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 1tnd_1_B DATA FIRST_RESID 27 DATA SEQUENCE ARTVKLLLLG AGESGKSTIV KQMKIIHQDG YSLEECLEFI AIIYGNTLQS DATA SEQUENCE ILAIVRAMTT LNIQYGDSAR QDDARKLMHM ADTIEEGTMP KEMSDIIQRL DATA SEQUENCE WKDSGIQACF DRASEYQLND SAGYYLSDLE RLVTPGYVPT EQDVLRSRVK DATA SEQUENCE TTGIIETQFS FKDLNFRMFD VGGQRSERKK WIHCFEGVTC IIFIAALSAY DATA SEQUENCE DMVLVEDDEV NRMHESLHLF NSICNHRYFA TTSIVLFLNK KDVFSEKIKK DATA SEQUENCE AHLSICFPDY NGPNTYEDAG NYIKVQFLEL NMRRDVKEIY SHMTCATDTQ DATA SEQUENCE NVKFVFDAVT DIIIKE 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.556 177.584 -0.046 0.000 1.274 27 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 27 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 28 R N 2.377 122.837 120.500 -0.067 0.000 2.296 28 R HA 0.381 4.721 4.340 -0.001 0.000 0.323 28 R C -0.502 175.715 176.300 -0.139 0.000 1.067 28 R CA 0.261 56.304 56.100 -0.094 0.000 0.946 28 R CB 0.251 30.487 30.300 -0.106 0.000 0.991 28 R HN 0.643 nan 8.270 nan 0.000 0.448 29 T N 3.949 118.434 114.554 -0.115 0.000 2.851 29 T HA 0.160 4.510 4.350 -0.001 0.000 0.298 29 T C -0.345 174.244 174.700 -0.184 0.000 0.977 29 T CA -0.202 61.819 62.100 -0.132 0.000 1.126 29 T CB 1.090 69.918 68.868 -0.066 0.000 0.916 29 T HN 0.325 nan 8.240 nan 0.000 0.529 30 V N 4.924 124.665 119.914 -0.288 0.000 2.325 30 V HA 0.316 4.435 4.120 -0.001 0.000 0.280 30 V C 0.278 176.265 176.094 -0.179 0.000 1.016 30 V CA -0.941 61.154 62.300 -0.343 0.000 0.818 30 V CB 1.093 32.441 31.823 -0.792 0.000 1.019 30 V HN 0.753 nan 8.190 nan 0.000 0.434 31 K N 5.113 125.490 120.400 -0.038 0.000 2.292 31 K HA 0.372 4.692 4.320 -0.001 0.000 0.290 31 K C -0.816 175.851 176.600 0.112 0.000 1.083 31 K CA -0.465 55.886 56.287 0.106 0.000 0.918 31 K CB 0.512 33.082 32.500 0.118 0.000 1.089 31 K HN 0.483 nan 8.250 nan 0.000 0.473 32 L N 5.853 127.184 121.223 0.180 0.000 2.307 32 L HA 0.467 4.807 4.340 -0.001 0.000 0.284 32 L C -1.638 175.358 176.870 0.210 0.000 1.023 32 L CA -0.866 54.079 54.840 0.175 0.000 0.810 32 L CB 1.205 43.427 42.059 0.272 0.000 1.231 32 L HN 0.542 nan 8.230 nan 0.000 0.423 33 L N 5.301 126.582 121.223 0.096 0.000 2.334 33 L HA 0.565 4.905 4.340 -0.001 0.000 0.276 33 L C -0.661 176.190 176.870 -0.032 0.000 1.014 33 L CA -0.232 54.639 54.840 0.052 0.000 0.815 33 L CB 1.856 43.892 42.059 -0.038 0.000 1.268 33 L HN 0.528 nan 8.230 nan 0.000 0.428 34 L N 4.723 125.914 121.223 -0.053 0.000 2.287 34 L HA 0.591 4.930 4.340 -0.001 0.000 0.287 34 L C -0.824 175.916 176.870 -0.216 0.000 1.022 34 L CA -0.290 54.483 54.840 -0.112 0.000 0.814 34 L CB 1.099 43.124 42.059 -0.057 0.000 1.217 34 L HN 0.384 nan 8.230 nan 0.000 0.420 35 L N 2.692 123.757 121.223 -0.263 0.000 2.354 35 L HA 0.990 5.329 4.340 -0.001 0.000 0.264 35 L C 0.081 176.590 176.870 -0.601 0.000 1.008 35 L CA -0.680 53.954 54.840 -0.345 0.000 0.819 35 L CB 2.316 44.281 42.059 -0.157 0.000 1.339 35 L HN 0.720 nan 8.230 nan 0.000 0.420 36 G N 0.352 108.901 108.800 -0.419 0.000 2.328 36 G HA2 0.491 4.450 3.960 -0.001 0.000 0.299 36 G HA3 0.491 4.450 3.960 -0.001 0.000 0.299 36 G C -1.504 173.409 174.900 0.020 0.000 1.435 36 G CA -0.099 44.642 45.100 -0.598 0.000 0.865 36 G HN 0.801 nan 8.290 nan 0.000 0.601 37 A N -0.578 122.289 122.820 0.078 0.000 2.262 37 A HA 0.778 5.097 4.320 -0.001 0.000 0.273 37 A C 1.296 178.947 177.584 0.112 0.000 1.202 37 A CA 0.538 52.671 52.037 0.159 0.000 0.811 37 A CB -0.211 18.886 19.000 0.162 0.000 1.159 37 A HN 2.284 nan 8.150 nan 0.000 0.505 38 G N -1.033 107.832 108.800 0.108 0.000 2.299 38 G HA2 0.419 4.379 3.960 -0.001 0.000 0.256 38 G HA3 0.419 4.379 3.960 -0.001 0.000 0.256 38 G C 0.119 175.055 174.900 0.061 0.000 1.259 38 G CA 0.669 45.822 45.100 0.089 0.000 0.943 38 G HN 0.896 nan 8.290 nan 0.000 0.479 39 E N 0.494 120.726 120.200 0.054 0.000 3.435 39 E HA -0.273 4.077 4.350 -0.001 0.000 0.312 39 E C 1.716 178.327 176.600 0.019 0.000 0.869 39 E CA 0.698 57.120 56.400 0.036 0.000 1.112 39 E CB -1.521 28.199 29.700 0.034 0.000 1.561 39 E HN 0.731 nan 8.360 nan 0.000 0.417 40 S N -1.088 114.617 115.700 0.010 0.000 2.436 40 S HA 0.185 4.655 4.470 -0.001 0.000 0.228 40 S C 1.612 176.204 174.600 -0.012 0.000 1.014 40 S CA 0.838 59.029 58.200 -0.016 0.000 0.950 40 S CB 0.851 64.014 63.200 -0.061 0.000 0.784 40 S HN 0.875 nan 8.310 nan 0.000 0.504 41 G N 0.909 109.708 108.800 -0.002 0.000 2.200 41 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.145 41 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.145 41 G C 0.656 175.567 174.900 0.019 0.000 1.021 41 G CA 0.080 45.185 45.100 0.008 0.000 0.720 41 G HN 0.395 nan 8.290 nan 0.000 0.494 42 K N 0.790 121.194 120.400 0.006 0.000 1.991 42 K HA -0.052 4.268 4.320 -0.001 0.000 0.212 42 K C 2.489 179.102 176.600 0.023 0.000 1.049 42 K CA 1.785 58.075 56.287 0.005 0.000 0.932 42 K CB -0.311 32.179 32.500 -0.017 0.000 0.717 42 K HN 0.245 nan 8.250 nan 0.000 0.441 43 S N 0.659 116.377 115.700 0.031 0.000 2.442 43 S HA -0.092 4.378 4.470 -0.001 0.000 0.236 43 S C 1.890 176.509 174.600 0.031 0.000 1.007 43 S CA 1.397 59.622 58.200 0.042 0.000 0.965 43 S CB -0.268 62.969 63.200 0.062 0.000 0.773 43 S HN 0.341 nan 8.310 nan 0.000 0.504 44 T N 2.111 116.674 114.554 0.014 0.000 2.857 44 T HA 0.076 4.426 4.350 -0.001 0.000 0.266 44 T C 1.605 176.294 174.700 -0.018 0.000 1.048 44 T CA 0.795 62.887 62.100 -0.013 0.000 1.139 44 T CB -0.270 68.579 68.868 -0.032 0.000 0.874 44 T HN 0.269 nan 8.240 nan 0.000 0.455 45 I N 0.961 121.537 120.570 0.010 0.000 2.546 45 I HA -0.081 4.089 4.170 -0.001 0.000 0.255 45 I C 2.275 178.365 176.117 -0.045 0.000 1.163 45 I CA 0.627 61.933 61.300 0.009 0.000 1.457 45 I CB -0.423 37.640 38.000 0.106 0.000 1.092 45 I HN 0.075 nan 8.210 nan 0.000 0.434 46 V N 0.357 120.259 119.914 -0.020 0.000 2.307 46 V HA -0.277 3.842 4.120 -0.001 0.000 0.245 46 V C 2.415 178.476 176.094 -0.055 0.000 1.045 46 V CA 1.744 64.023 62.300 -0.035 0.000 1.024 46 V CB -0.777 31.050 31.823 0.006 0.000 0.651 46 V HN 0.360 nan 8.190 nan 0.000 0.449 47 K N -0.276 120.125 120.400 0.001 0.000 2.063 47 K HA -0.213 4.107 4.320 -0.001 0.000 0.208 47 K C 2.359 178.949 176.600 -0.016 0.000 1.048 47 K CA 1.434 57.761 56.287 0.066 0.000 0.928 47 K CB -0.241 32.306 32.500 0.077 0.000 0.713 47 K HN 0.434 nan 8.250 nan 0.000 0.442 48 Q N -0.014 119.729 119.800 -0.095 0.000 2.084 48 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 48 Q C 2.162 177.985 176.000 -0.294 0.000 0.978 48 Q CA 1.189 56.891 55.803 -0.170 0.000 0.844 48 Q CB -0.164 28.479 28.738 -0.159 0.000 0.898 48 Q HN 0.341 nan 8.270 nan 0.000 0.426 49 M N 0.846 120.239 119.600 -0.345 0.000 2.080 49 M HA -0.170 4.309 4.480 -0.001 0.000 0.260 49 M C 2.104 178.101 176.300 -0.505 0.000 1.068 49 M CA 1.489 56.450 55.300 -0.565 0.000 1.109 49 M CB -0.999 31.250 32.600 -0.584 0.000 1.342 49 M HN 0.143 nan 8.290 nan 0.000 0.405 50 K N 0.487 120.703 120.400 -0.308 0.000 2.009 50 K HA -0.152 4.168 4.320 -0.001 0.000 0.210 50 K C 1.908 178.367 176.600 -0.235 0.000 1.049 50 K CA 1.521 57.653 56.287 -0.258 0.000 0.929 50 K CB -0.162 32.198 32.500 -0.233 0.000 0.714 50 K HN 0.261 nan 8.250 nan 0.000 0.440 51 I N 0.691 121.169 120.570 -0.153 0.000 2.179 51 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 51 I C 2.264 178.231 176.117 -0.250 0.000 1.088 51 I CA 1.290 62.517 61.300 -0.121 0.000 1.357 51 I CB -0.231 37.723 38.000 -0.076 0.000 1.051 51 I HN 0.211 nan 8.210 nan 0.000 0.409 52 I N -0.288 120.039 120.570 -0.406 0.000 2.277 52 I HA -0.234 3.936 4.170 -0.001 0.000 0.243 52 I C 1.992 177.628 176.117 -0.802 0.000 1.094 52 I CA 1.560 62.485 61.300 -0.626 0.000 1.393 52 I CB -0.353 37.138 38.000 -0.848 0.000 1.078 52 I HN 0.224 nan 8.210 nan 0.000 0.417 53 H N -1.169 117.575 119.070 -0.544 0.000 2.740 53 H HA 0.256 4.812 4.556 -0.001 0.000 0.265 53 H C 0.683 175.799 175.328 -0.353 0.000 0.978 53 H CA -0.113 55.589 56.048 -0.578 0.000 1.198 53 H CB 0.577 29.656 29.762 -1.138 0.000 1.467 53 H HN 0.302 nan 8.280 nan 0.000 0.511 54 Q N -0.371 119.288 119.800 -0.235 0.000 3.106 54 Q HA 0.153 4.493 4.340 -0.001 0.000 0.247 54 Q C 0.047 175.973 176.000 -0.123 0.000 1.033 54 Q CA -0.768 54.953 55.803 -0.135 0.000 0.888 54 Q CB 1.083 29.736 28.738 -0.141 0.000 1.586 54 Q HN 0.230 nan 8.270 nan 0.000 0.482 55 D N 0.481 120.820 120.400 -0.102 0.000 2.332 55 D HA 0.093 4.733 4.640 -0.001 0.000 0.244 55 D C 0.562 176.809 176.300 -0.089 0.000 1.136 55 D CA 0.724 54.673 54.000 -0.083 0.000 0.884 55 D CB -0.072 40.690 40.800 -0.064 0.000 0.906 55 D HN 0.667 nan 8.370 nan 0.000 0.520 56 G N 0.797 109.528 108.800 -0.116 0.000 2.692 56 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.248 56 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.248 56 G C -0.711 174.138 174.900 -0.085 0.000 1.340 56 G CA -0.655 44.412 45.100 -0.056 0.000 0.896 56 G HN 0.249 nan 8.290 nan 0.000 0.570 57 Y N 1.099 121.369 120.300 -0.050 0.000 2.310 57 Y HA 0.532 5.082 4.550 -0.001 0.000 0.326 57 Y C 1.335 177.226 175.900 -0.015 0.000 1.151 57 Y CA 0.153 58.245 58.100 -0.014 0.000 1.195 57 Y CB 1.620 40.080 38.460 -0.002 0.000 1.210 57 Y HN 0.908 nan 8.280 nan 0.000 0.483 58 S N 2.534 118.300 115.700 0.110 0.000 2.652 58 S HA 0.176 4.646 4.470 -0.001 0.000 0.270 58 S C 0.895 175.547 174.600 0.086 0.000 1.243 58 S CA -0.819 57.416 58.200 0.060 0.000 0.999 58 S CB 1.016 64.226 63.200 0.018 0.000 0.973 58 S HN 0.735 nan 8.310 nan 0.000 0.544 59 L N 0.886 122.134 121.223 0.041 0.000 2.043 59 L HA -0.048 4.291 4.340 -0.001 0.000 0.212 59 L C 2.149 179.035 176.870 0.026 0.000 1.075 59 L CA 2.096 56.950 54.840 0.023 0.000 0.752 59 L CB -1.358 40.702 42.059 0.001 0.000 0.891 59 L HN 0.821 nan 8.230 nan 0.000 0.432 60 E N -0.012 120.201 120.200 0.022 0.000 2.106 60 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 60 E C 2.159 178.774 176.600 0.025 0.000 0.984 60 E CA 1.396 57.801 56.400 0.008 0.000 0.806 60 E CB -0.177 29.519 29.700 -0.005 0.000 0.750 60 E HN 0.623 nan 8.360 nan 0.000 0.458 61 E N -0.461 119.787 120.200 0.080 0.000 2.077 61 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 61 E C 1.971 178.744 176.600 0.289 0.000 0.989 61 E CA 1.257 57.753 56.400 0.161 0.000 0.800 61 E CB -0.095 29.763 29.700 0.263 0.000 0.746 61 E HN 0.278 nan 8.360 nan 0.000 0.452 62 C N 0.568 120.042 119.300 0.290 0.000 2.436 62 C HA -0.131 4.329 4.460 -0.001 0.000 0.277 62 C C 2.544 177.621 174.990 0.144 0.000 1.241 62 C CA 0.435 59.602 59.018 0.248 0.000 1.721 62 C CB -1.003 26.759 27.740 0.037 0.000 2.043 62 C HN 0.437 nan 8.230 nan 0.000 0.472 63 L N 0.627 121.863 121.223 0.021 0.000 2.081 63 L HA -0.230 4.110 4.340 -0.001 0.000 0.212 63 L C 2.445 179.276 176.870 -0.065 0.000 1.080 63 L CA 1.699 56.510 54.840 -0.049 0.000 0.754 63 L CB -0.780 41.251 42.059 -0.046 0.000 0.893 63 L HN 0.494 nan 8.230 nan 0.000 0.433 64 E N -0.839 119.305 120.200 -0.092 0.000 2.418 64 E HA -0.143 4.207 4.350 -0.001 0.000 0.197 64 E C 1.741 178.179 176.600 -0.269 0.000 1.026 64 E CA 0.658 56.938 56.400 -0.201 0.000 0.862 64 E CB 0.051 29.578 29.700 -0.288 0.000 0.799 64 E HN 0.383 nan 8.360 nan 0.000 0.518 65 F N -0.032 119.869 119.950 -0.083 0.000 2.615 65 F HA 0.088 4.615 4.527 -0.000 0.000 0.297 65 F C 1.717 177.419 175.800 -0.163 0.000 1.124 65 F CA 0.243 58.185 58.000 -0.096 0.000 1.451 65 F CB 0.013 38.954 39.000 -0.098 0.000 1.103 65 F HN 0.004 nan 8.300 nan 0.000 0.569 66 I N -0.094 120.433 120.570 -0.072 0.000 2.163 66 I HA -0.360 3.810 4.170 -0.001 0.000 0.243 66 I C 2.609 178.478 176.117 -0.413 0.000 1.085 66 I CA 1.483 62.607 61.300 -0.292 0.000 1.347 66 I CB -0.599 37.227 38.000 -0.291 0.000 1.044 66 I HN 0.105 nan 8.210 nan 0.000 0.408 67 A N 0.519 123.219 122.820 -0.200 0.000 1.969 67 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 67 A C 2.264 179.820 177.584 -0.047 0.000 1.169 67 A CA 1.246 53.227 52.037 -0.095 0.000 0.635 67 A CB -0.648 18.326 19.000 -0.043 0.000 0.810 67 A HN 0.399 nan 8.150 nan 0.000 0.445 68 I N -0.665 119.881 120.570 -0.039 0.000 2.193 68 I HA -0.206 3.963 4.170 -0.001 0.000 0.240 68 I C 2.274 178.384 176.117 -0.013 0.000 1.084 68 I CA 1.180 62.495 61.300 0.026 0.000 1.365 68 I CB -0.401 37.669 38.000 0.116 0.000 1.064 68 I HN 0.253 nan 8.210 nan 0.000 0.410 69 I N 0.126 120.637 120.570 -0.099 0.000 2.118 69 I HA -0.358 3.812 4.170 -0.001 0.000 0.241 69 I C 2.570 178.544 176.117 -0.237 0.000 1.070 69 I CA 1.730 62.823 61.300 -0.345 0.000 1.327 69 I CB -0.540 37.239 38.000 -0.368 0.000 1.034 69 I HN 0.168 nan 8.210 nan 0.000 0.405 70 Y N 0.939 121.145 120.300 -0.157 0.000 2.224 70 Y HA -0.147 4.402 4.550 -0.001 0.000 0.289 70 Y C 2.582 178.430 175.900 -0.087 0.000 1.146 70 Y CA 0.982 59.005 58.100 -0.128 0.000 1.182 70 Y CB -1.632 36.790 38.460 -0.064 0.000 0.983 70 Y HN 0.160 nan 8.280 nan 0.000 0.524 71 G N -0.483 108.378 108.800 0.102 0.000 2.394 71 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.215 71 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.215 71 G C 1.604 176.542 174.900 0.062 0.000 1.165 71 G CA 0.783 45.926 45.100 0.072 0.000 0.784 71 G HN 0.430 nan 8.290 nan 0.000 0.535 72 N N -0.031 118.700 118.700 0.053 0.000 2.043 72 N HA -0.131 4.608 4.740 -0.001 0.000 0.193 72 N C 2.330 177.907 175.510 0.111 0.000 1.037 72 N CA 1.694 54.808 53.050 0.107 0.000 0.851 72 N CB -0.221 38.376 38.487 0.183 0.000 1.027 72 N HN 0.189 nan 8.380 nan 0.000 0.422 73 T N 2.016 116.594 114.554 0.041 0.000 2.699 73 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 73 T C 1.744 176.456 174.700 0.020 0.000 1.036 73 T CA 0.693 62.811 62.100 0.030 0.000 1.147 73 T CB -0.227 68.606 68.868 -0.059 0.000 0.862 73 T HN 0.195 nan 8.240 nan 0.000 0.446 74 L N 0.769 122.004 121.223 0.021 0.000 2.291 74 L HA -0.020 4.320 4.340 -0.001 0.000 0.214 74 L C 1.974 178.868 176.870 0.041 0.000 1.120 74 L CA 1.551 56.402 54.840 0.019 0.000 0.799 74 L CB -0.583 41.484 42.059 0.015 0.000 0.925 74 L HN 0.258 nan 8.230 nan 0.000 0.446 75 Q N -0.960 118.877 119.800 0.061 0.000 2.302 75 Q HA 0.006 4.346 4.340 -0.001 0.000 0.202 75 Q C 2.251 178.306 176.000 0.092 0.000 0.936 75 Q CA 0.846 56.692 55.803 0.072 0.000 0.886 75 Q CB 0.094 28.879 28.738 0.079 0.000 0.986 75 Q HN 0.428 nan 8.270 nan 0.000 0.487 76 S N 1.557 117.321 115.700 0.106 0.000 2.344 76 S HA -0.135 4.335 4.470 -0.001 0.000 0.217 76 S C 1.927 176.608 174.600 0.136 0.000 1.033 76 S CA 1.075 59.358 58.200 0.139 0.000 1.017 76 S CB -0.305 62.972 63.200 0.130 0.000 0.941 76 S HN 0.258 nan 8.310 nan 0.000 0.430 77 I N 1.677 122.300 120.570 0.088 0.000 2.454 77 I HA -0.087 4.082 4.170 -0.001 0.000 0.254 77 I C 1.868 178.035 176.117 0.085 0.000 1.156 77 I CA 1.054 62.415 61.300 0.102 0.000 1.433 77 I CB -0.272 37.767 38.000 0.065 0.000 1.082 77 I HN 0.249 nan 8.210 nan 0.000 0.432 78 L N -0.324 120.937 121.223 0.063 0.000 2.093 78 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 78 L C 2.582 179.461 176.870 0.016 0.000 1.085 78 L CA 1.279 56.143 54.840 0.041 0.000 0.755 78 L CB -0.691 41.391 42.059 0.038 0.000 0.904 78 L HN 0.329 nan 8.230 nan 0.000 0.435 79 A N 0.393 123.235 122.820 0.036 0.000 1.873 79 A HA -0.185 4.134 4.320 -0.001 0.000 0.215 79 A C 2.125 179.578 177.584 -0.218 0.000 1.186 79 A CA 1.334 53.355 52.037 -0.027 0.000 0.616 79 A CB -0.594 18.491 19.000 0.143 0.000 0.823 79 A HN 0.341 nan 8.150 nan 0.000 0.442 80 I N -0.376 120.171 120.570 -0.038 0.000 2.151 80 I HA -0.261 3.909 4.170 -0.001 0.000 0.243 80 I C 2.371 178.445 176.117 -0.071 0.000 1.080 80 I CA 1.435 62.725 61.300 -0.017 0.000 1.339 80 I CB -0.509 37.638 38.000 0.244 0.000 1.039 80 I HN 0.162 nan 8.210 nan 0.000 0.409 81 V N 0.749 120.665 119.914 0.004 0.000 2.261 81 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 81 V C 2.586 178.663 176.094 -0.028 0.000 1.047 81 V CA 1.806 64.129 62.300 0.038 0.000 1.015 81 V CB -0.735 31.137 31.823 0.083 0.000 0.642 81 V HN 0.354 nan 8.190 nan 0.000 0.446 82 R N 0.182 120.640 120.500 -0.069 0.000 2.105 82 R HA -0.158 4.182 4.340 -0.001 0.000 0.239 82 R C 2.247 178.466 176.300 -0.134 0.000 1.135 82 R CA 1.507 57.560 56.100 -0.079 0.000 0.967 82 R CB -0.602 29.654 30.300 -0.074 0.000 0.861 82 R HN 0.536 nan 8.270 nan 0.000 0.442 83 A N 0.525 123.171 122.820 -0.290 0.000 2.216 83 A HA -0.075 4.245 4.320 -0.001 0.000 0.214 83 A C 1.983 179.473 177.584 -0.156 0.000 1.160 83 A CA 0.870 52.708 52.037 -0.332 0.000 0.725 83 A CB -0.222 18.217 19.000 -0.934 0.000 0.784 83 A HN 0.148 nan 8.150 nan 0.000 0.472 84 M N -0.890 118.634 119.600 -0.128 0.000 2.134 84 M HA -0.074 4.405 4.480 -0.001 0.000 0.262 84 M C 2.156 178.414 176.300 -0.069 0.000 1.076 84 M CA 1.937 57.166 55.300 -0.119 0.000 1.143 84 M CB -1.534 30.971 32.600 -0.159 0.000 1.346 84 M HN 0.429 nan 8.290 nan 0.000 0.421 85 T N 0.465 114.997 114.554 -0.036 0.000 2.788 85 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 85 T C 1.854 176.548 174.700 -0.011 0.000 1.044 85 T CA 2.090 64.185 62.100 -0.010 0.000 1.139 85 T CB -0.676 68.195 68.868 0.006 0.000 0.867 85 T HN 0.583 nan 8.240 nan 0.000 0.454 86 T N 0.595 115.138 114.554 -0.019 0.000 2.894 86 T HA 0.092 4.441 4.350 -0.001 0.000 0.258 86 T C 1.726 176.430 174.700 0.007 0.000 1.043 86 T CA 0.409 62.509 62.100 -0.001 0.000 1.141 86 T CB -0.461 68.411 68.868 0.008 0.000 0.873 86 T HN 0.127 nan 8.240 nan 0.000 0.449 87 L N 1.703 122.928 121.223 0.003 0.000 2.554 87 L HA 0.388 4.728 4.340 -0.001 0.000 0.226 87 L C 1.322 178.188 176.870 -0.007 0.000 1.137 87 L CA 0.611 55.458 54.840 0.012 0.000 0.863 87 L CB -1.597 40.481 42.059 0.031 0.000 0.985 87 L HN 0.458 nan 8.230 nan 0.000 0.451 88 N N -1.092 117.597 118.700 -0.019 0.000 2.778 88 N HA -0.253 4.487 4.740 -0.001 0.000 0.249 88 N C 0.110 175.591 175.510 -0.048 0.000 1.069 88 N CA 0.413 53.449 53.050 -0.025 0.000 0.831 88 N CB -0.980 37.501 38.487 -0.010 0.000 1.142 88 N HN 0.326 nan 8.380 nan 0.000 0.573 89 I N 0.342 120.872 120.570 -0.068 0.000 2.754 89 I HA 0.064 4.234 4.170 -0.001 0.000 0.285 89 I C 0.943 176.951 176.117 -0.182 0.000 1.166 89 I CA 0.292 61.533 61.300 -0.098 0.000 1.417 89 I CB 0.914 38.855 38.000 -0.098 0.000 1.382 89 I HN 0.194 nan 8.210 nan 0.000 0.588 90 Q N 3.069 122.751 119.800 -0.198 0.000 2.873 90 Q HA 0.452 4.792 4.340 -0.001 0.000 0.297 90 Q C -1.352 174.415 176.000 -0.388 0.000 1.064 90 Q CA -0.769 54.841 55.803 -0.321 0.000 0.816 90 Q CB 1.083 29.760 28.738 -0.102 0.000 1.481 90 Q HN 0.290 nan 8.270 nan 0.000 0.488 91 Y N -0.022 120.277 120.300 -0.001 0.000 2.620 91 Y HA 0.163 4.713 4.550 -0.000 0.000 0.330 91 Y C 1.631 177.525 175.900 -0.009 0.000 1.186 91 Y CA 0.870 58.967 58.100 -0.005 0.000 1.467 91 Y CB 0.416 38.873 38.460 -0.004 0.000 1.262 91 Y HN 0.810 nan 8.280 nan 0.000 0.550 92 G N 1.405 110.270 108.800 0.109 0.000 2.498 92 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.219 92 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.219 92 G C -0.016 174.929 174.900 0.075 0.000 1.119 92 G CA 0.764 45.899 45.100 0.057 0.000 0.766 92 G HN 0.627 nan 8.290 nan 0.000 0.552 93 D N -0.822 119.656 120.400 0.129 0.000 2.478 93 D HA 0.146 4.786 4.640 -0.001 0.000 0.240 93 D C 1.498 177.847 176.300 0.081 0.000 1.364 93 D CA 0.156 54.203 54.000 0.078 0.000 0.987 93 D CB 1.232 42.054 40.800 0.038 0.000 1.328 93 D HN 0.056 nan 8.370 nan 0.000 0.584 94 S N 2.245 117.985 115.700 0.067 0.000 2.441 94 S HA -0.248 4.222 4.470 -0.001 0.000 0.242 94 S C 2.004 176.569 174.600 -0.059 0.000 1.018 94 S CA 1.199 59.422 58.200 0.037 0.000 0.988 94 S CB -0.191 63.029 63.200 0.034 0.000 0.778 94 S HN 0.472 nan 8.310 nan 0.000 0.498 95 A N 2.056 124.840 122.820 -0.059 0.000 1.978 95 A HA -0.070 4.250 4.320 -0.001 0.000 0.220 95 A C 2.289 179.775 177.584 -0.163 0.000 1.170 95 A CA 1.611 53.597 52.037 -0.085 0.000 0.636 95 A CB -0.566 18.401 19.000 -0.056 0.000 0.810 95 A HN 0.472 nan 8.150 nan 0.000 0.448 96 R N -0.258 120.088 120.500 -0.257 0.000 2.235 96 R HA -0.076 4.264 4.340 -0.001 0.000 0.213 96 R C 2.181 178.056 176.300 -0.710 0.000 1.059 96 R CA 1.227 57.061 56.100 -0.443 0.000 0.997 96 R CB -0.692 29.349 30.300 -0.432 0.000 0.884 96 R HN 0.869 nan 8.270 nan 0.000 0.462 97 Q N 0.891 120.270 119.800 -0.701 0.000 2.181 97 Q HA -0.196 4.144 4.340 -0.001 0.000 0.205 97 Q C 0.520 176.375 176.000 -0.243 0.000 0.980 97 Q CA 1.937 57.443 55.803 -0.494 0.000 0.862 97 Q CB 0.014 28.653 28.738 -0.165 0.000 0.905 97 Q HN 0.375 nan 8.270 nan 0.000 0.429 98 D N 0.043 120.328 120.400 -0.192 0.000 2.289 98 D HA -0.076 4.563 4.640 -0.001 0.000 0.207 98 D C 0.914 177.153 176.300 -0.102 0.000 0.966 98 D CA 0.565 54.499 54.000 -0.110 0.000 0.868 98 D CB 0.140 40.891 40.800 -0.083 0.000 0.943 98 D HN 0.331 nan 8.370 nan 0.000 0.514 99 D N 1.541 121.856 120.400 -0.141 0.000 2.077 99 D HA -0.074 4.565 4.640 -0.001 0.000 0.196 99 D C 2.218 178.477 176.300 -0.068 0.000 0.986 99 D CA 1.173 55.114 54.000 -0.099 0.000 0.829 99 D CB -0.339 40.396 40.800 -0.108 0.000 0.983 99 D HN 0.036 nan 8.370 nan 0.000 0.453 100 A N 1.167 123.934 122.820 -0.088 0.000 1.869 100 A HA -0.289 4.030 4.320 -0.001 0.000 0.218 100 A C 2.165 179.753 177.584 0.006 0.000 1.203 100 A CA 2.863 54.894 52.037 -0.011 0.000 0.638 100 A CB -0.756 18.266 19.000 0.036 0.000 0.831 100 A HN 0.195 nan 8.150 nan 0.000 0.450 101 R N 0.188 120.683 120.500 -0.008 0.000 2.117 101 R HA -0.148 4.192 4.340 -0.001 0.000 0.243 101 R C 2.024 178.340 176.300 0.027 0.000 1.143 101 R CA 2.441 58.550 56.100 0.015 0.000 0.968 101 R CB -0.489 29.813 30.300 0.003 0.000 0.863 101 R HN 0.588 nan 8.270 nan 0.000 0.444 102 K N -0.528 119.872 120.400 0.001 0.000 2.076 102 K HA -0.037 4.282 4.320 -0.001 0.000 0.204 102 K C 1.908 178.521 176.600 0.022 0.000 1.051 102 K CA 1.011 57.299 56.287 0.001 0.000 0.949 102 K CB -0.178 32.304 32.500 -0.030 0.000 0.726 102 K HN 0.219 nan 8.250 nan 0.000 0.443 103 L N 1.189 122.420 121.223 0.012 0.000 2.127 103 L HA -0.175 4.165 4.340 -0.001 0.000 0.211 103 L C 2.002 178.896 176.870 0.039 0.000 1.089 103 L CA 1.521 56.373 54.840 0.019 0.000 0.757 103 L CB -0.221 41.848 42.059 0.017 0.000 0.899 103 L HN 0.234 nan 8.230 nan 0.000 0.434 104 M N -1.407 118.224 119.600 0.050 0.000 2.099 104 M HA -0.168 4.312 4.480 -0.001 0.000 0.262 104 M C 2.381 178.729 176.300 0.079 0.000 1.067 104 M CA 1.572 56.904 55.300 0.053 0.000 1.124 104 M CB -1.587 31.040 32.600 0.045 0.000 1.353 104 M HN 0.432 nan 8.290 nan 0.000 0.410 105 H N 0.283 119.351 119.070 -0.003 0.000 2.395 105 H HA 0.077 4.633 4.556 -0.001 0.000 0.299 105 H C 1.921 177.246 175.328 -0.005 0.000 1.070 105 H CA 1.309 57.355 56.048 -0.003 0.000 1.356 105 H CB -0.051 29.708 29.762 -0.005 0.000 1.401 105 H HN 0.300 nan 8.280 nan 0.000 0.524 106 M N -0.192 119.525 119.600 0.195 0.000 2.149 106 M HA -0.143 4.337 4.480 -0.001 0.000 0.261 106 M C 2.709 179.062 176.300 0.088 0.000 1.064 106 M CA 1.538 56.906 55.300 0.114 0.000 1.102 106 M CB -0.269 32.351 32.600 0.034 0.000 1.369 106 M HN 0.292 nan 8.290 nan 0.000 0.408 107 A N 1.294 124.152 122.820 0.063 0.000 1.908 107 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 107 A C 1.262 178.864 177.584 0.029 0.000 1.181 107 A CA 2.162 54.221 52.037 0.036 0.000 0.627 107 A CB -1.122 17.894 19.000 0.026 0.000 0.818 107 A HN 0.704 nan 8.150 nan 0.000 0.445 108 D N -2.669 117.743 120.400 0.020 0.000 2.538 108 D HA 0.241 4.880 4.640 -0.001 0.000 0.234 108 D C 0.694 177.006 176.300 0.021 0.000 1.191 108 D CA 0.725 54.717 54.000 -0.014 0.000 0.828 108 D CB 0.474 41.219 40.800 -0.091 0.000 0.981 108 D HN 0.194 nan 8.370 nan 0.000 0.490 109 T N -0.550 114.046 114.554 0.070 0.000 3.358 109 T HA 0.146 4.496 4.350 -0.001 0.000 0.263 109 T C 0.922 175.653 174.700 0.051 0.000 0.998 109 T CA -0.197 61.958 62.100 0.092 0.000 1.130 109 T CB 0.046 69.011 68.868 0.161 0.000 1.165 109 T HN 0.348 nan 8.240 nan 0.000 0.426 110 I N 1.649 122.243 120.570 0.041 0.000 3.094 110 I HA 0.204 4.373 4.170 -0.001 0.000 0.291 110 I C 0.457 176.589 176.117 0.025 0.000 1.250 110 I CA -0.448 60.866 61.300 0.025 0.000 1.401 110 I CB 0.431 38.440 38.000 0.014 0.000 1.343 110 I HN 0.187 nan 8.210 nan 0.000 0.599 111 E N 4.439 124.653 120.200 0.023 0.000 2.324 111 E HA 0.037 4.387 4.350 -0.001 0.000 0.271 111 E C -0.177 176.443 176.600 0.033 0.000 1.028 111 E CA -0.455 55.960 56.400 0.026 0.000 0.890 111 E CB 0.625 30.340 29.700 0.025 0.000 1.004 111 E HN 0.734 nan 8.360 nan 0.000 0.431 112 E N 2.716 122.934 120.200 0.031 0.000 2.534 112 E HA -0.075 4.275 4.350 -0.001 0.000 0.264 112 E C 0.665 177.296 176.600 0.051 0.000 0.981 112 E CA 1.283 57.705 56.400 0.037 0.000 0.948 112 E CB 0.100 29.817 29.700 0.029 0.000 0.934 112 E HN 0.865 nan 8.360 nan 0.000 0.459 113 G N 2.920 111.761 108.800 0.069 0.000 2.162 113 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.260 113 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.260 113 G C 0.227 175.243 174.900 0.194 0.000 0.976 113 G CA 0.626 45.788 45.100 0.104 0.000 0.655 113 G HN 0.784 nan 8.290 nan 0.000 0.533 114 T N -2.848 111.792 114.554 0.144 0.000 2.925 114 T HA 0.729 5.078 4.350 -0.001 0.000 0.285 114 T C -0.046 174.643 174.700 -0.019 0.000 1.021 114 T CA -0.365 61.819 62.100 0.140 0.000 1.042 114 T CB 2.115 71.023 68.868 0.067 0.000 1.037 114 T HN 0.709 nan 8.240 nan 0.000 0.481 115 M N 2.496 121.946 119.600 -0.250 0.000 2.389 115 M HA 0.440 4.920 4.480 -0.001 0.000 0.206 115 M C -2.906 173.190 176.300 -0.340 0.000 0.976 115 M CA -2.278 52.742 55.300 -0.468 0.000 0.648 115 M CB 0.423 32.360 32.600 -1.105 0.000 1.474 115 M HN 0.379 nan 8.290 nan 0.000 0.398 116 P HA 0.070 nan 4.420 nan 0.000 0.268 116 P C 0.547 177.773 177.300 -0.124 0.000 1.208 116 P CA -0.071 62.959 63.100 -0.116 0.000 0.777 116 P CB 0.782 32.438 31.700 -0.073 0.000 0.875 117 K N 2.002 122.345 120.400 -0.095 0.000 2.032 117 K HA -0.251 4.068 4.320 -0.001 0.000 0.209 117 K C 1.741 178.296 176.600 -0.075 0.000 1.048 117 K CA 1.886 58.122 56.287 -0.085 0.000 0.927 117 K CB -0.160 32.303 32.500 -0.061 0.000 0.712 117 K HN 0.510 nan 8.250 nan 0.000 0.441 118 E N 0.477 120.640 120.200 -0.063 0.000 2.070 118 E HA -0.271 4.079 4.350 -0.001 0.000 0.197 118 E C 2.106 178.672 176.600 -0.057 0.000 1.004 118 E CA 1.905 58.273 56.400 -0.054 0.000 0.805 118 E CB -0.126 29.545 29.700 -0.048 0.000 0.744 118 E HN 0.352 nan 8.360 nan 0.000 0.451 119 M N 0.455 120.015 119.600 -0.066 0.000 2.077 119 M HA -0.171 4.309 4.480 -0.001 0.000 0.261 119 M C 2.322 178.575 176.300 -0.079 0.000 1.070 119 M CA 2.282 57.542 55.300 -0.066 0.000 1.125 119 M CB -0.119 32.436 32.600 -0.075 0.000 1.339 119 M HN 0.146 nan 8.290 nan 0.000 0.409 120 S N 0.349 115.982 115.700 -0.112 0.000 2.374 120 S HA -0.211 4.259 4.470 -0.001 0.000 0.227 120 S C 1.515 176.068 174.600 -0.079 0.000 1.037 120 S CA 1.631 59.758 58.200 -0.122 0.000 1.024 120 S CB -1.099 62.001 63.200 -0.165 0.000 0.861 120 S HN 0.540 nan 8.310 nan 0.000 0.456 121 D N 2.074 122.435 120.400 -0.065 0.000 2.103 121 D HA -0.069 4.571 4.640 -0.001 0.000 0.190 121 D C 2.041 178.324 176.300 -0.028 0.000 0.997 121 D CA 1.461 55.435 54.000 -0.043 0.000 0.833 121 D CB -0.517 40.258 40.800 -0.041 0.000 0.961 121 D HN 0.414 nan 8.370 nan 0.000 0.447 122 I N 1.088 121.639 120.570 -0.031 0.000 2.087 122 I HA -0.318 3.852 4.170 -0.001 0.000 0.240 122 I C 2.606 178.725 176.117 0.004 0.000 1.054 122 I CA 1.153 62.441 61.300 -0.021 0.000 1.311 122 I CB -0.457 37.528 38.000 -0.025 0.000 1.024 122 I HN -0.002 nan 8.210 nan 0.000 0.402 123 I N 0.182 120.752 120.570 0.000 0.000 2.194 123 I HA -0.356 3.814 4.170 -0.001 0.000 0.246 123 I C 2.678 178.842 176.117 0.079 0.000 1.093 123 I CA 1.565 62.883 61.300 0.029 0.000 1.355 123 I CB -0.537 37.450 38.000 -0.022 0.000 1.046 123 I HN 0.378 nan 8.210 nan 0.000 0.413 124 Q N 0.209 120.035 119.800 0.043 0.000 2.170 124 Q HA -0.185 4.155 4.340 -0.001 0.000 0.203 124 Q C 2.405 178.470 176.000 0.107 0.000 0.976 124 Q CA 1.261 57.115 55.803 0.085 0.000 0.858 124 Q CB -0.046 28.708 28.738 0.026 0.000 0.907 124 Q HN 0.511 nan 8.270 nan 0.000 0.433 125 R N 0.215 120.750 120.500 0.059 0.000 2.061 125 R HA -0.075 4.264 4.340 -0.001 0.000 0.230 125 R C 2.444 178.784 176.300 0.068 0.000 1.140 125 R CA 1.014 57.138 56.100 0.040 0.000 0.940 125 R CB -0.394 29.909 30.300 0.006 0.000 0.839 125 R HN 0.214 nan 8.270 nan 0.000 0.429 126 L N -0.286 120.991 121.223 0.090 0.000 1.997 126 L HA -0.297 4.043 4.340 -0.001 0.000 0.216 126 L C 2.514 179.493 176.870 0.181 0.000 1.074 126 L CA 1.681 56.605 54.840 0.139 0.000 0.763 126 L CB -0.762 41.388 42.059 0.152 0.000 0.890 126 L HN 0.528 nan 8.230 nan 0.000 0.434 127 W N 1.681 122.971 121.300 -0.017 0.000 2.325 127 W HA -0.266 4.393 4.660 -0.001 0.000 0.299 127 W C 2.327 178.821 176.519 -0.041 0.000 1.215 127 W CA 1.558 58.872 57.345 -0.051 0.000 1.244 127 W CB 0.014 29.424 29.460 -0.084 0.000 1.140 127 W HN 0.178 nan 8.180 nan 0.000 0.523 128 K N -0.190 120.189 120.400 -0.034 0.000 2.288 128 K HA -0.132 4.187 4.320 -0.001 0.000 0.201 128 K C 0.650 177.177 176.600 -0.122 0.000 1.048 128 K CA 0.521 56.739 56.287 -0.115 0.000 0.956 128 K CB -0.435 32.051 32.500 -0.023 0.000 0.746 128 K HN -0.134 nan 8.250 nan 0.000 0.461 129 D N 0.570 120.933 120.400 -0.062 0.000 2.472 129 D HA -0.047 4.593 4.640 -0.001 0.000 0.248 129 D C 0.578 176.830 176.300 -0.080 0.000 1.174 129 D CA 0.390 54.380 54.000 -0.017 0.000 0.883 129 D CB 1.287 42.146 40.800 0.097 0.000 1.149 129 D HN -0.099 nan 8.370 nan 0.000 0.488 130 S N 2.416 118.079 115.700 -0.061 0.000 2.399 130 S HA -0.094 4.376 4.470 -0.001 0.000 0.231 130 S C 1.800 176.361 174.600 -0.064 0.000 1.022 130 S CA 1.350 59.505 58.200 -0.075 0.000 0.983 130 S CB -0.036 63.135 63.200 -0.048 0.000 0.803 130 S HN 0.710 nan 8.310 nan 0.000 0.480 131 G N 1.012 109.786 108.800 -0.044 0.000 2.394 131 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.214 131 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.214 131 G C 1.283 176.141 174.900 -0.070 0.000 1.176 131 G CA 0.572 45.629 45.100 -0.072 0.000 0.786 131 G HN 0.441 nan 8.290 nan 0.000 0.533 132 I N 0.937 121.483 120.570 -0.040 0.000 2.248 132 I HA -0.182 3.988 4.170 -0.001 0.000 0.248 132 I C 2.706 178.813 176.117 -0.016 0.000 1.107 132 I CA 1.079 62.380 61.300 0.001 0.000 1.373 132 I CB -0.156 37.871 38.000 0.045 0.000 1.055 132 I HN 0.134 nan 8.210 nan 0.000 0.418 133 Q N -0.268 119.461 119.800 -0.117 0.000 2.364 133 Q HA 0.004 4.344 4.340 -0.001 0.000 0.207 133 Q C 2.281 178.304 176.000 0.039 0.000 0.970 133 Q CA 1.177 56.925 55.803 -0.092 0.000 0.888 133 Q CB -0.479 28.138 28.738 -0.202 0.000 0.951 133 Q HN 0.595 nan 8.270 nan 0.000 0.469 134 A N 0.325 123.150 122.820 0.007 0.000 1.832 134 A HA -0.167 4.153 4.320 -0.001 0.000 0.214 134 A C 2.490 180.107 177.584 0.054 0.000 1.204 134 A CA 1.259 53.302 52.037 0.009 0.000 0.606 134 A CB -1.232 17.754 19.000 -0.024 0.000 0.849 134 A HN 0.444 nan 8.150 nan 0.000 0.445 135 C N -1.664 117.684 119.300 0.080 0.000 2.388 135 C HA -0.189 4.271 4.460 -0.001 0.000 0.277 135 C C 2.454 177.605 174.990 0.268 0.000 1.210 135 C CA 1.428 60.550 59.018 0.173 0.000 1.743 135 C CB -1.590 26.234 27.740 0.139 0.000 2.047 135 C HN 0.661 nan 8.230 nan 0.000 0.458 136 F N 1.617 121.658 119.950 0.151 0.000 2.225 136 F HA -0.195 4.332 4.527 -0.000 0.000 0.302 136 F C 1.713 177.574 175.800 0.101 0.000 1.068 136 F CA 2.406 60.519 58.000 0.189 0.000 1.327 136 F CB -0.533 38.562 39.000 0.157 0.000 1.043 136 F HN 0.346 nan 8.300 nan 0.000 0.506 137 D N -0.900 119.472 120.400 -0.047 0.000 2.289 137 D HA 0.022 4.662 4.640 -0.001 0.000 0.207 137 D C 1.552 177.760 176.300 -0.154 0.000 0.966 137 D CA 0.657 54.568 54.000 -0.148 0.000 0.868 137 D CB 0.025 40.798 40.800 -0.045 0.000 0.943 137 D HN 0.242 nan 8.370 nan 0.000 0.514 138 R N 0.208 120.662 120.500 -0.076 0.000 2.480 138 R HA 0.362 4.701 4.340 -0.001 0.000 0.277 138 R C 1.578 177.745 176.300 -0.221 0.000 1.008 138 R CA -0.038 56.014 56.100 -0.081 0.000 1.090 138 R CB 0.457 30.773 30.300 0.027 0.000 1.234 138 R HN 0.021 nan 8.270 nan 0.000 0.549 139 A N 0.943 123.538 122.820 -0.375 0.000 1.915 139 A HA -0.266 4.053 4.320 -0.001 0.000 0.220 139 A C 2.067 179.129 177.584 -0.871 0.000 1.198 139 A CA 2.117 53.672 52.037 -0.804 0.000 0.647 139 A CB -0.541 18.153 19.000 -0.511 0.000 0.825 139 A HN 0.296 nan 8.150 nan 0.000 0.456 140 S N -0.167 115.251 115.700 -0.469 0.000 2.462 140 S HA -0.187 4.283 4.470 -0.001 0.000 0.243 140 S C 1.492 175.925 174.600 -0.278 0.000 1.003 140 S CA 1.498 59.499 58.200 -0.331 0.000 0.970 140 S CB -0.388 62.664 63.200 -0.247 0.000 0.762 140 S HN 0.744 nan 8.310 nan 0.000 0.510 141 E N -0.408 119.616 120.200 -0.293 0.000 2.435 141 E HA 0.021 4.371 4.350 -0.001 0.000 0.195 141 E C 0.275 176.863 176.600 -0.020 0.000 1.029 141 E CA 0.447 56.780 56.400 -0.111 0.000 0.865 141 E CB 0.130 29.822 29.700 -0.013 0.000 0.833 141 E HN 0.812 nan 8.360 nan 0.000 0.510 142 Y N -1.740 118.552 120.300 -0.013 0.000 2.974 142 Y HA 0.610 5.160 4.550 -0.000 0.000 0.310 142 Y C -0.857 175.045 175.900 0.003 0.000 1.526 142 Y CA -1.688 56.413 58.100 0.002 0.000 1.087 142 Y CB 0.625 39.094 38.460 0.015 0.000 1.404 142 Y HN -0.398 nan 8.280 nan 0.000 0.491 143 Q N 1.144 121.102 119.800 0.263 0.000 2.316 143 Q HA 0.674 5.014 4.340 -0.001 0.000 0.264 143 Q C -1.999 174.164 176.000 0.271 0.000 0.987 143 Q CA -0.545 55.340 55.803 0.137 0.000 0.852 143 Q CB 1.921 30.732 28.738 0.121 0.000 1.287 143 Q HN 0.724 nan 8.270 nan 0.000 0.448 144 L N 2.886 124.188 121.223 0.132 0.000 2.472 144 L HA 0.564 4.904 4.340 -0.001 0.000 0.260 144 L C -1.366 175.579 176.870 0.125 0.000 0.963 144 L CA -0.552 54.412 54.840 0.207 0.000 0.829 144 L CB 2.081 44.305 42.059 0.276 0.000 1.348 144 L HN 0.634 nan 8.230 nan 0.000 0.408 145 N N 1.847 120.635 118.700 0.146 0.000 2.381 145 N HA 0.077 4.816 4.740 -0.001 0.000 0.241 145 N C 0.088 175.656 175.510 0.097 0.000 1.279 145 N CA 0.152 53.270 53.050 0.114 0.000 0.896 145 N CB 0.388 38.955 38.487 0.134 0.000 1.118 145 N HN 0.627 nan 8.380 nan 0.000 0.438 146 D N -0.400 120.033 120.400 0.056 0.000 2.097 146 D HA -0.095 4.545 4.640 -0.001 0.000 0.195 146 D C 0.843 177.160 176.300 0.029 0.000 0.989 146 D CA 1.287 55.304 54.000 0.027 0.000 0.827 146 D CB -0.044 40.751 40.800 -0.007 0.000 0.966 146 D HN 0.351 nan 8.370 nan 0.000 0.456 147 S N -0.141 115.546 115.700 -0.021 0.000 2.603 147 S HA 0.183 4.653 4.470 -0.001 0.000 0.220 147 S C 1.847 176.421 174.600 -0.044 0.000 0.967 147 S CA 0.247 58.363 58.200 -0.140 0.000 0.920 147 S CB -0.036 62.902 63.200 -0.437 0.000 0.773 147 S HN 0.332 nan 8.310 nan 0.000 0.529 148 A N 2.004 124.889 122.820 0.109 0.000 1.884 148 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 148 A C 2.300 179.849 177.584 -0.059 0.000 1.197 148 A CA 2.022 54.131 52.037 0.120 0.000 0.637 148 A CB -1.543 17.621 19.000 0.274 0.000 0.827 148 A HN 0.529 nan 8.150 nan 0.000 0.450 149 G N -1.866 107.017 108.800 0.138 0.000 2.480 149 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.216 149 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.216 149 G C 1.566 176.404 174.900 -0.102 0.000 1.200 149 G CA 1.370 46.473 45.100 0.006 0.000 0.782 149 G HN 0.627 nan 8.290 nan 0.000 0.554 150 Y N 0.287 120.493 120.300 -0.158 0.000 2.114 150 Y HA -0.250 4.299 4.550 -0.001 0.000 0.282 150 Y C 2.668 178.428 175.900 -0.233 0.000 1.165 150 Y CA 2.011 59.977 58.100 -0.224 0.000 1.148 150 Y CB -0.264 37.994 38.460 -0.337 0.000 0.972 150 Y HN 0.244 nan 8.280 nan 0.000 0.504 151 Y N -0.946 119.346 120.300 -0.013 0.000 2.114 151 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 151 Y C 2.347 178.023 175.900 -0.372 0.000 1.119 151 Y CA 1.002 59.016 58.100 -0.142 0.000 1.108 151 Y CB -1.315 37.127 38.460 -0.029 0.000 0.995 151 Y HN 0.100 nan 8.280 nan 0.000 0.491 152 L N 0.053 121.045 121.223 -0.384 0.000 2.089 152 L HA -0.238 4.102 4.340 -0.001 0.000 0.213 152 L C 2.238 178.462 176.870 -1.076 0.000 1.079 152 L CA 2.294 56.594 54.840 -0.900 0.000 0.758 152 L CB -1.337 39.781 42.059 -1.568 0.000 0.891 152 L HN 0.347 nan 8.230 nan 0.000 0.433 153 S N -3.020 112.229 115.700 -0.752 0.000 2.671 153 S HA 0.046 4.516 4.470 -0.001 0.000 0.220 153 S C 0.975 175.459 174.600 -0.194 0.000 0.951 153 S CA 0.188 58.226 58.200 -0.271 0.000 0.932 153 S CB -0.037 63.205 63.200 0.071 0.000 0.777 153 S HN 0.386 nan 8.310 nan 0.000 0.508 154 D N 0.061 120.302 120.400 -0.265 0.000 2.651 154 D HA 0.210 4.850 4.640 -0.001 0.000 0.280 154 D C 0.880 177.065 176.300 -0.192 0.000 1.496 154 D CA -0.182 53.687 54.000 -0.219 0.000 0.792 154 D CB 0.336 40.943 40.800 -0.322 0.000 1.144 154 D HN 0.275 nan 8.370 nan 0.000 0.470 155 L N 0.993 122.094 121.223 -0.203 0.000 2.079 155 L HA -0.075 4.265 4.340 -0.001 0.000 0.210 155 L C 1.995 178.760 176.870 -0.175 0.000 1.081 155 L CA 1.882 56.604 54.840 -0.196 0.000 0.752 155 L CB -0.186 41.749 42.059 -0.206 0.000 0.896 155 L HN -0.036 nan 8.230 nan 0.000 0.433 156 E N -0.599 119.525 120.200 -0.127 0.000 2.110 156 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 156 E C 2.404 178.937 176.600 -0.111 0.000 0.988 156 E CA 1.212 57.551 56.400 -0.100 0.000 0.804 156 E CB -0.111 29.551 29.700 -0.063 0.000 0.745 156 E HN 0.336 nan 8.360 nan 0.000 0.458 157 R N -0.253 120.174 120.500 -0.121 0.000 2.070 157 R HA -0.085 4.255 4.340 -0.001 0.000 0.233 157 R C 2.428 178.582 176.300 -0.242 0.000 1.137 157 R CA 1.557 57.590 56.100 -0.111 0.000 0.945 157 R CB -0.477 29.768 30.300 -0.092 0.000 0.845 157 R HN 0.276 nan 8.270 nan 0.000 0.430 158 L N 0.231 121.205 121.223 -0.415 0.000 2.187 158 L HA -0.152 4.187 4.340 -0.001 0.000 0.213 158 L C 2.042 178.582 176.870 -0.550 0.000 1.100 158 L CA 0.894 55.220 54.840 -0.857 0.000 0.765 158 L CB -0.221 41.557 42.059 -0.468 0.000 0.904 158 L HN 0.074 nan 8.230 nan 0.000 0.437 159 V N -1.615 118.127 119.914 -0.287 0.000 3.660 159 V HA 0.012 4.132 4.120 -0.001 0.000 0.276 159 V C 0.933 176.988 176.094 -0.065 0.000 1.317 159 V CA 0.305 62.497 62.300 -0.180 0.000 1.097 159 V CB 0.305 31.993 31.823 -0.226 0.000 0.863 159 V HN 0.278 nan 8.190 nan 0.000 0.438 160 T N 3.517 118.045 114.554 -0.042 0.000 2.831 160 T HA 0.090 4.440 4.350 -0.001 0.000 0.291 160 T C -2.202 172.541 174.700 0.072 0.000 0.981 160 T CA -0.436 61.673 62.100 0.015 0.000 1.174 160 T CB 0.467 69.356 68.868 0.034 0.000 0.929 160 T HN 0.177 nan 8.240 nan 0.000 0.532 161 P HA 0.006 nan 4.420 nan 0.000 0.262 161 P C 0.937 178.291 177.300 0.090 0.000 1.151 161 P CA 1.238 64.376 63.100 0.064 0.000 0.757 161 P CB 0.096 31.817 31.700 0.035 0.000 0.754 162 G N 2.105 110.967 108.800 0.104 0.000 2.176 162 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.252 162 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.252 162 G C -0.064 174.906 174.900 0.116 0.000 1.024 162 G CA -0.281 44.872 45.100 0.089 0.000 0.755 162 G HN 0.610 nan 8.290 nan 0.000 0.507 163 Y N 0.204 120.529 120.300 0.043 0.000 2.717 163 Y HA 0.393 4.942 4.550 -0.001 0.000 0.330 163 Y C 0.110 176.017 175.900 0.011 0.000 1.217 163 Y CA 0.078 58.201 58.100 0.040 0.000 1.506 163 Y CB 0.804 39.319 38.460 0.092 0.000 1.268 163 Y HN 0.241 nan 8.280 nan 0.000 0.561 164 V N 9.549 129.110 119.914 -0.589 0.000 2.482 164 V HA 0.302 4.422 4.120 -0.001 0.000 0.295 164 V C -2.137 173.516 176.094 -0.734 0.000 1.026 164 V CA -2.005 59.957 62.300 -0.562 0.000 0.856 164 V CB 1.605 33.289 31.823 -0.232 0.000 1.001 164 V HN 0.748 nan 8.190 nan 0.000 0.424 165 P HA 0.120 nan 4.420 nan 0.000 0.266 165 P C 0.057 177.225 177.300 -0.221 0.000 1.186 165 P CA 0.322 63.148 63.100 -0.456 0.000 0.767 165 P CB 0.292 31.827 31.700 -0.274 0.000 0.820 166 T N -1.614 112.882 114.554 -0.097 0.000 2.927 166 T HA 0.251 4.601 4.350 -0.001 0.000 0.281 166 T C 1.079 175.686 174.700 -0.156 0.000 0.998 166 T CA -0.765 61.286 62.100 -0.081 0.000 1.019 166 T CB 1.048 69.920 68.868 0.006 0.000 1.061 166 T HN 0.343 nan 8.240 nan 0.000 0.518 167 E N 0.182 120.276 120.200 -0.176 0.000 2.114 167 E HA -0.286 4.063 4.350 -0.001 0.000 0.199 167 E C 2.022 178.471 176.600 -0.252 0.000 1.008 167 E CA 1.447 57.685 56.400 -0.269 0.000 0.810 167 E CB -0.132 29.453 29.700 -0.191 0.000 0.739 167 E HN 0.698 nan 8.360 nan 0.000 0.456 168 Q N 1.006 120.726 119.800 -0.133 0.000 2.170 168 Q HA -0.168 4.172 4.340 -0.001 0.000 0.203 168 Q C 1.301 177.234 176.000 -0.112 0.000 0.976 168 Q CA 1.544 57.277 55.803 -0.118 0.000 0.858 168 Q CB 0.047 28.786 28.738 0.001 0.000 0.907 168 Q HN 0.190 nan 8.270 nan 0.000 0.433 169 D N -1.049 119.361 120.400 0.016 0.000 2.117 169 D HA -0.121 4.519 4.640 -0.001 0.000 0.198 169 D C 1.825 178.106 176.300 -0.031 0.000 0.982 169 D CA 1.252 55.360 54.000 0.179 0.000 0.828 169 D CB -0.217 40.734 40.800 0.252 0.000 0.967 169 D HN 0.149 nan 8.370 nan 0.000 0.464 170 V N 1.129 120.841 119.914 -0.338 0.000 2.261 170 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 170 V C 2.679 178.444 176.094 -0.549 0.000 1.047 170 V CA 1.188 63.024 62.300 -0.774 0.000 1.015 170 V CB -0.592 30.465 31.823 -1.278 0.000 0.642 170 V HN 0.200 nan 8.190 nan 0.000 0.446 171 L N -0.115 120.849 121.223 -0.431 0.000 2.197 171 L HA -0.202 4.138 4.340 -0.001 0.000 0.215 171 L C 2.514 179.230 176.870 -0.257 0.000 1.095 171 L CA 1.378 56.038 54.840 -0.301 0.000 0.764 171 L CB -0.467 41.434 42.059 -0.265 0.000 0.897 171 L HN 0.325 nan 8.230 nan 0.000 0.436 172 R N -0.348 119.978 120.500 -0.290 0.000 2.317 172 R HA 0.124 4.463 4.340 -0.001 0.000 0.208 172 R C 0.973 177.231 176.300 -0.070 0.000 0.914 172 R CA 0.161 56.063 56.100 -0.330 0.000 1.060 172 R CB -0.482 29.339 30.300 -0.798 0.000 1.015 172 R HN 0.365 nan 8.270 nan 0.000 0.498 173 S N 1.694 117.421 115.700 0.045 0.000 2.584 173 S HA 0.340 4.810 4.470 -0.001 0.000 0.270 173 S C 0.191 174.875 174.600 0.139 0.000 1.346 173 S CA -0.659 57.655 58.200 0.189 0.000 1.018 173 S CB 1.318 64.631 63.200 0.188 0.000 0.899 173 S HN 0.157 nan 8.310 nan 0.000 0.542 174 R N 0.329 120.932 120.500 0.172 0.000 2.514 174 R HA 0.642 4.982 4.340 -0.001 0.000 0.296 174 R C -2.235 174.138 176.300 0.123 0.000 1.012 174 R CA -0.577 55.600 56.100 0.128 0.000 0.897 174 R CB 1.073 31.442 30.300 0.116 0.000 1.184 174 R HN 0.581 nan 8.270 nan 0.000 0.440 175 V N 4.721 124.702 119.914 0.110 0.000 2.668 175 V HA 0.408 4.527 4.120 -0.001 0.000 0.304 175 V C -0.511 175.634 176.094 0.085 0.000 1.071 175 V CA -1.035 61.322 62.300 0.095 0.000 0.894 175 V CB 1.938 33.819 31.823 0.096 0.000 1.008 175 V HN 0.774 nan 8.190 nan 0.000 0.425 176 K N 2.573 123.019 120.400 0.077 0.000 2.412 176 K HA 0.233 4.553 4.320 -0.001 0.000 0.281 176 K C -0.093 176.555 176.600 0.079 0.000 1.027 176 K CA -0.012 56.321 56.287 0.077 0.000 0.989 176 K CB 0.571 33.114 32.500 0.072 0.000 0.935 176 K HN 0.755 nan 8.250 nan 0.000 0.475 177 T N 4.000 118.607 114.554 0.089 0.000 2.737 177 T HA 0.115 4.464 4.350 -0.001 0.000 0.296 177 T C -0.153 174.607 174.700 0.100 0.000 0.922 177 T CA -0.497 61.658 62.100 0.092 0.000 1.079 177 T CB 0.689 69.616 68.868 0.098 0.000 0.892 177 T HN 0.714 nan 8.240 nan 0.000 0.514 178 T N 0.614 115.219 114.554 0.086 0.000 2.888 178 T HA 0.798 5.148 4.350 -0.001 0.000 0.284 178 T C 0.604 175.354 174.700 0.084 0.000 1.017 178 T CA -0.083 62.067 62.100 0.084 0.000 1.022 178 T CB 1.646 70.552 68.868 0.064 0.000 1.013 178 T HN 1.061 nan 8.240 nan 0.000 0.465 179 G N 1.418 110.273 108.800 0.090 0.000 2.568 179 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.222 179 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.222 179 G C -0.939 174.021 174.900 0.100 0.000 1.321 179 G CA -0.301 44.849 45.100 0.084 0.000 0.893 179 G HN 1.088 nan 8.290 nan 0.000 0.569 180 I N -0.376 120.251 120.570 0.096 0.000 2.722 180 I HA 0.579 4.748 4.170 -0.001 0.000 0.295 180 I C -0.846 175.346 176.117 0.125 0.000 1.161 180 I CA -0.802 60.570 61.300 0.120 0.000 1.032 180 I CB 2.153 40.230 38.000 0.128 0.000 1.244 180 I HN 0.451 nan 8.210 nan 0.000 0.421 181 I N 4.361 125.007 120.570 0.126 0.000 2.466 181 I HA 0.304 4.473 4.170 -0.001 0.000 0.289 181 I C -0.231 175.901 176.117 0.026 0.000 1.026 181 I CA -0.287 61.058 61.300 0.075 0.000 1.078 181 I CB 1.856 39.883 38.000 0.045 0.000 1.249 181 I HN 0.501 nan 8.210 nan 0.000 0.429 182 E N 4.331 124.504 120.200 -0.045 0.000 2.174 182 E HA 0.526 4.876 4.350 -0.001 0.000 0.282 182 E C -1.125 175.340 176.600 -0.224 0.000 0.992 182 E CA -0.420 55.787 56.400 -0.321 0.000 0.803 182 E CB 1.013 30.521 29.700 -0.319 0.000 1.090 182 E HN 0.576 nan 8.360 nan 0.000 0.396 183 T N 4.860 119.265 114.554 -0.249 0.000 2.770 183 T HA 0.279 4.628 4.350 -0.001 0.000 0.283 183 T C -0.705 173.974 174.700 -0.036 0.000 0.988 183 T CA -0.642 61.417 62.100 -0.068 0.000 0.957 183 T CB 1.175 70.061 68.868 0.029 0.000 0.930 183 T HN 0.435 nan 8.240 nan 0.000 0.443 184 Q N 2.886 122.697 119.800 0.020 0.000 2.333 184 Q HA 0.731 5.070 4.340 -0.001 0.000 0.267 184 Q C -1.042 175.061 176.000 0.172 0.000 1.012 184 Q CA -0.933 54.878 55.803 0.013 0.000 0.824 184 Q CB 2.081 30.808 28.738 -0.019 0.000 1.290 184 Q HN 0.776 nan 8.270 nan 0.000 0.449 185 F N -1.975 118.012 119.950 0.060 0.000 2.678 185 F HA 0.549 5.076 4.527 -0.001 0.000 0.308 185 F C -1.101 174.810 175.800 0.185 0.000 1.118 185 F CA -1.016 57.024 58.000 0.068 0.000 0.959 185 F CB 1.379 40.372 39.000 -0.011 0.000 1.305 185 F HN 0.289 nan 8.300 nan 0.000 0.443 186 S N 2.729 118.624 115.700 0.326 0.000 2.457 186 S HA 0.720 5.190 4.470 -0.001 0.000 0.289 186 S C -1.643 173.253 174.600 0.492 0.000 1.163 186 S CA -0.324 58.057 58.200 0.301 0.000 1.078 186 S CB 0.387 63.711 63.200 0.206 0.000 0.987 186 S HN 0.623 nan 8.310 nan 0.000 0.482 187 F N 4.821 124.954 119.950 0.305 0.000 2.730 187 F HA 0.416 4.942 4.527 -0.001 0.000 0.335 187 F C -0.102 175.859 175.800 0.269 0.000 1.212 187 F CA -1.450 56.713 58.000 0.272 0.000 1.016 187 F CB 0.521 39.611 39.000 0.149 0.000 1.290 187 F HN 0.775 nan 8.300 nan 0.000 0.495 188 K N 4.263 124.791 120.400 0.213 0.000 3.125 188 K HA -0.256 4.064 4.320 -0.001 0.000 0.268 188 K C -0.257 176.351 176.600 0.014 0.000 1.078 188 K CA 1.192 57.463 56.287 -0.028 0.000 0.775 188 K CB -1.256 31.034 32.500 -0.349 0.000 1.253 188 K HN 0.864 nan 8.250 nan 0.000 0.486 189 D N -0.355 120.096 120.400 0.085 0.000 2.723 189 D HA -0.187 4.453 4.640 -0.001 0.000 0.236 189 D C -0.993 175.309 176.300 0.003 0.000 1.138 189 D CA 1.297 55.326 54.000 0.049 0.000 0.676 189 D CB -0.305 40.508 40.800 0.021 0.000 1.069 189 D HN 0.356 nan 8.370 nan 0.000 0.430 190 L N 0.537 121.779 121.223 0.031 0.000 2.427 190 L HA 0.351 4.691 4.340 -0.001 0.000 0.264 190 L C -0.045 176.775 176.870 -0.083 0.000 0.989 190 L CA -0.913 53.855 54.840 -0.120 0.000 0.865 190 L CB 1.407 43.310 42.059 -0.260 0.000 1.209 190 L HN -0.097 nan 8.230 nan 0.000 0.430 191 N N 3.239 121.865 118.700 -0.125 0.000 2.406 191 N HA 0.192 4.932 4.740 -0.001 0.000 0.269 191 N C -0.487 174.894 175.510 -0.214 0.000 1.210 191 N CA 0.249 53.248 53.050 -0.086 0.000 0.966 191 N CB 0.094 38.546 38.487 -0.059 0.000 1.293 191 N HN 0.231 nan 8.380 nan 0.000 0.491 192 F N 1.199 120.914 119.950 -0.392 0.000 2.429 192 F HA 0.253 4.780 4.527 -0.001 0.000 0.348 192 F C 1.344 176.927 175.800 -0.362 0.000 1.109 192 F CA -0.135 57.584 58.000 -0.469 0.000 1.232 192 F CB 0.851 39.259 39.000 -0.987 0.000 1.157 192 F HN 0.080 nan 8.300 nan 0.000 0.564 193 R N 3.627 124.082 120.500 -0.073 0.000 2.513 193 R HA 0.289 4.629 4.340 -0.001 0.000 0.283 193 R C -0.860 175.294 176.300 -0.244 0.000 1.535 193 R CA -0.456 55.539 56.100 -0.176 0.000 1.315 193 R CB 1.337 31.646 30.300 0.014 0.000 1.163 193 R HN 0.656 nan 8.270 nan 0.000 0.573 194 M N 3.241 122.670 119.600 -0.286 0.000 2.144 194 M HA 0.392 4.871 4.480 -0.001 0.000 0.356 194 M C -1.378 174.666 176.300 -0.428 0.000 1.217 194 M CA -0.125 55.088 55.300 -0.144 0.000 1.087 194 M CB 0.506 33.153 32.600 0.077 0.000 1.609 194 M HN 0.268 nan 8.290 nan 0.000 0.467 195 F N 2.924 122.897 119.950 0.039 0.000 2.458 195 F HA 0.416 4.943 4.527 -0.001 0.000 0.336 195 F C -0.081 175.705 175.800 -0.023 0.000 1.114 195 F CA -0.778 57.226 58.000 0.006 0.000 0.987 195 F CB 1.178 40.171 39.000 -0.012 0.000 1.130 195 F HN 0.467 nan 8.300 nan 0.000 0.458 196 D N 1.803 122.277 120.400 0.123 0.000 2.198 196 D HA 0.666 5.306 4.640 -0.001 0.000 0.247 196 D C -1.389 174.948 176.300 0.061 0.000 1.010 196 D CA -0.376 53.659 54.000 0.058 0.000 0.880 196 D CB 2.210 43.037 40.800 0.046 0.000 1.209 196 D HN 0.420 nan 8.370 nan 0.000 0.451 197 V N 1.540 121.470 119.914 0.026 0.000 3.204 197 V HA 0.712 4.832 4.120 -0.001 0.000 0.298 197 V C 0.013 176.196 176.094 0.149 0.000 1.328 197 V CA -0.242 62.099 62.300 0.068 0.000 1.035 197 V CB 1.840 33.636 31.823 -0.045 0.000 1.095 197 V HN 0.667 nan 8.190 nan 0.000 0.442 198 G N 1.738 110.677 108.800 0.231 0.000 2.491 198 G HA2 0.446 4.405 3.960 -0.001 0.000 0.238 198 G HA3 0.446 4.405 3.960 -0.001 0.000 0.238 198 G C 0.851 176.002 174.900 0.419 0.000 1.277 198 G CA 0.315 45.567 45.100 0.252 0.000 0.851 198 G HN 1.635 nan 8.290 nan 0.000 0.573 199 G N 0.079 109.069 108.800 0.317 0.000 2.944 199 G HA2 0.129 4.089 3.960 -0.001 0.000 0.223 199 G HA3 0.129 4.089 3.960 -0.001 0.000 0.223 199 G C 0.660 175.670 174.900 0.184 0.000 1.071 199 G CA -0.212 45.120 45.100 0.387 0.000 0.806 199 G HN 0.606 nan 8.290 nan 0.000 0.538 200 Q N 0.457 120.332 119.800 0.126 0.000 2.364 200 Q HA 0.234 4.574 4.340 -0.001 0.000 0.267 200 Q C 1.112 177.119 176.000 0.011 0.000 0.999 200 Q CA -0.340 55.504 55.803 0.067 0.000 0.886 200 Q CB 1.218 29.995 28.738 0.064 0.000 1.243 200 Q HN 0.216 nan 8.270 nan 0.000 0.415 201 R N 0.716 121.207 120.500 -0.016 0.000 2.224 201 R HA -0.316 4.024 4.340 -0.001 0.000 0.251 201 R C 2.372 178.616 176.300 -0.093 0.000 1.123 201 R CA 2.350 58.409 56.100 -0.069 0.000 0.944 201 R CB -0.759 29.524 30.300 -0.027 0.000 0.910 201 R HN 0.832 nan 8.270 nan 0.000 0.440 202 S N 0.529 116.206 115.700 -0.037 0.000 2.440 202 S HA -0.147 4.323 4.470 -0.001 0.000 0.240 202 S C 1.388 175.970 174.600 -0.030 0.000 1.014 202 S CA 1.325 59.509 58.200 -0.026 0.000 0.980 202 S CB -0.104 63.099 63.200 0.006 0.000 0.775 202 S HN 0.322 nan 8.310 nan 0.000 0.499 203 E N 0.926 121.110 120.200 -0.027 0.000 2.452 203 E HA 0.135 4.485 4.350 -0.001 0.000 0.197 203 E C 1.941 178.472 176.600 -0.114 0.000 1.022 203 E CA 0.034 56.456 56.400 0.038 0.000 0.890 203 E CB -0.122 29.672 29.700 0.157 0.000 0.918 203 E HN 0.662 nan 8.360 nan 0.000 0.496 204 R N 1.132 121.328 120.500 -0.506 0.000 2.193 204 R HA 0.019 4.359 4.340 -0.001 0.000 0.213 204 R C 1.895 177.712 176.300 -0.805 0.000 1.055 204 R CA 0.538 55.784 56.100 -1.423 0.000 0.995 204 R CB -0.144 29.382 30.300 -1.290 0.000 0.893 204 R HN 0.123 nan 8.270 nan 0.000 0.459 205 K N 1.806 122.005 120.400 -0.335 0.000 2.057 205 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 205 K C 1.876 178.431 176.600 -0.074 0.000 1.049 205 K CA 1.545 57.736 56.287 -0.160 0.000 0.931 205 K CB -0.200 32.252 32.500 -0.079 0.000 0.714 205 K HN 0.210 nan 8.250 nan 0.000 0.440 206 K N 0.135 120.559 120.400 0.040 0.000 2.525 206 K HA -0.054 4.266 4.320 -0.001 0.000 0.192 206 K C 0.792 177.494 176.600 0.169 0.000 1.029 206 K CA 0.324 56.713 56.287 0.170 0.000 1.029 206 K CB -0.021 32.615 32.500 0.226 0.000 0.814 206 K HN 0.128 nan 8.250 nan 0.000 0.503 207 W N 2.373 123.541 121.300 -0.219 0.000 2.335 207 W HA -0.121 4.539 4.660 -0.001 0.000 0.311 207 W C 1.857 177.722 176.519 -1.090 0.000 1.213 207 W CA 0.566 57.634 57.345 -0.461 0.000 1.274 207 W CB -0.940 28.351 29.460 -0.281 0.000 1.148 207 W HN 0.151 nan 8.180 nan 0.000 0.498 208 I N -1.279 118.799 120.570 -0.820 0.000 2.300 208 I HA -0.337 3.832 4.170 -0.001 0.000 0.252 208 I C 2.086 177.801 176.117 -0.669 0.000 1.119 208 I CA 1.785 62.517 61.300 -0.946 0.000 1.384 208 I CB -1.688 36.067 38.000 -0.409 0.000 1.062 208 I HN 0.049 nan 8.210 nan 0.000 0.426 209 H N 0.453 119.309 119.070 -0.357 0.000 2.543 209 H HA 0.013 4.569 4.556 -0.000 0.000 0.286 209 H C 1.600 176.773 175.328 -0.258 0.000 1.037 209 H CA 1.306 57.215 56.048 -0.230 0.000 1.250 209 H CB -0.096 29.583 29.762 -0.139 0.000 1.373 209 H HN 0.521 nan 8.280 nan 0.000 0.580 210 C N -0.421 118.730 119.300 -0.248 0.000 3.336 210 C HA 0.189 4.649 4.460 -0.001 0.000 0.291 210 C C 1.570 176.543 174.990 -0.029 0.000 1.363 210 C CA -0.659 58.243 59.018 -0.192 0.000 1.737 210 C CB -1.048 26.564 27.740 -0.215 0.000 2.274 210 C HN 0.207 nan 8.230 nan 0.000 0.663 211 F N 2.369 122.157 119.950 -0.270 0.000 2.816 211 F HA 0.147 4.674 4.527 -0.000 0.000 0.302 211 F C 1.049 176.548 175.800 -0.501 0.000 1.178 211 F CA -0.031 57.749 58.000 -0.368 0.000 1.421 211 F CB -0.980 37.613 39.000 -0.679 0.000 1.114 211 F HN 0.409 nan 8.300 nan 0.000 0.573 212 E N -0.415 119.677 120.200 -0.180 0.000 2.200 212 E HA 0.405 4.755 4.350 -0.001 0.000 0.283 212 E C 1.071 177.688 176.600 0.028 0.000 1.015 212 E CA 0.003 56.355 56.400 -0.079 0.000 0.819 212 E CB 0.804 30.480 29.700 -0.039 0.000 1.081 212 E HN 0.252 nan 8.360 nan 0.000 0.397 213 G N 2.386 111.241 108.800 0.092 0.000 2.305 213 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.287 213 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.287 213 G C 0.180 175.125 174.900 0.075 0.000 1.036 213 G CA -0.017 45.132 45.100 0.080 0.000 0.887 213 G HN 0.381 nan 8.290 nan 0.000 0.505 214 V N 0.791 120.778 119.914 0.122 0.000 2.439 214 V HA 0.235 4.355 4.120 -0.001 0.000 0.271 214 V C 1.822 177.955 176.094 0.065 0.000 1.040 214 V CA 0.749 63.111 62.300 0.103 0.000 1.002 214 V CB 0.902 32.819 31.823 0.157 0.000 1.000 214 V HN 0.492 nan 8.190 nan 0.000 0.477 215 T N 2.747 117.313 114.554 0.020 0.000 2.770 215 T HA -0.058 4.292 4.350 -0.001 0.000 0.263 215 T C 0.554 175.236 174.700 -0.029 0.000 1.039 215 T CA 1.016 63.106 62.100 -0.017 0.000 1.142 215 T CB 0.069 68.898 68.868 -0.065 0.000 0.868 215 T HN 0.688 nan 8.240 nan 0.000 0.435 216 C N 0.359 119.640 119.300 -0.031 0.000 2.888 216 C HA 0.746 5.205 4.460 -0.001 0.000 0.308 216 C C -1.670 173.270 174.990 -0.083 0.000 1.213 216 C CA -1.337 57.651 59.018 -0.050 0.000 1.461 216 C CB 0.510 28.239 27.740 -0.017 0.000 1.934 216 C HN 0.488 nan 8.230 nan 0.000 0.474 217 I N 4.887 125.375 120.570 -0.138 0.000 2.466 217 I HA 0.442 4.611 4.170 -0.001 0.000 0.289 217 I C -0.606 175.433 176.117 -0.130 0.000 1.026 217 I CA -0.364 60.829 61.300 -0.178 0.000 1.078 217 I CB 1.663 39.465 38.000 -0.330 0.000 1.249 217 I HN 0.525 nan 8.210 nan 0.000 0.429 218 I N 6.570 127.043 120.570 -0.161 0.000 2.306 218 I HA 0.229 4.399 4.170 -0.001 0.000 0.288 218 I C -0.705 175.270 176.117 -0.235 0.000 1.036 218 I CA -0.407 60.694 61.300 -0.330 0.000 1.221 218 I CB 0.762 38.475 38.000 -0.478 0.000 1.385 218 I HN 0.388 nan 8.210 nan 0.000 0.472 219 F N 8.093 127.896 119.950 -0.246 0.000 2.410 219 F HA 0.541 5.068 4.527 -0.001 0.000 0.349 219 F C -0.180 175.513 175.800 -0.178 0.000 1.117 219 F CA -0.413 57.514 58.000 -0.122 0.000 1.104 219 F CB 0.689 39.723 39.000 0.056 0.000 1.122 219 F HN 0.206 nan 8.300 nan 0.000 0.483 220 I N 6.052 126.267 120.570 -0.593 0.000 2.354 220 I HA 0.570 4.740 4.170 -0.001 0.000 0.292 220 I C -0.533 175.371 176.117 -0.354 0.000 0.989 220 I CA -0.748 60.368 61.300 -0.307 0.000 1.188 220 I CB 1.478 39.385 38.000 -0.155 0.000 1.342 220 I HN 0.698 nan 8.210 nan 0.000 0.457 221 A N 5.089 127.785 122.820 -0.207 0.000 2.353 221 A HA 0.805 5.125 4.320 -0.001 0.000 0.299 221 A C -0.265 177.238 177.584 -0.134 0.000 1.089 221 A CA -0.630 51.299 52.037 -0.181 0.000 0.736 221 A CB 1.346 20.036 19.000 -0.517 0.000 1.195 221 A HN 0.789 nan 8.150 nan 0.000 0.447 222 A N 2.692 125.480 122.820 -0.053 0.000 2.395 222 A HA 0.455 4.775 4.320 -0.001 0.000 0.286 222 A C 0.998 178.560 177.584 -0.036 0.000 1.193 222 A CA -0.398 51.620 52.037 -0.033 0.000 0.852 222 A CB -0.211 18.785 19.000 -0.005 0.000 1.118 222 A HN 0.923 nan 8.150 nan 0.000 0.524 223 L N 2.766 123.926 121.223 -0.105 0.000 2.129 223 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 223 L C 2.503 179.391 176.870 0.030 0.000 1.087 223 L CA 2.485 57.178 54.840 -0.244 0.000 0.757 223 L CB -1.393 40.286 42.059 -0.633 0.000 0.896 223 L HN 0.752 nan 8.230 nan 0.000 0.434 224 S N -0.521 115.245 115.700 0.110 0.000 2.453 224 S HA -0.014 4.456 4.470 -0.001 0.000 0.231 224 S C 1.888 176.451 174.600 -0.061 0.000 1.005 224 S CA 0.695 58.963 58.200 0.115 0.000 0.949 224 S CB -0.249 62.990 63.200 0.064 0.000 0.774 224 S HN 0.457 nan 8.310 nan 0.000 0.510 225 A N 1.434 124.244 122.820 -0.017 0.000 2.235 225 A HA 0.144 4.464 4.320 -0.001 0.000 0.208 225 A C 1.674 179.204 177.584 -0.090 0.000 1.172 225 A CA 0.295 52.290 52.037 -0.070 0.000 0.786 225 A CB -0.996 17.994 19.000 -0.017 0.000 0.804 225 A HN 0.734 nan 8.150 nan 0.000 0.479 226 Y N 0.620 120.874 120.300 -0.076 0.000 2.207 226 Y HA -0.182 4.368 4.550 0.000 0.000 0.287 226 Y C 1.343 177.142 175.900 -0.169 0.000 1.156 226 Y CA 1.163 59.168 58.100 -0.158 0.000 1.182 226 Y CB -0.427 37.965 38.460 -0.114 0.000 0.979 226 Y HN 0.418 nan 8.280 nan 0.000 0.521 227 D N -0.162 119.965 120.400 -0.454 0.000 2.363 227 D HA 0.118 4.758 4.640 -0.001 0.000 0.214 227 D C 0.079 176.239 176.300 -0.233 0.000 1.093 227 D CA -0.024 53.803 54.000 -0.289 0.000 0.837 227 D CB -0.351 40.229 40.800 -0.367 0.000 0.948 227 D HN 0.407 nan 8.370 nan 0.000 0.507 228 M N 0.403 119.870 119.600 -0.221 0.000 2.478 228 M HA 0.395 4.874 4.480 -0.001 0.000 0.327 228 M C -0.521 175.710 176.300 -0.114 0.000 1.187 228 M CA -0.905 54.297 55.300 -0.162 0.000 1.022 228 M CB 2.945 35.456 32.600 -0.148 0.000 1.629 228 M HN -0.285 nan 8.290 nan 0.000 0.461 229 V N 2.781 122.645 119.914 -0.083 0.000 2.769 229 V HA 0.461 4.581 4.120 -0.001 0.000 0.312 229 V C -0.141 175.942 176.094 -0.019 0.000 1.058 229 V CA -0.910 61.363 62.300 -0.045 0.000 0.952 229 V CB 2.242 34.045 31.823 -0.033 0.000 1.019 229 V HN 0.657 nan 8.190 nan 0.000 0.445 230 L N 3.567 124.794 121.223 0.007 0.000 2.483 230 L HA 0.108 4.448 4.340 -0.001 0.000 0.275 230 L C 1.343 178.229 176.870 0.028 0.000 1.220 230 L CA 0.015 54.869 54.840 0.024 0.000 0.833 230 L CB 0.901 42.986 42.059 0.043 0.000 1.102 230 L HN 0.528 nan 8.230 nan 0.000 0.490 231 V N 1.422 121.357 119.914 0.034 0.000 2.427 231 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 231 V C 1.976 178.094 176.094 0.040 0.000 1.051 231 V CA 1.579 63.902 62.300 0.039 0.000 1.048 231 V CB -0.592 31.258 31.823 0.044 0.000 0.666 231 V HN 0.786 nan 8.190 nan 0.000 0.456 232 E N 0.135 120.359 120.200 0.040 0.000 2.047 232 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 232 E C 0.847 177.469 176.600 0.037 0.000 0.987 232 E CA 1.222 57.644 56.400 0.038 0.000 0.799 232 E CB 0.075 29.798 29.700 0.038 0.000 0.752 232 E HN 0.471 nan 8.360 nan 0.000 0.449 233 D N -0.435 119.990 120.400 0.041 0.000 2.476 233 D HA 0.021 4.661 4.640 -0.001 0.000 0.251 233 D C -0.663 175.661 176.300 0.040 0.000 1.291 233 D CA -0.415 53.610 54.000 0.042 0.000 0.939 233 D CB 0.825 41.654 40.800 0.049 0.000 1.221 233 D HN -0.077 nan 8.370 nan 0.000 0.567 234 D N 2.129 122.550 120.400 0.035 0.000 2.351 234 D HA -0.170 4.469 4.640 -0.001 0.000 0.216 234 D C 0.715 177.032 176.300 0.029 0.000 0.968 234 D CA 0.977 54.994 54.000 0.029 0.000 0.899 234 D CB 0.065 40.883 40.800 0.031 0.000 0.907 234 D HN 0.536 nan 8.370 nan 0.000 0.514 235 E N -0.384 119.839 120.200 0.038 0.000 2.474 235 E HA 0.134 4.484 4.350 -0.001 0.000 0.194 235 E C -0.196 176.441 176.600 0.062 0.000 1.041 235 E CA -0.070 56.357 56.400 0.045 0.000 0.874 235 E CB 0.959 30.686 29.700 0.047 0.000 0.914 235 E HN 0.106 nan 8.360 nan 0.000 0.498 236 V N 2.691 122.643 119.914 0.063 0.000 2.370 236 V HA 0.065 4.185 4.120 -0.001 0.000 0.279 236 V C 0.126 176.254 176.094 0.057 0.000 1.029 236 V CA -0.988 61.367 62.300 0.091 0.000 0.870 236 V CB 1.287 33.176 31.823 0.110 0.000 0.984 236 V HN 0.215 nan 8.190 nan 0.000 0.451 237 N N 3.880 122.610 118.700 0.052 0.000 2.438 237 N HA 0.030 4.770 4.740 -0.001 0.000 0.267 237 N C 1.256 176.718 175.510 -0.079 0.000 1.222 237 N CA -0.093 52.901 53.050 -0.094 0.000 0.930 237 N CB 0.658 38.923 38.487 -0.370 0.000 1.083 237 N HN 0.572 nan 8.380 nan 0.000 0.476 238 R N 3.607 124.065 120.500 -0.071 0.000 2.140 238 R HA -0.200 4.140 4.340 -0.001 0.000 0.250 238 R C 2.132 178.426 176.300 -0.010 0.000 1.150 238 R CA 2.127 58.212 56.100 -0.026 0.000 0.966 238 R CB -0.092 30.184 30.300 -0.040 0.000 0.869 238 R HN 0.717 nan 8.270 nan 0.000 0.445 239 M N -1.378 118.171 119.600 -0.086 0.000 2.349 239 M HA -0.097 4.383 4.480 -0.001 0.000 0.266 239 M C 1.485 177.781 176.300 -0.006 0.000 1.076 239 M CA 1.474 56.766 55.300 -0.012 0.000 1.126 239 M CB 0.039 32.608 32.600 -0.052 0.000 1.392 239 M HN 0.349 nan 8.290 nan 0.000 0.440 240 H N -0.942 118.043 119.070 -0.141 0.000 2.299 240 H HA -0.200 4.355 4.556 -0.001 0.000 0.302 240 H C 1.937 176.859 175.328 -0.676 0.000 1.078 240 H CA 1.454 57.312 56.048 -0.316 0.000 1.323 240 H CB 0.031 29.696 29.762 -0.161 0.000 1.381 240 H HN 0.363 nan 8.280 nan 0.000 0.498 241 E N 0.810 120.907 120.200 -0.171 0.000 2.065 241 E HA -0.230 4.119 4.350 -0.001 0.000 0.201 241 E C 2.476 179.106 176.600 0.050 0.000 1.016 241 E CA 1.696 58.093 56.400 -0.005 0.000 0.818 241 E CB -0.326 29.447 29.700 0.121 0.000 0.749 241 E HN 0.204 nan 8.360 nan 0.000 0.453 242 S N -1.022 114.759 115.700 0.136 0.000 2.382 242 S HA -0.103 4.367 4.470 -0.001 0.000 0.228 242 S C 1.923 176.758 174.600 0.391 0.000 1.027 242 S CA 1.201 59.620 58.200 0.364 0.000 0.991 242 S CB -0.319 63.145 63.200 0.441 0.000 0.823 242 S HN 0.372 nan 8.310 nan 0.000 0.469 243 L N 0.650 121.899 121.223 0.043 0.000 2.056 243 L HA -0.091 4.248 4.340 -0.001 0.000 0.207 243 L C 2.635 179.537 176.870 0.053 0.000 1.078 243 L CA 1.400 56.141 54.840 -0.166 0.000 0.749 243 L CB -0.728 41.153 42.059 -0.296 0.000 0.901 243 L HN 0.411 nan 8.230 nan 0.000 0.433 244 H N -0.594 118.550 119.070 0.123 0.000 2.319 244 H HA -0.201 4.355 4.556 -0.001 0.000 0.299 244 H C 2.078 177.496 175.328 0.151 0.000 1.092 244 H CA 1.537 57.648 56.048 0.106 0.000 1.302 244 H CB -0.600 29.225 29.762 0.104 0.000 1.373 244 H HN 0.174 nan 8.280 nan 0.000 0.497 245 L N 0.400 121.845 121.223 0.370 0.000 2.012 245 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 245 L C 2.380 179.440 176.870 0.318 0.000 1.073 245 L CA 1.409 56.487 54.840 0.396 0.000 0.748 245 L CB -0.983 41.387 42.059 0.518 0.000 0.891 245 L HN 0.080 nan 8.230 nan 0.000 0.431 246 F N 0.454 120.387 119.950 -0.028 0.000 2.171 246 F HA -0.231 4.296 4.527 -0.001 0.000 0.300 246 F C 2.373 178.067 175.800 -0.176 0.000 1.090 246 F CA 1.910 59.587 58.000 -0.539 0.000 1.293 246 F CB -0.700 37.972 39.000 -0.545 0.000 1.013 246 F HN 0.400 nan 8.300 nan 0.000 0.486 247 N N -0.596 118.086 118.700 -0.030 0.000 2.043 247 N HA -0.213 4.526 4.740 -0.001 0.000 0.193 247 N C 1.925 177.396 175.510 -0.065 0.000 1.037 247 N CA 1.599 54.598 53.050 -0.085 0.000 0.851 247 N CB -0.114 38.392 38.487 0.031 0.000 1.027 247 N HN 0.278 nan 8.380 nan 0.000 0.422 248 S N 0.764 116.499 115.700 0.057 0.000 2.351 248 S HA -0.141 4.329 4.470 -0.001 0.000 0.220 248 S C 1.973 176.680 174.600 0.179 0.000 1.035 248 S CA 1.045 59.330 58.200 0.142 0.000 1.031 248 S CB -0.313 63.019 63.200 0.221 0.000 0.928 248 S HN 0.251 nan 8.310 nan 0.000 0.433 249 I N 1.093 121.744 120.570 0.135 0.000 2.226 249 I HA -0.145 4.024 4.170 -0.001 0.000 0.245 249 I C 2.640 178.751 176.117 -0.009 0.000 1.100 249 I CA 0.491 61.858 61.300 0.112 0.000 1.374 249 I CB -0.863 37.198 38.000 0.101 0.000 1.057 249 I HN 0.404 nan 8.210 nan 0.000 0.413 250 C N 1.351 120.441 119.300 -0.350 0.000 2.442 250 C HA -0.131 4.329 4.460 -0.001 0.000 0.279 250 C C 1.814 176.713 174.990 -0.152 0.000 1.237 250 C CA 0.855 59.588 59.018 -0.474 0.000 1.722 250 C CB -1.231 25.919 27.740 -0.983 0.000 2.056 250 C HN 0.477 nan 8.230 nan 0.000 0.469 251 N N 0.589 119.222 118.700 -0.111 0.000 3.052 251 N HA 0.083 4.823 4.740 -0.001 0.000 0.302 251 N C -0.512 175.016 175.510 0.029 0.000 1.332 251 N CA 0.226 53.249 53.050 -0.044 0.000 1.129 251 N CB -0.583 37.861 38.487 -0.072 0.000 1.436 251 N HN 0.672 nan 8.380 nan 0.000 0.536 252 H N 1.450 120.533 119.070 0.022 0.000 2.638 252 H HA 0.150 4.706 4.556 -0.001 0.000 0.303 252 H C 1.058 176.305 175.328 -0.134 0.000 1.034 252 H CA -0.366 55.673 56.048 -0.016 0.000 1.225 252 H CB 0.818 30.607 29.762 0.044 0.000 1.394 252 H HN 0.223 nan 8.280 nan 0.000 0.477 253 R N 2.636 122.922 120.500 -0.356 0.000 2.270 253 R HA -0.319 4.020 4.340 -0.001 0.000 0.260 253 R C 0.874 177.044 176.300 -0.217 0.000 1.127 253 R CA 2.263 58.184 56.100 -0.297 0.000 0.969 253 R CB -0.933 29.119 30.300 -0.414 0.000 0.918 253 R HN 0.455 nan 8.270 nan 0.000 0.455 254 Y N 0.326 120.475 120.300 -0.252 0.000 2.483 254 Y HA -0.046 4.503 4.550 -0.001 0.000 0.291 254 Y C 0.358 176.036 175.900 -0.370 0.000 1.143 254 Y CA 0.733 58.618 58.100 -0.357 0.000 1.289 254 Y CB 0.151 38.280 38.460 -0.551 0.000 0.983 254 Y HN -0.027 nan 8.280 nan 0.000 0.556 255 F N -1.423 118.644 119.950 0.194 0.000 2.359 255 F HA 0.574 5.100 4.527 -0.001 0.000 0.369 255 F C 0.528 176.331 175.800 0.004 0.000 1.084 255 F CA -1.200 56.828 58.000 0.047 0.000 1.096 255 F CB 0.675 39.651 39.000 -0.039 0.000 1.335 255 F HN -0.144 nan 8.300 nan 0.000 0.457 256 A N 0.944 123.844 122.820 0.133 0.000 2.242 256 A HA 0.187 4.507 4.320 -0.001 0.000 0.205 256 A C 1.344 178.948 177.584 0.033 0.000 1.353 256 A CA 0.738 52.805 52.037 0.050 0.000 1.005 256 A CB 0.003 19.007 19.000 0.007 0.000 1.127 256 A HN 0.515 nan 8.150 nan 0.000 0.498 257 T N -1.656 112.928 114.554 0.051 0.000 3.058 257 T HA 0.209 4.558 4.350 -0.001 0.000 0.278 257 T C 0.681 175.399 174.700 0.029 0.000 0.974 257 T CA 0.633 62.748 62.100 0.024 0.000 0.893 257 T CB -0.529 68.349 68.868 0.017 0.000 1.138 257 T HN 0.477 nan 8.240 nan 0.000 0.529 258 T N 1.919 116.513 114.554 0.067 0.000 2.851 258 T HA 0.453 4.803 4.350 -0.001 0.000 0.298 258 T C 0.099 174.787 174.700 -0.019 0.000 0.977 258 T CA -0.503 61.620 62.100 0.039 0.000 1.126 258 T CB 0.690 69.609 68.868 0.086 0.000 0.916 258 T HN 0.210 nan 8.240 nan 0.000 0.529 259 S N 4.685 120.360 115.700 -0.041 0.000 2.505 259 S HA 0.431 4.900 4.470 -0.001 0.000 0.276 259 S C 0.254 174.812 174.600 -0.070 0.000 1.274 259 S CA -1.011 57.155 58.200 -0.055 0.000 1.053 259 S CB -0.040 63.132 63.200 -0.047 0.000 0.919 259 S HN 0.929 nan 8.310 nan 0.000 0.490 260 I N 2.443 122.974 120.570 -0.065 0.000 2.436 260 I HA 0.736 4.906 4.170 -0.001 0.000 0.289 260 I C -0.642 175.486 176.117 0.018 0.000 1.010 260 I CA -1.177 60.094 61.300 -0.047 0.000 1.098 260 I CB 1.559 39.514 38.000 -0.075 0.000 1.266 260 I HN 0.512 nan 8.210 nan 0.000 0.434 261 V N 5.087 125.009 119.914 0.013 0.000 2.715 261 V HA 0.657 4.777 4.120 -0.001 0.000 0.310 261 V C -1.076 175.032 176.094 0.025 0.000 1.054 261 V CA -0.763 61.567 62.300 0.051 0.000 0.928 261 V CB 1.737 33.610 31.823 0.084 0.000 1.007 261 V HN 0.798 nan 8.190 nan 0.000 0.437 262 L N 4.708 125.984 121.223 0.089 0.000 2.307 262 L HA 0.688 5.028 4.340 -0.001 0.000 0.284 262 L C -1.087 175.953 176.870 0.283 0.000 1.023 262 L CA -0.198 54.659 54.840 0.028 0.000 0.810 262 L CB 1.277 43.227 42.059 -0.181 0.000 1.231 262 L HN 0.669 nan 8.230 nan 0.000 0.423 263 F N 6.025 125.953 119.950 -0.036 0.000 2.375 263 F HA 0.389 4.916 4.527 -0.001 0.000 0.361 263 F C -0.121 175.604 175.800 -0.125 0.000 1.117 263 F CA -1.033 56.957 58.000 -0.018 0.000 1.037 263 F CB 1.133 40.133 39.000 -0.000 0.000 1.192 263 F HN 0.243 nan 8.300 nan 0.000 0.452 264 L N 4.439 125.684 121.223 0.038 0.000 2.358 264 L HA 0.211 4.551 4.340 -0.001 0.000 0.274 264 L C 0.256 177.090 176.870 -0.061 0.000 1.136 264 L CA -0.268 54.501 54.840 -0.118 0.000 0.970 264 L CB -0.079 41.880 42.059 -0.167 0.000 1.314 264 L HN 0.495 nan 8.230 nan 0.000 0.427 265 N N 2.534 121.212 118.700 -0.037 0.000 2.463 265 N HA 0.195 4.934 4.740 -0.001 0.000 0.270 265 N C -0.297 175.215 175.510 0.004 0.000 1.205 265 N CA -0.302 52.744 53.050 -0.007 0.000 0.974 265 N CB 0.577 39.077 38.487 0.022 0.000 1.197 265 N HN 0.291 nan 8.380 nan 0.000 0.504 266 K N -0.441 119.977 120.400 0.030 0.000 3.162 266 K HA -0.218 4.101 4.320 -0.001 0.000 0.268 266 K C 0.336 177.031 176.600 0.159 0.000 1.062 266 K CA 0.732 57.058 56.287 0.065 0.000 0.769 266 K CB -1.276 31.253 32.500 0.049 0.000 1.274 266 K HN 0.707 nan 8.250 nan 0.000 0.478 267 K N 0.255 120.769 120.400 0.191 0.000 2.155 267 K HA -0.161 4.158 4.320 -0.001 0.000 0.203 267 K C 1.387 178.208 176.600 0.369 0.000 1.052 267 K CA 1.670 58.193 56.287 0.394 0.000 0.948 267 K CB 0.008 32.749 32.500 0.403 0.000 0.728 267 K HN 0.395 nan 8.250 nan 0.000 0.448 268 D N 2.008 122.518 120.400 0.183 0.000 2.084 268 D HA -0.165 4.475 4.640 -0.001 0.000 0.194 268 D C 2.102 178.473 176.300 0.118 0.000 0.990 268 D CA 1.267 55.326 54.000 0.099 0.000 0.826 268 D CB -0.644 40.185 40.800 0.048 0.000 0.971 268 D HN 0.156 nan 8.370 nan 0.000 0.453 269 V N 0.474 120.470 119.914 0.137 0.000 2.343 269 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 269 V C 2.403 178.623 176.094 0.211 0.000 1.051 269 V CA 1.507 63.885 62.300 0.130 0.000 1.036 269 V CB -0.912 30.971 31.823 0.100 0.000 0.654 269 V HN 0.051 nan 8.190 nan 0.000 0.451 270 F N 1.802 121.836 119.950 0.141 0.000 2.069 270 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 270 F C 2.639 178.596 175.800 0.261 0.000 1.113 270 F CA 1.780 59.916 58.000 0.227 0.000 1.214 270 F CB -0.817 38.335 39.000 0.252 0.000 0.978 270 F HN 0.114 nan 8.300 nan 0.000 0.474 271 S N 0.228 116.017 115.700 0.148 0.000 2.389 271 S HA -0.265 4.205 4.470 -0.001 0.000 0.231 271 S C 1.843 176.382 174.600 -0.103 0.000 1.052 271 S CA 1.808 59.951 58.200 -0.096 0.000 1.053 271 S CB -0.398 62.701 63.200 -0.169 0.000 0.886 271 S HN 0.493 nan 8.310 nan 0.000 0.456 272 E N 0.663 120.848 120.200 -0.025 0.000 2.102 272 E HA 0.032 4.382 4.350 -0.001 0.000 0.190 272 E C 2.076 178.673 176.600 -0.006 0.000 0.971 272 E CA 0.540 56.930 56.400 -0.017 0.000 0.821 272 E CB -0.351 29.354 29.700 0.009 0.000 0.777 272 E HN 0.508 nan 8.360 nan 0.000 0.460 273 K N 0.891 121.309 120.400 0.029 0.000 2.063 273 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 273 K C 2.169 178.842 176.600 0.122 0.000 1.048 273 K CA 0.964 57.281 56.287 0.050 0.000 0.928 273 K CB -0.198 32.334 32.500 0.053 0.000 0.713 273 K HN -0.034 nan 8.250 nan 0.000 0.442 274 I N 2.123 122.752 120.570 0.099 0.000 2.194 274 I HA -0.319 3.851 4.170 -0.001 0.000 0.246 274 I C 1.669 177.822 176.117 0.060 0.000 1.093 274 I CA 1.682 63.027 61.300 0.075 0.000 1.355 274 I CB -0.222 37.613 38.000 -0.275 0.000 1.046 274 I HN 0.176 nan 8.210 nan 0.000 0.413 275 K N -0.047 120.355 120.400 0.004 0.000 2.015 275 K HA -0.287 4.032 4.320 -0.001 0.000 0.216 275 K C 2.127 178.739 176.600 0.019 0.000 1.052 275 K CA 2.181 58.474 56.287 0.010 0.000 0.937 275 K CB -0.339 32.155 32.500 -0.011 0.000 0.719 275 K HN 0.113 nan 8.250 nan 0.000 0.446 276 K N 0.312 120.714 120.400 0.003 0.000 2.356 276 K HA 0.122 4.442 4.320 -0.001 0.000 0.195 276 K C -0.384 176.182 176.600 -0.055 0.000 1.037 276 K CA 0.276 56.542 56.287 -0.034 0.000 1.014 276 K CB 0.625 33.096 32.500 -0.047 0.000 0.815 276 K HN 0.159 nan 8.250 nan 0.000 0.507 277 A N 0.685 123.536 122.820 0.053 0.000 2.303 277 A HA 0.407 4.727 4.320 -0.001 0.000 0.320 277 A C -1.367 176.415 177.584 0.330 0.000 1.192 277 A CA -0.659 51.467 52.037 0.149 0.000 0.821 277 A CB 0.064 19.175 19.000 0.185 0.000 1.188 277 A HN 0.467 nan 8.150 nan 0.000 0.492 278 H N 2.603 121.811 119.070 0.230 0.000 2.878 278 H HA 0.072 4.628 4.556 0.000 0.000 0.290 278 H C 1.119 176.526 175.328 0.131 0.000 1.065 278 H CA -0.625 55.519 56.048 0.159 0.000 1.477 278 H CB 1.048 30.884 29.762 0.123 0.000 1.484 278 H HN 0.674 nan 8.280 nan 0.000 0.504 279 L N 3.154 124.391 121.223 0.023 0.000 2.129 279 L HA -0.238 4.102 4.340 -0.001 0.000 0.212 279 L C 1.915 178.802 176.870 0.027 0.000 1.087 279 L CA 1.582 56.253 54.840 -0.281 0.000 0.757 279 L CB -0.613 41.208 42.059 -0.397 0.000 0.896 279 L HN 0.579 nan 8.230 nan 0.000 0.434 280 S N -0.419 115.388 115.700 0.177 0.000 2.441 280 S HA -0.246 4.223 4.470 -0.001 0.000 0.242 280 S C 1.938 176.642 174.600 0.174 0.000 1.018 280 S CA 1.751 60.069 58.200 0.198 0.000 0.988 280 S CB -0.774 62.495 63.200 0.115 0.000 0.778 280 S HN 0.567 nan 8.310 nan 0.000 0.498 281 I N 0.932 121.611 120.570 0.182 0.000 2.113 281 I HA -0.229 3.940 4.170 -0.001 0.000 0.238 281 I C 2.786 178.938 176.117 0.058 0.000 1.070 281 I CA 1.417 62.802 61.300 0.142 0.000 1.332 281 I CB -0.497 37.607 38.000 0.174 0.000 1.044 281 I HN 0.506 nan 8.210 nan 0.000 0.402 282 C N 0.522 119.797 119.300 -0.041 0.000 2.467 282 C HA -0.016 4.443 4.460 -0.001 0.000 0.279 282 C C 1.061 175.907 174.990 -0.240 0.000 1.347 282 C CA -0.061 58.760 59.018 -0.328 0.000 1.748 282 C CB -0.890 26.500 27.740 -0.583 0.000 1.977 282 C HN 0.296 nan 8.230 nan 0.000 0.501 283 F N 2.301 122.363 119.950 0.187 0.000 2.453 283 F HA 0.391 4.918 4.527 -0.000 0.000 0.358 283 F C -1.335 174.567 175.800 0.170 0.000 1.129 283 F CA -3.150 54.978 58.000 0.213 0.000 1.200 283 F CB 0.326 39.477 39.000 0.251 0.000 1.431 283 F HN 0.111 nan 8.300 nan 0.000 0.503 284 P HA -0.202 nan 4.420 nan 0.000 0.218 284 P C 0.856 178.262 177.300 0.176 0.000 1.146 284 P CA 1.584 64.803 63.100 0.198 0.000 0.813 284 P CB 0.186 31.982 31.700 0.161 0.000 0.778 285 D N -2.309 118.227 120.400 0.227 0.000 2.371 285 D HA -0.157 4.483 4.640 -0.001 0.000 0.221 285 D C 0.466 176.862 176.300 0.160 0.000 0.986 285 D CA -0.017 54.088 54.000 0.176 0.000 0.899 285 D CB -0.728 40.186 40.800 0.191 0.000 0.902 285 D HN 0.194 nan 8.370 nan 0.000 0.530 286 Y N 2.015 122.303 120.300 -0.020 0.000 2.335 286 Y HA 0.181 4.732 4.550 0.001 0.000 0.331 286 Y C 0.669 176.464 175.900 -0.175 0.000 1.094 286 Y CA -0.595 57.350 58.100 -0.258 0.000 1.253 286 Y CB 0.765 38.989 38.460 -0.394 0.000 1.203 286 Y HN -0.252 nan 8.280 nan 0.000 0.508 287 N N 2.928 121.193 118.700 -0.724 0.000 2.145 287 N HA 0.132 4.871 4.740 -0.001 0.000 0.219 287 N C 0.532 175.570 175.510 -0.787 0.000 1.266 287 N CA 0.417 53.117 53.050 -0.584 0.000 0.902 287 N CB 0.723 39.043 38.487 -0.278 0.000 1.078 287 N HN 0.795 nan 8.380 nan 0.000 0.513 288 G N 2.226 110.211 108.800 -1.358 0.000 2.653 288 G HA2 0.233 4.193 3.960 -0.001 0.000 0.265 288 G HA3 0.233 4.193 3.960 -0.001 0.000 0.265 288 G C -2.323 172.210 174.900 -0.612 0.000 1.237 288 G CA -0.540 44.072 45.100 -0.812 0.000 0.946 288 G HN -0.052 nan 8.290 nan 0.000 0.522 289 P HA 0.052 nan 4.420 nan 0.000 0.271 289 P C -0.539 176.862 177.300 0.167 0.000 1.216 289 P CA -0.280 62.817 63.100 -0.004 0.000 0.776 289 P CB 0.820 32.537 31.700 0.029 0.000 0.881 290 N N 1.574 120.355 118.700 0.135 0.000 3.178 290 N HA 0.077 4.817 4.740 -0.001 0.000 0.300 290 N C -0.143 175.430 175.510 0.105 0.000 1.242 290 N CA -0.116 53.042 53.050 0.180 0.000 1.192 290 N CB -0.361 38.236 38.487 0.182 0.000 1.463 290 N HN 0.419 nan 8.380 nan 0.000 0.539 291 T N -2.271 112.347 114.554 0.106 0.000 2.942 291 T HA 0.149 4.499 4.350 -0.001 0.000 0.289 291 T C 0.803 175.542 174.700 0.065 0.000 1.044 291 T CA -0.761 61.382 62.100 0.072 0.000 1.023 291 T CB 0.975 69.899 68.868 0.093 0.000 1.123 291 T HN 0.259 nan 8.240 nan 0.000 0.512 292 Y N 1.927 122.148 120.300 -0.131 0.000 2.163 292 Y HA -0.039 4.510 4.550 -0.001 0.000 0.288 292 Y C 2.354 178.324 175.900 0.117 0.000 1.136 292 Y CA 2.271 60.278 58.100 -0.155 0.000 1.147 292 Y CB -0.425 37.906 38.460 -0.215 0.000 0.987 292 Y HN 0.894 nan 8.280 nan 0.000 0.509 293 E N -0.679 119.717 120.200 0.327 0.000 2.267 293 E HA -0.180 4.170 4.350 -0.001 0.000 0.197 293 E C 1.076 177.756 176.600 0.133 0.000 0.998 293 E CA 1.607 58.144 56.400 0.227 0.000 0.830 293 E CB -0.122 29.697 29.700 0.199 0.000 0.751 293 E HN 0.536 nan 8.360 nan 0.000 0.491 294 D N 0.365 120.849 120.400 0.139 0.000 2.995 294 D HA 0.142 4.782 4.640 -0.001 0.000 0.289 294 D C 1.947 178.339 176.300 0.154 0.000 1.116 294 D CA 0.877 54.968 54.000 0.153 0.000 0.994 294 D CB -0.481 40.426 40.800 0.179 0.000 1.209 294 D HN 0.196 nan 8.370 nan 0.000 0.458 295 A N 1.160 124.061 122.820 0.134 0.000 2.131 295 A HA -0.035 4.284 4.320 -0.001 0.000 0.220 295 A C 2.081 179.751 177.584 0.142 0.000 1.158 295 A CA 2.116 54.156 52.037 0.005 0.000 0.665 295 A CB -0.845 18.141 19.000 -0.023 0.000 0.795 295 A HN 0.298 nan 8.150 nan 0.000 0.460 296 G N -0.405 108.512 108.800 0.194 0.000 2.408 296 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.213 296 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.213 296 G C 1.298 176.181 174.900 -0.028 0.000 1.177 296 G CA 0.617 45.715 45.100 -0.002 0.000 0.802 296 G HN 0.502 nan 8.290 nan 0.000 0.533 297 N N -0.471 118.245 118.700 0.027 0.000 2.453 297 N HA -0.072 4.668 4.740 -0.001 0.000 0.183 297 N C 1.537 177.085 175.510 0.064 0.000 1.041 297 N CA 0.476 53.548 53.050 0.037 0.000 0.900 297 N CB -0.207 38.316 38.487 0.060 0.000 0.961 297 N HN 0.500 nan 8.380 nan 0.000 0.443 298 Y N 0.971 121.239 120.300 -0.054 0.000 2.231 298 Y HA 0.114 4.663 4.550 -0.001 0.000 0.294 298 Y C 2.088 177.924 175.900 -0.107 0.000 1.120 298 Y CA 0.942 58.986 58.100 -0.095 0.000 1.141 298 Y CB -0.173 38.159 38.460 -0.213 0.000 1.022 298 Y HN -0.082 nan 8.280 nan 0.000 0.523 299 I N 0.576 121.190 120.570 0.072 0.000 2.208 299 I HA -0.335 3.835 4.170 -0.001 0.000 0.245 299 I C 2.551 178.728 176.117 0.101 0.000 1.097 299 I CA 1.724 63.100 61.300 0.126 0.000 1.363 299 I CB -0.477 37.601 38.000 0.129 0.000 1.051 299 I HN 0.190 nan 8.210 nan 0.000 0.413 300 K N 1.054 121.466 120.400 0.020 0.000 2.074 300 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 300 K C 2.098 178.703 176.600 0.010 0.000 1.048 300 K CA 2.165 58.463 56.287 0.018 0.000 0.926 300 K CB -0.089 32.399 32.500 -0.019 0.000 0.713 300 K HN 0.387 nan 8.250 nan 0.000 0.444 301 V N -0.881 118.974 119.914 -0.099 0.000 2.719 301 V HA -0.120 3.999 4.120 -0.001 0.000 0.252 301 V C 2.025 177.999 176.094 -0.199 0.000 1.065 301 V CA 0.932 63.147 62.300 -0.141 0.000 1.086 301 V CB -0.276 31.428 31.823 -0.199 0.000 0.700 301 V HN 0.208 nan 8.190 nan 0.000 0.467 302 Q N 0.158 119.765 119.800 -0.323 0.000 2.096 302 Q HA -0.120 4.220 4.340 -0.001 0.000 0.204 302 Q C 2.021 177.875 176.000 -0.243 0.000 0.982 302 Q CA 2.221 57.791 55.803 -0.388 0.000 0.850 302 Q CB -0.634 27.811 28.738 -0.489 0.000 0.901 302 Q HN 0.730 nan 8.270 nan 0.000 0.422 303 F N 0.532 120.442 119.950 -0.067 0.000 2.037 303 F HA -0.092 4.435 4.527 -0.001 0.000 0.291 303 F C 2.369 178.263 175.800 0.156 0.000 1.137 303 F CA 0.813 58.811 58.000 -0.004 0.000 1.178 303 F CB -0.690 38.159 39.000 -0.253 0.000 0.995 303 F HN -0.043 nan 8.300 nan 0.000 0.472 304 L N -0.186 121.201 121.223 0.273 0.000 2.263 304 L HA -0.234 4.106 4.340 -0.001 0.000 0.216 304 L C 1.901 178.851 176.870 0.133 0.000 1.111 304 L CA 1.363 56.344 54.840 0.235 0.000 0.773 304 L CB -0.719 41.418 42.059 0.130 0.000 0.906 304 L HN 0.297 nan 8.230 nan 0.000 0.439 305 E N -0.073 120.160 120.200 0.055 0.000 2.427 305 E HA -0.068 4.282 4.350 -0.001 0.000 0.196 305 E C 2.026 178.622 176.600 -0.007 0.000 1.028 305 E CA 0.261 56.658 56.400 -0.004 0.000 0.864 305 E CB 0.116 29.778 29.700 -0.062 0.000 0.813 305 E HN 0.514 nan 8.360 nan 0.000 0.514 306 L N 1.020 122.259 121.223 0.026 0.000 2.610 306 L HA -0.010 4.330 4.340 -0.001 0.000 0.232 306 L C 0.774 177.598 176.870 -0.076 0.000 1.149 306 L CA -0.073 54.757 54.840 -0.017 0.000 0.872 306 L CB -0.068 41.997 42.059 0.011 0.000 0.992 306 L HN 0.004 nan 8.230 nan 0.000 0.447 307 N N 0.545 119.209 118.700 -0.060 0.000 2.521 307 N HA 0.046 4.786 4.740 -0.001 0.000 0.236 307 N C 0.857 176.327 175.510 -0.067 0.000 1.067 307 N CA 0.134 53.122 53.050 -0.104 0.000 0.939 307 N CB 0.650 39.092 38.487 -0.076 0.000 1.201 307 N HN 0.068 nan 8.380 nan 0.000 0.511 308 M N 2.392 121.950 119.600 -0.070 0.000 2.229 308 M HA -0.040 4.439 4.480 -0.001 0.000 0.264 308 M C 1.472 177.743 176.300 -0.049 0.000 1.063 308 M CA 1.084 56.353 55.300 -0.052 0.000 1.114 308 M CB 0.061 32.630 32.600 -0.051 0.000 1.387 308 M HN 0.556 nan 8.290 nan 0.000 0.420 309 R N 0.231 120.698 120.500 -0.056 0.000 2.328 309 R HA -0.094 4.246 4.340 -0.001 0.000 0.200 309 R C 1.868 178.138 176.300 -0.050 0.000 0.983 309 R CA 0.182 56.252 56.100 -0.050 0.000 1.062 309 R CB -0.169 30.100 30.300 -0.051 0.000 0.956 309 R HN 0.358 nan 8.270 nan 0.000 0.479 310 R N 0.847 121.319 120.500 -0.046 0.000 2.119 310 R HA -0.174 4.165 4.340 -0.001 0.000 0.246 310 R C 0.611 176.888 176.300 -0.037 0.000 1.146 310 R CA 2.230 58.306 56.100 -0.039 0.000 0.962 310 R CB -0.218 30.067 30.300 -0.024 0.000 0.863 310 R HN 0.247 nan 8.270 nan 0.000 0.442 311 D N 0.169 120.550 120.400 -0.031 0.000 2.400 311 D HA -0.074 4.565 4.640 -0.001 0.000 0.242 311 D C 1.152 177.435 176.300 -0.029 0.000 1.077 311 D CA 1.244 55.229 54.000 -0.025 0.000 0.943 311 D CB 0.514 41.301 40.800 -0.021 0.000 0.882 311 D HN 0.437 nan 8.370 nan 0.000 0.529 312 V N -3.405 116.485 119.914 -0.040 0.000 3.417 312 V HA 0.116 4.236 4.120 -0.001 0.000 0.196 312 V C 0.444 176.497 176.094 -0.067 0.000 1.508 312 V CA -0.501 61.772 62.300 -0.044 0.000 1.178 312 V CB 0.087 31.887 31.823 -0.037 0.000 1.135 312 V HN -0.229 nan 8.190 nan 0.000 0.526 313 K N 2.717 123.075 120.400 -0.070 0.000 2.167 313 K HA 0.287 4.607 4.320 -0.001 0.000 0.275 313 K C 1.105 177.630 176.600 -0.125 0.000 1.103 313 K CA 0.400 56.633 56.287 -0.091 0.000 0.963 313 K CB -0.150 32.307 32.500 -0.072 0.000 1.243 313 K HN 0.626 nan 8.250 nan 0.000 0.407 314 E N 3.333 123.411 120.200 -0.202 0.000 2.085 314 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 314 E C 0.007 176.389 176.600 -0.363 0.000 0.994 314 E CA 0.765 56.972 56.400 -0.322 0.000 0.801 314 E CB -0.321 29.040 29.700 -0.565 0.000 0.743 314 E HN 0.591 nan 8.360 nan 0.000 0.453 315 I N 1.768 122.132 120.570 -0.344 0.000 7.623 315 I HA -0.286 3.884 4.170 -0.001 0.000 0.126 315 I C -0.953 175.108 176.117 -0.094 0.000 1.671 315 I CA 0.109 61.310 61.300 -0.164 0.000 2.292 315 I CB -0.889 37.126 38.000 0.024 0.000 3.366 315 I HN 0.111 nan 8.210 nan 0.000 0.240 316 Y N 5.210 125.510 120.300 0.000 0.000 2.308 316 Y HA 0.495 5.045 4.550 -0.001 0.000 0.329 316 Y C 0.725 176.565 175.900 -0.101 0.000 1.111 316 Y CA -0.592 57.470 58.100 -0.062 0.000 1.179 316 Y CB 1.647 40.060 38.460 -0.078 0.000 1.201 316 Y HN 0.554 nan 8.280 nan 0.000 0.483 317 S N 2.717 118.429 115.700 0.020 0.000 2.722 317 S HA 0.646 5.116 4.470 -0.001 0.000 0.292 317 S C -1.279 173.116 174.600 -0.342 0.000 1.135 317 S CA -0.365 57.794 58.200 -0.069 0.000 1.003 317 S CB 0.592 63.779 63.200 -0.021 0.000 1.067 317 S HN 0.699 nan 8.310 nan 0.000 0.546 318 H N 1.098 120.241 119.070 0.121 0.000 3.085 318 H HA 0.284 4.839 4.556 -0.000 0.000 0.356 318 H C -1.028 174.300 175.328 -0.000 0.000 1.178 318 H CA -0.647 55.437 56.048 0.060 0.000 1.214 318 H CB 1.294 31.069 29.762 0.023 0.000 1.881 318 H HN 0.489 nan 8.280 nan 0.000 0.538 319 M N 2.186 121.861 119.600 0.125 0.000 2.188 319 M HA 0.326 4.806 4.480 -0.001 0.000 0.357 319 M C 0.117 176.433 176.300 0.027 0.000 1.204 319 M CA 0.063 55.397 55.300 0.056 0.000 1.095 319 M CB 0.795 33.449 32.600 0.090 0.000 1.604 319 M HN 0.501 nan 8.290 nan 0.000 0.464 320 T N 1.656 116.198 114.554 -0.020 0.000 2.903 320 T HA 0.385 4.734 4.350 -0.001 0.000 0.299 320 T C -1.367 173.313 174.700 -0.032 0.000 1.093 320 T CA -0.505 61.537 62.100 -0.096 0.000 1.002 320 T CB 2.237 70.918 68.868 -0.313 0.000 1.127 320 T HN 0.787 nan 8.240 nan 0.000 0.488 321 C N 2.817 122.089 119.300 -0.047 0.000 2.386 321 C HA 0.714 5.174 4.460 -0.001 0.000 0.318 321 C C 1.748 176.702 174.990 -0.059 0.000 1.128 321 C CA -0.385 58.617 59.018 -0.027 0.000 1.438 321 C CB -1.350 26.383 27.740 -0.012 0.000 1.987 321 C HN 1.069 nan 8.230 nan 0.000 0.426 322 A N 3.402 126.192 122.820 -0.050 0.000 1.978 322 A HA -0.131 4.189 4.320 -0.001 0.000 0.220 322 A C 2.162 179.701 177.584 -0.074 0.000 1.170 322 A CA 2.595 54.603 52.037 -0.048 0.000 0.636 322 A CB -0.696 18.294 19.000 -0.018 0.000 0.810 322 A HN 1.053 nan 8.150 nan 0.000 0.448 323 T N -2.201 112.298 114.554 -0.091 0.000 2.995 323 T HA -0.037 4.313 4.350 -0.001 0.000 0.269 323 T C 0.602 175.232 174.700 -0.117 0.000 1.091 323 T CA 0.874 62.896 62.100 -0.129 0.000 1.128 323 T CB -0.512 68.254 68.868 -0.169 0.000 0.891 323 T HN 0.451 nan 8.240 nan 0.000 0.492 324 D N 1.442 121.789 120.400 -0.089 0.000 2.374 324 D HA 0.250 4.890 4.640 -0.001 0.000 0.240 324 D C 0.975 177.227 176.300 -0.080 0.000 1.229 324 D CA -0.022 53.932 54.000 -0.077 0.000 0.895 324 D CB 0.754 41.520 40.800 -0.056 0.000 1.046 324 D HN 0.008 nan 8.370 nan 0.000 0.498 325 T N 2.437 116.937 114.554 -0.091 0.000 2.869 325 T HA -0.226 4.124 4.350 -0.001 0.000 0.270 325 T C 1.545 176.194 174.700 -0.085 0.000 1.082 325 T CA 1.157 63.197 62.100 -0.101 0.000 1.123 325 T CB -0.046 68.757 68.868 -0.110 0.000 0.856 325 T HN 0.384 nan 8.240 nan 0.000 0.499 326 Q N 1.163 120.925 119.800 -0.062 0.000 2.250 326 Q HA 0.123 4.462 4.340 -0.001 0.000 0.200 326 Q C 2.090 178.090 176.000 -0.000 0.000 0.941 326 Q CA 1.020 56.800 55.803 -0.039 0.000 0.872 326 Q CB -0.419 28.293 28.738 -0.044 0.000 0.965 326 Q HN 0.569 nan 8.270 nan 0.000 0.480 327 N N -0.734 117.956 118.700 -0.015 0.000 2.039 327 N HA -0.157 4.583 4.740 -0.001 0.000 0.193 327 N C 1.593 177.118 175.510 0.025 0.000 1.044 327 N CA 1.945 55.002 53.050 0.011 0.000 0.847 327 N CB 0.051 38.518 38.487 -0.032 0.000 1.030 327 N HN 0.173 nan 8.380 nan 0.000 0.422 328 V N 1.771 121.661 119.914 -0.040 0.000 2.324 328 V HA -0.244 3.876 4.120 -0.001 0.000 0.250 328 V C 2.542 178.648 176.094 0.019 0.000 1.060 328 V CA 1.848 64.118 62.300 -0.050 0.000 1.042 328 V CB -0.662 31.117 31.823 -0.075 0.000 0.650 328 V HN 0.422 nan 8.190 nan 0.000 0.450 329 K N -0.832 119.572 120.400 0.007 0.000 2.097 329 K HA -0.194 4.126 4.320 -0.001 0.000 0.205 329 K C 2.090 178.784 176.600 0.157 0.000 1.050 329 K CA 1.645 57.947 56.287 0.026 0.000 0.938 329 K CB -0.193 32.282 32.500 -0.042 0.000 0.718 329 K HN 0.418 nan 8.250 nan 0.000 0.442 330 F N 0.790 120.744 119.950 0.007 0.000 2.074 330 F HA -0.128 4.399 4.527 -0.001 0.000 0.293 330 F C 1.945 177.739 175.800 -0.011 0.000 1.116 330 F CA 0.954 58.960 58.000 0.011 0.000 1.212 330 F CB -0.694 38.288 39.000 -0.030 0.000 0.998 330 F HN -0.241 nan 8.300 nan 0.000 0.471 331 V N 0.236 120.066 119.914 -0.140 0.000 2.278 331 V HA -0.360 3.760 4.120 -0.001 0.000 0.251 331 V C 2.338 178.316 176.094 -0.193 0.000 1.062 331 V CA 2.503 64.558 62.300 -0.409 0.000 1.038 331 V CB -0.801 30.738 31.823 -0.473 0.000 0.646 331 V HN 0.486 nan 8.190 nan 0.000 0.447 332 F N 0.997 120.913 119.950 -0.057 0.000 2.259 332 F HA -0.113 4.414 4.527 -0.001 0.000 0.298 332 F C 2.124 178.041 175.800 0.196 0.000 1.088 332 F CA 1.888 59.970 58.000 0.138 0.000 1.358 332 F CB -0.250 38.863 39.000 0.188 0.000 1.040 332 F HN 0.370 nan 8.300 nan 0.000 0.505 333 D N 0.212 120.776 120.400 0.272 0.000 2.144 333 D HA -0.193 4.447 4.640 -0.001 0.000 0.199 333 D C 2.181 178.447 176.300 -0.056 0.000 0.984 333 D CA 1.402 55.557 54.000 0.258 0.000 0.834 333 D CB -0.197 40.738 40.800 0.226 0.000 0.955 333 D HN 0.269 nan 8.370 nan 0.000 0.465 334 A N -0.042 122.666 122.820 -0.187 0.000 1.855 334 A HA -0.089 4.231 4.320 -0.001 0.000 0.215 334 A C 2.547 180.080 177.584 -0.085 0.000 1.191 334 A CA 1.603 53.535 52.037 -0.174 0.000 0.613 334 A CB -0.977 17.867 19.000 -0.260 0.000 0.829 334 A HN 0.203 nan 8.150 nan 0.000 0.442 335 V N 0.556 120.407 119.914 -0.105 0.000 2.324 335 V HA -0.274 3.846 4.120 -0.001 0.000 0.250 335 V C 3.019 179.004 176.094 -0.181 0.000 1.060 335 V CA 2.597 64.831 62.300 -0.110 0.000 1.042 335 V CB -1.339 30.376 31.823 -0.179 0.000 0.650 335 V HN 0.857 nan 8.190 nan 0.000 0.450 336 T N -2.348 112.039 114.554 -0.280 0.000 2.951 336 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 336 T C 1.555 176.169 174.700 -0.143 0.000 1.073 336 T CA 1.387 63.383 62.100 -0.172 0.000 1.134 336 T CB -0.356 68.375 68.868 -0.228 0.000 0.884 336 T HN 0.434 nan 8.240 nan 0.000 0.479 337 D N 1.249 121.571 120.400 -0.131 0.000 2.117 337 D HA 0.005 4.644 4.640 -0.001 0.000 0.197 337 D C 2.027 178.301 176.300 -0.043 0.000 0.987 337 D CA 1.042 54.991 54.000 -0.084 0.000 0.829 337 D CB -0.251 40.511 40.800 -0.063 0.000 0.961 337 D HN 0.493 nan 8.370 nan 0.000 0.460 338 I N 0.792 121.351 120.570 -0.019 0.000 2.113 338 I HA -0.235 3.935 4.170 -0.001 0.000 0.238 338 I C 2.470 178.573 176.117 -0.023 0.000 1.070 338 I CA 0.759 62.067 61.300 0.013 0.000 1.332 338 I CB -0.266 37.764 38.000 0.051 0.000 1.044 338 I HN -0.068 nan 8.210 nan 0.000 0.402 339 I N 0.782 121.324 120.570 -0.046 0.000 2.236 339 I HA -0.347 3.823 4.170 -0.001 0.000 0.249 339 I C 2.487 178.554 176.117 -0.084 0.000 1.102 339 I CA 1.745 63.002 61.300 -0.072 0.000 1.365 339 I CB -0.361 37.582 38.000 -0.094 0.000 1.051 339 I HN 0.240 nan 8.210 nan 0.000 0.420 340 I N 0.189 120.709 120.570 -0.084 0.000 2.286 340 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 340 I C 2.413 178.498 176.117 -0.054 0.000 1.104 340 I CA 1.048 62.300 61.300 -0.080 0.000 1.397 340 I CB -0.320 37.630 38.000 -0.084 0.000 1.072 340 I HN 0.141 nan 8.210 nan 0.000 0.417 341 K N 0.862 121.239 120.400 -0.038 0.000 2.217 341 K HA 0.021 4.341 4.320 -0.001 0.000 0.202 341 K C 0.910 177.498 176.600 -0.020 0.000 1.051 341 K CA 0.686 56.961 56.287 -0.021 0.000 0.952 341 K CB -0.251 32.247 32.500 -0.003 0.000 0.736 341 K HN 0.356 nan 8.250 nan 0.000 0.453 342 E N 0.000 120.184 120.200 -0.027 0.000 2.725 342 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 342 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 342 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440