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 3brq_1_B DATA FIRST_RESID 17 DATA SEQUENCE TQTLGLVVTN TLYHGIYFSE LLFHAARXAE EKGRQLLLAD GKHSAEEERQ DATA SEQUENCE AIQYLLDLRC DAIXIYPRFL SVDEIDDIID AHSQPIXVLN RRLRKNSSHS DATA SEQUENCE VWCDHKQTSF NAVAELINAG HQEIAFLTGS XDSPTSIERL AGYKDALAQH DATA SEQUENCE GIALNEKLIA NGKWTPASGA EGVEXLLERG AKFSALVASN DDXAIGAXKA DATA SEQUENCE LHERGVAVPE QVSVIGFDDI AIAPYTVPAL SSVKIPVTEX IQEIIGRLIF DATA SEQUENCE XLDGGDFSPP KTFSGKLIRR DSLIAPS 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.691 174.700 -0.015 0.000 1.109 17 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 17 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 18 Q N 1.576 121.367 119.800 -0.015 0.000 2.230 18 Q HA 0.638 4.978 4.340 -0.000 0.000 0.253 18 Q C -0.733 175.257 176.000 -0.017 0.000 0.919 18 Q CA -0.668 55.125 55.803 -0.016 0.000 0.908 18 Q CB 1.880 30.608 28.738 -0.016 0.000 1.245 18 Q HN 0.604 nan 8.270 nan 0.000 0.437 19 T N 2.316 116.859 114.554 -0.019 0.000 2.824 19 T HA 0.456 4.806 4.350 -0.000 0.000 0.282 19 T C -0.695 173.995 174.700 -0.017 0.000 0.993 19 T CA -0.564 61.524 62.100 -0.019 0.000 0.967 19 T CB 0.688 69.540 68.868 -0.026 0.000 0.960 19 T HN 0.348 nan 8.240 nan 0.000 0.441 20 L N 2.764 123.980 121.223 -0.012 0.000 2.272 20 L HA 0.625 4.965 4.340 -0.000 0.000 0.289 20 L C 0.804 177.672 176.870 -0.002 0.000 1.032 20 L CA -0.499 54.337 54.840 -0.006 0.000 0.810 20 L CB 1.006 43.064 42.059 -0.003 0.000 1.205 20 L HN 0.769 nan 8.230 nan 0.000 0.422 21 G N 4.485 113.284 108.800 -0.001 0.000 2.332 21 G HA2 0.579 4.539 3.960 -0.000 0.000 0.310 21 G HA3 0.579 4.539 3.960 -0.000 0.000 0.310 21 G C -1.094 173.818 174.900 0.020 0.000 1.123 21 G CA -0.410 44.692 45.100 0.005 0.000 0.873 21 G HN 0.220 nan 8.290 nan 0.000 0.460 22 L N 2.056 123.299 121.223 0.034 0.000 2.341 22 L HA 0.541 4.881 4.340 -0.000 0.000 0.278 22 L C -0.116 176.780 176.870 0.044 0.000 1.005 22 L CA -1.080 53.785 54.840 0.041 0.000 0.818 22 L CB 2.018 44.109 42.059 0.053 0.000 1.259 22 L HN 0.250 nan 8.230 nan 0.000 0.418 23 V N 4.039 123.972 119.914 0.032 0.000 2.444 23 V HA 0.721 4.841 4.120 -0.000 0.000 0.294 23 V C -0.582 175.490 176.094 -0.037 0.000 1.022 23 V CA -0.625 61.688 62.300 0.022 0.000 0.850 23 V CB 2.195 34.039 31.823 0.035 0.000 0.992 23 V HN 0.453 nan 8.190 nan 0.000 0.426 24 V N 3.303 123.153 119.914 -0.106 0.000 2.623 24 V HA 0.387 4.507 4.120 -0.000 0.000 0.304 24 V C 0.171 176.138 176.094 -0.211 0.000 1.054 24 V CA -0.612 61.500 62.300 -0.314 0.000 0.882 24 V CB 2.452 33.850 31.823 -0.709 0.000 1.002 24 V HN 0.869 nan 8.190 nan 0.000 0.424 25 T N 2.796 117.220 114.554 -0.217 0.000 2.940 25 T HA 0.025 4.375 4.350 -0.000 0.000 0.309 25 T C 0.654 175.363 174.700 0.015 0.000 1.056 25 T CA 0.206 62.253 62.100 -0.087 0.000 1.137 25 T CB 0.062 68.842 68.868 -0.147 0.000 0.976 25 T HN 0.701 nan 8.240 nan 0.000 0.547 26 N N 2.885 121.633 118.700 0.081 0.000 3.178 26 N HA 0.095 4.834 4.740 -0.000 0.000 0.300 26 N C -0.107 175.509 175.510 0.177 0.000 1.242 26 N CA -0.384 52.776 53.050 0.183 0.000 1.192 26 N CB -0.235 38.372 38.487 0.201 0.000 1.463 26 N HN 0.689 nan 8.380 nan 0.000 0.539 27 T N -1.634 112.921 114.554 0.001 0.000 2.945 27 T HA 0.263 4.612 4.350 -0.000 0.000 0.286 27 T C 1.076 175.741 174.700 -0.058 0.000 1.025 27 T CA -0.905 61.139 62.100 -0.093 0.000 1.039 27 T CB 1.483 70.116 68.868 -0.392 0.000 1.068 27 T HN 0.122 nan 8.240 nan 0.000 0.497 28 L N 0.436 121.684 121.223 0.041 0.000 2.131 28 L HA 0.319 4.659 4.340 -0.000 0.000 0.206 28 L C 0.321 177.232 176.870 0.068 0.000 1.087 28 L CA 1.083 55.985 54.840 0.103 0.000 0.767 28 L CB -0.560 41.589 42.059 0.150 0.000 0.917 28 L HN 0.789 nan 8.230 nan 0.000 0.441 29 Y N -0.321 119.824 120.300 -0.259 0.000 2.446 29 Y HA 0.521 5.071 4.550 -0.000 0.000 0.338 29 Y C -0.953 174.563 175.900 -0.641 0.000 1.055 29 Y CA -0.939 56.892 58.100 -0.450 0.000 1.101 29 Y CB 0.911 38.784 38.460 -0.979 0.000 1.221 29 Y HN 0.159 nan 8.280 nan 0.000 0.460 30 H N 2.470 120.902 119.070 -1.064 0.000 2.589 30 H HA 0.327 4.883 4.556 -0.000 0.000 0.351 30 H C 0.816 175.438 175.328 -1.177 0.000 1.074 30 H CA -0.031 55.535 56.048 -0.803 0.000 1.203 30 H CB 2.180 31.787 29.762 -0.258 0.000 1.558 30 H HN 0.917 nan 8.280 nan 0.000 0.522 31 G N 3.185 111.645 108.800 -0.567 0.000 2.475 31 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 31 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 31 G C 0.388 175.252 174.900 -0.060 0.000 1.125 31 G CA 0.621 45.559 45.100 -0.271 0.000 0.755 31 G HN 0.417 nan 8.290 nan 0.000 0.565 32 I N 0.469 121.065 120.570 0.044 0.000 2.328 32 I HA 0.203 4.372 4.170 -0.000 0.000 0.287 32 I C -0.407 175.795 176.117 0.141 0.000 1.012 32 I CA -2.233 59.081 61.300 0.024 0.000 1.195 32 I CB 0.253 38.126 38.000 -0.211 0.000 1.350 32 I HN 0.040 nan 8.210 nan 0.000 0.464 33 Y N 6.933 127.233 120.300 0.001 0.000 2.865 33 Y HA -0.208 4.341 4.550 -0.000 0.000 0.338 33 Y C 0.766 176.744 175.900 0.130 0.000 1.269 33 Y CA 0.509 58.632 58.100 0.039 0.000 1.585 33 Y CB 0.212 38.702 38.460 0.050 0.000 1.224 33 Y HN 0.501 nan 8.280 nan 0.000 0.554 34 F N 4.062 123.974 119.950 -0.064 0.000 2.163 34 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 34 F C 2.271 177.836 175.800 -0.391 0.000 1.094 34 F CA 1.797 59.635 58.000 -0.270 0.000 1.290 34 F CB -0.973 37.793 39.000 -0.390 0.000 1.017 34 F HN 0.551 nan 8.300 nan 0.000 0.483 35 S N -0.622 114.670 115.700 -0.679 0.000 2.406 35 S HA -0.166 4.303 4.470 -0.000 0.000 0.228 35 S C 2.003 176.324 174.600 -0.466 0.000 1.020 35 S CA 1.048 58.872 58.200 -0.628 0.000 0.965 35 S CB -0.816 62.027 63.200 -0.595 0.000 0.798 35 S HN 0.565 nan 8.310 nan 0.000 0.488 36 E N 1.079 120.866 120.200 -0.688 0.000 2.051 36 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 36 E C 2.140 178.794 176.600 0.089 0.000 0.991 36 E CA 1.601 57.903 56.400 -0.163 0.000 0.799 36 E CB -0.298 29.412 29.700 0.017 0.000 0.748 36 E HN 0.681 nan 8.360 nan 0.000 0.449 37 L N 0.050 121.302 121.223 0.049 0.000 2.083 37 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 37 L C 2.241 179.175 176.870 0.107 0.000 1.083 37 L CA 1.410 56.312 54.840 0.103 0.000 0.752 37 L CB -0.814 41.282 42.059 0.062 0.000 0.899 37 L HN 0.108 nan 8.230 nan 0.000 0.433 38 L N -1.124 120.163 121.223 0.107 0.000 2.093 38 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 38 L C 2.346 179.232 176.870 0.028 0.000 1.085 38 L CA 1.543 56.436 54.840 0.088 0.000 0.755 38 L CB -0.902 41.187 42.059 0.051 0.000 0.904 38 L HN 0.397 nan 8.230 nan 0.000 0.435 39 F N -0.304 119.553 119.950 -0.155 0.000 2.102 39 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 39 F C 2.588 178.242 175.800 -0.243 0.000 1.105 39 F CA 2.010 59.866 58.000 -0.240 0.000 1.239 39 F CB -0.471 38.309 39.000 -0.367 0.000 0.991 39 F HN 0.273 nan 8.300 nan 0.000 0.474 40 H N -0.344 118.621 119.070 -0.176 0.000 2.403 40 H HA 0.111 4.667 4.556 -0.000 0.000 0.298 40 H C 2.396 177.604 175.328 -0.201 0.000 1.059 40 H CA 1.090 56.981 56.048 -0.262 0.000 1.363 40 H CB -0.832 28.875 29.762 -0.092 0.000 1.410 40 H HN 0.382 nan 8.280 nan 0.000 0.528 41 A N 1.571 124.385 122.820 -0.010 0.000 1.892 41 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 41 A C 2.716 180.254 177.584 -0.077 0.000 1.188 41 A CA 2.110 54.129 52.037 -0.030 0.000 0.631 41 A CB -0.924 18.079 19.000 0.005 0.000 0.822 41 A HN 0.433 nan 8.150 nan 0.000 0.447 42 A N -0.581 122.172 122.820 -0.113 0.000 1.877 42 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 42 A C 1.708 179.186 177.584 -0.177 0.000 1.186 42 A CA 1.602 53.567 52.037 -0.119 0.000 0.620 42 A CB -0.385 18.553 19.000 -0.103 0.000 0.822 42 A HN 0.480 nan 8.150 nan 0.000 0.443 46 E N 0.871 121.037 120.200 -0.056 0.000 2.058 46 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 46 E C 1.597 178.173 176.600 -0.040 0.000 0.997 46 E CA 1.716 58.087 56.400 -0.048 0.000 0.801 46 E CB -0.161 29.503 29.700 -0.060 0.000 0.746 46 E HN 0.719 nan 8.360 nan 0.000 0.450 47 E N -0.113 120.059 120.200 -0.047 0.000 2.110 47 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 47 E C 1.633 178.218 176.600 -0.025 0.000 0.988 47 E CA 0.744 57.123 56.400 -0.035 0.000 0.804 47 E CB 0.112 29.789 29.700 -0.038 0.000 0.745 47 E HN 0.073 nan 8.360 nan 0.000 0.458 48 K N -0.279 120.106 120.400 -0.025 0.000 2.458 48 K HA 0.074 4.393 4.320 -0.000 0.000 0.194 48 K C 0.875 177.466 176.600 -0.014 0.000 1.024 48 K CA 0.602 56.880 56.287 -0.016 0.000 1.108 48 K CB 0.746 33.238 32.500 -0.012 0.000 0.846 48 K HN 0.271 nan 8.250 nan 0.000 0.518 49 G N 2.080 110.870 108.800 -0.017 0.000 2.160 49 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 49 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 49 G C -0.114 174.777 174.900 -0.014 0.000 1.008 49 G CA 0.153 45.244 45.100 -0.015 0.000 0.724 49 G HN 0.233 nan 8.290 nan 0.000 0.514 50 R N 0.078 120.568 120.500 -0.017 0.000 2.486 50 R HA 0.630 4.970 4.340 -0.000 0.000 0.286 50 R C 0.391 176.680 176.300 -0.017 0.000 0.999 50 R CA -0.543 55.547 56.100 -0.016 0.000 0.993 50 R CB 0.575 30.866 30.300 -0.015 0.000 1.084 50 R HN 0.234 nan 8.270 nan 0.000 0.487 51 Q N 1.405 121.196 119.800 -0.016 0.000 2.299 51 Q HA 0.285 4.625 4.340 -0.000 0.000 0.246 51 Q C -0.729 175.263 176.000 -0.013 0.000 0.935 51 Q CA -0.619 55.176 55.803 -0.014 0.000 0.887 51 Q CB 1.521 30.251 28.738 -0.014 0.000 1.223 51 Q HN 0.337 nan 8.270 nan 0.000 0.439 52 L N 2.613 123.830 121.223 -0.010 0.000 2.329 52 L HA 0.504 4.844 4.340 -0.000 0.000 0.279 52 L C -1.426 175.446 176.870 0.003 0.000 1.014 52 L CA -0.252 54.586 54.840 -0.004 0.000 0.814 52 L CB 1.092 43.147 42.059 -0.006 0.000 1.257 52 L HN 0.499 nan 8.230 nan 0.000 0.424 53 L N 5.688 126.916 121.223 0.009 0.000 2.381 53 L HA 0.517 4.857 4.340 -0.000 0.000 0.274 53 L C -1.260 175.634 176.870 0.041 0.000 0.988 53 L CA -0.777 54.075 54.840 0.019 0.000 0.824 53 L CB 2.028 44.087 42.059 -0.000 0.000 1.263 53 L HN 0.528 nan 8.230 nan 0.000 0.410 54 L N 3.887 125.148 121.223 0.064 0.000 2.313 54 L HA 0.817 5.157 4.340 -0.000 0.000 0.283 54 L C -0.333 176.603 176.870 0.110 0.000 1.013 54 L CA -0.024 54.870 54.840 0.090 0.000 0.816 54 L CB 1.570 43.701 42.059 0.120 0.000 1.236 54 L HN 0.616 nan 8.230 nan 0.000 0.419 55 A N 3.366 126.256 122.820 0.116 0.000 2.304 55 A HA 0.456 4.776 4.320 -0.000 0.000 0.323 55 A C -0.720 176.928 177.584 0.106 0.000 1.195 55 A CA -0.636 51.488 52.037 0.145 0.000 0.826 55 A CB 0.522 19.655 19.000 0.222 0.000 1.184 55 A HN 0.743 nan 8.150 nan 0.000 0.496 56 D N 2.322 122.779 120.400 0.095 0.000 2.451 56 D HA 0.189 4.829 4.640 -0.000 0.000 0.254 56 D C 1.381 177.712 176.300 0.052 0.000 1.204 56 D CA 1.194 55.241 54.000 0.078 0.000 0.896 56 D CB 0.851 41.691 40.800 0.066 0.000 1.136 56 D HN 0.513 nan 8.370 nan 0.000 0.499 57 G N 3.460 112.283 108.800 0.039 0.000 2.920 57 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.208 57 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.208 57 G C 0.801 175.726 174.900 0.042 0.000 1.159 57 G CA 0.532 45.652 45.100 0.032 0.000 0.784 57 G HN 0.713 nan 8.290 nan 0.000 0.535 58 K N -1.712 118.724 120.400 0.059 0.000 2.679 58 K HA -0.300 4.020 4.320 -0.000 0.000 0.152 58 K C 0.346 177.028 176.600 0.137 0.000 1.072 58 K CA 1.510 57.850 56.287 0.089 0.000 0.373 58 K CB -0.882 31.648 32.500 0.050 0.000 0.710 58 K HN 0.270 nan 8.250 nan 0.000 0.730 59 H N 0.668 119.732 119.070 -0.010 0.000 3.407 59 H HA 0.272 4.828 4.556 0.000 0.000 0.222 59 H C -1.459 173.577 175.328 -0.487 0.000 1.357 59 H CA 0.688 56.710 56.048 -0.044 0.000 1.145 59 H CB 0.237 29.983 29.762 -0.027 0.000 2.622 59 H HN 0.523 nan 8.280 nan 0.000 0.556 60 S N -1.560 113.901 115.700 -0.399 0.000 2.611 60 S HA 0.568 5.038 4.470 -0.000 0.000 0.268 60 S C 0.924 175.429 174.600 -0.159 0.000 1.156 60 S CA -0.241 57.580 58.200 -0.631 0.000 0.817 60 S CB 1.315 64.316 63.200 -0.333 0.000 1.122 60 S HN 0.086 nan 8.310 nan 0.000 0.466 61 A N 0.984 123.782 122.820 -0.036 0.000 1.883 61 A HA -0.075 4.244 4.320 -0.000 0.000 0.217 61 A C 1.976 179.584 177.584 0.041 0.000 1.186 61 A CA 2.382 54.476 52.037 0.095 0.000 0.624 61 A CB -1.443 17.618 19.000 0.102 0.000 0.822 61 A HN 1.044 nan 8.150 nan 0.000 0.444 62 E N 0.266 120.466 120.200 0.000 0.000 2.085 62 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 62 E C 1.814 178.418 176.600 0.006 0.000 0.994 62 E CA 2.045 58.447 56.400 0.003 0.000 0.801 62 E CB -0.309 29.383 29.700 -0.013 0.000 0.743 62 E HN 0.726 nan 8.360 nan 0.000 0.453 63 E N -0.272 119.924 120.200 -0.008 0.000 2.158 63 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 63 E C 1.989 178.603 176.600 0.025 0.000 0.982 63 E CA 0.878 57.278 56.400 0.000 0.000 0.823 63 E CB -0.001 29.692 29.700 -0.012 0.000 0.766 63 E HN 0.390 nan 8.360 nan 0.000 0.468 64 E N 0.679 120.904 120.200 0.043 0.000 2.051 64 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 64 E C 2.133 178.766 176.600 0.055 0.000 0.991 64 E CA 0.764 57.199 56.400 0.057 0.000 0.799 64 E CB -0.067 29.682 29.700 0.083 0.000 0.748 64 E HN 0.082 nan 8.360 nan 0.000 0.449 65 R N 1.104 121.637 120.500 0.055 0.000 2.083 65 R HA -0.220 4.119 4.340 -0.000 0.000 0.237 65 R C 2.157 178.494 176.300 0.061 0.000 1.137 65 R CA 1.792 57.927 56.100 0.058 0.000 0.951 65 R CB -0.063 30.272 30.300 0.057 0.000 0.851 65 R HN 0.236 nan 8.270 nan 0.000 0.434 66 Q N -0.522 119.309 119.800 0.052 0.000 2.170 66 Q HA -0.095 4.244 4.340 -0.000 0.000 0.203 66 Q C 2.055 178.107 176.000 0.087 0.000 0.976 66 Q CA 1.516 57.353 55.803 0.058 0.000 0.858 66 Q CB -0.033 28.721 28.738 0.026 0.000 0.907 66 Q HN 0.454 nan 8.270 nan 0.000 0.433 67 A N 0.581 123.447 122.820 0.076 0.000 1.969 67 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 67 A C 1.969 179.634 177.584 0.135 0.000 1.169 67 A CA 0.849 52.958 52.037 0.120 0.000 0.635 67 A CB -0.427 18.622 19.000 0.081 0.000 0.810 67 A HN 0.274 nan 8.150 nan 0.000 0.445 68 I N -0.955 119.659 120.570 0.073 0.000 2.113 68 I HA -0.285 3.885 4.170 -0.000 0.000 0.238 68 I C 2.749 178.868 176.117 0.003 0.000 1.070 68 I CA 1.802 63.115 61.300 0.021 0.000 1.332 68 I CB -0.306 37.688 38.000 -0.010 0.000 1.044 68 I HN 0.335 nan 8.210 nan 0.000 0.402 69 Q N 0.273 120.096 119.800 0.038 0.000 2.096 69 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 69 Q C 2.082 178.139 176.000 0.095 0.000 0.982 69 Q CA 1.963 57.802 55.803 0.061 0.000 0.850 69 Q CB -0.649 28.154 28.738 0.108 0.000 0.901 69 Q HN 0.537 nan 8.270 nan 0.000 0.422 70 Y N 0.178 120.481 120.300 0.005 0.000 2.081 70 Y HA -0.258 4.292 4.550 0.000 0.000 0.280 70 Y C 1.732 177.633 175.900 0.001 0.000 1.163 70 Y CA 2.023 60.128 58.100 0.008 0.000 1.135 70 Y CB -0.479 37.987 38.460 0.011 0.000 0.970 70 Y HN 0.174 nan 8.280 nan 0.000 0.498 71 L N -0.634 120.544 121.223 -0.076 0.000 2.083 71 L HA -0.256 4.084 4.340 -0.000 0.000 0.209 71 L C 2.528 179.307 176.870 -0.152 0.000 1.083 71 L CA 1.209 55.943 54.840 -0.175 0.000 0.752 71 L CB -0.657 41.369 42.059 -0.055 0.000 0.899 71 L HN 0.307 nan 8.230 nan 0.000 0.433 72 L N -0.467 120.696 121.223 -0.100 0.000 2.083 72 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 72 L C 1.879 178.708 176.870 -0.069 0.000 1.083 72 L CA 1.089 55.882 54.840 -0.079 0.000 0.752 72 L CB -0.611 41.402 42.059 -0.077 0.000 0.899 72 L HN 0.286 nan 8.230 nan 0.000 0.433 73 D N -0.105 120.248 120.400 -0.078 0.000 2.347 73 D HA -0.021 4.619 4.640 -0.000 0.000 0.215 73 D C 1.962 178.186 176.300 -0.128 0.000 0.976 73 D CA 0.785 54.746 54.000 -0.065 0.000 0.884 73 D CB 0.137 40.924 40.800 -0.021 0.000 0.915 73 D HN 0.320 nan 8.370 nan 0.000 0.526 74 L N -0.302 120.792 121.223 -0.215 0.000 2.611 74 L HA 0.234 4.574 4.340 -0.000 0.000 0.229 74 L C 0.704 177.502 176.870 -0.120 0.000 1.137 74 L CA -0.153 54.562 54.840 -0.209 0.000 0.901 74 L CB 0.035 41.897 42.059 -0.328 0.000 1.098 74 L HN -0.078 nan 8.230 nan 0.000 0.456 75 R N 0.025 120.471 120.500 -0.089 0.000 3.531 75 R HA -0.170 4.170 4.340 -0.000 0.000 0.280 75 R C -0.223 176.045 176.300 -0.054 0.000 1.130 75 R CA -0.064 56.002 56.100 -0.056 0.000 0.757 75 R CB -1.897 28.379 30.300 -0.040 0.000 1.218 75 R HN 0.364 nan 8.270 nan 0.000 0.454 76 C N 0.581 119.842 119.300 -0.066 0.000 2.611 76 C HA 0.005 4.464 4.460 -0.000 0.000 0.416 76 C C 1.866 176.837 174.990 -0.032 0.000 1.366 76 C CA -0.386 58.603 59.018 -0.048 0.000 1.761 76 C CB 0.373 28.082 27.740 -0.051 0.000 2.619 76 C HN 0.474 nan 8.230 nan 0.000 0.606 77 D N 0.993 121.380 120.400 -0.022 0.000 2.271 77 D HA 0.139 4.778 4.640 -0.000 0.000 0.206 77 D C 0.627 176.925 176.300 -0.003 0.000 0.967 77 D CA 0.907 54.899 54.000 -0.013 0.000 0.867 77 D CB 0.359 41.150 40.800 -0.015 0.000 0.960 77 D HN 0.717 nan 8.370 nan 0.000 0.509 78 A N 0.447 123.266 122.820 -0.002 0.000 2.572 78 A HA 0.591 4.911 4.320 -0.000 0.000 0.295 78 A C -0.947 176.644 177.584 0.012 0.000 1.072 78 A CA -0.607 51.438 52.037 0.014 0.000 0.691 78 A CB 1.933 20.941 19.000 0.013 0.000 1.291 78 A HN -0.091 nan 8.150 nan 0.000 0.404 82 Y N 10.262 130.535 120.300 -0.045 0.000 2.854 82 Y HA 0.743 5.293 4.550 -0.000 0.000 0.330 82 Y C -2.806 173.064 175.900 -0.049 0.000 1.037 82 Y CA -3.134 54.931 58.100 -0.059 0.000 1.263 82 Y CB 0.532 38.915 38.460 -0.129 0.000 1.120 82 Y HN 0.380 nan 8.280 nan 0.000 0.532 83 P HA 0.407 nan 4.420 nan 0.000 0.296 83 P C 0.049 177.320 177.300 -0.048 0.000 1.301 83 P CA -0.452 62.661 63.100 0.022 0.000 0.862 83 P CB 2.599 34.341 31.700 0.071 0.000 1.046 84 R N 1.779 122.149 120.500 -0.217 0.000 2.075 84 R HA 0.111 4.451 4.340 -0.000 0.000 0.220 84 R C 1.163 177.194 176.300 -0.448 0.000 1.118 84 R CA 1.237 57.071 56.100 -0.444 0.000 0.986 84 R CB -0.310 29.455 30.300 -0.891 0.000 0.884 84 R HN 0.304 nan 8.270 nan 0.000 0.439 85 F N 0.754 120.684 119.950 -0.034 0.000 2.374 85 F HA 0.226 4.753 4.527 0.000 0.000 0.291 85 F C 0.675 176.482 175.800 0.012 0.000 1.084 85 F CA -0.228 57.767 58.000 -0.008 0.000 1.413 85 F CB -0.064 38.925 39.000 -0.019 0.000 1.099 85 F HN -0.135 nan 8.300 nan 0.000 0.534 86 L N 1.604 122.927 121.223 0.166 0.000 2.525 86 L HA 0.031 4.370 4.340 -0.000 0.000 0.278 86 L C 0.953 177.869 176.870 0.076 0.000 1.218 86 L CA -0.404 54.502 54.840 0.109 0.000 0.878 86 L CB 0.213 42.322 42.059 0.084 0.000 1.127 86 L HN 0.145 nan 8.230 nan 0.000 0.492 87 S N 1.967 117.705 115.700 0.063 0.000 2.585 87 S HA 0.135 4.605 4.470 -0.000 0.000 0.273 87 S C 1.279 175.893 174.600 0.023 0.000 1.339 87 S CA -0.944 57.281 58.200 0.042 0.000 1.028 87 S CB 1.497 64.718 63.200 0.035 0.000 0.906 87 S HN 0.369 nan 8.310 nan 0.000 0.528 88 V N 1.679 121.597 119.914 0.006 0.000 2.250 88 V HA -0.268 3.852 4.120 -0.000 0.000 0.253 88 V C 2.275 178.355 176.094 -0.024 0.000 1.065 88 V CA 2.631 64.919 62.300 -0.019 0.000 1.039 88 V CB -0.918 30.878 31.823 -0.045 0.000 0.647 88 V HN 0.912 nan 8.190 nan 0.000 0.446 89 D N -0.760 119.629 120.400 -0.019 0.000 2.117 89 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 89 D C 2.201 178.494 176.300 -0.012 0.000 0.987 89 D CA 1.365 55.352 54.000 -0.021 0.000 0.829 89 D CB -0.243 40.548 40.800 -0.015 0.000 0.961 89 D HN 0.600 nan 8.370 nan 0.000 0.460 90 E N 0.180 120.383 120.200 0.005 0.000 2.085 90 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 90 E C 2.331 178.941 176.600 0.016 0.000 0.994 90 E CA 0.574 56.983 56.400 0.016 0.000 0.801 90 E CB -0.076 29.644 29.700 0.033 0.000 0.743 90 E HN 0.318 nan 8.360 nan 0.000 0.453 91 I N 1.397 121.974 120.570 0.012 0.000 2.226 91 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 91 I C 1.991 178.096 176.117 -0.020 0.000 1.100 91 I CA 1.008 62.313 61.300 0.009 0.000 1.374 91 I CB -0.219 37.788 38.000 0.012 0.000 1.057 91 I HN 0.009 nan 8.210 nan 0.000 0.413 92 D N 0.863 121.235 120.400 -0.046 0.000 2.149 92 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 92 D C 1.741 178.002 176.300 -0.066 0.000 0.990 92 D CA 1.333 55.282 54.000 -0.084 0.000 0.839 92 D CB -0.257 40.490 40.800 -0.088 0.000 0.948 92 D HN 0.327 nan 8.370 nan 0.000 0.460 93 D N 0.248 120.628 120.400 -0.034 0.000 2.144 93 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 93 D C 2.302 178.603 176.300 0.001 0.000 0.978 93 D CA 0.247 54.232 54.000 -0.024 0.000 0.833 93 D CB -0.212 40.581 40.800 -0.013 0.000 0.961 93 D HN 0.261 nan 8.370 nan 0.000 0.470 94 I N 0.721 121.315 120.570 0.040 0.000 2.163 94 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 94 I C 2.372 178.592 176.117 0.172 0.000 1.085 94 I CA 0.884 62.264 61.300 0.134 0.000 1.347 94 I CB -0.119 37.954 38.000 0.122 0.000 1.044 94 I HN -0.038 nan 8.210 nan 0.000 0.408 95 I N 0.380 120.980 120.570 0.049 0.000 2.226 95 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 95 I C 1.971 178.079 176.117 -0.014 0.000 1.100 95 I CA 1.349 62.650 61.300 0.002 0.000 1.374 95 I CB -0.466 37.430 38.000 -0.174 0.000 1.057 95 I HN 0.250 nan 8.210 nan 0.000 0.413 96 D N 1.065 121.429 120.400 -0.059 0.000 2.144 96 D HA -0.092 4.547 4.640 -0.000 0.000 0.200 96 D C 2.092 178.356 176.300 -0.061 0.000 0.978 96 D CA 1.361 55.320 54.000 -0.069 0.000 0.833 96 D CB -0.145 40.608 40.800 -0.079 0.000 0.961 96 D HN 0.316 nan 8.370 nan 0.000 0.470 97 A N 0.274 123.040 122.820 -0.090 0.000 2.239 97 A HA -0.054 4.266 4.320 -0.000 0.000 0.209 97 A C 0.342 177.663 177.584 -0.439 0.000 1.171 97 A CA 0.649 52.535 52.037 -0.251 0.000 0.768 97 A CB -0.262 18.547 19.000 -0.318 0.000 0.790 97 A HN 0.221 nan 8.150 nan 0.000 0.478 98 H N -2.639 116.432 119.070 0.003 0.000 2.851 98 H HA 0.283 4.839 4.556 -0.000 0.000 0.372 98 H C 0.347 175.693 175.328 0.031 0.000 1.158 98 H CA -0.089 55.971 56.048 0.019 0.000 1.159 98 H CB 1.845 31.624 29.762 0.027 0.000 1.757 98 H HN 0.147 nan 8.280 nan 0.000 0.546 99 S N 1.121 116.924 115.700 0.172 0.000 2.439 99 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 99 S C 0.311 174.989 174.600 0.131 0.000 1.029 99 S CA 0.443 58.715 58.200 0.119 0.000 0.946 99 S CB 0.266 63.514 63.200 0.080 0.000 0.797 99 S HN 0.486 nan 8.310 nan 0.000 0.504 100 Q N 2.032 121.909 119.800 0.128 0.000 2.392 100 Q HA 0.269 4.608 4.340 -0.000 0.000 0.262 100 Q C -2.528 173.558 176.000 0.144 0.000 1.003 100 Q CA -1.242 54.619 55.803 0.097 0.000 0.888 100 Q CB -0.140 28.627 28.738 0.048 0.000 1.260 100 Q HN 0.173 nan 8.270 nan 0.000 0.435 101 P HA 0.035 nan 4.420 nan 0.000 0.265 101 P C -0.821 176.600 177.300 0.200 0.000 1.222 101 P CA 0.579 63.834 63.100 0.257 0.000 0.767 101 P CB 0.403 32.179 31.700 0.127 0.000 0.801 105 L N 6.509 127.758 121.223 0.043 0.000 2.295 105 L HA 0.654 4.994 4.340 -0.000 0.000 0.285 105 L C 0.932 177.765 176.870 -0.061 0.000 1.035 105 L CA 1.434 56.241 54.840 -0.056 0.000 0.806 105 L CB 1.060 42.997 42.059 -0.204 0.000 1.214 105 L HN 0.949 nan 8.230 nan 0.000 0.426 106 N N 2.319 121.018 118.700 -0.003 0.000 2.979 106 N HA -0.151 4.589 4.740 -0.000 0.000 0.234 106 N C -0.866 174.811 175.510 0.278 0.000 0.938 106 N CA 0.457 53.563 53.050 0.095 0.000 0.961 106 N CB -0.190 38.257 38.487 -0.067 0.000 1.089 106 N HN 0.586 nan 8.380 nan 0.000 0.576 107 R N 0.896 121.537 120.500 0.235 0.000 2.604 107 R HA 0.329 4.669 4.340 -0.000 0.000 0.281 107 R C -0.594 175.683 176.300 -0.038 0.000 1.020 107 R CA -0.618 55.571 56.100 0.148 0.000 0.899 107 R CB 1.363 31.716 30.300 0.089 0.000 1.205 107 R HN 0.183 nan 8.270 nan 0.000 0.450 108 R N 3.090 123.364 120.500 -0.377 0.000 2.202 108 R HA 0.373 4.713 4.340 -0.000 0.000 0.334 108 R C -0.217 175.860 176.300 -0.371 0.000 1.036 108 R CA -0.376 55.302 56.100 -0.704 0.000 0.878 108 R CB 0.571 29.935 30.300 -1.561 0.000 1.067 108 R HN 0.512 nan 8.270 nan 0.000 0.457 109 L N 4.415 125.495 121.223 -0.239 0.000 2.436 109 L HA 0.253 4.593 4.340 -0.000 0.000 0.265 109 L C 1.710 178.485 176.870 -0.158 0.000 1.168 109 L CA -0.089 54.656 54.840 -0.159 0.000 0.815 109 L CB 1.176 43.167 42.059 -0.113 0.000 1.109 109 L HN 0.741 nan 8.230 nan 0.000 0.462 110 R N 1.438 121.863 120.500 -0.125 0.000 2.048 110 R HA -0.046 4.294 4.340 -0.000 0.000 0.221 110 R C 2.024 178.267 176.300 -0.094 0.000 1.174 110 R CA 0.897 56.933 56.100 -0.105 0.000 0.971 110 R CB 0.114 30.363 30.300 -0.084 0.000 0.863 110 R HN 0.617 nan 8.270 nan 0.000 0.439 111 K N 0.295 120.636 120.400 -0.099 0.000 1.991 111 K HA -0.006 4.314 4.320 -0.000 0.000 0.208 111 K C 0.294 176.814 176.600 -0.132 0.000 1.038 111 K CA 1.130 57.355 56.287 -0.104 0.000 0.943 111 K CB 0.018 32.454 32.500 -0.106 0.000 0.736 111 K HN 0.164 nan 8.250 nan 0.000 0.440 112 N N 2.128 120.711 118.700 -0.194 0.000 3.303 112 N HA -0.011 4.729 4.740 -0.000 0.000 0.304 112 N C 0.502 175.934 175.510 -0.129 0.000 1.302 112 N CA 0.141 53.021 53.050 -0.285 0.000 1.213 112 N CB 1.019 39.105 38.487 -0.668 0.000 1.481 112 N HN 0.291 nan 8.380 nan 0.000 0.546 113 S N -0.425 115.239 115.700 -0.060 0.000 2.423 113 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 113 S C 2.041 176.679 174.600 0.062 0.000 1.014 113 S CA 1.006 59.191 58.200 -0.025 0.000 0.965 113 S CB -0.247 62.928 63.200 -0.042 0.000 0.785 113 S HN 0.460 nan 8.310 nan 0.000 0.495 114 S N 1.155 116.931 115.700 0.127 0.000 2.507 114 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 114 S C 1.120 175.864 174.600 0.240 0.000 0.988 114 S CA 0.671 58.989 58.200 0.197 0.000 0.944 114 S CB -0.744 62.591 63.200 0.225 0.000 0.762 114 S HN 0.677 nan 8.310 nan 0.000 0.526 115 H N 2.071 121.130 119.070 -0.018 0.000 2.539 115 H HA 0.370 4.926 4.556 -0.000 0.000 0.267 115 H C 0.506 175.869 175.328 0.059 0.000 0.982 115 H CA 0.050 56.103 56.048 0.008 0.000 1.146 115 H CB -0.054 29.610 29.762 -0.164 0.000 1.382 115 H HN 0.539 nan 8.280 nan 0.000 0.577 116 S N -0.160 115.638 115.700 0.163 0.000 2.501 116 S HA 0.588 5.057 4.470 -0.000 0.000 0.301 116 S C -0.331 174.385 174.600 0.194 0.000 1.096 116 S CA -0.953 57.329 58.200 0.137 0.000 1.063 116 S CB 2.505 65.741 63.200 0.059 0.000 1.042 116 S HN -0.067 nan 8.310 nan 0.000 0.494 117 V N 4.655 124.686 119.914 0.194 0.000 2.378 117 V HA 0.650 4.770 4.120 -0.000 0.000 0.288 117 V C -0.591 175.672 176.094 0.281 0.000 1.016 117 V CA -0.454 61.991 62.300 0.241 0.000 0.840 117 V CB 0.801 32.695 31.823 0.119 0.000 0.994 117 V HN 0.973 nan 8.190 nan 0.000 0.431 118 W N 6.035 127.398 121.300 0.105 0.000 3.107 118 W HA 0.697 5.356 4.660 -0.000 0.000 0.331 118 W C -1.669 174.895 176.519 0.074 0.000 1.204 118 W CA -1.615 55.751 57.345 0.034 0.000 1.184 118 W CB 1.418 30.895 29.460 0.029 0.000 1.421 118 W HN 0.637 nan 8.180 nan 0.000 0.544 119 C N 4.041 122.972 119.300 -0.615 0.000 2.417 119 C HA 0.351 4.811 4.460 -0.000 0.000 0.324 119 C C -0.059 174.114 174.990 -1.362 0.000 1.240 119 C CA -0.335 58.206 59.018 -0.795 0.000 1.632 119 C CB 0.807 28.202 27.740 -0.575 0.000 2.241 119 C HN 0.610 nan 8.230 nan 0.000 0.499 120 D N 3.322 123.041 120.400 -1.136 0.000 2.508 120 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 120 D C 1.398 177.450 176.300 -0.413 0.000 1.171 120 D CA 0.233 53.646 54.000 -0.978 0.000 1.006 120 D CB 0.034 40.531 40.800 -0.505 0.000 1.073 120 D HN 0.704 nan 8.370 nan 0.000 0.513 121 H N 2.003 120.951 119.070 -0.205 0.000 2.352 121 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 121 H C 1.864 177.243 175.328 0.085 0.000 1.097 121 H CA 1.042 57.092 56.048 0.003 0.000 1.311 121 H CB 0.241 30.027 29.762 0.039 0.000 1.377 121 H HN 0.429 nan 8.280 nan 0.000 0.504 122 K N 0.724 121.252 120.400 0.212 0.000 2.020 122 K HA -0.252 4.067 4.320 -0.000 0.000 0.212 122 K C 2.315 179.044 176.600 0.214 0.000 1.050 122 K CA 1.851 58.263 56.287 0.207 0.000 0.929 122 K CB 0.083 32.698 32.500 0.193 0.000 0.714 122 K HN 0.077 nan 8.250 nan 0.000 0.443 123 Q N 0.430 120.307 119.800 0.128 0.000 2.096 123 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 123 Q C 1.896 178.020 176.000 0.207 0.000 0.982 123 Q CA 2.680 58.552 55.803 0.115 0.000 0.850 123 Q CB -0.591 28.151 28.738 0.006 0.000 0.901 123 Q HN 0.599 nan 8.270 nan 0.000 0.422 124 T N -2.836 111.835 114.554 0.196 0.000 2.788 124 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 124 T C 2.036 176.961 174.700 0.375 0.000 1.044 124 T CA 1.609 63.865 62.100 0.261 0.000 1.139 124 T CB -0.679 68.373 68.868 0.307 0.000 0.867 124 T HN 0.210 nan 8.240 nan 0.000 0.454 125 S N 0.160 116.130 115.700 0.450 0.000 2.357 125 S HA 0.005 4.475 4.470 -0.000 0.000 0.221 125 S C 1.607 176.441 174.600 0.390 0.000 1.031 125 S CA 0.824 59.342 58.200 0.529 0.000 0.982 125 S CB -0.833 62.646 63.200 0.465 0.000 0.853 125 S HN 0.548 nan 8.310 nan 0.000 0.458 126 F N 2.992 123.059 119.950 0.196 0.000 2.087 126 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 126 F C 2.031 177.909 175.800 0.131 0.000 1.100 126 F CA 2.118 60.202 58.000 0.140 0.000 1.226 126 F CB -0.440 38.627 39.000 0.111 0.000 0.983 126 F HN 0.276 nan 8.300 nan 0.000 0.479 127 N N 0.671 119.639 118.700 0.446 0.000 2.120 127 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 127 N C 1.952 177.551 175.510 0.149 0.000 1.024 127 N CA 1.465 54.693 53.050 0.297 0.000 0.852 127 N CB -0.884 37.734 38.487 0.218 0.000 1.003 127 N HN 0.445 nan 8.380 nan 0.000 0.424 128 A N 0.629 123.526 122.820 0.130 0.000 1.873 128 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 128 A C 2.473 180.079 177.584 0.036 0.000 1.186 128 A CA 1.264 53.330 52.037 0.049 0.000 0.616 128 A CB -0.772 18.218 19.000 -0.017 0.000 0.823 128 A HN 0.093 nan 8.150 nan 0.000 0.442 129 V N 0.011 119.959 119.914 0.057 0.000 2.343 129 V HA -0.249 3.870 4.120 -0.000 0.000 0.247 129 V C 3.036 179.033 176.094 -0.162 0.000 1.051 129 V CA 1.927 64.219 62.300 -0.013 0.000 1.036 129 V CB -1.297 30.530 31.823 0.008 0.000 0.654 129 V HN 0.602 nan 8.190 nan 0.000 0.451 130 A N -0.347 122.340 122.820 -0.223 0.000 1.972 130 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 130 A C 2.268 179.789 177.584 -0.105 0.000 1.169 130 A CA 1.992 53.868 52.037 -0.268 0.000 0.635 130 A CB -0.484 18.491 19.000 -0.042 0.000 0.810 130 A HN 0.647 nan 8.150 nan 0.000 0.446 131 E N -0.108 120.080 120.200 -0.021 0.000 2.072 131 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 131 E C 1.879 178.493 176.600 0.024 0.000 0.985 131 E CA 1.020 57.430 56.400 0.016 0.000 0.801 131 E CB -0.213 29.504 29.700 0.028 0.000 0.750 131 E HN 0.643 nan 8.360 nan 0.000 0.452 132 L N 0.492 121.725 121.223 0.017 0.000 2.017 132 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 132 L C 2.539 179.472 176.870 0.105 0.000 1.073 132 L CA 1.056 55.955 54.840 0.098 0.000 0.745 132 L CB -0.434 41.630 42.059 0.008 0.000 0.894 132 L HN 0.241 nan 8.230 nan 0.000 0.432 133 I N 0.163 120.699 120.570 -0.056 0.000 2.208 133 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 133 I C 1.883 177.966 176.117 -0.057 0.000 1.097 133 I CA 1.828 63.056 61.300 -0.120 0.000 1.363 133 I CB -0.502 37.240 38.000 -0.430 0.000 1.051 133 I HN 0.348 nan 8.210 nan 0.000 0.413 134 N N 0.672 119.349 118.700 -0.038 0.000 2.396 134 N HA -0.028 4.712 4.740 -0.000 0.000 0.180 134 N C 1.590 177.107 175.510 0.011 0.000 1.028 134 N CA 0.830 53.890 53.050 0.017 0.000 0.893 134 N CB -0.089 38.429 38.487 0.051 0.000 0.967 134 N HN 0.305 nan 8.380 nan 0.000 0.440 135 A N 0.180 123.010 122.820 0.018 0.000 2.252 135 A HA 0.359 4.679 4.320 -0.000 0.000 0.207 135 A C 1.546 179.066 177.584 -0.106 0.000 1.194 135 A CA 0.722 52.755 52.037 -0.006 0.000 0.809 135 A CB -0.469 18.562 19.000 0.051 0.000 0.814 135 A HN 0.329 nan 8.150 nan 0.000 0.482 136 G N -1.577 107.167 108.800 -0.093 0.000 2.163 136 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.213 136 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.213 136 G C -0.059 174.734 174.900 -0.177 0.000 0.991 136 G CA 0.035 45.049 45.100 -0.144 0.000 0.653 136 G HN 0.623 nan 8.290 nan 0.000 0.518 137 H N 1.093 120.157 119.070 -0.011 0.000 2.782 137 H HA 0.344 4.900 4.556 -0.000 0.000 0.285 137 H C 0.972 176.295 175.328 -0.008 0.000 1.093 137 H CA 0.063 56.112 56.048 0.002 0.000 1.410 137 H CB 1.311 31.081 29.762 0.014 0.000 1.439 137 H HN 0.231 nan 8.280 nan 0.000 0.469 138 Q N 1.943 121.808 119.800 0.109 0.000 2.391 138 Q HA 0.065 4.405 4.340 -0.000 0.000 0.211 138 Q C -0.178 175.872 176.000 0.083 0.000 0.908 138 Q CA 0.539 56.380 55.803 0.063 0.000 0.920 138 Q CB 0.992 29.753 28.738 0.039 0.000 1.056 138 Q HN 0.688 nan 8.270 nan 0.000 0.523 139 E N 0.999 121.280 120.200 0.135 0.000 2.207 139 E HA 0.447 4.797 4.350 -0.000 0.000 0.250 139 E C -0.801 175.925 176.600 0.210 0.000 0.890 139 E CA -0.135 56.360 56.400 0.157 0.000 0.749 139 E CB 1.457 31.251 29.700 0.158 0.000 1.193 139 E HN 0.051 nan 8.360 nan 0.000 0.423 140 I N 2.329 123.015 120.570 0.194 0.000 2.418 140 I HA 0.443 4.613 4.170 -0.000 0.000 0.287 140 I C 0.117 176.345 176.117 0.185 0.000 1.008 140 I CA -0.894 60.526 61.300 0.200 0.000 1.104 140 I CB 1.729 39.865 38.000 0.226 0.000 1.264 140 I HN 0.445 nan 8.210 nan 0.000 0.438 141 A N 6.113 128.908 122.820 -0.041 0.000 2.322 141 A HA 0.654 4.974 4.320 -0.000 0.000 0.269 141 A C -1.105 176.338 177.584 -0.236 0.000 1.094 141 A CA 0.010 51.872 52.037 -0.291 0.000 0.807 141 A CB 0.536 18.988 19.000 -0.913 0.000 1.047 141 A HN 0.611 nan 8.150 nan 0.000 0.487 142 F N 1.284 120.912 119.950 -0.537 0.000 2.562 142 F HA 0.535 5.062 4.527 -0.000 0.000 0.319 142 F C -1.405 174.137 175.800 -0.431 0.000 1.154 142 F CA -0.771 56.850 58.000 -0.632 0.000 0.931 142 F CB 1.602 39.830 39.000 -1.288 0.000 1.198 142 F HN 0.333 nan 8.300 nan 0.000 0.444 143 L N 5.378 126.133 121.223 -0.781 0.000 2.255 143 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 143 L C 0.521 176.924 176.870 -0.778 0.000 1.046 143 L CA -0.307 54.170 54.840 -0.605 0.000 0.816 143 L CB 1.179 42.962 42.059 -0.460 0.000 1.197 143 L HN 0.722 nan 8.230 nan 0.000 0.427 144 T N 0.358 114.645 114.554 -0.445 0.000 2.849 144 T HA 0.678 5.028 4.350 -0.000 0.000 0.284 144 T C 0.670 174.964 174.700 -0.676 0.000 1.004 144 T CA -0.234 61.632 62.100 -0.390 0.000 1.021 144 T CB 1.310 70.097 68.868 -0.136 0.000 1.013 144 T HN 0.594 nan 8.240 nan 0.000 0.527 145 G N 0.861 109.060 108.800 -1.002 0.000 2.510 145 G HA2 0.496 4.456 3.960 -0.000 0.000 0.280 145 G HA3 0.496 4.456 3.960 -0.000 0.000 0.280 145 G C 0.378 174.619 174.900 -1.099 0.000 1.386 145 G CA -0.346 43.581 45.100 -1.954 0.000 1.047 145 G HN 1.213 nan 8.290 nan 0.000 0.527 149 S N 0.941 116.670 115.700 0.048 0.000 2.429 149 S HA 0.554 5.024 4.470 -0.000 0.000 0.302 149 S C -1.792 172.863 174.600 0.092 0.000 1.115 149 S CA -1.153 57.092 58.200 0.074 0.000 1.095 149 S CB 1.817 65.234 63.200 0.363 0.000 0.987 149 S HN -0.272 nan 8.310 nan 0.000 0.474 150 P HA -0.109 nan 4.420 nan 0.000 0.216 150 P C 1.335 178.722 177.300 0.145 0.000 1.154 150 P CA 1.492 64.656 63.100 0.106 0.000 0.865 150 P CB -0.030 31.741 31.700 0.119 0.000 0.789 151 T N -1.403 113.226 114.554 0.125 0.000 2.777 151 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 151 T C 2.002 176.768 174.700 0.111 0.000 1.040 151 T CA 1.718 63.819 62.100 0.002 0.000 1.141 151 T CB -0.880 67.910 68.868 -0.131 0.000 0.868 151 T HN 0.134 nan 8.240 nan 0.000 0.444 152 S N 0.680 116.549 115.700 0.282 0.000 2.368 152 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 152 S C 2.059 176.708 174.600 0.082 0.000 1.030 152 S CA 0.838 59.140 58.200 0.170 0.000 0.999 152 S CB -0.484 62.752 63.200 0.061 0.000 0.844 152 S HN 0.453 nan 8.310 nan 0.000 0.459 153 I N 1.384 122.010 120.570 0.092 0.000 2.226 153 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 153 I C 2.686 178.859 176.117 0.092 0.000 1.100 153 I CA 1.209 62.555 61.300 0.076 0.000 1.374 153 I CB -0.333 37.714 38.000 0.077 0.000 1.057 153 I HN 0.284 nan 8.210 nan 0.000 0.413 154 E N 0.860 121.137 120.200 0.128 0.000 2.072 154 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 154 E C 2.294 178.980 176.600 0.144 0.000 0.985 154 E CA 1.128 57.626 56.400 0.163 0.000 0.801 154 E CB -0.272 29.575 29.700 0.244 0.000 0.750 154 E HN 0.476 nan 8.360 nan 0.000 0.452 155 R N 0.300 120.869 120.500 0.115 0.000 2.081 155 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 155 R C 2.445 178.817 176.300 0.119 0.000 1.131 155 R CA 0.963 57.142 56.100 0.131 0.000 0.960 155 R CB -0.435 29.846 30.300 -0.032 0.000 0.856 155 R HN 0.090 nan 8.270 nan 0.000 0.436 156 L N 0.800 122.047 121.223 0.041 0.000 2.056 156 L HA -0.042 4.297 4.340 -0.000 0.000 0.207 156 L C 2.237 179.008 176.870 -0.165 0.000 1.078 156 L CA 1.911 56.582 54.840 -0.281 0.000 0.749 156 L CB -0.733 41.281 42.059 -0.076 0.000 0.901 156 L HN 0.116 nan 8.230 nan 0.000 0.433 157 A N -0.515 122.296 122.820 -0.014 0.000 1.940 157 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 157 A C 2.310 179.936 177.584 0.069 0.000 1.176 157 A CA 1.602 53.658 52.037 0.033 0.000 0.631 157 A CB -1.523 17.522 19.000 0.076 0.000 0.814 157 A HN 0.546 nan 8.150 nan 0.000 0.446 158 G N -1.856 107.013 108.800 0.115 0.000 2.403 158 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.216 158 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.216 158 G C 1.493 176.472 174.900 0.133 0.000 1.154 158 G CA 1.120 46.352 45.100 0.221 0.000 0.784 158 G HN 0.588 nan 8.290 nan 0.000 0.538 159 Y N 1.764 121.968 120.300 -0.161 0.000 2.053 159 Y HA -0.189 4.361 4.550 -0.000 0.000 0.277 159 Y C 2.788 178.553 175.900 -0.224 0.000 1.159 159 Y CA 2.423 60.342 58.100 -0.301 0.000 1.125 159 Y CB -0.228 37.722 38.460 -0.851 0.000 0.969 159 Y HN 0.140 nan 8.280 nan 0.000 0.492 160 K N -0.401 119.829 120.400 -0.283 0.000 2.097 160 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 160 K C 1.874 178.368 176.600 -0.178 0.000 1.049 160 K CA 1.586 57.694 56.287 -0.299 0.000 0.933 160 K CB -0.348 32.086 32.500 -0.110 0.000 0.717 160 K HN 0.338 nan 8.250 nan 0.000 0.442 161 D N 0.650 121.035 120.400 -0.026 0.000 2.117 161 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 161 D C 1.784 178.142 176.300 0.098 0.000 0.987 161 D CA 1.336 55.416 54.000 0.133 0.000 0.829 161 D CB -0.016 40.974 40.800 0.317 0.000 0.961 161 D HN 0.179 nan 8.370 nan 0.000 0.460 162 A N 0.381 123.060 122.820 -0.235 0.000 1.908 162 A HA -0.129 4.190 4.320 -0.000 0.000 0.218 162 A C 2.481 179.914 177.584 -0.251 0.000 1.181 162 A CA 1.238 52.872 52.037 -0.672 0.000 0.627 162 A CB -0.849 17.617 19.000 -0.890 0.000 0.818 162 A HN 0.355 nan 8.150 nan 0.000 0.445 163 L N -0.908 120.121 121.223 -0.322 0.000 1.989 163 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 163 L C 3.137 179.961 176.870 -0.076 0.000 1.071 163 L CA 1.416 56.115 54.840 -0.235 0.000 0.749 163 L CB -0.827 41.015 42.059 -0.362 0.000 0.890 163 L HN 0.460 nan 8.230 nan 0.000 0.431 164 A N -0.605 122.175 122.820 -0.067 0.000 1.898 164 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 164 A C 2.189 179.790 177.584 0.028 0.000 1.181 164 A CA 1.333 53.361 52.037 -0.014 0.000 0.620 164 A CB -0.496 18.500 19.000 -0.007 0.000 0.819 164 A HN 0.477 nan 8.150 nan 0.000 0.442 165 Q N -1.279 118.564 119.800 0.072 0.000 2.291 165 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 165 Q C 0.715 176.660 176.000 -0.091 0.000 0.976 165 Q CA 1.364 57.194 55.803 0.044 0.000 0.875 165 Q CB -0.130 28.712 28.738 0.174 0.000 0.927 165 Q HN 0.896 nan 8.270 nan 0.000 0.450 166 H N -1.567 117.484 119.070 -0.031 0.000 2.505 166 H HA 0.234 4.790 4.556 -0.000 0.000 0.289 166 H C 0.746 176.057 175.328 -0.028 0.000 1.052 166 H CA 0.458 56.487 56.048 -0.032 0.000 1.156 166 H CB 0.672 30.396 29.762 -0.063 0.000 1.507 166 H HN 0.334 nan 8.280 nan 0.000 0.548 167 G N 1.087 109.921 108.800 0.056 0.000 2.221 167 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.265 167 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.265 167 G C -0.038 174.875 174.900 0.022 0.000 1.041 167 G CA 0.148 45.265 45.100 0.028 0.000 0.807 167 G HN 0.398 nan 8.290 nan 0.000 0.502 168 I N 0.988 121.565 120.570 0.011 0.000 2.336 168 I HA 0.563 4.733 4.170 -0.000 0.000 0.292 168 I C 0.990 177.087 176.117 -0.034 0.000 0.991 168 I CA -0.648 60.643 61.300 -0.014 0.000 1.227 168 I CB 1.662 39.638 38.000 -0.040 0.000 1.366 168 I HN 0.293 nan 8.210 nan 0.000 0.466 169 A N 6.574 129.382 122.820 -0.019 0.000 2.511 169 A HA 0.249 4.569 4.320 -0.000 0.000 0.242 169 A C -0.395 177.169 177.584 -0.033 0.000 1.069 169 A CA -0.256 51.770 52.037 -0.019 0.000 0.763 169 A CB 0.238 19.236 19.000 -0.003 0.000 1.001 169 A HN 0.645 nan 8.150 nan 0.000 0.498 170 L N 2.464 123.664 121.223 -0.038 0.000 2.367 170 L HA 0.351 4.691 4.340 -0.000 0.000 0.275 170 L C -0.063 176.810 176.870 0.005 0.000 1.129 170 L CA 0.230 55.047 54.840 -0.038 0.000 0.839 170 L CB 0.460 42.492 42.059 -0.045 0.000 1.133 170 L HN 0.739 nan 8.230 nan 0.000 0.453 171 N N 3.300 122.019 118.700 0.032 0.000 2.531 171 N HA 0.192 4.932 4.740 -0.000 0.000 0.268 171 N C 0.276 175.823 175.510 0.062 0.000 1.023 171 N CA -0.346 52.731 53.050 0.045 0.000 0.896 171 N CB 0.970 39.487 38.487 0.051 0.000 1.233 171 N HN 0.659 nan 8.380 nan 0.000 0.512 172 E N 2.070 122.297 120.200 0.046 0.000 2.401 172 E HA -0.145 4.205 4.350 -0.000 0.000 0.199 172 E C 0.500 177.118 176.600 0.030 0.000 1.023 172 E CA 0.746 57.172 56.400 0.044 0.000 0.859 172 E CB 0.321 30.037 29.700 0.028 0.000 0.780 172 E HN 0.619 nan 8.360 nan 0.000 0.523 173 K N 0.441 120.860 120.400 0.032 0.000 2.283 173 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 173 K C 1.858 178.465 176.600 0.012 0.000 1.048 173 K CA 0.480 56.782 56.287 0.024 0.000 0.948 173 K CB 0.043 32.564 32.500 0.035 0.000 0.742 173 K HN 0.122 nan 8.250 nan 0.000 0.458 174 L N 0.815 122.053 121.223 0.025 0.000 2.591 174 L HA 0.131 4.471 4.340 -0.000 0.000 0.228 174 L C 0.393 177.223 176.870 -0.067 0.000 1.133 174 L CA 0.062 54.890 54.840 -0.019 0.000 0.880 174 L CB 0.141 42.236 42.059 0.060 0.000 1.033 174 L HN 0.058 nan 8.230 nan 0.000 0.450 175 I N 0.340 120.894 120.570 -0.027 0.000 2.354 175 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 175 I C 0.086 176.163 176.117 -0.066 0.000 0.989 175 I CA -0.279 60.997 61.300 -0.039 0.000 1.188 175 I CB 1.627 39.638 38.000 0.019 0.000 1.342 175 I HN -0.120 nan 8.210 nan 0.000 0.457 176 A N 5.442 128.195 122.820 -0.111 0.000 2.318 176 A HA 0.538 4.858 4.320 -0.000 0.000 0.317 176 A C -0.636 176.866 177.584 -0.137 0.000 1.159 176 A CA -0.697 51.268 52.037 -0.121 0.000 0.799 176 A CB 0.401 19.308 19.000 -0.155 0.000 1.194 176 A HN 0.808 nan 8.150 nan 0.000 0.479 177 N N 1.198 119.828 118.700 -0.116 0.000 2.458 177 N HA 0.479 5.219 4.740 -0.000 0.000 0.270 177 N C 0.413 175.813 175.510 -0.182 0.000 1.102 177 N CA 0.325 53.289 53.050 -0.143 0.000 0.967 177 N CB 1.310 39.735 38.487 -0.103 0.000 1.078 177 N HN 0.787 nan 8.380 nan 0.000 0.471 178 G N 0.473 109.111 108.800 -0.269 0.000 3.042 178 G HA2 0.423 4.382 3.960 -0.000 0.000 0.278 178 G HA3 0.423 4.382 3.960 -0.000 0.000 0.278 178 G C -0.264 174.418 174.900 -0.363 0.000 1.371 178 G CA -0.566 44.360 45.100 -0.289 0.000 1.009 178 G HN 0.509 nan 8.290 nan 0.000 0.523 179 K N -1.252 118.959 120.400 -0.315 0.000 2.589 179 K HA 0.171 4.490 4.320 -0.000 0.000 0.198 179 K C -0.289 176.253 176.600 -0.097 0.000 1.114 179 K CA -0.521 55.620 56.287 -0.243 0.000 1.070 179 K CB 0.894 33.354 32.500 -0.066 0.000 0.860 179 K HN 0.691 nan 8.250 nan 0.000 0.536 180 W N 1.322 122.518 121.300 -0.174 0.000 1.440 180 W HA -0.276 4.384 4.660 -0.000 0.000 0.242 180 W C 0.640 177.075 176.519 -0.139 0.000 0.991 180 W CA 0.885 58.078 57.345 -0.253 0.000 0.407 180 W CB -2.129 27.148 29.460 -0.306 0.000 1.999 180 W HN 0.168 nan 8.180 nan 0.000 1.219 181 T N -2.550 112.063 114.554 0.098 0.000 2.913 181 T HA 0.425 4.774 4.350 -0.000 0.000 0.287 181 T C -1.125 173.587 174.700 0.020 0.000 1.008 181 T CA -1.048 61.092 62.100 0.067 0.000 1.067 181 T CB 2.048 70.948 68.868 0.052 0.000 0.996 181 T HN -0.308 nan 8.240 nan 0.000 0.513 182 P HA -0.083 nan 4.420 nan 0.000 0.216 182 P C 1.739 179.035 177.300 -0.006 0.000 1.153 182 P CA 1.619 64.722 63.100 0.005 0.000 0.858 182 P CB -0.313 31.394 31.700 0.012 0.000 0.789 183 A N 0.194 123.014 122.820 0.000 0.000 1.908 183 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 183 A C 2.372 179.943 177.584 -0.022 0.000 1.181 183 A CA 2.594 54.627 52.037 -0.006 0.000 0.627 183 A CB -1.693 17.308 19.000 0.000 0.000 0.818 183 A HN 0.370 nan 8.150 nan 0.000 0.445 184 S N -0.668 115.012 115.700 -0.032 0.000 2.428 184 S HA 0.073 4.543 4.470 -0.000 0.000 0.230 184 S C 1.953 176.504 174.600 -0.081 0.000 1.014 184 S CA 1.144 59.307 58.200 -0.061 0.000 0.957 184 S CB -0.900 62.251 63.200 -0.082 0.000 0.784 184 S HN 0.656 nan 8.310 nan 0.000 0.499 185 G N 1.670 110.427 108.800 -0.072 0.000 2.404 185 G HA2 0.102 4.062 3.960 -0.000 0.000 0.215 185 G HA3 0.102 4.062 3.960 -0.000 0.000 0.215 185 G C 1.690 176.556 174.900 -0.057 0.000 1.174 185 G CA 0.704 45.755 45.100 -0.081 0.000 0.780 185 G HN 0.742 nan 8.290 nan 0.000 0.537 186 A N 0.758 123.559 122.820 -0.032 0.000 1.902 186 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 186 A C 2.162 179.736 177.584 -0.016 0.000 1.181 186 A CA 1.973 54.001 52.037 -0.014 0.000 0.623 186 A CB -0.366 18.633 19.000 -0.003 0.000 0.818 186 A HN 0.442 nan 8.150 nan 0.000 0.443 187 E N -0.821 119.363 120.200 -0.026 0.000 2.152 187 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 187 E C 2.109 178.686 176.600 -0.038 0.000 0.983 187 E CA 0.613 56.997 56.400 -0.026 0.000 0.818 187 E CB -0.283 29.400 29.700 -0.029 0.000 0.758 187 E HN 0.606 nan 8.360 nan 0.000 0.467 188 G N 0.573 109.336 108.800 -0.062 0.000 2.402 188 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 188 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 188 G C 1.696 176.551 174.900 -0.074 0.000 1.162 188 G CA 0.429 45.476 45.100 -0.088 0.000 0.777 188 G HN 0.144 nan 8.290 nan 0.000 0.539 189 V N 0.435 120.319 119.914 -0.050 0.000 2.358 189 V HA 0.010 4.130 4.120 -0.000 0.000 0.246 189 V C 1.705 177.824 176.094 0.041 0.000 1.047 189 V CA 1.395 63.694 62.300 -0.001 0.000 1.035 189 V CB -0.007 31.836 31.823 0.033 0.000 0.658 189 V HN 0.434 nan 8.190 nan 0.000 0.452 193 L N 0.911 122.247 121.223 0.188 0.000 2.046 193 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 193 L C 2.165 179.084 176.870 0.082 0.000 1.077 193 L CA 1.759 56.687 54.840 0.146 0.000 0.747 193 L CB -0.380 41.736 42.059 0.095 0.000 0.896 193 L HN 0.316 nan 8.230 nan 0.000 0.432 194 E N 0.088 120.323 120.200 0.059 0.000 2.110 194 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 194 E C 2.292 178.917 176.600 0.041 0.000 0.988 194 E CA 0.754 57.177 56.400 0.038 0.000 0.804 194 E CB -0.052 29.663 29.700 0.025 0.000 0.745 194 E HN 0.382 nan 8.360 nan 0.000 0.458 195 R N -0.491 120.040 120.500 0.052 0.000 2.159 195 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 195 R C 1.647 177.981 176.300 0.058 0.000 1.131 195 R CA 0.846 56.975 56.100 0.049 0.000 0.982 195 R CB -0.174 30.155 30.300 0.049 0.000 0.868 195 R HN 0.360 nan 8.270 nan 0.000 0.453 196 G N -0.315 108.528 108.800 0.073 0.000 2.205 196 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.261 196 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.261 196 G C 0.192 175.137 174.900 0.075 0.000 0.980 196 G CA 0.122 45.258 45.100 0.060 0.000 0.632 196 G HN 0.578 nan 8.290 nan 0.000 0.533 197 A N 0.812 123.700 122.820 0.114 0.000 2.409 197 A HA 0.570 4.890 4.320 -0.000 0.000 0.267 197 A C 0.758 178.460 177.584 0.197 0.000 1.127 197 A CA 0.067 52.182 52.037 0.130 0.000 0.795 197 A CB 0.415 19.490 19.000 0.125 0.000 1.061 197 A HN 0.224 nan 8.150 nan 0.000 0.502 198 K N 1.419 121.892 120.400 0.123 0.000 2.326 198 K HA 0.415 4.735 4.320 -0.000 0.000 0.275 198 K C -0.812 175.904 176.600 0.193 0.000 1.018 198 K CA 0.399 56.723 56.287 0.062 0.000 0.962 198 K CB 0.457 32.964 32.500 0.012 0.000 0.953 198 K HN 0.648 nan 8.250 nan 0.000 0.475 199 F N -1.997 117.973 119.950 0.033 0.000 2.619 199 F HA 0.281 4.808 4.527 -0.000 0.000 0.308 199 F C 0.644 176.473 175.800 0.048 0.000 1.097 199 F CA -0.943 57.083 58.000 0.043 0.000 0.953 199 F CB 1.145 40.166 39.000 0.035 0.000 1.287 199 F HN 0.380 nan 8.300 nan 0.000 0.446 200 S N 0.719 116.541 115.700 0.203 0.000 2.511 200 S HA 0.743 5.213 4.470 -0.000 0.000 0.214 200 S C 0.259 174.936 174.600 0.129 0.000 0.997 200 S CA 0.334 58.641 58.200 0.179 0.000 0.908 200 S CB 0.122 63.508 63.200 0.312 0.000 0.803 200 S HN 1.279 nan 8.310 nan 0.000 0.504 201 A N 0.668 123.559 122.820 0.118 0.000 2.549 201 A HA 0.778 5.098 4.320 -0.000 0.000 0.297 201 A C -1.617 176.013 177.584 0.077 0.000 1.061 201 A CA -0.757 51.231 52.037 -0.081 0.000 0.690 201 A CB 1.507 20.174 19.000 -0.556 0.000 1.287 201 A HN 0.588 nan 8.150 nan 0.000 0.402 202 L N 1.913 123.141 121.223 0.008 0.000 2.381 202 L HA 0.760 5.100 4.340 -0.000 0.000 0.274 202 L C -1.496 175.315 176.870 -0.099 0.000 0.988 202 L CA -0.467 54.328 54.840 -0.075 0.000 0.824 202 L CB 2.086 44.104 42.059 -0.067 0.000 1.263 202 L HN 0.454 nan 8.230 nan 0.000 0.410 203 V N 5.176 125.016 119.914 -0.125 0.000 2.328 203 V HA 0.740 4.860 4.120 -0.000 0.000 0.278 203 V C 0.451 176.327 176.094 -0.364 0.000 1.021 203 V CA -0.232 62.001 62.300 -0.112 0.000 0.838 203 V CB 1.051 32.954 31.823 0.133 0.000 0.999 203 V HN 0.908 nan 8.190 nan 0.000 0.447 204 A N 3.598 126.275 122.820 -0.237 0.000 2.301 204 A HA 0.567 4.887 4.320 -0.000 0.000 0.312 204 A C 1.105 178.597 177.584 -0.152 0.000 1.182 204 A CA -0.321 51.536 52.037 -0.300 0.000 0.826 204 A CB 1.016 19.918 19.000 -0.164 0.000 1.134 204 A HN 0.732 nan 8.150 nan 0.000 0.501 205 S N 1.149 116.624 115.700 -0.375 0.000 2.555 205 S HA -0.036 4.434 4.470 -0.000 0.000 0.230 205 S C 0.689 175.322 174.600 0.055 0.000 0.978 205 S CA 0.942 58.970 58.200 -0.288 0.000 0.934 205 S CB -0.538 62.358 63.200 -0.507 0.000 0.766 205 S HN 0.928 nan 8.310 nan 0.000 0.533 206 N N -0.534 118.220 118.700 0.091 0.000 2.934 206 N HA 0.216 4.956 4.740 -0.000 0.000 0.253 206 N C -0.811 174.763 175.510 0.108 0.000 1.466 206 N CA -0.589 52.559 53.050 0.163 0.000 0.858 206 N CB 0.320 38.806 38.487 -0.001 0.000 1.459 206 N HN -0.331 nan 8.380 nan 0.000 0.532 207 D N -0.063 120.404 120.400 0.111 0.000 2.144 207 D HA -0.024 4.616 4.640 -0.000 0.000 0.200 207 D C -0.241 176.076 176.300 0.029 0.000 0.978 207 D CA 1.187 55.220 54.000 0.054 0.000 0.833 207 D CB -0.258 40.567 40.800 0.042 0.000 0.961 207 D HN 0.523 nan 8.370 nan 0.000 0.470 211 I N 1.158 121.718 120.570 -0.017 0.000 2.286 211 I HA -0.060 4.110 4.170 -0.000 0.000 0.245 211 I C 2.628 178.739 176.117 -0.010 0.000 1.104 211 I CA 1.486 62.779 61.300 -0.011 0.000 1.397 211 I CB -0.228 37.770 38.000 -0.004 0.000 1.072 211 I HN 0.415 nan 8.210 nan 0.000 0.417 212 G N 0.842 109.634 108.800 -0.013 0.000 2.440 212 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 212 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 212 G C 1.034 175.930 174.900 -0.008 0.000 1.154 212 G CA 0.678 45.771 45.100 -0.010 0.000 0.767 212 G HN 0.473 nan 8.290 nan 0.000 0.552 216 A N 1.581 124.434 122.820 0.055 0.000 1.969 216 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 216 A C 1.940 179.562 177.584 0.064 0.000 1.169 216 A CA 1.484 53.551 52.037 0.052 0.000 0.635 216 A CB -0.583 18.438 19.000 0.034 0.000 0.810 216 A HN 0.259 nan 8.150 nan 0.000 0.445 217 L N -1.697 119.572 121.223 0.078 0.000 2.027 217 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 217 L C 2.699 179.617 176.870 0.080 0.000 1.074 217 L CA 1.562 56.447 54.840 0.075 0.000 0.745 217 L CB -0.700 41.409 42.059 0.083 0.000 0.898 217 L HN 0.586 nan 8.230 nan 0.000 0.433 218 H N 0.623 119.698 119.070 0.008 0.000 2.352 218 H HA -0.196 4.360 4.556 -0.000 0.000 0.299 218 H C 1.971 177.300 175.328 0.002 0.000 1.097 218 H CA 1.940 57.990 56.048 0.004 0.000 1.311 218 H CB 0.313 30.077 29.762 0.004 0.000 1.377 218 H HN 0.434 nan 8.280 nan 0.000 0.504 219 E N -0.147 120.097 120.200 0.074 0.000 2.150 219 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 219 E C 1.776 178.356 176.600 -0.032 0.000 0.985 219 E CA 0.334 56.741 56.400 0.010 0.000 0.814 219 E CB 0.232 29.961 29.700 0.048 0.000 0.752 219 E HN 0.231 nan 8.360 nan 0.000 0.466 220 R N -0.249 120.239 120.500 -0.019 0.000 2.356 220 R HA 0.089 4.428 4.340 -0.000 0.000 0.234 220 R C 0.789 177.058 176.300 -0.053 0.000 0.929 220 R CA 0.488 56.572 56.100 -0.026 0.000 1.084 220 R CB -0.047 30.250 30.300 -0.005 0.000 1.105 220 R HN 0.243 nan 8.270 nan 0.000 0.515 221 G N 0.918 109.661 108.800 -0.094 0.000 2.249 221 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.273 221 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.273 221 G C -0.065 174.791 174.900 -0.074 0.000 1.036 221 G CA 0.395 45.428 45.100 -0.111 0.000 0.824 221 G HN 0.160 nan 8.290 nan 0.000 0.504 222 V N 0.630 120.513 119.914 -0.051 0.000 2.333 222 V HA 0.699 4.819 4.120 -0.000 0.000 0.274 222 V C 0.913 177.002 176.094 -0.009 0.000 1.028 222 V CA -0.509 61.768 62.300 -0.038 0.000 0.851 222 V CB 1.219 33.016 31.823 -0.042 0.000 1.000 222 V HN 1.071 nan 8.190 nan 0.000 0.456 223 A N 5.503 128.316 122.820 -0.011 0.000 2.492 223 A HA 0.522 4.842 4.320 -0.000 0.000 0.254 223 A C -0.150 177.450 177.584 0.027 0.000 1.091 223 A CA -0.031 52.016 52.037 0.016 0.000 0.768 223 A CB 0.181 19.185 19.000 0.007 0.000 1.028 223 A HN 0.699 nan 8.150 nan 0.000 0.498 224 V N 5.961 125.904 119.914 0.048 0.000 2.384 224 V HA 0.359 4.479 4.120 -0.000 0.000 0.287 224 V C -1.477 174.638 176.094 0.035 0.000 1.020 224 V CA -0.810 61.515 62.300 0.042 0.000 0.850 224 V CB 1.760 33.609 31.823 0.044 0.000 0.987 224 V HN 0.904 nan 8.190 nan 0.000 0.436 225 P HA 0.143 nan 4.420 nan 0.000 0.261 225 P C 0.828 178.155 177.300 0.045 0.000 1.268 225 P CA 0.119 63.241 63.100 0.037 0.000 0.833 225 P CB 0.780 32.502 31.700 0.037 0.000 1.231 226 E N 0.595 120.814 120.200 0.032 0.000 2.058 226 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 226 E C 2.160 178.775 176.600 0.024 0.000 0.997 226 E CA 1.654 58.070 56.400 0.026 0.000 0.801 226 E CB -0.320 29.388 29.700 0.013 0.000 0.746 226 E HN 0.386 nan 8.360 nan 0.000 0.450 227 Q N -0.852 118.954 119.800 0.010 0.000 2.304 227 Q HA 0.153 4.493 4.340 -0.000 0.000 0.204 227 Q C -0.425 175.569 176.000 -0.011 0.000 0.936 227 Q CA 0.377 56.171 55.803 -0.015 0.000 0.878 227 Q CB 1.147 29.857 28.738 -0.047 0.000 0.983 227 Q HN 0.010 nan 8.270 nan 0.000 0.516 228 V N 1.005 120.923 119.914 0.007 0.000 2.482 228 V HA 0.263 4.383 4.120 -0.000 0.000 0.295 228 V C -0.648 175.474 176.094 0.047 0.000 1.026 228 V CA -0.620 61.704 62.300 0.039 0.000 0.856 228 V CB 1.873 33.733 31.823 0.061 0.000 1.001 228 V HN 0.028 nan 8.190 nan 0.000 0.424 229 S N 3.520 119.234 115.700 0.024 0.000 2.548 229 S HA 0.579 5.049 4.470 -0.000 0.000 0.277 229 S C -0.169 174.408 174.600 -0.038 0.000 1.315 229 S CA -0.347 57.843 58.200 -0.017 0.000 1.050 229 S CB 1.290 64.450 63.200 -0.067 0.000 0.918 229 S HN 0.500 nan 8.310 nan 0.000 0.497 230 V N 4.937 124.833 119.914 -0.029 0.000 2.604 230 V HA 0.563 4.683 4.120 -0.000 0.000 0.305 230 V C -0.323 175.735 176.094 -0.060 0.000 1.043 230 V CA -0.591 61.686 62.300 -0.039 0.000 0.888 230 V CB 1.570 33.381 31.823 -0.019 0.000 0.995 230 V HN 0.751 nan 8.190 nan 0.000 0.429 231 I N 2.714 123.236 120.570 -0.081 0.000 2.582 231 I HA 0.736 4.906 4.170 -0.000 0.000 0.292 231 I C 0.523 176.567 176.117 -0.120 0.000 1.066 231 I CA -0.313 60.917 61.300 -0.116 0.000 1.053 231 I CB 2.369 40.285 38.000 -0.140 0.000 1.241 231 I HN 0.775 nan 8.210 nan 0.000 0.421 232 G N 4.202 112.921 108.800 -0.134 0.000 3.016 232 G HA2 0.784 4.744 3.960 -0.000 0.000 0.270 232 G HA3 0.784 4.744 3.960 -0.000 0.000 0.270 232 G C -1.537 173.248 174.900 -0.193 0.000 1.352 232 G CA -0.456 44.617 45.100 -0.044 0.000 1.060 232 G HN 0.356 nan 8.290 nan 0.000 0.538 233 F N -1.026 118.942 119.950 0.030 0.000 2.551 233 F HA 0.527 5.054 4.527 -0.000 0.000 0.316 233 F C 0.431 176.286 175.800 0.093 0.000 1.089 233 F CA -0.324 57.724 58.000 0.079 0.000 0.915 233 F CB 2.780 41.853 39.000 0.122 0.000 1.186 233 F HN 0.508 nan 8.300 nan 0.000 0.456 234 D N -0.294 120.260 120.400 0.258 0.000 1.598 234 D HA -0.161 4.479 4.640 -0.000 0.000 0.248 234 D C -0.086 176.269 176.300 0.091 0.000 0.798 234 D CA 1.068 55.174 54.000 0.176 0.000 1.124 234 D CB -0.938 39.950 40.800 0.145 0.000 1.461 234 D HN 0.686 nan 8.370 nan 0.000 0.769 235 D N 1.018 121.454 120.400 0.061 0.000 2.697 235 D HA -0.183 4.457 4.640 -0.000 0.000 0.238 235 D C 0.397 176.710 176.300 0.023 0.000 1.152 235 D CA 1.000 55.017 54.000 0.029 0.000 0.666 235 D CB -1.410 39.409 40.800 0.031 0.000 1.037 235 D HN 0.697 nan 8.370 nan 0.000 0.423 236 I N -3.555 117.017 120.570 0.004 0.000 3.161 236 I HA 0.250 4.419 4.170 -0.000 0.000 0.284 236 I C 1.874 178.005 176.117 0.023 0.000 1.252 236 I CA -0.164 61.121 61.300 -0.026 0.000 1.374 236 I CB 0.414 38.377 38.000 -0.061 0.000 1.359 236 I HN 0.037 nan 8.210 nan 0.000 0.606 237 A N 4.397 127.238 122.820 0.035 0.000 1.972 237 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 237 A C 2.029 179.717 177.584 0.172 0.000 1.169 237 A CA 1.971 54.066 52.037 0.096 0.000 0.635 237 A CB -0.984 18.061 19.000 0.076 0.000 0.810 237 A HN 0.905 nan 8.150 nan 0.000 0.446 238 I N -3.323 117.325 120.570 0.131 0.000 3.291 238 I HA 0.137 4.307 4.170 -0.000 0.000 0.279 238 I C 2.123 178.342 176.117 0.171 0.000 1.294 238 I CA 0.858 62.282 61.300 0.207 0.000 1.428 238 I CB -0.401 37.661 38.000 0.104 0.000 1.070 238 I HN 0.150 nan 8.210 nan 0.000 0.478 239 A N 2.508 125.370 122.820 0.069 0.000 1.917 239 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 239 A C 0.001 177.529 177.584 -0.095 0.000 1.182 239 A CA 1.687 53.721 52.037 -0.006 0.000 0.633 239 A CB -1.955 17.034 19.000 -0.019 0.000 0.819 239 A HN 0.446 nan 8.150 nan 0.000 0.448 240 P HA -0.008 nan 4.420 nan 0.000 0.242 240 P C -0.086 176.822 177.300 -0.653 0.000 1.197 240 P CA 0.832 63.636 63.100 -0.493 0.000 0.765 240 P CB -0.160 31.123 31.700 -0.695 0.000 0.936 241 Y N -1.798 118.494 120.300 -0.014 0.000 2.500 241 Y HA 0.137 4.687 4.550 -0.000 0.000 0.246 241 Y C 1.441 177.327 175.900 -0.022 0.000 1.146 241 Y CA -0.383 57.708 58.100 -0.016 0.000 1.230 241 Y CB -0.485 37.967 38.460 -0.014 0.000 1.214 241 Y HN -0.141 nan 8.280 nan 0.000 0.526 242 T N -1.379 113.208 114.554 0.055 0.000 2.813 242 T HA 0.386 4.736 4.350 -0.000 0.000 0.297 242 T C -0.077 174.617 174.700 -0.009 0.000 1.036 242 T CA -0.466 61.645 62.100 0.018 0.000 1.044 242 T CB 1.725 70.591 68.868 -0.003 0.000 0.993 242 T HN -0.139 nan 8.240 nan 0.000 0.535 243 V N 3.940 123.836 119.914 -0.030 0.000 2.305 243 V HA 0.373 4.493 4.120 -0.000 0.000 0.275 243 V C -1.713 174.345 176.094 -0.060 0.000 1.020 243 V CA -1.329 60.945 62.300 -0.044 0.000 0.811 243 V CB 0.627 32.413 31.823 -0.062 0.000 1.031 243 V HN 0.938 nan 8.190 nan 0.000 0.439 244 P HA 0.467 nan 4.420 nan 0.000 0.276 244 P C -0.208 177.072 177.300 -0.034 0.000 1.244 244 P CA -0.336 62.749 63.100 -0.025 0.000 0.801 244 P CB 1.171 32.864 31.700 -0.012 0.000 1.006 245 A N 1.822 124.614 122.820 -0.047 0.000 2.565 245 A HA 0.134 4.454 4.320 -0.000 0.000 0.237 245 A C 0.103 177.651 177.584 -0.060 0.000 1.053 245 A CA -0.193 51.801 52.037 -0.072 0.000 0.755 245 A CB -0.635 18.302 19.000 -0.105 0.000 0.980 245 A HN 0.608 nan 8.150 nan 0.000 0.506 246 L N 3.335 124.522 121.223 -0.060 0.000 2.260 246 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 246 L C 0.321 177.156 176.870 -0.058 0.000 1.057 246 L CA 0.326 55.137 54.840 -0.049 0.000 0.811 246 L CB 0.710 42.747 42.059 -0.036 0.000 1.184 246 L HN 0.570 nan 8.230 nan 0.000 0.429 247 S N 3.370 119.034 115.700 -0.059 0.000 2.537 247 S HA 0.392 4.862 4.470 -0.000 0.000 0.286 247 S C 0.077 174.622 174.600 -0.092 0.000 1.299 247 S CA -0.219 57.939 58.200 -0.069 0.000 1.067 247 S CB 0.502 63.662 63.200 -0.066 0.000 0.864 247 S HN 0.780 nan 8.310 nan 0.000 0.494 248 S N 1.815 117.456 115.700 -0.099 0.000 2.537 248 S HA 0.415 4.885 4.470 -0.000 0.000 0.270 248 S C -0.894 173.623 174.600 -0.137 0.000 1.142 248 S CA -0.734 57.391 58.200 -0.125 0.000 0.870 248 S CB 0.973 64.138 63.200 -0.057 0.000 1.112 248 S HN 0.414 nan 8.310 nan 0.000 0.466 249 V N 4.767 124.541 119.914 -0.233 0.000 2.439 249 V HA 0.310 4.430 4.120 -0.000 0.000 0.271 249 V C 0.509 176.617 176.094 0.024 0.000 1.040 249 V CA -0.081 62.129 62.300 -0.150 0.000 1.002 249 V CB 0.641 32.268 31.823 -0.327 0.000 1.000 249 V HN 0.733 nan 8.190 nan 0.000 0.477 250 K N 5.777 126.199 120.400 0.038 0.000 2.227 250 K HA 0.431 4.751 4.320 -0.000 0.000 0.280 250 K C -0.701 175.955 176.600 0.094 0.000 1.041 250 K CA -0.689 55.639 56.287 0.069 0.000 0.905 250 K CB 0.700 33.227 32.500 0.046 0.000 1.068 250 K HN 0.467 nan 8.250 nan 0.000 0.470 251 I N 6.562 127.200 120.570 0.113 0.000 2.353 251 I HA 0.203 4.373 4.170 -0.000 0.000 0.293 251 I C -1.791 174.355 176.117 0.047 0.000 0.992 251 I CA -2.930 58.428 61.300 0.097 0.000 1.268 251 I CB 1.034 39.116 38.000 0.136 0.000 1.387 251 I HN 0.557 nan 8.210 nan 0.000 0.478 252 P HA 0.092 nan 4.420 nan 0.000 0.232 252 P C 1.167 178.387 177.300 -0.134 0.000 1.738 252 P CA 0.010 63.101 63.100 -0.015 0.000 0.948 252 P CB 0.191 31.938 31.700 0.078 0.000 1.943 253 V N 1.129 120.994 119.914 -0.081 0.000 2.252 253 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 253 V C 2.517 178.505 176.094 -0.177 0.000 1.056 253 V CA 2.751 64.987 62.300 -0.105 0.000 1.022 253 V CB -1.654 30.184 31.823 0.026 0.000 0.641 253 V HN 0.291 nan 8.190 nan 0.000 0.445 254 T N -0.805 113.630 114.554 -0.197 0.000 2.635 254 T HA -0.167 4.182 4.350 -0.000 0.000 0.267 254 T C 0.902 175.421 174.700 -0.301 0.000 1.040 254 T CA 1.370 63.218 62.100 -0.420 0.000 1.156 254 T CB -0.259 68.326 68.868 -0.472 0.000 0.863 254 T HN 0.571 nan 8.240 nan 0.000 0.430 258 Q N 1.080 120.823 119.800 -0.095 0.000 2.119 258 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 258 Q C 1.736 177.722 176.000 -0.022 0.000 0.972 258 Q CA 2.115 57.885 55.803 -0.054 0.000 0.847 258 Q CB 0.337 29.038 28.738 -0.062 0.000 0.903 258 Q HN 0.403 nan 8.270 nan 0.000 0.433 259 E N 1.312 121.507 120.200 -0.009 0.000 2.007 259 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 259 E C 1.708 178.333 176.600 0.043 0.000 0.999 259 E CA 1.113 57.547 56.400 0.056 0.000 0.811 259 E CB -0.306 29.497 29.700 0.172 0.000 0.762 259 E HN 0.320 nan 8.360 nan 0.000 0.450 260 I N -0.010 120.570 120.570 0.017 0.000 2.226 260 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 260 I C 1.598 177.729 176.117 0.024 0.000 1.100 260 I CA 0.899 62.218 61.300 0.031 0.000 1.374 260 I CB -0.001 38.004 38.000 0.009 0.000 1.057 260 I HN 0.243 nan 8.210 nan 0.000 0.413 261 I N 0.747 121.318 120.570 0.003 0.000 2.286 261 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 261 I C 2.672 178.795 176.117 0.010 0.000 1.104 261 I CA 1.528 62.831 61.300 0.004 0.000 1.397 261 I CB -2.241 35.754 38.000 -0.008 0.000 1.072 261 I HN 0.276 nan 8.210 nan 0.000 0.417 262 G N 0.969 109.772 108.800 0.006 0.000 2.421 262 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 262 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 262 G C 1.883 176.808 174.900 0.042 0.000 1.171 262 G CA 0.324 45.429 45.100 0.008 0.000 0.775 262 G HN 0.299 nan 8.290 nan 0.000 0.543 263 R N -0.243 120.286 120.500 0.050 0.000 2.081 263 R HA 0.043 4.383 4.340 -0.000 0.000 0.235 263 R C 2.660 178.979 176.300 0.033 0.000 1.131 263 R CA 0.939 57.088 56.100 0.081 0.000 0.960 263 R CB -0.525 29.819 30.300 0.074 0.000 0.856 263 R HN 0.340 nan 8.270 nan 0.000 0.436 264 L N 0.398 121.630 121.223 0.016 0.000 2.046 264 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 264 L C 2.401 179.258 176.870 -0.022 0.000 1.077 264 L CA 1.289 56.121 54.840 -0.012 0.000 0.747 264 L CB -0.341 41.728 42.059 0.017 0.000 0.896 264 L HN 0.175 nan 8.230 nan 0.000 0.432 265 I N -1.455 119.123 120.570 0.013 0.000 2.252 265 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 265 I C 1.561 177.712 176.117 0.056 0.000 1.102 265 I CA 0.220 61.531 61.300 0.020 0.000 1.385 265 I CB -0.169 37.846 38.000 0.025 0.000 1.064 265 I HN 0.037 nan 8.210 nan 0.000 0.414 269 D N 1.058 121.390 120.400 -0.114 0.000 2.328 269 D HA 0.287 4.927 4.640 -0.000 0.000 0.221 269 D C 1.526 177.734 176.300 -0.153 0.000 1.072 269 D CA 1.357 55.308 54.000 -0.083 0.000 0.850 269 D CB 0.971 41.777 40.800 0.011 0.000 0.922 269 D HN 0.464 nan 8.370 nan 0.000 0.516 270 G N -0.040 108.604 108.800 -0.260 0.000 2.184 270 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.206 270 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.206 270 G C 0.797 175.412 174.900 -0.474 0.000 0.995 270 G CA -0.198 44.740 45.100 -0.270 0.000 0.651 270 G HN 0.554 nan 8.290 nan 0.000 0.511 271 G N 0.101 108.339 108.800 -0.936 0.000 2.684 271 G HA2 0.513 4.473 3.960 -0.000 0.000 0.255 271 G HA3 0.513 4.473 3.960 -0.000 0.000 0.255 271 G C 0.007 174.366 174.900 -0.902 0.000 1.219 271 G CA 0.664 44.730 45.100 -1.723 0.000 0.901 271 G HN 0.782 nan 8.290 nan 0.000 0.548 272 D N -1.998 118.020 120.400 -0.637 0.000 2.450 272 D HA 0.363 5.002 4.640 -0.000 0.000 0.238 272 D C -1.109 175.041 176.300 -0.249 0.000 1.020 272 D CA -1.101 52.708 54.000 -0.319 0.000 1.010 272 D CB 0.975 41.726 40.800 -0.082 0.000 1.342 272 D HN 0.161 nan 8.370 nan 0.000 0.530 273 F N 1.120 121.048 119.950 -0.036 0.000 2.423 273 F HA 0.254 4.781 4.527 -0.000 0.000 0.356 273 F C 0.835 176.660 175.800 0.042 0.000 1.170 273 F CA -0.299 57.687 58.000 -0.023 0.000 1.163 273 F CB 0.385 39.331 39.000 -0.090 0.000 1.318 273 F HN 0.127 nan 8.300 nan 0.000 0.569 274 S N 3.230 119.050 115.700 0.201 0.000 2.652 274 S HA 0.556 5.026 4.470 -0.000 0.000 0.270 274 S C -2.511 172.174 174.600 0.142 0.000 1.243 274 S CA -1.684 56.608 58.200 0.154 0.000 0.999 274 S CB 0.668 63.942 63.200 0.123 0.000 0.973 274 S HN 0.207 nan 8.310 nan 0.000 0.544 275 P HA 0.183 nan 4.420 nan 0.000 0.268 275 P C -2.418 174.934 177.300 0.087 0.000 1.208 275 P CA -0.886 62.268 63.100 0.089 0.000 0.777 275 P CB -0.549 31.186 31.700 0.059 0.000 0.875 276 P HA 0.086 nan 4.420 nan 0.000 0.270 276 P C -0.536 176.797 177.300 0.056 0.000 1.242 276 P CA 0.064 63.234 63.100 0.116 0.000 0.768 276 P CB 0.455 32.246 31.700 0.151 0.000 0.820 277 K N 2.582 122.991 120.400 0.016 0.000 2.351 277 K HA 0.121 4.441 4.320 -0.000 0.000 0.287 277 K C 1.029 177.463 176.600 -0.277 0.000 1.068 277 K CA 0.186 56.367 56.287 -0.176 0.000 0.998 277 K CB 0.051 32.416 32.500 -0.226 0.000 0.968 277 K HN 0.534 nan 8.250 nan 0.000 0.464 278 T N 0.010 114.413 114.554 -0.251 0.000 2.902 278 T HA 0.524 4.874 4.350 -0.000 0.000 0.280 278 T C -0.083 174.298 174.700 -0.532 0.000 0.992 278 T CA -0.626 61.388 62.100 -0.143 0.000 1.015 278 T CB 0.599 69.522 68.868 0.091 0.000 1.044 278 T HN 0.215 nan 8.240 nan 0.000 0.520 279 F N -0.008 119.836 119.950 -0.177 0.000 2.611 279 F HA 0.709 5.236 4.527 -0.000 0.000 0.324 279 F C 0.285 175.932 175.800 -0.254 0.000 1.061 279 F CA -0.714 57.175 58.000 -0.183 0.000 0.954 279 F CB 2.613 41.512 39.000 -0.169 0.000 1.301 279 F HN 0.972 nan 8.300 nan 0.000 0.482 280 S N -0.365 115.348 115.700 0.023 0.000 2.537 280 S HA 0.758 5.228 4.470 -0.000 0.000 0.271 280 S C -0.761 173.858 174.600 0.033 0.000 1.148 280 S CA -0.924 57.256 58.200 -0.033 0.000 0.868 280 S CB 1.258 64.434 63.200 -0.040 0.000 1.115 280 S HN 0.991 nan 8.310 nan 0.000 0.461 281 G N 0.787 109.617 108.800 0.050 0.000 2.528 281 G HA2 0.643 4.603 3.960 -0.000 0.000 0.289 281 G HA3 0.643 4.603 3.960 -0.000 0.000 0.289 281 G C -0.900 174.038 174.900 0.063 0.000 1.192 281 G CA -1.063 44.086 45.100 0.080 0.000 0.921 281 G HN 0.925 nan 8.290 nan 0.000 0.512 282 K N -0.249 120.180 120.400 0.049 0.000 2.345 282 K HA 0.569 4.889 4.320 -0.000 0.000 0.255 282 K C -1.077 175.527 176.600 0.006 0.000 0.934 282 K CA -1.016 55.289 56.287 0.029 0.000 0.801 282 K CB 2.384 34.899 32.500 0.024 0.000 1.137 282 K HN 0.311 nan 8.250 nan 0.000 0.424 283 L N 4.065 125.282 121.223 -0.011 0.000 2.410 283 L HA 0.273 4.613 4.340 -0.000 0.000 0.273 283 L C -0.715 176.134 176.870 -0.035 0.000 1.144 283 L CA -0.037 54.773 54.840 -0.050 0.000 0.863 283 L CB 0.207 42.234 42.059 -0.054 0.000 1.140 283 L HN 0.644 nan 8.230 nan 0.000 0.463 284 I N 6.255 126.798 120.570 -0.045 0.000 2.304 284 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 284 I C 0.248 176.339 176.117 -0.044 0.000 1.018 284 I CA -0.488 60.791 61.300 -0.035 0.000 1.260 284 I CB 0.664 38.645 38.000 -0.031 0.000 1.390 284 I HN 0.613 nan 8.210 nan 0.000 0.475 285 R N 7.011 127.492 120.500 -0.033 0.000 2.202 285 R HA 0.495 4.835 4.340 -0.000 0.000 0.334 285 R C -0.267 176.013 176.300 -0.034 0.000 1.036 285 R CA -0.354 55.728 56.100 -0.030 0.000 0.878 285 R CB 1.167 31.457 30.300 -0.017 0.000 1.067 285 R HN 0.609 nan 8.270 nan 0.000 0.457 286 R N 1.069 121.545 120.500 -0.039 0.000 3.045 286 R HA 0.228 4.567 4.340 -0.000 0.000 0.245 286 R C -0.057 176.223 176.300 -0.033 0.000 1.333 286 R CA -1.064 55.008 56.100 -0.045 0.000 1.036 286 R CB 0.509 30.770 30.300 -0.065 0.000 1.340 286 R HN 0.407 nan 8.270 nan 0.000 0.488 287 D N 0.759 121.137 120.400 -0.036 0.000 2.309 287 D HA -0.101 4.539 4.640 -0.000 0.000 0.212 287 D C 1.446 177.738 176.300 -0.013 0.000 0.968 287 D CA 1.407 55.394 54.000 -0.022 0.000 0.882 287 D CB -0.040 40.746 40.800 -0.024 0.000 0.918 287 D HN 0.453 nan 8.370 nan 0.000 0.503 288 S N -0.401 115.288 115.700 -0.019 0.000 2.607 288 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 288 S C 0.624 175.221 174.600 -0.005 0.000 0.969 288 S CA -0.297 57.895 58.200 -0.012 0.000 0.927 288 S CB 0.020 63.206 63.200 -0.023 0.000 0.772 288 S HN 0.111 nan 8.310 nan 0.000 0.533 289 L N 1.978 123.200 121.223 -0.002 0.000 2.333 289 L HA 0.808 5.148 4.340 -0.000 0.000 0.280 289 L C -0.746 176.148 176.870 0.040 0.000 1.004 289 L CA -1.026 53.822 54.840 0.015 0.000 0.820 289 L CB 1.575 43.633 42.059 -0.002 0.000 1.247 289 L HN 0.444 nan 8.230 nan 0.000 0.416 290 I N 1.540 122.161 120.570 0.085 0.000 3.298 290 I HA 0.887 5.057 4.170 -0.000 0.000 0.315 290 I C -0.533 175.672 176.117 0.146 0.000 1.293 290 I CA -1.119 60.233 61.300 0.086 0.000 0.926 290 I CB 1.550 39.580 38.000 0.050 0.000 1.321 290 I HN 0.700 nan 8.210 nan 0.000 0.487 291 A N 1.810 124.657 122.820 0.045 0.000 2.386 291 A HA 0.671 4.991 4.320 -0.000 0.000 0.246 291 A C -2.324 175.201 177.584 -0.098 0.000 1.089 291 A CA -0.818 51.170 52.037 -0.080 0.000 0.790 291 A CB -0.981 17.963 19.000 -0.093 0.000 1.042 291 A HN 0.666 nan 8.150 nan 0.000 0.497 292 P HA 0.238 nan 4.420 nan 0.000 0.277 292 P C -0.085 177.181 177.300 -0.057 0.000 1.276 292 P CA -0.107 62.931 63.100 -0.104 0.000 0.788 292 P CB 0.497 32.095 31.700 -0.170 0.000 1.114 293 S N 0.000 115.685 115.700 -0.025 0.000 2.498 293 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 293 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 293 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517