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 2vq2_1_A DATA FIRST_RESID 32 DATA SEQUENCE ANQVSNIKTQ LAMEYMRGQD YRQATASIED ALKSDPKNEL AWLVRAEIYQ DATA SEQUENCE YLKVNDKAQE SFRQALSIKP DSAEINNNYG WFLcGRLNRP AESMAYFDKA DATA SEQUENCE LADPTYPTPY IANLNKGIcS AKQGQFGLAE AYLKRSLAAQ PQFPPAFKEL DATA SEQUENCE ARTKMLAGQL GDADYYFKKY QSRVEVLQAD DLLLGWKIAK ALGNAQAAYE DATA SEQUENCE YEAQLQANFP YSEELQTVLT 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.593 177.584 0.014 0.000 1.274 32 A CA 0.000 52.053 52.037 0.026 0.000 0.836 32 A CB 0.000 19.016 19.000 0.026 0.000 0.831 33 N N 0.154 118.860 118.700 0.009 0.000 2.453 33 N HA 0.259 4.995 4.740 -0.006 0.000 0.253 33 N C 0.495 176.004 175.510 -0.002 0.000 1.252 33 N CA 0.480 53.532 53.050 0.003 0.000 0.917 33 N CB 0.612 39.100 38.487 0.002 0.000 1.117 33 N HN 0.749 nan 8.380 nan 0.000 0.442 34 Q N 1.205 121.003 119.800 -0.003 0.000 2.167 34 Q HA -0.005 4.331 4.340 -0.006 0.000 0.202 34 Q C 1.306 177.299 176.000 -0.011 0.000 0.970 34 Q CA 1.107 56.907 55.803 -0.005 0.000 0.855 34 Q CB -0.365 28.371 28.738 -0.004 0.000 0.911 34 Q HN 0.599 nan 8.270 nan 0.000 0.438 35 V N -0.097 119.810 119.914 -0.011 0.000 2.287 35 V HA -0.267 3.849 4.120 -0.006 0.000 0.248 35 V C 2.292 178.373 176.094 -0.022 0.000 1.053 35 V CA 2.001 64.292 62.300 -0.015 0.000 1.027 35 V CB -0.923 30.892 31.823 -0.013 0.000 0.646 35 V HN 0.462 nan 8.190 nan 0.000 0.447 36 S N -0.028 115.657 115.700 -0.025 0.000 2.382 36 S HA -0.190 4.276 4.470 -0.006 0.000 0.228 36 S C 1.894 176.473 174.600 -0.036 0.000 1.027 36 S CA 1.608 59.785 58.200 -0.038 0.000 0.991 36 S CB -0.438 62.736 63.200 -0.042 0.000 0.823 36 S HN 0.666 nan 8.310 nan 0.000 0.469 37 N N 1.496 120.182 118.700 -0.023 0.000 2.120 37 N HA 0.011 4.747 4.740 -0.006 0.000 0.188 37 N C 1.736 177.233 175.510 -0.022 0.000 1.024 37 N CA 1.415 54.454 53.050 -0.019 0.000 0.852 37 N CB -0.497 37.985 38.487 -0.009 0.000 1.003 37 N HN 0.471 nan 8.380 nan 0.000 0.424 38 I N 1.275 121.831 120.570 -0.022 0.000 2.252 38 I HA -0.196 3.970 4.170 -0.006 0.000 0.245 38 I C 2.001 178.101 176.117 -0.030 0.000 1.102 38 I CA 1.025 62.310 61.300 -0.026 0.000 1.385 38 I CB -0.114 37.872 38.000 -0.023 0.000 1.064 38 I HN 0.054 nan 8.210 nan 0.000 0.414 39 K N 0.212 120.595 120.400 -0.028 0.000 2.147 39 K HA -0.117 4.199 4.320 -0.006 0.000 0.205 39 K C 2.053 178.637 176.600 -0.027 0.000 1.049 39 K CA 1.626 57.899 56.287 -0.025 0.000 0.936 39 K CB -0.239 32.244 32.500 -0.028 0.000 0.722 39 K HN 0.306 nan 8.250 nan 0.000 0.446 40 T N 1.451 115.983 114.554 -0.036 0.000 2.777 40 T HA -0.150 4.196 4.350 -0.006 0.000 0.266 40 T C 1.773 176.456 174.700 -0.028 0.000 1.040 40 T CA 1.192 63.270 62.100 -0.036 0.000 1.141 40 T CB -0.104 68.741 68.868 -0.039 0.000 0.868 40 T HN 0.288 nan 8.240 nan 0.000 0.444 41 Q N 0.264 120.044 119.800 -0.033 0.000 2.124 41 Q HA -0.059 4.277 4.340 -0.006 0.000 0.202 41 Q C 2.289 178.249 176.000 -0.066 0.000 0.977 41 Q CA 1.026 56.803 55.803 -0.043 0.000 0.850 41 Q CB -0.347 28.366 28.738 -0.042 0.000 0.901 41 Q HN 0.304 nan 8.270 nan 0.000 0.429 42 L N 0.665 121.848 121.223 -0.066 0.000 2.017 42 L HA -0.133 4.204 4.340 -0.006 0.000 0.208 42 L C 2.161 178.995 176.870 -0.060 0.000 1.073 42 L CA 2.136 56.910 54.840 -0.110 0.000 0.745 42 L CB -0.928 41.098 42.059 -0.055 0.000 0.894 42 L HN 0.143 nan 8.230 nan 0.000 0.432 43 A N -0.660 122.183 122.820 0.039 0.000 1.908 43 A HA -0.276 4.040 4.320 -0.006 0.000 0.218 43 A C 2.296 179.909 177.584 0.048 0.000 1.181 43 A CA 2.367 54.463 52.037 0.099 0.000 0.627 43 A CB -0.628 18.391 19.000 0.033 0.000 0.818 43 A HN 0.562 nan 8.150 nan 0.000 0.445 44 M N -1.277 118.318 119.600 -0.009 0.000 2.213 44 M HA -0.148 4.328 4.480 -0.006 0.000 0.263 44 M C 2.124 178.390 176.300 -0.056 0.000 1.062 44 M CA 1.813 57.099 55.300 -0.023 0.000 1.105 44 M CB -0.223 32.363 32.600 -0.024 0.000 1.385 44 M HN 0.543 nan 8.290 nan 0.000 0.417 45 E N 0.301 120.434 120.200 -0.111 0.000 2.072 45 E HA -0.180 4.166 4.350 -0.006 0.000 0.191 45 E C 1.582 178.077 176.600 -0.175 0.000 0.985 45 E CA 1.825 58.119 56.400 -0.177 0.000 0.801 45 E CB -0.355 29.182 29.700 -0.272 0.000 0.750 45 E HN 0.485 nan 8.360 nan 0.000 0.452 46 Y N 0.216 120.454 120.300 -0.103 0.000 2.224 46 Y HA -0.136 4.411 4.550 -0.005 0.000 0.289 46 Y C 2.389 178.147 175.900 -0.236 0.000 1.146 46 Y CA 1.615 59.628 58.100 -0.146 0.000 1.182 46 Y CB -0.480 37.905 38.460 -0.126 0.000 0.983 46 Y HN 0.099 nan 8.280 nan 0.000 0.524 47 M N -0.866 118.703 119.600 -0.050 0.000 2.117 47 M HA -0.232 4.244 4.480 -0.006 0.000 0.262 47 M C 2.395 178.587 176.300 -0.179 0.000 1.065 47 M CA 1.591 56.788 55.300 -0.171 0.000 1.114 47 M CB -0.368 32.222 32.600 -0.018 0.000 1.361 47 M HN 0.090 nan 8.290 nan 0.000 0.408 48 R N 0.460 120.899 120.500 -0.103 0.000 2.091 48 R HA -0.134 4.202 4.340 -0.006 0.000 0.238 48 R C 1.912 178.153 176.300 -0.099 0.000 1.136 48 R CA 1.717 57.766 56.100 -0.085 0.000 0.959 48 R CB -0.507 29.752 30.300 -0.068 0.000 0.856 48 R HN 0.461 nan 8.270 nan 0.000 0.437 49 G N -0.262 108.473 108.800 -0.108 0.000 2.956 49 G HA2 -0.114 3.842 3.960 -0.006 0.000 0.207 49 G HA3 -0.114 3.842 3.960 -0.006 0.000 0.207 49 G C 0.029 174.844 174.900 -0.142 0.000 1.162 49 G CA 0.111 45.157 45.100 -0.090 0.000 0.796 49 G HN 0.528 nan 8.290 nan 0.000 0.527 50 Q N -0.472 119.155 119.800 -0.287 0.000 2.480 50 Q HA -0.191 4.145 4.340 -0.006 0.000 0.265 50 Q C -0.493 175.178 176.000 -0.549 0.000 1.072 50 Q CA 0.846 56.356 55.803 -0.487 0.000 1.018 50 Q CB -1.172 27.503 28.738 -0.105 0.000 1.433 50 Q HN 0.470 nan 8.270 nan 0.000 0.513 51 D N -0.598 119.520 120.400 -0.471 0.000 2.518 51 D HA 0.154 4.790 4.640 -0.006 0.000 0.230 51 D C 0.186 176.283 176.300 -0.338 0.000 1.138 51 D CA -0.335 53.505 54.000 -0.267 0.000 0.964 51 D CB -0.028 40.727 40.800 -0.075 0.000 1.011 51 D HN 0.164 nan 8.370 nan 0.000 0.517 52 Y N 1.276 121.571 120.300 -0.008 0.000 2.373 52 Y HA -0.026 4.520 4.550 -0.007 0.000 0.293 52 Y C 2.534 178.383 175.900 -0.085 0.000 1.129 52 Y CA 0.560 58.639 58.100 -0.035 0.000 1.226 52 Y CB -0.175 38.293 38.460 0.013 0.000 1.000 52 Y HN 0.272 nan 8.280 nan 0.000 0.549 53 R N 0.337 120.849 120.500 0.018 0.000 2.083 53 R HA -0.199 4.137 4.340 -0.006 0.000 0.237 53 R C 2.040 178.245 176.300 -0.159 0.000 1.137 53 R CA 1.809 57.882 56.100 -0.045 0.000 0.951 53 R CB -0.083 30.187 30.300 -0.049 0.000 0.851 53 R HN 0.296 nan 8.270 nan 0.000 0.434 54 Q N -0.378 119.226 119.800 -0.327 0.000 2.172 54 Q HA -0.042 4.295 4.340 -0.006 0.000 0.200 54 Q C 2.065 177.760 176.000 -0.509 0.000 0.964 54 Q CA 1.282 56.691 55.803 -0.658 0.000 0.855 54 Q CB -0.057 27.812 28.738 -1.447 0.000 0.918 54 Q HN 0.438 nan 8.270 nan 0.000 0.444 55 A N 1.381 124.051 122.820 -0.250 0.000 1.902 55 A HA -0.195 4.121 4.320 -0.006 0.000 0.217 55 A C 2.415 179.969 177.584 -0.050 0.000 1.181 55 A CA 2.325 54.343 52.037 -0.031 0.000 0.623 55 A CB -0.982 18.027 19.000 0.015 0.000 0.818 55 A HN 0.549 nan 8.150 nan 0.000 0.443 56 T N -1.870 112.640 114.554 -0.073 0.000 2.708 56 T HA 0.022 4.368 4.350 -0.006 0.000 0.266 56 T C 2.002 176.674 174.700 -0.047 0.000 1.037 56 T CA 1.804 63.862 62.100 -0.070 0.000 1.146 56 T CB -0.769 68.070 68.868 -0.049 0.000 0.865 56 T HN 0.617 nan 8.240 nan 0.000 0.435 57 A N 1.732 124.510 122.820 -0.071 0.000 1.908 57 A HA -0.059 4.257 4.320 -0.006 0.000 0.218 57 A C 2.720 180.273 177.584 -0.052 0.000 1.181 57 A CA 2.168 54.166 52.037 -0.064 0.000 0.627 57 A CB -1.170 17.772 19.000 -0.097 0.000 0.818 57 A HN 0.557 nan 8.150 nan 0.000 0.445 58 S N -0.754 114.920 115.700 -0.044 0.000 2.383 58 S HA -0.095 4.371 4.470 -0.006 0.000 0.227 58 S C 1.808 176.395 174.600 -0.021 0.000 1.026 58 S CA 1.273 59.482 58.200 0.015 0.000 0.981 58 S CB -0.344 62.942 63.200 0.144 0.000 0.818 58 S HN 0.478 nan 8.310 nan 0.000 0.472 59 I N 2.049 122.592 120.570 -0.045 0.000 2.394 59 I HA -0.101 4.065 4.170 -0.006 0.000 0.251 59 I C 2.047 178.077 176.117 -0.146 0.000 1.136 59 I CA 1.211 62.453 61.300 -0.097 0.000 1.425 59 I CB -0.316 37.623 38.000 -0.102 0.000 1.079 59 I HN 0.236 nan 8.210 nan 0.000 0.425 60 E N -0.196 119.942 120.200 -0.104 0.000 2.077 60 E HA -0.277 4.070 4.350 -0.006 0.000 0.193 60 E C 1.762 178.299 176.600 -0.105 0.000 0.989 60 E CA 1.492 57.827 56.400 -0.108 0.000 0.800 60 E CB -0.160 29.512 29.700 -0.048 0.000 0.746 60 E HN 0.468 nan 8.360 nan 0.000 0.452 61 D N 0.225 120.582 120.400 -0.073 0.000 2.117 61 D HA -0.119 4.517 4.640 -0.006 0.000 0.197 61 D C 1.879 178.134 176.300 -0.074 0.000 0.987 61 D CA 1.406 55.372 54.000 -0.056 0.000 0.829 61 D CB -0.092 40.690 40.800 -0.030 0.000 0.961 61 D HN 0.150 nan 8.370 nan 0.000 0.460 62 A N 0.076 122.841 122.820 -0.093 0.000 1.908 62 A HA -0.124 4.192 4.320 -0.006 0.000 0.218 62 A C 2.427 179.918 177.584 -0.155 0.000 1.181 62 A CA 1.196 53.168 52.037 -0.109 0.000 0.627 62 A CB -0.837 18.094 19.000 -0.116 0.000 0.818 62 A HN 0.373 nan 8.150 nan 0.000 0.445 63 L N -1.091 119.990 121.223 -0.237 0.000 2.217 63 L HA -0.106 4.230 4.340 -0.006 0.000 0.211 63 L C 2.540 179.312 176.870 -0.163 0.000 1.107 63 L CA 1.463 56.111 54.840 -0.319 0.000 0.783 63 L CB -0.294 41.405 42.059 -0.601 0.000 0.919 63 L HN 0.422 nan 8.230 nan 0.000 0.442 64 K N -0.176 120.157 120.400 -0.111 0.000 2.057 64 K HA -0.134 4.182 4.320 -0.006 0.000 0.206 64 K C 2.239 178.815 176.600 -0.040 0.000 1.050 64 K CA 1.490 57.744 56.287 -0.055 0.000 0.935 64 K CB 0.086 32.561 32.500 -0.042 0.000 0.715 64 K HN 0.124 nan 8.250 nan 0.000 0.439 65 S N 0.166 115.837 115.700 -0.049 0.000 2.383 65 S HA -0.110 4.357 4.470 -0.006 0.000 0.227 65 S C 0.309 174.893 174.600 -0.026 0.000 1.026 65 S CA 1.044 59.224 58.200 -0.033 0.000 0.981 65 S CB 0.039 63.219 63.200 -0.034 0.000 0.818 65 S HN 0.359 nan 8.310 nan 0.000 0.472 66 D N -0.661 119.715 120.400 -0.040 0.000 2.323 66 D HA 0.298 4.934 4.640 -0.006 0.000 0.242 66 D C -2.637 173.655 176.300 -0.014 0.000 1.347 66 D CA -1.875 52.116 54.000 -0.015 0.000 0.988 66 D CB 1.399 42.194 40.800 -0.008 0.000 1.314 66 D HN -0.130 nan 8.370 nan 0.000 0.564 67 P HA -0.027 nan 4.420 nan 0.000 0.231 67 P C 0.636 178.122 177.300 0.310 0.000 1.158 67 P CA 0.633 63.816 63.100 0.139 0.000 0.763 67 P CB 0.354 32.149 31.700 0.158 0.000 0.805 68 K N -1.057 119.456 120.400 0.189 0.000 2.440 68 K HA 0.133 4.449 4.320 -0.006 0.000 0.206 68 K C 0.277 176.986 176.600 0.181 0.000 1.025 68 K CA -0.212 56.197 56.287 0.203 0.000 1.135 68 K CB -0.434 32.134 32.500 0.114 0.000 0.856 68 K HN 0.035 nan 8.250 nan 0.000 0.502 69 N N 3.175 121.958 118.700 0.138 0.000 2.482 69 N HA -0.051 4.685 4.740 -0.006 0.000 0.242 69 N C 1.082 176.698 175.510 0.176 0.000 1.100 69 N CA 0.187 53.288 53.050 0.084 0.000 0.946 69 N CB 0.796 39.272 38.487 -0.019 0.000 1.227 69 N HN 0.137 nan 8.380 nan 0.000 0.508 70 E N 3.836 124.162 120.200 0.210 0.000 2.153 70 E HA -0.207 4.139 4.350 -0.006 0.000 0.194 70 E C 1.436 178.147 176.600 0.186 0.000 0.988 70 E CA 0.682 57.232 56.400 0.249 0.000 0.811 70 E CB -0.269 29.524 29.700 0.156 0.000 0.746 70 E HN 0.515 nan 8.360 nan 0.000 0.466 71 L N 1.428 122.716 121.223 0.108 0.000 2.056 71 L HA 0.013 4.350 4.340 -0.006 0.000 0.207 71 L C 2.538 179.430 176.870 0.035 0.000 1.078 71 L CA 2.157 57.041 54.840 0.072 0.000 0.749 71 L CB -0.853 41.233 42.059 0.046 0.000 0.901 71 L HN 0.162 nan 8.230 nan 0.000 0.433 72 A N -1.135 121.671 122.820 -0.023 0.000 1.902 72 A HA -0.236 4.081 4.320 -0.006 0.000 0.217 72 A C 2.084 179.584 177.584 -0.141 0.000 1.181 72 A CA 1.799 53.759 52.037 -0.129 0.000 0.623 72 A CB -1.344 17.507 19.000 -0.247 0.000 0.818 72 A HN 0.672 nan 8.150 nan 0.000 0.443 73 W N -0.830 120.447 121.300 -0.038 0.000 2.363 73 W HA -0.081 4.574 4.660 -0.007 0.000 0.296 73 W C 1.992 178.428 176.519 -0.139 0.000 1.212 73 W CA 0.781 58.080 57.345 -0.076 0.000 1.260 73 W CB -0.305 29.115 29.460 -0.067 0.000 1.131 73 W HN 0.349 nan 8.180 nan 0.000 0.530 74 L N -0.100 121.200 121.223 0.127 0.000 2.083 74 L HA -0.157 4.180 4.340 -0.006 0.000 0.209 74 L C 2.095 178.946 176.870 -0.031 0.000 1.083 74 L CA 1.668 56.523 54.840 0.025 0.000 0.752 74 L CB -1.008 41.117 42.059 0.110 0.000 0.899 74 L HN -0.162 nan 8.230 nan 0.000 0.433 75 V N -0.461 119.450 119.914 -0.006 0.000 2.358 75 V HA -0.246 3.870 4.120 -0.006 0.000 0.246 75 V C 2.721 178.786 176.094 -0.049 0.000 1.047 75 V CA 1.872 64.162 62.300 -0.017 0.000 1.035 75 V CB -0.671 31.143 31.823 -0.016 0.000 0.658 75 V HN 0.477 nan 8.190 nan 0.000 0.452 76 R N 0.214 120.682 120.500 -0.054 0.000 2.091 76 R HA -0.197 4.139 4.340 -0.006 0.000 0.238 76 R C 2.314 178.598 176.300 -0.027 0.000 1.136 76 R CA 1.728 57.812 56.100 -0.027 0.000 0.959 76 R CB -0.453 29.877 30.300 0.049 0.000 0.856 76 R HN 0.499 nan 8.270 nan 0.000 0.437 77 A N 0.739 123.448 122.820 -0.185 0.000 1.908 77 A HA -0.244 4.072 4.320 -0.006 0.000 0.218 77 A C 1.984 179.408 177.584 -0.268 0.000 1.181 77 A CA 1.873 53.598 52.037 -0.519 0.000 0.627 77 A CB -0.592 17.509 19.000 -1.498 0.000 0.818 77 A HN 0.510 nan 8.150 nan 0.000 0.445 78 E N 0.318 120.446 120.200 -0.120 0.000 2.077 78 E HA -0.158 4.188 4.350 -0.006 0.000 0.193 78 E C 1.677 178.320 176.600 0.072 0.000 0.989 78 E CA 1.590 58.026 56.400 0.059 0.000 0.800 78 E CB -0.447 29.305 29.700 0.086 0.000 0.746 78 E HN 0.634 nan 8.360 nan 0.000 0.452 79 I N -0.361 120.197 120.570 -0.019 0.000 2.127 79 I HA -0.290 3.876 4.170 -0.006 0.000 0.241 79 I C 1.797 177.833 176.117 -0.135 0.000 1.075 79 I CA 1.379 62.624 61.300 -0.092 0.000 1.334 79 I CB -0.343 37.499 38.000 -0.263 0.000 1.040 79 I HN 0.188 nan 8.210 nan 0.000 0.405 80 Y N 0.330 120.644 120.300 0.024 0.000 2.457 80 Y HA -0.159 4.388 4.550 -0.006 0.000 0.292 80 Y C 2.609 178.543 175.900 0.056 0.000 1.125 80 Y CA 0.866 58.974 58.100 0.014 0.000 1.254 80 Y CB -0.541 37.911 38.460 -0.013 0.000 1.012 80 Y HN 0.247 nan 8.280 nan 0.000 0.555 81 Q N -0.756 119.176 119.800 0.219 0.000 2.046 81 Q HA -0.263 4.073 4.340 -0.006 0.000 0.200 81 Q C 2.065 178.208 176.000 0.237 0.000 0.975 81 Q CA 1.826 57.810 55.803 0.301 0.000 0.836 81 Q CB -0.481 28.488 28.738 0.386 0.000 0.896 81 Q HN 0.550 nan 8.270 nan 0.000 0.428 82 Y N 0.762 121.106 120.300 0.074 0.000 2.181 82 Y HA -0.161 4.386 4.550 -0.005 0.000 0.288 82 Y C 1.528 177.386 175.900 -0.070 0.000 1.146 82 Y CA 1.529 59.624 58.100 -0.009 0.000 1.164 82 Y CB -0.089 38.311 38.460 -0.100 0.000 0.982 82 Y HN 0.133 nan 8.280 nan 0.000 0.515 83 L N 0.588 121.696 121.223 -0.192 0.000 2.610 83 L HA -0.040 4.296 4.340 -0.006 0.000 0.232 83 L C 0.574 177.391 176.870 -0.087 0.000 1.149 83 L CA 0.633 55.333 54.840 -0.233 0.000 0.872 83 L CB -0.507 41.492 42.059 -0.101 0.000 0.992 83 L HN 0.141 nan 8.230 nan 0.000 0.447 84 K N 0.073 120.464 120.400 -0.015 0.000 3.150 84 K HA -0.145 4.171 4.320 -0.006 0.000 0.267 84 K C -0.677 175.965 176.600 0.070 0.000 1.028 84 K CA 0.012 56.319 56.287 0.033 0.000 0.753 84 K CB -1.576 30.903 32.500 -0.035 0.000 1.288 84 K HN 0.070 nan 8.250 nan 0.000 0.473 85 V N 1.605 121.601 119.914 0.137 0.000 2.235 85 V HA 0.073 4.189 4.120 -0.006 0.000 0.266 85 V C 0.964 177.124 176.094 0.110 0.000 1.055 85 V CA -0.719 61.637 62.300 0.094 0.000 0.844 85 V CB 1.161 33.036 31.823 0.086 0.000 1.097 85 V HN 0.296 nan 8.190 nan 0.000 0.453 86 N N 2.081 120.867 118.700 0.143 0.000 2.104 86 N HA -0.150 4.586 4.740 -0.006 0.000 0.190 86 N C 1.387 177.032 175.510 0.225 0.000 1.024 86 N CA 1.606 54.819 53.050 0.272 0.000 0.853 86 N CB 0.061 38.666 38.487 0.197 0.000 1.008 86 N HN 0.556 nan 8.380 nan 0.000 0.424 87 D N 0.693 121.143 120.400 0.083 0.000 2.117 87 D HA -0.090 4.547 4.640 -0.006 0.000 0.197 87 D C 1.738 178.018 176.300 -0.034 0.000 0.987 87 D CA 1.027 55.047 54.000 0.034 0.000 0.829 87 D CB -0.082 40.712 40.800 -0.009 0.000 0.961 87 D HN 0.349 nan 8.370 nan 0.000 0.460 88 K N 0.562 120.874 120.400 -0.147 0.000 2.103 88 K HA 0.043 4.359 4.320 -0.006 0.000 0.204 88 K C 2.157 178.672 176.600 -0.142 0.000 1.052 88 K CA 0.929 57.046 56.287 -0.283 0.000 0.945 88 K CB -0.026 31.959 32.500 -0.859 0.000 0.722 88 K HN 0.016 nan 8.250 nan 0.000 0.443 89 A N 1.579 124.357 122.820 -0.071 0.000 1.877 89 A HA -0.270 4.046 4.320 -0.006 0.000 0.216 89 A C 2.182 179.584 177.584 -0.303 0.000 1.186 89 A CA 1.661 53.582 52.037 -0.193 0.000 0.620 89 A CB -0.604 18.270 19.000 -0.210 0.000 0.822 89 A HN 0.350 nan 8.150 nan 0.000 0.443 90 Q N -0.742 119.001 119.800 -0.095 0.000 2.061 90 Q HA -0.265 4.072 4.340 -0.006 0.000 0.204 90 Q C 2.029 178.038 176.000 0.015 0.000 0.984 90 Q CA 2.096 57.970 55.803 0.119 0.000 0.846 90 Q CB -0.170 28.769 28.738 0.334 0.000 0.902 90 Q HN 0.654 nan 8.270 nan 0.000 0.421 91 E N -0.208 119.965 120.200 -0.045 0.000 2.110 91 E HA -0.138 4.208 4.350 -0.006 0.000 0.193 91 E C 1.819 178.294 176.600 -0.208 0.000 0.988 91 E CA 1.835 58.165 56.400 -0.117 0.000 0.804 91 E CB -0.242 29.404 29.700 -0.090 0.000 0.745 91 E HN 0.322 nan 8.360 nan 0.000 0.458 92 S N -0.391 115.231 115.700 -0.130 0.000 2.368 92 S HA -0.081 4.385 4.470 -0.006 0.000 0.224 92 S C 1.604 176.070 174.600 -0.223 0.000 1.029 92 S CA 1.134 59.290 58.200 -0.073 0.000 0.988 92 S CB -0.463 62.738 63.200 0.001 0.000 0.838 92 S HN 0.287 nan 8.310 nan 0.000 0.462 93 F N 1.758 121.600 119.950 -0.180 0.000 2.171 93 F HA 0.028 4.550 4.527 -0.007 0.000 0.300 93 F C 2.506 178.064 175.800 -0.404 0.000 1.090 93 F CA 0.835 58.681 58.000 -0.257 0.000 1.293 93 F CB -0.470 38.374 39.000 -0.260 0.000 1.013 93 F HN 0.075 nan 8.300 nan 0.000 0.486 94 R N 0.261 120.621 120.500 -0.232 0.000 2.083 94 R HA -0.186 4.150 4.340 -0.006 0.000 0.237 94 R C 2.242 178.336 176.300 -0.343 0.000 1.137 94 R CA 1.550 57.471 56.100 -0.300 0.000 0.951 94 R CB -0.233 29.926 30.300 -0.236 0.000 0.851 94 R HN 0.259 nan 8.270 nan 0.000 0.434 95 Q N -0.089 119.397 119.800 -0.523 0.000 2.050 95 Q HA -0.135 4.201 4.340 -0.006 0.000 0.202 95 Q C 2.117 177.808 176.000 -0.515 0.000 0.980 95 Q CA 1.708 57.036 55.803 -0.792 0.000 0.840 95 Q CB -0.330 27.258 28.738 -1.917 0.000 0.898 95 Q HN 0.438 nan 8.270 nan 0.000 0.424 96 A N 0.907 123.541 122.820 -0.310 0.000 1.908 96 A HA -0.151 4.166 4.320 -0.006 0.000 0.218 96 A C 2.238 179.796 177.584 -0.043 0.000 1.181 96 A CA 1.196 53.205 52.037 -0.047 0.000 0.627 96 A CB -0.749 18.306 19.000 0.091 0.000 0.818 96 A HN 0.309 nan 8.150 nan 0.000 0.445 97 L N -0.785 120.386 121.223 -0.087 0.000 2.201 97 L HA -0.109 4.227 4.340 -0.006 0.000 0.212 97 L C 2.845 179.670 176.870 -0.074 0.000 1.105 97 L CA 1.237 56.036 54.840 -0.068 0.000 0.775 97 L CB -0.258 41.727 42.059 -0.122 0.000 0.913 97 L HN 0.488 nan 8.230 nan 0.000 0.440 98 S N 0.054 115.680 115.700 -0.123 0.000 2.402 98 S HA -0.097 4.369 4.470 -0.006 0.000 0.229 98 S C 1.880 176.442 174.600 -0.064 0.000 1.021 98 S CA 1.041 59.178 58.200 -0.104 0.000 0.974 98 S CB -0.095 63.014 63.200 -0.151 0.000 0.800 98 S HN 0.315 nan 8.310 nan 0.000 0.484 99 I N 0.128 120.666 120.570 -0.053 0.000 2.339 99 I HA 0.067 4.233 4.170 -0.006 0.000 0.245 99 I C 0.584 176.708 176.117 0.012 0.000 1.096 99 I CA 0.787 62.084 61.300 -0.004 0.000 1.408 99 I CB 0.074 38.096 38.000 0.038 0.000 1.092 99 I HN -0.021 nan 8.210 nan 0.000 0.423 100 K N 0.918 121.328 120.400 0.017 0.000 2.753 100 K HA 0.286 4.602 4.320 -0.006 0.000 0.185 100 K C -2.139 174.474 176.600 0.021 0.000 1.071 100 K CA -1.501 54.802 56.287 0.026 0.000 0.999 100 K CB 1.044 33.572 32.500 0.046 0.000 1.244 100 K HN -0.098 nan 8.250 nan 0.000 0.594 101 P HA -0.094 nan 4.420 nan 0.000 0.222 101 P C 0.219 177.527 177.300 0.013 0.000 1.147 101 P CA 1.068 64.172 63.100 0.008 0.000 0.790 101 P CB 0.426 32.122 31.700 -0.007 0.000 0.780 102 D N -1.733 118.673 120.400 0.010 0.000 2.349 102 D HA 0.025 4.661 4.640 -0.006 0.000 0.214 102 D C 0.406 176.712 176.300 0.010 0.000 1.063 102 D CA 0.298 54.300 54.000 0.003 0.000 0.847 102 D CB -0.185 40.614 40.800 -0.001 0.000 0.933 102 D HN 0.048 nan 8.370 nan 0.000 0.513 103 S N 0.507 116.224 115.700 0.028 0.000 2.546 103 S HA 0.194 4.660 4.470 -0.006 0.000 0.290 103 S C 1.492 176.099 174.600 0.013 0.000 1.262 103 S CA -0.051 58.173 58.200 0.040 0.000 1.083 103 S CB 1.020 64.260 63.200 0.067 0.000 0.859 103 S HN 0.205 nan 8.310 nan 0.000 0.495 104 A N 4.689 127.497 122.820 -0.021 0.000 1.877 104 A HA -0.101 4.215 4.320 -0.006 0.000 0.216 104 A C 2.071 179.532 177.584 -0.204 0.000 1.186 104 A CA 1.748 53.666 52.037 -0.198 0.000 0.620 104 A CB -0.922 17.908 19.000 -0.283 0.000 0.822 104 A HN 0.972 nan 8.150 nan 0.000 0.443 105 E N -0.308 119.917 120.200 0.043 0.000 2.077 105 E HA -0.165 4.181 4.350 -0.006 0.000 0.193 105 E C 1.888 178.583 176.600 0.159 0.000 0.989 105 E CA 1.254 57.759 56.400 0.174 0.000 0.800 105 E CB -0.219 29.629 29.700 0.246 0.000 0.746 105 E HN 0.671 nan 8.360 nan 0.000 0.452 106 I N 1.322 121.980 120.570 0.146 0.000 2.226 106 I HA -0.289 3.877 4.170 -0.006 0.000 0.245 106 I C 2.331 178.550 176.117 0.171 0.000 1.100 106 I CA 0.810 62.225 61.300 0.192 0.000 1.374 106 I CB -0.384 37.712 38.000 0.160 0.000 1.057 106 I HN 0.178 nan 8.210 nan 0.000 0.413 107 N N 0.963 119.735 118.700 0.121 0.000 2.084 107 N HA -0.229 4.507 4.740 -0.006 0.000 0.190 107 N C 1.689 177.259 175.510 0.101 0.000 1.030 107 N CA 1.827 54.973 53.050 0.159 0.000 0.849 107 N CB -0.496 38.057 38.487 0.111 0.000 1.012 107 N HN 0.389 nan 8.380 nan 0.000 0.423 108 N N 1.296 120.044 118.700 0.081 0.000 2.084 108 N HA -0.125 4.612 4.740 -0.006 0.000 0.190 108 N C 1.301 176.964 175.510 0.256 0.000 1.030 108 N CA 1.491 54.668 53.050 0.211 0.000 0.849 108 N CB -0.086 38.516 38.487 0.192 0.000 1.012 108 N HN 0.101 nan 8.380 nan 0.000 0.423 109 N N -0.820 118.013 118.700 0.223 0.000 2.120 109 N HA -0.155 4.581 4.740 -0.006 0.000 0.188 109 N C 1.321 176.779 175.510 -0.086 0.000 1.024 109 N CA 0.876 54.086 53.050 0.267 0.000 0.852 109 N CB -0.644 38.109 38.487 0.444 0.000 1.003 109 N HN 0.393 nan 8.380 nan 0.000 0.424 110 Y N 1.289 121.280 120.300 -0.515 0.000 2.200 110 Y HA -0.021 4.524 4.550 -0.007 0.000 0.290 110 Y C 2.299 177.799 175.900 -0.666 0.000 1.137 110 Y CA 1.576 59.052 58.100 -1.039 0.000 1.163 110 Y CB -0.803 37.161 38.460 -0.826 0.000 0.988 110 Y HN 0.032 nan 8.280 nan 0.000 0.518 111 G N 0.248 108.668 108.800 -0.634 0.000 2.476 111 G HA2 -0.347 3.609 3.960 -0.006 0.000 0.218 111 G HA3 -0.347 3.609 3.960 -0.006 0.000 0.218 111 G C 1.749 176.463 174.900 -0.311 0.000 1.164 111 G CA 0.876 45.492 45.100 -0.806 0.000 0.768 111 G HN 0.710 nan 8.290 nan 0.000 0.560 112 W N 0.369 121.673 121.300 0.005 0.000 2.358 112 W HA -0.093 4.565 4.660 -0.004 0.000 0.303 112 W C 2.089 178.613 176.519 0.008 0.000 1.208 112 W CA 1.009 58.460 57.345 0.177 0.000 1.274 112 W CB -0.303 29.289 29.460 0.220 0.000 1.138 112 W HN 0.224 nan 8.180 nan 0.000 0.515 113 F N 1.350 121.069 119.950 -0.385 0.000 2.134 113 F HA -0.219 4.304 4.527 -0.006 0.000 0.299 113 F C 2.324 177.802 175.800 -0.537 0.000 1.097 113 F CA 1.979 59.709 58.000 -0.450 0.000 1.264 113 F CB -0.937 37.819 39.000 -0.405 0.000 1.001 113 F HN -0.253 nan 8.300 nan 0.000 0.479 114 L N -0.722 120.059 121.223 -0.737 0.000 2.017 114 L HA -0.283 4.053 4.340 -0.006 0.000 0.208 114 L C 2.847 179.386 176.870 -0.552 0.000 1.073 114 L CA 1.623 56.018 54.840 -0.743 0.000 0.745 114 L CB -0.803 40.755 42.059 -0.836 0.000 0.894 114 L HN 0.473 nan 8.230 nan 0.000 0.432 115 c N -0.394 117.931 118.600 -0.458 0.000 2.466 115 c HA -0.002 4.564 4.570 -0.006 0.000 0.278 115 c C 2.589 176.389 174.090 -0.483 0.000 1.288 115 c CA 0.728 56.861 56.329 -0.327 0.000 1.722 115 c CB -1.033 41.437 42.510 -0.067 0.000 2.017 115 c HN 0.594 nan 8.230 nan 0.000 0.488 116 G N -0.085 108.228 108.800 -0.811 0.000 2.670 116 G HA2 0.079 4.035 3.960 -0.006 0.000 0.219 116 G HA3 0.079 4.035 3.960 -0.006 0.000 0.219 116 G C 1.682 176.245 174.900 -0.562 0.000 1.342 116 G CA 0.011 44.609 45.100 -0.836 0.000 0.902 116 G HN 0.399 nan 8.290 nan 0.000 0.553 117 R N 0.181 120.321 120.500 -0.599 0.000 2.096 117 R HA -0.001 4.335 4.340 -0.006 0.000 0.240 117 R C 2.466 178.459 176.300 -0.511 0.000 1.139 117 R CA 0.959 56.763 56.100 -0.493 0.000 0.952 117 R CB -0.890 29.086 30.300 -0.541 0.000 0.854 117 R HN 0.368 nan 8.270 nan 0.000 0.436 118 L N 0.398 121.218 121.223 -0.670 0.000 2.592 118 L HA 0.069 4.405 4.340 -0.006 0.000 0.227 118 L C 0.284 176.958 176.870 -0.328 0.000 1.127 118 L CA -0.148 54.401 54.840 -0.486 0.000 0.884 118 L CB -0.400 41.330 42.059 -0.548 0.000 1.065 118 L HN 0.213 nan 8.230 nan 0.000 0.457 119 N N 2.017 120.521 118.700 -0.326 0.000 2.725 119 N HA -0.236 4.500 4.740 -0.006 0.000 0.251 119 N C -0.050 175.347 175.510 -0.187 0.000 1.031 119 N CA 0.572 53.485 53.050 -0.228 0.000 0.720 119 N CB -0.587 37.800 38.487 -0.167 0.000 0.930 119 N HN 0.325 nan 8.380 nan 0.000 0.543 120 R N 0.100 120.470 120.500 -0.218 0.000 2.983 120 R HA 0.220 4.557 4.340 -0.006 0.000 0.300 120 R C -1.546 174.669 176.300 -0.143 0.000 1.367 120 R CA -1.241 54.760 56.100 -0.166 0.000 1.564 120 R CB 0.885 31.078 30.300 -0.179 0.000 1.314 120 R HN 0.254 nan 8.270 nan 0.000 0.622 121 P HA -0.189 nan 4.420 nan 0.000 0.217 121 P C 1.145 178.440 177.300 -0.007 0.000 1.150 121 P CA 1.227 64.305 63.100 -0.037 0.000 0.832 121 P CB 0.401 32.092 31.700 -0.015 0.000 0.787 122 A N 0.805 123.611 122.820 -0.023 0.000 1.908 122 A HA -0.207 4.109 4.320 -0.006 0.000 0.218 122 A C 2.173 179.749 177.584 -0.012 0.000 1.181 122 A CA 1.696 53.728 52.037 -0.009 0.000 0.627 122 A CB -1.289 17.700 19.000 -0.018 0.000 0.818 122 A HN 0.212 nan 8.150 nan 0.000 0.445 123 E N 0.091 120.273 120.200 -0.030 0.000 2.274 123 E HA -0.098 4.249 4.350 -0.006 0.000 0.194 123 E C 2.205 178.813 176.600 0.013 0.000 0.996 123 E CA 0.951 57.347 56.400 -0.006 0.000 0.840 123 E CB -0.099 29.600 29.700 -0.002 0.000 0.772 123 E HN 0.807 nan 8.360 nan 0.000 0.491 124 S N 0.489 116.143 115.700 -0.077 0.000 2.428 124 S HA -0.119 4.347 4.470 -0.006 0.000 0.230 124 S C 1.998 176.421 174.600 -0.295 0.000 1.014 124 S CA 0.493 58.556 58.200 -0.228 0.000 0.957 124 S CB -0.042 63.011 63.200 -0.245 0.000 0.784 124 S HN 0.059 nan 8.310 nan 0.000 0.499 125 M N 2.278 121.852 119.600 -0.044 0.000 2.080 125 M HA 0.008 4.484 4.480 -0.006 0.000 0.260 125 M C 2.667 178.941 176.300 -0.044 0.000 1.068 125 M CA 1.740 57.077 55.300 0.061 0.000 1.109 125 M CB -2.021 30.630 32.600 0.086 0.000 1.342 125 M HN 0.569 nan 8.290 nan 0.000 0.405 126 A N -1.016 121.730 122.820 -0.124 0.000 1.978 126 A HA -0.192 4.125 4.320 -0.006 0.000 0.220 126 A C 1.958 179.356 177.584 -0.311 0.000 1.170 126 A CA 1.368 53.273 52.037 -0.220 0.000 0.636 126 A CB -0.978 17.841 19.000 -0.302 0.000 0.810 126 A HN 0.485 nan 8.150 nan 0.000 0.448 127 Y N -1.352 118.787 120.300 -0.268 0.000 2.200 127 Y HA -0.130 4.416 4.550 -0.007 0.000 0.290 127 Y C 2.108 177.848 175.900 -0.266 0.000 1.137 127 Y CA 1.532 59.453 58.100 -0.298 0.000 1.163 127 Y CB -0.596 37.621 38.460 -0.405 0.000 0.988 127 Y HN 0.337 nan 8.280 nan 0.000 0.518 128 F N 0.108 120.091 119.950 0.055 0.000 2.171 128 F HA -0.185 4.338 4.527 -0.007 0.000 0.300 128 F C 2.023 177.763 175.800 -0.100 0.000 1.090 128 F CA 0.976 58.952 58.000 -0.041 0.000 1.293 128 F CB -0.882 38.083 39.000 -0.058 0.000 1.013 128 F HN 0.062 nan 8.300 nan 0.000 0.486 129 D N 0.151 120.584 120.400 0.055 0.000 2.178 129 D HA -0.143 4.493 4.640 -0.006 0.000 0.202 129 D C 2.192 178.462 176.300 -0.050 0.000 0.974 129 D CA 0.966 54.955 54.000 -0.017 0.000 0.841 129 D CB -0.226 40.551 40.800 -0.038 0.000 0.953 129 D HN 0.109 nan 8.370 nan 0.000 0.478 130 K N 1.385 121.737 120.400 -0.081 0.000 2.057 130 K HA -0.052 4.264 4.320 -0.006 0.000 0.207 130 K C 1.821 178.352 176.600 -0.114 0.000 1.049 130 K CA 1.411 57.641 56.287 -0.095 0.000 0.931 130 K CB -0.454 31.979 32.500 -0.113 0.000 0.714 130 K HN 0.002 nan 8.250 nan 0.000 0.440 131 A N 0.526 123.245 122.820 -0.168 0.000 1.877 131 A HA -0.085 4.231 4.320 -0.006 0.000 0.216 131 A C 2.185 179.583 177.584 -0.310 0.000 1.186 131 A CA 1.606 53.391 52.037 -0.420 0.000 0.620 131 A CB -0.695 17.921 19.000 -0.641 0.000 0.822 131 A HN 0.322 nan 8.150 nan 0.000 0.443 132 L N -0.774 120.384 121.223 -0.108 0.000 2.275 132 L HA -0.106 4.231 4.340 -0.006 0.000 0.215 132 L C 2.846 179.736 176.870 0.033 0.000 1.119 132 L CA 0.648 55.507 54.840 0.032 0.000 0.790 132 L CB -0.354 41.725 42.059 0.033 0.000 0.919 132 L HN 0.437 nan 8.230 nan 0.000 0.443 133 A N -1.038 121.777 122.820 -0.008 0.000 2.066 133 A HA -0.151 4.165 4.320 -0.006 0.000 0.218 133 A C 0.948 178.542 177.584 0.016 0.000 1.157 133 A CA 0.639 52.676 52.037 0.000 0.000 0.670 133 A CB -0.349 18.639 19.000 -0.020 0.000 0.804 133 A HN 0.306 nan 8.150 nan 0.000 0.453 134 D N 0.001 120.415 120.400 0.024 0.000 2.339 134 D HA 0.216 4.852 4.640 -0.006 0.000 0.241 134 D C -1.648 174.712 176.300 0.100 0.000 1.183 134 D CA -2.257 51.776 54.000 0.055 0.000 0.859 134 D CB 1.212 42.045 40.800 0.055 0.000 1.067 134 D HN 0.101 nan 8.370 nan 0.000 0.484 135 P HA -0.065 nan 4.420 nan 0.000 0.234 135 P C 0.875 178.221 177.300 0.077 0.000 1.167 135 P CA 0.733 63.876 63.100 0.072 0.000 0.763 135 P CB 0.033 31.761 31.700 0.046 0.000 0.835 136 T N -5.911 108.697 114.554 0.090 0.000 3.086 136 T HA 0.002 4.348 4.350 -0.006 0.000 0.250 136 T C 0.535 175.307 174.700 0.120 0.000 1.074 136 T CA -0.525 61.623 62.100 0.080 0.000 0.988 136 T CB -0.986 67.920 68.868 0.064 0.000 0.988 136 T HN -0.113 nan 8.240 nan 0.000 0.530 137 Y N 4.915 125.227 120.300 0.020 0.000 2.729 137 Y HA 0.234 4.782 4.550 -0.003 0.000 0.331 137 Y C -1.455 174.457 175.900 0.020 0.000 1.208 137 Y CA -2.711 55.402 58.100 0.022 0.000 1.521 137 Y CB 0.898 39.372 38.460 0.023 0.000 1.233 137 Y HN 0.046 nan 8.280 nan 0.000 0.539 138 P HA -0.049 nan 4.420 nan 0.000 0.229 138 P C -0.000 177.066 177.300 -0.390 0.000 1.160 138 P CA 1.022 63.956 63.100 -0.277 0.000 0.777 138 P CB 0.205 31.810 31.700 -0.158 0.000 0.814 139 T N -4.315 109.728 114.554 -0.851 0.000 3.532 139 T HA 0.383 4.729 4.350 -0.006 0.000 0.241 139 T C -2.266 172.125 174.700 -0.515 0.000 1.238 139 T CA -1.840 59.935 62.100 -0.542 0.000 1.405 139 T CB 0.767 69.362 68.868 -0.456 0.000 0.971 139 T HN -0.142 nan 8.240 nan 0.000 0.640 140 P HA -0.136 nan 4.420 nan 0.000 0.219 140 P C 1.333 178.622 177.300 -0.019 0.000 1.146 140 P CA 0.885 64.007 63.100 0.038 0.000 0.808 140 P CB -0.287 31.456 31.700 0.071 0.000 0.779 141 Y N -1.598 118.610 120.300 -0.155 0.000 2.274 141 Y HA -0.144 4.402 4.550 -0.006 0.000 0.290 141 Y C 1.886 177.666 175.900 -0.199 0.000 1.145 141 Y CA 0.969 58.955 58.100 -0.190 0.000 1.203 141 Y CB -1.313 36.970 38.460 -0.295 0.000 0.984 141 Y HN -0.156 nan 8.280 nan 0.000 0.533 142 I N 1.315 121.256 120.570 -1.048 0.000 2.233 142 I HA -0.153 4.013 4.170 -0.006 0.000 0.243 142 I C 2.767 178.649 176.117 -0.393 0.000 1.093 142 I CA 1.277 62.088 61.300 -0.815 0.000 1.380 142 I CB -1.668 35.890 38.000 -0.738 0.000 1.067 142 I HN 0.456 nan 8.210 nan 0.000 0.413 143 A N 1.084 123.798 122.820 -0.177 0.000 1.933 143 A HA -0.203 4.113 4.320 -0.006 0.000 0.218 143 A C 2.091 179.498 177.584 -0.295 0.000 1.175 143 A CA 1.663 53.616 52.037 -0.140 0.000 0.628 143 A CB -0.635 18.426 19.000 0.102 0.000 0.814 143 A HN 0.425 nan 8.150 nan 0.000 0.444 144 N N -0.313 118.274 118.700 -0.189 0.000 2.188 144 N HA -0.119 4.617 4.740 -0.006 0.000 0.184 144 N C 1.676 177.099 175.510 -0.144 0.000 1.018 144 N CA 1.447 54.405 53.050 -0.153 0.000 0.858 144 N CB -0.450 38.019 38.487 -0.030 0.000 0.989 144 N HN 0.437 nan 8.380 nan 0.000 0.426 145 L N 2.089 123.212 121.223 -0.166 0.000 2.012 145 L HA -0.127 4.209 4.340 -0.006 0.000 0.210 145 L C 1.613 178.346 176.870 -0.227 0.000 1.073 145 L CA 1.722 56.484 54.840 -0.130 0.000 0.748 145 L CB -0.827 41.170 42.059 -0.104 0.000 0.891 145 L HN 0.054 nan 8.230 nan 0.000 0.431 146 N N 0.111 118.547 118.700 -0.440 0.000 2.084 146 N HA -0.189 4.547 4.740 -0.006 0.000 0.190 146 N C 1.794 176.950 175.510 -0.590 0.000 1.030 146 N CA 1.602 54.280 53.050 -0.619 0.000 0.849 146 N CB -0.272 37.574 38.487 -1.069 0.000 1.012 146 N HN 0.436 nan 8.380 nan 0.000 0.423 147 K N 0.114 120.117 120.400 -0.661 0.000 2.103 147 K HA -0.068 4.248 4.320 -0.006 0.000 0.207 147 K C 2.078 178.720 176.600 0.070 0.000 1.048 147 K CA 1.286 57.378 56.287 -0.325 0.000 0.930 147 K CB -0.384 31.762 32.500 -0.591 0.000 0.716 147 K HN 0.230 nan 8.250 nan 0.000 0.444 148 G N 1.490 110.355 108.800 0.108 0.000 2.433 148 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.216 148 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.216 148 G C 1.513 176.490 174.900 0.129 0.000 1.186 148 G CA 0.754 45.971 45.100 0.194 0.000 0.779 148 G HN 0.140 nan 8.290 nan 0.000 0.543 149 I N 0.391 121.016 120.570 0.091 0.000 2.226 149 I HA -0.214 3.952 4.170 -0.006 0.000 0.245 149 I C 2.738 178.949 176.117 0.156 0.000 1.100 149 I CA 0.807 62.192 61.300 0.142 0.000 1.374 149 I CB -0.265 37.861 38.000 0.211 0.000 1.057 149 I HN 0.199 nan 8.210 nan 0.000 0.413 150 c N 0.276 118.979 118.600 0.171 0.000 2.450 150 c HA -0.080 4.486 4.570 -0.006 0.000 0.279 150 c C 3.222 177.378 174.090 0.111 0.000 1.335 150 c CA 1.072 57.503 56.329 0.170 0.000 1.749 150 c CB -1.115 41.569 42.510 0.291 0.000 1.963 150 c HN 0.634 nan 8.230 nan 0.000 0.501 151 S N 1.957 117.734 115.700 0.128 0.000 2.387 151 S HA -0.009 4.457 4.470 -0.006 0.000 0.226 151 S C 2.021 176.583 174.600 -0.063 0.000 1.026 151 S CA 1.162 59.406 58.200 0.072 0.000 0.972 151 S CB -0.566 62.731 63.200 0.163 0.000 0.814 151 S HN 0.578 nan 8.310 nan 0.000 0.477 152 A N 2.377 125.180 122.820 -0.029 0.000 1.933 152 A HA -0.046 4.270 4.320 -0.006 0.000 0.218 152 A C 2.201 179.708 177.584 -0.130 0.000 1.175 152 A CA 1.535 53.510 52.037 -0.103 0.000 0.628 152 A CB -0.634 18.434 19.000 0.113 0.000 0.814 152 A HN 0.578 nan 8.150 nan 0.000 0.444 153 K N -0.537 119.843 120.400 -0.033 0.000 2.280 153 K HA -0.143 4.173 4.320 -0.006 0.000 0.202 153 K C 1.522 178.074 176.600 -0.080 0.000 1.047 153 K CA 1.467 57.737 56.287 -0.028 0.000 0.942 153 K CB -0.097 32.400 32.500 -0.004 0.000 0.739 153 K HN 0.633 nan 8.250 nan 0.000 0.457 154 Q N -0.760 118.965 119.800 -0.125 0.000 2.247 154 Q HA 0.123 4.459 4.340 -0.006 0.000 0.204 154 Q C 0.518 176.376 176.000 -0.237 0.000 0.872 154 Q CA 0.236 55.960 55.803 -0.133 0.000 0.951 154 Q CB 1.165 29.854 28.738 -0.083 0.000 1.099 154 Q HN 0.431 nan 8.270 nan 0.000 0.501 155 G N 1.600 110.122 108.800 -0.462 0.000 2.153 155 G HA2 -0.330 3.626 3.960 -0.006 0.000 0.252 155 G HA3 -0.330 3.626 3.960 -0.006 0.000 0.252 155 G C -0.020 174.397 174.900 -0.804 0.000 0.994 155 G CA 0.034 44.635 45.100 -0.831 0.000 0.698 155 G HN 0.406 nan 8.290 nan 0.000 0.521 156 Q N -0.277 119.186 119.800 -0.560 0.000 3.027 156 Q HA 0.507 4.843 4.340 -0.006 0.000 0.260 156 Q C 0.949 176.782 176.000 -0.278 0.000 1.379 156 Q CA -0.639 54.986 55.803 -0.297 0.000 1.038 156 Q CB -0.133 28.521 28.738 -0.140 0.000 1.578 156 Q HN 0.437 nan 8.270 nan 0.000 0.571 157 F N -0.263 119.677 119.950 -0.016 0.000 2.259 157 F HA -0.004 4.519 4.527 -0.007 0.000 0.298 157 F C 2.133 177.902 175.800 -0.053 0.000 1.088 157 F CA 0.924 58.910 58.000 -0.023 0.000 1.358 157 F CB -0.361 38.634 39.000 -0.008 0.000 1.040 157 F HN 0.508 nan 8.300 nan 0.000 0.505 158 G N 0.389 109.243 108.800 0.090 0.000 2.404 158 G HA2 -0.175 3.781 3.960 -0.006 0.000 0.215 158 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.215 158 G C 1.784 176.610 174.900 -0.123 0.000 1.174 158 G CA 0.697 45.796 45.100 -0.002 0.000 0.780 158 G HN 0.289 nan 8.290 nan 0.000 0.537 159 L N 0.738 121.845 121.223 -0.193 0.000 2.046 159 L HA -0.095 4.241 4.340 -0.006 0.000 0.208 159 L C 3.454 179.979 176.870 -0.575 0.000 1.077 159 L CA 1.077 55.628 54.840 -0.482 0.000 0.747 159 L CB -0.527 41.333 42.059 -0.332 0.000 0.896 159 L HN 0.317 nan 8.230 nan 0.000 0.432 160 A N 0.039 122.741 122.820 -0.197 0.000 1.883 160 A HA -0.297 4.019 4.320 -0.006 0.000 0.217 160 A C 2.280 179.841 177.584 -0.038 0.000 1.186 160 A CA 2.104 54.119 52.037 -0.036 0.000 0.624 160 A CB -0.655 18.389 19.000 0.073 0.000 0.822 160 A HN 0.514 nan 8.150 nan 0.000 0.444 161 E N -0.145 120.035 120.200 -0.033 0.000 2.085 161 E HA -0.151 4.195 4.350 -0.006 0.000 0.194 161 E C 2.135 178.693 176.600 -0.070 0.000 0.994 161 E CA 1.194 57.574 56.400 -0.033 0.000 0.801 161 E CB -0.306 29.390 29.700 -0.007 0.000 0.743 161 E HN 0.524 nan 8.360 nan 0.000 0.453 162 A N 0.340 123.064 122.820 -0.161 0.000 1.883 162 A HA -0.198 4.118 4.320 -0.006 0.000 0.217 162 A C 1.950 179.516 177.584 -0.029 0.000 1.186 162 A CA 1.672 53.619 52.037 -0.150 0.000 0.624 162 A CB -0.956 17.875 19.000 -0.281 0.000 0.822 162 A HN 0.427 nan 8.150 nan 0.000 0.444 163 Y N 0.012 120.317 120.300 0.009 0.000 2.200 163 Y HA -0.041 4.505 4.550 -0.006 0.000 0.290 163 Y C 2.198 178.090 175.900 -0.014 0.000 1.137 163 Y CA 0.615 58.712 58.100 -0.005 0.000 1.163 163 Y CB -1.018 37.433 38.460 -0.016 0.000 0.988 163 Y HN 0.174 nan 8.280 nan 0.000 0.518 164 L N -0.131 121.168 121.223 0.126 0.000 2.083 164 L HA -0.221 4.115 4.340 -0.006 0.000 0.209 164 L C 2.228 179.116 176.870 0.030 0.000 1.083 164 L CA 1.512 56.387 54.840 0.058 0.000 0.752 164 L CB -0.497 41.574 42.059 0.021 0.000 0.899 164 L HN 0.140 nan 8.230 nan 0.000 0.433 165 K N -0.222 120.189 120.400 0.019 0.000 2.217 165 K HA -0.089 4.228 4.320 -0.006 0.000 0.202 165 K C 2.218 178.846 176.600 0.047 0.000 1.051 165 K CA 0.764 57.063 56.287 0.020 0.000 0.952 165 K CB -0.030 32.481 32.500 0.018 0.000 0.736 165 K HN 0.259 nan 8.250 nan 0.000 0.453 166 R N 0.283 120.829 120.500 0.076 0.000 2.096 166 R HA -0.086 4.250 4.340 -0.006 0.000 0.235 166 R C 2.532 178.869 176.300 0.063 0.000 1.127 166 R CA 1.239 57.388 56.100 0.082 0.000 0.968 166 R CB -0.265 30.109 30.300 0.124 0.000 0.861 166 R HN 0.073 nan 8.270 nan 0.000 0.440 167 S N 0.945 116.683 115.700 0.064 0.000 2.356 167 S HA -0.080 4.386 4.470 -0.006 0.000 0.223 167 S C 1.902 176.530 174.600 0.046 0.000 1.032 167 S CA 1.064 59.308 58.200 0.072 0.000 1.005 167 S CB -0.108 63.143 63.200 0.086 0.000 0.867 167 S HN 0.212 nan 8.310 nan 0.000 0.449 168 L N 1.057 122.284 121.223 0.007 0.000 2.191 168 L HA -0.036 4.301 4.340 -0.006 0.000 0.212 168 L C 2.768 179.622 176.870 -0.027 0.000 1.103 168 L CA 1.026 55.834 54.840 -0.053 0.000 0.769 168 L CB -0.542 41.464 42.059 -0.088 0.000 0.908 168 L HN 0.402 nan 8.230 nan 0.000 0.438 169 A N -0.323 122.501 122.820 0.007 0.000 2.067 169 A HA 0.001 4.317 4.320 -0.006 0.000 0.219 169 A C 2.360 179.939 177.584 -0.008 0.000 1.158 169 A CA 1.570 53.615 52.037 0.013 0.000 0.661 169 A CB -0.349 18.670 19.000 0.032 0.000 0.801 169 A HN 0.397 nan 8.150 nan 0.000 0.452 170 A N -1.984 120.824 122.820 -0.019 0.000 2.085 170 A HA 0.319 4.635 4.320 -0.006 0.000 0.208 170 A C 1.174 178.670 177.584 -0.148 0.000 1.191 170 A CA 0.962 52.970 52.037 -0.048 0.000 0.799 170 A CB 0.145 19.145 19.000 0.000 0.000 0.877 170 A HN 0.394 nan 8.150 nan 0.000 0.473 171 Q N 0.467 120.151 119.800 -0.193 0.000 2.932 171 Q HA 0.355 4.691 4.340 -0.006 0.000 0.248 171 Q C -3.015 172.877 176.000 -0.180 0.000 0.982 171 Q CA -2.278 53.320 55.803 -0.341 0.000 0.730 171 Q CB 1.147 29.393 28.738 -0.821 0.000 1.249 171 Q HN 0.089 nan 8.270 nan 0.000 0.476 172 P HA -0.067 nan 4.420 nan 0.000 0.262 172 P C -0.627 176.610 177.300 -0.105 0.000 1.182 172 P CA 0.669 63.718 63.100 -0.085 0.000 0.761 172 P CB 0.554 32.235 31.700 -0.032 0.000 0.795 173 Q N -0.540 119.116 119.800 -0.240 0.000 2.468 173 Q HA -0.256 4.081 4.340 -0.006 0.000 0.256 173 Q C -0.110 175.736 176.000 -0.255 0.000 0.984 173 Q CA 0.147 55.730 55.803 -0.366 0.000 1.110 173 Q CB -2.188 26.623 28.738 0.122 0.000 1.527 173 Q HN 0.427 nan 8.270 nan 0.000 0.535 174 F N 1.829 121.561 119.950 -0.363 0.000 2.571 174 F HA 0.052 4.576 4.527 -0.005 0.000 0.390 174 F C -1.371 174.356 175.800 -0.121 0.000 1.043 174 F CA -1.566 56.319 58.000 -0.193 0.000 1.164 174 F CB 0.761 39.677 39.000 -0.140 0.000 1.049 174 F HN -0.114 nan 8.300 nan 0.000 0.552 175 P HA -0.155 nan 4.420 nan 0.000 0.215 175 P C -1.348 175.872 177.300 -0.135 0.000 1.157 175 P CA 1.852 64.898 63.100 -0.091 0.000 0.874 175 P CB -0.742 30.917 31.700 -0.069 0.000 0.790 176 P HA -0.159 nan 4.420 nan 0.000 0.218 176 P C 1.399 178.624 177.300 -0.126 0.000 1.148 176 P CA 1.986 64.899 63.100 -0.311 0.000 0.822 176 P CB -0.631 30.829 31.700 -0.399 0.000 0.784 177 A N -1.467 121.311 122.820 -0.069 0.000 1.898 177 A HA -0.164 4.152 4.320 -0.006 0.000 0.216 177 A C 1.924 179.536 177.584 0.047 0.000 1.181 177 A CA 1.236 53.292 52.037 0.032 0.000 0.620 177 A CB -1.656 17.395 19.000 0.084 0.000 0.819 177 A HN 0.024 nan 8.150 nan 0.000 0.442 178 F N 0.295 120.265 119.950 0.033 0.000 2.102 178 F HA -0.105 4.419 4.527 -0.005 0.000 0.298 178 F C 2.250 178.019 175.800 -0.052 0.000 1.105 178 F CA 1.520 59.554 58.000 0.056 0.000 1.239 178 F CB -0.606 38.503 39.000 0.182 0.000 0.991 178 F HN 0.223 nan 8.300 nan 0.000 0.474 179 K N 0.075 120.454 120.400 -0.035 0.000 2.057 179 K HA -0.168 4.148 4.320 -0.006 0.000 0.207 179 K C 2.004 178.534 176.600 -0.117 0.000 1.049 179 K CA 1.411 57.473 56.287 -0.375 0.000 0.931 179 K CB -0.002 32.091 32.500 -0.678 0.000 0.714 179 K HN 0.027 nan 8.250 nan 0.000 0.440 180 E N 0.840 121.013 120.200 -0.046 0.000 2.150 180 E HA -0.165 4.181 4.350 -0.006 0.000 0.193 180 E C 2.069 178.690 176.600 0.035 0.000 0.985 180 E CA 0.727 57.131 56.400 0.006 0.000 0.814 180 E CB -0.108 29.605 29.700 0.021 0.000 0.752 180 E HN 0.368 nan 8.360 nan 0.000 0.466 181 L N 0.376 121.619 121.223 0.034 0.000 2.017 181 L HA -0.181 4.156 4.340 -0.006 0.000 0.208 181 L C 2.461 179.383 176.870 0.086 0.000 1.073 181 L CA 1.204 56.046 54.840 0.004 0.000 0.745 181 L CB -0.414 41.555 42.059 -0.151 0.000 0.894 181 L HN 0.077 nan 8.230 nan 0.000 0.432 182 A N -0.042 122.868 122.820 0.149 0.000 1.877 182 A HA -0.236 4.080 4.320 -0.006 0.000 0.216 182 A C 2.316 179.961 177.584 0.102 0.000 1.186 182 A CA 1.638 53.792 52.037 0.195 0.000 0.620 182 A CB -0.507 18.642 19.000 0.250 0.000 0.822 182 A HN 0.321 nan 8.150 nan 0.000 0.443 183 R N -1.045 119.491 120.500 0.060 0.000 2.083 183 R HA -0.101 4.235 4.340 -0.006 0.000 0.237 183 R C 2.343 178.666 176.300 0.038 0.000 1.137 183 R CA 1.968 58.090 56.100 0.036 0.000 0.951 183 R CB -0.784 29.536 30.300 0.033 0.000 0.851 183 R HN 0.542 nan 8.270 nan 0.000 0.434 184 T N 1.136 115.730 114.554 0.066 0.000 2.777 184 T HA -0.082 4.264 4.350 -0.006 0.000 0.266 184 T C 1.683 176.365 174.700 -0.030 0.000 1.040 184 T CA 0.972 63.130 62.100 0.096 0.000 1.141 184 T CB 0.008 68.969 68.868 0.156 0.000 0.868 184 T HN 0.109 nan 8.240 nan 0.000 0.444 185 K N 1.085 121.486 120.400 0.002 0.000 2.097 185 K HA 0.048 4.364 4.320 -0.006 0.000 0.206 185 K C 2.268 178.810 176.600 -0.097 0.000 1.049 185 K CA 0.905 57.176 56.287 -0.027 0.000 0.933 185 K CB -0.566 31.993 32.500 0.098 0.000 0.717 185 K HN 0.400 nan 8.250 nan 0.000 0.442 186 M N 0.683 120.245 119.600 -0.064 0.000 2.080 186 M HA -0.173 4.303 4.480 -0.006 0.000 0.260 186 M C 1.951 178.155 176.300 -0.160 0.000 1.068 186 M CA 1.547 56.792 55.300 -0.092 0.000 1.109 186 M CB -0.076 32.486 32.600 -0.064 0.000 1.342 186 M HN 0.023 nan 8.290 nan 0.000 0.405 187 L N 0.060 121.168 121.223 -0.192 0.000 2.141 187 L HA -0.101 4.235 4.340 -0.006 0.000 0.209 187 L C 2.638 179.116 176.870 -0.653 0.000 1.094 187 L CA 0.949 55.629 54.840 -0.266 0.000 0.763 187 L CB -0.866 41.149 42.059 -0.074 0.000 0.908 187 L HN 0.408 nan 8.230 nan 0.000 0.437 188 A N -0.367 121.865 122.820 -0.979 0.000 2.168 188 A HA 0.147 4.464 4.320 -0.006 0.000 0.215 188 A C 1.840 179.162 177.584 -0.435 0.000 1.152 188 A CA 1.009 52.388 52.037 -1.097 0.000 0.716 188 A CB -0.527 17.982 19.000 -0.818 0.000 0.794 188 A HN 0.549 nan 8.150 nan 0.000 0.465 189 G N -1.949 106.677 108.800 -0.289 0.000 2.141 189 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.242 189 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.242 189 G C -0.006 174.828 174.900 -0.109 0.000 0.982 189 G CA 0.350 45.354 45.100 -0.159 0.000 0.662 189 G HN 0.480 nan 8.290 nan 0.000 0.527 190 Q N 0.501 120.237 119.800 -0.106 0.000 2.771 190 Q HA 0.543 4.879 4.340 -0.006 0.000 0.239 190 Q C 1.792 177.776 176.000 -0.028 0.000 1.231 190 Q CA -0.496 55.276 55.803 -0.051 0.000 1.056 190 Q CB 0.430 29.152 28.738 -0.027 0.000 1.284 190 Q HN 0.292 nan 8.270 nan 0.000 0.558 191 L N -0.186 121.013 121.223 -0.039 0.000 2.201 191 L HA -0.022 4.314 4.340 -0.006 0.000 0.212 191 L C 1.741 178.608 176.870 -0.005 0.000 1.105 191 L CA 1.543 56.364 54.840 -0.032 0.000 0.775 191 L CB -1.102 40.923 42.059 -0.057 0.000 0.913 191 L HN 0.700 nan 8.230 nan 0.000 0.440 192 G N -0.211 108.586 108.800 -0.004 0.000 2.404 192 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.215 192 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.215 192 G C 1.213 176.133 174.900 0.034 0.000 1.174 192 G CA 0.550 45.654 45.100 0.007 0.000 0.780 192 G HN 0.287 nan 8.290 nan 0.000 0.537 193 D N 0.994 121.416 120.400 0.037 0.000 2.123 193 D HA -0.036 4.600 4.640 -0.006 0.000 0.196 193 D C 2.807 179.239 176.300 0.221 0.000 0.992 193 D CA 1.207 55.269 54.000 0.103 0.000 0.833 193 D CB -0.466 40.431 40.800 0.161 0.000 0.954 193 D HN 0.287 nan 8.370 nan 0.000 0.455 194 A N 0.671 123.587 122.820 0.159 0.000 1.883 194 A HA -0.244 4.072 4.320 -0.006 0.000 0.217 194 A C 2.012 179.705 177.584 0.182 0.000 1.186 194 A CA 2.165 54.303 52.037 0.168 0.000 0.624 194 A CB -0.751 18.284 19.000 0.058 0.000 0.822 194 A HN 0.187 nan 8.150 nan 0.000 0.444 195 D N -2.258 118.213 120.400 0.119 0.000 2.117 195 D HA -0.184 4.452 4.640 -0.006 0.000 0.197 195 D C 1.722 178.111 176.300 0.147 0.000 0.987 195 D CA 1.433 55.513 54.000 0.132 0.000 0.829 195 D CB -0.257 40.590 40.800 0.079 0.000 0.961 195 D HN 0.529 nan 8.370 nan 0.000 0.460 196 Y N -0.409 119.852 120.300 -0.066 0.000 2.128 196 Y HA -0.281 4.265 4.550 -0.007 0.000 0.284 196 Y C 1.590 177.311 175.900 -0.298 0.000 1.154 196 Y CA 1.750 59.711 58.100 -0.231 0.000 1.149 196 Y CB -0.422 37.791 38.460 -0.412 0.000 0.976 196 Y HN 0.060 nan 8.280 nan 0.000 0.505 197 Y N -1.702 118.677 120.300 0.132 0.000 2.373 197 Y HA -0.142 4.404 4.550 -0.007 0.000 0.293 197 Y C 2.204 178.065 175.900 -0.066 0.000 1.129 197 Y CA 1.149 59.237 58.100 -0.021 0.000 1.226 197 Y CB -1.016 37.538 38.460 0.157 0.000 1.000 197 Y HN 0.257 nan 8.280 nan 0.000 0.549 198 F N 1.203 121.188 119.950 0.058 0.000 2.134 198 F HA -0.191 4.333 4.527 -0.005 0.000 0.299 198 F C 2.019 177.837 175.800 0.030 0.000 1.097 198 F CA 1.662 59.702 58.000 0.065 0.000 1.264 198 F CB -0.200 38.831 39.000 0.050 0.000 1.001 198 F HN -0.144 nan 8.300 nan 0.000 0.479 199 K N -0.115 120.288 120.400 0.006 0.000 2.148 199 K HA -0.143 4.173 4.320 -0.006 0.000 0.204 199 K C 2.041 178.441 176.600 -0.333 0.000 1.050 199 K CA 1.049 57.255 56.287 -0.134 0.000 0.942 199 K CB -0.092 32.345 32.500 -0.105 0.000 0.724 199 K HN 0.111 nan 8.250 nan 0.000 0.446 200 K N 0.373 120.468 120.400 -0.508 0.000 2.057 200 K HA -0.171 4.145 4.320 -0.006 0.000 0.207 200 K C 2.065 178.264 176.600 -0.669 0.000 1.049 200 K CA 1.304 57.144 56.287 -0.746 0.000 0.931 200 K CB -0.529 31.232 32.500 -1.233 0.000 0.714 200 K HN 0.230 nan 8.250 nan 0.000 0.440 201 Y N 2.258 122.175 120.300 -0.638 0.000 2.128 201 Y HA -0.271 4.275 4.550 -0.007 0.000 0.284 201 Y C 2.671 178.385 175.900 -0.311 0.000 1.154 201 Y CA 2.129 60.038 58.100 -0.320 0.000 1.149 201 Y CB -0.401 37.886 38.460 -0.287 0.000 0.976 201 Y HN 0.201 nan 8.280 nan 0.000 0.505 202 Q N -0.417 119.083 119.800 -0.500 0.000 2.096 202 Q HA -0.199 4.137 4.340 -0.006 0.000 0.204 202 Q C 2.321 178.137 176.000 -0.307 0.000 0.982 202 Q CA 2.276 57.805 55.803 -0.456 0.000 0.850 202 Q CB -0.275 28.272 28.738 -0.318 0.000 0.901 202 Q HN 0.509 nan 8.270 nan 0.000 0.422 203 S N 0.239 115.789 115.700 -0.250 0.000 2.382 203 S HA -0.183 4.284 4.470 -0.006 0.000 0.228 203 S C 1.785 176.300 174.600 -0.142 0.000 1.027 203 S CA 1.433 59.531 58.200 -0.170 0.000 0.991 203 S CB -0.277 62.828 63.200 -0.159 0.000 0.823 203 S HN 0.321 nan 8.310 nan 0.000 0.469 204 R N 1.738 122.148 120.500 -0.151 0.000 2.073 204 R HA -0.008 4.329 4.340 -0.006 0.000 0.229 204 R C 2.018 178.233 176.300 -0.143 0.000 1.120 204 R CA 1.759 57.818 56.100 -0.069 0.000 0.967 204 R CB -0.755 29.607 30.300 0.104 0.000 0.862 204 R HN 0.399 nan 8.270 nan 0.000 0.436 205 V N -2.544 117.191 119.914 -0.299 0.000 3.354 205 V HA 0.239 4.355 4.120 -0.006 0.000 0.258 205 V C 0.709 176.682 176.094 -0.201 0.000 1.159 205 V CA 1.135 63.256 62.300 -0.298 0.000 1.125 205 V CB -0.057 31.450 31.823 -0.528 0.000 0.774 205 V HN 0.485 nan 8.190 nan 0.000 0.464 206 E N -0.630 119.456 120.200 -0.190 0.000 4.724 206 E HA -0.239 4.107 4.350 -0.006 0.000 0.169 206 E C 0.372 176.921 176.600 -0.084 0.000 1.223 206 E CA 1.611 57.943 56.400 -0.113 0.000 2.386 206 E CB -1.415 28.241 29.700 -0.073 0.000 1.790 206 E HN 0.533 nan 8.360 nan 0.000 0.449 207 V N 2.226 122.097 119.914 -0.072 0.000 2.435 207 V HA 0.398 4.514 4.120 -0.006 0.000 0.290 207 V C 0.073 176.169 176.094 0.002 0.000 1.030 207 V CA -0.402 61.892 62.300 -0.010 0.000 0.881 207 V CB 1.372 33.205 31.823 0.017 0.000 0.983 207 V HN 0.114 nan 8.190 nan 0.000 0.445 208 L N 4.988 126.259 121.223 0.080 0.000 2.295 208 L HA 0.512 4.848 4.340 -0.006 0.000 0.285 208 L C 0.099 177.079 176.870 0.184 0.000 1.035 208 L CA -0.615 54.301 54.840 0.127 0.000 0.806 208 L CB 1.448 43.631 42.059 0.206 0.000 1.214 208 L HN 0.581 nan 8.230 nan 0.000 0.426 209 Q N 1.423 121.277 119.800 0.089 0.000 2.222 209 Q HA 0.330 4.666 4.340 -0.006 0.000 0.211 209 Q C 0.982 176.728 176.000 -0.424 0.000 1.013 209 Q CA -0.160 55.584 55.803 -0.098 0.000 0.993 209 Q CB 0.862 29.566 28.738 -0.056 0.000 1.151 209 Q HN 0.753 nan 8.270 nan 0.000 0.544 210 A N 1.046 123.247 122.820 -1.032 0.000 1.908 210 A HA -0.237 4.079 4.320 -0.006 0.000 0.218 210 A C 1.425 178.823 177.584 -0.311 0.000 1.181 210 A CA 2.244 53.772 52.037 -0.848 0.000 0.627 210 A CB -0.656 17.824 19.000 -0.866 0.000 0.818 210 A HN 0.817 nan 8.150 nan 0.000 0.445 211 D N 0.216 120.495 120.400 -0.202 0.000 2.144 211 D HA -0.168 4.468 4.640 -0.006 0.000 0.200 211 D C 0.985 177.288 176.300 0.005 0.000 0.978 211 D CA 1.408 55.362 54.000 -0.076 0.000 0.833 211 D CB -0.789 39.988 40.800 -0.038 0.000 0.961 211 D HN 0.400 nan 8.370 nan 0.000 0.470 212 D N 0.660 121.103 120.400 0.073 0.000 2.097 212 D HA -0.090 4.546 4.640 -0.006 0.000 0.195 212 D C 2.415 178.873 176.300 0.263 0.000 0.989 212 D CA 0.589 54.750 54.000 0.269 0.000 0.827 212 D CB -0.297 40.705 40.800 0.337 0.000 0.966 212 D HN 0.282 nan 8.370 nan 0.000 0.456 213 L N 0.265 121.569 121.223 0.135 0.000 2.083 213 L HA -0.168 4.168 4.340 -0.006 0.000 0.209 213 L C 2.472 179.293 176.870 -0.082 0.000 1.083 213 L CA 0.424 55.323 54.840 0.099 0.000 0.752 213 L CB -0.314 41.829 42.059 0.141 0.000 0.899 213 L HN 0.061 nan 8.230 nan 0.000 0.433 214 L N -0.322 120.861 121.223 -0.068 0.000 2.046 214 L HA -0.205 4.131 4.340 -0.006 0.000 0.208 214 L C 2.296 179.136 176.870 -0.050 0.000 1.077 214 L CA 1.542 56.351 54.840 -0.052 0.000 0.747 214 L CB -0.472 41.548 42.059 -0.066 0.000 0.896 214 L HN 0.126 nan 8.230 nan 0.000 0.432 215 L N -0.168 120.987 121.223 -0.112 0.000 2.017 215 L HA -0.017 4.320 4.340 -0.006 0.000 0.208 215 L C 2.363 178.868 176.870 -0.608 0.000 1.073 215 L CA 2.171 56.887 54.840 -0.205 0.000 0.745 215 L CB -1.529 40.505 42.059 -0.042 0.000 0.894 215 L HN 0.296 nan 8.230 nan 0.000 0.432 216 G N -1.319 106.790 108.800 -1.151 0.000 2.440 216 G HA2 -0.387 3.569 3.960 -0.006 0.000 0.218 216 G HA3 -0.387 3.569 3.960 -0.006 0.000 0.218 216 G C 1.401 175.545 174.900 -1.261 0.000 1.154 216 G CA 0.839 44.804 45.100 -1.891 0.000 0.767 216 G HN 0.647 nan 8.290 nan 0.000 0.552 217 W N 1.443 122.103 121.300 -1.066 0.000 2.355 217 W HA -0.018 4.637 4.660 -0.007 0.000 0.309 217 W C 2.662 179.025 176.519 -0.259 0.000 1.206 217 W CA 1.804 58.891 57.345 -0.431 0.000 1.284 217 W CB 0.012 29.350 29.460 -0.204 0.000 1.145 217 W HN 0.114 nan 8.180 nan 0.000 0.502 218 K N -0.119 120.203 120.400 -0.130 0.000 2.063 218 K HA -0.196 4.120 4.320 -0.006 0.000 0.208 218 K C 1.915 178.319 176.600 -0.327 0.000 1.048 218 K CA 2.011 58.151 56.287 -0.245 0.000 0.928 218 K CB -0.549 31.917 32.500 -0.056 0.000 0.713 218 K HN 0.284 nan 8.250 nan 0.000 0.442 219 I N 0.833 121.210 120.570 -0.321 0.000 2.202 219 I HA -0.266 3.900 4.170 -0.006 0.000 0.242 219 I C 2.512 178.492 176.117 -0.227 0.000 1.091 219 I CA 1.079 62.226 61.300 -0.256 0.000 1.368 219 I CB -0.363 37.477 38.000 -0.267 0.000 1.058 219 I HN 0.138 nan 8.210 nan 0.000 0.410 220 A N 0.673 123.347 122.820 -0.244 0.000 1.902 220 A HA -0.194 4.122 4.320 -0.006 0.000 0.217 220 A C 2.318 179.753 177.584 -0.249 0.000 1.181 220 A CA 1.471 53.415 52.037 -0.155 0.000 0.623 220 A CB -0.352 18.642 19.000 -0.010 0.000 0.818 220 A HN 0.204 nan 8.150 nan 0.000 0.443 221 K N -0.138 119.987 120.400 -0.459 0.000 2.057 221 K HA -0.068 4.248 4.320 -0.006 0.000 0.207 221 K C 2.251 178.676 176.600 -0.290 0.000 1.049 221 K CA 1.361 57.359 56.287 -0.481 0.000 0.931 221 K CB -0.777 31.220 32.500 -0.838 0.000 0.714 221 K HN 0.455 nan 8.250 nan 0.000 0.440 222 A N 1.127 123.792 122.820 -0.259 0.000 1.972 222 A HA -0.078 4.238 4.320 -0.006 0.000 0.219 222 A C 2.122 179.631 177.584 -0.125 0.000 1.169 222 A CA 1.060 52.996 52.037 -0.169 0.000 0.635 222 A CB -0.477 18.433 19.000 -0.150 0.000 0.810 222 A HN 0.198 nan 8.150 nan 0.000 0.446 223 L N -0.991 120.158 121.223 -0.123 0.000 2.599 223 L HA 0.149 4.485 4.340 -0.006 0.000 0.230 223 L C 1.555 178.381 176.870 -0.074 0.000 1.141 223 L CA 0.466 55.256 54.840 -0.082 0.000 0.877 223 L CB -0.268 41.752 42.059 -0.064 0.000 1.009 223 L HN 0.566 nan 8.230 nan 0.000 0.447 224 G N 1.005 109.748 108.800 -0.094 0.000 2.246 224 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.273 224 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.273 224 G C 0.071 174.937 174.900 -0.057 0.000 1.055 224 G CA 0.177 45.232 45.100 -0.076 0.000 0.851 224 G HN 0.385 nan 8.290 nan 0.000 0.500 225 N N 0.335 118.997 118.700 -0.063 0.000 2.817 225 N HA 0.583 5.319 4.740 -0.006 0.000 0.234 225 N C 1.416 176.916 175.510 -0.017 0.000 1.066 225 N CA 0.445 53.477 53.050 -0.031 0.000 0.926 225 N CB 0.660 39.136 38.487 -0.017 0.000 1.176 225 N HN 0.392 nan 8.380 nan 0.000 0.506 226 A N 2.597 125.414 122.820 -0.004 0.000 1.933 226 A HA -0.169 4.147 4.320 -0.006 0.000 0.218 226 A C 1.904 179.541 177.584 0.089 0.000 1.175 226 A CA 1.134 53.190 52.037 0.031 0.000 0.628 226 A CB -0.319 18.695 19.000 0.023 0.000 0.814 226 A HN 0.660 nan 8.150 nan 0.000 0.444 227 Q N -0.190 119.650 119.800 0.067 0.000 2.050 227 Q HA -0.151 4.185 4.340 -0.006 0.000 0.202 227 Q C 2.288 178.350 176.000 0.105 0.000 0.980 227 Q CA 1.918 57.778 55.803 0.095 0.000 0.840 227 Q CB -0.456 28.312 28.738 0.050 0.000 0.898 227 Q HN 0.568 nan 8.270 nan 0.000 0.424 228 A N 0.640 123.494 122.820 0.057 0.000 1.930 228 A HA -0.058 4.258 4.320 -0.006 0.000 0.217 228 A C 2.304 179.947 177.584 0.100 0.000 1.175 228 A CA 1.869 53.922 52.037 0.027 0.000 0.627 228 A CB -0.764 18.262 19.000 0.043 0.000 0.815 228 A HN 0.481 nan 8.150 nan 0.000 0.443 229 A N -1.407 121.504 122.820 0.151 0.000 1.902 229 A HA -0.127 4.189 4.320 -0.006 0.000 0.217 229 A C 2.143 179.971 177.584 0.406 0.000 1.181 229 A CA 1.680 53.861 52.037 0.240 0.000 0.623 229 A CB -0.849 18.129 19.000 -0.038 0.000 0.818 229 A HN 0.725 nan 8.150 nan 0.000 0.443 230 Y N 1.011 121.424 120.300 0.190 0.000 2.224 230 Y HA -0.197 4.350 4.550 -0.006 0.000 0.289 230 Y C 2.162 178.131 175.900 0.116 0.000 1.146 230 Y CA 2.075 60.273 58.100 0.163 0.000 1.182 230 Y CB -0.364 38.150 38.460 0.089 0.000 0.983 230 Y HN 0.508 nan 8.280 nan 0.000 0.524 231 E N -1.124 119.010 120.200 -0.110 0.000 2.085 231 E HA -0.263 4.083 4.350 -0.006 0.000 0.194 231 E C 1.869 178.314 176.600 -0.257 0.000 0.994 231 E CA 1.762 58.007 56.400 -0.259 0.000 0.801 231 E CB -0.407 29.139 29.700 -0.257 0.000 0.743 231 E HN 0.565 nan 8.360 nan 0.000 0.453 232 Y N 0.933 121.239 120.300 0.011 0.000 2.200 232 Y HA -0.157 4.389 4.550 -0.007 0.000 0.290 232 Y C 2.374 178.250 175.900 -0.039 0.000 1.137 232 Y CA 1.278 59.411 58.100 0.055 0.000 1.163 232 Y CB -0.332 38.238 38.460 0.184 0.000 0.988 232 Y HN 0.090 nan 8.280 nan 0.000 0.518 233 E N 0.350 120.593 120.200 0.071 0.000 2.058 233 E HA -0.266 4.080 4.350 -0.006 0.000 0.194 233 E C 2.374 178.848 176.600 -0.209 0.000 0.997 233 E CA 1.290 57.621 56.400 -0.115 0.000 0.801 233 E CB -0.236 29.437 29.700 -0.045 0.000 0.746 233 E HN 0.395 nan 8.360 nan 0.000 0.450 234 A N 0.740 123.294 122.820 -0.443 0.000 1.908 234 A HA -0.265 4.051 4.320 -0.006 0.000 0.218 234 A C 2.089 179.586 177.584 -0.144 0.000 1.181 234 A CA 1.829 53.651 52.037 -0.359 0.000 0.627 234 A CB -0.566 18.131 19.000 -0.504 0.000 0.818 234 A HN 0.392 nan 8.150 nan 0.000 0.445 235 Q N -0.679 119.072 119.800 -0.082 0.000 2.119 235 Q HA -0.029 4.307 4.340 -0.006 0.000 0.201 235 Q C 2.085 178.139 176.000 0.090 0.000 0.972 235 Q CA 1.203 57.017 55.803 0.020 0.000 0.847 235 Q CB -0.272 28.521 28.738 0.092 0.000 0.903 235 Q HN 0.676 nan 8.270 nan 0.000 0.433 236 L N 0.383 121.663 121.223 0.095 0.000 2.046 236 L HA -0.245 4.092 4.340 -0.006 0.000 0.208 236 L C 2.591 179.498 176.870 0.061 0.000 1.077 236 L CA 1.159 56.085 54.840 0.142 0.000 0.747 236 L CB -0.263 41.807 42.059 0.019 0.000 0.896 236 L HN 0.234 nan 8.230 nan 0.000 0.432 237 Q N 0.016 119.801 119.800 -0.026 0.000 2.119 237 Q HA -0.144 4.192 4.340 -0.006 0.000 0.201 237 Q C 2.100 178.058 176.000 -0.069 0.000 0.972 237 Q CA 1.965 57.733 55.803 -0.059 0.000 0.847 237 Q CB -0.151 28.551 28.738 -0.060 0.000 0.903 237 Q HN 0.439 nan 8.270 nan 0.000 0.433 238 A N 0.052 122.835 122.820 -0.063 0.000 1.898 238 A HA -0.063 4.253 4.320 -0.006 0.000 0.214 238 A C 1.714 179.217 177.584 -0.135 0.000 1.183 238 A CA 1.481 53.470 52.037 -0.080 0.000 0.622 238 A CB -0.222 18.738 19.000 -0.066 0.000 0.824 238 A HN 0.445 nan 8.150 nan 0.000 0.444 239 N N -1.912 116.674 118.700 -0.189 0.000 2.348 239 N HA 0.171 4.907 4.740 -0.006 0.000 0.183 239 N C -0.712 174.311 175.510 -0.813 0.000 1.094 239 N CA 0.470 53.222 53.050 -0.496 0.000 0.885 239 N CB 0.441 38.577 38.487 -0.585 0.000 1.065 239 N HN 0.384 nan 8.380 nan 0.000 0.472 240 F N 0.907 120.847 119.950 -0.017 0.000 2.566 240 F HA 0.376 4.899 4.527 -0.007 0.000 0.347 240 F C -1.719 174.047 175.800 -0.058 0.000 1.515 240 F CA -1.653 56.343 58.000 -0.007 0.000 1.103 240 F CB 1.498 40.498 39.000 0.001 0.000 1.385 240 F HN -0.145 nan 8.300 nan 0.000 0.560 241 P HA -0.174 nan 4.420 nan 0.000 0.222 241 P C 0.574 177.612 177.300 -0.437 0.000 1.147 241 P CA 1.622 64.558 63.100 -0.273 0.000 0.790 241 P CB 0.044 31.487 31.700 -0.428 0.000 0.780 242 Y N -0.113 120.225 120.300 0.063 0.000 2.607 242 Y HA 0.159 4.705 4.550 -0.007 0.000 0.266 242 Y C 1.416 177.348 175.900 0.053 0.000 1.178 242 Y CA -0.514 57.615 58.100 0.048 0.000 1.226 242 Y CB -0.311 38.173 38.460 0.040 0.000 1.144 242 Y HN -0.058 nan 8.280 nan 0.000 0.528 243 S N -0.713 115.073 115.700 0.145 0.000 2.592 243 S HA 0.046 4.512 4.470 -0.006 0.000 0.271 243 S C 1.292 175.911 174.600 0.031 0.000 1.326 243 S CA -0.550 57.708 58.200 0.096 0.000 1.024 243 S CB 1.651 64.898 63.200 0.079 0.000 0.921 243 S HN 0.534 nan 8.310 nan 0.000 0.527 244 E N 1.113 121.321 120.200 0.013 0.000 2.118 244 E HA -0.228 4.119 4.350 -0.006 0.000 0.195 244 E C 1.333 177.900 176.600 -0.055 0.000 0.992 244 E CA 1.547 57.940 56.400 -0.012 0.000 0.804 244 E CB -0.134 29.561 29.700 -0.008 0.000 0.741 244 E HN 0.833 nan 8.360 nan 0.000 0.458 245 E N 0.481 120.634 120.200 -0.079 0.000 2.077 245 E HA -0.186 4.160 4.350 -0.006 0.000 0.193 245 E C 1.923 178.412 176.600 -0.186 0.000 0.989 245 E CA 0.941 57.261 56.400 -0.134 0.000 0.800 245 E CB -0.252 29.358 29.700 -0.149 0.000 0.746 245 E HN 0.217 nan 8.360 nan 0.000 0.452 246 L N 0.741 121.885 121.223 -0.133 0.000 2.046 246 L HA -0.209 4.127 4.340 -0.006 0.000 0.208 246 L C 1.872 178.644 176.870 -0.164 0.000 1.077 246 L CA 1.761 56.509 54.840 -0.155 0.000 0.747 246 L CB -0.365 41.641 42.059 -0.088 0.000 0.896 246 L HN 0.051 nan 8.230 nan 0.000 0.432 247 Q N -0.721 119.014 119.800 -0.109 0.000 2.124 247 Q HA -0.166 4.170 4.340 -0.006 0.000 0.202 247 Q C 2.185 178.116 176.000 -0.114 0.000 0.977 247 Q CA 2.112 57.863 55.803 -0.086 0.000 0.850 247 Q CB -0.882 27.831 28.738 -0.041 0.000 0.901 247 Q HN 0.553 nan 8.270 nan 0.000 0.429 248 T N 0.844 115.308 114.554 -0.150 0.000 2.708 248 T HA -0.094 4.252 4.350 -0.006 0.000 0.266 248 T C 2.067 176.590 174.700 -0.294 0.000 1.037 248 T CA 1.386 63.385 62.100 -0.168 0.000 1.146 248 T CB -0.230 68.543 68.868 -0.158 0.000 0.865 248 T HN 0.048 nan 8.240 nan 0.000 0.435 249 V N 1.327 120.922 119.914 -0.533 0.000 2.358 249 V HA -0.074 4.042 4.120 -0.006 0.000 0.246 249 V C 2.423 178.345 176.094 -0.287 0.000 1.047 249 V CA 1.439 63.250 62.300 -0.815 0.000 1.035 249 V CB -0.568 30.628 31.823 -1.046 0.000 0.658 249 V HN 0.439 nan 8.190 nan 0.000 0.452 250 L N -0.101 121.014 121.223 -0.180 0.000 2.179 250 L HA 0.015 4.352 4.340 -0.006 0.000 0.208 250 L C 1.556 178.415 176.870 -0.018 0.000 1.096 250 L CA 1.187 55.989 54.840 -0.063 0.000 0.779 250 L CB -0.648 41.377 42.059 -0.057 0.000 0.922 250 L HN 0.550 nan 8.230 nan 0.000 0.443 251 T N 0.000 114.537 114.554 -0.028 0.000 3.816 251 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 251 T CA 0.000 62.101 62.100 0.002 0.000 1.349 251 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 251 T HN 0.000 nan 8.240 nan 0.000 0.658