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 2ozv_1_A DATA FIRST_RESID 32 DATA SEQUENCE DAXLLASLVA DDRACRIADL GAGAGAAGXA VAARLEKAEV TLYERSQEXA DATA SEQUENCE EFARRSLELP DNAAFSARIE VLEADVTLRA KARVEAGLPD EHFHHVIXNP DATA SEQUENCE PYXXXXXXXX XXXXXXXXXX XXXGLFEDWI RTASAIXVSG GQLSLISRPQ DATA SEQUENCE SVAEIIAACG SRFGGLEITL IHPRPGEDAV RXLVTAIKGS RARLTFRAPL DATA SEQUENCE IXHETGSHAF TPFVDDLNNG RAAYARNV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.285 176.300 -0.026 0.000 2.045 32 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 32 D CB 0.000 40.803 40.800 0.006 0.000 0.688 36 L N 1.963 123.171 121.223 -0.025 0.000 2.012 36 L HA -0.059 4.279 4.340 -0.005 0.000 0.210 36 L C 2.527 179.389 176.870 -0.014 0.000 1.073 36 L CA 2.684 57.524 54.840 0.001 0.000 0.748 36 L CB -0.591 41.474 42.059 0.010 0.000 0.891 36 L HN 0.284 nan 8.230 nan 0.000 0.431 37 A N -0.994 121.802 122.820 -0.040 0.000 1.972 37 A HA -0.211 4.106 4.320 -0.005 0.000 0.219 37 A C 2.449 179.996 177.584 -0.061 0.000 1.169 37 A CA 1.914 53.914 52.037 -0.062 0.000 0.635 37 A CB -1.114 17.834 19.000 -0.085 0.000 0.810 37 A HN 0.700 nan 8.150 nan 0.000 0.446 38 S N -0.130 115.541 115.700 -0.048 0.000 2.474 38 S HA -0.003 4.464 4.470 -0.005 0.000 0.235 38 S C 1.641 176.257 174.600 0.028 0.000 0.997 38 S CA 1.070 59.253 58.200 -0.028 0.000 0.949 38 S CB -0.668 62.500 63.200 -0.053 0.000 0.766 38 S HN 0.485 nan 8.310 nan 0.000 0.517 39 L N 1.311 122.555 121.223 0.035 0.000 2.362 39 L HA 0.118 4.455 4.340 -0.005 0.000 0.219 39 L C 0.356 177.216 176.870 -0.016 0.000 1.134 39 L CA 0.199 55.064 54.840 0.042 0.000 0.807 39 L CB -0.434 41.657 42.059 0.055 0.000 0.927 39 L HN 0.216 nan 8.230 nan 0.000 0.447 40 V N 1.605 121.468 119.914 -0.085 0.000 2.313 40 V HA 0.231 4.348 4.120 -0.005 0.000 0.252 40 V C 0.712 176.715 176.094 -0.153 0.000 1.112 40 V CA -0.080 62.079 62.300 -0.234 0.000 0.984 40 V CB 0.336 31.934 31.823 -0.375 0.000 1.157 40 V HN 0.243 nan 8.190 nan 0.000 0.493 41 A N 3.793 126.572 122.820 -0.068 0.000 3.079 41 A HA 0.577 4.894 4.320 -0.005 0.000 0.315 41 A C -0.164 177.421 177.584 0.002 0.000 1.334 41 A CA -0.234 51.791 52.037 -0.020 0.000 1.048 41 A CB -0.117 18.882 19.000 -0.002 0.000 1.156 41 A HN 0.647 nan 8.150 nan 0.000 0.523 42 D N 1.116 121.501 120.400 -0.024 0.000 2.890 42 D HA 0.165 4.802 4.640 -0.005 0.000 0.233 42 D C -0.306 175.988 176.300 -0.010 0.000 1.306 42 D CA -0.317 53.694 54.000 0.019 0.000 0.929 42 D CB 1.597 42.461 40.800 0.106 0.000 1.512 42 D HN 0.374 nan 8.370 nan 0.000 0.568 43 D N 2.169 122.568 120.400 -0.002 0.000 2.271 43 D HA -0.015 4.622 4.640 -0.005 0.000 0.206 43 D C 0.635 176.925 176.300 -0.017 0.000 0.967 43 D CA 0.016 54.010 54.000 -0.010 0.000 0.867 43 D CB 0.203 41.000 40.800 -0.005 0.000 0.960 43 D HN 0.096 nan 8.370 nan 0.000 0.509 44 R N 1.248 121.734 120.500 -0.023 0.000 2.756 44 R HA 0.343 4.680 4.340 -0.005 0.000 0.264 44 R C 0.268 176.536 176.300 -0.054 0.000 1.026 44 R CA 0.159 56.228 56.100 -0.051 0.000 1.121 44 R CB -0.021 30.222 30.300 -0.096 0.000 0.999 44 R HN 0.120 nan 8.270 nan 0.000 0.449 45 A N 1.892 124.678 122.820 -0.057 0.000 2.522 45 A HA 0.300 4.617 4.320 -0.005 0.000 0.256 45 A C 0.130 177.651 177.584 -0.104 0.000 1.086 45 A CA -0.091 51.920 52.037 -0.045 0.000 0.763 45 A CB -0.750 18.233 19.000 -0.027 0.000 1.024 45 A HN 0.844 nan 8.150 nan 0.000 0.502 46 C N 1.358 120.636 119.300 -0.037 0.000 3.241 46 C HA 0.861 5.318 4.460 -0.005 0.000 0.312 46 C C -0.463 174.665 174.990 0.229 0.000 1.350 46 C CA -1.266 57.742 59.018 -0.017 0.000 1.415 46 C CB 1.314 29.063 27.740 0.015 0.000 1.770 46 C HN 0.888 nan 8.230 nan 0.000 0.466 47 R N 0.934 121.736 120.500 0.503 0.000 2.338 47 R HA 0.796 5.133 4.340 -0.005 0.000 0.317 47 R C -1.238 175.379 176.300 0.529 0.000 0.968 47 R CA -0.341 55.992 56.100 0.389 0.000 0.849 47 R CB 1.376 31.755 30.300 0.132 0.000 1.128 47 R HN 0.709 nan 8.270 nan 0.000 0.448 48 I N 1.716 122.542 120.570 0.426 0.000 2.465 48 I HA 0.444 4.611 4.170 -0.005 0.000 0.291 48 I C -0.342 175.803 176.117 0.046 0.000 1.014 48 I CA -0.730 60.731 61.300 0.267 0.000 1.093 48 I CB 2.209 40.291 38.000 0.136 0.000 1.267 48 I HN 0.610 nan 8.210 nan 0.000 0.431 49 A N 3.926 126.566 122.820 -0.300 0.000 2.304 49 A HA 0.566 4.883 4.320 -0.005 0.000 0.323 49 A C -1.046 176.434 177.584 -0.174 0.000 1.195 49 A CA -0.437 51.300 52.037 -0.501 0.000 0.826 49 A CB 0.914 19.270 19.000 -1.074 0.000 1.184 49 A HN 0.657 nan 8.150 nan 0.000 0.496 50 D N 2.868 123.215 120.400 -0.088 0.000 2.392 50 D HA 0.330 4.968 4.640 -0.005 0.000 0.228 50 D C 0.480 176.782 176.300 0.002 0.000 1.074 50 D CA -0.295 53.688 54.000 -0.028 0.000 0.838 50 D CB 0.929 41.717 40.800 -0.020 0.000 1.067 50 D HN 0.418 nan 8.370 nan 0.000 0.511 51 L N 2.941 124.137 121.223 -0.045 0.000 2.599 51 L HA 0.265 4.602 4.340 -0.005 0.000 0.230 51 L C 1.422 178.126 176.870 -0.276 0.000 1.141 51 L CA 0.384 55.092 54.840 -0.220 0.000 0.877 51 L CB -0.702 41.105 42.059 -0.419 0.000 1.009 51 L HN 0.669 nan 8.230 nan 0.000 0.447 52 G N -0.283 108.515 108.800 -0.004 0.000 2.466 52 G HA2 0.022 3.979 3.960 -0.005 0.000 0.316 52 G HA3 0.022 3.979 3.960 -0.005 0.000 0.316 52 G C -0.614 174.479 174.900 0.322 0.000 1.270 52 G CA -0.480 44.693 45.100 0.121 0.000 0.982 52 G HN 0.285 nan 8.290 nan 0.000 0.506 53 A N -1.227 121.761 122.820 0.280 0.000 2.271 53 A HA 0.949 5.266 4.320 -0.005 0.000 0.288 53 A C 1.411 179.034 177.584 0.064 0.000 1.094 53 A CA 1.159 53.296 52.037 0.166 0.000 0.828 53 A CB 0.835 19.894 19.000 0.098 0.000 1.091 53 A HN 2.932 nan 8.150 nan 0.000 0.493 54 G N -1.501 107.322 108.800 0.038 0.000 2.188 54 G HA2 0.376 4.333 3.960 -0.005 0.000 0.112 54 G HA3 0.376 4.333 3.960 -0.005 0.000 0.112 54 G C 0.710 175.644 174.900 0.057 0.000 1.048 54 G CA 0.733 45.846 45.100 0.022 0.000 0.720 54 G HN 2.511 nan 8.290 nan 0.000 0.487 55 A N -0.831 122.037 122.820 0.080 0.000 2.860 55 A HA 0.388 4.705 4.320 -0.005 0.000 0.267 55 A C 2.561 180.221 177.584 0.128 0.000 1.421 55 A CA 1.762 53.895 52.037 0.160 0.000 0.831 55 A CB -1.471 17.701 19.000 0.287 0.000 1.041 55 A HN 2.730 nan 8.150 nan 0.000 0.623 56 G N -2.777 106.070 108.800 0.078 0.000 2.155 56 G HA2 0.046 4.003 3.960 -0.005 0.000 0.257 56 G HA3 0.046 4.003 3.960 -0.005 0.000 0.257 56 G C 1.492 176.420 174.900 0.047 0.000 0.983 56 G CA 1.373 46.506 45.100 0.054 0.000 0.676 56 G HN 2.374 nan 8.290 nan 0.000 0.528 57 A N -0.147 122.702 122.820 0.048 0.000 1.940 57 A HA 0.316 4.633 4.320 -0.005 0.000 0.219 57 A C 2.813 180.391 177.584 -0.009 0.000 1.176 57 A CA 2.671 54.725 52.037 0.029 0.000 0.631 57 A CB -0.764 18.254 19.000 0.030 0.000 0.814 57 A HN 1.799 nan 8.150 nan 0.000 0.446 58 A N -0.128 122.687 122.820 -0.008 0.000 1.854 58 A HA 0.345 4.662 4.320 -0.005 0.000 0.214 58 A C 1.823 179.377 177.584 -0.050 0.000 1.192 58 A CA 1.244 53.264 52.037 -0.029 0.000 0.611 58 A CB -1.496 17.499 19.000 -0.009 0.000 0.832 58 A HN 0.863 nan 8.150 nan 0.000 0.442 62 V N 1.283 121.079 119.914 -0.196 0.000 2.261 62 V HA -0.175 3.943 4.120 -0.005 0.000 0.246 62 V C 3.036 179.018 176.094 -0.187 0.000 1.047 62 V CA 2.683 64.886 62.300 -0.163 0.000 1.015 62 V CB -1.175 30.576 31.823 -0.120 0.000 0.642 62 V HN 0.733 nan 8.190 nan 0.000 0.446 63 A N -0.028 122.660 122.820 -0.220 0.000 1.940 63 A HA -0.133 4.184 4.320 -0.005 0.000 0.219 63 A C 2.410 179.816 177.584 -0.298 0.000 1.176 63 A CA 2.131 54.056 52.037 -0.188 0.000 0.631 63 A CB -0.789 18.167 19.000 -0.073 0.000 0.814 63 A HN 0.595 nan 8.150 nan 0.000 0.446 64 A N -0.433 121.997 122.820 -0.651 0.000 1.933 64 A HA -0.162 4.155 4.320 -0.005 0.000 0.218 64 A C 2.254 179.715 177.584 -0.205 0.000 1.175 64 A CA 1.804 53.507 52.037 -0.556 0.000 0.628 64 A CB -0.404 18.183 19.000 -0.687 0.000 0.814 64 A HN 0.587 nan 8.150 nan 0.000 0.444 65 R N -0.994 119.394 120.500 -0.187 0.000 2.080 65 R HA 0.190 4.527 4.340 -0.005 0.000 0.222 65 R C -0.203 176.055 176.300 -0.070 0.000 1.107 65 R CA 0.434 56.470 56.100 -0.106 0.000 0.980 65 R CB -0.096 30.141 30.300 -0.104 0.000 0.879 65 R HN 0.413 nan 8.270 nan 0.000 0.439 66 L N 1.845 123.023 121.223 -0.076 0.000 2.297 66 L HA 0.245 4.582 4.340 -0.005 0.000 0.277 66 L C 0.409 177.265 176.870 -0.023 0.000 1.040 66 L CA -0.378 54.434 54.840 -0.047 0.000 0.867 66 L CB 1.759 43.782 42.059 -0.060 0.000 1.244 66 L HN 0.130 nan 8.230 nan 0.000 0.433 67 E N 1.595 121.791 120.200 -0.006 0.000 2.267 67 E HA -0.163 4.184 4.350 -0.005 0.000 0.197 67 E C 1.117 177.729 176.600 0.020 0.000 0.998 67 E CA 1.348 57.758 56.400 0.016 0.000 0.830 67 E CB 0.286 29.996 29.700 0.017 0.000 0.751 67 E HN 0.425 nan 8.360 nan 0.000 0.491 68 K N -0.500 119.906 120.400 0.009 0.000 2.374 68 K HA 0.267 4.584 4.320 -0.005 0.000 0.196 68 K C -0.027 176.584 176.600 0.019 0.000 1.023 68 K CA 0.049 56.343 56.287 0.012 0.000 1.103 68 K CB 1.055 33.555 32.500 0.001 0.000 0.848 68 K HN -0.012 nan 8.250 nan 0.000 0.528 69 A N 2.210 125.041 122.820 0.018 0.000 2.401 69 A HA 0.088 4.405 4.320 -0.005 0.000 0.259 69 A C -0.458 177.162 177.584 0.060 0.000 1.103 69 A CA -0.110 51.947 52.037 0.033 0.000 0.789 69 A CB 0.216 19.218 19.000 0.004 0.000 1.035 69 A HN 0.239 nan 8.150 nan 0.000 0.491 70 E N 2.094 122.349 120.200 0.092 0.000 2.113 70 E HA 0.512 4.859 4.350 -0.005 0.000 0.273 70 E C -1.405 175.278 176.600 0.138 0.000 0.924 70 E CA -0.404 56.061 56.400 0.109 0.000 0.764 70 E CB 1.137 30.907 29.700 0.117 0.000 1.104 70 E HN 0.408 nan 8.360 nan 0.000 0.406 71 V N 3.856 123.834 119.914 0.106 0.000 2.459 71 V HA 0.369 4.486 4.120 -0.005 0.000 0.295 71 V C -0.184 175.943 176.094 0.056 0.000 1.029 71 V CA -0.625 61.725 62.300 0.084 0.000 0.874 71 V CB 2.057 33.906 31.823 0.043 0.000 0.985 71 V HN 0.713 nan 8.190 nan 0.000 0.438 72 T N 6.314 120.879 114.554 0.017 0.000 2.786 72 T HA 0.575 4.922 4.350 -0.005 0.000 0.283 72 T C -0.392 174.144 174.700 -0.273 0.000 0.992 72 T CA -0.298 61.721 62.100 -0.135 0.000 0.954 72 T CB 0.717 69.519 68.868 -0.109 0.000 0.934 72 T HN 0.361 nan 8.240 nan 0.000 0.440 73 L N 4.117 125.186 121.223 -0.257 0.000 2.257 73 L HA 0.464 4.801 4.340 -0.005 0.000 0.290 73 L C -0.791 175.906 176.870 -0.288 0.000 1.044 73 L CA -0.922 53.805 54.840 -0.188 0.000 0.810 73 L CB 0.305 42.321 42.059 -0.073 0.000 1.193 73 L HN 0.602 nan 8.230 nan 0.000 0.425 74 Y N 2.243 122.489 120.300 -0.090 0.000 2.320 74 Y HA 0.370 4.917 4.550 -0.005 0.000 0.334 74 Y C 0.386 176.225 175.900 -0.102 0.000 1.055 74 Y CA -0.517 57.519 58.100 -0.105 0.000 1.143 74 Y CB 1.296 39.651 38.460 -0.174 0.000 1.193 74 Y HN 0.456 nan 8.280 nan 0.000 0.477 75 E N 2.507 122.757 120.200 0.083 0.000 2.266 75 E HA 0.292 4.639 4.350 -0.005 0.000 0.268 75 E C 0.287 176.906 176.600 0.031 0.000 0.879 75 E CA -0.800 55.623 56.400 0.039 0.000 0.762 75 E CB 2.467 32.191 29.700 0.040 0.000 1.199 75 E HN 0.673 nan 8.360 nan 0.000 0.422 76 R N 1.298 121.804 120.500 0.010 0.000 2.073 76 R HA -0.030 4.307 4.340 -0.005 0.000 0.229 76 R C 0.932 177.242 176.300 0.016 0.000 1.120 76 R CA 1.122 57.225 56.100 0.005 0.000 0.967 76 R CB 0.207 30.510 30.300 0.004 0.000 0.862 76 R HN 0.496 nan 8.270 nan 0.000 0.436 77 S N -0.963 114.748 115.700 0.019 0.000 2.617 77 S HA 0.063 4.530 4.470 -0.005 0.000 0.283 77 S C 0.716 175.331 174.600 0.025 0.000 1.189 77 S CA -0.891 57.320 58.200 0.018 0.000 1.036 77 S CB 1.905 65.112 63.200 0.013 0.000 1.014 77 S HN 0.371 nan 8.310 nan 0.000 0.522 78 Q N 0.514 120.328 119.800 0.024 0.000 2.096 78 Q HA -0.129 4.208 4.340 -0.005 0.000 0.204 78 Q C 0.006 176.030 176.000 0.039 0.000 0.982 78 Q CA 1.474 57.294 55.803 0.028 0.000 0.850 78 Q CB -0.136 28.615 28.738 0.022 0.000 0.901 78 Q HN 0.830 nan 8.270 nan 0.000 0.422 82 E N -0.111 120.136 120.200 0.078 0.000 2.072 82 E HA -0.108 4.240 4.350 -0.005 0.000 0.191 82 E C 1.601 178.252 176.600 0.085 0.000 0.985 82 E CA 1.482 57.920 56.400 0.064 0.000 0.801 82 E CB -0.360 29.375 29.700 0.058 0.000 0.750 82 E HN 0.647 nan 8.360 nan 0.000 0.452 83 F N 1.597 121.545 119.950 -0.003 0.000 2.095 83 F HA -0.221 4.303 4.527 -0.005 0.000 0.298 83 F C 2.272 178.071 175.800 -0.002 0.000 1.104 83 F CA 1.693 59.691 58.000 -0.002 0.000 1.232 83 F CB -0.242 38.758 39.000 -0.000 0.000 0.987 83 F HN -0.006 nan 8.300 nan 0.000 0.475 84 A N 0.544 123.473 122.820 0.182 0.000 1.902 84 A HA -0.195 4.122 4.320 -0.005 0.000 0.217 84 A C 2.302 179.863 177.584 -0.037 0.000 1.181 84 A CA 1.769 53.849 52.037 0.073 0.000 0.623 84 A CB -0.755 18.306 19.000 0.103 0.000 0.818 84 A HN 0.459 nan 8.150 nan 0.000 0.443 85 R N -0.719 119.765 120.500 -0.027 0.000 2.083 85 R HA -0.118 4.219 4.340 -0.005 0.000 0.237 85 R C 2.492 178.734 176.300 -0.096 0.000 1.137 85 R CA 1.674 57.744 56.100 -0.050 0.000 0.951 85 R CB -0.329 29.953 30.300 -0.030 0.000 0.851 85 R HN 0.496 nan 8.270 nan 0.000 0.434 86 R N -0.186 120.231 120.500 -0.138 0.000 2.081 86 R HA -0.105 4.233 4.340 -0.005 0.000 0.235 86 R C 2.523 178.690 176.300 -0.222 0.000 1.131 86 R CA 1.500 57.493 56.100 -0.179 0.000 0.960 86 R CB -0.419 29.753 30.300 -0.214 0.000 0.856 86 R HN 0.138 nan 8.270 nan 0.000 0.436 87 S N 1.033 116.552 115.700 -0.302 0.000 2.359 87 S HA -0.142 4.325 4.470 -0.005 0.000 0.224 87 S C 1.883 176.398 174.600 -0.141 0.000 1.035 87 S CA 1.095 59.143 58.200 -0.253 0.000 1.018 87 S CB -0.173 62.872 63.200 -0.258 0.000 0.876 87 S HN 0.187 nan 8.310 nan 0.000 0.448 88 L N 1.748 122.904 121.223 -0.111 0.000 2.131 88 L HA 0.014 4.351 4.340 -0.005 0.000 0.210 88 L C 2.101 178.886 176.870 -0.141 0.000 1.092 88 L CA 1.901 56.682 54.840 -0.099 0.000 0.759 88 L CB -0.678 41.343 42.059 -0.064 0.000 0.903 88 L HN 0.366 nan 8.230 nan 0.000 0.435 89 E N -0.862 119.263 120.200 -0.124 0.000 2.358 89 E HA -0.012 4.335 4.350 -0.005 0.000 0.195 89 E C 0.507 177.037 176.600 -0.116 0.000 1.010 89 E CA -0.292 56.039 56.400 -0.115 0.000 0.856 89 E CB -0.029 29.615 29.700 -0.093 0.000 0.795 89 E HN 0.392 nan 8.360 nan 0.000 0.504 90 L N 2.172 123.324 121.223 -0.119 0.000 2.615 90 L HA -0.076 4.261 4.340 -0.005 0.000 0.284 90 L C -1.521 175.282 176.870 -0.111 0.000 1.237 90 L CA -0.878 53.900 54.840 -0.103 0.000 0.905 90 L CB 0.022 42.025 42.059 -0.093 0.000 1.149 90 L HN -0.099 nan 8.230 nan 0.000 0.499 91 P HA -0.201 nan 4.420 nan 0.000 0.217 91 P C 1.024 178.270 177.300 -0.090 0.000 1.148 91 P CA 1.151 64.201 63.100 -0.084 0.000 0.834 91 P CB 0.202 31.869 31.700 -0.057 0.000 0.783 92 D N -1.323 119.034 120.400 -0.072 0.000 2.203 92 D HA -0.152 4.485 4.640 -0.005 0.000 0.199 92 D C 1.105 177.356 176.300 -0.081 0.000 0.997 92 D CA 1.031 55.002 54.000 -0.049 0.000 0.863 92 D CB -0.318 40.467 40.800 -0.025 0.000 0.928 92 D HN 0.095 nan 8.370 nan 0.000 0.458 93 N N -0.866 117.715 118.700 -0.198 0.000 2.214 93 N HA 0.183 4.921 4.740 -0.005 0.000 0.214 93 N C 0.947 176.031 175.510 -0.709 0.000 1.132 93 N CA 0.310 53.054 53.050 -0.511 0.000 0.856 93 N CB 0.761 38.968 38.487 -0.467 0.000 1.020 93 N HN 0.099 nan 8.380 nan 0.000 0.509 94 A N 0.903 123.509 122.820 -0.357 0.000 2.019 94 A HA 0.012 4.329 4.320 -0.005 0.000 0.219 94 A C 2.305 179.746 177.584 -0.239 0.000 1.164 94 A CA 1.576 53.453 52.037 -0.267 0.000 0.644 94 A CB -0.329 18.584 19.000 -0.146 0.000 0.805 94 A HN 0.267 nan 8.150 nan 0.000 0.449 95 A N -0.452 122.248 122.820 -0.199 0.000 1.933 95 A HA 0.045 4.362 4.320 -0.005 0.000 0.218 95 A C 1.707 179.310 177.584 0.031 0.000 1.175 95 A CA 1.686 53.705 52.037 -0.031 0.000 0.628 95 A CB -0.612 18.448 19.000 0.100 0.000 0.814 95 A HN 1.167 nan 8.150 nan 0.000 0.444 96 F N -1.996 117.947 119.950 -0.012 0.000 2.767 96 F HA 0.223 4.748 4.527 -0.005 0.000 0.323 96 F C 1.811 177.604 175.800 -0.012 0.000 1.091 96 F CA 0.505 58.499 58.000 -0.011 0.000 1.192 96 F CB -0.581 38.412 39.000 -0.011 0.000 1.056 96 F HN 0.090 nan 8.300 nan 0.000 0.571 97 S N 1.300 116.755 115.700 -0.408 0.000 2.400 97 S HA -0.132 4.335 4.470 -0.005 0.000 0.232 97 S C 2.120 176.684 174.600 -0.060 0.000 1.025 97 S CA 0.923 58.977 58.200 -0.244 0.000 0.993 97 S CB -0.983 62.024 63.200 -0.322 0.000 0.808 97 S HN 0.493 nan 8.310 nan 0.000 0.478 98 A N 1.880 124.674 122.820 -0.044 0.000 2.070 98 A HA 0.044 4.361 4.320 -0.005 0.000 0.220 98 A C 2.237 179.837 177.584 0.026 0.000 1.159 98 A CA 0.962 52.993 52.037 -0.010 0.000 0.656 98 A CB -0.461 18.532 19.000 -0.010 0.000 0.800 98 A HN 0.580 nan 8.150 nan 0.000 0.453 99 R N -0.892 119.646 120.500 0.063 0.000 2.334 99 R HA 0.347 4.684 4.340 -0.005 0.000 0.220 99 R C -0.572 175.780 176.300 0.087 0.000 0.917 99 R CA 0.078 56.226 56.100 0.080 0.000 1.073 99 R CB 0.093 30.451 30.300 0.097 0.000 1.056 99 R HN 0.433 nan 8.270 nan 0.000 0.506 100 I N 1.513 122.131 120.570 0.080 0.000 2.474 100 I HA 0.175 4.343 4.170 -0.005 0.000 0.294 100 I C -0.167 175.964 176.117 0.023 0.000 1.005 100 I CA -0.898 60.442 61.300 0.067 0.000 1.113 100 I CB 1.979 40.044 38.000 0.109 0.000 1.289 100 I HN 0.083 nan 8.210 nan 0.000 0.436 101 E N 5.755 125.954 120.200 -0.001 0.000 2.256 101 E HA 0.666 5.013 4.350 -0.005 0.000 0.267 101 E C -1.707 174.848 176.600 -0.075 0.000 0.892 101 E CA -0.816 55.566 56.400 -0.031 0.000 0.775 101 E CB 2.585 32.269 29.700 -0.027 0.000 1.207 101 E HN 0.254 nan 8.360 nan 0.000 0.420 102 V N 3.968 123.840 119.914 -0.070 0.000 2.384 102 V HA 0.351 4.468 4.120 -0.005 0.000 0.287 102 V C -0.256 175.780 176.094 -0.097 0.000 1.020 102 V CA -0.662 61.585 62.300 -0.088 0.000 0.850 102 V CB 0.973 32.773 31.823 -0.038 0.000 0.987 102 V HN 0.628 nan 8.190 nan 0.000 0.436 103 L N 3.898 125.026 121.223 -0.159 0.000 2.346 103 L HA 0.576 4.913 4.340 -0.005 0.000 0.276 103 L C 0.090 176.971 176.870 0.019 0.000 1.006 103 L CA -0.494 54.296 54.840 -0.083 0.000 0.817 103 L CB 2.276 44.249 42.059 -0.144 0.000 1.272 103 L HN 0.669 nan 8.230 nan 0.000 0.421 104 E N 2.835 123.064 120.200 0.049 0.000 2.194 104 E HA 0.616 4.963 4.350 -0.005 0.000 0.284 104 E C -1.128 175.528 176.600 0.094 0.000 1.035 104 E CA -0.363 56.076 56.400 0.064 0.000 0.836 104 E CB 1.182 30.905 29.700 0.037 0.000 1.070 104 E HN 0.675 nan 8.360 nan 0.000 0.401 105 A N 4.436 127.317 122.820 0.101 0.000 2.540 105 A HA 0.216 4.533 4.320 -0.005 0.000 0.297 105 A C -1.465 176.097 177.584 -0.036 0.000 1.056 105 A CA -0.908 51.158 52.037 0.049 0.000 0.700 105 A CB 1.592 20.641 19.000 0.083 0.000 1.280 105 A HN 0.680 nan 8.150 nan 0.000 0.398 106 D N 2.319 122.682 120.400 -0.063 0.000 2.336 106 D HA 0.250 4.887 4.640 -0.005 0.000 0.249 106 D C 1.332 177.525 176.300 -0.178 0.000 1.213 106 D CA 0.336 54.281 54.000 -0.093 0.000 0.870 106 D CB 1.249 42.021 40.800 -0.047 0.000 1.076 106 D HN 0.793 nan 8.370 nan 0.000 0.483 107 V N 2.067 121.800 119.914 -0.300 0.000 3.444 107 V HA -0.036 4.081 4.120 -0.005 0.000 0.271 107 V C 1.536 177.436 176.094 -0.323 0.000 1.188 107 V CA 1.532 63.562 62.300 -0.451 0.000 1.168 107 V CB -1.173 30.181 31.823 -0.782 0.000 0.810 107 V HN 0.649 nan 8.190 nan 0.000 0.500 108 T N -2.220 112.237 114.554 -0.162 0.000 3.107 108 T HA 0.333 4.680 4.350 -0.005 0.000 0.249 108 T C 0.647 175.331 174.700 -0.026 0.000 1.096 108 T CA -0.182 61.901 62.100 -0.029 0.000 1.012 108 T CB -0.431 68.477 68.868 0.067 0.000 0.977 108 T HN 0.446 nan 8.240 nan 0.000 0.527 109 L N 1.491 122.679 121.223 -0.060 0.000 2.482 109 L HA 0.347 4.684 4.340 -0.005 0.000 0.273 109 L C 0.843 177.693 176.870 -0.033 0.000 1.228 109 L CA -0.305 54.511 54.840 -0.041 0.000 0.827 109 L CB 0.334 42.362 42.059 -0.052 0.000 1.099 109 L HN 0.156 nan 8.230 nan 0.000 0.494 110 R N 0.871 121.360 120.500 -0.019 0.000 2.832 110 R HA 0.679 5.017 4.340 -0.005 0.000 0.271 110 R C 0.411 176.703 176.300 -0.015 0.000 0.996 110 R CA 0.020 56.112 56.100 -0.012 0.000 0.977 110 R CB 1.636 31.936 30.300 -0.001 0.000 1.168 110 R HN 0.831 nan 8.270 nan 0.000 0.482 111 A N 1.502 124.315 122.820 -0.012 0.000 5.395 111 A HA -0.384 3.933 4.320 -0.005 0.000 0.324 111 A C 1.282 178.858 177.584 -0.014 0.000 1.813 111 A CA 1.922 53.953 52.037 -0.011 0.000 0.714 111 A CB -1.198 17.797 19.000 -0.007 0.000 1.374 111 A HN 0.862 nan 8.150 nan 0.000 0.390 112 K N -0.421 119.971 120.400 -0.012 0.000 2.103 112 K HA 0.012 4.329 4.320 -0.005 0.000 0.207 112 K C 2.430 179.022 176.600 -0.014 0.000 1.048 112 K CA 1.645 57.924 56.287 -0.012 0.000 0.930 112 K CB -0.389 32.105 32.500 -0.010 0.000 0.716 112 K HN 0.801 nan 8.250 nan 0.000 0.444 113 A N 1.560 124.372 122.820 -0.014 0.000 1.902 113 A HA -0.210 4.107 4.320 -0.005 0.000 0.217 113 A C 2.102 179.672 177.584 -0.023 0.000 1.181 113 A CA 1.573 53.600 52.037 -0.016 0.000 0.623 113 A CB -0.480 18.512 19.000 -0.014 0.000 0.818 113 A HN 0.257 nan 8.150 nan 0.000 0.443 114 R N -0.356 120.125 120.500 -0.030 0.000 2.070 114 R HA -0.105 4.232 4.340 -0.005 0.000 0.233 114 R C 1.956 178.233 176.300 -0.038 0.000 1.137 114 R CA 1.953 58.025 56.100 -0.047 0.000 0.945 114 R CB -0.522 29.747 30.300 -0.051 0.000 0.845 114 R HN 0.269 nan 8.270 nan 0.000 0.430 115 V N 1.295 121.193 119.914 -0.027 0.000 2.287 115 V HA -0.227 3.890 4.120 -0.005 0.000 0.248 115 V C 2.312 178.396 176.094 -0.016 0.000 1.053 115 V CA 2.209 64.495 62.300 -0.023 0.000 1.027 115 V CB -0.616 31.192 31.823 -0.024 0.000 0.646 115 V HN 0.416 nan 8.190 nan 0.000 0.447 116 E N 0.819 121.011 120.200 -0.014 0.000 2.118 116 E HA -0.188 4.159 4.350 -0.005 0.000 0.195 116 E C 2.015 178.615 176.600 0.000 0.000 0.992 116 E CA 1.580 57.976 56.400 -0.008 0.000 0.804 116 E CB -0.485 29.210 29.700 -0.008 0.000 0.741 116 E HN 0.555 nan 8.360 nan 0.000 0.458 117 A N -0.883 121.935 122.820 -0.002 0.000 2.209 117 A HA 0.279 4.596 4.320 -0.005 0.000 0.212 117 A C 1.643 179.255 177.584 0.047 0.000 1.158 117 A CA 1.088 53.131 52.037 0.010 0.000 0.742 117 A CB -0.576 18.415 19.000 -0.015 0.000 0.790 117 A HN 0.496 nan 8.150 nan 0.000 0.472 118 G N -1.755 107.073 108.800 0.048 0.000 2.131 118 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.201 118 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.201 118 G C -0.086 174.924 174.900 0.184 0.000 1.000 118 G CA 0.052 45.216 45.100 0.107 0.000 0.680 118 G HN 0.435 nan 8.290 nan 0.000 0.514 119 L N 2.460 123.715 121.223 0.052 0.000 2.371 119 L HA 0.379 4.716 4.340 -0.005 0.000 0.262 119 L C -1.799 175.090 176.870 0.032 0.000 1.054 119 L CA -2.026 52.820 54.840 0.011 0.000 0.924 119 L CB 1.474 43.416 42.059 -0.195 0.000 1.295 119 L HN -0.011 nan 8.230 nan 0.000 0.441 120 P HA 0.107 nan 4.420 nan 0.000 0.277 120 P C -0.904 176.393 177.300 -0.005 0.000 1.240 120 P CA -0.503 62.555 63.100 -0.070 0.000 0.798 120 P CB 1.017 32.541 31.700 -0.295 0.000 0.979 121 D N 1.350 121.742 120.400 -0.014 0.000 2.414 121 D HA 0.008 4.645 4.640 -0.005 0.000 0.242 121 D C 0.466 176.778 176.300 0.021 0.000 1.129 121 D CA 0.502 54.507 54.000 0.010 0.000 0.885 121 D CB -0.103 40.693 40.800 -0.007 0.000 1.198 121 D HN 0.435 nan 8.370 nan 0.000 0.437 122 E N 0.438 120.658 120.200 0.034 0.000 2.210 122 E HA -0.309 4.038 4.350 -0.005 0.000 0.201 122 E C 0.044 176.629 176.600 -0.024 0.000 1.339 122 E CA 0.340 56.743 56.400 0.005 0.000 0.699 122 E CB -0.808 28.882 29.700 -0.016 0.000 1.126 122 E HN 0.568 nan 8.360 nan 0.000 0.355 123 H N -1.049 117.912 119.070 -0.182 0.000 2.735 123 H HA 0.276 4.829 4.556 -0.005 0.000 0.250 123 H C -0.029 174.973 175.328 -0.543 0.000 0.948 123 H CA 0.237 56.043 56.048 -0.402 0.000 1.137 123 H CB 0.603 30.014 29.762 -0.586 0.000 1.440 123 H HN 0.094 nan 8.280 nan 0.000 0.444 124 F N 0.484 120.365 119.950 -0.115 0.000 2.399 124 F HA 0.244 4.768 4.527 -0.004 0.000 0.334 124 F C 0.935 176.593 175.800 -0.236 0.000 1.097 124 F CA -0.320 57.588 58.000 -0.154 0.000 1.076 124 F CB 1.309 40.353 39.000 0.073 0.000 1.162 124 F HN 0.239 nan 8.300 nan 0.000 0.495 125 H N -0.500 118.668 119.070 0.164 0.000 2.482 125 H HA 0.127 4.680 4.556 -0.005 0.000 0.286 125 H C -0.248 174.955 175.328 -0.209 0.000 1.017 125 H CA 0.802 56.842 56.048 -0.013 0.000 1.322 125 H CB 0.146 29.909 29.762 0.002 0.000 1.426 125 H HN 0.345 nan 8.280 nan 0.000 0.546 126 H N -0.433 118.797 119.070 0.266 0.000 2.771 126 H HA 0.394 4.946 4.556 -0.005 0.000 0.361 126 H C -1.178 174.211 175.328 0.102 0.000 1.108 126 H CA -0.697 55.447 56.048 0.159 0.000 1.201 126 H CB 2.370 32.201 29.762 0.115 0.000 1.681 126 H HN -0.131 nan 8.280 nan 0.000 0.534 127 V N 5.093 125.101 119.914 0.158 0.000 2.531 127 V HA 0.348 4.466 4.120 -0.005 0.000 0.301 127 V C 0.501 176.622 176.094 0.044 0.000 1.034 127 V CA -0.677 61.649 62.300 0.043 0.000 0.865 127 V CB 1.778 33.616 31.823 0.025 0.000 0.995 127 V HN 0.611 nan 8.190 nan 0.000 0.424 131 P HA 0.355 nan 4.420 nan 0.000 0.272 131 P C -2.609 174.383 177.300 -0.514 0.000 1.230 131 P CA -0.782 61.831 63.100 -0.811 0.000 0.788 131 P CB -0.035 30.669 31.700 -1.659 0.000 0.949 132 P HA 0.105 nan 4.420 nan 0.000 0.274 132 P C -0.450 176.703 177.300 -0.246 0.000 1.237 132 P CA 0.169 63.044 63.100 -0.375 0.000 0.793 132 P CB 0.273 31.836 31.700 -0.229 0.000 0.977 156 L N 0.032 121.065 121.223 -0.318 0.000 2.567 156 L HA 0.250 4.587 4.340 -0.005 0.000 0.225 156 L C 2.155 178.786 176.870 -0.398 0.000 1.119 156 L CA 0.071 54.639 54.840 -0.453 0.000 0.871 156 L CB -0.175 41.289 42.059 -0.992 0.000 1.036 156 L HN 0.474 nan 8.230 nan 0.000 0.459 157 F N 1.104 120.947 119.950 -0.178 0.000 2.134 157 F HA -0.244 4.281 4.527 -0.004 0.000 0.299 157 F C 2.606 178.433 175.800 0.045 0.000 1.097 157 F CA 1.690 59.645 58.000 -0.074 0.000 1.264 157 F CB -0.293 38.672 39.000 -0.059 0.000 1.001 157 F HN 0.113 nan 8.300 nan 0.000 0.479 158 E N 0.794 121.123 120.200 0.215 0.000 2.049 158 E HA -0.222 4.125 4.350 -0.005 0.000 0.198 158 E C 1.798 178.509 176.600 0.185 0.000 1.007 158 E CA 2.134 58.637 56.400 0.172 0.000 0.809 158 E CB -0.498 29.274 29.700 0.119 0.000 0.749 158 E HN 0.256 nan 8.360 nan 0.000 0.450 159 D N -0.841 119.672 120.400 0.188 0.000 2.097 159 D HA -0.153 4.484 4.640 -0.005 0.000 0.195 159 D C 1.689 178.172 176.300 0.304 0.000 0.989 159 D CA 1.122 55.256 54.000 0.225 0.000 0.827 159 D CB -0.466 40.490 40.800 0.260 0.000 0.966 159 D HN 0.357 nan 8.370 nan 0.000 0.456 160 W N 0.986 122.291 121.300 0.009 0.000 2.418 160 W HA 0.146 4.805 4.660 -0.002 0.000 0.292 160 W C 2.387 178.942 176.519 0.059 0.000 1.213 160 W CA -0.043 57.300 57.345 -0.004 0.000 1.283 160 W CB -0.763 28.660 29.460 -0.061 0.000 1.119 160 W HN -0.046 nan 8.180 nan 0.000 0.542 161 I N -0.180 120.604 120.570 0.356 0.000 2.439 161 I HA -0.208 3.959 4.170 -0.005 0.000 0.251 161 I C 2.637 178.943 176.117 0.315 0.000 1.139 161 I CA 1.019 62.511 61.300 0.321 0.000 1.438 161 I CB -0.511 37.669 38.000 0.300 0.000 1.085 161 I HN -0.089 nan 8.210 nan 0.000 0.427 162 R N 0.804 121.439 120.500 0.226 0.000 2.083 162 R HA -0.181 4.156 4.340 -0.005 0.000 0.237 162 R C 2.228 178.600 176.300 0.119 0.000 1.137 162 R CA 2.225 58.416 56.100 0.152 0.000 0.951 162 R CB -0.354 30.012 30.300 0.111 0.000 0.851 162 R HN 0.206 nan 8.270 nan 0.000 0.434 163 T N 0.686 115.297 114.554 0.096 0.000 2.708 163 T HA -0.121 4.226 4.350 -0.005 0.000 0.266 163 T C 1.807 176.549 174.700 0.071 0.000 1.037 163 T CA 1.424 63.541 62.100 0.028 0.000 1.146 163 T CB -0.341 68.483 68.868 -0.074 0.000 0.865 163 T HN 0.499 nan 8.240 nan 0.000 0.435 164 A N 0.933 123.840 122.820 0.145 0.000 1.908 164 A HA -0.131 4.186 4.320 -0.005 0.000 0.218 164 A C 2.570 180.366 177.584 0.352 0.000 1.181 164 A CA 2.247 54.417 52.037 0.222 0.000 0.627 164 A CB -1.137 18.003 19.000 0.233 0.000 0.818 164 A HN 0.457 nan 8.150 nan 0.000 0.445 165 S N -0.548 115.364 115.700 0.355 0.000 2.356 165 S HA -0.064 4.403 4.470 -0.005 0.000 0.223 165 S C 2.195 176.803 174.600 0.014 0.000 1.032 165 S CA 1.656 59.872 58.200 0.027 0.000 1.005 165 S CB -0.499 62.601 63.200 -0.167 0.000 0.867 165 S HN 0.851 nan 8.310 nan 0.000 0.449 166 A N 1.667 124.513 122.820 0.044 0.000 1.933 166 A HA 0.135 4.452 4.320 -0.005 0.000 0.218 166 A C 1.339 178.960 177.584 0.061 0.000 1.175 166 A CA 1.192 53.245 52.037 0.027 0.000 0.628 166 A CB -0.904 18.107 19.000 0.018 0.000 0.814 166 A HN 0.784 nan 8.150 nan 0.000 0.444 170 S N 1.738 117.420 115.700 -0.030 0.000 2.575 170 S HA 0.450 4.917 4.470 -0.005 0.000 0.295 170 S C 1.466 176.062 174.600 -0.007 0.000 1.267 170 S CA 1.105 59.289 58.200 -0.027 0.000 1.074 170 S CB 0.313 63.498 63.200 -0.024 0.000 0.829 170 S HN 2.796 nan 8.310 nan 0.000 0.497 171 G N 2.531 111.329 108.800 -0.003 0.000 2.168 171 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.263 171 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.263 171 G C 0.447 175.368 174.900 0.035 0.000 0.977 171 G CA -0.057 45.054 45.100 0.019 0.000 0.659 171 G HN 1.140 nan 8.290 nan 0.000 0.533 172 G N -0.991 107.836 108.800 0.045 0.000 2.667 172 G HA2 0.467 4.425 3.960 -0.005 0.000 0.250 172 G HA3 0.467 4.425 3.960 -0.005 0.000 0.250 172 G C -0.005 174.944 174.900 0.082 0.000 1.212 172 G CA 0.436 45.554 45.100 0.029 0.000 0.874 172 G HN 0.636 nan 8.290 nan 0.000 0.561 173 Q N -0.383 119.393 119.800 -0.040 0.000 2.307 173 Q HA 0.441 4.778 4.340 -0.005 0.000 0.262 173 Q C -0.966 175.059 176.000 0.042 0.000 0.961 173 Q CA -0.888 54.928 55.803 0.023 0.000 0.882 173 Q CB 1.517 30.260 28.738 0.008 0.000 1.264 173 Q HN 0.416 nan 8.270 nan 0.000 0.446 174 L N 3.049 124.210 121.223 -0.104 0.000 2.305 174 L HA 0.435 4.772 4.340 -0.005 0.000 0.281 174 L C -1.211 175.581 176.870 -0.130 0.000 1.085 174 L CA 0.637 55.302 54.840 -0.291 0.000 0.813 174 L CB 1.548 43.038 42.059 -0.947 0.000 1.157 174 L HN 0.557 nan 8.230 nan 0.000 0.436 175 S N 5.737 121.411 115.700 -0.044 0.000 2.521 175 S HA 0.870 5.337 4.470 -0.005 0.000 0.295 175 S C -1.114 173.498 174.600 0.020 0.000 1.098 175 S CA -0.593 57.607 58.200 -0.000 0.000 0.999 175 S CB 1.578 64.803 63.200 0.042 0.000 1.034 175 S HN 0.689 nan 8.310 nan 0.000 0.483 176 L N 0.584 121.825 121.223 0.031 0.000 2.540 176 L HA 0.807 5.144 4.340 -0.005 0.000 0.256 176 L C -1.265 175.651 176.870 0.077 0.000 1.001 176 L CA -0.823 54.066 54.840 0.082 0.000 0.843 176 L CB 1.431 43.572 42.059 0.137 0.000 1.436 176 L HN 0.690 nan 8.230 nan 0.000 0.410 177 I N 0.643 121.277 120.570 0.106 0.000 2.608 177 I HA 0.860 5.027 4.170 -0.005 0.000 0.295 177 I C -0.581 175.633 176.117 0.162 0.000 1.049 177 I CA 0.052 61.410 61.300 0.097 0.000 1.063 177 I CB 2.010 40.052 38.000 0.069 0.000 1.248 177 I HN 0.950 nan 8.210 nan 0.000 0.424 178 S N 4.975 120.764 115.700 0.148 0.000 2.661 178 S HA 0.550 5.017 4.470 -0.005 0.000 0.268 178 S C -1.127 173.527 174.600 0.091 0.000 1.162 178 S CA -0.821 57.514 58.200 0.225 0.000 0.817 178 S CB 1.467 64.840 63.200 0.287 0.000 1.141 178 S HN 0.668 nan 8.310 nan 0.000 0.477 179 R N 1.054 121.541 120.500 -0.021 0.000 2.641 179 R HA 0.242 4.579 4.340 -0.005 0.000 0.269 179 R C -1.847 174.391 176.300 -0.104 0.000 1.074 179 R CA -1.379 54.627 56.100 -0.157 0.000 1.133 179 R CB 0.077 30.134 30.300 -0.404 0.000 1.029 179 R HN 0.393 nan 8.270 nan 0.000 0.488 180 P HA -0.230 nan 4.420 nan 0.000 0.218 180 P C 0.823 178.085 177.300 -0.063 0.000 1.148 180 P CA 1.259 64.323 63.100 -0.061 0.000 0.822 180 P CB 0.068 31.733 31.700 -0.058 0.000 0.784 181 Q N -0.892 118.856 119.800 -0.087 0.000 2.364 181 Q HA -0.067 4.270 4.340 -0.005 0.000 0.209 181 Q C 1.310 177.266 176.000 -0.073 0.000 0.977 181 Q CA 1.379 57.138 55.803 -0.074 0.000 0.885 181 Q CB -1.032 27.655 28.738 -0.086 0.000 0.941 181 Q HN 0.108 nan 8.270 nan 0.000 0.464 182 S N 0.484 116.127 115.700 -0.094 0.000 2.603 182 S HA 0.006 4.473 4.470 -0.005 0.000 0.220 182 S C 1.605 176.086 174.600 -0.199 0.000 0.967 182 S CA 0.381 58.507 58.200 -0.122 0.000 0.920 182 S CB 0.420 63.549 63.200 -0.118 0.000 0.773 182 S HN 0.364 nan 8.310 nan 0.000 0.529 183 V N 2.200 122.037 119.914 -0.128 0.000 2.343 183 V HA -0.217 3.900 4.120 -0.005 0.000 0.247 183 V C 2.354 178.381 176.094 -0.112 0.000 1.051 183 V CA 2.020 64.247 62.300 -0.121 0.000 1.036 183 V CB -0.853 30.960 31.823 -0.016 0.000 0.654 183 V HN 0.525 nan 8.190 nan 0.000 0.451 184 A N -0.394 122.384 122.820 -0.069 0.000 1.902 184 A HA -0.231 4.086 4.320 -0.005 0.000 0.217 184 A C 1.997 179.542 177.584 -0.065 0.000 1.181 184 A CA 1.883 53.892 52.037 -0.046 0.000 0.623 184 A CB -0.560 18.428 19.000 -0.019 0.000 0.818 184 A HN 0.718 nan 8.150 nan 0.000 0.443 185 E N -0.270 119.878 120.200 -0.086 0.000 2.150 185 E HA -0.110 4.237 4.350 -0.005 0.000 0.193 185 E C 1.802 178.315 176.600 -0.144 0.000 0.985 185 E CA 1.104 57.467 56.400 -0.062 0.000 0.814 185 E CB -0.288 29.418 29.700 0.010 0.000 0.752 185 E HN 0.704 nan 8.360 nan 0.000 0.466 186 I N 0.936 121.300 120.570 -0.343 0.000 2.202 186 I HA -0.255 3.912 4.170 -0.005 0.000 0.242 186 I C 2.323 178.340 176.117 -0.167 0.000 1.091 186 I CA 1.074 62.129 61.300 -0.408 0.000 1.368 186 I CB -0.176 37.476 38.000 -0.581 0.000 1.058 186 I HN 0.075 nan 8.210 nan 0.000 0.410 187 I N 0.768 121.262 120.570 -0.126 0.000 2.226 187 I HA -0.305 3.862 4.170 -0.005 0.000 0.245 187 I C 2.786 178.895 176.117 -0.013 0.000 1.100 187 I CA 1.416 62.682 61.300 -0.058 0.000 1.374 187 I CB -0.512 37.462 38.000 -0.043 0.000 1.057 187 I HN 0.194 nan 8.210 nan 0.000 0.413 188 A N 0.728 123.542 122.820 -0.011 0.000 1.902 188 A HA -0.174 4.143 4.320 -0.005 0.000 0.217 188 A C 2.532 180.143 177.584 0.045 0.000 1.181 188 A CA 1.881 53.929 52.037 0.019 0.000 0.623 188 A CB -0.857 18.154 19.000 0.019 0.000 0.818 188 A HN 0.439 nan 8.150 nan 0.000 0.443 189 A N -1.280 121.573 122.820 0.055 0.000 1.972 189 A HA -0.146 4.171 4.320 -0.005 0.000 0.219 189 A C 2.156 179.827 177.584 0.144 0.000 1.169 189 A CA 1.613 53.716 52.037 0.110 0.000 0.635 189 A CB -1.113 17.981 19.000 0.156 0.000 0.810 189 A HN 0.605 nan 8.150 nan 0.000 0.446 190 C N -0.415 118.960 119.300 0.125 0.000 2.481 190 C HA 0.244 4.701 4.460 -0.005 0.000 0.275 190 C C 1.841 176.918 174.990 0.146 0.000 1.419 190 C CA -0.545 58.595 59.018 0.203 0.000 1.773 190 C CB -1.656 26.177 27.740 0.155 0.000 1.862 190 C HN 0.672 nan 8.230 nan 0.000 0.530 191 G N 0.585 109.436 108.800 0.085 0.000 2.178 191 G HA2 0.280 4.237 3.960 -0.005 0.000 0.244 191 G HA3 0.280 4.237 3.960 -0.005 0.000 0.244 191 G C 0.618 175.540 174.900 0.037 0.000 1.213 191 G CA 0.622 45.754 45.100 0.052 0.000 0.912 191 G HN 0.656 nan 8.290 nan 0.000 0.474 192 S N 0.771 116.480 115.700 0.015 0.000 3.561 192 S HA -0.221 4.246 4.470 -0.005 0.000 0.318 192 S C 1.550 176.119 174.600 -0.052 0.000 1.181 192 S CA 1.734 59.926 58.200 -0.013 0.000 0.916 192 S CB -1.002 62.194 63.200 -0.007 0.000 0.966 192 S HN 0.928 nan 8.310 nan 0.000 0.550 193 R N -1.745 118.714 120.500 -0.069 0.000 3.718 193 R HA 0.397 4.734 4.340 -0.005 0.000 0.136 193 R C -0.569 175.451 176.300 -0.466 0.000 0.698 193 R CA 0.341 56.294 56.100 -0.244 0.000 1.110 193 R CB 0.499 30.718 30.300 -0.135 0.000 1.594 193 R HN 0.274 nan 8.270 nan 0.000 0.490 194 F N 0.284 120.242 119.950 0.014 0.000 2.551 194 F HA 0.675 5.199 4.527 -0.005 0.000 0.316 194 F C 0.544 176.343 175.800 -0.002 0.000 1.089 194 F CA -0.793 57.212 58.000 0.008 0.000 0.915 194 F CB 2.290 41.298 39.000 0.014 0.000 1.186 194 F HN 0.102 nan 8.300 nan 0.000 0.456 195 G N -0.328 108.581 108.800 0.182 0.000 3.176 195 G HA2 0.479 4.436 3.960 -0.005 0.000 0.272 195 G HA3 0.479 4.436 3.960 -0.005 0.000 0.272 195 G C 0.326 175.273 174.900 0.077 0.000 1.349 195 G CA -0.606 44.551 45.100 0.095 0.000 0.953 195 G HN 1.212 nan 8.290 nan 0.000 0.559 196 G N -1.172 107.651 108.800 0.038 0.000 2.356 196 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.296 196 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.296 196 G C 0.206 175.105 174.900 -0.000 0.000 1.022 196 G CA 0.432 45.543 45.100 0.019 0.000 0.961 196 G HN 0.679 nan 8.290 nan 0.000 0.510 197 L N 0.090 121.303 121.223 -0.017 0.000 2.490 197 L HA 0.297 4.635 4.340 -0.005 0.000 0.274 197 L C 0.878 177.691 176.870 -0.095 0.000 1.201 197 L CA 0.911 55.713 54.840 -0.062 0.000 0.869 197 L CB 0.612 42.613 42.059 -0.097 0.000 1.123 197 L HN 0.362 nan 8.230 nan 0.000 0.484 198 E N 4.356 124.496 120.200 -0.100 0.000 2.155 198 E HA 0.451 4.798 4.350 -0.005 0.000 0.264 198 E C -0.974 175.548 176.600 -0.131 0.000 0.886 198 E CA -0.396 55.942 56.400 -0.103 0.000 0.752 198 E CB 1.648 31.311 29.700 -0.061 0.000 1.133 198 E HN 0.409 nan 8.360 nan 0.000 0.414 199 I N 2.499 122.928 120.570 -0.236 0.000 2.339 199 I HA 0.242 4.410 4.170 -0.005 0.000 0.290 199 I C -0.271 175.819 176.117 -0.046 0.000 0.994 199 I CA -0.409 60.734 61.300 -0.261 0.000 1.191 199 I CB 1.798 39.369 38.000 -0.714 0.000 1.343 199 I HN 0.302 nan 8.210 nan 0.000 0.458 200 T N 7.234 121.831 114.554 0.071 0.000 2.842 200 T HA 0.475 4.822 4.350 -0.005 0.000 0.308 200 T C -0.029 174.749 174.700 0.129 0.000 1.041 200 T CA -0.488 61.711 62.100 0.165 0.000 0.964 200 T CB 0.647 69.667 68.868 0.252 0.000 0.972 200 T HN 0.270 nan 8.240 nan 0.000 0.460 201 L N 3.543 124.876 121.223 0.183 0.000 2.439 201 L HA 0.465 4.802 4.340 -0.005 0.000 0.269 201 L C 0.072 177.001 176.870 0.099 0.000 1.179 201 L CA -0.384 54.528 54.840 0.120 0.000 0.828 201 L CB 0.510 42.682 42.059 0.188 0.000 1.106 201 L HN 0.512 nan 8.230 nan 0.000 0.467 202 I N 2.437 122.989 120.570 -0.031 0.000 2.382 202 I HA 0.297 4.464 4.170 -0.005 0.000 0.286 202 I C -0.361 175.699 176.117 -0.094 0.000 1.002 202 I CA -0.472 60.828 61.300 -0.000 0.000 1.135 202 I CB 0.839 38.827 38.000 -0.020 0.000 1.288 202 I HN 0.523 nan 8.210 nan 0.000 0.448 203 H N 6.506 125.600 119.070 0.040 0.000 2.492 203 H HA 0.251 4.803 4.556 -0.007 0.000 0.345 203 H C -1.874 173.501 175.328 0.078 0.000 1.136 203 H CA -1.818 54.262 56.048 0.053 0.000 1.202 203 H CB 2.176 31.966 29.762 0.046 0.000 1.524 203 H HN 0.319 nan 8.280 nan 0.000 0.506 204 P HA -0.118 nan 4.420 nan 0.000 0.217 204 P C 0.047 177.506 177.300 0.264 0.000 1.150 204 P CA 1.404 64.643 63.100 0.231 0.000 0.832 204 P CB 0.487 32.294 31.700 0.179 0.000 0.787 205 R N -4.424 116.191 120.500 0.193 0.000 2.741 205 R HA 0.450 4.787 4.340 -0.005 0.000 0.276 205 R C -3.394 172.962 176.300 0.094 0.000 1.028 205 R CA -2.116 54.073 56.100 0.148 0.000 0.865 205 R CB -0.437 29.938 30.300 0.125 0.000 1.268 205 R HN -0.354 nan 8.270 nan 0.000 0.475 206 P HA 0.053 nan 4.420 nan 0.000 0.262 206 P C 0.559 177.867 177.300 0.013 0.000 1.182 206 P CA 2.008 65.115 63.100 0.012 0.000 0.761 206 P CB 0.665 32.370 31.700 0.008 0.000 0.795 207 G N 1.723 110.517 108.800 -0.010 0.000 2.241 207 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.244 207 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.244 207 G C 0.101 175.023 174.900 0.037 0.000 0.998 207 G CA -0.276 44.825 45.100 0.002 0.000 0.621 207 G HN 0.549 nan 8.290 nan 0.000 0.519 208 E N 1.186 121.433 120.200 0.078 0.000 2.283 208 E HA 0.412 4.759 4.350 -0.005 0.000 0.271 208 E C -0.550 176.178 176.600 0.214 0.000 1.031 208 E CA -0.827 55.641 56.400 0.114 0.000 0.868 208 E CB 0.696 30.460 29.700 0.107 0.000 1.094 208 E HN 0.262 nan 8.360 nan 0.000 0.401 209 D N 0.790 121.275 120.400 0.142 0.000 2.378 209 D HA 0.132 4.769 4.640 -0.005 0.000 0.238 209 D C -0.248 176.060 176.300 0.013 0.000 1.180 209 D CA 0.025 54.099 54.000 0.124 0.000 0.895 209 D CB 0.574 41.397 40.800 0.038 0.000 1.192 209 D HN 0.436 nan 8.370 nan 0.000 0.438 210 A N 0.723 123.381 122.820 -0.270 0.000 2.462 210 A HA 0.275 4.592 4.320 -0.005 0.000 0.243 210 A C 1.218 178.664 177.584 -0.229 0.000 1.076 210 A CA -0.259 51.404 52.037 -0.624 0.000 0.773 210 A CB 0.260 18.894 19.000 -0.609 0.000 1.010 210 A HN 0.478 nan 8.150 nan 0.000 0.493 211 V N -0.846 118.967 119.914 -0.169 0.000 3.570 211 V HA 0.414 4.531 4.120 -0.005 0.000 0.257 211 V C 0.650 176.710 176.094 -0.057 0.000 1.272 211 V CA 0.118 62.374 62.300 -0.073 0.000 1.079 211 V CB -0.524 31.291 31.823 -0.014 0.000 0.829 211 V HN 0.732 nan 8.190 nan 0.000 0.454 215 V N 0.398 120.311 119.914 -0.003 0.000 2.686 215 V HA 0.758 4.875 4.120 -0.005 0.000 0.306 215 V C -0.194 175.871 176.094 -0.047 0.000 1.065 215 V CA -0.441 61.826 62.300 -0.055 0.000 0.894 215 V CB 2.266 34.021 31.823 -0.113 0.000 1.004 215 V HN 0.873 nan 8.190 nan 0.000 0.424 216 T N 1.300 115.821 114.554 -0.056 0.000 2.924 216 T HA 0.982 5.329 4.350 -0.005 0.000 0.291 216 T C -0.445 174.211 174.700 -0.074 0.000 1.045 216 T CA -0.315 61.748 62.100 -0.060 0.000 1.015 216 T CB 2.350 71.197 68.868 -0.035 0.000 1.103 216 T HN 1.479 nan 8.240 nan 0.000 0.496 217 A N 1.545 124.318 122.820 -0.078 0.000 2.599 217 A HA 0.737 5.054 4.320 -0.005 0.000 0.290 217 A C -1.721 175.923 177.584 0.100 0.000 1.101 217 A CA -0.939 51.093 52.037 -0.008 0.000 0.674 217 A CB 1.373 20.352 19.000 -0.033 0.000 1.277 217 A HN 0.773 nan 8.150 nan 0.000 0.419 218 I N 1.349 122.049 120.570 0.217 0.000 2.418 218 I HA 0.327 4.494 4.170 -0.005 0.000 0.287 218 I C 0.262 176.562 176.117 0.304 0.000 1.008 218 I CA -0.503 60.934 61.300 0.227 0.000 1.104 218 I CB 1.479 39.539 38.000 0.101 0.000 1.264 218 I HN 0.860 nan 8.210 nan 0.000 0.438 219 K N 4.211 124.783 120.400 0.285 0.000 2.472 219 K HA 0.221 4.538 4.320 -0.005 0.000 0.280 219 K C 1.115 177.663 176.600 -0.087 0.000 1.028 219 K CA 1.243 57.458 56.287 -0.120 0.000 1.045 219 K CB 0.290 32.672 32.500 -0.198 0.000 0.902 219 K HN 0.936 nan 8.250 nan 0.000 0.478 220 G N 2.158 110.876 108.800 -0.136 0.000 2.199 220 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.254 220 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.254 220 G C 0.141 175.025 174.900 -0.028 0.000 0.982 220 G CA 0.420 45.472 45.100 -0.079 0.000 0.632 220 G HN 0.735 nan 8.290 nan 0.000 0.529 221 S N -0.072 115.631 115.700 0.004 0.000 2.562 221 S HA 0.512 4.979 4.470 -0.005 0.000 0.281 221 S C 1.328 175.936 174.600 0.015 0.000 1.333 221 S CA 0.017 58.228 58.200 0.018 0.000 1.052 221 S CB 0.668 63.892 63.200 0.039 0.000 0.884 221 S HN 0.284 nan 8.310 nan 0.000 0.506 222 R N 2.136 122.643 120.500 0.010 0.000 2.468 222 R HA 0.323 4.660 4.340 -0.005 0.000 0.280 222 R C 0.368 176.676 176.300 0.013 0.000 0.963 222 R CA 0.004 56.110 56.100 0.010 0.000 1.083 222 R CB -0.451 29.851 30.300 0.004 0.000 1.200 222 R HN 0.653 nan 8.270 nan 0.000 0.541 223 A N 1.744 124.574 122.820 0.016 0.000 2.425 223 A HA 0.324 4.641 4.320 -0.005 0.000 0.249 223 A C 0.385 177.978 177.584 0.016 0.000 1.084 223 A CA -0.267 51.779 52.037 0.015 0.000 0.781 223 A CB 0.564 19.572 19.000 0.014 0.000 1.019 223 A HN 0.038 nan 8.150 nan 0.000 0.490 224 R N 0.523 121.033 120.500 0.016 0.000 2.679 224 R HA 0.254 4.591 4.340 -0.005 0.000 0.269 224 R C 0.082 176.389 176.300 0.011 0.000 1.076 224 R CA -0.555 55.556 56.100 0.018 0.000 1.160 224 R CB 0.115 30.430 30.300 0.025 0.000 1.054 224 R HN 0.742 nan 8.270 nan 0.000 0.507 225 L N -1.087 120.138 121.223 0.004 0.000 2.482 225 L HA 0.293 4.630 4.340 -0.005 0.000 0.273 225 L C -0.023 176.842 176.870 -0.007 0.000 1.228 225 L CA 0.457 55.278 54.840 -0.032 0.000 0.827 225 L CB 0.310 42.324 42.059 -0.076 0.000 1.099 225 L HN 0.402 nan 8.230 nan 0.000 0.494 226 T N 1.913 116.433 114.554 -0.056 0.000 2.893 226 T HA 0.571 4.918 4.350 -0.005 0.000 0.293 226 T C -0.788 173.866 174.700 -0.077 0.000 1.027 226 T CA -0.011 62.095 62.100 0.010 0.000 0.988 226 T CB 0.889 69.768 68.868 0.018 0.000 1.043 226 T HN 0.354 nan 8.240 nan 0.000 0.461 227 F N 3.125 123.095 119.950 0.033 0.000 2.361 227 F HA 0.432 4.957 4.527 -0.002 0.000 0.364 227 F C 1.212 177.047 175.800 0.059 0.000 1.120 227 F CA -1.008 57.019 58.000 0.046 0.000 1.102 227 F CB 0.797 39.822 39.000 0.041 0.000 1.183 227 F HN 0.155 nan 8.300 nan 0.000 0.476 228 R N 1.789 122.405 120.500 0.194 0.000 2.774 228 R HA 0.384 4.721 4.340 -0.005 0.000 0.269 228 R C 0.113 176.532 176.300 0.198 0.000 1.068 228 R CA -0.393 55.819 56.100 0.186 0.000 1.180 228 R CB 0.324 30.762 30.300 0.229 0.000 1.077 228 R HN 0.690 nan 8.270 nan 0.000 0.513 229 A N 3.734 126.647 122.820 0.155 0.000 2.565 229 A HA 0.168 4.485 4.320 -0.005 0.000 0.237 229 A C -1.633 176.033 177.584 0.136 0.000 1.053 229 A CA -0.727 51.381 52.037 0.119 0.000 0.755 229 A CB -0.619 18.430 19.000 0.083 0.000 0.980 229 A HN 0.433 nan 8.150 nan 0.000 0.506 230 P HA 0.275 nan 4.420 nan 0.000 0.274 230 P C -0.804 176.559 177.300 0.106 0.000 1.246 230 P CA -0.169 63.023 63.100 0.153 0.000 0.795 230 P CB 0.611 32.408 31.700 0.163 0.000 1.006 231 L N 2.022 123.304 121.223 0.098 0.000 2.275 231 L HA 0.358 4.695 4.340 -0.005 0.000 0.288 231 L C 0.614 177.542 176.870 0.097 0.000 1.046 231 L CA -0.795 54.074 54.840 0.047 0.000 0.805 231 L CB 0.660 42.682 42.059 -0.062 0.000 1.193 231 L HN 0.215 nan 8.230 nan 0.000 0.426 235 E N 1.435 121.718 120.200 0.139 0.000 2.392 235 E HA 0.123 4.470 4.350 -0.005 0.000 0.259 235 E C -0.011 176.628 176.600 0.064 0.000 1.108 235 E CA -0.195 56.252 56.400 0.079 0.000 0.916 235 E CB 0.689 30.417 29.700 0.046 0.000 0.989 235 E HN 0.394 nan 8.360 nan 0.000 0.432 236 T N 1.059 115.634 114.554 0.035 0.000 2.905 236 T HA 0.218 4.565 4.350 -0.005 0.000 0.299 236 T C 1.154 175.843 174.700 -0.018 0.000 1.024 236 T CA 1.029 63.136 62.100 0.011 0.000 1.151 236 T CB 0.088 68.959 68.868 0.004 0.000 0.987 236 T HN 0.692 nan 8.240 nan 0.000 0.535 237 G N 2.478 111.254 108.800 -0.041 0.000 2.155 237 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.257 237 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.257 237 G C 0.261 175.066 174.900 -0.158 0.000 0.983 237 G CA 0.309 45.355 45.100 -0.089 0.000 0.676 237 G HN 1.124 nan 8.290 nan 0.000 0.528 238 S N -1.020 114.611 115.700 -0.114 0.000 2.473 238 S HA 0.665 5.132 4.470 -0.005 0.000 0.307 238 S C 1.184 175.729 174.600 -0.091 0.000 1.094 238 S CA -0.300 57.821 58.200 -0.131 0.000 1.070 238 S CB 1.039 64.221 63.200 -0.030 0.000 1.019 238 S HN 0.244 nan 8.310 nan 0.000 0.480 239 H N 2.856 121.870 119.070 -0.094 0.000 2.436 239 H HA 0.324 4.876 4.556 -0.005 0.000 0.294 239 H C 1.402 176.648 175.328 -0.137 0.000 1.048 239 H CA 1.042 56.985 56.048 -0.174 0.000 1.353 239 H CB -0.627 29.055 29.762 -0.132 0.000 1.414 239 H HN 0.750 nan 8.280 nan 0.000 0.536 240 A N 0.918 123.780 122.820 0.071 0.000 2.366 240 A HA 0.293 4.610 4.320 -0.005 0.000 0.249 240 A C -0.330 177.257 177.584 0.005 0.000 1.084 240 A CA -0.349 51.702 52.037 0.024 0.000 0.794 240 A CB -0.230 18.807 19.000 0.063 0.000 1.034 240 A HN 0.061 nan 8.150 nan 0.000 0.491 241 F N 0.408 120.408 119.950 0.082 0.000 2.450 241 F HA 0.306 4.829 4.527 -0.006 0.000 0.339 241 F C 1.788 177.559 175.800 -0.049 0.000 1.146 241 F CA 0.527 58.453 58.000 -0.123 0.000 1.267 241 F CB 0.555 39.458 39.000 -0.161 0.000 1.178 241 F HN 0.667 nan 8.300 nan 0.000 0.585 242 T N 0.455 115.083 114.554 0.124 0.000 2.932 242 T HA 0.066 4.413 4.350 -0.005 0.000 0.312 242 T C -1.900 172.867 174.700 0.112 0.000 1.071 242 T CA -1.231 60.930 62.100 0.102 0.000 1.128 242 T CB 0.735 69.655 68.868 0.087 0.000 0.984 242 T HN 0.316 nan 8.240 nan 0.000 0.549 243 P HA -0.154 nan 4.420 nan 0.000 0.217 243 P C 1.197 178.582 177.300 0.141 0.000 1.162 243 P CA 0.928 64.095 63.100 0.112 0.000 0.901 243 P CB -0.121 31.642 31.700 0.104 0.000 0.793 244 F N -0.006 119.943 119.950 -0.001 0.000 2.113 244 F HA -0.152 4.372 4.527 -0.006 0.000 0.297 244 F C 2.040 177.809 175.800 -0.052 0.000 1.103 244 F CA 1.151 59.139 58.000 -0.020 0.000 1.248 244 F CB -1.062 37.922 39.000 -0.026 0.000 0.999 244 F HN -0.306 nan 8.300 nan 0.000 0.475 245 V N 0.439 120.245 119.914 -0.179 0.000 2.332 245 V HA -0.324 3.793 4.120 -0.005 0.000 0.248 245 V C 2.137 178.045 176.094 -0.311 0.000 1.055 245 V CA 2.293 64.397 62.300 -0.328 0.000 1.038 245 V CB -0.833 30.878 31.823 -0.187 0.000 0.651 245 V HN 0.317 nan 8.190 nan 0.000 0.450 246 D N -0.014 120.305 120.400 -0.135 0.000 2.104 246 D HA -0.199 4.438 4.640 -0.005 0.000 0.194 246 D C 1.832 178.056 176.300 -0.127 0.000 0.994 246 D CA 1.450 55.393 54.000 -0.096 0.000 0.830 246 D CB -0.129 40.703 40.800 0.054 0.000 0.959 246 D HN 0.400 nan 8.370 nan 0.000 0.452 247 D N -0.327 120.010 120.400 -0.105 0.000 2.123 247 D HA -0.128 4.509 4.640 -0.005 0.000 0.196 247 D C 2.295 178.490 176.300 -0.174 0.000 0.992 247 D CA 0.559 54.504 54.000 -0.092 0.000 0.833 247 D CB -0.293 40.504 40.800 -0.006 0.000 0.954 247 D HN 0.318 nan 8.370 nan 0.000 0.455 248 L N 0.628 121.658 121.223 -0.322 0.000 2.017 248 L HA -0.186 4.151 4.340 -0.005 0.000 0.208 248 L C 2.072 178.788 176.870 -0.256 0.000 1.073 248 L CA 0.944 55.584 54.840 -0.334 0.000 0.745 248 L CB -0.500 41.255 42.059 -0.506 0.000 0.894 248 L HN -0.031 nan 8.230 nan 0.000 0.432 249 N N 0.537 119.060 118.700 -0.294 0.000 2.205 249 N HA -0.172 4.565 4.740 -0.005 0.000 0.186 249 N C 1.158 176.559 175.510 -0.180 0.000 1.015 249 N CA 1.258 54.139 53.050 -0.280 0.000 0.862 249 N CB -0.368 37.867 38.487 -0.420 0.000 0.986 249 N HN 0.361 nan 8.380 nan 0.000 0.429 250 N N -0.946 117.669 118.700 -0.141 0.000 2.235 250 N HA 0.218 4.955 4.740 -0.005 0.000 0.209 250 N C 0.554 176.019 175.510 -0.076 0.000 1.122 250 N CA 0.394 53.391 53.050 -0.087 0.000 0.845 250 N CB 0.645 39.099 38.487 -0.055 0.000 1.004 250 N HN 0.180 nan 8.380 nan 0.000 0.499 251 G N 0.976 109.718 108.800 -0.096 0.000 2.168 251 G HA2 -0.364 3.593 3.960 -0.005 0.000 0.257 251 G HA3 -0.364 3.593 3.960 -0.005 0.000 0.257 251 G C 1.018 175.883 174.900 -0.058 0.000 0.997 251 G CA 0.211 45.260 45.100 -0.084 0.000 0.708 251 G HN 0.393 nan 8.290 nan 0.000 0.520 252 R N -0.238 120.231 120.500 -0.051 0.000 2.300 252 R HA 0.530 4.867 4.340 -0.005 0.000 0.199 252 R C 1.033 177.333 176.300 0.001 0.000 0.920 252 R CA 1.007 57.095 56.100 -0.020 0.000 1.046 252 R CB 0.372 30.667 30.300 -0.009 0.000 0.984 252 R HN 0.811 nan 8.270 nan 0.000 0.493 253 A N 0.113 122.926 122.820 -0.012 0.000 2.612 253 A HA 0.750 5.067 4.320 -0.005 0.000 0.293 253 A C -1.562 176.036 177.584 0.022 0.000 1.075 253 A CA -0.660 51.400 52.037 0.039 0.000 0.680 253 A CB 1.397 20.467 19.000 0.117 0.000 1.279 253 A HN 0.123 nan 8.150 nan 0.000 0.411 254 A N -0.118 122.754 122.820 0.088 0.000 2.299 254 A HA 0.729 5.046 4.320 -0.005 0.000 0.332 254 A C -1.331 176.406 177.584 0.254 0.000 1.131 254 A CA -0.404 51.691 52.037 0.097 0.000 0.844 254 A CB 0.864 19.897 19.000 0.054 0.000 1.251 254 A HN 1.719 nan 8.150 nan 0.000 0.486 255 Y N 1.354 121.706 120.300 0.086 0.000 2.402 255 Y HA 0.586 5.132 4.550 -0.006 0.000 0.332 255 Y C 0.129 176.099 175.900 0.117 0.000 0.960 255 Y CA -1.101 57.117 58.100 0.195 0.000 1.228 255 Y CB 0.415 38.962 38.460 0.144 0.000 1.120 255 Y HN 0.874 nan 8.280 nan 0.000 0.491 256 A N 6.544 129.270 122.820 -0.158 0.000 2.279 256 A HA 0.655 4.972 4.320 -0.005 0.000 0.303 256 A C 0.058 177.425 177.584 -0.362 0.000 1.108 256 A CA -0.822 51.096 52.037 -0.198 0.000 0.830 256 A CB 0.611 19.572 19.000 -0.065 0.000 1.106 256 A HN 0.899 nan 8.150 nan 0.000 0.493 257 R N 0.352 120.719 120.500 -0.222 0.000 2.726 257 R HA 0.067 4.404 4.340 -0.005 0.000 0.272 257 R C 0.653 176.880 176.300 -0.122 0.000 1.097 257 R CA -0.528 55.461 56.100 -0.184 0.000 1.198 257 R CB 0.235 30.477 30.300 -0.096 0.000 1.114 257 R HN 0.794 nan 8.270 nan 0.000 0.550 258 N N -0.292 118.357 118.700 -0.085 0.000 2.149 258 N HA -0.096 4.641 4.740 -0.005 0.000 0.188 258 N C 0.369 175.860 175.510 -0.032 0.000 1.019 258 N CA 1.069 54.092 53.050 -0.045 0.000 0.857 258 N CB 0.114 38.588 38.487 -0.022 0.000 0.997 258 N HN 0.149 nan 8.380 nan 0.000 0.426 259 V N 0.000 119.897 119.914 -0.028 0.000 2.409 259 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 259 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 259 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 259 V HN 0.000 nan 8.190 nan 0.000 0.556