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 1oe0_1_B DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDADLN 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.706 174.700 0.010 0.000 1.109 12 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 12 T CB 0.000 68.871 68.868 0.006 0.000 0.612 13 K N 1.121 121.530 120.400 0.015 0.000 2.203 13 K HA 0.566 4.885 4.320 -0.002 0.000 0.251 13 K C -0.826 175.833 176.600 0.100 0.000 0.944 13 K CA -1.058 55.261 56.287 0.054 0.000 0.829 13 K CB 1.710 34.250 32.500 0.068 0.000 1.125 13 K HN 0.634 nan 8.250 nan 0.000 0.430 14 Y N 1.635 121.943 120.300 0.014 0.000 2.702 14 Y HA 0.034 4.582 4.550 -0.002 0.000 0.336 14 Y C 0.934 176.871 175.900 0.061 0.000 1.235 14 Y CA 1.264 59.381 58.100 0.029 0.000 1.492 14 Y CB 0.291 38.768 38.460 0.029 0.000 1.308 14 Y HN 0.915 nan 8.280 nan 0.000 0.589 15 A N 3.330 125.779 122.820 -0.618 0.000 2.861 15 A HA -0.315 4.004 4.320 -0.002 0.000 0.261 15 A C 0.484 177.991 177.584 -0.129 0.000 1.351 15 A CA 1.003 52.780 52.037 -0.434 0.000 0.904 15 A CB -2.615 16.161 19.000 -0.373 0.000 1.076 15 A HN 0.820 nan 8.150 nan 0.000 0.729 16 E N 0.181 120.298 120.200 -0.138 0.000 2.415 16 E HA 0.409 4.758 4.350 -0.002 0.000 0.263 16 E C 1.243 177.700 176.600 -0.238 0.000 0.995 16 E CA 1.410 57.651 56.400 -0.264 0.000 0.915 16 E CB -0.023 29.568 29.700 -0.181 0.000 0.951 16 E HN 1.924 nan 8.360 nan 0.000 0.449 17 G N 3.964 112.570 108.800 -0.323 0.000 2.371 17 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.299 17 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.299 17 G C 0.486 175.337 174.900 -0.080 0.000 1.014 17 G CA 0.819 45.823 45.100 -0.160 0.000 1.097 17 G HN 0.691 nan 8.290 nan 0.000 0.512 18 T N -3.147 111.379 114.554 -0.048 0.000 3.080 18 T HA 0.306 4.654 4.350 -0.002 0.000 0.280 18 T C 0.381 175.088 174.700 0.012 0.000 0.926 18 T CA -0.129 61.954 62.100 -0.030 0.000 0.883 18 T CB 0.816 69.642 68.868 -0.071 0.000 1.194 18 T HN 0.322 nan 8.240 nan 0.000 0.541 19 Q N 2.638 122.471 119.800 0.055 0.000 2.293 19 Q HA 0.468 4.806 4.340 -0.002 0.000 0.261 19 Q C -2.421 173.629 176.000 0.084 0.000 0.960 19 Q CA -2.159 53.690 55.803 0.077 0.000 0.882 19 Q CB 2.095 30.901 28.738 0.113 0.000 1.275 19 Q HN 0.217 nan 8.270 nan 0.000 0.445 20 P HA 0.072 nan 4.420 nan 0.000 0.288 20 P C -0.236 177.152 177.300 0.147 0.000 1.291 20 P CA -0.498 62.673 63.100 0.118 0.000 0.766 20 P CB 0.395 32.163 31.700 0.112 0.000 1.242 21 F N 0.261 120.239 119.950 0.046 0.000 2.578 21 F HA 0.116 4.641 4.527 -0.002 0.000 0.381 21 F C 0.084 175.914 175.800 0.051 0.000 1.069 21 F CA 0.969 58.999 58.000 0.049 0.000 1.231 21 F CB -0.076 38.948 39.000 0.041 0.000 1.086 21 F HN 0.037 nan 8.300 nan 0.000 0.564 22 T N 6.236 120.588 114.554 -0.336 0.000 2.807 22 T HA 0.542 4.890 4.350 -0.002 0.000 0.279 22 T C -0.823 173.747 174.700 -0.216 0.000 0.993 22 T CA -0.612 61.394 62.100 -0.156 0.000 0.970 22 T CB 1.424 70.258 68.868 -0.056 0.000 0.950 22 T HN 0.312 nan 8.240 nan 0.000 0.441 23 V N 4.783 124.672 119.914 -0.041 0.000 2.459 23 V HA 0.519 4.638 4.120 -0.002 0.000 0.295 23 V C -0.341 175.773 176.094 0.033 0.000 1.029 23 V CA -0.889 61.413 62.300 0.004 0.000 0.874 23 V CB 1.520 33.391 31.823 0.079 0.000 0.985 23 V HN 0.715 nan 8.190 nan 0.000 0.438 24 L N 5.308 126.568 121.223 0.063 0.000 2.313 24 L HA 0.565 4.904 4.340 -0.002 0.000 0.283 24 L C -0.777 176.153 176.870 0.099 0.000 1.013 24 L CA -0.653 54.254 54.840 0.112 0.000 0.816 24 L CB 1.737 43.918 42.059 0.204 0.000 1.236 24 L HN 0.392 nan 8.230 nan 0.000 0.419 25 I N 3.293 123.922 120.570 0.100 0.000 2.297 25 I HA 0.348 4.516 4.170 -0.002 0.000 0.291 25 I C 0.228 176.433 176.117 0.146 0.000 1.033 25 I CA -0.217 61.136 61.300 0.089 0.000 1.253 25 I CB 0.952 39.006 38.000 0.090 0.000 1.396 25 I HN 0.588 nan 8.210 nan 0.000 0.476 26 E N 3.873 124.171 120.200 0.164 0.000 2.281 26 E HA 0.872 5.221 4.350 -0.002 0.000 0.262 26 E C -0.065 176.719 176.600 0.307 0.000 0.933 26 E CA -0.719 55.844 56.400 0.272 0.000 0.809 26 E CB 3.067 32.920 29.700 0.255 0.000 1.242 26 E HN 0.784 nan 8.360 nan 0.000 0.418 27 G N 1.203 110.209 108.800 0.343 0.000 2.340 27 G HA2 0.008 3.967 3.960 -0.002 0.000 0.300 27 G HA3 0.008 3.967 3.960 -0.002 0.000 0.300 27 G C -0.799 174.073 174.900 -0.047 0.000 1.488 27 G CA -0.951 44.275 45.100 0.210 0.000 0.878 27 G HN 0.319 nan 8.290 nan 0.000 0.618 28 N N -0.649 117.915 118.700 -0.226 0.000 2.297 28 N HA 0.167 4.906 4.740 -0.002 0.000 0.232 28 N C 1.000 176.563 175.510 0.088 0.000 1.311 28 N CA -0.266 52.671 53.050 -0.188 0.000 0.897 28 N CB 0.230 38.677 38.487 -0.066 0.000 1.137 28 N HN 0.470 nan 8.380 nan 0.000 0.449 29 I N 0.686 121.374 120.570 0.197 0.000 2.752 29 I HA -0.024 4.145 4.170 -0.002 0.000 0.289 29 I C 1.593 177.797 176.117 0.146 0.000 1.197 29 I CA 0.725 62.169 61.300 0.240 0.000 1.432 29 I CB -0.135 38.050 38.000 0.308 0.000 1.359 29 I HN 0.779 nan 8.210 nan 0.000 0.571 30 G N 4.032 112.905 108.800 0.121 0.000 2.153 30 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.252 30 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.252 30 G C 0.912 175.848 174.900 0.060 0.000 0.994 30 G CA 0.622 45.767 45.100 0.075 0.000 0.698 30 G HN 0.794 nan 8.290 nan 0.000 0.521 31 S N -0.811 114.927 115.700 0.064 0.000 2.522 31 S HA 0.396 4.865 4.470 -0.002 0.000 0.227 31 S C 2.007 176.629 174.600 0.036 0.000 0.986 31 S CA 1.199 59.422 58.200 0.038 0.000 0.929 31 S CB 0.225 63.443 63.200 0.031 0.000 0.769 31 S HN 2.344 nan 8.310 nan 0.000 0.529 32 G N 1.335 110.167 108.800 0.054 0.000 2.167 32 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.194 32 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.194 32 G C 0.532 175.482 174.900 0.085 0.000 1.027 32 G CA 0.169 45.305 45.100 0.059 0.000 0.717 32 G HN 0.472 nan 8.290 nan 0.000 0.501 33 K N -0.535 119.918 120.400 0.087 0.000 2.057 33 K HA -0.056 4.263 4.320 -0.002 0.000 0.207 33 K C 2.559 179.234 176.600 0.125 0.000 1.049 33 K CA 1.836 58.189 56.287 0.110 0.000 0.931 33 K CB -0.192 32.375 32.500 0.111 0.000 0.714 33 K HN 0.353 nan 8.250 nan 0.000 0.440 34 T N 0.610 115.210 114.554 0.077 0.000 2.812 34 T HA -0.095 4.254 4.350 -0.002 0.000 0.264 34 T C 1.941 176.656 174.700 0.026 0.000 1.042 34 T CA 1.572 63.699 62.100 0.045 0.000 1.140 34 T CB -0.309 68.570 68.868 0.017 0.000 0.870 34 T HN 0.239 nan 8.240 nan 0.000 0.445 35 T N 1.096 115.659 114.554 0.015 0.000 2.720 35 T HA -0.144 4.205 4.350 -0.002 0.000 0.268 35 T C 1.618 176.200 174.700 -0.196 0.000 1.037 35 T CA 1.354 63.420 62.100 -0.057 0.000 1.144 35 T CB -0.524 68.335 68.868 -0.017 0.000 0.864 35 T HN 0.471 nan 8.240 nan 0.000 0.444 36 Y N 1.228 121.425 120.300 -0.172 0.000 2.224 36 Y HA -0.017 4.532 4.550 -0.002 0.000 0.289 36 Y C 1.999 177.902 175.900 0.005 0.000 1.146 36 Y CA 1.047 59.059 58.100 -0.146 0.000 1.182 36 Y CB -0.369 38.113 38.460 0.036 0.000 0.983 36 Y HN 0.130 nan 8.280 nan 0.000 0.524 37 L N 0.163 121.462 121.223 0.127 0.000 2.217 37 L HA -0.195 4.144 4.340 -0.002 0.000 0.211 37 L C 1.671 178.626 176.870 0.141 0.000 1.107 37 L CA 0.763 55.692 54.840 0.148 0.000 0.783 37 L CB -0.450 41.660 42.059 0.086 0.000 0.919 37 L HN 0.238 nan 8.230 nan 0.000 0.442 38 N N -0.632 118.066 118.700 -0.003 0.000 2.520 38 N HA -0.157 4.582 4.740 -0.002 0.000 0.185 38 N C 1.424 176.975 175.510 0.068 0.000 1.068 38 N CA 0.931 53.988 53.050 0.011 0.000 0.911 38 N CB -0.260 38.211 38.487 -0.026 0.000 0.961 38 N HN 0.563 nan 8.380 nan 0.000 0.446 39 H N -1.692 117.368 119.070 -0.017 0.000 2.502 39 H HA 0.061 4.616 4.556 -0.002 0.000 0.283 39 H C 0.580 175.718 175.328 -0.316 0.000 1.015 39 H CA 0.405 56.323 56.048 -0.216 0.000 1.298 39 H CB 0.140 29.670 29.762 -0.388 0.000 1.411 39 H HN 0.162 nan 8.280 nan 0.000 0.556 40 F N 0.374 120.318 119.950 -0.010 0.000 2.727 40 F HA 0.089 4.615 4.527 -0.002 0.000 0.302 40 F C 1.969 177.720 175.800 -0.080 0.000 1.097 40 F CA -0.002 58.018 58.000 0.032 0.000 1.330 40 F CB 0.079 39.155 39.000 0.126 0.000 1.084 40 F HN 0.126 nan 8.300 nan 0.000 0.578 41 E N 1.813 122.040 120.200 0.044 0.000 2.114 41 E HA -0.274 4.075 4.350 -0.002 0.000 0.199 41 E C 2.066 178.605 176.600 -0.101 0.000 1.008 41 E CA 1.904 58.296 56.400 -0.014 0.000 0.810 41 E CB 0.026 29.712 29.700 -0.023 0.000 0.739 41 E HN 0.494 nan 8.360 nan 0.000 0.456 42 K N -0.644 119.577 120.400 -0.299 0.000 2.365 42 K HA -0.134 4.185 4.320 -0.002 0.000 0.199 42 K C 0.814 177.271 176.600 -0.238 0.000 1.045 42 K CA 1.075 57.164 56.287 -0.330 0.000 0.962 42 K CB -0.131 32.093 32.500 -0.458 0.000 0.759 42 K HN 0.328 nan 8.250 nan 0.000 0.469 43 Y N 1.029 121.363 120.300 0.056 0.000 2.532 43 Y HA 0.209 4.758 4.550 -0.002 0.000 0.283 43 Y C 1.827 177.770 175.900 0.072 0.000 1.181 43 Y CA -0.850 57.289 58.100 0.065 0.000 1.256 43 Y CB 0.337 38.853 38.460 0.094 0.000 1.112 43 Y HN -0.103 nan 8.280 nan 0.000 0.521 44 K N 1.574 122.055 120.400 0.136 0.000 2.144 44 K HA -0.240 4.079 4.320 -0.002 0.000 0.209 44 K C 0.364 177.019 176.600 0.092 0.000 1.047 44 K CA 1.550 57.895 56.287 0.096 0.000 0.927 44 K CB -0.366 32.163 32.500 0.047 0.000 0.716 44 K HN 0.574 nan 8.250 nan 0.000 0.454 45 N N 0.280 119.036 118.700 0.093 0.000 2.362 45 N HA -0.014 4.725 4.740 -0.002 0.000 0.204 45 N C 0.011 175.570 175.510 0.080 0.000 1.166 45 N CA -0.064 53.031 53.050 0.074 0.000 0.831 45 N CB 0.405 38.927 38.487 0.059 0.000 1.008 45 N HN 0.173 nan 8.380 nan 0.000 0.472 46 D N -0.117 120.347 120.400 0.107 0.000 2.401 46 D HA 0.212 4.851 4.640 -0.002 0.000 0.269 46 D C -0.008 176.351 176.300 0.097 0.000 1.117 46 D CA 0.286 54.340 54.000 0.091 0.000 0.829 46 D CB 1.788 42.641 40.800 0.088 0.000 1.350 46 D HN 0.110 nan 8.370 nan 0.000 0.529 47 I N 1.222 121.866 120.570 0.124 0.000 2.499 47 I HA 0.207 4.376 4.170 -0.002 0.000 0.288 47 I C -0.326 175.843 176.117 0.088 0.000 1.048 47 I CA -0.804 60.567 61.300 0.118 0.000 1.062 47 I CB 2.974 41.078 38.000 0.173 0.000 1.238 47 I HN -0.096 nan 8.210 nan 0.000 0.426 48 C N 7.935 127.273 119.300 0.063 0.000 2.555 48 C HA 0.439 4.898 4.460 -0.002 0.000 0.385 48 C C 0.111 175.115 174.990 0.024 0.000 1.296 48 C CA -0.314 58.728 59.018 0.040 0.000 1.757 48 C CB -1.176 26.584 27.740 0.033 0.000 2.445 48 C HN 0.575 nan 8.230 nan 0.000 0.571 49 L N 7.592 128.827 121.223 0.019 0.000 2.276 49 L HA 0.464 4.803 4.340 -0.002 0.000 0.286 49 L C -0.344 176.516 176.870 -0.016 0.000 1.024 49 L CA -0.219 54.621 54.840 -0.001 0.000 0.826 49 L CB 0.971 43.042 42.059 0.020 0.000 1.211 49 L HN 0.531 nan 8.230 nan 0.000 0.422 50 L N 4.281 125.484 121.223 -0.034 0.000 2.313 50 L HA 0.450 4.789 4.340 -0.002 0.000 0.273 50 L C 0.291 177.125 176.870 -0.060 0.000 1.028 50 L CA -0.255 54.554 54.840 -0.053 0.000 0.871 50 L CB 1.286 43.304 42.059 -0.070 0.000 1.242 50 L HN 0.627 nan 8.230 nan 0.000 0.434 51 T N -1.968 112.551 114.554 -0.059 0.000 2.940 51 T HA 0.448 4.797 4.350 -0.002 0.000 0.288 51 T C 0.154 174.793 174.700 -0.101 0.000 1.045 51 T CA -0.696 61.368 62.100 -0.060 0.000 1.018 51 T CB 1.914 70.763 68.868 -0.031 0.000 1.151 51 T HN 0.410 nan 8.240 nan 0.000 0.529 52 E N 0.983 121.121 120.200 -0.104 0.000 2.197 52 E HA -0.121 4.228 4.350 -0.002 0.000 0.184 52 E C -2.066 174.358 176.600 -0.293 0.000 1.439 52 E CA 0.346 56.651 56.400 -0.159 0.000 0.688 52 E CB -1.251 28.382 29.700 -0.113 0.000 1.090 52 E HN 0.582 nan 8.360 nan 0.000 0.341 53 P HA -0.120 nan 4.420 nan 0.000 0.222 53 P C 1.265 177.763 177.300 -1.336 0.000 1.147 53 P CA 0.981 63.657 63.100 -0.706 0.000 0.790 53 P CB 0.220 31.570 31.700 -0.583 0.000 0.780 54 V N 0.140 119.366 119.914 -1.146 0.000 2.453 54 V HA -0.247 3.872 4.120 -0.002 0.000 0.252 54 V C 2.298 178.124 176.094 -0.447 0.000 1.068 54 V CA 1.700 63.477 62.300 -0.871 0.000 1.070 54 V CB -1.178 30.499 31.823 -0.245 0.000 0.664 54 V HN 0.135 nan 8.190 nan 0.000 0.461 55 E N 0.861 120.852 120.200 -0.347 0.000 2.118 55 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 55 E C 2.202 178.728 176.600 -0.123 0.000 0.992 55 E CA 1.325 57.623 56.400 -0.170 0.000 0.804 55 E CB -0.268 29.350 29.700 -0.136 0.000 0.741 55 E HN 0.678 nan 8.360 nan 0.000 0.458 56 K N -0.379 119.889 120.400 -0.220 0.000 2.097 56 K HA -0.103 4.216 4.320 -0.002 0.000 0.205 56 K C 2.007 178.761 176.600 0.258 0.000 1.050 56 K CA 1.070 57.354 56.287 -0.004 0.000 0.938 56 K CB -0.128 32.365 32.500 -0.012 0.000 0.718 56 K HN 0.173 nan 8.250 nan 0.000 0.442 57 W N 1.436 122.857 121.300 0.201 0.000 2.519 57 W HA 0.014 4.672 4.660 -0.003 0.000 0.266 57 W C 1.489 178.111 176.519 0.171 0.000 1.253 57 W CA 0.368 57.875 57.345 0.271 0.000 1.274 57 W CB -0.569 29.098 29.460 0.344 0.000 1.114 57 W HN 0.065 nan 8.180 nan 0.000 0.596 58 R N 0.024 120.680 120.500 0.260 0.000 2.275 58 R HA -0.026 4.313 4.340 -0.002 0.000 0.199 58 R C 0.229 176.569 176.300 0.067 0.000 0.989 58 R CA 0.478 56.661 56.100 0.137 0.000 1.016 58 R CB -0.229 30.120 30.300 0.082 0.000 0.918 58 R HN -0.109 nan 8.270 nan 0.000 0.473 59 N N 0.054 118.796 118.700 0.070 0.000 2.701 59 N HA 0.058 4.797 4.740 -0.002 0.000 0.258 59 N C -1.821 173.703 175.510 0.023 0.000 1.262 59 N CA -0.262 52.802 53.050 0.025 0.000 0.780 59 N CB 1.484 39.979 38.487 0.013 0.000 1.380 59 N HN -0.239 nan 8.380 nan 0.000 0.548 60 V N 3.794 123.689 119.914 -0.031 0.000 2.259 60 V HA 0.383 4.502 4.120 -0.002 0.000 0.267 60 V C 0.173 176.227 176.094 -0.067 0.000 1.051 60 V CA -0.800 61.445 62.300 -0.091 0.000 0.830 60 V CB 0.296 31.930 31.823 -0.315 0.000 1.080 60 V HN 0.739 nan 8.190 nan 0.000 0.467 61 N N 4.259 122.944 118.700 -0.025 0.000 2.727 61 N HA -0.233 4.505 4.740 -0.002 0.000 0.249 61 N C 1.247 176.743 175.510 -0.025 0.000 1.048 61 N CA 1.337 54.376 53.050 -0.018 0.000 0.714 61 N CB -1.029 37.446 38.487 -0.019 0.000 0.959 61 N HN 1.318 nan 8.380 nan 0.000 0.544 62 G N -2.844 105.941 108.800 -0.025 0.000 2.268 62 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.240 62 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.240 62 G C 0.052 174.924 174.900 -0.046 0.000 1.010 62 G CA 0.234 45.317 45.100 -0.029 0.000 0.618 62 G HN 0.461 nan 8.290 nan 0.000 0.516 63 V N 1.899 121.775 119.914 -0.062 0.000 2.498 63 V HA 0.478 4.597 4.120 -0.002 0.000 0.279 63 V C 0.398 176.434 176.094 -0.096 0.000 1.048 63 V CA -0.600 61.642 62.300 -0.097 0.000 0.967 63 V CB 1.681 33.436 31.823 -0.114 0.000 0.988 63 V HN 0.366 nan 8.190 nan 0.000 0.473 64 N N 4.556 123.184 118.700 -0.120 0.000 2.767 64 N HA 0.260 4.999 4.740 -0.002 0.000 0.238 64 N C 0.840 176.270 175.510 -0.132 0.000 1.083 64 N CA -0.093 52.908 53.050 -0.082 0.000 0.964 64 N CB 0.756 39.199 38.487 -0.073 0.000 1.252 64 N HN 0.683 nan 8.380 nan 0.000 0.512 65 L N 1.781 122.973 121.223 -0.051 0.000 2.079 65 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 65 L C 2.018 178.843 176.870 -0.075 0.000 1.081 65 L CA 0.781 55.615 54.840 -0.010 0.000 0.752 65 L CB -0.214 41.989 42.059 0.241 0.000 0.896 65 L HN 0.423 nan 8.230 nan 0.000 0.433 66 L N 0.274 121.501 121.223 0.006 0.000 2.012 66 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 66 L C 2.475 179.208 176.870 -0.229 0.000 1.073 66 L CA 1.951 56.646 54.840 -0.242 0.000 0.748 66 L CB -0.529 41.601 42.059 0.118 0.000 0.891 66 L HN 0.278 nan 8.230 nan 0.000 0.431 67 E N -0.657 119.484 120.200 -0.097 0.000 2.047 67 E HA -0.225 4.124 4.350 -0.002 0.000 0.191 67 E C 2.276 178.777 176.600 -0.166 0.000 0.987 67 E CA 1.453 57.813 56.400 -0.067 0.000 0.799 67 E CB -0.269 29.386 29.700 -0.075 0.000 0.752 67 E HN 0.574 nan 8.360 nan 0.000 0.449 68 L N 0.738 121.762 121.223 -0.331 0.000 2.081 68 L HA -0.228 4.111 4.340 -0.002 0.000 0.212 68 L C 2.860 179.550 176.870 -0.300 0.000 1.080 68 L CA 1.164 55.683 54.840 -0.534 0.000 0.754 68 L CB -0.483 40.857 42.059 -1.199 0.000 0.893 68 L HN 0.421 nan 8.230 nan 0.000 0.433 69 M N -0.845 118.583 119.600 -0.287 0.000 2.086 69 M HA -0.259 4.220 4.480 -0.002 0.000 0.261 69 M C 2.298 178.459 176.300 -0.231 0.000 1.067 69 M CA 2.044 57.189 55.300 -0.259 0.000 1.116 69 M CB -0.564 31.598 32.600 -0.729 0.000 1.348 69 M HN 0.179 nan 8.290 nan 0.000 0.407 70 Y N 0.360 120.545 120.300 -0.191 0.000 2.293 70 Y HA -0.177 4.371 4.550 -0.003 0.000 0.291 70 Y C 2.435 178.280 175.900 -0.091 0.000 1.137 70 Y CA 1.171 59.186 58.100 -0.141 0.000 1.202 70 Y CB -0.059 38.316 38.460 -0.142 0.000 0.990 70 Y HN 0.277 nan 8.280 nan 0.000 0.537 71 K N -0.835 119.603 120.400 0.064 0.000 2.167 71 K HA -0.107 4.212 4.320 -0.002 0.000 0.203 71 K C 0.029 176.665 176.600 0.059 0.000 1.052 71 K CA 1.239 57.547 56.287 0.036 0.000 0.956 71 K CB 0.197 32.690 32.500 -0.010 0.000 0.735 71 K HN 0.010 nan 8.250 nan 0.000 0.451 72 D N -0.737 119.721 120.400 0.096 0.000 2.621 72 D HA 0.164 4.803 4.640 -0.002 0.000 0.274 72 D C -2.351 174.061 176.300 0.186 0.000 1.215 72 D CA -2.050 52.046 54.000 0.161 0.000 0.810 72 D CB 1.087 42.041 40.800 0.257 0.000 1.248 72 D HN -0.220 nan 8.370 nan 0.000 0.517 73 P HA -0.179 nan 4.420 nan 0.000 0.215 73 P C 1.382 178.729 177.300 0.078 0.000 1.157 73 P CA 1.102 64.248 63.100 0.077 0.000 0.874 73 P CB 0.335 32.062 31.700 0.045 0.000 0.790 74 K N -0.278 120.159 120.400 0.060 0.000 2.218 74 K HA -0.188 4.131 4.320 -0.002 0.000 0.205 74 K C 1.975 178.572 176.600 -0.004 0.000 1.046 74 K CA 1.314 57.621 56.287 0.032 0.000 0.933 74 K CB -0.242 32.273 32.500 0.026 0.000 0.728 74 K HN 0.269 nan 8.250 nan 0.000 0.454 75 K N -1.218 119.175 120.400 -0.013 0.000 2.350 75 K HA -0.013 4.306 4.320 -0.002 0.000 0.196 75 K C 1.219 177.618 176.600 -0.335 0.000 1.084 75 K CA 0.115 56.294 56.287 -0.180 0.000 0.967 75 K CB 0.252 32.626 32.500 -0.210 0.000 0.950 75 K HN 0.039 nan 8.250 nan 0.000 0.512 76 W N 0.253 121.551 121.300 -0.004 0.000 3.107 76 W HA 0.335 4.994 4.660 -0.001 0.000 0.293 76 W C 1.751 178.287 176.519 0.028 0.000 1.239 76 W CA 0.140 57.484 57.345 -0.000 0.000 1.653 76 W CB 0.538 29.980 29.460 -0.029 0.000 1.068 76 W HN 0.104 nan 8.180 nan 0.000 0.615 77 A N 0.455 123.385 122.820 0.184 0.000 1.933 77 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 77 A C 2.027 179.718 177.584 0.177 0.000 1.175 77 A CA 1.580 53.722 52.037 0.175 0.000 0.628 77 A CB -0.561 18.513 19.000 0.124 0.000 0.814 77 A HN 0.213 nan 8.150 nan 0.000 0.444 78 M N -0.002 119.653 119.600 0.092 0.000 2.077 78 M HA -0.052 4.427 4.480 -0.002 0.000 0.261 78 M C -0.822 175.491 176.300 0.022 0.000 1.070 78 M CA 1.871 57.195 55.300 0.041 0.000 1.125 78 M CB -1.432 31.166 32.600 -0.003 0.000 1.339 78 M HN 0.221 nan 8.290 nan 0.000 0.409 79 P HA -0.183 nan 4.420 nan 0.000 0.218 79 P C 1.678 179.043 177.300 0.107 0.000 1.149 79 P CA 1.285 64.411 63.100 0.043 0.000 0.817 79 P CB -0.558 31.171 31.700 0.048 0.000 0.785 80 F N 1.684 121.665 119.950 0.051 0.000 2.075 80 F HA -0.162 4.364 4.527 -0.003 0.000 0.297 80 F C 2.331 178.052 175.800 -0.131 0.000 1.113 80 F CA 1.700 59.691 58.000 -0.015 0.000 1.218 80 F CB -0.938 38.041 39.000 -0.035 0.000 0.984 80 F HN -0.217 nan 8.300 nan 0.000 0.472 81 Q N -0.167 119.500 119.800 -0.221 0.000 2.170 81 Q HA -0.174 4.165 4.340 -0.002 0.000 0.203 81 Q C 2.556 178.340 176.000 -0.361 0.000 0.976 81 Q CA 1.488 57.077 55.803 -0.356 0.000 0.858 81 Q CB -0.948 27.751 28.738 -0.066 0.000 0.907 81 Q HN 0.485 nan 8.270 nan 0.000 0.433 82 S N -0.348 115.193 115.700 -0.265 0.000 2.402 82 S HA -0.158 4.311 4.470 -0.002 0.000 0.229 82 S C 1.775 176.184 174.600 -0.318 0.000 1.021 82 S CA 0.694 58.702 58.200 -0.321 0.000 0.974 82 S CB -0.156 62.886 63.200 -0.265 0.000 0.800 82 S HN 0.450 nan 8.310 nan 0.000 0.484 83 Y N 1.486 121.545 120.300 -0.402 0.000 2.337 83 Y HA 0.097 4.647 4.550 0.000 0.000 0.293 83 Y C 2.157 177.772 175.900 -0.474 0.000 1.123 83 Y CA 0.930 58.814 58.100 -0.360 0.000 1.201 83 Y CB -0.413 37.892 38.460 -0.259 0.000 1.011 83 Y HN 0.106 nan 8.280 nan 0.000 0.545 84 V N -0.602 118.817 119.914 -0.825 0.000 2.295 84 V HA -0.321 3.798 4.120 -0.002 0.000 0.246 84 V C 2.253 178.040 176.094 -0.512 0.000 1.049 84 V CA 2.478 64.165 62.300 -1.021 0.000 1.024 84 V CB -1.023 29.988 31.823 -1.353 0.000 0.648 84 V HN 0.425 nan 8.190 nan 0.000 0.447 85 T N 0.516 114.820 114.554 -0.417 0.000 2.684 85 T HA -0.234 4.115 4.350 -0.002 0.000 0.267 85 T C 1.877 176.417 174.700 -0.267 0.000 1.036 85 T CA 2.066 64.012 62.100 -0.257 0.000 1.148 85 T CB -0.388 68.294 68.868 -0.310 0.000 0.863 85 T HN 0.322 nan 8.240 nan 0.000 0.436 86 L N 1.637 122.640 121.223 -0.367 0.000 1.994 86 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 86 L C 2.751 179.448 176.870 -0.287 0.000 1.071 86 L CA 2.501 57.139 54.840 -0.336 0.000 0.745 86 L CB -1.342 40.488 42.059 -0.381 0.000 0.892 86 L HN 0.453 nan 8.230 nan 0.000 0.431 87 T N -3.758 110.570 114.554 -0.375 0.000 2.867 87 T HA -0.172 4.177 4.350 -0.002 0.000 0.268 87 T C 1.876 176.506 174.700 -0.116 0.000 1.057 87 T CA 1.354 63.315 62.100 -0.232 0.000 1.136 87 T CB -0.373 68.406 68.868 -0.149 0.000 0.874 87 T HN 0.219 nan 8.240 nan 0.000 0.466 88 M N 0.549 120.089 119.600 -0.099 0.000 2.099 88 M HA 0.186 4.665 4.480 -0.002 0.000 0.262 88 M C 2.305 178.565 176.300 -0.067 0.000 1.067 88 M CA 0.928 56.163 55.300 -0.109 0.000 1.124 88 M CB -1.448 31.115 32.600 -0.062 0.000 1.353 88 M HN 0.301 nan 8.290 nan 0.000 0.410 89 L N 0.830 122.053 121.223 -0.000 0.000 2.079 89 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 89 L C 2.365 179.267 176.870 0.053 0.000 1.081 89 L CA 1.896 56.773 54.840 0.063 0.000 0.752 89 L CB -0.734 41.319 42.059 -0.009 0.000 0.896 89 L HN 0.399 nan 8.230 nan 0.000 0.433 90 Q N -1.774 118.017 119.800 -0.015 0.000 2.119 90 Q HA -0.151 4.188 4.340 -0.002 0.000 0.201 90 Q C 2.237 178.237 176.000 -0.000 0.000 0.972 90 Q CA 1.699 57.504 55.803 0.003 0.000 0.847 90 Q CB -0.131 28.584 28.738 -0.039 0.000 0.903 90 Q HN 0.478 nan 8.270 nan 0.000 0.433 91 S N -0.276 115.385 115.700 -0.065 0.000 2.371 91 S HA -0.109 4.360 4.470 -0.002 0.000 0.224 91 S C 1.675 176.228 174.600 -0.078 0.000 1.029 91 S CA 0.632 58.770 58.200 -0.102 0.000 0.978 91 S CB -0.199 62.888 63.200 -0.188 0.000 0.833 91 S HN 0.421 nan 8.310 nan 0.000 0.466 92 H N 1.386 120.437 119.070 -0.031 0.000 2.352 92 H HA -0.058 4.497 4.556 -0.002 0.000 0.299 92 H C 2.408 177.723 175.328 -0.022 0.000 1.097 92 H CA 1.874 57.898 56.048 -0.041 0.000 1.311 92 H CB -0.649 29.065 29.762 -0.080 0.000 1.377 92 H HN 0.547 nan 8.280 nan 0.000 0.504 93 T N -1.793 112.842 114.554 0.135 0.000 3.122 93 T HA 0.464 4.813 4.350 -0.002 0.000 0.250 93 T C 0.860 175.589 174.700 0.048 0.000 1.067 93 T CA 0.110 62.260 62.100 0.082 0.000 0.966 93 T CB -0.146 68.829 68.868 0.178 0.000 1.002 93 T HN 0.335 nan 8.240 nan 0.000 0.542 94 A N 3.019 125.867 122.820 0.046 0.000 2.488 94 A HA 0.525 4.844 4.320 -0.002 0.000 0.249 94 A C -2.377 175.217 177.584 0.016 0.000 1.083 94 A CA -1.235 50.821 52.037 0.032 0.000 0.768 94 A CB -0.180 18.828 19.000 0.015 0.000 1.017 94 A HN 0.308 nan 8.150 nan 0.000 0.496 95 P HA 0.392 nan 4.420 nan 0.000 0.271 95 P C -0.168 177.140 177.300 0.013 0.000 1.216 95 P CA 0.200 63.303 63.100 0.005 0.000 0.776 95 P CB 1.133 32.838 31.700 0.007 0.000 0.881 96 T N 1.366 115.930 114.554 0.015 0.000 2.886 96 T HA 0.241 4.590 4.350 -0.002 0.000 0.330 96 T C 0.448 175.163 174.700 0.024 0.000 1.488 96 T CA -0.563 61.550 62.100 0.022 0.000 1.054 96 T CB 0.689 69.573 68.868 0.027 0.000 1.348 96 T HN 0.165 nan 8.240 nan 0.000 0.489 97 N N 1.336 120.051 118.700 0.026 0.000 2.387 97 N HA 0.113 4.852 4.740 -0.002 0.000 0.176 97 N C 0.233 175.764 175.510 0.034 0.000 1.022 97 N CA 0.410 53.476 53.050 0.027 0.000 0.883 97 N CB 0.074 38.575 38.487 0.023 0.000 1.019 97 N HN 0.556 nan 8.380 nan 0.000 0.435 98 K N 1.417 121.840 120.400 0.039 0.000 2.552 98 K HA -0.090 4.228 4.320 -0.002 0.000 0.276 98 K C 0.986 177.619 176.600 0.055 0.000 0.960 98 K CA 0.655 56.970 56.287 0.047 0.000 0.961 98 K CB 0.671 33.203 32.500 0.054 0.000 0.902 98 K HN 0.097 nan 8.250 nan 0.000 0.515 99 K N 0.622 121.057 120.400 0.057 0.000 2.400 99 K HA 0.025 4.344 4.320 -0.002 0.000 0.194 99 K C 0.022 176.684 176.600 0.102 0.000 1.033 99 K CA 0.215 56.542 56.287 0.067 0.000 1.021 99 K CB 0.092 32.618 32.500 0.043 0.000 0.808 99 K HN 0.248 nan 8.250 nan 0.000 0.505 100 L N 0.656 121.941 121.223 0.104 0.000 2.401 100 L HA 0.380 4.719 4.340 -0.002 0.000 0.266 100 L C -1.678 175.259 176.870 0.112 0.000 0.991 100 L CA -0.557 54.370 54.840 0.145 0.000 0.818 100 L CB 1.913 44.052 42.059 0.134 0.000 1.321 100 L HN -0.232 nan 8.230 nan 0.000 0.413 101 K N 5.065 125.533 120.400 0.114 0.000 2.471 101 K HA 0.684 5.002 4.320 -0.002 0.000 0.252 101 K C -1.799 174.820 176.600 0.031 0.000 0.938 101 K CA -0.463 55.860 56.287 0.059 0.000 0.796 101 K CB 1.301 33.832 32.500 0.052 0.000 1.161 101 K HN 0.666 nan 8.250 nan 0.000 0.425 102 I N 4.936 125.497 120.570 -0.015 0.000 2.436 102 I HA 0.392 4.561 4.170 -0.002 0.000 0.289 102 I C -0.507 175.580 176.117 -0.050 0.000 1.010 102 I CA -0.794 60.470 61.300 -0.060 0.000 1.098 102 I CB 1.975 39.853 38.000 -0.203 0.000 1.266 102 I HN 0.497 nan 8.210 nan 0.000 0.434 103 M N 4.556 124.140 119.600 -0.025 0.000 2.535 103 M HA 0.379 4.858 4.480 -0.002 0.000 0.314 103 M C -0.490 175.814 176.300 0.006 0.000 1.153 103 M CA -0.610 54.672 55.300 -0.031 0.000 0.924 103 M CB 2.629 35.191 32.600 -0.064 0.000 1.710 103 M HN 0.487 nan 8.290 nan 0.000 0.451 104 E N 3.197 123.396 120.200 -0.002 0.000 2.167 104 E HA 0.322 4.671 4.350 -0.002 0.000 0.284 104 E C -0.668 175.971 176.600 0.065 0.000 1.016 104 E CA -0.296 56.129 56.400 0.040 0.000 0.817 104 E CB 0.602 30.313 29.700 0.018 0.000 1.080 104 E HN 0.465 nan 8.360 nan 0.000 0.397 105 R N 0.896 121.480 120.500 0.140 0.000 3.967 105 R HA -0.161 4.178 4.340 -0.002 0.000 0.450 105 R C -1.019 175.374 176.300 0.156 0.000 0.241 105 R CA 0.901 57.119 56.100 0.197 0.000 1.421 105 R CB -1.837 28.584 30.300 0.203 0.000 1.115 105 R HN 0.932 nan 8.270 nan 0.000 0.508 106 S N -1.857 113.951 115.700 0.180 0.000 2.636 106 S HA 0.446 4.915 4.470 -0.002 0.000 0.266 106 S C 0.704 175.339 174.600 0.058 0.000 1.147 106 S CA -0.372 57.937 58.200 0.181 0.000 0.815 106 S CB 1.166 64.608 63.200 0.404 0.000 1.119 106 S HN 0.727 nan 8.310 nan 0.000 0.470 107 I N 0.265 120.821 120.570 -0.023 0.000 2.493 107 I HA -0.019 4.150 4.170 -0.002 0.000 0.254 107 I C 1.393 177.150 176.117 -0.600 0.000 1.160 107 I CA 1.242 62.349 61.300 -0.323 0.000 1.445 107 I CB -0.243 37.511 38.000 -0.409 0.000 1.086 107 I HN 0.685 nan 8.210 nan 0.000 0.433 108 F N 0.700 120.479 119.950 -0.286 0.000 2.206 108 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 108 F C 2.855 178.117 175.800 -0.896 0.000 1.090 108 F CA 1.228 58.810 58.000 -0.697 0.000 1.323 108 F CB -0.711 38.086 39.000 -0.338 0.000 1.028 108 F HN 0.152 nan 8.300 nan 0.000 0.492 109 S N 0.336 115.865 115.700 -0.285 0.000 2.428 109 S HA -0.019 4.450 4.470 -0.002 0.000 0.230 109 S C 2.136 176.723 174.600 -0.021 0.000 1.014 109 S CA 0.531 58.611 58.200 -0.198 0.000 0.957 109 S CB -0.749 62.637 63.200 0.310 0.000 0.784 109 S HN 0.263 nan 8.310 nan 0.000 0.499 110 A N 2.451 125.230 122.820 -0.068 0.000 1.898 110 A HA -0.020 4.299 4.320 -0.002 0.000 0.216 110 A C 2.315 179.826 177.584 -0.120 0.000 1.181 110 A CA 1.437 53.460 52.037 -0.023 0.000 0.620 110 A CB -0.624 18.298 19.000 -0.131 0.000 0.819 110 A HN 0.550 nan 8.150 nan 0.000 0.442 111 R N -1.596 118.599 120.500 -0.507 0.000 2.052 111 R HA -0.066 4.273 4.340 -0.002 0.000 0.226 111 R C 2.015 178.073 176.300 -0.404 0.000 1.145 111 R CA 1.547 57.212 56.100 -0.725 0.000 0.952 111 R CB -0.475 28.910 30.300 -1.525 0.000 0.847 111 R HN 0.625 nan 8.270 nan 0.000 0.431 112 Y N -0.572 119.451 120.300 -0.460 0.000 2.352 112 Y HA -0.217 4.332 4.550 -0.001 0.000 0.292 112 Y C 2.370 178.051 175.900 -0.365 0.000 1.136 112 Y CA 0.370 58.190 58.100 -0.467 0.000 1.227 112 Y CB 0.162 38.115 38.460 -0.846 0.000 0.991 112 Y HN 0.239 nan 8.280 nan 0.000 0.545 113 C N -1.951 117.212 119.300 -0.229 0.000 2.426 113 C HA 0.089 4.548 4.460 -0.002 0.000 0.318 113 C C 2.269 177.075 174.990 -0.308 0.000 1.451 113 C CA -0.272 58.548 59.018 -0.328 0.000 2.090 113 C CB -1.084 26.299 27.740 -0.595 0.000 2.151 113 C HN 0.359 nan 8.230 nan 0.000 0.608 114 F N 1.464 121.392 119.950 -0.037 0.000 2.128 114 F HA -0.071 4.456 4.527 -0.001 0.000 0.295 114 F C 2.441 178.284 175.800 0.072 0.000 1.100 114 F CA 1.353 59.378 58.000 0.042 0.000 1.260 114 F CB -1.075 37.968 39.000 0.071 0.000 1.009 114 F HN -0.060 nan 8.300 nan 0.000 0.476 115 V N 0.025 120.078 119.914 0.232 0.000 2.343 115 V HA -0.273 3.846 4.120 -0.002 0.000 0.247 115 V C 2.401 178.625 176.094 0.216 0.000 1.051 115 V CA 2.147 64.589 62.300 0.236 0.000 1.036 115 V CB -0.530 31.445 31.823 0.255 0.000 0.654 115 V HN 0.241 nan 8.190 nan 0.000 0.451 116 E N 1.117 121.403 120.200 0.144 0.000 2.058 116 E HA -0.252 4.097 4.350 -0.002 0.000 0.194 116 E C 1.944 178.554 176.600 0.018 0.000 0.997 116 E CA 2.018 58.465 56.400 0.078 0.000 0.801 116 E CB -0.566 29.157 29.700 0.038 0.000 0.746 116 E HN 0.612 nan 8.360 nan 0.000 0.450 117 N N -0.722 117.985 118.700 0.012 0.000 2.188 117 N HA -0.086 4.653 4.740 -0.002 0.000 0.184 117 N C 1.699 177.265 175.510 0.093 0.000 1.018 117 N CA 1.558 54.618 53.050 0.018 0.000 0.858 117 N CB -0.103 38.354 38.487 -0.050 0.000 0.989 117 N HN 0.231 nan 8.380 nan 0.000 0.426 118 M N -0.502 119.185 119.600 0.144 0.000 2.296 118 M HA -0.059 4.420 4.480 -0.002 0.000 0.265 118 M C 2.185 178.541 176.300 0.094 0.000 1.064 118 M CA 0.825 56.223 55.300 0.163 0.000 1.109 118 M CB -0.057 32.666 32.600 0.204 0.000 1.396 118 M HN 0.176 nan 8.290 nan 0.000 0.430 119 R N 0.729 121.252 120.500 0.038 0.000 2.062 119 R HA -0.079 4.260 4.340 -0.002 0.000 0.229 119 R C 2.133 178.389 176.300 -0.075 0.000 1.128 119 R CA 1.330 57.380 56.100 -0.083 0.000 0.960 119 R CB 0.012 30.079 30.300 -0.387 0.000 0.855 119 R HN 0.279 nan 8.270 nan 0.000 0.432 120 R N 0.626 121.095 120.500 -0.052 0.000 2.096 120 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 120 R C 1.751 178.060 176.300 0.015 0.000 1.127 120 R CA 1.830 57.914 56.100 -0.027 0.000 0.968 120 R CB -0.459 29.832 30.300 -0.015 0.000 0.861 120 R HN 0.602 nan 8.270 nan 0.000 0.440 121 N N -0.557 118.175 118.700 0.053 0.000 2.383 121 N HA 0.012 4.751 4.740 -0.002 0.000 0.192 121 N C 0.748 176.291 175.510 0.056 0.000 1.141 121 N CA 0.467 53.559 53.050 0.070 0.000 0.851 121 N CB 0.773 39.333 38.487 0.122 0.000 0.976 121 N HN 0.231 nan 8.380 nan 0.000 0.465 122 G N 0.306 109.130 108.800 0.039 0.000 2.179 122 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.260 122 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.260 122 G C 0.965 175.894 174.900 0.047 0.000 0.977 122 G CA 0.471 45.592 45.100 0.034 0.000 0.641 122 G HN 0.398 nan 8.290 nan 0.000 0.533 123 S N -0.489 115.251 115.700 0.067 0.000 2.382 123 S HA 0.093 4.562 4.470 -0.002 0.000 0.228 123 S C 1.096 175.740 174.600 0.074 0.000 1.027 123 S CA 0.891 59.135 58.200 0.073 0.000 0.991 123 S CB -0.014 63.244 63.200 0.097 0.000 0.823 123 S HN 0.507 nan 8.310 nan 0.000 0.469 124 L N 2.582 123.856 121.223 0.084 0.000 2.276 124 L HA 0.315 4.654 4.340 -0.002 0.000 0.286 124 L C 0.049 176.969 176.870 0.082 0.000 1.024 124 L CA -0.619 54.280 54.840 0.098 0.000 0.826 124 L CB 1.060 43.212 42.059 0.155 0.000 1.211 124 L HN 0.090 nan 8.230 nan 0.000 0.422 125 E N 2.268 122.507 120.200 0.065 0.000 2.422 125 E HA -0.101 4.248 4.350 -0.002 0.000 0.260 125 E C 0.557 177.211 176.600 0.090 0.000 1.108 125 E CA -0.015 56.418 56.400 0.055 0.000 0.943 125 E CB 0.923 30.645 29.700 0.036 0.000 0.961 125 E HN 0.561 nan 8.360 nan 0.000 0.443 126 Q N 1.556 121.404 119.800 0.079 0.000 2.152 126 Q HA -0.170 4.169 4.340 -0.002 0.000 0.206 126 Q C 1.840 177.928 176.000 0.147 0.000 0.985 126 Q CA 1.930 57.808 55.803 0.125 0.000 0.863 126 Q CB -0.362 28.427 28.738 0.086 0.000 0.904 126 Q HN 0.769 nan 8.270 nan 0.000 0.422 127 G N 0.341 109.192 108.800 0.085 0.000 2.432 127 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.219 127 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.219 127 G C 1.277 176.213 174.900 0.060 0.000 1.135 127 G CA 0.883 46.018 45.100 0.058 0.000 0.767 127 G HN 0.306 nan 8.290 nan 0.000 0.550 128 M N -1.104 118.542 119.600 0.077 0.000 2.156 128 M HA 0.084 4.563 4.480 -0.002 0.000 0.264 128 M C 2.318 178.679 176.300 0.103 0.000 1.067 128 M CA 0.948 56.289 55.300 0.070 0.000 1.131 128 M CB -0.327 32.313 32.600 0.066 0.000 1.368 128 M HN 0.280 nan 8.290 nan 0.000 0.416 129 Y N 1.866 122.191 120.300 0.041 0.000 2.128 129 Y HA -0.269 4.280 4.550 -0.002 0.000 0.284 129 Y C 2.097 178.036 175.900 0.065 0.000 1.154 129 Y CA 1.750 59.886 58.100 0.060 0.000 1.149 129 Y CB -0.485 38.009 38.460 0.057 0.000 0.976 129 Y HN 0.257 nan 8.280 nan 0.000 0.505 130 N N -0.515 118.155 118.700 -0.049 0.000 2.120 130 N HA -0.161 4.578 4.740 -0.002 0.000 0.188 130 N C 1.800 177.236 175.510 -0.122 0.000 1.024 130 N CA 2.019 54.992 53.050 -0.130 0.000 0.852 130 N CB -0.870 37.619 38.487 0.002 0.000 1.003 130 N HN 0.393 nan 8.380 nan 0.000 0.424 131 T N 2.444 116.967 114.554 -0.052 0.000 2.652 131 T HA -0.052 4.297 4.350 -0.002 0.000 0.267 131 T C 2.203 176.914 174.700 0.018 0.000 1.039 131 T CA 0.819 62.912 62.100 -0.013 0.000 1.153 131 T CB -0.358 68.531 68.868 0.035 0.000 0.863 131 T HN 0.133 nan 8.240 nan 0.000 0.428 132 L N 0.721 121.920 121.223 -0.039 0.000 2.012 132 L HA -0.111 4.227 4.340 -0.002 0.000 0.210 132 L C 2.963 179.741 176.870 -0.154 0.000 1.073 132 L CA 1.239 56.005 54.840 -0.122 0.000 0.748 132 L CB -0.531 41.473 42.059 -0.092 0.000 0.891 132 L HN 0.171 nan 8.230 nan 0.000 0.431 133 E N -0.013 120.092 120.200 -0.158 0.000 2.077 133 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 133 E C 2.143 178.739 176.600 -0.006 0.000 0.989 133 E CA 0.974 57.334 56.400 -0.066 0.000 0.800 133 E CB -0.099 29.403 29.700 -0.330 0.000 0.746 133 E HN 0.439 nan 8.360 nan 0.000 0.452 134 E N -0.445 119.712 120.200 -0.072 0.000 2.153 134 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 134 E C 1.957 178.507 176.600 -0.083 0.000 0.988 134 E CA 0.552 56.898 56.400 -0.091 0.000 0.811 134 E CB -0.389 29.209 29.700 -0.169 0.000 0.746 134 E HN 0.407 nan 8.360 nan 0.000 0.466 135 W N 0.290 121.501 121.300 -0.147 0.000 2.379 135 W HA -0.154 4.506 4.660 -0.001 0.000 0.307 135 W C 2.168 178.632 176.519 -0.092 0.000 1.200 135 W CA 0.958 58.211 57.345 -0.153 0.000 1.297 135 W CB -0.613 28.652 29.460 -0.326 0.000 1.140 135 W HN 0.150 nan 8.180 nan 0.000 0.507 136 Y N 0.398 120.811 120.300 0.190 0.000 2.165 136 Y HA -0.297 4.252 4.550 -0.002 0.000 0.286 136 Y C 2.331 178.268 175.900 0.061 0.000 1.155 136 Y CA 1.509 59.649 58.100 0.066 0.000 1.164 136 Y CB -0.466 37.974 38.460 -0.033 0.000 0.978 136 Y HN -0.126 nan 8.280 nan 0.000 0.513 137 K N -0.556 119.968 120.400 0.207 0.000 2.026 137 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 137 K C 1.874 178.549 176.600 0.126 0.000 1.048 137 K CA 1.742 58.108 56.287 0.133 0.000 0.929 137 K CB -0.498 32.054 32.500 0.087 0.000 0.713 137 K HN 0.201 nan 8.250 nan 0.000 0.439 138 F N 1.818 121.756 119.950 -0.019 0.000 2.216 138 F HA -0.130 4.396 4.527 -0.002 0.000 0.300 138 F C 1.763 177.583 175.800 0.034 0.000 1.085 138 F CA 1.152 59.125 58.000 -0.046 0.000 1.326 138 F CB -0.061 38.828 39.000 -0.184 0.000 1.027 138 F HN -0.076 nan 8.300 nan 0.000 0.497 139 I N 0.151 120.769 120.570 0.080 0.000 2.315 139 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 139 I C 2.152 178.234 176.117 -0.058 0.000 1.117 139 I CA 1.345 62.648 61.300 0.004 0.000 1.404 139 I CB -0.518 37.566 38.000 0.141 0.000 1.071 139 I HN 0.159 nan 8.210 nan 0.000 0.419 140 E N 0.774 120.974 120.200 0.000 0.000 2.160 140 E HA -0.246 4.102 4.350 -0.002 0.000 0.195 140 E C 1.764 178.342 176.600 -0.037 0.000 0.991 140 E CA 1.258 57.664 56.400 0.009 0.000 0.810 140 E CB -0.072 29.662 29.700 0.056 0.000 0.742 140 E HN 0.613 nan 8.360 nan 0.000 0.466 141 E N -0.020 120.112 120.200 -0.113 0.000 2.340 141 E HA -0.031 4.318 4.350 -0.002 0.000 0.194 141 E C 1.897 178.369 176.600 -0.214 0.000 0.996 141 E CA 0.866 57.183 56.400 -0.138 0.000 0.869 141 E CB 0.372 29.994 29.700 -0.129 0.000 0.835 141 E HN 0.129 nan 8.360 nan 0.000 0.493 142 S N -0.184 115.294 115.700 -0.371 0.000 2.505 142 S HA 0.234 4.703 4.470 -0.002 0.000 0.216 142 S C 0.632 175.162 174.600 -0.117 0.000 1.018 142 S CA -0.358 57.635 58.200 -0.346 0.000 0.911 142 S CB 0.386 63.125 63.200 -0.768 0.000 0.818 142 S HN -0.003 nan 8.310 nan 0.000 0.497 143 I N 1.810 122.341 120.570 -0.065 0.000 2.647 143 I HA 0.368 4.537 4.170 -0.002 0.000 0.295 143 I C -0.912 175.249 176.117 0.074 0.000 1.078 143 I CA -0.952 60.388 61.300 0.067 0.000 1.048 143 I CB 2.011 40.063 38.000 0.086 0.000 1.239 143 I HN 0.167 nan 8.210 nan 0.000 0.421 144 H N 5.423 124.501 119.070 0.014 0.000 2.668 144 H HA 0.466 5.021 4.556 -0.002 0.000 0.303 144 H C -1.266 174.046 175.328 -0.027 0.000 1.074 144 H CA -0.159 55.881 56.048 -0.013 0.000 1.406 144 H CB 1.013 30.758 29.762 -0.027 0.000 1.442 144 H HN 0.210 nan 8.280 nan 0.000 0.482 145 V N 6.324 125.895 119.914 -0.571 0.000 2.304 145 V HA 0.111 4.230 4.120 -0.002 0.000 0.278 145 V C -0.097 175.670 176.094 -0.545 0.000 1.018 145 V CA -0.908 61.084 62.300 -0.514 0.000 0.814 145 V CB 0.799 32.345 31.823 -0.462 0.000 1.021 145 V HN 0.750 nan 8.190 nan 0.000 0.440 146 Q N 3.554 123.068 119.800 -0.477 0.000 2.271 146 Q HA 0.524 4.862 4.340 -0.002 0.000 0.273 146 Q C -0.067 175.882 176.000 -0.086 0.000 1.051 146 Q CA 0.411 56.076 55.803 -0.229 0.000 0.901 146 Q CB 1.012 29.723 28.738 -0.044 0.000 1.174 146 Q HN 0.918 nan 8.270 nan 0.000 0.385 147 A N 4.920 127.692 122.820 -0.081 0.000 2.651 147 A HA 0.343 4.662 4.320 -0.002 0.000 0.290 147 A C -0.557 176.937 177.584 -0.150 0.000 1.185 147 A CA -0.675 51.331 52.037 -0.051 0.000 0.746 147 A CB 0.725 19.742 19.000 0.029 0.000 1.213 147 A HN 0.836 nan 8.150 nan 0.000 0.429 148 D N 0.749 120.966 120.400 -0.305 0.000 2.338 148 D HA 0.157 4.796 4.640 -0.002 0.000 0.224 148 D C 0.091 176.222 176.300 -0.281 0.000 0.967 148 D CA 0.908 54.634 54.000 -0.456 0.000 0.896 148 D CB 0.513 40.543 40.800 -1.282 0.000 1.028 148 D HN 0.448 nan 8.370 nan 0.000 0.493 149 L N 0.452 121.534 121.223 -0.236 0.000 2.445 149 L HA 0.469 4.808 4.340 -0.002 0.000 0.262 149 L C -1.819 175.043 176.870 -0.014 0.000 0.974 149 L CA -0.608 54.208 54.840 -0.040 0.000 0.822 149 L CB 2.578 44.707 42.059 0.116 0.000 1.339 149 L HN -0.204 nan 8.230 nan 0.000 0.409 150 I N 5.440 126.003 120.570 -0.011 0.000 2.418 150 I HA 0.423 4.592 4.170 -0.002 0.000 0.287 150 I C -0.729 175.387 176.117 -0.002 0.000 1.008 150 I CA -0.416 60.875 61.300 -0.015 0.000 1.104 150 I CB 1.775 39.715 38.000 -0.100 0.000 1.264 150 I HN 0.481 nan 8.210 nan 0.000 0.438 151 I N 6.702 127.285 120.570 0.021 0.000 2.297 151 I HA 0.135 4.304 4.170 -0.002 0.000 0.291 151 I C -0.833 175.299 176.117 0.024 0.000 1.033 151 I CA -0.650 60.651 61.300 0.001 0.000 1.253 151 I CB 0.677 38.651 38.000 -0.044 0.000 1.396 151 I HN 0.455 nan 8.210 nan 0.000 0.476 152 Y N 8.112 128.335 120.300 -0.128 0.000 2.454 152 Y HA 0.386 4.934 4.550 -0.002 0.000 0.345 152 Y C -0.435 175.398 175.900 -0.113 0.000 0.970 152 Y CA -1.356 56.673 58.100 -0.119 0.000 1.204 152 Y CB 0.591 38.964 38.460 -0.145 0.000 1.122 152 Y HN 0.380 nan 8.280 nan 0.000 0.514 153 L N 8.069 129.232 121.223 -0.101 0.000 2.404 153 L HA 0.312 4.651 4.340 -0.002 0.000 0.277 153 L C 0.608 177.222 176.870 -0.426 0.000 1.184 153 L CA -0.100 54.587 54.840 -0.254 0.000 1.013 153 L CB -0.114 41.861 42.059 -0.140 0.000 1.318 153 L HN 0.511 nan 8.230 nan 0.000 0.435 154 R N 2.450 122.507 120.500 -0.738 0.000 2.401 154 R HA 0.274 4.613 4.340 -0.002 0.000 0.299 154 R C 0.132 176.282 176.300 -0.250 0.000 1.064 154 R CA 0.178 55.844 56.100 -0.723 0.000 1.000 154 R CB 0.708 30.576 30.300 -0.720 0.000 0.973 154 R HN 0.678 nan 8.270 nan 0.000 0.438 155 T N -0.263 114.235 114.554 -0.095 0.000 2.778 155 T HA 0.454 4.803 4.350 -0.002 0.000 0.293 155 T C -0.474 174.165 174.700 -0.101 0.000 1.144 155 T CA -0.873 61.190 62.100 -0.062 0.000 1.010 155 T CB 1.445 70.288 68.868 -0.042 0.000 1.325 155 T HN 0.495 nan 8.240 nan 0.000 0.515 156 S N -0.082 115.534 115.700 -0.139 0.000 2.565 156 S HA 0.537 5.006 4.470 -0.002 0.000 0.290 156 S C -2.103 172.375 174.600 -0.204 0.000 1.150 156 S CA -1.399 56.649 58.200 -0.254 0.000 1.058 156 S CB 1.188 64.304 63.200 -0.140 0.000 1.032 156 S HN 0.499 nan 8.310 nan 0.000 0.510 157 P HA -0.144 nan 4.420 nan 0.000 0.217 157 P C 0.953 178.258 177.300 0.008 0.000 1.151 157 P CA 1.387 64.430 63.100 -0.094 0.000 0.849 157 P CB 0.054 31.702 31.700 -0.088 0.000 0.787 158 E N -0.938 119.250 120.200 -0.020 0.000 2.051 158 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 158 E C 2.008 178.653 176.600 0.076 0.000 0.991 158 E CA 1.021 57.437 56.400 0.026 0.000 0.799 158 E CB -1.067 28.626 29.700 -0.012 0.000 0.748 158 E HN 0.016 nan 8.360 nan 0.000 0.449 159 V N 1.119 121.051 119.914 0.030 0.000 2.295 159 V HA -0.290 3.828 4.120 -0.002 0.000 0.246 159 V C 2.254 178.382 176.094 0.057 0.000 1.049 159 V CA 1.844 64.165 62.300 0.035 0.000 1.024 159 V CB -0.900 30.926 31.823 0.005 0.000 0.648 159 V HN 0.367 nan 8.190 nan 0.000 0.447 160 A N -0.865 121.987 122.820 0.054 0.000 1.908 160 A HA -0.305 4.014 4.320 -0.002 0.000 0.218 160 A C 2.178 179.819 177.584 0.095 0.000 1.181 160 A CA 2.253 54.331 52.037 0.068 0.000 0.627 160 A CB -0.878 18.163 19.000 0.069 0.000 0.818 160 A HN 0.651 nan 8.150 nan 0.000 0.445 161 Y N 0.993 121.306 120.300 0.022 0.000 2.207 161 Y HA -0.225 4.324 4.550 -0.001 0.000 0.287 161 Y C 2.287 178.200 175.900 0.022 0.000 1.156 161 Y CA 2.235 60.353 58.100 0.030 0.000 1.182 161 Y CB -0.167 38.307 38.460 0.024 0.000 0.979 161 Y HN 0.518 nan 8.280 nan 0.000 0.521 162 E N -0.165 120.116 120.200 0.134 0.000 2.031 162 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 162 E C 2.260 178.846 176.600 -0.022 0.000 0.994 162 E CA 1.381 57.819 56.400 0.063 0.000 0.800 162 E CB -0.254 29.495 29.700 0.082 0.000 0.752 162 E HN 0.489 nan 8.360 nan 0.000 0.447 163 R N 0.551 121.047 120.500 -0.005 0.000 2.096 163 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 163 R C 2.428 178.702 176.300 -0.043 0.000 1.127 163 R CA 1.037 57.130 56.100 -0.012 0.000 0.968 163 R CB -0.338 29.968 30.300 0.011 0.000 0.861 163 R HN 0.217 nan 8.270 nan 0.000 0.440 164 I N 0.975 121.498 120.570 -0.079 0.000 2.286 164 I HA -0.269 3.899 4.170 -0.002 0.000 0.248 164 I C 2.284 178.308 176.117 -0.156 0.000 1.115 164 I CA 1.409 62.645 61.300 -0.106 0.000 1.392 164 I CB -0.137 37.776 38.000 -0.145 0.000 1.065 164 I HN 0.212 nan 8.210 nan 0.000 0.418 165 R N 0.381 120.748 120.500 -0.221 0.000 2.280 165 R HA 0.030 4.369 4.340 -0.002 0.000 0.195 165 R C 1.793 178.033 176.300 -0.099 0.000 0.935 165 R CA 0.375 56.357 56.100 -0.196 0.000 1.033 165 R CB -0.394 29.736 30.300 -0.284 0.000 0.964 165 R HN 0.337 nan 8.270 nan 0.000 0.489 166 Q N 0.706 120.464 119.800 -0.069 0.000 2.187 166 Q HA 0.002 4.341 4.340 -0.002 0.000 0.199 166 Q C 2.009 177.990 176.000 -0.032 0.000 0.957 166 Q CA 1.047 56.828 55.803 -0.037 0.000 0.857 166 Q CB 0.020 28.746 28.738 -0.020 0.000 0.929 166 Q HN 0.360 nan 8.270 nan 0.000 0.453 167 R N 0.723 121.201 120.500 -0.037 0.000 2.090 167 R HA -0.038 4.301 4.340 -0.002 0.000 0.228 167 R C 0.615 176.896 176.300 -0.032 0.000 1.110 167 R CA 1.013 57.097 56.100 -0.026 0.000 0.973 167 R CB -0.091 30.198 30.300 -0.018 0.000 0.869 167 R HN 0.151 nan 8.270 nan 0.000 0.440 168 A N 1.035 123.825 122.820 -0.049 0.000 2.739 168 A HA -0.215 4.103 4.320 -0.002 0.000 0.296 168 A C -0.482 177.076 177.584 -0.043 0.000 1.488 168 A CA 0.975 52.981 52.037 -0.052 0.000 0.746 168 A CB -1.832 17.143 19.000 -0.041 0.000 1.047 168 A HN 0.507 nan 8.150 nan 0.000 0.477 169 R N 0.511 120.988 120.500 -0.040 0.000 2.401 169 R HA 0.270 4.609 4.340 -0.002 0.000 0.299 169 R C 1.874 178.148 176.300 -0.043 0.000 1.064 169 R CA 0.387 56.472 56.100 -0.025 0.000 1.000 169 R CB 0.472 30.771 30.300 -0.001 0.000 0.973 169 R HN 0.898 nan 8.270 nan 0.000 0.438 170 S N 2.589 118.268 115.700 -0.035 0.000 2.387 170 S HA -0.237 4.231 4.470 -0.002 0.000 0.230 170 S C 1.236 175.799 174.600 -0.062 0.000 1.035 170 S CA 1.427 59.601 58.200 -0.045 0.000 1.014 170 S CB -0.123 63.058 63.200 -0.032 0.000 0.836 170 S HN 0.633 nan 8.310 nan 0.000 0.466 171 E N 1.600 121.777 120.200 -0.039 0.000 2.153 171 E HA -0.055 4.293 4.350 -0.002 0.000 0.194 171 E C 1.824 178.286 176.600 -0.230 0.000 0.988 171 E CA 1.280 57.660 56.400 -0.033 0.000 0.811 171 E CB -0.245 29.515 29.700 0.100 0.000 0.746 171 E HN 0.734 nan 8.360 nan 0.000 0.466 172 E N -0.029 120.036 120.200 -0.225 0.000 2.479 172 E HA -0.001 4.348 4.350 -0.002 0.000 0.193 172 E C 1.414 177.846 176.600 -0.280 0.000 1.049 172 E CA 0.375 56.559 56.400 -0.360 0.000 0.870 172 E CB 0.223 29.824 29.700 -0.165 0.000 0.944 172 E HN 0.230 nan 8.360 nan 0.000 0.492 173 S N -0.559 115.019 115.700 -0.203 0.000 2.440 173 S HA -0.179 4.290 4.470 -0.002 0.000 0.238 173 S C 1.733 176.256 174.600 -0.128 0.000 1.010 173 S CA 0.760 58.875 58.200 -0.141 0.000 0.972 173 S CB -0.274 62.868 63.200 -0.096 0.000 0.774 173 S HN 0.328 nan 8.310 nan 0.000 0.501 174 C N 1.587 120.780 119.300 -0.178 0.000 2.906 174 C HA 0.466 4.925 4.460 -0.002 0.000 0.274 174 C C 0.662 175.582 174.990 -0.117 0.000 1.257 174 C CA -0.849 58.097 59.018 -0.120 0.000 1.695 174 C CB -1.019 26.656 27.740 -0.108 0.000 1.958 174 C HN 0.407 nan 8.230 nan 0.000 0.619 175 V N 5.190 125.001 119.914 -0.172 0.000 2.434 175 V HA 0.117 4.235 4.120 -0.002 0.000 0.281 175 V C -1.425 174.757 176.094 0.147 0.000 1.005 175 V CA -0.249 62.010 62.300 -0.070 0.000 1.089 175 V CB -0.253 31.544 31.823 -0.043 0.000 0.978 175 V HN 0.392 nan 8.190 nan 0.000 0.474 176 P HA 0.158 nan 4.420 nan 0.000 0.276 176 P C 0.712 178.169 177.300 0.263 0.000 1.244 176 P CA -0.618 62.605 63.100 0.205 0.000 0.801 176 P CB 1.562 33.331 31.700 0.116 0.000 1.006 177 L N 2.506 123.802 121.223 0.121 0.000 2.127 177 L HA -0.177 4.162 4.340 -0.002 0.000 0.211 177 L C 2.253 179.186 176.870 0.106 0.000 1.089 177 L CA 1.952 56.825 54.840 0.054 0.000 0.757 177 L CB -0.887 41.049 42.059 -0.204 0.000 0.899 177 L HN 0.313 nan 8.230 nan 0.000 0.434 178 K N -1.695 118.770 120.400 0.108 0.000 2.097 178 K HA -0.245 4.074 4.320 -0.002 0.000 0.206 178 K C 2.124 178.836 176.600 0.186 0.000 1.049 178 K CA 1.781 58.139 56.287 0.119 0.000 0.933 178 K CB -0.553 32.013 32.500 0.110 0.000 0.717 178 K HN 0.319 nan 8.250 nan 0.000 0.442 179 Y N 1.910 122.269 120.300 0.099 0.000 2.128 179 Y HA -0.191 4.358 4.550 -0.002 0.000 0.284 179 Y C 1.802 177.780 175.900 0.132 0.000 1.154 179 Y CA 1.346 59.520 58.100 0.123 0.000 1.149 179 Y CB -0.295 38.260 38.460 0.158 0.000 0.976 179 Y HN -0.063 nan 8.280 nan 0.000 0.505 180 L N -0.353 120.977 121.223 0.179 0.000 2.141 180 L HA -0.234 4.105 4.340 -0.002 0.000 0.209 180 L C 2.382 179.296 176.870 0.075 0.000 1.094 180 L CA 1.336 56.234 54.840 0.096 0.000 0.763 180 L CB -0.536 41.630 42.059 0.179 0.000 0.908 180 L HN 0.296 nan 8.230 nan 0.000 0.437 181 Q N -0.091 119.759 119.800 0.084 0.000 2.083 181 Q HA -0.188 4.151 4.340 -0.002 0.000 0.198 181 Q C 2.038 178.097 176.000 0.099 0.000 0.969 181 Q CA 1.311 57.171 55.803 0.094 0.000 0.838 181 Q CB -0.046 28.734 28.738 0.069 0.000 0.900 181 Q HN 0.558 nan 8.270 nan 0.000 0.436 182 E N 0.862 121.088 120.200 0.043 0.000 2.051 182 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 182 E C 2.054 178.629 176.600 -0.042 0.000 0.991 182 E CA 0.873 57.275 56.400 0.004 0.000 0.799 182 E CB -0.104 29.592 29.700 -0.008 0.000 0.748 182 E HN 0.286 nan 8.360 nan 0.000 0.449 183 L N 0.342 121.495 121.223 -0.117 0.000 2.083 183 L HA -0.204 4.135 4.340 -0.002 0.000 0.209 183 L C 2.639 179.590 176.870 0.135 0.000 1.083 183 L CA 1.288 56.059 54.840 -0.115 0.000 0.752 183 L CB -0.481 41.426 42.059 -0.254 0.000 0.899 183 L HN 0.227 nan 8.230 nan 0.000 0.433 184 H N 0.368 119.460 119.070 0.036 0.000 2.290 184 H HA -0.184 4.371 4.556 -0.002 0.000 0.298 184 H C 2.191 177.577 175.328 0.096 0.000 1.087 184 H CA 1.880 57.973 56.048 0.075 0.000 1.291 184 H CB 0.133 29.920 29.762 0.042 0.000 1.369 184 H HN 0.134 nan 8.280 nan 0.000 0.492 185 E N 0.512 120.706 120.200 -0.011 0.000 2.097 185 E HA -0.169 4.180 4.350 -0.002 0.000 0.196 185 E C 2.655 179.201 176.600 -0.089 0.000 1.000 185 E CA 1.122 57.476 56.400 -0.078 0.000 0.804 185 E CB -0.508 29.203 29.700 0.018 0.000 0.740 185 E HN 0.529 nan 8.360 nan 0.000 0.454 186 L N -0.043 121.152 121.223 -0.047 0.000 2.083 186 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 186 L C 2.397 179.229 176.870 -0.064 0.000 1.083 186 L CA 1.235 56.034 54.840 -0.069 0.000 0.752 186 L CB -0.375 41.611 42.059 -0.121 0.000 0.899 186 L HN 0.180 nan 8.230 nan 0.000 0.433 187 H N -0.821 118.191 119.070 -0.097 0.000 2.389 187 H HA -0.108 4.447 4.556 -0.002 0.000 0.299 187 H C 2.274 177.412 175.328 -0.317 0.000 1.081 187 H CA 1.068 57.045 56.048 -0.119 0.000 1.345 187 H CB 0.182 29.865 29.762 -0.131 0.000 1.393 187 H HN 0.189 nan 8.280 nan 0.000 0.520 188 E N 0.658 120.726 120.200 -0.220 0.000 2.031 188 E HA -0.159 4.189 4.350 -0.002 0.000 0.193 188 E C 1.730 178.093 176.600 -0.394 0.000 0.994 188 E CA 1.172 57.353 56.400 -0.366 0.000 0.800 188 E CB -0.237 29.179 29.700 -0.474 0.000 0.752 188 E HN 0.558 nan 8.360 nan 0.000 0.447 189 D N -0.193 120.066 120.400 -0.235 0.000 2.158 189 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 189 D C 1.717 178.010 176.300 -0.012 0.000 0.995 189 D CA 0.932 54.885 54.000 -0.079 0.000 0.846 189 D CB -0.392 40.404 40.800 -0.007 0.000 0.941 189 D HN 0.290 nan 8.370 nan 0.000 0.456 190 W N 1.229 122.386 121.300 -0.240 0.000 2.480 190 W HA 0.074 4.732 4.660 -0.002 0.000 0.299 190 W C 1.818 178.198 176.519 -0.232 0.000 1.187 190 W CA 0.633 57.829 57.345 -0.248 0.000 1.347 190 W CB -0.592 28.722 29.460 -0.244 0.000 1.121 190 W HN -0.134 nan 8.180 nan 0.000 0.533 191 L N 0.052 120.908 121.223 -0.612 0.000 2.418 191 L HA 0.036 4.375 4.340 -0.002 0.000 0.218 191 L C 1.838 178.483 176.870 -0.375 0.000 1.125 191 L CA 0.564 54.930 54.840 -0.791 0.000 0.835 191 L CB -0.233 41.149 42.059 -1.128 0.000 0.953 191 L HN 0.043 nan 8.230 nan 0.000 0.454 192 I N -2.015 118.404 120.570 -0.251 0.000 3.809 192 I HA -0.049 4.120 4.170 -0.002 0.000 0.245 192 I C 1.956 178.089 176.117 0.027 0.000 1.119 192 I CA -0.012 61.230 61.300 -0.096 0.000 1.597 192 I CB -0.124 37.814 38.000 -0.103 0.000 1.605 192 I HN 0.035 nan 8.210 nan 0.000 0.441 193 H N 1.738 120.778 119.070 -0.050 0.000 2.518 193 H HA -0.037 4.518 4.556 -0.002 0.000 0.289 193 H C -0.071 175.231 175.328 -0.044 0.000 1.051 193 H CA 0.157 56.182 56.048 -0.037 0.000 1.280 193 H CB 0.006 29.751 29.762 -0.028 0.000 1.380 193 H HN 0.314 nan 8.280 nan 0.000 0.566 194 Q N 0.105 119.936 119.800 0.051 0.000 2.454 194 Q HA -0.209 4.130 4.340 -0.002 0.000 0.341 194 Q C 0.038 176.042 176.000 0.006 0.000 1.437 194 Q CA 0.134 55.940 55.803 0.005 0.000 0.935 194 Q CB -0.774 27.956 28.738 -0.012 0.000 1.164 194 Q HN 0.596 nan 8.270 nan 0.000 0.373 195 R N 0.843 121.345 120.500 0.005 0.000 2.466 195 R HA 0.159 4.498 4.340 -0.002 0.000 0.279 195 R C 0.594 176.844 176.300 -0.085 0.000 0.976 195 R CA 0.411 56.498 56.100 -0.020 0.000 1.081 195 R CB 0.412 30.716 30.300 0.006 0.000 1.215 195 R HN 0.485 nan 8.270 nan 0.000 0.546 196 R N -1.886 118.540 120.500 -0.123 0.000 2.764 196 R HA 0.289 4.628 4.340 -0.002 0.000 0.276 196 R C -2.956 173.189 176.300 -0.258 0.000 1.021 196 R CA -1.763 54.180 56.100 -0.261 0.000 0.870 196 R CB -0.179 29.809 30.300 -0.519 0.000 1.293 196 R HN -0.317 nan 8.270 nan 0.000 0.469 197 P HA -0.034 nan 4.420 nan 0.000 0.196 197 P C -1.264 175.993 177.300 -0.071 0.000 1.360 197 P CA 1.120 64.117 63.100 -0.172 0.000 1.128 197 P CB -0.064 31.588 31.700 -0.080 0.000 1.750 198 Q N 0.178 119.955 119.800 -0.038 0.000 2.380 198 Q HA 0.160 4.499 4.340 -0.002 0.000 0.245 198 Q C -0.212 175.756 176.000 -0.054 0.000 0.893 198 Q CA -0.155 55.630 55.803 -0.030 0.000 0.922 198 Q CB 1.590 30.404 28.738 0.128 0.000 1.432 198 Q HN 0.184 nan 8.270 nan 0.000 0.434 199 S N -0.690 114.969 115.700 -0.068 0.000 2.562 199 S HA 0.204 4.673 4.470 -0.002 0.000 0.246 199 S C 0.546 175.108 174.600 -0.064 0.000 1.056 199 S CA -0.571 57.595 58.200 -0.056 0.000 1.042 199 S CB -0.031 63.147 63.200 -0.038 0.000 0.822 199 S HN 0.534 nan 8.310 nan 0.000 0.465 200 C N 3.131 122.377 119.300 -0.091 0.000 2.365 200 C HA 0.582 5.041 4.460 -0.002 0.000 0.351 200 C C 0.185 175.125 174.990 -0.082 0.000 1.240 200 C CA -0.782 58.181 59.018 -0.092 0.000 2.062 200 C CB 0.185 27.848 27.740 -0.129 0.000 2.387 200 C HN 0.455 nan 8.230 nan 0.000 0.537 201 K N 4.036 124.406 120.400 -0.049 0.000 2.382 201 K HA 0.395 4.714 4.320 -0.002 0.000 0.275 201 K C -0.477 176.095 176.600 -0.046 0.000 1.009 201 K CA 0.011 56.281 56.287 -0.029 0.000 0.970 201 K CB 0.482 32.992 32.500 0.017 0.000 0.934 201 K HN 0.551 nan 8.250 nan 0.000 0.479 202 V N 3.386 123.270 119.914 -0.050 0.000 2.588 202 V HA 0.289 4.408 4.120 -0.002 0.000 0.304 202 V C -0.798 175.291 176.094 -0.009 0.000 1.042 202 V CA -1.114 61.151 62.300 -0.059 0.000 0.877 202 V CB 1.817 33.562 31.823 -0.129 0.000 0.996 202 V HN 0.563 nan 8.190 nan 0.000 0.425 203 L N 6.375 127.606 121.223 0.013 0.000 2.294 203 L HA 0.652 4.991 4.340 -0.002 0.000 0.283 203 L C -0.422 176.460 176.870 0.020 0.000 1.015 203 L CA 0.033 54.889 54.840 0.027 0.000 0.831 203 L CB 1.532 43.621 42.059 0.050 0.000 1.217 203 L HN 0.458 nan 8.230 nan 0.000 0.420 204 V N 6.261 126.182 119.914 0.011 0.000 2.498 204 V HA 0.413 4.532 4.120 -0.002 0.000 0.279 204 V C -0.159 175.888 176.094 -0.078 0.000 1.048 204 V CA -0.385 61.893 62.300 -0.035 0.000 0.967 204 V CB 1.222 33.031 31.823 -0.023 0.000 0.988 204 V HN 0.537 nan 8.190 nan 0.000 0.473 205 L N 3.753 124.885 121.223 -0.151 0.000 2.385 205 L HA 0.455 4.794 4.340 -0.002 0.000 0.273 205 L C 0.011 176.788 176.870 -0.155 0.000 0.990 205 L CA -0.180 54.589 54.840 -0.118 0.000 0.821 205 L CB 1.775 43.765 42.059 -0.115 0.000 1.279 205 L HN 0.600 nan 8.230 nan 0.000 0.412 206 D N 2.895 123.240 120.400 -0.092 0.000 2.359 206 D HA 0.177 4.816 4.640 -0.002 0.000 0.250 206 D C 0.284 176.547 176.300 -0.063 0.000 1.264 206 D CA 0.099 54.048 54.000 -0.085 0.000 0.911 206 D CB 1.373 42.146 40.800 -0.044 0.000 1.056 206 D HN 0.658 nan 8.370 nan 0.000 0.499 207 A N 3.941 126.708 122.820 -0.090 0.000 2.411 207 A HA 0.044 4.363 4.320 -0.002 0.000 0.251 207 A C 0.695 178.266 177.584 -0.022 0.000 1.317 207 A CA -0.274 51.734 52.037 -0.049 0.000 0.904 207 A CB 0.162 19.118 19.000 -0.072 0.000 0.993 207 A HN 0.433 nan 8.150 nan 0.000 0.504 208 D N 0.626 121.013 120.400 -0.022 0.000 2.690 208 D HA 0.225 4.864 4.640 -0.002 0.000 0.236 208 D C -0.010 176.294 176.300 0.006 0.000 1.218 208 D CA 0.065 54.059 54.000 -0.010 0.000 0.829 208 D CB -0.134 40.656 40.800 -0.017 0.000 1.009 208 D HN 0.410 nan 8.370 nan 0.000 0.482 209 L N -0.450 120.784 121.223 0.018 0.000 3.573 209 L HA -0.341 3.998 4.340 -0.002 0.000 0.578 209 L C 0.246 177.132 176.870 0.026 0.000 1.299 209 L CA 0.565 55.424 54.840 0.031 0.000 0.914 209 L CB -2.380 39.696 42.059 0.028 0.000 1.563 209 L HN 0.458 nan 8.230 nan 0.000 0.860 210 N N 0.000 118.716 118.700 0.027 0.000 1.763 210 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 210 N CA 0.000 nan 53.050 nan 0.000 0.885 210 N CB 0.000 nan 38.487 nan 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667