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 1lev_1_F DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EEGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHXXX DATA SEQUENCE XXXXXXXXXX XXXKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR DVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.533 175.510 0.038 0.000 1.280 9 N CA 0.000 53.067 53.050 0.028 0.000 0.885 9 N CB 0.000 38.502 38.487 0.026 0.000 1.341 10 I N -0.076 120.518 120.570 0.039 0.000 2.052 10 I HA -0.131 4.026 4.170 -0.021 0.000 0.235 10 I C 0.275 176.437 176.117 0.075 0.000 1.046 10 I CA 1.260 62.590 61.300 0.050 0.000 1.308 10 I CB -0.630 37.397 38.000 0.045 0.000 1.031 10 I HN 0.214 nan 8.210 nan 0.000 0.395 11 V N 2.071 122.045 119.914 0.099 0.000 2.370 11 V HA 0.209 4.316 4.120 -0.021 0.000 0.279 11 V C 0.357 176.581 176.094 0.217 0.000 1.029 11 V CA -0.648 61.748 62.300 0.160 0.000 0.870 11 V CB 0.922 32.865 31.823 0.200 0.000 0.984 11 V HN 0.465 nan 8.190 nan 0.000 0.451 12 T N 2.383 117.059 114.554 0.203 0.000 2.899 12 T HA 0.349 4.686 4.350 -0.021 0.000 0.284 12 T C 0.977 175.825 174.700 0.247 0.000 1.004 12 T CA -0.499 61.725 62.100 0.207 0.000 1.043 12 T CB 1.330 70.272 68.868 0.123 0.000 1.013 12 T HN 0.341 nan 8.240 nan 0.000 0.518 13 L N 2.284 123.571 121.223 0.106 0.000 2.042 13 L HA -0.014 4.313 4.340 -0.021 0.000 0.210 13 L C 2.556 179.399 176.870 -0.046 0.000 1.076 13 L CA 2.275 56.937 54.840 -0.296 0.000 0.749 13 L CB -1.764 39.909 42.059 -0.645 0.000 0.893 13 L HN 0.992 nan 8.230 nan 0.000 0.432 14 T N -0.328 114.225 114.554 -0.001 0.000 2.635 14 T HA -0.287 4.050 4.350 -0.021 0.000 0.267 14 T C 1.977 176.715 174.700 0.063 0.000 1.040 14 T CA 1.919 64.030 62.100 0.019 0.000 1.156 14 T CB -0.338 68.542 68.868 0.021 0.000 0.863 14 T HN 0.370 nan 8.240 nan 0.000 0.430 15 R N -0.016 120.545 120.500 0.101 0.000 2.083 15 R HA -0.105 4.222 4.340 -0.021 0.000 0.237 15 R C 2.240 178.619 176.300 0.132 0.000 1.137 15 R CA 1.597 57.759 56.100 0.104 0.000 0.951 15 R CB -0.548 29.819 30.300 0.113 0.000 0.851 15 R HN 0.427 nan 8.270 nan 0.000 0.434 16 F N 1.002 121.000 119.950 0.081 0.000 2.102 16 F HA -0.206 4.309 4.527 -0.021 0.000 0.298 16 F C 1.973 177.809 175.800 0.061 0.000 1.105 16 F CA 1.824 59.895 58.000 0.119 0.000 1.239 16 F CB -0.365 38.812 39.000 0.295 0.000 0.991 16 F HN -0.027 nan 8.300 nan 0.000 0.474 17 V N -1.299 118.729 119.914 0.189 0.000 2.548 17 V HA -0.242 3.865 4.120 -0.021 0.000 0.249 17 V C 2.268 178.323 176.094 -0.065 0.000 1.055 17 V CA 1.859 64.186 62.300 0.046 0.000 1.065 17 V CB -0.857 31.002 31.823 0.059 0.000 0.681 17 V HN 0.479 nan 8.190 nan 0.000 0.462 18 M N 0.127 119.704 119.600 -0.038 0.000 2.132 18 M HA -0.136 4.332 4.480 -0.021 0.000 0.263 18 M C 2.380 178.637 176.300 -0.072 0.000 1.065 18 M CA 2.213 57.489 55.300 -0.040 0.000 1.122 18 M CB -0.425 32.166 32.600 -0.015 0.000 1.365 18 M HN 0.465 nan 8.290 nan 0.000 0.411 19 E N -0.223 119.916 120.200 -0.103 0.000 2.110 19 E HA -0.183 4.154 4.350 -0.021 0.000 0.193 19 E C 1.876 178.369 176.600 -0.179 0.000 0.988 19 E CA 0.805 57.130 56.400 -0.125 0.000 0.804 19 E CB 0.052 29.682 29.700 -0.117 0.000 0.745 19 E HN 0.389 nan 8.360 nan 0.000 0.458 20 E N -0.027 120.001 120.200 -0.287 0.000 2.150 20 E HA -0.095 4.242 4.350 -0.021 0.000 0.193 20 E C 2.143 178.675 176.600 -0.114 0.000 0.985 20 E CA 0.888 57.142 56.400 -0.245 0.000 0.814 20 E CB -0.452 29.064 29.700 -0.307 0.000 0.752 20 E HN 0.340 nan 8.360 nan 0.000 0.466 21 G N 1.809 110.558 108.800 -0.086 0.000 2.418 21 G HA2 -0.259 3.688 3.960 -0.021 0.000 0.217 21 G HA3 -0.259 3.688 3.960 -0.021 0.000 0.217 21 G C 1.650 176.534 174.900 -0.027 0.000 1.158 21 G CA 0.341 45.419 45.100 -0.036 0.000 0.771 21 G HN 0.127 nan 8.290 nan 0.000 0.545 22 R N 0.455 120.932 120.500 -0.038 0.000 2.115 22 R HA 0.057 4.384 4.340 -0.021 0.000 0.226 22 R C 2.432 178.715 176.300 -0.027 0.000 1.100 22 R CA 0.914 56.998 56.100 -0.027 0.000 0.980 22 R CB -0.369 29.915 30.300 -0.027 0.000 0.875 22 R HN 0.310 nan 8.270 nan 0.000 0.445 23 K N 0.600 120.975 120.400 -0.042 0.000 2.211 23 K HA 0.003 4.310 4.320 -0.021 0.000 0.203 23 K C 1.677 178.264 176.600 -0.020 0.000 1.050 23 K CA 1.269 57.534 56.287 -0.035 0.000 0.945 23 K CB 0.114 32.582 32.500 -0.054 0.000 0.732 23 K HN 0.102 nan 8.250 nan 0.000 0.451 24 A N 0.556 123.367 122.820 -0.016 0.000 2.308 24 A HA 0.083 4.391 4.320 -0.021 0.000 0.217 24 A C -0.333 177.257 177.584 0.010 0.000 1.216 24 A CA -0.282 51.756 52.037 0.003 0.000 0.864 24 A CB 0.088 19.095 19.000 0.011 0.000 0.902 24 A HN 0.176 nan 8.150 nan 0.000 0.499 25 R N -0.677 119.826 120.500 0.004 0.000 3.205 25 R HA -0.164 4.163 4.340 -0.021 0.000 0.249 25 R C 0.472 176.782 176.300 0.017 0.000 0.937 25 R CA 0.728 56.833 56.100 0.008 0.000 0.641 25 R CB -2.581 27.723 30.300 0.008 0.000 1.114 25 R HN 0.649 nan 8.270 nan 0.000 0.451 26 G N -0.228 108.586 108.800 0.023 0.000 2.535 26 G HA2 0.332 4.280 3.960 -0.021 0.000 0.303 26 G HA3 0.332 4.280 3.960 -0.021 0.000 0.303 26 G C 1.182 176.104 174.900 0.037 0.000 1.237 26 G CA 0.075 45.200 45.100 0.042 0.000 0.986 26 G HN 0.221 nan 8.290 nan 0.000 0.494 27 T N -3.531 111.054 114.554 0.051 0.000 3.023 27 T HA 0.290 4.627 4.350 -0.021 0.000 0.266 27 T C 1.816 176.542 174.700 0.042 0.000 1.093 27 T CA 1.236 63.360 62.100 0.041 0.000 1.129 27 T CB 0.097 68.993 68.868 0.046 0.000 0.899 27 T HN 2.060 nan 8.240 nan 0.000 0.491 28 G N 0.908 109.742 108.800 0.056 0.000 2.195 28 G HA2 -0.251 3.696 3.960 -0.021 0.000 0.224 28 G HA3 -0.251 3.696 3.960 -0.021 0.000 0.224 28 G C 0.684 175.625 174.900 0.068 0.000 0.990 28 G CA 0.347 45.474 45.100 0.045 0.000 0.639 28 G HN 0.500 nan 8.290 nan 0.000 0.514 29 E N -0.698 119.576 120.200 0.123 0.000 2.118 29 E HA -0.121 4.216 4.350 -0.021 0.000 0.195 29 E C 2.402 179.082 176.600 0.133 0.000 0.992 29 E CA 1.747 58.256 56.400 0.180 0.000 0.804 29 E CB -0.136 29.740 29.700 0.293 0.000 0.741 29 E HN 0.576 nan 8.360 nan 0.000 0.458 30 M N 0.135 119.783 119.600 0.081 0.000 2.117 30 M HA -0.128 4.340 4.480 -0.021 0.000 0.262 30 M C 2.068 178.306 176.300 -0.102 0.000 1.065 30 M CA 1.720 56.929 55.300 -0.150 0.000 1.114 30 M CB -0.322 32.181 32.600 -0.162 0.000 1.361 30 M HN -0.094 nan 8.290 nan 0.000 0.408 31 T N 0.424 114.955 114.554 -0.039 0.000 2.788 31 T HA -0.178 4.159 4.350 -0.021 0.000 0.268 31 T C 1.728 176.406 174.700 -0.036 0.000 1.044 31 T CA 1.842 63.919 62.100 -0.037 0.000 1.139 31 T CB -0.235 68.623 68.868 -0.016 0.000 0.867 31 T HN 0.558 nan 8.240 nan 0.000 0.454 32 Q N 0.130 119.927 119.800 -0.005 0.000 2.079 32 Q HA 0.000 4.327 4.340 -0.021 0.000 0.200 32 Q C 2.276 178.256 176.000 -0.032 0.000 0.974 32 Q CA 0.861 56.668 55.803 0.007 0.000 0.840 32 Q CB -0.336 28.441 28.738 0.064 0.000 0.898 32 Q HN 0.277 nan 8.270 nan 0.000 0.430 33 L N 0.709 121.899 121.223 -0.054 0.000 1.970 33 L HA -0.201 4.126 4.340 -0.021 0.000 0.212 33 L C 1.940 178.703 176.870 -0.178 0.000 1.071 33 L CA 1.803 56.576 54.840 -0.112 0.000 0.751 33 L CB -0.624 41.336 42.059 -0.165 0.000 0.889 33 L HN 0.235 nan 8.230 nan 0.000 0.432 34 L N -0.822 120.285 121.223 -0.193 0.000 2.093 34 L HA -0.211 4.116 4.340 -0.021 0.000 0.208 34 L C 2.216 178.963 176.870 -0.205 0.000 1.085 34 L CA 1.629 56.324 54.840 -0.242 0.000 0.755 34 L CB -0.684 41.250 42.059 -0.209 0.000 0.904 34 L HN 0.449 nan 8.230 nan 0.000 0.435 35 N N -0.718 117.903 118.700 -0.131 0.000 2.104 35 N HA -0.174 4.553 4.740 -0.021 0.000 0.190 35 N C 1.947 177.400 175.510 -0.094 0.000 1.024 35 N CA 1.361 54.355 53.050 -0.093 0.000 0.853 35 N CB -0.075 38.384 38.487 -0.048 0.000 1.008 35 N HN 0.177 nan 8.380 nan 0.000 0.424 36 S N 1.165 116.805 115.700 -0.100 0.000 2.353 36 S HA -0.109 4.348 4.470 -0.021 0.000 0.222 36 S C 1.924 176.435 174.600 -0.148 0.000 1.035 36 S CA 0.750 58.887 58.200 -0.104 0.000 1.025 36 S CB -0.388 62.750 63.200 -0.103 0.000 0.902 36 S HN 0.216 nan 8.310 nan 0.000 0.440 37 L N 1.366 122.456 121.223 -0.222 0.000 2.079 37 L HA -0.114 4.213 4.340 -0.021 0.000 0.210 37 L C 2.267 179.000 176.870 -0.227 0.000 1.081 37 L CA 1.557 56.219 54.840 -0.298 0.000 0.752 37 L CB -0.890 40.884 42.059 -0.475 0.000 0.896 37 L HN 0.355 nan 8.230 nan 0.000 0.433 38 C N -1.185 118.003 119.300 -0.187 0.000 2.422 38 C HA -0.142 4.305 4.460 -0.021 0.000 0.279 38 C C 2.643 177.663 174.990 0.050 0.000 1.305 38 C CA 1.400 60.378 59.018 -0.066 0.000 1.757 38 C CB -1.193 26.531 27.740 -0.027 0.000 1.962 38 C HN 0.628 nan 8.230 nan 0.000 0.499 39 T N 0.749 115.296 114.554 -0.013 0.000 2.777 39 T HA -0.088 4.249 4.350 -0.021 0.000 0.266 39 T C 2.094 176.788 174.700 -0.012 0.000 1.040 39 T CA 1.593 63.690 62.100 -0.006 0.000 1.141 39 T CB -0.314 68.535 68.868 -0.030 0.000 0.868 39 T HN 0.631 nan 8.240 nan 0.000 0.444 40 A N 0.908 123.699 122.820 -0.049 0.000 1.898 40 A HA -0.008 4.299 4.320 -0.021 0.000 0.216 40 A C 2.556 180.145 177.584 0.008 0.000 1.181 40 A CA 1.101 53.107 52.037 -0.053 0.000 0.620 40 A CB -0.981 17.949 19.000 -0.116 0.000 0.819 40 A HN 0.335 nan 8.150 nan 0.000 0.442 41 V N 0.285 120.234 119.914 0.059 0.000 2.332 41 V HA -0.327 3.780 4.120 -0.021 0.000 0.248 41 V C 2.487 178.728 176.094 0.245 0.000 1.055 41 V CA 2.512 64.940 62.300 0.214 0.000 1.038 41 V CB -0.694 31.250 31.823 0.200 0.000 0.651 41 V HN 0.562 nan 8.190 nan 0.000 0.450 42 K N -0.023 120.480 120.400 0.172 0.000 2.057 42 K HA -0.117 4.190 4.320 -0.021 0.000 0.207 42 K C 2.323 178.936 176.600 0.021 0.000 1.049 42 K CA 1.462 57.802 56.287 0.089 0.000 0.931 42 K CB -0.438 32.077 32.500 0.025 0.000 0.714 42 K HN 0.480 nan 8.250 nan 0.000 0.440 43 A N 1.365 124.184 122.820 -0.001 0.000 1.902 43 A HA -0.154 4.153 4.320 -0.021 0.000 0.217 43 A C 2.122 179.655 177.584 -0.085 0.000 1.181 43 A CA 1.335 53.349 52.037 -0.040 0.000 0.623 43 A CB -0.601 18.374 19.000 -0.041 0.000 0.818 43 A HN 0.182 nan 8.150 nan 0.000 0.443 44 I N -0.609 119.893 120.570 -0.112 0.000 2.226 44 I HA -0.234 3.924 4.170 -0.021 0.000 0.245 44 I C 2.855 178.725 176.117 -0.413 0.000 1.100 44 I CA 1.503 62.643 61.300 -0.267 0.000 1.374 44 I CB -0.246 37.578 38.000 -0.293 0.000 1.057 44 I HN 0.428 nan 8.210 nan 0.000 0.413 45 S N 0.182 115.703 115.700 -0.299 0.000 2.359 45 S HA -0.212 4.245 4.470 -0.021 0.000 0.224 45 S C 2.089 176.622 174.600 -0.111 0.000 1.035 45 S CA 2.396 60.495 58.200 -0.169 0.000 1.018 45 S CB -0.397 62.901 63.200 0.165 0.000 0.876 45 S HN 0.451 nan 8.310 nan 0.000 0.448 46 T N 1.953 116.458 114.554 -0.081 0.000 2.777 46 T HA 0.115 4.452 4.350 -0.021 0.000 0.266 46 T C 2.124 176.771 174.700 -0.088 0.000 1.040 46 T CA 1.207 63.267 62.100 -0.067 0.000 1.141 46 T CB -0.731 68.105 68.868 -0.054 0.000 0.868 46 T HN 0.533 nan 8.240 nan 0.000 0.444 47 A N 1.192 123.944 122.820 -0.113 0.000 1.902 47 A HA -0.047 4.260 4.320 -0.021 0.000 0.217 47 A C 2.574 180.086 177.584 -0.121 0.000 1.181 47 A CA 1.322 53.290 52.037 -0.114 0.000 0.623 47 A CB -1.051 17.879 19.000 -0.117 0.000 0.818 47 A HN 0.351 nan 8.150 nan 0.000 0.443 48 V N -0.025 119.792 119.914 -0.161 0.000 2.407 48 V HA -0.272 3.836 4.120 -0.021 0.000 0.248 48 V C 2.578 178.625 176.094 -0.077 0.000 1.055 48 V CA 2.227 64.448 62.300 -0.132 0.000 1.049 48 V CB -0.854 30.857 31.823 -0.188 0.000 0.662 48 V HN 0.523 nan 8.190 nan 0.000 0.455 49 R N 0.026 120.485 120.500 -0.068 0.000 2.152 49 R HA -0.055 4.272 4.340 -0.021 0.000 0.232 49 R C 1.707 177.981 176.300 -0.043 0.000 1.117 49 R CA 0.900 56.976 56.100 -0.039 0.000 0.981 49 R CB -0.091 30.192 30.300 -0.029 0.000 0.870 49 R HN 0.399 nan 8.270 nan 0.000 0.451 50 K N -0.467 119.898 120.400 -0.059 0.000 2.455 50 K HA 0.249 4.556 4.320 -0.021 0.000 0.206 50 K C 1.165 177.721 176.600 -0.073 0.000 1.027 50 K CA 0.150 56.400 56.287 -0.061 0.000 1.113 50 K CB 1.242 33.701 32.500 -0.068 0.000 0.850 50 K HN 0.058 nan 8.250 nan 0.000 0.503 51 A N 1.358 124.137 122.820 -0.068 0.000 1.881 51 A HA -0.212 4.095 4.320 -0.021 0.000 0.219 51 A C 2.222 179.770 177.584 -0.059 0.000 1.215 51 A CA 2.455 54.453 52.037 -0.066 0.000 0.648 51 A CB -1.298 17.671 19.000 -0.053 0.000 0.832 51 A HN 0.422 nan 8.150 nan 0.000 0.455 52 G N -0.662 108.112 108.800 -0.043 0.000 2.479 52 G HA2 -0.113 3.834 3.960 -0.021 0.000 0.220 52 G HA3 -0.113 3.834 3.960 -0.021 0.000 0.220 52 G C 1.190 176.066 174.900 -0.040 0.000 1.115 52 G CA 1.148 46.228 45.100 -0.034 0.000 0.757 52 G HN 0.474 nan 8.290 nan 0.000 0.560 53 I N 0.844 121.380 120.570 -0.056 0.000 3.030 53 I HA 0.160 4.317 4.170 -0.021 0.000 0.270 53 I C 2.787 178.831 176.117 -0.122 0.000 1.211 53 I CA 0.326 61.588 61.300 -0.063 0.000 1.479 53 I CB -1.440 36.526 38.000 -0.057 0.000 1.105 53 I HN 0.268 nan 8.210 nan 0.000 0.447 54 A N 1.186 123.905 122.820 -0.168 0.000 2.619 54 A HA -0.282 4.025 4.320 -0.021 0.000 0.274 54 A C 0.894 178.176 177.584 -0.502 0.000 2.799 54 A CA 2.541 54.423 52.037 -0.257 0.000 1.019 54 A CB -0.976 17.954 19.000 -0.117 0.000 0.480 54 A HN 0.608 nan 8.150 nan 0.000 0.391 73 L N 2.101 123.312 121.223 -0.020 0.000 2.093 73 L HA -0.091 4.237 4.340 -0.021 0.000 0.208 73 L C 1.362 178.220 176.870 -0.019 0.000 1.085 73 L CA 2.395 57.216 54.840 -0.031 0.000 0.755 73 L CB -0.388 41.648 42.059 -0.040 0.000 0.904 73 L HN 0.852 nan 8.230 nan 0.000 0.435 74 D N -1.927 118.472 120.400 -0.003 0.000 2.224 74 D HA -0.124 4.503 4.640 -0.021 0.000 0.205 74 D C 2.001 178.311 176.300 0.016 0.000 0.965 74 D CA 0.993 55.001 54.000 0.014 0.000 0.852 74 D CB -0.718 40.096 40.800 0.023 0.000 0.947 74 D HN 0.210 nan 8.370 nan 0.000 0.494 75 V N 0.523 120.441 119.914 0.007 0.000 2.323 75 V HA -0.153 3.954 4.120 -0.021 0.000 0.244 75 V C 2.501 178.597 176.094 0.003 0.000 1.041 75 V CA 1.276 63.580 62.300 0.007 0.000 1.025 75 V CB -0.594 31.231 31.823 0.002 0.000 0.656 75 V HN 0.188 nan 8.190 nan 0.000 0.451 76 L N 0.187 121.404 121.223 -0.009 0.000 2.017 76 L HA -0.129 4.199 4.340 -0.021 0.000 0.208 76 L C 2.481 179.340 176.870 -0.019 0.000 1.073 76 L CA 2.246 57.075 54.840 -0.018 0.000 0.745 76 L CB -0.787 41.253 42.059 -0.033 0.000 0.894 76 L HN 0.259 nan 8.230 nan 0.000 0.432 77 S N -0.050 115.640 115.700 -0.016 0.000 2.359 77 S HA -0.220 4.237 4.470 -0.021 0.000 0.224 77 S C 1.819 176.431 174.600 0.021 0.000 1.035 77 S CA 1.565 59.759 58.200 -0.009 0.000 1.018 77 S CB -0.675 62.525 63.200 0.001 0.000 0.876 77 S HN 0.653 nan 8.310 nan 0.000 0.448 78 N N 1.761 120.495 118.700 0.056 0.000 2.043 78 N HA -0.141 4.586 4.740 -0.021 0.000 0.193 78 N C 1.219 176.770 175.510 0.068 0.000 1.037 78 N CA 1.890 55.007 53.050 0.111 0.000 0.851 78 N CB -0.336 38.210 38.487 0.098 0.000 1.027 78 N HN 0.407 nan 8.380 nan 0.000 0.422 79 D N 0.218 120.635 120.400 0.027 0.000 2.144 79 D HA -0.156 4.471 4.640 -0.021 0.000 0.199 79 D C 2.042 178.328 176.300 -0.022 0.000 0.984 79 D CA 0.709 54.713 54.000 0.007 0.000 0.834 79 D CB -0.208 40.591 40.800 -0.002 0.000 0.955 79 D HN 0.356 nan 8.370 nan 0.000 0.465 80 L N 0.947 122.148 121.223 -0.037 0.000 1.970 80 L HA -0.185 4.142 4.340 -0.021 0.000 0.212 80 L C 2.791 179.597 176.870 -0.106 0.000 1.071 80 L CA 0.964 55.767 54.840 -0.063 0.000 0.751 80 L CB -0.497 41.525 42.059 -0.061 0.000 0.889 80 L HN -0.076 nan 8.230 nan 0.000 0.432 81 V N 0.136 119.958 119.914 -0.154 0.000 2.287 81 V HA -0.333 3.775 4.120 -0.021 0.000 0.248 81 V C 2.318 178.246 176.094 -0.277 0.000 1.053 81 V CA 2.027 64.132 62.300 -0.325 0.000 1.027 81 V CB -0.419 31.021 31.823 -0.639 0.000 0.646 81 V HN 0.324 nan 8.190 nan 0.000 0.447 82 I N 0.450 120.952 120.570 -0.112 0.000 2.151 82 I HA -0.276 3.881 4.170 -0.021 0.000 0.243 82 I C 2.433 178.519 176.117 -0.052 0.000 1.080 82 I CA 1.741 63.036 61.300 -0.009 0.000 1.339 82 I CB -0.519 37.523 38.000 0.071 0.000 1.039 82 I HN 0.387 nan 8.210 nan 0.000 0.409 83 N N 0.296 118.958 118.700 -0.063 0.000 2.142 83 N HA -0.111 4.616 4.740 -0.021 0.000 0.186 83 N C 1.896 177.348 175.510 -0.096 0.000 1.023 83 N CA 1.035 54.043 53.050 -0.070 0.000 0.852 83 N CB -0.450 38.005 38.487 -0.055 0.000 0.998 83 N HN 0.153 nan 8.380 nan 0.000 0.424 84 V N 1.594 121.443 119.914 -0.107 0.000 2.427 84 V HA -0.090 4.017 4.120 -0.021 0.000 0.248 84 V C 2.321 178.337 176.094 -0.130 0.000 1.051 84 V CA 0.994 63.226 62.300 -0.113 0.000 1.048 84 V CB -0.269 31.483 31.823 -0.119 0.000 0.666 84 V HN 0.219 nan 8.190 nan 0.000 0.456 85 L N -0.405 120.731 121.223 -0.145 0.000 2.056 85 L HA -0.130 4.197 4.340 -0.021 0.000 0.207 85 L C 2.725 179.529 176.870 -0.111 0.000 1.078 85 L CA 1.315 56.080 54.840 -0.127 0.000 0.749 85 L CB -0.622 41.361 42.059 -0.127 0.000 0.901 85 L HN 0.292 nan 8.230 nan 0.000 0.433 86 K N 0.090 120.422 120.400 -0.115 0.000 2.009 86 K HA -0.165 4.142 4.320 -0.021 0.000 0.210 86 K C 2.099 178.526 176.600 -0.289 0.000 1.049 86 K CA 1.857 58.054 56.287 -0.149 0.000 0.929 86 K CB -0.945 31.477 32.500 -0.130 0.000 0.714 86 K HN 0.365 nan 8.250 nan 0.000 0.440 87 S N 1.312 116.846 115.700 -0.277 0.000 2.603 87 S HA -0.043 4.415 4.470 -0.021 0.000 0.229 87 S C 1.815 176.211 174.600 -0.339 0.000 0.972 87 S CA 0.931 58.893 58.200 -0.397 0.000 0.935 87 S CB -0.397 62.686 63.200 -0.196 0.000 0.769 87 S HN 0.328 nan 8.310 nan 0.000 0.536 88 S N 0.444 116.030 115.700 -0.191 0.000 2.489 88 S HA 0.132 4.589 4.470 -0.021 0.000 0.228 88 S C 0.700 175.392 174.600 0.153 0.000 0.995 88 S CA 0.170 58.362 58.200 -0.013 0.000 0.934 88 S CB -1.213 61.978 63.200 -0.014 0.000 0.771 88 S HN 0.603 nan 8.310 nan 0.000 0.522 89 F N -0.050 119.908 119.950 0.014 0.000 3.057 89 F HA -0.283 4.230 4.527 -0.022 0.000 0.287 89 F C 1.315 177.142 175.800 0.044 0.000 0.834 89 F CA 0.374 58.388 58.000 0.023 0.000 1.147 89 F CB -1.694 37.316 39.000 0.016 0.000 1.245 89 F HN 0.424 nan 8.300 nan 0.000 0.509 90 A N -1.160 121.757 122.820 0.161 0.000 2.419 90 A HA 0.441 4.748 4.320 -0.021 0.000 0.233 90 A C 0.948 178.658 177.584 0.210 0.000 1.217 90 A CA 0.802 52.959 52.037 0.201 0.000 0.944 90 A CB 0.238 19.342 19.000 0.174 0.000 1.025 90 A HN 0.373 nan 8.150 nan 0.000 0.524 91 T N -4.019 110.610 114.554 0.125 0.000 2.924 91 T HA 0.458 4.795 4.350 -0.021 0.000 0.291 91 T C 0.550 175.297 174.700 0.079 0.000 1.045 91 T CA -0.042 62.132 62.100 0.124 0.000 1.015 91 T CB 1.452 70.379 68.868 0.097 0.000 1.103 91 T HN 0.711 nan 8.240 nan 0.000 0.496 92 C N 0.135 119.483 119.300 0.080 0.000 3.836 92 C HA 0.665 5.112 4.460 -0.021 0.000 0.470 92 C C -0.208 174.812 174.990 0.050 0.000 1.496 92 C CA -0.354 58.695 59.018 0.051 0.000 2.135 92 C CB -0.600 27.162 27.740 0.036 0.000 3.162 92 C HN 0.677 nan 8.230 nan 0.000 0.666 93 V N 2.365 122.322 119.914 0.071 0.000 2.668 93 V HA 0.520 4.627 4.120 -0.021 0.000 0.304 93 V C -0.942 175.209 176.094 0.094 0.000 1.071 93 V CA -0.192 62.146 62.300 0.063 0.000 0.894 93 V CB 1.768 33.617 31.823 0.043 0.000 1.008 93 V HN 0.384 nan 8.190 nan 0.000 0.425 94 L N 4.806 126.081 121.223 0.086 0.000 2.341 94 L HA 0.751 5.078 4.340 -0.021 0.000 0.278 94 L C -0.824 176.052 176.870 0.010 0.000 1.005 94 L CA -0.898 54.014 54.840 0.121 0.000 0.818 94 L CB 2.188 44.356 42.059 0.183 0.000 1.259 94 L HN 0.355 nan 8.230 nan 0.000 0.418 95 V N 1.625 121.490 119.914 -0.082 0.000 2.444 95 V HA 0.460 4.567 4.120 -0.021 0.000 0.294 95 V C 0.014 175.729 176.094 -0.631 0.000 1.022 95 V CA -0.352 61.819 62.300 -0.214 0.000 0.850 95 V CB 1.934 33.703 31.823 -0.091 0.000 0.992 95 V HN 0.823 nan 8.190 nan 0.000 0.426 96 T N 2.082 116.256 114.554 -0.635 0.000 2.885 96 T HA 0.300 4.638 4.350 -0.021 0.000 0.285 96 T C 0.873 175.177 174.700 -0.660 0.000 1.019 96 T CA -0.374 61.135 62.100 -0.985 0.000 1.010 96 T CB 1.865 70.339 68.868 -0.657 0.000 1.022 96 T HN 0.856 nan 8.240 nan 0.000 0.466 97 E N 1.584 121.236 120.200 -0.913 0.000 2.160 97 E HA -0.144 4.193 4.350 -0.021 0.000 0.195 97 E C 1.046 177.540 176.600 -0.177 0.000 0.991 97 E CA 1.176 57.243 56.400 -0.555 0.000 0.810 97 E CB 0.190 29.670 29.700 -0.367 0.000 0.742 97 E HN 0.646 nan 8.360 nan 0.000 0.466 98 E N 0.714 120.819 120.200 -0.159 0.000 2.482 98 E HA -0.016 4.322 4.350 -0.021 0.000 0.196 98 E C -0.271 176.290 176.600 -0.065 0.000 1.047 98 E CA 0.439 56.792 56.400 -0.078 0.000 0.869 98 E CB 0.116 29.797 29.700 -0.031 0.000 0.836 98 E HN 0.202 nan 8.360 nan 0.000 0.520 99 D N 0.545 120.910 120.400 -0.059 0.000 2.278 99 D HA 0.063 4.690 4.640 -0.021 0.000 0.245 99 D C 1.002 177.324 176.300 0.037 0.000 1.052 99 D CA -0.358 53.632 54.000 -0.017 0.000 0.834 99 D CB 2.174 42.970 40.800 -0.008 0.000 1.194 99 D HN -0.223 nan 8.370 nan 0.000 0.481 100 K N 2.545 122.945 120.400 -0.001 0.000 2.020 100 K HA -0.170 4.137 4.320 -0.021 0.000 0.212 100 K C -0.154 176.548 176.600 0.171 0.000 1.050 100 K CA 1.536 57.834 56.287 0.018 0.000 0.929 100 K CB -0.040 32.454 32.500 -0.009 0.000 0.714 100 K HN 0.406 nan 8.250 nan 0.000 0.443 101 N N -0.606 118.153 118.700 0.099 0.000 2.443 101 N HA 0.471 5.198 4.740 -0.021 0.000 0.293 101 N C -1.383 174.156 175.510 0.048 0.000 1.159 101 N CA -0.347 52.750 53.050 0.077 0.000 0.904 101 N CB 1.597 40.108 38.487 0.039 0.000 1.214 101 N HN 0.279 nan 8.380 nan 0.000 0.513 102 A N 0.872 123.702 122.820 0.018 0.000 2.498 102 A HA 0.241 4.548 4.320 -0.021 0.000 0.239 102 A C -0.084 177.505 177.584 0.009 0.000 1.068 102 A CA -0.059 51.975 52.037 -0.005 0.000 0.766 102 A CB -0.355 18.636 19.000 -0.016 0.000 1.003 102 A HN 0.642 nan 8.150 nan 0.000 0.497 103 I N 3.398 123.976 120.570 0.013 0.000 2.315 103 I HA 0.162 4.319 4.170 -0.021 0.000 0.291 103 I C -0.414 175.718 176.117 0.026 0.000 1.006 103 I CA -0.434 60.880 61.300 0.024 0.000 1.265 103 I CB 0.959 38.981 38.000 0.037 0.000 1.387 103 I HN 0.393 nan 8.210 nan 0.000 0.475 104 I N 7.569 128.151 120.570 0.019 0.000 2.337 104 I HA 0.152 4.309 4.170 -0.021 0.000 0.291 104 I C 0.370 176.497 176.117 0.016 0.000 1.046 104 I CA -0.423 60.888 61.300 0.018 0.000 1.324 104 I CB 0.936 38.943 38.000 0.013 0.000 1.409 104 I HN 0.162 nan 8.210 nan 0.000 0.494 105 V N 6.622 126.547 119.914 0.018 0.000 2.572 105 V HA 0.021 4.128 4.120 -0.021 0.000 0.291 105 V C 0.838 176.936 176.094 0.006 0.000 1.039 105 V CA -0.670 61.634 62.300 0.008 0.000 1.055 105 V CB 0.135 31.962 31.823 0.006 0.000 0.969 105 V HN 0.602 nan 8.190 nan 0.000 0.482 106 E N 6.284 126.483 120.200 -0.002 0.000 2.653 106 E HA -0.075 4.262 4.350 -0.021 0.000 0.264 106 E C -1.502 175.109 176.600 0.018 0.000 0.949 106 E CA -1.492 54.911 56.400 0.005 0.000 0.953 106 E CB 0.085 29.784 29.700 -0.002 0.000 0.925 106 E HN 0.409 nan 8.360 nan 0.000 0.475 107 P HA -0.186 nan 4.420 nan 0.000 0.216 107 P C 0.670 178.006 177.300 0.061 0.000 1.153 107 P CA 1.462 64.584 63.100 0.037 0.000 0.858 107 P CB 0.324 32.042 31.700 0.030 0.000 0.789 108 E N 0.007 120.249 120.200 0.071 0.000 2.085 108 E HA -0.164 4.173 4.350 -0.021 0.000 0.194 108 E C 1.510 178.237 176.600 0.213 0.000 0.994 108 E CA 1.303 57.775 56.400 0.121 0.000 0.801 108 E CB -0.783 28.984 29.700 0.112 0.000 0.743 108 E HN 0.353 nan 8.360 nan 0.000 0.453 109 K N 0.349 120.816 120.400 0.111 0.000 2.404 109 K HA 0.146 4.453 4.320 -0.021 0.000 0.194 109 K C 0.338 176.980 176.600 0.069 0.000 1.023 109 K CA -0.268 56.027 56.287 0.015 0.000 1.094 109 K CB 0.298 32.636 32.500 -0.269 0.000 0.841 109 K HN -0.065 nan 8.250 nan 0.000 0.523 110 R N 1.104 121.661 120.500 0.095 0.000 2.522 110 R HA 0.059 4.387 4.340 -0.021 0.000 0.284 110 R C 0.229 176.594 176.300 0.108 0.000 1.032 110 R CA 0.247 56.393 56.100 0.078 0.000 1.049 110 R CB 0.559 30.892 30.300 0.056 0.000 0.956 110 R HN 0.209 nan 8.270 nan 0.000 0.422 111 G N 1.139 109.993 108.800 0.090 0.000 3.015 111 G HA2 0.207 4.154 3.960 -0.021 0.000 0.281 111 G HA3 0.207 4.154 3.960 -0.021 0.000 0.281 111 G C -0.451 174.463 174.900 0.024 0.000 1.386 111 G CA -0.687 44.465 45.100 0.087 0.000 0.959 111 G HN 0.651 nan 8.290 nan 0.000 0.522 112 K N -1.425 118.933 120.400 -0.070 0.000 2.444 112 K HA 0.211 4.518 4.320 -0.021 0.000 0.193 112 K C -0.635 175.827 176.600 -0.229 0.000 1.024 112 K CA 0.175 56.341 56.287 -0.201 0.000 1.077 112 K CB 0.033 32.314 32.500 -0.364 0.000 0.833 112 K HN 0.324 nan 8.250 nan 0.000 0.517 113 Y N 0.925 121.258 120.300 0.056 0.000 2.387 113 Y HA 0.334 4.872 4.550 -0.020 0.000 0.330 113 Y C -0.055 175.897 175.900 0.087 0.000 1.133 113 Y CA -1.251 56.891 58.100 0.071 0.000 1.152 113 Y CB 1.778 40.272 38.460 0.056 0.000 1.215 113 Y HN -0.307 nan 8.280 nan 0.000 0.466 114 V N 4.061 124.151 119.914 0.295 0.000 2.370 114 V HA 0.415 4.522 4.120 -0.021 0.000 0.283 114 V C -0.588 175.686 176.094 0.301 0.000 1.023 114 V CA -0.835 61.613 62.300 0.248 0.000 0.857 114 V CB 1.133 33.087 31.823 0.218 0.000 0.985 114 V HN 0.498 nan 8.190 nan 0.000 0.443 115 V N 3.954 124.024 119.914 0.261 0.000 2.448 115 V HA 0.420 4.527 4.120 -0.021 0.000 0.295 115 V C -0.159 176.130 176.094 0.326 0.000 1.025 115 V CA -0.456 62.023 62.300 0.298 0.000 0.859 115 V CB 1.664 33.652 31.823 0.275 0.000 0.988 115 V HN 0.961 nan 8.190 nan 0.000 0.431 116 C N 6.318 125.818 119.300 0.334 0.000 2.351 116 C HA 0.913 5.360 4.460 -0.021 0.000 0.326 116 C C -0.296 174.895 174.990 0.335 0.000 1.272 116 C CA -0.798 58.367 59.018 0.246 0.000 1.650 116 C CB -0.245 27.682 27.740 0.312 0.000 2.257 116 C HN 0.873 nan 8.230 nan 0.000 0.505 117 F N 0.389 120.406 119.950 0.111 0.000 2.693 117 F HA 0.653 5.169 4.527 -0.019 0.000 0.309 117 F C -1.265 174.466 175.800 -0.115 0.000 1.129 117 F CA -1.014 57.048 58.000 0.103 0.000 0.948 117 F CB 1.081 40.151 39.000 0.117 0.000 1.315 117 F HN 0.333 nan 8.300 nan 0.000 0.447 118 D N 3.151 123.688 120.400 0.229 0.000 2.453 118 D HA 0.420 5.047 4.640 -0.021 0.000 0.238 118 D C -1.959 174.523 176.300 0.305 0.000 1.088 118 D CA -2.668 51.402 54.000 0.116 0.000 0.854 118 D CB 2.123 43.044 40.800 0.201 0.000 1.076 118 D HN 0.273 nan 8.370 nan 0.000 0.533 119 P HA -0.002 nan 4.420 nan 0.000 0.217 119 P C 0.171 177.593 177.300 0.204 0.000 1.151 119 P CA 0.236 63.510 63.100 0.291 0.000 0.828 119 P CB 0.842 32.714 31.700 0.287 0.000 0.788 120 L N 0.243 121.564 121.223 0.163 0.000 2.573 120 L HA 0.442 4.769 4.340 -0.021 0.000 0.260 120 L C -1.386 175.561 176.870 0.127 0.000 0.997 120 L CA -0.905 54.025 54.840 0.150 0.000 0.890 120 L CB 1.112 43.222 42.059 0.086 0.000 1.179 120 L HN -0.296 nan 8.230 nan 0.000 0.439 121 D N 2.869 123.355 120.400 0.144 0.000 2.210 121 D HA 0.616 5.243 4.640 -0.021 0.000 0.249 121 D C 1.070 177.420 176.300 0.084 0.000 1.062 121 D CA 1.019 55.083 54.000 0.106 0.000 0.891 121 D CB 1.376 42.234 40.800 0.096 0.000 1.186 121 D HN 0.825 nan 8.370 nan 0.000 0.432 122 G N 1.997 110.838 108.800 0.067 0.000 2.132 122 G HA2 -0.267 3.680 3.960 -0.021 0.000 0.234 122 G HA3 -0.267 3.680 3.960 -0.021 0.000 0.234 122 G C 0.750 175.684 174.900 0.055 0.000 0.989 122 G CA 0.339 45.471 45.100 0.054 0.000 0.676 122 G HN 0.463 nan 8.290 nan 0.000 0.522 123 S N 0.482 116.216 115.700 0.058 0.000 2.803 123 S HA 0.191 4.648 4.470 -0.021 0.000 0.226 123 S C 1.742 176.366 174.600 0.040 0.000 0.962 123 S CA 0.837 59.064 58.200 0.046 0.000 0.968 123 S CB -0.024 63.200 63.200 0.041 0.000 0.786 123 S HN 1.083 nan 8.310 nan 0.000 0.527 124 S N 1.030 116.758 115.700 0.047 0.000 2.582 124 S HA 0.293 4.750 4.470 -0.021 0.000 0.234 124 S C 0.620 175.245 174.600 0.042 0.000 0.961 124 S CA -0.572 57.656 58.200 0.046 0.000 0.953 124 S CB 0.049 63.285 63.200 0.060 0.000 0.800 124 S HN 0.364 nan 8.310 nan 0.000 0.471 125 N N 0.471 119.193 118.700 0.037 0.000 2.081 125 N HA 0.336 5.063 4.740 -0.021 0.000 0.230 125 N C 0.857 176.382 175.510 0.026 0.000 1.351 125 N CA -0.026 53.043 53.050 0.032 0.000 0.840 125 N CB 0.386 38.892 38.487 0.032 0.000 1.189 125 N HN 0.306 nan 8.380 nan 0.000 0.503 126 I N 0.335 120.919 120.570 0.024 0.000 2.226 126 I HA -0.187 3.970 4.170 -0.021 0.000 0.245 126 I C 1.208 177.331 176.117 0.010 0.000 1.100 126 I CA 1.280 62.590 61.300 0.016 0.000 1.374 126 I CB -0.301 37.703 38.000 0.006 0.000 1.057 126 I HN -0.122 nan 8.210 nan 0.000 0.413 127 D N 1.241 121.647 120.400 0.011 0.000 2.182 127 D HA -0.163 4.464 4.640 -0.021 0.000 0.201 127 D C 1.802 178.108 176.300 0.011 0.000 0.986 127 D CA 1.325 55.331 54.000 0.009 0.000 0.847 127 D CB -0.216 40.591 40.800 0.012 0.000 0.942 127 D HN 0.569 nan 8.370 nan 0.000 0.467 128 C N -0.528 118.781 119.300 0.015 0.000 2.589 128 C HA 0.461 4.909 4.460 -0.021 0.000 0.307 128 C C 0.909 175.907 174.990 0.012 0.000 1.328 128 C CA -0.847 58.180 59.018 0.014 0.000 1.742 128 C CB -1.460 26.291 27.740 0.018 0.000 2.037 128 C HN 0.304 nan 8.230 nan 0.000 0.592 129 L N 0.026 121.256 121.223 0.012 0.000 3.739 129 L HA -0.144 4.183 4.340 -0.021 0.000 0.442 129 L C -0.250 176.630 176.870 0.016 0.000 1.241 129 L CA 0.122 54.970 54.840 0.012 0.000 0.819 129 L CB -1.814 40.251 42.059 0.009 0.000 1.679 129 L HN 0.487 nan 8.230 nan 0.000 0.889 130 V N -0.289 119.637 119.914 0.020 0.000 2.427 130 V HA 0.239 4.346 4.120 -0.021 0.000 0.286 130 V C 1.030 177.141 176.094 0.029 0.000 1.034 130 V CA -0.398 61.913 62.300 0.018 0.000 0.893 130 V CB 1.823 33.655 31.823 0.014 0.000 0.982 130 V HN 0.408 nan 8.190 nan 0.000 0.452 131 S N 6.437 122.150 115.700 0.021 0.000 2.998 131 S HA 0.100 4.557 4.470 -0.021 0.000 0.348 131 S C 0.085 174.704 174.600 0.033 0.000 1.210 131 S CA 0.227 58.443 58.200 0.028 0.000 1.118 131 S CB -0.693 62.503 63.200 -0.006 0.000 0.832 131 S HN 0.611 nan 8.310 nan 0.000 0.516 132 I N -0.026 120.601 120.570 0.096 0.000 3.217 132 I HA 1.052 5.209 4.170 -0.021 0.000 0.308 132 I C 0.475 176.694 176.117 0.171 0.000 1.091 132 I CA -1.230 60.144 61.300 0.123 0.000 1.013 132 I CB 1.856 39.942 38.000 0.145 0.000 1.250 132 I HN 0.579 nan 8.210 nan 0.000 0.496 133 G N 0.198 109.109 108.800 0.184 0.000 2.559 133 G HA2 0.531 4.478 3.960 -0.021 0.000 0.291 133 G HA3 0.531 4.478 3.960 -0.021 0.000 0.291 133 G C -1.642 173.383 174.900 0.208 0.000 1.424 133 G CA -0.501 44.648 45.100 0.080 0.000 0.786 133 G HN 0.652 nan 8.290 nan 0.000 0.485 134 T N 0.609 115.259 114.554 0.160 0.000 2.823 134 T HA 0.657 4.994 4.350 -0.021 0.000 0.279 134 T C -0.222 174.641 174.700 0.271 0.000 0.998 134 T CA -0.069 62.191 62.100 0.267 0.000 0.994 134 T CB 1.035 70.081 68.868 0.297 0.000 0.960 134 T HN 0.397 nan 8.240 nan 0.000 0.448 135 I N 4.163 124.911 120.570 0.297 0.000 2.509 135 I HA 0.644 4.801 4.170 -0.021 0.000 0.293 135 I C -0.825 175.504 176.117 0.354 0.000 1.020 135 I CA -1.099 60.352 61.300 0.251 0.000 1.088 135 I CB 1.480 39.583 38.000 0.172 0.000 1.267 135 I HN 0.641 nan 8.210 nan 0.000 0.430 136 F N 2.585 122.634 119.950 0.164 0.000 2.626 136 F HA 0.970 5.484 4.527 -0.022 0.000 0.311 136 F C -0.250 175.597 175.800 0.079 0.000 1.088 136 F CA -1.002 57.094 58.000 0.160 0.000 0.949 136 F CB 1.847 40.897 39.000 0.083 0.000 1.322 136 F HN 0.421 nan 8.300 nan 0.000 0.461 137 G N 1.809 110.723 108.800 0.190 0.000 2.719 137 G HA2 0.668 4.615 3.960 -0.021 0.000 0.298 137 G HA3 0.668 4.615 3.960 -0.021 0.000 0.298 137 G C -1.923 172.972 174.900 -0.009 0.000 1.433 137 G CA -0.842 44.237 45.100 -0.035 0.000 1.034 137 G HN 0.780 nan 8.290 nan 0.000 0.517 138 I N 1.414 121.866 120.570 -0.197 0.000 2.465 138 I HA 0.446 4.603 4.170 -0.021 0.000 0.291 138 I C -1.058 174.862 176.117 -0.329 0.000 1.014 138 I CA -0.882 60.346 61.300 -0.119 0.000 1.093 138 I CB 2.053 39.999 38.000 -0.089 0.000 1.267 138 I HN 0.399 nan 8.210 nan 0.000 0.431 139 Y N 4.100 124.474 120.300 0.123 0.000 2.485 139 Y HA 0.504 5.041 4.550 -0.021 0.000 0.345 139 Y C 0.167 176.206 175.900 0.232 0.000 0.998 139 Y CA -0.850 57.327 58.100 0.127 0.000 1.059 139 Y CB 1.632 40.135 38.460 0.071 0.000 1.234 139 Y HN 0.391 nan 8.280 nan 0.000 0.461 140 R N 2.496 123.189 120.500 0.323 0.000 2.308 140 R HA 0.171 4.498 4.340 -0.021 0.000 0.305 140 R C -0.197 176.151 176.300 0.079 0.000 1.053 140 R CA -0.662 55.509 56.100 0.119 0.000 0.957 140 R CB 0.728 31.058 30.300 0.049 0.000 1.022 140 R HN 0.717 nan 8.270 nan 0.000 0.461 141 K N 3.138 123.538 120.400 0.001 0.000 2.511 141 K HA -0.169 4.138 4.320 -0.021 0.000 0.280 141 K C 0.623 177.220 176.600 -0.004 0.000 1.008 141 K CA 0.443 56.732 56.287 0.004 0.000 1.050 141 K CB 0.430 32.916 32.500 -0.023 0.000 0.889 141 K HN 0.615 nan 8.250 nan 0.000 0.484 142 N N 1.249 119.947 118.700 -0.002 0.000 2.030 142 N HA -0.162 4.565 4.740 -0.021 0.000 0.194 142 N C 0.515 176.019 175.510 -0.011 0.000 1.074 142 N CA 1.417 54.463 53.050 -0.007 0.000 0.860 142 N CB 0.020 38.493 38.487 -0.023 0.000 1.055 142 N HN 0.732 nan 8.380 nan 0.000 0.429 143 S N -0.998 114.694 115.700 -0.014 0.000 2.463 143 S HA 0.058 4.516 4.470 -0.021 0.000 0.241 143 S C 1.016 175.609 174.600 -0.013 0.000 1.299 143 S CA 0.716 58.908 58.200 -0.013 0.000 0.979 143 S CB 0.231 63.423 63.200 -0.014 0.000 0.950 143 S HN 0.603 nan 8.310 nan 0.000 0.516 144 T N -3.287 111.260 114.554 -0.011 0.000 3.328 144 T HA 0.191 4.528 4.350 -0.021 0.000 0.297 144 T C -0.476 174.220 174.700 -0.007 0.000 0.882 144 T CA -0.110 61.984 62.100 -0.010 0.000 0.906 144 T CB -0.685 68.177 68.868 -0.010 0.000 1.210 144 T HN 0.574 nan 8.240 nan 0.000 0.631 145 D N 1.418 121.813 120.400 -0.007 0.000 2.346 145 D HA 0.163 4.790 4.640 -0.021 0.000 0.249 145 D C 0.293 176.591 176.300 -0.004 0.000 1.308 145 D CA -0.550 53.447 54.000 -0.005 0.000 0.987 145 D CB 0.302 41.099 40.800 -0.006 0.000 1.114 145 D HN 0.186 nan 8.370 nan 0.000 0.529 146 E N 0.489 120.688 120.200 -0.002 0.000 2.413 146 E HA 0.055 4.393 4.350 -0.021 0.000 0.263 146 E C -1.943 174.656 176.600 -0.001 0.000 1.015 146 E CA -1.103 55.297 56.400 0.000 0.000 0.916 146 E CB 0.323 30.024 29.700 0.002 0.000 0.947 146 E HN 0.285 nan 8.360 nan 0.000 0.440 147 P HA -0.039 nan 4.420 nan 0.000 0.266 147 P C -0.753 176.547 177.300 0.001 0.000 1.195 147 P CA 0.157 63.258 63.100 0.002 0.000 0.768 147 P CB 0.816 32.521 31.700 0.009 0.000 0.838 148 S N -0.327 115.370 115.700 -0.004 0.000 2.643 148 S HA 0.194 4.651 4.470 -0.021 0.000 0.270 148 S C 1.023 175.615 174.600 -0.014 0.000 1.166 148 S CA -0.678 57.518 58.200 -0.007 0.000 0.815 148 S CB 1.309 64.504 63.200 -0.009 0.000 1.139 148 S HN 0.442 nan 8.310 nan 0.000 0.472 149 E N 1.247 121.437 120.200 -0.017 0.000 2.171 149 E HA -0.278 4.059 4.350 -0.021 0.000 0.197 149 E C 1.762 178.334 176.600 -0.047 0.000 0.997 149 E CA 1.863 58.245 56.400 -0.030 0.000 0.810 149 E CB -0.339 29.346 29.700 -0.024 0.000 0.738 149 E HN 0.696 nan 8.360 nan 0.000 0.467 150 K N 0.334 120.709 120.400 -0.041 0.000 2.152 150 K HA -0.186 4.121 4.320 -0.021 0.000 0.206 150 K C 1.408 177.968 176.600 -0.067 0.000 1.048 150 K CA 1.867 58.123 56.287 -0.051 0.000 0.933 150 K CB -0.075 32.402 32.500 -0.038 0.000 0.721 150 K HN 0.099 nan 8.250 nan 0.000 0.447 151 D N 0.979 121.345 120.400 -0.055 0.000 2.309 151 D HA -0.097 4.530 4.640 -0.021 0.000 0.212 151 D C 1.537 177.766 176.300 -0.117 0.000 0.968 151 D CA 1.309 55.270 54.000 -0.065 0.000 0.882 151 D CB 0.178 40.961 40.800 -0.028 0.000 0.918 151 D HN 0.534 nan 8.370 nan 0.000 0.503 152 A N 0.271 123.020 122.820 -0.120 0.000 2.267 152 A HA 0.133 4.440 4.320 -0.021 0.000 0.213 152 A C 1.487 178.919 177.584 -0.253 0.000 1.192 152 A CA -0.199 51.730 52.037 -0.180 0.000 0.851 152 A CB -0.079 18.872 19.000 -0.083 0.000 0.881 152 A HN 0.120 nan 8.150 nan 0.000 0.494 153 L N 1.260 122.367 121.223 -0.193 0.000 2.672 153 L HA 0.141 4.468 4.340 -0.021 0.000 0.238 153 L C 0.055 176.804 176.870 -0.202 0.000 1.392 153 L CA 0.009 54.745 54.840 -0.174 0.000 1.238 153 L CB -0.551 41.441 42.059 -0.111 0.000 1.548 153 L HN 0.425 nan 8.230 nan 0.000 0.423 154 Q N 1.717 121.311 119.800 -0.343 0.000 2.266 154 Q HA 0.409 4.736 4.340 -0.021 0.000 0.261 154 Q C -2.167 173.726 176.000 -0.178 0.000 0.985 154 Q CA -2.040 53.580 55.803 -0.304 0.000 0.873 154 Q CB 1.962 30.389 28.738 -0.518 0.000 1.306 154 Q HN 0.071 nan 8.270 nan 0.000 0.447 155 P HA -0.058 nan 4.420 nan 0.000 0.269 155 P C 0.297 177.697 177.300 0.166 0.000 1.209 155 P CA 0.237 63.362 63.100 0.042 0.000 0.776 155 P CB 0.676 32.403 31.700 0.045 0.000 0.876 156 G N 2.492 111.400 108.800 0.179 0.000 2.501 156 G HA2 -0.264 3.683 3.960 -0.021 0.000 0.220 156 G HA3 -0.264 3.683 3.960 -0.021 0.000 0.220 156 G C 1.596 176.614 174.900 0.197 0.000 1.114 156 G CA 0.294 45.526 45.100 0.220 0.000 0.757 156 G HN 0.411 nan 8.290 nan 0.000 0.559 157 R N 0.791 121.396 120.500 0.175 0.000 2.237 157 R HA 0.032 4.359 4.340 -0.021 0.000 0.219 157 R C 1.487 177.890 176.300 0.173 0.000 1.080 157 R CA 0.824 57.023 56.100 0.165 0.000 0.995 157 R CB -0.222 30.145 30.300 0.112 0.000 0.875 157 R HN 0.236 nan 8.270 nan 0.000 0.462 158 N N -0.167 118.664 118.700 0.219 0.000 2.336 158 N HA 0.035 4.762 4.740 -0.021 0.000 0.189 158 N C -0.270 175.318 175.510 0.130 0.000 1.113 158 N CA 0.066 53.249 53.050 0.221 0.000 0.858 158 N CB 0.150 38.796 38.487 0.266 0.000 0.970 158 N HN 0.195 nan 8.380 nan 0.000 0.471 159 L N 0.561 121.712 121.223 -0.119 0.000 2.514 159 L HA -0.038 4.289 4.340 -0.021 0.000 0.280 159 L C 1.443 178.096 176.870 -0.363 0.000 1.223 159 L CA -0.010 54.466 54.840 -0.606 0.000 0.864 159 L CB 0.896 42.386 42.059 -0.948 0.000 1.118 159 L HN -0.089 nan 8.230 nan 0.000 0.494 160 V N 2.541 122.261 119.914 -0.323 0.000 3.431 160 V HA 0.313 4.420 4.120 -0.021 0.000 0.253 160 V C 0.510 176.518 176.094 -0.143 0.000 1.184 160 V CA 0.952 63.188 62.300 -0.107 0.000 1.104 160 V CB 0.634 32.481 31.823 0.039 0.000 0.799 160 V HN 0.868 nan 8.190 nan 0.000 0.462 161 A N -0.770 121.852 122.820 -0.329 0.000 2.599 161 A HA 0.913 5.221 4.320 -0.021 0.000 0.294 161 A C -1.044 176.355 177.584 -0.309 0.000 1.055 161 A CA 0.186 52.104 52.037 -0.199 0.000 0.683 161 A CB 1.404 20.387 19.000 -0.028 0.000 1.278 161 A HN 0.840 nan 8.150 nan 0.000 0.412 162 A N -0.511 122.184 122.820 -0.209 0.000 2.566 162 A HA 1.083 5.390 4.320 -0.021 0.000 0.290 162 A C -0.001 177.276 177.584 -0.512 0.000 1.071 162 A CA 0.231 52.032 52.037 -0.394 0.000 0.658 162 A CB 0.673 19.452 19.000 -0.369 0.000 1.285 162 A HN 2.888 nan 8.150 nan 0.000 0.427 163 G N -1.443 106.764 108.800 -0.987 0.000 2.344 163 G HA2 0.682 4.629 3.960 -0.021 0.000 0.282 163 G HA3 0.682 4.629 3.960 -0.021 0.000 0.282 163 G C -1.496 172.929 174.900 -0.791 0.000 1.281 163 G CA 0.551 45.161 45.100 -0.816 0.000 0.877 163 G HN 2.368 nan 8.290 nan 0.000 0.494 164 Y N -2.475 117.631 120.300 -0.322 0.000 2.641 164 Y HA 0.844 5.380 4.550 -0.023 0.000 0.333 164 Y C -0.311 175.587 175.900 -0.003 0.000 1.174 164 Y CA -1.295 56.748 58.100 -0.094 0.000 1.057 164 Y CB 1.072 39.466 38.460 -0.110 0.000 1.322 164 Y HN 1.521 nan 8.280 nan 0.000 0.457 165 A N 2.314 125.220 122.820 0.144 0.000 2.304 165 A HA 0.714 5.021 4.320 -0.021 0.000 0.323 165 A C -1.834 175.578 177.584 -0.287 0.000 1.195 165 A CA -0.699 51.263 52.037 -0.125 0.000 0.826 165 A CB 1.241 20.107 19.000 -0.223 0.000 1.184 165 A HN 0.824 nan 8.150 nan 0.000 0.496 166 L N 3.282 124.352 121.223 -0.255 0.000 2.276 166 L HA 0.531 4.858 4.340 -0.021 0.000 0.286 166 L C -1.472 175.210 176.870 -0.313 0.000 1.024 166 L CA -0.541 54.139 54.840 -0.268 0.000 0.826 166 L CB 0.187 42.145 42.059 -0.169 0.000 1.211 166 L HN 0.557 nan 8.230 nan 0.000 0.422 167 Y N 5.150 125.475 120.300 0.040 0.000 2.627 167 Y HA 0.639 5.173 4.550 -0.026 0.000 0.347 167 Y C 1.002 176.907 175.900 0.007 0.000 1.099 167 Y CA 0.002 58.120 58.100 0.029 0.000 1.408 167 Y CB 0.309 38.786 38.460 0.030 0.000 1.247 167 Y HN 0.709 nan 8.280 nan 0.000 0.506 168 G N 0.271 109.123 108.800 0.087 0.000 3.257 168 G HA2 0.275 4.222 3.960 -0.021 0.000 0.205 168 G HA3 0.275 4.222 3.960 -0.021 0.000 0.205 168 G C 0.695 175.619 174.900 0.041 0.000 1.234 168 G CA -0.253 44.874 45.100 0.044 0.000 0.918 168 G HN 0.417 nan 8.290 nan 0.000 0.602 169 S N -0.738 114.975 115.700 0.022 0.000 2.400 169 S HA 0.238 4.696 4.470 -0.021 0.000 0.232 169 S C 1.154 175.765 174.600 0.018 0.000 1.025 169 S CA 1.366 59.577 58.200 0.017 0.000 0.993 169 S CB -0.354 62.852 63.200 0.010 0.000 0.808 169 S HN 1.352 nan 8.310 nan 0.000 0.478 170 A N 0.534 123.364 122.820 0.017 0.000 2.350 170 A HA 0.700 5.007 4.320 -0.021 0.000 0.318 170 A C -0.240 177.364 177.584 0.032 0.000 1.132 170 A CA -0.637 51.411 52.037 0.019 0.000 0.811 170 A CB 1.187 20.195 19.000 0.014 0.000 1.313 170 A HN 0.195 nan 8.150 nan 0.000 0.454 171 T N 1.753 116.336 114.554 0.048 0.000 2.744 171 T HA 0.515 4.852 4.350 -0.021 0.000 0.291 171 T C -0.335 174.436 174.700 0.118 0.000 0.957 171 T CA 0.253 62.407 62.100 0.090 0.000 1.002 171 T CB 0.164 69.126 68.868 0.156 0.000 0.919 171 T HN 0.595 nan 8.240 nan 0.000 0.468 172 M N 4.577 124.215 119.600 0.063 0.000 2.465 172 M HA 0.677 5.144 4.480 -0.021 0.000 0.316 172 M C -1.837 174.481 176.300 0.030 0.000 1.121 172 M CA -0.933 54.412 55.300 0.076 0.000 0.934 172 M CB 1.659 34.216 32.600 -0.073 0.000 1.692 172 M HN 0.521 nan 8.290 nan 0.000 0.444 173 L N 5.329 126.569 121.223 0.028 0.000 2.319 173 L HA 0.648 4.975 4.340 -0.021 0.000 0.281 173 L C -1.586 175.200 176.870 -0.140 0.000 1.005 173 L CA -0.631 54.091 54.840 -0.196 0.000 0.828 173 L CB 1.637 43.321 42.059 -0.626 0.000 1.227 173 L HN 0.567 nan 8.230 nan 0.000 0.415 174 V N 5.912 125.611 119.914 -0.359 0.000 2.370 174 V HA 0.388 4.495 4.120 -0.021 0.000 0.279 174 V C -0.366 175.544 176.094 -0.307 0.000 1.029 174 V CA -0.482 61.573 62.300 -0.408 0.000 0.870 174 V CB 1.534 32.867 31.823 -0.817 0.000 0.984 174 V HN 0.522 nan 8.190 nan 0.000 0.451 175 L N 5.632 126.800 121.223 -0.093 0.000 2.356 175 L HA 0.904 5.231 4.340 -0.021 0.000 0.277 175 L C 0.001 176.889 176.870 0.029 0.000 0.996 175 L CA -0.209 54.633 54.840 0.004 0.000 0.822 175 L CB 1.457 43.576 42.059 0.100 0.000 1.256 175 L HN 0.687 nan 8.230 nan 0.000 0.413 176 A N 5.914 128.771 122.820 0.061 0.000 2.337 176 A HA 0.925 5.232 4.320 -0.021 0.000 0.329 176 A C -0.523 177.235 177.584 0.290 0.000 1.146 176 A CA -0.457 51.665 52.037 0.142 0.000 0.800 176 A CB 1.177 20.289 19.000 0.188 0.000 1.220 176 A HN 0.878 nan 8.150 nan 0.000 0.472 177 M N 0.925 120.677 119.600 0.252 0.000 3.372 177 M HA 0.508 4.975 4.480 -0.021 0.000 0.292 177 M C 0.799 177.218 176.300 0.198 0.000 1.391 177 M CA -0.122 55.346 55.300 0.281 0.000 0.786 177 M CB 0.413 33.130 32.600 0.194 0.000 1.798 177 M HN 0.710 nan 8.290 nan 0.000 0.442 178 V N -1.484 118.530 119.914 0.167 0.000 2.392 178 V HA -0.116 3.991 4.120 -0.021 0.000 0.249 178 V C 1.210 177.333 176.094 0.049 0.000 1.059 178 V CA 2.282 64.639 62.300 0.095 0.000 1.051 178 V CB -1.156 30.716 31.823 0.082 0.000 0.658 178 V HN 0.897 nan 8.190 nan 0.000 0.455 179 N N 1.324 120.063 118.700 0.064 0.000 2.314 179 N HA 0.390 5.118 4.740 -0.021 0.000 0.200 179 N C 0.719 176.257 175.510 0.046 0.000 1.135 179 N CA 1.055 54.134 53.050 0.048 0.000 0.835 179 N CB 0.883 39.400 38.487 0.050 0.000 0.989 179 N HN 0.858 nan 8.380 nan 0.000 0.478 180 G N -0.679 108.141 108.800 0.033 0.000 2.343 180 G HA2 -0.103 3.844 3.960 -0.021 0.000 0.465 180 G HA3 -0.103 3.844 3.960 -0.021 0.000 0.465 180 G C -1.496 173.417 174.900 0.022 0.000 1.282 180 G CA -0.879 44.227 45.100 0.009 0.000 0.996 180 G HN -0.056 nan 8.290 nan 0.000 0.521 181 V N 0.847 120.752 119.914 -0.016 0.000 2.435 181 V HA 0.645 4.752 4.120 -0.021 0.000 0.290 181 V C 0.059 176.105 176.094 -0.080 0.000 1.030 181 V CA -0.756 61.521 62.300 -0.039 0.000 0.881 181 V CB 1.474 33.264 31.823 -0.056 0.000 0.983 181 V HN 0.707 nan 8.190 nan 0.000 0.445 182 N N 2.282 120.905 118.700 -0.130 0.000 2.258 182 N HA 0.626 5.353 4.740 -0.021 0.000 0.299 182 N C -1.260 174.045 175.510 -0.341 0.000 1.047 182 N CA -0.455 52.407 53.050 -0.314 0.000 0.814 182 N CB 1.848 40.013 38.487 -0.537 0.000 1.413 182 N HN 0.627 nan 8.380 nan 0.000 0.478 183 C N 1.949 120.999 119.300 -0.417 0.000 2.329 183 C HA 0.586 5.033 4.460 -0.021 0.000 0.329 183 C C -0.854 173.912 174.990 -0.374 0.000 1.275 183 C CA -0.764 58.101 59.018 -0.255 0.000 1.726 183 C CB -1.132 26.552 27.740 -0.092 0.000 2.291 183 C HN 0.592 nan 8.230 nan 0.000 0.514 184 F N 2.668 122.567 119.950 -0.085 0.000 2.540 184 F HA 0.611 5.123 4.527 -0.025 0.000 0.317 184 F C 0.109 176.002 175.800 0.155 0.000 1.104 184 F CA -0.706 57.298 58.000 0.006 0.000 0.913 184 F CB 1.403 40.384 39.000 -0.033 0.000 1.170 184 F HN 0.458 nan 8.300 nan 0.000 0.450 185 M N 4.639 124.429 119.600 0.316 0.000 2.294 185 M HA 0.531 4.998 4.480 -0.021 0.000 0.335 185 M C -1.430 174.949 176.300 0.131 0.000 1.079 185 M CA -1.203 54.224 55.300 0.211 0.000 0.982 185 M CB 1.432 34.084 32.600 0.086 0.000 1.651 185 M HN 0.642 nan 8.290 nan 0.000 0.437 186 L N 4.975 126.150 121.223 -0.080 0.000 2.477 186 L HA 0.208 4.535 4.340 -0.021 0.000 0.272 186 L C -0.670 176.058 176.870 -0.236 0.000 1.157 186 L CA 0.709 55.251 54.840 -0.498 0.000 0.889 186 L CB 0.285 41.948 42.059 -0.659 0.000 1.158 186 L HN 0.648 nan 8.230 nan 0.000 0.473 187 D N 7.472 127.737 120.400 -0.225 0.000 2.396 187 D HA 0.281 4.908 4.640 -0.021 0.000 0.225 187 D C -1.881 174.344 176.300 -0.125 0.000 1.121 187 D CA -2.190 51.740 54.000 -0.117 0.000 0.853 187 D CB 1.573 42.332 40.800 -0.069 0.000 1.043 187 D HN 0.407 nan 8.370 nan 0.000 0.500 188 P HA -0.010 nan 4.420 nan 0.000 0.229 188 P C 0.960 178.223 177.300 -0.061 0.000 1.160 188 P CA 0.369 63.419 63.100 -0.084 0.000 0.777 188 P CB 0.274 31.937 31.700 -0.061 0.000 0.814 189 A N 0.568 123.359 122.820 -0.048 0.000 2.066 189 A HA -0.032 4.275 4.320 -0.021 0.000 0.218 189 A C 1.979 179.542 177.584 -0.036 0.000 1.157 189 A CA 1.273 53.289 52.037 -0.035 0.000 0.670 189 A CB -1.093 17.892 19.000 -0.025 0.000 0.804 189 A HN 0.403 nan 8.150 nan 0.000 0.453 190 I N -6.380 114.162 120.570 -0.046 0.000 4.338 190 I HA 0.487 4.644 4.170 -0.021 0.000 0.329 190 I C 0.994 177.078 176.117 -0.054 0.000 1.378 190 I CA 0.306 61.582 61.300 -0.040 0.000 1.170 190 I CB 0.097 38.081 38.000 -0.027 0.000 1.206 190 I HN 0.260 nan 8.210 nan 0.000 0.432 191 G N 2.031 110.780 108.800 -0.085 0.000 2.273 191 G HA2 -0.210 3.737 3.960 -0.021 0.000 0.280 191 G HA3 -0.210 3.737 3.960 -0.021 0.000 0.280 191 G C -0.298 174.528 174.900 -0.123 0.000 1.047 191 G CA 0.386 45.420 45.100 -0.110 0.000 0.869 191 G HN 0.573 nan 8.290 nan 0.000 0.502 192 E N -1.125 118.990 120.200 -0.142 0.000 2.288 192 E HA 0.549 4.887 4.350 -0.021 0.000 0.268 192 E C -0.476 176.011 176.600 -0.187 0.000 0.885 192 E CA -1.009 55.336 56.400 -0.092 0.000 0.767 192 E CB 1.238 30.936 29.700 -0.004 0.000 1.220 192 E HN 0.107 nan 8.360 nan 0.000 0.427 193 F N 1.882 121.833 119.950 0.002 0.000 2.445 193 F HA 0.198 4.725 4.527 -0.000 0.000 0.359 193 F C 0.497 176.380 175.800 0.137 0.000 1.101 193 F CA -0.343 57.683 58.000 0.043 0.000 1.177 193 F CB 0.575 39.539 39.000 -0.061 0.000 1.110 193 F HN 0.123 nan 8.300 nan 0.000 0.522 194 I N 5.204 125.963 120.570 0.315 0.000 2.377 194 I HA 0.168 4.325 4.170 -0.021 0.000 0.293 194 I C -0.312 175.947 176.117 0.237 0.000 0.987 194 I CA -1.158 60.288 61.300 0.245 0.000 1.185 194 I CB 1.354 39.421 38.000 0.111 0.000 1.341 194 I HN 0.336 nan 8.210 nan 0.000 0.455 195 L N 8.442 129.753 121.223 0.148 0.000 2.530 195 L HA 0.091 4.418 4.340 -0.021 0.000 0.273 195 L C 0.822 177.572 176.870 -0.198 0.000 1.141 195 L CA 0.590 55.250 54.840 -0.299 0.000 0.905 195 L CB 0.438 42.351 42.059 -0.244 0.000 1.202 195 L HN 0.525 nan 8.230 nan 0.000 0.473 196 V N -0.044 119.742 119.914 -0.215 0.000 3.645 196 V HA 0.483 4.590 4.120 -0.021 0.000 0.275 196 V C 0.061 176.079 176.094 -0.127 0.000 1.356 196 V CA 0.128 62.360 62.300 -0.112 0.000 1.051 196 V CB 0.316 32.111 31.823 -0.047 0.000 0.828 196 V HN 0.736 nan 8.190 nan 0.000 0.441 197 D N 1.165 121.444 120.400 -0.201 0.000 2.616 197 D HA 0.396 5.023 4.640 -0.021 0.000 0.238 197 D C -0.570 175.599 176.300 -0.217 0.000 1.354 197 D CA -0.198 53.708 54.000 -0.156 0.000 0.970 197 D CB 2.307 43.044 40.800 -0.106 0.000 1.369 197 D HN 0.460 nan 8.370 nan 0.000 0.585 198 R N 2.393 122.798 120.500 -0.158 0.000 2.457 198 R HA 0.410 4.737 4.340 -0.021 0.000 0.284 198 R C -0.225 176.028 176.300 -0.079 0.000 1.024 198 R CA -0.135 55.885 56.100 -0.134 0.000 1.025 198 R CB 0.663 30.924 30.300 -0.066 0.000 1.063 198 R HN 0.209 nan 8.270 nan 0.000 0.493 199 D N 2.157 122.523 120.400 -0.056 0.000 2.697 199 D HA -0.134 4.493 4.640 -0.021 0.000 0.235 199 D C -0.822 175.450 176.300 -0.046 0.000 1.167 199 D CA 0.769 54.749 54.000 -0.033 0.000 0.656 199 D CB -0.616 40.177 40.800 -0.012 0.000 1.025 199 D HN 0.316 nan 8.370 nan 0.000 0.419 200 V N 1.150 121.026 119.914 -0.062 0.000 2.763 200 V HA 0.117 4.224 4.120 -0.021 0.000 0.306 200 V C 1.028 177.093 176.094 -0.049 0.000 1.059 200 V CA 0.400 62.665 62.300 -0.058 0.000 1.138 200 V CB 1.185 32.968 31.823 -0.067 0.000 0.940 200 V HN 0.089 nan 8.190 nan 0.000 0.489 201 K N 3.911 124.284 120.400 -0.046 0.000 2.468 201 K HA 0.543 4.850 4.320 -0.021 0.000 0.252 201 K C -0.589 175.985 176.600 -0.043 0.000 0.932 201 K CA -0.714 55.548 56.287 -0.042 0.000 0.794 201 K CB 3.059 35.537 32.500 -0.037 0.000 1.241 201 K HN 0.604 nan 8.250 nan 0.000 0.428 202 I N 1.690 122.236 120.570 -0.039 0.000 2.886 202 I HA 0.091 4.248 4.170 -0.021 0.000 0.299 202 I C 0.277 176.368 176.117 -0.043 0.000 1.044 202 I CA -0.302 60.974 61.300 -0.039 0.000 1.310 202 I CB 0.752 38.738 38.000 -0.024 0.000 1.441 202 I HN 0.363 nan 8.210 nan 0.000 0.578 203 K N 5.069 125.433 120.400 -0.059 0.000 2.355 203 K HA 0.065 4.372 4.320 -0.021 0.000 0.270 203 K C 0.759 177.335 176.600 -0.040 0.000 1.003 203 K CA -0.529 55.718 56.287 -0.067 0.000 0.957 203 K CB 0.553 32.985 32.500 -0.113 0.000 0.939 203 K HN 0.455 nan 8.250 nan 0.000 0.482 204 K N 1.640 122.021 120.400 -0.032 0.000 2.147 204 K HA -0.124 4.183 4.320 -0.021 0.000 0.205 204 K C 0.503 177.105 176.600 0.003 0.000 1.049 204 K CA 1.312 57.592 56.287 -0.011 0.000 0.936 204 K CB 0.046 32.541 32.500 -0.008 0.000 0.722 204 K HN 0.442 nan 8.250 nan 0.000 0.446 205 K N -0.067 120.325 120.400 -0.013 0.000 2.513 205 K HA 0.346 4.653 4.320 -0.021 0.000 0.251 205 K C -0.640 175.927 176.600 -0.055 0.000 0.939 205 K CA -0.444 55.848 56.287 0.007 0.000 0.793 205 K CB 2.006 34.520 32.500 0.023 0.000 1.241 205 K HN 0.050 nan 8.250 nan 0.000 0.431 206 G N 0.054 108.825 108.800 -0.048 0.000 2.887 206 G HA2 0.383 4.330 3.960 -0.021 0.000 0.277 206 G HA3 0.383 4.330 3.960 -0.021 0.000 0.277 206 G C -0.326 174.291 174.900 -0.471 0.000 1.346 206 G CA -0.647 44.343 45.100 -0.184 0.000 1.058 206 G HN 0.577 nan 8.290 nan 0.000 0.535 207 S N -1.283 114.082 115.700 -0.558 0.000 3.021 207 S HA 0.485 4.942 4.470 -0.021 0.000 0.252 207 S C -0.194 174.089 174.600 -0.529 0.000 0.996 207 S CA -0.335 57.273 58.200 -0.986 0.000 1.084 207 S CB -0.326 62.589 63.200 -0.474 0.000 1.021 207 S HN 0.375 nan 8.310 nan 0.000 0.566 208 I N 2.460 122.909 120.570 -0.201 0.000 2.569 208 I HA 0.503 4.660 4.170 -0.021 0.000 0.290 208 I C -1.352 174.994 176.117 0.381 0.000 1.088 208 I CA -1.218 60.171 61.300 0.147 0.000 1.047 208 I CB 2.291 40.378 38.000 0.146 0.000 1.237 208 I HN 0.441 nan 8.210 nan 0.000 0.421 209 Y N 3.718 124.199 120.300 0.302 0.000 2.446 209 Y HA 0.783 5.320 4.550 -0.021 0.000 0.345 209 Y C -0.665 175.366 175.900 0.218 0.000 0.984 209 Y CA -1.246 57.025 58.100 0.285 0.000 1.058 209 Y CB 1.850 40.459 38.460 0.249 0.000 1.220 209 Y HN 0.384 nan 8.280 nan 0.000 0.455 210 S N 5.981 121.803 115.700 0.203 0.000 2.756 210 S HA 0.760 5.217 4.470 -0.021 0.000 0.303 210 S C -1.383 173.320 174.600 0.171 0.000 1.135 210 S CA -0.520 57.806 58.200 0.210 0.000 1.066 210 S CB 0.091 63.555 63.200 0.440 0.000 1.008 210 S HN 0.858 nan 8.310 nan 0.000 0.482 211 I N 3.630 124.160 120.570 -0.066 0.000 2.984 211 I HA 0.430 4.587 4.170 -0.021 0.000 0.303 211 I C -1.600 173.965 176.117 -0.921 0.000 1.381 211 I CA -0.762 60.300 61.300 -0.397 0.000 0.988 211 I CB 1.923 39.822 38.000 -0.168 0.000 1.307 211 I HN 0.572 nan 8.210 nan 0.000 0.460 212 N N 4.074 122.174 118.700 -0.999 0.000 2.469 212 N HA 0.178 4.905 4.740 -0.021 0.000 0.239 212 N C 0.218 175.660 175.510 -0.114 0.000 1.053 212 N CA 0.172 52.800 53.050 -0.705 0.000 0.937 212 N CB 0.691 38.937 38.487 -0.402 0.000 1.163 212 N HN 0.564 nan 8.380 nan 0.000 0.509 213 E N 1.575 121.727 120.200 -0.080 0.000 2.478 213 E HA -0.036 4.301 4.350 -0.021 0.000 0.198 213 E C 1.361 177.893 176.600 -0.113 0.000 1.046 213 E CA 0.202 56.652 56.400 0.084 0.000 0.870 213 E CB 0.195 29.957 29.700 0.103 0.000 0.818 213 E HN 0.730 nan 8.360 nan 0.000 0.527 214 G N 0.362 108.996 108.800 -0.277 0.000 2.471 214 G HA2 -0.223 3.724 3.960 -0.021 0.000 0.219 214 G HA3 -0.223 3.724 3.960 -0.021 0.000 0.219 214 G C 0.839 175.419 174.900 -0.533 0.000 1.125 214 G CA 0.325 45.192 45.100 -0.388 0.000 0.775 214 G HN 0.255 nan 8.290 nan 0.000 0.548 215 Y N 0.909 120.972 120.300 -0.394 0.000 2.471 215 Y HA 0.425 4.962 4.550 -0.022 0.000 0.286 215 Y C 2.570 177.789 175.900 -1.136 0.000 1.188 215 Y CA -0.661 57.054 58.100 -0.643 0.000 1.286 215 Y CB -0.367 37.730 38.460 -0.604 0.000 1.072 215 Y HN 0.231 nan 8.280 nan 0.000 0.517 216 A N 1.562 123.901 122.820 -0.802 0.000 1.923 216 A HA -0.414 3.893 4.320 -0.021 0.000 0.222 216 A C 2.376 179.791 177.584 -0.282 0.000 1.258 216 A CA 2.723 54.476 52.037 -0.473 0.000 0.670 216 A CB -0.806 18.140 19.000 -0.090 0.000 0.834 216 A HN 0.582 nan 8.150 nan 0.000 0.470 217 K N -0.629 119.652 120.400 -0.199 0.000 2.280 217 K HA -0.167 4.141 4.320 -0.021 0.000 0.202 217 K C 0.938 177.492 176.600 -0.077 0.000 1.047 217 K CA 1.695 57.925 56.287 -0.094 0.000 0.942 217 K CB -0.126 32.335 32.500 -0.066 0.000 0.739 217 K HN 0.589 nan 8.250 nan 0.000 0.457 218 E N 0.126 120.242 120.200 -0.141 0.000 2.476 218 E HA 0.061 4.398 4.350 -0.021 0.000 0.199 218 E C -0.200 176.421 176.600 0.035 0.000 1.021 218 E CA -0.177 56.187 56.400 -0.060 0.000 0.907 218 E CB 0.048 29.712 29.700 -0.060 0.000 0.974 218 E HN 0.130 nan 8.360 nan 0.000 0.489 219 F N 3.579 123.546 119.950 0.029 0.000 2.518 219 F HA 0.047 4.561 4.527 -0.022 0.000 0.359 219 F C 1.193 176.989 175.800 -0.006 0.000 1.118 219 F CA -1.534 56.469 58.000 0.007 0.000 1.287 219 F CB 0.117 39.116 39.000 -0.002 0.000 1.132 219 F HN -0.072 nan 8.300 nan 0.000 0.587 220 D N 3.035 123.543 120.400 0.181 0.000 2.361 220 D HA 0.118 4.745 4.640 -0.021 0.000 0.239 220 D C -2.185 174.099 176.300 -0.026 0.000 1.200 220 D CA -1.202 52.837 54.000 0.064 0.000 0.915 220 D CB 0.228 41.065 40.800 0.061 0.000 1.170 220 D HN 0.176 nan 8.370 nan 0.000 0.444 221 P HA -0.088 nan 4.420 nan 0.000 0.220 221 P C 1.033 178.092 177.300 -0.401 0.000 1.148 221 P CA 1.712 64.750 63.100 -0.103 0.000 0.803 221 P CB -0.055 31.694 31.700 0.083 0.000 0.782 222 A N -0.186 122.241 122.820 -0.654 0.000 1.873 222 A HA -0.143 4.164 4.320 -0.021 0.000 0.215 222 A C 2.156 179.406 177.584 -0.556 0.000 1.186 222 A CA 1.268 52.757 52.037 -0.914 0.000 0.616 222 A CB -1.421 16.703 19.000 -1.460 0.000 0.823 222 A HN 0.012 nan 8.150 nan 0.000 0.442 223 I N 0.158 120.460 120.570 -0.446 0.000 2.179 223 I HA -0.185 3.973 4.170 -0.021 0.000 0.242 223 I C 2.556 178.543 176.117 -0.216 0.000 1.088 223 I CA 2.018 63.121 61.300 -0.328 0.000 1.357 223 I CB -1.816 35.938 38.000 -0.410 0.000 1.051 223 I HN 0.258 nan 8.210 nan 0.000 0.409 224 T N 0.337 114.808 114.554 -0.138 0.000 2.665 224 T HA -0.262 4.075 4.350 -0.021 0.000 0.268 224 T C 1.844 176.514 174.700 -0.050 0.000 1.035 224 T CA 1.897 63.983 62.100 -0.025 0.000 1.151 224 T CB -0.243 68.646 68.868 0.035 0.000 0.862 224 T HN 0.426 nan 8.240 nan 0.000 0.438 225 E N -0.393 119.754 120.200 -0.089 0.000 2.051 225 E HA -0.190 4.147 4.350 -0.021 0.000 0.192 225 E C 2.072 178.629 176.600 -0.071 0.000 0.991 225 E CA 1.066 57.429 56.400 -0.061 0.000 0.799 225 E CB -0.270 29.400 29.700 -0.051 0.000 0.748 225 E HN 0.648 nan 8.360 nan 0.000 0.449 226 Y N 1.150 121.319 120.300 -0.218 0.000 2.165 226 Y HA -0.207 4.330 4.550 -0.022 0.000 0.286 226 Y C 2.003 177.733 175.900 -0.284 0.000 1.155 226 Y CA 1.870 59.828 58.100 -0.236 0.000 1.164 226 Y CB -0.187 38.125 38.460 -0.247 0.000 0.978 226 Y HN 0.051 nan 8.280 nan 0.000 0.513 227 I N 0.066 120.496 120.570 -0.233 0.000 2.163 227 I HA -0.365 3.792 4.170 -0.021 0.000 0.243 227 I C 2.496 178.403 176.117 -0.351 0.000 1.085 227 I CA 1.921 62.996 61.300 -0.376 0.000 1.347 227 I CB -0.468 37.435 38.000 -0.163 0.000 1.044 227 I HN 0.280 nan 8.210 nan 0.000 0.408 228 Q N 1.392 121.108 119.800 -0.140 0.000 2.135 228 Q HA -0.240 4.087 4.340 -0.021 0.000 0.204 228 Q C 2.207 178.183 176.000 -0.040 0.000 0.981 228 Q CA 1.866 57.687 55.803 0.030 0.000 0.856 228 Q CB -0.158 28.626 28.738 0.078 0.000 0.902 228 Q HN 0.517 nan 8.270 nan 0.000 0.425 229 R N -0.952 119.422 120.500 -0.211 0.000 2.148 229 R HA -0.024 4.303 4.340 -0.021 0.000 0.223 229 R C 1.537 177.599 176.300 -0.398 0.000 1.088 229 R CA 0.955 56.909 56.100 -0.243 0.000 0.985 229 R CB -0.106 30.065 30.300 -0.214 0.000 0.880 229 R HN -0.042 nan 8.270 nan 0.000 0.451 230 K N 1.630 121.642 120.400 -0.646 0.000 2.057 230 K HA -0.035 4.272 4.320 -0.021 0.000 0.206 230 K C 1.795 178.117 176.600 -0.463 0.000 1.050 230 K CA 1.577 57.422 56.287 -0.738 0.000 0.935 230 K CB -0.069 31.771 32.500 -1.099 0.000 0.715 230 K HN 0.354 nan 8.250 nan 0.000 0.439 231 K N -0.745 119.368 120.400 -0.480 0.000 2.211 231 K HA 0.084 4.391 4.320 -0.021 0.000 0.201 231 K C 0.108 176.294 176.600 -0.690 0.000 1.052 231 K CA 0.528 56.460 56.287 -0.591 0.000 0.973 231 K CB 0.202 32.152 32.500 -0.917 0.000 0.766 231 K HN 0.034 nan 8.250 nan 0.000 0.466 232 F N 2.313 122.193 119.950 -0.116 0.000 2.471 232 F HA 0.282 4.797 4.527 -0.021 0.000 0.318 232 F C -2.360 173.387 175.800 -0.089 0.000 1.308 232 F CA -2.780 55.173 58.000 -0.079 0.000 1.162 232 F CB 0.328 39.287 39.000 -0.068 0.000 1.383 232 F HN -0.205 nan 8.300 nan 0.000 0.552 233 P HA -0.030 nan 4.420 nan 0.000 0.266 233 P C -1.810 175.498 177.300 0.014 0.000 1.193 233 P CA -0.964 62.122 63.100 -0.023 0.000 0.770 233 P CB 0.285 31.973 31.700 -0.020 0.000 0.836 234 P HA -0.091 nan 4.420 nan 0.000 0.251 234 P C -0.282 177.023 177.300 0.009 0.000 1.251 234 P CA 0.788 63.891 63.100 0.005 0.000 0.763 234 P CB -0.160 31.536 31.700 -0.007 0.000 1.067 235 D N 1.174 121.583 120.400 0.014 0.000 10.353 235 D HA -0.144 4.483 4.640 -0.021 0.000 0.299 235 D C 0.390 176.698 176.300 0.014 0.000 2.968 235 D CA 1.244 55.255 54.000 0.018 0.000 2.730 235 D CB -0.855 39.959 40.800 0.022 0.000 1.136 235 D HN 0.360 nan 8.370 nan 0.000 0.868 236 N N -0.603 118.106 118.700 0.016 0.000 2.993 236 N HA -0.175 4.552 4.740 -0.021 0.000 0.207 236 N C -0.892 174.629 175.510 0.020 0.000 0.916 236 N CA 1.173 54.233 53.050 0.017 0.000 1.033 236 N CB -1.518 36.977 38.487 0.014 0.000 1.028 236 N HN 0.263 nan 8.380 nan 0.000 0.565 237 S N 0.346 116.058 115.700 0.020 0.000 2.523 237 S HA 0.738 5.195 4.470 -0.021 0.000 0.275 237 S C 0.662 175.284 174.600 0.037 0.000 1.281 237 S CA -0.008 58.210 58.200 0.030 0.000 1.050 237 S CB 0.933 64.147 63.200 0.022 0.000 0.937 237 S HN 0.690 nan 8.310 nan 0.000 0.492 238 A N 5.777 128.626 122.820 0.049 0.000 2.511 238 A HA 0.440 4.747 4.320 -0.021 0.000 0.242 238 A C -2.247 175.394 177.584 0.094 0.000 1.069 238 A CA -0.980 51.090 52.037 0.055 0.000 0.763 238 A CB -0.533 18.498 19.000 0.051 0.000 1.001 238 A HN 0.523 nan 8.150 nan 0.000 0.498 239 P HA 0.182 nan 4.420 nan 0.000 0.272 239 P C -0.625 176.814 177.300 0.233 0.000 1.230 239 P CA -0.009 63.140 63.100 0.082 0.000 0.788 239 P CB 0.199 31.896 31.700 -0.006 0.000 0.949 240 Y N 0.293 120.601 120.300 0.012 0.000 2.326 240 Y HA 0.385 4.922 4.550 -0.021 0.000 0.333 240 Y C 1.610 177.597 175.900 0.145 0.000 1.240 240 Y CA -0.065 58.095 58.100 0.100 0.000 1.365 240 Y CB -0.132 38.422 38.460 0.157 0.000 1.289 240 Y HN 0.388 nan 8.280 nan 0.000 0.548 241 G N 0.588 109.517 108.800 0.214 0.000 2.503 241 G HA2 0.498 4.445 3.960 -0.021 0.000 0.257 241 G HA3 0.498 4.445 3.960 -0.021 0.000 0.257 241 G C -1.043 173.889 174.900 0.053 0.000 1.214 241 G CA -0.306 44.867 45.100 0.122 0.000 0.839 241 G HN 0.800 nan 8.290 nan 0.000 0.559 242 A N 1.795 124.551 122.820 -0.107 0.000 2.305 242 A HA 0.852 5.159 4.320 -0.021 0.000 0.322 242 A C 0.076 177.543 177.584 -0.195 0.000 1.187 242 A CA -0.684 51.089 52.037 -0.440 0.000 0.825 242 A CB 0.984 19.739 19.000 -0.408 0.000 1.164 242 A HN 0.546 nan 8.150 nan 0.000 0.498 243 R N 0.674 121.083 120.500 -0.152 0.000 2.604 243 R HA 0.463 4.790 4.340 -0.021 0.000 0.281 243 R C -2.288 174.097 176.300 0.141 0.000 1.020 243 R CA -0.488 55.608 56.100 -0.005 0.000 0.899 243 R CB 1.733 32.041 30.300 0.013 0.000 1.205 243 R HN 0.785 nan 8.270 nan 0.000 0.450 244 Y N 1.443 121.738 120.300 -0.009 0.000 2.287 244 Y HA 0.151 4.689 4.550 -0.020 0.000 0.321 244 Y C 0.248 176.183 175.900 0.057 0.000 1.173 244 Y CA -0.413 57.722 58.100 0.059 0.000 1.124 244 Y CB 1.215 39.706 38.460 0.052 0.000 1.201 244 Y HN 0.326 nan 8.280 nan 0.000 0.421 245 V N 3.700 123.525 119.914 -0.148 0.000 2.488 245 V HA 0.085 4.192 4.120 -0.021 0.000 0.246 245 V C 1.605 177.608 176.094 -0.152 0.000 1.046 245 V CA 2.001 64.235 62.300 -0.111 0.000 1.053 245 V CB -0.512 31.249 31.823 -0.103 0.000 0.679 245 V HN 1.291 nan 8.190 nan 0.000 0.458 246 G N 0.651 109.215 108.800 -0.393 0.000 2.134 246 G HA2 -0.203 3.745 3.960 -0.021 0.000 0.209 246 G HA3 -0.203 3.745 3.960 -0.021 0.000 0.209 246 G C 0.315 175.151 174.900 -0.106 0.000 0.993 246 G CA 0.342 45.293 45.100 -0.248 0.000 0.669 246 G HN 0.995 nan 8.290 nan 0.000 0.519 247 S N -0.455 115.155 115.700 -0.150 0.000 2.707 247 S HA 0.624 5.081 4.470 -0.021 0.000 0.303 247 S C 1.304 175.809 174.600 -0.159 0.000 1.132 247 S CA 0.440 58.587 58.200 -0.088 0.000 1.046 247 S CB 1.413 64.579 63.200 -0.057 0.000 1.004 247 S HN 0.516 nan 8.310 nan 0.000 0.483 248 M N 4.171 123.694 119.600 -0.128 0.000 2.108 248 M HA -0.104 4.363 4.480 -0.021 0.000 0.257 248 M C 1.322 177.384 176.300 -0.396 0.000 1.071 248 M CA 2.152 57.288 55.300 -0.272 0.000 1.093 248 M CB -0.384 32.130 32.600 -0.143 0.000 1.345 248 M HN 0.713 nan 8.290 nan 0.000 0.403 249 V N 0.340 120.068 119.914 -0.309 0.000 2.307 249 V HA -0.252 3.856 4.120 -0.021 0.000 0.245 249 V C 2.589 178.469 176.094 -0.357 0.000 1.045 249 V CA 1.962 64.004 62.300 -0.430 0.000 1.024 249 V CB -1.126 30.500 31.823 -0.328 0.000 0.651 249 V HN 0.650 nan 8.190 nan 0.000 0.449 250 A N -0.448 122.240 122.820 -0.220 0.000 1.902 250 A HA -0.244 4.063 4.320 -0.021 0.000 0.217 250 A C 2.031 179.519 177.584 -0.161 0.000 1.181 250 A CA 1.982 53.936 52.037 -0.139 0.000 0.623 250 A CB -0.576 18.368 19.000 -0.093 0.000 0.818 250 A HN 0.567 nan 8.150 nan 0.000 0.443 251 D N -0.274 119.965 120.400 -0.267 0.000 2.117 251 D HA -0.082 4.545 4.640 -0.021 0.000 0.198 251 D C 2.107 178.209 176.300 -0.330 0.000 0.982 251 D CA 1.460 55.293 54.000 -0.279 0.000 0.828 251 D CB -0.252 40.332 40.800 -0.361 0.000 0.967 251 D HN 0.237 nan 8.370 nan 0.000 0.464 252 V N 0.714 120.334 119.914 -0.490 0.000 2.427 252 V HA -0.236 3.871 4.120 -0.021 0.000 0.248 252 V C 2.319 178.313 176.094 -0.167 0.000 1.051 252 V CA 1.611 63.693 62.300 -0.363 0.000 1.048 252 V CB -0.609 30.959 31.823 -0.425 0.000 0.666 252 V HN 0.209 nan 8.190 nan 0.000 0.456 253 H N 0.304 119.232 119.070 -0.237 0.000 2.389 253 H HA -0.099 4.446 4.556 -0.019 0.000 0.299 253 H C 2.473 177.803 175.328 0.003 0.000 1.081 253 H CA 1.906 57.931 56.048 -0.039 0.000 1.345 253 H CB -0.049 29.711 29.762 -0.003 0.000 1.393 253 H HN 0.178 nan 8.280 nan 0.000 0.520 254 R N -0.521 119.970 120.500 -0.016 0.000 2.081 254 R HA -0.113 4.214 4.340 -0.021 0.000 0.235 254 R C 1.735 178.039 176.300 0.007 0.000 1.131 254 R CA 1.832 57.926 56.100 -0.010 0.000 0.960 254 R CB -0.219 30.085 30.300 0.007 0.000 0.856 254 R HN 0.375 nan 8.270 nan 0.000 0.436 255 T N 1.804 116.357 114.554 -0.000 0.000 2.777 255 T HA -0.152 4.185 4.350 -0.021 0.000 0.266 255 T C 1.695 176.396 174.700 0.003 0.000 1.040 255 T CA 1.200 63.325 62.100 0.042 0.000 1.141 255 T CB -0.224 68.685 68.868 0.068 0.000 0.868 255 T HN 0.173 nan 8.240 nan 0.000 0.444 256 L N 1.979 123.168 121.223 -0.057 0.000 2.017 256 L HA -0.015 4.312 4.340 -0.021 0.000 0.208 256 L C 2.497 179.306 176.870 -0.102 0.000 1.073 256 L CA 1.662 56.454 54.840 -0.080 0.000 0.745 256 L CB -0.665 41.338 42.059 -0.094 0.000 0.894 256 L HN 0.239 nan 8.230 nan 0.000 0.432 257 V N -2.696 117.129 119.914 -0.150 0.000 3.052 257 V HA -0.088 4.019 4.120 -0.021 0.000 0.254 257 V C 1.767 177.893 176.094 0.053 0.000 1.100 257 V CA 1.254 63.504 62.300 -0.083 0.000 1.112 257 V CB -0.492 31.256 31.823 -0.126 0.000 0.738 257 V HN 0.600 nan 8.190 nan 0.000 0.469 258 Y N 1.240 121.493 120.300 -0.079 0.000 2.471 258 Y HA 0.597 5.134 4.550 -0.021 0.000 0.249 258 Y C 1.017 176.889 175.900 -0.046 0.000 1.116 258 Y CA 0.195 58.262 58.100 -0.054 0.000 1.240 258 Y CB 0.650 39.083 38.460 -0.045 0.000 1.251 258 Y HN 0.583 nan 8.280 nan 0.000 0.527 259 G N 0.587 109.382 108.800 -0.008 0.000 2.795 259 G HA2 0.331 4.278 3.960 -0.021 0.000 0.664 259 G HA3 0.331 4.278 3.960 -0.021 0.000 0.664 259 G C 0.169 175.086 174.900 0.027 0.000 1.381 259 G CA -0.263 44.815 45.100 -0.037 0.000 0.853 259 G HN 1.406 nan 8.290 nan 0.000 0.545 260 G N -1.163 107.666 108.800 0.049 0.000 2.337 260 G HA2 0.458 4.405 3.960 -0.021 0.000 0.197 260 G HA3 0.458 4.405 3.960 -0.021 0.000 0.197 260 G C -0.486 174.532 174.900 0.197 0.000 1.238 260 G CA 0.224 45.403 45.100 0.130 0.000 1.119 260 G HN 2.338 nan 8.290 nan 0.000 0.514 261 I N -0.724 120.013 120.570 0.278 0.000 2.769 261 I HA 0.830 4.988 4.170 -0.021 0.000 0.298 261 I C -1.502 174.807 176.117 0.320 0.000 1.128 261 I CA -1.386 60.073 61.300 0.266 0.000 1.031 261 I CB 1.975 40.130 38.000 0.259 0.000 1.235 261 I HN 0.867 nan 8.210 nan 0.000 0.423 262 F N 7.702 127.731 119.950 0.132 0.000 2.507 262 F HA 0.733 5.248 4.527 -0.020 0.000 0.325 262 F C -1.501 174.377 175.800 0.129 0.000 1.116 262 F CA -0.636 57.451 58.000 0.145 0.000 0.930 262 F CB 1.726 40.798 39.000 0.120 0.000 1.146 262 F HN 0.287 nan 8.300 nan 0.000 0.447 263 M N 6.818 126.010 119.600 -0.680 0.000 2.263 263 M HA 0.306 4.773 4.480 -0.021 0.000 0.295 263 M C -1.939 173.971 176.300 -0.649 0.000 1.028 263 M CA -0.669 54.313 55.300 -0.529 0.000 0.921 263 M CB 2.267 34.694 32.600 -0.288 0.000 1.601 263 M HN 0.610 nan 8.290 nan 0.000 0.440 264 Y N 5.018 125.078 120.300 -0.399 0.000 2.592 264 Y HA 0.435 4.972 4.550 -0.022 0.000 0.354 264 Y C -2.670 173.187 175.900 -0.071 0.000 1.063 264 Y CA -2.149 55.859 58.100 -0.154 0.000 1.205 264 Y CB 0.898 39.351 38.460 -0.011 0.000 1.106 264 Y HN 0.347 nan 8.280 nan 0.000 0.649 265 P HA 0.385 nan 4.420 nan 0.000 0.282 265 P C -0.538 176.871 177.300 0.181 0.000 1.287 265 P CA -0.429 62.735 63.100 0.106 0.000 0.792 265 P CB 1.381 33.095 31.700 0.022 0.000 1.163 266 A N 1.116 124.007 122.820 0.119 0.000 2.445 266 A HA 0.283 4.590 4.320 -0.021 0.000 0.242 266 A C 0.725 178.379 177.584 0.116 0.000 1.075 266 A CA -0.129 51.968 52.037 0.100 0.000 0.777 266 A CB -0.618 18.422 19.000 0.067 0.000 1.013 266 A HN 0.821 nan 8.150 nan 0.000 0.493 267 N N 0.493 119.234 118.700 0.068 0.000 3.566 267 N HA 0.247 4.974 4.740 -0.021 0.000 0.354 267 N C 0.549 176.067 175.510 0.013 0.000 1.632 267 N CA 0.001 53.074 53.050 0.038 0.000 0.690 267 N CB 0.523 38.972 38.487 -0.063 0.000 2.273 267 N HN 0.488 nan 8.380 nan 0.000 0.643 268 K N 0.349 120.745 120.400 -0.008 0.000 2.128 268 K HA 0.019 4.326 4.320 -0.021 0.000 0.202 268 K C 2.047 178.645 176.600 -0.004 0.000 1.050 268 K CA 1.236 57.525 56.287 0.003 0.000 0.966 268 K CB -0.209 32.296 32.500 0.009 0.000 0.759 268 K HN 0.371 nan 8.250 nan 0.000 0.454 269 K N 1.189 121.576 120.400 -0.021 0.000 2.052 269 K HA -0.136 4.171 4.320 -0.021 0.000 0.215 269 K C 0.187 176.780 176.600 -0.012 0.000 1.053 269 K CA 2.053 58.331 56.287 -0.015 0.000 0.934 269 K CB -0.468 32.001 32.500 -0.052 0.000 0.717 269 K HN 0.153 nan 8.250 nan 0.000 0.450 270 S N -0.375 115.313 115.700 -0.020 0.000 2.750 270 S HA 0.381 4.838 4.470 -0.021 0.000 0.276 270 S C -2.573 172.029 174.600 0.003 0.000 1.165 270 S CA -1.377 56.817 58.200 -0.010 0.000 1.047 270 S CB 1.812 65.001 63.200 -0.019 0.000 1.056 270 S HN 0.211 nan 8.310 nan 0.000 0.481 271 P HA 0.164 nan 4.420 nan 0.000 0.245 271 P C 0.251 177.558 177.300 0.012 0.000 1.212 271 P CA 0.232 63.342 63.100 0.017 0.000 0.774 271 P CB 0.133 31.842 31.700 0.016 0.000 0.999 272 K N -0.230 120.171 120.400 0.002 0.000 2.413 272 K HA 0.338 4.645 4.320 -0.021 0.000 0.204 272 K C 0.995 177.587 176.600 -0.014 0.000 1.041 272 K CA 0.334 56.616 56.287 -0.008 0.000 1.082 272 K CB 1.080 33.571 32.500 -0.015 0.000 0.871 272 K HN 0.192 nan 8.250 nan 0.000 0.535 273 G N 1.884 110.684 108.800 -0.000 0.000 2.685 273 G HA2 -0.265 3.682 3.960 -0.021 0.000 0.387 273 G HA3 -0.265 3.682 3.960 -0.021 0.000 0.387 273 G C 0.100 174.941 174.900 -0.097 0.000 1.324 273 G CA 0.006 45.103 45.100 -0.005 0.000 0.878 273 G HN 0.136 nan 8.290 nan 0.000 0.527 274 K N -0.981 119.251 120.400 -0.279 0.000 2.286 274 K HA 0.296 4.603 4.320 -0.021 0.000 0.203 274 K C 1.422 177.848 176.600 -0.289 0.000 1.078 274 K CA -0.109 55.967 56.287 -0.351 0.000 0.957 274 K CB -0.101 32.012 32.500 -0.646 0.000 1.018 274 K HN 0.523 nan 8.250 nan 0.000 0.484 275 L N 3.670 124.677 121.223 -0.361 0.000 2.506 275 L HA 0.033 4.360 4.340 -0.021 0.000 0.281 275 L C 0.305 177.093 176.870 -0.137 0.000 1.228 275 L CA -0.017 54.710 54.840 -0.188 0.000 0.850 275 L CB 0.066 42.060 42.059 -0.109 0.000 1.110 275 L HN 0.201 nan 8.230 nan 0.000 0.496 276 R N 2.188 122.601 120.500 -0.146 0.000 2.297 276 R HA 0.148 4.475 4.340 -0.021 0.000 0.308 276 R C 0.740 176.848 176.300 -0.321 0.000 1.029 276 R CA -0.752 55.183 56.100 -0.274 0.000 0.929 276 R CB 1.265 31.242 30.300 -0.539 0.000 1.046 276 R HN 0.481 nan 8.270 nan 0.000 0.461 277 L N 3.811 124.872 121.223 -0.269 0.000 1.970 277 L HA -0.170 4.157 4.340 -0.021 0.000 0.212 277 L C 1.874 178.607 176.870 -0.228 0.000 1.071 277 L CA 1.916 56.639 54.840 -0.194 0.000 0.751 277 L CB -0.505 41.473 42.059 -0.135 0.000 0.889 277 L HN 0.607 nan 8.230 nan 0.000 0.432 278 L N -1.155 119.854 121.223 -0.356 0.000 2.083 278 L HA -0.185 4.142 4.340 -0.021 0.000 0.209 278 L C 1.643 178.458 176.870 -0.091 0.000 1.083 278 L CA 1.680 56.401 54.840 -0.200 0.000 0.752 278 L CB -0.679 41.303 42.059 -0.127 0.000 0.899 278 L HN 0.596 nan 8.230 nan 0.000 0.433 279 Y N -3.753 116.562 120.300 0.026 0.000 2.717 279 Y HA 0.404 4.941 4.550 -0.021 0.000 0.250 279 Y C 1.293 177.221 175.900 0.046 0.000 1.149 279 Y CA -0.800 57.327 58.100 0.045 0.000 1.211 279 Y CB -0.456 38.018 38.460 0.024 0.000 1.289 279 Y HN -0.003 nan 8.280 nan 0.000 0.552 280 E N -0.161 120.036 120.200 -0.005 0.000 2.756 280 E HA 0.078 4.415 4.350 -0.021 0.000 0.192 280 E C 1.339 177.942 176.600 0.005 0.000 1.022 280 E CA 0.858 57.281 56.400 0.038 0.000 1.224 280 E CB -0.222 29.501 29.700 0.038 0.000 1.252 280 E HN 0.307 nan 8.360 nan 0.000 0.494 281 C N 1.482 120.762 119.300 -0.033 0.000 2.453 281 C HA -0.034 4.414 4.460 -0.021 0.000 0.277 281 C C 2.424 177.430 174.990 0.028 0.000 1.262 281 C CA 0.869 59.891 59.018 0.007 0.000 1.718 281 C CB -1.261 26.476 27.740 -0.005 0.000 2.031 281 C HN 0.450 nan 8.230 nan 0.000 0.480 282 N N 1.284 119.997 118.700 0.020 0.000 2.043 282 N HA -0.124 4.603 4.740 -0.021 0.000 0.193 282 N C -1.003 174.550 175.510 0.071 0.000 1.037 282 N CA 1.497 54.582 53.050 0.058 0.000 0.851 282 N CB -0.799 37.734 38.487 0.077 0.000 1.027 282 N HN 0.423 nan 8.380 nan 0.000 0.422 283 P HA -0.140 nan 4.420 nan 0.000 0.215 283 P C 1.183 178.529 177.300 0.076 0.000 1.157 283 P CA 1.263 64.368 63.100 0.009 0.000 0.868 283 P CB 0.083 31.765 31.700 -0.030 0.000 0.788 284 M N -1.044 118.597 119.600 0.069 0.000 2.159 284 M HA -0.060 4.407 4.480 -0.021 0.000 0.263 284 M C 2.107 178.460 176.300 0.089 0.000 1.063 284 M CA 1.760 57.105 55.300 0.076 0.000 1.110 284 M CB -2.054 30.557 32.600 0.018 0.000 1.374 284 M HN -0.099 nan 8.290 nan 0.000 0.411 285 A N -1.092 121.784 122.820 0.093 0.000 1.929 285 A HA -0.187 4.121 4.320 -0.021 0.000 0.216 285 A C 2.168 179.816 177.584 0.107 0.000 1.176 285 A CA 1.100 53.190 52.037 0.088 0.000 0.628 285 A CB -0.996 18.052 19.000 0.081 0.000 0.816 285 A HN 0.483 nan 8.150 nan 0.000 0.444 286 Y N 0.510 120.810 120.300 -0.001 0.000 2.200 286 Y HA -0.146 4.391 4.550 -0.022 0.000 0.290 286 Y C 2.321 178.213 175.900 -0.013 0.000 1.137 286 Y CA 1.828 59.920 58.100 -0.014 0.000 1.163 286 Y CB -0.208 38.227 38.460 -0.041 0.000 0.988 286 Y HN 0.065 nan 8.280 nan 0.000 0.518 287 V N 0.223 120.218 119.914 0.134 0.000 2.287 287 V HA -0.387 3.720 4.120 -0.021 0.000 0.248 287 V C 2.462 178.542 176.094 -0.024 0.000 1.053 287 V CA 2.077 64.400 62.300 0.040 0.000 1.027 287 V CB -0.663 31.228 31.823 0.113 0.000 0.646 287 V HN 0.448 nan 8.190 nan 0.000 0.447 288 M N -0.641 118.965 119.600 0.011 0.000 2.080 288 M HA -0.179 4.288 4.480 -0.021 0.000 0.260 288 M C 2.231 178.505 176.300 -0.044 0.000 1.068 288 M CA 1.748 57.047 55.300 -0.002 0.000 1.109 288 M CB -1.061 31.555 32.600 0.026 0.000 1.342 288 M HN 0.458 nan 8.290 nan 0.000 0.405 289 E N -0.343 119.812 120.200 -0.076 0.000 2.072 289 E HA -0.164 4.173 4.350 -0.021 0.000 0.191 289 E C 1.927 178.434 176.600 -0.154 0.000 0.985 289 E CA 0.785 57.123 56.400 -0.103 0.000 0.801 289 E CB 0.061 29.701 29.700 -0.100 0.000 0.750 289 E HN 0.356 nan 8.360 nan 0.000 0.452 290 K N 0.118 120.369 120.400 -0.248 0.000 2.283 290 K HA -0.027 4.280 4.320 -0.021 0.000 0.202 290 K C 1.685 178.212 176.600 -0.122 0.000 1.048 290 K CA 0.662 56.810 56.287 -0.231 0.000 0.948 290 K CB 0.093 32.384 32.500 -0.349 0.000 0.742 290 K HN 0.030 nan 8.250 nan 0.000 0.458 291 A N 0.258 123.024 122.820 -0.090 0.000 2.251 291 A HA 0.252 4.559 4.320 -0.021 0.000 0.209 291 A C 1.320 178.875 177.584 -0.049 0.000 1.187 291 A CA 0.936 52.938 52.037 -0.059 0.000 0.823 291 A CB -0.106 18.868 19.000 -0.043 0.000 0.846 291 A HN 0.354 nan 8.150 nan 0.000 0.486 292 G N -2.255 106.514 108.800 -0.053 0.000 2.144 292 G HA2 0.020 3.968 3.960 -0.021 0.000 0.218 292 G HA3 0.020 3.968 3.960 -0.021 0.000 0.218 292 G C 0.624 175.509 174.900 -0.025 0.000 0.988 292 G CA 0.240 45.317 45.100 -0.038 0.000 0.659 292 G HN 1.306 nan 8.290 nan 0.000 0.522 293 G N -1.070 107.716 108.800 -0.023 0.000 2.642 293 G HA2 0.840 4.787 3.960 -0.021 0.000 0.291 293 G HA3 0.840 4.787 3.960 -0.021 0.000 0.291 293 G C -0.180 174.718 174.900 -0.003 0.000 1.345 293 G CA -0.938 44.159 45.100 -0.005 0.000 1.043 293 G HN 0.673 nan 8.290 nan 0.000 0.528 294 L N -1.094 120.136 121.223 0.011 0.000 2.283 294 L HA 0.832 5.159 4.340 -0.021 0.000 0.259 294 L C -0.165 176.719 176.870 0.023 0.000 1.027 294 L CA -1.154 53.692 54.840 0.010 0.000 0.828 294 L CB 2.419 44.482 42.059 0.007 0.000 1.380 294 L HN 0.693 nan 8.230 nan 0.000 0.425 295 A N 0.428 123.259 122.820 0.019 0.000 2.500 295 A HA 0.656 4.963 4.320 -0.021 0.000 0.288 295 A C -0.850 176.738 177.584 0.008 0.000 1.045 295 A CA -0.311 51.744 52.037 0.029 0.000 0.830 295 A CB 1.748 20.775 19.000 0.046 0.000 1.337 295 A HN 0.592 nan 8.150 nan 0.000 0.400 296 T N -0.147 114.401 114.554 -0.010 0.000 2.864 296 T HA 0.596 4.933 4.350 -0.021 0.000 0.299 296 T C 1.094 175.751 174.700 -0.072 0.000 1.166 296 T CA 0.575 62.648 62.100 -0.045 0.000 1.007 296 T CB 1.482 70.309 68.868 -0.068 0.000 1.219 296 T HN 1.418 nan 8.240 nan 0.000 0.506 297 T N -0.717 113.772 114.554 -0.108 0.000 3.100 297 T HA 0.421 4.758 4.350 -0.021 0.000 0.253 297 T C 1.585 176.111 174.700 -0.290 0.000 1.118 297 T CA 1.215 63.231 62.100 -0.139 0.000 1.058 297 T CB -0.143 68.652 68.868 -0.122 0.000 0.953 297 T HN 1.619 nan 8.240 nan 0.000 0.515 298 G N 1.233 109.804 108.800 -0.382 0.000 2.391 298 G HA2 -0.202 3.745 3.960 -0.021 0.000 0.204 298 G HA3 -0.202 3.745 3.960 -0.021 0.000 0.204 298 G C 0.844 175.374 174.900 -0.616 0.000 1.012 298 G CA 0.168 44.755 45.100 -0.855 0.000 0.651 298 G HN 0.497 nan 8.290 nan 0.000 0.494 299 K N 0.731 120.918 120.400 -0.355 0.000 2.435 299 K HA 0.347 4.654 4.320 -0.021 0.000 0.199 299 K C 0.578 177.111 176.600 -0.112 0.000 1.153 299 K CA 0.920 57.091 56.287 -0.194 0.000 0.974 299 K CB 0.767 33.176 32.500 -0.151 0.000 0.997 299 K HN 0.698 nan 8.250 nan 0.000 0.547 300 E N -0.547 119.592 120.200 -0.102 0.000 2.407 300 E HA 0.512 4.850 4.350 -0.021 0.000 0.279 300 E C -1.360 175.211 176.600 -0.049 0.000 1.012 300 E CA -1.202 55.162 56.400 -0.060 0.000 0.800 300 E CB 1.210 30.884 29.700 -0.043 0.000 1.276 300 E HN -0.074 nan 8.360 nan 0.000 0.452 301 A N 1.780 124.584 122.820 -0.027 0.000 2.524 301 A HA 0.200 4.507 4.320 -0.021 0.000 0.250 301 A C 1.267 178.848 177.584 -0.005 0.000 1.078 301 A CA -0.141 51.889 52.037 -0.013 0.000 0.761 301 A CB 0.200 19.199 19.000 -0.001 0.000 1.012 301 A HN 0.512 nan 8.150 nan 0.000 0.500 302 V N 3.743 123.657 119.914 -0.000 0.000 2.317 302 V HA -0.312 3.795 4.120 -0.021 0.000 0.251 302 V C 2.383 178.493 176.094 0.026 0.000 1.065 302 V CA 2.499 64.805 62.300 0.009 0.000 1.049 302 V CB -0.911 30.924 31.823 0.020 0.000 0.651 302 V HN 0.860 nan 8.190 nan 0.000 0.450 303 L N -0.150 121.100 121.223 0.045 0.000 2.353 303 L HA -0.146 4.181 4.340 -0.021 0.000 0.220 303 L C 1.712 178.618 176.870 0.059 0.000 1.133 303 L CA 1.136 56.019 54.840 0.072 0.000 0.798 303 L CB -0.549 41.569 42.059 0.098 0.000 0.922 303 L HN 0.406 nan 8.230 nan 0.000 0.445 304 D N -0.117 120.304 120.400 0.034 0.000 2.349 304 D HA 0.190 4.818 4.640 -0.021 0.000 0.214 304 D C 0.823 177.130 176.300 0.012 0.000 1.063 304 D CA 0.167 54.182 54.000 0.025 0.000 0.847 304 D CB 0.429 41.239 40.800 0.017 0.000 0.933 304 D HN 0.263 nan 8.370 nan 0.000 0.513 305 I N 1.424 121.998 120.570 0.006 0.000 2.648 305 I HA -0.038 4.120 4.170 -0.021 0.000 0.284 305 I C 0.283 176.394 176.117 -0.010 0.000 1.153 305 I CA -0.141 61.155 61.300 -0.008 0.000 1.426 305 I CB 1.088 39.078 38.000 -0.017 0.000 1.381 305 I HN -0.346 nan 8.210 nan 0.000 0.571 306 V N 8.322 128.224 119.914 -0.019 0.000 2.333 306 V HA 0.241 4.348 4.120 -0.021 0.000 0.274 306 V C -1.758 174.311 176.094 -0.041 0.000 1.028 306 V CA -1.563 60.719 62.300 -0.029 0.000 0.851 306 V CB 0.718 32.526 31.823 -0.026 0.000 1.000 306 V HN 0.639 nan 8.190 nan 0.000 0.456 307 P HA 0.175 nan 4.420 nan 0.000 0.269 307 P C 0.522 177.787 177.300 -0.058 0.000 1.215 307 P CA -0.009 63.053 63.100 -0.064 0.000 0.780 307 P CB 0.928 32.575 31.700 -0.089 0.000 0.898 308 T N -3.260 111.264 114.554 -0.050 0.000 2.959 308 T HA 0.184 4.521 4.350 -0.021 0.000 0.254 308 T C 0.055 174.731 174.700 -0.040 0.000 1.003 308 T CA 0.047 62.123 62.100 -0.040 0.000 0.950 308 T CB 0.009 68.860 68.868 -0.028 0.000 1.090 308 T HN 0.474 nan 8.240 nan 0.000 0.503 309 D N 0.651 121.022 120.400 -0.048 0.000 2.857 309 D HA 0.341 4.968 4.640 -0.021 0.000 0.227 309 D C 1.007 177.252 176.300 -0.090 0.000 1.192 309 D CA -0.997 52.978 54.000 -0.042 0.000 0.857 309 D CB 1.469 42.267 40.800 -0.004 0.000 1.645 309 D HN 0.185 nan 8.370 nan 0.000 0.482 310 I N 0.265 120.745 120.570 -0.150 0.000 2.830 310 I HA 0.023 4.180 4.170 -0.021 0.000 0.263 310 I C 0.465 176.335 176.117 -0.412 0.000 1.230 310 I CA 0.746 61.879 61.300 -0.278 0.000 1.480 310 I CB -0.134 37.671 38.000 -0.325 0.000 1.095 310 I HN 0.300 nan 8.210 nan 0.000 0.455 311 H N 1.821 120.904 119.070 0.022 0.000 2.505 311 H HA 0.260 4.802 4.556 -0.022 0.000 0.286 311 H C 0.460 175.759 175.328 -0.049 0.000 1.072 311 H CA -0.268 55.795 56.048 0.025 0.000 1.141 311 H CB -0.050 29.745 29.762 0.055 0.000 1.550 311 H HN 0.576 nan 8.280 nan 0.000 0.547 312 Q N 1.357 121.136 119.800 -0.034 0.000 2.432 312 Q HA 0.113 4.440 4.340 -0.021 0.000 0.264 312 Q C -0.382 175.569 176.000 -0.081 0.000 1.035 312 Q CA -0.088 55.689 55.803 -0.043 0.000 0.908 312 Q CB 1.101 29.806 28.738 -0.055 0.000 1.280 312 Q HN 0.226 nan 8.270 nan 0.000 0.455 313 R N 0.703 121.167 120.500 -0.060 0.000 2.598 313 R HA 0.755 5.083 4.340 -0.021 0.000 0.279 313 R C -1.279 174.981 176.300 -0.066 0.000 0.984 313 R CA -0.269 55.787 56.100 -0.073 0.000 0.999 313 R CB 1.950 32.217 30.300 -0.055 0.000 1.114 313 R HN 0.749 nan 8.270 nan 0.000 0.493 314 A N 3.242 126.021 122.820 -0.068 0.000 2.486 314 A HA 0.594 4.901 4.320 -0.021 0.000 0.300 314 A C -2.706 174.861 177.584 -0.029 0.000 1.048 314 A CA -1.792 50.217 52.037 -0.046 0.000 0.696 314 A CB 1.717 20.691 19.000 -0.043 0.000 1.278 314 A HN 0.408 nan 8.150 nan 0.000 0.405 315 P HA 0.554 nan 4.420 nan 0.000 0.275 315 P C -0.716 176.595 177.300 0.018 0.000 1.228 315 P CA -0.001 63.110 63.100 0.018 0.000 0.786 315 P CB 0.834 32.533 31.700 -0.002 0.000 0.927 316 I N 2.178 122.785 120.570 0.061 0.000 2.722 316 I HA 0.505 4.662 4.170 -0.021 0.000 0.295 316 I C -1.557 174.588 176.117 0.046 0.000 1.161 316 I CA -1.098 60.238 61.300 0.060 0.000 1.032 316 I CB 1.555 39.622 38.000 0.111 0.000 1.244 316 I HN 0.164 nan 8.210 nan 0.000 0.421 317 I N 8.100 128.685 120.570 0.026 0.000 2.478 317 I HA 0.452 4.609 4.170 -0.021 0.000 0.287 317 I C -1.394 174.756 176.117 0.056 0.000 1.042 317 I CA -0.572 60.732 61.300 0.006 0.000 1.067 317 I CB 1.817 39.784 38.000 -0.055 0.000 1.233 317 I HN 0.404 nan 8.210 nan 0.000 0.431 318 L N 4.477 125.774 121.223 0.123 0.000 2.469 318 L HA 1.155 5.482 4.340 -0.021 0.000 0.256 318 L C -0.240 176.711 176.870 0.135 0.000 1.006 318 L CA -0.296 54.619 54.840 0.126 0.000 0.832 318 L CB 1.717 43.870 42.059 0.157 0.000 1.421 318 L HN 0.721 nan 8.230 nan 0.000 0.410 319 G N -0.483 108.374 108.800 0.094 0.000 2.320 319 G HA2 0.245 4.193 3.960 -0.021 0.000 0.274 319 G HA3 0.245 4.193 3.960 -0.021 0.000 0.274 319 G C -1.219 173.719 174.900 0.063 0.000 1.324 319 G CA -0.414 44.743 45.100 0.096 0.000 0.957 319 G HN 0.828 nan 8.290 nan 0.000 0.481 320 S N 2.458 118.197 115.700 0.065 0.000 2.558 320 S HA 0.320 4.777 4.470 -0.021 0.000 0.288 320 S C -0.926 173.702 174.600 0.048 0.000 1.318 320 S CA 0.233 58.459 58.200 0.044 0.000 1.056 320 S CB 1.485 64.713 63.200 0.046 0.000 0.853 320 S HN 0.499 nan 8.310 nan 0.000 0.505 321 P HA -0.093 nan 4.420 nan 0.000 0.218 321 P C 0.911 178.233 177.300 0.038 0.000 1.149 321 P CA 1.053 64.168 63.100 0.027 0.000 0.817 321 P CB 0.179 31.887 31.700 0.014 0.000 0.785 322 E N -0.095 120.134 120.200 0.048 0.000 2.072 322 E HA -0.155 4.182 4.350 -0.021 0.000 0.191 322 E C 1.726 178.383 176.600 0.095 0.000 0.985 322 E CA 1.036 57.474 56.400 0.064 0.000 0.801 322 E CB -0.368 29.370 29.700 0.064 0.000 0.750 322 E HN 0.313 nan 8.360 nan 0.000 0.452 323 D N 0.447 120.925 120.400 0.131 0.000 2.097 323 D HA -0.113 4.515 4.640 -0.021 0.000 0.197 323 D C 2.190 178.538 176.300 0.080 0.000 0.984 323 D CA 0.821 54.933 54.000 0.185 0.000 0.826 323 D CB -0.161 40.806 40.800 0.279 0.000 0.973 323 D HN 0.023 nan 8.370 nan 0.000 0.460 324 V N 1.343 121.283 119.914 0.044 0.000 2.287 324 V HA -0.237 3.871 4.120 -0.021 0.000 0.248 324 V C 2.612 178.694 176.094 -0.020 0.000 1.053 324 V CA 1.887 64.179 62.300 -0.014 0.000 1.027 324 V CB -0.824 31.002 31.823 0.005 0.000 0.646 324 V HN 0.211 nan 8.190 nan 0.000 0.447 325 T N -0.567 113.994 114.554 0.012 0.000 2.720 325 T HA -0.264 4.073 4.350 -0.021 0.000 0.268 325 T C 1.886 176.600 174.700 0.023 0.000 1.037 325 T CA 1.922 64.033 62.100 0.017 0.000 1.144 325 T CB -0.239 68.645 68.868 0.026 0.000 0.864 325 T HN 0.706 nan 8.240 nan 0.000 0.444 326 E N 0.372 120.597 120.200 0.043 0.000 2.085 326 E HA -0.175 4.162 4.350 -0.021 0.000 0.194 326 E C 2.153 178.772 176.600 0.032 0.000 0.994 326 E CA 1.050 57.490 56.400 0.066 0.000 0.801 326 E CB -0.230 29.553 29.700 0.138 0.000 0.743 326 E HN 0.315 nan 8.360 nan 0.000 0.453 327 L N 0.674 121.844 121.223 -0.089 0.000 2.141 327 L HA -0.057 4.270 4.340 -0.021 0.000 0.209 327 L C 2.083 178.950 176.870 -0.005 0.000 1.094 327 L CA 1.384 56.093 54.840 -0.217 0.000 0.763 327 L CB -0.311 41.390 42.059 -0.596 0.000 0.908 327 L HN 0.253 nan 8.230 nan 0.000 0.437 328 L N -0.887 120.358 121.223 0.037 0.000 2.156 328 L HA -0.138 4.190 4.340 -0.021 0.000 0.208 328 L C 2.345 179.277 176.870 0.104 0.000 1.095 328 L CA 0.996 55.899 54.840 0.105 0.000 0.770 328 L CB -0.202 41.876 42.059 0.031 0.000 0.914 328 L HN 0.335 nan 8.230 nan 0.000 0.439 329 E N -0.189 120.048 120.200 0.061 0.000 2.208 329 E HA -0.153 4.184 4.350 -0.021 0.000 0.193 329 E C 2.197 178.834 176.600 0.062 0.000 0.988 329 E CA 0.761 57.196 56.400 0.059 0.000 0.828 329 E CB 0.098 29.825 29.700 0.044 0.000 0.763 329 E HN 0.506 nan 8.360 nan 0.000 0.478 330 I N 0.118 120.705 120.570 0.028 0.000 2.252 330 I HA -0.268 3.889 4.170 -0.021 0.000 0.245 330 I C 1.841 177.924 176.117 -0.057 0.000 1.102 330 I CA 1.098 62.383 61.300 -0.025 0.000 1.385 330 I CB -0.257 37.657 38.000 -0.143 0.000 1.064 330 I HN 0.120 nan 8.210 nan 0.000 0.414 331 Y N 1.338 121.609 120.300 -0.048 0.000 2.128 331 Y HA -0.311 4.226 4.550 -0.022 0.000 0.284 331 Y C 2.814 178.735 175.900 0.035 0.000 1.154 331 Y CA 1.744 59.822 58.100 -0.036 0.000 1.149 331 Y CB -0.574 37.854 38.460 -0.054 0.000 0.976 331 Y HN 0.177 nan 8.280 nan 0.000 0.505 332 Q N 0.065 119.973 119.800 0.180 0.000 2.061 332 Q HA -0.279 4.048 4.340 -0.021 0.000 0.204 332 Q C 2.292 178.357 176.000 0.109 0.000 0.984 332 Q CA 2.151 58.026 55.803 0.120 0.000 0.846 332 Q CB -0.256 28.530 28.738 0.081 0.000 0.902 332 Q HN 0.446 nan 8.270 nan 0.000 0.421 333 K N 0.052 120.520 120.400 0.113 0.000 2.032 333 K HA -0.246 4.061 4.320 -0.021 0.000 0.209 333 K C 1.645 178.293 176.600 0.080 0.000 1.048 333 K CA 1.890 58.231 56.287 0.090 0.000 0.927 333 K CB -0.211 32.348 32.500 0.099 0.000 0.712 333 K HN 0.236 nan 8.250 nan 0.000 0.441 334 H N 0.267 119.331 119.070 -0.010 0.000 2.518 334 H HA 0.150 4.693 4.556 -0.021 0.000 0.289 334 H C 0.751 176.089 175.328 0.016 0.000 1.051 334 H CA 0.723 56.764 56.048 -0.011 0.000 1.280 334 H CB -0.265 29.472 29.762 -0.042 0.000 1.380 334 H HN 0.427 nan 8.280 nan 0.000 0.566 335 A N 0.000 122.906 122.820 0.144 0.000 2.254 335 A HA 0.000 4.307 4.320 -0.021 0.000 0.244 335 A CA 0.000 52.097 52.037 0.100 0.000 0.836 335 A CB 0.000 19.059 19.000 0.098 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486