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 1jp3_1_B DATA FIRST_RESID 17 DATA SEQUENCE GCRHVAIIXD GNGRWAKKQG KIRAFGHKAG AKSVRRAVSF AANNGIEALT DATA SEQUENCE LYAFSXXXXX XXXXXXSALX ELFVWALDSE VKSLHRHNVR LRIIGDTSRF DATA SEQUENCE NSRLQERIRK SEALTAGNTG LTLNIAANYG GRWDIVQGVR QLAEKVQQGN DATA SEQUENCE LQPDQIDEEX LNQHVCXHEL APVDLVIRTG GEHRISNFLL WQIAYAELYF DATA SEQUENCE TDVLWPDFDE QDFEGALNAF AN 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 17 G C 0.000 174.939 174.900 0.065 0.000 0.946 17 G CA 0.000 45.184 45.100 0.139 0.000 0.502 18 C N 1.807 121.014 119.300 -0.155 0.000 2.657 18 C HA 0.510 4.970 4.460 -0.000 0.000 0.404 18 C C 1.837 176.687 174.990 -0.233 0.000 1.369 18 C CA 0.003 58.669 59.018 -0.587 0.000 1.665 18 C CB -0.597 26.684 27.740 -0.766 0.000 2.453 18 C HN 0.588 nan 8.230 nan 0.000 0.599 19 R N 1.993 122.407 120.500 -0.143 0.000 2.254 19 R HA 0.160 4.500 4.340 -0.000 0.000 0.193 19 R C 0.407 176.724 176.300 0.029 0.000 0.929 19 R CA 0.321 56.398 56.100 -0.037 0.000 1.038 19 R CB 0.133 30.437 30.300 0.007 0.000 1.009 19 R HN 0.878 nan 8.270 nan 0.000 0.512 20 H N 0.288 119.310 119.070 -0.080 0.000 3.018 20 H HA 0.347 4.903 4.556 -0.000 0.000 0.334 20 H C -1.617 173.698 175.328 -0.022 0.000 0.983 20 H CA -0.794 55.239 56.048 -0.027 0.000 1.363 20 H CB 1.455 31.209 29.762 -0.013 0.000 1.668 20 H HN -0.197 nan 8.280 nan 0.000 0.513 21 V N 3.814 123.921 119.914 0.322 0.000 2.513 21 V HA 0.687 4.807 4.120 -0.000 0.000 0.299 21 V C -0.087 176.143 176.094 0.227 0.000 1.035 21 V CA -0.470 61.956 62.300 0.210 0.000 0.889 21 V CB 1.324 33.334 31.823 0.312 0.000 0.988 21 V HN 0.862 nan 8.190 nan 0.000 0.440 22 A N 5.885 128.763 122.820 0.097 0.000 2.342 22 A HA 0.931 5.251 4.320 -0.000 0.000 0.323 22 A C -0.884 176.763 177.584 0.105 0.000 1.125 22 A CA -0.556 51.572 52.037 0.152 0.000 0.785 22 A CB 0.939 19.993 19.000 0.089 0.000 1.221 22 A HN 0.750 nan 8.150 nan 0.000 0.463 23 I N 2.920 123.514 120.570 0.040 0.000 2.498 23 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 23 I C -0.457 175.471 176.117 -0.315 0.000 1.032 23 I CA -0.286 60.902 61.300 -0.187 0.000 1.073 23 I CB 1.810 39.587 38.000 -0.371 0.000 1.251 23 I HN 0.564 nan 8.210 nan 0.000 0.426 27 G N 2.105 111.036 108.800 0.219 0.000 2.227 27 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.168 27 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.168 27 G C 0.912 175.955 174.900 0.239 0.000 1.006 27 G CA 0.428 45.664 45.100 0.228 0.000 0.684 27 G HN 0.512 nan 8.290 nan 0.000 0.489 28 N N 0.560 119.385 118.700 0.208 0.000 2.084 28 N HA -0.055 4.685 4.740 -0.000 0.000 0.190 28 N C 2.443 178.026 175.510 0.121 0.000 1.030 28 N CA 1.241 54.377 53.050 0.143 0.000 0.849 28 N CB -0.203 38.355 38.487 0.118 0.000 1.012 28 N HN 0.421 nan 8.380 nan 0.000 0.423 29 G N 1.455 110.299 108.800 0.074 0.000 2.433 29 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 29 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 29 G C 1.523 176.494 174.900 0.118 0.000 1.186 29 G CA 0.485 45.617 45.100 0.053 0.000 0.779 29 G HN 0.230 nan 8.290 nan 0.000 0.543 30 R N -1.154 119.433 120.500 0.144 0.000 2.105 30 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 30 R C 2.248 178.651 176.300 0.172 0.000 1.135 30 R CA 1.389 57.569 56.100 0.135 0.000 0.967 30 R CB -0.398 29.984 30.300 0.137 0.000 0.861 30 R HN 0.571 nan 8.270 nan 0.000 0.442 31 W N 1.105 122.432 121.300 0.045 0.000 2.355 31 W HA -0.180 4.479 4.660 -0.001 0.000 0.309 31 W C 2.301 178.856 176.519 0.060 0.000 1.206 31 W CA 1.904 59.279 57.345 0.051 0.000 1.284 31 W CB -0.349 29.143 29.460 0.052 0.000 1.145 31 W HN 0.089 nan 8.180 nan 0.000 0.502 32 A N 0.339 123.366 122.820 0.346 0.000 1.902 32 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 32 A C 2.012 179.587 177.584 -0.015 0.000 1.181 32 A CA 2.098 54.251 52.037 0.194 0.000 0.623 32 A CB -0.987 18.174 19.000 0.267 0.000 0.818 32 A HN 0.406 nan 8.150 nan 0.000 0.443 33 K N -0.085 120.317 120.400 0.003 0.000 2.026 33 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 33 K C 1.969 178.515 176.600 -0.090 0.000 1.048 33 K CA 1.785 58.053 56.287 -0.032 0.000 0.929 33 K CB -0.188 32.310 32.500 -0.002 0.000 0.713 33 K HN 0.427 nan 8.250 nan 0.000 0.439 34 K N -0.022 120.305 120.400 -0.120 0.000 2.209 34 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 34 K C 1.886 178.341 176.600 -0.242 0.000 1.048 34 K CA 1.056 57.245 56.287 -0.164 0.000 0.940 34 K CB 0.137 32.534 32.500 -0.171 0.000 0.729 34 K HN 0.197 nan 8.250 nan 0.000 0.451 35 Q N -0.711 118.881 119.800 -0.346 0.000 2.360 35 Q HA 0.067 4.407 4.340 -0.000 0.000 0.202 35 Q C 0.776 176.632 176.000 -0.240 0.000 0.915 35 Q CA 0.658 56.243 55.803 -0.364 0.000 0.943 35 Q CB 1.128 29.517 28.738 -0.582 0.000 1.064 35 Q HN 0.491 nan 8.270 nan 0.000 0.511 36 G N 1.658 110.351 108.800 -0.179 0.000 2.176 36 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 36 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 36 G C 0.010 174.820 174.900 -0.149 0.000 1.024 36 G CA 0.309 45.325 45.100 -0.139 0.000 0.755 36 G HN 0.098 nan 8.290 nan 0.000 0.507 37 K N -0.261 120.057 120.400 -0.137 0.000 2.306 37 K HA 0.705 5.025 4.320 -0.000 0.000 0.236 37 K C 1.048 177.642 176.600 -0.010 0.000 1.013 37 K CA -0.973 55.239 56.287 -0.125 0.000 0.857 37 K CB 1.697 34.074 32.500 -0.205 0.000 1.214 37 K HN 0.551 nan 8.250 nan 0.000 0.449 38 I N -1.580 119.002 120.570 0.020 0.000 2.764 38 I HA 0.216 4.386 4.170 -0.000 0.000 0.294 38 I C 1.279 177.453 176.117 0.094 0.000 1.045 38 I CA -0.507 60.822 61.300 0.048 0.000 1.340 38 I CB 0.730 38.754 38.000 0.040 0.000 1.436 38 I HN 0.431 nan 8.210 nan 0.000 0.567 39 R N 3.252 123.778 120.500 0.044 0.000 2.153 39 R HA -0.236 4.103 4.340 -0.000 0.000 0.252 39 R C 2.164 178.426 176.300 -0.063 0.000 1.158 39 R CA 1.936 58.017 56.100 -0.030 0.000 0.975 39 R CB -0.766 29.527 30.300 -0.012 0.000 0.871 39 R HN 0.926 nan 8.270 nan 0.000 0.450 40 A N 0.650 123.521 122.820 0.085 0.000 1.940 40 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 40 A C 1.945 179.629 177.584 0.167 0.000 1.176 40 A CA 1.161 53.287 52.037 0.148 0.000 0.631 40 A CB -0.595 18.484 19.000 0.132 0.000 0.814 40 A HN 0.362 nan 8.150 nan 0.000 0.446 41 F N 1.073 121.060 119.950 0.061 0.000 2.186 41 F HA 0.004 4.530 4.527 -0.001 0.000 0.299 41 F C 2.298 178.207 175.800 0.181 0.000 1.090 41 F CA 1.296 59.367 58.000 0.119 0.000 1.307 41 F CB -0.608 38.467 39.000 0.125 0.000 1.019 41 F HN 0.207 nan 8.300 nan 0.000 0.489 42 G N -1.112 107.817 108.800 0.215 0.000 2.408 42 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.217 42 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.217 42 G C 1.507 176.348 174.900 -0.098 0.000 1.150 42 G CA 0.900 46.085 45.100 0.142 0.000 0.776 42 G HN 0.406 nan 8.290 nan 0.000 0.542 43 H N 0.780 119.869 119.070 0.031 0.000 2.389 43 H HA 0.068 4.624 4.556 -0.001 0.000 0.299 43 H C 2.506 177.797 175.328 -0.062 0.000 1.081 43 H CA 1.042 57.084 56.048 -0.011 0.000 1.345 43 H CB 0.100 29.860 29.762 -0.002 0.000 1.393 43 H HN 0.237 nan 8.280 nan 0.000 0.520 44 K N 0.633 121.036 120.400 0.005 0.000 2.057 44 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 44 K C 2.256 178.745 176.600 -0.184 0.000 1.050 44 K CA 0.912 57.153 56.287 -0.077 0.000 0.935 44 K CB -0.224 32.205 32.500 -0.118 0.000 0.715 44 K HN 0.202 nan 8.250 nan 0.000 0.439 45 A N 1.150 123.757 122.820 -0.356 0.000 1.930 45 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 45 A C 2.480 179.829 177.584 -0.392 0.000 1.175 45 A CA 1.868 53.600 52.037 -0.509 0.000 0.627 45 A CB -1.010 17.393 19.000 -0.995 0.000 0.815 45 A HN 0.375 nan 8.150 nan 0.000 0.443 46 G N -0.411 108.251 108.800 -0.231 0.000 2.422 46 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.218 46 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.218 46 G C 1.694 176.687 174.900 0.155 0.000 1.146 46 G CA 1.380 46.503 45.100 0.040 0.000 0.769 46 G HN 0.774 nan 8.290 nan 0.000 0.547 47 A N 0.800 123.665 122.820 0.074 0.000 1.930 47 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 47 A C 2.299 179.916 177.584 0.055 0.000 1.175 47 A CA 1.821 53.912 52.037 0.091 0.000 0.627 47 A CB -0.290 18.752 19.000 0.071 0.000 0.815 47 A HN 0.382 nan 8.150 nan 0.000 0.443 48 K N -0.471 119.911 120.400 -0.031 0.000 2.097 48 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 48 K C 2.335 178.893 176.600 -0.070 0.000 1.049 48 K CA 1.294 57.549 56.287 -0.053 0.000 0.933 48 K CB -0.220 32.215 32.500 -0.107 0.000 0.717 48 K HN 0.414 nan 8.250 nan 0.000 0.442 49 S N 0.633 116.240 115.700 -0.155 0.000 2.383 49 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 49 S C 1.976 176.585 174.600 0.016 0.000 1.026 49 S CA 0.788 58.810 58.200 -0.297 0.000 0.981 49 S CB -0.080 62.601 63.200 -0.866 0.000 0.818 49 S HN 0.060 nan 8.310 nan 0.000 0.472 50 V N 1.897 121.980 119.914 0.282 0.000 2.295 50 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 50 V C 2.590 178.816 176.094 0.221 0.000 1.049 50 V CA 2.126 64.660 62.300 0.389 0.000 1.024 50 V CB -0.719 31.268 31.823 0.273 0.000 0.648 50 V HN 0.461 nan 8.190 nan 0.000 0.447 51 R N 0.205 120.781 120.500 0.127 0.000 2.083 51 R HA -0.232 4.108 4.340 -0.000 0.000 0.237 51 R C 2.544 178.899 176.300 0.091 0.000 1.137 51 R CA 2.190 58.338 56.100 0.080 0.000 0.951 51 R CB -0.332 29.993 30.300 0.040 0.000 0.851 51 R HN 0.458 nan 8.270 nan 0.000 0.434 52 R N -0.127 120.420 120.500 0.078 0.000 2.081 52 R HA -0.105 4.234 4.340 -0.000 0.000 0.235 52 R C 2.045 178.464 176.300 0.199 0.000 1.131 52 R CA 1.564 57.716 56.100 0.086 0.000 0.960 52 R CB -0.290 30.011 30.300 0.003 0.000 0.856 52 R HN 0.320 nan 8.270 nan 0.000 0.436 53 A N 0.298 123.287 122.820 0.281 0.000 1.898 53 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 53 A C 2.250 180.114 177.584 0.466 0.000 1.181 53 A CA 1.374 53.721 52.037 0.517 0.000 0.620 53 A CB -0.437 18.936 19.000 0.622 0.000 0.819 53 A HN 0.221 nan 8.150 nan 0.000 0.442 54 V N 0.053 120.147 119.914 0.300 0.000 2.295 54 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 54 V C 2.793 178.973 176.094 0.144 0.000 1.049 54 V CA 2.375 64.797 62.300 0.204 0.000 1.024 54 V CB -0.843 31.055 31.823 0.125 0.000 0.648 54 V HN 0.560 nan 8.190 nan 0.000 0.447 55 S N -0.346 115.427 115.700 0.121 0.000 2.368 55 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 55 S C 1.780 176.427 174.600 0.079 0.000 1.030 55 S CA 1.785 60.026 58.200 0.069 0.000 0.999 55 S CB -0.485 62.747 63.200 0.054 0.000 0.844 55 S HN 0.585 nan 8.310 nan 0.000 0.459 56 F N 2.515 122.456 119.950 -0.015 0.000 2.134 56 F HA -0.112 4.414 4.527 -0.000 0.000 0.299 56 F C 2.342 178.012 175.800 -0.216 0.000 1.097 56 F CA 1.045 58.971 58.000 -0.123 0.000 1.264 56 F CB -0.661 38.249 39.000 -0.151 0.000 1.001 56 F HN 0.177 nan 8.300 nan 0.000 0.479 57 A N 0.256 123.072 122.820 -0.007 0.000 1.902 57 A HA -0.060 4.259 4.320 -0.000 0.000 0.217 57 A C 2.392 179.891 177.584 -0.141 0.000 1.181 57 A CA 1.770 53.742 52.037 -0.107 0.000 0.623 57 A CB -1.553 17.524 19.000 0.128 0.000 0.818 57 A HN 0.485 nan 8.150 nan 0.000 0.443 58 A N 0.192 122.971 122.820 -0.069 0.000 1.898 58 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 58 A C 1.847 179.360 177.584 -0.119 0.000 1.181 58 A CA 1.630 53.628 52.037 -0.065 0.000 0.620 58 A CB -0.833 18.157 19.000 -0.016 0.000 0.819 58 A HN 0.718 nan 8.150 nan 0.000 0.442 59 N N -0.102 118.496 118.700 -0.170 0.000 2.459 59 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 59 N C 0.280 175.612 175.510 -0.298 0.000 1.046 59 N CA 0.615 53.542 53.050 -0.205 0.000 0.904 59 N CB -0.008 38.357 38.487 -0.204 0.000 0.964 59 N HN 0.424 nan 8.380 nan 0.000 0.444 60 N N -0.055 118.397 118.700 -0.413 0.000 2.338 60 N HA 0.091 4.831 4.740 -0.000 0.000 0.251 60 N C 0.404 175.749 175.510 -0.274 0.000 1.199 60 N CA 0.158 52.949 53.050 -0.432 0.000 0.879 60 N CB 1.290 39.310 38.487 -0.777 0.000 1.159 60 N HN 0.168 nan 8.380 nan 0.000 0.514 61 G N 1.445 110.129 108.800 -0.193 0.000 2.168 61 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.257 61 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.257 61 G C 0.183 175.016 174.900 -0.111 0.000 0.997 61 G CA -0.045 44.978 45.100 -0.128 0.000 0.708 61 G HN 0.395 nan 8.290 nan 0.000 0.520 62 I N 0.530 121.024 120.570 -0.126 0.000 2.471 62 I HA 0.124 4.293 4.170 -0.000 0.000 0.286 62 I C 1.584 177.664 176.117 -0.061 0.000 1.079 62 I CA -0.136 61.115 61.300 -0.082 0.000 1.398 62 I CB 0.817 38.784 38.000 -0.055 0.000 1.403 62 I HN 0.239 nan 8.210 nan 0.000 0.530 63 E N 4.671 124.835 120.200 -0.060 0.000 2.107 63 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 63 E C 0.333 176.864 176.600 -0.115 0.000 0.982 63 E CA 0.543 56.899 56.400 -0.074 0.000 0.809 63 E CB 0.221 29.880 29.700 -0.069 0.000 0.756 63 E HN 0.728 nan 8.360 nan 0.000 0.459 64 A N 0.831 123.551 122.820 -0.166 0.000 2.520 64 A HA 0.572 4.892 4.320 -0.000 0.000 0.298 64 A C -1.764 175.744 177.584 -0.126 0.000 1.051 64 A CA -0.659 51.199 52.037 -0.299 0.000 0.690 64 A CB 1.508 20.001 19.000 -0.845 0.000 1.281 64 A HN 0.075 nan 8.150 nan 0.000 0.402 65 L N 1.480 122.695 121.223 -0.012 0.000 2.406 65 L HA 0.758 5.098 4.340 -0.000 0.000 0.272 65 L C -0.714 176.251 176.870 0.158 0.000 0.980 65 L CA 0.311 55.243 54.840 0.153 0.000 0.831 65 L CB 2.157 44.325 42.059 0.181 0.000 1.253 65 L HN 0.617 nan 8.230 nan 0.000 0.406 66 T N 6.409 121.107 114.554 0.241 0.000 2.786 66 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 66 T C -0.509 174.306 174.700 0.192 0.000 0.992 66 T CA -0.272 61.971 62.100 0.238 0.000 0.954 66 T CB 0.731 69.794 68.868 0.325 0.000 0.934 66 T HN 0.413 nan 8.240 nan 0.000 0.440 67 L N 3.693 124.968 121.223 0.086 0.000 2.322 67 L HA 0.565 4.905 4.340 -0.000 0.000 0.281 67 L C -1.082 175.707 176.870 -0.134 0.000 1.014 67 L CA -1.174 53.620 54.840 -0.077 0.000 0.815 67 L CB 1.475 43.464 42.059 -0.117 0.000 1.247 67 L HN 0.662 nan 8.230 nan 0.000 0.421 68 Y N 2.620 122.608 120.300 -0.521 0.000 2.332 68 Y HA 0.619 5.169 4.550 -0.000 0.000 0.326 68 Y C -0.074 175.535 175.900 -0.486 0.000 0.978 68 Y CA -0.823 56.911 58.100 -0.609 0.000 1.205 68 Y CB 1.588 39.239 38.460 -1.348 0.000 1.131 68 Y HN 0.639 nan 8.280 nan 0.000 0.462 69 A N 6.971 129.417 122.820 -0.625 0.000 2.376 69 A HA 0.246 4.566 4.320 -0.000 0.000 0.298 69 A C -1.017 176.230 177.584 -0.562 0.000 1.271 69 A CA -0.289 51.434 52.037 -0.524 0.000 0.926 69 A CB -0.677 18.052 19.000 -0.451 0.000 1.141 69 A HN 0.718 nan 8.150 nan 0.000 0.539 70 F N 4.328 124.030 119.950 -0.413 0.000 2.467 70 F HA 0.417 4.944 4.527 0.000 0.000 0.362 70 F C 0.803 176.504 175.800 -0.165 0.000 1.090 70 F CA 0.198 58.057 58.000 -0.235 0.000 1.202 70 F CB 0.742 39.728 39.000 -0.023 0.000 1.113 70 F HN 0.585 nan 8.300 nan 0.000 0.541 84 A N 2.633 125.419 122.820 -0.056 0.000 1.873 84 A HA 0.407 4.727 4.320 -0.000 0.000 0.215 84 A C 1.156 178.703 177.584 -0.062 0.000 1.186 84 A CA 0.898 52.902 52.037 -0.054 0.000 0.616 84 A CB -0.782 18.185 19.000 -0.054 0.000 0.823 84 A HN 0.575 nan 8.150 nan 0.000 0.442 88 L N 1.323 122.608 121.223 0.103 0.000 2.141 88 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 88 L C 2.023 179.091 176.870 0.330 0.000 1.094 88 L CA 1.515 56.455 54.840 0.165 0.000 0.763 88 L CB -0.458 41.627 42.059 0.043 0.000 0.908 88 L HN 0.103 nan 8.230 nan 0.000 0.437 89 F N -0.588 119.392 119.950 0.050 0.000 2.146 89 F HA -0.106 4.420 4.527 -0.001 0.000 0.298 89 F C 2.311 178.148 175.800 0.062 0.000 1.096 89 F CA 1.530 59.551 58.000 0.034 0.000 1.275 89 F CB -0.812 38.161 39.000 -0.045 0.000 1.008 89 F HN -0.050 nan 8.300 nan 0.000 0.480 90 V N -0.640 119.364 119.914 0.151 0.000 2.287 90 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 90 V C 2.167 178.318 176.094 0.096 0.000 1.053 90 V CA 2.124 64.441 62.300 0.029 0.000 1.027 90 V CB -1.260 30.590 31.823 0.046 0.000 0.646 90 V HN 0.604 nan 8.190 nan 0.000 0.447 91 W N 0.948 122.262 121.300 0.023 0.000 2.335 91 W HA -0.208 4.452 4.660 0.000 0.000 0.311 91 W C 2.459 179.002 176.519 0.041 0.000 1.213 91 W CA 2.283 59.643 57.345 0.025 0.000 1.274 91 W CB -0.425 29.050 29.460 0.026 0.000 1.148 91 W HN 0.194 nan 8.180 nan 0.000 0.498 92 A N 0.429 123.347 122.820 0.163 0.000 1.883 92 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 92 A C 2.105 179.599 177.584 -0.150 0.000 1.186 92 A CA 1.983 53.983 52.037 -0.062 0.000 0.624 92 A CB -1.161 17.992 19.000 0.255 0.000 0.822 92 A HN 0.415 nan 8.150 nan 0.000 0.444 93 L N -0.487 120.710 121.223 -0.043 0.000 2.012 93 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 93 L C 2.132 178.909 176.870 -0.155 0.000 1.073 93 L CA 1.647 56.431 54.840 -0.094 0.000 0.748 93 L CB -0.735 41.230 42.059 -0.157 0.000 0.891 93 L HN 0.290 nan 8.230 nan 0.000 0.431 94 D N -0.605 119.681 120.400 -0.190 0.000 2.221 94 D HA -0.152 4.488 4.640 -0.000 0.000 0.204 94 D C 2.317 178.459 176.300 -0.264 0.000 0.982 94 D CA 1.626 55.508 54.000 -0.197 0.000 0.857 94 D CB -0.034 40.665 40.800 -0.169 0.000 0.934 94 D HN 0.394 nan 8.370 nan 0.000 0.475 95 S N -0.840 114.602 115.700 -0.431 0.000 2.492 95 S HA 0.073 4.543 4.470 -0.000 0.000 0.218 95 S C 1.492 175.935 174.600 -0.261 0.000 1.016 95 S CA 0.092 58.035 58.200 -0.428 0.000 0.916 95 S CB 0.375 63.095 63.200 -0.800 0.000 0.791 95 S HN 0.006 nan 8.310 nan 0.000 0.513 96 E N 1.060 121.132 120.200 -0.213 0.000 2.413 96 E HA 0.248 4.598 4.350 -0.000 0.000 0.203 96 E C 2.007 178.579 176.600 -0.048 0.000 0.957 96 E CA 0.306 56.641 56.400 -0.109 0.000 0.950 96 E CB -0.028 29.622 29.700 -0.083 0.000 0.957 96 E HN 0.371 nan 8.360 nan 0.000 0.497 97 V N 2.050 121.932 119.914 -0.052 0.000 2.343 97 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 97 V C 2.255 178.368 176.094 0.032 0.000 1.051 97 V CA 1.775 64.066 62.300 -0.014 0.000 1.036 97 V CB -0.405 31.392 31.823 -0.044 0.000 0.654 97 V HN 0.195 nan 8.190 nan 0.000 0.451 98 K N -0.059 120.352 120.400 0.019 0.000 2.103 98 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 98 K C 2.522 179.188 176.600 0.109 0.000 1.048 98 K CA 1.708 58.037 56.287 0.071 0.000 0.930 98 K CB -0.361 32.158 32.500 0.032 0.000 0.716 98 K HN 0.423 nan 8.250 nan 0.000 0.444 99 S N 0.994 116.743 115.700 0.082 0.000 2.368 99 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 99 S C 1.922 176.649 174.600 0.212 0.000 1.029 99 S CA 0.754 59.038 58.200 0.140 0.000 0.988 99 S CB -0.158 63.090 63.200 0.080 0.000 0.838 99 S HN 0.190 nan 8.310 nan 0.000 0.462 100 L N 0.582 121.877 121.223 0.120 0.000 2.042 100 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 100 L C 2.645 179.625 176.870 0.183 0.000 1.076 100 L CA 1.889 56.801 54.840 0.120 0.000 0.749 100 L CB -0.799 41.304 42.059 0.074 0.000 0.893 100 L HN 0.452 nan 8.230 nan 0.000 0.432 101 H N 0.653 119.757 119.070 0.057 0.000 2.352 101 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 101 H C 2.364 177.712 175.328 0.034 0.000 1.097 101 H CA 1.712 57.780 56.048 0.035 0.000 1.311 101 H CB 0.057 29.826 29.762 0.012 0.000 1.377 101 H HN 0.081 nan 8.280 nan 0.000 0.504 102 R N -0.967 119.518 120.500 -0.024 0.000 2.148 102 R HA -0.101 4.239 4.340 -0.000 0.000 0.227 102 R C 1.229 177.421 176.300 -0.179 0.000 1.103 102 R CA 1.265 57.274 56.100 -0.151 0.000 0.983 102 R CB -0.163 30.079 30.300 -0.097 0.000 0.874 102 R HN 0.526 nan 8.270 nan 0.000 0.451 103 H N -0.367 118.671 119.070 -0.053 0.000 2.533 103 H HA 0.068 4.624 4.556 -0.000 0.000 0.271 103 H C 0.227 175.531 175.328 -0.040 0.000 1.000 103 H CA 0.160 56.185 56.048 -0.038 0.000 1.149 103 H CB -0.036 29.718 29.762 -0.013 0.000 1.375 103 H HN 0.106 nan 8.280 nan 0.000 0.582 104 N N -0.161 118.544 118.700 0.009 0.000 2.747 104 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 104 N C -1.310 174.227 175.510 0.046 0.000 1.107 104 N CA 0.496 53.544 53.050 -0.003 0.000 0.707 104 N CB -1.464 37.005 38.487 -0.030 0.000 1.054 104 N HN 0.088 nan 8.380 nan 0.000 0.555 105 V N 0.957 120.922 119.914 0.084 0.000 2.439 105 V HA 0.352 4.472 4.120 -0.000 0.000 0.282 105 V C 0.982 177.123 176.094 0.078 0.000 1.039 105 V CA -0.576 61.767 62.300 0.072 0.000 0.913 105 V CB 1.529 33.396 31.823 0.074 0.000 0.983 105 V HN 0.293 nan 8.190 nan 0.000 0.460 106 R N 4.131 124.660 120.500 0.048 0.000 2.265 106 R HA 0.568 4.908 4.340 -0.000 0.000 0.319 106 R C -1.172 175.149 176.300 0.034 0.000 1.006 106 R CA -0.635 55.490 56.100 0.042 0.000 0.880 106 R CB 1.063 31.374 30.300 0.018 0.000 1.077 106 R HN 0.570 nan 8.270 nan 0.000 0.454 107 L N 4.238 125.483 121.223 0.036 0.000 2.295 107 L HA 0.553 4.893 4.340 -0.000 0.000 0.285 107 L C -0.979 175.913 176.870 0.037 0.000 1.035 107 L CA -0.187 54.678 54.840 0.041 0.000 0.806 107 L CB 1.267 43.350 42.059 0.041 0.000 1.214 107 L HN 0.636 nan 8.230 nan 0.000 0.426 108 R N 5.395 125.927 120.500 0.053 0.000 2.621 108 R HA 0.504 4.843 4.340 -0.000 0.000 0.284 108 R C -1.788 174.571 176.300 0.098 0.000 0.998 108 R CA -0.691 55.445 56.100 0.060 0.000 0.895 108 R CB 1.693 32.019 30.300 0.043 0.000 1.195 108 R HN 0.579 nan 8.270 nan 0.000 0.450 109 I N 6.247 126.887 120.570 0.118 0.000 2.354 109 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 109 I C 0.649 176.867 176.117 0.169 0.000 0.989 109 I CA -0.917 60.486 61.300 0.172 0.000 1.188 109 I CB 1.310 39.436 38.000 0.210 0.000 1.342 109 I HN 0.525 nan 8.210 nan 0.000 0.457 110 I N 2.862 123.547 120.570 0.191 0.000 2.441 110 I HA 1.000 5.170 4.170 -0.000 0.000 0.295 110 I C 0.215 176.544 176.117 0.354 0.000 0.994 110 I CA -0.315 61.146 61.300 0.269 0.000 1.144 110 I CB 1.985 40.100 38.000 0.192 0.000 1.314 110 I HN 0.675 nan 8.210 nan 0.000 0.445 111 G N 3.767 112.810 108.800 0.405 0.000 2.347 111 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.477 111 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.477 111 G C -1.891 172.697 174.900 -0.521 0.000 1.349 111 G CA -0.779 44.270 45.100 -0.085 0.000 1.000 111 G HN 0.906 nan 8.290 nan 0.000 0.605 112 D N 0.396 120.144 120.400 -1.087 0.000 2.422 112 D HA 0.465 5.104 4.640 -0.000 0.000 0.227 112 D C 1.738 177.619 176.300 -0.698 0.000 1.190 112 D CA 0.500 54.034 54.000 -0.778 0.000 0.905 112 D CB 0.507 40.704 40.800 -1.005 0.000 1.034 112 D HN 0.665 nan 8.370 nan 0.000 0.507 113 T N -0.792 113.366 114.554 -0.660 0.000 3.086 113 T HA -0.039 4.311 4.350 -0.000 0.000 0.250 113 T C 1.860 176.165 174.700 -0.658 0.000 1.074 113 T CA 0.381 61.765 62.100 -1.193 0.000 0.988 113 T CB -0.151 68.336 68.868 -0.636 0.000 0.988 113 T HN 0.218 nan 8.240 nan 0.000 0.530 114 S N 2.423 117.924 115.700 -0.331 0.000 2.402 114 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 114 S C 1.894 176.448 174.600 -0.077 0.000 1.030 114 S CA 0.642 58.764 58.200 -0.130 0.000 1.003 114 S CB -0.492 62.685 63.200 -0.039 0.000 0.813 114 S HN 0.610 nan 8.310 nan 0.000 0.477 115 R N -0.462 119.989 120.500 -0.082 0.000 2.432 115 R HA 0.348 4.687 4.340 -0.000 0.000 0.260 115 R C -0.601 175.829 176.300 0.217 0.000 0.935 115 R CA -0.435 55.697 56.100 0.054 0.000 1.080 115 R CB 0.145 30.478 30.300 0.056 0.000 1.155 115 R HN 0.316 nan 8.270 nan 0.000 0.531 116 F N 2.217 122.167 119.950 0.001 0.000 2.440 116 F HA 0.038 4.565 4.527 -0.000 0.000 0.323 116 F C 1.178 176.980 175.800 0.003 0.000 1.192 116 F CA -1.918 56.086 58.000 0.007 0.000 1.252 116 F CB -0.036 38.974 39.000 0.017 0.000 1.214 116 F HN 0.118 nan 8.300 nan 0.000 0.578 117 N N -0.997 117.818 118.700 0.191 0.000 2.441 117 N HA 0.004 4.744 4.740 -0.000 0.000 0.251 117 N C 0.839 176.405 175.510 0.093 0.000 1.242 117 N CA 0.494 53.605 53.050 0.100 0.000 0.898 117 N CB 0.340 38.858 38.487 0.050 0.000 1.100 117 N HN 0.533 nan 8.380 nan 0.000 0.443 118 S N 1.532 117.267 115.700 0.058 0.000 2.387 118 S HA -0.346 4.124 4.470 -0.000 0.000 0.230 118 S C 1.791 176.408 174.600 0.028 0.000 1.035 118 S CA 1.217 59.441 58.200 0.040 0.000 1.014 118 S CB -0.496 62.720 63.200 0.026 0.000 0.836 118 S HN 0.756 nan 8.310 nan 0.000 0.466 119 R N 0.247 120.761 120.500 0.023 0.000 2.092 119 R HA 0.026 4.366 4.340 -0.000 0.000 0.231 119 R C 2.385 178.684 176.300 -0.002 0.000 1.119 119 R CA 1.352 57.457 56.100 0.008 0.000 0.970 119 R CB -0.434 29.870 30.300 0.007 0.000 0.864 119 R HN 0.483 nan 8.270 nan 0.000 0.440 120 L N 1.131 122.362 121.223 0.013 0.000 2.109 120 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 120 L C 1.943 178.815 176.870 0.002 0.000 1.086 120 L CA 1.679 56.512 54.840 -0.011 0.000 0.760 120 L CB -0.435 41.636 42.059 0.021 0.000 0.910 120 L HN 0.233 nan 8.230 nan 0.000 0.437 121 Q N -0.645 119.191 119.800 0.060 0.000 2.124 121 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 121 Q C 2.081 178.075 176.000 -0.010 0.000 0.977 121 Q CA 1.754 57.578 55.803 0.035 0.000 0.850 121 Q CB -0.140 28.619 28.738 0.035 0.000 0.901 121 Q HN 0.520 nan 8.270 nan 0.000 0.429 122 E N 0.738 120.930 120.200 -0.013 0.000 2.106 122 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 122 E C 1.837 178.407 176.600 -0.048 0.000 0.984 122 E CA 1.011 57.396 56.400 -0.025 0.000 0.806 122 E CB 0.137 29.827 29.700 -0.017 0.000 0.750 122 E HN 0.083 nan 8.360 nan 0.000 0.458 123 R N 0.118 120.577 120.500 -0.068 0.000 2.092 123 R HA -0.016 4.324 4.340 -0.000 0.000 0.231 123 R C 2.459 178.682 176.300 -0.129 0.000 1.119 123 R CA 1.083 57.122 56.100 -0.101 0.000 0.970 123 R CB -0.690 29.533 30.300 -0.128 0.000 0.864 123 R HN 0.371 nan 8.270 nan 0.000 0.440 124 I N 0.176 120.661 120.570 -0.141 0.000 2.202 124 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 124 I C 2.821 178.895 176.117 -0.070 0.000 1.091 124 I CA 0.979 62.199 61.300 -0.135 0.000 1.368 124 I CB -0.298 37.636 38.000 -0.110 0.000 1.058 124 I HN 0.110 nan 8.210 nan 0.000 0.410 125 R N 1.525 121.995 120.500 -0.051 0.000 2.091 125 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 125 R C 2.235 178.508 176.300 -0.044 0.000 1.136 125 R CA 1.602 57.681 56.100 -0.035 0.000 0.959 125 R CB -0.036 30.249 30.300 -0.025 0.000 0.856 125 R HN 0.307 nan 8.270 nan 0.000 0.437 126 K N -0.374 119.993 120.400 -0.055 0.000 2.097 126 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 126 K C 2.152 178.704 176.600 -0.079 0.000 1.050 126 K CA 1.593 57.843 56.287 -0.063 0.000 0.938 126 K CB 0.024 32.486 32.500 -0.062 0.000 0.718 126 K HN 0.108 nan 8.250 nan 0.000 0.442 127 S N 1.377 117.028 115.700 -0.081 0.000 2.368 127 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 127 S C 1.753 176.313 174.600 -0.067 0.000 1.029 127 S CA 1.152 59.302 58.200 -0.083 0.000 0.988 127 S CB -0.092 63.061 63.200 -0.078 0.000 0.838 127 S HN 0.335 nan 8.310 nan 0.000 0.462 128 E N 1.506 121.678 120.200 -0.047 0.000 2.072 128 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 128 E C 2.401 178.977 176.600 -0.040 0.000 0.985 128 E CA 0.973 57.356 56.400 -0.028 0.000 0.801 128 E CB -0.271 29.423 29.700 -0.010 0.000 0.750 128 E HN 0.495 nan 8.360 nan 0.000 0.452 129 A N 1.469 124.260 122.820 -0.049 0.000 1.902 129 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 129 A C 2.217 179.752 177.584 -0.081 0.000 1.181 129 A CA 1.156 53.162 52.037 -0.051 0.000 0.623 129 A CB -0.607 18.365 19.000 -0.046 0.000 0.818 129 A HN 0.237 nan 8.150 nan 0.000 0.443 130 L N 0.364 121.508 121.223 -0.133 0.000 2.046 130 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 130 L C 2.382 179.065 176.870 -0.311 0.000 1.077 130 L CA 2.793 57.480 54.840 -0.256 0.000 0.747 130 L CB -0.540 41.316 42.059 -0.338 0.000 0.896 130 L HN 0.521 nan 8.230 nan 0.000 0.432 131 T N -4.056 110.398 114.554 -0.168 0.000 3.086 131 T HA 0.321 4.671 4.350 -0.000 0.000 0.250 131 T C 1.677 176.395 174.700 0.030 0.000 1.074 131 T CA 0.261 62.354 62.100 -0.011 0.000 0.988 131 T CB -0.192 68.699 68.868 0.038 0.000 0.988 131 T HN 0.296 nan 8.240 nan 0.000 0.530 132 A N 1.626 124.445 122.820 -0.003 0.000 2.024 132 A HA 0.250 4.570 4.320 -0.000 0.000 0.220 132 A C 2.382 179.975 177.584 0.015 0.000 1.164 132 A CA 1.328 53.367 52.037 0.004 0.000 0.643 132 A CB -1.187 17.808 19.000 -0.007 0.000 0.806 132 A HN 0.619 nan 8.150 nan 0.000 0.451 133 G N -0.762 108.057 108.800 0.031 0.000 3.042 133 G HA2 0.095 4.055 3.960 -0.000 0.000 0.212 133 G HA3 0.095 4.055 3.960 -0.000 0.000 0.212 133 G C 0.179 175.101 174.900 0.036 0.000 1.166 133 G CA -0.397 44.721 45.100 0.030 0.000 0.767 133 G HN 0.399 nan 8.290 nan 0.000 0.546 134 N N 0.974 119.707 118.700 0.055 0.000 2.492 134 N HA 0.169 4.908 4.740 -0.000 0.000 0.260 134 N C 1.272 176.793 175.510 0.018 0.000 1.215 134 N CA 0.572 53.650 53.050 0.047 0.000 0.923 134 N CB 1.422 39.957 38.487 0.080 0.000 1.092 134 N HN 0.142 nan 8.380 nan 0.000 0.448 135 T N -2.684 111.873 114.554 0.004 0.000 3.085 135 T HA 0.308 4.658 4.350 -0.000 0.000 0.264 135 T C 1.020 175.713 174.700 -0.012 0.000 1.019 135 T CA -0.371 61.725 62.100 -0.007 0.000 0.910 135 T CB 0.050 68.912 68.868 -0.011 0.000 1.059 135 T HN 0.363 nan 8.240 nan 0.000 0.542 136 G N 1.906 110.703 108.800 -0.005 0.000 2.928 136 G HA2 0.505 4.465 3.960 -0.000 0.000 0.163 136 G HA3 0.505 4.465 3.960 -0.000 0.000 0.163 136 G C -0.221 174.672 174.900 -0.012 0.000 1.573 136 G CA -0.853 44.243 45.100 -0.008 0.000 1.084 136 G HN 0.466 nan 8.290 nan 0.000 0.569 137 L N 0.512 121.732 121.223 -0.006 0.000 2.490 137 L HA 0.369 4.709 4.340 -0.000 0.000 0.274 137 L C 0.181 177.044 176.870 -0.012 0.000 1.201 137 L CA 0.353 55.185 54.840 -0.013 0.000 0.869 137 L CB 0.669 42.729 42.059 0.003 0.000 1.123 137 L HN 0.258 nan 8.230 nan 0.000 0.484 138 T N 6.797 121.326 114.554 -0.042 0.000 2.744 138 T HA 0.428 4.777 4.350 -0.000 0.000 0.291 138 T C -0.613 174.070 174.700 -0.030 0.000 0.957 138 T CA -0.199 61.877 62.100 -0.040 0.000 1.002 138 T CB 0.673 69.494 68.868 -0.079 0.000 0.919 138 T HN 0.494 nan 8.240 nan 0.000 0.468 139 L N 5.410 126.639 121.223 0.011 0.000 2.276 139 L HA 0.470 4.810 4.340 -0.000 0.000 0.286 139 L C -0.591 176.308 176.870 0.049 0.000 1.024 139 L CA -0.426 54.438 54.840 0.039 0.000 0.826 139 L CB 0.531 42.622 42.059 0.055 0.000 1.211 139 L HN 0.460 nan 8.230 nan 0.000 0.422 140 N N 6.894 125.632 118.700 0.062 0.000 2.424 140 N HA 0.406 5.146 4.740 -0.000 0.000 0.271 140 N C -1.000 174.564 175.510 0.091 0.000 0.985 140 N CA -0.449 52.650 53.050 0.080 0.000 0.921 140 N CB 2.181 40.724 38.487 0.092 0.000 1.149 140 N HN 0.424 nan 8.380 nan 0.000 0.492 141 I N 1.548 122.177 120.570 0.098 0.000 2.378 141 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 141 I C 0.506 176.679 176.117 0.093 0.000 0.992 141 I CA -1.057 60.289 61.300 0.076 0.000 1.154 141 I CB 0.981 39.039 38.000 0.097 0.000 1.315 141 I HN 0.374 nan 8.210 nan 0.000 0.448 142 A N 5.631 128.487 122.820 0.060 0.000 2.366 142 A HA 0.757 5.076 4.320 -0.000 0.000 0.272 142 A C 0.064 177.681 177.584 0.055 0.000 1.135 142 A CA -0.329 51.783 52.037 0.124 0.000 0.804 142 A CB 0.454 19.600 19.000 0.243 0.000 1.064 142 A HN 0.880 nan 8.150 nan 0.000 0.499 143 A N 3.158 126.070 122.820 0.153 0.000 2.411 143 A HA 0.586 4.906 4.320 -0.000 0.000 0.285 143 A C 0.188 177.883 177.584 0.186 0.000 1.129 143 A CA -0.465 51.677 52.037 0.174 0.000 0.736 143 A CB 0.099 19.349 19.000 0.416 0.000 1.186 143 A HN 1.708 nan 8.150 nan 0.000 0.445 144 N N 0.180 118.953 118.700 0.122 0.000 2.725 144 N HA -0.240 4.499 4.740 -0.000 0.000 0.251 144 N C -0.832 174.590 175.510 -0.146 0.000 1.031 144 N CA 1.319 54.379 53.050 0.015 0.000 0.720 144 N CB -1.653 36.872 38.487 0.064 0.000 0.930 144 N HN 0.868 nan 8.380 nan 0.000 0.543 145 Y N -0.355 119.913 120.300 -0.053 0.000 2.387 145 Y HA 0.666 5.215 4.550 -0.000 0.000 0.330 145 Y C 0.691 176.723 175.900 0.220 0.000 1.133 145 Y CA 0.086 58.201 58.100 0.025 0.000 1.152 145 Y CB 1.534 40.155 38.460 0.269 0.000 1.215 145 Y HN 0.185 nan 8.280 nan 0.000 0.466 146 G N 1.998 110.425 108.800 -0.622 0.000 2.682 146 G HA2 0.415 4.375 3.960 -0.000 0.000 0.300 146 G HA3 0.415 4.375 3.960 -0.000 0.000 0.300 146 G C 0.308 174.931 174.900 -0.462 0.000 1.391 146 G CA -0.375 44.583 45.100 -0.237 0.000 0.990 146 G HN 1.022 nan 8.290 nan 0.000 0.501 147 G N 0.653 109.406 108.800 -0.078 0.000 2.422 147 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 147 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 147 G C 1.636 176.557 174.900 0.035 0.000 1.146 147 G CA 0.627 45.762 45.100 0.059 0.000 0.769 147 G HN 0.591 nan 8.290 nan 0.000 0.547 148 R N -1.074 119.457 120.500 0.051 0.000 2.075 148 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 148 R C 2.265 178.578 176.300 0.021 0.000 1.126 148 R CA 1.242 57.369 56.100 0.045 0.000 0.963 148 R CB -0.439 29.898 30.300 0.061 0.000 0.858 148 R HN 0.566 nan 8.270 nan 0.000 0.435 149 W N 2.706 123.927 121.300 -0.133 0.000 2.338 149 W HA -0.237 4.423 4.660 0.000 0.000 0.304 149 W C 1.715 178.154 176.519 -0.134 0.000 1.212 149 W CA 1.788 59.053 57.345 -0.133 0.000 1.264 149 W CB -0.371 28.989 29.460 -0.167 0.000 1.142 149 W HN 0.037 nan 8.180 nan 0.000 0.512 150 D N 0.496 120.707 120.400 -0.315 0.000 2.104 150 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 150 D C 2.068 178.104 176.300 -0.441 0.000 0.994 150 D CA 2.430 56.121 54.000 -0.514 0.000 0.830 150 D CB -0.583 40.229 40.800 0.020 0.000 0.959 150 D HN 0.343 nan 8.370 nan 0.000 0.452 151 I N -0.230 120.186 120.570 -0.256 0.000 2.179 151 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 151 I C 2.586 178.527 176.117 -0.294 0.000 1.088 151 I CA 0.498 61.648 61.300 -0.249 0.000 1.357 151 I CB -0.141 37.797 38.000 -0.104 0.000 1.051 151 I HN -0.055 nan 8.210 nan 0.000 0.409 152 V N 1.416 121.158 119.914 -0.288 0.000 2.392 152 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 152 V C 2.549 178.436 176.094 -0.345 0.000 1.059 152 V CA 2.296 64.437 62.300 -0.264 0.000 1.051 152 V CB -0.843 30.865 31.823 -0.193 0.000 0.658 152 V HN 0.600 nan 8.190 nan 0.000 0.455 153 Q N 1.208 120.664 119.800 -0.573 0.000 2.124 153 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 153 Q C 2.120 177.924 176.000 -0.328 0.000 0.977 153 Q CA 2.283 57.774 55.803 -0.519 0.000 0.850 153 Q CB -1.281 26.945 28.738 -0.854 0.000 0.901 153 Q HN 0.425 nan 8.270 nan 0.000 0.429 154 G N 0.608 109.213 108.800 -0.325 0.000 2.408 154 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.217 154 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.217 154 G C 1.468 176.225 174.900 -0.238 0.000 1.150 154 G CA 0.799 45.765 45.100 -0.224 0.000 0.776 154 G HN 0.260 nan 8.290 nan 0.000 0.542 155 V N 0.675 120.442 119.914 -0.246 0.000 2.343 155 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 155 V C 2.933 178.922 176.094 -0.175 0.000 1.051 155 V CA 1.962 64.138 62.300 -0.207 0.000 1.036 155 V CB -0.453 31.269 31.823 -0.169 0.000 0.654 155 V HN 0.318 nan 8.190 nan 0.000 0.451 156 R N -0.416 119.987 120.500 -0.163 0.000 2.081 156 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 156 R C 2.423 178.653 176.300 -0.117 0.000 1.131 156 R CA 1.648 57.675 56.100 -0.123 0.000 0.960 156 R CB -0.333 29.901 30.300 -0.110 0.000 0.856 156 R HN 0.620 nan 8.270 nan 0.000 0.436 157 Q N 0.401 120.122 119.800 -0.131 0.000 2.084 157 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 157 Q C 2.226 178.126 176.000 -0.167 0.000 0.978 157 Q CA 1.244 56.982 55.803 -0.109 0.000 0.844 157 Q CB -0.094 28.616 28.738 -0.045 0.000 0.898 157 Q HN 0.375 nan 8.270 nan 0.000 0.426 158 L N -0.021 121.048 121.223 -0.257 0.000 2.093 158 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 158 L C 2.489 179.261 176.870 -0.163 0.000 1.085 158 L CA 0.765 55.439 54.840 -0.276 0.000 0.755 158 L CB -0.567 41.303 42.059 -0.315 0.000 0.904 158 L HN 0.209 nan 8.230 nan 0.000 0.435 159 A N 0.086 122.826 122.820 -0.133 0.000 1.902 159 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 159 A C 2.146 179.686 177.584 -0.074 0.000 1.181 159 A CA 1.485 53.466 52.037 -0.093 0.000 0.623 159 A CB -0.381 18.570 19.000 -0.081 0.000 0.818 159 A HN 0.438 nan 8.150 nan 0.000 0.443 160 E N 0.030 120.186 120.200 -0.073 0.000 2.085 160 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 160 E C 2.011 178.581 176.600 -0.051 0.000 0.994 160 E CA 1.625 57.993 56.400 -0.053 0.000 0.801 160 E CB -0.211 29.462 29.700 -0.046 0.000 0.743 160 E HN 0.629 nan 8.360 nan 0.000 0.453 161 K N 0.407 120.768 120.400 -0.066 0.000 2.148 161 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 161 K C 2.116 178.684 176.600 -0.053 0.000 1.050 161 K CA 0.875 57.127 56.287 -0.058 0.000 0.942 161 K CB 0.020 32.474 32.500 -0.077 0.000 0.724 161 K HN -0.038 nan 8.250 nan 0.000 0.446 162 V N 1.285 121.163 119.914 -0.061 0.000 2.379 162 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 162 V C 2.327 178.399 176.094 -0.037 0.000 1.044 162 V CA 1.558 63.828 62.300 -0.049 0.000 1.036 162 V CB -0.356 31.434 31.823 -0.054 0.000 0.664 162 V HN 0.366 nan 8.190 nan 0.000 0.453 163 Q N -0.579 119.199 119.800 -0.037 0.000 2.437 163 Q HA -0.181 4.158 4.340 -0.000 0.000 0.210 163 Q C 2.067 178.053 176.000 -0.023 0.000 0.972 163 Q CA 1.075 56.861 55.803 -0.028 0.000 0.903 163 Q CB 0.101 28.823 28.738 -0.027 0.000 0.967 163 Q HN 0.684 nan 8.270 nan 0.000 0.486 164 Q N -1.864 117.921 119.800 -0.025 0.000 2.402 164 Q HA 0.103 4.442 4.340 -0.000 0.000 0.206 164 Q C 0.864 176.853 176.000 -0.018 0.000 0.919 164 Q CA 0.502 56.293 55.803 -0.020 0.000 0.923 164 Q CB 0.899 29.625 28.738 -0.020 0.000 1.048 164 Q HN 0.556 nan 8.270 nan 0.000 0.515 165 G N 1.143 109.930 108.800 -0.021 0.000 2.175 165 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 165 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 165 G C 0.428 175.317 174.900 -0.019 0.000 0.982 165 G CA 0.383 45.472 45.100 -0.019 0.000 0.641 165 G HN 0.441 nan 8.290 nan 0.000 0.527 166 N N -0.579 118.108 118.700 -0.021 0.000 2.398 166 N HA 0.360 5.099 4.740 -0.000 0.000 0.188 166 N C -0.036 175.459 175.510 -0.025 0.000 1.122 166 N CA 0.376 53.414 53.050 -0.019 0.000 0.866 166 N CB 0.518 38.995 38.487 -0.017 0.000 0.970 166 N HN 0.439 nan 8.380 nan 0.000 0.462 167 L N 0.711 121.915 121.223 -0.032 0.000 2.526 167 L HA 0.255 4.595 4.340 -0.000 0.000 0.263 167 L C -1.611 175.237 176.870 -0.036 0.000 0.943 167 L CA -0.609 54.208 54.840 -0.038 0.000 0.859 167 L CB 1.962 43.986 42.059 -0.059 0.000 1.313 167 L HN -0.159 nan 8.230 nan 0.000 0.406 168 Q N 5.125 124.906 119.800 -0.031 0.000 2.243 168 Q HA 0.347 4.687 4.340 -0.000 0.000 0.252 168 Q C -1.921 174.061 176.000 -0.031 0.000 0.909 168 Q CA -1.744 54.043 55.803 -0.026 0.000 0.922 168 Q CB 1.751 30.478 28.738 -0.018 0.000 1.215 168 Q HN 0.461 nan 8.270 nan 0.000 0.427 169 P HA -0.203 nan 4.420 nan 0.000 0.216 169 P C 0.334 177.620 177.300 -0.025 0.000 1.150 169 P CA 1.538 64.619 63.100 -0.032 0.000 0.843 169 P CB 0.185 31.870 31.700 -0.026 0.000 0.787 170 D N -1.684 118.706 120.400 -0.017 0.000 2.324 170 D HA -0.088 4.552 4.640 -0.000 0.000 0.235 170 D C 1.434 177.729 176.300 -0.009 0.000 1.095 170 D CA 0.459 54.453 54.000 -0.010 0.000 0.871 170 D CB -0.726 40.071 40.800 -0.006 0.000 0.906 170 D HN 0.232 nan 8.370 nan 0.000 0.522 171 Q N -0.195 119.596 119.800 -0.015 0.000 2.396 171 Q HA 0.245 4.585 4.340 -0.000 0.000 0.209 171 Q C 0.405 176.396 176.000 -0.015 0.000 0.906 171 Q CA -0.112 55.684 55.803 -0.012 0.000 0.927 171 Q CB 0.794 29.522 28.738 -0.016 0.000 1.069 171 Q HN 0.395 nan 8.270 nan 0.000 0.523 172 I N 3.643 124.197 120.570 -0.027 0.000 2.578 172 I HA -0.070 4.100 4.170 -0.000 0.000 0.286 172 I C -0.187 175.929 176.117 -0.002 0.000 1.126 172 I CA 0.011 61.290 61.300 -0.035 0.000 1.380 172 I CB -0.061 37.906 38.000 -0.055 0.000 1.408 172 I HN 0.161 nan 8.210 nan 0.000 0.532 173 D N 3.873 124.284 120.400 0.018 0.000 2.714 173 D HA 0.217 4.857 4.640 -0.000 0.000 0.278 173 D C 0.504 176.872 176.300 0.114 0.000 1.102 173 D CA -0.738 53.297 54.000 0.059 0.000 1.108 173 D CB 0.595 41.427 40.800 0.055 0.000 1.444 173 D HN 0.359 nan 8.370 nan 0.000 0.568 174 E N -0.378 119.929 120.200 0.179 0.000 2.049 174 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 174 E C 0.435 177.223 176.600 0.314 0.000 1.007 174 E CA 1.268 57.871 56.400 0.339 0.000 0.809 174 E CB -0.083 29.775 29.700 0.263 0.000 0.749 174 E HN 0.511 nan 8.360 nan 0.000 0.450 178 N N 0.093 118.733 118.700 -0.099 0.000 2.137 178 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 178 N C 1.381 176.861 175.510 -0.051 0.000 1.017 178 N CA 1.903 54.980 53.050 0.046 0.000 0.859 178 N CB 0.101 38.821 38.487 0.389 0.000 1.002 178 N HN 0.419 nan 8.380 nan 0.000 0.428 179 Q N -0.825 118.908 119.800 -0.111 0.000 2.515 179 Q HA -0.054 4.286 4.340 -0.000 0.000 0.212 179 Q C 0.329 175.717 176.000 -1.020 0.000 0.970 179 Q CA 0.880 56.392 55.803 -0.485 0.000 0.941 179 Q CB -0.050 28.475 28.738 -0.355 0.000 0.998 179 Q HN 0.684 nan 8.270 nan 0.000 0.518 180 H N -1.723 117.081 119.070 -0.444 0.000 2.785 180 H HA 0.177 4.733 4.556 -0.000 0.000 0.268 180 H C 0.244 175.415 175.328 -0.262 0.000 1.153 180 H CA -0.326 55.505 56.048 -0.361 0.000 1.111 180 H CB 0.651 30.239 29.762 -0.290 0.000 1.633 180 H HN -0.020 nan 8.280 nan 0.000 0.576 181 V N -2.391 117.430 119.914 -0.156 0.000 2.966 181 V HA 0.387 4.506 4.120 -0.000 0.000 0.317 181 V C 0.935 177.094 176.094 0.109 0.000 1.070 181 V CA -1.277 60.950 62.300 -0.122 0.000 1.008 181 V CB 1.221 32.861 31.823 -0.305 0.000 1.070 181 V HN 0.171 nan 8.190 nan 0.000 0.457 185 E N 2.877 122.870 120.200 -0.346 0.000 2.482 185 E HA 0.132 4.481 4.350 -0.000 0.000 0.196 185 E C 0.448 177.017 176.600 -0.052 0.000 1.047 185 E CA -0.107 56.207 56.400 -0.144 0.000 0.869 185 E CB 0.345 29.922 29.700 -0.205 0.000 0.836 185 E HN 0.504 nan 8.360 nan 0.000 0.520 186 L N 0.685 121.891 121.223 -0.028 0.000 2.376 186 L HA 0.575 4.914 4.340 -0.000 0.000 0.267 186 L C 0.577 177.492 176.870 0.075 0.000 1.035 186 L CA -1.044 53.797 54.840 0.001 0.000 0.800 186 L CB 0.886 42.925 42.059 -0.033 0.000 1.290 186 L HN -0.081 nan 8.230 nan 0.000 0.462 187 A N 0.799 123.662 122.820 0.072 0.000 2.520 187 A HA 0.339 4.659 4.320 -0.000 0.000 0.235 187 A C -2.298 175.423 177.584 0.228 0.000 1.065 187 A CA -0.721 51.386 52.037 0.117 0.000 0.764 187 A CB -0.775 18.275 19.000 0.084 0.000 1.002 187 A HN 0.405 nan 8.150 nan 0.000 0.502 188 P HA 0.170 nan 4.420 nan 0.000 0.269 188 P C -0.489 176.849 177.300 0.063 0.000 1.209 188 P CA -0.214 62.961 63.100 0.126 0.000 0.776 188 P CB 0.453 32.220 31.700 0.111 0.000 0.876 189 V N 3.579 123.410 119.914 -0.138 0.000 2.529 189 V HA -0.037 4.082 4.120 -0.000 0.000 0.292 189 V C 1.105 177.152 176.094 -0.078 0.000 1.028 189 V CA 1.097 63.195 62.300 -0.337 0.000 1.074 189 V CB 0.216 31.764 31.823 -0.457 0.000 0.958 189 V HN 0.603 nan 8.190 nan 0.000 0.481 190 D N 2.763 123.137 120.400 -0.042 0.000 2.380 190 D HA 0.205 4.845 4.640 -0.000 0.000 0.212 190 D C -0.011 176.329 176.300 0.067 0.000 1.021 190 D CA 0.451 54.476 54.000 0.041 0.000 0.884 190 D CB 1.032 41.718 40.800 -0.190 0.000 1.001 190 D HN 0.354 nan 8.370 nan 0.000 0.506 191 L N 0.837 122.043 121.223 -0.028 0.000 2.505 191 L HA 0.375 4.715 4.340 -0.000 0.000 0.266 191 L C -1.655 175.208 176.870 -0.012 0.000 0.954 191 L CA -0.707 54.145 54.840 0.021 0.000 0.852 191 L CB 2.235 44.284 42.059 -0.016 0.000 1.282 191 L HN -0.348 nan 8.230 nan 0.000 0.403 192 V N 6.160 126.058 119.914 -0.026 0.000 2.495 192 V HA 0.570 4.690 4.120 -0.000 0.000 0.298 192 V C -0.090 175.947 176.094 -0.095 0.000 1.031 192 V CA -0.383 61.884 62.300 -0.055 0.000 0.871 192 V CB 1.705 33.480 31.823 -0.080 0.000 0.988 192 V HN 0.629 nan 8.190 nan 0.000 0.432 193 I N 4.857 125.372 120.570 -0.091 0.000 2.433 193 I HA 0.600 4.770 4.170 -0.000 0.000 0.292 193 I C -0.080 175.946 176.117 -0.151 0.000 1.001 193 I CA -0.565 60.679 61.300 -0.093 0.000 1.119 193 I CB 1.838 39.754 38.000 -0.140 0.000 1.289 193 I HN 0.535 nan 8.210 nan 0.000 0.438 194 R N 4.427 124.846 120.500 -0.135 0.000 2.439 194 R HA 0.528 4.868 4.340 -0.000 0.000 0.310 194 R C -0.490 175.841 176.300 0.052 0.000 0.955 194 R CA -0.375 55.703 56.100 -0.037 0.000 0.853 194 R CB 1.586 31.961 30.300 0.124 0.000 1.171 194 R HN 0.810 nan 8.270 nan 0.000 0.449 195 T N 0.166 114.725 114.554 0.008 0.000 2.897 195 T HA 0.574 4.923 4.350 -0.000 0.000 0.278 195 T C 1.017 175.789 174.700 0.120 0.000 0.981 195 T CA 0.200 62.364 62.100 0.107 0.000 0.973 195 T CB 1.671 70.635 68.868 0.160 0.000 1.092 195 T HN 0.792 nan 8.240 nan 0.000 0.543 196 G N -0.836 108.057 108.800 0.155 0.000 2.175 196 G HA2 0.161 4.121 3.960 -0.000 0.000 0.244 196 G HA3 0.161 4.121 3.960 -0.000 0.000 0.244 196 G C 1.198 176.150 174.900 0.087 0.000 0.982 196 G CA 0.588 45.764 45.100 0.128 0.000 0.641 196 G HN 2.344 nan 8.290 nan 0.000 0.527 197 G N -1.078 107.781 108.800 0.098 0.000 2.268 197 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.240 197 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.240 197 G C 0.160 175.027 174.900 -0.055 0.000 1.010 197 G CA 0.895 46.019 45.100 0.041 0.000 0.618 197 G HN 1.023 nan 8.290 nan 0.000 0.516 198 E N 0.728 120.903 120.200 -0.042 0.000 2.366 198 E HA 0.397 4.747 4.350 -0.000 0.000 0.266 198 E C -0.168 176.405 176.600 -0.046 0.000 1.051 198 E CA -0.193 56.128 56.400 -0.131 0.000 0.884 198 E CB 0.323 29.918 29.700 -0.175 0.000 1.006 198 E HN 0.665 nan 8.360 nan 0.000 0.417 199 H N 2.376 121.202 119.070 -0.405 0.000 2.375 199 H HA 0.347 4.903 4.556 -0.000 0.000 0.230 199 H C -0.065 174.913 175.328 -0.582 0.000 1.511 199 H CA -0.289 55.209 56.048 -0.916 0.000 1.215 199 H CB 0.458 29.722 29.762 -0.830 0.000 1.580 199 H HN 0.043 nan 8.280 nan 0.000 0.537 200 R N 0.408 120.827 120.500 -0.135 0.000 2.739 200 R HA 0.256 4.596 4.340 -0.000 0.000 0.271 200 R C 0.095 176.470 176.300 0.125 0.000 1.010 200 R CA -0.876 55.223 56.100 -0.001 0.000 0.897 200 R CB 1.672 31.952 30.300 -0.033 0.000 1.236 200 R HN 0.163 nan 8.270 nan 0.000 0.466 201 I N 0.463 121.109 120.570 0.127 0.000 3.030 201 I HA -0.029 4.140 4.170 -0.000 0.000 0.270 201 I C 0.363 176.544 176.117 0.107 0.000 1.211 201 I CA 0.833 62.214 61.300 0.135 0.000 1.479 201 I CB -0.695 37.373 38.000 0.115 0.000 1.105 201 I HN 0.671 nan 8.210 nan 0.000 0.447 202 S N 2.399 118.161 115.700 0.104 0.000 3.614 202 S HA -0.264 4.206 4.470 -0.000 0.000 0.360 202 S C 0.722 175.445 174.600 0.205 0.000 1.023 202 S CA 0.952 59.258 58.200 0.176 0.000 1.114 202 S CB -1.830 61.525 63.200 0.259 0.000 0.907 202 S HN 0.694 nan 8.310 nan 0.000 0.470 203 N N -1.161 117.633 118.700 0.157 0.000 2.735 203 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 203 N C -0.130 175.507 175.510 0.212 0.000 1.083 203 N CA 1.294 54.442 53.050 0.163 0.000 0.703 203 N CB -1.361 37.222 38.487 0.160 0.000 1.005 203 N HN 0.578 nan 8.380 nan 0.000 0.550 204 F N 0.615 120.512 119.950 -0.088 0.000 2.173 204 F HA 0.491 5.018 4.527 -0.000 0.000 0.219 204 F C 0.801 176.687 175.800 0.144 0.000 0.794 204 F CA -0.657 57.215 58.000 -0.214 0.000 1.131 204 F CB -0.409 38.228 39.000 -0.606 0.000 2.087 204 F HN 0.005 nan 8.300 nan 0.000 0.628 205 L N 2.204 123.089 121.223 -0.564 0.000 2.525 205 L HA -0.036 4.304 4.340 -0.000 0.000 0.278 205 L C 0.496 177.302 176.870 -0.107 0.000 1.218 205 L CA 0.237 54.871 54.840 -0.344 0.000 0.878 205 L CB -0.031 41.589 42.059 -0.731 0.000 1.127 205 L HN 0.603 nan 8.230 nan 0.000 0.492 206 L N 2.417 123.661 121.223 0.034 0.000 2.738 206 L HA 0.032 4.371 4.340 -0.000 0.000 0.175 206 L C 1.847 178.751 176.870 0.055 0.000 1.125 206 L CA 0.066 54.930 54.840 0.040 0.000 0.857 206 L CB -0.546 41.564 42.059 0.085 0.000 1.300 206 L HN 0.756 nan 8.230 nan 0.000 0.499 207 W N 2.221 123.495 121.300 -0.044 0.000 2.321 207 W HA -0.256 4.403 4.660 -0.000 0.000 0.306 207 W C 1.915 178.397 176.519 -0.061 0.000 1.217 207 W CA 2.090 59.408 57.345 -0.045 0.000 1.257 207 W CB -0.046 29.405 29.460 -0.016 0.000 1.145 207 W HN 0.290 nan 8.180 nan 0.000 0.509 208 Q N 0.351 120.255 119.800 0.174 0.000 2.364 208 Q HA -0.096 4.244 4.340 -0.000 0.000 0.207 208 Q C 1.826 177.769 176.000 -0.095 0.000 0.970 208 Q CA 1.735 57.570 55.803 0.052 0.000 0.888 208 Q CB -0.521 28.224 28.738 0.012 0.000 0.951 208 Q HN 0.615 nan 8.270 nan 0.000 0.469 209 I N -4.319 116.166 120.570 -0.142 0.000 3.891 209 I HA 0.438 4.607 4.170 -0.000 0.000 0.331 209 I C 1.384 177.380 176.117 -0.203 0.000 1.406 209 I CA -0.129 61.079 61.300 -0.153 0.000 1.139 209 I CB 0.079 37.990 38.000 -0.149 0.000 1.056 209 I HN -0.073 nan 8.210 nan 0.000 0.399 210 A N 1.378 123.995 122.820 -0.339 0.000 1.958 210 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 210 A C 1.445 178.584 177.584 -0.741 0.000 1.178 210 A CA 1.814 53.474 52.037 -0.628 0.000 0.642 210 A CB -0.794 17.631 19.000 -0.958 0.000 0.816 210 A HN 0.698 nan 8.150 nan 0.000 0.453 211 Y N -1.653 118.601 120.300 -0.077 0.000 2.682 211 Y HA 0.585 5.135 4.550 -0.000 0.000 0.251 211 Y C 0.941 176.843 175.900 0.003 0.000 1.172 211 Y CA -0.651 57.427 58.100 -0.036 0.000 1.186 211 Y CB -0.286 38.156 38.460 -0.031 0.000 1.216 211 Y HN 0.314 nan 8.280 nan 0.000 0.540 212 A N 0.471 123.336 122.820 0.075 0.000 2.340 212 A HA 0.420 4.740 4.320 -0.000 0.000 0.268 212 A C -0.024 177.615 177.584 0.091 0.000 1.100 212 A CA -0.460 51.631 52.037 0.090 0.000 0.803 212 A CB 0.374 19.377 19.000 0.005 0.000 1.043 212 A HN 0.278 nan 8.150 nan 0.000 0.488 213 E N 1.022 121.321 120.200 0.164 0.000 2.360 213 E HA 0.396 4.746 4.350 -0.000 0.000 0.269 213 E C -1.137 175.502 176.600 0.065 0.000 1.022 213 E CA 0.230 56.717 56.400 0.146 0.000 0.887 213 E CB 0.259 30.125 29.700 0.278 0.000 0.990 213 E HN 0.451 nan 8.360 nan 0.000 0.426 214 L N 5.423 126.648 121.223 0.003 0.000 2.305 214 L HA 0.385 4.725 4.340 -0.000 0.000 0.284 214 L C -0.974 175.759 176.870 -0.227 0.000 1.013 214 L CA -1.042 53.691 54.840 -0.178 0.000 0.819 214 L CB 0.847 42.806 42.059 -0.167 0.000 1.227 214 L HN 0.622 nan 8.230 nan 0.000 0.417 215 Y N 3.931 123.949 120.300 -0.470 0.000 2.326 215 Y HA 0.536 5.086 4.550 -0.000 0.000 0.331 215 Y C -1.191 174.438 175.900 -0.452 0.000 0.962 215 Y CA -0.658 57.255 58.100 -0.312 0.000 1.167 215 Y CB 1.044 39.450 38.460 -0.091 0.000 1.148 215 Y HN 0.306 nan 8.280 nan 0.000 0.463 216 F N 3.749 123.454 119.950 -0.409 0.000 2.427 216 F HA 0.534 5.060 4.527 -0.001 0.000 0.346 216 F C 0.288 175.883 175.800 -0.343 0.000 1.120 216 F CA -0.615 57.210 58.000 -0.290 0.000 1.033 216 F CB 2.104 40.871 39.000 -0.389 0.000 1.126 216 F HN 0.350 nan 8.300 nan 0.000 0.462 217 T N 1.359 115.952 114.554 0.065 0.000 2.893 217 T HA 0.276 4.626 4.350 -0.000 0.000 0.293 217 T C 0.314 175.116 174.700 0.170 0.000 1.027 217 T CA -0.664 61.491 62.100 0.092 0.000 0.988 217 T CB 1.116 70.120 68.868 0.227 0.000 1.043 217 T HN 0.509 nan 8.240 nan 0.000 0.461 218 D N 1.877 122.365 120.400 0.145 0.000 2.347 218 D HA 0.067 4.706 4.640 -0.000 0.000 0.215 218 D C 0.910 177.300 176.300 0.150 0.000 0.976 218 D CA 0.461 54.539 54.000 0.130 0.000 0.884 218 D CB -0.038 40.819 40.800 0.095 0.000 0.915 218 D HN 0.353 nan 8.370 nan 0.000 0.526 219 V N 2.204 122.227 119.914 0.182 0.000 2.644 219 V HA -0.110 4.010 4.120 -0.000 0.000 0.305 219 V C 0.900 177.128 176.094 0.224 0.000 1.053 219 V CA 0.081 62.502 62.300 0.203 0.000 1.186 219 V CB 0.185 32.154 31.823 0.244 0.000 0.895 219 V HN 0.050 nan 8.190 nan 0.000 0.490 220 L N 5.171 126.522 121.223 0.213 0.000 2.417 220 L HA 0.110 4.450 4.340 -0.000 0.000 0.268 220 L C 1.450 178.426 176.870 0.176 0.000 1.158 220 L CA -0.132 54.843 54.840 0.225 0.000 0.819 220 L CB 0.411 42.649 42.059 0.298 0.000 1.112 220 L HN 0.844 nan 8.230 nan 0.000 0.458 221 W N 3.977 125.280 121.300 0.004 0.000 2.304 221 W HA -0.169 4.490 4.660 -0.000 0.000 0.315 221 W C -0.872 175.568 176.519 -0.132 0.000 1.233 221 W CA 1.676 58.985 57.345 -0.060 0.000 1.261 221 W CB -0.941 28.462 29.460 -0.095 0.000 1.150 221 W HN 0.496 nan 8.180 nan 0.000 0.494 222 P HA -0.136 nan 4.420 nan 0.000 0.219 222 P C 0.865 177.750 177.300 -0.692 0.000 1.146 222 P CA 1.999 64.539 63.100 -0.933 0.000 0.808 222 P CB -0.288 30.357 31.700 -1.757 0.000 0.779 223 D N -2.138 118.026 120.400 -0.394 0.000 2.354 223 D HA 0.006 4.646 4.640 -0.000 0.000 0.209 223 D C 0.360 176.559 176.300 -0.168 0.000 1.015 223 D CA 0.008 53.921 54.000 -0.146 0.000 0.867 223 D CB -0.378 40.465 40.800 0.072 0.000 0.933 223 D HN 0.155 nan 8.370 nan 0.000 0.520 224 F N 3.279 122.987 119.950 -0.404 0.000 2.538 224 F HA 0.055 4.582 4.527 -0.000 0.000 0.382 224 F C 0.553 176.112 175.800 -0.402 0.000 1.069 224 F CA -0.495 57.280 58.000 -0.375 0.000 1.138 224 F CB 0.200 38.899 39.000 -0.502 0.000 1.068 224 F HN -0.135 nan 8.300 nan 0.000 0.556 225 D N 2.677 122.667 120.400 -0.683 0.000 2.712 225 D HA 0.214 4.854 4.640 -0.000 0.000 0.252 225 D C 0.656 176.595 176.300 -0.601 0.000 1.123 225 D CA -0.458 53.246 54.000 -0.493 0.000 1.109 225 D CB 0.281 40.905 40.800 -0.293 0.000 1.313 225 D HN 0.351 nan 8.370 nan 0.000 0.629 226 E N -0.806 119.132 120.200 -0.437 0.000 2.153 226 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 226 E C 1.780 178.074 176.600 -0.510 0.000 0.988 226 E CA 1.388 57.409 56.400 -0.631 0.000 0.811 226 E CB -0.145 29.407 29.700 -0.246 0.000 0.746 226 E HN 0.563 nan 8.360 nan 0.000 0.466 227 Q N 0.623 120.234 119.800 -0.315 0.000 2.079 227 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 227 Q C 1.193 177.043 176.000 -0.250 0.000 0.974 227 Q CA 1.504 57.186 55.803 -0.202 0.000 0.840 227 Q CB 0.098 28.757 28.738 -0.133 0.000 0.898 227 Q HN 0.246 nan 8.270 nan 0.000 0.430 228 D N -0.100 120.044 120.400 -0.427 0.000 2.117 228 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 228 D C 1.654 177.679 176.300 -0.459 0.000 0.987 228 D CA 0.800 54.504 54.000 -0.495 0.000 0.829 228 D CB -0.257 39.979 40.800 -0.941 0.000 0.961 228 D HN 0.230 nan 8.370 nan 0.000 0.460 229 F N 1.861 121.289 119.950 -0.871 0.000 2.134 229 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 229 F C 2.392 178.042 175.800 -0.250 0.000 1.097 229 F CA 1.100 58.830 58.000 -0.451 0.000 1.264 229 F CB -0.348 38.195 39.000 -0.762 0.000 1.001 229 F HN -0.060 nan 8.300 nan 0.000 0.479 230 E N -0.579 119.590 120.200 -0.051 0.000 2.110 230 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 230 E C 2.477 179.103 176.600 0.043 0.000 0.988 230 E CA 1.069 57.525 56.400 0.093 0.000 0.804 230 E CB -0.618 29.137 29.700 0.092 0.000 0.745 230 E HN 0.439 nan 8.360 nan 0.000 0.458 231 G N 0.644 109.432 108.800 -0.019 0.000 2.422 231 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.218 231 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.218 231 G C 1.624 176.390 174.900 -0.224 0.000 1.146 231 G CA 0.878 45.967 45.100 -0.018 0.000 0.769 231 G HN 0.411 nan 8.290 nan 0.000 0.547 232 A N 0.583 123.128 122.820 -0.460 0.000 1.898 232 A HA 0.142 4.461 4.320 -0.000 0.000 0.216 232 A C 2.419 179.851 177.584 -0.254 0.000 1.181 232 A CA 1.147 52.614 52.037 -0.951 0.000 0.620 232 A CB -0.381 18.242 19.000 -0.629 0.000 0.819 232 A HN 0.345 nan 8.150 nan 0.000 0.442 233 L N -0.132 121.107 121.223 0.026 0.000 2.131 233 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 233 L C 2.142 179.100 176.870 0.148 0.000 1.092 233 L CA 1.107 56.025 54.840 0.131 0.000 0.759 233 L CB -0.686 41.467 42.059 0.157 0.000 0.903 233 L HN 0.364 nan 8.230 nan 0.000 0.435 234 N N 0.419 119.169 118.700 0.084 0.000 2.188 234 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 234 N C 1.910 177.483 175.510 0.104 0.000 1.018 234 N CA 1.431 54.536 53.050 0.093 0.000 0.858 234 N CB -0.263 38.267 38.487 0.072 0.000 0.989 234 N HN 0.305 nan 8.380 nan 0.000 0.426 235 A N 0.514 123.391 122.820 0.095 0.000 1.902 235 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 235 A C 2.106 179.777 177.584 0.144 0.000 1.181 235 A CA 0.922 53.048 52.037 0.148 0.000 0.623 235 A CB -0.907 18.246 19.000 0.254 0.000 0.818 235 A HN 0.297 nan 8.150 nan 0.000 0.443 236 F N 1.028 120.997 119.950 0.030 0.000 2.075 236 F HA -0.051 4.476 4.527 -0.000 0.000 0.297 236 F C 2.525 178.346 175.800 0.036 0.000 1.113 236 F CA 1.353 59.376 58.000 0.038 0.000 1.218 236 F CB -0.505 38.517 39.000 0.038 0.000 0.984 236 F HN 0.242 nan 8.300 nan 0.000 0.472 237 A N 0.479 123.394 122.820 0.158 0.000 1.948 237 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 237 A C 1.384 178.936 177.584 -0.054 0.000 1.177 237 A CA 1.431 53.499 52.037 0.052 0.000 0.636 237 A CB -1.035 18.037 19.000 0.121 0.000 0.815 237 A HN 0.492 nan 8.150 nan 0.000 0.449 238 N N 0.000 118.684 118.700 -0.027 0.000 1.763 238 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 238 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 238 N CB 0.000 38.495 38.487 0.014 0.000 1.341 238 N HN 0.000 nan 8.380 nan 0.000 0.667