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 2i53_1_A DATA FIRST_RESID 14 DATA SEQUENCE SANLDHTKPC WYWDKKDLAH TPSQLEGLDP ATEARYRREG ARFIFDVGTR DATA SEQUENCE LGLHYDTLAT GIIYFHRFYM FHSFKQFPRY VTGACCLFLA GKVEETPKKC DATA SEQUENCE KDIIKTARSL LNDVQFGQFG DDPKEEVMVL ERILLQTIKF DLQVEHPYQF DATA SEQUENCE LLKYAKQLKG DKNKIQKLVQ MAWTFVNDSL CTTLSLQWEP EIIAVAVMYL DATA SEQUENCE AGRLCKFEIQ EWTSKPMYRR WWEQFVQDVP VDVLEDICHQ ILDLYSQGKQ DATA SEQUENCE QMPH 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.530 174.600 -0.116 0.000 1.055 14 S CA 0.000 58.057 58.200 -0.238 0.000 1.107 14 S CB 0.000 63.018 63.200 -0.303 0.000 0.593 15 A N 0.804 123.563 122.820 -0.102 0.000 1.344 15 A HA -0.209 4.110 4.320 -0.001 0.000 0.222 15 A C 0.188 177.903 177.584 0.218 0.000 0.391 15 A CA 2.555 54.600 52.037 0.013 0.000 1.096 15 A CB -2.591 16.228 19.000 -0.301 0.000 1.468 15 A HN 2.310 nan 8.150 nan 0.000 0.722 16 N N -1.690 117.194 118.700 0.306 0.000 2.324 16 N HA 0.617 5.356 4.740 -0.001 0.000 0.285 16 N C -0.151 175.438 175.510 0.130 0.000 1.076 16 N CA -0.030 53.136 53.050 0.194 0.000 0.864 16 N CB 1.449 40.055 38.487 0.199 0.000 1.632 16 N HN 1.486 nan 8.380 nan 0.000 0.478 17 L N 0.586 121.849 121.223 0.066 0.000 7.212 17 L HA -0.366 3.973 4.340 -0.001 0.000 0.055 17 L C 0.400 177.319 176.870 0.083 0.000 1.466 17 L CA 2.223 57.096 54.840 0.055 0.000 1.613 17 L CB -1.148 40.943 42.059 0.054 0.000 2.769 17 L HN 0.877 nan 8.230 nan 0.000 1.110 18 D N -3.709 116.757 120.400 0.110 0.000 2.929 18 D HA 0.099 4.738 4.640 -0.001 0.000 0.291 18 D C 0.782 177.151 176.300 0.114 0.000 1.086 18 D CA 0.679 54.763 54.000 0.140 0.000 0.971 18 D CB -0.047 40.845 40.800 0.153 0.000 1.275 18 D HN 0.507 nan 8.370 nan 0.000 0.469 19 H N 0.970 120.026 119.070 -0.023 0.000 4.288 19 H HA 0.112 4.668 4.556 -0.001 0.000 0.184 19 H C 0.119 175.364 175.328 -0.138 0.000 1.451 19 H CA 0.791 56.792 56.048 -0.077 0.000 1.364 19 H CB -0.541 29.178 29.762 -0.071 0.000 1.615 19 H HN 0.055 nan 8.280 nan 0.000 0.800 20 T N -1.637 112.820 114.554 -0.160 0.000 3.816 20 T HA 0.224 4.573 4.350 -0.001 0.000 0.232 20 T C 0.465 174.841 174.700 -0.540 0.000 1.125 20 T CA -0.855 61.017 62.100 -0.380 0.000 1.609 20 T CB 0.296 68.877 68.868 -0.478 0.000 0.805 20 T HN 0.215 nan 8.240 nan 0.000 0.647 21 K N 1.165 121.264 120.400 -0.502 0.000 2.325 21 K HA 0.330 4.649 4.320 -0.001 0.000 0.203 21 K C -1.562 174.112 176.600 -1.544 0.000 1.128 21 K CA 0.113 56.017 56.287 -0.638 0.000 0.931 21 K CB -0.614 31.672 32.500 -0.356 0.000 1.125 21 K HN 0.268 nan 8.250 nan 0.000 0.487 22 P HA 0.157 nan 4.420 nan 0.000 0.262 22 P C -0.577 176.268 177.300 -0.759 0.000 1.304 22 P CA -0.009 62.411 63.100 -1.133 0.000 0.859 22 P CB -0.011 31.408 31.700 -0.468 0.000 1.310 23 C N 0.558 119.463 119.300 -0.658 0.000 2.246 23 C HA 0.386 4.845 4.460 -0.001 0.000 0.329 23 C C 0.648 175.256 174.990 -0.635 0.000 1.221 23 C CA -0.621 58.150 59.018 -0.412 0.000 1.697 23 C CB -1.632 25.920 27.740 -0.314 0.000 2.312 23 C HN 0.337 nan 8.230 nan 0.000 0.509 24 W N 4.560 125.630 121.300 -0.384 0.000 3.269 24 W HA 0.330 4.989 4.660 -0.001 0.000 0.413 24 W C -0.355 175.669 176.519 -0.824 0.000 1.057 24 W CA -0.707 56.330 57.345 -0.514 0.000 1.953 24 W CB -0.043 29.199 29.460 -0.363 0.000 1.053 24 W HN 0.643 nan 8.180 nan 0.000 0.753 25 Y N -0.156 119.987 120.300 -0.263 0.000 2.425 25 Y HA 0.425 4.975 4.550 -0.001 0.000 0.344 25 Y C -0.035 175.634 175.900 -0.385 0.000 0.969 25 Y CA -1.674 56.332 58.100 -0.155 0.000 1.052 25 Y CB 1.101 39.473 38.460 -0.146 0.000 1.215 25 Y HN -0.137 nan 8.280 nan 0.000 0.451 26 W N 2.181 123.490 121.300 0.016 0.000 2.761 26 W HA 0.205 4.865 4.660 -0.001 0.000 0.340 26 W C -0.324 176.122 176.519 -0.121 0.000 1.072 26 W CA -0.817 56.502 57.345 -0.045 0.000 1.215 26 W CB 2.095 31.532 29.460 -0.038 0.000 1.420 26 W HN 0.506 nan 8.180 nan 0.000 0.519 27 D N 1.763 122.222 120.400 0.099 0.000 2.382 27 D HA -0.036 4.603 4.640 -0.001 0.000 0.240 27 D C 1.134 177.480 176.300 0.077 0.000 1.146 27 D CA 0.511 54.524 54.000 0.022 0.000 0.897 27 D CB 1.378 42.203 40.800 0.043 0.000 1.197 27 D HN 0.321 nan 8.370 nan 0.000 0.432 28 K N 2.428 122.857 120.400 0.048 0.000 2.160 28 K HA -0.202 4.118 4.320 -0.001 0.000 0.206 28 K C 1.662 178.312 176.600 0.083 0.000 1.047 28 K CA 1.305 57.632 56.287 0.067 0.000 0.930 28 K CB 0.166 32.716 32.500 0.083 0.000 0.720 28 K HN 0.308 nan 8.250 nan 0.000 0.450 29 K N 0.453 120.909 120.400 0.093 0.000 2.103 29 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 29 K C 1.521 178.222 176.600 0.168 0.000 1.048 29 K CA 1.779 58.154 56.287 0.146 0.000 0.930 29 K CB -0.034 32.530 32.500 0.106 0.000 0.716 29 K HN 0.260 nan 8.250 nan 0.000 0.444 30 D N 0.769 121.260 120.400 0.151 0.000 2.269 30 D HA -0.092 4.548 4.640 -0.001 0.000 0.208 30 D C 1.602 177.903 176.300 0.001 0.000 0.963 30 D CA 0.796 54.903 54.000 0.179 0.000 0.864 30 D CB -0.020 40.972 40.800 0.321 0.000 0.936 30 D HN 0.200 nan 8.370 nan 0.000 0.505 31 L N 0.637 121.837 121.223 -0.038 0.000 2.551 31 L HA 0.016 4.356 4.340 -0.001 0.000 0.228 31 L C 2.249 179.002 176.870 -0.194 0.000 1.153 31 L CA 0.177 54.938 54.840 -0.131 0.000 0.851 31 L CB -0.299 41.708 42.059 -0.087 0.000 0.959 31 L HN -0.056 nan 8.230 nan 0.000 0.451 32 A N -1.074 121.546 122.820 -0.333 0.000 2.168 32 A HA -0.117 4.202 4.320 -0.001 0.000 0.215 32 A C 1.260 178.486 177.584 -0.597 0.000 1.152 32 A CA 0.843 52.518 52.037 -0.603 0.000 0.716 32 A CB -0.456 17.806 19.000 -1.231 0.000 0.794 32 A HN 0.463 nan 8.150 nan 0.000 0.465 33 H N 0.498 119.487 119.070 -0.134 0.000 2.467 33 H HA 0.145 4.700 4.556 -0.001 0.000 0.275 33 H C 0.394 175.634 175.328 -0.147 0.000 1.131 33 H CA 0.383 56.360 56.048 -0.118 0.000 0.989 33 H CB -0.830 28.887 29.762 -0.074 0.000 1.696 33 H HN 0.482 nan 8.280 nan 0.000 0.574 34 T N -1.377 113.111 114.554 -0.109 0.000 2.856 34 T HA 0.061 4.410 4.350 -0.001 0.000 0.306 34 T C -1.453 173.193 174.700 -0.091 0.000 1.062 34 T CA -1.396 60.609 62.100 -0.158 0.000 1.083 34 T CB 1.658 70.444 68.868 -0.136 0.000 0.984 34 T HN -0.088 nan 8.240 nan 0.000 0.542 35 P HA -0.111 nan 4.420 nan 0.000 0.216 35 P C 1.804 179.110 177.300 0.010 0.000 1.153 35 P CA 1.193 64.256 63.100 -0.062 0.000 0.858 35 P CB -0.155 31.485 31.700 -0.099 0.000 0.789 36 S N -0.613 115.117 115.700 0.050 0.000 2.356 36 S HA -0.207 4.262 4.470 -0.001 0.000 0.223 36 S C 1.996 176.634 174.600 0.063 0.000 1.032 36 S CA 1.252 59.523 58.200 0.119 0.000 1.005 36 S CB -0.882 62.472 63.200 0.257 0.000 0.867 36 S HN 0.327 nan 8.310 nan 0.000 0.449 37 Q N 0.494 120.307 119.800 0.021 0.000 2.119 37 Q HA 0.041 4.380 4.340 -0.001 0.000 0.201 37 Q C 2.115 178.115 176.000 -0.001 0.000 0.972 37 Q CA 0.886 56.681 55.803 -0.013 0.000 0.847 37 Q CB -0.331 28.369 28.738 -0.063 0.000 0.903 37 Q HN 0.473 nan 8.270 nan 0.000 0.433 38 L N 0.550 121.778 121.223 0.009 0.000 2.191 38 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 38 L C 1.565 178.445 176.870 0.017 0.000 1.103 38 L CA 1.035 55.885 54.840 0.018 0.000 0.769 38 L CB -0.183 41.883 42.059 0.011 0.000 0.908 38 L HN 0.240 nan 8.230 nan 0.000 0.438 39 E N -0.490 119.725 120.200 0.025 0.000 2.479 39 E HA 0.076 4.426 4.350 -0.001 0.000 0.193 39 E C 1.281 177.898 176.600 0.028 0.000 1.049 39 E CA 0.484 56.903 56.400 0.031 0.000 0.870 39 E CB 0.408 30.138 29.700 0.050 0.000 0.944 39 E HN 0.534 nan 8.360 nan 0.000 0.492 40 G N 1.534 110.345 108.800 0.018 0.000 2.176 40 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.232 40 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.232 40 G C 0.043 174.944 174.900 0.002 0.000 0.986 40 G CA -0.140 44.965 45.100 0.008 0.000 0.643 40 G HN 0.208 nan 8.290 nan 0.000 0.522 41 L N 2.017 123.248 121.223 0.013 0.000 2.456 41 L HA 0.556 4.895 4.340 -0.001 0.000 0.272 41 L C 0.673 177.515 176.870 -0.047 0.000 1.189 41 L CA -0.061 54.776 54.840 -0.006 0.000 0.846 41 L CB 0.752 42.831 42.059 0.035 0.000 1.111 41 L HN 0.354 nan 8.230 nan 0.000 0.475 42 D N 5.484 125.837 120.400 -0.079 0.000 2.414 42 D HA 0.125 4.764 4.640 -0.001 0.000 0.242 42 D C -1.851 174.382 176.300 -0.111 0.000 1.129 42 D CA -1.112 52.835 54.000 -0.089 0.000 0.885 42 D CB 1.170 41.914 40.800 -0.092 0.000 1.198 42 D HN 0.375 nan 8.370 nan 0.000 0.437 43 P HA -0.157 nan 4.420 nan 0.000 0.216 43 P C 0.896 178.132 177.300 -0.107 0.000 1.150 43 P CA 1.830 64.875 63.100 -0.090 0.000 0.843 43 P CB -0.029 31.629 31.700 -0.071 0.000 0.787 44 A N -1.177 121.576 122.820 -0.111 0.000 1.969 44 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 44 A C 2.187 179.649 177.584 -0.202 0.000 1.169 44 A CA 2.063 54.027 52.037 -0.121 0.000 0.635 44 A CB -1.706 17.238 19.000 -0.094 0.000 0.810 44 A HN 0.163 nan 8.150 nan 0.000 0.445 45 T N -0.631 113.756 114.554 -0.278 0.000 2.812 45 T HA -0.100 4.249 4.350 -0.001 0.000 0.264 45 T C 1.849 176.126 174.700 -0.704 0.000 1.042 45 T CA 1.396 63.185 62.100 -0.519 0.000 1.140 45 T CB -0.152 68.402 68.868 -0.524 0.000 0.870 45 T HN 0.713 nan 8.240 nan 0.000 0.445 46 E N 1.125 121.071 120.200 -0.424 0.000 2.058 46 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 46 E C 2.384 178.843 176.600 -0.235 0.000 0.997 46 E CA 1.123 57.337 56.400 -0.311 0.000 0.801 46 E CB -0.247 29.418 29.700 -0.058 0.000 0.746 46 E HN 0.449 nan 8.360 nan 0.000 0.450 47 A N 1.391 124.122 122.820 -0.149 0.000 1.908 47 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 47 A C 2.214 179.756 177.584 -0.071 0.000 1.181 47 A CA 1.780 53.781 52.037 -0.060 0.000 0.627 47 A CB -0.639 18.335 19.000 -0.044 0.000 0.818 47 A HN 0.283 nan 8.150 nan 0.000 0.445 48 R N -1.959 118.443 120.500 -0.163 0.000 2.075 48 R HA -0.154 4.185 4.340 -0.001 0.000 0.232 48 R C 1.867 178.144 176.300 -0.038 0.000 1.126 48 R CA 1.653 57.689 56.100 -0.108 0.000 0.963 48 R CB -0.415 29.788 30.300 -0.162 0.000 0.858 48 R HN 0.515 nan 8.270 nan 0.000 0.435 49 Y N 0.776 120.871 120.300 -0.341 0.000 2.224 49 Y HA -0.109 4.440 4.550 -0.002 0.000 0.289 49 Y C 2.364 178.073 175.900 -0.317 0.000 1.146 49 Y CA 1.025 58.791 58.100 -0.557 0.000 1.182 49 Y CB -0.484 37.190 38.460 -1.310 0.000 0.983 49 Y HN 0.082 nan 8.280 nan 0.000 0.524 50 R N -0.231 120.286 120.500 0.028 0.000 2.075 50 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 50 R C 2.358 178.812 176.300 0.256 0.000 1.126 50 R CA 1.190 57.521 56.100 0.385 0.000 0.963 50 R CB -0.206 30.381 30.300 0.478 0.000 0.858 50 R HN 0.307 nan 8.270 nan 0.000 0.435 51 R N 0.620 121.207 120.500 0.144 0.000 2.075 51 R HA -0.108 4.231 4.340 -0.001 0.000 0.232 51 R C 2.102 178.445 176.300 0.071 0.000 1.126 51 R CA 1.290 57.448 56.100 0.098 0.000 0.963 51 R CB -0.137 30.194 30.300 0.052 0.000 0.858 51 R HN 0.359 nan 8.270 nan 0.000 0.435 52 E N -0.124 120.127 120.200 0.085 0.000 2.051 52 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 52 E C 2.121 178.821 176.600 0.166 0.000 0.991 52 E CA 1.180 57.667 56.400 0.145 0.000 0.799 52 E CB -0.194 29.600 29.700 0.157 0.000 0.748 52 E HN 0.476 nan 8.360 nan 0.000 0.449 53 G N 1.049 109.849 108.800 -0.000 0.000 2.402 53 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.216 53 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.216 53 G C 1.682 176.316 174.900 -0.443 0.000 1.162 53 G CA 0.832 45.760 45.100 -0.286 0.000 0.777 53 G HN 0.341 nan 8.290 nan 0.000 0.539 54 A N 0.838 123.423 122.820 -0.392 0.000 1.902 54 A HA -0.035 4.284 4.320 -0.001 0.000 0.217 54 A C 2.315 179.908 177.584 0.015 0.000 1.181 54 A CA 1.936 53.857 52.037 -0.193 0.000 0.623 54 A CB -0.445 18.546 19.000 -0.015 0.000 0.818 54 A HN 0.382 nan 8.150 nan 0.000 0.443 55 R N -1.749 118.783 120.500 0.054 0.000 2.115 55 R HA -0.107 4.232 4.340 -0.001 0.000 0.230 55 R C 1.877 178.291 176.300 0.189 0.000 1.111 55 R CA 1.566 57.721 56.100 0.091 0.000 0.976 55 R CB -0.449 29.886 30.300 0.059 0.000 0.870 55 R HN 0.475 nan 8.270 nan 0.000 0.445 56 F N 1.072 121.061 119.950 0.066 0.000 2.134 56 F HA -0.108 4.417 4.527 -0.002 0.000 0.299 56 F C 1.679 177.528 175.800 0.082 0.000 1.097 56 F CA 1.463 59.514 58.000 0.085 0.000 1.264 56 F CB -0.157 38.949 39.000 0.178 0.000 1.001 56 F HN -0.029 nan 8.300 nan 0.000 0.479 57 I N -0.992 119.565 120.570 -0.021 0.000 2.226 57 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 57 I C 2.306 178.386 176.117 -0.063 0.000 1.100 57 I CA 1.364 62.593 61.300 -0.119 0.000 1.374 57 I CB -0.661 37.319 38.000 -0.034 0.000 1.057 57 I HN 0.127 nan 8.210 nan 0.000 0.413 58 F N 1.881 121.770 119.950 -0.102 0.000 2.095 58 F HA -0.301 4.225 4.527 -0.002 0.000 0.298 58 F C 2.217 177.963 175.800 -0.091 0.000 1.104 58 F CA 1.936 59.896 58.000 -0.067 0.000 1.232 58 F CB -0.174 38.813 39.000 -0.021 0.000 0.987 58 F HN 0.106 nan 8.300 nan 0.000 0.475 59 D N -0.475 120.006 120.400 0.136 0.000 2.117 59 D HA -0.134 4.506 4.640 -0.001 0.000 0.198 59 D C 2.519 178.752 176.300 -0.111 0.000 0.982 59 D CA 1.398 55.422 54.000 0.040 0.000 0.828 59 D CB -0.596 40.230 40.800 0.043 0.000 0.967 59 D HN 0.169 nan 8.370 nan 0.000 0.464 60 V N 1.037 120.790 119.914 -0.268 0.000 2.261 60 V HA -0.150 3.969 4.120 -0.001 0.000 0.246 60 V C 2.575 178.552 176.094 -0.194 0.000 1.047 60 V CA 2.077 64.198 62.300 -0.298 0.000 1.015 60 V CB -1.067 30.434 31.823 -0.537 0.000 0.642 60 V HN 0.235 nan 8.190 nan 0.000 0.446 61 G N -0.500 108.180 108.800 -0.200 0.000 2.440 61 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.218 61 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.218 61 G C 1.692 176.485 174.900 -0.178 0.000 1.154 61 G CA 1.644 46.639 45.100 -0.175 0.000 0.767 61 G HN 0.475 nan 8.290 nan 0.000 0.552 62 T N 0.039 114.468 114.554 -0.208 0.000 2.746 62 T HA -0.087 4.262 4.350 -0.001 0.000 0.267 62 T C 2.323 176.965 174.700 -0.096 0.000 1.039 62 T CA 1.244 63.243 62.100 -0.168 0.000 1.142 62 T CB -0.117 68.668 68.868 -0.139 0.000 0.866 62 T HN 0.306 nan 8.240 nan 0.000 0.444 63 R N 0.546 120.996 120.500 -0.083 0.000 2.120 63 R HA 0.040 4.379 4.340 -0.001 0.000 0.234 63 R C 1.737 178.001 176.300 -0.059 0.000 1.123 63 R CA 0.994 57.056 56.100 -0.062 0.000 0.975 63 R CB -0.316 29.947 30.300 -0.063 0.000 0.866 63 R HN 0.369 nan 8.270 nan 0.000 0.446 64 L N -0.233 120.949 121.223 -0.069 0.000 2.591 64 L HA 0.213 4.552 4.340 -0.001 0.000 0.228 64 L C 1.050 177.892 176.870 -0.046 0.000 1.133 64 L CA 0.396 55.205 54.840 -0.051 0.000 0.880 64 L CB 0.304 42.336 42.059 -0.045 0.000 1.033 64 L HN 0.480 nan 8.230 nan 0.000 0.450 65 G N 0.827 109.593 108.800 -0.055 0.000 2.225 65 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.267 65 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.267 65 G C 0.246 175.120 174.900 -0.043 0.000 1.024 65 G CA 0.026 45.098 45.100 -0.046 0.000 0.784 65 G HN 0.274 nan 8.290 nan 0.000 0.507 66 L N 0.260 121.444 121.223 -0.065 0.000 2.417 66 L HA 0.302 4.641 4.340 -0.001 0.000 0.268 66 L C 1.493 178.334 176.870 -0.048 0.000 1.158 66 L CA -0.956 53.853 54.840 -0.051 0.000 0.819 66 L CB 0.611 42.627 42.059 -0.073 0.000 1.112 66 L HN 0.329 nan 8.230 nan 0.000 0.458 67 H N 1.652 120.643 119.070 -0.131 0.000 2.790 67 H HA -0.073 4.482 4.556 -0.001 0.000 0.358 67 H C 0.479 175.676 175.328 -0.218 0.000 1.103 67 H CA 0.127 56.081 56.048 -0.158 0.000 1.426 67 H CB 0.938 30.577 29.762 -0.205 0.000 1.424 67 H HN 0.652 nan 8.280 nan 0.000 0.599 68 Y N 2.155 122.019 120.300 -0.728 0.000 2.333 68 Y HA -0.155 4.394 4.550 -0.002 0.000 0.290 68 Y C 1.550 177.168 175.900 -0.470 0.000 1.144 68 Y CA 1.064 58.816 58.100 -0.579 0.000 1.228 68 Y CB -0.227 37.881 38.460 -0.587 0.000 0.985 68 Y HN 0.486 nan 8.280 nan 0.000 0.542 69 D N 0.365 120.176 120.400 -0.983 0.000 2.183 69 D HA -0.096 4.543 4.640 -0.001 0.000 0.203 69 D C 1.934 178.128 176.300 -0.177 0.000 0.969 69 D CA 1.667 55.420 54.000 -0.413 0.000 0.842 69 D CB -0.136 40.541 40.800 -0.204 0.000 0.957 69 D HN 0.486 nan 8.370 nan 0.000 0.484 70 T N 1.036 115.506 114.554 -0.140 0.000 2.777 70 T HA -0.052 4.297 4.350 -0.001 0.000 0.266 70 T C 2.214 176.831 174.700 -0.138 0.000 1.040 70 T CA 0.540 62.581 62.100 -0.098 0.000 1.141 70 T CB -0.129 68.700 68.868 -0.065 0.000 0.868 70 T HN 0.140 nan 8.240 nan 0.000 0.444 71 L N 0.824 121.938 121.223 -0.182 0.000 2.046 71 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 71 L C 3.110 179.909 176.870 -0.119 0.000 1.077 71 L CA 1.305 56.041 54.840 -0.172 0.000 0.747 71 L CB -0.804 41.073 42.059 -0.304 0.000 0.896 71 L HN 0.240 nan 8.230 nan 0.000 0.432 72 A N -0.311 122.396 122.820 -0.188 0.000 1.902 72 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 72 A C 2.376 179.805 177.584 -0.259 0.000 1.181 72 A CA 2.284 54.136 52.037 -0.307 0.000 0.623 72 A CB -0.891 17.661 19.000 -0.747 0.000 0.818 72 A HN 0.370 nan 8.150 nan 0.000 0.443 73 T N -0.243 114.206 114.554 -0.174 0.000 2.746 73 T HA -0.045 4.304 4.350 -0.001 0.000 0.267 73 T C 1.961 176.359 174.700 -0.503 0.000 1.039 73 T CA 1.459 63.449 62.100 -0.183 0.000 1.142 73 T CB -0.606 68.158 68.868 -0.173 0.000 0.866 73 T HN 0.595 nan 8.240 nan 0.000 0.444 74 G N 1.190 109.823 108.800 -0.279 0.000 2.440 74 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.218 74 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.218 74 G C 1.521 176.439 174.900 0.029 0.000 1.154 74 G CA 0.552 45.583 45.100 -0.116 0.000 0.767 74 G HN 0.494 nan 8.290 nan 0.000 0.552 75 I N 0.089 120.678 120.570 0.032 0.000 2.315 75 I HA -0.099 4.070 4.170 -0.001 0.000 0.248 75 I C 2.457 178.730 176.117 0.260 0.000 1.117 75 I CA 0.386 61.761 61.300 0.125 0.000 1.404 75 I CB -0.096 37.983 38.000 0.133 0.000 1.071 75 I HN 0.066 nan 8.210 nan 0.000 0.419 76 I N -0.027 120.664 120.570 0.203 0.000 2.226 76 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 76 I C 2.280 178.559 176.117 0.270 0.000 1.100 76 I CA 1.616 63.070 61.300 0.256 0.000 1.374 76 I CB -0.773 37.337 38.000 0.183 0.000 1.057 76 I HN 0.135 nan 8.210 nan 0.000 0.413 77 Y N -0.622 119.755 120.300 0.127 0.000 2.181 77 Y HA -0.275 4.274 4.550 -0.002 0.000 0.288 77 Y C 2.503 178.491 175.900 0.146 0.000 1.146 77 Y CA 0.841 58.976 58.100 0.060 0.000 1.164 77 Y CB -1.546 36.938 38.460 0.040 0.000 0.982 77 Y HN 0.197 nan 8.280 nan 0.000 0.515 78 F N 0.289 120.366 119.950 0.211 0.000 2.095 78 F HA -0.269 4.258 4.527 -0.001 0.000 0.298 78 F C 2.595 178.542 175.800 0.245 0.000 1.104 78 F CA 1.939 60.041 58.000 0.171 0.000 1.232 78 F CB -0.477 38.578 39.000 0.092 0.000 0.987 78 F HN 0.075 nan 8.300 nan 0.000 0.475 79 H N 0.416 119.737 119.070 0.419 0.000 2.353 79 H HA -0.063 4.492 4.556 -0.001 0.000 0.300 79 H C 2.466 177.860 175.328 0.109 0.000 1.090 79 H CA 1.834 58.034 56.048 0.252 0.000 1.327 79 H CB -0.389 29.535 29.762 0.270 0.000 1.383 79 H HN 0.326 nan 8.280 nan 0.000 0.508 80 R N -0.395 120.251 120.500 0.244 0.000 2.092 80 R HA -0.120 4.219 4.340 -0.001 0.000 0.231 80 R C 2.281 178.701 176.300 0.200 0.000 1.119 80 R CA 1.067 57.283 56.100 0.194 0.000 0.970 80 R CB -0.442 29.849 30.300 -0.015 0.000 0.864 80 R HN 0.187 nan 8.270 nan 0.000 0.440 81 F N 0.348 120.260 119.950 -0.064 0.000 2.091 81 F HA -0.253 4.273 4.527 -0.001 0.000 0.299 81 F C 1.281 176.855 175.800 -0.376 0.000 1.103 81 F CA 1.557 59.409 58.000 -0.247 0.000 1.228 81 F CB -0.137 38.551 39.000 -0.520 0.000 0.984 81 F HN -0.024 nan 8.300 nan 0.000 0.477 82 Y N -0.566 119.614 120.300 -0.200 0.000 2.462 82 Y HA 0.013 4.562 4.550 -0.001 0.000 0.293 82 Y C 1.653 177.312 175.900 -0.401 0.000 1.195 82 Y CA -0.015 57.835 58.100 -0.416 0.000 1.276 82 Y CB -0.418 37.660 38.460 -0.637 0.000 1.082 82 Y HN 0.083 nan 8.280 nan 0.000 0.514 83 M N -1.976 117.411 119.600 -0.355 0.000 2.541 83 M HA 0.054 4.533 4.480 -0.001 0.000 0.252 83 M C 0.444 176.137 176.300 -1.012 0.000 1.125 83 M CA 0.981 55.830 55.300 -0.751 0.000 1.091 83 M CB -0.644 31.309 32.600 -1.078 0.000 1.420 83 M HN 0.277 nan 8.290 nan 0.000 0.486 84 F N -1.782 117.875 119.950 -0.488 0.000 2.746 84 F HA 0.218 4.744 4.527 -0.002 0.000 0.313 84 F C 0.688 175.886 175.800 -1.004 0.000 1.095 84 F CA -0.250 57.342 58.000 -0.680 0.000 1.224 84 F CB 0.367 38.931 39.000 -0.728 0.000 1.060 84 F HN 0.053 nan 8.300 nan 0.000 0.584 85 H N -1.319 117.471 119.070 -0.467 0.000 2.928 85 H HA 0.389 4.944 4.556 -0.001 0.000 0.371 85 H C -0.774 174.460 175.328 -0.158 0.000 1.186 85 H CA -0.939 54.864 56.048 -0.408 0.000 1.134 85 H CB 1.968 31.132 29.762 -0.997 0.000 1.824 85 H HN -0.206 nan 8.280 nan 0.000 0.554 86 S N 0.272 116.113 115.700 0.236 0.000 2.578 86 S HA 0.219 4.688 4.470 -0.001 0.000 0.283 86 S C 0.722 175.534 174.600 0.354 0.000 1.195 86 S CA -0.559 57.783 58.200 0.238 0.000 1.050 86 S CB 0.241 63.560 63.200 0.198 0.000 1.012 86 S HN 0.404 nan 8.310 nan 0.000 0.511 87 F N 2.779 122.929 119.950 0.333 0.000 2.333 87 F HA 0.030 4.556 4.527 -0.001 0.000 0.300 87 F C 2.175 178.056 175.800 0.135 0.000 1.083 87 F CA 1.032 59.146 58.000 0.190 0.000 1.395 87 F CB -0.170 38.863 39.000 0.055 0.000 1.056 87 F HN 0.612 nan 8.300 nan 0.000 0.529 88 K N -0.517 120.058 120.400 0.292 0.000 2.209 88 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 88 K C 1.889 178.528 176.600 0.064 0.000 1.048 88 K CA 0.993 57.373 56.287 0.155 0.000 0.940 88 K CB -0.085 32.487 32.500 0.120 0.000 0.729 88 K HN 0.269 nan 8.250 nan 0.000 0.451 89 Q N -0.961 118.877 119.800 0.065 0.000 2.396 89 Q HA 0.127 4.466 4.340 -0.001 0.000 0.220 89 Q C -0.220 175.532 176.000 -0.415 0.000 0.900 89 Q CA 0.565 56.258 55.803 -0.183 0.000 0.925 89 Q CB 0.720 29.327 28.738 -0.217 0.000 1.065 89 Q HN 0.143 nan 8.270 nan 0.000 0.535 90 F N 1.974 121.977 119.950 0.089 0.000 2.430 90 F HA 0.371 4.897 4.527 -0.002 0.000 0.362 90 F C -2.118 173.740 175.800 0.097 0.000 1.103 90 F CA -2.597 55.450 58.000 0.078 0.000 1.045 90 F CB 1.417 40.508 39.000 0.151 0.000 1.276 90 F HN -0.190 nan 8.300 nan 0.000 0.444 91 P HA 0.039 nan 4.420 nan 0.000 0.265 91 P C 0.712 177.987 177.300 -0.042 0.000 1.193 91 P CA -0.141 62.921 63.100 -0.063 0.000 0.765 91 P CB 0.645 32.230 31.700 -0.191 0.000 0.823 92 R N 2.604 123.017 120.500 -0.146 0.000 2.096 92 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 92 R C 0.877 177.125 176.300 -0.087 0.000 1.127 92 R CA 1.753 57.850 56.100 -0.006 0.000 0.968 92 R CB -1.040 29.115 30.300 -0.241 0.000 0.861 92 R HN 0.361 nan 8.270 nan 0.000 0.440 93 Y N 1.173 121.355 120.300 -0.198 0.000 2.395 93 Y HA 0.033 4.582 4.550 -0.001 0.000 0.293 93 Y C 2.468 178.198 175.900 -0.283 0.000 1.123 93 Y CA 0.074 57.915 58.100 -0.432 0.000 1.227 93 Y CB -0.219 37.824 38.460 -0.695 0.000 1.012 93 Y HN -0.163 nan 8.280 nan 0.000 0.552 94 V N -0.847 118.789 119.914 -0.463 0.000 2.427 94 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 94 V C 2.129 178.162 176.094 -0.102 0.000 1.051 94 V CA 2.297 64.237 62.300 -0.601 0.000 1.048 94 V CB -1.044 30.372 31.823 -0.677 0.000 0.666 94 V HN 0.384 nan 8.190 nan 0.000 0.456 95 T N 0.531 115.070 114.554 -0.024 0.000 2.746 95 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 95 T C 1.976 176.813 174.700 0.228 0.000 1.039 95 T CA 1.559 63.642 62.100 -0.029 0.000 1.142 95 T CB -0.688 68.116 68.868 -0.106 0.000 0.866 95 T HN 0.608 nan 8.240 nan 0.000 0.444 96 G N 1.282 110.340 108.800 0.430 0.000 2.446 96 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.217 96 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.217 96 G C 1.838 176.993 174.900 0.424 0.000 1.168 96 G CA 0.997 46.376 45.100 0.464 0.000 0.771 96 G HN 0.592 nan 8.290 nan 0.000 0.551 97 A N -0.288 122.857 122.820 0.542 0.000 1.902 97 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 97 A C 2.599 180.366 177.584 0.303 0.000 1.181 97 A CA 1.857 54.163 52.037 0.449 0.000 0.623 97 A CB -1.187 18.191 19.000 0.630 0.000 0.818 97 A HN 0.524 nan 8.150 nan 0.000 0.443 98 C N -1.218 118.224 119.300 0.236 0.000 2.446 98 C HA -0.123 4.336 4.460 -0.001 0.000 0.277 98 C C 2.912 178.043 174.990 0.236 0.000 1.275 98 C CA 1.139 60.278 59.018 0.202 0.000 1.727 98 C CB -1.693 26.074 27.740 0.045 0.000 2.010 98 C HN 0.689 nan 8.230 nan 0.000 0.486 99 C N 0.078 119.501 119.300 0.205 0.000 2.425 99 C HA -0.069 4.390 4.460 -0.001 0.000 0.277 99 C C 2.430 177.582 174.990 0.270 0.000 1.280 99 C CA 1.232 60.415 59.018 0.274 0.000 1.744 99 C CB -1.647 26.279 27.740 0.311 0.000 1.989 99 C HN 0.719 nan 8.230 nan 0.000 0.491 100 L N 0.125 121.476 121.223 0.213 0.000 2.056 100 L HA -0.031 4.308 4.340 -0.001 0.000 0.207 100 L C 2.103 179.087 176.870 0.191 0.000 1.078 100 L CA 1.754 56.680 54.840 0.143 0.000 0.749 100 L CB -1.091 41.019 42.059 0.086 0.000 0.901 100 L HN 0.357 nan 8.230 nan 0.000 0.433 101 F N -0.334 119.664 119.950 0.080 0.000 2.095 101 F HA -0.259 4.267 4.527 -0.001 0.000 0.298 101 F C 2.195 178.041 175.800 0.076 0.000 1.104 101 F CA 2.054 60.094 58.000 0.067 0.000 1.232 101 F CB -0.673 38.369 39.000 0.070 0.000 0.987 101 F HN 0.176 nan 8.300 nan 0.000 0.475 102 L N 0.922 122.154 121.223 0.015 0.000 2.017 102 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 102 L C 2.478 179.383 176.870 0.059 0.000 1.073 102 L CA 2.186 56.980 54.840 -0.077 0.000 0.745 102 L CB -1.435 40.632 42.059 0.013 0.000 0.894 102 L HN 0.175 nan 8.230 nan 0.000 0.432 103 A N -0.513 122.420 122.820 0.189 0.000 1.940 103 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 103 A C 2.325 179.915 177.584 0.010 0.000 1.176 103 A CA 1.600 53.702 52.037 0.109 0.000 0.631 103 A CB -1.601 17.375 19.000 -0.040 0.000 0.814 103 A HN 0.558 nan 8.150 nan 0.000 0.446 104 G N -0.414 108.373 108.800 -0.022 0.000 2.408 104 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 104 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 104 G C 1.664 176.520 174.900 -0.072 0.000 1.150 104 G CA 1.017 46.092 45.100 -0.042 0.000 0.776 104 G HN 0.592 nan 8.290 nan 0.000 0.542 105 K N 0.015 120.333 120.400 -0.136 0.000 2.025 105 K HA 0.007 4.326 4.320 -0.001 0.000 0.207 105 K C 2.552 179.119 176.600 -0.055 0.000 1.049 105 K CA 1.038 57.247 56.287 -0.131 0.000 0.933 105 K CB -0.368 31.995 32.500 -0.228 0.000 0.714 105 K HN 0.185 nan 8.250 nan 0.000 0.438 106 V N 2.123 122.029 119.914 -0.012 0.000 2.343 106 V HA -0.181 3.938 4.120 -0.001 0.000 0.247 106 V C 1.681 177.785 176.094 0.017 0.000 1.051 106 V CA 1.677 63.996 62.300 0.032 0.000 1.036 106 V CB -0.308 31.588 31.823 0.121 0.000 0.654 106 V HN 0.289 nan 8.190 nan 0.000 0.451 107 E N -0.496 119.705 120.200 0.001 0.000 2.476 107 E HA 0.041 4.391 4.350 -0.001 0.000 0.191 107 E C 0.460 177.039 176.600 -0.036 0.000 1.064 107 E CA -0.029 56.362 56.400 -0.015 0.000 0.866 107 E CB -0.124 29.565 29.700 -0.019 0.000 0.952 107 E HN 0.695 nan 8.360 nan 0.000 0.492 108 E N 0.036 120.216 120.200 -0.033 0.000 2.586 108 E HA -0.172 4.177 4.350 -0.001 0.000 0.259 108 E C -0.394 176.179 176.600 -0.045 0.000 1.107 108 E CA 0.994 57.370 56.400 -0.039 0.000 0.754 108 E CB -2.060 27.618 29.700 -0.036 0.000 1.335 108 E HN 0.256 nan 8.360 nan 0.000 0.411 109 T N -2.030 112.498 114.554 -0.043 0.000 3.532 109 T HA 0.357 4.707 4.350 -0.001 0.000 0.241 109 T C -2.183 172.501 174.700 -0.027 0.000 1.238 109 T CA -1.504 60.573 62.100 -0.038 0.000 1.405 109 T CB 0.943 69.787 68.868 -0.039 0.000 0.971 109 T HN -0.104 nan 8.240 nan 0.000 0.640 110 P HA 0.444 nan 4.420 nan 0.000 0.274 110 P C -0.694 176.618 177.300 0.021 0.000 1.231 110 P CA -0.307 62.780 63.100 -0.022 0.000 0.790 110 P CB 0.946 32.625 31.700 -0.035 0.000 0.951 111 K N 1.480 121.923 120.400 0.071 0.000 2.469 111 K HA 0.355 4.674 4.320 -0.001 0.000 0.254 111 K C -0.079 176.652 176.600 0.217 0.000 0.939 111 K CA -0.940 55.414 56.287 0.112 0.000 0.812 111 K CB 2.387 34.944 32.500 0.096 0.000 1.301 111 K HN 0.368 nan 8.250 nan 0.000 0.433 112 K N 0.444 120.937 120.400 0.154 0.000 2.382 112 K HA 0.024 4.343 4.320 -0.001 0.000 0.275 112 K C 1.272 177.943 176.600 0.118 0.000 1.009 112 K CA -0.185 56.202 56.287 0.167 0.000 0.970 112 K CB 0.626 33.172 32.500 0.077 0.000 0.934 112 K HN 0.624 nan 8.250 nan 0.000 0.479 113 C N 3.163 122.453 119.300 -0.017 0.000 2.398 113 C HA -0.184 4.275 4.460 -0.001 0.000 0.276 113 C C 2.555 177.464 174.990 -0.134 0.000 1.222 113 C CA 1.414 60.226 59.018 -0.343 0.000 1.746 113 C CB -0.556 26.772 27.740 -0.688 0.000 2.039 113 C HN 0.965 nan 8.230 nan 0.000 0.470 114 K N 0.703 121.060 120.400 -0.073 0.000 2.127 114 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 114 K C 1.522 178.105 176.600 -0.028 0.000 1.047 114 K CA 2.453 58.716 56.287 -0.040 0.000 0.927 114 K CB -0.399 32.089 32.500 -0.019 0.000 0.716 114 K HN 0.568 nan 8.250 nan 0.000 0.450 115 D N -0.384 120.009 120.400 -0.011 0.000 2.213 115 D HA -0.019 4.620 4.640 -0.001 0.000 0.205 115 D C 1.913 178.206 176.300 -0.012 0.000 0.961 115 D CA 0.850 54.845 54.000 -0.009 0.000 0.853 115 D CB -0.003 40.802 40.800 0.008 0.000 0.967 115 D HN 0.258 nan 8.370 nan 0.000 0.496 116 I N 1.042 121.615 120.570 0.004 0.000 2.226 116 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 116 I C 2.162 178.277 176.117 -0.003 0.000 1.100 116 I CA 0.577 61.883 61.300 0.011 0.000 1.374 116 I CB -0.043 37.992 38.000 0.057 0.000 1.057 116 I HN -0.026 nan 8.210 nan 0.000 0.413 117 I N 1.106 121.662 120.570 -0.023 0.000 2.163 117 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 117 I C 2.423 178.508 176.117 -0.054 0.000 1.085 117 I CA 1.787 63.057 61.300 -0.050 0.000 1.347 117 I CB -1.218 36.757 38.000 -0.040 0.000 1.044 117 I HN 0.284 nan 8.210 nan 0.000 0.408 118 K N 0.083 120.445 120.400 -0.063 0.000 2.097 118 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 118 K C 2.035 178.574 176.600 -0.102 0.000 1.049 118 K CA 1.702 57.931 56.287 -0.097 0.000 0.933 118 K CB -0.315 32.141 32.500 -0.072 0.000 0.717 118 K HN 0.324 nan 8.250 nan 0.000 0.442 119 T N 1.147 115.660 114.554 -0.068 0.000 2.777 119 T HA -0.090 4.259 4.350 -0.001 0.000 0.266 119 T C 2.064 176.736 174.700 -0.047 0.000 1.040 119 T CA 1.225 63.285 62.100 -0.066 0.000 1.141 119 T CB -0.213 68.614 68.868 -0.069 0.000 0.868 119 T HN 0.314 nan 8.240 nan 0.000 0.444 120 A N 2.204 125.028 122.820 0.006 0.000 1.908 120 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 120 A C 2.265 179.890 177.584 0.068 0.000 1.181 120 A CA 1.919 54.064 52.037 0.180 0.000 0.627 120 A CB -0.545 18.630 19.000 0.292 0.000 0.818 120 A HN 0.283 nan 8.150 nan 0.000 0.445 121 R N 1.224 121.603 120.500 -0.202 0.000 2.096 121 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 121 R C 2.286 178.392 176.300 -0.323 0.000 1.127 121 R CA 2.393 58.107 56.100 -0.643 0.000 0.968 121 R CB -1.210 28.557 30.300 -0.888 0.000 0.861 121 R HN 0.587 nan 8.270 nan 0.000 0.440 122 S N -0.800 114.789 115.700 -0.186 0.000 2.453 122 S HA -0.025 4.444 4.470 -0.001 0.000 0.231 122 S C 1.844 176.403 174.600 -0.069 0.000 1.005 122 S CA 0.958 59.085 58.200 -0.122 0.000 0.949 122 S CB -0.166 62.978 63.200 -0.093 0.000 0.774 122 S HN 0.389 nan 8.310 nan 0.000 0.510 123 L N 0.012 121.221 121.223 -0.025 0.000 2.590 123 L HA 0.477 4.816 4.340 -0.001 0.000 0.227 123 L C 0.177 177.062 176.870 0.025 0.000 1.099 123 L CA 0.020 54.871 54.840 0.019 0.000 0.872 123 L CB 0.150 42.248 42.059 0.065 0.000 1.088 123 L HN 0.224 nan 8.230 nan 0.000 0.479 124 L N 0.357 121.591 121.223 0.018 0.000 2.334 124 L HA 0.322 4.661 4.340 -0.001 0.000 0.273 124 L C -0.167 176.701 176.870 -0.002 0.000 1.013 124 L CA -0.902 53.934 54.840 -0.007 0.000 0.816 124 L CB 1.515 43.603 42.059 0.049 0.000 1.278 124 L HN 0.133 nan 8.230 nan 0.000 0.431 125 N N -0.425 118.278 118.700 0.004 0.000 2.347 125 N HA 0.023 4.762 4.740 -0.001 0.000 0.253 125 N C 0.237 175.793 175.510 0.076 0.000 1.274 125 N CA -0.388 52.675 53.050 0.022 0.000 0.941 125 N CB 0.456 38.956 38.487 0.020 0.000 1.200 125 N HN 0.432 nan 8.380 nan 0.000 0.514 126 D N -0.580 119.861 120.400 0.068 0.000 2.149 126 D HA -0.101 4.538 4.640 -0.001 0.000 0.198 126 D C 1.673 178.057 176.300 0.141 0.000 0.990 126 D CA 0.913 54.979 54.000 0.110 0.000 0.839 126 D CB -0.225 40.617 40.800 0.069 0.000 0.948 126 D HN 0.336 nan 8.370 nan 0.000 0.460 127 V N 0.603 120.578 119.914 0.101 0.000 2.379 127 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 127 V C 2.428 178.593 176.094 0.118 0.000 1.044 127 V CA 1.441 63.797 62.300 0.093 0.000 1.036 127 V CB -0.405 31.459 31.823 0.069 0.000 0.664 127 V HN 0.177 nan 8.190 nan 0.000 0.453 128 Q N -0.978 118.898 119.800 0.128 0.000 2.050 128 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 128 Q C 2.137 178.270 176.000 0.220 0.000 0.980 128 Q CA 2.065 57.962 55.803 0.157 0.000 0.840 128 Q CB -0.277 28.457 28.738 -0.007 0.000 0.898 128 Q HN 0.617 nan 8.270 nan 0.000 0.424 129 F N 0.823 120.830 119.950 0.095 0.000 2.365 129 F HA -0.013 4.514 4.527 -0.001 0.000 0.300 129 F C 1.918 177.870 175.800 0.253 0.000 1.090 129 F CA 1.174 59.287 58.000 0.188 0.000 1.408 129 F CB -0.338 38.683 39.000 0.036 0.000 1.060 129 F HN 0.033 nan 8.300 nan 0.000 0.534 130 G N -0.475 108.428 108.800 0.172 0.000 2.479 130 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.220 130 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.220 130 G C 1.478 176.373 174.900 -0.008 0.000 1.115 130 G CA 0.624 45.770 45.100 0.076 0.000 0.757 130 G HN 0.432 nan 8.290 nan 0.000 0.560 131 Q N -0.822 118.964 119.800 -0.024 0.000 2.226 131 Q HA -0.056 4.283 4.340 -0.001 0.000 0.204 131 Q C 1.869 177.700 176.000 -0.281 0.000 0.975 131 Q CA 0.846 56.557 55.803 -0.153 0.000 0.866 131 Q CB -0.192 28.430 28.738 -0.195 0.000 0.915 131 Q HN 0.621 nan 8.270 nan 0.000 0.440 132 F N -0.033 119.711 119.950 -0.342 0.000 2.661 132 F HA 0.071 4.598 4.527 -0.001 0.000 0.298 132 F C 1.670 177.325 175.800 -0.241 0.000 1.137 132 F CA 0.708 58.488 58.000 -0.367 0.000 1.454 132 F CB -0.289 38.283 39.000 -0.714 0.000 1.103 132 F HN 0.127 nan 8.300 nan 0.000 0.577 133 G N 0.482 109.257 108.800 -0.043 0.000 2.645 133 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.239 133 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.239 133 G C 0.460 175.372 174.900 0.020 0.000 1.331 133 G CA 0.103 45.194 45.100 -0.016 0.000 0.890 133 G HN 0.176 nan 8.290 nan 0.000 0.572 134 D N 0.275 120.688 120.400 0.022 0.000 2.224 134 D HA 0.055 4.694 4.640 -0.001 0.000 0.205 134 D C 0.791 177.119 176.300 0.046 0.000 0.965 134 D CA 1.583 55.605 54.000 0.038 0.000 0.852 134 D CB 0.161 40.976 40.800 0.025 0.000 0.947 134 D HN 0.371 nan 8.370 nan 0.000 0.494 135 D N -0.752 119.671 120.400 0.038 0.000 2.412 135 D HA 0.162 4.802 4.640 -0.001 0.000 0.276 135 D C -1.966 174.368 176.300 0.056 0.000 1.196 135 D CA -2.129 51.897 54.000 0.042 0.000 0.905 135 D CB 1.668 42.484 40.800 0.027 0.000 1.081 135 D HN -0.192 nan 8.370 nan 0.000 0.502 136 P HA -0.165 nan 4.420 nan 0.000 0.215 136 P C 1.388 178.761 177.300 0.121 0.000 1.157 136 P CA 1.248 64.431 63.100 0.139 0.000 0.874 136 P CB 0.414 32.140 31.700 0.044 0.000 0.790 137 K N -0.005 120.422 120.400 0.046 0.000 2.032 137 K HA -0.255 4.064 4.320 -0.001 0.000 0.209 137 K C 2.180 178.771 176.600 -0.015 0.000 1.048 137 K CA 1.808 58.089 56.287 -0.010 0.000 0.927 137 K CB -0.365 32.117 32.500 -0.030 0.000 0.712 137 K HN -0.123 nan 8.250 nan 0.000 0.441 138 E N 0.876 121.080 120.200 0.006 0.000 2.110 138 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 138 E C 1.760 178.364 176.600 0.007 0.000 0.988 138 E CA 1.484 57.886 56.400 0.004 0.000 0.804 138 E CB -0.023 29.683 29.700 0.010 0.000 0.745 138 E HN 0.285 nan 8.360 nan 0.000 0.458 139 E N -0.082 120.129 120.200 0.019 0.000 2.085 139 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 139 E C 2.216 178.815 176.600 -0.001 0.000 0.994 139 E CA 1.189 57.590 56.400 0.002 0.000 0.801 139 E CB -0.328 29.367 29.700 -0.009 0.000 0.743 139 E HN 0.233 nan 8.360 nan 0.000 0.453 140 V N 1.381 121.308 119.914 0.021 0.000 2.307 140 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 140 V C 2.400 178.483 176.094 -0.018 0.000 1.045 140 V CA 1.440 63.742 62.300 0.004 0.000 1.024 140 V CB -0.405 31.420 31.823 0.003 0.000 0.651 140 V HN 0.242 nan 8.190 nan 0.000 0.449 141 M N -0.506 119.070 119.600 -0.041 0.000 2.117 141 M HA -0.125 4.354 4.480 -0.001 0.000 0.262 141 M C 2.264 178.585 176.300 0.035 0.000 1.065 141 M CA 1.548 56.850 55.300 0.004 0.000 1.114 141 M CB -1.284 31.312 32.600 -0.007 0.000 1.361 141 M HN 0.259 nan 8.290 nan 0.000 0.408 142 V N 0.462 120.388 119.914 0.021 0.000 2.343 142 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 142 V C 2.487 178.597 176.094 0.028 0.000 1.051 142 V CA 1.409 63.725 62.300 0.027 0.000 1.036 142 V CB -0.796 31.040 31.823 0.020 0.000 0.654 142 V HN 0.335 nan 8.190 nan 0.000 0.451 143 L N 0.263 121.494 121.223 0.013 0.000 2.141 143 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 143 L C 2.394 179.239 176.870 -0.041 0.000 1.094 143 L CA 2.071 56.903 54.840 -0.013 0.000 0.763 143 L CB -0.729 41.293 42.059 -0.061 0.000 0.908 143 L HN 0.470 nan 8.230 nan 0.000 0.437 144 E N -0.839 119.363 120.200 0.005 0.000 2.085 144 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 144 E C 2.058 178.638 176.600 -0.034 0.000 0.994 144 E CA 0.983 57.391 56.400 0.014 0.000 0.801 144 E CB 0.069 29.850 29.700 0.135 0.000 0.743 144 E HN 0.376 nan 8.360 nan 0.000 0.453 145 R N 0.367 120.867 120.500 -0.000 0.000 2.081 145 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 145 R C 2.434 178.713 176.300 -0.035 0.000 1.131 145 R CA 1.129 57.228 56.100 -0.002 0.000 0.960 145 R CB -0.866 29.458 30.300 0.039 0.000 0.856 145 R HN 0.403 nan 8.270 nan 0.000 0.436 146 I N 0.766 121.325 120.570 -0.017 0.000 2.252 146 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 146 I C 2.356 178.465 176.117 -0.014 0.000 1.102 146 I CA 0.645 61.938 61.300 -0.012 0.000 1.385 146 I CB -0.330 37.670 38.000 -0.000 0.000 1.064 146 I HN 0.038 nan 8.210 nan 0.000 0.414 147 L N 1.045 122.239 121.223 -0.048 0.000 1.989 147 L HA -0.202 4.137 4.340 -0.001 0.000 0.211 147 L C 2.323 179.065 176.870 -0.214 0.000 1.071 147 L CA 1.920 56.723 54.840 -0.061 0.000 0.749 147 L CB -0.618 41.327 42.059 -0.190 0.000 0.890 147 L HN 0.114 nan 8.230 nan 0.000 0.431 148 L N -0.810 120.203 121.223 -0.350 0.000 2.017 148 L HA -0.259 4.080 4.340 -0.001 0.000 0.208 148 L C 2.738 179.117 176.870 -0.820 0.000 1.073 148 L CA 1.858 56.265 54.840 -0.722 0.000 0.745 148 L CB -0.600 40.919 42.059 -0.901 0.000 0.894 148 L HN 0.495 nan 8.230 nan 0.000 0.432 149 Q N -0.549 118.980 119.800 -0.453 0.000 2.084 149 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 149 Q C 2.030 177.928 176.000 -0.170 0.000 0.978 149 Q CA 2.248 57.938 55.803 -0.189 0.000 0.844 149 Q CB -0.002 28.723 28.738 -0.022 0.000 0.898 149 Q HN 0.434 nan 8.270 nan 0.000 0.426 150 T N 1.714 116.166 114.554 -0.169 0.000 2.746 150 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 150 T C 1.598 176.179 174.700 -0.199 0.000 1.039 150 T CA 1.501 63.470 62.100 -0.218 0.000 1.142 150 T CB -0.247 68.558 68.868 -0.106 0.000 0.866 150 T HN 0.593 nan 8.240 nan 0.000 0.444 151 I N -1.433 119.055 120.570 -0.137 0.000 3.810 151 I HA 0.361 4.530 4.170 -0.001 0.000 0.322 151 I C 0.066 176.246 176.117 0.105 0.000 1.288 151 I CA -0.185 61.093 61.300 -0.037 0.000 1.143 151 I CB -0.399 37.421 38.000 -0.300 0.000 1.012 151 I HN 0.055 nan 8.210 nan 0.000 0.423 152 K N 0.541 120.952 120.400 0.019 0.000 3.160 152 K HA -0.245 4.075 4.320 -0.001 0.000 0.280 152 K C -0.108 176.657 176.600 0.275 0.000 1.154 152 K CA 0.827 57.204 56.287 0.150 0.000 0.822 152 K CB -2.279 30.310 32.500 0.149 0.000 1.239 152 K HN 0.469 nan 8.250 nan 0.000 0.489 153 F N -0.953 118.995 119.950 -0.004 0.000 3.100 153 F HA -0.253 4.274 4.527 -0.001 0.000 0.283 153 F C 0.528 176.337 175.800 0.015 0.000 0.900 153 F CA 1.327 59.314 58.000 -0.021 0.000 1.010 153 F CB -0.928 38.064 39.000 -0.013 0.000 1.029 153 F HN 0.241 nan 8.300 nan 0.000 0.637 154 D N 1.155 121.640 120.400 0.142 0.000 2.485 154 D HA 0.387 5.026 4.640 -0.001 0.000 0.221 154 D C 0.663 177.009 176.300 0.076 0.000 1.112 154 D CA -0.108 54.001 54.000 0.181 0.000 0.911 154 D CB 0.242 41.272 40.800 0.383 0.000 1.019 154 D HN 0.317 nan 8.370 nan 0.000 0.516 155 L N 1.278 122.558 121.223 0.095 0.000 2.515 155 L HA 0.146 4.485 4.340 -0.001 0.000 0.223 155 L C 0.656 177.653 176.870 0.211 0.000 1.079 155 L CA 0.085 55.005 54.840 0.134 0.000 0.857 155 L CB 0.166 42.279 42.059 0.090 0.000 1.050 155 L HN 0.167 nan 8.230 nan 0.000 0.476 156 Q N 2.102 121.985 119.800 0.137 0.000 2.294 156 Q HA 0.376 4.715 4.340 -0.001 0.000 0.257 156 Q C -0.342 175.702 176.000 0.073 0.000 0.955 156 Q CA 0.020 55.884 55.803 0.102 0.000 0.936 156 Q CB 1.885 30.676 28.738 0.088 0.000 1.188 156 Q HN 0.067 nan 8.270 nan 0.000 0.420 157 V N -0.748 119.173 119.914 0.012 0.000 2.962 157 V HA 0.657 4.776 4.120 -0.001 0.000 0.313 157 V C -0.487 175.472 176.094 -0.225 0.000 1.099 157 V CA -1.028 61.220 62.300 -0.087 0.000 0.971 157 V CB 2.649 34.400 31.823 -0.119 0.000 1.028 157 V HN 0.658 nan 8.190 nan 0.000 0.430 158 E N 2.138 122.208 120.200 -0.217 0.000 2.212 158 E HA 0.584 4.934 4.350 -0.001 0.000 0.268 158 E C -1.300 175.139 176.600 -0.267 0.000 0.902 158 E CA -0.830 55.469 56.400 -0.168 0.000 0.779 158 E CB 1.984 31.776 29.700 0.152 0.000 1.172 158 E HN 0.830 nan 8.360 nan 0.000 0.409 159 H N 0.758 119.958 119.070 0.217 0.000 2.676 159 H HA 0.215 4.771 4.556 -0.001 0.000 0.352 159 H C -1.847 173.595 175.328 0.190 0.000 1.193 159 H CA -2.374 53.792 56.048 0.197 0.000 1.243 159 H CB 1.188 31.101 29.762 0.250 0.000 1.751 159 H HN 0.267 nan 8.280 nan 0.000 0.567 160 P HA -0.059 nan 4.420 nan 0.000 0.225 160 P C 0.890 178.168 177.300 -0.038 0.000 1.156 160 P CA 0.974 64.136 63.100 0.104 0.000 0.787 160 P CB 0.049 31.698 31.700 -0.085 0.000 0.802 161 Y N 1.272 121.530 120.300 -0.070 0.000 2.128 161 Y HA -0.276 4.273 4.550 -0.002 0.000 0.284 161 Y C 2.740 178.574 175.900 -0.109 0.000 1.154 161 Y CA 1.732 59.659 58.100 -0.288 0.000 1.149 161 Y CB -1.648 36.547 38.460 -0.442 0.000 0.976 161 Y HN 0.129 nan 8.280 nan 0.000 0.505 162 Q N -0.811 118.996 119.800 0.012 0.000 2.135 162 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 162 Q C 1.588 177.332 176.000 -0.428 0.000 0.981 162 Q CA 2.054 57.723 55.803 -0.223 0.000 0.856 162 Q CB -0.914 27.567 28.738 -0.428 0.000 0.902 162 Q HN 0.432 nan 8.270 nan 0.000 0.425 163 F N 0.733 120.571 119.950 -0.186 0.000 2.234 163 F HA 0.000 4.526 4.527 -0.001 0.000 0.296 163 F C 2.010 177.380 175.800 -0.716 0.000 1.089 163 F CA 0.450 58.082 58.000 -0.614 0.000 1.343 163 F CB -0.528 38.122 39.000 -0.583 0.000 1.040 163 F HN 0.096 nan 8.300 nan 0.000 0.498 164 L N 0.400 121.539 121.223 -0.139 0.000 2.013 164 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 164 L C 1.981 178.873 176.870 0.036 0.000 1.073 164 L CA 1.878 56.722 54.840 0.006 0.000 0.753 164 L CB -0.908 41.210 42.059 0.099 0.000 0.890 164 L HN 0.144 nan 8.230 nan 0.000 0.432 165 L N -0.538 120.722 121.223 0.062 0.000 2.056 165 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 165 L C 2.698 179.590 176.870 0.036 0.000 1.078 165 L CA 1.749 56.646 54.840 0.094 0.000 0.749 165 L CB -0.729 41.413 42.059 0.139 0.000 0.901 165 L HN 0.365 nan 8.230 nan 0.000 0.433 166 K N -0.311 120.060 120.400 -0.048 0.000 2.057 166 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 166 K C 2.287 178.968 176.600 0.136 0.000 1.049 166 K CA 1.566 57.868 56.287 0.024 0.000 0.931 166 K CB -0.095 32.400 32.500 -0.010 0.000 0.714 166 K HN 0.128 nan 8.250 nan 0.000 0.440 167 Y N 0.314 120.563 120.300 -0.085 0.000 2.220 167 Y HA 0.028 4.577 4.550 -0.001 0.000 0.291 167 Y C 2.430 178.282 175.900 -0.080 0.000 1.129 167 Y CA 0.445 58.298 58.100 -0.412 0.000 1.161 167 Y CB -1.115 36.774 38.460 -0.951 0.000 0.997 167 Y HN 0.152 nan 8.280 nan 0.000 0.522 168 A N 0.125 123.036 122.820 0.152 0.000 2.019 168 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 168 A C 2.200 179.856 177.584 0.121 0.000 1.164 168 A CA 1.873 53.995 52.037 0.141 0.000 0.644 168 A CB -0.544 18.521 19.000 0.108 0.000 0.805 168 A HN 0.276 nan 8.150 nan 0.000 0.449 169 K N -0.279 120.198 120.400 0.128 0.000 2.283 169 K HA -0.067 4.252 4.320 -0.001 0.000 0.202 169 K C 1.654 178.339 176.600 0.142 0.000 1.048 169 K CA 1.136 57.486 56.287 0.105 0.000 0.948 169 K CB -0.050 32.510 32.500 0.100 0.000 0.742 169 K HN 0.400 nan 8.250 nan 0.000 0.458 170 Q N 0.015 119.961 119.800 0.243 0.000 2.403 170 Q HA 0.135 4.475 4.340 -0.001 0.000 0.203 170 Q C -0.201 175.957 176.000 0.263 0.000 0.932 170 Q CA 0.202 56.180 55.803 0.291 0.000 0.945 170 Q CB 0.262 29.294 28.738 0.489 0.000 1.045 170 Q HN 0.301 nan 8.270 nan 0.000 0.511 171 L N 1.402 122.752 121.223 0.211 0.000 2.305 171 L HA 0.252 4.591 4.340 -0.001 0.000 0.281 171 L C 0.090 176.966 176.870 0.011 0.000 1.085 171 L CA -0.035 54.900 54.840 0.158 0.000 0.813 171 L CB 0.689 42.822 42.059 0.123 0.000 1.157 171 L HN -0.266 nan 8.230 nan 0.000 0.436 172 K N 2.597 123.018 120.400 0.034 0.000 2.450 172 K HA 0.769 5.088 4.320 -0.001 0.000 0.257 172 K C -0.112 176.427 176.600 -0.103 0.000 0.953 172 K CA -0.450 55.811 56.287 -0.043 0.000 0.844 172 K CB 2.153 34.670 32.500 0.028 0.000 1.103 172 K HN 0.808 nan 8.250 nan 0.000 0.429 173 G N 1.326 109.946 108.800 -0.300 0.000 2.336 173 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.286 173 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.286 173 G C -1.722 172.916 174.900 -0.437 0.000 1.269 173 G CA -0.879 43.997 45.100 -0.374 0.000 0.873 173 G HN 0.510 nan 8.290 nan 0.000 0.494 174 D N 0.474 120.648 120.400 -0.377 0.000 2.426 174 D HA 0.150 4.790 4.640 -0.001 0.000 0.261 174 D C 1.466 177.524 176.300 -0.403 0.000 1.245 174 D CA 0.079 53.910 54.000 -0.282 0.000 0.917 174 D CB 1.175 41.884 40.800 -0.152 0.000 1.123 174 D HN 0.371 nan 8.370 nan 0.000 0.508 175 K N 2.873 123.107 120.400 -0.276 0.000 2.152 175 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 175 K C 1.503 177.969 176.600 -0.224 0.000 1.048 175 K CA 1.481 57.618 56.287 -0.250 0.000 0.933 175 K CB -0.090 32.315 32.500 -0.159 0.000 0.721 175 K HN 0.426 nan 8.250 nan 0.000 0.447 176 N N 0.281 118.874 118.700 -0.177 0.000 2.216 176 N HA -0.057 4.682 4.740 -0.001 0.000 0.183 176 N C 1.235 176.663 175.510 -0.138 0.000 1.017 176 N CA 0.939 53.915 53.050 -0.122 0.000 0.861 176 N CB 0.090 38.536 38.487 -0.068 0.000 0.986 176 N HN 0.134 nan 8.380 nan 0.000 0.428 177 K N 0.448 120.699 120.400 -0.249 0.000 2.057 177 K HA 0.020 4.339 4.320 -0.001 0.000 0.206 177 K C 1.751 178.117 176.600 -0.389 0.000 1.050 177 K CA 0.838 56.886 56.287 -0.398 0.000 0.935 177 K CB -0.062 32.038 32.500 -0.667 0.000 0.715 177 K HN 0.173 nan 8.250 nan 0.000 0.439 178 I N 1.457 121.683 120.570 -0.573 0.000 2.179 178 I HA -0.317 3.852 4.170 -0.001 0.000 0.242 178 I C 2.892 178.906 176.117 -0.172 0.000 1.088 178 I CA 1.247 62.253 61.300 -0.491 0.000 1.357 178 I CB -0.334 37.270 38.000 -0.661 0.000 1.051 178 I HN 0.284 nan 8.210 nan 0.000 0.409 179 Q N 1.815 121.526 119.800 -0.149 0.000 2.077 179 Q HA -0.319 4.020 4.340 -0.001 0.000 0.206 179 Q C 2.240 178.237 176.000 -0.004 0.000 0.989 179 Q CA 2.155 57.917 55.803 -0.069 0.000 0.853 179 Q CB -0.166 28.527 28.738 -0.076 0.000 0.907 179 Q HN 0.410 nan 8.270 nan 0.000 0.418 180 K N -0.013 120.409 120.400 0.037 0.000 2.057 180 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 180 K C 2.259 178.967 176.600 0.180 0.000 1.049 180 K CA 1.142 57.501 56.287 0.121 0.000 0.931 180 K CB -0.178 32.458 32.500 0.226 0.000 0.714 180 K HN 0.288 nan 8.250 nan 0.000 0.440 181 L N 0.838 122.205 121.223 0.240 0.000 2.017 181 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 181 L C 2.020 179.014 176.870 0.208 0.000 1.073 181 L CA 1.365 56.388 54.840 0.305 0.000 0.745 181 L CB -0.249 42.024 42.059 0.358 0.000 0.894 181 L HN -0.022 nan 8.230 nan 0.000 0.432 182 V N -0.528 119.475 119.914 0.147 0.000 2.358 182 V HA -0.305 3.814 4.120 -0.001 0.000 0.246 182 V C 2.508 178.700 176.094 0.163 0.000 1.047 182 V CA 2.014 64.409 62.300 0.159 0.000 1.035 182 V CB -0.674 31.215 31.823 0.110 0.000 0.658 182 V HN 0.550 nan 8.190 nan 0.000 0.452 183 Q N -0.827 119.021 119.800 0.080 0.000 2.084 183 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 183 Q C 2.297 178.316 176.000 0.033 0.000 0.978 183 Q CA 1.785 57.611 55.803 0.038 0.000 0.844 183 Q CB -0.235 28.494 28.738 -0.015 0.000 0.898 183 Q HN 0.571 nan 8.270 nan 0.000 0.426 184 M N -0.135 119.459 119.600 -0.009 0.000 2.099 184 M HA -0.148 4.331 4.480 -0.001 0.000 0.262 184 M C 2.388 178.512 176.300 -0.294 0.000 1.067 184 M CA 1.471 56.642 55.300 -0.215 0.000 1.124 184 M CB -0.317 32.216 32.600 -0.111 0.000 1.353 184 M HN 0.248 nan 8.290 nan 0.000 0.410 185 A N -0.140 122.729 122.820 0.080 0.000 1.933 185 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 185 A C 2.024 179.732 177.584 0.207 0.000 1.175 185 A CA 1.219 53.412 52.037 0.259 0.000 0.628 185 A CB -1.215 17.960 19.000 0.291 0.000 0.814 185 A HN 0.794 nan 8.150 nan 0.000 0.444 186 W N 1.153 122.470 121.300 0.028 0.000 2.358 186 W HA -0.133 4.526 4.660 -0.002 0.000 0.303 186 W C 1.835 178.390 176.519 0.060 0.000 1.208 186 W CA 2.128 59.517 57.345 0.075 0.000 1.274 186 W CB -0.756 28.730 29.460 0.042 0.000 1.138 186 W HN 0.373 nan 8.180 nan 0.000 0.515 187 T N 1.386 116.052 114.554 0.187 0.000 2.746 187 T HA -0.219 4.130 4.350 -0.001 0.000 0.267 187 T C 1.514 176.250 174.700 0.060 0.000 1.039 187 T CA 1.881 64.017 62.100 0.061 0.000 1.142 187 T CB -0.687 68.099 68.868 -0.136 0.000 0.866 187 T HN -0.056 nan 8.240 nan 0.000 0.444 188 F N 1.028 121.058 119.950 0.132 0.000 2.234 188 F HA -0.015 4.511 4.527 -0.001 0.000 0.299 188 F C 2.442 178.249 175.800 0.012 0.000 1.087 188 F CA -0.203 57.855 58.000 0.096 0.000 1.340 188 F CB -1.332 37.718 39.000 0.083 0.000 1.031 188 F HN -0.002 nan 8.300 nan 0.000 0.500 189 V N 0.209 120.168 119.914 0.075 0.000 2.358 189 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 189 V C 2.222 178.258 176.094 -0.097 0.000 1.047 189 V CA 1.842 64.035 62.300 -0.177 0.000 1.035 189 V CB -0.695 30.730 31.823 -0.663 0.000 0.658 189 V HN 0.280 nan 8.190 nan 0.000 0.452 190 N N 0.487 119.199 118.700 0.019 0.000 2.104 190 N HA -0.167 4.572 4.740 -0.001 0.000 0.190 190 N C 1.563 177.089 175.510 0.028 0.000 1.024 190 N CA 1.681 54.793 53.050 0.103 0.000 0.853 190 N CB -0.487 38.068 38.487 0.113 0.000 1.008 190 N HN 0.473 nan 8.380 nan 0.000 0.424 191 D N 0.034 120.478 120.400 0.074 0.000 2.117 191 D HA -0.095 4.544 4.640 -0.001 0.000 0.197 191 D C 2.005 178.354 176.300 0.082 0.000 0.987 191 D CA 1.130 55.173 54.000 0.072 0.000 0.829 191 D CB -0.464 40.473 40.800 0.229 0.000 0.961 191 D HN 0.322 nan 8.370 nan 0.000 0.460 192 S N 0.429 116.191 115.700 0.103 0.000 2.419 192 S HA -0.130 4.339 4.470 -0.001 0.000 0.235 192 S C 2.135 176.792 174.600 0.095 0.000 1.019 192 S CA 0.574 58.827 58.200 0.088 0.000 0.982 192 S CB -0.696 62.547 63.200 0.071 0.000 0.789 192 S HN 0.268 nan 8.310 nan 0.000 0.490 193 L N 0.540 121.828 121.223 0.107 0.000 2.353 193 L HA -0.026 4.313 4.340 -0.001 0.000 0.220 193 L C 2.167 179.200 176.870 0.272 0.000 1.133 193 L CA 0.461 55.414 54.840 0.189 0.000 0.798 193 L CB -0.688 41.485 42.059 0.189 0.000 0.922 193 L HN 0.475 nan 8.230 nan 0.000 0.445 194 C N -0.927 118.476 119.300 0.171 0.000 2.562 194 C HA 0.037 4.496 4.460 -0.001 0.000 0.266 194 C C 1.735 176.853 174.990 0.212 0.000 1.382 194 C CA 0.347 59.476 59.018 0.186 0.000 1.742 194 C CB -1.307 26.471 27.740 0.064 0.000 1.812 194 C HN 0.580 nan 8.230 nan 0.000 0.559 195 T N -2.224 112.410 114.554 0.135 0.000 2.922 195 T HA 0.342 4.691 4.350 -0.001 0.000 0.281 195 T C 0.843 175.449 174.700 -0.158 0.000 1.005 195 T CA 0.349 62.482 62.100 0.055 0.000 0.982 195 T CB 1.067 69.965 68.868 0.050 0.000 1.158 195 T HN 0.222 nan 8.240 nan 0.000 0.566 196 T N -0.487 113.980 114.554 -0.145 0.000 3.272 196 T HA 0.219 4.568 4.350 -0.001 0.000 0.250 196 T C 1.733 176.387 174.700 -0.077 0.000 1.082 196 T CA -0.145 61.809 62.100 -0.244 0.000 0.968 196 T CB -0.859 67.951 68.868 -0.097 0.000 1.015 196 T HN 0.502 nan 8.240 nan 0.000 0.563 197 L N 1.743 122.967 121.223 0.002 0.000 2.127 197 L HA -0.113 4.226 4.340 -0.001 0.000 0.211 197 L C 2.956 179.936 176.870 0.184 0.000 1.089 197 L CA 1.543 56.462 54.840 0.133 0.000 0.757 197 L CB -0.605 41.547 42.059 0.155 0.000 0.899 197 L HN 0.520 nan 8.230 nan 0.000 0.434 198 S N -0.704 115.072 115.700 0.127 0.000 2.515 198 S HA -0.045 4.424 4.470 -0.001 0.000 0.231 198 S C 1.608 176.353 174.600 0.242 0.000 0.987 198 S CA 0.557 58.886 58.200 0.216 0.000 0.936 198 S CB -0.329 62.991 63.200 0.201 0.000 0.766 198 S HN 0.440 nan 8.310 nan 0.000 0.528 199 L N -0.115 121.217 121.223 0.181 0.000 2.607 199 L HA 0.272 4.612 4.340 -0.001 0.000 0.228 199 L C 2.418 179.489 176.870 0.334 0.000 1.123 199 L CA 0.215 55.215 54.840 0.267 0.000 0.890 199 L CB -0.156 42.018 42.059 0.191 0.000 1.103 199 L HN 0.318 nan 8.230 nan 0.000 0.468 200 Q N -1.406 118.523 119.800 0.215 0.000 2.442 200 Q HA 0.096 4.435 4.340 -0.001 0.000 0.228 200 Q C -0.472 175.217 176.000 -0.518 0.000 0.902 200 Q CA 0.528 56.250 55.803 -0.135 0.000 0.933 200 Q CB 0.728 29.331 28.738 -0.225 0.000 1.071 200 Q HN 0.285 nan 8.270 nan 0.000 0.562 201 W N 0.909 122.353 121.300 0.239 0.000 3.032 201 W HA 0.338 4.997 4.660 -0.002 0.000 0.335 201 W C -0.714 175.778 176.519 -0.046 0.000 1.154 201 W CA -0.996 56.333 57.345 -0.026 0.000 1.204 201 W CB 1.336 30.778 29.460 -0.030 0.000 1.416 201 W HN -0.185 nan 8.180 nan 0.000 0.521 202 E N 3.209 123.354 120.200 -0.092 0.000 2.418 202 E HA -0.032 4.317 4.350 -0.001 0.000 0.261 202 E C -1.341 175.314 176.600 0.092 0.000 1.070 202 E CA -0.637 55.734 56.400 -0.049 0.000 0.931 202 E CB 0.445 30.053 29.700 -0.154 0.000 0.954 202 E HN 0.080 nan 8.360 nan 0.000 0.439 203 P HA -0.138 nan 4.420 nan 0.000 0.221 203 P C 0.285 177.584 177.300 -0.001 0.000 1.150 203 P CA 1.170 64.353 63.100 0.139 0.000 0.800 203 P CB 0.349 32.220 31.700 0.285 0.000 0.787 204 E N 0.060 120.076 120.200 -0.308 0.000 2.110 204 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 204 E C 2.148 178.753 176.600 0.009 0.000 0.988 204 E CA 1.000 57.218 56.400 -0.304 0.000 0.804 204 E CB -0.844 28.623 29.700 -0.388 0.000 0.745 204 E HN 0.304 nan 8.360 nan 0.000 0.458 205 I N 0.295 120.845 120.570 -0.034 0.000 2.406 205 I HA -0.172 3.997 4.170 -0.001 0.000 0.249 205 I C 1.706 177.774 176.117 -0.082 0.000 1.122 205 I CA 0.377 61.625 61.300 -0.087 0.000 1.431 205 I CB -0.091 37.837 38.000 -0.120 0.000 1.087 205 I HN 0.127 nan 8.210 nan 0.000 0.424 206 I N 1.238 121.814 120.570 0.011 0.000 2.226 206 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 206 I C 2.868 179.008 176.117 0.038 0.000 1.100 206 I CA 1.587 62.900 61.300 0.020 0.000 1.374 206 I CB -1.505 36.541 38.000 0.076 0.000 1.057 206 I HN 0.161 nan 8.210 nan 0.000 0.413 207 A N 0.610 123.485 122.820 0.091 0.000 1.902 207 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 207 A C 2.551 180.270 177.584 0.225 0.000 1.181 207 A CA 1.731 53.856 52.037 0.146 0.000 0.623 207 A CB -0.948 18.157 19.000 0.176 0.000 0.818 207 A HN 0.242 nan 8.150 nan 0.000 0.443 208 V N -0.228 119.822 119.914 0.226 0.000 2.427 208 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 208 V C 3.024 179.190 176.094 0.119 0.000 1.051 208 V CA 1.822 64.262 62.300 0.233 0.000 1.048 208 V CB -1.079 30.743 31.823 -0.002 0.000 0.666 208 V HN 0.619 nan 8.190 nan 0.000 0.456 209 A N 0.535 123.317 122.820 -0.063 0.000 1.933 209 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 209 A C 2.363 179.987 177.584 0.066 0.000 1.175 209 A CA 2.086 54.053 52.037 -0.118 0.000 0.628 209 A CB -0.670 18.196 19.000 -0.224 0.000 0.814 209 A HN 0.613 nan 8.150 nan 0.000 0.444 210 V N -2.915 117.070 119.914 0.119 0.000 2.548 210 V HA -0.199 3.920 4.120 -0.001 0.000 0.249 210 V C 2.258 178.537 176.094 0.308 0.000 1.055 210 V CA 2.015 64.437 62.300 0.204 0.000 1.065 210 V CB -0.966 31.002 31.823 0.241 0.000 0.681 210 V HN 0.477 nan 8.190 nan 0.000 0.462 211 M N -0.688 119.116 119.600 0.339 0.000 2.132 211 M HA -0.047 4.432 4.480 -0.001 0.000 0.263 211 M C 2.295 178.839 176.300 0.407 0.000 1.065 211 M CA 2.494 58.023 55.300 0.383 0.000 1.122 211 M CB -0.639 32.239 32.600 0.462 0.000 1.365 211 M HN 0.471 nan 8.290 nan 0.000 0.411 212 Y N 1.041 121.553 120.300 0.353 0.000 2.165 212 Y HA -0.274 4.275 4.550 -0.002 0.000 0.286 212 Y C 2.132 178.094 175.900 0.104 0.000 1.155 212 Y CA 1.538 59.816 58.100 0.297 0.000 1.164 212 Y CB -0.148 38.364 38.460 0.086 0.000 0.978 212 Y HN 0.102 nan 8.280 nan 0.000 0.513 213 L N 0.583 121.927 121.223 0.201 0.000 2.017 213 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 213 L C 2.487 179.362 176.870 0.008 0.000 1.073 213 L CA 2.166 56.989 54.840 -0.029 0.000 0.745 213 L CB -1.461 40.437 42.059 -0.268 0.000 0.894 213 L HN 0.261 nan 8.230 nan 0.000 0.432 214 A N -0.532 122.416 122.820 0.214 0.000 1.883 214 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 214 A C 2.350 179.988 177.584 0.090 0.000 1.186 214 A CA 1.698 53.905 52.037 0.282 0.000 0.624 214 A CB -1.641 17.569 19.000 0.349 0.000 0.822 214 A HN 0.539 nan 8.150 nan 0.000 0.444 215 G N -0.621 108.231 108.800 0.086 0.000 2.446 215 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 215 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 215 G C 1.687 176.493 174.900 -0.158 0.000 1.168 215 G CA 0.827 45.930 45.100 0.004 0.000 0.771 215 G HN 0.419 nan 8.290 nan 0.000 0.551 216 R N 0.045 120.413 120.500 -0.219 0.000 2.096 216 R HA 0.076 4.415 4.340 -0.001 0.000 0.235 216 R C 2.640 178.825 176.300 -0.192 0.000 1.127 216 R CA 0.623 56.576 56.100 -0.246 0.000 0.968 216 R CB -0.905 29.218 30.300 -0.295 0.000 0.861 216 R HN 0.400 nan 8.270 nan 0.000 0.440 217 L N -0.464 120.661 121.223 -0.164 0.000 2.109 217 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 217 L C 2.025 178.765 176.870 -0.217 0.000 1.086 217 L CA 0.842 55.597 54.840 -0.143 0.000 0.760 217 L CB -0.145 41.879 42.059 -0.058 0.000 0.910 217 L HN 0.158 nan 8.230 nan 0.000 0.437 218 C N -0.579 118.500 119.300 -0.369 0.000 2.697 218 C HA 0.112 4.571 4.460 -0.001 0.000 0.267 218 C C 0.887 175.488 174.990 -0.648 0.000 1.278 218 C CA -0.789 57.825 59.018 -0.674 0.000 1.708 218 C CB -0.808 26.077 27.740 -1.425 0.000 1.860 218 C HN 0.402 nan 8.230 nan 0.000 0.589 219 K N 0.503 120.683 120.400 -0.365 0.000 3.148 219 K HA -0.175 4.145 4.320 -0.001 0.000 0.267 219 K C -0.781 175.766 176.600 -0.088 0.000 0.996 219 K CA 0.798 56.967 56.287 -0.197 0.000 0.737 219 K CB -1.788 30.638 32.500 -0.124 0.000 1.308 219 K HN 0.436 nan 8.250 nan 0.000 0.470 220 F N 0.983 120.849 119.950 -0.140 0.000 2.408 220 F HA 0.212 4.738 4.527 -0.001 0.000 0.344 220 F C 1.230 176.780 175.800 -0.417 0.000 1.112 220 F CA -1.301 56.542 58.000 -0.263 0.000 1.096 220 F CB 0.933 39.804 39.000 -0.215 0.000 1.129 220 F HN -0.119 nan 8.300 nan 0.000 0.486 221 E N 4.810 124.802 120.200 -0.346 0.000 1.924 221 E HA 0.171 4.520 4.350 -0.001 0.000 0.261 221 E C 1.380 177.529 176.600 -0.751 0.000 1.088 221 E CA 0.099 56.255 56.400 -0.408 0.000 0.909 221 E CB 0.330 29.858 29.700 -0.287 0.000 1.112 221 E HN 0.643 nan 8.360 nan 0.000 0.425 222 I N 1.050 121.192 120.570 -0.714 0.000 2.361 222 I HA -0.343 3.826 4.170 -0.001 0.000 0.251 222 I C 2.397 178.174 176.117 -0.567 0.000 1.133 222 I CA 0.861 61.646 61.300 -0.859 0.000 1.413 222 I CB -0.028 37.305 38.000 -1.111 0.000 1.073 222 I HN 0.324 nan 8.210 nan 0.000 0.424 223 Q N 1.464 121.081 119.800 -0.306 0.000 2.197 223 Q HA -0.249 4.091 4.340 -0.001 0.000 0.207 223 Q C 1.764 177.730 176.000 -0.057 0.000 0.984 223 Q CA 1.704 57.510 55.803 0.005 0.000 0.869 223 Q CB -0.112 28.690 28.738 0.107 0.000 0.906 223 Q HN 0.523 nan 8.270 nan 0.000 0.426 224 E N -1.788 118.289 120.200 -0.205 0.000 2.481 224 E HA -0.103 4.246 4.350 -0.001 0.000 0.195 224 E C 0.367 176.978 176.600 0.017 0.000 1.047 224 E CA 0.127 56.444 56.400 -0.139 0.000 0.867 224 E CB 0.077 29.645 29.700 -0.220 0.000 0.858 224 E HN 0.494 nan 8.360 nan 0.000 0.513 225 W N 1.799 123.069 121.300 -0.050 0.000 3.239 225 W HA 0.090 4.749 4.660 -0.002 0.000 0.348 225 W C 0.634 177.153 176.519 0.001 0.000 1.183 225 W CA -0.187 57.132 57.345 -0.043 0.000 1.819 225 W CB -0.564 28.844 29.460 -0.085 0.000 1.091 225 W HN -0.141 nan 8.180 nan 0.000 0.629 226 T N -1.369 113.306 114.554 0.201 0.000 2.930 226 T HA 0.122 4.471 4.350 -0.001 0.000 0.306 226 T C 1.453 176.226 174.700 0.123 0.000 1.045 226 T CA 0.406 62.601 62.100 0.159 0.000 1.134 226 T CB 1.819 70.760 68.868 0.121 0.000 0.961 226 T HN 0.072 nan 8.240 nan 0.000 0.545 227 S N 1.839 117.601 115.700 0.104 0.000 2.423 227 S HA 0.038 4.507 4.470 -0.001 0.000 0.231 227 S C 0.517 175.152 174.600 0.059 0.000 1.014 227 S CA 0.323 58.573 58.200 0.082 0.000 0.965 227 S CB -0.382 62.867 63.200 0.081 0.000 0.785 227 S HN 0.806 nan 8.310 nan 0.000 0.495 228 K N 1.557 121.986 120.400 0.049 0.000 2.435 228 K HA 0.515 4.834 4.320 -0.001 0.000 0.251 228 K C -3.123 173.502 176.600 0.042 0.000 0.954 228 K CA -2.583 53.726 56.287 0.038 0.000 0.820 228 K CB 1.655 34.168 32.500 0.022 0.000 1.292 228 K HN 0.016 nan 8.250 nan 0.000 0.436 229 P HA 0.069 nan 4.420 nan 0.000 0.271 229 P C -0.904 176.434 177.300 0.064 0.000 1.216 229 P CA 0.031 63.163 63.100 0.054 0.000 0.776 229 P CB 0.503 32.237 31.700 0.057 0.000 0.881 230 M N 0.669 120.311 119.600 0.070 0.000 2.501 230 M HA 0.336 4.815 4.480 -0.001 0.000 0.293 230 M C -0.188 176.200 176.300 0.147 0.000 1.192 230 M CA -1.002 54.352 55.300 0.090 0.000 0.886 230 M CB 1.621 34.226 32.600 0.009 0.000 1.710 230 M HN 0.009 nan 8.290 nan 0.000 0.457 231 Y N 1.638 121.895 120.300 -0.071 0.000 2.163 231 Y HA 0.001 4.550 4.550 -0.001 0.000 0.288 231 Y C 1.574 177.406 175.900 -0.113 0.000 1.136 231 Y CA 1.589 59.643 58.100 -0.076 0.000 1.147 231 Y CB -0.166 38.251 38.460 -0.071 0.000 0.987 231 Y HN 0.637 nan 8.280 nan 0.000 0.509 232 R N 0.624 121.137 120.500 0.021 0.000 2.541 232 R HA 0.306 4.645 4.340 -0.001 0.000 0.263 232 R C -0.062 176.068 176.300 -0.282 0.000 1.112 232 R CA -0.944 55.072 56.100 -0.140 0.000 1.170 232 R CB 0.376 30.569 30.300 -0.179 0.000 1.167 232 R HN -0.149 nan 8.270 nan 0.000 0.582 233 R N 1.644 121.825 120.500 -0.530 0.000 2.566 233 R HA -0.132 4.207 4.340 -0.001 0.000 0.273 233 R C 1.514 177.284 176.300 -0.884 0.000 0.981 233 R CA 0.293 55.818 56.100 -0.958 0.000 1.091 233 R CB 0.001 29.161 30.300 -1.900 0.000 0.924 233 R HN 0.933 nan 8.270 nan 0.000 0.411 234 W N 3.997 125.043 121.300 -0.423 0.000 2.308 234 W HA -0.245 4.414 4.660 -0.002 0.000 0.301 234 W C 1.191 177.634 176.519 -0.127 0.000 1.220 234 W CA 1.062 58.312 57.345 -0.158 0.000 1.240 234 W CB -1.036 28.468 29.460 0.072 0.000 1.142 234 W HN 0.798 nan 8.180 nan 0.000 0.521 235 W N 1.711 122.538 121.300 -0.789 0.000 2.699 235 W HA 0.143 4.802 4.660 -0.001 0.000 0.249 235 W C 1.436 177.751 176.519 -0.340 0.000 1.280 235 W CA 0.962 57.936 57.345 -0.617 0.000 1.345 235 W CB -1.202 27.642 29.460 -1.026 0.000 1.128 235 W HN -0.248 nan 8.180 nan 0.000 0.642 236 E N 1.712 121.562 120.200 -0.582 0.000 2.472 236 E HA -0.198 4.151 4.350 -0.001 0.000 0.200 236 E C 2.014 178.447 176.600 -0.277 0.000 1.046 236 E CA 1.419 57.599 56.400 -0.366 0.000 0.871 236 E CB -0.408 29.041 29.700 -0.419 0.000 0.806 236 E HN 0.797 nan 8.360 nan 0.000 0.533 237 Q N -1.076 118.483 119.800 -0.401 0.000 2.432 237 Q HA -0.025 4.314 4.340 -0.001 0.000 0.205 237 Q C 1.074 176.795 176.000 -0.465 0.000 0.945 237 Q CA 0.766 56.285 55.803 -0.472 0.000 0.924 237 Q CB -0.000 28.361 28.738 -0.628 0.000 1.016 237 Q HN 0.137 nan 8.270 nan 0.000 0.503 238 F N 0.965 120.828 119.950 -0.144 0.000 2.553 238 F HA 0.226 4.752 4.527 -0.001 0.000 0.282 238 F C 0.796 176.480 175.800 -0.193 0.000 1.089 238 F CA -0.362 57.447 58.000 -0.319 0.000 1.411 238 F CB 0.686 39.201 39.000 -0.809 0.000 1.125 238 F HN -0.021 nan 8.300 nan 0.000 0.610 239 V N -1.217 118.739 119.914 0.069 0.000 2.876 239 V HA 0.581 4.700 4.120 -0.001 0.000 0.312 239 V C -0.808 175.306 176.094 0.033 0.000 1.085 239 V CA -1.000 61.330 62.300 0.051 0.000 0.945 239 V CB 1.756 33.604 31.823 0.042 0.000 1.017 239 V HN 0.138 nan 8.190 nan 0.000 0.428 240 Q N 1.526 121.335 119.800 0.015 0.000 2.271 240 Q HA 0.384 4.723 4.340 -0.001 0.000 0.258 240 Q C -0.674 175.331 176.000 0.007 0.000 0.936 240 Q CA -0.167 55.635 55.803 -0.002 0.000 0.909 240 Q CB 1.027 29.762 28.738 -0.005 0.000 1.253 240 Q HN 0.954 nan 8.270 nan 0.000 0.440 241 D N 1.996 122.396 120.400 -0.001 0.000 2.699 241 D HA -0.130 4.509 4.640 -0.001 0.000 0.239 241 D C -1.332 174.980 176.300 0.021 0.000 1.136 241 D CA 0.570 54.574 54.000 0.006 0.000 0.668 241 D CB -1.047 39.755 40.800 0.004 0.000 1.060 241 D HN 0.216 nan 8.370 nan 0.000 0.429 242 V N 1.232 121.181 119.914 0.058 0.000 2.313 242 V HA 0.323 4.442 4.120 -0.001 0.000 0.278 242 V C -1.800 174.347 176.094 0.088 0.000 1.017 242 V CA -1.297 61.006 62.300 0.005 0.000 0.823 242 V CB 1.739 33.514 31.823 -0.080 0.000 1.010 242 V HN -0.047 nan 8.190 nan 0.000 0.443 243 P HA 0.142 nan 4.420 nan 0.000 0.274 243 P C 1.004 178.270 177.300 -0.057 0.000 1.231 243 P CA -0.081 63.032 63.100 0.022 0.000 0.790 243 P CB 1.236 32.924 31.700 -0.019 0.000 0.951 244 V N 1.750 121.697 119.914 0.055 0.000 2.469 244 V HA -0.284 3.835 4.120 -0.001 0.000 0.251 244 V C 1.007 176.939 176.094 -0.271 0.000 1.064 244 V CA 2.381 64.601 62.300 -0.134 0.000 1.066 244 V CB -1.198 30.692 31.823 0.112 0.000 0.667 244 V HN 0.500 nan 8.190 nan 0.000 0.461 245 D N -0.489 119.825 120.400 -0.143 0.000 2.182 245 D HA -0.167 4.472 4.640 -0.001 0.000 0.201 245 D C 2.061 178.241 176.300 -0.199 0.000 0.986 245 D CA 1.452 55.381 54.000 -0.119 0.000 0.847 245 D CB -0.273 40.501 40.800 -0.044 0.000 0.942 245 D HN 0.426 nan 8.370 nan 0.000 0.467 246 V N 0.677 120.406 119.914 -0.308 0.000 2.358 246 V HA -0.182 3.937 4.120 -0.001 0.000 0.246 246 V C 2.324 178.063 176.094 -0.592 0.000 1.047 246 V CA 1.183 63.195 62.300 -0.480 0.000 1.035 246 V CB -0.440 30.940 31.823 -0.739 0.000 0.658 246 V HN 0.276 nan 8.190 nan 0.000 0.452 247 L N -0.534 120.262 121.223 -0.712 0.000 2.083 247 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 247 L C 2.700 179.214 176.870 -0.593 0.000 1.083 247 L CA 1.406 55.752 54.840 -0.823 0.000 0.752 247 L CB -0.765 40.464 42.059 -1.384 0.000 0.899 247 L HN 0.341 nan 8.230 nan 0.000 0.433 248 E N 0.159 120.078 120.200 -0.468 0.000 2.077 248 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 248 E C 1.740 178.237 176.600 -0.172 0.000 0.989 248 E CA 1.403 57.640 56.400 -0.272 0.000 0.800 248 E CB -0.264 29.362 29.700 -0.123 0.000 0.746 248 E HN 0.445 nan 8.360 nan 0.000 0.452 249 D N 1.056 121.405 120.400 -0.085 0.000 2.104 249 D HA -0.154 4.485 4.640 -0.001 0.000 0.194 249 D C 2.038 178.345 176.300 0.013 0.000 0.994 249 D CA 0.993 55.021 54.000 0.047 0.000 0.830 249 D CB -0.288 40.547 40.800 0.058 0.000 0.959 249 D HN 0.145 nan 8.370 nan 0.000 0.452 250 I N -0.021 120.484 120.570 -0.108 0.000 2.226 250 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 250 I C 2.731 178.794 176.117 -0.088 0.000 1.100 250 I CA 0.669 61.921 61.300 -0.080 0.000 1.374 250 I CB -0.292 37.590 38.000 -0.198 0.000 1.057 250 I HN 0.184 nan 8.210 nan 0.000 0.413 251 C N 0.134 119.329 119.300 -0.175 0.000 2.398 251 C HA -0.240 4.219 4.460 -0.001 0.000 0.276 251 C C 2.707 177.600 174.990 -0.162 0.000 1.222 251 C CA 1.288 60.177 59.018 -0.215 0.000 1.746 251 C CB -1.557 26.018 27.740 -0.275 0.000 2.039 251 C HN 0.511 nan 8.230 nan 0.000 0.470 252 H N -0.268 118.777 119.070 -0.042 0.000 2.387 252 H HA -0.148 4.407 4.556 -0.002 0.000 0.299 252 H C 2.423 177.753 175.328 0.003 0.000 1.090 252 H CA 1.439 57.477 56.048 -0.017 0.000 1.332 252 H CB -0.087 29.671 29.762 -0.008 0.000 1.386 252 H HN 0.603 nan 8.280 nan 0.000 0.516 253 Q N 0.039 119.913 119.800 0.124 0.000 2.167 253 Q HA -0.094 4.245 4.340 -0.001 0.000 0.202 253 Q C 2.145 178.193 176.000 0.081 0.000 0.970 253 Q CA 0.992 56.853 55.803 0.097 0.000 0.855 253 Q CB 0.184 28.979 28.738 0.096 0.000 0.911 253 Q HN 0.563 nan 8.270 nan 0.000 0.438 254 I N 0.434 121.035 120.570 0.052 0.000 2.233 254 I HA -0.266 3.903 4.170 -0.001 0.000 0.243 254 I C 2.105 178.315 176.117 0.155 0.000 1.093 254 I CA 1.000 62.344 61.300 0.075 0.000 1.380 254 I CB -0.212 37.778 38.000 -0.016 0.000 1.067 254 I HN 0.188 nan 8.210 nan 0.000 0.413 255 L N 0.458 121.728 121.223 0.079 0.000 2.191 255 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 255 L C 1.999 178.988 176.870 0.199 0.000 1.103 255 L CA 1.020 55.944 54.840 0.141 0.000 0.769 255 L CB -0.752 41.324 42.059 0.028 0.000 0.908 255 L HN 0.290 nan 8.230 nan 0.000 0.438 256 D N 0.337 120.821 120.400 0.141 0.000 2.190 256 D HA -0.184 4.455 4.640 -0.001 0.000 0.200 256 D C 2.304 178.661 176.300 0.094 0.000 0.992 256 D CA 1.141 55.204 54.000 0.105 0.000 0.854 256 D CB -0.157 40.688 40.800 0.075 0.000 0.936 256 D HN 0.314 nan 8.370 nan 0.000 0.462 257 L N -0.719 120.560 121.223 0.093 0.000 2.191 257 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 257 L C 1.810 178.629 176.870 -0.086 0.000 1.103 257 L CA 0.927 55.754 54.840 -0.021 0.000 0.769 257 L CB -0.292 41.706 42.059 -0.101 0.000 0.908 257 L HN 0.103 nan 8.230 nan 0.000 0.438 258 Y N -1.163 119.164 120.300 0.045 0.000 2.510 258 Y HA 0.100 4.649 4.550 -0.001 0.000 0.273 258 Y C 1.254 177.175 175.900 0.035 0.000 1.119 258 Y CA -0.225 57.904 58.100 0.048 0.000 1.286 258 Y CB 0.304 38.803 38.460 0.065 0.000 1.061 258 Y HN -0.050 nan 8.280 nan 0.000 0.542 259 S N 2.344 118.147 115.700 0.171 0.000 2.409 259 S HA 0.178 4.648 4.470 -0.001 0.000 0.308 259 S C -0.124 174.513 174.600 0.060 0.000 1.080 259 S CA -0.783 57.478 58.200 0.102 0.000 1.081 259 S CB 0.545 63.797 63.200 0.086 0.000 1.009 259 S HN 0.236 nan 8.310 nan 0.000 0.502 260 Q N 1.218 121.047 119.800 0.048 0.000 1.548 260 Q HA -0.221 4.118 4.340 -0.001 0.000 0.362 260 Q C 0.527 176.534 176.000 0.011 0.000 0.909 260 Q CA 1.740 57.558 55.803 0.025 0.000 0.779 260 Q CB -1.510 27.237 28.738 0.016 0.000 3.939 260 Q HN 0.959 nan 8.270 nan 0.000 0.634 261 G N 0.934 109.733 108.800 -0.001 0.000 3.418 261 G HA2 0.386 4.345 3.960 -0.001 0.000 0.325 261 G HA3 0.386 4.345 3.960 -0.001 0.000 0.325 261 G C 0.570 175.463 174.900 -0.012 0.000 1.556 261 G CA 0.511 45.601 45.100 -0.016 0.000 1.047 261 G HN 0.526 nan 8.290 nan 0.000 0.500 262 K N 1.548 121.946 120.400 -0.004 0.000 2.203 262 K HA -0.397 3.923 4.320 -0.001 0.000 0.206 262 K C 1.000 177.595 176.600 -0.008 0.000 0.722 262 K CA 2.634 58.924 56.287 0.004 0.000 1.026 262 K CB -0.370 32.138 32.500 0.013 0.000 0.713 262 K HN 0.525 nan 8.250 nan 0.000 0.773 263 Q N -0.283 119.506 119.800 -0.018 0.000 2.453 263 Q HA -0.221 4.118 4.340 -0.001 0.000 0.294 263 Q C -0.940 175.042 176.000 -0.030 0.000 1.295 263 Q CA 0.915 56.695 55.803 -0.038 0.000 0.853 263 Q CB -0.779 27.924 28.738 -0.058 0.000 1.193 263 Q HN 0.320 nan 8.270 nan 0.000 0.461 264 Q N 0.834 120.628 119.800 -0.011 0.000 2.508 264 Q HA 0.475 4.814 4.340 -0.001 0.000 0.247 264 Q C -1.147 174.855 176.000 0.004 0.000 1.047 264 Q CA -0.260 55.541 55.803 -0.002 0.000 0.783 264 Q CB 0.961 29.704 28.738 0.010 0.000 1.172 264 Q HN 0.321 nan 8.270 nan 0.000 0.515 265 M N 6.212 125.806 119.600 -0.010 0.000 2.105 265 M HA 0.433 4.912 4.480 -0.001 0.000 0.350 265 M C -2.226 174.076 176.300 0.003 0.000 1.308 265 M CA -1.899 53.396 55.300 -0.009 0.000 1.108 265 M CB 0.740 33.321 32.600 -0.032 0.000 1.622 265 M HN 0.310 nan 8.290 nan 0.000 0.468 266 P HA 0.081 nan 4.420 nan 0.000 0.269 266 P C -1.128 176.224 177.300 0.087 0.000 1.205 266 P CA 0.391 63.519 63.100 0.046 0.000 0.780 266 P CB 0.436 32.163 31.700 0.045 0.000 0.858 267 H N 0.000 119.046 119.070 -0.040 0.000 2.539 267 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 267 H CA 0.000 56.010 56.048 -0.064 0.000 1.023 267 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 267 H HN 0.000 nan 8.280 nan 0.000 0.496