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 1s3i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAVIGQSL FGQEVYCQLR KEGHEVVGVF TIPDKDGKAD PDGLEAEKDG DATA SEQUENCE VPVFKFPRWR ARGQALPEVV AKYQALGAEL NVLPFCSQFI PMEVINAPRH DATA SEQUENCE GSIIYHPSLL PRHRGASAIN WTLIHGDKKG GFTIFWADDG LDTGDLLLQK DATA SEQUENCE ECEVLPDDTV STLYNRFLFP EGIKGMVQAV RLIAEGTAPR CPQSEEGATY DATA SEQUENCE EGIQKKETAK INWDQPAEAI HNWIRGNDKV PGAWTEACGQ KLTFFNSTLN DATA SEQUENCE TSGLSTQGEA LPIPGAHRPG VVTKAGLILF GNDDRMLLVK NIQLEDGKMM DATA SEQUENCE PASQFFK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.403 55.300 0.172 0.000 0.988 1 M CB 0.000 32.659 32.600 0.099 0.000 1.302 2 K N 3.691 124.147 120.400 0.093 0.000 2.316 2 K HA 0.561 4.881 4.320 -0.001 0.000 0.289 2 K C -0.977 175.666 176.600 0.072 0.000 1.070 2 K CA -0.097 56.236 56.287 0.076 0.000 0.928 2 K CB 0.684 33.221 32.500 0.061 0.000 1.039 2 K HN 0.405 nan 8.250 nan 0.000 0.480 3 I N 2.104 122.718 120.570 0.073 0.000 2.465 3 I HA 0.314 4.484 4.170 -0.001 0.000 0.291 3 I C -0.120 176.079 176.117 0.136 0.000 1.014 3 I CA -0.895 60.450 61.300 0.075 0.000 1.093 3 I CB 1.780 39.792 38.000 0.020 0.000 1.267 3 I HN 0.543 nan 8.210 nan 0.000 0.431 4 A N 6.413 129.342 122.820 0.181 0.000 2.276 4 A HA 0.684 5.004 4.320 -0.001 0.000 0.316 4 A C -0.460 177.286 177.584 0.269 0.000 1.229 4 A CA -0.467 51.748 52.037 0.296 0.000 0.851 4 A CB 0.975 20.221 19.000 0.410 0.000 1.165 4 A HN 0.456 nan 8.150 nan 0.000 0.513 5 V N 4.118 124.219 119.914 0.311 0.000 2.370 5 V HA 0.358 4.477 4.120 -0.001 0.000 0.283 5 V C -0.297 175.981 176.094 0.306 0.000 1.023 5 V CA -0.040 62.411 62.300 0.253 0.000 0.857 5 V CB 0.921 32.896 31.823 0.254 0.000 0.985 5 V HN 0.708 nan 8.190 nan 0.000 0.443 6 I N 4.756 125.459 120.570 0.222 0.000 2.390 6 I HA 0.799 4.968 4.170 -0.001 0.000 0.283 6 I C 0.584 176.779 176.117 0.131 0.000 1.016 6 I CA 0.108 61.538 61.300 0.217 0.000 1.151 6 I CB 1.471 39.524 38.000 0.087 0.000 1.293 6 I HN 0.794 nan 8.210 nan 0.000 0.458 7 G N 3.798 112.682 108.800 0.139 0.000 2.506 7 G HA2 0.556 4.515 3.960 -0.001 0.000 0.292 7 G HA3 0.556 4.515 3.960 -0.001 0.000 0.292 7 G C -1.355 173.584 174.900 0.065 0.000 1.425 7 G CA -0.313 44.836 45.100 0.081 0.000 0.788 7 G HN 0.422 nan 8.290 nan 0.000 0.490 8 Q N -1.983 117.823 119.800 0.011 0.000 0.884 8 Q HA -0.206 4.133 4.340 -0.001 0.000 0.281 8 Q C 1.035 177.099 176.000 0.107 0.000 1.061 8 Q CA 0.871 56.656 55.803 -0.031 0.000 0.612 8 Q CB -2.156 26.375 28.738 -0.345 0.000 4.716 8 Q HN 1.723 nan 8.270 nan 0.000 0.383 9 S N -0.105 115.755 115.700 0.266 0.000 2.477 9 S HA 0.412 4.882 4.470 -0.001 0.000 0.261 9 S C 1.384 176.146 174.600 0.270 0.000 1.197 9 S CA 0.141 58.528 58.200 0.312 0.000 1.015 9 S CB 0.036 63.550 63.200 0.524 0.000 1.077 9 S HN 0.512 nan 8.310 nan 0.000 0.505 10 L N -0.102 121.292 121.223 0.284 0.000 2.042 10 L HA -0.007 4.333 4.340 -0.001 0.000 0.210 10 L C 2.347 179.443 176.870 0.376 0.000 1.076 10 L CA 1.660 56.666 54.840 0.277 0.000 0.749 10 L CB -0.684 41.523 42.059 0.247 0.000 0.893 10 L HN 0.721 nan 8.230 nan 0.000 0.432 11 F N 0.045 120.211 119.950 0.360 0.000 2.065 11 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 11 F C 2.263 178.070 175.800 0.012 0.000 1.112 11 F CA 1.939 60.028 58.000 0.149 0.000 1.212 11 F CB -0.981 38.095 39.000 0.126 0.000 0.975 11 F HN 0.101 nan 8.300 nan 0.000 0.476 12 G N -0.629 108.337 108.800 0.277 0.000 2.469 12 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.219 12 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.219 12 G C 1.553 176.483 174.900 0.050 0.000 1.150 12 G CA 0.921 46.106 45.100 0.141 0.000 0.763 12 G HN 0.513 nan 8.290 nan 0.000 0.561 13 Q N -0.096 119.744 119.800 0.066 0.000 2.020 13 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 13 Q C 2.465 178.503 176.000 0.063 0.000 0.982 13 Q CA 1.844 57.680 55.803 0.055 0.000 0.838 13 Q CB -0.176 28.593 28.738 0.052 0.000 0.899 13 Q HN 0.495 nan 8.270 nan 0.000 0.423 14 E N -0.377 119.799 120.200 -0.040 0.000 2.077 14 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 14 E C 2.005 178.467 176.600 -0.229 0.000 0.989 14 E CA 1.391 57.707 56.400 -0.139 0.000 0.800 14 E CB -0.076 29.465 29.700 -0.266 0.000 0.746 14 E HN 0.196 nan 8.360 nan 0.000 0.452 15 V N 0.420 120.117 119.914 -0.363 0.000 2.252 15 V HA -0.312 3.807 4.120 -0.001 0.000 0.249 15 V C 2.050 178.072 176.094 -0.120 0.000 1.056 15 V CA 2.256 64.358 62.300 -0.331 0.000 1.022 15 V CB -0.678 30.903 31.823 -0.403 0.000 0.641 15 V HN 0.436 nan 8.190 nan 0.000 0.445 16 Y N 0.153 120.373 120.300 -0.134 0.000 2.114 16 Y HA -0.334 4.216 4.550 -0.001 0.000 0.282 16 Y C 2.573 178.440 175.900 -0.054 0.000 1.165 16 Y CA 2.120 60.183 58.100 -0.062 0.000 1.148 16 Y CB -0.785 37.658 38.460 -0.028 0.000 0.972 16 Y HN 0.256 nan 8.280 nan 0.000 0.504 17 C N 0.693 119.983 119.300 -0.016 0.000 2.432 17 C HA -0.185 4.275 4.460 -0.001 0.000 0.277 17 C C 2.721 177.608 174.990 -0.171 0.000 1.249 17 C CA 1.303 60.256 59.018 -0.109 0.000 1.725 17 C CB -1.027 26.732 27.740 0.031 0.000 2.028 17 C HN 0.633 nan 8.230 nan 0.000 0.477 18 Q N 0.281 119.993 119.800 -0.146 0.000 2.124 18 Q HA -0.060 4.279 4.340 -0.001 0.000 0.202 18 Q C 2.227 178.161 176.000 -0.111 0.000 0.977 18 Q CA 1.287 57.008 55.803 -0.136 0.000 0.850 18 Q CB -0.427 28.217 28.738 -0.158 0.000 0.901 18 Q HN 0.693 nan 8.270 nan 0.000 0.429 19 L N -0.272 120.884 121.223 -0.111 0.000 2.083 19 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 19 L C 2.629 179.473 176.870 -0.043 0.000 1.083 19 L CA 1.064 55.906 54.840 0.003 0.000 0.752 19 L CB -0.328 41.707 42.059 -0.041 0.000 0.899 19 L HN 0.158 nan 8.230 nan 0.000 0.433 20 R N 0.127 120.501 120.500 -0.211 0.000 2.066 20 R HA -0.142 4.198 4.340 -0.001 0.000 0.232 20 R C 2.319 178.526 176.300 -0.155 0.000 1.131 20 R CA 1.258 57.226 56.100 -0.221 0.000 0.955 20 R CB -0.057 30.029 30.300 -0.356 0.000 0.851 20 R HN 0.168 nan 8.270 nan 0.000 0.432 21 K N 0.290 120.605 120.400 -0.140 0.000 2.360 21 K HA -0.111 4.208 4.320 -0.001 0.000 0.201 21 K C 1.071 177.598 176.600 -0.122 0.000 1.046 21 K CA 0.860 57.080 56.287 -0.112 0.000 0.945 21 K CB 0.229 32.673 32.500 -0.094 0.000 0.750 21 K HN 0.210 nan 8.250 nan 0.000 0.464 22 E N -0.828 119.284 120.200 -0.147 0.000 2.479 22 E HA 0.007 4.357 4.350 -0.001 0.000 0.193 22 E C 0.917 177.295 176.600 -0.370 0.000 1.049 22 E CA 0.505 56.776 56.400 -0.215 0.000 0.870 22 E CB 0.839 30.440 29.700 -0.164 0.000 0.944 22 E HN 0.495 nan 8.360 nan 0.000 0.492 23 G N 1.794 110.423 108.800 -0.285 0.000 2.175 23 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.244 23 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.244 23 G C 0.239 174.989 174.900 -0.250 0.000 0.982 23 G CA -0.106 44.843 45.100 -0.250 0.000 0.641 23 G HN 0.311 nan 8.290 nan 0.000 0.527 24 H N 0.776 119.808 119.070 -0.064 0.000 2.790 24 H HA 0.351 4.907 4.556 -0.000 0.000 0.358 24 H C 0.463 175.757 175.328 -0.056 0.000 1.103 24 H CA 0.414 56.431 56.048 -0.052 0.000 1.426 24 H CB 0.914 30.641 29.762 -0.057 0.000 1.424 24 H HN 0.480 nan 8.280 nan 0.000 0.599 25 E N 2.376 122.638 120.200 0.104 0.000 2.044 25 E HA 0.187 4.536 4.350 -0.001 0.000 0.282 25 E C -0.772 175.865 176.600 0.062 0.000 1.031 25 E CA -0.580 55.853 56.400 0.054 0.000 0.824 25 E CB 0.427 30.157 29.700 0.050 0.000 1.076 25 E HN 0.259 nan 8.360 nan 0.000 0.395 26 V N 6.253 126.189 119.914 0.036 0.000 2.377 26 V HA -0.060 4.060 4.120 -0.001 0.000 0.254 26 V C 1.188 177.358 176.094 0.127 0.000 1.060 26 V CA 0.182 62.535 62.300 0.088 0.000 1.068 26 V CB 0.736 32.612 31.823 0.088 0.000 1.113 26 V HN 0.649 nan 8.190 nan 0.000 0.484 27 V N 4.577 124.568 119.914 0.129 0.000 2.951 27 V HA 0.352 4.472 4.120 -0.001 0.000 0.255 27 V C 1.069 177.259 176.094 0.161 0.000 1.088 27 V CA 1.665 64.036 62.300 0.119 0.000 1.109 27 V CB 0.153 32.031 31.823 0.093 0.000 0.724 27 V HN 0.946 nan 8.190 nan 0.000 0.471 28 G N -1.590 107.342 108.800 0.219 0.000 2.616 28 G HA2 0.497 4.457 3.960 -0.001 0.000 0.294 28 G HA3 0.497 4.457 3.960 -0.001 0.000 0.294 28 G C -2.023 173.034 174.900 0.261 0.000 1.489 28 G CA -0.299 44.949 45.100 0.246 0.000 0.836 28 G HN -0.041 nan 8.290 nan 0.000 0.527 29 V N 0.930 120.898 119.914 0.089 0.000 2.487 29 V HA 0.617 4.737 4.120 -0.001 0.000 0.298 29 V C -1.132 174.926 176.094 -0.060 0.000 1.028 29 V CA -0.656 61.703 62.300 0.098 0.000 0.860 29 V CB 1.423 33.230 31.823 -0.028 0.000 0.991 29 V HN 0.576 nan 8.190 nan 0.000 0.427 30 F N 2.867 122.954 119.950 0.229 0.000 2.375 30 F HA 0.671 5.198 4.527 -0.001 0.000 0.361 30 F C 0.536 176.449 175.800 0.189 0.000 1.117 30 F CA -0.122 58.027 58.000 0.248 0.000 1.037 30 F CB 1.950 41.219 39.000 0.447 0.000 1.192 30 F HN 0.476 nan 8.300 nan 0.000 0.452 31 T N 3.720 118.387 114.554 0.188 0.000 2.773 31 T HA 0.689 5.039 4.350 -0.001 0.000 0.278 31 T C -0.366 174.399 174.700 0.110 0.000 1.011 31 T CA -0.722 61.451 62.100 0.122 0.000 1.014 31 T CB 0.983 69.864 68.868 0.021 0.000 1.293 31 T HN 0.435 nan 8.240 nan 0.000 0.554 32 I N 1.144 121.756 120.570 0.070 0.000 2.662 32 I HA 0.563 4.733 4.170 -0.001 0.000 0.291 32 I C -2.325 173.807 176.117 0.025 0.000 1.046 32 I CA -2.339 59.001 61.300 0.067 0.000 1.361 32 I CB 0.628 38.656 38.000 0.045 0.000 1.429 32 I HN 0.347 nan 8.210 nan 0.000 0.558 33 P HA 0.042 nan 4.420 nan 0.000 0.268 33 P C -1.013 176.287 177.300 0.001 0.000 1.208 33 P CA 0.012 63.117 63.100 0.008 0.000 0.777 33 P CB 0.255 31.971 31.700 0.026 0.000 0.875 34 D N 1.150 121.542 120.400 -0.012 0.000 2.533 34 D HA 0.067 4.707 4.640 -0.001 0.000 0.236 34 D C 0.410 176.710 176.300 0.000 0.000 1.137 34 D CA 0.930 54.923 54.000 -0.011 0.000 0.867 34 D CB 0.161 40.949 40.800 -0.020 0.000 1.170 34 D HN 0.235 nan 8.370 nan 0.000 0.474 35 K N 1.038 121.440 120.400 0.003 0.000 2.259 35 K HA 0.219 4.539 4.320 -0.001 0.000 0.252 35 K C -0.729 175.873 176.600 0.004 0.000 0.936 35 K CA -0.626 55.666 56.287 0.007 0.000 0.810 35 K CB 1.081 33.589 32.500 0.013 0.000 1.143 35 K HN 0.148 nan 8.250 nan 0.000 0.427 36 D N 2.568 122.971 120.400 0.004 0.000 2.811 36 D HA -0.183 4.457 4.640 -0.001 0.000 0.231 36 D C 0.485 176.784 176.300 -0.002 0.000 1.157 36 D CA 1.873 55.873 54.000 0.001 0.000 0.716 36 D CB -1.321 39.480 40.800 0.002 0.000 1.077 36 D HN 0.978 nan 8.370 nan 0.000 0.428 37 G N -0.678 108.120 108.800 -0.004 0.000 2.203 37 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.263 37 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.263 37 G C 0.245 175.139 174.900 -0.010 0.000 1.012 37 G CA 0.861 45.956 45.100 -0.009 0.000 0.749 37 G HN 0.501 nan 8.290 nan 0.000 0.512 38 K N 0.154 120.549 120.400 -0.008 0.000 2.206 38 K HA 0.699 5.019 4.320 -0.001 0.000 0.264 38 K C 0.368 176.961 176.600 -0.011 0.000 0.967 38 K CA -0.002 56.280 56.287 -0.008 0.000 0.844 38 K CB 1.663 34.162 32.500 -0.002 0.000 1.099 38 K HN 0.410 nan 8.250 nan 0.000 0.441 39 A N 2.558 125.368 122.820 -0.017 0.000 2.309 39 A HA 0.165 4.484 4.320 -0.001 0.000 0.298 39 A C -0.661 176.912 177.584 -0.018 0.000 1.165 39 A CA -0.539 51.483 52.037 -0.025 0.000 0.821 39 A CB 0.486 19.464 19.000 -0.037 0.000 1.102 39 A HN 0.859 nan 8.150 nan 0.000 0.500 40 D N 3.060 123.448 120.400 -0.019 0.000 2.425 40 D HA 0.203 4.843 4.640 -0.001 0.000 0.247 40 D C -1.102 175.186 176.300 -0.019 0.000 1.147 40 D CA -1.078 52.918 54.000 -0.007 0.000 0.879 40 D CB 0.948 41.745 40.800 -0.005 0.000 1.179 40 D HN 0.234 nan 8.370 nan 0.000 0.456 41 P HA -0.160 nan 4.420 nan 0.000 0.218 41 P C 0.754 178.027 177.300 -0.044 0.000 1.148 41 P CA 0.923 64.018 63.100 -0.008 0.000 0.822 41 P CB 0.214 31.930 31.700 0.027 0.000 0.784 42 D N 0.200 120.573 120.400 -0.045 0.000 2.117 42 D HA -0.106 4.534 4.640 -0.001 0.000 0.198 42 D C 2.340 178.511 176.300 -0.214 0.000 0.982 42 D CA 1.787 55.714 54.000 -0.122 0.000 0.828 42 D CB -0.981 39.787 40.800 -0.053 0.000 0.967 42 D HN 0.058 nan 8.370 nan 0.000 0.464 43 G N 0.913 109.628 108.800 -0.142 0.000 2.433 43 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 43 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 43 G C 1.755 176.553 174.900 -0.171 0.000 1.186 43 G CA 0.624 45.628 45.100 -0.161 0.000 0.779 43 G HN 0.364 nan 8.290 nan 0.000 0.543 44 L N 0.025 121.174 121.223 -0.124 0.000 2.013 44 L HA -0.119 4.220 4.340 -0.001 0.000 0.212 44 L C 2.985 179.785 176.870 -0.116 0.000 1.073 44 L CA 1.771 56.550 54.840 -0.102 0.000 0.753 44 L CB -0.296 41.723 42.059 -0.066 0.000 0.890 44 L HN 0.253 nan 8.230 nan 0.000 0.432 45 E N -0.194 119.920 120.200 -0.144 0.000 2.038 45 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 45 E C 2.090 178.588 176.600 -0.170 0.000 1.000 45 E CA 1.496 57.816 56.400 -0.134 0.000 0.803 45 E CB -0.149 29.466 29.700 -0.141 0.000 0.750 45 E HN 0.574 nan 8.360 nan 0.000 0.448 46 A N 1.348 123.943 122.820 -0.374 0.000 1.933 46 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 46 A C 2.007 179.516 177.584 -0.126 0.000 1.175 46 A CA 1.395 53.253 52.037 -0.299 0.000 0.628 46 A CB -0.390 18.344 19.000 -0.443 0.000 0.814 46 A HN 0.215 nan 8.150 nan 0.000 0.444 47 E N 0.071 120.182 120.200 -0.148 0.000 2.051 47 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 47 E C 2.018 178.574 176.600 -0.074 0.000 0.991 47 E CA 1.387 57.716 56.400 -0.118 0.000 0.799 47 E CB -0.223 29.401 29.700 -0.127 0.000 0.748 47 E HN 0.601 nan 8.360 nan 0.000 0.449 48 K N 0.731 121.096 120.400 -0.059 0.000 2.074 48 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 48 K C 1.626 178.222 176.600 -0.008 0.000 1.048 48 K CA 1.481 57.750 56.287 -0.030 0.000 0.926 48 K CB -0.113 32.374 32.500 -0.021 0.000 0.713 48 K HN 0.099 nan 8.250 nan 0.000 0.444 49 D N -0.695 119.717 120.400 0.019 0.000 2.371 49 D HA -0.026 4.613 4.640 -0.001 0.000 0.221 49 D C 1.097 177.412 176.300 0.025 0.000 0.986 49 D CA 1.088 55.117 54.000 0.048 0.000 0.899 49 D CB 0.200 41.083 40.800 0.137 0.000 0.902 49 D HN 0.469 nan 8.370 nan 0.000 0.530 50 G N 0.367 109.163 108.800 -0.007 0.000 2.136 50 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.242 50 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.242 50 G C 0.334 175.220 174.900 -0.022 0.000 0.989 50 G CA 0.205 45.290 45.100 -0.024 0.000 0.682 50 G HN 0.296 nan 8.290 nan 0.000 0.522 51 V N 1.318 121.228 119.914 -0.006 0.000 2.649 51 V HA 0.390 4.510 4.120 -0.001 0.000 0.292 51 V C -1.331 174.714 176.094 -0.082 0.000 1.055 51 V CA -1.350 60.954 62.300 0.008 0.000 1.023 51 V CB 1.311 33.198 31.823 0.107 0.000 0.992 51 V HN 0.139 nan 8.190 nan 0.000 0.480 52 P HA 0.111 nan 4.420 nan 0.000 0.263 52 P C -0.815 176.248 177.300 -0.396 0.000 1.195 52 P CA 0.323 63.270 63.100 -0.256 0.000 0.762 52 P CB 0.341 31.992 31.700 -0.082 0.000 0.799 53 V N 5.306 124.831 119.914 -0.648 0.000 2.604 53 V HA 0.510 4.630 4.120 -0.001 0.000 0.305 53 V C -0.357 175.140 176.094 -0.995 0.000 1.043 53 V CA -0.365 61.570 62.300 -0.607 0.000 0.888 53 V CB 1.251 32.850 31.823 -0.373 0.000 0.995 53 V HN 0.305 nan 8.190 nan 0.000 0.429 54 F N 2.627 122.185 119.950 -0.653 0.000 2.540 54 F HA 0.594 5.120 4.527 -0.001 0.000 0.317 54 F C 0.413 175.813 175.800 -0.666 0.000 1.104 54 F CA -0.863 56.642 58.000 -0.826 0.000 0.913 54 F CB 2.148 40.346 39.000 -1.336 0.000 1.170 54 F HN 0.261 nan 8.300 nan 0.000 0.450 55 K N 3.755 123.895 120.400 -0.434 0.000 3.022 55 K HA 0.309 4.629 4.320 -0.001 0.000 0.178 55 K C -1.174 175.346 176.600 -0.133 0.000 1.089 55 K CA -0.268 55.891 56.287 -0.214 0.000 0.916 55 K CB 0.525 32.945 32.500 -0.133 0.000 1.159 55 K HN 0.491 nan 8.250 nan 0.000 0.592 56 F N 1.600 121.539 119.950 -0.019 0.000 2.541 56 F HA 0.043 4.569 4.527 -0.000 0.000 0.378 56 F C -0.988 174.775 175.800 -0.061 0.000 1.068 56 F CA -1.858 56.058 58.000 -0.139 0.000 1.199 56 F CB 0.464 39.164 39.000 -0.499 0.000 1.091 56 F HN 0.197 nan 8.300 nan 0.000 0.555 57 P HA -0.074 nan 4.420 nan 0.000 0.216 57 P C -0.019 177.362 177.300 0.135 0.000 1.153 57 P CA 1.250 64.423 63.100 0.121 0.000 0.848 57 P CB 0.313 32.063 31.700 0.085 0.000 0.787 58 R N -3.348 117.206 120.500 0.090 0.000 2.808 58 R HA 0.358 4.698 4.340 -0.001 0.000 0.272 58 R C -0.565 175.720 176.300 -0.026 0.000 0.995 58 R CA -0.521 55.646 56.100 0.111 0.000 0.917 58 R CB 0.819 31.169 30.300 0.083 0.000 1.217 58 R HN -0.109 nan 8.270 nan 0.000 0.471 59 W N 1.041 122.345 121.300 0.007 0.000 2.808 59 W HA 0.254 4.913 4.660 -0.001 0.000 0.266 59 W C 0.175 176.641 176.519 -0.089 0.000 1.247 59 W CA 0.088 57.391 57.345 -0.070 0.000 1.440 59 W CB 0.600 30.041 29.460 -0.032 0.000 1.040 59 W HN 0.214 nan 8.180 nan 0.000 0.606 60 R N 0.156 120.754 120.500 0.162 0.000 2.795 60 R HA 0.849 5.189 4.340 -0.001 0.000 0.275 60 R C -1.027 175.301 176.300 0.047 0.000 0.981 60 R CA -0.985 55.167 56.100 0.086 0.000 0.917 60 R CB 1.554 31.914 30.300 0.100 0.000 1.202 60 R HN -0.197 nan 8.270 nan 0.000 0.469 61 A N 1.607 124.441 122.820 0.024 0.000 2.356 61 A HA 0.509 4.829 4.320 -0.001 0.000 0.310 61 A C -0.199 177.396 177.584 0.018 0.000 1.075 61 A CA -0.977 51.071 52.037 0.018 0.000 0.746 61 A CB 0.817 19.820 19.000 0.004 0.000 1.221 61 A HN 0.867 nan 8.150 nan 0.000 0.443 62 R N 1.486 121.998 120.500 0.019 0.000 3.416 62 R HA -0.235 4.104 4.340 -0.001 0.000 0.263 62 R C 1.131 177.441 176.300 0.016 0.000 1.053 62 R CA 1.093 57.202 56.100 0.015 0.000 0.705 62 R CB -2.093 28.213 30.300 0.010 0.000 1.124 62 R HN 2.490 nan 8.270 nan 0.000 0.444 63 G N -1.048 107.766 108.800 0.023 0.000 2.212 63 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.266 63 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.266 63 G C 0.060 174.978 174.900 0.029 0.000 0.978 63 G CA 0.916 46.030 45.100 0.024 0.000 0.632 63 G HN 0.473 nan 8.290 nan 0.000 0.537 64 Q N 0.009 119.825 119.800 0.027 0.000 2.387 64 Q HA 0.797 5.137 4.340 -0.001 0.000 0.273 64 Q C 0.252 176.269 176.000 0.027 0.000 1.089 64 Q CA 0.192 56.011 55.803 0.026 0.000 0.824 64 Q CB 1.599 30.346 28.738 0.015 0.000 1.367 64 Q HN 1.107 nan 8.270 nan 0.000 0.443 65 A N 2.785 125.622 122.820 0.028 0.000 2.498 65 A HA 0.268 4.588 4.320 -0.001 0.000 0.239 65 A C -0.515 177.061 177.584 -0.013 0.000 1.068 65 A CA -0.130 51.924 52.037 0.028 0.000 0.766 65 A CB -0.188 18.829 19.000 0.027 0.000 1.003 65 A HN 0.765 nan 8.150 nan 0.000 0.497 66 L N 3.957 125.148 121.223 -0.054 0.000 2.462 66 L HA 0.100 4.440 4.340 -0.001 0.000 0.272 66 L C -1.298 175.509 176.870 -0.105 0.000 1.166 66 L CA -1.304 53.476 54.840 -0.101 0.000 0.880 66 L CB 0.760 42.707 42.059 -0.186 0.000 1.142 66 L HN 0.584 nan 8.230 nan 0.000 0.473 67 P HA -0.228 nan 4.420 nan 0.000 0.216 67 P C 1.331 178.592 177.300 -0.065 0.000 1.150 67 P CA 1.053 64.124 63.100 -0.048 0.000 0.843 67 P CB 0.206 31.889 31.700 -0.028 0.000 0.787 68 E N -0.004 120.137 120.200 -0.097 0.000 2.038 68 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 68 E C 1.862 178.361 176.600 -0.169 0.000 1.000 68 E CA 2.087 58.426 56.400 -0.101 0.000 0.803 68 E CB -0.412 29.223 29.700 -0.108 0.000 0.750 68 E HN 0.145 nan 8.360 nan 0.000 0.448 69 V N -0.823 118.858 119.914 -0.389 0.000 2.548 69 V HA -0.122 3.998 4.120 -0.001 0.000 0.249 69 V C 2.265 178.238 176.094 -0.202 0.000 1.055 69 V CA 1.427 63.343 62.300 -0.641 0.000 1.065 69 V CB -0.187 30.788 31.823 -1.413 0.000 0.681 69 V HN 0.128 nan 8.190 nan 0.000 0.462 70 V N 1.153 121.006 119.914 -0.101 0.000 2.379 70 V HA -0.077 4.043 4.120 -0.001 0.000 0.245 70 V C 3.137 179.279 176.094 0.081 0.000 1.044 70 V CA 2.002 64.318 62.300 0.028 0.000 1.036 70 V CB -1.267 30.564 31.823 0.013 0.000 0.664 70 V HN 0.672 nan 8.190 nan 0.000 0.453 71 A N 0.204 123.044 122.820 0.035 0.000 1.858 71 A HA -0.250 4.069 4.320 -0.001 0.000 0.216 71 A C 2.285 179.911 177.584 0.071 0.000 1.190 71 A CA 2.129 54.196 52.037 0.049 0.000 0.617 71 A CB -0.495 18.525 19.000 0.033 0.000 0.827 71 A HN 0.517 nan 8.150 nan 0.000 0.443 72 K N -1.729 118.721 120.400 0.083 0.000 2.063 72 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 72 K C 1.978 178.607 176.600 0.049 0.000 1.048 72 K CA 1.817 58.162 56.287 0.096 0.000 0.928 72 K CB -0.398 32.196 32.500 0.158 0.000 0.713 72 K HN 0.659 nan 8.250 nan 0.000 0.442 73 Y N 1.574 121.872 120.300 -0.004 0.000 2.200 73 Y HA -0.257 4.293 4.550 -0.001 0.000 0.290 73 Y C 2.430 178.354 175.900 0.039 0.000 1.137 73 Y CA 1.467 59.579 58.100 0.021 0.000 1.163 73 Y CB -0.087 38.292 38.460 -0.136 0.000 0.988 73 Y HN -0.004 nan 8.280 nan 0.000 0.518 74 Q N 0.710 120.514 119.800 0.007 0.000 2.135 74 Q HA -0.143 4.196 4.340 -0.001 0.000 0.204 74 Q C 2.214 178.148 176.000 -0.110 0.000 0.981 74 Q CA 1.815 57.586 55.803 -0.053 0.000 0.856 74 Q CB -0.603 28.174 28.738 0.066 0.000 0.902 74 Q HN 0.586 nan 8.270 nan 0.000 0.425 75 A N -0.579 122.210 122.820 -0.052 0.000 2.168 75 A HA -0.033 4.287 4.320 -0.001 0.000 0.215 75 A C 1.740 179.309 177.584 -0.027 0.000 1.152 75 A CA 0.618 52.646 52.037 -0.014 0.000 0.716 75 A CB -0.449 18.574 19.000 0.038 0.000 0.794 75 A HN 0.421 nan 8.150 nan 0.000 0.465 76 L N -1.268 119.902 121.223 -0.087 0.000 2.240 76 L HA 0.093 4.433 4.340 -0.001 0.000 0.211 76 L C 1.725 178.560 176.870 -0.058 0.000 1.106 76 L CA 0.641 55.452 54.840 -0.048 0.000 0.793 76 L CB -0.625 41.407 42.059 -0.044 0.000 0.927 76 L HN 0.548 nan 8.230 nan 0.000 0.446 77 G N 0.928 109.663 108.800 -0.108 0.000 2.246 77 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.273 77 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.273 77 G C 0.342 175.215 174.900 -0.045 0.000 1.055 77 G CA 0.088 45.150 45.100 -0.063 0.000 0.851 77 G HN 0.532 nan 8.290 nan 0.000 0.500 78 A N -0.034 122.732 122.820 -0.090 0.000 2.511 78 A HA 0.548 4.868 4.320 -0.001 0.000 0.242 78 A C 1.313 178.921 177.584 0.040 0.000 1.069 78 A CA 0.874 52.907 52.037 -0.007 0.000 0.763 78 A CB 0.270 19.273 19.000 0.004 0.000 1.001 78 A HN 0.910 nan 8.150 nan 0.000 0.498 79 E N 2.280 122.526 120.200 0.076 0.000 2.460 79 E HA 0.252 4.601 4.350 -0.001 0.000 0.200 79 E C -0.070 176.635 176.600 0.175 0.000 1.011 79 E CA -0.049 56.410 56.400 0.098 0.000 0.912 79 E CB 0.339 30.102 29.700 0.105 0.000 0.953 79 E HN 0.499 nan 8.360 nan 0.000 0.494 80 L N 1.756 123.071 121.223 0.153 0.000 2.455 80 L HA 0.398 4.738 4.340 -0.001 0.000 0.264 80 L C -1.746 175.193 176.870 0.115 0.000 0.968 80 L CA -0.762 54.165 54.840 0.145 0.000 0.827 80 L CB 2.320 44.429 42.059 0.084 0.000 1.317 80 L HN -0.065 nan 8.230 nan 0.000 0.407 81 N N 2.812 121.573 118.700 0.102 0.000 2.438 81 N HA 0.406 5.146 4.740 -0.001 0.000 0.282 81 N C -0.812 174.704 175.510 0.010 0.000 1.037 81 N CA -0.276 52.819 53.050 0.075 0.000 0.942 81 N CB 2.450 40.953 38.487 0.026 0.000 1.136 81 N HN 0.226 nan 8.380 nan 0.000 0.481 82 V N 3.311 123.240 119.914 0.024 0.000 2.357 82 V HA 0.352 4.472 4.120 -0.001 0.000 0.284 82 V C -0.430 175.676 176.094 0.019 0.000 1.018 82 V CA -0.663 61.633 62.300 -0.008 0.000 0.841 82 V CB 1.100 32.913 31.823 -0.015 0.000 0.991 82 V HN 0.400 nan 8.190 nan 0.000 0.437 83 L N 8.798 130.014 121.223 -0.011 0.000 2.387 83 L HA 0.435 4.774 4.340 -0.001 0.000 0.259 83 L C -1.484 175.458 176.870 0.121 0.000 1.050 83 L CA -1.159 53.694 54.840 0.021 0.000 0.922 83 L CB 1.441 43.458 42.059 -0.070 0.000 1.280 83 L HN 0.379 nan 8.230 nan 0.000 0.449 84 P HA -0.044 nan 4.420 nan 0.000 0.222 84 P C -0.022 177.595 177.300 0.528 0.000 1.153 84 P CA 0.794 64.133 63.100 0.399 0.000 0.798 84 P CB 0.417 32.336 31.700 0.364 0.000 0.796 85 F N -0.833 119.238 119.950 0.200 0.000 3.675 85 F HA 0.208 4.734 4.527 -0.001 0.000 0.354 85 F C -1.634 174.239 175.800 0.121 0.000 0.954 85 F CA -1.315 56.779 58.000 0.156 0.000 1.599 85 F CB -0.210 38.879 39.000 0.149 0.000 1.991 85 F HN -0.190 nan 8.300 nan 0.000 0.862 86 C N 5.439 124.699 119.300 -0.067 0.000 3.158 86 C HA 0.377 4.837 4.460 -0.001 0.000 0.228 86 C C 1.692 176.608 174.990 -0.123 0.000 2.110 86 C CA 0.537 59.432 59.018 -0.205 0.000 1.407 86 C CB -1.724 25.965 27.740 -0.085 0.000 2.635 86 C HN 1.292 nan 8.230 nan 0.000 0.509 87 S N 0.485 116.128 115.700 -0.095 0.000 2.479 87 S HA -0.345 4.125 4.470 -0.001 0.000 0.354 87 S C 0.178 174.829 174.600 0.085 0.000 1.282 87 S CA 2.114 60.340 58.200 0.043 0.000 1.102 87 S CB -1.418 61.776 63.200 -0.010 0.000 0.963 87 S HN 1.053 nan 8.310 nan 0.000 0.717 88 Q N -1.122 118.708 119.800 0.049 0.000 2.496 88 Q HA 0.748 5.087 4.340 -0.001 0.000 0.286 88 Q C -1.026 175.013 176.000 0.065 0.000 1.103 88 Q CA -1.273 54.583 55.803 0.089 0.000 0.813 88 Q CB 0.658 29.442 28.738 0.077 0.000 1.444 88 Q HN 0.109 nan 8.270 nan 0.000 0.443 89 F N 1.976 121.871 119.950 -0.091 0.000 2.375 89 F HA 0.322 4.848 4.527 -0.000 0.000 0.362 89 F C -0.269 175.365 175.800 -0.277 0.000 1.129 89 F CA -0.960 56.957 58.000 -0.138 0.000 1.154 89 F CB 0.606 39.565 39.000 -0.069 0.000 1.205 89 F HN 0.458 nan 8.300 nan 0.000 0.513 90 I N 7.106 127.314 120.570 -0.602 0.000 2.692 90 I HA 0.084 4.253 4.170 -0.001 0.000 0.284 90 I C -1.948 173.871 176.117 -0.496 0.000 1.159 90 I CA -2.585 58.208 61.300 -0.844 0.000 1.423 90 I CB 0.032 37.447 38.000 -0.976 0.000 1.380 90 I HN 0.344 nan 8.210 nan 0.000 0.580 91 P HA 0.117 nan 4.420 nan 0.000 0.268 91 P C 0.829 178.022 177.300 -0.179 0.000 1.205 91 P CA -0.211 62.816 63.100 -0.121 0.000 0.771 91 P CB 0.471 32.158 31.700 -0.022 0.000 0.858 92 M N 1.328 120.878 119.600 -0.083 0.000 2.460 92 M HA -0.110 4.370 4.480 -0.001 0.000 0.263 92 M C 1.127 177.380 176.300 -0.078 0.000 1.071 92 M CA 1.678 56.931 55.300 -0.079 0.000 1.096 92 M CB -1.190 31.409 32.600 -0.002 0.000 1.408 92 M HN 0.387 nan 8.290 nan 0.000 0.463 93 E N 0.049 120.208 120.200 -0.068 0.000 2.150 93 E HA -0.080 4.269 4.350 -0.001 0.000 0.193 93 E C 2.196 178.737 176.600 -0.100 0.000 0.985 93 E CA 0.870 57.240 56.400 -0.051 0.000 0.814 93 E CB -0.356 29.331 29.700 -0.022 0.000 0.752 93 E HN 0.286 nan 8.360 nan 0.000 0.466 94 V N 0.686 120.463 119.914 -0.228 0.000 2.379 94 V HA -0.150 3.970 4.120 -0.001 0.000 0.243 94 V C 2.071 177.942 176.094 -0.372 0.000 1.035 94 V CA 0.832 62.834 62.300 -0.497 0.000 1.035 94 V CB -0.326 31.057 31.823 -0.733 0.000 0.673 94 V HN 0.229 nan 8.190 nan 0.000 0.457 95 I N 1.404 121.797 120.570 -0.295 0.000 2.151 95 I HA -0.248 3.922 4.170 -0.001 0.000 0.243 95 I C 2.106 178.174 176.117 -0.081 0.000 1.080 95 I CA 1.889 63.067 61.300 -0.204 0.000 1.339 95 I CB -1.251 36.625 38.000 -0.207 0.000 1.039 95 I HN 0.429 nan 8.210 nan 0.000 0.409 96 N N 0.699 119.367 118.700 -0.053 0.000 2.424 96 N HA 0.062 4.802 4.740 -0.001 0.000 0.178 96 N C 1.899 177.426 175.510 0.027 0.000 1.060 96 N CA 0.911 53.960 53.050 -0.002 0.000 0.901 96 N CB -0.016 38.469 38.487 -0.004 0.000 0.979 96 N HN 0.285 nan 8.380 nan 0.000 0.451 97 A N 2.026 124.873 122.820 0.043 0.000 1.896 97 A HA -0.117 4.202 4.320 -0.001 0.000 0.220 97 A C -1.164 176.488 177.584 0.112 0.000 1.206 97 A CA 1.149 53.256 52.037 0.116 0.000 0.647 97 A CB -1.782 17.386 19.000 0.280 0.000 0.828 97 A HN 0.253 nan 8.150 nan 0.000 0.455 98 P HA 0.257 nan 4.420 nan 0.000 0.274 98 P C 0.542 177.866 177.300 0.040 0.000 1.237 98 P CA -0.377 62.779 63.100 0.095 0.000 0.793 98 P CB 0.477 32.260 31.700 0.140 0.000 0.977 99 R N 0.752 121.235 120.500 -0.029 0.000 2.120 99 R HA -0.119 4.221 4.340 -0.001 0.000 0.234 99 R C 1.143 177.356 176.300 -0.145 0.000 1.123 99 R CA 1.442 57.464 56.100 -0.132 0.000 0.975 99 R CB -0.817 29.333 30.300 -0.250 0.000 0.866 99 R HN 0.495 nan 8.270 nan 0.000 0.446 100 H N 0.292 119.417 119.070 0.091 0.000 2.529 100 H HA 0.272 4.828 4.556 -0.001 0.000 0.277 100 H C 1.161 176.633 175.328 0.241 0.000 1.004 100 H CA 0.571 56.713 56.048 0.157 0.000 1.167 100 H CB 0.441 30.314 29.762 0.186 0.000 1.445 100 H HN 0.519 nan 8.280 nan 0.000 0.554 101 G N 0.735 109.680 108.800 0.242 0.000 2.539 101 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.256 101 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.256 101 G C -0.513 174.499 174.900 0.188 0.000 1.233 101 G CA 0.022 45.249 45.100 0.212 0.000 0.936 101 G HN 0.375 nan 8.290 nan 0.000 0.571 102 S N -0.082 115.710 115.700 0.153 0.000 2.536 102 S HA 0.707 5.176 4.470 -0.001 0.000 0.287 102 S C 0.075 174.645 174.600 -0.051 0.000 1.101 102 S CA 0.021 58.235 58.200 0.023 0.000 0.950 102 S CB 1.592 64.750 63.200 -0.070 0.000 1.056 102 S HN 1.323 nan 8.310 nan 0.000 0.481 103 I N -0.087 120.382 120.570 -0.169 0.000 2.530 103 I HA 0.709 4.879 4.170 -0.001 0.000 0.297 103 I C -1.257 174.668 176.117 -0.320 0.000 1.011 103 I CA -1.009 60.093 61.300 -0.330 0.000 1.107 103 I CB 1.300 39.037 38.000 -0.437 0.000 1.285 103 I HN 0.516 nan 8.210 nan 0.000 0.436 104 I N 4.721 124.981 120.570 -0.517 0.000 2.608 104 I HA 0.334 4.504 4.170 -0.001 0.000 0.295 104 I C -1.185 174.825 176.117 -0.180 0.000 1.049 104 I CA -0.869 60.171 61.300 -0.432 0.000 1.063 104 I CB 2.333 39.839 38.000 -0.823 0.000 1.248 104 I HN 0.629 nan 8.210 nan 0.000 0.424 105 Y N 5.327 125.625 120.300 -0.004 0.000 2.310 105 Y HA 0.446 4.995 4.550 -0.000 0.000 0.326 105 Y C -0.847 175.203 175.900 0.250 0.000 1.151 105 Y CA -0.133 58.051 58.100 0.140 0.000 1.195 105 Y CB 0.802 39.362 38.460 0.166 0.000 1.210 105 Y HN 0.562 nan 8.280 nan 0.000 0.483 106 H N 6.849 125.533 119.070 -0.644 0.000 3.096 106 H HA 0.357 4.913 4.556 -0.001 0.000 0.335 106 H C -2.696 172.320 175.328 -0.521 0.000 0.990 106 H CA -2.310 53.513 56.048 -0.374 0.000 1.393 106 H CB 2.178 32.016 29.762 0.127 0.000 1.742 106 H HN 0.417 nan 8.280 nan 0.000 0.501 107 P HA 0.097 nan 4.420 nan 0.000 0.235 107 P C -0.919 176.360 177.300 -0.035 0.000 1.725 107 P CA 0.107 63.055 63.100 -0.253 0.000 0.894 107 P CB -0.249 31.376 31.700 -0.125 0.000 1.704 108 S N -0.695 115.084 115.700 0.132 0.000 2.638 108 S HA 0.491 4.961 4.470 -0.001 0.000 0.274 108 S C -0.669 174.061 174.600 0.217 0.000 1.157 108 S CA -0.947 57.400 58.200 0.245 0.000 0.826 108 S CB 0.902 64.313 63.200 0.351 0.000 1.139 108 S HN -0.040 nan 8.310 nan 0.000 0.474 109 L N 2.268 123.574 121.223 0.139 0.000 2.375 109 L HA 0.337 4.676 4.340 -0.001 0.000 0.276 109 L C -0.328 176.549 176.870 0.011 0.000 1.162 109 L CA -0.465 54.406 54.840 0.051 0.000 0.991 109 L CB -0.299 41.772 42.059 0.019 0.000 1.315 109 L HN 0.529 nan 8.230 nan 0.000 0.431 110 L N 5.458 126.673 121.223 -0.014 0.000 2.485 110 L HA 0.067 4.407 4.340 -0.001 0.000 0.275 110 L C -1.035 175.782 176.870 -0.089 0.000 1.207 110 L CA -0.998 53.778 54.840 -0.107 0.000 0.855 110 L CB 0.438 42.358 42.059 -0.230 0.000 1.114 110 L HN 0.382 nan 8.230 nan 0.000 0.485 111 P HA 0.046 nan 4.420 nan 0.000 0.257 111 P C 0.145 177.374 177.300 -0.119 0.000 1.325 111 P CA 0.050 63.072 63.100 -0.129 0.000 0.850 111 P CB 0.195 31.831 31.700 -0.107 0.000 1.324 112 R N 0.879 121.304 120.500 -0.125 0.000 2.491 112 R HA 0.097 4.437 4.340 -0.001 0.000 0.283 112 R C 0.079 176.295 176.300 -0.139 0.000 1.072 112 R CA -0.173 55.788 56.100 -0.231 0.000 1.048 112 R CB -0.338 29.768 30.300 -0.323 0.000 0.983 112 R HN 0.233 nan 8.270 nan 0.000 0.450 113 H N 1.402 120.497 119.070 0.043 0.000 2.819 113 H HA -0.168 4.387 4.556 -0.001 0.000 0.315 113 H C -0.430 174.984 175.328 0.144 0.000 1.242 113 H CA 0.480 56.572 56.048 0.074 0.000 1.157 113 H CB -1.330 28.512 29.762 0.133 0.000 1.451 113 H HN 0.609 nan 8.280 nan 0.000 0.430 114 R N 0.263 120.840 120.500 0.129 0.000 2.756 114 R HA 0.351 4.691 4.340 -0.001 0.000 0.264 114 R C 1.316 177.768 176.300 0.254 0.000 1.026 114 R CA 1.165 57.337 56.100 0.121 0.000 1.121 114 R CB 0.682 31.042 30.300 0.099 0.000 0.999 114 R HN 0.646 nan 8.270 nan 0.000 0.449 115 G N -0.400 108.620 108.800 0.367 0.000 2.373 115 G HA2 0.039 3.999 3.960 -0.001 0.000 0.634 115 G HA3 0.039 3.999 3.960 -0.001 0.000 0.634 115 G C -0.273 174.806 174.900 0.298 0.000 1.267 115 G CA -0.275 45.010 45.100 0.308 0.000 1.008 115 G HN 0.603 nan 8.290 nan 0.000 0.497 116 A N -1.117 121.820 122.820 0.196 0.000 2.252 116 A HA 0.618 4.938 4.320 -0.001 0.000 0.213 116 A C 1.419 179.045 177.584 0.070 0.000 1.188 116 A CA 1.706 53.841 52.037 0.164 0.000 0.863 116 A CB 0.244 19.355 19.000 0.185 0.000 0.893 116 A HN 1.503 nan 8.150 nan 0.000 0.495 117 S N 0.303 116.051 115.700 0.080 0.000 2.499 117 S HA 0.462 4.932 4.470 -0.001 0.000 0.238 117 S C 1.216 175.827 174.600 0.018 0.000 1.205 117 S CA 0.175 58.376 58.200 0.002 0.000 1.203 117 S CB 0.684 63.873 63.200 -0.017 0.000 0.954 117 S HN 0.613 nan 8.310 nan 0.000 0.484 118 A N 1.537 124.343 122.820 -0.024 0.000 1.933 118 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 118 A C 1.793 179.289 177.584 -0.147 0.000 1.175 118 A CA 1.239 53.263 52.037 -0.021 0.000 0.628 118 A CB -0.543 18.435 19.000 -0.036 0.000 0.814 118 A HN 0.625 nan 8.150 nan 0.000 0.444 119 I N -0.120 120.346 120.570 -0.174 0.000 2.226 119 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 119 I C 2.193 178.155 176.117 -0.257 0.000 1.100 119 I CA 1.648 62.847 61.300 -0.168 0.000 1.374 119 I CB -0.661 37.247 38.000 -0.152 0.000 1.057 119 I HN 0.342 nan 8.210 nan 0.000 0.413 120 N N 0.390 118.880 118.700 -0.350 0.000 2.036 120 N HA -0.226 4.514 4.740 -0.001 0.000 0.195 120 N C 1.537 176.643 175.510 -0.673 0.000 1.037 120 N CA 1.815 54.530 53.050 -0.558 0.000 0.855 120 N CB -0.373 37.680 38.487 -0.724 0.000 1.033 120 N HN 0.349 nan 8.380 nan 0.000 0.423 121 W N 0.825 121.829 121.300 -0.495 0.000 2.436 121 W HA -0.016 4.643 4.660 -0.001 0.000 0.284 121 W C 2.303 178.376 176.519 -0.743 0.000 1.225 121 W CA 0.646 57.592 57.345 -0.664 0.000 1.271 121 W CB -0.716 28.337 29.460 -0.679 0.000 1.114 121 W HN -0.016 nan 8.180 nan 0.000 0.559 122 T N 1.075 115.293 114.554 -0.560 0.000 2.653 122 T HA -0.237 4.113 4.350 -0.001 0.000 0.268 122 T C 1.664 176.330 174.700 -0.056 0.000 1.035 122 T CA 1.422 63.415 62.100 -0.177 0.000 1.154 122 T CB -0.454 68.374 68.868 -0.066 0.000 0.862 122 T HN -0.103 nan 8.240 nan 0.000 0.441 123 L N -0.177 120.949 121.223 -0.162 0.000 2.202 123 L HA 0.310 4.649 4.340 -0.001 0.000 0.205 123 L C 2.217 179.001 176.870 -0.143 0.000 1.083 123 L CA 0.946 55.699 54.840 -0.146 0.000 0.790 123 L CB -0.816 41.117 42.059 -0.210 0.000 0.942 123 L HN 0.270 nan 8.230 nan 0.000 0.452 124 I N -1.067 119.356 120.570 -0.245 0.000 2.226 124 I HA -0.342 3.828 4.170 -0.001 0.000 0.245 124 I C 1.912 178.114 176.117 0.143 0.000 1.100 124 I CA 1.375 62.578 61.300 -0.161 0.000 1.374 124 I CB -0.247 37.484 38.000 -0.447 0.000 1.057 124 I HN 0.366 nan 8.210 nan 0.000 0.413 125 H N -0.040 119.110 119.070 0.134 0.000 2.547 125 H HA 0.118 4.673 4.556 -0.001 0.000 0.266 125 H C 1.486 176.879 175.328 0.109 0.000 0.988 125 H CA 0.215 56.366 56.048 0.172 0.000 1.147 125 H CB 0.219 30.132 29.762 0.252 0.000 1.365 125 H HN 0.478 nan 8.280 nan 0.000 0.589 126 G N 1.859 110.764 108.800 0.177 0.000 2.176 126 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.252 126 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.252 126 G C -0.633 174.330 174.900 0.106 0.000 1.024 126 G CA 0.191 45.357 45.100 0.110 0.000 0.755 126 G HN 0.359 nan 8.290 nan 0.000 0.507 127 D N -0.056 120.427 120.400 0.138 0.000 2.586 127 D HA 0.157 4.797 4.640 -0.001 0.000 0.234 127 D C 1.640 177.980 176.300 0.067 0.000 1.132 127 D CA 0.400 54.472 54.000 0.119 0.000 0.860 127 D CB 0.599 41.499 40.800 0.166 0.000 1.159 127 D HN 0.519 nan 8.370 nan 0.000 0.490 128 K N 1.416 121.844 120.400 0.047 0.000 2.211 128 K HA -0.061 4.258 4.320 -0.001 0.000 0.203 128 K C 0.533 177.138 176.600 0.008 0.000 1.050 128 K CA 0.905 57.207 56.287 0.024 0.000 0.945 128 K CB 0.196 32.705 32.500 0.016 0.000 0.732 128 K HN 0.219 nan 8.250 nan 0.000 0.451 129 K N 0.000 120.408 120.400 0.012 0.000 2.378 129 K HA 0.402 4.722 4.320 -0.001 0.000 0.252 129 K C -0.520 176.086 176.600 0.009 0.000 0.931 129 K CA -0.662 55.618 56.287 -0.011 0.000 0.794 129 K CB 2.238 34.729 32.500 -0.015 0.000 1.181 129 K HN 0.111 nan 8.250 nan 0.000 0.425 130 G N 0.235 109.020 108.800 -0.026 0.000 3.042 130 G HA2 0.873 4.833 3.960 -0.001 0.000 0.278 130 G HA3 0.873 4.833 3.960 -0.001 0.000 0.278 130 G C -0.742 174.155 174.900 -0.005 0.000 1.371 130 G CA -0.611 44.499 45.100 0.016 0.000 1.009 130 G HN 0.767 nan 8.290 nan 0.000 0.523 131 G N -1.970 106.893 108.800 0.105 0.000 2.324 131 G HA2 0.576 4.536 3.960 -0.001 0.000 0.293 131 G HA3 0.576 4.536 3.960 -0.001 0.000 0.293 131 G C -1.472 173.607 174.900 0.299 0.000 1.297 131 G CA -0.053 45.157 45.100 0.184 0.000 0.853 131 G HN 1.680 nan 8.290 nan 0.000 0.535 132 F N -1.219 118.877 119.950 0.244 0.000 2.613 132 F HA 0.930 5.456 4.527 -0.001 0.000 0.314 132 F C -0.516 175.340 175.800 0.093 0.000 1.075 132 F CA -1.216 56.845 58.000 0.102 0.000 0.945 132 F CB 1.896 40.982 39.000 0.143 0.000 1.310 132 F HN 0.565 nan 8.300 nan 0.000 0.467 133 T N 3.750 118.495 114.554 0.319 0.000 2.893 133 T HA 0.602 4.952 4.350 -0.001 0.000 0.293 133 T C -1.022 173.905 174.700 0.380 0.000 1.027 133 T CA -0.494 61.762 62.100 0.259 0.000 0.988 133 T CB 1.643 70.622 68.868 0.184 0.000 1.043 133 T HN 0.502 nan 8.240 nan 0.000 0.461 134 I N 4.291 125.056 120.570 0.324 0.000 2.377 134 I HA 0.589 4.758 4.170 -0.001 0.000 0.293 134 I C -0.448 175.756 176.117 0.146 0.000 0.987 134 I CA -1.060 60.358 61.300 0.198 0.000 1.185 134 I CB 0.715 38.783 38.000 0.113 0.000 1.341 134 I HN 0.688 nan 8.210 nan 0.000 0.455 135 F N 3.216 123.117 119.950 -0.082 0.000 2.613 135 F HA 0.655 5.182 4.527 -0.001 0.000 0.310 135 F C -1.523 174.197 175.800 -0.133 0.000 1.085 135 F CA -1.555 56.387 58.000 -0.097 0.000 0.945 135 F CB 0.817 39.825 39.000 0.014 0.000 1.298 135 F HN 0.261 nan 8.300 nan 0.000 0.455 136 W N 2.535 123.937 121.300 0.169 0.000 2.368 136 W HA 0.600 5.260 4.660 -0.000 0.000 0.316 136 W C 0.220 176.811 176.519 0.121 0.000 1.375 136 W CA -0.341 57.043 57.345 0.064 0.000 1.261 136 W CB 0.567 30.080 29.460 0.088 0.000 1.298 136 W HN 0.831 nan 8.180 nan 0.000 0.539 137 A N 4.051 126.952 122.820 0.135 0.000 2.488 137 A HA 0.300 4.619 4.320 -0.001 0.000 0.249 137 A C 0.122 177.813 177.584 0.179 0.000 1.083 137 A CA -0.079 52.019 52.037 0.101 0.000 0.768 137 A CB -0.064 18.881 19.000 -0.092 0.000 1.017 137 A HN 0.655 nan 8.150 nan 0.000 0.496 138 D N 0.268 120.796 120.400 0.214 0.000 2.727 138 D HA 0.347 4.987 4.640 -0.001 0.000 0.264 138 D C 0.041 176.439 176.300 0.163 0.000 1.101 138 D CA -0.032 54.059 54.000 0.151 0.000 1.122 138 D CB 0.065 40.950 40.800 0.142 0.000 1.390 138 D HN 0.336 nan 8.370 nan 0.000 0.606 139 D N -1.505 118.988 120.400 0.155 0.000 2.363 139 D HA 0.168 4.808 4.640 -0.001 0.000 0.226 139 D C 1.063 177.524 176.300 0.268 0.000 1.020 139 D CA -0.022 54.114 54.000 0.227 0.000 0.892 139 D CB -0.428 40.455 40.800 0.139 0.000 0.900 139 D HN 0.440 nan 8.370 nan 0.000 0.531 140 G N -0.053 108.872 108.800 0.209 0.000 2.535 140 G HA2 0.465 4.425 3.960 -0.001 0.000 0.303 140 G HA3 0.465 4.425 3.960 -0.001 0.000 0.303 140 G C -0.850 174.188 174.900 0.229 0.000 1.237 140 G CA -0.777 44.402 45.100 0.131 0.000 0.986 140 G HN 0.212 nan 8.290 nan 0.000 0.494 141 L N 1.238 122.514 121.223 0.088 0.000 2.255 141 L HA 0.292 4.631 4.340 -0.001 0.000 0.289 141 L C -0.371 176.536 176.870 0.062 0.000 1.046 141 L CA 0.045 54.966 54.840 0.135 0.000 0.816 141 L CB 0.241 42.295 42.059 -0.009 0.000 1.197 141 L HN 0.673 nan 8.230 nan 0.000 0.427 142 D N 2.745 123.199 120.400 0.090 0.000 2.751 142 D HA -0.189 4.451 4.640 -0.001 0.000 0.233 142 D C 1.227 177.261 176.300 -0.442 0.000 1.149 142 D CA 1.348 55.166 54.000 -0.302 0.000 0.682 142 D CB -0.905 39.698 40.800 -0.329 0.000 1.068 142 D HN 0.813 nan 8.370 nan 0.000 0.429 143 T N -3.974 110.448 114.554 -0.220 0.000 3.001 143 T HA 0.344 4.694 4.350 -0.001 0.000 0.251 143 T C 1.242 175.878 174.700 -0.107 0.000 1.040 143 T CA 0.150 62.155 62.100 -0.157 0.000 0.985 143 T CB 0.698 69.537 68.868 -0.048 0.000 1.011 143 T HN 0.320 nan 8.240 nan 0.000 0.509 144 G N 1.503 110.291 108.800 -0.020 0.000 2.636 144 G HA2 0.346 4.306 3.960 -0.001 0.000 0.246 144 G HA3 0.346 4.306 3.960 -0.001 0.000 0.246 144 G C -0.683 174.350 174.900 0.222 0.000 1.216 144 G CA -0.589 44.654 45.100 0.237 0.000 0.854 144 G HN 0.240 nan 8.290 nan 0.000 0.572 145 D N 0.101 120.678 120.400 0.295 0.000 2.493 145 D HA 0.037 4.677 4.640 -0.001 0.000 0.240 145 D C 0.953 177.511 176.300 0.431 0.000 1.142 145 D CA 0.467 54.645 54.000 0.297 0.000 0.872 145 D CB 0.774 41.729 40.800 0.259 0.000 1.173 145 D HN 0.142 nan 8.370 nan 0.000 0.467 146 L N 2.321 123.704 121.223 0.267 0.000 2.461 146 L HA 0.075 4.415 4.340 -0.001 0.000 0.272 146 L C 1.604 178.643 176.870 0.281 0.000 1.197 146 L CA -0.216 54.766 54.840 0.236 0.000 0.836 146 L CB 0.498 42.630 42.059 0.122 0.000 1.105 146 L HN 0.382 nan 8.230 nan 0.000 0.477 147 L N 2.894 124.201 121.223 0.140 0.000 2.488 147 L HA 0.295 4.635 4.340 -0.001 0.000 0.186 147 L C -0.197 176.719 176.870 0.077 0.000 1.124 147 L CA 0.172 55.055 54.840 0.073 0.000 0.838 147 L CB 0.858 42.725 42.059 -0.321 0.000 1.107 147 L HN 0.592 nan 8.230 nan 0.000 0.494 148 L N -2.313 118.944 121.223 0.056 0.000 2.409 148 L HA 0.645 4.985 4.340 -0.001 0.000 0.255 148 L C -0.920 175.975 176.870 0.042 0.000 1.027 148 L CA -0.384 54.491 54.840 0.059 0.000 0.834 148 L CB 1.533 43.632 42.059 0.066 0.000 1.426 148 L HN 0.087 nan 8.230 nan 0.000 0.411 149 Q N 0.517 120.292 119.800 -0.042 0.000 2.418 149 Q HA 0.644 4.984 4.340 -0.001 0.000 0.282 149 Q C -1.817 174.006 176.000 -0.295 0.000 1.044 149 Q CA -0.887 54.816 55.803 -0.167 0.000 0.813 149 Q CB 2.428 31.120 28.738 -0.077 0.000 1.428 149 Q HN 0.724 nan 8.270 nan 0.000 0.402 150 K N 1.956 122.029 120.400 -0.546 0.000 2.535 150 K HA 0.249 4.569 4.320 -0.001 0.000 0.251 150 K C -1.505 175.009 176.600 -0.144 0.000 0.942 150 K CA -0.462 55.612 56.287 -0.354 0.000 0.798 150 K CB 2.080 34.320 32.500 -0.434 0.000 1.267 150 K HN 0.750 nan 8.250 nan 0.000 0.434 151 E N 1.014 121.186 120.200 -0.047 0.000 2.243 151 E HA 0.664 5.013 4.350 -0.001 0.000 0.260 151 E C -0.965 175.439 176.600 -0.327 0.000 0.985 151 E CA -0.849 55.477 56.400 -0.123 0.000 0.858 151 E CB 2.132 31.776 29.700 -0.094 0.000 1.210 151 E HN 0.490 nan 8.360 nan 0.000 0.411 152 C N 0.660 119.691 119.300 -0.447 0.000 3.239 152 C HA 0.337 4.797 4.460 -0.001 0.000 0.329 152 C C -1.063 173.755 174.990 -0.285 0.000 1.252 152 C CA -0.567 58.105 59.018 -0.577 0.000 1.323 152 C CB 1.717 28.700 27.740 -1.262 0.000 1.663 152 C HN 0.908 nan 8.230 nan 0.000 0.487 153 E N 2.249 122.334 120.200 -0.192 0.000 2.316 153 E HA 0.326 4.676 4.350 -0.001 0.000 0.275 153 E C -0.625 175.925 176.600 -0.084 0.000 1.029 153 E CA 0.133 56.472 56.400 -0.101 0.000 0.871 153 E CB 1.536 31.200 29.700 -0.062 0.000 1.022 153 E HN 0.612 nan 8.360 nan 0.000 0.418 154 V N 5.920 125.806 119.914 -0.047 0.000 2.455 154 V HA 0.009 4.128 4.120 -0.001 0.000 0.273 154 V C 0.425 176.518 176.094 -0.002 0.000 1.045 154 V CA -0.374 61.913 62.300 -0.020 0.000 0.976 154 V CB 0.627 32.449 31.823 -0.002 0.000 0.993 154 V HN 0.510 nan 8.190 nan 0.000 0.475 155 L N 8.731 129.958 121.223 0.007 0.000 2.452 155 L HA 0.288 4.628 4.340 -0.001 0.000 0.267 155 L C -1.124 175.771 176.870 0.043 0.000 1.188 155 L CA -1.422 53.431 54.840 0.022 0.000 0.821 155 L CB 0.206 42.280 42.059 0.026 0.000 1.102 155 L HN 0.388 nan 8.230 nan 0.000 0.470 156 P HA -0.089 nan 4.420 nan 0.000 0.218 156 P C 0.132 177.548 177.300 0.194 0.000 1.149 156 P CA 1.125 64.287 63.100 0.104 0.000 0.817 156 P CB 0.311 32.051 31.700 0.068 0.000 0.785 157 D N -1.742 118.741 120.400 0.138 0.000 2.402 157 D HA 0.038 4.678 4.640 -0.001 0.000 0.216 157 D C 0.039 176.383 176.300 0.072 0.000 1.128 157 D CA 0.045 54.142 54.000 0.161 0.000 0.833 157 D CB -0.452 40.425 40.800 0.127 0.000 0.971 157 D HN 0.076 nan 8.370 nan 0.000 0.503 158 D N 1.357 121.782 120.400 0.041 0.000 2.525 158 D HA -0.011 4.629 4.640 -0.001 0.000 0.235 158 D C 0.782 177.069 176.300 -0.021 0.000 1.137 158 D CA 0.744 54.753 54.000 0.016 0.000 0.868 158 D CB 0.923 41.731 40.800 0.013 0.000 1.180 158 D HN 0.108 nan 8.370 nan 0.000 0.465 159 T N -1.528 113.020 114.554 -0.011 0.000 2.938 159 T HA 0.331 4.680 4.350 -0.001 0.000 0.285 159 T C 1.596 176.274 174.700 -0.036 0.000 1.028 159 T CA -0.887 61.189 62.100 -0.040 0.000 1.005 159 T CB 0.886 69.749 68.868 -0.009 0.000 1.157 159 T HN 0.035 nan 8.240 nan 0.000 0.550 160 V N 1.204 121.072 119.914 -0.077 0.000 2.278 160 V HA -0.215 3.905 4.120 -0.001 0.000 0.251 160 V C 2.987 179.081 176.094 -0.000 0.000 1.062 160 V CA 2.623 64.875 62.300 -0.079 0.000 1.038 160 V CB -1.347 30.384 31.823 -0.154 0.000 0.646 160 V HN 1.009 nan 8.190 nan 0.000 0.447 161 S N 0.158 115.862 115.700 0.005 0.000 2.348 161 S HA -0.217 4.253 4.470 -0.001 0.000 0.221 161 S C 2.209 176.861 174.600 0.087 0.000 1.033 161 S CA 2.087 60.318 58.200 0.051 0.000 1.010 161 S CB -0.579 62.627 63.200 0.010 0.000 0.891 161 S HN 0.894 nan 8.310 nan 0.000 0.442 162 T N 1.476 116.065 114.554 0.058 0.000 2.674 162 T HA -0.083 4.267 4.350 -0.001 0.000 0.265 162 T C 1.790 176.551 174.700 0.102 0.000 1.039 162 T CA 1.286 63.424 62.100 0.063 0.000 1.150 162 T CB -0.805 68.091 68.868 0.047 0.000 0.864 162 T HN 0.174 nan 8.240 nan 0.000 0.427 163 L N 0.041 121.330 121.223 0.109 0.000 2.013 163 L HA -0.035 4.304 4.340 -0.001 0.000 0.212 163 L C 2.407 179.426 176.870 0.249 0.000 1.073 163 L CA 1.690 56.623 54.840 0.156 0.000 0.753 163 L CB -1.273 40.853 42.059 0.112 0.000 0.890 163 L HN 0.341 nan 8.230 nan 0.000 0.432 164 Y N 0.723 121.071 120.300 0.080 0.000 2.070 164 Y HA -0.287 4.263 4.550 -0.000 0.000 0.280 164 Y C 2.541 178.516 175.900 0.125 0.000 1.148 164 Y CA 2.204 60.358 58.100 0.091 0.000 1.125 164 Y CB -0.556 37.909 38.460 0.007 0.000 0.975 164 Y HN 0.369 nan 8.280 nan 0.000 0.492 165 N N 0.355 119.088 118.700 0.055 0.000 2.166 165 N HA -0.180 4.559 4.740 -0.001 0.000 0.186 165 N C 1.843 177.355 175.510 0.003 0.000 1.019 165 N CA 1.893 54.901 53.050 -0.069 0.000 0.856 165 N CB -0.429 38.032 38.487 -0.043 0.000 0.993 165 N HN 0.584 nan 8.380 nan 0.000 0.426 166 R N -1.488 119.062 120.500 0.083 0.000 2.254 166 R HA 0.180 4.519 4.340 -0.001 0.000 0.195 166 R C 1.345 177.774 176.300 0.215 0.000 0.957 166 R CA 0.632 56.806 56.100 0.122 0.000 1.024 166 R CB -0.151 30.219 30.300 0.115 0.000 0.952 166 R HN 0.201 nan 8.270 nan 0.000 0.484 167 F N -0.694 119.301 119.950 0.075 0.000 2.244 167 F HA 0.358 4.885 4.527 -0.001 0.000 0.272 167 F C 1.257 177.144 175.800 0.146 0.000 0.882 167 F CA -0.269 57.802 58.000 0.117 0.000 1.101 167 F CB 0.308 39.390 39.000 0.136 0.000 1.097 167 F HN -0.118 nan 8.300 nan 0.000 0.762 168 L N -0.068 121.307 121.223 0.253 0.000 2.093 168 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 168 L C 2.170 178.997 176.870 -0.071 0.000 1.085 168 L CA 1.559 56.541 54.840 0.236 0.000 0.755 168 L CB -0.644 41.703 42.059 0.479 0.000 0.904 168 L HN 0.303 nan 8.230 nan 0.000 0.435 169 F N 1.936 121.581 119.950 -0.509 0.000 2.022 169 F HA -0.086 4.440 4.527 -0.001 0.000 0.293 169 F C -0.430 175.210 175.800 -0.266 0.000 1.142 169 F CA 1.395 59.076 58.000 -0.532 0.000 1.177 169 F CB -1.409 37.064 39.000 -0.879 0.000 0.982 169 F HN -0.039 nan 8.300 nan 0.000 0.473 170 P HA -0.168 nan 4.420 nan 0.000 0.216 170 P C 1.067 178.161 177.300 -0.344 0.000 1.153 170 P CA 1.809 64.773 63.100 -0.227 0.000 0.848 170 P CB -0.187 31.491 31.700 -0.037 0.000 0.787 171 E N -0.377 119.583 120.200 -0.399 0.000 2.216 171 E HA -0.014 4.335 4.350 -0.001 0.000 0.192 171 E C 2.356 178.657 176.600 -0.498 0.000 0.988 171 E CA 1.095 57.264 56.400 -0.386 0.000 0.834 171 E CB -1.167 28.164 29.700 -0.614 0.000 0.772 171 E HN 0.294 nan 8.360 nan 0.000 0.479 172 G N 1.524 109.840 108.800 -0.808 0.000 2.418 172 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 172 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 172 G C 1.761 176.265 174.900 -0.660 0.000 1.158 172 G CA 0.516 44.940 45.100 -1.127 0.000 0.771 172 G HN 0.178 nan 8.290 nan 0.000 0.545 173 I N 0.528 120.687 120.570 -0.685 0.000 2.142 173 I HA -0.182 3.987 4.170 -0.001 0.000 0.240 173 I C 2.824 178.681 176.117 -0.433 0.000 1.078 173 I CA 1.359 62.205 61.300 -0.758 0.000 1.343 173 I CB -0.083 37.392 38.000 -0.874 0.000 1.046 173 I HN 0.088 nan 8.210 nan 0.000 0.405 174 K N 0.512 120.719 120.400 -0.321 0.000 2.063 174 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 174 K C 2.155 178.706 176.600 -0.082 0.000 1.048 174 K CA 1.608 57.795 56.287 -0.166 0.000 0.928 174 K CB -0.682 31.754 32.500 -0.106 0.000 0.713 174 K HN 0.493 nan 8.250 nan 0.000 0.442 175 G N 1.638 110.408 108.800 -0.049 0.000 2.418 175 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.217 175 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.217 175 G C 1.519 176.458 174.900 0.066 0.000 1.158 175 G CA 0.960 46.157 45.100 0.161 0.000 0.771 175 G HN 0.182 nan 8.290 nan 0.000 0.545 176 M N 0.490 120.057 119.600 -0.055 0.000 2.159 176 M HA 0.050 4.530 4.480 -0.001 0.000 0.263 176 M C 2.416 178.658 176.300 -0.097 0.000 1.063 176 M CA 1.076 56.336 55.300 -0.068 0.000 1.110 176 M CB -0.243 32.278 32.600 -0.132 0.000 1.374 176 M HN 0.025 nan 8.290 nan 0.000 0.411 177 V N 0.033 119.879 119.914 -0.114 0.000 2.307 177 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 177 V C 2.400 178.473 176.094 -0.036 0.000 1.045 177 V CA 2.094 64.346 62.300 -0.081 0.000 1.024 177 V CB -0.935 30.833 31.823 -0.092 0.000 0.651 177 V HN 0.562 nan 8.190 nan 0.000 0.449 178 Q N 0.786 120.574 119.800 -0.019 0.000 2.135 178 Q HA -0.168 4.172 4.340 -0.001 0.000 0.204 178 Q C 2.055 178.050 176.000 -0.009 0.000 0.981 178 Q CA 2.279 58.085 55.803 0.005 0.000 0.856 178 Q CB -0.599 28.158 28.738 0.031 0.000 0.902 178 Q HN 0.592 nan 8.270 nan 0.000 0.425 179 A N -0.661 122.141 122.820 -0.030 0.000 1.933 179 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 179 A C 2.264 179.775 177.584 -0.122 0.000 1.175 179 A CA 1.598 53.587 52.037 -0.080 0.000 0.628 179 A CB -0.719 18.213 19.000 -0.114 0.000 0.814 179 A HN 0.283 nan 8.150 nan 0.000 0.444 180 V N -0.303 119.536 119.914 -0.127 0.000 2.379 180 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 180 V C 2.597 178.632 176.094 -0.099 0.000 1.044 180 V CA 2.152 64.344 62.300 -0.180 0.000 1.036 180 V CB -0.755 30.902 31.823 -0.276 0.000 0.664 180 V HN 0.665 nan 8.190 nan 0.000 0.453 181 R N -0.027 120.472 120.500 -0.001 0.000 2.094 181 R HA -0.183 4.157 4.340 -0.001 0.000 0.239 181 R C 2.260 178.572 176.300 0.019 0.000 1.137 181 R CA 1.900 58.032 56.100 0.054 0.000 0.943 181 R CB -0.395 29.934 30.300 0.049 0.000 0.850 181 R HN 0.451 nan 8.270 nan 0.000 0.433 182 L N 0.157 121.381 121.223 0.002 0.000 2.046 182 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 182 L C 2.443 179.314 176.870 0.003 0.000 1.077 182 L CA 1.259 56.107 54.840 0.014 0.000 0.747 182 L CB -0.393 41.682 42.059 0.027 0.000 0.896 182 L HN 0.286 nan 8.230 nan 0.000 0.432 183 I N -0.093 120.448 120.570 -0.047 0.000 2.394 183 I HA -0.253 3.917 4.170 -0.001 0.000 0.251 183 I C 2.734 178.742 176.117 -0.181 0.000 1.136 183 I CA 1.015 62.243 61.300 -0.119 0.000 1.425 183 I CB -0.377 37.502 38.000 -0.203 0.000 1.079 183 I HN 0.208 nan 8.210 nan 0.000 0.425 184 A N 0.335 123.103 122.820 -0.085 0.000 1.969 184 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 184 A C 2.098 179.697 177.584 0.025 0.000 1.169 184 A CA 1.391 53.423 52.037 -0.008 0.000 0.635 184 A CB -0.367 18.687 19.000 0.091 0.000 0.810 184 A HN 0.439 nan 8.150 nan 0.000 0.445 185 E N -1.795 118.418 120.200 0.023 0.000 2.447 185 E HA 0.263 4.613 4.350 -0.001 0.000 0.195 185 E C 1.125 177.750 176.600 0.040 0.000 1.028 185 E CA 0.299 56.720 56.400 0.034 0.000 0.876 185 E CB 0.043 29.762 29.700 0.032 0.000 0.885 185 E HN 0.702 nan 8.360 nan 0.000 0.500 186 G N 1.584 110.408 108.800 0.039 0.000 2.143 186 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.249 186 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.249 186 G C 0.986 175.924 174.900 0.063 0.000 0.981 186 G CA 0.788 45.923 45.100 0.059 0.000 0.665 186 G HN 0.371 nan 8.290 nan 0.000 0.528 187 T N -2.048 112.541 114.554 0.059 0.000 3.122 187 T HA 0.640 4.990 4.350 -0.001 0.000 0.250 187 T C 1.117 175.871 174.700 0.091 0.000 1.067 187 T CA 1.023 63.161 62.100 0.064 0.000 0.966 187 T CB 0.814 69.712 68.868 0.049 0.000 1.002 187 T HN 1.598 nan 8.240 nan 0.000 0.542 188 A N 3.305 126.203 122.820 0.129 0.000 2.444 188 A HA 0.546 4.866 4.320 -0.001 0.000 0.273 188 A C -2.048 175.696 177.584 0.266 0.000 1.136 188 A CA -1.253 50.908 52.037 0.206 0.000 0.799 188 A CB -0.282 18.899 19.000 0.303 0.000 1.081 188 A HN 0.275 nan 8.150 nan 0.000 0.509 189 P HA 0.328 nan 4.420 nan 0.000 0.270 189 P C -0.305 177.220 177.300 0.376 0.000 1.223 189 P CA -0.177 63.055 63.100 0.220 0.000 0.785 189 P CB 0.433 32.229 31.700 0.160 0.000 0.923 190 R N 1.233 121.881 120.500 0.246 0.000 2.518 190 R HA 0.488 4.827 4.340 -0.001 0.000 0.296 190 R C -1.895 174.489 176.300 0.139 0.000 1.080 190 R CA -0.396 55.842 56.100 0.231 0.000 0.922 190 R CB 0.405 30.675 30.300 -0.050 0.000 1.184 190 R HN 0.483 nan 8.270 nan 0.000 0.445 191 C N 6.294 125.698 119.300 0.173 0.000 2.437 191 C HA 0.392 4.852 4.460 -0.001 0.000 0.307 191 C C -2.371 172.673 174.990 0.090 0.000 1.093 191 C CA -1.848 57.232 59.018 0.104 0.000 1.463 191 C CB 1.048 28.843 27.740 0.091 0.000 1.926 191 C HN 0.634 nan 8.230 nan 0.000 0.420 192 P HA 0.041 nan 4.420 nan 0.000 0.265 192 P C -0.285 177.027 177.300 0.020 0.000 1.187 192 P CA 0.512 63.637 63.100 0.042 0.000 0.766 192 P CB 0.469 32.181 31.700 0.020 0.000 0.820 193 Q N 1.107 120.908 119.800 0.003 0.000 2.332 193 Q HA 0.260 4.599 4.340 -0.001 0.000 0.263 193 Q C 0.526 176.510 176.000 -0.028 0.000 0.979 193 Q CA -0.095 55.690 55.803 -0.029 0.000 0.885 193 Q CB 0.453 29.148 28.738 -0.072 0.000 1.218 193 Q HN 0.505 nan 8.270 nan 0.000 0.405 194 S N 1.352 117.034 115.700 -0.029 0.000 2.646 194 S HA 0.191 4.661 4.470 -0.001 0.000 0.276 194 S C 0.522 175.100 174.600 -0.037 0.000 1.222 194 S CA -0.779 57.404 58.200 -0.028 0.000 1.014 194 S CB 1.318 64.505 63.200 -0.022 0.000 0.991 194 S HN 0.518 nan 8.310 nan 0.000 0.533 195 E N 0.637 120.817 120.200 -0.033 0.000 2.511 195 E HA 0.096 4.445 4.350 -0.001 0.000 0.196 195 E C -0.218 176.360 176.600 -0.036 0.000 1.066 195 E CA 0.357 56.735 56.400 -0.036 0.000 0.871 195 E CB -0.182 29.499 29.700 -0.032 0.000 0.863 195 E HN 0.598 nan 8.360 nan 0.000 0.520 196 E N 0.178 120.357 120.200 -0.034 0.000 2.257 196 E HA 0.255 4.605 4.350 -0.001 0.000 0.278 196 E C 1.016 177.591 176.600 -0.042 0.000 1.049 196 E CA 0.190 56.569 56.400 -0.034 0.000 0.876 196 E CB 0.622 30.306 29.700 -0.028 0.000 1.035 196 E HN 0.234 nan 8.360 nan 0.000 0.419 197 G N 2.547 111.319 108.800 -0.046 0.000 2.148 197 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.254 197 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.254 197 G C 0.440 175.294 174.900 -0.076 0.000 0.981 197 G CA 0.184 45.248 45.100 -0.060 0.000 0.670 197 G HN 0.733 nan 8.290 nan 0.000 0.528 198 A N 0.630 123.411 122.820 -0.064 0.000 2.354 198 A HA 0.764 5.084 4.320 -0.001 0.000 0.281 198 A C 0.706 178.258 177.584 -0.054 0.000 1.174 198 A CA 1.061 53.058 52.037 -0.066 0.000 0.828 198 A CB 0.386 19.352 19.000 -0.057 0.000 1.099 198 A HN 1.783 nan 8.150 nan 0.000 0.516 199 T N 0.047 114.566 114.554 -0.060 0.000 2.916 199 T HA 0.655 5.004 4.350 -0.001 0.000 0.292 199 T C -0.863 173.861 174.700 0.039 0.000 1.055 199 T CA -0.586 61.498 62.100 -0.026 0.000 1.009 199 T CB 1.343 70.176 68.868 -0.058 0.000 1.118 199 T HN 0.793 nan 8.240 nan 0.000 0.497 200 Y N 0.199 120.452 120.300 -0.079 0.000 2.499 200 Y HA 0.720 5.270 4.550 -0.001 0.000 0.347 200 Y C -1.087 174.717 175.900 -0.158 0.000 0.987 200 Y CA -0.779 57.273 58.100 -0.080 0.000 1.044 200 Y CB 2.099 40.517 38.460 -0.070 0.000 1.245 200 Y HN 0.895 nan 8.280 nan 0.000 0.461 201 E N 1.894 121.309 120.200 -1.309 0.000 2.366 201 E HA 0.504 4.853 4.350 -0.001 0.000 0.278 201 E C -0.726 175.138 176.600 -1.226 0.000 0.923 201 E CA -0.656 54.997 56.400 -1.244 0.000 0.761 201 E CB 2.040 30.837 29.700 -1.505 0.000 1.231 201 E HN 0.900 nan 8.360 nan 0.000 0.443 202 G N 1.138 109.562 108.800 -0.627 0.000 2.651 202 G HA2 0.358 4.318 3.960 -0.001 0.000 0.260 202 G HA3 0.358 4.318 3.960 -0.001 0.000 0.260 202 G C 0.005 174.962 174.900 0.095 0.000 1.216 202 G CA -0.565 44.443 45.100 -0.153 0.000 0.913 202 G HN 0.477 nan 8.290 nan 0.000 0.535 203 I N 0.366 121.016 120.570 0.134 0.000 2.692 203 I HA -0.013 4.156 4.170 -0.001 0.000 0.284 203 I C 0.348 176.553 176.117 0.147 0.000 1.159 203 I CA 0.100 61.485 61.300 0.142 0.000 1.423 203 I CB 0.810 38.878 38.000 0.113 0.000 1.380 203 I HN 0.183 nan 8.210 nan 0.000 0.580 204 Q N 6.360 126.193 119.800 0.055 0.000 2.361 204 Q HA 0.266 4.606 4.340 -0.001 0.000 0.250 204 Q C -0.703 175.280 176.000 -0.028 0.000 1.023 204 Q CA -0.209 55.560 55.803 -0.057 0.000 0.915 204 Q CB 1.113 29.662 28.738 -0.315 0.000 1.238 204 Q HN 0.450 nan 8.270 nan 0.000 0.451 205 K N 0.999 121.418 120.400 0.033 0.000 2.280 205 K HA 0.304 4.624 4.320 -0.001 0.000 0.234 205 K C 0.839 177.491 176.600 0.087 0.000 1.028 205 K CA -0.851 55.465 56.287 0.048 0.000 0.882 205 K CB 0.980 33.521 32.500 0.068 0.000 1.194 205 K HN 0.049 nan 8.250 nan 0.000 0.458 206 K N 1.276 121.731 120.400 0.092 0.000 2.127 206 K HA -0.246 4.074 4.320 -0.001 0.000 0.208 206 K C 1.713 178.520 176.600 0.345 0.000 1.047 206 K CA 1.796 58.178 56.287 0.159 0.000 0.927 206 K CB 0.016 32.521 32.500 0.008 0.000 0.716 206 K HN 0.650 nan 8.250 nan 0.000 0.450 207 E N -0.604 119.736 120.200 0.234 0.000 2.077 207 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 207 E C 0.779 177.563 176.600 0.307 0.000 0.989 207 E CA 1.700 58.271 56.400 0.285 0.000 0.800 207 E CB -0.019 29.784 29.700 0.171 0.000 0.746 207 E HN 0.548 nan 8.360 nan 0.000 0.452 208 T N -2.522 112.174 114.554 0.237 0.000 3.235 208 T HA 0.429 4.779 4.350 -0.001 0.000 0.251 208 T C 0.812 175.686 174.700 0.290 0.000 1.060 208 T CA 0.254 62.492 62.100 0.231 0.000 0.949 208 T CB 0.883 69.879 68.868 0.213 0.000 1.020 208 T HN 0.146 nan 8.240 nan 0.000 0.564 209 A N 0.552 123.538 122.820 0.277 0.000 2.430 209 A HA 0.358 4.678 4.320 -0.001 0.000 0.243 209 A C 0.856 178.447 177.584 0.012 0.000 1.254 209 A CA -0.509 51.665 52.037 0.228 0.000 0.914 209 A CB -0.038 19.047 19.000 0.142 0.000 0.998 209 A HN 0.400 nan 8.150 nan 0.000 0.515 210 K N 1.062 121.231 120.400 -0.385 0.000 2.448 210 K HA 0.240 4.560 4.320 -0.001 0.000 0.278 210 K C -0.697 175.506 176.600 -0.662 0.000 1.009 210 K CA -0.055 55.598 56.287 -1.057 0.000 0.995 210 K CB 0.221 32.158 32.500 -0.937 0.000 0.917 210 K HN 0.375 nan 8.250 nan 0.000 0.481 211 I N 3.797 123.934 120.570 -0.721 0.000 2.556 211 I HA -0.090 4.080 4.170 -0.001 0.000 0.284 211 I C 0.631 176.226 176.117 -0.870 0.000 1.114 211 I CA -0.120 60.654 61.300 -0.876 0.000 1.418 211 I CB 0.369 37.800 38.000 -0.947 0.000 1.394 211 I HN 0.507 nan 8.210 nan 0.000 0.552 212 N N 6.084 124.240 118.700 -0.906 0.000 2.420 212 N HA 0.087 4.827 4.740 -0.001 0.000 0.249 212 N C 0.081 175.303 175.510 -0.481 0.000 1.033 212 N CA -0.225 52.486 53.050 -0.565 0.000 0.944 212 N CB 0.472 38.660 38.487 -0.499 0.000 1.113 212 N HN 0.462 nan 8.380 nan 0.000 0.502 213 W N 0.915 122.130 121.300 -0.141 0.000 2.937 213 W HA 0.061 4.721 4.660 -0.001 0.000 0.245 213 W C 0.628 177.126 176.519 -0.035 0.000 1.306 213 W CA -0.366 56.944 57.345 -0.059 0.000 1.470 213 W CB 0.350 29.803 29.460 -0.011 0.000 1.132 213 W HN 0.471 nan 8.180 nan 0.000 0.675 214 D N 1.134 121.591 120.400 0.094 0.000 2.741 214 D HA 0.118 4.757 4.640 -0.001 0.000 0.233 214 D C -0.464 175.834 176.300 -0.003 0.000 1.160 214 D CA 0.411 54.447 54.000 0.060 0.000 1.003 214 D CB -0.392 40.432 40.800 0.040 0.000 1.064 214 D HN 0.068 nan 8.370 nan 0.000 0.503 215 Q N 0.832 120.633 119.800 0.002 0.000 2.479 215 Q HA 0.294 4.633 4.340 -0.001 0.000 0.276 215 Q C -2.691 173.307 176.000 -0.003 0.000 0.989 215 Q CA -1.933 53.853 55.803 -0.027 0.000 0.864 215 Q CB 2.576 31.263 28.738 -0.084 0.000 1.444 215 Q HN 0.088 nan 8.270 nan 0.000 0.388 216 P HA -0.034 nan 4.420 nan 0.000 0.266 216 P C -0.071 177.243 177.300 0.023 0.000 1.195 216 P CA 0.430 63.532 63.100 0.004 0.000 0.768 216 P CB 0.575 32.278 31.700 0.005 0.000 0.838 217 A N 3.069 125.908 122.820 0.031 0.000 1.971 217 A HA -0.301 4.018 4.320 -0.001 0.000 0.222 217 A C 2.148 179.765 177.584 0.055 0.000 1.182 217 A CA 2.227 54.287 52.037 0.038 0.000 0.649 217 A CB -1.308 17.695 19.000 0.004 0.000 0.818 217 A HN 0.692 nan 8.150 nan 0.000 0.458 218 E N -0.393 119.839 120.200 0.052 0.000 2.051 218 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 218 E C 2.179 178.856 176.600 0.129 0.000 0.991 218 E CA 1.094 57.553 56.400 0.098 0.000 0.799 218 E CB -0.300 29.440 29.700 0.068 0.000 0.748 218 E HN 0.556 nan 8.360 nan 0.000 0.449 219 A N 1.128 123.995 122.820 0.079 0.000 1.933 219 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 219 A C 2.174 179.800 177.584 0.071 0.000 1.175 219 A CA 1.316 53.398 52.037 0.075 0.000 0.628 219 A CB -0.622 18.405 19.000 0.045 0.000 0.814 219 A HN 0.356 nan 8.150 nan 0.000 0.444 220 I N -1.190 119.397 120.570 0.028 0.000 2.226 220 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 220 I C 2.536 178.690 176.117 0.063 0.000 1.100 220 I CA 1.893 63.179 61.300 -0.022 0.000 1.374 220 I CB -0.647 37.299 38.000 -0.090 0.000 1.057 220 I HN 0.595 nan 8.210 nan 0.000 0.413 221 H N 1.916 120.985 119.070 -0.003 0.000 2.319 221 H HA -0.181 4.374 4.556 -0.001 0.000 0.299 221 H C 2.034 177.368 175.328 0.010 0.000 1.092 221 H CA 2.110 58.157 56.048 -0.001 0.000 1.302 221 H CB -0.166 29.590 29.762 -0.010 0.000 1.373 221 H HN 0.200 nan 8.280 nan 0.000 0.497 222 N N 0.004 118.619 118.700 -0.141 0.000 2.166 222 N HA -0.192 4.548 4.740 -0.001 0.000 0.186 222 N C 1.991 177.423 175.510 -0.130 0.000 1.019 222 N CA 1.191 54.136 53.050 -0.175 0.000 0.856 222 N CB -0.689 37.795 38.487 -0.004 0.000 0.993 222 N HN 0.582 nan 8.380 nan 0.000 0.426 223 W N 1.973 123.145 121.300 -0.213 0.000 2.355 223 W HA -0.055 4.604 4.660 -0.000 0.000 0.309 223 W C 1.792 178.156 176.519 -0.258 0.000 1.206 223 W CA 0.775 57.970 57.345 -0.250 0.000 1.284 223 W CB -0.373 28.938 29.460 -0.248 0.000 1.145 223 W HN -0.027 nan 8.180 nan 0.000 0.502 224 I N 1.344 121.874 120.570 -0.066 0.000 2.163 224 I HA -0.382 3.788 4.170 -0.001 0.000 0.243 224 I C 2.748 178.737 176.117 -0.213 0.000 1.085 224 I CA 2.108 63.334 61.300 -0.125 0.000 1.347 224 I CB -0.631 37.369 38.000 0.001 0.000 1.044 224 I HN -0.005 nan 8.210 nan 0.000 0.408 225 R N 1.190 121.540 120.500 -0.251 0.000 2.153 225 R HA -0.004 4.336 4.340 -0.001 0.000 0.218 225 R C 2.031 178.177 176.300 -0.258 0.000 1.072 225 R CA 1.352 57.315 56.100 -0.229 0.000 0.990 225 R CB -0.864 29.256 30.300 -0.300 0.000 0.889 225 R HN 0.312 nan 8.270 nan 0.000 0.452 226 G N 0.494 109.077 108.800 -0.361 0.000 2.848 226 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.208 226 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.208 226 G C 0.714 175.275 174.900 -0.565 0.000 1.152 226 G CA -0.051 44.778 45.100 -0.452 0.000 0.789 226 G HN 0.330 nan 8.290 nan 0.000 0.531 227 N N 0.450 118.840 118.700 -0.517 0.000 2.238 227 N HA 0.032 4.771 4.740 -0.001 0.000 0.235 227 N C -0.838 174.545 175.510 -0.211 0.000 1.209 227 N CA -0.163 52.615 53.050 -0.453 0.000 0.879 227 N CB 1.001 39.138 38.487 -0.582 0.000 1.136 227 N HN 0.087 nan 8.380 nan 0.000 0.517 228 D N 1.386 121.700 120.400 -0.144 0.000 2.494 228 D HA 0.215 4.854 4.640 -0.001 0.000 0.217 228 D C 0.669 177.005 176.300 0.060 0.000 1.153 228 D CA 0.390 54.414 54.000 0.040 0.000 0.954 228 D CB 0.305 41.143 40.800 0.064 0.000 1.034 228 D HN 0.075 nan 8.370 nan 0.000 0.518 229 K N 1.036 121.507 120.400 0.117 0.000 1.927 229 K HA 0.017 4.337 4.320 -0.001 0.000 0.127 229 K C -0.916 175.768 176.600 0.139 0.000 2.420 229 K CA -0.049 56.321 56.287 0.138 0.000 1.187 229 K CB 0.335 32.818 32.500 -0.029 0.000 2.694 229 K HN 0.125 nan 8.250 nan 0.000 0.406 230 V N 3.756 123.680 119.914 0.017 0.000 2.444 230 V HA 0.317 4.437 4.120 -0.001 0.000 0.294 230 V C -2.124 173.915 176.094 -0.091 0.000 1.022 230 V CA -1.163 61.125 62.300 -0.021 0.000 0.850 230 V CB 1.609 33.397 31.823 -0.058 0.000 0.992 230 V HN 0.180 nan 8.190 nan 0.000 0.426 231 P HA 0.224 nan 4.420 nan 0.000 0.257 231 P C 0.565 177.896 177.300 0.052 0.000 1.241 231 P CA 0.608 63.702 63.100 -0.010 0.000 0.816 231 P CB 0.662 32.355 31.700 -0.013 0.000 1.150 232 G N 0.388 109.204 108.800 0.026 0.000 3.383 232 G HA2 0.144 4.103 3.960 -0.001 0.000 0.685 232 G HA3 0.144 4.103 3.960 -0.001 0.000 0.685 232 G C -0.137 174.746 174.900 -0.028 0.000 1.104 232 G CA -0.524 44.566 45.100 -0.017 0.000 0.957 232 G HN 0.396 nan 8.290 nan 0.000 0.461 233 A N 4.045 126.775 122.820 -0.150 0.000 2.425 233 A HA 0.786 5.105 4.320 -0.001 0.000 0.249 233 A C 0.625 178.171 177.584 -0.064 0.000 1.084 233 A CA 0.721 52.716 52.037 -0.070 0.000 0.781 233 A CB 0.362 19.318 19.000 -0.072 0.000 1.019 233 A HN 2.039 nan 8.150 nan 0.000 0.490 234 W N 0.135 121.328 121.300 -0.177 0.000 3.042 234 W HA 0.748 5.407 4.660 -0.001 0.000 0.342 234 W C -1.250 175.175 176.519 -0.156 0.000 1.240 234 W CA -0.358 56.802 57.345 -0.308 0.000 1.166 234 W CB 1.002 30.323 29.460 -0.232 0.000 1.469 234 W HN 0.783 nan 8.180 nan 0.000 0.579 235 T N 0.931 115.581 114.554 0.160 0.000 2.889 235 T HA 0.187 4.537 4.350 -0.001 0.000 0.315 235 T C -1.471 173.452 174.700 0.371 0.000 1.291 235 T CA -0.386 61.845 62.100 0.218 0.000 1.028 235 T CB 1.964 71.101 68.868 0.450 0.000 1.235 235 T HN 0.388 nan 8.240 nan 0.000 0.491 236 E N 1.571 121.979 120.200 0.347 0.000 2.194 236 E HA 0.616 4.966 4.350 -0.001 0.000 0.284 236 E C -0.512 176.193 176.600 0.175 0.000 1.035 236 E CA -0.193 56.368 56.400 0.268 0.000 0.836 236 E CB 1.395 31.244 29.700 0.248 0.000 1.070 236 E HN 0.792 nan 8.360 nan 0.000 0.401 237 A N 1.304 124.211 122.820 0.146 0.000 2.590 237 A HA 0.366 4.686 4.320 -0.001 0.000 0.296 237 A C -0.241 177.426 177.584 0.139 0.000 1.050 237 A CA -0.478 51.630 52.037 0.119 0.000 0.697 237 A CB 0.372 19.433 19.000 0.101 0.000 1.277 237 A HN 0.695 nan 8.150 nan 0.000 0.411 238 C N 0.711 120.096 119.300 0.142 0.000 4.365 238 C HA 0.072 4.532 4.460 -0.001 0.000 0.299 238 C C 1.817 176.878 174.990 0.117 0.000 1.409 238 C CA 1.165 60.280 59.018 0.162 0.000 2.007 238 C CB -2.275 25.627 27.740 0.269 0.000 1.264 238 C HN 2.976 nan 8.230 nan 0.000 0.777 239 G N -0.117 108.739 108.800 0.093 0.000 2.143 239 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.248 239 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.248 239 G C -0.230 174.705 174.900 0.057 0.000 0.991 239 G CA 1.340 46.481 45.100 0.068 0.000 0.689 239 G HN 1.755 nan 8.290 nan 0.000 0.522 240 Q N -1.840 118.002 119.800 0.071 0.000 2.687 240 Q HA 0.560 4.900 4.340 -0.001 0.000 0.295 240 Q C -1.058 174.977 176.000 0.057 0.000 0.920 240 Q CA -1.239 54.590 55.803 0.043 0.000 0.766 240 Q CB 0.849 29.611 28.738 0.040 0.000 1.467 240 Q HN 0.150 nan 8.270 nan 0.000 0.415 241 K N 1.358 121.746 120.400 -0.021 0.000 2.383 241 K HA 0.344 4.664 4.320 -0.001 0.000 0.286 241 K C -0.667 175.927 176.600 -0.010 0.000 1.051 241 K CA 0.017 56.285 56.287 -0.031 0.000 0.974 241 K CB 0.531 32.792 32.500 -0.398 0.000 0.968 241 K HN 0.370 nan 8.250 nan 0.000 0.475 242 L N 3.153 124.384 121.223 0.014 0.000 2.287 242 L HA 0.256 4.595 4.340 -0.001 0.000 0.287 242 L C -0.100 176.507 176.870 -0.438 0.000 1.022 242 L CA -0.514 54.239 54.840 -0.145 0.000 0.814 242 L CB 1.762 43.745 42.059 -0.128 0.000 1.217 242 L HN 0.618 nan 8.230 nan 0.000 0.420 243 T N 3.563 117.910 114.554 -0.345 0.000 2.795 243 T HA 0.529 4.879 4.350 -0.001 0.000 0.282 243 T C -0.454 173.922 174.700 -0.541 0.000 0.980 243 T CA -0.157 61.673 62.100 -0.450 0.000 1.012 243 T CB 0.645 69.361 68.868 -0.254 0.000 0.936 243 T HN 0.151 nan 8.240 nan 0.000 0.457 244 F N 2.600 122.276 119.950 -0.457 0.000 2.469 244 F HA 0.673 5.200 4.527 -0.001 0.000 0.332 244 F C -0.316 175.067 175.800 -0.694 0.000 1.103 244 F CA -1.171 56.597 58.000 -0.386 0.000 0.979 244 F CB 1.297 40.217 39.000 -0.133 0.000 1.137 244 F HN 0.466 nan 8.300 nan 0.000 0.463 245 F N 0.602 120.696 119.950 0.241 0.000 2.603 245 F HA 0.377 4.903 4.527 -0.000 0.000 0.317 245 F C -0.130 175.725 175.800 0.091 0.000 1.066 245 F CA -1.364 56.708 58.000 0.120 0.000 0.941 245 F CB 1.414 40.463 39.000 0.081 0.000 1.291 245 F HN 0.420 nan 8.300 nan 0.000 0.472 246 N N 0.768 119.622 118.700 0.257 0.000 2.726 246 N HA -0.197 4.543 4.740 -0.001 0.000 0.253 246 N C -0.503 175.079 175.510 0.121 0.000 1.059 246 N CA 0.501 53.645 53.050 0.157 0.000 0.701 246 N CB -1.110 37.460 38.487 0.138 0.000 0.899 246 N HN 0.548 nan 8.380 nan 0.000 0.548 247 S N -0.325 115.453 115.700 0.129 0.000 2.564 247 S HA 0.483 4.953 4.470 -0.001 0.000 0.278 247 S C 0.386 175.115 174.600 0.216 0.000 1.333 247 S CA 0.310 58.605 58.200 0.159 0.000 1.048 247 S CB 1.215 64.546 63.200 0.218 0.000 0.900 247 S HN 0.408 nan 8.310 nan 0.000 0.505 248 T N 3.680 118.275 114.554 0.067 0.000 2.883 248 T HA 0.489 4.839 4.350 -0.001 0.000 0.301 248 T C 0.393 174.895 174.700 -0.329 0.000 1.158 248 T CA -0.687 61.345 62.100 -0.113 0.000 1.007 248 T CB 0.946 69.785 68.868 -0.049 0.000 1.186 248 T HN 0.567 nan 8.240 nan 0.000 0.499 249 L N 2.414 123.336 121.223 -0.502 0.000 2.585 249 L HA 0.356 4.696 4.340 -0.001 0.000 0.226 249 L C 0.980 177.733 176.870 -0.195 0.000 1.113 249 L CA -0.000 54.625 54.840 -0.358 0.000 0.876 249 L CB 0.072 41.896 42.059 -0.391 0.000 1.072 249 L HN 0.534 nan 8.230 nan 0.000 0.468 250 N N 0.460 119.067 118.700 -0.154 0.000 2.739 250 N HA -0.032 4.707 4.740 -0.001 0.000 0.266 250 N C 0.986 176.448 175.510 -0.079 0.000 1.168 250 N CA 0.235 53.229 53.050 -0.093 0.000 1.055 250 N CB 0.375 38.823 38.487 -0.064 0.000 1.393 250 N HN 0.107 nan 8.380 nan 0.000 0.514 251 T N -1.355 113.150 114.554 -0.083 0.000 3.069 251 T HA 0.131 4.480 4.350 -0.001 0.000 0.252 251 T C 0.728 175.400 174.700 -0.048 0.000 1.053 251 T CA -0.475 61.581 62.100 -0.073 0.000 0.964 251 T CB -0.232 68.575 68.868 -0.101 0.000 1.005 251 T HN 0.261 nan 8.240 nan 0.000 0.532 252 S N 1.332 117.007 115.700 -0.041 0.000 2.784 252 S HA 0.320 4.790 4.470 -0.001 0.000 0.322 252 S C 1.732 176.321 174.600 -0.018 0.000 1.234 252 S CA 1.085 59.270 58.200 -0.026 0.000 1.064 252 S CB -0.969 62.217 63.200 -0.023 0.000 0.787 252 S HN 1.274 nan 8.310 nan 0.000 0.506 253 G N 3.371 112.164 108.800 -0.012 0.000 2.184 253 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.264 253 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.264 253 G C -0.096 174.801 174.900 -0.005 0.000 0.975 253 G CA 0.207 45.303 45.100 -0.006 0.000 0.642 253 G HN 0.670 nan 8.290 nan 0.000 0.536 254 L N 1.543 122.760 121.223 -0.011 0.000 2.349 254 L HA 0.661 5.001 4.340 -0.001 0.000 0.275 254 L C 1.164 178.034 176.870 -0.001 0.000 1.115 254 L CA -0.004 54.830 54.840 -0.010 0.000 0.820 254 L CB 1.347 43.392 42.059 -0.023 0.000 1.135 254 L HN 0.240 nan 8.230 nan 0.000 0.445 255 S N 0.853 116.557 115.700 0.007 0.000 2.585 255 S HA 0.235 4.705 4.470 -0.001 0.000 0.273 255 S C 0.759 175.373 174.600 0.024 0.000 1.339 255 S CA -0.038 58.171 58.200 0.016 0.000 1.028 255 S CB 0.442 63.653 63.200 0.018 0.000 0.906 255 S HN 0.751 nan 8.310 nan 0.000 0.528 256 T N 1.454 116.031 114.554 0.039 0.000 3.258 256 T HA 0.286 4.635 4.350 -0.001 0.000 0.263 256 T C 0.186 174.921 174.700 0.057 0.000 0.983 256 T CA -0.733 61.404 62.100 0.062 0.000 0.907 256 T CB -0.295 68.637 68.868 0.106 0.000 1.096 256 T HN 0.698 nan 8.240 nan 0.000 0.556 257 Q N 1.047 120.872 119.800 0.041 0.000 2.500 257 Q HA 0.625 4.965 4.340 -0.001 0.000 0.215 257 Q C 0.928 176.952 176.000 0.040 0.000 1.062 257 Q CA 0.103 55.926 55.803 0.034 0.000 0.996 257 Q CB -0.234 28.520 28.738 0.028 0.000 1.239 257 Q HN 0.547 nan 8.270 nan 0.000 0.578 258 G N -0.549 108.267 108.800 0.027 0.000 2.512 258 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.210 258 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.210 258 G C -1.270 173.632 174.900 0.003 0.000 1.295 258 G CA -0.279 44.838 45.100 0.028 0.000 0.934 258 G HN 0.991 nan 8.290 nan 0.000 0.554 259 E N 0.428 120.626 120.200 -0.004 0.000 2.259 259 E HA 0.602 4.952 4.350 -0.001 0.000 0.281 259 E C 0.813 177.419 176.600 0.010 0.000 1.027 259 E CA 0.024 56.356 56.400 -0.114 0.000 0.838 259 E CB 0.929 30.354 29.700 -0.459 0.000 1.066 259 E HN 1.236 nan 8.360 nan 0.000 0.401 260 A N 4.432 127.241 122.820 -0.019 0.000 2.425 260 A HA 0.292 4.612 4.320 -0.001 0.000 0.242 260 A C -0.580 177.093 177.584 0.147 0.000 1.077 260 A CA -0.182 51.881 52.037 0.044 0.000 0.781 260 A CB 0.315 19.314 19.000 -0.002 0.000 1.020 260 A HN 0.702 nan 8.150 nan 0.000 0.494 261 L N 2.973 124.279 121.223 0.138 0.000 2.457 261 L HA 0.402 4.742 4.340 -0.001 0.000 0.266 261 L C -2.567 174.328 176.870 0.041 0.000 0.979 261 L CA -2.094 52.844 54.840 0.162 0.000 0.857 261 L CB 2.390 44.472 42.059 0.038 0.000 1.213 261 L HN 0.424 nan 8.230 nan 0.000 0.418 262 P HA 0.305 nan 4.420 nan 0.000 0.271 262 P C -0.993 176.279 177.300 -0.047 0.000 1.216 262 P CA 0.163 63.255 63.100 -0.012 0.000 0.771 262 P CB 0.828 32.538 31.700 0.017 0.000 0.864 263 I N 5.152 125.641 120.570 -0.136 0.000 2.503 263 I HA 0.267 4.437 4.170 -0.001 0.000 0.282 263 I C -2.301 173.682 176.117 -0.223 0.000 1.059 263 I CA -2.391 58.787 61.300 -0.204 0.000 1.081 263 I CB 1.908 39.646 38.000 -0.436 0.000 1.210 263 I HN 0.147 nan 8.210 nan 0.000 0.450 264 P HA 0.130 nan 4.420 nan 0.000 0.261 264 P C 0.937 178.179 177.300 -0.096 0.000 1.183 264 P CA 0.862 63.920 63.100 -0.070 0.000 0.761 264 P CB 0.574 32.275 31.700 0.002 0.000 0.785 265 G N 2.148 110.898 108.800 -0.083 0.000 2.279 265 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.223 265 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.223 265 G C 0.378 175.242 174.900 -0.059 0.000 1.015 265 G CA -0.049 45.047 45.100 -0.008 0.000 0.621 265 G HN 0.861 nan 8.290 nan 0.000 0.506 266 A N 0.504 123.092 122.820 -0.387 0.000 2.363 266 A HA 0.633 4.952 4.320 -0.001 0.000 0.270 266 A C 1.077 178.597 177.584 -0.107 0.000 1.121 266 A CA 0.876 52.680 52.037 -0.389 0.000 0.800 266 A CB 0.177 18.558 19.000 -1.031 0.000 1.052 266 A HN 0.497 nan 8.150 nan 0.000 0.493 267 H N 1.748 120.801 119.070 -0.028 0.000 2.321 267 H HA -0.096 4.460 4.556 -0.001 0.000 0.295 267 H C 0.125 175.381 175.328 -0.120 0.000 1.102 267 H CA 1.853 57.884 56.048 -0.028 0.000 1.266 267 H CB 0.263 30.053 29.762 0.047 0.000 1.363 267 H HN 0.574 nan 8.280 nan 0.000 0.492 268 R N -0.922 119.525 120.500 -0.087 0.000 2.673 268 R HA 0.171 4.510 4.340 -0.001 0.000 0.281 268 R C -1.897 174.274 176.300 -0.215 0.000 0.991 268 R CA -1.695 54.224 56.100 -0.301 0.000 0.896 268 R CB 1.874 31.729 30.300 -0.741 0.000 1.201 268 R HN 0.084 nan 8.270 nan 0.000 0.457 269 P HA -0.175 nan 4.420 nan 0.000 0.212 269 P C 0.021 177.300 177.300 -0.035 0.000 1.174 269 P CA 1.558 64.580 63.100 -0.130 0.000 0.934 269 P CB 0.147 31.788 31.700 -0.098 0.000 0.791 270 G N -2.229 106.624 108.800 0.088 0.000 2.906 270 G HA2 0.068 4.028 3.960 -0.001 0.000 0.686 270 G HA3 0.068 4.028 3.960 -0.001 0.000 0.686 270 G C -1.337 173.638 174.900 0.126 0.000 1.170 270 G CA -0.590 44.650 45.100 0.234 0.000 0.775 270 G HN 0.337 nan 8.290 nan 0.000 0.630 271 V N 2.927 122.929 119.914 0.146 0.000 2.513 271 V HA 0.700 4.819 4.120 -0.001 0.000 0.299 271 V C 0.536 176.685 176.094 0.092 0.000 1.035 271 V CA -0.704 61.665 62.300 0.114 0.000 0.889 271 V CB 1.917 33.810 31.823 0.116 0.000 0.988 271 V HN 1.158 nan 8.190 nan 0.000 0.440 272 V N 6.709 126.715 119.914 0.153 0.000 2.387 272 V HA 0.368 4.487 4.120 -0.001 0.000 0.260 272 V C 0.675 176.854 176.094 0.143 0.000 1.054 272 V CA 0.334 62.739 62.300 0.176 0.000 0.967 272 V CB 0.649 32.701 31.823 0.382 0.000 1.036 272 V HN 1.061 nan 8.190 nan 0.000 0.481 273 T N 1.679 116.288 114.554 0.091 0.000 2.938 273 T HA 0.386 4.735 4.350 -0.001 0.000 0.285 273 T C 0.952 175.694 174.700 0.070 0.000 1.028 273 T CA -0.740 61.403 62.100 0.071 0.000 1.005 273 T CB 1.639 70.532 68.868 0.043 0.000 1.157 273 T HN 0.577 nan 8.240 nan 0.000 0.550 274 K N -0.077 120.357 120.400 0.057 0.000 2.504 274 K HA 0.105 4.425 4.320 -0.001 0.000 0.195 274 K C 1.406 178.032 176.600 0.043 0.000 1.036 274 K CA 1.022 57.342 56.287 0.054 0.000 0.984 274 K CB -0.464 32.062 32.500 0.044 0.000 0.788 274 K HN 0.615 nan 8.250 nan 0.000 0.488 275 A N 0.649 123.489 122.820 0.034 0.000 2.390 275 A HA 0.465 4.784 4.320 -0.001 0.000 0.232 275 A C 0.751 178.348 177.584 0.021 0.000 1.233 275 A CA 0.394 52.445 52.037 0.023 0.000 0.907 275 A CB 0.308 19.314 19.000 0.010 0.000 0.967 275 A HN 0.607 nan 8.150 nan 0.000 0.512 276 G N -1.156 107.661 108.800 0.028 0.000 2.293 276 G HA2 0.288 4.248 3.960 -0.001 0.000 0.282 276 G HA3 0.288 4.248 3.960 -0.001 0.000 0.282 276 G C -1.267 173.632 174.900 -0.003 0.000 1.299 276 G CA -0.316 44.796 45.100 0.020 0.000 1.018 276 G HN 1.033 nan 8.290 nan 0.000 0.478 277 L N 1.311 122.503 121.223 -0.052 0.000 2.262 277 L HA 0.685 5.024 4.340 -0.001 0.000 0.288 277 L C 0.303 177.092 176.870 -0.136 0.000 1.035 277 L CA -0.938 53.843 54.840 -0.098 0.000 0.820 277 L CB 0.630 42.575 42.059 -0.190 0.000 1.204 277 L HN 0.519 nan 8.230 nan 0.000 0.424 278 I N 6.225 126.733 120.570 -0.103 0.000 2.588 278 I HA 0.193 4.363 4.170 -0.001 0.000 0.283 278 I C 0.076 176.060 176.117 -0.221 0.000 1.119 278 I CA 0.126 61.313 61.300 -0.188 0.000 1.419 278 I CB 0.673 38.572 38.000 -0.169 0.000 1.394 278 I HN 0.619 nan 8.210 nan 0.000 0.562 279 L N 5.916 126.936 121.223 -0.339 0.000 2.350 279 L HA 0.558 4.898 4.340 -0.001 0.000 0.260 279 L C -1.118 175.536 176.870 -0.360 0.000 1.015 279 L CA -0.672 54.066 54.840 -0.169 0.000 0.821 279 L CB 2.244 44.338 42.059 0.059 0.000 1.370 279 L HN 0.245 nan 8.230 nan 0.000 0.416 280 F N -0.352 119.671 119.950 0.121 0.000 2.540 280 F HA 0.669 5.196 4.527 -0.000 0.000 0.317 280 F C 0.788 176.697 175.800 0.182 0.000 1.104 280 F CA -0.610 57.457 58.000 0.113 0.000 0.913 280 F CB 1.984 41.033 39.000 0.083 0.000 1.170 280 F HN 0.421 nan 8.300 nan 0.000 0.450 281 G N 0.613 109.562 108.800 0.248 0.000 2.557 281 G HA2 0.150 4.110 3.960 -0.001 0.000 0.292 281 G HA3 0.150 4.110 3.960 -0.001 0.000 0.292 281 G C 0.530 175.446 174.900 0.026 0.000 1.237 281 G CA -0.690 44.502 45.100 0.154 0.000 0.978 281 G HN 0.709 nan 8.290 nan 0.000 0.498 282 N N -0.594 118.068 118.700 -0.062 0.000 2.571 282 N HA -0.058 4.682 4.740 -0.001 0.000 0.189 282 N C 0.622 175.893 175.510 -0.399 0.000 1.154 282 N CA 1.137 53.998 53.050 -0.315 0.000 0.907 282 N CB 0.247 38.689 38.487 -0.076 0.000 0.977 282 N HN 0.505 nan 8.380 nan 0.000 0.449 283 D N -1.812 118.457 120.400 -0.219 0.000 2.431 283 D HA 0.068 4.707 4.640 -0.001 0.000 0.213 283 D C -0.084 176.171 176.300 -0.076 0.000 1.130 283 D CA -0.361 53.561 54.000 -0.130 0.000 0.834 283 D CB -0.267 40.502 40.800 -0.051 0.000 0.985 283 D HN -0.027 nan 8.370 nan 0.000 0.504 284 D N -0.039 120.315 120.400 -0.077 0.000 3.039 284 D HA -0.178 4.462 4.640 -0.001 0.000 0.222 284 D C -0.316 176.114 176.300 0.215 0.000 1.179 284 D CA 0.596 54.683 54.000 0.144 0.000 0.880 284 D CB -0.347 40.531 40.800 0.129 0.000 1.115 284 D HN 0.230 nan 8.370 nan 0.000 0.416 285 R N -0.421 120.141 120.500 0.103 0.000 2.560 285 R HA 0.539 4.878 4.340 -0.001 0.000 0.270 285 R C 0.734 177.009 176.300 -0.041 0.000 1.074 285 R CA -0.237 55.887 56.100 0.041 0.000 1.140 285 R CB 0.619 30.920 30.300 0.001 0.000 1.073 285 R HN 0.240 nan 8.270 nan 0.000 0.527 286 M N 2.655 122.160 119.600 -0.158 0.000 2.478 286 M HA 0.368 4.848 4.480 -0.001 0.000 0.327 286 M C -0.738 175.418 176.300 -0.240 0.000 1.187 286 M CA -0.906 54.175 55.300 -0.365 0.000 1.022 286 M CB 1.248 33.596 32.600 -0.421 0.000 1.629 286 M HN 0.161 nan 8.290 nan 0.000 0.461 287 L N 1.492 122.563 121.223 -0.253 0.000 2.283 287 L HA 0.825 5.165 4.340 -0.001 0.000 0.259 287 L C -1.085 175.675 176.870 -0.182 0.000 1.027 287 L CA -1.164 53.570 54.840 -0.176 0.000 0.828 287 L CB 0.580 42.590 42.059 -0.083 0.000 1.380 287 L HN 0.650 nan 8.230 nan 0.000 0.425 288 L N 0.643 121.786 121.223 -0.132 0.000 2.349 288 L HA 0.759 5.099 4.340 -0.001 0.000 0.278 288 L C -1.119 175.706 176.870 -0.075 0.000 0.996 288 L CA -0.322 54.452 54.840 -0.111 0.000 0.825 288 L CB 1.778 43.786 42.059 -0.085 0.000 1.243 288 L HN 0.387 nan 8.230 nan 0.000 0.412 289 V N 6.358 126.201 119.914 -0.118 0.000 2.370 289 V HA 0.338 4.458 4.120 -0.001 0.000 0.279 289 V C 0.871 176.946 176.094 -0.032 0.000 1.029 289 V CA -0.372 61.871 62.300 -0.095 0.000 0.870 289 V CB 1.268 32.922 31.823 -0.283 0.000 0.984 289 V HN 0.839 nan 8.190 nan 0.000 0.451 290 K N 3.053 123.477 120.400 0.039 0.000 2.262 290 K HA 0.154 4.474 4.320 -0.001 0.000 0.200 290 K C 0.130 176.794 176.600 0.107 0.000 1.049 290 K CA 0.632 56.956 56.287 0.062 0.000 0.979 290 K CB 0.210 32.749 32.500 0.065 0.000 0.773 290 K HN 0.622 nan 8.250 nan 0.000 0.474 291 N N 0.157 118.961 118.700 0.172 0.000 2.249 291 N HA 0.394 5.134 4.740 -0.001 0.000 0.296 291 N C -1.367 174.355 175.510 0.355 0.000 1.051 291 N CA -0.465 52.736 53.050 0.251 0.000 0.815 291 N CB 2.303 40.957 38.487 0.278 0.000 1.487 291 N HN -0.114 nan 8.380 nan 0.000 0.475 292 I N 0.819 121.596 120.570 0.345 0.000 2.693 292 I HA 0.368 4.538 4.170 -0.001 0.000 0.303 292 I C -0.487 175.845 176.117 0.357 0.000 1.025 292 I CA -0.694 60.837 61.300 0.385 0.000 1.086 292 I CB 2.101 40.328 38.000 0.378 0.000 1.268 292 I HN 0.340 nan 8.210 nan 0.000 0.440 293 Q N 4.978 124.972 119.800 0.322 0.000 2.330 293 Q HA 0.571 4.911 4.340 -0.001 0.000 0.269 293 Q C -1.496 174.596 176.000 0.153 0.000 1.022 293 Q CA -0.737 55.222 55.803 0.260 0.000 0.796 293 Q CB 2.009 30.969 28.738 0.371 0.000 1.271 293 Q HN 0.541 nan 8.270 nan 0.000 0.450 294 L N 2.220 123.515 121.223 0.121 0.000 2.439 294 L HA 0.203 4.543 4.340 -0.001 0.000 0.261 294 L C 1.502 178.390 176.870 0.031 0.000 1.153 294 L CA -0.149 54.740 54.840 0.081 0.000 0.808 294 L CB 0.456 42.549 42.059 0.057 0.000 1.126 294 L HN 0.833 nan 8.230 nan 0.000 0.460 295 E N 1.079 121.280 120.200 0.002 0.000 2.171 295 E HA -0.257 4.092 4.350 -0.001 0.000 0.197 295 E C 0.888 177.468 176.600 -0.032 0.000 0.997 295 E CA 1.620 57.995 56.400 -0.041 0.000 0.810 295 E CB 0.156 29.820 29.700 -0.059 0.000 0.738 295 E HN 0.835 nan 8.360 nan 0.000 0.467 296 D N -1.383 119.008 120.400 -0.015 0.000 2.323 296 D HA 0.042 4.682 4.640 -0.001 0.000 0.239 296 D C 1.061 177.357 176.300 -0.006 0.000 1.129 296 D CA 0.720 54.712 54.000 -0.014 0.000 0.865 296 D CB 0.151 40.942 40.800 -0.014 0.000 0.913 296 D HN 0.288 nan 8.370 nan 0.000 0.517 297 G N 0.249 109.052 108.800 0.004 0.000 2.176 297 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.253 297 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.253 297 G C 0.259 175.173 174.900 0.023 0.000 0.979 297 G CA 0.151 45.259 45.100 0.014 0.000 0.641 297 G HN 0.631 nan 8.290 nan 0.000 0.530 298 K N 1.203 121.618 120.400 0.026 0.000 2.349 298 K HA 0.577 4.897 4.320 -0.001 0.000 0.289 298 K C 0.760 177.396 176.600 0.059 0.000 1.064 298 K CA -0.329 55.974 56.287 0.027 0.000 0.947 298 K CB 0.212 32.718 32.500 0.010 0.000 1.007 298 K HN 0.043 nan 8.250 nan 0.000 0.478 299 M N 6.251 125.882 119.600 0.051 0.000 2.233 299 M HA 0.373 4.852 4.480 -0.001 0.000 0.355 299 M C -0.464 175.879 176.300 0.072 0.000 1.191 299 M CA -0.251 55.093 55.300 0.073 0.000 1.101 299 M CB 0.985 33.600 32.600 0.025 0.000 1.592 299 M HN 0.917 nan 8.290 nan 0.000 0.461 300 M N 3.260 122.927 119.600 0.111 0.000 2.520 300 M HA 0.624 5.104 4.480 -0.001 0.000 0.280 300 M C -2.930 173.445 176.300 0.126 0.000 1.232 300 M CA -1.857 53.504 55.300 0.102 0.000 0.892 300 M CB 2.049 34.709 32.600 0.099 0.000 1.728 300 M HN 0.165 nan 8.290 nan 0.000 0.475 301 P HA 0.135 nan 4.420 nan 0.000 0.264 301 P C 0.328 177.705 177.300 0.129 0.000 1.193 301 P CA 0.262 63.425 63.100 0.104 0.000 0.763 301 P CB 0.781 32.528 31.700 0.077 0.000 0.810 302 A N 3.521 126.420 122.820 0.131 0.000 2.024 302 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 302 A C 2.144 179.809 177.584 0.135 0.000 1.164 302 A CA 2.200 54.317 52.037 0.133 0.000 0.643 302 A CB -1.589 17.451 19.000 0.067 0.000 0.806 302 A HN 0.606 nan 8.150 nan 0.000 0.451 303 S N 0.441 116.208 115.700 0.112 0.000 2.400 303 S HA -0.237 4.233 4.470 -0.001 0.000 0.232 303 S C 1.333 176.025 174.600 0.153 0.000 1.025 303 S CA 1.296 59.566 58.200 0.117 0.000 0.993 303 S CB -0.589 62.662 63.200 0.086 0.000 0.808 303 S HN 0.825 nan 8.310 nan 0.000 0.478 304 Q N -0.255 119.630 119.800 0.142 0.000 2.375 304 Q HA 0.436 4.776 4.340 -0.001 0.000 0.316 304 Q C 0.666 176.739 176.000 0.120 0.000 0.927 304 Q CA -0.461 55.421 55.803 0.132 0.000 1.029 304 Q CB -0.533 28.255 28.738 0.084 0.000 1.202 304 Q HN 0.493 nan 8.270 nan 0.000 0.431 305 F N 0.478 120.411 119.950 -0.027 0.000 2.134 305 F HA -0.117 4.410 4.527 -0.001 0.000 0.299 305 F C 0.761 176.358 175.800 -0.339 0.000 1.097 305 F CA 1.377 59.243 58.000 -0.223 0.000 1.264 305 F CB 0.273 39.043 39.000 -0.384 0.000 1.001 305 F HN 0.185 nan 8.300 nan 0.000 0.479 306 F N 0.556 120.560 119.950 0.090 0.000 2.692 306 F HA 0.246 4.773 4.527 -0.001 0.000 0.303 306 F C 0.618 176.412 175.800 -0.011 0.000 1.114 306 F CA -0.235 57.762 58.000 -0.006 0.000 1.361 306 F CB -0.601 38.450 39.000 0.085 0.000 1.063 306 F HN -0.228 nan 8.300 nan 0.000 0.550 307 K N 0.000 120.461 120.400 0.101 0.000 2.780 307 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 307 K CA 0.000 56.320 56.287 0.055 0.000 0.838 307 K CB 0.000 32.503 32.500 0.005 0.000 1.064 307 K HN 0.000 nan 8.250 nan 0.000 0.543