0.401 175.761 176.094 0.112 0.000 1.022 107 V CA -0.654 61.782 62.300 0.226 0.000 0.850 107 V CB 1.728 33.829 31.823 0.463 0.000 0.992 107 V HN 0.543 nan 8.190 nan 0.000 0.426 108 V N 6.331 126.242 119.914 -0.004 0.000 2.357 108 V HA 0.490 4.610 4.120 0.001 0.000 0.284 108 V C -0.102 175.844 176.094 -0.247 0.000 1.018 108 V CA -0.338 61.879 62.300 -0.138 0.000 0.841 108 V CB 1.511 33.067 31.823 -0.445 0.000 0.991 108 V HN 0.904 nan 8.190 nan 0.000 0.437 109 M N 5.981 125.409 119.600 -0.286 0.000 2.167 109 M HA 0.515 4.996 4.480 0.001 0.000 0.333 109 M C -0.545 175.627 176.300 -0.213 0.000 1.030 109 M CA -0.379 54.612 55.300 -0.515 0.000 0.963 109 M CB 1.127 33.388 32.600 -0.564 0.000 1.589 109 M HN 0.566 nan 8.290 nan 0.000 0.431 110 L N 4.358 125.433 121.223 -0.246 0.000 2.818 110 L HA 0.338 4.678 4.340 0.001 0.000 0.243 110 L C -0.443 176.435 176.870 0.012 0.000 1.185 110 L CA -0.341 54.476 54.840 -0.039 0.000 0.988 110 L CB -0.672 41.316 42.059 -0.119 0.000 1.292 110 L HN 0.749 nan 8.230 nan 0.000 0.519 111 N N -1.385 117.342 118.700 0.044 0.000 2.455 111 N HA 0.558 5.298 4.740 0.001 0.000 0.278 111 N C -0.647 175.035 175.510 0.286 0.000 1.291 111 N CA -1.008 52.112 53.050 0.117 0.000 0.780 111 N CB 1.264 39.786 38.487 0.058 0.000 1.520 111 N HN -0.133 nan 8.380 nan 0.000 0.486 112 R N -0.044 120.610 120.500 0.257 0.000 2.532 112 R HA 0.385 4.725 4.340 0.001 0.000 0.272 112 R C 0.739 177.186 176.300 0.244 0.000 1.032 112 R CA -0.781 55.505 56.100 0.311 0.000 1.089 112 R CB 1.237 31.648 30.300 0.184 0.000 1.098 112 R HN 0.458 nan 8.270 nan 0.000 0.526 113 V N 1.440 121.510 119.914 0.261 0.000 2.332 113 V HA -0.175 3.945 4.120 0.001 0.000 0.248 113 V C 1.006 177.164 176.094 0.105 0.000 1.055 113 V CA 1.614 64.019 62.300 0.174 0.000 1.038 113 V CB -0.252 31.636 31.823 0.108 0.000 0.651 113 V HN 0.633 nan 8.190 nan 0.000 0.450 114 M N 0.054 119.707 119.600 0.089 0.000 2.243 114 M HA 0.447 4.928 4.480 0.001 0.000 0.324 114 M C -1.019 175.313 176.300 0.053 0.000 1.031 114 M CA -0.120 55.214 55.300 0.057 0.000 0.949 114 M CB 1.617 34.238 32.600 0.036 0.000 1.615 114 M HN 0.178 nan 8.290 nan 0.000 0.430 115 E N 3.265 123.486 120.200 0.035 0.000 2.314 115 E HA 0.342 4.693 4.350 0.001 0.000 0.272 115 E C -0.972 175.615 176.600 -0.022 0.000 0.884 115 E CA -0.836 55.567 56.400 0.005 0.000 0.753 115 E CB 1.913 31.613 29.700 -0.001 0.000 1.213 115 E HN 0.683 nan 8.360 nan 0.000 0.432 116 K N 0.814 121.184 120.400 -0.050 0.000 3.016 116 K HA -0.282 4.039 4.320 0.001 0.000 0.262 116 K C 0.684 177.290 176.600 0.010 0.000 1.043 116 K CA 0.674 56.935 56.287 -0.043 0.000 0.761 116 K CB -1.553 30.878 32.500 -0.115 0.000 1.230 116 K HN 1.050 nan 8.250 nan 0.000 0.485 117 G N -1.090 107.720 108.800 0.016 0.000 2.175 117 G HA2 -0.367 3.594 3.960 0.001 0.000 0.265 117 G HA3 -0.367 3.594 3.960 0.001 0.000 0.265 117 G C 0.034 174.948 174.900 0.023 0.000 0.979 117 G CA 0.627 45.740 45.100 0.023 0.000 0.663 117 G HN 0.427 nan 8.290 nan 0.000 0.533 118 S N -0.609 115.105 115.700 0.022 0.000 2.607 118 S HA 0.724 5.195 4.470 0.001 0.000 0.303 118 S C 0.213 174.830 174.600 0.028 0.000 1.086 118 S CA -0.833 57.382 58.200 0.026 0.000 0.995 118 S CB 1.770 64.989 63.200 0.033 0.000 1.084 118 S HN 0.398 nan 8.310 nan 0.000 0.507 119 L N 2.788 124.025 121.223 0.023 0.000 2.360 119 L HA 0.295 4.635 4.340 0.001 0.000 0.276 119 L C 1.060 177.950 176.870 0.033 0.000 1.121 119 L CA -0.253 54.602 54.840 0.024 0.000 0.845 119 L CB 0.338 42.403 42.059 0.009 0.000 1.143 119 L HN 0.555 nan 8.230 nan 0.000 0.452 120 K N 2.093 122.526 120.400 0.054 0.000 2.348 120 K HA 0.189 4.510 4.320 0.001 0.000 0.194 120 K C 0.060 176.701 176.600 0.068 0.000 1.052 120 K CA 0.295 56.626 56.287 0.072 0.000 1.004 120 K CB 0.311 32.867 32.500 0.092 0.000 0.873 120 K HN 0.811 nan 8.250 nan 0.000 0.523 121 C N -2.385 116.957 119.300 0.070 0.000 3.292 121 C HA 0.771 5.232 4.460 0.001 0.000 0.338 121 C C -0.591 174.434 174.990 0.059 0.000 1.323 121 C CA -1.430 57.618 59.018 0.050 0.000 1.232 121 C CB 0.652 28.447 27.740 0.092 0.000 1.517 121 C HN 0.260 nan 8.230 nan 0.000 0.470 122 A N 1.045 123.887 122.820 0.038 0.000 2.386 122 A HA 0.523 4.843 4.320 0.001 0.000 0.248 122 A C 0.327 177.954 177.584 0.071 0.000 1.082 122 A CA 0.185 52.246 52.037 0.039 0.000 0.789 122 A CB 0.196 19.211 19.000 0.025 0.000 1.025 122 A HN 1.216 nan 8.150 nan 0.000 0.490 123 Q N 1.378 121.131 119.800 -0.078 0.000 2.465 123 Q HA 0.164 4.505 4.340 0.001 0.000 0.237 123 Q C -0.188 175.705 176.000 -0.178 0.000 1.288 123 Q CA 0.628 56.235 55.803 -0.327 0.000 0.888 123 Q CB -0.632 27.890 28.738 -0.361 0.000 1.570 123 Q HN 0.719 nan 8.270 nan 0.000 0.532 124 Y N 1.471 121.740 120.300 -0.052 0.000 2.457 124 Y HA 0.354 4.904 4.550 0.001 0.000 0.263 124 Y C -0.615 175.631 175.900 0.577 0.000 1.164 124 Y CA -1.208 57.035 58.100 0.239 0.000 1.274 124 Y CB -0.338 38.140 38.460 0.031 0.000 1.097 124 Y HN 0.396 nan 8.280 nan 0.000 0.523 125 W N -0.075 121.182 121.300 -0.071 0.000 2.962 125 W HA 0.807 5.468 4.660 0.001 0.000 0.341 125 W C -3.326 173.144 176.519 -0.081 0.000 1.155 125 W CA -3.283 54.037 57.345 -0.041 0.000 1.165 125 W CB 0.671 29.964 29.460 -0.278 0.000 1.435 125 W HN -0.343 nan 8.180 nan 0.000 0.546 126 P HA 0.124 nan 4.420 nan 0.000 0.276 126 P C 0.114 177.387 177.300 -0.045 0.000 1.235 126 P CA 0.027 63.082 63.100 -0.076 0.000 0.772 126 P CB 1.258 32.943 31.700 -0.024 0.000 0.871 127 Q N 1.210 120.926 119.800 -0.139 0.000 2.398 127 Q HA 0.078 4.418 4.340 0.001 0.000 0.204 127 Q C 0.131 176.129 176.000 -0.002 0.000 0.932 127 Q CA 0.848 56.614 55.803 -0.063 0.000 0.916 127 Q CB 0.300 28.955 28.738 -0.137 0.000 1.024 127 Q HN 0.476 nan 8.270 nan 0.000 0.504 128 K N 0.056 120.442 120.400 -0.023 0.000 2.427 128 K HA 0.176 4.497 4.320 0.001 0.000 0.252 128 K C -0.259 176.332 176.600 -0.014 0.000 0.931 128 K CA -0.324 55.955 56.287 -0.014 0.000 0.793 128 K CB 1.872 34.354 32.500 -0.030 0.000 1.211 128 K HN -0.169 nan 8.250 nan 0.000 0.426 129 E N 1.490 121.687 120.200 -0.005 0.000 2.086 129 E HA -0.267 4.084 4.350 0.001 0.000 0.200 129 E C 1.395 177.982 176.600 -0.021 0.000 1.012 129 E CA 1.809 58.204 56.400 -0.008 0.000 0.812 129 E CB 0.188 29.885 29.700 -0.004 0.000 0.743 129 E HN 0.579 nan 8.360 nan 0.000 0.453 130 E N 0.360 120.546 120.200 -0.024 0.000 2.502 130 E HA -0.083 4.268 4.350 0.001 0.000 0.194 130 E C -0.018 176.557 176.600 -0.042 0.000 1.062 130 E CA 0.551 56.932 56.400 -0.030 0.000 0.867 130 E CB 0.211 29.895 29.700 -0.026 0.000 0.888 130 E HN 0.012 nan 8.360 nan 0.000 0.510 131 K N 2.933 123.303 120.400 -0.049 0.000 2.533 131 K HA 0.113 4.433 4.320 0.001 0.000 0.207 131 K C 0.208 176.758 176.600 -0.082 0.000 1.052 131 K CA -0.237 56.010 56.287 -0.067 0.000 1.030 131 K CB 1.013 33.471 32.500 -0.070 0.000 1.522 131 K HN 0.252 nan 8.250 nan 0.000 0.543 132 E N 2.560 122.708 120.200 -0.087 0.000 2.392 132 E HA 0.162 4.513 4.350 0.001 0.000 0.256 132 E C -0.532 175.970 176.600 -0.162 0.000 1.145 132 E CA -0.140 56.195 56.400 -0.107 0.000 0.929 132 E CB 0.986 30.629 29.700 -0.095 0.000 0.998 132 E HN 0.218 nan 8.360 nan 0.000 0.442 133 M N 1.867 121.336 119.600 -0.219 0.000 2.294 133 M HA 0.434 4.915 4.480 0.001 0.000 0.335 133 M C -0.490 175.509 176.300 -0.502 0.000 1.079 133 M CA -0.622 54.443 55.300 -0.392 0.000 0.982 133 M CB 1.611 33.927 32.600 -0.473 0.000 1.651 133 M HN 0.412 nan 8.290 nan 0.000 0.437 134 I N 2.801 123.059 120.570 -0.521 0.000 2.404 134 I HA 0.371 4.542 4.170 0.001 0.000 0.293 134 I C -1.242 174.557 176.117 -0.531 0.000 0.992 134 I CA -0.490 60.564 61.300 -0.409 0.000 1.149 134 I CB 1.414 39.293 38.000 -0.202 0.000 1.315 134 I HN 0.530 nan 8.210 nan 0.000 0.446 135 F N 4.916 124.858 119.950 -0.014 0.000 2.293 135 F HA 0.324 4.851 4.527 0.000 0.000 0.370 135 F C 1.399 177.200 175.800 0.002 0.000 1.090 135 F CA -0.496 57.513 58.000 0.015 0.000 1.133 135 F CB 0.569 39.612 39.000 0.072 0.000 1.360 135 F HN 0.512 nan 8.300 nan 0.000 0.489 136 E N 1.185 121.446 120.200 0.102 0.000 2.110 136 E HA -0.209 4.141 4.350 0.001 0.000 0.193 136 E C 1.569 178.213 176.600 0.074 0.000 0.988 136 E CA 1.521 57.954 56.400 0.055 0.000 0.804 136 E CB 0.047 29.759 29.700 0.020 0.000 0.745 136 E HN 0.680 nan 8.360 nan 0.000 0.458 137 D N 0.190 120.650 120.400 0.099 0.000 2.178 137 D HA -0.144 4.497 4.640 0.001 0.000 0.201 137 D C 1.783 178.147 176.300 0.107 0.000 0.980 137 D CA 1.786 55.844 54.000 0.097 0.000 0.842 137 D CB -0.592 40.267 40.800 0.097 0.000 0.948 137 D HN 0.224 nan 8.370 nan 0.000 0.472 138 T N -4.329 110.300 114.554 0.126 0.000 3.085 138 T HA 0.153 4.504 4.350 0.001 0.000 0.264 138 T C 0.423 175.155 174.700 0.054 0.000 1.019 138 T CA -0.108 62.052 62.100 0.100 0.000 0.910 138 T CB -0.537 68.403 68.868 0.119 0.000 1.059 138 T HN 0.045 nan 8.240 nan 0.000 0.542 139 N N 0.736 119.471 118.700 0.058 0.000 2.714 139 N HA -0.123 4.618 4.740 0.001 0.000 0.253 139 N C -1.124 174.363 175.510 -0.038 0.000 1.024 139 N CA 0.416 53.468 53.050 0.004 0.000 0.726 139 N CB -1.793 36.678 38.487 -0.026 0.000 0.908 139 N HN 0.719 nan 8.380 nan 0.000 0.542 140 L N -0.460 120.786 121.223 0.038 0.000 2.388 140 L HA 0.521 4.862 4.340 0.001 0.000 0.264 140 L C 0.203 177.108 176.870 0.058 0.000 0.998 140 L CA -0.887 53.960 54.840 0.011 0.000 0.817 140 L CB 2.162 44.264 42.059 0.072 0.000 1.338 140 L HN 0.055 nan 8.230 nan 0.000 0.414 141 K N 2.056 122.438 120.400 -0.029 0.000 2.270 141 K HA 0.721 5.042 4.320 0.001 0.000 0.255 141 K C -1.786 174.768 176.600 -0.076 0.000 0.936 141 K CA -0.655 55.593 56.287 -0.066 0.000 0.809 141 K CB 2.023 34.474 32.500 -0.082 0.000 1.131 141 K HN 0.394 nan 8.250 nan 0.000 0.427 142 L N 2.759 123.912 121.223 -0.116 0.000 2.381 142 L HA 0.503 4.844 4.340 0.001 0.000 0.274 142 L C -1.489 175.310 176.870 -0.118 0.000 0.988 142 L CA 0.111 54.857 54.840 -0.156 0.000 0.824 142 L CB 2.237 44.166 42.059 -0.216 0.000 1.263 142 L HN 0.666 nan 8.230 nan 0.000 0.410 143 T N 5.207 119.708 114.554 -0.088 0.000 2.841 143 T HA 0.433 4.784 4.350 0.001 0.000 0.285 143 T C -0.787 173.898 174.700 -0.025 0.000 0.991 143 T CA -0.399 61.670 62.100 -0.052 0.000 0.966 143 T CB 1.456 70.300 68.868 -0.040 0.000 0.962 143 T HN 0.517 nan 8.240 nan 0.000 0.438 144 L N 4.937 126.159 121.223 -0.001 0.000 2.418 144 L HA 0.271 4.612 4.340 0.001 0.000 0.274 144 L C 0.608 177.486 176.870 0.014 0.000 1.135 144 L CA 0.178 55.035 54.840 0.028 0.000 0.870 144 L CB -0.124 41.971 42.059 0.059 0.000 1.154 144 L HN 0.612 nan 8.230 nan 0.000 0.462 145 I N 2.306 122.884 120.570 0.013 0.000 2.729 145 I HA 0.157 4.328 4.170 0.001 0.000 0.256 145 I C 0.819 176.944 176.117 0.013 0.000 1.115 145 I CA 1.001 62.307 61.300 0.010 0.000 1.446 145 I CB -0.684 37.321 38.000 0.009 0.000 1.176 145 I HN 0.781 nan 8.210 nan 0.000 0.446 146 S N 0.041 115.751 115.700 0.016 0.000 2.565 146 S HA 0.552 5.023 4.470 0.001 0.000 0.269 146 S C -1.021 173.591 174.600 0.020 0.000 1.153 146 S CA -0.728 57.481 58.200 0.016 0.000 0.835 146 S CB 3.049 66.256 63.200 0.011 0.000 1.122 146 S HN 0.201 nan 8.310 nan 0.000 0.462 147 E N 0.268 120.481 120.200 0.022 0.000 2.290 147 E HA 0.462 4.813 4.350 0.001 0.000 0.274 147 E C -2.244 174.362 176.600 0.010 0.000 0.889 147 E CA -0.411 56.005 56.400 0.027 0.000 0.760 147 E CB 1.758 31.489 29.700 0.052 0.000 1.206 147 E HN 0.599 nan 8.360 nan 0.000 0.419 148 D N 4.830 125.229 120.400 -0.001 0.000 2.420 148 D HA 0.300 4.941 4.640 0.001 0.000 0.255 148 D C -0.941 175.321 176.300 -0.063 0.000 1.185 148 D CA -0.407 53.580 54.000 -0.022 0.000 0.904 148 D CB 0.589 41.385 40.800 -0.006 0.000 1.102 148 D HN 0.407 nan 8.370 nan 0.000 0.534 149 I N 4.156 124.684 120.570 -0.070 0.000 2.322 149 I HA 0.181 4.351 4.170 0.001 0.000 0.292 149 I C 1.011 177.028 176.117 -0.166 0.000 1.060 149 I CA -0.267 60.967 61.300 -0.110 0.000 1.309 149 I CB 0.483 38.440 38.000 -0.073 0.000 1.415 149 I HN 0.012 nan 8.210 nan 0.000 0.492 150 K N 3.581 123.814 120.400 -0.279 0.000 2.393 150 K HA 0.462 4.783 4.320 0.001 0.000 0.241 150 K C 1.020 177.455 176.600 -0.276 0.000 1.055 150 K CA -0.691 55.414 56.287 -0.304 0.000 0.951 150 K CB 1.221 33.413 32.500 -0.513 0.000 1.285 150 K HN 0.425 nan 8.250 nan 0.000 0.500 151 S N 0.249 115.799 115.700 -0.251 0.000 2.351 151 S HA -0.171 4.300 4.470 0.001 0.000 0.220 151 S C 1.843 176.149 174.600 -0.490 0.000 1.035 151 S CA 1.655 59.623 58.200 -0.388 0.000 1.031 151 S CB -0.383 62.543 63.200 -0.456 0.000 0.928 151 S HN 0.516 nan 8.310 nan 0.000 0.433 152 Y N 0.565 120.816 120.300 -0.082 0.000 2.458 152 Y HA 0.345 4.895 4.550 0.001 0.000 0.254 152 Y C 0.434 176.226 175.900 -0.179 0.000 1.120 152 Y CA -0.721 57.307 58.100 -0.119 0.000 1.282 152 Y CB 0.319 38.796 38.460 0.029 0.000 1.109 152 Y HN 0.470 nan 8.280 nan 0.000 0.526 153 Y N -3.411 116.873 120.300 -0.027 0.000 2.725 153 Y HA 0.743 5.294 4.550 0.001 0.000 0.333 153 Y C -1.163 174.758 175.900 0.035 0.000 1.242 153 Y CA -1.793 56.291 58.100 -0.028 0.000 1.059 153 Y CB 1.143 39.725 38.460 0.204 0.000 1.306 153 Y HN -0.347 nan 8.280 nan 0.000 0.454 154 T N 2.141 116.782 114.554 0.145 0.000 2.881 154 T HA 0.592 4.943 4.350 0.001 0.000 0.290 154 T C -1.418 173.424 174.700 0.238 0.000 1.000 154 T CA -0.665 61.465 62.100 0.051 0.000 0.978 154 T CB 1.540 70.407 68.868 -0.001 0.000 0.997 154 T HN 0.627 nan 8.240 nan 0.000 0.443 155 V N 4.347 124.339 119.914 0.129 0.000 2.435 155 V HA 0.587 4.708 4.120 0.001 0.000 0.290 155 V C 0.110 176.161 176.094 -0.072 0.000 1.030 155 V CA -0.885 61.391 62.300 -0.040 0.000 0.881 155 V CB 1.361 33.153 31.823 -0.051 0.000 0.983 155 V HN 0.709 nan 8.190 nan 0.000 0.445 156 R N 3.081 123.511 120.500 -0.116 0.000 2.599 156 R HA 0.540 4.881 4.340 0.001 0.000 0.295 156 R C -0.870 175.390 176.300 -0.066 0.000 0.963 156 R CA -0.721 55.353 56.100 -0.043 0.000 0.883 156 R CB 2.298 32.598 30.300 0.001 0.000 1.171 156 R HN 0.685 nan 8.270 nan 0.000 0.450 157 Q N 2.785 122.567 119.800 -0.029 0.000 2.278 157 Q HA 0.425 4.766 4.340 0.001 0.000 0.257 157 Q C -0.795 175.208 176.000 0.006 0.000 0.928 157 Q CA -0.282 55.513 55.803 -0.013 0.000 0.932 157 Q CB 1.467 30.203 28.738 -0.003 0.000 1.221 157 Q HN 0.321 nan 8.270 nan 0.000 0.434 158 L N 1.516 122.748 121.223 0.015 0.000 2.370 158 L HA 0.524 4.865 4.340 0.001 0.000 0.266 158 L C -0.452 176.418 176.870 0.001 0.000 1.002 158 L CA -0.781 54.059 54.840 -0.000 0.000 0.818 158 L CB 2.177 44.226 42.059 -0.017 0.000 1.325 158 L HN 0.575 nan 8.230 nan 0.000 0.418 159 E N 2.377 122.567 120.200 -0.015 0.000 2.129 159 E HA 0.438 4.789 4.350 0.001 0.000 0.268 159 E C -1.656 174.936 176.600 -0.012 0.000 0.900 159 E CA -0.793 55.612 56.400 0.008 0.000 0.755 159 E CB 1.817 31.525 29.700 0.013 0.000 1.117 159 E HN 0.415 nan 8.360 nan 0.000 0.410 160 L N 4.428 125.682 121.223 0.052 0.000 2.272 160 L HA 0.408 4.749 4.340 0.001 0.000 0.289 160 L C -0.794 176.178 176.870 0.171 0.000 1.032 160 L CA -0.146 54.738 54.840 0.073 0.000 0.810 160 L CB 1.407 43.570 42.059 0.173 0.000 1.205 160 L HN 0.633 nan 8.230 nan 0.000 0.422 161 E N 3.872 124.079 120.200 0.011 0.000 2.171 161 E HA 0.217 4.568 4.350 0.001 0.000 0.271 161 E C -0.897 175.503 176.600 -0.334 0.000 0.916 161 E CA -0.751 55.604 56.400 -0.075 0.000 0.774 161 E CB 1.017 30.687 29.700 -0.050 0.000 1.128 161 E HN 0.605 nan 8.360 nan 0.000 0.403 162 N N 5.504 123.808 118.700 -0.660 0.000 2.439 162 N HA 0.061 4.802 4.740 0.001 0.000 0.243 162 N C 0.760 176.067 175.510 -0.338 0.000 1.088 162 N CA 0.098 52.678 53.050 -0.784 0.000 0.940 162 N CB 0.600 38.335 38.487 -1.253 0.000 1.180 162 N HN 0.696 nan 8.380 nan 0.000 0.505 163 L N 2.178 123.262 121.223 -0.231 0.000 2.191 163 L HA -0.136 4.205 4.340 0.001 0.000 0.212 163 L C 1.884 178.696 176.870 -0.096 0.000 1.103 163 L CA 0.940 55.704 54.840 -0.126 0.000 0.769 163 L CB -0.289 41.716 42.059 -0.090 0.000 0.908 163 L HN 0.478 nan 8.230 nan 0.000 0.438 164 T N -1.349 113.138 114.554 -0.112 0.000 2.746 164 T HA -0.149 4.201 4.350 0.001 0.000 0.267 164 T C 1.765 176.441 174.700 -0.041 0.000 1.039 164 T CA 1.999 64.060 62.100 -0.065 0.000 1.142 164 T CB -0.181 68.650 68.868 -0.060 0.000 0.866 164 T HN 0.538 nan 8.240 nan 0.000 0.444 165 T N -1.546 112.978 114.554 -0.049 0.000 3.010 165 T HA 0.227 4.577 4.350 0.001 0.000 0.257 165 T C 0.825 175.533 174.700 0.012 0.000 1.020 165 T CA -0.059 62.043 62.100 0.004 0.000 0.938 165 T CB 0.006 68.907 68.868 0.055 0.000 1.049 165 T HN 0.376 nan 8.240 nan 0.000 0.522 166 Q N 0.212 119.999 119.800 -0.021 0.000 2.406 166 Q HA -0.188 4.152 4.340 0.001 0.000 0.236 166 Q C -0.187 175.841 176.000 0.046 0.000 0.799 166 Q CA 0.891 56.692 55.803 -0.003 0.000 1.286 166 Q CB -1.592 27.149 28.738 0.005 0.000 1.615 166 Q HN 0.762 nan 8.270 nan 0.000 0.621 167 E N 1.284 121.540 120.200 0.095 0.000 2.360 167 E HA 0.192 4.543 4.350 0.001 0.000 0.269 167 E C 0.116 176.909 176.600 0.322 0.000 1.022 167 E CA 0.682 57.225 56.400 0.239 0.000 0.887 167 E CB 0.696 30.646 29.700 0.417 0.000 0.990 167 E HN 0.236 nan 8.360 nan 0.000 0.426 168 T N 1.775 116.510 114.554 0.301 0.000 2.907 168 T HA 0.661 5.012 4.350 0.001 0.000 0.292 168 T C -0.279 174.578 174.700 0.261 0.000 1.043 168 T CA -1.037 61.239 62.100 0.292 0.000 1.003 168 T CB 1.627 70.580 68.868 0.142 0.000 1.084 168 T HN 0.387 nan 8.240 nan 0.000 0.483 169 R N 0.564 121.220 120.500 0.260 0.000 2.725 169 R HA 0.424 4.765 4.340 0.001 0.000 0.277 169 R C -0.959 175.397 176.300 0.094 0.000 0.987 169 R CA -0.850 55.317 56.100 0.112 0.000 0.901 169 R CB 2.524 32.820 30.300 -0.007 0.000 1.207 169 R HN 0.861 nan 8.270 nan 0.000 0.463 170 E N 3.660 123.890 120.200 0.050 0.000 2.229 170 E HA 0.193 4.544 4.350 0.001 0.000 0.283 170 E C -0.618 176.004 176.600 0.037 0.000 1.030 170 E CA -0.425 55.998 56.400 0.040 0.000 0.836 170 E CB 0.701 30.418 29.700 0.028 0.000 1.068 170 E HN 0.268 nan 8.360 nan 0.000 0.401 171 I N 5.452 126.061 120.570 0.065 0.000 2.441 171 I HA 0.287 4.458 4.170 0.001 0.000 0.295 171 I C -0.091 176.086 176.117 0.100 0.000 0.994 171 I CA -0.884 60.483 61.300 0.112 0.000 1.144 171 I CB 1.335 39.471 38.000 0.226 0.000 1.314 171 I HN 0.615 nan 8.210 nan 0.000 0.445 172 L N 5.454 126.739 121.223 0.104 0.000 2.272 172 L HA 0.349 4.690 4.340 0.001 0.000 0.289 172 L C 0.104 177.015 176.870 0.067 0.000 1.032 172 L CA -0.436 54.417 54.840 0.021 0.000 0.810 172 L CB 0.938 43.032 42.059 0.057 0.000 1.205 172 L HN 0.518 nan 8.230 nan 0.000 0.422 173 H N 4.590 123.560 119.070 -0.166 0.000 2.597 173 H HA 0.289 4.846 4.556 0.002 0.000 0.303 173 H C -1.385 173.806 175.328 -0.228 0.000 1.057 173 H CA -0.556 55.427 56.048 -0.108 0.000 1.261 173 H CB 0.738 30.394 29.762 -0.176 0.000 1.397 173 H HN 0.352 nan 8.280 nan 0.000 0.461 174 F N 4.452 124.317 119.950 -0.143 0.000 2.361 174 F HA 0.164 4.691 4.527 0.001 0.000 0.364 174 F C 0.464 176.335 175.800 0.119 0.000 1.120 174 F CA -0.449 57.601 58.000 0.084 0.000 1.102 174 F CB 0.609 39.607 39.000 -0.004 0.000 1.183 174 F HN 0.568 nan 8.300 nan 0.000 0.476 175 H N 4.072 123.252 119.070 0.184 0.000 2.685 175 H HA 0.211 4.767 4.556 0.001 0.000 0.307 175 H C -1.325 174.054 175.328 0.085 0.000 1.017 175 H CA -0.916 55.133 56.048 0.000 0.000 1.237 175 H CB 0.703 30.404 29.762 -0.101 0.000 1.409 175 H HN 0.666 nan 8.280 nan 0.000 0.488 176 Y N 5.323 125.571 120.300 -0.087 0.000 2.539 176 Y HA 0.013 4.563 4.550 0.001 0.000 0.352 176 Y C 1.036 176.922 175.900 -0.024 0.000 1.004 176 Y CA 0.204 58.094 58.100 -0.349 0.000 1.278 176 Y CB 0.818 38.861 38.460 -0.695 0.000 1.136 176 Y HN 0.720 nan 8.280 nan 0.000 0.528 177 T N -1.725 112.618 114.554 -0.351 0.000 3.086 177 T HA -0.014 4.337 4.350 0.001 0.000 0.250 177 T C 0.978 175.560 174.700 -0.197 0.000 1.074 177 T CA 0.623 62.556 62.100 -0.278 0.000 0.988 177 T CB -0.168 68.481 68.868 -0.365 0.000 0.988 177 T HN 0.653 nan 8.240 nan 0.000 0.530 178 T N -2.410 111.913 114.554 -0.385 0.000 3.174 178 T HA 0.210 4.561 4.350 0.001 0.000 0.269 178 T C 0.073 174.802 174.700 0.049 0.000 1.017 178 T CA -0.857 61.139 62.100 -0.174 0.000 0.899 178 T CB -0.288 68.514 68.868 -0.111 0.000 1.077 178 T HN 0.440 nan 8.240 nan 0.000 0.552 179 W N 4.106 125.454 121.300 0.081 0.000 2.308 179 W HA 0.299 4.960 4.660 0.002 0.000 0.324 179 W C -2.680 173.846 176.519 0.012 0.000 1.387 179 W CA -2.231 55.199 57.345 0.142 0.000 1.250 179 W CB 0.580 30.139 29.460 0.165 0.000 1.257 179 W HN 0.126 nan 8.180 nan 0.000 0.554 180 P HA -0.017 nan 4.420 nan 0.000 0.269 180 P C 0.440 177.801 177.300 0.103 0.000 1.215 180 P CA 0.216 63.325 63.100 0.014 0.000 0.780 180 P CB 0.863 32.500 31.700 -0.106 0.000 0.898 181 D N 0.142 120.533 120.400 -0.015 0.000 2.178 181 D HA -0.036 4.604 4.640 0.001 0.000 0.201 181 D C 0.096 176.076 176.300 -0.534 0.000 0.980 181 D CA 1.448 55.290 54.000 -0.264 0.000 0.842 181 D CB -0.184 40.407 40.800 -0.348 0.000 0.948 181 D HN 0.326 nan 8.370 nan 0.000 0.472 182 F N -1.167 118.814 119.950 0.053 0.000 2.551 182 F HA 0.515 5.043 4.527 0.001 0.000 0.316 182 F C 1.348 177.146 175.800 -0.005 0.000 1.089 182 F CA -0.494 57.523 58.000 0.029 0.000 0.915 182 F CB 2.049 41.053 39.000 0.006 0.000 1.186 182 F HN 0.050 nan 8.300 nan 0.000 0.456 183 G N 1.030 109.939 108.800 0.181 0.000 2.552 183 G HA2 -0.039 3.922 3.960 0.001 0.000 0.265 183 G HA3 -0.039 3.922 3.960 0.001 0.000 0.265 183 G C -0.854 174.005 174.900 -0.069 0.000 1.234 183 G CA -0.226 44.898 45.100 0.040 0.000 0.944 183 G HN 1.488 nan 8.290 nan 0.000 0.568 184 V N -3.145 116.589 119.914 -0.299 0.000 3.074 184 V HA 0.863 4.984 4.120 0.001 0.000 0.314 184 V C -2.459 173.138 176.094 -0.827 0.000 1.117 184 V CA -1.692 60.145 62.300 -0.772 0.000 1.014 184 V CB 1.554 32.907 31.823 -0.784 0.000 1.057 184 V HN 0.827 nan 8.190 nan 0.000 0.438 185 P HA 0.205 nan 4.420 nan 0.000 0.267 185 P C 0.560 177.671 177.300 -0.315 0.000 1.200 185 P CA 0.163 62.871 63.100 -0.654 0.000 0.772 185 P CB 0.620 31.940 31.700 -0.633 0.000 0.855 186 E N 0.445 120.558 120.200 -0.146 0.000 2.106 186 E HA -0.078 4.272 4.350 0.001 0.000 0.192 186 E C 0.316 176.933 176.600 0.028 0.000 0.984 186 E CA 0.801 57.174 56.400 -0.045 0.000 0.806 186 E CB 0.186 29.870 29.700 -0.027 0.000 0.750 186 E HN 0.385 nan 8.360 nan 0.000 0.458 187 S N -0.620 115.101 115.700 0.035 0.000 2.513 187 S HA 0.303 4.774 4.470 0.001 0.000 0.299 187 S C -2.338 172.337 174.600 0.126 0.000 1.087 187 S CA -1.683 56.551 58.200 0.058 0.000 1.012 187 S CB 1.574 64.782 63.200 0.013 0.000 1.044 187 S HN -0.139 nan 8.310 nan 0.000 0.485 188 P HA 0.217 nan 4.420 nan 0.000 0.241 188 P C 1.224 178.554 177.300 0.050 0.000 1.191 188 P CA 0.392 63.525 63.100 0.056 0.000 0.771 188 P CB -0.103 31.458 31.700 -0.233 0.000 0.929 189 A N 1.420 124.232 122.820 -0.013 0.000 1.881 189 A HA -0.291 4.030 4.320 0.001 0.000 0.219 189 A C 2.455 180.003 177.584 -0.059 0.000 1.215 189 A CA 3.111 55.108 52.037 -0.066 0.000 0.648 189 A CB -1.649 17.310 19.000 -0.070 0.000 0.832 189 A HN 0.398 nan 8.150 nan 0.000 0.455 190 S N -1.833 113.811 115.700 -0.093 0.000 2.387 190 S HA -0.106 4.365 4.470 0.001 0.000 0.226 190 S C 1.839 176.616 174.600 0.294 0.000 1.026 190 S CA 1.332 59.478 58.200 -0.089 0.000 0.972 190 S CB -0.682 62.105 63.200 -0.689 0.000 0.814 190 S HN 0.471 nan 8.310 nan 0.000 0.477 191 F N 2.424 122.466 119.950 0.154 0.000 2.102 191 F HA 0.118 4.646 4.527 0.001 0.000 0.298 191 F C 1.974 177.845 175.800 0.119 0.000 1.105 191 F CA 1.101 59.161 58.000 0.100 0.000 1.239 191 F CB -0.456 38.623 39.000 0.132 0.000 0.991 191 F HN 0.141 nan 8.300 nan 0.000 0.474 192 L N -0.040 121.226 121.223 0.072 0.000 2.046 192 L HA -0.258 4.082 4.340 0.001 0.000 0.208 192 L C 2.506 179.320 176.870 -0.093 0.000 1.077 192 L CA 1.607 56.400 54.840 -0.079 0.000 0.747 192 L CB -0.960 41.005 42.059 -0.156 0.000 0.896 192 L HN 0.287 nan 8.230 nan 0.000 0.432 193 N N 0.370 119.029 118.700 -0.069 0.000 2.036 193 N HA -0.284 4.457 4.740 0.001 0.000 0.195 193 N C 2.090 177.609 175.510 0.016 0.000 1.037 193 N CA 1.817 54.849 53.050 -0.030 0.000 0.855 193 N CB -0.117 38.409 38.487 0.065 0.000 1.033 193 N HN 0.207 nan 8.380 nan 0.000 0.423 194 F N 2.046 121.928 119.950 -0.114 0.000 2.065 194 F HA -0.211 4.317 4.527 0.001 0.000 0.298 194 F C 2.339 177.952 175.800 -0.310 0.000 1.112 194 F CA 1.206 59.036 58.000 -0.284 0.000 1.212 194 F CB -0.883 38.065 39.000 -0.087 0.000 0.975 194 F HN 0.099 nan 8.300 nan 0.000 0.476 195 L N -0.187 120.788 121.223 -0.414 0.000 2.013 195 L HA -0.236 4.104 4.340 0.001 0.000 0.212 195 L C 2.042 178.605 176.870 -0.512 0.000 1.073 195 L CA 2.032 56.514 54.840 -0.598 0.000 0.753 195 L CB -1.426 40.239 42.059 -0.657 0.000 0.890 195 L HN 0.157 nan 8.230 nan 0.000 0.432 196 F N -0.245 119.446 119.950 -0.431 0.000 2.407 196 F HA -0.045 4.483 4.527 0.001 0.000 0.299 196 F C 2.287 177.902 175.800 -0.309 0.000 1.097 196 F CA 0.842 58.648 58.000 -0.324 0.000 1.422 196 F CB -0.376 38.477 39.000 -0.246 0.000 1.067 196 F HN 0.037 nan 8.300 nan 0.000 0.539 197 K N 0.008 120.273 120.400 -0.225 0.000 2.097 197 K HA -0.055 4.266 4.320 0.001 0.000 0.205 197 K C 2.214 178.465 176.600 -0.581 0.000 1.050 197 K CA 0.906 57.038 56.287 -0.260 0.000 0.938 197 K CB -0.765 31.604 32.500 -0.218 0.000 0.718 197 K HN 0.157 nan 8.250 nan 0.000 0.442 198 V N 1.393 120.732 119.914 -0.958 0.000 2.295 198 V HA -0.226 3.895 4.120 0.001 0.000 0.246 198 V C 2.507 178.223 176.094 -0.631 0.000 1.049 198 V CA 1.559 63.137 62.300 -1.203 0.000 1.024 198 V CB -0.437 30.820 31.823 -0.944 0.000 0.648 198 V HN 0.294 nan 8.190 nan 0.000 0.447 199 R N -0.253 119.946 120.500 -0.502 0.000 2.094 199 R HA -0.235 4.106 4.340 0.001 0.000 0.239 199 R C 2.390 178.546 176.300 -0.240 0.000 1.137 199 R CA 2.041 57.908 56.100 -0.388 0.000 0.943 199 R CB -0.451 29.513 30.300 -0.560 0.000 0.850 199 R HN 0.593 nan 8.270 nan 0.000 0.433 200 E N 0.187 120.275 120.200 -0.186 0.000 2.147 200 E HA -0.221 4.130 4.350 0.001 0.000 0.199 200 E C 1.872 178.458 176.600 -0.024 0.000 1.005 200 E CA 1.871 58.232 56.400 -0.064 0.000 0.810 200 E CB -0.041 29.653 29.700 -0.010 0.000 0.736 200 E HN 0.373 nan 8.360 nan 0.000 0.460 201 S N -1.348 114.330 115.700 -0.038 0.000 2.522 201 S HA 0.048 4.518 4.470 0.001 0.000 0.227 201 S C 1.588 176.215 174.600 0.044 0.000 0.986 201 S CA 0.760 59.001 58.200 0.068 0.000 0.929 201 S CB 0.441 63.774 63.200 0.222 0.000 0.769 201 S HN 0.425 nan 8.310 nan 0.000 0.529 202 G N 0.466 109.265 108.800 -0.002 0.000 2.176 202 G HA2 -0.300 3.660 3.960 0.001 0.000 0.253 202 G HA3 -0.300 3.660 3.960 0.001 0.000 0.253 202 G C 0.929 175.864 174.900 0.057 0.000 0.979 202 G CA 0.446 45.575 45.100 0.049 0.000 0.641 202 G HN 0.585 nan 8.290 nan 0.000 0.530 203 S N -0.364 115.316 115.700 -0.033 0.000 2.447 203 S HA 0.105 4.576 4.470 0.001 0.000 0.233 203 S C 1.915 176.491 174.600 -0.040 0.000 1.006 203 S CA 1.219 59.387 58.200 -0.052 0.000 0.957 203 S CB -0.084 63.094 63.200 -0.035 0.000 0.773 203 S HN 0.519 nan 8.310 nan 0.000 0.507 204 L N 0.822 122.005 121.223 -0.066 0.000 2.667 204 L HA 0.245 4.586 4.340 0.001 0.000 0.232 204 L C 0.237 177.051 176.870 -0.094 0.000 1.138 204 L CA -0.160 54.629 54.840 -0.086 0.000 0.921 204 L CB 0.214 42.205 42.059 -0.113 0.000 1.180 204 L HN 0.051 nan 8.230 nan 0.000 0.487 205 S N 0.362 116.044 115.700 -0.030 0.000 2.632 205 S HA 0.229 4.700 4.470 0.001 0.000 0.271 205 S C -1.562 173.004 174.600 -0.056 0.000 1.260 205 S CA -0.926 57.250 58.200 -0.041 0.000 1.010 205 S CB 1.245 64.442 63.200 -0.006 0.000 0.965 205 S HN -0.069 nan 8.310 nan 0.000 0.534 206 P HA -0.098 nan 4.420 nan 0.000 0.222 206 P C 1.176 178.400 177.300 -0.127 0.000 1.147 206 P CA 0.640 63.677 63.100 -0.105 0.000 0.790 206 P CB 0.042 31.683 31.700 -0.099 0.000 0.780 207 E N -1.387 118.700 120.200 -0.188 0.000 2.511 207 E HA -0.092 4.259 4.350 0.001 0.000 0.196 207 E C 0.177 176.511 176.600 -0.444 0.000 1.066 207 E CA 0.731 56.948 56.400 -0.306 0.000 0.871 207 E CB -0.454 29.031 29.700 -0.359 0.000 0.863 207 E HN 0.359 nan 8.360 nan 0.000 0.520 208 H N -0.028 118.999 119.070 -0.073 0.000 2.771 208 H HA 0.487 5.044 4.556 0.001 0.000 0.367 208 H C 0.420 175.694 175.328 -0.089 0.000 1.172 208 H CA -0.315 55.687 56.048 -0.076 0.000 1.186 208 H CB 1.471 31.195 29.762 -0.063 0.000 1.790 208 H HN 0.108 nan 8.280 nan 0.000 0.556 209 G N 0.794 109.624 108.800 0.050 0.000 2.684 209 G HA2 0.184 4.145 3.960 0.001 0.000 0.255 209 G HA3 0.184 4.145 3.960 0.001 0.000 0.255 209 G C -2.389 172.488 174.900 -0.038 0.000 1.219 209 G CA -0.825 44.259 45.100 -0.027 0.000 0.901 209 G HN 0.302 nan 8.290 nan 0.000 0.548 210 P HA 0.124 nan 4.420 nan 0.000 0.268 210 P C 0.334 177.598 177.300 -0.060 0.000 1.205 210 P CA -0.445 62.600 63.100 -0.093 0.000 0.771 210 P CB 0.949 32.587 31.700 -0.104 0.000 0.858 211 V N 4.638 124.531 119.914 -0.036 0.000 2.788 211 V HA -0.024 4.096 4.120 0.001 0.000 0.307 211 V C -0.119 175.977 176.094 0.003 0.000 1.069 211 V CA 0.303 62.605 62.300 0.004 0.000 1.173 211 V CB 0.554 32.413 31.823 0.060 0.000 0.925 211 V HN 0.174 nan 8.190 nan 0.000 0.492 212 V N 7.514 127.415 119.914 -0.022 0.000 2.350 212 V HA 0.391 4.511 4.120 0.001 0.000 0.276 212 V C -0.091 176.007 176.094 0.005 0.000 1.028 212 V CA -0.322 61.951 62.300 -0.046 0.000 0.860 212 V CB 1.413 33.136 31.823 -0.166 0.000 0.990 212 V HN 0.670 nan 8.190 nan 0.000 0.453 213 V N 5.509 125.422 119.914 -0.002 0.000 2.555 213 V HA 0.684 4.805 4.120 0.001 0.000 0.302 213 V C -0.518 175.597 176.094 0.036 0.000 1.038 213 V CA -0.622 61.636 62.300 -0.069 0.000 0.887 213 V CB 1.754 33.486 31.823 -0.153 0.000 0.991 213 V HN 1.164 nan 8.190 nan 0.000 0.434 214 H N 1.827 120.853 119.070 -0.073 0.000 3.046 214 H HA 0.771 5.328 4.556 0.002 0.000 0.363 214 H C -0.262 175.029 175.328 -0.060 0.000 1.203 214 H CA -0.348 55.669 56.048 -0.051 0.000 1.169 214 H CB 1.235 30.978 29.762 -0.032 0.000 1.851 214 H HN 0.812 nan 8.280 nan 0.000 0.546 215 C N 0.615 119.909 119.300 -0.011 0.000 3.389 215 C HA 0.622 5.082 4.460 0.001 0.000 0.133 215 C C 1.993 177.077 174.990 0.158 0.000 2.714 215 C CA 0.231 59.225 59.018 -0.039 0.000 1.946 215 C CB 0.890 28.537 27.740 -0.155 0.000 3.241 215 C HN 0.838 nan 8.230 nan 0.000 0.403 216 S N 0.314 116.075 115.700 0.101 0.000 2.336 216 S HA 0.102 4.573 4.470 0.001 0.000 0.216 216 S C 1.977 176.740 174.600 0.272 0.000 1.032 216 S CA 1.590 59.903 58.200 0.188 0.000 0.973 216 S CB -0.780 62.546 63.200 0.209 0.000 0.888 216 S HN 1.022 nan 8.310 nan 0.000 0.455 217 A N -0.384 122.584 122.820 0.248 0.000 2.081 217 A HA 0.484 4.804 4.320 0.001 0.000 0.214 217 A C 1.504 179.160 177.584 0.120 0.000 1.158 217 A CA 0.953 53.147 52.037 0.262 0.000 0.724 217 A CB -0.782 18.241 19.000 0.038 0.000 0.826 217 A HN 1.288 nan 8.150 nan 0.000 0.463 218 G N -0.197 108.643 108.800 0.067 0.000 2.256 218 G HA2 -0.248 3.713 3.960 0.001 0.000 0.272 218 G HA3 -0.248 3.713 3.960 0.001 0.000 0.272 218 G C 0.525 175.427 174.900 0.004 0.000 1.076 218 G CA 0.848 45.970 45.100 0.036 0.000 0.882 218 G HN 1.395 nan 8.290 nan 0.000 0.497 219 I N -5.330 115.229 120.570 -0.017 0.000 4.881 219 I HA 0.437 4.608 4.170 0.001 0.000 0.319 219 I C 1.894 177.996 176.117 -0.024 0.000 1.205 219 I CA 0.728 62.020 61.300 -0.013 0.000 1.368 219 I CB -0.384 37.611 38.000 -0.007 0.000 1.484 219 I HN 0.109 nan 8.210 nan 0.000 0.486 220 G N 2.137 110.893 108.800 -0.073 0.000 2.654 220 G HA2 -0.016 3.945 3.960 0.001 0.000 0.215 220 G HA3 -0.016 3.945 3.960 0.001 0.000 0.215 220 G C 1.566 176.366 174.900 -0.168 0.000 1.310 220 G CA 0.686 45.723 45.100 -0.106 0.000 0.866 220 G HN 0.236 nan 8.290 nan 0.000 0.558 221 R N 0.451 120.732 120.500 -0.366 0.000 2.096 221 R HA 0.004 4.345 4.340 0.001 0.000 0.235 221 R C 2.944 179.146 176.300 -0.163 0.000 1.127 221 R CA 1.285 57.052 56.100 -0.556 0.000 0.968 221 R CB -0.473 29.211 30.300 -1.026 0.000 0.861 221 R HN 0.272 nan 8.270 nan 0.000 0.440 222 S N 0.442 116.072 115.700 -0.116 0.000 2.374 222 S HA -0.149 4.322 4.470 0.001 0.000 0.227 222 S C 2.085 176.712 174.600 0.044 0.000 1.037 222 S CA 1.494 59.678 58.200 -0.026 0.000 1.024 222 S CB -0.536 62.637 63.200 -0.046 0.000 0.861 222 S HN 0.655 nan 8.310 nan 0.000 0.456 223 G N 1.059 109.874 108.800 0.026 0.000 2.418 223 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 223 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 223 G C 1.475 176.431 174.900 0.094 0.000 1.158 223 G CA 1.495 46.626 45.100 0.051 0.000 0.771 223 G HN 0.489 nan 8.290 nan 0.000 0.545 224 T N 0.742 115.379 114.554 0.138 0.000 2.684 224 T HA -0.161 4.190 4.350 0.001 0.000 0.267 224 T C 1.901 176.809 174.700 0.347 0.000 1.036 224 T CA 1.272 63.508 62.100 0.225 0.000 1.148 224 T CB -0.320 68.691 68.868 0.238 0.000 0.863 224 T HN 0.248 nan 8.240 nan 0.000 0.436 225 F N 1.382 121.509 119.950 0.294 0.000 2.026 225 F HA -0.219 4.309 4.527 0.002 0.000 0.296 225 F C 2.605 178.348 175.800 -0.095 0.000 1.133 225 F CA 1.305 59.417 58.000 0.188 0.000 1.188 225 F CB -0.711 38.342 39.000 0.089 0.000 0.968 225 F HN 0.175 nan 8.300 nan 0.000 0.476 226 C N 0.198 119.473 119.300 -0.043 0.000 2.413 226 C HA -0.167 4.293 4.460 0.001 0.000 0.276 226 C C 2.616 177.415 174.990 -0.318 0.000 1.236 226 C CA 0.882 59.566 59.018 -0.556 0.000 1.735 226 C CB -1.556 25.710 27.740 -0.789 0.000 2.031 226 C HN 0.662 nan 8.230 nan 0.000 0.474 227 L N 2.034 123.185 121.223 -0.120 0.000 2.012 227 L HA -0.101 4.240 4.340 0.001 0.000 0.210 227 L C 2.603 179.442 176.870 -0.051 0.000 1.073 227 L CA 2.507 57.325 54.840 -0.037 0.000 0.748 227 L CB -1.025 41.053 42.059 0.031 0.000 0.891 227 L HN 0.287 nan 8.230 nan 0.000 0.431 228 A N -0.868 121.919 122.820 -0.056 0.000 1.877 228 A HA -0.277 4.043 4.320 0.001 0.000 0.216 228 A C 2.092 179.602 177.584 -0.123 0.000 1.186 228 A CA 1.850 53.843 52.037 -0.074 0.000 0.620 228 A CB -1.111 17.871 19.000 -0.031 0.000 0.822 228 A HN 0.604 nan 8.150 nan 0.000 0.443 229 D N -1.042 119.221 120.400 -0.229 0.000 2.092 229 D HA -0.136 4.504 4.640 0.001 0.000 0.193 229 D C 1.948 178.196 176.300 -0.088 0.000 0.994 229 D CA 2.169 56.026 54.000 -0.239 0.000 0.828 229 D CB -0.288 40.311 40.800 -0.335 0.000 0.963 229 D HN 0.329 nan 8.370 nan 0.000 0.450 230 T N -0.957 113.590 114.554 -0.012 0.000 2.708 230 T HA -0.157 4.193 4.350 0.001 0.000 0.266 230 T C 2.200 176.903 174.700 0.004 0.000 1.037 230 T CA 1.303 63.430 62.100 0.045 0.000 1.146 230 T CB -0.637 68.295 68.868 0.106 0.000 0.865 230 T HN 0.304 nan 8.240 nan 0.000 0.435 231 C N 0.944 120.234 119.300 -0.016 0.000 2.413 231 C HA 0.015 4.476 4.460 0.001 0.000 0.276 231 C C 2.694 177.672 174.990 -0.020 0.000 1.248 231 C CA 0.490 59.493 59.018 -0.024 0.000 1.742 231 C CB -1.368 26.342 27.740 -0.050 0.000 2.017 231 C HN 0.522 nan 8.230 nan 0.000 0.481 232 L N -0.266 120.945 121.223 -0.021 0.000 2.093 232 L HA -0.137 4.203 4.340 0.001 0.000 0.208 232 L C 2.501 179.375 176.870 0.007 0.000 1.085 232 L CA 0.844 55.689 54.840 0.007 0.000 0.755 232 L CB -0.601 41.488 42.059 0.050 0.000 0.904 232 L HN 0.288 nan 8.230 nan 0.000 0.435 233 L N -0.349 120.862 121.223 -0.019 0.000 2.056 233 L HA -0.187 4.154 4.340 0.001 0.000 0.207 233 L C 2.303 179.165 176.870 -0.012 0.000 1.078 233 L CA 1.660 56.484 54.840 -0.026 0.000 0.749 233 L CB -0.411 41.620 42.059 -0.045 0.000 0.901 233 L HN 0.124 nan 8.230 nan 0.000 0.433 234 L N -1.761 119.458 121.223 -0.006 0.000 2.083 234 L HA -0.245 4.096 4.340 0.001 0.000 0.209 234 L C 2.487 179.358 176.870 0.001 0.000 1.083 234 L CA 1.348 56.188 54.840 -0.001 0.000 0.752 234 L CB -0.362 41.700 42.059 0.005 0.000 0.899 234 L HN 0.311 nan 8.230 nan 0.000 0.433 235 M N -0.860 118.740 119.600 0.001 0.000 2.213 235 M HA -0.210 4.271 4.480 0.001 0.000 0.263 235 M C 1.594 177.899 176.300 0.007 0.000 1.062 235 M CA 1.382 56.684 55.300 0.004 0.000 1.105 235 M CB -0.384 32.218 32.600 0.003 0.000 1.385 235 M HN 0.169 nan 8.290 nan 0.000 0.417 236 D N 0.266 120.672 120.400 0.010 0.000 2.183 236 D HA -0.096 4.545 4.640 0.001 0.000 0.203 236 D C 1.910 178.212 176.300 0.003 0.000 0.969 236 D CA 1.155 55.161 54.000 0.011 0.000 0.842 236 D CB 0.019 40.829 40.800 0.015 0.000 0.957 236 D HN 0.303 nan 8.370 nan 0.000 0.484 237 K N -0.103 120.297 120.400 -0.001 0.000 2.098 237 K HA 0.065 4.386 4.320 0.001 0.000 0.203 237 K C 0.730 177.329 176.600 -0.001 0.000 1.051 237 K CA 0.232 56.516 56.287 -0.004 0.000 0.957 237 K CB 0.444 32.939 32.500 -0.008 0.000 0.738 237 K HN -0.066 nan 8.250 nan 0.000 0.447 238 R N 0.994 121.494 120.500 0.001 0.000 2.594 238 R HA 0.049 4.390 4.340 0.001 0.000 0.272 238 R C 1.002 177.303 176.300 0.002 0.000 1.074 238 R CA 0.086 56.187 56.100 0.002 0.000 1.105 238 R CB 0.607 30.910 30.300 0.004 0.000 1.008 238 R HN 0.066 nan 8.270 nan 0.000 0.472 239 K N 0.562 120.964 120.400 0.003 0.000 2.148 239 K HA -0.122 4.199 4.320 0.001 0.000 0.204 239 K C 0.198 176.800 176.600 0.003 0.000 1.050 239 K CA 1.034 57.322 56.287 0.002 0.000 0.942 239 K CB 0.110 32.611 32.500 0.002 0.000 0.724 239 K HN 0.416 nan 8.250 nan 0.000 0.446 240 D N -0.056 120.347 120.400 0.005 0.000 2.438 240 D HA 0.149 4.789 4.640 0.001 0.000 0.257 240 D C -2.200 174.104 176.300 0.006 0.000 1.148 240 D CA -2.536 51.468 54.000 0.006 0.000 0.902 240 D CB 1.469 42.274 40.800 0.007 0.000 1.062 240 D HN -0.205 nan 8.370 nan 0.000 0.518 241 P HA -0.132 nan 4.420 nan 0.000 0.218 241 P C 1.276 178.579 177.300 0.005 0.000 1.148 241 P CA 0.906 64.009 63.100 0.004 0.000 0.822 241 P CB 0.151 31.853 31.700 0.004 0.000 0.784 242 S N -0.878 114.827 115.700 0.008 0.000 2.555 242 S HA -0.077 4.393 4.470 0.001 0.000 0.230 242 S C 1.854 176.462 174.600 0.014 0.000 0.978 242 S CA 1.009 59.216 58.200 0.012 0.000 0.934 242 S CB -1.360 61.849 63.200 0.016 0.000 0.766 242 S HN 0.255 nan 8.310 nan 0.000 0.533 243 S N 0.638 116.345 115.700 0.012 0.000 2.522 243 S HA 0.147 4.618 4.470 0.001 0.000 0.227 243 S C 0.537 175.144 174.600 0.013 0.000 0.986 243 S CA -0.157 58.051 58.200 0.014 0.000 0.929 243 S CB -0.633 62.575 63.200 0.013 0.000 0.769 243 S HN 0.299 nan 8.310 nan 0.000 0.529 244 V N 3.561 123.478 119.914 0.006 0.000 2.409 244 V HA 0.188 4.309 4.120 0.001 0.000 0.270 244 V C 0.028 176.118 176.094 -0.008 0.000 1.019 244 V CA -0.062 62.238 62.300 -0.001 0.000 1.066 244 V CB 0.119 31.936 31.823 -0.010 0.000 1.021 244 V HN 0.373 nan 8.190 nan 0.000 0.476 245 D N 4.407 124.808 120.400 0.003 0.000 2.412 245 D HA 0.198 4.839 4.640 0.001 0.000 0.224 245 D C 0.888 177.181 176.300 -0.011 0.000 1.093 245 D CA -0.343 53.660 54.000 0.005 0.000 0.850 245 D CB 1.363 42.183 40.800 0.033 0.000 1.046 245 D HN 0.487 nan 8.370 nan 0.000 0.507 246 I N 3.942 124.462 120.570 -0.082 0.000 2.264 246 I HA -0.260 3.911 4.170 0.001 0.000 0.248 246 I C 1.754 177.876 176.117 0.009 0.000 1.111 246 I CA 1.141 62.374 61.300 -0.112 0.000 1.382 246 I CB 0.288 38.064 38.000 -0.374 0.000 1.060 246 I HN 0.294 nan 8.210 nan 0.000 0.418 247 K N 0.497 120.942 120.400 0.075 0.000 2.057 247 K HA -0.212 4.109 4.320 0.001 0.000 0.207 247 K C 2.175 178.839 176.600 0.108 0.000 1.049 247 K CA 1.443 57.818 56.287 0.147 0.000 0.931 247 K CB -0.110 32.497 32.500 0.179 0.000 0.714 247 K HN 0.303 nan 8.250 nan 0.000 0.440 248 K N 0.542 120.990 120.400 0.080 0.000 2.103 248 K HA -0.063 4.258 4.320 0.001 0.000 0.204 248 K C 1.997 178.646 176.600 0.082 0.000 1.052 248 K CA 0.812 57.143 56.287 0.074 0.000 0.945 248 K CB 0.136 32.670 32.500 0.058 0.000 0.722 248 K HN -0.074 nan 8.250 nan 0.000 0.443 249 V N 1.451 121.409 119.914 0.073 0.000 2.427 249 V HA -0.220 3.901 4.120 0.001 0.000 0.248 249 V C 2.099 178.260 176.094 0.112 0.000 1.051 249 V CA 1.291 63.641 62.300 0.084 0.000 1.048 249 V CB -0.340 31.515 31.823 0.054 0.000 0.666 249 V HN 0.284 nan 8.190 nan 0.000 0.456 250 L N -0.443 120.846 121.223 0.110 0.000 2.093 250 L HA -0.060 4.281 4.340 0.001 0.000 0.208 250 L C 2.149 179.107 176.870 0.146 0.000 1.085 250 L CA 1.730 56.651 54.840 0.135 0.000 0.755 250 L CB -0.499 41.651 42.059 0.153 0.000 0.904 250 L HN 0.176 nan 8.230 nan 0.000 0.435 251 L N -0.528 120.771 121.223 0.127 0.000 2.046 251 L HA -0.197 4.144 4.340 0.001 0.000 0.208 251 L C 2.598 179.545 176.870 0.127 0.000 1.077 251 L CA 1.403 56.311 54.840 0.112 0.000 0.747 251 L CB -0.479 41.630 42.059 0.083 0.000 0.896 251 L HN 0.346 nan 8.230 nan 0.000 0.432 252 E N 0.429 120.712 120.200 0.139 0.000 2.058 252 E HA -0.267 4.083 4.350 0.001 0.000 0.194 252 E C 2.196 178.967 176.600 0.286 0.000 0.997 252 E CA 1.792 58.299 56.400 0.179 0.000 0.801 252 E CB -0.170 29.641 29.700 0.185 0.000 0.746 252 E HN 0.322 nan 8.360 nan 0.000 0.450 253 M N -0.476 119.303 119.600 0.299 0.000 2.175 253 M HA -0.071 4.410 4.480 0.001 0.000 0.264 253 M C 2.198 178.733 176.300 0.391 0.000 1.063 253 M CA 1.229 56.767 55.300 0.396 0.000 1.119 253 M CB -0.115 32.634 32.600 0.249 0.000 1.377 253 M HN 0.009 nan 8.290 nan 0.000 0.415 254 R N 0.247 120.909 120.500 0.270 0.000 2.328 254 R HA -0.072 4.269 4.340 0.001 0.000 0.207 254 R C 1.629 178.150 176.300 0.369 0.000 1.056 254 R CA 0.685 56.952 56.100 0.279 0.000 1.016 254 R CB -0.052 30.370 30.300 0.202 0.000 0.872 254 R HN 0.400 nan 8.270 nan 0.000 0.471 255 K N -0.694 119.834 120.400 0.212 0.000 2.365 255 K HA -0.060 4.260 4.320 0.001 0.000 0.199 255 K C 0.925 177.603 176.600 0.129 0.000 1.045 255 K CA 1.008 57.355 56.287 0.101 0.000 0.962 255 K CB 0.178 32.481 32.500 -0.330 0.000 0.759 255 K HN 0.114 nan 8.250 nan 0.000 0.469 256 F N -0.126 120.114 119.950 0.483 0.000 2.559 256 F HA 0.235 4.763 4.527 0.001 0.000 0.286 256 F C 0.811 176.737 175.800 0.210 0.000 1.108 256 F CA -0.227 57.983 58.000 0.350 0.000 1.436 256 F CB 0.529 39.649 39.000 0.201 0.000 1.130 256 F HN -0.239 nan 8.300 nan 0.000 0.584 257 R N 0.851 121.519 120.500 0.279 0.000 2.584 257 R HA 0.456 4.797 4.340 0.001 0.000 0.276 257 R C -0.800 175.427 176.300 -0.122 0.000 1.046 257 R CA -0.754 55.257 56.100 -0.149 0.000 0.906 257 R CB 1.685 31.958 30.300 -0.044 0.000 1.215 257 R HN 0.087 nan 8.270 nan 0.000 0.449 258 M N 1.662 121.018 119.600 -0.407 0.000 2.226 258 M HA 0.422 4.903 4.480 0.001 0.000 0.324 258 M C 0.912 177.205 176.300 -0.011 0.000 1.112 258 M CA 1.056 56.304 55.300 -0.086 0.000 1.176 258 M CB 0.854 33.400 32.600 -0.091 0.000 1.430 258 M HN 0.789 nan 8.290 nan 0.000 0.462 259 G N 1.567 110.400 108.800 0.056 0.000 2.168 259 G HA2 -0.223 3.738 3.960 0.001 0.000 0.263 259 G HA3 -0.223 3.738 3.960 0.001 0.000 0.263 259 G C -0.020 174.929 174.900 0.083 0.000 0.977 259 G CA 0.273 45.413 45.100 0.066 0.000 0.659 259 G HN 0.789 nan 8.290 nan 0.000 0.533 260 L N 1.012 122.289 121.223 0.090 0.000 2.559 260 L HA 0.248 4.588 4.340 0.001 0.000 0.274 260 L C 1.059 178.019 176.870 0.149 0.000 1.205 260 L CA -0.122 54.777 54.840 0.098 0.000 0.907 260 L CB 0.003 42.127 42.059 0.108 0.000 1.153 260 L HN 0.284 nan 8.230 nan 0.000 0.490 261 I N 2.851 123.497 120.570 0.127 0.000 8.155 261 I HA -0.251 3.920 4.170 0.001 0.000 0.126 261 I C 0.910 177.150 176.117 0.206 0.000 1.850 261 I CA 0.498 61.894 61.300 0.160 0.000 2.041 261 I CB -0.887 37.264 38.000 0.252 0.000 3.776 261 I HN 0.904 nan 8.210 nan 0.000 0.170 262 Q N 2.410 122.251 119.800 0.067 0.000 2.339 262 Q HA 0.073 4.414 4.340 0.001 0.000 0.205 262 Q C 0.956 176.919 176.000 -0.062 0.000 0.925 262 Q CA 1.492 57.339 55.803 0.074 0.000 0.898 262 Q CB 0.653 29.389 28.738 -0.003 0.000 1.013 262 Q HN 0.884 nan 8.270 nan 0.000 0.504 263 T N -4.907 109.431 114.554 -0.360 0.000 2.896 263 T HA 0.615 4.965 4.350 0.001 0.000 0.297 263 T C 0.663 174.821 174.700 -0.904 0.000 1.108 263 T CA -0.318 61.434 62.100 -0.580 0.000 1.004 263 T CB 1.646 70.380 68.868 -0.224 0.000 1.159 263 T HN -0.041 nan 8.240 nan 0.000 0.499 264 A N 0.869 123.237 122.820 -0.753 0.000 1.978 264 A HA -0.063 4.258 4.320 0.001 0.000 0.220 264 A C 1.780 179.198 177.584 -0.276 0.000 1.170 264 A CA 2.154 53.974 52.037 -0.361 0.000 0.636 264 A CB -1.279 17.703 19.000 -0.030 0.000 0.810 264 A HN 0.925 nan 8.150 nan 0.000 0.448 265 D N -0.804 119.451 120.400 -0.241 0.000 2.144 265 D HA -0.140 4.500 4.640 0.001 0.000 0.199 265 D C 2.219 178.427 176.300 -0.154 0.000 0.984 265 D CA 1.435 55.310 54.000 -0.209 0.000 0.834 265 D CB -0.168 40.553 40.800 -0.133 0.000 0.955 265 D HN 0.609 nan 8.370 nan 0.000 0.465 266 Q N -0.605 119.128 119.800 -0.112 0.000 2.123 266 Q HA -0.076 4.265 4.340 0.001 0.000 0.199 266 Q C 2.035 178.079 176.000 0.073 0.000 0.966 266 Q CA 0.441 56.262 55.803 0.030 0.000 0.845 266 Q CB -0.022 28.730 28.738 0.022 0.000 0.907 266 Q HN 0.232 nan 8.270 nan 0.000 0.439 267 L N 0.927 122.142 121.223 -0.013 0.000 2.017 267 L HA -0.198 4.143 4.340 0.001 0.000 0.208 267 L C 2.356 179.235 176.870 0.016 0.000 1.073 267 L CA 1.802 56.721 54.840 0.132 0.000 0.745 267 L CB -0.398 41.810 42.059 0.248 0.000 0.894 267 L HN 0.049 nan 8.230 nan 0.000 0.432 268 R N -1.343 118.857 120.500 -0.500 0.000 2.091 268 R HA -0.261 4.080 4.340 0.001 0.000 0.238 268 R C 2.412 178.627 176.300 -0.142 0.000 1.136 268 R CA 2.159 57.665 56.100 -0.990 0.000 0.959 268 R CB -0.639 28.779 30.300 -1.471 0.000 0.856 268 R HN 0.479 nan 8.270 nan 0.000 0.437 269 F N 0.980 120.822 119.950 -0.180 0.000 2.186 269 F HA -0.151 4.376 4.527 0.001 0.000 0.299 269 F C 2.191 177.987 175.800 -0.006 0.000 1.090 269 F CA 1.641 59.585 58.000 -0.094 0.000 1.307 269 F CB -0.043 38.872 39.000 -0.142 0.000 1.019 269 F HN 0.003 nan 8.300 nan 0.000 0.489 270 S N -0.086 115.642 115.700 0.046 0.000 2.353 270 S HA -0.239 4.232 4.470 0.001 0.000 0.222 270 S C 1.671 176.264 174.600 -0.011 0.000 1.035 270 S CA 1.600 59.804 58.200 0.007 0.000 1.025 270 S CB -0.881 62.409 63.200 0.151 0.000 0.902 270 S HN 0.446 nan 8.310 nan 0.000 0.440 271 Y N 1.711 122.006 120.300 -0.008 0.000 2.040 271 Y HA -0.181 4.370 4.550 0.001 0.000 0.275 271 Y C 2.367 178.137 175.900 -0.216 0.000 1.171 271 Y CA 1.122 59.246 58.100 0.040 0.000 1.123 271 Y CB -0.768 37.935 38.460 0.404 0.000 0.963 271 Y HN 0.147 nan 8.280 nan 0.000 0.493 272 L N -0.923 120.203 121.223 -0.162 0.000 1.990 272 L HA -0.356 3.984 4.340 0.001 0.000 0.213 272 L C 2.549 179.200 176.870 -0.365 0.000 1.072 272 L CA 1.658 56.252 54.840 -0.411 0.000 0.755 272 L CB -0.812 41.064 42.059 -0.304 0.000 0.889 272 L HN 0.354 nan 8.230 nan 0.000 0.432 273 A N -0.888 121.659 122.820 -0.455 0.000 1.908 273 A HA -0.182 4.139 4.320 0.001 0.000 0.218 273 A C 2.180 179.643 177.584 -0.202 0.000 1.181 273 A CA 1.981 53.795 52.037 -0.372 0.000 0.627 273 A CB -0.839 17.907 19.000 -0.423 0.000 0.818 273 A HN 0.313 nan 8.150 nan 0.000 0.445 274 V N 0.080 119.892 119.914 -0.171 0.000 2.261 274 V HA -0.274 3.847 4.120 0.001 0.000 0.246 274 V C 2.427 178.452 176.094 -0.115 0.000 1.047 274 V CA 2.069 64.296 62.300 -0.121 0.000 1.015 274 V CB -0.783 30.964 31.823 -0.127 0.000 0.642 274 V HN 0.566 nan 8.190 nan 0.000 0.446 275 I N -0.207 120.275 120.570 -0.148 0.000 2.127 275 I HA -0.229 3.942 4.170 0.001 0.000 0.241 275 I C 2.687 178.735 176.117 -0.115 0.000 1.075 275 I CA 1.585 62.802 61.300 -0.138 0.000 1.334 275 I CB -0.432 37.434 38.000 -0.224 0.000 1.040 275 I HN 0.292 nan 8.210 nan 0.000 0.405 276 E N 0.686 120.801 120.200 -0.142 0.000 2.150 276 E HA -0.121 4.230 4.350 0.001 0.000 0.193 276 E C 2.285 178.848 176.600 -0.062 0.000 0.985 276 E CA 1.253 57.596 56.400 -0.097 0.000 0.814 276 E CB -0.496 29.133 29.700 -0.119 0.000 0.752 276 E HN 0.579 nan 8.360 nan 0.000 0.466 277 G N 1.245 109.988 108.800 -0.095 0.000 2.418 277 G HA2 -0.207 3.754 3.960 0.001 0.000 0.217 277 G HA3 -0.207 3.754 3.960 0.001 0.000 0.217 277 G C 1.741 176.624 174.900 -0.028 0.000 1.158 277 G CA 1.185 46.226 45.100 -0.098 0.000 0.771 277 G HN 0.382 nan 8.290 nan 0.000 0.545 278 A N 0.977 123.785 122.820 -0.021 0.000 1.877 278 A HA 0.010 4.331 4.320 0.001 0.000 0.216 278 A C 2.266 179.856 177.584 0.010 0.000 1.186 278 A CA 1.811 53.847 52.037 -0.002 0.000 0.620 278 A CB -0.355 18.635 19.000 -0.016 0.000 0.822 278 A HN 0.335 nan 8.150 nan 0.000 0.443 279 K N -1.725 118.678 120.400 0.005 0.000 2.360 279 K HA -0.089 4.231 4.320 0.001 0.000 0.201 279 K C 1.511 178.122 176.600 0.017 0.000 1.046 279 K CA 1.220 57.509 56.287 0.003 0.000 0.945 279 K CB -0.246 32.252 32.500 -0.004 0.000 0.750 279 K HN 0.572 nan 8.250 nan 0.000 0.464 280 F N 0.759 120.646 119.950 -0.105 0.000 2.512 280 F HA 0.047 4.575 4.527 0.001 0.000 0.296 280 F C 1.748 177.476 175.800 -0.119 0.000 1.110 280 F CA 0.485 58.410 58.000 -0.124 0.000 1.446 280 F CB 0.204 39.095 39.000 -0.182 0.000 1.092 280 F HN -0.131 nan 8.300 nan 0.000 0.554 281 I N -0.606 119.996 120.570 0.053 0.000 2.584 281 I HA -0.096 4.075 4.170 0.001 0.000 0.255 281 I C 0.559 176.658 176.117 -0.030 0.000 1.145 281 I CA 0.581 61.899 61.300 0.030 0.000 1.462 281 I CB 0.116 38.148 38.000 0.053 0.000 1.102 281 I HN 0.048 nan 8.210 nan 0.000 0.433 282 M N 0.000 119.569 119.600 -0.052 0.000 2.572 282 M HA 0.000 4.481 4.480 0.001 0.000 0.227 282 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 282 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 282 M HN 0.000 nan 8.290 nan 0.000 0.411