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 2j7a_1_O DATA FIRST_RESID 15 DATA SEQUENCE LVLGGATLGV VALATVAFGM KYTDQRPFCT SCHIMNPVGV THKLSGHANI DATA SEQUENCE SCNDCHAPHN LLAKLPFKAI AGARDVYMNT LGHPGDLILA GMETKEVVNA DATA SEQUENCE NCKACHTMTN VEVASMEAKK YCTDCHRNVQ HMRMKPISTR EVAD 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.869 176.870 -0.002 0.000 1.165 15 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 15 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 16 V N -0.324 119.589 119.914 -0.002 0.000 3.263 16 V HA 0.071 4.191 4.120 0.000 0.000 0.248 16 V C 1.589 177.682 176.094 -0.002 0.000 1.145 16 V CA 0.663 62.962 62.300 -0.002 0.000 1.107 16 V CB 0.853 32.675 31.823 -0.001 0.000 0.797 16 V HN 0.218 nan 8.190 nan 0.000 0.467 17 L N 1.056 122.277 121.223 -0.002 0.000 2.599 17 L HA 0.300 4.640 4.340 0.000 0.000 0.230 17 L C 1.829 178.697 176.870 -0.004 0.000 1.141 17 L CA 1.239 56.077 54.840 -0.003 0.000 0.877 17 L CB -0.135 41.922 42.059 -0.003 0.000 1.009 17 L HN 0.276 nan 8.230 nan 0.000 0.447 18 G N -2.028 106.770 108.800 -0.003 0.000 2.724 18 G HA2 0.021 3.981 3.960 0.000 0.000 0.205 18 G HA3 0.021 3.981 3.960 0.000 0.000 0.205 18 G C 1.398 176.296 174.900 -0.004 0.000 1.112 18 G CA 0.418 45.516 45.100 -0.004 0.000 0.793 18 G HN 0.402 nan 8.290 nan 0.000 0.526 19 G N 1.024 109.822 108.800 -0.003 0.000 2.464 19 G HA2 0.197 4.157 3.960 0.000 0.000 0.217 19 G HA3 0.197 4.157 3.960 0.000 0.000 0.217 19 G C 1.835 176.734 174.900 -0.002 0.000 1.138 19 G CA 1.340 46.438 45.100 -0.002 0.000 0.793 19 G HN 0.540 nan 8.290 nan 0.000 0.539 20 A N 0.408 123.226 122.820 -0.002 0.000 2.014 20 A HA 0.094 4.414 4.320 0.000 0.000 0.218 20 A C 2.380 179.962 177.584 -0.003 0.000 1.163 20 A CA 2.019 54.054 52.037 -0.002 0.000 0.652 20 A CB -0.452 18.547 19.000 -0.002 0.000 0.808 20 A HN 0.233 nan 8.150 nan 0.000 0.449 21 T N 0.169 114.721 114.554 -0.004 0.000 3.085 21 T HA 0.127 4.477 4.350 0.000 0.000 0.263 21 T C 1.570 176.266 174.700 -0.007 0.000 1.127 21 T CA 0.698 62.794 62.100 -0.006 0.000 1.103 21 T CB -0.151 68.712 68.868 -0.008 0.000 0.921 21 T HN 0.356 nan 8.240 nan 0.000 0.510 22 L N 0.514 121.734 121.223 -0.005 0.000 2.127 22 L HA 0.207 4.547 4.340 0.000 0.000 0.203 22 L C 2.902 179.770 176.870 -0.003 0.000 1.080 22 L CA 0.930 55.767 54.840 -0.005 0.000 0.768 22 L CB -0.658 41.399 42.059 -0.004 0.000 0.924 22 L HN 0.304 nan 8.230 nan 0.000 0.444 23 G N -0.220 108.579 108.800 -0.001 0.000 2.598 23 G HA2 -0.104 3.856 3.960 0.000 0.000 0.215 23 G HA3 -0.104 3.856 3.960 0.000 0.000 0.215 23 G C 1.323 176.224 174.900 0.002 0.000 1.131 23 G CA 0.940 46.041 45.100 0.001 0.000 0.785 23 G HN 0.339 nan 8.290 nan 0.000 0.539 24 V N -1.081 118.832 119.914 -0.001 0.000 3.621 24 V HA 0.285 4.405 4.120 0.000 0.000 0.285 24 V C 1.709 177.801 176.094 -0.004 0.000 1.346 24 V CA 0.792 63.092 62.300 -0.001 0.000 1.104 24 V CB 0.275 32.097 31.823 -0.002 0.000 0.913 24 V HN 0.277 nan 8.190 nan 0.000 0.432 25 V N -3.154 116.757 119.914 -0.006 0.000 3.612 25 V HA 0.617 4.737 4.120 0.000 0.000 0.268 25 V C 2.252 178.343 176.094 -0.005 0.000 1.365 25 V CA 1.034 63.327 62.300 -0.012 0.000 1.044 25 V CB 0.007 31.817 31.823 -0.020 0.000 0.820 25 V HN 0.346 nan 8.190 nan 0.000 0.444 26 A N 0.290 123.110 122.820 -0.000 0.000 2.072 26 A HA 0.312 4.632 4.320 0.000 0.000 0.216 26 A C 2.077 179.669 177.584 0.013 0.000 1.156 26 A CA 1.296 53.336 52.037 0.005 0.000 0.701 26 A CB -0.217 18.785 19.000 0.004 0.000 0.816 26 A HN 0.425 nan 8.150 nan 0.000 0.458 27 L N -1.398 119.833 121.223 0.013 0.000 2.298 27 L HA 0.107 4.447 4.340 0.000 0.000 0.209 27 L C 2.720 179.609 176.870 0.031 0.000 1.084 27 L CA 1.379 56.230 54.840 0.020 0.000 0.816 27 L CB -0.746 41.322 42.059 0.015 0.000 0.967 27 L HN 0.429 nan 8.230 nan 0.000 0.460 28 A N -0.850 121.986 122.820 0.027 0.000 2.014 28 A HA -0.111 4.209 4.320 0.000 0.000 0.218 28 A C 2.225 179.848 177.584 0.065 0.000 1.163 28 A CA 1.742 53.803 52.037 0.039 0.000 0.652 28 A CB -0.429 18.579 19.000 0.014 0.000 0.808 28 A HN 0.322 nan 8.150 nan 0.000 0.449 29 T N -0.782 113.799 114.554 0.044 0.000 2.851 29 T HA -0.050 4.300 4.350 0.000 0.000 0.262 29 T C 1.841 176.602 174.700 0.102 0.000 1.043 29 T CA 1.410 63.547 62.100 0.061 0.000 1.140 29 T CB -0.191 68.687 68.868 0.017 0.000 0.872 29 T HN 0.111 nan 8.240 nan 0.000 0.446 30 V N 1.574 121.526 119.914 0.064 0.000 2.515 30 V HA -0.089 4.031 4.120 0.000 0.000 0.250 30 V C 2.692 178.819 176.094 0.055 0.000 1.058 30 V CA 1.613 63.943 62.300 0.051 0.000 1.064 30 V CB -0.846 30.995 31.823 0.030 0.000 0.675 30 V HN 0.499 nan 8.190 nan 0.000 0.461 31 A N -0.875 121.989 122.820 0.072 0.000 1.930 31 A HA -0.107 4.213 4.320 0.000 0.000 0.215 31 A C 2.031 179.669 177.584 0.090 0.000 1.176 31 A CA 1.296 53.372 52.037 0.064 0.000 0.632 31 A CB -0.537 18.498 19.000 0.059 0.000 0.819 31 A HN 0.532 nan 8.150 nan 0.000 0.445 32 F N 1.246 121.196 119.950 0.000 0.000 2.186 32 F HA 0.063 4.590 4.527 0.000 0.000 0.299 32 F C 2.162 177.975 175.800 0.023 0.000 1.090 32 F CA 1.365 59.372 58.000 0.011 0.000 1.307 32 F CB -0.497 38.498 39.000 -0.009 0.000 1.019 32 F HN 0.187 nan 8.300 nan 0.000 0.489 33 G N 0.508 109.376 108.800 0.113 0.000 2.422 33 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 33 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 33 G C 1.670 176.510 174.900 -0.099 0.000 1.146 33 G CA 0.864 45.968 45.100 0.007 0.000 0.769 33 G HN 0.375 nan 8.290 nan 0.000 0.547 34 M N -0.408 119.148 119.600 -0.073 0.000 2.200 34 M HA 0.049 4.529 4.480 0.000 0.000 0.265 34 M C 2.485 178.716 176.300 -0.115 0.000 1.066 34 M CA 1.211 56.462 55.300 -0.083 0.000 1.127 34 M CB -0.048 32.531 32.600 -0.035 0.000 1.379 34 M HN 0.171 nan 8.290 nan 0.000 0.420 35 K N -0.125 120.193 120.400 -0.138 0.000 2.116 35 K HA -0.137 4.183 4.320 0.000 0.000 0.203 35 K C 1.667 178.143 176.600 -0.207 0.000 1.052 35 K CA 1.197 57.396 56.287 -0.148 0.000 0.952 35 K CB -0.489 31.936 32.500 -0.125 0.000 0.729 35 K HN 0.234 nan 8.250 nan 0.000 0.446 36 Y N 0.151 120.173 120.300 -0.463 0.000 2.274 36 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 36 Y C 1.726 177.431 175.900 -0.326 0.000 1.145 36 Y CA 1.803 59.630 58.100 -0.456 0.000 1.203 36 Y CB -0.009 38.062 38.460 -0.649 0.000 0.984 36 Y HN 0.031 nan 8.280 nan 0.000 0.533 37 T N -0.470 113.867 114.554 -0.362 0.000 3.144 37 T HA -0.001 4.349 4.350 0.000 0.000 0.249 37 T C 0.579 175.112 174.700 -0.278 0.000 1.089 37 T CA 0.628 62.308 62.100 -0.700 0.000 0.989 37 T CB -0.243 68.183 68.868 -0.735 0.000 0.992 37 T HN 0.311 nan 8.240 nan 0.000 0.540 38 D N 0.660 120.975 120.400 -0.143 0.000 2.379 38 D HA 0.169 4.809 4.640 0.000 0.000 0.208 38 D C 0.685 176.988 176.300 0.004 0.000 1.065 38 D CA 0.287 54.274 54.000 -0.022 0.000 0.848 38 D CB 0.536 41.314 40.800 -0.036 0.000 0.949 38 D HN 0.489 nan 8.370 nan 0.000 0.509 39 Q N -0.019 119.755 119.800 -0.043 0.000 2.248 39 Q HA 0.360 4.700 4.340 0.000 0.000 0.263 39 Q C 1.043 177.042 176.000 -0.002 0.000 1.007 39 Q CA -0.724 55.049 55.803 -0.049 0.000 0.877 39 Q CB 2.415 31.059 28.738 -0.157 0.000 1.315 39 Q HN -0.151 nan 8.270 nan 0.000 0.454 40 R N 1.211 121.733 120.500 0.037 0.000 2.103 40 R HA -0.156 4.184 4.340 0.000 0.000 0.242 40 R C -1.019 175.287 176.300 0.009 0.000 1.142 40 R CA 1.917 58.056 56.100 0.065 0.000 0.960 40 R CB -0.926 29.483 30.300 0.182 0.000 0.858 40 R HN 0.462 nan 8.270 nan 0.000 0.439 41 P HA -0.119 nan 4.420 nan 0.000 0.217 41 P C 1.019 178.306 177.300 -0.022 0.000 1.151 41 P CA 0.950 64.037 63.100 -0.021 0.000 0.828 41 P CB -0.248 31.439 31.700 -0.022 0.000 0.788 42 F N 0.391 120.211 119.950 -0.218 0.000 2.084 42 F HA -0.214 4.313 4.527 0.000 0.000 0.296 42 F C 2.006 177.758 175.800 -0.080 0.000 1.111 42 F CA 1.456 59.368 58.000 -0.147 0.000 1.224 42 F CB -1.110 37.754 39.000 -0.227 0.000 0.991 42 F HN -0.099 nan 8.300 nan 0.000 0.471 43 C N 0.521 119.663 119.300 -0.265 0.000 2.401 43 C HA -0.206 4.254 4.460 0.000 0.000 0.276 43 C C 2.546 177.355 174.990 -0.301 0.000 1.233 43 C CA 1.887 60.700 59.018 -0.341 0.000 1.753 43 C CB -1.872 25.796 27.740 -0.121 0.000 2.029 43 C HN 0.703 nan 8.230 nan 0.000 0.478 44 T N -0.651 113.797 114.554 -0.177 0.000 3.272 44 T HA 0.047 4.397 4.350 0.000 0.000 0.250 44 T C 1.278 175.909 174.700 -0.116 0.000 1.082 44 T CA 0.881 62.910 62.100 -0.119 0.000 0.968 44 T CB -0.366 68.476 68.868 -0.042 0.000 1.015 44 T HN 0.652 nan 8.240 nan 0.000 0.563 45 S N -0.287 115.298 115.700 -0.191 0.000 2.453 45 S HA 0.065 4.535 4.470 0.000 0.000 0.231 45 S C 0.893 175.411 174.600 -0.136 0.000 1.005 45 S CA -0.455 57.661 58.200 -0.140 0.000 0.949 45 S CB -0.759 62.343 63.200 -0.163 0.000 0.774 45 S HN 0.607 nan 8.310 nan 0.000 0.510 46 C N 4.081 123.262 119.300 -0.198 0.000 2.285 46 C HA 0.423 4.883 4.460 0.000 0.000 0.335 46 C C 1.929 176.813 174.990 -0.177 0.000 1.267 46 C CA -0.763 58.129 59.018 -0.210 0.000 1.762 46 C CB -0.204 27.382 27.740 -0.257 0.000 2.365 46 C HN 0.670 nan 8.230 nan 0.000 0.527 47 H N 1.802 120.826 119.070 -0.077 0.000 2.489 47 H HA -0.112 4.444 4.556 0.000 0.000 0.293 47 H C 1.850 177.140 175.328 -0.063 0.000 1.066 47 H CA 1.503 57.515 56.048 -0.060 0.000 1.305 47 H CB 0.003 29.738 29.762 -0.043 0.000 1.386 47 H HN 0.752 nan 8.280 nan 0.000 0.551 48 I N 0.681 121.106 120.570 -0.243 0.000 2.567 48 I HA -0.216 3.954 4.170 0.000 0.000 0.257 48 I C 1.464 177.523 176.117 -0.097 0.000 1.184 48 I CA 0.821 62.046 61.300 -0.125 0.000 1.451 48 I CB 0.027 37.902 38.000 -0.209 0.000 1.089 48 I HN 0.189 nan 8.210 nan 0.000 0.441 49 M N 0.293 119.822 119.600 -0.119 0.000 2.495 49 M HA 0.029 4.509 4.480 0.000 0.000 0.237 49 M C 1.507 177.760 176.300 -0.079 0.000 1.131 49 M CA 0.539 55.765 55.300 -0.124 0.000 1.032 49 M CB -1.123 31.380 32.600 -0.162 0.000 1.513 49 M HN 0.495 nan 8.290 nan 0.000 0.488 50 N N 0.374 119.055 118.700 -0.032 0.000 2.422 50 N HA -0.001 4.739 4.740 0.000 0.000 0.181 50 N C -1.490 174.024 175.510 0.007 0.000 1.080 50 N CA -0.030 53.018 53.050 -0.004 0.000 0.893 50 N CB -0.687 37.808 38.487 0.014 0.000 0.973 50 N HN 0.132 nan 8.380 nan 0.000 0.456 51 P HA -0.105 nan 4.420 nan 0.000 0.216 51 P C 2.151 179.455 177.300 0.007 0.000 1.153 51 P CA 1.214 64.317 63.100 0.004 0.000 0.848 51 P CB -0.166 31.529 31.700 -0.009 0.000 0.787 52 V N -2.536 117.329 119.914 -0.082 0.000 2.594 52 V HA -0.084 4.036 4.120 0.000 0.000 0.253 52 V C 2.198 178.357 176.094 0.109 0.000 1.069 52 V CA 2.245 64.452 62.300 -0.155 0.000 1.082 52 V CB -2.127 29.356 31.823 -0.567 0.000 0.680 52 V HN 0.102 nan 8.190 nan 0.000 0.469 53 G N 0.162 109.003 108.800 0.068 0.000 2.394 53 G HA2 -0.125 3.835 3.960 0.000 0.000 0.215 53 G HA3 -0.125 3.835 3.960 0.000 0.000 0.215 53 G C 1.539 176.527 174.900 0.148 0.000 1.165 53 G CA 1.139 46.316 45.100 0.129 0.000 0.784 53 G HN 0.423 nan 8.290 nan 0.000 0.535 54 V N 1.902 121.875 119.914 0.099 0.000 2.255 54 V HA -0.231 3.889 4.120 0.000 0.000 0.247 54 V C 3.404 179.562 176.094 0.106 0.000 1.051 54 V CA 2.654 65.003 62.300 0.081 0.000 1.018 54 V CB -1.161 30.696 31.823 0.056 0.000 0.641 54 V HN 0.652 nan 8.190 nan 0.000 0.445 55 T N -1.926 112.720 114.554 0.153 0.000 2.788 55 T HA -0.306 4.044 4.350 0.000 0.000 0.268 55 T C 1.839 176.661 174.700 0.203 0.000 1.044 55 T CA 1.862 64.068 62.100 0.176 0.000 1.139 55 T CB -0.635 68.374 68.868 0.235 0.000 0.867 55 T HN 0.592 nan 8.240 nan 0.000 0.454 56 H N 1.977 121.148 119.070 0.168 0.000 2.289 56 H HA -0.004 4.552 4.556 0.000 0.000 0.296 56 H C 2.307 177.683 175.328 0.080 0.000 1.091 56 H CA 2.262 58.380 56.048 0.117 0.000 1.274 56 H CB -0.420 29.435 29.762 0.154 0.000 1.364 56 H HN 0.425 nan 8.280 nan 0.000 0.490 57 K N -0.702 119.664 120.400 -0.058 0.000 2.283 57 K HA -0.069 4.251 4.320 0.000 0.000 0.202 57 K C 1.389 177.944 176.600 -0.076 0.000 1.048 57 K CA 0.794 57.001 56.287 -0.133 0.000 0.948 57 K CB 0.061 32.536 32.500 -0.041 0.000 0.742 57 K HN 0.203 nan 8.250 nan 0.000 0.458 58 L N 0.534 121.746 121.223 -0.018 0.000 2.509 58 L HA 0.058 4.398 4.340 0.000 0.000 0.222 58 L C 0.954 177.820 176.870 -0.007 0.000 1.123 58 L CA 0.591 55.428 54.840 -0.004 0.000 0.856 58 L CB -0.052 42.020 42.059 0.022 0.000 0.985 58 L HN 0.103 nan 8.230 nan 0.000 0.456 59 S N -2.180 113.516 115.700 -0.007 0.000 2.730 59 S HA 0.487 4.957 4.470 0.000 0.000 0.284 59 S C 1.437 176.021 174.600 -0.027 0.000 1.153 59 S CA -0.140 58.068 58.200 0.013 0.000 0.995 59 S CB 1.080 64.327 63.200 0.078 0.000 1.058 59 S HN 0.127 nan 8.310 nan 0.000 0.552 60 G N -0.611 108.157 108.800 -0.054 0.000 2.479 60 G HA2 -0.131 3.829 3.960 0.000 0.000 0.220 60 G HA3 -0.131 3.829 3.960 0.000 0.000 0.220 60 G C 0.748 175.504 174.900 -0.240 0.000 1.115 60 G CA 0.689 45.691 45.100 -0.163 0.000 0.757 60 G HN 0.902 nan 8.290 nan 0.000 0.560 61 H N -0.331 118.744 119.070 0.008 0.000 2.519 61 H HA 0.495 5.051 4.556 0.000 0.000 0.289 61 H C 2.319 177.632 175.328 -0.025 0.000 1.040 61 H CA 0.154 56.232 56.048 0.049 0.000 1.165 61 H CB 0.519 30.354 29.762 0.122 0.000 1.462 61 H HN 0.325 nan 8.280 nan 0.000 0.555 62 A N 1.022 123.775 122.820 -0.111 0.000 1.948 62 A HA -0.215 4.105 4.320 0.000 0.000 0.220 62 A C 1.718 179.163 177.584 -0.231 0.000 1.177 62 A CA 1.642 53.460 52.037 -0.364 0.000 0.636 62 A CB -0.097 18.771 19.000 -0.220 0.000 0.815 62 A HN 0.357 nan 8.150 nan 0.000 0.449 63 N N -0.282 118.381 118.700 -0.062 0.000 2.314 63 N HA 0.197 4.937 4.740 0.000 0.000 0.200 63 N C 0.071 175.614 175.510 0.054 0.000 1.135 63 N CA 0.290 53.336 53.050 -0.007 0.000 0.835 63 N CB -0.081 38.399 38.487 -0.012 0.000 0.989 63 N HN 0.787 nan 8.380 nan 0.000 0.478 64 I N -2.332 118.317 120.570 0.132 0.000 2.648 64 I HA 0.509 4.679 4.170 0.000 0.000 0.304 64 I C 0.652 176.909 176.117 0.234 0.000 1.009 64 I CA -1.103 60.291 61.300 0.157 0.000 1.114 64 I CB 1.761 39.859 38.000 0.163 0.000 1.293 64 I HN -0.150 nan 8.210 nan 0.000 0.449 65 S N 3.251 119.029 115.700 0.131 0.000 2.600 65 S HA 0.127 4.597 4.470 0.000 0.000 0.265 65 S C 1.137 175.761 174.600 0.040 0.000 1.325 65 S CA -0.422 57.841 58.200 0.106 0.000 1.002 65 S CB 1.065 64.287 63.200 0.036 0.000 0.921 65 S HN 0.894 nan 8.310 nan 0.000 0.554 66 C N 1.482 120.765 119.300 -0.029 0.000 2.398 66 C HA -0.065 4.395 4.460 0.000 0.000 0.276 66 C C 2.495 177.548 174.990 0.105 0.000 1.222 66 C CA 0.845 59.836 59.018 -0.046 0.000 1.746 66 C CB -1.735 25.982 27.740 -0.038 0.000 2.039 66 C HN 0.894 nan 8.230 nan 0.000 0.470 67 N N 0.792 119.547 118.700 0.092 0.000 2.461 67 N HA -0.037 4.703 4.740 0.000 0.000 0.188 67 N C 0.897 176.463 175.510 0.094 0.000 1.134 67 N CA 0.607 53.726 53.050 0.115 0.000 0.878 67 N CB -0.480 38.067 38.487 0.101 0.000 0.972 67 N HN 0.506 nan 8.380 nan 0.000 0.456 68 D N -0.742 119.704 120.400 0.077 0.000 2.264 68 D HA -0.032 4.608 4.640 0.000 0.000 0.208 68 D C 1.401 177.786 176.300 0.142 0.000 0.966 68 D CA 0.615 54.697 54.000 0.136 0.000 0.864 68 D CB 0.161 40.996 40.800 0.059 0.000 0.933 68 D HN 0.251 nan 8.370 nan 0.000 0.499 69 C N -1.065 118.221 119.300 -0.023 0.000 2.487 69 C HA 0.098 4.559 4.460 0.000 0.000 0.311 69 C C 2.237 177.057 174.990 -0.283 0.000 1.367 69 C CA -0.146 58.751 59.018 -0.203 0.000 1.865 69 C CB -0.399 27.137 27.740 -0.340 0.000 2.277 69 C HN 0.424 nan 8.230 nan 0.000 0.521 70 H N 0.430 119.473 119.070 -0.046 0.000 2.544 70 H HA 0.343 4.899 4.556 -0.000 0.000 0.269 70 H C 0.828 176.116 175.328 -0.068 0.000 0.970 70 H CA 1.143 57.183 56.048 -0.013 0.000 1.219 70 H CB 0.223 30.016 29.762 0.051 0.000 1.421 70 H HN 0.455 nan 8.280 nan 0.000 0.555 71 A N 1.173 123.948 122.820 -0.075 0.000 2.423 71 A HA 0.543 4.863 4.320 0.000 0.000 0.304 71 A C -2.562 174.798 177.584 -0.373 0.000 1.104 71 A CA -1.749 50.078 52.037 -0.350 0.000 0.757 71 A CB 1.366 20.361 19.000 -0.007 0.000 1.313 71 A HN -0.139 nan 8.150 nan 0.000 0.423 72 P HA 0.149 nan 4.420 nan 0.000 0.267 72 P C 0.111 177.369 177.300 -0.069 0.000 1.200 72 P CA 0.351 63.265 63.100 -0.310 0.000 0.772 72 P CB 0.266 31.806 31.700 -0.266 0.000 0.855 73 H N -0.189 118.811 119.070 -0.116 0.000 2.384 73 H HA -0.025 4.531 4.556 0.000 0.000 0.300 73 H C 1.065 176.361 175.328 -0.055 0.000 1.057 73 H CA -0.117 55.886 56.048 -0.076 0.000 1.370 73 H CB 0.080 29.801 29.762 -0.067 0.000 1.417 73 H HN 0.467 nan 8.280 nan 0.000 0.527 74 N N 1.988 120.732 118.700 0.072 0.000 2.315 74 N HA -0.125 4.615 4.740 0.000 0.000 0.270 74 N C 1.047 176.570 175.510 0.021 0.000 1.329 74 N CA -0.039 53.028 53.050 0.029 0.000 0.860 74 N CB 0.844 39.334 38.487 0.005 0.000 1.095 74 N HN 0.201 nan 8.380 nan 0.000 0.487 75 L N 5.470 126.705 121.223 0.020 0.000 2.042 75 L HA -0.179 4.161 4.340 0.000 0.000 0.210 75 L C 2.147 179.030 176.870 0.023 0.000 1.076 75 L CA 1.579 56.431 54.840 0.020 0.000 0.749 75 L CB -0.165 41.903 42.059 0.014 0.000 0.893 75 L HN 0.675 nan 8.230 nan 0.000 0.432 76 L N -1.585 119.650 121.223 0.020 0.000 2.201 76 L HA -0.112 4.228 4.340 0.000 0.000 0.212 76 L C 2.501 179.391 176.870 0.032 0.000 1.105 76 L CA 0.897 55.751 54.840 0.024 0.000 0.775 76 L CB -0.909 41.160 42.059 0.018 0.000 0.913 76 L HN 0.303 nan 8.230 nan 0.000 0.440 77 A N 0.120 122.956 122.820 0.027 0.000 1.935 77 A HA -0.136 4.184 4.320 0.000 0.000 0.214 77 A C 2.415 180.036 177.584 0.062 0.000 1.178 77 A CA 1.076 53.133 52.037 0.034 0.000 0.640 77 A CB -0.196 18.801 19.000 -0.005 0.000 0.825 77 A HN 0.259 nan 8.150 nan 0.000 0.447 78 K N -0.089 120.336 120.400 0.042 0.000 2.025 78 K HA -0.067 4.253 4.320 0.000 0.000 0.207 78 K C 1.844 178.515 176.600 0.119 0.000 1.049 78 K CA 1.339 57.662 56.287 0.060 0.000 0.933 78 K CB -0.342 32.180 32.500 0.036 0.000 0.714 78 K HN 0.417 nan 8.250 nan 0.000 0.438 79 L N 1.156 122.429 121.223 0.082 0.000 1.970 79 L HA -0.164 4.176 4.340 0.000 0.000 0.212 79 L C -0.776 176.147 176.870 0.088 0.000 1.071 79 L CA 1.406 56.290 54.840 0.072 0.000 0.751 79 L CB -1.493 40.593 42.059 0.045 0.000 0.889 79 L HN 0.249 nan 8.230 nan 0.000 0.432 80 P HA -0.283 nan 4.420 nan 0.000 0.214 80 P C 1.725 179.087 177.300 0.103 0.000 1.169 80 P CA 1.800 64.948 63.100 0.079 0.000 0.908 80 P CB -0.263 31.483 31.700 0.078 0.000 0.791 81 F N 1.235 121.192 119.950 0.011 0.000 2.091 81 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 81 F C 2.344 178.156 175.800 0.020 0.000 1.103 81 F CA 1.945 59.953 58.000 0.014 0.000 1.228 81 F CB -0.589 38.421 39.000 0.016 0.000 0.984 81 F HN -0.216 nan 8.300 nan 0.000 0.477 82 K N -0.221 120.355 120.400 0.293 0.000 2.057 82 K HA -0.124 4.196 4.320 0.000 0.000 0.207 82 K C 2.297 178.930 176.600 0.054 0.000 1.049 82 K CA 1.229 57.626 56.287 0.183 0.000 0.931 82 K CB -0.506 32.088 32.500 0.156 0.000 0.714 82 K HN 0.355 nan 8.250 nan 0.000 0.440 83 A N 1.017 123.858 122.820 0.035 0.000 1.898 83 A HA -0.121 4.199 4.320 0.000 0.000 0.216 83 A C 2.072 179.637 177.584 -0.031 0.000 1.181 83 A CA 1.237 53.279 52.037 0.008 0.000 0.620 83 A CB -0.539 18.469 19.000 0.013 0.000 0.819 83 A HN 0.197 nan 8.150 nan 0.000 0.442 84 I N -0.217 120.309 120.570 -0.072 0.000 2.226 84 I HA -0.270 3.900 4.170 0.000 0.000 0.245 84 I C 2.930 178.949 176.117 -0.163 0.000 1.100 84 I CA 1.053 62.281 61.300 -0.120 0.000 1.374 84 I CB -0.305 37.602 38.000 -0.154 0.000 1.057 84 I HN 0.359 nan 8.210 nan 0.000 0.413 85 A N 0.887 123.564 122.820 -0.238 0.000 1.898 85 A HA -0.070 4.250 4.320 0.000 0.000 0.216 85 A C 2.445 179.976 177.584 -0.087 0.000 1.181 85 A CA 1.704 53.603 52.037 -0.231 0.000 0.620 85 A CB -1.351 17.457 19.000 -0.320 0.000 0.819 85 A HN 0.443 nan 8.150 nan 0.000 0.442 86 G N -0.338 108.446 108.800 -0.027 0.000 2.418 86 G HA2 -0.009 3.951 3.960 0.000 0.000 0.217 86 G HA3 -0.009 3.951 3.960 0.000 0.000 0.217 86 G C 1.763 176.674 174.900 0.020 0.000 1.158 86 G CA 1.567 46.687 45.100 0.034 0.000 0.771 86 G HN 0.765 nan 8.290 nan 0.000 0.545 87 A N 1.096 123.915 122.820 -0.001 0.000 1.851 87 A HA -0.079 4.241 4.320 0.000 0.000 0.216 87 A C 2.433 180.027 177.584 0.017 0.000 1.195 87 A CA 1.864 53.903 52.037 0.004 0.000 0.622 87 A CB -0.550 18.436 19.000 -0.023 0.000 0.831 87 A HN 0.357 nan 8.150 nan 0.000 0.444 88 R N -0.439 120.048 120.500 -0.022 0.000 2.113 88 R HA -0.181 4.159 4.340 0.000 0.000 0.244 88 R C 1.755 178.084 176.300 0.048 0.000 1.142 88 R CA 1.738 57.838 56.100 -0.001 0.000 0.953 88 R CB -0.589 29.679 30.300 -0.054 0.000 0.860 88 R HN 0.518 nan 8.270 nan 0.000 0.438 89 D N -0.054 120.346 120.400 -0.001 0.000 2.117 89 D HA -0.085 4.555 4.640 0.000 0.000 0.198 89 D C 2.012 178.298 176.300 -0.024 0.000 0.982 89 D CA 0.859 54.844 54.000 -0.025 0.000 0.828 89 D CB -0.193 40.574 40.800 -0.055 0.000 0.967 89 D HN -0.006 nan 8.370 nan 0.000 0.464 90 V N 0.666 120.581 119.914 0.002 0.000 2.343 90 V HA -0.262 3.858 4.120 0.000 0.000 0.247 90 V C 2.193 178.291 176.094 0.007 0.000 1.051 90 V CA 1.380 63.678 62.300 -0.003 0.000 1.036 90 V CB -0.612 31.226 31.823 0.024 0.000 0.654 90 V HN 0.212 nan 8.190 nan 0.000 0.451 91 Y N -0.187 120.075 120.300 -0.063 0.000 2.145 91 Y HA -0.268 4.282 4.550 0.000 0.000 0.286 91 Y C 2.502 178.347 175.900 -0.092 0.000 1.145 91 Y CA 1.911 59.969 58.100 -0.070 0.000 1.148 91 Y CB -0.143 38.281 38.460 -0.060 0.000 0.981 91 Y HN 0.115 nan 8.280 nan 0.000 0.507 92 M N 0.138 119.712 119.600 -0.043 0.000 2.296 92 M HA -0.169 4.311 4.480 0.000 0.000 0.265 92 M C 1.628 177.797 176.300 -0.218 0.000 1.064 92 M CA 1.335 56.548 55.300 -0.145 0.000 1.109 92 M CB -1.373 31.214 32.600 -0.022 0.000 1.396 92 M HN 0.358 nan 8.290 nan 0.000 0.430 93 N N -0.112 118.478 118.700 -0.183 0.000 2.463 93 N HA -0.057 4.683 4.740 0.000 0.000 0.181 93 N C 1.324 176.714 175.510 -0.200 0.000 1.078 93 N CA 1.316 54.255 53.050 -0.185 0.000 0.902 93 N CB 0.335 38.724 38.487 -0.163 0.000 0.970 93 N HN 0.486 nan 8.380 nan 0.000 0.451 94 T N -3.232 111.171 114.554 -0.252 0.000 3.311 94 T HA 0.200 4.550 4.350 0.000 0.000 0.239 94 T C 1.552 176.046 174.700 -0.345 0.000 0.976 94 T CA -0.048 61.910 62.100 -0.236 0.000 1.283 94 T CB -0.213 68.554 68.868 -0.169 0.000 1.113 94 T HN -0.018 nan 8.240 nan 0.000 0.392 95 L N 1.214 122.109 121.223 -0.547 0.000 2.463 95 L HA 0.463 4.803 4.340 0.000 0.000 0.219 95 L C 1.754 178.120 176.870 -0.841 0.000 1.088 95 L CA 0.025 54.483 54.840 -0.635 0.000 0.849 95 L CB -0.342 41.360 42.059 -0.594 0.000 1.012 95 L HN 0.459 nan 8.230 nan 0.000 0.468 96 G N -1.189 107.034 108.800 -0.961 0.000 2.582 96 G HA2 0.293 4.253 3.960 0.000 0.000 0.283 96 G HA3 0.293 4.253 3.960 0.000 0.000 0.283 96 G C -1.165 173.329 174.900 -0.677 0.000 1.270 96 G CA -0.296 44.410 45.100 -0.657 0.000 0.998 96 G HN 0.330 nan 8.290 nan 0.000 0.499 97 H N 0.583 119.601 119.070 -0.087 0.000 2.716 97 H HA 0.323 4.879 4.556 0.000 0.000 0.260 97 H C -2.023 173.283 175.328 -0.037 0.000 1.280 97 H CA -1.131 54.882 56.048 -0.059 0.000 1.506 97 H CB 0.817 30.555 29.762 -0.040 0.000 1.514 97 H HN 0.356 nan 8.280 nan 0.000 0.502 98 P HA 0.125 nan 4.420 nan 0.000 0.269 98 P C 0.844 178.161 177.300 0.028 0.000 1.209 98 P CA -0.191 62.918 63.100 0.014 0.000 0.776 98 P CB 1.196 32.882 31.700 -0.024 0.000 0.876 99 G N 1.245 110.057 108.800 0.020 0.000 2.494 99 G HA2 0.051 4.011 3.960 0.000 0.000 0.270 99 G HA3 0.051 4.011 3.960 0.000 0.000 0.270 99 G C 0.378 175.284 174.900 0.009 0.000 1.423 99 G CA -0.296 44.814 45.100 0.017 0.000 1.055 99 G HN 0.399 nan 8.290 nan 0.000 0.536 100 D N -0.964 119.440 120.400 0.007 0.000 2.277 100 D HA 0.037 4.677 4.640 0.000 0.000 0.208 100 D C 0.804 177.105 176.300 0.002 0.000 0.962 100 D CA 0.598 54.601 54.000 0.005 0.000 0.865 100 D CB 0.220 41.023 40.800 0.005 0.000 0.939 100 D HN -0.003 nan 8.370 nan 0.000 0.510 101 L N 1.141 122.365 121.223 0.001 0.000 2.313 101 L HA 0.422 4.762 4.340 0.000 0.000 0.283 101 L C -0.461 176.405 176.870 -0.007 0.000 1.013 101 L CA -0.563 54.276 54.840 -0.002 0.000 0.816 101 L CB 2.121 44.181 42.059 0.002 0.000 1.236 101 L HN -0.289 nan 8.230 nan 0.000 0.419 102 I N 5.156 125.716 120.570 -0.017 0.000 2.354 102 I HA 0.425 4.595 4.170 0.000 0.000 0.286 102 I C -0.503 175.598 176.117 -0.026 0.000 1.007 102 I CA -0.107 61.177 61.300 -0.028 0.000 1.167 102 I CB 1.123 39.093 38.000 -0.050 0.000 1.320 102 I HN 0.378 nan 8.210 nan 0.000 0.458 103 L N 4.869 126.083 121.223 -0.016 0.000 2.350 103 L HA 0.802 5.142 4.340 0.000 0.000 0.260 103 L C 0.076 176.943 176.870 -0.005 0.000 1.015 103 L CA -1.005 53.830 54.840 -0.008 0.000 0.821 103 L CB 1.954 44.014 42.059 0.001 0.000 1.370 103 L HN 0.571 nan 8.230 nan 0.000 0.416 104 A N 0.313 123.135 122.820 0.004 0.000 2.340 104 A HA 0.667 4.987 4.320 0.000 0.000 0.268 104 A C 0.331 177.921 177.584 0.010 0.000 1.100 104 A CA 0.190 52.236 52.037 0.015 0.000 0.803 104 A CB 0.615 19.636 19.000 0.035 0.000 1.043 104 A HN 0.787 nan 8.150 nan 0.000 0.488 105 G N -0.003 108.808 108.800 0.019 0.000 2.588 105 G HA2 0.414 4.374 3.960 0.000 0.000 0.281 105 G HA3 0.414 4.374 3.960 0.000 0.000 0.281 105 G C 0.910 175.829 174.900 0.031 0.000 1.236 105 G CA -0.584 44.530 45.100 0.022 0.000 0.969 105 G HN 0.560 nan 8.290 nan 0.000 0.504 106 M N -0.619 119.008 119.600 0.045 0.000 2.159 106 M HA -0.069 4.411 4.480 0.000 0.000 0.263 106 M C 2.170 178.519 176.300 0.080 0.000 1.063 106 M CA 1.294 56.635 55.300 0.068 0.000 1.110 106 M CB -1.115 31.532 32.600 0.078 0.000 1.374 106 M HN 0.801 nan 8.290 nan 0.000 0.411 107 E N 0.745 120.996 120.200 0.086 0.000 2.049 107 E HA -0.194 4.156 4.350 0.000 0.000 0.198 107 E C 1.907 178.611 176.600 0.172 0.000 1.007 107 E CA 2.801 59.282 56.400 0.135 0.000 0.809 107 E CB -0.198 29.583 29.700 0.134 0.000 0.749 107 E HN 0.536 nan 8.360 nan 0.000 0.450 108 T N -1.640 113.010 114.554 0.161 0.000 2.951 108 T HA -0.052 4.299 4.350 0.000 0.000 0.268 108 T C 1.702 176.420 174.700 0.031 0.000 1.073 108 T CA 1.180 63.385 62.100 0.176 0.000 1.134 108 T CB -0.203 68.809 68.868 0.240 0.000 0.884 108 T HN 0.114 nan 8.240 nan 0.000 0.479 109 K N 0.418 120.795 120.400 -0.037 0.000 2.097 109 K HA -0.069 4.251 4.320 0.000 0.000 0.206 109 K C 2.452 178.981 176.600 -0.118 0.000 1.049 109 K CA 1.545 57.700 56.287 -0.220 0.000 0.933 109 K CB -0.121 32.163 32.500 -0.360 0.000 0.717 109 K HN 0.289 nan 8.250 nan 0.000 0.442 110 E N 0.676 120.899 120.200 0.038 0.000 2.072 110 E HA -0.126 4.224 4.350 0.000 0.000 0.190 110 E C 1.853 178.454 176.600 0.001 0.000 0.982 110 E CA 0.938 57.394 56.400 0.093 0.000 0.803 110 E CB -0.065 29.699 29.700 0.106 0.000 0.755 110 E HN 0.176 nan 8.360 nan 0.000 0.453 111 V N -1.192 118.693 119.914 -0.047 0.000 2.379 111 V HA -0.148 3.972 4.120 0.000 0.000 0.245 111 V C 2.091 178.070 176.094 -0.193 0.000 1.044 111 V CA 1.799 64.002 62.300 -0.163 0.000 1.036 111 V CB -0.615 31.013 31.823 -0.325 0.000 0.664 111 V HN 0.117 nan 8.190 nan 0.000 0.453 112 V N 1.585 121.389 119.914 -0.183 0.000 2.332 112 V HA -0.259 3.861 4.120 0.000 0.000 0.248 112 V C 2.652 178.651 176.094 -0.159 0.000 1.055 112 V CA 2.788 64.945 62.300 -0.239 0.000 1.038 112 V CB -1.475 30.170 31.823 -0.297 0.000 0.651 112 V HN 0.691 nan 8.190 nan 0.000 0.450 113 N N 0.405 119.056 118.700 -0.082 0.000 2.166 113 N HA -0.112 4.628 4.740 0.000 0.000 0.186 113 N C 1.740 177.241 175.510 -0.015 0.000 1.019 113 N CA 1.470 54.527 53.050 0.013 0.000 0.856 113 N CB -0.345 38.257 38.487 0.192 0.000 0.993 113 N HN 0.427 nan 8.380 nan 0.000 0.426 114 A N 0.191 122.978 122.820 -0.056 0.000 1.972 114 A HA -0.116 4.205 4.320 0.000 0.000 0.219 114 A C 1.936 179.436 177.584 -0.140 0.000 1.169 114 A CA 1.366 53.350 52.037 -0.088 0.000 0.635 114 A CB -0.473 18.458 19.000 -0.115 0.000 0.810 114 A HN 0.336 nan 8.150 nan 0.000 0.446 115 N N -0.099 118.484 118.700 -0.194 0.000 2.250 115 N HA -0.105 4.635 4.740 0.000 0.000 0.181 115 N C 1.713 177.168 175.510 -0.092 0.000 1.017 115 N CA 1.405 54.318 53.050 -0.229 0.000 0.866 115 N CB -0.880 37.427 38.487 -0.300 0.000 0.985 115 N HN 0.522 nan 8.380 nan 0.000 0.429 116 C N 1.629 120.900 119.300 -0.049 0.000 2.363 116 C HA -0.159 4.301 4.460 0.000 0.000 0.274 116 C C 2.486 177.520 174.990 0.074 0.000 1.183 116 C CA 0.788 59.837 59.018 0.052 0.000 1.771 116 C CB -0.927 26.842 27.740 0.049 0.000 2.059 116 C HN 0.519 nan 8.230 nan 0.000 0.455 117 K N 1.182 121.599 120.400 0.028 0.000 2.097 117 K HA -0.097 4.223 4.320 0.000 0.000 0.206 117 K C 2.212 178.811 176.600 -0.001 0.000 1.049 117 K CA 1.578 57.880 56.287 0.024 0.000 0.933 117 K CB -0.355 32.149 32.500 0.007 0.000 0.717 117 K HN 0.534 nan 8.250 nan 0.000 0.442 118 A N 0.436 123.238 122.820 -0.029 0.000 2.067 118 A HA -0.133 4.187 4.320 0.000 0.000 0.219 118 A C 2.034 179.597 177.584 -0.035 0.000 1.158 118 A CA 1.178 53.205 52.037 -0.017 0.000 0.661 118 A CB -0.436 18.563 19.000 -0.001 0.000 0.801 118 A HN 0.407 nan 8.150 nan 0.000 0.452 119 C N -2.185 117.050 119.300 -0.107 0.000 3.019 119 C HA 0.279 4.739 4.460 0.000 0.000 0.295 119 C C 1.089 175.809 174.990 -0.450 0.000 1.256 119 C CA -0.097 58.752 59.018 -0.282 0.000 1.706 119 C CB -0.720 26.800 27.740 -0.366 0.000 2.153 119 C HN 0.657 nan 8.230 nan 0.000 0.618 120 H N -0.487 118.588 119.070 0.007 0.000 2.665 120 H HA 0.155 4.711 4.556 0.000 0.000 0.248 120 H C 1.466 176.793 175.328 -0.002 0.000 1.175 120 H CA 0.089 56.135 56.048 -0.003 0.000 0.952 120 H CB -0.075 29.675 29.762 -0.020 0.000 1.883 120 H HN 0.209 nan 8.280 nan 0.000 0.623 121 T N 1.129 115.724 114.554 0.069 0.000 2.684 121 T HA -0.132 4.218 4.350 0.000 0.000 0.267 121 T C 2.198 176.926 174.700 0.047 0.000 1.036 121 T CA 1.105 63.233 62.100 0.046 0.000 1.148 121 T CB 0.095 68.975 68.868 0.021 0.000 0.863 121 T HN 0.178 nan 8.240 nan 0.000 0.436 122 M N 1.062 120.690 119.600 0.046 0.000 2.229 122 M HA -0.014 4.466 4.480 0.000 0.000 0.264 122 M C 2.501 178.827 176.300 0.043 0.000 1.063 122 M CA 1.253 56.576 55.300 0.037 0.000 1.114 122 M CB -1.782 30.836 32.600 0.029 0.000 1.387 122 M HN 0.204 nan 8.290 nan 0.000 0.420 123 T N 1.205 115.796 114.554 0.061 0.000 2.803 123 T HA -0.097 4.253 4.350 0.000 0.000 0.269 123 T C 1.488 176.211 174.700 0.039 0.000 1.052 123 T CA 1.159 63.288 62.100 0.047 0.000 1.136 123 T CB -0.155 68.739 68.868 0.043 0.000 0.864 123 T HN 0.399 nan 8.240 nan 0.000 0.467 124 N N 1.011 119.737 118.700 0.044 0.000 2.203 124 N HA 0.091 4.831 4.740 0.000 0.000 0.207 124 N C 1.735 177.262 175.510 0.029 0.000 1.130 124 N CA 0.212 53.285 53.050 0.038 0.000 0.861 124 N CB 0.760 39.275 38.487 0.047 0.000 1.005 124 N HN 0.365 nan 8.380 nan 0.000 0.507 125 V N -1.411 118.518 119.914 0.025 0.000 2.667 125 V HA 0.006 4.126 4.120 0.000 0.000 0.252 125 V C 1.339 177.442 176.094 0.014 0.000 1.065 125 V CA 1.339 63.650 62.300 0.018 0.000 1.083 125 V CB -0.373 31.459 31.823 0.016 0.000 0.692 125 V HN 0.078 nan 8.190 nan 0.000 0.468 126 E N -0.352 119.857 120.200 0.014 0.000 2.465 126 E HA 0.412 4.762 4.350 0.000 0.000 0.195 126 E C -0.375 176.231 176.600 0.010 0.000 1.028 126 E CA -0.113 56.293 56.400 0.011 0.000 0.899 126 E CB 1.420 31.126 29.700 0.010 0.000 1.032 126 E HN 0.457 nan 8.360 nan 0.000 0.468 127 V N 0.450 120.371 119.914 0.013 0.000 2.841 127 V HA 0.400 4.520 4.120 0.000 0.000 0.310 127 V C -0.551 175.549 176.094 0.011 0.000 1.090 127 V CA -0.626 61.681 62.300 0.012 0.000 0.930 127 V CB 1.951 33.784 31.823 0.016 0.000 1.014 127 V HN 0.095 nan 8.190 nan 0.000 0.425 128 A N 2.984 125.808 122.820 0.007 0.000 2.916 128 A HA 0.212 4.532 4.320 0.000 0.000 0.254 128 A C 1.670 179.257 177.584 0.006 0.000 1.544 128 A CA 0.615 52.655 52.037 0.004 0.000 1.224 128 A CB -0.508 18.492 19.000 -0.001 0.000 1.012 128 A HN 0.833 nan 8.150 nan 0.000 0.636 129 S N 0.055 115.763 115.700 0.014 0.000 2.423 129 S HA -0.212 4.258 4.470 0.000 0.000 0.238 129 S C 1.735 176.345 174.600 0.016 0.000 1.028 129 S CA 1.983 60.197 58.200 0.023 0.000 1.000 129 S CB -0.300 62.923 63.200 0.039 0.000 0.797 129 S HN 0.770 nan 8.310 nan 0.000 0.487 130 M N 0.029 119.633 119.600 0.006 0.000 2.541 130 M HA 0.105 4.585 4.480 0.000 0.000 0.252 130 M C 1.576 177.860 176.300 -0.026 0.000 1.125 130 M CA 0.523 55.819 55.300 -0.007 0.000 1.091 130 M CB 0.152 32.748 32.600 -0.007 0.000 1.420 130 M HN 0.076 nan 8.290 nan 0.000 0.486 131 E N 0.270 120.457 120.200 -0.020 0.000 2.216 131 E HA 0.106 4.456 4.350 0.000 0.000 0.192 131 E C 2.019 178.600 176.600 -0.031 0.000 0.973 131 E CA 0.910 57.294 56.400 -0.027 0.000 0.851 131 E CB 0.018 29.707 29.700 -0.019 0.000 0.804 131 E HN 0.422 nan 8.360 nan 0.000 0.477 132 A N 1.764 124.569 122.820 -0.025 0.000 1.861 132 A HA -0.019 4.301 4.320 0.000 0.000 0.212 132 A C 1.146 178.710 177.584 -0.034 0.000 1.199 132 A CA 0.784 52.806 52.037 -0.025 0.000 0.613 132 A CB 0.078 19.068 19.000 -0.017 0.000 0.846 132 A HN -0.087 nan 8.150 nan 0.000 0.446 133 K N 0.167 120.548 120.400 -0.032 0.000 2.130 133 K HA 0.240 4.560 4.320 0.000 0.000 0.268 133 K C 0.350 176.896 176.600 -0.090 0.000 0.983 133 K CA -0.363 55.901 56.287 -0.038 0.000 0.893 133 K CB 1.813 34.311 32.500 -0.004 0.000 1.066 133 K HN 0.341 nan 8.250 nan 0.000 0.450 134 K N 1.477 121.776 120.400 -0.168 0.000 2.097 134 K HA -0.109 4.211 4.320 0.000 0.000 0.206 134 K C -0.229 176.037 176.600 -0.556 0.000 1.049 134 K CA 1.580 57.620 56.287 -0.411 0.000 0.933 134 K CB 0.192 32.358 32.500 -0.557 0.000 0.717 134 K HN 0.477 nan 8.250 nan 0.000 0.442 135 Y N -1.941 118.365 120.300 0.011 0.000 2.536 135 Y HA 0.183 4.733 4.550 -0.000 0.000 0.347 135 Y C 1.131 177.048 175.900 0.029 0.000 1.000 135 Y CA -1.596 56.513 58.100 0.015 0.000 1.051 135 Y CB 1.447 39.915 38.460 0.013 0.000 1.259 135 Y HN -0.126 nan 8.280 nan 0.000 0.468 136 C N -0.213 119.215 119.300 0.213 0.000 2.411 136 C HA -0.164 4.296 4.460 0.000 0.000 0.279 136 C C 2.285 177.404 174.990 0.214 0.000 1.288 136 C CA 2.011 61.139 59.018 0.184 0.000 1.764 136 C CB -1.255 26.570 27.740 0.142 0.000 1.974 136 C HN 1.002 nan 8.230 nan 0.000 0.498 137 T N -2.164 112.496 114.554 0.176 0.000 3.129 137 T HA -0.004 4.346 4.350 0.000 0.000 0.251 137 T C 0.821 175.583 174.700 0.104 0.000 1.117 137 T CA 0.698 62.877 62.100 0.133 0.000 1.034 137 T CB -0.341 68.564 68.868 0.063 0.000 0.968 137 T HN 0.379 nan 8.240 nan 0.000 0.526 138 D N 0.719 121.193 120.400 0.123 0.000 2.264 138 D HA 0.026 4.666 4.640 0.000 0.000 0.208 138 D C 1.678 177.985 176.300 0.010 0.000 0.966 138 D CA 0.430 54.477 54.000 0.078 0.000 0.864 138 D CB -0.135 40.717 40.800 0.087 0.000 0.933 138 D HN 0.493 nan 8.370 nan 0.000 0.499 139 C N -0.669 118.611 119.300 -0.033 0.000 2.535 139 C HA 0.085 4.545 4.460 0.000 0.000 0.310 139 C C 1.094 175.929 174.990 -0.258 0.000 1.344 139 C CA -0.240 58.673 59.018 -0.175 0.000 1.831 139 C CB -0.314 27.254 27.740 -0.286 0.000 2.284 139 C HN 0.335 nan 8.230 nan 0.000 0.523 140 H N 1.573 120.651 119.070 0.014 0.000 2.680 140 H HA 0.215 4.771 4.556 0.000 0.000 0.224 140 H C 1.129 176.464 175.328 0.011 0.000 1.866 140 H CA 0.115 56.166 56.048 0.007 0.000 1.302 140 H CB -0.018 29.742 29.762 -0.002 0.000 1.709 140 H HN 0.501 nan 8.280 nan 0.000 0.537 141 R N 0.512 121.046 120.500 0.057 0.000 2.075 141 R HA -0.062 4.278 4.340 0.000 0.000 0.232 141 R C 1.331 177.662 176.300 0.052 0.000 1.126 141 R CA 0.772 56.899 56.100 0.046 0.000 0.963 141 R CB 0.259 30.573 30.300 0.023 0.000 0.858 141 R HN 0.310 nan 8.270 nan 0.000 0.435 142 N N 0.335 119.069 118.700 0.056 0.000 2.461 142 N HA -0.027 4.713 4.740 0.000 0.000 0.188 142 N C 1.206 176.742 175.510 0.043 0.000 1.134 142 N CA 0.398 53.479 53.050 0.051 0.000 0.878 142 N CB 0.528 39.044 38.487 0.048 0.000 0.972 142 N HN 0.039 nan 8.380 nan 0.000 0.456 143 V N 0.649 120.594 119.914 0.052 0.000 2.809 143 V HA -0.140 3.980 4.120 0.000 0.000 0.256 143 V C 1.547 177.585 176.094 -0.093 0.000 1.080 143 V CA 0.982 63.288 62.300 0.011 0.000 1.102 143 V CB -0.439 31.406 31.823 0.036 0.000 0.705 143 V HN 0.328 nan 8.190 nan 0.000 0.475 144 Q N 0.725 120.506 119.800 -0.031 0.000 3.184 144 Q HA 0.004 4.344 4.340 0.000 0.000 0.288 144 Q C -0.095 175.951 176.000 0.077 0.000 1.412 144 Q CA -0.159 55.647 55.803 0.005 0.000 0.991 144 Q CB -0.803 27.967 28.738 0.054 0.000 1.688 144 Q HN 0.698 nan 8.270 nan 0.000 0.554 145 H N 2.230 121.338 119.070 0.062 0.000 2.791 145 H HA -0.228 4.328 4.556 -0.000 0.000 0.302 145 H C -0.028 175.333 175.328 0.055 0.000 1.198 145 H CA 1.096 57.184 56.048 0.067 0.000 1.145 145 H CB -1.722 28.074 29.762 0.057 0.000 1.385 145 H HN 0.814 nan 8.280 nan 0.000 0.409 146 M N -0.991 118.665 119.600 0.094 0.000 2.206 146 M HA -0.322 4.158 4.480 0.000 0.000 0.197 146 M C 1.671 178.017 176.300 0.075 0.000 0.375 146 M CA 1.701 57.046 55.300 0.075 0.000 0.410 146 M CB -0.741 31.902 32.600 0.071 0.000 1.204 146 M HN 0.569 nan 8.290 nan 0.000 0.932 147 R N -1.102 119.445 120.500 0.078 0.000 2.241 147 R HA -0.068 4.272 4.340 0.000 0.000 0.224 147 R C 1.419 177.746 176.300 0.045 0.000 1.101 147 R CA 1.268 57.408 56.100 0.066 0.000 0.995 147 R CB -0.094 30.246 30.300 0.066 0.000 0.870 147 R HN 0.427 nan 8.270 nan 0.000 0.463 148 M N 0.971 120.595 119.600 0.040 0.000 2.556 148 M HA 0.168 4.648 4.480 0.000 0.000 0.245 148 M C 0.144 176.460 176.300 0.027 0.000 1.128 148 M CA 0.392 55.710 55.300 0.029 0.000 1.069 148 M CB -0.077 32.538 32.600 0.025 0.000 1.469 148 M HN 0.042 nan 8.290 nan 0.000 0.494 149 K N 1.882 122.300 120.400 0.031 0.000 2.237 149 K HA 0.236 4.556 4.320 0.000 0.000 0.270 149 K C -2.128 174.487 176.600 0.025 0.000 1.015 149 K CA -1.520 54.783 56.287 0.027 0.000 0.949 149 K CB 0.130 32.649 32.500 0.032 0.000 0.976 149 K HN 0.021 nan 8.250 nan 0.000 0.472 150 P HA -0.077 nan 4.420 nan 0.000 0.267 150 P C 0.819 178.131 177.300 0.019 0.000 1.201 150 P CA -0.065 63.045 63.100 0.017 0.000 0.775 150 P CB 0.481 32.189 31.700 0.014 0.000 0.854 151 I N 1.672 122.251 120.570 0.016 0.000 2.208 151 I HA -0.216 3.954 4.170 0.000 0.000 0.245 151 I C 2.323 178.449 176.117 0.015 0.000 1.097 151 I CA 2.273 63.582 61.300 0.016 0.000 1.363 151 I CB -1.734 36.274 38.000 0.013 0.000 1.051 151 I HN 0.430 nan 8.210 nan 0.000 0.413 152 S N 0.251 115.959 115.700 0.013 0.000 2.500 152 S HA -0.137 4.333 4.470 0.000 0.000 0.239 152 S C 1.783 176.392 174.600 0.014 0.000 0.989 152 S CA 1.390 59.597 58.200 0.011 0.000 0.951 152 S CB -1.021 62.184 63.200 0.008 0.000 0.759 152 S HN 0.630 nan 8.310 nan 0.000 0.523 153 T N -1.817 112.748 114.554 0.018 0.000 3.129 153 T HA 0.325 4.675 4.350 0.000 0.000 0.251 153 T C 1.442 176.158 174.700 0.028 0.000 1.117 153 T CA -0.173 61.940 62.100 0.021 0.000 1.034 153 T CB -0.051 68.830 68.868 0.022 0.000 0.968 153 T HN 0.501 nan 8.240 nan 0.000 0.526 154 R N -0.460 120.057 120.500 0.028 0.000 2.492 154 R HA 0.462 4.802 4.340 0.000 0.000 0.219 154 R C 0.147 176.463 176.300 0.026 0.000 0.886 154 R CA -0.046 56.075 56.100 0.035 0.000 1.003 154 R CB 0.794 31.118 30.300 0.040 0.000 1.345 154 R HN 0.359 nan 8.270 nan 0.000 0.631 155 E N 0.609 120.820 120.200 0.018 0.000 2.343 155 E HA 0.392 4.742 4.350 0.000 0.000 0.278 155 E C -1.554 175.050 176.600 0.007 0.000 0.910 155 E CA -0.822 55.585 56.400 0.013 0.000 0.757 155 E CB 2.420 32.127 29.700 0.012 0.000 1.218 155 E HN -0.035 nan 8.360 nan 0.000 0.435 156 V N -0.070 119.845 119.914 0.002 0.000 3.141 156 V HA 0.964 5.084 4.120 0.000 0.000 0.312 156 V C -0.159 175.927 176.094 -0.012 0.000 1.157 156 V CA -0.741 61.556 62.300 -0.005 0.000 1.041 156 V CB 1.321 33.139 31.823 -0.009 0.000 1.071 156 V HN 0.820 nan 8.190 nan 0.000 0.441 157 A N 0.801 123.610 122.820 -0.018 0.000 2.406 157 A HA 0.651 4.971 4.320 0.000 0.000 0.243 157 A C 0.161 177.713 177.584 -0.053 0.000 1.082 157 A CA 1.034 53.054 52.037 -0.027 0.000 0.786 157 A CB -0.626 18.359 19.000 -0.025 0.000 1.029 157 A HN 1.564 nan 8.150 nan 0.000 0.495 158 D N 0.000 120.356 120.400 -0.073 0.000 6.856 158 D HA 0.000 4.640 4.640 0.000 0.000 0.175 158 D CA 0.000 53.908 54.000 -0.154 0.000 0.868 158 D CB 0.000 40.696 40.800 -0.173 0.000 0.688 158 D HN 0.000 nan 8.370 nan 0.000 0.683