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 3mlx_1_M DATA FIRST_RESID 2 DATA SEQUENCE SVLTQPPSXV SAAPGQKVTI ScSGSNIGNN MVSWYQQHPG TAPKLLIYEN DATA SEQUENCE SKRPSGIPDR FSGSRSGTSA TLGIIGLQTG DEAEYYcATW DGSRTVFGGG DATA SEQUENCE TKLTLSQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE SSPVRAGVET TTPSKQSNNK YAASSYLSLT PEQWKSHRSY ScQVTHEGST DATA SEQUENCE VEKTVAPT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.014 0.000 1.055 2 S CA 0.000 58.218 58.200 0.031 0.000 1.107 2 S CB 0.000 63.236 63.200 0.061 0.000 0.593 3 V N 1.886 121.797 119.914 -0.005 0.000 2.759 3 V HA 0.101 4.129 4.120 -0.154 0.000 0.256 3 V C 0.747 176.835 176.094 -0.009 0.000 1.080 3 V CA 1.275 63.564 62.300 -0.018 0.000 1.101 3 V CB -0.697 31.099 31.823 -0.045 0.000 0.698 3 V HN 0.530 nan 8.190 nan 0.000 0.477 4 L N 0.419 121.642 121.223 0.000 0.000 2.289 4 L HA 0.412 4.660 4.340 -0.154 0.000 0.285 4 L C -0.095 176.792 176.870 0.029 0.000 1.049 4 L CA 0.072 54.914 54.840 0.004 0.000 0.804 4 L CB 1.363 43.415 42.059 -0.013 0.000 1.195 4 L HN 0.043 nan 8.230 nan 0.000 0.428 5 T N 3.017 117.589 114.554 0.030 0.000 2.770 5 T HA 0.456 4.714 4.350 -0.154 0.000 0.283 5 T C -0.396 174.338 174.700 0.056 0.000 0.988 5 T CA -0.620 61.505 62.100 0.041 0.000 0.957 5 T CB 1.535 70.422 68.868 0.031 0.000 0.930 5 T HN 0.498 nan 8.240 nan 0.000 0.443 6 Q N 2.811 122.649 119.800 0.064 0.000 2.387 6 Q HA 0.486 4.734 4.340 -0.154 0.000 0.273 6 Q C -2.525 173.506 176.000 0.050 0.000 1.089 6 Q CA -2.429 53.423 55.803 0.082 0.000 0.824 6 Q CB 1.968 30.770 28.738 0.108 0.000 1.367 6 Q HN 0.390 nan 8.270 nan 0.000 0.443 7 P HA 0.060 nan 4.420 nan 0.000 0.271 7 P C -2.164 175.134 177.300 -0.003 0.000 1.218 7 P CA -1.164 61.942 63.100 0.009 0.000 0.780 7 P CB 0.820 32.518 31.700 -0.003 0.000 0.901 8 P HA -0.101 nan 4.420 nan 0.000 0.220 8 P C 0.381 177.654 177.300 -0.045 0.000 1.148 8 P CA 1.170 64.253 63.100 -0.028 0.000 0.803 8 P CB 0.292 31.974 31.700 -0.030 0.000 0.782 12 S N 3.407 119.046 115.700 -0.103 0.000 2.570 12 S HA 1.052 5.430 4.470 -0.154 0.000 0.270 12 S C -0.691 173.869 174.600 -0.065 0.000 1.149 12 S CA -0.092 58.055 58.200 -0.089 0.000 0.837 12 S CB 1.822 64.953 63.200 -0.114 0.000 1.124 12 S HN 2.586 nan 8.310 nan 0.000 0.465 13 A N 0.477 123.271 122.820 -0.042 0.000 2.586 13 A HA 0.918 5.146 4.320 -0.154 0.000 0.291 13 A C -0.374 177.210 177.584 -0.002 0.000 1.062 13 A CA -0.486 51.534 52.037 -0.029 0.000 0.666 13 A CB 0.407 19.376 19.000 -0.052 0.000 1.281 13 A HN 2.099 nan 8.150 nan 0.000 0.421 14 A N 1.237 124.061 122.820 0.005 0.000 2.287 14 A HA 0.786 5.014 4.320 -0.154 0.000 0.273 14 A C -2.343 175.245 177.584 0.006 0.000 1.091 14 A CA -1.477 50.572 52.037 0.021 0.000 0.817 14 A CB -0.378 18.634 19.000 0.021 0.000 1.069 14 A HN 0.610 nan 8.150 nan 0.000 0.492 15 P HA 0.179 nan 4.420 nan 0.000 0.266 15 P C 0.852 178.146 177.300 -0.010 0.000 1.195 15 P CA 1.555 64.658 63.100 0.005 0.000 0.768 15 P CB 0.791 32.502 31.700 0.018 0.000 0.838 16 G N 1.398 110.183 108.800 -0.025 0.000 2.253 16 G HA2 -0.228 3.640 3.960 -0.154 0.000 0.251 16 G HA3 -0.228 3.640 3.960 -0.154 0.000 0.251 16 G C 0.304 175.177 174.900 -0.046 0.000 0.998 16 G CA 0.012 45.092 45.100 -0.033 0.000 0.621 16 G HN 0.608 nan 8.290 nan 0.000 0.524 17 Q N 0.161 119.932 119.800 -0.047 0.000 2.179 17 Q HA 0.624 4.872 4.340 -0.154 0.000 0.174 17 Q C 0.436 176.385 176.000 -0.085 0.000 1.044 17 Q CA -0.107 55.662 55.803 -0.056 0.000 1.105 17 Q CB 0.605 29.316 28.738 -0.044 0.000 1.213 17 Q HN 0.595 nan 8.270 nan 0.000 0.574 18 K N -1.326 119.019 120.400 -0.091 0.000 2.444 18 K HA 0.729 4.957 4.320 -0.154 0.000 0.252 18 K C -1.023 175.503 176.600 -0.123 0.000 0.993 18 K CA -0.853 55.360 56.287 -0.123 0.000 0.847 18 K CB 1.889 34.316 32.500 -0.121 0.000 1.340 18 K HN 0.428 nan 8.250 nan 0.000 0.446 19 V N -2.701 117.119 119.914 -0.157 0.000 3.130 19 V HA 0.689 4.716 4.120 -0.154 0.000 0.310 19 V C -1.123 174.866 176.094 -0.175 0.000 1.158 19 V CA -0.569 61.639 62.300 -0.154 0.000 1.029 19 V CB 1.921 33.642 31.823 -0.170 0.000 1.057 19 V HN 0.897 nan 8.190 nan 0.000 0.436 20 T N 3.110 117.574 114.554 -0.150 0.000 2.848 20 T HA 0.726 4.984 4.350 -0.154 0.000 0.285 20 T C -0.707 173.911 174.700 -0.137 0.000 0.995 20 T CA -0.159 61.849 62.100 -0.152 0.000 0.970 20 T CB 1.180 69.986 68.868 -0.104 0.000 0.976 20 T HN 0.690 nan 8.240 nan 0.000 0.441 21 I N 3.299 123.768 120.570 -0.169 0.000 2.410 21 I HA 0.356 4.434 4.170 -0.154 0.000 0.286 21 I C 0.530 176.675 176.117 0.048 0.000 1.009 21 I CA -0.729 60.523 61.300 -0.079 0.000 1.111 21 I CB 1.771 39.703 38.000 -0.115 0.000 1.262 21 I HN 0.632 nan 8.210 nan 0.000 0.443 22 S N 4.535 120.309 115.700 0.122 0.000 2.616 22 S HA 0.536 4.914 4.470 -0.154 0.000 0.277 22 S C -0.505 174.268 174.600 0.288 0.000 1.234 22 S CA -0.666 57.650 58.200 0.193 0.000 1.028 22 S CB 1.919 65.178 63.200 0.099 0.000 0.988 22 S HN 0.733 nan 8.310 nan 0.000 0.522 23 c N 2.676 121.441 118.600 0.275 0.000 2.478 23 c HA 0.710 5.188 4.570 -0.154 0.000 0.334 23 c C -0.081 174.063 174.090 0.090 0.000 1.106 23 c CA -0.386 56.038 56.329 0.158 0.000 1.363 23 c CB 0.033 42.574 42.510 0.051 0.000 1.941 23 c HN 0.975 nan 8.230 nan 0.000 0.436 24 S N 3.850 119.586 115.700 0.060 0.000 2.462 24 S HA 0.853 5.231 4.470 -0.154 0.000 0.294 24 S C 0.422 175.034 174.600 0.020 0.000 1.144 24 S CA 0.502 58.727 58.200 0.041 0.000 1.088 24 S CB 0.990 64.212 63.200 0.037 0.000 1.009 24 S HN 1.189 nan 8.310 nan 0.000 0.484 25 G N 2.160 110.968 108.800 0.013 0.000 3.253 25 G HA2 0.552 4.420 3.960 -0.154 0.000 0.175 25 G HA3 0.552 4.420 3.960 -0.154 0.000 0.175 25 G C 0.342 175.243 174.900 0.001 0.000 1.098 25 G CA 0.227 45.327 45.100 -0.000 0.000 0.790 25 G HN 1.080 nan 8.290 nan 0.000 0.648 26 S N -1.278 114.420 115.700 -0.005 0.000 3.770 26 S HA 0.112 4.489 4.470 -0.154 0.000 0.238 26 S C 1.454 176.054 174.600 0.001 0.000 1.143 26 S CA 1.235 59.434 58.200 -0.002 0.000 0.869 26 S CB -0.432 62.763 63.200 -0.009 0.000 1.057 26 S HN 1.281 nan 8.310 nan 0.000 0.507 27 N N 2.742 121.435 118.700 -0.012 0.000 3.070 27 N HA -0.354 4.294 4.740 -0.154 0.000 0.180 27 N C 1.221 176.740 175.510 0.015 0.000 0.295 27 N CA 2.155 55.197 53.050 -0.012 0.000 1.944 27 N CB -1.974 36.482 38.487 -0.051 0.000 1.313 27 N HN 0.492 nan 8.380 nan 0.000 0.398 28 I N 2.326 122.897 120.570 0.001 0.000 2.264 28 I HA -0.127 3.950 4.170 -0.154 0.000 0.248 28 I C 2.872 179.005 176.117 0.027 0.000 1.111 28 I CA 1.789 63.096 61.300 0.012 0.000 1.382 28 I CB -0.876 37.129 38.000 0.008 0.000 1.060 28 I HN 0.637 nan 8.210 nan 0.000 0.418 29 G N 0.362 109.176 108.800 0.023 0.000 2.422 29 G HA2 -0.239 3.629 3.960 -0.154 0.000 0.218 29 G HA3 -0.239 3.629 3.960 -0.154 0.000 0.218 29 G C 1.507 176.427 174.900 0.032 0.000 1.146 29 G CA 0.685 45.800 45.100 0.026 0.000 0.769 29 G HN 0.306 nan 8.290 nan 0.000 0.547 30 N N -0.077 118.647 118.700 0.039 0.000 2.322 30 N HA 0.061 4.709 4.740 -0.154 0.000 0.181 30 N C -0.162 175.386 175.510 0.062 0.000 1.088 30 N CA -0.003 53.077 53.050 0.050 0.000 0.885 30 N CB 0.369 38.891 38.487 0.057 0.000 1.013 30 N HN 0.205 nan 8.380 nan 0.000 0.472 31 N N 0.124 118.866 118.700 0.070 0.000 2.328 31 N HA 0.325 4.973 4.740 -0.154 0.000 0.299 31 N C -0.559 174.987 175.510 0.059 0.000 1.179 31 N CA -0.392 52.705 53.050 0.079 0.000 0.793 31 N CB 2.098 40.669 38.487 0.140 0.000 1.366 31 N HN -0.083 nan 8.380 nan 0.000 0.493 32 M N 1.341 120.974 119.600 0.056 0.000 2.211 32 M HA 0.222 4.610 4.480 -0.154 0.000 0.356 32 M C -0.078 176.251 176.300 0.049 0.000 1.216 32 M CA -0.479 54.855 55.300 0.056 0.000 1.134 32 M CB 0.954 33.592 32.600 0.064 0.000 1.564 32 M HN 0.067 nan 8.290 nan 0.000 0.463 33 V N 2.635 122.574 119.914 0.043 0.000 2.607 33 V HA 0.389 4.417 4.120 -0.154 0.000 0.289 33 V C 0.253 176.358 176.094 0.019 0.000 1.053 33 V CA -0.401 61.892 62.300 -0.013 0.000 0.996 33 V CB 1.460 33.261 31.823 -0.037 0.000 0.995 33 V HN 1.014 nan 8.190 nan 0.000 0.476 34 S N 2.786 118.449 115.700 -0.062 0.000 2.566 34 S HA 0.794 5.171 4.470 -0.154 0.000 0.298 34 S C -1.526 172.963 174.600 -0.185 0.000 1.083 34 S CA -0.791 57.400 58.200 -0.015 0.000 0.978 34 S CB 1.534 64.768 63.200 0.056 0.000 1.073 34 S HN 0.549 nan 8.310 nan 0.000 0.491 35 W N 0.321 121.477 121.300 -0.239 0.000 2.864 35 W HA 0.708 5.272 4.660 -0.160 0.000 0.343 35 W C -1.481 174.710 176.519 -0.548 0.000 1.109 35 W CA -0.600 56.662 57.345 -0.139 0.000 1.192 35 W CB 1.404 30.878 29.460 0.023 0.000 1.426 35 W HN 0.684 nan 8.180 nan 0.000 0.529 36 Y N 0.552 121.116 120.300 0.441 0.000 2.545 36 Y HA 0.401 4.853 4.550 -0.163 0.000 0.348 36 Y C -0.302 175.661 175.900 0.106 0.000 1.002 36 Y CA -1.537 56.709 58.100 0.243 0.000 1.039 36 Y CB 2.111 40.700 38.460 0.215 0.000 1.271 36 Y HN 0.300 nan 8.280 nan 0.000 0.467 37 Q N 2.532 122.335 119.800 0.004 0.000 2.331 37 Q HA 0.408 4.656 4.340 -0.154 0.000 0.267 37 Q C -1.535 174.302 176.000 -0.272 0.000 1.006 37 Q CA -0.811 54.730 55.803 -0.436 0.000 0.818 37 Q CB 1.861 30.314 28.738 -0.476 0.000 1.276 37 Q HN 0.825 nan 8.270 nan 0.000 0.450 38 Q N 3.695 123.298 119.800 -0.328 0.000 2.290 38 Q HA 0.268 4.515 4.340 -0.154 0.000 0.269 38 Q C -1.429 174.451 176.000 -0.200 0.000 1.016 38 Q CA -0.665 55.048 55.803 -0.150 0.000 0.754 38 Q CB 1.103 29.873 28.738 0.054 0.000 1.247 38 Q HN 0.690 nan 8.270 nan 0.000 0.451 39 H N 4.188 123.254 119.070 -0.007 0.000 2.525 39 H HA 0.271 4.846 4.556 0.032 0.000 0.339 39 H C -2.095 173.250 175.328 0.027 0.000 1.109 39 H CA -1.648 54.408 56.048 0.015 0.000 1.352 39 H CB 1.046 30.821 29.762 0.022 0.000 1.461 39 H HN 0.523 nan 8.280 nan 0.000 0.533 40 P HA -0.077 nan 4.420 nan 0.000 0.261 40 P C 0.844 178.198 177.300 0.089 0.000 1.173 40 P CA 0.996 64.161 63.100 0.108 0.000 0.760 40 P CB 0.494 32.258 31.700 0.108 0.000 0.783 41 G N 1.804 110.641 108.800 0.061 0.000 2.179 41 G HA2 -0.208 3.660 3.960 -0.154 0.000 0.260 41 G HA3 -0.208 3.660 3.960 -0.154 0.000 0.260 41 G C 0.244 175.168 174.900 0.040 0.000 0.977 41 G CA 0.540 45.666 45.100 0.044 0.000 0.641 41 G HN 0.961 nan 8.290 nan 0.000 0.533 42 T N -2.232 112.354 114.554 0.053 0.000 2.916 42 T HA 0.877 5.135 4.350 -0.154 0.000 0.292 42 T C 0.293 175.008 174.700 0.025 0.000 1.064 42 T CA 0.432 62.560 62.100 0.047 0.000 1.011 42 T CB 2.101 71.017 68.868 0.080 0.000 1.152 42 T HN 1.747 nan 8.240 nan 0.000 0.510 43 A N 1.887 124.715 122.820 0.013 0.000 2.386 43 A HA 0.630 4.858 4.320 -0.154 0.000 0.248 43 A C -2.322 175.263 177.584 0.001 0.000 1.082 43 A CA -1.297 50.732 52.037 -0.012 0.000 0.789 43 A CB -1.025 17.970 19.000 -0.010 0.000 1.025 43 A HN 0.734 nan 8.150 nan 0.000 0.490 44 P HA 0.180 nan 4.420 nan 0.000 0.269 44 P C -0.598 176.777 177.300 0.124 0.000 1.209 44 P CA 0.100 63.218 63.100 0.031 0.000 0.776 44 P CB 0.441 32.091 31.700 -0.083 0.000 0.876 45 K N 2.777 123.274 120.400 0.162 0.000 2.292 45 K HA 0.361 4.588 4.320 -0.154 0.000 0.257 45 K C -0.834 175.866 176.600 0.167 0.000 0.940 45 K CA -0.998 55.371 56.287 0.138 0.000 0.811 45 K CB 0.753 33.279 32.500 0.043 0.000 1.120 45 K HN 0.242 nan 8.250 nan 0.000 0.428 46 L N 5.681 126.992 121.223 0.147 0.000 2.534 46 L HA 0.040 4.287 4.340 -0.154 0.000 0.271 46 L C 0.110 176.924 176.870 -0.094 0.000 1.178 46 L CA 0.732 55.532 54.840 -0.068 0.000 0.907 46 L CB 0.285 42.353 42.059 0.015 0.000 1.164 46 L HN 0.892 nan 8.230 nan 0.000 0.482 47 L N 5.026 126.151 121.223 -0.163 0.000 2.445 47 L HA 0.303 4.551 4.340 -0.154 0.000 0.207 47 L C -0.059 176.787 176.870 -0.040 0.000 1.053 47 L CA 0.104 54.871 54.840 -0.122 0.000 0.841 47 L CB 0.374 42.369 42.059 -0.106 0.000 1.074 47 L HN 0.479 nan 8.230 nan 0.000 0.479 48 I N -0.963 119.621 120.570 0.023 0.000 2.802 48 I HA 0.295 4.373 4.170 -0.154 0.000 0.298 48 I C -1.240 174.958 176.117 0.135 0.000 1.176 48 I CA -0.638 60.704 61.300 0.069 0.000 1.025 48 I CB 1.926 40.012 38.000 0.143 0.000 1.243 48 I HN -0.012 nan 8.210 nan 0.000 0.424 49 Y N 0.888 121.211 120.300 0.039 0.000 2.562 49 Y HA 0.571 5.027 4.550 -0.158 0.000 0.345 49 Y C -0.053 175.875 175.900 0.046 0.000 1.045 49 Y CA -1.339 56.777 58.100 0.026 0.000 1.028 49 Y CB 1.228 39.689 38.460 0.001 0.000 1.297 49 Y HN 0.715 nan 8.280 nan 0.000 0.463 50 E N 2.918 123.240 120.200 0.203 0.000 2.320 50 E HA -0.327 3.931 4.350 -0.154 0.000 0.234 50 E C -0.053 176.563 176.600 0.026 0.000 1.183 50 E CA 0.830 57.295 56.400 0.108 0.000 0.713 50 E CB -1.128 28.653 29.700 0.135 0.000 1.226 50 E HN 0.850 nan 8.360 nan 0.000 0.382 51 N N -2.263 116.481 118.700 0.074 0.000 2.282 51 N HA -0.291 4.356 4.740 -0.154 0.000 0.222 51 N C 0.886 176.442 175.510 0.076 0.000 0.937 51 N CA 2.625 55.735 53.050 0.101 0.000 2.775 51 N CB -1.507 37.022 38.487 0.070 0.000 0.817 51 N HN 0.590 nan 8.380 nan 0.000 0.463 52 S N -1.948 113.735 115.700 -0.028 0.000 2.904 52 S HA 0.266 4.644 4.470 -0.154 0.000 0.260 52 S C -0.077 174.427 174.600 -0.161 0.000 1.000 52 S CA -0.541 57.621 58.200 -0.063 0.000 1.274 52 S CB 1.185 64.361 63.200 -0.041 0.000 1.196 52 S HN 0.232 nan 8.310 nan 0.000 0.678 53 K N 1.775 121.972 120.400 -0.338 0.000 2.218 53 K HA 0.439 4.667 4.320 -0.154 0.000 0.276 53 K C -0.384 175.901 176.600 -0.524 0.000 1.022 53 K CA -0.266 55.692 56.287 -0.549 0.000 0.946 53 K CB 0.883 32.761 32.500 -1.037 0.000 1.000 53 K HN 0.201 nan 8.250 nan 0.000 0.468 54 R N 3.152 123.494 120.500 -0.263 0.000 2.387 54 R HA 0.285 4.533 4.340 -0.154 0.000 0.314 54 R C -2.200 174.140 176.300 0.068 0.000 0.958 54 R CA -1.854 54.201 56.100 -0.075 0.000 0.846 54 R CB 1.133 31.425 30.300 -0.014 0.000 1.147 54 R HN 0.496 nan 8.270 nan 0.000 0.447 55 P HA -0.016 nan 4.420 nan 0.000 0.272 55 P C -0.243 177.125 177.300 0.113 0.000 1.240 55 P CA -0.348 62.896 63.100 0.240 0.000 0.791 55 P CB 0.875 32.695 31.700 0.200 0.000 0.978 56 S N -0.253 115.503 115.700 0.094 0.000 2.558 56 S HA 0.308 4.686 4.470 -0.154 0.000 0.288 56 S C 1.438 176.068 174.600 0.050 0.000 1.318 56 S CA 1.173 59.410 58.200 0.062 0.000 1.056 56 S CB -1.155 62.075 63.200 0.050 0.000 0.853 56 S HN 0.913 nan 8.310 nan 0.000 0.505 57 G N 3.601 112.429 108.800 0.046 0.000 2.234 57 G HA2 -0.187 3.680 3.960 -0.154 0.000 0.235 57 G HA3 -0.187 3.680 3.960 -0.154 0.000 0.235 57 G C 0.065 174.991 174.900 0.043 0.000 0.997 57 G CA 0.068 45.193 45.100 0.042 0.000 0.623 57 G HN 0.680 nan 8.290 nan 0.000 0.514 58 I N 3.736 124.329 120.570 0.037 0.000 2.312 58 I HA 0.313 4.391 4.170 -0.154 0.000 0.291 58 I C -1.491 174.689 176.117 0.106 0.000 1.031 58 I CA -2.857 58.459 61.300 0.026 0.000 1.293 58 I CB 0.498 38.476 38.000 -0.036 0.000 1.403 58 I HN 0.020 nan 8.210 nan 0.000 0.484 59 P HA 0.035 nan 4.420 nan 0.000 0.267 59 P C 0.130 177.555 177.300 0.208 0.000 1.200 59 P CA -0.089 63.131 63.100 0.200 0.000 0.772 59 P CB 0.730 32.568 31.700 0.230 0.000 0.855 60 D N 1.726 122.189 120.400 0.104 0.000 2.378 60 D HA -0.187 4.361 4.640 -0.154 0.000 0.222 60 D C 1.467 177.783 176.300 0.026 0.000 0.980 60 D CA 0.714 54.751 54.000 0.062 0.000 0.907 60 D CB -0.464 40.351 40.800 0.024 0.000 0.899 60 D HN 0.451 nan 8.370 nan 0.000 0.527 61 R N -0.344 120.152 120.500 -0.005 0.000 2.316 61 R HA 0.049 4.296 4.340 -0.154 0.000 0.202 61 R C -0.327 175.810 176.300 -0.272 0.000 1.029 61 R CA 0.158 56.163 56.100 -0.158 0.000 1.018 61 R CB -0.542 29.618 30.300 -0.233 0.000 0.888 61 R HN 0.133 nan 8.270 nan 0.000 0.471 62 F N 2.022 121.937 119.950 -0.058 0.000 2.415 62 F HA 0.295 4.729 4.527 -0.155 0.000 0.348 62 F C 0.365 176.099 175.800 -0.110 0.000 1.119 62 F CA -0.524 57.423 58.000 -0.089 0.000 1.069 62 F CB 1.766 40.738 39.000 -0.046 0.000 1.124 62 F HN 0.031 nan 8.300 nan 0.000 0.472 63 S N 1.806 117.502 115.700 -0.006 0.000 2.569 63 S HA 0.961 5.338 4.470 -0.154 0.000 0.280 63 S C -0.665 173.849 174.600 -0.145 0.000 1.111 63 S CA -0.837 57.326 58.200 -0.061 0.000 0.887 63 S CB 1.943 65.100 63.200 -0.071 0.000 1.095 63 S HN 0.891 nan 8.310 nan 0.000 0.476 64 G N 0.286 109.019 108.800 -0.110 0.000 2.612 64 G HA2 0.748 4.616 3.960 -0.154 0.000 0.298 64 G HA3 0.748 4.616 3.960 -0.154 0.000 0.298 64 G C -0.931 173.962 174.900 -0.011 0.000 1.336 64 G CA -0.541 44.494 45.100 -0.108 0.000 0.953 64 G HN 1.619 nan 8.290 nan 0.000 0.482 65 S N 0.300 116.027 115.700 0.045 0.000 2.570 65 S HA 0.806 5.184 4.470 -0.154 0.000 0.270 65 S C -1.281 173.384 174.600 0.109 0.000 1.149 65 S CA -1.037 57.196 58.200 0.055 0.000 0.837 65 S CB 2.685 65.895 63.200 0.017 0.000 1.124 65 S HN 0.752 nan 8.310 nan 0.000 0.465 66 R N 0.779 121.329 120.500 0.084 0.000 2.575 66 R HA 0.691 4.939 4.340 -0.154 0.000 0.293 66 R C -1.679 174.656 176.300 0.058 0.000 0.983 66 R CA -0.281 55.873 56.100 0.089 0.000 0.887 66 R CB 1.882 32.233 30.300 0.085 0.000 1.184 66 R HN 0.855 nan 8.270 nan 0.000 0.445 67 S N 2.420 118.153 115.700 0.056 0.000 2.736 67 S HA 0.579 4.957 4.470 -0.154 0.000 0.285 67 S C 0.184 174.806 174.600 0.037 0.000 1.163 67 S CA 0.584 58.807 58.200 0.039 0.000 1.025 67 S CB 0.820 64.040 63.200 0.032 0.000 1.030 67 S HN 1.040 nan 8.310 nan 0.000 0.486 68 G N 3.809 112.627 108.800 0.030 0.000 2.561 68 G HA2 -0.318 3.550 3.960 -0.154 0.000 0.289 68 G HA3 -0.318 3.550 3.960 -0.154 0.000 0.289 68 G C 0.693 175.611 174.900 0.029 0.000 1.169 68 G CA 0.942 46.058 45.100 0.026 0.000 0.980 68 G HN 1.794 nan 8.290 nan 0.000 0.550 69 T N -2.084 112.486 114.554 0.028 0.000 3.223 69 T HA 0.654 4.912 4.350 -0.154 0.000 0.259 69 T C 0.435 175.155 174.700 0.033 0.000 1.015 69 T CA 0.988 63.103 62.100 0.026 0.000 0.908 69 T CB 0.284 69.163 68.868 0.018 0.000 1.054 69 T HN 0.901 nan 8.240 nan 0.000 0.567 70 S N 0.680 116.408 115.700 0.047 0.000 2.568 70 S HA 0.855 5.233 4.470 -0.154 0.000 0.293 70 S C -0.622 174.039 174.600 0.101 0.000 1.089 70 S CA -0.813 57.428 58.200 0.067 0.000 0.945 70 S CB 1.844 65.083 63.200 0.064 0.000 1.077 70 S HN 0.703 nan 8.310 nan 0.000 0.485 71 A N 1.391 124.306 122.820 0.159 0.000 2.423 71 A HA 0.909 5.137 4.320 -0.154 0.000 0.304 71 A C -0.724 177.089 177.584 0.382 0.000 1.104 71 A CA -0.679 51.518 52.037 0.267 0.000 0.757 71 A CB 1.543 20.728 19.000 0.308 0.000 1.313 71 A HN 0.606 nan 8.150 nan 0.000 0.423 72 T N 1.179 115.927 114.554 0.324 0.000 2.921 72 T HA 0.502 4.760 4.350 -0.154 0.000 0.297 72 T C -1.298 173.273 174.700 -0.216 0.000 1.013 72 T CA -0.251 61.920 62.100 0.120 0.000 0.990 72 T CB 1.220 70.102 68.868 0.024 0.000 1.023 72 T HN 0.678 nan 8.240 nan 0.000 0.447 73 L N 3.013 123.843 121.223 -0.656 0.000 2.296 73 L HA 0.831 5.079 4.340 -0.154 0.000 0.286 73 L C 0.165 176.745 176.870 -0.484 0.000 1.023 73 L CA 0.103 54.371 54.840 -0.953 0.000 0.812 73 L CB 0.923 42.000 42.059 -1.636 0.000 1.223 73 L HN 0.771 nan 8.230 nan 0.000 0.421 74 G N 5.997 114.591 108.800 -0.343 0.000 2.461 74 G HA2 0.687 4.555 3.960 -0.154 0.000 0.323 74 G HA3 0.687 4.555 3.960 -0.154 0.000 0.323 74 G C -1.188 173.556 174.900 -0.261 0.000 1.229 74 G CA -0.461 44.488 45.100 -0.253 0.000 0.941 74 G HN 0.592 nan 8.290 nan 0.000 0.477 75 I N 2.950 123.341 120.570 -0.297 0.000 2.512 75 I HA 0.384 4.462 4.170 -0.154 0.000 0.287 75 I C -0.052 175.871 176.117 -0.324 0.000 1.069 75 I CA -0.764 60.289 61.300 -0.412 0.000 1.056 75 I CB 1.908 39.618 38.000 -0.483 0.000 1.229 75 I HN 0.540 nan 8.210 nan 0.000 0.429 76 I N 1.299 121.679 120.570 -0.316 0.000 3.100 76 I HA 0.852 4.930 4.170 -0.154 0.000 0.312 76 I C 1.036 177.028 176.117 -0.208 0.000 1.063 76 I CA -0.846 60.325 61.300 -0.214 0.000 1.031 76 I CB 1.847 39.752 38.000 -0.158 0.000 1.243 76 I HN 0.726 nan 8.210 nan 0.000 0.483 77 G N 3.064 111.781 108.800 -0.138 0.000 2.395 77 G HA2 -0.231 3.637 3.960 -0.154 0.000 0.300 77 G HA3 -0.231 3.637 3.960 -0.154 0.000 0.300 77 G C 0.022 174.855 174.900 -0.112 0.000 0.998 77 G CA 0.091 45.128 45.100 -0.106 0.000 1.046 77 G HN 0.621 nan 8.290 nan 0.000 0.513 78 L N -0.630 120.524 121.223 -0.114 0.000 2.615 78 L HA 0.041 4.289 4.340 -0.154 0.000 0.284 78 L C 1.083 177.932 176.870 -0.034 0.000 1.237 78 L CA 0.895 55.680 54.840 -0.091 0.000 0.905 78 L CB 0.273 42.289 42.059 -0.072 0.000 1.149 78 L HN 0.487 nan 8.230 nan 0.000 0.499 79 Q N 1.401 121.200 119.800 -0.002 0.000 2.387 79 Q HA 0.242 4.490 4.340 -0.154 0.000 0.273 79 Q C 0.791 176.836 176.000 0.075 0.000 1.089 79 Q CA -0.751 55.075 55.803 0.038 0.000 0.824 79 Q CB 2.081 30.851 28.738 0.054 0.000 1.367 79 Q HN 0.577 nan 8.270 nan 0.000 0.443 80 T N 0.798 115.397 114.554 0.075 0.000 2.737 80 T HA -0.184 4.074 4.350 -0.154 0.000 0.269 80 T C 1.562 176.340 174.700 0.130 0.000 1.040 80 T CA 1.768 63.925 62.100 0.095 0.000 1.142 80 T CB -0.361 68.554 68.868 0.078 0.000 0.861 80 T HN 0.903 nan 8.240 nan 0.000 0.456 81 G N 1.074 109.952 108.800 0.131 0.000 2.625 81 G HA2 -0.138 3.730 3.960 -0.154 0.000 0.214 81 G HA3 -0.138 3.730 3.960 -0.154 0.000 0.214 81 G C 1.024 176.111 174.900 0.310 0.000 1.132 81 G CA 0.429 45.631 45.100 0.170 0.000 0.782 81 G HN 0.414 nan 8.290 nan 0.000 0.538 82 D N 0.566 121.135 120.400 0.282 0.000 2.347 82 D HA 0.010 4.558 4.640 -0.154 0.000 0.213 82 D C 0.881 177.410 176.300 0.382 0.000 0.985 82 D CA 0.160 54.383 54.000 0.371 0.000 0.879 82 D CB 0.143 41.095 40.800 0.253 0.000 0.919 82 D HN 0.414 nan 8.370 nan 0.000 0.526 83 E N 0.682 121.061 120.200 0.299 0.000 2.417 83 E HA 0.316 4.574 4.350 -0.154 0.000 0.261 83 E C -0.045 176.719 176.600 0.275 0.000 1.000 83 E CA 0.089 56.646 56.400 0.262 0.000 0.919 83 E CB 0.787 30.611 29.700 0.207 0.000 0.955 83 E HN 0.117 nan 8.360 nan 0.000 0.455 84 A N 3.476 126.425 122.820 0.215 0.000 2.361 84 A HA 0.325 4.553 4.320 -0.154 0.000 0.297 84 A C -1.487 176.104 177.584 0.012 0.000 1.036 84 A CA -0.863 51.174 52.037 0.000 0.000 0.589 84 A CB 0.884 19.621 19.000 -0.438 0.000 1.418 84 A HN 0.517 nan 8.150 nan 0.000 0.539 85 E N -0.177 119.938 120.200 -0.142 0.000 2.175 85 E HA 0.657 4.915 4.350 -0.154 0.000 0.278 85 E C -1.920 174.500 176.600 -0.300 0.000 0.969 85 E CA -0.023 56.300 56.400 -0.128 0.000 0.796 85 E CB 0.633 30.268 29.700 -0.108 0.000 1.104 85 E HN 0.395 nan 8.360 nan 0.000 0.395 86 Y N 3.179 123.387 120.300 -0.153 0.000 2.377 86 Y HA 0.452 4.917 4.550 -0.142 0.000 0.339 86 Y C -0.865 175.007 175.900 -0.046 0.000 1.011 86 Y CA -0.515 57.609 58.100 0.040 0.000 1.093 86 Y CB 1.148 39.692 38.460 0.141 0.000 1.201 86 Y HN 0.465 nan 8.280 nan 0.000 0.455 87 Y N 1.270 121.840 120.300 0.450 0.000 2.499 87 Y HA 0.598 5.050 4.550 -0.163 0.000 0.347 87 Y C -0.030 176.057 175.900 0.311 0.000 0.987 87 Y CA -1.334 56.986 58.100 0.367 0.000 1.044 87 Y CB 1.579 40.211 38.460 0.285 0.000 1.245 87 Y HN 0.747 nan 8.280 nan 0.000 0.461 88 c N 0.597 119.237 118.600 0.066 0.000 2.470 88 c HA 1.054 5.532 4.570 -0.154 0.000 0.341 88 c C -0.190 173.802 174.090 -0.164 0.000 1.190 88 c CA -0.786 55.169 56.329 -0.624 0.000 1.904 88 c CB 0.703 42.393 42.510 -1.366 0.000 2.354 88 c HN 1.109 nan 8.230 nan 0.000 0.509 89 A N 0.893 123.552 122.820 -0.268 0.000 2.597 89 A HA 0.905 5.132 4.320 -0.154 0.000 0.292 89 A C -0.607 176.852 177.584 -0.207 0.000 1.057 89 A CA 0.271 52.141 52.037 -0.278 0.000 0.674 89 A CB 1.276 19.958 19.000 -0.530 0.000 1.278 89 A HN 1.856 nan 8.150 nan 0.000 0.416 90 T N -0.248 114.192 114.554 -0.190 0.000 2.677 90 T HA 0.494 4.752 4.350 -0.154 0.000 0.305 90 T C -1.949 172.762 174.700 0.018 0.000 1.569 90 T CA -0.332 61.737 62.100 -0.051 0.000 0.984 90 T CB 0.681 69.537 68.868 -0.019 0.000 1.629 90 T HN 1.285 nan 8.240 nan 0.000 0.494 91 W N 2.369 123.604 121.300 -0.107 0.000 2.316 91 W HA 0.558 5.124 4.660 -0.156 0.000 0.321 91 W C -0.871 175.607 176.519 -0.068 0.000 1.203 91 W CA -0.104 57.188 57.345 -0.088 0.000 1.214 91 W CB 1.118 30.542 29.460 -0.060 0.000 1.169 91 W HN 0.833 nan 8.180 nan 0.000 0.561 92 D N 1.925 121.981 120.400 -0.573 0.000 2.248 92 D HA 0.375 4.922 4.640 -0.154 0.000 0.246 92 D C 1.395 177.323 176.300 -0.620 0.000 1.027 92 D CA -0.208 53.528 54.000 -0.441 0.000 0.853 92 D CB 1.857 42.456 40.800 -0.335 0.000 1.243 92 D HN 0.485 nan 8.370 nan 0.000 0.462 93 G N 1.234 109.881 108.800 -0.255 0.000 2.499 93 G HA2 -0.291 3.577 3.960 -0.154 0.000 0.221 93 G HA3 -0.291 3.577 3.960 -0.154 0.000 0.221 93 G C 1.386 176.173 174.900 -0.187 0.000 1.109 93 G CA 1.299 46.316 45.100 -0.137 0.000 0.749 93 G HN 0.528 nan 8.290 nan 0.000 0.568 94 S N 0.359 115.903 115.700 -0.260 0.000 2.371 94 S HA 0.088 4.465 4.470 -0.154 0.000 0.224 94 S C 0.905 175.331 174.600 -0.290 0.000 1.029 94 S CA 0.954 59.026 58.200 -0.213 0.000 0.978 94 S CB -0.067 63.023 63.200 -0.183 0.000 0.833 94 S HN 1.099 nan 8.310 nan 0.000 0.466 95 R N -1.827 117.745 120.500 -1.547 0.000 6.154 95 R HA -0.075 4.173 4.340 -0.154 0.000 0.210 95 R C -1.637 174.279 176.300 -0.641 0.000 0.867 95 R CA 0.018 55.642 56.100 -0.793 0.000 1.350 95 R CB -1.792 28.292 30.300 -0.361 0.000 1.332 95 R HN 0.078 nan 8.270 nan 0.000 0.696 96 T N 1.748 116.210 114.554 -0.152 0.000 2.869 96 T HA 0.502 4.760 4.350 -0.154 0.000 0.295 96 T C 0.258 174.819 174.700 -0.233 0.000 0.987 96 T CA -0.029 62.006 62.100 -0.107 0.000 1.109 96 T CB 1.100 69.913 68.868 -0.091 0.000 0.932 96 T HN 0.679 nan 8.240 nan 0.000 0.518 97 V N 0.983 120.731 119.914 -0.277 0.000 2.628 97 V HA 0.795 4.823 4.120 -0.154 0.000 0.306 97 V C -1.001 174.930 176.094 -0.273 0.000 1.045 97 V CA -1.196 60.988 62.300 -0.192 0.000 0.905 97 V CB 1.179 32.923 31.823 -0.130 0.000 0.997 97 V HN 0.683 nan 8.190 nan 0.000 0.436 98 F N 1.667 121.586 119.950 -0.051 0.000 2.492 98 F HA 0.825 5.260 4.527 -0.153 0.000 0.327 98 F C 1.200 177.011 175.800 0.019 0.000 1.079 98 F CA 0.022 58.006 58.000 -0.027 0.000 0.967 98 F CB 2.039 41.001 39.000 -0.063 0.000 1.169 98 F HN 0.901 nan 8.300 nan 0.000 0.472 99 G N 0.337 109.290 108.800 0.256 0.000 2.634 99 G HA2 0.358 4.226 3.960 -0.154 0.000 0.255 99 G HA3 0.358 4.226 3.960 -0.154 0.000 0.255 99 G C 0.996 176.053 174.900 0.262 0.000 1.205 99 G CA -0.235 44.969 45.100 0.174 0.000 0.884 99 G HN 0.938 nan 8.290 nan 0.000 0.549 100 G N -1.271 107.628 108.800 0.166 0.000 2.679 100 G HA2 0.457 4.325 3.960 -0.154 0.000 0.212 100 G HA3 0.457 4.325 3.960 -0.154 0.000 0.212 100 G C 0.986 175.961 174.900 0.125 0.000 1.137 100 G CA 0.960 46.155 45.100 0.158 0.000 0.787 100 G HN 1.989 nan 8.290 nan 0.000 0.534 101 G N -1.782 107.013 108.800 -0.009 0.000 2.788 101 G HA2 0.163 4.031 3.960 -0.154 0.000 0.686 101 G HA3 0.163 4.031 3.960 -0.154 0.000 0.686 101 G C -0.577 174.199 174.900 -0.207 0.000 1.147 101 G CA -0.382 44.431 45.100 -0.478 0.000 0.755 101 G HN 0.604 nan 8.290 nan 0.000 0.634 102 T N 2.219 116.673 114.554 -0.166 0.000 2.841 102 T HA 0.537 4.795 4.350 -0.154 0.000 0.285 102 T C 0.200 174.903 174.700 0.005 0.000 0.991 102 T CA -0.638 61.445 62.100 -0.029 0.000 0.966 102 T CB 1.767 70.665 68.868 0.050 0.000 0.962 102 T HN 0.715 nan 8.240 nan 0.000 0.438 103 K N 3.267 123.659 120.400 -0.013 0.000 2.276 103 K HA 0.468 4.696 4.320 -0.154 0.000 0.285 103 K C -0.795 175.818 176.600 0.022 0.000 1.062 103 K CA -0.761 55.534 56.287 0.014 0.000 0.918 103 K CB 0.468 32.952 32.500 -0.028 0.000 1.055 103 K HN 0.359 nan 8.250 nan 0.000 0.477 104 L N 4.516 125.799 121.223 0.099 0.000 2.272 104 L HA 0.368 4.616 4.340 -0.154 0.000 0.289 104 L C -0.500 176.396 176.870 0.042 0.000 1.032 104 L CA 0.451 55.317 54.840 0.044 0.000 0.810 104 L CB 1.504 43.593 42.059 0.050 0.000 1.205 104 L HN 0.729 nan 8.230 nan 0.000 0.422 105 T N 4.301 118.840 114.554 -0.024 0.000 2.688 105 T HA 0.629 4.887 4.350 -0.154 0.000 0.249 105 T C -0.835 173.868 174.700 0.006 0.000 0.944 105 T CA -0.606 61.481 62.100 -0.022 0.000 1.058 105 T CB 0.758 69.532 68.868 -0.156 0.000 1.673 105 T HN 0.438 nan 8.240 nan 0.000 0.565 106 L N 1.641 122.942 121.223 0.129 0.000 2.404 106 L HA 0.455 4.703 4.340 -0.154 0.000 0.272 106 L C 0.213 177.202 176.870 0.198 0.000 0.980 106 L CA -0.570 54.409 54.840 0.231 0.000 0.836 106 L CB 2.018 44.177 42.059 0.167 0.000 1.238 106 L HN 0.776 nan 8.230 nan 0.000 0.408 107 S N 0.842 116.680 115.700 0.230 0.000 2.666 107 S HA 0.221 4.599 4.470 -0.154 0.000 0.239 107 S C -0.030 174.556 174.600 -0.023 0.000 1.031 107 S CA -0.403 57.846 58.200 0.081 0.000 1.015 107 S CB 0.358 63.599 63.200 0.070 0.000 0.981 107 S HN 0.713 nan 8.310 nan 0.000 0.547 108 Q N -0.325 119.439 119.800 -0.060 0.000 2.575 108 Q HA 0.611 4.859 4.340 -0.154 0.000 0.290 108 Q C -3.465 172.526 176.000 -0.015 0.000 0.963 108 Q CA -2.085 53.627 55.803 -0.153 0.000 0.783 108 Q CB 0.113 28.615 28.738 -0.393 0.000 1.467 108 Q HN -0.070 nan 8.270 nan 0.000 0.402 109 P HA 0.022 nan 4.420 nan 0.000 0.266 109 P C -1.017 176.409 177.300 0.210 0.000 1.195 109 P CA 0.107 63.262 63.100 0.091 0.000 0.768 109 P CB 0.442 32.170 31.700 0.047 0.000 0.838 110 K N 1.647 122.199 120.400 0.254 0.000 2.382 110 K HA 0.449 4.677 4.320 -0.154 0.000 0.275 110 K C -0.104 176.653 176.600 0.260 0.000 1.009 110 K CA -0.006 56.480 56.287 0.331 0.000 0.970 110 K CB 0.449 33.082 32.500 0.221 0.000 0.934 110 K HN 0.464 nan 8.250 nan 0.000 0.479 111 A N 1.787 124.789 122.820 0.303 0.000 2.353 111 A HA 0.589 4.816 4.320 -0.154 0.000 0.299 111 A C -0.690 176.943 177.584 0.081 0.000 1.089 111 A CA -0.769 51.374 52.037 0.177 0.000 0.736 111 A CB 1.378 20.474 19.000 0.159 0.000 1.195 111 A HN 0.728 nan 8.150 nan 0.000 0.447 112 A N 4.218 127.060 122.820 0.035 0.000 2.407 112 A HA 0.687 4.915 4.320 -0.154 0.000 0.248 112 A C -2.154 175.377 177.584 -0.088 0.000 1.082 112 A CA -1.257 50.739 52.037 -0.069 0.000 0.785 112 A CB -0.293 18.716 19.000 0.014 0.000 1.020 112 A HN 0.625 nan 8.150 nan 0.000 0.489 113 P HA 0.156 nan 4.420 nan 0.000 0.271 113 P C -0.515 176.774 177.300 -0.020 0.000 1.216 113 P CA -0.032 63.043 63.100 -0.042 0.000 0.776 113 P CB 0.897 32.434 31.700 -0.272 0.000 0.881 114 S N 1.195 116.917 115.700 0.036 0.000 2.480 114 S HA 0.390 4.768 4.470 -0.154 0.000 0.286 114 S C 0.044 174.636 174.600 -0.013 0.000 1.180 114 S CA -0.562 57.641 58.200 0.005 0.000 1.075 114 S CB 0.697 63.910 63.200 0.021 0.000 0.996 114 S HN 0.228 nan 8.310 nan 0.000 0.487 115 V N 3.307 123.189 119.914 -0.054 0.000 2.540 115 V HA 0.569 4.597 4.120 -0.154 0.000 0.302 115 V C -0.092 175.933 176.094 -0.116 0.000 1.035 115 V CA -0.574 61.674 62.300 -0.087 0.000 0.873 115 V CB 2.046 33.794 31.823 -0.125 0.000 0.992 115 V HN 0.871 nan 8.190 nan 0.000 0.428 116 T N 5.774 120.244 114.554 -0.141 0.000 2.841 116 T HA 0.609 4.867 4.350 -0.154 0.000 0.285 116 T C -1.072 173.445 174.700 -0.304 0.000 0.991 116 T CA -0.290 61.660 62.100 -0.251 0.000 0.966 116 T CB 1.419 70.134 68.868 -0.256 0.000 0.962 116 T HN 0.430 nan 8.240 nan 0.000 0.438 117 L N 4.208 125.211 121.223 -0.366 0.000 2.333 117 L HA 0.754 5.002 4.340 -0.154 0.000 0.280 117 L C -1.796 174.878 176.870 -0.327 0.000 1.004 117 L CA -0.636 54.055 54.840 -0.248 0.000 0.820 117 L CB 0.559 42.538 42.059 -0.134 0.000 1.247 117 L HN 0.493 nan 8.230 nan 0.000 0.416 118 F N 6.557 126.497 119.950 -0.017 0.000 2.443 118 F HA 0.693 5.128 4.527 -0.154 0.000 0.335 118 F C -1.938 173.814 175.800 -0.081 0.000 1.104 118 F CA -1.759 56.219 58.000 -0.036 0.000 1.013 118 F CB 1.426 40.392 39.000 -0.056 0.000 1.136 118 F HN 0.427 nan 8.300 nan 0.000 0.470 119 P HA 0.318 nan 4.420 nan 0.000 0.279 119 P C -2.806 174.338 177.300 -0.260 0.000 1.276 119 P CA -1.959 61.038 63.100 -0.172 0.000 0.801 119 P CB 0.497 32.217 31.700 0.033 0.000 1.127 120 P HA 0.049 nan 4.420 nan 0.000 0.269 120 P C 0.166 177.357 177.300 -0.182 0.000 1.209 120 P CA 0.291 63.148 63.100 -0.405 0.000 0.776 120 P CB 0.130 31.455 31.700 -0.624 0.000 0.876 121 S N 0.393 116.024 115.700 -0.114 0.000 2.617 121 S HA 0.149 4.527 4.470 -0.154 0.000 0.269 121 S C 1.448 176.037 174.600 -0.019 0.000 1.292 121 S CA 0.108 58.279 58.200 -0.049 0.000 1.010 121 S CB 0.647 63.812 63.200 -0.057 0.000 0.944 121 S HN 0.474 nan 8.310 nan 0.000 0.536 122 S N 1.232 116.941 115.700 0.015 0.000 2.383 122 S HA -0.199 4.179 4.470 -0.154 0.000 0.229 122 S C 1.342 175.951 174.600 0.014 0.000 1.030 122 S CA 1.346 59.565 58.200 0.032 0.000 1.002 122 S CB -0.828 62.396 63.200 0.040 0.000 0.829 122 S HN 0.797 nan 8.310 nan 0.000 0.467 123 E N 1.583 121.782 120.200 -0.002 0.000 2.051 123 E HA -0.110 4.148 4.350 -0.154 0.000 0.192 123 E C 2.112 178.703 176.600 -0.014 0.000 0.991 123 E CA 1.450 57.846 56.400 -0.008 0.000 0.799 123 E CB -0.324 29.366 29.700 -0.016 0.000 0.748 123 E HN 0.834 nan 8.360 nan 0.000 0.449 124 E N 0.476 120.659 120.200 -0.028 0.000 2.077 124 E HA -0.181 4.077 4.350 -0.154 0.000 0.193 124 E C 1.963 178.549 176.600 -0.024 0.000 0.989 124 E CA 0.800 57.178 56.400 -0.036 0.000 0.800 124 E CB -0.091 29.571 29.700 -0.063 0.000 0.746 124 E HN 0.213 nan 8.360 nan 0.000 0.452 125 L N 0.548 121.763 121.223 -0.014 0.000 2.079 125 L HA -0.237 4.011 4.340 -0.154 0.000 0.210 125 L C 2.707 179.591 176.870 0.023 0.000 1.081 125 L CA 1.460 56.311 54.840 0.018 0.000 0.752 125 L CB -0.421 41.674 42.059 0.061 0.000 0.896 125 L HN 0.246 nan 8.230 nan 0.000 0.433 126 Q N -0.361 119.450 119.800 0.018 0.000 2.226 126 Q HA -0.145 4.103 4.340 -0.154 0.000 0.204 126 Q C 2.016 178.021 176.000 0.009 0.000 0.975 126 Q CA 1.367 57.180 55.803 0.016 0.000 0.866 126 Q CB -0.179 28.566 28.738 0.012 0.000 0.915 126 Q HN 0.547 nan 8.270 nan 0.000 0.440 127 A N 0.886 123.706 122.820 0.001 0.000 2.278 127 A HA 0.008 4.236 4.320 -0.154 0.000 0.212 127 A C 0.491 178.074 177.584 -0.003 0.000 1.213 127 A CA 0.369 52.403 52.037 -0.004 0.000 0.840 127 A CB -0.203 18.790 19.000 -0.012 0.000 0.866 127 A HN 0.505 nan 8.150 nan 0.000 0.489 128 N N -1.219 117.484 118.700 0.005 0.000 2.776 128 N HA -0.133 4.515 4.740 -0.154 0.000 0.249 128 N C -0.751 174.759 175.510 0.000 0.000 1.111 128 N CA 1.168 54.223 53.050 0.009 0.000 0.711 128 N CB -0.875 37.617 38.487 0.009 0.000 1.065 128 N HN 0.425 nan 8.380 nan 0.000 0.556 129 K N -0.492 119.900 120.400 -0.012 0.000 2.480 129 K HA 0.909 5.137 4.320 -0.154 0.000 0.258 129 K C -1.051 175.514 176.600 -0.058 0.000 0.990 129 K CA -0.263 56.005 56.287 -0.032 0.000 0.857 129 K CB 1.913 34.389 32.500 -0.039 0.000 1.384 129 K HN 0.182 nan 8.250 nan 0.000 0.446 130 A N 0.739 123.501 122.820 -0.096 0.000 2.437 130 A HA 0.647 4.875 4.320 -0.154 0.000 0.293 130 A C -1.222 176.227 177.584 -0.225 0.000 1.038 130 A CA -0.520 51.405 52.037 -0.186 0.000 0.708 130 A CB 1.295 20.183 19.000 -0.187 0.000 1.251 130 A HN 0.457 nan 8.150 nan 0.000 0.409 131 T N 2.673 117.071 114.554 -0.259 0.000 2.928 131 T HA 0.544 4.802 4.350 -0.154 0.000 0.296 131 T C -0.894 173.640 174.700 -0.276 0.000 1.000 131 T CA -0.281 61.690 62.100 -0.215 0.000 0.989 131 T CB 0.894 69.720 68.868 -0.069 0.000 1.005 131 T HN 0.415 nan 8.240 nan 0.000 0.442 132 L N 3.221 124.253 121.223 -0.319 0.000 2.289 132 L HA 0.619 4.867 4.340 -0.154 0.000 0.285 132 L C -0.327 176.486 176.870 -0.094 0.000 1.049 132 L CA -0.533 54.173 54.840 -0.223 0.000 0.804 132 L CB 1.545 43.477 42.059 -0.213 0.000 1.195 132 L HN 0.414 nan 8.230 nan 0.000 0.428 133 V N 2.261 122.168 119.914 -0.012 0.000 2.378 133 V HA 0.301 4.329 4.120 -0.154 0.000 0.288 133 V C -0.509 175.606 176.094 0.034 0.000 1.016 133 V CA -0.606 61.605 62.300 -0.148 0.000 0.840 133 V CB 1.598 33.314 31.823 -0.177 0.000 0.994 133 V HN 0.860 nan 8.190 nan 0.000 0.431 134 c N 7.720 126.342 118.600 0.036 0.000 2.271 134 c HA 0.672 5.149 4.570 -0.154 0.000 0.323 134 c C -0.161 173.916 174.090 -0.023 0.000 1.245 134 c CA -0.611 55.715 56.329 -0.005 0.000 1.548 134 c CB -0.880 41.577 42.510 -0.089 0.000 2.214 134 c HN 0.837 nan 8.230 nan 0.000 0.477 135 L N 7.434 128.650 121.223 -0.012 0.000 2.282 135 L HA 0.609 4.857 4.340 -0.154 0.000 0.288 135 L C -0.275 176.616 176.870 0.035 0.000 1.033 135 L CA -0.251 54.613 54.840 0.041 0.000 0.807 135 L CB 1.084 43.192 42.059 0.083 0.000 1.209 135 L HN 0.513 nan 8.230 nan 0.000 0.423 136 I N 2.825 123.454 120.570 0.097 0.000 2.418 136 I HA 0.488 4.566 4.170 -0.154 0.000 0.287 136 I C -0.106 176.202 176.117 0.319 0.000 1.008 136 I CA -0.091 61.287 61.300 0.130 0.000 1.104 136 I CB 1.801 39.826 38.000 0.042 0.000 1.264 136 I HN 0.682 nan 8.210 nan 0.000 0.438 137 S N 2.601 118.470 115.700 0.282 0.000 2.651 137 S HA 0.499 4.877 4.470 -0.154 0.000 0.279 137 S C -0.555 174.177 174.600 0.219 0.000 1.148 137 S CA -0.784 57.562 58.200 0.244 0.000 0.837 137 S CB 2.056 65.324 63.200 0.113 0.000 1.138 137 S HN 0.706 nan 8.310 nan 0.000 0.478 138 D N 0.221 120.654 120.400 0.056 0.000 2.772 138 D HA -0.136 4.412 4.640 -0.154 0.000 0.233 138 D C -0.421 175.936 176.300 0.096 0.000 1.143 138 D CA 1.337 55.353 54.000 0.026 0.000 0.700 138 D CB -1.799 39.024 40.800 0.039 0.000 1.076 138 D HN 0.572 nan 8.370 nan 0.000 0.430 139 F N -0.943 119.034 119.950 0.046 0.000 2.470 139 F HA 0.739 5.173 4.527 -0.154 0.000 0.329 139 F C -0.488 175.448 175.800 0.226 0.000 1.072 139 F CA -1.422 56.553 58.000 -0.040 0.000 0.989 139 F CB 1.329 40.136 39.000 -0.321 0.000 1.193 139 F HN -0.092 nan 8.300 nan 0.000 0.481 140 Y N 1.987 122.452 120.300 0.274 0.000 2.390 140 Y HA 0.487 4.943 4.550 -0.157 0.000 0.324 140 Y C -3.090 173.060 175.900 0.417 0.000 1.151 140 Y CA -2.615 55.681 58.100 0.327 0.000 1.053 140 Y CB 2.249 40.835 38.460 0.210 0.000 1.277 140 Y HN 0.440 nan 8.280 nan 0.000 0.432 141 P HA 0.128 nan 4.420 nan 0.000 0.269 141 P C -0.041 177.216 177.300 -0.072 0.000 1.217 141 P CA 0.363 63.105 63.100 -0.596 0.000 0.783 141 P CB 0.702 32.127 31.700 -0.459 0.000 0.898 142 G N 0.882 109.397 108.800 -0.476 0.000 3.197 142 G HA2 0.431 4.299 3.960 -0.154 0.000 0.257 142 G HA3 0.431 4.299 3.960 -0.154 0.000 0.257 142 G C -0.307 174.490 174.900 -0.172 0.000 0.835 142 G CA 0.143 44.788 45.100 -0.759 0.000 2.001 142 G HN 0.626 nan 8.290 nan 0.000 0.625 143 A N 0.425 123.352 122.820 0.178 0.000 2.465 143 A HA 0.731 4.959 4.320 -0.154 0.000 0.292 143 A C -0.655 176.962 177.584 0.055 0.000 1.041 143 A CA -0.401 51.682 52.037 0.077 0.000 0.718 143 A CB 1.477 20.445 19.000 -0.053 0.000 1.266 143 A HN 1.407 nan 8.150 nan 0.000 0.403 144 V N -0.965 118.927 119.914 -0.036 0.000 3.114 144 V HA 0.951 4.979 4.120 -0.154 0.000 0.308 144 V C -0.477 175.567 176.094 -0.083 0.000 1.168 144 V CA -0.657 61.557 62.300 -0.143 0.000 1.015 144 V CB 1.597 33.166 31.823 -0.423 0.000 1.050 144 V HN 0.824 nan 8.190 nan 0.000 0.433 145 T N 1.926 116.430 114.554 -0.083 0.000 2.824 145 T HA 0.722 4.980 4.350 -0.154 0.000 0.282 145 T C -0.604 174.059 174.700 -0.063 0.000 0.993 145 T CA -0.421 61.651 62.100 -0.046 0.000 0.967 145 T CB 1.613 70.460 68.868 -0.035 0.000 0.960 145 T HN 0.781 nan 8.240 nan 0.000 0.441 146 V N 2.213 122.110 119.914 -0.029 0.000 2.513 146 V HA 0.894 4.922 4.120 -0.154 0.000 0.299 146 V C -0.124 175.964 176.094 -0.009 0.000 1.035 146 V CA -0.844 61.420 62.300 -0.061 0.000 0.889 146 V CB 1.517 33.328 31.823 -0.019 0.000 0.988 146 V HN 1.093 nan 8.190 nan 0.000 0.440 147 A N 3.781 126.548 122.820 -0.088 0.000 2.398 147 A HA 0.828 5.056 4.320 -0.154 0.000 0.301 147 A C -1.714 175.836 177.584 -0.056 0.000 1.041 147 A CA -0.533 51.512 52.037 0.012 0.000 0.711 147 A CB 1.015 20.017 19.000 0.003 0.000 1.240 147 A HN 0.758 nan 8.150 nan 0.000 0.420 148 W N 1.697 123.016 121.300 0.032 0.000 2.578 148 W HA 0.667 5.234 4.660 -0.155 0.000 0.346 148 W C 0.007 176.551 176.519 0.042 0.000 1.075 148 W CA -0.299 57.079 57.345 0.055 0.000 1.233 148 W CB 1.709 31.222 29.460 0.088 0.000 1.358 148 W HN 0.398 nan 8.180 nan 0.000 0.574 149 K N 1.760 122.333 120.400 0.288 0.000 2.427 149 K HA 0.718 4.945 4.320 -0.154 0.000 0.252 149 K C -1.107 175.475 176.600 -0.031 0.000 0.931 149 K CA -1.021 55.328 56.287 0.104 0.000 0.793 149 K CB 2.043 34.562 32.500 0.031 0.000 1.211 149 K HN 0.486 nan 8.250 nan 0.000 0.426 150 A N 3.141 125.804 122.820 -0.262 0.000 2.273 150 A HA 0.491 4.718 4.320 -0.154 0.000 0.320 150 A C -0.015 177.324 177.584 -0.408 0.000 1.358 150 A CA -0.124 51.406 52.037 -0.845 0.000 0.910 150 A CB 0.016 18.464 19.000 -0.920 0.000 1.159 150 A HN 0.843 nan 8.150 nan 0.000 0.526 151 D N 1.275 121.481 120.400 -0.322 0.000 3.955 151 D HA -0.257 4.291 4.640 -0.154 0.000 0.142 151 D C 1.360 177.616 176.300 -0.073 0.000 0.877 151 D CA 2.493 56.428 54.000 -0.109 0.000 1.100 151 D CB -1.164 39.624 40.800 -0.020 0.000 0.533 151 D HN 0.998 nan 8.370 nan 0.000 0.546 152 S N -0.850 114.826 115.700 -0.040 0.000 2.540 152 S HA 0.355 4.733 4.470 -0.154 0.000 0.218 152 S C 0.345 174.935 174.600 -0.018 0.000 0.977 152 S CA 0.012 58.198 58.200 -0.024 0.000 0.918 152 S CB 0.574 63.765 63.200 -0.014 0.000 0.806 152 S HN 0.296 nan 8.310 nan 0.000 0.496 153 S N 4.534 120.219 115.700 -0.026 0.000 2.554 153 S HA 0.506 4.884 4.470 -0.154 0.000 0.278 153 S C -2.625 171.973 174.600 -0.003 0.000 1.242 153 S CA -1.139 57.056 58.200 -0.009 0.000 1.051 153 S CB 1.099 64.300 63.200 0.001 0.000 0.986 153 S HN 0.363 nan 8.310 nan 0.000 0.502 154 P HA 0.183 nan 4.420 nan 0.000 0.281 154 P C -0.877 176.462 177.300 0.066 0.000 1.252 154 P CA -0.261 62.870 63.100 0.052 0.000 0.778 154 P CB 0.967 32.696 31.700 0.047 0.000 0.895 155 V N 5.749 125.730 119.914 0.112 0.000 2.384 155 V HA 0.347 4.374 4.120 -0.154 0.000 0.287 155 V C 0.913 177.078 176.094 0.119 0.000 1.020 155 V CA -0.463 61.903 62.300 0.110 0.000 0.850 155 V CB 1.185 33.094 31.823 0.142 0.000 0.987 155 V HN 0.489 nan 8.190 nan 0.000 0.436 156 R N 4.416 124.962 120.500 0.076 0.000 2.287 156 R HA 0.488 4.735 4.340 -0.154 0.000 0.197 156 R C 0.849 177.166 176.300 0.029 0.000 0.900 156 R CA 0.482 56.622 56.100 0.067 0.000 1.052 156 R CB 0.649 30.985 30.300 0.059 0.000 1.117 156 R HN 0.722 nan 8.270 nan 0.000 0.568 157 A N 0.685 123.516 122.820 0.018 0.000 2.388 157 A HA 0.486 4.713 4.320 -0.154 0.000 0.257 157 A C 1.066 178.626 177.584 -0.041 0.000 1.095 157 A CA 0.594 52.630 52.037 -0.002 0.000 0.791 157 A CB 0.035 19.040 19.000 0.009 0.000 1.029 157 A HN 0.472 nan 8.150 nan 0.000 0.489 158 G N 0.394 109.161 108.800 -0.055 0.000 2.179 158 G HA2 -0.158 3.710 3.960 -0.154 0.000 0.260 158 G HA3 -0.158 3.710 3.960 -0.154 0.000 0.260 158 G C 0.152 174.962 174.900 -0.151 0.000 0.977 158 G CA 0.212 45.252 45.100 -0.099 0.000 0.641 158 G HN 1.361 nan 8.290 nan 0.000 0.533 159 V N 1.002 120.843 119.914 -0.121 0.000 2.481 159 V HA 0.681 4.709 4.120 -0.154 0.000 0.286 159 V C -0.171 175.919 176.094 -0.007 0.000 1.042 159 V CA -0.545 61.683 62.300 -0.120 0.000 0.928 159 V CB 1.766 33.555 31.823 -0.056 0.000 0.986 159 V HN 0.270 nan 8.190 nan 0.000 0.462 160 E N 2.303 122.530 120.200 0.046 0.000 2.260 160 E HA 0.463 4.721 4.350 -0.154 0.000 0.266 160 E C -1.034 175.675 176.600 0.181 0.000 0.887 160 E CA -0.402 56.045 56.400 0.080 0.000 0.777 160 E CB 2.328 32.038 29.700 0.017 0.000 1.205 160 E HN 0.642 nan 8.360 nan 0.000 0.414 161 T N 1.637 116.291 114.554 0.167 0.000 2.824 161 T HA 0.390 4.648 4.350 -0.154 0.000 0.282 161 T C 0.302 175.096 174.700 0.158 0.000 0.993 161 T CA -0.690 61.532 62.100 0.203 0.000 0.967 161 T CB 1.380 70.361 68.868 0.189 0.000 0.960 161 T HN 0.494 nan 8.240 nan 0.000 0.441 162 T N 0.372 115.034 114.554 0.181 0.000 2.788 162 T HA 0.474 4.732 4.350 -0.154 0.000 0.287 162 T C 0.815 175.603 174.700 0.147 0.000 1.007 162 T CA -0.771 61.417 62.100 0.148 0.000 1.005 162 T CB 0.357 69.324 68.868 0.165 0.000 1.012 162 T HN 0.661 nan 8.240 nan 0.000 0.530 163 T N -0.193 114.440 114.554 0.131 0.000 2.828 163 T HA 0.462 4.720 4.350 -0.154 0.000 0.290 163 T C -2.388 172.423 174.700 0.185 0.000 1.019 163 T CA -1.472 60.709 62.100 0.136 0.000 1.031 163 T CB 0.150 69.086 68.868 0.113 0.000 1.001 163 T HN 0.674 nan 8.240 nan 0.000 0.531 164 P HA 0.273 nan 4.420 nan 0.000 0.278 164 P C -0.803 176.674 177.300 0.295 0.000 1.238 164 P CA -0.493 62.791 63.100 0.306 0.000 0.794 164 P CB 0.892 32.768 31.700 0.293 0.000 0.955 165 S N 1.394 117.257 115.700 0.272 0.000 2.519 165 S HA 0.378 4.756 4.470 -0.154 0.000 0.309 165 S C -0.286 174.318 174.600 0.007 0.000 1.100 165 S CA -1.018 57.282 58.200 0.166 0.000 1.059 165 S CB 1.542 64.796 63.200 0.089 0.000 1.008 165 S HN 0.401 nan 8.310 nan 0.000 0.478 166 K N 2.437 122.736 120.400 -0.168 0.000 2.416 166 K HA 0.129 4.357 4.320 -0.154 0.000 0.283 166 K C 0.113 176.500 176.600 -0.356 0.000 1.037 166 K CA -0.001 55.891 56.287 -0.659 0.000 0.995 166 K CB 0.418 32.587 32.500 -0.552 0.000 0.938 166 K HN 0.721 nan 8.250 nan 0.000 0.475 167 Q N 0.887 120.460 119.800 -0.379 0.000 2.171 167 Q HA 0.075 4.323 4.340 -0.154 0.000 0.217 167 Q C 1.399 177.287 176.000 -0.187 0.000 0.995 167 Q CA -0.245 55.431 55.803 -0.212 0.000 0.979 167 Q CB 1.046 29.678 28.738 -0.177 0.000 1.152 167 Q HN 0.843 nan 8.270 nan 0.000 0.525 168 S N -0.353 115.274 115.700 -0.123 0.000 2.383 168 S HA -0.200 4.177 4.470 -0.154 0.000 0.227 168 S C 1.170 175.705 174.600 -0.109 0.000 1.026 168 S CA 1.629 59.770 58.200 -0.100 0.000 0.981 168 S CB -0.746 62.413 63.200 -0.068 0.000 0.818 168 S HN 0.794 nan 8.310 nan 0.000 0.472 169 N N 1.767 120.399 118.700 -0.114 0.000 2.567 169 N HA -0.038 4.609 4.740 -0.154 0.000 0.195 169 N C -0.015 175.405 175.510 -0.149 0.000 1.242 169 N CA 0.475 53.458 53.050 -0.111 0.000 0.884 169 N CB -0.487 37.945 38.487 -0.091 0.000 1.007 169 N HN 0.291 nan 8.380 nan 0.000 0.450 170 N N -0.490 118.098 118.700 -0.186 0.000 2.936 170 N HA -0.144 4.504 4.740 -0.154 0.000 0.236 170 N C -0.687 174.666 175.510 -0.261 0.000 0.930 170 N CA 1.172 54.089 53.050 -0.222 0.000 0.966 170 N CB -0.793 37.587 38.487 -0.179 0.000 1.090 170 N HN 0.579 nan 8.380 nan 0.000 0.592 171 K N -0.516 119.738 120.400 -0.243 0.000 2.209 171 K HA 0.508 4.736 4.320 -0.154 0.000 0.238 171 K C -0.335 176.010 176.600 -0.425 0.000 1.028 171 K CA -0.282 55.925 56.287 -0.134 0.000 0.935 171 K CB 0.531 32.989 32.500 -0.071 0.000 1.162 171 K HN -0.051 nan 8.250 nan 0.000 0.485 172 Y N -0.857 119.175 120.300 -0.447 0.000 2.598 172 Y HA 0.618 5.073 4.550 -0.158 0.000 0.340 172 Y C -0.336 175.007 175.900 -0.928 0.000 1.038 172 Y CA -0.991 56.698 58.100 -0.685 0.000 1.100 172 Y CB 2.145 40.124 38.460 -0.802 0.000 1.281 172 Y HN 0.604 nan 8.280 nan 0.000 0.488 173 A N 0.582 123.232 122.820 -0.282 0.000 2.539 173 A HA 1.000 5.227 4.320 -0.154 0.000 0.296 173 A C -1.465 176.293 177.584 0.289 0.000 1.073 173 A CA -0.162 51.907 52.037 0.052 0.000 0.700 173 A CB 1.499 20.529 19.000 0.051 0.000 1.296 173 A HN 1.186 nan 8.150 nan 0.000 0.405 174 A N 0.119 123.181 122.820 0.403 0.000 2.599 174 A HA 0.945 5.173 4.320 -0.154 0.000 0.290 174 A C -0.500 177.229 177.584 0.242 0.000 1.101 174 A CA 0.145 52.376 52.037 0.322 0.000 0.674 174 A CB 0.990 20.213 19.000 0.371 0.000 1.277 174 A HN 2.410 nan 8.150 nan 0.000 0.419 175 S N -0.528 115.309 115.700 0.229 0.000 2.556 175 S HA 0.846 5.224 4.470 -0.154 0.000 0.271 175 S C -0.743 174.021 174.600 0.274 0.000 1.135 175 S CA -0.331 57.994 58.200 0.209 0.000 0.858 175 S CB 1.596 64.937 63.200 0.235 0.000 1.114 175 S HN 1.767 nan 8.310 nan 0.000 0.468 176 S N 0.587 116.432 115.700 0.241 0.000 2.538 176 S HA 0.750 5.127 4.470 -0.154 0.000 0.288 176 S C -2.069 172.759 174.600 0.380 0.000 1.108 176 S CA -0.497 57.951 58.200 0.413 0.000 0.971 176 S CB 0.583 64.077 63.200 0.491 0.000 1.041 176 S HN 0.590 nan 8.310 nan 0.000 0.483 177 Y N 2.897 123.300 120.300 0.172 0.000 2.393 177 Y HA 0.563 5.020 4.550 -0.154 0.000 0.341 177 Y C -0.171 175.512 175.900 -0.361 0.000 0.988 177 Y CA -0.889 57.191 58.100 -0.033 0.000 1.078 177 Y CB 1.577 40.012 38.460 -0.042 0.000 1.203 177 Y HN 0.518 nan 8.280 nan 0.000 0.453 178 L N 3.244 124.130 121.223 -0.563 0.000 2.316 178 L HA 0.520 4.767 4.340 -0.154 0.000 0.280 178 L C -0.808 175.796 176.870 -0.444 0.000 1.006 178 L CA -0.291 54.069 54.840 -0.800 0.000 0.836 178 L CB 0.873 42.011 42.059 -1.535 0.000 1.221 178 L HN 0.623 nan 8.230 nan 0.000 0.418 179 S N 5.943 121.476 115.700 -0.278 0.000 2.475 179 S HA 0.682 5.060 4.470 -0.154 0.000 0.281 179 S C -0.283 174.210 174.600 -0.178 0.000 1.198 179 S CA -0.388 57.699 58.200 -0.189 0.000 1.063 179 S CB 1.101 64.231 63.200 -0.116 0.000 0.972 179 S HN 0.463 nan 8.310 nan 0.000 0.486 180 L N 1.673 122.797 121.223 -0.165 0.000 2.341 180 L HA 0.596 4.843 4.340 -0.154 0.000 0.254 180 L C 0.359 177.206 176.870 -0.039 0.000 1.040 180 L CA -1.114 53.666 54.840 -0.099 0.000 0.837 180 L CB 2.176 44.151 42.059 -0.140 0.000 1.425 180 L HN 0.602 nan 8.230 nan 0.000 0.414 181 T N -3.473 111.096 114.554 0.024 0.000 2.899 181 T HA 0.318 4.575 4.350 -0.154 0.000 0.284 181 T C -2.207 172.549 174.700 0.093 0.000 1.004 181 T CA -1.742 60.384 62.100 0.044 0.000 1.043 181 T CB 1.518 70.420 68.868 0.057 0.000 1.013 181 T HN 0.298 nan 8.240 nan 0.000 0.518 182 P HA -0.103 nan 4.420 nan 0.000 0.220 182 P C 1.540 178.956 177.300 0.194 0.000 1.148 182 P CA 0.787 63.985 63.100 0.164 0.000 0.803 182 P CB 0.093 31.862 31.700 0.116 0.000 0.782 183 E N 0.107 120.388 120.200 0.134 0.000 2.106 183 E HA -0.193 4.065 4.350 -0.154 0.000 0.192 183 E C 1.902 178.599 176.600 0.161 0.000 0.984 183 E CA 1.162 57.631 56.400 0.115 0.000 0.806 183 E CB -1.037 28.708 29.700 0.075 0.000 0.750 183 E HN 0.424 nan 8.360 nan 0.000 0.458 184 Q N 0.149 120.081 119.800 0.220 0.000 2.046 184 Q HA -0.092 4.156 4.340 -0.154 0.000 0.200 184 Q C 2.035 178.359 176.000 0.541 0.000 0.975 184 Q CA 1.319 57.338 55.803 0.360 0.000 0.836 184 Q CB -0.366 28.560 28.738 0.313 0.000 0.896 184 Q HN 0.489 nan 8.270 nan 0.000 0.428 185 W N 1.865 123.271 121.300 0.177 0.000 2.338 185 W HA -0.227 4.342 4.660 -0.153 0.000 0.304 185 W C 1.113 177.776 176.519 0.241 0.000 1.212 185 W CA 1.194 58.626 57.345 0.145 0.000 1.264 185 W CB 0.109 29.561 29.460 -0.015 0.000 1.142 185 W HN 0.043 nan 8.180 nan 0.000 0.512 186 K N 0.194 120.616 120.400 0.036 0.000 2.365 186 K HA -0.065 4.163 4.320 -0.154 0.000 0.197 186 K C 2.016 178.563 176.600 -0.088 0.000 1.042 186 K CA 1.210 57.408 56.287 -0.148 0.000 0.987 186 K CB -0.073 32.401 32.500 -0.042 0.000 0.779 186 K HN 0.050 nan 8.250 nan 0.000 0.484 187 S N -0.258 115.437 115.700 -0.008 0.000 2.593 187 S HA 0.026 4.403 4.470 -0.154 0.000 0.217 187 S C 0.152 174.548 174.600 -0.341 0.000 0.966 187 S CA -0.196 57.912 58.200 -0.153 0.000 0.914 187 S CB -0.217 62.879 63.200 -0.175 0.000 0.776 187 S HN 0.203 nan 8.310 nan 0.000 0.523 188 H N 0.032 119.081 119.070 -0.036 0.000 2.670 188 H HA 0.558 5.022 4.556 -0.153 0.000 0.361 188 H C 1.021 176.265 175.328 -0.140 0.000 1.169 188 H CA -0.948 55.047 56.048 -0.088 0.000 1.198 188 H CB 1.256 30.928 29.762 -0.149 0.000 1.700 188 H HN -0.023 nan 8.280 nan 0.000 0.542 189 R N 0.831 121.327 120.500 -0.007 0.000 2.090 189 R HA 0.001 4.249 4.340 -0.154 0.000 0.228 189 R C -0.342 175.929 176.300 -0.050 0.000 1.110 189 R CA 1.267 57.337 56.100 -0.051 0.000 0.973 189 R CB 0.224 30.503 30.300 -0.035 0.000 0.869 189 R HN 0.678 nan 8.270 nan 0.000 0.440 190 S N -2.698 112.993 115.700 -0.015 0.000 2.611 190 S HA 0.400 4.778 4.470 -0.154 0.000 0.268 190 S C -1.570 173.071 174.600 0.068 0.000 1.156 190 S CA -1.049 57.191 58.200 0.066 0.000 0.817 190 S CB 1.114 64.351 63.200 0.061 0.000 1.122 190 S HN 0.123 nan 8.310 nan 0.000 0.466 191 Y N -0.035 120.397 120.300 0.219 0.000 2.512 191 Y HA 0.757 5.214 4.550 -0.154 0.000 0.348 191 Y C 0.001 176.037 175.900 0.226 0.000 0.990 191 Y CA -0.332 57.926 58.100 0.264 0.000 1.033 191 Y CB 2.847 41.563 38.460 0.426 0.000 1.259 191 Y HN 0.889 nan 8.280 nan 0.000 0.461 192 S N 1.058 116.946 115.700 0.315 0.000 2.548 192 S HA 0.460 4.838 4.470 -0.154 0.000 0.286 192 S C -1.610 172.932 174.600 -0.096 0.000 1.098 192 S CA -0.675 57.587 58.200 0.103 0.000 0.930 192 S CB 1.729 64.940 63.200 0.019 0.000 1.070 192 S HN 0.723 nan 8.310 nan 0.000 0.480 193 c N 3.608 121.969 118.600 -0.398 0.000 2.281 193 c HA 0.543 5.021 4.570 -0.154 0.000 0.323 193 c C -0.632 173.163 174.090 -0.493 0.000 1.270 193 c CA -0.334 55.458 56.329 -0.895 0.000 1.559 193 c CB -0.700 41.143 42.510 -1.112 0.000 2.239 193 c HN 0.860 nan 8.230 nan 0.000 0.488 194 Q N 4.663 124.211 119.800 -0.420 0.000 2.347 194 Q HA 0.531 4.779 4.340 -0.154 0.000 0.262 194 Q C -0.941 174.919 176.000 -0.233 0.000 0.980 194 Q CA -0.467 55.188 55.803 -0.246 0.000 0.867 194 Q CB 2.164 30.811 28.738 -0.153 0.000 1.242 194 Q HN 0.636 nan 8.270 nan 0.000 0.453 195 V N 2.752 122.545 119.914 -0.201 0.000 2.347 195 V HA 0.313 4.341 4.120 -0.154 0.000 0.280 195 V C -0.032 175.985 176.094 -0.129 0.000 1.021 195 V CA -0.492 61.698 62.300 -0.184 0.000 0.847 195 V CB 1.599 33.292 31.823 -0.216 0.000 0.990 195 V HN 0.730 nan 8.190 nan 0.000 0.444 196 T N 4.904 119.396 114.554 -0.104 0.000 2.795 196 T HA 0.450 4.708 4.350 -0.154 0.000 0.282 196 T C -0.609 174.069 174.700 -0.035 0.000 0.980 196 T CA -0.196 61.866 62.100 -0.063 0.000 1.012 196 T CB 0.320 69.153 68.868 -0.060 0.000 0.936 196 T HN 0.744 nan 8.240 nan 0.000 0.457 197 H N 2.865 121.860 119.070 -0.125 0.000 3.017 197 H HA 0.141 4.605 4.556 -0.154 0.000 0.340 197 H C -0.527 174.759 175.328 -0.070 0.000 1.014 197 H CA -0.329 55.647 56.048 -0.121 0.000 1.341 197 H CB 0.961 30.631 29.762 -0.153 0.000 1.739 197 H HN 0.661 nan 8.280 nan 0.000 0.506 198 E N 3.549 123.485 120.200 -0.438 0.000 2.297 198 E HA -0.215 4.043 4.350 -0.154 0.000 0.228 198 E C 1.007 177.538 176.600 -0.115 0.000 1.213 198 E CA 1.225 57.456 56.400 -0.282 0.000 0.712 198 E CB -1.653 27.886 29.700 -0.269 0.000 1.202 198 E HN 1.150 nan 8.360 nan 0.000 0.376 199 G N -0.678 108.066 108.800 -0.094 0.000 2.245 199 G HA2 -0.395 3.472 3.960 -0.154 0.000 0.264 199 G HA3 -0.395 3.472 3.960 -0.154 0.000 0.264 199 G C 0.304 175.185 174.900 -0.032 0.000 0.985 199 G CA 1.044 46.111 45.100 -0.054 0.000 0.625 199 G HN 1.095 nan 8.290 nan 0.000 0.536 200 S N -0.294 115.395 115.700 -0.017 0.000 2.549 200 S HA 0.772 5.150 4.470 -0.154 0.000 0.297 200 S C -0.348 174.246 174.600 -0.009 0.000 1.115 200 S CA 0.228 58.425 58.200 -0.004 0.000 1.059 200 S CB 2.450 65.659 63.200 0.017 0.000 1.046 200 S HN 0.535 nan 8.310 nan 0.000 0.506 201 T N 2.106 116.646 114.554 -0.023 0.000 2.823 201 T HA 0.576 4.833 4.350 -0.154 0.000 0.279 201 T C -0.687 173.983 174.700 -0.050 0.000 0.998 201 T CA -0.561 61.513 62.100 -0.042 0.000 0.994 201 T CB 1.305 70.144 68.868 -0.049 0.000 0.960 201 T HN 0.586 nan 8.240 nan 0.000 0.448 202 V N 3.149 123.019 119.914 -0.072 0.000 2.417 202 V HA 0.552 4.580 4.120 -0.154 0.000 0.291 202 V C -0.008 176.022 176.094 -0.108 0.000 1.024 202 V CA -0.713 61.539 62.300 -0.080 0.000 0.861 202 V CB 1.608 33.379 31.823 -0.087 0.000 0.985 202 V HN 0.873 nan 8.190 nan 0.000 0.436 203 E N 3.890 124.032 120.200 -0.097 0.000 2.293 203 E HA 0.581 4.839 4.350 -0.154 0.000 0.270 203 E C -1.434 175.104 176.600 -0.103 0.000 0.879 203 E CA -0.902 55.429 56.400 -0.114 0.000 0.756 203 E CB 1.888 31.534 29.700 -0.091 0.000 1.208 203 E HN 0.425 nan 8.360 nan 0.000 0.428 204 K N 1.746 122.070 120.400 -0.126 0.000 2.426 204 K HA 0.524 4.752 4.320 -0.154 0.000 0.251 204 K C -1.195 175.367 176.600 -0.063 0.000 0.941 204 K CA -0.729 55.499 56.287 -0.098 0.000 0.808 204 K CB 2.214 34.636 32.500 -0.129 0.000 1.265 204 K HN 0.567 nan 8.250 nan 0.000 0.432 205 T N 0.503 115.051 114.554 -0.011 0.000 2.893 205 T HA 0.599 4.857 4.350 -0.154 0.000 0.293 205 T C -0.597 174.166 174.700 0.105 0.000 1.027 205 T CA -0.789 61.346 62.100 0.058 0.000 0.988 205 T CB 1.699 70.597 68.868 0.049 0.000 1.043 205 T HN 0.380 nan 8.240 nan 0.000 0.461 206 V N -0.877 119.165 119.914 0.214 0.000 2.962 206 V HA 1.070 5.097 4.120 -0.154 0.000 0.313 206 V C -0.733 175.596 176.094 0.392 0.000 1.099 206 V CA -1.267 61.205 62.300 0.287 0.000 0.971 206 V CB 1.452 33.469 31.823 0.323 0.000 1.028 206 V HN 1.208 nan 8.190 nan 0.000 0.430 207 A N 2.861 125.868 122.820 0.312 0.000 2.454 207 A HA 1.005 5.233 4.320 -0.154 0.000 0.302 207 A C -3.045 174.540 177.584 0.003 0.000 1.079 207 A CA -2.035 50.050 52.037 0.080 0.000 0.731 207 A CB 1.502 20.511 19.000 0.015 0.000 1.299 207 A HN 0.789 nan 8.150 nan 0.000 0.413 208 P HA 0.182 nan 4.420 nan 0.000 0.258 208 P C 0.233 177.532 177.300 -0.002 0.000 1.172 208 P CA 1.420 64.284 63.100 -0.394 0.000 0.762 208 P CB -0.118 31.210 31.700 -0.620 0.000 0.764 209 T N 0.000 114.665 114.554 0.185 0.000 3.816 209 T HA 0.000 4.258 4.350 -0.154 0.000 0.228 209 T CA 0.000 62.185 62.100 0.142 0.000 1.349 209 T CB 0.000 68.921 68.868 0.088 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658