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 3al9_1_B DATA FIRST_RESID 38 DATA SEQUENCE YSTFHSENRD WTFNHLTVHR RTGAVYVGAI NRVYKLTGNL TIQVAHKTGP DATA SEQUENCE EEDNKAcYPP LIVQPcSEVL TLTNNVNKLL IIDYSENRLL AcGSLYQGVc DATA SEQUENCE KLLRLDDLFI LVEPSHKKEH YLSSVNKTGT MYGVIVRSEG EDGKLFIGTA DATA SEQUENCE VDGKQDYFPT LSSRKLPRDP ESSAMLDYEL HSDFVSSLIK IPSDTLALVS DATA SEQUENCE HFDIFYIYGF ASGGFVYFLT VQPETPXXXX XXXXXXLFYT SRIVRLcKDD DATA SEQUENCE PKFHSYVSLP FGcTRAGVEY RLLQAAYLAK PGEALAQAFN ISSDEDVLFA DATA SEQUENCE IFSKGQKQYH HPPDDSALcA FPIRAINLQI KERLQScYHG EGNLELNWLL DATA SEQUENCE GKDVQcTKAP VPIDDNFcGL DINQPLGGST PVEGLTLYTT SRDRLTSVAS DATA SEQUENCE YVYNGYSVVF VGTKSGKLKK IRADGPPHGG VQYEMVSVFK DGSPILRDMA DATA SEQUENCE FSINQLYLYV MSERQVTRVP VEScEQYTTc GEcLSSGDPH cGWcALHNMc DATA SEQUENCE SRRDKcQRAW EANRFAASIS QcMSSR 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 38 Y HA 0.000 nan 4.550 nan 0.000 0.201 38 Y C 0.000 175.881 175.900 -0.032 0.000 1.272 38 Y CA 0.000 58.078 58.100 -0.036 0.000 1.940 38 Y CB 0.000 38.420 38.460 -0.066 0.000 1.050 39 S N 1.421 117.189 115.700 0.113 0.000 2.558 39 S HA 0.371 4.841 4.470 0.001 0.000 0.293 39 S C 0.216 174.862 174.600 0.076 0.000 1.292 39 S CA 0.466 58.697 58.200 0.052 0.000 1.063 39 S CB 0.573 63.753 63.200 -0.032 0.000 0.831 39 S HN 0.584 nan 8.310 nan 0.000 0.499 40 T N 2.421 117.033 114.554 0.096 0.000 2.956 40 T HA 0.552 4.902 4.350 0.001 0.000 0.312 40 T C -1.938 172.856 174.700 0.157 0.000 1.151 40 T CA -0.560 61.597 62.100 0.095 0.000 1.024 40 T CB 0.610 69.509 68.868 0.051 0.000 1.140 40 T HN 0.403 nan 8.240 nan 0.000 0.473 41 F N 4.955 124.866 119.950 -0.065 0.000 2.499 41 F HA 0.530 5.058 4.527 0.001 0.000 0.333 41 F C -0.350 175.455 175.800 0.009 0.000 1.138 41 F CA -0.782 57.201 58.000 -0.027 0.000 0.945 41 F CB 1.019 39.960 39.000 -0.098 0.000 1.181 41 F HN 0.607 nan 8.300 nan 0.000 0.435 42 H N 3.098 121.912 119.070 -0.427 0.000 2.525 42 H HA 0.279 4.835 4.556 0.001 0.000 0.339 42 H C 0.189 175.125 175.328 -0.652 0.000 1.109 42 H CA -0.147 55.691 56.048 -0.351 0.000 1.352 42 H CB 1.698 31.323 29.762 -0.228 0.000 1.461 42 H HN 0.667 nan 8.280 nan 0.000 0.533 43 S N 1.454 116.943 115.700 -0.351 0.000 2.568 43 S HA -0.045 4.426 4.470 0.001 0.000 0.282 43 S C 1.104 175.535 174.600 -0.282 0.000 1.338 43 S CA -0.520 57.382 58.200 -0.497 0.000 1.045 43 S CB 0.655 63.434 63.200 -0.702 0.000 0.873 43 S HN 0.762 nan 8.310 nan 0.000 0.516 44 E N 1.156 121.260 120.200 -0.161 0.000 2.358 44 E HA -0.036 4.314 4.350 0.001 0.000 0.195 44 E C 0.437 176.917 176.600 -0.200 0.000 1.010 44 E CA 0.239 56.573 56.400 -0.110 0.000 0.856 44 E CB -0.076 29.648 29.700 0.039 0.000 0.795 44 E HN 0.601 nan 8.360 nan 0.000 0.504 45 N N 0.430 118.971 118.700 -0.265 0.000 2.249 45 N HA 0.153 4.893 4.740 0.001 0.000 0.296 45 N C 0.018 175.337 175.510 -0.319 0.000 1.051 45 N CA -0.575 52.218 53.050 -0.428 0.000 0.815 45 N CB 1.598 39.519 38.487 -0.944 0.000 1.487 45 N HN -0.115 nan 8.380 nan 0.000 0.475 46 R N 0.866 121.202 120.500 -0.274 0.000 2.193 46 R HA -0.043 4.298 4.340 0.001 0.000 0.229 46 R C 0.116 176.316 176.300 -0.167 0.000 1.110 46 R CA 1.167 57.149 56.100 -0.196 0.000 0.988 46 R CB 0.254 30.462 30.300 -0.153 0.000 0.871 46 R HN 0.600 nan 8.270 nan 0.000 0.458 47 D N -0.974 119.304 120.400 -0.203 0.000 2.240 47 D HA -0.076 4.564 4.640 0.001 0.000 0.206 47 D C 0.151 176.543 176.300 0.153 0.000 0.963 47 D CA 0.600 54.566 54.000 -0.057 0.000 0.863 47 D CB 0.135 40.900 40.800 -0.059 0.000 0.973 47 D HN 0.146 nan 8.370 nan 0.000 0.501 48 W N 3.887 125.118 121.300 -0.116 0.000 1.864 48 W HA 0.186 4.847 4.660 0.001 0.000 0.425 48 W C 0.603 177.002 176.519 -0.200 0.000 0.791 48 W CA -1.153 56.123 57.345 -0.114 0.000 1.650 48 W CB -1.337 28.077 29.460 -0.076 0.000 1.791 48 W HN -0.238 nan 8.180 nan 0.000 0.266 49 T N -1.633 112.933 114.554 0.020 0.000 2.860 49 T HA 0.348 4.698 4.350 0.001 0.000 0.299 49 T C 0.049 174.705 174.700 -0.074 0.000 1.045 49 T CA -0.459 61.568 62.100 -0.122 0.000 1.071 49 T CB 1.058 69.892 68.868 -0.057 0.000 0.985 49 T HN -0.048 nan 8.240 nan 0.000 0.537 50 F N 1.561 121.538 119.950 0.046 0.000 2.429 50 F HA 0.357 4.884 4.527 0.001 0.000 0.348 50 F C 1.418 177.209 175.800 -0.015 0.000 1.109 50 F CA -0.788 57.246 58.000 0.057 0.000 1.232 50 F CB 0.427 39.454 39.000 0.045 0.000 1.157 50 F HN 0.724 nan 8.300 nan 0.000 0.564 51 N N -0.349 118.462 118.700 0.185 0.000 2.742 51 N HA 0.105 4.845 4.740 0.001 0.000 0.233 51 N C -0.647 174.618 175.510 -0.409 0.000 1.033 51 N CA -0.166 52.808 53.050 -0.126 0.000 0.993 51 N CB 0.390 38.852 38.487 -0.041 0.000 1.544 51 N HN 0.397 nan 8.380 nan 0.000 0.459 52 H N -0.273 118.892 119.070 0.158 0.000 2.928 52 H HA 0.547 5.103 4.556 0.001 0.000 0.371 52 H C -1.423 173.967 175.328 0.103 0.000 1.186 52 H CA -0.643 55.481 56.048 0.127 0.000 1.134 52 H CB 2.729 32.552 29.762 0.102 0.000 1.824 52 H HN -0.031 nan 8.280 nan 0.000 0.554 53 L N 0.846 122.207 121.223 0.230 0.000 2.482 53 L HA 0.500 4.841 4.340 0.001 0.000 0.263 53 L C -1.066 175.896 176.870 0.154 0.000 0.957 53 L CA -0.233 54.687 54.840 0.132 0.000 0.836 53 L CB 2.466 44.558 42.059 0.056 0.000 1.324 53 L HN 0.681 nan 8.230 nan 0.000 0.406 54 T N 2.890 117.525 114.554 0.136 0.000 2.900 54 T HA 0.711 5.062 4.350 0.001 0.000 0.303 54 T C -1.685 173.112 174.700 0.161 0.000 1.142 54 T CA -0.364 61.832 62.100 0.159 0.000 1.007 54 T CB 1.747 70.696 68.868 0.136 0.000 1.156 54 T HN 0.336 nan 8.240 nan 0.000 0.490 55 V N 4.526 124.554 119.914 0.189 0.000 2.448 55 V HA 0.392 4.512 4.120 0.001 0.000 0.295 55 V C 0.134 176.413 176.094 0.308 0.000 1.025 55 V CA -0.984 61.433 62.300 0.194 0.000 0.859 55 V CB 1.397 33.331 31.823 0.184 0.000 0.988 55 V HN 0.905 nan 8.190 nan 0.000 0.431 56 H N 5.917 125.159 119.070 0.286 0.000 3.091 56 H HA 0.068 4.625 4.556 0.001 0.000 0.289 56 H C 1.438 176.959 175.328 0.321 0.000 0.995 56 H CA 0.288 56.555 56.048 0.366 0.000 1.461 56 H CB 0.783 30.760 29.762 0.359 0.000 1.510 56 H HN 0.750 nan 8.280 nan 0.000 0.546 57 R N 3.823 124.450 120.500 0.212 0.000 2.280 57 R HA -0.046 4.295 4.340 0.001 0.000 0.207 57 R C 1.630 178.036 176.300 0.177 0.000 1.043 57 R CA 0.785 56.965 56.100 0.134 0.000 1.006 57 R CB 0.260 30.525 30.300 -0.057 0.000 0.885 57 R HN 0.460 nan 8.270 nan 0.000 0.467 58 R N 0.790 121.522 120.500 0.385 0.000 2.140 58 R HA 0.010 4.351 4.340 0.001 0.000 0.200 58 R C 1.936 178.420 176.300 0.307 0.000 1.069 58 R CA 1.296 57.597 56.100 0.335 0.000 1.088 58 R CB 0.160 30.656 30.300 0.327 0.000 1.012 58 R HN 0.360 nan 8.270 nan 0.000 0.500 59 T N -3.110 111.663 114.554 0.364 0.000 3.014 59 T HA 0.129 4.479 4.350 0.001 0.000 0.263 59 T C 1.401 176.169 174.700 0.115 0.000 1.078 59 T CA 0.924 63.083 62.100 0.099 0.000 1.135 59 T CB 0.333 69.128 68.868 -0.123 0.000 0.895 59 T HN 0.434 nan 8.240 nan 0.000 0.480 60 G N 1.470 110.391 108.800 0.202 0.000 2.159 60 G HA2 -0.057 3.903 3.960 0.001 0.000 0.256 60 G HA3 -0.057 3.903 3.960 0.001 0.000 0.256 60 G C 0.294 175.218 174.900 0.039 0.000 0.977 60 G CA 0.035 45.224 45.100 0.149 0.000 0.652 60 G HN 1.224 nan 8.290 nan 0.000 0.531 61 A N -0.279 122.532 122.820 -0.015 0.000 2.462 61 A HA 0.618 4.939 4.320 0.001 0.000 0.243 61 A C 0.561 177.922 177.584 -0.372 0.000 1.076 61 A CA 0.496 52.381 52.037 -0.254 0.000 0.773 61 A CB 0.842 19.615 19.000 -0.378 0.000 1.010 61 A HN 1.187 nan 8.150 nan 0.000 0.493 62 V N 3.241 122.843 119.914 -0.521 0.000 2.370 62 V HA 0.302 4.422 4.120 0.001 0.000 0.279 62 V C -0.984 174.786 176.094 -0.539 0.000 1.029 62 V CA -0.168 61.831 62.300 -0.501 0.000 0.870 62 V CB 0.295 31.738 31.823 -0.634 0.000 0.984 62 V HN 0.700 nan 8.190 nan 0.000 0.451 63 Y N 3.303 123.543 120.300 -0.100 0.000 2.335 63 Y HA 0.642 5.192 4.550 0.001 0.000 0.338 63 Y C 0.021 175.913 175.900 -0.013 0.000 0.977 63 Y CA -0.828 57.248 58.100 -0.040 0.000 1.114 63 Y CB 1.956 40.402 38.460 -0.022 0.000 1.182 63 Y HN 0.364 nan 8.280 nan 0.000 0.463 64 V N 2.899 122.922 119.914 0.181 0.000 2.487 64 V HA 0.678 4.798 4.120 0.001 0.000 0.298 64 V C 0.241 176.503 176.094 0.280 0.000 1.028 64 V CA -0.941 61.477 62.300 0.197 0.000 0.860 64 V CB 1.742 33.659 31.823 0.157 0.000 0.991 64 V HN 0.940 nan 8.190 nan 0.000 0.427 65 G N 2.946 111.898 108.800 0.254 0.000 2.332 65 G HA2 0.753 4.713 3.960 0.001 0.000 0.310 65 G HA3 0.753 4.713 3.960 0.001 0.000 0.310 65 G C -0.366 174.710 174.900 0.293 0.000 1.123 65 G CA 0.172 45.410 45.100 0.229 0.000 0.873 65 G HN 1.145 nan 8.290 nan 0.000 0.460 66 A N 2.180 125.148 122.820 0.246 0.000 2.564 66 A HA 0.744 5.064 4.320 0.001 0.000 0.288 66 A C -0.232 177.403 177.584 0.086 0.000 1.164 66 A CA -0.871 51.325 52.037 0.264 0.000 0.712 66 A CB 0.894 20.172 19.000 0.463 0.000 1.303 66 A HN 0.698 nan 8.150 nan 0.000 0.418 67 I N 2.091 122.687 120.570 0.042 0.000 2.662 67 I HA -0.003 4.168 4.170 0.001 0.000 0.285 67 I C 0.228 176.184 176.117 -0.268 0.000 1.161 67 I CA 0.435 61.678 61.300 -0.096 0.000 1.415 67 I CB -0.171 37.785 38.000 -0.073 0.000 1.385 67 I HN 0.692 nan 8.210 nan 0.000 0.552 68 N N 4.355 122.843 118.700 -0.354 0.000 2.828 68 N HA -0.175 4.565 4.740 0.001 0.000 0.248 68 N C -0.423 174.904 175.510 -0.305 0.000 1.044 68 N CA 0.940 53.702 53.050 -0.479 0.000 0.851 68 N CB -0.564 37.279 38.487 -1.072 0.000 1.136 68 N HN 0.584 nan 8.380 nan 0.000 0.572 69 R N -0.456 119.928 120.500 -0.194 0.000 2.604 69 R HA 0.556 4.896 4.340 0.001 0.000 0.270 69 R C -0.967 175.194 176.300 -0.232 0.000 1.052 69 R CA -0.561 55.379 56.100 -0.266 0.000 0.902 69 R CB 1.913 31.934 30.300 -0.464 0.000 1.233 69 R HN -0.089 nan 8.270 nan 0.000 0.455 70 V N 3.508 123.290 119.914 -0.219 0.000 2.487 70 V HA 0.496 4.616 4.120 0.001 0.000 0.298 70 V C -1.150 174.860 176.094 -0.140 0.000 1.028 70 V CA -0.786 61.450 62.300 -0.108 0.000 0.860 70 V CB 1.506 33.311 31.823 -0.030 0.000 0.991 70 V HN 0.549 nan 8.190 nan 0.000 0.427 71 Y N 2.607 123.008 120.300 0.169 0.000 2.446 71 Y HA 0.570 5.120 4.550 0.001 0.000 0.338 71 Y C 0.232 176.140 175.900 0.013 0.000 1.055 71 Y CA -0.917 57.237 58.100 0.091 0.000 1.101 71 Y CB 1.727 40.211 38.460 0.040 0.000 1.221 71 Y HN 0.462 nan 8.280 nan 0.000 0.460 72 K N 4.104 124.572 120.400 0.113 0.000 2.339 72 K HA 0.632 4.953 4.320 0.001 0.000 0.264 72 K C -1.771 174.681 176.600 -0.247 0.000 0.986 72 K CA -0.303 55.892 56.287 -0.155 0.000 0.866 72 K CB 0.452 32.903 32.500 -0.081 0.000 1.103 72 K HN 0.717 nan 8.250 nan 0.000 0.441 73 L N 2.615 123.603 121.223 -0.392 0.000 2.330 73 L HA 0.460 4.800 4.340 0.001 0.000 0.271 73 L C 0.758 177.425 176.870 -0.337 0.000 1.013 73 L CA -1.139 53.465 54.840 -0.393 0.000 0.816 73 L CB 1.736 43.485 42.059 -0.516 0.000 1.287 73 L HN 0.728 nan 8.230 nan 0.000 0.435 74 T N -1.890 112.519 114.554 -0.243 0.000 2.701 74 T HA 0.123 4.473 4.350 0.001 0.000 0.303 74 T C 1.364 175.965 174.700 -0.166 0.000 1.030 74 T CA -0.022 61.975 62.100 -0.172 0.000 1.010 74 T CB 0.888 69.690 68.868 -0.110 0.000 1.007 74 T HN 0.740 nan 8.240 nan 0.000 0.532 75 G N 1.164 109.912 108.800 -0.086 0.000 2.450 75 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 75 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 75 G C 1.218 176.128 174.900 0.017 0.000 1.130 75 G CA 0.806 45.907 45.100 0.000 0.000 0.760 75 G HN 0.931 nan 8.290 nan 0.000 0.557 76 N N 0.211 118.880 118.700 -0.052 0.000 2.313 76 N HA 0.172 4.912 4.740 0.001 0.000 0.207 76 N C 0.721 176.200 175.510 -0.051 0.000 1.141 76 N CA -0.372 52.636 53.050 -0.069 0.000 0.830 76 N CB -0.305 38.138 38.487 -0.074 0.000 1.008 76 N HN 0.356 nan 8.380 nan 0.000 0.481 77 L N -1.366 119.801 121.223 -0.093 0.000 3.938 77 L HA -0.182 4.159 4.340 0.001 0.000 0.405 77 L C -0.952 175.824 176.870 -0.157 0.000 1.202 77 L CA 0.441 55.191 54.840 -0.150 0.000 0.920 77 L CB -2.805 39.233 42.059 -0.035 0.000 2.054 77 L HN 0.165 nan 8.230 nan 0.000 0.815 78 T N 0.975 115.441 114.554 -0.147 0.000 2.780 78 T HA 0.459 4.810 4.350 0.001 0.000 0.294 78 T C 0.487 175.060 174.700 -0.212 0.000 0.949 78 T CA -0.333 61.697 62.100 -0.117 0.000 1.074 78 T CB 2.135 70.965 68.868 -0.063 0.000 0.910 78 T HN 0.244 nan 8.240 nan 0.000 0.501 79 I N 3.499 123.938 120.570 -0.217 0.000 2.618 79 I HA -0.010 4.161 4.170 0.001 0.000 0.284 79 I C 1.077 177.140 176.117 -0.090 0.000 1.146 79 I CA 0.408 61.573 61.300 -0.226 0.000 1.425 79 I CB 0.633 38.558 38.000 -0.124 0.000 1.383 79 I HN 0.768 nan 8.210 nan 0.000 0.562 80 Q N 4.763 124.514 119.800 -0.082 0.000 2.581 80 Q HA 0.254 4.595 4.340 0.001 0.000 0.222 80 Q C -0.724 175.293 176.000 0.028 0.000 0.904 80 Q CA 0.361 56.146 55.803 -0.030 0.000 0.923 80 Q CB 0.948 29.652 28.738 -0.058 0.000 1.117 80 Q HN 0.539 nan 8.270 nan 0.000 0.618 81 V N 0.500 120.447 119.914 0.055 0.000 2.656 81 V HA 0.698 4.818 4.120 0.001 0.000 0.307 81 V C -1.185 175.030 176.094 0.201 0.000 1.051 81 V CA -0.896 61.476 62.300 0.120 0.000 0.893 81 V CB 1.705 33.602 31.823 0.123 0.000 0.999 81 V HN 0.191 nan 8.190 nan 0.000 0.426 82 A N 2.566 125.516 122.820 0.217 0.000 2.323 82 A HA 0.678 4.999 4.320 0.001 0.000 0.305 82 A C -0.861 176.796 177.584 0.122 0.000 1.275 82 A CA -0.422 51.757 52.037 0.237 0.000 0.804 82 A CB 0.218 19.431 19.000 0.356 0.000 1.152 82 A HN 1.069 nan 8.150 nan 0.000 0.487 83 H N 2.177 121.220 119.070 -0.045 0.000 2.519 83 H HA 0.462 5.018 4.556 0.001 0.000 0.316 83 H C -0.274 174.995 175.328 -0.098 0.000 1.065 83 H CA -0.291 55.731 56.048 -0.043 0.000 1.264 83 H CB 0.713 30.458 29.762 -0.030 0.000 1.413 83 H HN 0.516 nan 8.280 nan 0.000 0.465 84 K N 3.685 123.870 120.400 -0.358 0.000 2.258 84 K HA 0.100 4.420 4.320 0.001 0.000 0.284 84 K C 0.468 176.927 176.600 -0.234 0.000 1.051 84 K CA 0.156 56.299 56.287 -0.240 0.000 0.923 84 K CB 1.143 33.536 32.500 -0.179 0.000 1.046 84 K HN 0.815 nan 8.250 nan 0.000 0.474 85 T N -1.295 113.180 114.554 -0.132 0.000 3.044 85 T HA 0.293 4.643 4.350 0.001 0.000 0.260 85 T C 0.736 175.353 174.700 -0.138 0.000 1.019 85 T CA -0.006 62.050 62.100 -0.073 0.000 0.921 85 T CB 0.525 69.378 68.868 -0.026 0.000 1.053 85 T HN 0.668 nan 8.240 nan 0.000 0.533 86 G N 1.641 110.311 108.800 -0.217 0.000 2.341 86 G HA2 0.533 4.493 3.960 0.001 0.000 0.299 86 G HA3 0.533 4.493 3.960 0.001 0.000 0.299 86 G C -3.301 171.396 174.900 -0.339 0.000 1.274 86 G CA -0.848 44.102 45.100 -0.249 0.000 0.853 86 G HN 0.079 nan 8.290 nan 0.000 0.493 87 P HA 0.559 nan 4.420 nan 0.000 0.276 87 P C -0.785 176.438 177.300 -0.128 0.000 1.261 87 P CA 0.123 63.086 63.100 -0.229 0.000 0.800 87 P CB 1.883 33.489 31.700 -0.157 0.000 1.066 88 E N -1.057 119.070 120.200 -0.122 0.000 2.430 88 E HA 0.186 4.537 4.350 0.001 0.000 0.279 88 E C -0.942 175.627 176.600 -0.052 0.000 1.003 88 E CA -0.701 55.662 56.400 -0.062 0.000 0.801 88 E CB 1.274 30.962 29.700 -0.021 0.000 1.313 88 E HN 0.317 nan 8.360 nan 0.000 0.459 89 E N 1.751 121.959 120.200 0.014 0.000 2.415 89 E HA 0.106 4.457 4.350 0.001 0.000 0.260 89 E C -0.845 175.782 176.600 0.046 0.000 1.016 89 E CA 0.765 57.182 56.400 0.029 0.000 0.924 89 E CB 0.676 30.406 29.700 0.050 0.000 0.961 89 E HN 0.333 nan 8.360 nan 0.000 0.459 90 D N 1.827 122.230 120.400 0.005 0.000 2.639 90 D HA 0.335 4.975 4.640 0.001 0.000 0.271 90 D C -1.509 174.799 176.300 0.014 0.000 1.254 90 D CA -0.612 53.393 54.000 0.008 0.000 0.810 90 D CB 1.368 42.085 40.800 -0.139 0.000 1.351 90 D HN 0.233 nan 8.370 nan 0.000 0.427 91 N N 0.444 119.164 118.700 0.034 0.000 2.455 91 N HA 0.122 4.863 4.740 0.001 0.000 0.285 91 N C -0.206 175.340 175.510 0.060 0.000 1.080 91 N CA -0.377 52.696 53.050 0.040 0.000 0.932 91 N CB 1.774 40.288 38.487 0.045 0.000 1.610 91 N HN 0.495 nan 8.380 nan 0.000 0.493 92 K N 1.525 121.964 120.400 0.066 0.000 2.525 92 K HA 0.173 4.493 4.320 0.001 0.000 0.192 92 K C 0.971 177.661 176.600 0.150 0.000 1.029 92 K CA 0.785 57.136 56.287 0.107 0.000 1.029 92 K CB 0.232 32.792 32.500 0.100 0.000 0.814 92 K HN 0.312 nan 8.250 nan 0.000 0.503 93 A N 0.771 123.663 122.820 0.121 0.000 2.208 93 A HA 0.080 4.401 4.320 0.001 0.000 0.209 93 A C 0.536 178.203 177.584 0.138 0.000 1.161 93 A CA -0.103 52.015 52.037 0.135 0.000 0.782 93 A CB -0.218 18.840 19.000 0.097 0.000 0.816 93 A HN 0.468 nan 8.150 nan 0.000 0.477 94 c N 0.597 119.264 118.600 0.111 0.000 2.345 94 c HA 0.414 4.984 4.570 0.001 0.000 0.349 94 c C -0.326 173.805 174.090 0.068 0.000 1.130 94 c CA -0.274 56.100 56.329 0.074 0.000 1.574 94 c CB -2.469 40.067 42.510 0.044 0.000 2.108 94 c HN 0.460 nan 8.230 nan 0.000 0.516 95 Y N 5.569 125.819 120.300 -0.082 0.000 2.326 95 Y HA 0.532 5.082 4.550 0.001 0.000 0.329 95 Y C -1.987 173.789 175.900 -0.207 0.000 0.973 95 Y CA -1.935 56.022 58.100 -0.238 0.000 1.162 95 Y CB 1.116 39.298 38.460 -0.463 0.000 1.147 95 Y HN 0.550 nan 8.280 nan 0.000 0.456 96 P HA 0.437 nan 4.420 nan 0.000 0.279 96 P C -2.845 174.183 177.300 -0.453 0.000 1.276 96 P CA -1.704 60.887 63.100 -0.849 0.000 0.801 96 P CB 0.583 31.910 31.700 -0.622 0.000 1.127 97 P HA 0.142 nan 4.420 nan 0.000 0.275 97 P C 1.164 178.363 177.300 -0.169 0.000 1.270 97 P CA -0.205 62.743 63.100 -0.253 0.000 0.791 97 P CB 0.295 31.824 31.700 -0.284 0.000 1.089 98 L N -0.116 121.029 121.223 -0.130 0.000 2.083 98 L HA -0.141 4.199 4.340 0.001 0.000 0.209 98 L C 2.387 179.166 176.870 -0.151 0.000 1.083 98 L CA 1.293 56.063 54.840 -0.117 0.000 0.752 98 L CB -0.560 41.457 42.059 -0.069 0.000 0.899 98 L HN 0.387 nan 8.230 nan 0.000 0.433 99 I N -0.025 120.410 120.570 -0.224 0.000 2.264 99 I HA -0.259 3.911 4.170 0.001 0.000 0.248 99 I C 2.273 178.342 176.117 -0.080 0.000 1.111 99 I CA 1.534 62.741 61.300 -0.156 0.000 1.382 99 I CB 0.205 38.108 38.000 -0.163 0.000 1.060 99 I HN 0.164 nan 8.210 nan 0.000 0.418 100 V N -1.018 118.857 119.914 -0.065 0.000 2.278 100 V HA -0.023 4.097 4.120 0.001 0.000 0.238 100 V C 1.058 177.121 176.094 -0.053 0.000 1.039 100 V CA 0.474 62.751 62.300 -0.038 0.000 1.017 100 V CB -1.016 30.800 31.823 -0.013 0.000 0.657 100 V HN 0.355 nan 8.190 nan 0.000 0.462 101 Q N 0.848 120.607 119.800 -0.068 0.000 2.215 101 Q HA 0.515 4.855 4.340 0.001 0.000 0.256 101 Q C -2.681 173.290 176.000 -0.050 0.000 0.972 101 Q CA -2.199 53.571 55.803 -0.055 0.000 0.889 101 Q CB 1.356 30.058 28.738 -0.059 0.000 1.281 101 Q HN 0.333 nan 8.270 nan 0.000 0.456 102 P HA 0.080 nan 4.420 nan 0.000 0.275 102 P C -0.958 176.331 177.300 -0.018 0.000 1.228 102 P CA -0.367 62.719 63.100 -0.024 0.000 0.786 102 P CB 0.619 32.309 31.700 -0.016 0.000 0.927 103 c N 1.646 120.240 118.600 -0.009 0.000 2.335 103 c HA 0.393 4.963 4.570 0.001 0.000 0.363 103 c C 2.100 176.196 174.090 0.010 0.000 1.198 103 c CA 0.164 56.494 56.329 0.001 0.000 2.279 103 c CB 0.568 43.084 42.510 0.011 0.000 2.334 103 c HN 0.625 nan 8.230 nan 0.000 0.559 104 S N 0.008 115.719 115.700 0.017 0.000 2.502 104 S HA 0.126 4.596 4.470 0.001 0.000 0.228 104 S C 0.553 175.167 174.600 0.024 0.000 1.061 104 S CA 0.279 58.491 58.200 0.019 0.000 0.935 104 S CB -0.140 63.073 63.200 0.022 0.000 0.809 104 S HN 0.842 nan 8.310 nan 0.000 0.510 105 E N 0.770 120.988 120.200 0.030 0.000 2.342 105 E HA 0.268 4.619 4.350 0.001 0.000 0.257 105 E C -0.931 175.687 176.600 0.029 0.000 1.150 105 E CA -0.366 56.053 56.400 0.032 0.000 0.926 105 E CB 0.942 30.666 29.700 0.041 0.000 1.074 105 E HN -0.017 nan 8.360 nan 0.000 0.449 106 V N 3.392 123.323 119.914 0.028 0.000 2.508 106 V HA 0.107 4.227 4.120 0.001 0.000 0.281 106 V C 0.225 176.335 176.094 0.027 0.000 1.041 106 V CA -0.117 62.198 62.300 0.025 0.000 1.016 106 V CB 0.153 31.989 31.823 0.022 0.000 0.984 106 V HN 0.472 nan 8.190 nan 0.000 0.478 107 L N 4.623 125.862 121.223 0.026 0.000 2.375 107 L HA 0.585 4.926 4.340 0.001 0.000 0.271 107 L C 0.363 177.246 176.870 0.021 0.000 1.107 107 L CA 0.035 54.891 54.840 0.027 0.000 0.806 107 L CB 1.272 43.350 42.059 0.032 0.000 1.146 107 L HN 0.634 nan 8.230 nan 0.000 0.447 108 T N 2.144 116.708 114.554 0.016 0.000 2.909 108 T HA 0.323 4.674 4.350 0.001 0.000 0.299 108 T C -0.645 174.056 174.700 0.001 0.000 1.073 108 T CA -0.614 61.493 62.100 0.011 0.000 0.999 108 T CB 2.022 70.897 68.868 0.011 0.000 1.098 108 T HN 0.273 nan 8.240 nan 0.000 0.477 109 L N 3.379 124.605 121.223 0.005 0.000 2.615 109 L HA 0.301 4.642 4.340 0.001 0.000 0.271 109 L C -0.110 176.747 176.870 -0.021 0.000 1.183 109 L CA 1.107 55.945 54.840 -0.004 0.000 0.933 109 L CB -0.300 41.768 42.059 0.015 0.000 1.199 109 L HN 0.672 nan 8.230 nan 0.000 0.487 110 T N 4.852 119.369 114.554 -0.061 0.000 2.812 110 T HA 0.398 4.748 4.350 0.001 0.000 0.282 110 T C -0.182 174.437 174.700 -0.134 0.000 0.990 110 T CA -0.772 61.277 62.100 -0.086 0.000 0.960 110 T CB 0.806 69.609 68.868 -0.107 0.000 0.948 110 T HN 0.497 nan 8.240 nan 0.000 0.438 111 N N 2.962 121.587 118.700 -0.124 0.000 2.479 111 N HA 0.095 4.836 4.740 0.001 0.000 0.257 111 N C -0.122 175.268 175.510 -0.200 0.000 1.232 111 N CA -0.133 52.797 53.050 -0.201 0.000 0.920 111 N CB 0.347 38.737 38.487 -0.161 0.000 1.105 111 N HN 0.468 nan 8.380 nan 0.000 0.444 112 N N 1.327 119.880 118.700 -0.246 0.000 2.527 112 N HA 0.157 4.898 4.740 0.001 0.000 0.236 112 N C -1.277 174.152 175.510 -0.135 0.000 0.999 112 N CA -0.352 52.584 53.050 -0.190 0.000 0.935 112 N CB 0.422 38.792 38.487 -0.195 0.000 1.132 112 N HN 0.122 nan 8.380 nan 0.000 0.511 113 V N 3.879 123.744 119.914 -0.083 0.000 2.508 113 V HA 0.093 4.214 4.120 0.001 0.000 0.281 113 V C 1.022 177.124 176.094 0.012 0.000 1.041 113 V CA -0.715 61.569 62.300 -0.026 0.000 1.016 113 V CB 0.438 32.260 31.823 -0.001 0.000 0.984 113 V HN 0.627 nan 8.190 nan 0.000 0.478 114 N N 5.102 123.835 118.700 0.055 0.000 2.468 114 N HA 0.081 4.821 4.740 0.001 0.000 0.265 114 N C 0.571 176.198 175.510 0.195 0.000 1.199 114 N CA -0.250 52.866 53.050 0.109 0.000 0.928 114 N CB 0.673 39.256 38.487 0.160 0.000 1.059 114 N HN 0.572 nan 8.380 nan 0.000 0.467 115 K N 2.814 123.281 120.400 0.112 0.000 2.399 115 K HA 0.195 4.515 4.320 0.001 0.000 0.196 115 K C -0.157 176.398 176.600 -0.075 0.000 1.103 115 K CA 0.018 56.369 56.287 0.107 0.000 0.986 115 K CB 0.580 33.106 32.500 0.043 0.000 0.952 115 K HN 0.496 nan 8.250 nan 0.000 0.541 116 L N 0.541 121.666 121.223 -0.163 0.000 2.549 116 L HA 0.425 4.765 4.340 0.001 0.000 0.259 116 L C -2.104 174.622 176.870 -0.240 0.000 0.934 116 L CA -0.713 53.948 54.840 -0.298 0.000 0.865 116 L CB 2.087 44.031 42.059 -0.193 0.000 1.352 116 L HN -0.096 nan 8.230 nan 0.000 0.410 117 L N 5.927 126.976 121.223 -0.291 0.000 2.573 117 L HA 0.652 4.992 4.340 0.001 0.000 0.260 117 L C -1.733 175.026 176.870 -0.185 0.000 0.997 117 L CA 0.237 54.972 54.840 -0.174 0.000 0.890 117 L CB 1.218 43.243 42.059 -0.056 0.000 1.179 117 L HN 0.470 nan 8.230 nan 0.000 0.439 118 I N 4.721 125.174 120.570 -0.194 0.000 2.498 118 I HA 0.439 4.609 4.170 0.001 0.000 0.290 118 I C -0.302 175.670 176.117 -0.241 0.000 1.032 118 I CA -0.667 60.520 61.300 -0.188 0.000 1.073 118 I CB 2.174 40.076 38.000 -0.163 0.000 1.251 118 I HN 0.351 nan 8.210 nan 0.000 0.426 119 I N 4.547 124.931 120.570 -0.310 0.000 2.452 119 I HA 0.042 4.212 4.170 0.001 0.000 0.287 119 I C 0.129 175.982 176.117 -0.441 0.000 1.079 119 I CA 0.139 61.142 61.300 -0.496 0.000 1.387 119 I CB 0.331 37.836 38.000 -0.825 0.000 1.404 119 I HN 0.535 nan 8.210 nan 0.000 0.522 120 D N 6.576 126.790 120.400 -0.310 0.000 2.483 120 D HA 0.067 4.707 4.640 0.001 0.000 0.220 120 D C 0.736 176.959 176.300 -0.128 0.000 1.173 120 D CA 0.016 53.918 54.000 -0.163 0.000 0.964 120 D CB 0.295 41.030 40.800 -0.109 0.000 1.046 120 D HN 0.353 nan 8.370 nan 0.000 0.517 121 Y N 1.604 121.891 120.300 -0.022 0.000 2.070 121 Y HA -0.259 4.292 4.550 0.001 0.000 0.280 121 Y C 2.714 178.630 175.900 0.028 0.000 1.148 121 Y CA 1.517 59.614 58.100 -0.005 0.000 1.125 121 Y CB -0.300 38.136 38.460 -0.039 0.000 0.975 121 Y HN 0.344 nan 8.280 nan 0.000 0.492 122 S N -0.344 115.466 115.700 0.183 0.000 2.423 122 S HA -0.185 4.285 4.470 0.001 0.000 0.238 122 S C 1.349 175.997 174.600 0.080 0.000 1.028 122 S CA 1.592 59.859 58.200 0.112 0.000 1.000 122 S CB -0.233 63.013 63.200 0.078 0.000 0.797 122 S HN 0.386 nan 8.310 nan 0.000 0.487 123 E N 0.591 120.825 120.200 0.057 0.000 2.548 123 E HA 0.184 4.534 4.350 0.001 0.000 0.206 123 E C 0.290 176.903 176.600 0.021 0.000 1.005 123 E CA -0.181 56.235 56.400 0.028 0.000 0.951 123 E CB -0.517 29.183 29.700 0.002 0.000 1.035 123 E HN 0.607 nan 8.360 nan 0.000 0.470 124 N N 2.148 120.876 118.700 0.047 0.000 2.699 124 N HA -0.257 4.483 4.740 0.001 0.000 0.256 124 N C -0.800 174.698 175.510 -0.020 0.000 0.993 124 N CA 0.902 53.977 53.050 0.041 0.000 0.759 124 N CB -0.689 37.828 38.487 0.050 0.000 0.906 124 N HN 0.328 nan 8.380 nan 0.000 0.541 125 R N -1.412 119.042 120.500 -0.076 0.000 2.781 125 R HA 0.744 5.085 4.340 0.001 0.000 0.269 125 R C -1.668 174.502 176.300 -0.217 0.000 1.025 125 R CA -1.231 54.794 56.100 -0.124 0.000 0.914 125 R CB 0.829 31.076 30.300 -0.088 0.000 1.236 125 R HN 0.043 nan 8.270 nan 0.000 0.465 126 L N 1.460 122.535 121.223 -0.247 0.000 2.356 126 L HA 0.469 4.809 4.340 0.001 0.000 0.277 126 L C -1.464 175.267 176.870 -0.231 0.000 0.996 126 L CA -1.056 53.600 54.840 -0.306 0.000 0.822 126 L CB 1.905 43.716 42.059 -0.413 0.000 1.256 126 L HN 0.686 nan 8.230 nan 0.000 0.413 127 L N 5.537 126.635 121.223 -0.209 0.000 2.278 127 L HA 0.751 5.091 4.340 0.001 0.000 0.287 127 L C -0.359 176.410 176.870 -0.169 0.000 1.072 127 L CA 0.071 54.807 54.840 -0.173 0.000 0.819 127 L CB 0.727 42.697 42.059 -0.149 0.000 1.176 127 L HN 0.757 nan 8.230 nan 0.000 0.435 128 A N 5.278 128.004 122.820 -0.155 0.000 2.310 128 A HA 0.646 4.966 4.320 0.001 0.000 0.304 128 A C -0.768 176.757 177.584 -0.098 0.000 1.231 128 A CA -0.503 51.457 52.037 -0.129 0.000 0.799 128 A CB 0.464 19.380 19.000 -0.141 0.000 1.162 128 A HN 0.738 nan 8.150 nan 0.000 0.486 129 c N 1.993 120.543 118.600 -0.084 0.000 2.382 129 c HA 0.889 5.459 4.570 0.001 0.000 0.327 129 c C 1.180 175.250 174.090 -0.033 0.000 1.250 129 c CA -0.097 56.197 56.329 -0.059 0.000 1.707 129 c CB 0.978 43.447 42.510 -0.068 0.000 2.272 129 c HN 1.055 nan 8.230 nan 0.000 0.506 130 G N 0.911 109.699 108.800 -0.021 0.000 3.075 130 G HA2 0.536 4.497 3.960 0.001 0.000 0.253 130 G HA3 0.536 4.497 3.960 0.001 0.000 0.253 130 G C 0.668 175.552 174.900 -0.027 0.000 1.353 130 G CA 0.342 45.429 45.100 -0.021 0.000 1.051 130 G HN 0.784 nan 8.290 nan 0.000 0.553 131 S N -1.442 114.229 115.700 -0.047 0.000 2.483 131 S HA 0.240 4.711 4.470 0.001 0.000 0.221 131 S C 1.107 175.653 174.600 -0.090 0.000 1.030 131 S CA -0.350 57.817 58.200 -0.055 0.000 0.925 131 S CB -0.331 62.844 63.200 -0.042 0.000 0.795 131 S HN 0.327 nan 8.310 nan 0.000 0.511 132 L N 2.356 123.480 121.223 -0.165 0.000 2.543 132 L HA 0.024 4.365 4.340 0.001 0.000 0.285 132 L C -0.169 176.577 176.870 -0.207 0.000 1.236 132 L CA 0.043 54.668 54.840 -0.358 0.000 0.871 132 L CB -0.407 41.287 42.059 -0.608 0.000 1.121 132 L HN 0.457 nan 8.230 nan 0.000 0.501 133 Y N 3.650 123.940 120.300 -0.017 0.000 3.125 133 Y HA -0.253 4.297 4.550 0.001 0.000 0.200 133 Y C 0.975 176.843 175.900 -0.052 0.000 1.373 133 Y CA 0.506 58.577 58.100 -0.048 0.000 1.180 133 Y CB -2.331 36.110 38.460 -0.032 0.000 1.381 133 Y HN 0.731 nan 8.280 nan 0.000 0.501 134 Q N -2.293 117.564 119.800 0.096 0.000 2.481 134 Q HA -0.235 4.106 4.340 0.001 0.000 0.258 134 Q C 1.087 177.158 176.000 0.119 0.000 0.961 134 Q CA 2.207 58.099 55.803 0.148 0.000 1.121 134 Q CB -1.814 27.023 28.738 0.164 0.000 1.503 134 Q HN 1.983 nan 8.270 nan 0.000 0.544 135 G N -0.681 108.165 108.800 0.077 0.000 2.303 135 G HA2 -0.200 3.761 3.960 0.001 0.000 0.260 135 G HA3 -0.200 3.761 3.960 0.001 0.000 0.260 135 G C 0.254 175.219 174.900 0.108 0.000 1.106 135 G CA 0.403 45.522 45.100 0.032 0.000 0.900 135 G HN 1.032 nan 8.290 nan 0.000 0.495 136 V N -2.706 117.320 119.914 0.187 0.000 3.096 136 V HA 0.620 4.740 4.120 0.001 0.000 0.306 136 V C 1.110 177.233 176.094 0.048 0.000 1.088 136 V CA -0.322 62.076 62.300 0.164 0.000 1.129 136 V CB 1.014 32.968 31.823 0.219 0.000 1.014 136 V HN 0.697 nan 8.190 nan 0.000 0.486 137 c N 3.650 122.239 118.600 -0.018 0.000 2.529 137 c HA 0.667 5.238 4.570 0.001 0.000 0.329 137 c C 0.179 174.217 174.090 -0.088 0.000 1.194 137 c CA -0.842 55.448 56.329 -0.065 0.000 1.779 137 c CB 1.291 43.741 42.510 -0.101 0.000 2.322 137 c HN 0.976 nan 8.230 nan 0.000 0.500 138 K N 1.659 121.999 120.400 -0.099 0.000 2.259 138 K HA 0.632 4.952 4.320 0.001 0.000 0.252 138 K C -1.347 175.159 176.600 -0.157 0.000 0.936 138 K CA -0.384 55.827 56.287 -0.126 0.000 0.810 138 K CB 1.858 34.287 32.500 -0.119 0.000 1.143 138 K HN 0.546 nan 8.250 nan 0.000 0.427 139 L N 4.283 125.409 121.223 -0.162 0.000 2.282 139 L HA 0.466 4.806 4.340 0.001 0.000 0.288 139 L C -0.600 176.167 176.870 -0.172 0.000 1.033 139 L CA -0.722 54.022 54.840 -0.160 0.000 0.807 139 L CB 0.668 42.647 42.059 -0.134 0.000 1.209 139 L HN 0.335 nan 8.230 nan 0.000 0.423 140 L N 3.750 124.864 121.223 -0.183 0.000 2.365 140 L HA 0.541 4.881 4.340 0.001 0.000 0.273 140 L C 0.042 176.848 176.870 -0.107 0.000 1.000 140 L CA -0.737 53.998 54.840 -0.175 0.000 0.819 140 L CB 2.055 43.956 42.059 -0.262 0.000 1.284 140 L HN 0.546 nan 8.230 nan 0.000 0.418 141 R N 1.552 122.046 120.500 -0.010 0.000 2.522 141 R HA 0.116 4.456 4.340 0.001 0.000 0.284 141 R C 0.974 177.278 176.300 0.007 0.000 1.032 141 R CA -0.011 56.108 56.100 0.032 0.000 1.049 141 R CB 0.559 30.939 30.300 0.134 0.000 0.956 141 R HN 0.700 nan 8.270 nan 0.000 0.422 142 L N 3.372 124.582 121.223 -0.021 0.000 2.079 142 L HA -0.242 4.098 4.340 0.001 0.000 0.210 142 L C 1.228 178.170 176.870 0.121 0.000 1.081 142 L CA 1.637 56.476 54.840 -0.001 0.000 0.752 142 L CB -0.260 41.788 42.059 -0.019 0.000 0.896 142 L HN 0.747 nan 8.230 nan 0.000 0.433 143 D N -0.290 120.153 120.400 0.072 0.000 2.144 143 D HA -0.159 4.481 4.640 0.001 0.000 0.200 143 D C 1.040 177.388 176.300 0.078 0.000 0.978 143 D CA 1.406 55.443 54.000 0.062 0.000 0.833 143 D CB -0.096 40.721 40.800 0.029 0.000 0.961 143 D HN 0.517 nan 8.370 nan 0.000 0.470 144 D N -0.887 119.572 120.400 0.098 0.000 2.530 144 D HA 0.028 4.668 4.640 0.001 0.000 0.253 144 D C 0.668 177.064 176.300 0.160 0.000 1.338 144 D CA -0.289 53.780 54.000 0.114 0.000 0.806 144 D CB -0.540 40.313 40.800 0.088 0.000 1.160 144 D HN 0.139 nan 8.370 nan 0.000 0.514 145 L N 0.135 121.440 121.223 0.138 0.000 4.001 145 L HA -0.248 4.093 4.340 0.001 0.000 0.413 145 L C -0.155 176.799 176.870 0.141 0.000 1.185 145 L CA 0.066 54.955 54.840 0.081 0.000 0.963 145 L CB -1.961 40.146 42.059 0.081 0.000 1.976 145 L HN 0.168 nan 8.230 nan 0.000 0.939 146 F N 1.870 121.841 119.950 0.035 0.000 2.529 146 F HA 0.324 4.851 4.527 0.001 0.000 0.365 146 F C 1.010 176.819 175.800 0.014 0.000 1.102 146 F CA -0.331 57.699 58.000 0.049 0.000 1.271 146 F CB 0.446 39.463 39.000 0.027 0.000 1.120 146 F HN -0.048 nan 8.300 nan 0.000 0.579 147 I N 8.409 128.567 120.570 -0.687 0.000 2.581 147 I HA -0.083 4.087 4.170 0.001 0.000 0.285 147 I C 0.944 176.651 176.117 -0.684 0.000 1.129 147 I CA 0.231 61.205 61.300 -0.543 0.000 1.397 147 I CB 0.426 38.208 38.000 -0.362 0.000 1.399 147 I HN 0.762 nan 8.210 nan 0.000 0.537 148 L N 6.740 127.776 121.223 -0.312 0.000 2.084 148 L HA 0.163 4.504 4.340 0.001 0.000 0.202 148 L C 0.599 177.378 176.870 -0.152 0.000 1.074 148 L CA 0.854 55.597 54.840 -0.162 0.000 0.757 148 L CB -0.022 42.001 42.059 -0.061 0.000 0.918 148 L HN 0.486 nan 8.230 nan 0.000 0.444 149 V N -0.783 119.037 119.914 -0.157 0.000 3.077 149 V HA 0.306 4.426 4.120 0.001 0.000 0.299 149 V C -1.666 174.340 176.094 -0.146 0.000 1.276 149 V CA -0.564 61.653 62.300 -0.137 0.000 0.993 149 V CB 2.275 34.025 31.823 -0.121 0.000 1.076 149 V HN 0.261 nan 8.190 nan 0.000 0.434 150 E N 5.585 125.707 120.200 -0.130 0.000 3.108 150 E HA 0.470 4.821 4.350 0.001 0.000 0.228 150 E C -2.712 173.805 176.600 -0.138 0.000 1.176 150 E CA -1.839 54.490 56.400 -0.118 0.000 0.881 150 E CB 1.484 31.142 29.700 -0.070 0.000 1.354 150 E HN 0.553 nan 8.360 nan 0.000 0.400 151 P HA -0.003 nan 4.420 nan 0.000 0.260 151 P C -0.422 176.699 177.300 -0.298 0.000 1.207 151 P CA 0.338 63.128 63.100 -0.517 0.000 0.780 151 P CB 0.646 31.638 31.700 -1.180 0.000 0.789 152 S N 0.607 116.323 115.700 0.028 0.000 3.031 152 S HA 0.140 4.611 4.470 0.001 0.000 0.253 152 S C 0.609 175.312 174.600 0.173 0.000 0.996 152 S CA -0.242 58.035 58.200 0.130 0.000 1.098 152 S CB -0.842 62.439 63.200 0.135 0.000 1.042 152 S HN 0.621 nan 8.310 nan 0.000 0.593 153 H N -0.472 118.664 119.070 0.109 0.000 3.058 153 H HA 0.524 5.080 4.556 0.001 0.000 0.258 153 H C 0.272 175.423 175.328 -0.294 0.000 1.015 153 H CA -0.437 55.579 56.048 -0.053 0.000 1.210 153 H CB 0.197 29.945 29.762 -0.022 0.000 1.481 153 H HN 0.078 nan 8.280 nan 0.000 0.492 154 K N 1.574 121.328 120.400 -1.077 0.000 2.118 154 K HA 0.158 4.478 4.320 0.001 0.000 0.254 154 K C 0.650 176.739 176.600 -0.853 0.000 0.961 154 K CA -0.428 55.250 56.287 -1.016 0.000 0.876 154 K CB 1.929 33.538 32.500 -1.485 0.000 1.077 154 K HN 0.312 nan 8.250 nan 0.000 0.440 155 K N 1.353 121.496 120.400 -0.429 0.000 2.152 155 K HA -0.190 4.131 4.320 0.001 0.000 0.206 155 K C 1.116 177.597 176.600 -0.197 0.000 1.048 155 K CA 1.759 57.948 56.287 -0.163 0.000 0.933 155 K CB 0.082 32.587 32.500 0.008 0.000 0.721 155 K HN 0.602 nan 8.250 nan 0.000 0.447 156 E N 0.825 120.790 120.200 -0.392 0.000 2.478 156 E HA -0.120 4.230 4.350 0.001 0.000 0.194 156 E C 1.050 177.488 176.600 -0.271 0.000 1.045 156 E CA 0.469 56.639 56.400 -0.383 0.000 0.868 156 E CB -0.396 28.841 29.700 -0.773 0.000 0.885 156 E HN 0.650 nan 8.360 nan 0.000 0.505 157 H N -0.259 118.478 119.070 -0.555 0.000 2.546 157 H HA -0.019 4.537 4.556 0.001 0.000 0.277 157 H C -0.217 174.884 175.328 -0.378 0.000 1.004 157 H CA 0.268 55.987 56.048 -0.550 0.000 1.231 157 H CB 0.078 29.407 29.762 -0.723 0.000 1.382 157 H HN 0.125 nan 8.280 nan 0.000 0.580 158 Y N 0.822 121.198 120.300 0.127 0.000 2.504 158 Y HA 0.136 4.686 4.550 0.001 0.000 0.339 158 Y C 0.773 176.804 175.900 0.218 0.000 0.974 158 Y CA -0.733 57.485 58.100 0.198 0.000 1.232 158 Y CB 0.393 39.060 38.460 0.345 0.000 1.108 158 Y HN 0.026 nan 8.280 nan 0.000 0.509 159 L N 1.099 122.413 121.223 0.151 0.000 2.095 159 L HA 0.037 4.377 4.340 0.001 0.000 0.204 159 L C 0.740 177.444 176.870 -0.276 0.000 1.080 159 L CA 1.024 55.870 54.840 0.010 0.000 0.759 159 L CB 0.122 42.156 42.059 -0.042 0.000 0.914 159 L HN 0.577 nan 8.230 nan 0.000 0.439 160 S N -1.907 113.411 115.700 -0.635 0.000 2.675 160 S HA 0.090 4.560 4.470 0.001 0.000 0.297 160 S C 0.342 174.521 174.600 -0.702 0.000 1.035 160 S CA -0.159 57.295 58.200 -1.242 0.000 0.852 160 S CB 1.026 63.900 63.200 -0.543 0.000 1.051 160 S HN 0.171 nan 8.310 nan 0.000 0.451 161 S N 2.279 117.597 115.700 -0.637 0.000 2.593 161 S HA 0.216 4.686 4.470 0.001 0.000 0.217 161 S C 0.654 175.237 174.600 -0.029 0.000 0.966 161 S CA -0.002 58.140 58.200 -0.097 0.000 0.914 161 S CB -0.219 63.097 63.200 0.193 0.000 0.776 161 S HN 0.712 nan 8.310 nan 0.000 0.523 162 V N 4.619 124.500 119.914 -0.055 0.000 2.617 162 V HA 0.045 4.165 4.120 0.001 0.000 0.304 162 V C 1.266 177.376 176.094 0.027 0.000 1.040 162 V CA 0.483 62.801 62.300 0.030 0.000 1.149 162 V CB 0.067 31.933 31.823 0.071 0.000 0.914 162 V HN 0.787 nan 8.190 nan 0.000 0.487 163 N N 2.438 121.164 118.700 0.044 0.000 2.204 163 N HA 0.111 4.851 4.740 0.001 0.000 0.219 163 N C -0.041 175.493 175.510 0.041 0.000 1.151 163 N CA -0.486 52.581 53.050 0.028 0.000 0.867 163 N CB 0.420 38.912 38.487 0.009 0.000 1.043 163 N HN 0.378 nan 8.380 nan 0.000 0.516 164 K N 1.065 121.507 120.400 0.069 0.000 2.143 164 K HA 0.332 4.652 4.320 0.001 0.000 0.272 164 K C 0.348 177.011 176.600 0.105 0.000 1.001 164 K CA -0.380 55.949 56.287 0.069 0.000 0.915 164 K CB 1.310 33.858 32.500 0.080 0.000 1.047 164 K HN 0.283 nan 8.250 nan 0.000 0.458 165 T N -1.580 113.027 114.554 0.088 0.000 2.788 165 T HA 0.429 4.779 4.350 0.001 0.000 0.280 165 T C 0.916 175.715 174.700 0.165 0.000 0.984 165 T CA -0.196 61.989 62.100 0.142 0.000 0.972 165 T CB 0.806 69.709 68.868 0.058 0.000 1.039 165 T HN 0.763 nan 8.240 nan 0.000 0.530 166 G N 0.147 109.101 108.800 0.256 0.000 2.221 166 G HA2 -0.252 3.708 3.960 0.001 0.000 0.265 166 G HA3 -0.252 3.708 3.960 0.001 0.000 0.265 166 G C 0.514 175.619 174.900 0.342 0.000 1.041 166 G CA 0.985 46.254 45.100 0.281 0.000 0.807 166 G HN 1.604 nan 8.290 nan 0.000 0.502 167 T N -4.122 110.662 114.554 0.384 0.000 2.986 167 T HA 0.607 4.957 4.350 0.001 0.000 0.264 167 T C 0.673 175.636 174.700 0.438 0.000 0.964 167 T CA 0.783 63.167 62.100 0.473 0.000 0.895 167 T CB 0.438 69.568 68.868 0.438 0.000 1.163 167 T HN 0.758 nan 8.240 nan 0.000 0.517 168 M N 0.699 120.517 119.600 0.363 0.000 2.457 168 M HA 0.722 5.203 4.480 0.001 0.000 0.300 168 M C -2.259 174.251 176.300 0.351 0.000 1.141 168 M CA -1.037 54.419 55.300 0.260 0.000 0.901 168 M CB 2.692 35.355 32.600 0.106 0.000 1.687 168 M HN 0.199 nan 8.290 nan 0.000 0.449 169 Y N 1.279 121.698 120.300 0.199 0.000 2.544 169 Y HA 0.735 5.286 4.550 0.001 0.000 0.342 169 Y C -0.616 175.469 175.900 0.309 0.000 1.062 169 Y CA -0.370 57.885 58.100 0.257 0.000 1.023 169 Y CB 2.528 41.224 38.460 0.392 0.000 1.308 169 Y HN 0.776 nan 8.280 nan 0.000 0.457 170 G N 1.585 110.443 108.800 0.097 0.000 2.563 170 G HA2 0.627 4.588 3.960 0.001 0.000 0.302 170 G HA3 0.627 4.588 3.960 0.001 0.000 0.302 170 G C -2.265 172.765 174.900 0.216 0.000 1.301 170 G CA -0.839 44.398 45.100 0.228 0.000 0.965 170 G HN 0.508 nan 8.290 nan 0.000 0.480 171 V N 1.893 122.001 119.914 0.324 0.000 2.525 171 V HA 0.385 4.505 4.120 0.001 0.000 0.299 171 V C -0.198 176.050 176.094 0.257 0.000 1.034 171 V CA -0.576 61.847 62.300 0.205 0.000 0.863 171 V CB 1.550 33.417 31.823 0.074 0.000 0.999 171 V HN 0.675 nan 8.190 nan 0.000 0.423 172 I N 4.588 125.250 120.570 0.154 0.000 2.371 172 I HA 0.370 4.540 4.170 0.001 0.000 0.290 172 I C -0.416 175.798 176.117 0.161 0.000 1.028 172 I CA -0.465 60.917 61.300 0.137 0.000 1.345 172 I CB 1.574 39.616 38.000 0.069 0.000 1.407 172 I HN 0.286 nan 8.210 nan 0.000 0.501 173 V N 7.691 127.716 119.914 0.185 0.000 2.326 173 V HA 0.455 4.576 4.120 0.001 0.000 0.281 173 V C -0.052 176.105 176.094 0.106 0.000 1.015 173 V CA -0.575 61.825 62.300 0.167 0.000 0.823 173 V CB 1.289 33.270 31.823 0.263 0.000 1.009 173 V HN 0.680 nan 8.190 nan 0.000 0.436 174 R N 3.036 123.586 120.500 0.082 0.000 2.510 174 R HA 0.411 4.751 4.340 0.001 0.000 0.294 174 R C -0.559 175.773 176.300 0.053 0.000 1.056 174 R CA -0.310 55.825 56.100 0.059 0.000 0.918 174 R CB 1.735 32.067 30.300 0.053 0.000 1.187 174 R HN 0.647 nan 8.270 nan 0.000 0.437 175 S N 3.185 118.910 115.700 0.042 0.000 2.509 175 S HA -0.037 4.433 4.470 0.001 0.000 0.287 175 S C 0.012 174.631 174.600 0.032 0.000 1.248 175 S CA 0.082 58.301 58.200 0.033 0.000 1.089 175 S CB 0.549 63.763 63.200 0.024 0.000 0.900 175 S HN 0.468 nan 8.310 nan 0.000 0.496 176 E N 1.829 122.049 120.200 0.033 0.000 2.966 176 E HA -0.091 4.259 4.350 0.001 0.000 0.254 176 E C 1.241 177.859 176.600 0.030 0.000 0.923 176 E CA 1.220 57.641 56.400 0.035 0.000 0.960 176 E CB -0.004 29.714 29.700 0.030 0.000 0.901 176 E HN 1.080 nan 8.360 nan 0.000 0.525 177 G N 3.608 112.428 108.800 0.033 0.000 2.141 177 G HA2 -0.202 3.758 3.960 0.001 0.000 0.231 177 G HA3 -0.202 3.758 3.960 0.001 0.000 0.231 177 G C 0.059 174.971 174.900 0.020 0.000 0.984 177 G CA 0.416 45.531 45.100 0.026 0.000 0.660 177 G HN 0.527 nan 8.290 nan 0.000 0.525 178 E N 0.061 120.273 120.200 0.020 0.000 2.412 178 E HA 0.485 4.835 4.350 0.001 0.000 0.255 178 E C -0.963 175.644 176.600 0.011 0.000 0.933 178 E CA -1.005 55.404 56.400 0.014 0.000 0.823 178 E CB 0.603 30.311 29.700 0.014 0.000 1.352 178 E HN 0.065 nan 8.360 nan 0.000 0.406 179 D N 0.115 120.518 120.400 0.005 0.000 2.414 179 D HA 0.383 5.023 4.640 0.001 0.000 0.242 179 D C 0.098 176.399 176.300 0.002 0.000 1.129 179 D CA 0.484 54.484 54.000 -0.001 0.000 0.885 179 D CB 0.932 41.728 40.800 -0.006 0.000 1.198 179 D HN 0.475 nan 8.370 nan 0.000 0.437 180 G N 0.513 109.311 108.800 -0.004 0.000 2.932 180 G HA2 0.675 4.635 3.960 0.001 0.000 0.283 180 G HA3 0.675 4.635 3.960 0.001 0.000 0.283 180 G C -1.030 173.859 174.900 -0.018 0.000 1.336 180 G CA -0.808 44.293 45.100 0.003 0.000 1.056 180 G HN 0.480 nan 8.290 nan 0.000 0.522 181 K N -1.336 119.056 120.400 -0.012 0.000 2.426 181 K HA 0.715 5.035 4.320 0.001 0.000 0.251 181 K C -1.904 174.660 176.600 -0.060 0.000 0.941 181 K CA -0.933 55.306 56.287 -0.079 0.000 0.808 181 K CB 2.471 34.888 32.500 -0.139 0.000 1.265 181 K HN 0.433 nan 8.250 nan 0.000 0.432 182 L N 3.046 124.195 121.223 -0.123 0.000 2.325 182 L HA 0.509 4.850 4.340 0.001 0.000 0.281 182 L C -1.748 175.063 176.870 -0.100 0.000 1.004 182 L CA -0.355 54.466 54.840 -0.032 0.000 0.823 182 L CB 0.773 42.811 42.059 -0.035 0.000 1.236 182 L HN 0.651 nan 8.230 nan 0.000 0.415 183 F N 6.119 126.163 119.950 0.158 0.000 2.420 183 F HA 0.499 5.026 4.527 0.001 0.000 0.352 183 F C 0.137 176.047 175.800 0.184 0.000 1.108 183 F CA -0.044 58.089 58.000 0.221 0.000 1.162 183 F CB 1.277 40.509 39.000 0.388 0.000 1.118 183 F HN 0.392 nan 8.300 nan 0.000 0.510 184 I N 2.798 123.447 120.570 0.131 0.000 2.478 184 I HA 0.668 4.839 4.170 0.001 0.000 0.287 184 I C -0.352 175.581 176.117 -0.307 0.000 1.042 184 I CA -0.039 61.247 61.300 -0.023 0.000 1.067 184 I CB 1.424 39.409 38.000 -0.024 0.000 1.233 184 I HN 0.560 nan 8.210 nan 0.000 0.431 185 G N 4.148 112.616 108.800 -0.553 0.000 2.416 185 G HA2 0.638 4.598 3.960 0.001 0.000 0.324 185 G HA3 0.638 4.598 3.960 0.001 0.000 0.324 185 G C -1.107 173.237 174.900 -0.926 0.000 1.194 185 G CA -0.383 43.984 45.100 -1.221 0.000 0.922 185 G HN 0.554 nan 8.290 nan 0.000 0.467 186 T N -0.098 113.970 114.554 -0.809 0.000 2.889 186 T HA 0.639 4.989 4.350 0.001 0.000 0.315 186 T C 0.127 174.863 174.700 0.060 0.000 1.291 186 T CA 0.160 62.142 62.100 -0.196 0.000 1.028 186 T CB 1.315 70.127 68.868 -0.094 0.000 1.235 186 T HN 1.215 nan 8.240 nan 0.000 0.491 187 A N 1.517 124.446 122.820 0.182 0.000 2.483 187 A HA 0.490 4.810 4.320 0.001 0.000 0.238 187 A C 1.372 178.997 177.584 0.068 0.000 1.070 187 A CA 0.390 52.480 52.037 0.088 0.000 0.770 187 A CB -0.012 19.068 19.000 0.132 0.000 1.008 187 A HN 1.583 nan 8.150 nan 0.000 0.497 188 V N -2.114 117.850 119.914 0.084 0.000 3.398 188 V HA 0.299 4.419 4.120 0.001 0.000 0.298 188 V C 0.383 176.605 176.094 0.213 0.000 1.496 188 V CA 0.853 63.268 62.300 0.192 0.000 1.044 188 V CB -0.295 31.700 31.823 0.286 0.000 0.880 188 V HN 0.896 nan 8.190 nan 0.000 0.443 189 D N 1.371 121.851 120.400 0.133 0.000 2.870 189 D HA -0.160 4.481 4.640 0.001 0.000 0.228 189 D C 1.384 177.757 176.300 0.121 0.000 1.147 189 D CA 1.746 55.828 54.000 0.137 0.000 0.757 189 D CB -1.441 39.452 40.800 0.155 0.000 1.091 189 D HN 1.610 nan 8.370 nan 0.000 0.429 190 G N -0.049 108.815 108.800 0.106 0.000 2.168 190 G HA2 -0.342 3.618 3.960 0.001 0.000 0.263 190 G HA3 -0.342 3.618 3.960 0.001 0.000 0.263 190 G C 0.508 175.412 174.900 0.007 0.000 0.977 190 G CA 0.626 45.771 45.100 0.075 0.000 0.659 190 G HN 0.396 nan 8.290 nan 0.000 0.533 191 K N 0.855 121.271 120.400 0.027 0.000 2.997 191 K HA 0.192 4.513 4.320 0.001 0.000 0.249 191 K C 1.912 178.420 176.600 -0.154 0.000 1.284 191 K CA 0.510 56.697 56.287 -0.167 0.000 1.245 191 K CB 0.521 32.992 32.500 -0.050 0.000 1.670 191 K HN 0.750 nan 8.250 nan 0.000 0.385 192 Q N -0.659 119.088 119.800 -0.089 0.000 2.197 192 Q HA -0.203 4.137 4.340 0.001 0.000 0.207 192 Q C 1.001 176.966 176.000 -0.058 0.000 0.984 192 Q CA 1.896 57.693 55.803 -0.010 0.000 0.869 192 Q CB -0.068 28.683 28.738 0.022 0.000 0.906 192 Q HN 0.140 nan 8.270 nan 0.000 0.426 193 D N -1.439 118.852 120.400 -0.182 0.000 2.305 193 D HA -0.029 4.611 4.640 0.001 0.000 0.206 193 D C 0.864 177.111 176.300 -0.089 0.000 0.974 193 D CA 0.412 54.342 54.000 -0.117 0.000 0.871 193 D CB 0.122 40.857 40.800 -0.109 0.000 0.947 193 D HN 0.251 nan 8.370 nan 0.000 0.516 194 Y N -0.500 119.482 120.300 -0.530 0.000 2.243 194 Y HA 0.145 4.695 4.550 0.001 0.000 0.293 194 Y C 0.320 175.781 175.900 -0.732 0.000 1.124 194 Y CA 0.384 57.891 58.100 -0.988 0.000 1.159 194 Y CB -0.334 36.948 38.460 -1.963 0.000 1.008 194 Y HN -0.167 nan 8.280 nan 0.000 0.527 195 F N 0.970 121.031 119.950 0.184 0.000 2.536 195 F HA 0.471 4.998 4.527 0.001 0.000 0.322 195 F C -2.503 173.369 175.800 0.120 0.000 1.144 195 F CA -3.683 54.412 58.000 0.157 0.000 0.924 195 F CB 1.015 40.103 39.000 0.146 0.000 1.181 195 F HN -0.264 nan 8.300 nan 0.000 0.438 196 P HA 0.029 nan 4.420 nan 0.000 0.272 196 P C 0.645 178.059 177.300 0.190 0.000 1.223 196 P CA 0.043 63.260 63.100 0.194 0.000 0.784 196 P CB 1.419 33.204 31.700 0.141 0.000 0.923 197 T N 0.793 115.463 114.554 0.192 0.000 2.942 197 T HA 0.039 4.389 4.350 0.001 0.000 0.265 197 T C 0.445 175.143 174.700 -0.003 0.000 1.062 197 T CA 0.793 62.988 62.100 0.159 0.000 1.139 197 T CB -0.362 68.679 68.868 0.289 0.000 0.883 197 T HN 0.262 nan 8.240 nan 0.000 0.468 198 L N 1.541 122.830 121.223 0.110 0.000 2.493 198 L HA 0.635 4.975 4.340 0.001 0.000 0.265 198 L C -1.146 175.868 176.870 0.241 0.000 0.954 198 L CA -0.184 54.696 54.840 0.066 0.000 0.844 198 L CB 2.147 44.343 42.059 0.228 0.000 1.302 198 L HN 0.187 nan 8.230 nan 0.000 0.405 199 S N 1.447 117.276 115.700 0.214 0.000 2.588 199 S HA 0.874 5.344 4.470 0.001 0.000 0.269 199 S C -1.082 173.661 174.600 0.239 0.000 1.157 199 S CA -0.262 58.080 58.200 0.236 0.000 0.824 199 S CB 1.451 64.755 63.200 0.174 0.000 1.126 199 S HN 0.982 nan 8.310 nan 0.000 0.464 200 S N 1.048 116.809 115.700 0.102 0.000 2.472 200 S HA 0.880 5.351 4.470 0.001 0.000 0.303 200 S C -0.863 173.670 174.600 -0.112 0.000 1.099 200 S CA -1.003 57.082 58.200 -0.191 0.000 1.077 200 S CB 1.014 63.889 63.200 -0.541 0.000 1.031 200 S HN 0.774 nan 8.310 nan 0.000 0.487 201 R N 1.461 121.865 120.500 -0.161 0.000 2.807 201 R HA 0.488 4.829 4.340 0.001 0.000 0.276 201 R C -0.809 175.413 176.300 -0.131 0.000 0.979 201 R CA -0.841 55.182 56.100 -0.129 0.000 0.928 201 R CB 1.181 31.396 30.300 -0.142 0.000 1.191 201 R HN 0.701 nan 8.270 nan 0.000 0.471 202 K N 1.279 121.616 120.400 -0.105 0.000 2.322 202 K HA 0.229 4.550 4.320 0.001 0.000 0.283 202 K C -0.230 176.321 176.600 -0.082 0.000 1.042 202 K CA -0.319 55.919 56.287 -0.082 0.000 0.958 202 K CB 0.498 32.960 32.500 -0.062 0.000 0.984 202 K HN 0.107 nan 8.250 nan 0.000 0.473 203 L N 6.137 127.320 121.223 -0.066 0.000 2.495 203 L HA 0.274 4.614 4.340 0.001 0.000 0.248 203 L C -2.380 174.465 176.870 -0.042 0.000 1.229 203 L CA -2.038 52.766 54.840 -0.060 0.000 0.942 203 L CB 0.982 43.009 42.059 -0.053 0.000 1.242 203 L HN 0.467 nan 8.230 nan 0.000 0.484 204 P HA 0.151 nan 4.420 nan 0.000 0.274 204 P C 0.468 177.753 177.300 -0.025 0.000 1.237 204 P CA -0.276 62.807 63.100 -0.029 0.000 0.793 204 P CB 1.074 32.756 31.700 -0.029 0.000 0.977 205 R N 0.149 120.640 120.500 -0.014 0.000 2.083 205 R HA -0.134 4.206 4.340 0.001 0.000 0.237 205 R C 0.588 176.881 176.300 -0.012 0.000 1.137 205 R CA 1.407 57.502 56.100 -0.008 0.000 0.951 205 R CB -0.587 29.713 30.300 -0.001 0.000 0.851 205 R HN 0.604 nan 8.270 nan 0.000 0.434 206 D N 0.763 121.155 120.400 -0.013 0.000 2.339 206 D HA 0.033 4.674 4.640 0.001 0.000 0.256 206 D C -1.588 174.698 176.300 -0.023 0.000 1.214 206 D CA -2.179 51.813 54.000 -0.012 0.000 0.877 206 D CB 1.300 42.095 40.800 -0.008 0.000 1.111 206 D HN -0.075 nan 8.370 nan 0.000 0.478 207 P HA -0.134 nan 4.420 nan 0.000 0.219 207 P C 0.297 177.571 177.300 -0.044 0.000 1.146 207 P CA 1.077 64.153 63.100 -0.041 0.000 0.808 207 P CB 0.334 32.015 31.700 -0.031 0.000 0.779 208 E N -0.559 119.625 120.200 -0.025 0.000 2.481 208 E HA 0.059 4.410 4.350 0.001 0.000 0.198 208 E C 0.619 177.212 176.600 -0.012 0.000 1.027 208 E CA -0.248 56.141 56.400 -0.019 0.000 0.900 208 E CB 0.040 29.735 29.700 -0.008 0.000 0.993 208 E HN 0.075 nan 8.360 nan 0.000 0.482 209 S N 1.073 116.763 115.700 -0.016 0.000 2.599 209 S HA -0.096 4.374 4.470 0.001 0.000 0.303 209 S C 1.417 176.016 174.600 -0.001 0.000 1.267 209 S CA 0.347 58.541 58.200 -0.011 0.000 1.055 209 S CB 0.764 63.952 63.200 -0.019 0.000 0.790 209 S HN 0.293 nan 8.310 nan 0.000 0.500 210 S N 3.505 119.213 115.700 0.014 0.000 2.603 210 S HA 0.104 4.575 4.470 0.001 0.000 0.229 210 S C 1.287 175.907 174.600 0.032 0.000 0.972 210 S CA 0.350 58.575 58.200 0.043 0.000 0.935 210 S CB -0.316 62.907 63.200 0.039 0.000 0.769 210 S HN 1.062 nan 8.310 nan 0.000 0.536 211 A N 0.465 123.286 122.820 0.001 0.000 2.348 211 A HA 0.542 4.862 4.320 0.001 0.000 0.224 211 A C 0.700 178.261 177.584 -0.039 0.000 1.227 211 A CA -0.451 51.577 52.037 -0.016 0.000 0.885 211 A CB -0.368 18.620 19.000 -0.019 0.000 0.933 211 A HN 0.528 nan 8.150 nan 0.000 0.506 212 M N 0.981 120.552 119.600 -0.049 0.000 2.390 212 M HA 0.167 4.647 4.480 0.001 0.000 0.353 212 M C 0.503 176.726 176.300 -0.128 0.000 1.623 212 M CA 0.327 55.565 55.300 -0.103 0.000 1.065 212 M CB -0.990 31.521 32.600 -0.147 0.000 2.025 212 M HN 0.425 nan 8.290 nan 0.000 0.461 213 L N 1.811 122.951 121.223 -0.138 0.000 5.051 213 L HA -0.327 4.013 4.340 0.001 0.000 0.432 213 L C -0.216 176.536 176.870 -0.197 0.000 1.055 213 L CA 0.387 55.133 54.840 -0.157 0.000 1.095 213 L CB -2.033 39.921 42.059 -0.175 0.000 1.957 213 L HN 0.647 nan 8.230 nan 0.000 0.727 214 D N -0.252 120.050 120.400 -0.163 0.000 2.449 214 D HA 0.157 4.798 4.640 0.001 0.000 0.236 214 D C 0.250 176.416 176.300 -0.223 0.000 1.149 214 D CA 0.159 54.029 54.000 -0.217 0.000 0.878 214 D CB 0.275 41.014 40.800 -0.101 0.000 1.198 214 D HN -0.037 nan 8.370 nan 0.000 0.446 215 Y N 0.859 121.073 120.300 -0.142 0.000 2.702 215 Y HA -0.067 4.483 4.550 0.001 0.000 0.336 215 Y C 1.886 177.711 175.900 -0.126 0.000 1.235 215 Y CA 0.220 58.220 58.100 -0.167 0.000 1.492 215 Y CB 0.259 38.584 38.460 -0.224 0.000 1.308 215 Y HN 0.519 nan 8.280 nan 0.000 0.589 216 E N 1.387 121.608 120.200 0.034 0.000 2.085 216 E HA -0.162 4.189 4.350 0.001 0.000 0.194 216 E C -0.431 176.167 176.600 -0.005 0.000 0.994 216 E CA 1.017 57.405 56.400 -0.020 0.000 0.801 216 E CB 0.116 29.779 29.700 -0.062 0.000 0.743 216 E HN 0.464 nan 8.360 nan 0.000 0.453 217 L N 0.110 121.322 121.223 -0.019 0.000 2.464 217 L HA 0.390 4.731 4.340 0.001 0.000 0.266 217 L C -1.861 175.014 176.870 0.008 0.000 0.965 217 L CA -0.776 54.051 54.840 -0.021 0.000 0.833 217 L CB 2.186 44.201 42.059 -0.072 0.000 1.296 217 L HN 0.068 nan 8.230 nan 0.000 0.405 218 H N 2.832 121.848 119.070 -0.090 0.000 3.240 218 H HA 0.757 5.313 4.556 0.001 0.000 0.326 218 H C -1.419 173.844 175.328 -0.109 0.000 1.015 218 H CA 0.134 56.116 56.048 -0.111 0.000 1.504 218 H CB 1.276 31.052 29.762 0.023 0.000 1.754 218 H HN 0.763 nan 8.280 nan 0.000 0.505 219 S N 2.363 117.908 115.700 -0.258 0.000 2.671 219 S HA 0.288 4.758 4.470 0.001 0.000 0.277 219 S C 0.228 174.591 174.600 -0.395 0.000 1.165 219 S CA -0.752 57.247 58.200 -0.336 0.000 0.822 219 S CB 1.558 64.638 63.200 -0.200 0.000 1.150 219 S HN 0.299 nan 8.310 nan 0.000 0.479 220 D N 0.463 120.546 120.400 -0.527 0.000 2.133 220 D HA -0.028 4.612 4.640 0.001 0.000 0.195 220 D C 0.752 176.612 176.300 -0.735 0.000 0.997 220 D CA 1.898 55.413 54.000 -0.809 0.000 0.840 220 D CB -0.295 39.713 40.800 -1.321 0.000 0.947 220 D HN 0.570 nan 8.370 nan 0.000 0.452 221 F N -1.161 118.754 119.950 -0.059 0.000 2.767 221 F HA 0.280 4.808 4.527 0.001 0.000 0.323 221 F C 0.078 175.863 175.800 -0.025 0.000 1.091 221 F CA -0.330 57.648 58.000 -0.036 0.000 1.192 221 F CB 0.766 39.752 39.000 -0.022 0.000 1.056 221 F HN -0.333 nan 8.300 nan 0.000 0.571 222 V N 0.012 119.962 119.914 0.059 0.000 2.524 222 V HA 0.616 4.737 4.120 0.001 0.000 0.297 222 V C -0.489 175.559 176.094 -0.078 0.000 1.035 222 V CA -0.604 61.705 62.300 0.015 0.000 0.867 222 V CB 1.671 33.512 31.823 0.029 0.000 1.004 222 V HN 0.063 nan 8.190 nan 0.000 0.426 223 S N 1.678 117.296 115.700 -0.136 0.000 2.588 223 S HA 0.422 4.893 4.470 0.001 0.000 0.275 223 S C 0.098 174.426 174.600 -0.453 0.000 1.130 223 S CA -0.547 57.508 58.200 -0.241 0.000 0.855 223 S CB 2.124 65.182 63.200 -0.237 0.000 1.116 223 S HN 0.906 nan 8.310 nan 0.000 0.472 224 S N 1.450 116.791 115.700 -0.599 0.000 3.983 224 S HA 0.514 4.984 4.470 0.001 0.000 0.194 224 S C -0.280 173.468 174.600 -1.420 0.000 1.464 224 S CA -0.501 57.027 58.200 -1.121 0.000 1.021 224 S CB -1.470 61.392 63.200 -0.565 0.000 1.424 224 S HN 0.621 nan 8.310 nan 0.000 0.473 225 L N -1.942 118.567 121.223 -1.190 0.000 2.710 225 L HA 0.753 5.093 4.340 0.001 0.000 0.260 225 L C -1.579 175.189 176.870 -0.170 0.000 0.993 225 L CA -1.099 53.410 54.840 -0.551 0.000 0.877 225 L CB 1.064 42.772 42.059 -0.584 0.000 1.461 225 L HN 0.039 nan 8.230 nan 0.000 0.413 226 I N 1.311 121.930 120.570 0.081 0.000 2.466 226 I HA 0.503 4.674 4.170 0.001 0.000 0.289 226 I C -0.467 175.729 176.117 0.133 0.000 1.026 226 I CA -0.505 60.867 61.300 0.121 0.000 1.078 226 I CB 1.806 39.937 38.000 0.219 0.000 1.249 226 I HN 0.744 nan 8.210 nan 0.000 0.429 227 K N 5.798 126.251 120.400 0.088 0.000 2.123 227 K HA 0.607 4.927 4.320 0.001 0.000 0.259 227 K C -0.356 176.372 176.600 0.214 0.000 0.960 227 K CA -0.849 55.515 56.287 0.129 0.000 0.872 227 K CB 2.360 34.896 32.500 0.060 0.000 1.079 227 K HN 0.447 nan 8.250 nan 0.000 0.440 228 I N 4.521 125.266 120.570 0.292 0.000 2.533 228 I HA 0.058 4.229 4.170 0.001 0.000 0.284 228 I C -2.010 174.221 176.117 0.190 0.000 1.109 228 I CA -1.950 59.589 61.300 0.398 0.000 1.412 228 I CB 0.438 38.690 38.000 0.421 0.000 1.396 228 I HN 0.228 nan 8.210 nan 0.000 0.543 229 P HA 0.046 nan 4.420 nan 0.000 0.271 229 P C 0.679 177.981 177.300 0.004 0.000 1.216 229 P CA -0.299 62.810 63.100 0.016 0.000 0.776 229 P CB 0.831 32.502 31.700 -0.048 0.000 0.881 230 S N 1.062 116.757 115.700 -0.008 0.000 2.402 230 S HA -0.225 4.245 4.470 0.001 0.000 0.233 230 S C 1.283 175.862 174.600 -0.035 0.000 1.030 230 S CA 1.555 59.744 58.200 -0.017 0.000 1.003 230 S CB -0.899 62.287 63.200 -0.022 0.000 0.813 230 S HN 0.344 nan 8.310 nan 0.000 0.477 231 D N 1.566 121.937 120.400 -0.049 0.000 2.178 231 D HA -0.005 4.635 4.640 0.001 0.000 0.202 231 D C 2.005 178.250 176.300 -0.091 0.000 0.974 231 D CA 1.510 55.474 54.000 -0.060 0.000 0.841 231 D CB -0.800 39.964 40.800 -0.059 0.000 0.953 231 D HN 0.475 nan 8.370 nan 0.000 0.478 232 T N 0.711 115.182 114.554 -0.138 0.000 2.833 232 T HA -0.050 4.300 4.350 0.001 0.000 0.269 232 T C 2.115 176.662 174.700 -0.255 0.000 1.054 232 T CA 0.551 62.488 62.100 -0.272 0.000 1.135 232 T CB -0.087 68.514 68.868 -0.445 0.000 0.869 232 T HN 0.148 nan 8.240 nan 0.000 0.466 233 L N 0.471 121.621 121.223 -0.121 0.000 2.179 233 L HA 0.095 4.435 4.340 0.001 0.000 0.208 233 L C 2.937 179.801 176.870 -0.010 0.000 1.096 233 L CA 0.757 55.587 54.840 -0.016 0.000 0.779 233 L CB -0.516 41.568 42.059 0.041 0.000 0.922 233 L HN 0.218 nan 8.230 nan 0.000 0.443 234 A N -0.278 122.526 122.820 -0.026 0.000 1.968 234 A HA -0.140 4.181 4.320 0.001 0.000 0.217 234 A C 2.155 179.731 177.584 -0.012 0.000 1.169 234 A CA 1.186 53.216 52.037 -0.012 0.000 0.638 234 A CB -0.347 18.644 19.000 -0.016 0.000 0.812 234 A HN 0.277 nan 8.150 nan 0.000 0.446 235 L N -0.659 120.541 121.223 -0.039 0.000 2.068 235 L HA 0.114 4.454 4.340 0.001 0.000 0.204 235 L C 0.378 177.234 176.870 -0.024 0.000 1.076 235 L CA 1.448 56.269 54.840 -0.032 0.000 0.753 235 L CB 0.120 42.146 42.059 -0.055 0.000 0.910 235 L HN 0.102 nan 8.230 nan 0.000 0.439 236 V N 0.216 120.089 119.914 -0.068 0.000 2.326 236 V HA 0.220 4.340 4.120 0.001 0.000 0.281 236 V C 1.143 177.183 176.094 -0.091 0.000 1.015 236 V CA 0.305 62.533 62.300 -0.120 0.000 0.823 236 V CB 0.892 32.618 31.823 -0.161 0.000 1.009 236 V HN 0.396 nan 8.190 nan 0.000 0.436 237 S N 2.934 118.641 115.700 0.011 0.000 2.406 237 S HA -0.171 4.300 4.470 0.001 0.000 0.228 237 S C 1.551 176.245 174.600 0.158 0.000 1.020 237 S CA 1.279 59.544 58.200 0.109 0.000 0.965 237 S CB -0.401 62.893 63.200 0.157 0.000 0.798 237 S HN 0.891 nan 8.310 nan 0.000 0.488 238 H N -0.429 118.739 119.070 0.164 0.000 2.556 238 H HA 0.211 4.768 4.556 0.001 0.000 0.268 238 H C 0.264 175.711 175.328 0.198 0.000 0.996 238 H CA -0.446 55.715 56.048 0.188 0.000 1.157 238 H CB -1.071 28.817 29.762 0.210 0.000 1.355 238 H HN 0.477 nan 8.280 nan 0.000 0.597 239 F N 2.917 122.774 119.950 -0.154 0.000 2.608 239 F HA 0.171 4.698 4.527 0.001 0.000 0.380 239 F C 0.021 175.765 175.800 -0.094 0.000 1.083 239 F CA 0.668 58.577 58.000 -0.152 0.000 1.266 239 F CB 0.354 39.262 39.000 -0.154 0.000 1.076 239 F HN 0.161 nan 8.300 nan 0.000 0.574 240 D N 4.725 124.558 120.400 -0.946 0.000 2.694 240 D HA 0.401 5.041 4.640 0.001 0.000 0.260 240 D C -1.409 174.111 176.300 -1.301 0.000 1.250 240 D CA -0.424 53.059 54.000 -0.860 0.000 0.763 240 D CB 1.463 41.940 40.800 -0.537 0.000 1.311 240 D HN 0.386 nan 8.370 nan 0.000 0.420 241 I N 1.733 121.707 120.570 -0.995 0.000 2.436 241 I HA 0.398 4.569 4.170 0.001 0.000 0.289 241 I C -0.734 174.991 176.117 -0.654 0.000 1.010 241 I CA -0.752 60.028 61.300 -0.868 0.000 1.098 241 I CB 1.256 38.874 38.000 -0.637 0.000 1.266 241 I HN 0.127 nan 8.210 nan 0.000 0.434 242 F N 5.356 125.207 119.950 -0.165 0.000 2.427 242 F HA 0.418 4.945 4.527 0.001 0.000 0.346 242 F C -0.405 175.373 175.800 -0.038 0.000 1.120 242 F CA -0.713 57.313 58.000 0.044 0.000 1.033 242 F CB 0.682 39.757 39.000 0.125 0.000 1.126 242 F HN 0.250 nan 8.300 nan 0.000 0.462 243 Y N 4.340 124.823 120.300 0.304 0.000 2.434 243 Y HA 0.284 4.835 4.550 0.001 0.000 0.341 243 Y C 0.976 177.090 175.900 0.356 0.000 0.965 243 Y CA -0.609 57.673 58.100 0.304 0.000 1.205 243 Y CB 0.653 39.295 38.460 0.303 0.000 1.121 243 Y HN 0.493 nan 8.280 nan 0.000 0.507 244 I N 2.423 123.210 120.570 0.362 0.000 2.731 244 I HA -0.051 4.120 4.170 0.001 0.000 0.260 244 I C -0.096 176.144 176.117 0.205 0.000 1.138 244 I CA 0.778 62.260 61.300 0.303 0.000 1.461 244 I CB -0.269 37.859 38.000 0.214 0.000 1.128 244 I HN 0.472 nan 8.210 nan 0.000 0.438 245 Y N -0.045 120.158 120.300 -0.162 0.000 2.670 245 Y HA 0.636 5.186 4.550 0.001 0.000 0.334 245 Y C -0.518 175.072 175.900 -0.517 0.000 1.185 245 Y CA -1.040 56.633 58.100 -0.711 0.000 1.053 245 Y CB 1.831 40.128 38.460 -0.272 0.000 1.298 245 Y HN -0.030 nan 8.280 nan 0.000 0.459 246 G N 1.680 109.724 108.800 -1.260 0.000 2.667 246 G HA2 0.591 4.551 3.960 0.001 0.000 0.294 246 G HA3 0.591 4.551 3.960 0.001 0.000 0.294 246 G C -2.255 172.182 174.900 -0.772 0.000 1.467 246 G CA -0.449 44.059 45.100 -0.988 0.000 0.852 246 G HN 0.937 nan 8.290 nan 0.000 0.521 247 F N -0.795 118.784 119.950 -0.618 0.000 2.713 247 F HA 0.880 5.407 4.527 0.001 0.000 0.311 247 F C -0.240 175.468 175.800 -0.153 0.000 1.141 247 F CA -1.500 56.293 58.000 -0.344 0.000 0.939 247 F CB 1.159 39.992 39.000 -0.278 0.000 1.325 247 F HN 0.918 nan 8.300 nan 0.000 0.453 248 A N 1.101 123.996 122.820 0.125 0.000 2.306 248 A HA 0.786 5.106 4.320 0.001 0.000 0.314 248 A C -0.552 177.233 177.584 0.336 0.000 1.164 248 A CA -0.460 51.663 52.037 0.144 0.000 0.822 248 A CB 1.066 20.112 19.000 0.076 0.000 1.130 248 A HN 1.049 nan 8.150 nan 0.000 0.496 249 S N 0.832 116.765 115.700 0.388 0.000 2.689 249 S HA 0.565 5.035 4.470 0.001 0.000 0.274 249 S C 0.451 175.259 174.600 0.346 0.000 1.176 249 S CA 0.690 59.099 58.200 0.349 0.000 1.014 249 S CB 0.280 63.691 63.200 0.351 0.000 1.071 249 S HN 2.709 nan 8.310 nan 0.000 0.478 250 G N 4.234 113.157 108.800 0.206 0.000 2.622 250 G HA2 -0.270 3.690 3.960 0.001 0.000 0.307 250 G HA3 -0.270 3.690 3.960 0.001 0.000 0.307 250 G C 0.906 175.834 174.900 0.048 0.000 1.226 250 G CA 0.428 45.619 45.100 0.152 0.000 0.997 250 G HN 1.715 nan 8.290 nan 0.000 0.551 251 G N -0.554 108.186 108.800 -0.099 0.000 3.181 251 G HA2 0.498 4.459 3.960 0.001 0.000 0.219 251 G HA3 0.498 4.459 3.960 0.001 0.000 0.219 251 G C 0.008 174.489 174.900 -0.699 0.000 1.182 251 G CA 0.397 45.220 45.100 -0.461 0.000 0.791 251 G HN 0.470 nan 8.290 nan 0.000 0.537 252 F N -0.733 119.158 119.950 -0.099 0.000 2.603 252 F HA 0.586 5.114 4.527 0.001 0.000 0.317 252 F C -0.059 175.492 175.800 -0.415 0.000 1.066 252 F CA -1.432 56.370 58.000 -0.330 0.000 0.941 252 F CB 2.111 40.800 39.000 -0.519 0.000 1.291 252 F HN -0.037 nan 8.300 nan 0.000 0.472 253 V N -0.656 118.966 119.914 -0.486 0.000 2.769 253 V HA 0.690 4.810 4.120 0.001 0.000 0.312 253 V C -1.700 173.889 176.094 -0.842 0.000 1.058 253 V CA -1.053 60.884 62.300 -0.606 0.000 0.952 253 V CB 1.716 33.060 31.823 -0.799 0.000 1.019 253 V HN 0.688 nan 8.190 nan 0.000 0.445 254 Y N 2.184 121.944 120.300 -0.900 0.000 2.442 254 Y HA 0.775 5.326 4.550 0.001 0.000 0.344 254 Y C -0.771 174.525 175.900 -1.007 0.000 0.976 254 Y CA -0.596 56.946 58.100 -0.930 0.000 1.040 254 Y CB 2.339 39.952 38.460 -1.411 0.000 1.228 254 Y HN 0.656 nan 8.280 nan 0.000 0.451 255 F N 3.115 122.909 119.950 -0.260 0.000 2.532 255 F HA 0.646 5.173 4.527 0.001 0.000 0.321 255 F C -0.781 174.966 175.800 -0.088 0.000 1.089 255 F CA -0.925 57.025 58.000 -0.084 0.000 0.926 255 F CB 1.662 40.750 39.000 0.146 0.000 1.168 255 F HN 0.163 nan 8.300 nan 0.000 0.459 256 L N 3.063 124.376 121.223 0.150 0.000 2.319 256 L HA 0.630 4.971 4.340 0.001 0.000 0.281 256 L C -0.376 176.561 176.870 0.112 0.000 1.005 256 L CA -0.597 54.301 54.840 0.097 0.000 0.828 256 L CB 1.729 43.908 42.059 0.200 0.000 1.227 256 L HN 0.693 nan 8.230 nan 0.000 0.415 257 T N 0.005 114.579 114.554 0.034 0.000 2.924 257 T HA 0.816 5.166 4.350 0.001 0.000 0.291 257 T C -0.489 174.192 174.700 -0.031 0.000 1.045 257 T CA -0.794 61.220 62.100 -0.143 0.000 1.015 257 T CB 2.492 71.117 68.868 -0.405 0.000 1.103 257 T HN 0.165 nan 8.240 nan 0.000 0.496 258 V N 2.553 122.417 119.914 -0.084 0.000 2.789 258 V HA 0.756 4.876 4.120 0.001 0.000 0.311 258 V C -0.765 175.260 176.094 -0.114 0.000 1.073 258 V CA -0.806 61.422 62.300 -0.120 0.000 0.921 258 V CB 1.658 33.251 31.823 -0.383 0.000 1.009 258 V HN 1.193 nan 8.190 nan 0.000 0.426 259 Q N 3.294 123.041 119.800 -0.089 0.000 2.578 259 Q HA 0.559 4.900 4.340 0.001 0.000 0.284 259 Q C -3.233 172.769 176.000 0.004 0.000 0.960 259 Q CA -2.089 53.602 55.803 -0.187 0.000 0.809 259 Q CB 2.465 30.878 28.738 -0.542 0.000 1.462 259 Q HN 0.384 nan 8.270 nan 0.000 0.392 260 P HA 0.046 nan 4.420 nan 0.000 0.268 260 P C -0.638 176.664 177.300 0.004 0.000 1.205 260 P CA 0.060 63.014 63.100 -0.244 0.000 0.771 260 P CB 0.566 32.187 31.700 -0.132 0.000 0.858 261 E N 1.446 121.647 120.200 0.003 0.000 2.392 261 E HA 0.186 4.536 4.350 0.001 0.000 0.259 261 E C -0.478 176.195 176.600 0.121 0.000 1.108 261 E CA 0.175 56.642 56.400 0.111 0.000 0.916 261 E CB 0.165 29.942 29.700 0.129 0.000 0.989 261 E HN 0.233 nan 8.360 nan 0.000 0.432 262 T N 4.589 119.216 114.554 0.122 0.000 2.875 262 T HA 0.426 4.777 4.350 0.001 0.000 0.284 262 T C -2.026 172.709 174.700 0.059 0.000 0.995 262 T CA -1.249 60.896 62.100 0.074 0.000 1.060 262 T CB 1.040 69.950 68.868 0.070 0.000 0.967 262 T HN 0.448 nan 8.240 nan 0.000 0.476 275 F N 1.678 121.601 119.950 -0.045 0.000 2.432 275 F HA 0.650 5.177 4.527 0.001 0.000 0.329 275 F C -0.121 175.572 175.800 -0.178 0.000 1.076 275 F CA -0.371 57.637 58.000 0.013 0.000 1.018 275 F CB 1.485 40.514 39.000 0.047 0.000 1.201 275 F HN 0.154 nan 8.300 nan 0.000 0.489 276 Y N -0.278 120.186 120.300 0.273 0.000 2.536 276 Y HA 0.514 5.064 4.550 0.001 0.000 0.347 276 Y C 0.046 176.015 175.900 0.114 0.000 1.000 276 Y CA -0.943 57.235 58.100 0.130 0.000 1.051 276 Y CB 2.385 40.849 38.460 0.006 0.000 1.259 276 Y HN 0.441 nan 8.280 nan 0.000 0.468 277 T N 1.349 116.028 114.554 0.209 0.000 2.848 277 T HA 0.555 4.905 4.350 0.001 0.000 0.285 277 T C -1.027 173.759 174.700 0.144 0.000 0.995 277 T CA -0.571 61.631 62.100 0.170 0.000 0.970 277 T CB 0.495 69.455 68.868 0.154 0.000 0.976 277 T HN 0.577 nan 8.240 nan 0.000 0.441 278 S N 4.481 120.305 115.700 0.206 0.000 2.462 278 S HA 0.681 5.151 4.470 0.001 0.000 0.294 278 S C -0.289 174.596 174.600 0.476 0.000 1.144 278 S CA -0.862 57.515 58.200 0.295 0.000 1.088 278 S CB 0.847 64.251 63.200 0.340 0.000 1.009 278 S HN 0.672 nan 8.310 nan 0.000 0.484 279 R N 1.462 122.224 120.500 0.437 0.000 2.771 279 R HA 0.545 4.885 4.340 0.001 0.000 0.274 279 R C -1.199 175.050 176.300 -0.085 0.000 0.987 279 R CA -0.730 55.520 56.100 0.249 0.000 0.908 279 R CB 1.649 32.033 30.300 0.141 0.000 1.213 279 R HN 0.506 nan 8.270 nan 0.000 0.468 280 I N 1.923 122.289 120.570 -0.341 0.000 2.336 280 I HA 0.325 4.495 4.170 0.001 0.000 0.292 280 I C -0.376 175.612 176.117 -0.214 0.000 0.991 280 I CA -0.916 60.121 61.300 -0.438 0.000 1.227 280 I CB 1.739 39.422 38.000 -0.528 0.000 1.366 280 I HN 0.126 nan 8.210 nan 0.000 0.466 281 V N 6.895 126.699 119.914 -0.183 0.000 2.448 281 V HA 0.506 4.627 4.120 0.001 0.000 0.295 281 V C -0.095 175.808 176.094 -0.317 0.000 1.025 281 V CA -0.674 61.466 62.300 -0.267 0.000 0.859 281 V CB 1.830 33.541 31.823 -0.187 0.000 0.988 281 V HN 0.687 nan 8.190 nan 0.000 0.431 282 R N 4.304 124.538 120.500 -0.444 0.000 2.599 282 R HA 0.811 5.151 4.340 0.001 0.000 0.295 282 R C -1.849 174.183 176.300 -0.447 0.000 0.963 282 R CA -0.632 55.141 56.100 -0.546 0.000 0.883 282 R CB 1.658 31.592 30.300 -0.610 0.000 1.171 282 R HN 0.693 nan 8.270 nan 0.000 0.450 283 L N 3.068 124.031 121.223 -0.432 0.000 2.388 283 L HA 0.506 4.846 4.340 0.001 0.000 0.264 283 L C -0.471 176.290 176.870 -0.182 0.000 0.998 283 L CA -1.067 53.588 54.840 -0.308 0.000 0.817 283 L CB 2.326 44.129 42.059 -0.428 0.000 1.338 283 L HN 0.721 nan 8.230 nan 0.000 0.414 284 c N 1.368 119.933 118.600 -0.059 0.000 2.662 284 c HA 0.056 4.626 4.570 0.001 0.000 0.420 284 c C 1.911 175.922 174.090 -0.132 0.000 1.314 284 c CA -0.435 55.803 56.329 -0.152 0.000 1.963 284 c CB 0.228 42.652 42.510 -0.143 0.000 2.686 284 c HN 0.835 nan 8.230 nan 0.000 0.609 285 K N 0.772 121.064 120.400 -0.180 0.000 2.147 285 K HA -0.133 4.188 4.320 0.001 0.000 0.205 285 K C 0.377 177.061 176.600 0.140 0.000 1.049 285 K CA 1.321 57.615 56.287 0.011 0.000 0.936 285 K CB -0.009 32.471 32.500 -0.034 0.000 0.722 285 K HN 0.668 nan 8.250 nan 0.000 0.446 286 D N 0.994 121.407 120.400 0.023 0.000 2.479 286 D HA 0.072 4.712 4.640 0.001 0.000 0.247 286 D C -1.550 174.771 176.300 0.034 0.000 1.119 286 D CA -0.388 53.635 54.000 0.038 0.000 0.922 286 D CB 0.486 41.280 40.800 -0.009 0.000 1.014 286 D HN -0.038 nan 8.370 nan 0.000 0.510 287 D N 3.522 123.986 120.400 0.107 0.000 3.117 287 D HA 0.172 4.812 4.640 0.001 0.000 0.241 287 D C -2.230 174.201 176.300 0.218 0.000 1.385 287 D CA -1.112 52.950 54.000 0.104 0.000 0.855 287 D CB 1.049 41.891 40.800 0.071 0.000 1.498 287 D HN 0.114 nan 8.370 nan 0.000 0.584 288 P HA -0.060 nan 4.420 nan 0.000 0.222 288 P C 0.931 178.241 177.300 0.018 0.000 1.147 288 P CA 0.817 63.973 63.100 0.093 0.000 0.790 288 P CB 0.268 31.973 31.700 0.010 0.000 0.780 289 K N -2.141 118.236 120.400 -0.038 0.000 2.366 289 K HA 0.027 4.347 4.320 0.001 0.000 0.198 289 K C -0.047 176.526 176.600 -0.045 0.000 1.044 289 K CA 0.229 56.379 56.287 -0.229 0.000 0.973 289 K CB -0.245 31.873 32.500 -0.635 0.000 0.767 289 K HN -0.057 nan 8.250 nan 0.000 0.475 290 F N 0.170 120.059 119.950 -0.102 0.000 3.034 290 F HA -0.259 4.268 4.527 0.001 0.000 0.286 290 F C 0.662 176.546 175.800 0.140 0.000 0.804 290 F CA 0.571 58.605 58.000 0.056 0.000 1.161 290 F CB -2.833 36.220 39.000 0.088 0.000 1.317 290 F HN 0.354 nan 8.300 nan 0.000 0.453 291 H N -1.475 117.710 119.070 0.191 0.000 2.559 291 H HA 0.006 4.562 4.556 0.001 0.000 0.273 291 H C 2.041 177.418 175.328 0.081 0.000 1.000 291 H CA 0.811 56.927 56.048 0.112 0.000 1.195 291 H CB 0.235 30.034 29.762 0.062 0.000 1.368 291 H HN 0.376 nan 8.280 nan 0.000 0.592 292 S N -0.378 115.420 115.700 0.163 0.000 2.575 292 S HA -0.089 4.381 4.470 0.001 0.000 0.215 292 S C 0.392 175.041 174.600 0.081 0.000 0.966 292 S CA -0.601 57.643 58.200 0.073 0.000 0.911 292 S CB -0.551 62.656 63.200 0.011 0.000 0.780 292 S HN 0.366 nan 8.310 nan 0.000 0.514 293 Y N 2.034 122.331 120.300 -0.006 0.000 2.729 293 Y HA 0.348 4.899 4.550 0.001 0.000 0.331 293 Y C -0.174 175.736 175.900 0.017 0.000 1.208 293 Y CA 0.171 58.256 58.100 -0.024 0.000 1.521 293 Y CB 0.422 38.895 38.460 0.022 0.000 1.233 293 Y HN 0.149 nan 8.280 nan 0.000 0.539 294 V N 6.287 126.103 119.914 -0.163 0.000 2.760 294 V HA 0.594 4.715 4.120 0.001 0.000 0.309 294 V C -1.418 174.554 176.094 -0.203 0.000 1.077 294 V CA -0.297 61.973 62.300 -0.049 0.000 0.910 294 V CB 2.248 34.061 31.823 -0.017 0.000 1.008 294 V HN 0.727 nan 8.190 nan 0.000 0.424 295 S N 6.987 122.684 115.700 -0.005 0.000 2.733 295 S HA 0.743 5.213 4.470 0.001 0.000 0.294 295 S C -1.297 173.355 174.600 0.086 0.000 1.149 295 S CA -0.565 57.649 58.200 0.022 0.000 1.034 295 S CB 0.779 64.118 63.200 0.231 0.000 1.015 295 S HN 0.735 nan 8.310 nan 0.000 0.486 296 L N 5.706 126.953 121.223 0.040 0.000 2.342 296 L HA 0.646 4.986 4.340 0.001 0.000 0.271 296 L C -2.224 174.719 176.870 0.121 0.000 1.008 296 L CA -2.659 52.228 54.840 0.077 0.000 0.818 296 L CB 2.323 44.413 42.059 0.051 0.000 1.296 296 L HN 0.459 nan 8.230 nan 0.000 0.427 297 P HA 0.210 nan 4.420 nan 0.000 0.274 297 P C -1.247 176.255 177.300 0.336 0.000 1.231 297 P CA 0.042 63.287 63.100 0.242 0.000 0.790 297 P CB 0.542 32.352 31.700 0.183 0.000 0.951 298 F N -1.288 118.717 119.950 0.091 0.000 2.643 298 F HA 0.885 5.412 4.527 0.001 0.000 0.314 298 F C -0.426 175.366 175.800 -0.014 0.000 1.096 298 F CA -0.799 57.247 58.000 0.075 0.000 0.953 298 F CB 1.737 40.729 39.000 -0.014 0.000 1.345 298 F HN 0.651 nan 8.300 nan 0.000 0.468 299 G N -0.341 108.262 108.800 -0.328 0.000 2.340 299 G HA2 0.509 4.469 3.960 0.001 0.000 0.299 299 G HA3 0.509 4.469 3.960 0.001 0.000 0.299 299 G C -1.955 172.658 174.900 -0.479 0.000 1.291 299 G CA -0.356 44.176 45.100 -0.947 0.000 0.841 299 G HN 1.646 nan 8.290 nan 0.000 0.500 300 c N -1.410 116.930 118.600 -0.433 0.000 3.241 300 c HA 1.016 5.587 4.570 0.001 0.000 0.312 300 c C -0.019 174.106 174.090 0.058 0.000 1.350 300 c CA -0.107 56.135 56.329 -0.145 0.000 1.415 300 c CB 1.184 43.601 42.510 -0.154 0.000 1.770 300 c HN 1.750 nan 8.230 nan 0.000 0.466 301 T N -0.980 113.623 114.554 0.082 0.000 2.883 301 T HA 0.864 5.214 4.350 0.001 0.000 0.301 301 T C -1.086 173.699 174.700 0.141 0.000 1.158 301 T CA -0.548 61.637 62.100 0.142 0.000 1.007 301 T CB 1.946 70.836 68.868 0.036 0.000 1.186 301 T HN 1.341 nan 8.240 nan 0.000 0.499 302 R N 0.935 121.544 120.500 0.180 0.000 2.560 302 R HA 0.532 4.872 4.340 0.001 0.000 0.267 302 R C -0.489 175.869 176.300 0.098 0.000 1.150 302 R CA 0.088 56.264 56.100 0.126 0.000 0.997 302 R CB 1.117 31.501 30.300 0.141 0.000 1.250 302 R HN 1.886 nan 8.270 nan 0.000 0.433 303 A N 2.658 125.507 122.820 0.049 0.000 2.560 303 A HA -0.105 4.215 4.320 0.001 0.000 0.299 303 A C 1.152 178.745 177.584 0.016 0.000 1.484 303 A CA 1.847 53.902 52.037 0.029 0.000 0.749 303 A CB -2.135 16.885 19.000 0.033 0.000 1.072 303 A HN 2.259 nan 8.150 nan 0.000 0.426 304 G N -3.273 105.529 108.800 0.003 0.000 2.205 304 G HA2 -0.050 3.911 3.960 0.001 0.000 0.261 304 G HA3 -0.050 3.911 3.960 0.001 0.000 0.261 304 G C 0.406 175.274 174.900 -0.053 0.000 0.980 304 G CA 0.573 45.662 45.100 -0.018 0.000 0.632 304 G HN 1.923 nan 8.290 nan 0.000 0.533 305 V N 1.621 121.490 119.914 -0.076 0.000 2.472 305 V HA 0.598 4.719 4.120 0.001 0.000 0.290 305 V C 0.338 176.232 176.094 -0.334 0.000 1.037 305 V CA -0.209 61.947 62.300 -0.239 0.000 0.908 305 V CB 1.634 33.264 31.823 -0.323 0.000 0.985 305 V HN 0.593 nan 8.190 nan 0.000 0.454 306 E N 3.560 123.527 120.200 -0.389 0.000 2.191 306 E HA 0.576 4.927 4.350 0.001 0.000 0.274 306 E C -1.892 174.439 176.600 -0.449 0.000 0.948 306 E CA -0.759 55.471 56.400 -0.283 0.000 0.802 306 E CB 1.503 31.133 29.700 -0.117 0.000 1.137 306 E HN 0.603 nan 8.360 nan 0.000 0.397 307 Y N 1.797 122.079 120.300 -0.030 0.000 2.376 307 Y HA 0.395 4.945 4.550 0.001 0.000 0.326 307 Y C 0.296 176.151 175.900 -0.075 0.000 0.970 307 Y CA -0.790 57.321 58.100 0.017 0.000 1.248 307 Y CB 1.646 40.144 38.460 0.064 0.000 1.117 307 Y HN 0.531 nan 8.280 nan 0.000 0.476 308 R N 2.385 122.986 120.500 0.168 0.000 2.549 308 R HA 0.322 4.662 4.340 0.001 0.000 0.361 308 R C -0.895 175.610 176.300 0.342 0.000 0.969 308 R CA -0.185 55.987 56.100 0.120 0.000 1.158 308 R CB 0.778 31.112 30.300 0.057 0.000 1.456 308 R HN 0.517 nan 8.270 nan 0.000 0.540 309 L N 2.506 123.979 121.223 0.416 0.000 2.272 309 L HA 0.319 4.660 4.340 0.001 0.000 0.284 309 L C -0.371 176.633 176.870 0.223 0.000 1.045 309 L CA -0.927 54.091 54.840 0.298 0.000 0.842 309 L CB 1.143 43.355 42.059 0.255 0.000 1.224 309 L HN -0.036 nan 8.230 nan 0.000 0.430 310 L N 3.693 124.898 121.223 -0.030 0.000 2.513 310 L HA 0.035 4.375 4.340 0.001 0.000 0.272 310 L C 0.996 177.759 176.870 -0.178 0.000 1.187 310 L CA 0.926 55.428 54.840 -0.563 0.000 0.895 310 L CB 0.498 42.281 42.059 -0.459 0.000 1.147 310 L HN 0.597 nan 8.230 nan 0.000 0.483 311 Q N 4.523 124.183 119.800 -0.234 0.000 2.442 311 Q HA 0.515 4.856 4.340 0.001 0.000 0.228 311 Q C -0.117 175.852 176.000 -0.050 0.000 0.902 311 Q CA 0.855 56.621 55.803 -0.063 0.000 0.933 311 Q CB 0.583 29.298 28.738 -0.039 0.000 1.071 311 Q HN 0.767 nan 8.270 nan 0.000 0.562 312 A N -0.382 122.371 122.820 -0.111 0.000 2.597 312 A HA 0.815 5.135 4.320 0.001 0.000 0.292 312 A C -1.684 175.828 177.584 -0.119 0.000 1.057 312 A CA 0.045 52.042 52.037 -0.067 0.000 0.674 312 A CB 1.154 20.137 19.000 -0.028 0.000 1.278 312 A HN 0.115 nan 8.150 nan 0.000 0.416 313 A N -0.153 122.536 122.820 -0.218 0.000 2.599 313 A HA 0.880 5.200 4.320 0.001 0.000 0.290 313 A C -1.761 175.415 177.584 -0.679 0.000 1.101 313 A CA -0.371 51.467 52.037 -0.331 0.000 0.674 313 A CB 1.156 20.012 19.000 -0.240 0.000 1.277 313 A HN 2.212 nan 8.150 nan 0.000 0.419 314 Y N -0.130 119.844 120.300 -0.543 0.000 2.376 314 Y HA 0.515 5.065 4.550 0.001 0.000 0.321 314 Y C -1.824 174.092 175.900 0.027 0.000 1.189 314 Y CA -0.573 57.351 58.100 -0.294 0.000 1.069 314 Y CB 1.349 39.779 38.460 -0.051 0.000 1.292 314 Y HN 0.892 nan 8.280 nan 0.000 0.430 315 L N 5.808 126.920 121.223 -0.184 0.000 2.290 315 L HA 0.918 5.258 4.340 0.001 0.000 0.284 315 L C -0.662 176.185 176.870 -0.039 0.000 1.078 315 L CA 0.359 55.092 54.840 -0.179 0.000 0.815 315 L CB 0.555 42.357 42.059 -0.428 0.000 1.162 315 L HN 0.756 nan 8.230 nan 0.000 0.435 316 A N 4.344 127.313 122.820 0.249 0.000 2.568 316 A HA 0.740 5.061 4.320 0.001 0.000 0.291 316 A C -1.336 176.431 177.584 0.304 0.000 1.159 316 A CA -0.882 51.352 52.037 0.328 0.000 0.679 316 A CB 1.171 20.476 19.000 0.509 0.000 1.285 316 A HN 0.442 nan 8.150 nan 0.000 0.428 317 K N 1.030 121.584 120.400 0.256 0.000 2.144 317 K HA 0.522 4.843 4.320 0.001 0.000 0.270 317 K C -2.658 174.108 176.600 0.277 0.000 1.005 317 K CA -1.795 54.612 56.287 0.201 0.000 0.932 317 K CB 1.046 33.619 32.500 0.122 0.000 1.021 317 K HN 0.529 nan 8.250 nan 0.000 0.462 318 P HA 0.176 nan 4.420 nan 0.000 0.284 318 P C 0.020 177.416 177.300 0.161 0.000 1.258 318 P CA -0.417 62.853 63.100 0.284 0.000 0.824 318 P CB 1.068 32.925 31.700 0.262 0.000 1.038 319 G N 1.078 109.963 108.800 0.142 0.000 2.588 319 G HA2 0.036 3.997 3.960 0.001 0.000 0.278 319 G HA3 0.036 3.997 3.960 0.001 0.000 0.278 319 G C 0.892 175.793 174.900 0.002 0.000 1.307 319 G CA -0.068 45.053 45.100 0.035 0.000 1.016 319 G HN 0.448 nan 8.290 nan 0.000 0.503 320 E N -0.174 119.976 120.200 -0.082 0.000 2.023 320 E HA -0.146 4.205 4.350 0.001 0.000 0.196 320 E C 2.766 179.330 176.600 -0.059 0.000 1.003 320 E CA 2.116 58.464 56.400 -0.087 0.000 0.809 320 E CB -0.646 28.961 29.700 -0.156 0.000 0.755 320 E HN 0.434 nan 8.360 nan 0.000 0.449 321 A N -0.037 122.741 122.820 -0.069 0.000 1.930 321 A HA -0.119 4.201 4.320 0.001 0.000 0.217 321 A C 2.183 179.733 177.584 -0.057 0.000 1.175 321 A CA 1.375 53.385 52.037 -0.046 0.000 0.627 321 A CB -0.637 18.357 19.000 -0.010 0.000 0.815 321 A HN 0.339 nan 8.150 nan 0.000 0.443 322 L N -0.331 120.875 121.223 -0.028 0.000 2.056 322 L HA -0.009 4.332 4.340 0.001 0.000 0.207 322 L C 2.735 179.562 176.870 -0.071 0.000 1.078 322 L CA 1.907 56.692 54.840 -0.091 0.000 0.749 322 L CB -0.857 41.239 42.059 0.062 0.000 0.901 322 L HN 0.353 nan 8.230 nan 0.000 0.433 323 A N -1.114 121.735 122.820 0.048 0.000 1.883 323 A HA -0.315 4.005 4.320 0.001 0.000 0.217 323 A C 2.314 179.930 177.584 0.053 0.000 1.186 323 A CA 1.981 54.077 52.037 0.098 0.000 0.624 323 A CB -0.735 18.306 19.000 0.069 0.000 0.822 323 A HN 0.629 nan 8.150 nan 0.000 0.444 324 Q N -0.623 119.173 119.800 -0.007 0.000 2.084 324 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 324 Q C 2.156 178.129 176.000 -0.044 0.000 0.978 324 Q CA 1.639 57.431 55.803 -0.020 0.000 0.844 324 Q CB -0.351 28.366 28.738 -0.035 0.000 0.898 324 Q HN 0.606 nan 8.270 nan 0.000 0.426 325 A N -0.266 122.475 122.820 -0.133 0.000 2.019 325 A HA -0.127 4.194 4.320 0.001 0.000 0.219 325 A C 1.406 178.883 177.584 -0.177 0.000 1.164 325 A CA 1.001 52.907 52.037 -0.220 0.000 0.644 325 A CB -0.482 18.288 19.000 -0.383 0.000 0.805 325 A HN 0.467 nan 8.150 nan 0.000 0.449 326 F N -1.167 118.775 119.950 -0.013 0.000 2.754 326 F HA 0.175 4.703 4.527 0.001 0.000 0.297 326 F C 1.066 176.861 175.800 -0.008 0.000 1.122 326 F CA -0.058 57.932 58.000 -0.017 0.000 1.400 326 F CB -0.631 38.355 39.000 -0.023 0.000 1.117 326 F HN 0.366 nan 8.300 nan 0.000 0.587 327 N N 1.159 119.946 118.700 0.145 0.000 2.740 327 N HA -0.228 4.512 4.740 0.001 0.000 0.248 327 N C -0.477 175.088 175.510 0.091 0.000 1.062 327 N CA 0.846 53.950 53.050 0.089 0.000 0.704 327 N CB -1.387 37.141 38.487 0.068 0.000 0.968 327 N HN 0.514 nan 8.380 nan 0.000 0.547 328 I N -3.933 116.705 120.570 0.113 0.000 3.067 328 I HA 0.655 4.825 4.170 0.001 0.000 0.312 328 I C 0.605 176.763 176.117 0.068 0.000 1.073 328 I CA -1.053 60.300 61.300 0.087 0.000 1.016 328 I CB 1.922 39.978 38.000 0.093 0.000 1.227 328 I HN 0.114 nan 8.210 nan 0.000 0.456 329 S N 1.169 116.899 115.700 0.051 0.000 2.617 329 S HA 0.188 4.659 4.470 0.001 0.000 0.269 329 S C 1.097 175.726 174.600 0.048 0.000 1.292 329 S CA 0.074 58.297 58.200 0.040 0.000 1.010 329 S CB 1.320 64.538 63.200 0.029 0.000 0.944 329 S HN 0.909 nan 8.310 nan 0.000 0.536 330 S N 1.233 116.955 115.700 0.037 0.000 2.603 330 S HA -0.011 4.460 4.470 0.001 0.000 0.229 330 S C 0.641 175.266 174.600 0.042 0.000 0.972 330 S CA 0.537 58.763 58.200 0.043 0.000 0.935 330 S CB -0.365 62.846 63.200 0.017 0.000 0.769 330 S HN 0.761 nan 8.310 nan 0.000 0.536 331 D N 1.563 121.984 120.400 0.035 0.000 2.347 331 D HA 0.126 4.767 4.640 0.001 0.000 0.213 331 D C 0.372 176.696 176.300 0.040 0.000 0.985 331 D CA 0.422 54.441 54.000 0.033 0.000 0.879 331 D CB 0.110 40.925 40.800 0.025 0.000 0.919 331 D HN 0.667 nan 8.370 nan 0.000 0.526 332 E N 1.071 121.297 120.200 0.043 0.000 2.283 332 E HA 0.138 4.488 4.350 0.001 0.000 0.271 332 E C -0.468 176.150 176.600 0.031 0.000 1.031 332 E CA -0.663 55.758 56.400 0.035 0.000 0.868 332 E CB 1.121 30.837 29.700 0.028 0.000 1.094 332 E HN -0.082 nan 8.360 nan 0.000 0.401 333 D N 1.113 121.517 120.400 0.007 0.000 2.350 333 D HA 0.181 4.821 4.640 0.001 0.000 0.249 333 D C -0.833 175.424 176.300 -0.072 0.000 1.119 333 D CA 0.050 54.036 54.000 -0.022 0.000 0.886 333 D CB 1.315 42.082 40.800 -0.056 0.000 1.195 333 D HN -0.033 nan 8.370 nan 0.000 0.437 334 V N 3.123 123.006 119.914 -0.051 0.000 2.531 334 V HA 0.211 4.331 4.120 0.001 0.000 0.301 334 V C -0.342 175.653 176.094 -0.165 0.000 1.034 334 V CA -0.953 61.257 62.300 -0.151 0.000 0.865 334 V CB 2.013 33.748 31.823 -0.147 0.000 0.995 334 V HN 0.317 nan 8.190 nan 0.000 0.424 335 L N 5.833 126.931 121.223 -0.210 0.000 2.265 335 L HA 0.588 4.928 4.340 0.001 0.000 0.288 335 L C -0.861 176.009 176.870 0.001 0.000 1.058 335 L CA 0.493 55.274 54.840 -0.098 0.000 0.809 335 L CB 0.277 42.275 42.059 -0.102 0.000 1.179 335 L HN 0.446 nan 8.230 nan 0.000 0.429 336 F N 4.673 124.740 119.950 0.196 0.000 2.404 336 F HA 0.739 5.266 4.527 0.001 0.000 0.339 336 F C 0.581 176.509 175.800 0.212 0.000 1.105 336 F CA -0.128 58.017 58.000 0.242 0.000 1.087 336 F CB 1.538 40.664 39.000 0.210 0.000 1.143 336 F HN 0.647 nan 8.300 nan 0.000 0.491 337 A N 3.835 126.909 122.820 0.423 0.000 2.475 337 A HA 0.827 5.147 4.320 0.001 0.000 0.301 337 A C -1.476 176.236 177.584 0.214 0.000 1.059 337 A CA -0.656 51.547 52.037 0.276 0.000 0.710 337 A CB 1.315 20.560 19.000 0.409 0.000 1.288 337 A HN 0.513 nan 8.150 nan 0.000 0.408 338 I N 1.293 121.863 120.570 -0.000 0.000 2.378 338 I HA 0.509 4.680 4.170 0.001 0.000 0.291 338 I C -1.132 174.889 176.117 -0.159 0.000 0.992 338 I CA -0.433 60.876 61.300 0.014 0.000 1.154 338 I CB 0.694 38.693 38.000 -0.002 0.000 1.315 338 I HN 0.536 nan 8.210 nan 0.000 0.448 339 F N 3.265 123.238 119.950 0.039 0.000 2.551 339 F HA 0.404 4.931 4.527 0.001 0.000 0.316 339 F C 0.691 176.571 175.800 0.133 0.000 1.089 339 F CA -0.570 57.472 58.000 0.070 0.000 0.915 339 F CB 2.160 41.209 39.000 0.083 0.000 1.186 339 F HN 0.456 nan 8.300 nan 0.000 0.456 340 S N 1.810 117.704 115.700 0.324 0.000 2.672 340 S HA 0.381 4.852 4.470 0.001 0.000 0.276 340 S C -0.366 174.458 174.600 0.374 0.000 1.207 340 S CA -1.060 57.327 58.200 0.311 0.000 1.002 340 S CB 1.373 64.677 63.200 0.174 0.000 0.998 340 S HN 0.678 nan 8.310 nan 0.000 0.542 341 K N 0.639 121.228 120.400 0.314 0.000 2.489 341 K HA 0.387 4.707 4.320 0.001 0.000 0.278 341 K C 0.999 177.634 176.600 0.059 0.000 1.000 341 K CA 0.948 57.278 56.287 0.072 0.000 1.012 341 K CB -0.682 31.802 32.500 -0.026 0.000 0.903 341 K HN 1.183 nan 8.250 nan 0.000 0.485 342 G N 2.809 111.604 108.800 -0.009 0.000 2.553 342 G HA2 -0.305 3.656 3.960 0.001 0.000 0.242 342 G HA3 -0.305 3.656 3.960 0.001 0.000 0.242 342 G C 0.027 175.015 174.900 0.147 0.000 1.277 342 G CA 0.366 45.501 45.100 0.059 0.000 0.910 342 G HN 0.698 nan 8.290 nan 0.000 0.576 343 Q N -0.341 119.589 119.800 0.217 0.000 2.081 343 Q HA 0.211 4.551 4.340 0.001 0.000 0.220 343 Q C 0.609 176.831 176.000 0.369 0.000 0.775 343 Q CA 0.583 56.573 55.803 0.312 0.000 0.983 343 Q CB 0.816 29.786 28.738 0.387 0.000 1.188 343 Q HN 0.752 nan 8.270 nan 0.000 0.458 344 K N -0.542 119.997 120.400 0.231 0.000 2.352 344 K HA 0.415 4.736 4.320 0.001 0.000 0.240 344 K C -0.474 176.199 176.600 0.122 0.000 1.017 344 K CA -0.958 55.416 56.287 0.144 0.000 0.851 344 K CB 1.084 33.467 32.500 -0.196 0.000 1.261 344 K HN -0.280 nan 8.250 nan 0.000 0.451 345 Q N 0.952 120.833 119.800 0.134 0.000 2.439 345 Q HA -0.247 4.093 4.340 0.001 0.000 0.361 345 Q C -0.218 175.760 176.000 -0.038 0.000 1.408 345 Q CA 0.470 56.324 55.803 0.085 0.000 1.052 345 Q CB -1.219 27.555 28.738 0.060 0.000 1.233 345 Q HN 0.865 nan 8.270 nan 0.000 0.347 346 Y N 0.889 120.887 120.300 -0.504 0.000 2.242 346 Y HA -0.169 4.382 4.550 0.001 0.000 0.291 346 Y C 1.846 177.427 175.900 -0.532 0.000 1.137 346 Y CA 2.242 59.893 58.100 -0.747 0.000 1.181 346 Y CB 0.182 37.691 38.460 -1.585 0.000 0.989 346 Y HN 0.541 nan 8.280 nan 0.000 0.527 347 H N -1.812 117.035 119.070 -0.371 0.000 2.529 347 H HA 0.068 4.625 4.556 0.001 0.000 0.277 347 H C 0.138 175.306 175.328 -0.267 0.000 0.999 347 H CA 1.074 56.901 56.048 -0.368 0.000 1.256 347 H CB -0.199 29.473 29.762 -0.151 0.000 1.402 347 H HN 0.404 nan 8.280 nan 0.000 0.566 348 H N 0.546 119.561 119.070 -0.092 0.000 2.380 348 H HA 0.213 4.769 4.556 0.001 0.000 0.231 348 H C -2.226 173.063 175.328 -0.065 0.000 1.415 348 H CA -1.586 54.421 56.048 -0.067 0.000 1.433 348 H CB 0.924 30.670 29.762 -0.027 0.000 1.544 348 H HN 0.159 nan 8.280 nan 0.000 0.503 349 P HA 0.126 nan 4.420 nan 0.000 0.275 349 P C -2.464 174.849 177.300 0.021 0.000 1.228 349 P CA -1.349 61.736 63.100 -0.024 0.000 0.786 349 P CB 0.818 32.479 31.700 -0.065 0.000 0.927 350 P HA 0.089 nan 4.420 nan 0.000 0.272 350 P C 0.175 177.510 177.300 0.059 0.000 1.240 350 P CA -0.034 63.099 63.100 0.054 0.000 0.791 350 P CB 0.709 32.446 31.700 0.060 0.000 0.978 351 D N -0.703 119.731 120.400 0.057 0.000 2.219 351 D HA -0.079 4.561 4.640 0.001 0.000 0.205 351 D C -0.265 176.090 176.300 0.091 0.000 0.970 351 D CA 1.154 55.191 54.000 0.061 0.000 0.851 351 D CB -0.633 40.197 40.800 0.050 0.000 0.943 351 D HN 0.463 nan 8.370 nan 0.000 0.488 352 D N 0.440 120.907 120.400 0.111 0.000 2.451 352 D HA 0.197 4.838 4.640 0.001 0.000 0.254 352 D C 0.087 176.556 176.300 0.282 0.000 1.204 352 D CA 0.361 54.469 54.000 0.181 0.000 0.896 352 D CB 0.395 41.289 40.800 0.157 0.000 1.136 352 D HN -0.034 nan 8.370 nan 0.000 0.499 353 S N 0.229 116.080 115.700 0.252 0.000 2.625 353 S HA 0.889 5.359 4.470 0.001 0.000 0.271 353 S C -1.167 173.302 174.600 -0.219 0.000 1.161 353 S CA -1.217 57.072 58.200 0.149 0.000 0.820 353 S CB 1.906 65.174 63.200 0.114 0.000 1.137 353 S HN 0.568 nan 8.310 nan 0.000 0.470 354 A N 0.445 123.061 122.820 -0.339 0.000 2.515 354 A HA 0.793 5.114 4.320 0.001 0.000 0.298 354 A C -1.452 176.098 177.584 -0.057 0.000 1.059 354 A CA -0.726 51.034 52.037 -0.461 0.000 0.698 354 A CB 1.434 19.749 19.000 -1.142 0.000 1.289 354 A HN 1.283 nan 8.150 nan 0.000 0.404 355 L N 2.587 123.842 121.223 0.054 0.000 2.275 355 L HA 0.755 5.095 4.340 0.001 0.000 0.288 355 L C -0.125 176.835 176.870 0.150 0.000 1.046 355 L CA -0.099 54.837 54.840 0.160 0.000 0.805 355 L CB 0.530 42.709 42.059 0.200 0.000 1.193 355 L HN 1.005 nan 8.230 nan 0.000 0.426 356 c N 2.519 121.248 118.600 0.214 0.000 3.213 356 c HA 1.034 5.604 4.570 0.001 0.000 0.319 356 c C -0.143 174.024 174.090 0.129 0.000 1.386 356 c CA -0.495 55.902 56.329 0.113 0.000 1.494 356 c CB 0.901 43.393 42.510 -0.030 0.000 1.905 356 c HN 1.188 nan 8.230 nan 0.000 0.456 357 A N 0.297 123.066 122.820 -0.085 0.000 2.422 357 A HA 0.882 5.203 4.320 0.001 0.000 0.302 357 A C -1.472 175.940 177.584 -0.288 0.000 1.041 357 A CA -0.290 51.672 52.037 -0.125 0.000 0.708 357 A CB 0.748 19.654 19.000 -0.156 0.000 1.257 357 A HN 0.820 nan 8.150 nan 0.000 0.414 358 F N 2.545 122.369 119.950 -0.209 0.000 2.499 358 F HA 0.470 4.997 4.527 0.001 0.000 0.333 358 F C -2.405 173.096 175.800 -0.497 0.000 1.138 358 F CA -2.092 55.733 58.000 -0.293 0.000 0.945 358 F CB 2.454 41.420 39.000 -0.056 0.000 1.181 358 F HN 0.287 nan 8.300 nan 0.000 0.435 359 P HA 0.094 nan 4.420 nan 0.000 0.271 359 P C 0.811 177.974 177.300 -0.229 0.000 1.216 359 P CA -0.283 62.526 63.100 -0.485 0.000 0.776 359 P CB 0.928 32.257 31.700 -0.618 0.000 0.881 360 I N 2.374 122.837 120.570 -0.179 0.000 2.286 360 I HA -0.172 3.998 4.170 0.001 0.000 0.248 360 I C 2.397 178.465 176.117 -0.082 0.000 1.115 360 I CA 1.459 62.670 61.300 -0.148 0.000 1.392 360 I CB -1.252 36.656 38.000 -0.154 0.000 1.065 360 I HN 0.538 nan 8.210 nan 0.000 0.418 361 R N 1.319 121.779 120.500 -0.067 0.000 2.103 361 R HA -0.204 4.136 4.340 0.001 0.000 0.242 361 R C 2.277 178.555 176.300 -0.036 0.000 1.142 361 R CA 2.058 58.139 56.100 -0.031 0.000 0.960 361 R CB -0.150 30.136 30.300 -0.023 0.000 0.858 361 R HN 0.326 nan 8.270 nan 0.000 0.439 362 A N 0.676 123.455 122.820 -0.069 0.000 1.929 362 A HA -0.050 4.270 4.320 0.001 0.000 0.216 362 A C 2.141 179.721 177.584 -0.006 0.000 1.176 362 A CA 1.114 53.127 52.037 -0.041 0.000 0.628 362 A CB -0.361 18.592 19.000 -0.078 0.000 0.816 362 A HN 0.365 nan 8.150 nan 0.000 0.444 363 I N 0.297 120.860 120.570 -0.011 0.000 2.127 363 I HA -0.300 3.870 4.170 0.001 0.000 0.241 363 I C 2.123 178.232 176.117 -0.014 0.000 1.075 363 I CA 1.417 62.717 61.300 0.000 0.000 1.334 363 I CB -0.501 37.479 38.000 -0.033 0.000 1.040 363 I HN 0.302 nan 8.210 nan 0.000 0.405 364 N N 0.765 119.448 118.700 -0.030 0.000 2.166 364 N HA -0.180 4.560 4.740 0.001 0.000 0.186 364 N C 1.787 177.272 175.510 -0.041 0.000 1.019 364 N CA 1.147 54.152 53.050 -0.075 0.000 0.856 364 N CB -0.538 37.900 38.487 -0.081 0.000 0.993 364 N HN 0.204 nan 8.380 nan 0.000 0.426 365 L N 1.547 122.763 121.223 -0.012 0.000 2.046 365 L HA -0.144 4.196 4.340 0.001 0.000 0.208 365 L C 2.347 179.223 176.870 0.011 0.000 1.077 365 L CA 1.705 56.548 54.840 0.004 0.000 0.747 365 L CB -0.682 41.384 42.059 0.011 0.000 0.896 365 L HN 0.197 nan 8.230 nan 0.000 0.432 366 Q N -0.751 119.058 119.800 0.015 0.000 2.079 366 Q HA -0.180 4.160 4.340 0.001 0.000 0.200 366 Q C 2.282 178.295 176.000 0.022 0.000 0.974 366 Q CA 1.886 57.705 55.803 0.028 0.000 0.840 366 Q CB -0.135 28.630 28.738 0.044 0.000 0.898 366 Q HN 0.625 nan 8.270 nan 0.000 0.430 367 I N 0.664 121.234 120.570 0.001 0.000 2.208 367 I HA -0.315 3.856 4.170 0.001 0.000 0.245 367 I C 2.523 178.649 176.117 0.015 0.000 1.097 367 I CA 1.253 62.548 61.300 -0.007 0.000 1.363 367 I CB -0.287 37.672 38.000 -0.067 0.000 1.051 367 I HN 0.196 nan 8.210 nan 0.000 0.413 368 K N 1.209 121.613 120.400 0.006 0.000 2.026 368 K HA -0.215 4.105 4.320 0.001 0.000 0.208 368 K C 1.948 178.565 176.600 0.028 0.000 1.048 368 K CA 1.679 57.978 56.287 0.020 0.000 0.929 368 K CB -0.007 32.501 32.500 0.014 0.000 0.713 368 K HN 0.327 nan 8.250 nan 0.000 0.439 369 E N -0.085 120.135 120.200 0.033 0.000 2.110 369 E HA -0.213 4.138 4.350 0.001 0.000 0.193 369 E C 2.067 178.703 176.600 0.060 0.000 0.988 369 E CA 0.876 57.303 56.400 0.044 0.000 0.804 369 E CB -0.015 29.708 29.700 0.039 0.000 0.745 369 E HN 0.138 nan 8.360 nan 0.000 0.458 370 R N 1.202 121.738 120.500 0.059 0.000 2.073 370 R HA -0.119 4.222 4.340 0.001 0.000 0.234 370 R C 2.059 178.418 176.300 0.099 0.000 1.134 370 R CA 1.315 57.459 56.100 0.072 0.000 0.952 370 R CB -0.572 29.767 30.300 0.065 0.000 0.850 370 R HN 0.146 nan 8.270 nan 0.000 0.433 371 L N 0.206 121.495 121.223 0.110 0.000 2.046 371 L HA -0.217 4.123 4.340 0.001 0.000 0.208 371 L C 2.671 179.630 176.870 0.148 0.000 1.077 371 L CA 1.738 56.679 54.840 0.168 0.000 0.747 371 L CB -0.504 41.640 42.059 0.142 0.000 0.896 371 L HN 0.354 nan 8.230 nan 0.000 0.432 372 Q N -0.995 118.839 119.800 0.057 0.000 2.050 372 Q HA -0.230 4.110 4.340 0.001 0.000 0.202 372 Q C 2.479 178.591 176.000 0.186 0.000 0.980 372 Q CA 1.894 57.725 55.803 0.048 0.000 0.840 372 Q CB -0.236 28.536 28.738 0.058 0.000 0.898 372 Q HN 0.402 nan 8.270 nan 0.000 0.424 373 S N 0.000 115.809 115.700 0.181 0.000 2.353 373 S HA -0.210 4.260 4.470 0.001 0.000 0.222 373 S C 2.126 176.817 174.600 0.151 0.000 1.035 373 S CA 1.362 59.670 58.200 0.180 0.000 1.025 373 S CB -0.574 62.686 63.200 0.100 0.000 0.902 373 S HN 0.608 nan 8.310 nan 0.000 0.440 374 c N 0.418 119.084 118.600 0.110 0.000 2.429 374 c HA 0.010 4.581 4.570 0.001 0.000 0.277 374 c C 2.235 176.309 174.090 -0.027 0.000 1.262 374 c CA 0.740 57.091 56.329 0.035 0.000 1.733 374 c CB -1.801 40.721 42.510 0.021 0.000 2.010 374 c HN 0.756 nan 8.230 nan 0.000 0.483 375 Y N -0.631 119.643 120.300 -0.042 0.000 2.616 375 Y HA -0.020 4.531 4.550 0.001 0.000 0.296 375 Y C 2.172 177.976 175.900 -0.160 0.000 1.154 375 Y CA 1.523 59.552 58.100 -0.117 0.000 1.325 375 Y CB -0.415 37.917 38.460 -0.213 0.000 1.007 375 Y HN 0.578 nan 8.280 nan 0.000 0.542 376 H N -1.566 117.548 119.070 0.074 0.000 2.539 376 H HA 0.193 4.749 4.556 0.001 0.000 0.267 376 H C 1.857 177.186 175.328 0.003 0.000 0.982 376 H CA 0.552 56.620 56.048 0.033 0.000 1.146 376 H CB 0.172 29.948 29.762 0.023 0.000 1.382 376 H HN 0.333 nan 8.280 nan 0.000 0.577 377 G N 0.897 109.739 108.800 0.071 0.000 2.159 377 G HA2 -0.293 3.667 3.960 0.001 0.000 0.256 377 G HA3 -0.293 3.667 3.960 0.001 0.000 0.256 377 G C -0.095 174.820 174.900 0.024 0.000 0.977 377 G CA -0.003 45.109 45.100 0.020 0.000 0.652 377 G HN 0.466 nan 8.290 nan 0.000 0.531 378 E N 0.465 120.694 120.200 0.049 0.000 2.259 378 E HA 0.481 4.832 4.350 0.001 0.000 0.281 378 E C 1.119 177.729 176.600 0.016 0.000 1.037 378 E CA 0.360 56.779 56.400 0.031 0.000 0.854 378 E CB 0.933 30.657 29.700 0.039 0.000 1.051 378 E HN 1.408 nan 8.360 nan 0.000 0.409 379 G N 3.660 112.463 108.800 0.006 0.000 2.645 379 G HA2 -0.248 3.712 3.960 0.001 0.000 0.239 379 G HA3 -0.248 3.712 3.960 0.001 0.000 0.239 379 G C -0.535 174.360 174.900 -0.008 0.000 1.331 379 G CA -0.636 44.465 45.100 0.002 0.000 0.890 379 G HN 0.552 nan 8.290 nan 0.000 0.572 380 N N -0.582 118.114 118.700 -0.006 0.000 2.381 380 N HA 0.584 5.325 4.740 0.001 0.000 0.294 380 N C 1.625 177.129 175.510 -0.010 0.000 1.216 380 N CA -0.597 52.444 53.050 -0.015 0.000 0.803 380 N CB 1.506 39.984 38.487 -0.014 0.000 1.372 380 N HN 0.407 nan 8.380 nan 0.000 0.500 381 L N 0.691 121.901 121.223 -0.022 0.000 2.083 381 L HA -0.045 4.295 4.340 0.001 0.000 0.209 381 L C -0.018 176.857 176.870 0.009 0.000 1.083 381 L CA 1.103 55.935 54.840 -0.012 0.000 0.752 381 L CB -0.406 41.632 42.059 -0.034 0.000 0.899 381 L HN 0.630 nan 8.230 nan 0.000 0.433 382 E N 0.042 120.243 120.200 0.002 0.000 2.257 382 E HA -0.219 4.132 4.350 0.001 0.000 0.217 382 E C -0.447 176.177 176.600 0.041 0.000 1.248 382 E CA 0.072 56.486 56.400 0.023 0.000 0.691 382 E CB -1.161 28.563 29.700 0.039 0.000 1.185 382 E HN 0.136 nan 8.360 nan 0.000 0.377 383 L N 1.093 122.313 121.223 -0.005 0.000 2.511 383 L HA 0.297 4.637 4.340 0.001 0.000 0.252 383 L C 0.563 177.351 176.870 -0.136 0.000 1.542 383 L CA -0.323 54.500 54.840 -0.028 0.000 0.822 383 L CB 0.681 42.693 42.059 -0.078 0.000 1.050 383 L HN 0.001 nan 8.230 nan 0.000 0.516 384 N N 1.331 120.016 118.700 -0.025 0.000 2.094 384 N HA -0.260 4.480 4.740 0.001 0.000 0.191 384 N C 1.557 177.028 175.510 -0.064 0.000 1.023 384 N CA 2.186 55.214 53.050 -0.036 0.000 0.857 384 N CB -0.259 38.242 38.487 0.023 0.000 1.013 384 N HN 0.829 nan 8.380 nan 0.000 0.426 385 W N 0.235 121.497 121.300 -0.063 0.000 2.374 385 W HA -0.021 4.640 4.660 0.001 0.000 0.288 385 W C 1.211 177.645 176.519 -0.142 0.000 1.218 385 W CA 0.264 57.509 57.345 -0.167 0.000 1.245 385 W CB -0.737 28.679 29.460 -0.072 0.000 1.126 385 W HN 0.033 nan 8.180 nan 0.000 0.545 386 L N 1.024 121.588 121.223 -1.097 0.000 2.286 386 L HA 0.226 4.567 4.340 0.001 0.000 0.203 386 L C 2.348 178.893 176.870 -0.541 0.000 1.068 386 L CA 1.269 55.423 54.840 -1.143 0.000 0.811 386 L CB -0.922 40.135 42.059 -1.670 0.000 0.989 386 L HN -0.104 nan 8.230 nan 0.000 0.467 387 L N -0.703 120.271 121.223 -0.415 0.000 2.341 387 L HA 0.225 4.565 4.340 0.001 0.000 0.214 387 L C 1.706 178.471 176.870 -0.174 0.000 1.115 387 L CA 0.777 55.468 54.840 -0.248 0.000 0.820 387 L CB -0.528 41.416 42.059 -0.191 0.000 0.944 387 L HN 0.503 nan 8.230 nan 0.000 0.452 388 G N 1.036 109.736 108.800 -0.167 0.000 2.184 388 G HA2 -0.318 3.642 3.960 0.001 0.000 0.264 388 G HA3 -0.318 3.642 3.960 0.001 0.000 0.264 388 G C 0.254 175.104 174.900 -0.083 0.000 0.975 388 G CA 0.865 45.896 45.100 -0.116 0.000 0.642 388 G HN 0.527 nan 8.290 nan 0.000 0.536 389 K N -1.248 119.103 120.400 -0.081 0.000 2.711 389 K HA 0.463 4.784 4.320 0.001 0.000 0.294 389 K C -1.977 174.590 176.600 -0.056 0.000 1.037 389 K CA -1.061 55.191 56.287 -0.059 0.000 0.858 389 K CB 0.381 32.848 32.500 -0.056 0.000 1.521 389 K HN -0.121 nan 8.250 nan 0.000 0.386 390 D N 1.165 121.540 120.400 -0.041 0.000 2.450 390 D HA 0.233 4.874 4.640 0.001 0.000 0.247 390 D C -0.706 175.567 176.300 -0.044 0.000 1.162 390 D CA 0.093 54.071 54.000 -0.036 0.000 0.879 390 D CB 1.143 41.927 40.800 -0.027 0.000 1.163 390 D HN 0.334 nan 8.370 nan 0.000 0.472 391 V N 3.367 123.253 119.914 -0.047 0.000 2.409 391 V HA 0.149 4.270 4.120 0.001 0.000 0.290 391 V C 0.250 176.315 176.094 -0.049 0.000 1.017 391 V CA -0.942 61.325 62.300 -0.054 0.000 0.841 391 V CB 1.528 33.310 31.823 -0.068 0.000 1.003 391 V HN 0.435 nan 8.190 nan 0.000 0.426 392 Q N 2.746 122.518 119.800 -0.047 0.000 2.315 392 Q HA 0.090 4.430 4.340 0.001 0.000 0.289 392 Q C -0.146 175.816 176.000 -0.062 0.000 1.044 392 Q CA -0.126 55.650 55.803 -0.045 0.000 0.920 392 Q CB 0.596 29.310 28.738 -0.041 0.000 1.214 392 Q HN 0.841 nan 8.270 nan 0.000 0.392 393 c N 3.758 122.322 118.600 -0.060 0.000 2.642 393 c HA 0.130 4.700 4.570 0.001 0.000 0.420 393 c C 0.320 174.347 174.090 -0.105 0.000 1.349 393 c CA -0.166 56.108 56.329 -0.092 0.000 1.821 393 c CB -0.134 42.335 42.510 -0.069 0.000 2.637 393 c HN 0.695 nan 8.230 nan 0.000 0.605 394 T N 4.077 118.532 114.554 -0.166 0.000 2.749 394 T HA 0.207 4.557 4.350 0.001 0.000 0.287 394 T C -0.065 174.536 174.700 -0.164 0.000 0.970 394 T CA -0.335 61.678 62.100 -0.146 0.000 0.980 394 T CB 0.627 69.409 68.868 -0.143 0.000 0.924 394 T HN 0.637 nan 8.240 nan 0.000 0.456 395 K N 2.439 122.794 120.400 -0.075 0.000 2.412 395 K HA 0.474 4.795 4.320 0.001 0.000 0.281 395 K C -0.575 176.018 176.600 -0.012 0.000 1.027 395 K CA -0.186 56.084 56.287 -0.029 0.000 0.989 395 K CB 0.170 32.676 32.500 0.011 0.000 0.935 395 K HN 0.745 nan 8.250 nan 0.000 0.475 396 A N 5.348 128.193 122.820 0.042 0.000 2.540 396 A HA 0.392 4.712 4.320 0.001 0.000 0.297 396 A C -2.742 174.895 177.584 0.088 0.000 1.056 396 A CA -1.324 50.767 52.037 0.090 0.000 0.700 396 A CB 1.355 20.441 19.000 0.144 0.000 1.280 396 A HN 0.634 nan 8.150 nan 0.000 0.398 397 P HA 0.379 nan 4.420 nan 0.000 0.268 397 P C -0.849 176.438 177.300 -0.021 0.000 1.485 397 P CA 0.231 63.328 63.100 -0.005 0.000 1.102 397 P CB 0.255 31.958 31.700 0.005 0.000 1.501 398 V N 5.749 125.603 119.914 -0.100 0.000 2.733 398 V HA 0.344 4.464 4.120 0.001 0.000 0.306 398 V C -2.375 173.538 176.094 -0.303 0.000 1.084 398 V CA -1.896 60.292 62.300 -0.187 0.000 0.905 398 V CB 2.280 33.913 31.823 -0.316 0.000 1.010 398 V HN 0.294 nan 8.190 nan 0.000 0.424 399 P HA 0.400 nan 4.420 nan 0.000 0.276 399 P C -0.849 176.217 177.300 -0.389 0.000 1.243 399 P CA -0.194 62.774 63.100 -0.219 0.000 0.768 399 P CB 0.375 32.020 31.700 -0.092 0.000 0.856 400 I N 3.489 123.805 120.570 -0.422 0.000 2.361 400 I HA 0.267 4.437 4.170 0.001 0.000 0.282 400 I C 0.355 176.363 176.117 -0.180 0.000 1.075 400 I CA -0.207 60.789 61.300 -0.507 0.000 1.205 400 I CB 0.311 37.974 38.000 -0.562 0.000 1.406 400 I HN 0.234 nan 8.210 nan 0.000 0.481 401 D N 3.713 124.082 120.400 -0.051 0.000 2.567 401 D HA 0.191 4.832 4.640 0.001 0.000 0.275 401 D C 0.800 177.161 176.300 0.102 0.000 1.195 401 D CA -0.441 53.578 54.000 0.031 0.000 1.087 401 D CB 1.286 42.115 40.800 0.049 0.000 1.165 401 D HN 0.275 nan 8.370 nan 0.000 0.609 402 D N -0.121 120.348 120.400 0.115 0.000 2.178 402 D HA -0.128 4.513 4.640 0.001 0.000 0.201 402 D C 1.123 177.597 176.300 0.290 0.000 0.980 402 D CA 0.960 55.059 54.000 0.164 0.000 0.842 402 D CB -0.180 40.706 40.800 0.144 0.000 0.948 402 D HN 0.347 nan 8.370 nan 0.000 0.472 403 N N 0.031 118.875 118.700 0.240 0.000 2.276 403 N HA -0.061 4.680 4.740 0.001 0.000 0.212 403 N C -0.114 175.525 175.510 0.216 0.000 1.127 403 N CA -0.458 52.721 53.050 0.216 0.000 0.834 403 N CB -0.848 37.684 38.487 0.076 0.000 1.014 403 N HN -0.018 nan 8.380 nan 0.000 0.491 404 F N 0.949 120.964 119.950 0.110 0.000 2.538 404 F HA 0.155 4.682 4.527 0.001 0.000 0.371 404 F C 0.417 176.281 175.800 0.107 0.000 1.087 404 F CA -0.754 57.278 58.000 0.053 0.000 1.250 404 F CB 0.666 39.657 39.000 -0.016 0.000 1.110 404 F HN 0.110 nan 8.300 nan 0.000 0.570 405 c N 5.402 123.629 118.600 -0.622 0.000 2.849 405 c HA 0.607 5.178 4.570 0.001 0.000 0.271 405 c C 0.597 174.361 174.090 -0.543 0.000 1.519 405 c CA 0.028 56.120 56.329 -0.396 0.000 1.783 405 c CB -1.439 40.956 42.510 -0.192 0.000 2.869 405 c HN 1.307 nan 8.230 nan 0.000 0.527 406 G N 0.993 109.036 108.800 -1.261 0.000 2.781 406 G HA2 -0.059 3.901 3.960 0.001 0.000 0.683 406 G HA3 -0.059 3.901 3.960 0.001 0.000 0.683 406 G C -1.094 173.661 174.900 -0.241 0.000 1.390 406 G CA -0.545 44.234 45.100 -0.536 0.000 0.850 406 G HN 0.342 nan 8.290 nan 0.000 0.557 407 L N -0.546 120.735 121.223 0.097 0.000 2.251 407 L HA 0.509 4.850 4.340 0.001 0.000 0.244 407 L C 1.276 178.076 176.870 -0.118 0.000 1.095 407 L CA -0.355 54.550 54.840 0.109 0.000 0.910 407 L CB 1.431 43.635 42.059 0.243 0.000 1.516 407 L HN 0.790 nan 8.230 nan 0.000 0.429 408 D N -0.036 120.247 120.400 -0.195 0.000 2.310 408 D HA -0.045 4.596 4.640 0.001 0.000 0.212 408 D C 0.501 176.655 176.300 -0.243 0.000 0.965 408 D CA 0.728 54.474 54.000 -0.423 0.000 0.879 408 D CB -0.410 40.276 40.800 -0.189 0.000 0.921 408 D HN 0.391 nan 8.370 nan 0.000 0.510 409 I N -4.324 116.186 120.570 -0.100 0.000 2.918 409 I HA 0.356 4.526 4.170 0.001 0.000 0.316 409 I C -0.148 175.907 176.117 -0.104 0.000 1.001 409 I CA -1.059 60.180 61.300 -0.101 0.000 1.142 409 I CB 0.825 38.764 38.000 -0.101 0.000 1.356 409 I HN -0.319 nan 8.210 nan 0.000 0.524 410 N N 1.180 119.782 118.700 -0.163 0.000 2.725 410 N HA -0.238 4.503 4.740 0.001 0.000 0.249 410 N C -0.895 174.601 175.510 -0.023 0.000 1.103 410 N CA 1.427 54.376 53.050 -0.167 0.000 0.707 410 N CB -1.334 36.888 38.487 -0.443 0.000 1.043 410 N HN 0.883 nan 8.380 nan 0.000 0.553 411 Q N -1.896 117.889 119.800 -0.025 0.000 2.418 411 Q HA 0.735 5.076 4.340 0.001 0.000 0.282 411 Q C -3.029 172.957 176.000 -0.023 0.000 1.044 411 Q CA -1.400 54.419 55.803 0.027 0.000 0.813 411 Q CB 1.043 29.831 28.738 0.083 0.000 1.428 411 Q HN -0.117 nan 8.270 nan 0.000 0.402 412 P HA 0.159 nan 4.420 nan 0.000 0.269 412 P C -1.211 176.134 177.300 0.075 0.000 1.209 412 P CA -0.403 62.720 63.100 0.038 0.000 0.776 412 P CB 0.556 32.135 31.700 -0.202 0.000 0.876 413 L N 2.202 123.536 121.223 0.186 0.000 2.295 413 L HA 0.659 4.999 4.340 0.001 0.000 0.285 413 L C 0.509 177.479 176.870 0.166 0.000 1.035 413 L CA 0.169 55.093 54.840 0.139 0.000 0.806 413 L CB 1.185 43.330 42.059 0.143 0.000 1.214 413 L HN 0.632 nan 8.230 nan 0.000 0.426 414 G N 2.166 111.037 108.800 0.118 0.000 3.175 414 G HA2 0.816 4.777 3.960 0.001 0.000 0.153 414 G HA3 0.816 4.777 3.960 0.001 0.000 0.153 414 G C -0.541 174.419 174.900 0.101 0.000 1.216 414 G CA -0.393 44.787 45.100 0.134 0.000 0.943 414 G HN 1.122 nan 8.290 nan 0.000 0.611 415 G N -2.196 106.664 108.800 0.101 0.000 2.358 415 G HA2 0.504 4.464 3.960 0.001 0.000 0.301 415 G HA3 0.504 4.464 3.960 0.001 0.000 0.301 415 G C 0.040 174.995 174.900 0.092 0.000 1.539 415 G CA 0.903 46.053 45.100 0.083 0.000 0.893 415 G HN 1.496 nan 8.290 nan 0.000 0.636 416 S N -1.505 114.239 115.700 0.074 0.000 2.578 416 S HA 0.270 4.741 4.470 0.001 0.000 0.228 416 S C 0.729 175.368 174.600 0.066 0.000 1.022 416 S CA 0.661 58.904 58.200 0.072 0.000 0.967 416 S CB 0.623 63.856 63.200 0.054 0.000 0.914 416 S HN 0.745 nan 8.310 nan 0.000 0.515 417 T N 5.614 120.207 114.554 0.063 0.000 2.737 417 T HA 0.416 4.766 4.350 0.001 0.000 0.296 417 T C -2.698 172.052 174.700 0.084 0.000 0.922 417 T CA -0.837 61.300 62.100 0.062 0.000 1.079 417 T CB 0.812 69.712 68.868 0.053 0.000 0.892 417 T HN 0.240 nan 8.240 nan 0.000 0.514 418 P HA 0.206 nan 4.420 nan 0.000 0.271 418 P C -0.558 176.831 177.300 0.148 0.000 1.218 418 P CA -0.582 62.595 63.100 0.128 0.000 0.780 418 P CB 0.459 32.223 31.700 0.107 0.000 0.901 419 V N 3.444 123.485 119.914 0.211 0.000 2.470 419 V HA 0.073 4.193 4.120 0.001 0.000 0.276 419 V C 0.741 177.054 176.094 0.366 0.000 1.040 419 V CA 0.136 62.594 62.300 0.264 0.000 1.008 419 V CB -0.101 31.892 31.823 0.283 0.000 0.990 419 V HN 0.467 nan 8.190 nan 0.000 0.477 420 E N 3.371 123.714 120.200 0.239 0.000 2.197 420 E HA 0.492 4.842 4.350 0.001 0.000 0.281 420 E C 0.361 176.936 176.600 -0.042 0.000 0.995 420 E CA -0.081 56.394 56.400 0.125 0.000 0.808 420 E CB 2.166 31.890 29.700 0.040 0.000 1.093 420 E HN 0.786 nan 8.360 nan 0.000 0.394 421 G N 1.275 109.828 108.800 -0.412 0.000 2.502 421 G HA2 0.376 4.336 3.960 0.001 0.000 0.305 421 G HA3 0.376 4.336 3.960 0.001 0.000 0.305 421 G C -0.782 173.873 174.900 -0.408 0.000 1.190 421 G CA -0.601 43.853 45.100 -1.078 0.000 0.933 421 G HN 0.339 nan 8.290 nan 0.000 0.503 422 L N 1.017 122.093 121.223 -0.243 0.000 2.325 422 L HA 0.376 4.716 4.340 0.001 0.000 0.284 422 L C 0.683 177.508 176.870 -0.075 0.000 1.089 422 L CA -0.234 54.569 54.840 -0.062 0.000 0.836 422 L CB 0.234 42.319 42.059 0.044 0.000 1.184 422 L HN 0.383 nan 8.230 nan 0.000 0.444 423 T N 6.844 121.364 114.554 -0.056 0.000 2.888 423 T HA 0.199 4.549 4.350 0.001 0.000 0.301 423 T C 1.415 176.123 174.700 0.013 0.000 1.001 423 T CA 0.022 62.106 62.100 -0.027 0.000 1.147 423 T CB 0.582 69.437 68.868 -0.022 0.000 0.931 423 T HN 0.591 nan 8.240 nan 0.000 0.541 424 L N 1.914 123.176 121.223 0.064 0.000 2.537 424 L HA 0.405 4.745 4.340 0.001 0.000 0.224 424 L C -0.057 176.925 176.870 0.188 0.000 1.065 424 L CA 0.066 54.978 54.840 0.121 0.000 0.860 424 L CB 0.343 42.505 42.059 0.172 0.000 1.086 424 L HN 0.633 nan 8.230 nan 0.000 0.482 425 Y N 0.380 120.672 120.300 -0.015 0.000 2.521 425 Y HA 0.403 4.953 4.550 0.001 0.000 0.328 425 Y C -0.861 174.985 175.900 -0.090 0.000 1.151 425 Y CA -1.124 56.957 58.100 -0.032 0.000 1.054 425 Y CB 1.530 39.974 38.460 -0.026 0.000 1.338 425 Y HN -0.020 nan 8.280 nan 0.000 0.453 426 T N 1.328 115.403 114.554 -0.800 0.000 2.896 426 T HA 0.799 5.149 4.350 0.001 0.000 0.297 426 T C -0.995 173.303 174.700 -0.670 0.000 1.108 426 T CA -0.565 61.187 62.100 -0.579 0.000 1.004 426 T CB 1.988 70.674 68.868 -0.305 0.000 1.159 426 T HN 0.843 nan 8.240 nan 0.000 0.499 427 T N -0.660 113.733 114.554 -0.268 0.000 2.821 427 T HA 0.639 4.989 4.350 0.001 0.000 0.306 427 T C -0.052 174.652 174.700 0.008 0.000 1.313 427 T CA 0.068 62.097 62.100 -0.118 0.000 1.012 427 T CB 1.460 70.330 68.868 0.004 0.000 1.298 427 T HN 1.364 nan 8.240 nan 0.000 0.502 428 S N 1.233 116.948 115.700 0.025 0.000 2.893 428 S HA 0.255 4.725 4.470 0.001 0.000 0.258 428 S C 1.166 175.792 174.600 0.043 0.000 1.034 428 S CA -0.419 57.812 58.200 0.052 0.000 1.167 428 S CB 0.071 63.302 63.200 0.052 0.000 1.137 428 S HN 0.663 nan 8.310 nan 0.000 0.650 429 R N 0.918 121.441 120.500 0.038 0.000 2.206 429 R HA 0.252 4.593 4.340 0.001 0.000 0.198 429 R C -0.877 175.446 176.300 0.040 0.000 0.986 429 R CA 0.850 56.972 56.100 0.036 0.000 1.029 429 R CB 0.341 30.660 30.300 0.032 0.000 0.966 429 R HN 0.346 nan 8.270 nan 0.000 0.487 430 D N 0.249 120.678 120.400 0.049 0.000 2.470 430 D HA 0.108 4.748 4.640 0.001 0.000 0.233 430 D C -1.499 174.834 176.300 0.055 0.000 1.372 430 D CA -0.490 53.538 54.000 0.047 0.000 0.994 430 D CB 1.064 41.892 40.800 0.046 0.000 1.377 430 D HN 0.005 nan 8.370 nan 0.000 0.586 431 R N 3.606 124.134 120.500 0.046 0.000 2.538 431 R HA 0.174 4.515 4.340 0.001 0.000 0.282 431 R C -0.038 176.290 176.300 0.047 0.000 1.009 431 R CA -0.006 56.123 56.100 0.048 0.000 1.063 431 R CB 0.433 30.750 30.300 0.029 0.000 0.945 431 R HN 0.459 nan 8.270 nan 0.000 0.414 432 L N 4.335 125.592 121.223 0.058 0.000 2.380 432 L HA 0.169 4.509 4.340 0.001 0.000 0.273 432 L C 1.427 178.315 176.870 0.029 0.000 1.138 432 L CA -0.095 54.776 54.840 0.051 0.000 0.832 432 L CB 1.406 43.508 42.059 0.072 0.000 1.124 432 L HN 0.879 nan 8.230 nan 0.000 0.454 433 T N -3.324 111.242 114.554 0.020 0.000 2.969 433 T HA 0.189 4.539 4.350 0.001 0.000 0.258 433 T C 0.405 175.111 174.700 0.010 0.000 0.962 433 T CA 0.256 62.362 62.100 0.009 0.000 0.903 433 T CB 0.440 69.314 68.868 0.011 0.000 1.177 433 T HN 0.624 nan 8.240 nan 0.000 0.511 434 S N -0.172 115.533 115.700 0.009 0.000 2.615 434 S HA 0.792 5.262 4.470 0.001 0.000 0.269 434 S C -1.682 172.908 174.600 -0.017 0.000 1.161 434 S CA -0.523 57.678 58.200 0.003 0.000 0.817 434 S CB 2.036 65.242 63.200 0.010 0.000 1.131 434 S HN 0.831 nan 8.310 nan 0.000 0.467 435 V N -0.280 119.612 119.914 -0.038 0.000 3.000 435 V HA 0.888 5.009 4.120 0.001 0.000 0.300 435 V C -1.208 174.749 176.094 -0.228 0.000 1.251 435 V CA 0.219 62.474 62.300 -0.076 0.000 0.972 435 V CB 1.482 33.310 31.823 0.008 0.000 1.065 435 V HN 2.023 nan 8.190 nan 0.000 0.431 436 A N 3.945 126.530 122.820 -0.393 0.000 2.539 436 A HA 0.981 5.301 4.320 0.001 0.000 0.296 436 A C -0.788 176.529 177.584 -0.446 0.000 1.073 436 A CA -0.056 51.395 52.037 -0.976 0.000 0.700 436 A CB 2.232 20.651 19.000 -0.967 0.000 1.296 436 A HN 1.618 nan 8.150 nan 0.000 0.405 437 S N -0.164 115.293 115.700 -0.406 0.000 2.556 437 S HA 0.870 5.341 4.470 0.001 0.000 0.271 437 S C -1.150 173.670 174.600 0.367 0.000 1.135 437 S CA -0.303 57.888 58.200 -0.015 0.000 0.858 437 S CB 1.164 63.944 63.200 -0.700 0.000 1.114 437 S HN 1.644 nan 8.310 nan 0.000 0.468 438 Y N 0.000 120.372 120.300 0.119 0.000 2.744 438 Y HA 0.816 5.366 4.550 0.001 0.000 0.330 438 Y C -1.907 174.027 175.900 0.058 0.000 1.263 438 Y CA -1.451 56.660 58.100 0.018 0.000 1.065 438 Y CB 0.747 39.010 38.460 -0.329 0.000 1.306 438 Y HN 0.383 nan 8.280 nan 0.000 0.459 439 V N 1.911 121.687 119.914 -0.230 0.000 2.435 439 V HA 0.380 4.500 4.120 0.001 0.000 0.290 439 V C -1.455 174.326 176.094 -0.523 0.000 1.030 439 V CA -0.554 61.592 62.300 -0.257 0.000 0.881 439 V CB 1.250 33.006 31.823 -0.112 0.000 0.983 439 V HN 0.701 nan 8.190 nan 0.000 0.445 440 Y N 3.694 123.717 120.300 -0.462 0.000 2.421 440 Y HA 0.392 4.943 4.550 0.001 0.000 0.339 440 Y C 0.622 176.416 175.900 -0.177 0.000 0.996 440 Y CA -0.735 57.113 58.100 -0.420 0.000 1.046 440 Y CB 1.507 39.626 38.460 -0.569 0.000 1.226 440 Y HN 0.782 nan 8.280 nan 0.000 0.445 441 N N 3.789 122.232 118.700 -0.429 0.000 2.710 441 N HA -0.227 4.513 4.740 0.001 0.000 0.249 441 N C 0.787 176.190 175.510 -0.179 0.000 1.059 441 N CA 2.043 54.981 53.050 -0.187 0.000 0.720 441 N CB -0.970 37.569 38.487 0.086 0.000 0.983 441 N HN 1.360 nan 8.380 nan 0.000 0.544 442 G N -2.984 105.670 108.800 -0.243 0.000 2.176 442 G HA2 -0.348 3.613 3.960 0.001 0.000 0.253 442 G HA3 -0.348 3.613 3.960 0.001 0.000 0.253 442 G C -0.201 174.472 174.900 -0.379 0.000 0.979 442 G CA 0.483 45.390 45.100 -0.321 0.000 0.641 442 G HN 0.469 nan 8.290 nan 0.000 0.530 443 Y N 1.418 121.675 120.300 -0.071 0.000 2.330 443 Y HA 0.646 5.197 4.550 0.001 0.000 0.336 443 Y C 0.968 176.853 175.900 -0.025 0.000 1.036 443 Y CA -0.550 57.527 58.100 -0.039 0.000 1.125 443 Y CB 1.819 40.251 38.460 -0.048 0.000 1.194 443 Y HN 0.055 nan 8.280 nan 0.000 0.469 444 S N 2.536 118.342 115.700 0.177 0.000 2.498 444 S HA 0.268 4.738 4.470 0.001 0.000 0.281 444 S C -0.352 174.322 174.600 0.123 0.000 1.265 444 S CA -0.483 57.809 58.200 0.153 0.000 1.071 444 S CB -0.062 63.278 63.200 0.234 0.000 0.894 444 S HN 0.378 nan 8.310 nan 0.000 0.491 445 V N 5.578 125.552 119.914 0.101 0.000 2.417 445 V HA 0.435 4.555 4.120 0.001 0.000 0.291 445 V C -0.229 175.770 176.094 -0.157 0.000 1.024 445 V CA -0.631 61.676 62.300 0.011 0.000 0.861 445 V CB 1.661 33.580 31.823 0.161 0.000 0.985 445 V HN 0.612 nan 8.190 nan 0.000 0.436 446 V N 5.387 125.096 119.914 -0.342 0.000 2.409 446 V HA 0.519 4.640 4.120 0.001 0.000 0.291 446 V C -0.678 175.135 176.094 -0.468 0.000 1.020 446 V CA -0.549 61.550 62.300 -0.334 0.000 0.848 446 V CB 1.467 33.147 31.823 -0.238 0.000 0.990 446 V HN 0.666 nan 8.190 nan 0.000 0.430 447 F N 3.580 123.419 119.950 -0.185 0.000 2.415 447 F HA 0.637 5.165 4.527 0.001 0.000 0.348 447 F C 0.113 175.783 175.800 -0.218 0.000 1.119 447 F CA -0.788 57.082 58.000 -0.216 0.000 1.069 447 F CB 1.693 40.541 39.000 -0.254 0.000 1.124 447 F HN 0.174 nan 8.300 nan 0.000 0.472 448 V N 3.060 122.936 119.914 -0.063 0.000 2.407 448 V HA 0.569 4.690 4.120 0.001 0.000 0.291 448 V C 0.406 176.474 176.094 -0.045 0.000 1.018 448 V CA -0.945 61.316 62.300 -0.066 0.000 0.842 448 V CB 1.371 33.134 31.823 -0.100 0.000 0.996 448 V HN 0.917 nan 8.190 nan 0.000 0.426 449 G N 3.078 111.866 108.800 -0.019 0.000 2.503 449 G HA2 0.560 4.520 3.960 0.001 0.000 0.257 449 G HA3 0.560 4.520 3.960 0.001 0.000 0.257 449 G C 0.118 175.029 174.900 0.019 0.000 1.214 449 G CA 0.255 45.359 45.100 0.006 0.000 0.839 449 G HN 0.807 nan 8.290 nan 0.000 0.559 450 T N -2.086 112.488 114.554 0.034 0.000 2.926 450 T HA 0.430 4.780 4.350 0.001 0.000 0.289 450 T C 1.162 175.890 174.700 0.047 0.000 1.054 450 T CA -0.564 61.559 62.100 0.038 0.000 1.015 450 T CB 1.967 70.857 68.868 0.037 0.000 1.167 450 T HN 0.602 nan 8.240 nan 0.000 0.526 451 K N 0.167 120.587 120.400 0.034 0.000 2.442 451 K HA -0.010 4.310 4.320 0.001 0.000 0.198 451 K C 1.584 178.206 176.600 0.036 0.000 1.042 451 K CA 1.341 57.643 56.287 0.024 0.000 0.958 451 K CB -0.181 32.322 32.500 0.004 0.000 0.766 451 K HN 0.524 nan 8.250 nan 0.000 0.474 452 S N -0.385 115.343 115.700 0.047 0.000 2.597 452 S HA 0.268 4.738 4.470 0.001 0.000 0.224 452 S C 1.096 175.747 174.600 0.086 0.000 0.955 452 S CA -0.177 58.055 58.200 0.053 0.000 0.933 452 S CB 0.177 63.400 63.200 0.040 0.000 0.788 452 S HN 0.590 nan 8.310 nan 0.000 0.488 453 G N 0.532 109.407 108.800 0.124 0.000 2.160 453 G HA2 -0.239 3.722 3.960 0.001 0.000 0.244 453 G HA3 -0.239 3.722 3.960 0.001 0.000 0.244 453 G C -0.151 174.809 174.900 0.100 0.000 1.022 453 G CA 0.146 45.381 45.100 0.225 0.000 0.741 453 G HN 0.582 nan 8.290 nan 0.000 0.508 454 K N -1.120 119.309 120.400 0.048 0.000 2.139 454 K HA 0.846 5.166 4.320 0.001 0.000 0.243 454 K C -0.276 176.309 176.600 -0.025 0.000 0.983 454 K CA -0.889 55.395 56.287 -0.006 0.000 0.890 454 K CB 1.602 34.100 32.500 -0.003 0.000 1.090 454 K HN 0.209 nan 8.250 nan 0.000 0.445 455 L N 1.575 122.764 121.223 -0.056 0.000 2.372 455 L HA 0.385 4.725 4.340 0.001 0.000 0.273 455 L C -1.304 175.513 176.870 -0.090 0.000 0.989 455 L CA -0.208 54.595 54.840 -0.062 0.000 0.841 455 L CB 1.114 43.131 42.059 -0.070 0.000 1.225 455 L HN 0.426 nan 8.230 nan 0.000 0.414 456 K N 4.427 124.749 120.400 -0.130 0.000 2.174 456 K HA 0.450 4.770 4.320 0.001 0.000 0.275 456 K C -0.814 175.585 176.600 -0.336 0.000 1.015 456 K CA -0.530 55.612 56.287 -0.242 0.000 0.933 456 K CB 1.121 33.438 32.500 -0.305 0.000 1.025 456 K HN 0.431 nan 8.250 nan 0.000 0.463 457 K N 3.268 123.356 120.400 -0.520 0.000 2.394 457 K HA 0.404 4.724 4.320 0.001 0.000 0.260 457 K C -0.748 175.302 176.600 -0.917 0.000 0.967 457 K CA -0.375 55.430 56.287 -0.803 0.000 0.855 457 K CB 1.121 33.011 32.500 -1.015 0.000 1.101 457 K HN 0.382 nan 8.250 nan 0.000 0.433 458 I N 2.470 122.683 120.570 -0.596 0.000 2.406 458 I HA 0.321 4.492 4.170 0.001 0.000 0.290 458 I C -0.141 175.922 176.117 -0.091 0.000 0.999 458 I CA -0.760 60.333 61.300 -0.345 0.000 1.124 458 I CB 1.722 39.502 38.000 -0.368 0.000 1.289 458 I HN 0.370 nan 8.210 nan 0.000 0.441 459 R N 5.214 125.757 120.500 0.072 0.000 2.207 459 R HA 0.602 4.942 4.340 0.001 0.000 0.334 459 R C -0.324 176.023 176.300 0.078 0.000 1.013 459 R CA -0.510 55.636 56.100 0.077 0.000 0.858 459 R CB 1.163 31.456 30.300 -0.013 0.000 1.094 459 R HN 0.768 nan 8.270 nan 0.000 0.457 460 A N 4.474 127.369 122.820 0.124 0.000 2.805 460 A HA 0.088 4.408 4.320 0.001 0.000 0.301 460 A C 0.069 177.751 177.584 0.163 0.000 1.557 460 A CA -0.333 51.794 52.037 0.149 0.000 1.254 460 A CB -0.007 19.112 19.000 0.198 0.000 1.114 460 A HN 0.818 nan 8.150 nan 0.000 0.553 461 D N 1.521 122.005 120.400 0.139 0.000 2.305 461 D HA 0.286 4.927 4.640 0.001 0.000 0.206 461 D C 1.385 177.733 176.300 0.082 0.000 0.974 461 D CA 1.746 55.835 54.000 0.148 0.000 0.871 461 D CB 0.346 41.225 40.800 0.132 0.000 0.947 461 D HN 0.946 nan 8.370 nan 0.000 0.516 462 G N 0.378 109.203 108.800 0.042 0.000 2.587 462 G HA2 -0.190 3.771 3.960 0.001 0.000 0.212 462 G HA3 -0.190 3.771 3.960 0.001 0.000 0.212 462 G C -2.561 172.329 174.900 -0.016 0.000 1.327 462 G CA -0.902 44.185 45.100 -0.022 0.000 0.898 462 G HN 0.006 nan 8.290 nan 0.000 0.551 463 P HA 0.267 nan 4.420 nan 0.000 0.269 463 P C -1.514 175.727 177.300 -0.099 0.000 1.209 463 P CA -0.519 62.537 63.100 -0.074 0.000 0.776 463 P CB 0.406 32.062 31.700 -0.073 0.000 0.876 464 P HA -0.057 nan 4.420 nan 0.000 0.222 464 P C 1.063 178.235 177.300 -0.212 0.000 1.157 464 P CA 1.440 64.384 63.100 -0.260 0.000 0.816 464 P CB -0.044 31.418 31.700 -0.396 0.000 0.813 465 H N -0.965 118.109 119.070 0.006 0.000 2.495 465 H HA 0.085 4.641 4.556 0.001 0.000 0.287 465 H C 1.887 177.228 175.328 0.020 0.000 1.033 465 H CA 1.423 57.480 56.048 0.017 0.000 1.307 465 H CB -0.436 29.347 29.762 0.035 0.000 1.401 465 H HN 0.224 nan 8.280 nan 0.000 0.555 466 G N 0.307 109.168 108.800 0.102 0.000 4.148 466 G HA2 -0.284 3.676 3.960 0.001 0.000 0.221 466 G HA3 -0.284 3.676 3.960 0.001 0.000 0.221 466 G C 0.756 175.722 174.900 0.111 0.000 1.373 466 G CA 0.538 45.676 45.100 0.064 0.000 0.940 466 G HN 0.839 nan 8.290 nan 0.000 0.610 467 G N -1.268 107.628 108.800 0.159 0.000 2.563 467 G HA2 0.715 4.675 3.960 0.001 0.000 0.302 467 G HA3 0.715 4.675 3.960 0.001 0.000 0.302 467 G C -1.449 173.540 174.900 0.149 0.000 1.301 467 G CA 0.248 45.437 45.100 0.149 0.000 0.965 467 G HN 1.178 nan 8.290 nan 0.000 0.480 468 V N 1.072 121.032 119.914 0.077 0.000 2.483 468 V HA 0.372 4.492 4.120 0.001 0.000 0.297 468 V C 0.032 176.115 176.094 -0.019 0.000 1.027 468 V CA -0.780 61.535 62.300 0.024 0.000 0.855 468 V CB 1.543 33.359 31.823 -0.012 0.000 0.995 468 V HN 0.878 nan 8.190 nan 0.000 0.424 469 Q N 3.292 123.057 119.800 -0.060 0.000 2.286 469 Q HA 0.134 4.474 4.340 0.001 0.000 0.267 469 Q C 0.106 176.052 176.000 -0.090 0.000 1.028 469 Q CA -0.062 55.618 55.803 -0.206 0.000 0.901 469 Q CB 0.659 29.265 28.738 -0.219 0.000 1.183 469 Q HN 0.901 nan 8.270 nan 0.000 0.392 470 Y N 2.107 122.338 120.300 -0.115 0.000 2.481 470 Y HA 0.465 5.015 4.550 0.001 0.000 0.258 470 Y C -0.171 175.713 175.900 -0.028 0.000 1.103 470 Y CA -0.425 57.629 58.100 -0.078 0.000 1.287 470 Y CB 0.649 39.049 38.460 -0.100 0.000 1.108 470 Y HN 0.601 nan 8.280 nan 0.000 0.529 471 E N 0.696 120.696 120.200 -0.335 0.000 2.375 471 E HA 0.446 4.796 4.350 0.001 0.000 0.280 471 E C -1.962 174.501 176.600 -0.228 0.000 0.972 471 E CA -0.889 55.412 56.400 -0.165 0.000 0.782 471 E CB 2.143 31.827 29.700 -0.026 0.000 1.229 471 E HN 0.244 nan 8.360 nan 0.000 0.439 472 M N 4.168 123.701 119.600 -0.111 0.000 2.263 472 M HA 0.475 4.955 4.480 0.001 0.000 0.295 472 M C -2.001 174.268 176.300 -0.053 0.000 1.028 472 M CA -0.719 54.522 55.300 -0.099 0.000 0.921 472 M CB 1.799 34.355 32.600 -0.072 0.000 1.601 472 M HN 0.325 nan 8.290 nan 0.000 0.440 473 V N 2.868 122.752 119.914 -0.050 0.000 2.555 473 V HA 0.460 4.581 4.120 0.001 0.000 0.302 473 V C -0.172 175.900 176.094 -0.036 0.000 1.038 473 V CA -0.755 61.529 62.300 -0.026 0.000 0.887 473 V CB 2.149 33.972 31.823 0.001 0.000 0.991 473 V HN 0.917 nan 8.190 nan 0.000 0.434 474 S N 2.880 118.561 115.700 -0.033 0.000 2.455 474 S HA 0.236 4.707 4.470 0.001 0.000 0.278 474 S C 0.797 175.346 174.600 -0.085 0.000 1.216 474 S CA -0.454 57.718 58.200 -0.045 0.000 1.055 474 S CB 1.245 64.424 63.200 -0.034 0.000 0.939 474 S HN 0.518 nan 8.310 nan 0.000 0.494 475 V N 2.652 122.462 119.914 -0.173 0.000 2.627 475 V HA 0.209 4.329 4.120 0.001 0.000 0.239 475 V C -0.129 175.671 176.094 -0.490 0.000 1.077 475 V CA 0.846 62.903 62.300 -0.405 0.000 1.103 475 V CB -0.170 31.228 31.823 -0.708 0.000 0.802 475 V HN 0.704 nan 8.190 nan 0.000 0.482 476 F N 1.017 120.978 119.950 0.017 0.000 2.308 476 F HA 0.494 5.022 4.527 0.001 0.000 0.370 476 F C 1.028 176.830 175.800 0.003 0.000 1.100 476 F CA -1.300 56.705 58.000 0.009 0.000 1.108 476 F CB 1.055 40.060 39.000 0.009 0.000 1.293 476 F HN -0.179 nan 8.300 nan 0.000 0.478 477 K N 1.417 121.912 120.400 0.159 0.000 2.077 477 K HA -0.242 4.078 4.320 0.001 0.000 0.213 477 K C 1.703 178.354 176.600 0.086 0.000 1.051 477 K CA 2.068 58.407 56.287 0.086 0.000 0.929 477 K CB -0.271 32.268 32.500 0.065 0.000 0.715 477 K HN 0.661 nan 8.250 nan 0.000 0.451 478 D N -1.027 119.436 120.400 0.104 0.000 2.378 478 D HA -0.039 4.601 4.640 0.001 0.000 0.222 478 D C 0.924 177.258 176.300 0.058 0.000 0.980 478 D CA 1.030 55.067 54.000 0.063 0.000 0.907 478 D CB -0.482 40.343 40.800 0.041 0.000 0.899 478 D HN 0.278 nan 8.370 nan 0.000 0.527 479 G N -0.519 108.336 108.800 0.091 0.000 2.198 479 G HA2 -0.277 3.684 3.960 0.001 0.000 0.260 479 G HA3 -0.277 3.684 3.960 0.001 0.000 0.260 479 G C 0.143 175.081 174.900 0.063 0.000 1.025 479 G CA 0.400 45.547 45.100 0.078 0.000 0.769 479 G HN 0.468 nan 8.290 nan 0.000 0.507 480 S N 0.855 116.591 115.700 0.061 0.000 2.610 480 S HA 0.581 5.052 4.470 0.001 0.000 0.273 480 S C -1.866 172.747 174.600 0.022 0.000 1.274 480 S CA -0.948 57.249 58.200 -0.004 0.000 1.023 480 S CB 1.462 64.605 63.200 -0.094 0.000 0.962 480 S HN 0.222 nan 8.310 nan 0.000 0.523 481 P HA 0.149 nan 4.420 nan 0.000 0.268 481 P C -0.602 176.717 177.300 0.033 0.000 1.205 481 P CA -0.005 63.106 63.100 0.018 0.000 0.771 481 P CB 0.199 31.889 31.700 -0.017 0.000 0.858 482 I N 3.099 123.734 120.570 0.109 0.000 2.496 482 I HA 0.083 4.254 4.170 0.001 0.000 0.285 482 I C 0.846 177.003 176.117 0.067 0.000 1.080 482 I CA -0.272 61.120 61.300 0.153 0.000 1.404 482 I CB 0.157 38.275 38.000 0.197 0.000 1.403 482 I HN 0.136 nan 8.210 nan 0.000 0.539 483 L N 6.362 127.618 121.223 0.055 0.000 2.456 483 L HA 0.313 4.653 4.340 0.001 0.000 0.257 483 L C 1.634 178.537 176.870 0.056 0.000 1.162 483 L CA -0.538 54.322 54.840 0.035 0.000 0.808 483 L CB 0.425 42.495 42.059 0.020 0.000 1.136 483 L HN 0.602 nan 8.230 nan 0.000 0.466 484 R N -0.100 120.441 120.500 0.068 0.000 2.091 484 R HA -0.099 4.241 4.340 0.001 0.000 0.238 484 R C -0.230 176.147 176.300 0.128 0.000 1.136 484 R CA 0.965 57.123 56.100 0.097 0.000 0.959 484 R CB -0.195 30.191 30.300 0.143 0.000 0.856 484 R HN 0.593 nan 8.270 nan 0.000 0.437 485 D N 1.166 121.665 120.400 0.164 0.000 2.342 485 D HA 0.110 4.751 4.640 0.001 0.000 0.260 485 D C -0.222 176.148 176.300 0.117 0.000 1.278 485 D CA 0.856 54.978 54.000 0.203 0.000 0.910 485 D CB 0.463 41.415 40.800 0.252 0.000 1.079 485 D HN 0.060 nan 8.370 nan 0.000 0.496 486 M N 1.585 121.231 119.600 0.077 0.000 2.393 486 M HA 0.695 5.176 4.480 0.001 0.000 0.316 486 M C -0.551 175.721 176.300 -0.047 0.000 1.087 486 M CA -0.916 54.354 55.300 -0.050 0.000 0.937 486 M CB 2.416 34.896 32.600 -0.200 0.000 1.668 486 M HN 0.248 nan 8.290 nan 0.000 0.438 487 A N 2.313 125.094 122.820 -0.065 0.000 2.515 487 A HA 0.869 5.190 4.320 0.001 0.000 0.298 487 A C -1.433 176.106 177.584 -0.075 0.000 1.059 487 A CA -0.621 51.437 52.037 0.034 0.000 0.698 487 A CB 1.074 20.201 19.000 0.212 0.000 1.289 487 A HN 0.685 nan 8.150 nan 0.000 0.404 488 F N 1.630 121.637 119.950 0.095 0.000 2.410 488 F HA 0.406 4.934 4.527 0.001 0.000 0.334 488 F C 1.628 177.521 175.800 0.155 0.000 1.134 488 F CA 0.596 58.595 58.000 -0.001 0.000 1.227 488 F CB 1.162 40.138 39.000 -0.040 0.000 1.194 488 F HN 0.647 nan 8.300 nan 0.000 0.571 489 S N 2.956 118.830 115.700 0.290 0.000 2.600 489 S HA 0.176 4.646 4.470 0.001 0.000 0.265 489 S C 1.463 176.235 174.600 0.287 0.000 1.325 489 S CA -0.567 57.843 58.200 0.350 0.000 1.002 489 S CB 0.352 63.715 63.200 0.271 0.000 0.921 489 S HN 0.649 nan 8.310 nan 0.000 0.554 490 I N -0.542 120.178 120.570 0.251 0.000 2.335 490 I HA -0.214 3.956 4.170 0.001 0.000 0.251 490 I C 1.451 177.664 176.117 0.161 0.000 1.129 490 I CA 1.894 63.312 61.300 0.197 0.000 1.402 490 I CB -1.119 36.986 38.000 0.175 0.000 1.069 490 I HN 0.708 nan 8.210 nan 0.000 0.424 491 N N 1.021 119.816 118.700 0.158 0.000 2.398 491 N HA -0.115 4.626 4.740 0.001 0.000 0.188 491 N C 0.583 176.168 175.510 0.127 0.000 1.122 491 N CA 0.221 53.347 53.050 0.127 0.000 0.866 491 N CB -0.354 38.201 38.487 0.113 0.000 0.970 491 N HN 0.473 nan 8.380 nan 0.000 0.462 492 Q N -0.948 118.937 119.800 0.142 0.000 2.452 492 Q HA -0.180 4.161 4.340 0.001 0.000 0.248 492 Q C 0.644 176.679 176.000 0.059 0.000 0.874 492 Q CA 0.768 56.641 55.803 0.116 0.000 1.208 492 Q CB -2.263 26.593 28.738 0.197 0.000 1.569 492 Q HN 0.526 nan 8.270 nan 0.000 0.579 493 L N -1.307 119.894 121.223 -0.036 0.000 2.341 493 L HA 0.027 4.367 4.340 0.001 0.000 0.214 493 L C 0.423 176.905 176.870 -0.647 0.000 1.115 493 L CA 1.077 55.710 54.840 -0.344 0.000 0.820 493 L CB 0.049 41.824 42.059 -0.473 0.000 0.944 493 L HN 0.129 nan 8.230 nan 0.000 0.452 494 Y N -1.281 118.895 120.300 -0.206 0.000 2.581 494 Y HA 0.528 5.079 4.550 0.001 0.000 0.345 494 Y C -0.650 174.943 175.900 -0.511 0.000 1.036 494 Y CA -1.096 56.755 58.100 -0.416 0.000 1.042 494 Y CB 2.018 40.152 38.460 -0.543 0.000 1.289 494 Y HN -0.310 nan 8.280 nan 0.000 0.471 495 L N 2.063 122.967 121.223 -0.532 0.000 2.325 495 L HA 0.562 4.902 4.340 0.001 0.000 0.281 495 L C -1.720 174.804 176.870 -0.576 0.000 1.004 495 L CA -0.741 53.667 54.840 -0.721 0.000 0.823 495 L CB 0.517 41.952 42.059 -1.040 0.000 1.236 495 L HN 0.475 nan 8.230 nan 0.000 0.415 496 Y N 4.319 124.455 120.300 -0.273 0.000 2.359 496 Y HA 0.525 5.076 4.550 0.001 0.000 0.334 496 Y C 0.168 175.962 175.900 -0.175 0.000 1.058 496 Y CA -0.103 57.886 58.100 -0.184 0.000 1.244 496 Y CB 1.175 39.560 38.460 -0.125 0.000 1.187 496 Y HN 0.330 nan 8.280 nan 0.000 0.510 497 V N 5.754 125.684 119.914 0.027 0.000 2.876 497 V HA 0.590 4.710 4.120 0.001 0.000 0.312 497 V C -0.371 175.853 176.094 0.217 0.000 1.085 497 V CA -1.006 61.321 62.300 0.046 0.000 0.945 497 V CB 2.091 33.875 31.823 -0.066 0.000 1.017 497 V HN 0.811 nan 8.190 nan 0.000 0.428 498 M N 3.161 122.909 119.600 0.246 0.000 2.531 498 M HA 0.820 5.300 4.480 0.001 0.000 0.286 498 M C -0.658 175.651 176.300 0.014 0.000 1.232 498 M CA -0.329 55.089 55.300 0.197 0.000 0.877 498 M CB 2.419 35.013 32.600 -0.011 0.000 1.726 498 M HN 0.620 nan 8.290 nan 0.000 0.463 499 S N 0.737 116.169 115.700 -0.446 0.000 2.768 499 S HA 0.449 4.919 4.470 0.001 0.000 0.300 499 S C 0.425 174.942 174.600 -0.138 0.000 1.122 499 S CA -0.500 57.381 58.200 -0.531 0.000 0.995 499 S CB 1.486 63.974 63.200 -1.188 0.000 1.195 499 S HN 0.877 nan 8.310 nan 0.000 0.547 500 E N 0.018 120.140 120.200 -0.131 0.000 2.265 500 E HA -0.049 4.301 4.350 0.001 0.000 0.196 500 E C 1.543 178.086 176.600 -0.096 0.000 0.996 500 E CA 0.853 57.224 56.400 -0.049 0.000 0.832 500 E CB -0.044 29.606 29.700 -0.084 0.000 0.756 500 E HN 0.487 nan 8.360 nan 0.000 0.491 501 R N -0.810 119.618 120.500 -0.120 0.000 2.509 501 R HA 0.227 4.568 4.340 0.001 0.000 0.297 501 R C 0.069 176.373 176.300 0.006 0.000 0.951 501 R CA 0.039 56.028 56.100 -0.184 0.000 1.103 501 R CB 0.949 31.157 30.300 -0.153 0.000 1.283 501 R HN -0.044 nan 8.270 nan 0.000 0.534 502 Q N 0.206 120.093 119.800 0.145 0.000 2.340 502 Q HA 0.401 4.741 4.340 0.001 0.000 0.276 502 Q C -1.598 174.452 176.000 0.084 0.000 1.048 502 Q CA -0.705 55.171 55.803 0.122 0.000 0.832 502 Q CB 3.570 32.274 28.738 -0.057 0.000 1.373 502 Q HN -0.102 nan 8.270 nan 0.000 0.409 503 V N 1.641 121.553 119.914 -0.002 0.000 2.435 503 V HA 0.596 4.717 4.120 0.001 0.000 0.290 503 V C -0.452 175.723 176.094 0.135 0.000 1.030 503 V CA -0.335 61.957 62.300 -0.013 0.000 0.881 503 V CB 1.789 33.492 31.823 -0.200 0.000 0.983 503 V HN 0.774 nan 8.190 nan 0.000 0.445 504 T N 4.623 119.291 114.554 0.190 0.000 2.861 504 T HA 0.419 4.769 4.350 0.001 0.000 0.287 504 T C -0.273 174.439 174.700 0.020 0.000 1.003 504 T CA -0.601 61.565 62.100 0.109 0.000 0.977 504 T CB 1.532 70.432 68.868 0.053 0.000 0.996 504 T HN 0.643 nan 8.240 nan 0.000 0.448 505 R N 3.075 123.549 120.500 -0.042 0.000 2.235 505 R HA 0.484 4.825 4.340 0.001 0.000 0.338 505 R C -1.031 175.049 176.300 -0.367 0.000 1.087 505 R CA -0.278 55.652 56.100 -0.284 0.000 0.948 505 R CB -0.030 30.043 30.300 -0.378 0.000 1.099 505 R HN 0.401 nan 8.270 nan 0.000 0.483 506 V N 7.684 127.340 119.914 -0.430 0.000 2.383 506 V HA 0.302 4.422 4.120 0.001 0.000 0.275 506 V C -1.977 173.851 176.094 -0.445 0.000 1.036 506 V CA -2.232 59.704 62.300 -0.607 0.000 0.889 506 V CB 1.402 32.929 31.823 -0.494 0.000 0.985 506 V HN 0.764 nan 8.190 nan 0.000 0.459 507 P HA 0.036 nan 4.420 nan 0.000 0.268 507 P C 1.014 178.076 177.300 -0.396 0.000 1.205 507 P CA 0.003 62.869 63.100 -0.390 0.000 0.771 507 P CB 0.706 32.205 31.700 -0.336 0.000 0.858 508 V N -0.159 119.500 119.914 -0.425 0.000 2.913 508 V HA -0.096 4.024 4.120 0.001 0.000 0.260 508 V C 0.495 176.408 176.094 -0.301 0.000 1.098 508 V CA 1.466 63.577 62.300 -0.314 0.000 1.121 508 V CB -1.534 30.131 31.823 -0.264 0.000 0.714 508 V HN 0.631 nan 8.190 nan 0.000 0.487 509 E N 0.221 120.196 120.200 -0.375 0.000 2.383 509 E HA 0.655 5.006 4.350 0.001 0.000 0.275 509 E C -0.643 175.875 176.600 -0.138 0.000 0.918 509 E CA -0.167 56.084 56.400 -0.249 0.000 0.764 509 E CB 1.526 31.003 29.700 -0.373 0.000 1.252 509 E HN 0.261 nan 8.360 nan 0.000 0.449 510 S N -0.021 115.652 115.700 -0.045 0.000 2.128 510 S HA 0.237 4.707 4.470 0.001 0.000 0.157 510 S C 0.257 174.834 174.600 -0.038 0.000 1.650 510 S CA -0.744 57.434 58.200 -0.038 0.000 1.269 510 S CB -0.687 62.504 63.200 -0.016 0.000 1.227 510 S HN 0.618 nan 8.310 nan 0.000 0.405 511 c N 1.790 120.414 118.600 0.039 0.000 2.410 511 c HA -0.087 4.484 4.570 0.001 0.000 0.281 511 c C 2.389 176.540 174.090 0.102 0.000 1.318 511 c CA 1.191 57.614 56.329 0.158 0.000 1.776 511 c CB -1.145 41.491 42.510 0.211 0.000 1.942 511 c HN 0.834 nan 8.230 nan 0.000 0.508 512 E N 1.580 121.798 120.200 0.030 0.000 2.267 512 E HA -0.262 4.088 4.350 0.001 0.000 0.197 512 E C 2.075 178.661 176.600 -0.024 0.000 0.998 512 E CA 1.306 57.720 56.400 0.023 0.000 0.830 512 E CB -0.695 29.008 29.700 0.005 0.000 0.751 512 E HN 0.860 nan 8.360 nan 0.000 0.491 513 Q N 0.091 119.786 119.800 -0.175 0.000 2.226 513 Q HA -0.168 4.172 4.340 0.001 0.000 0.204 513 Q C -0.052 175.802 176.000 -0.244 0.000 0.975 513 Q CA 0.887 56.525 55.803 -0.275 0.000 0.866 513 Q CB -0.423 28.052 28.738 -0.439 0.000 0.915 513 Q HN 0.333 nan 8.270 nan 0.000 0.440 514 Y N 2.091 122.454 120.300 0.104 0.000 2.393 514 Y HA 0.174 4.724 4.550 0.001 0.000 0.338 514 Y C 1.022 177.041 175.900 0.199 0.000 1.029 514 Y CA 0.072 58.242 58.100 0.116 0.000 1.239 514 Y CB 1.303 39.828 38.460 0.107 0.000 1.170 514 Y HN 0.119 nan 8.280 nan 0.000 0.515 515 T N -2.427 112.297 114.554 0.284 0.000 3.085 515 T HA 0.204 4.554 4.350 0.001 0.000 0.264 515 T C 0.302 175.138 174.700 0.227 0.000 1.019 515 T CA 0.042 62.312 62.100 0.285 0.000 0.910 515 T CB -0.337 68.632 68.868 0.167 0.000 1.059 515 T HN 0.606 nan 8.240 nan 0.000 0.542 516 T N -2.601 111.926 114.554 -0.044 0.000 2.896 516 T HA 0.429 4.779 4.350 0.001 0.000 0.297 516 T C 1.119 175.132 174.700 -1.146 0.000 1.108 516 T CA -0.522 61.257 62.100 -0.536 0.000 1.004 516 T CB 1.261 69.941 68.868 -0.314 0.000 1.159 516 T HN 0.012 nan 8.240 nan 0.000 0.499 517 c N 1.453 118.940 118.600 -1.856 0.000 2.398 517 c HA 0.071 4.642 4.570 0.001 0.000 0.276 517 c C 3.046 176.740 174.090 -0.660 0.000 1.222 517 c CA 1.996 57.361 56.329 -1.608 0.000 1.746 517 c CB -1.789 39.895 42.510 -1.376 0.000 2.039 517 c HN 1.073 nan 8.230 nan 0.000 0.470 518 G N -0.892 107.609 108.800 -0.499 0.000 2.440 518 G HA2 -0.260 3.700 3.960 0.001 0.000 0.218 518 G HA3 -0.260 3.700 3.960 0.001 0.000 0.218 518 G C 1.646 176.398 174.900 -0.245 0.000 1.154 518 G CA 1.049 45.970 45.100 -0.298 0.000 0.767 518 G HN 0.766 nan 8.290 nan 0.000 0.552 519 E N -0.540 119.522 120.200 -0.230 0.000 2.072 519 E HA -0.139 4.211 4.350 0.001 0.000 0.190 519 E C 2.484 178.921 176.600 -0.272 0.000 0.982 519 E CA 0.964 57.262 56.400 -0.171 0.000 0.803 519 E CB -0.323 29.353 29.700 -0.041 0.000 0.755 519 E HN 0.355 nan 8.360 nan 0.000 0.453 520 c N 0.794 119.281 118.600 -0.188 0.000 2.393 520 c HA -0.129 4.442 4.570 0.001 0.000 0.276 520 c C 2.368 176.318 174.090 -0.233 0.000 1.215 520 c CA 0.673 56.921 56.329 -0.135 0.000 1.743 520 c CB -1.014 41.600 42.510 0.172 0.000 2.044 520 c HN 0.472 nan 8.230 nan 0.000 0.464 521 L N 0.738 121.841 121.223 -0.200 0.000 2.554 521 L HA 0.091 4.431 4.340 0.001 0.000 0.226 521 L C 2.216 178.970 176.870 -0.194 0.000 1.137 521 L CA 1.278 56.012 54.840 -0.177 0.000 0.863 521 L CB -0.975 40.992 42.059 -0.153 0.000 0.985 521 L HN 0.394 nan 8.230 nan 0.000 0.451 522 S N -0.957 114.606 115.700 -0.228 0.000 2.557 522 S HA -0.001 4.470 4.470 0.001 0.000 0.223 522 S C 1.866 176.318 174.600 -0.247 0.000 0.969 522 S CA 0.468 58.547 58.200 -0.201 0.000 0.927 522 S CB 0.353 63.455 63.200 -0.164 0.000 0.806 522 S HN 0.535 nan 8.310 nan 0.000 0.489 523 S N 1.032 116.507 115.700 -0.375 0.000 2.428 523 S HA 0.147 4.618 4.470 0.001 0.000 0.230 523 S C 1.799 176.233 174.600 -0.276 0.000 1.014 523 S CA 0.960 58.873 58.200 -0.479 0.000 0.957 523 S CB -0.523 62.070 63.200 -1.013 0.000 0.784 523 S HN 0.740 nan 8.310 nan 0.000 0.499 524 G N 1.117 109.742 108.800 -0.293 0.000 2.179 524 G HA2 -0.252 3.709 3.960 0.001 0.000 0.260 524 G HA3 -0.252 3.709 3.960 0.001 0.000 0.260 524 G C -0.234 174.267 174.900 -0.664 0.000 0.977 524 G CA 0.247 45.151 45.100 -0.327 0.000 0.641 524 G HN 0.678 nan 8.290 nan 0.000 0.533 525 D N 0.695 120.688 120.400 -0.679 0.000 2.316 525 D HA 0.471 5.111 4.640 0.001 0.000 0.245 525 D C -0.691 175.283 176.300 -0.544 0.000 1.171 525 D CA -2.107 51.314 54.000 -0.965 0.000 0.856 525 D CB 1.403 42.007 40.800 -0.326 0.000 1.090 525 D HN 0.113 nan 8.370 nan 0.000 0.476 526 P HA -0.045 nan 4.420 nan 0.000 0.226 526 P C 0.468 177.703 177.300 -0.108 0.000 1.153 526 P CA 0.951 63.862 63.100 -0.315 0.000 0.777 526 P CB 0.192 31.733 31.700 -0.265 0.000 0.794 527 H N -2.023 116.956 119.070 -0.152 0.000 2.462 527 H HA 0.028 4.584 4.556 0.001 0.000 0.292 527 H C 0.415 175.802 175.328 0.098 0.000 1.049 527 H CA 0.253 56.178 56.048 -0.206 0.000 1.334 527 H CB -0.606 28.938 29.762 -0.363 0.000 1.404 527 H HN 0.131 nan 8.280 nan 0.000 0.544 528 c N 1.676 120.387 118.600 0.185 0.000 2.369 528 c HA 0.718 5.288 4.570 0.001 0.000 0.358 528 c C 1.220 175.420 174.090 0.183 0.000 1.274 528 c CA -0.439 56.019 56.329 0.216 0.000 1.935 528 c CB 0.417 43.029 42.510 0.169 0.000 2.431 528 c HN 0.617 nan 8.230 nan 0.000 0.545 529 G N 1.367 110.290 108.800 0.206 0.000 2.708 529 G HA2 0.604 4.565 3.960 0.001 0.000 0.289 529 G HA3 0.604 4.565 3.960 0.001 0.000 0.289 529 G C -1.876 172.816 174.900 -0.347 0.000 1.416 529 G CA -0.366 44.531 45.100 -0.339 0.000 0.829 529 G HN 0.812 nan 8.290 nan 0.000 0.480 530 W N 1.041 121.878 121.300 -0.772 0.000 2.329 530 W HA 0.448 5.108 4.660 0.001 0.000 0.312 530 W C -0.757 175.594 176.519 -0.281 0.000 1.054 530 W CA -1.134 55.998 57.345 -0.354 0.000 1.245 530 W CB 1.460 30.775 29.460 -0.242 0.000 1.255 530 W HN 0.482 nan 8.180 nan 0.000 0.436 531 c N 7.146 125.409 118.600 -0.563 0.000 2.218 531 c HA 0.370 4.940 4.570 0.001 0.000 0.353 531 c C 1.595 175.301 174.090 -0.640 0.000 1.070 531 c CA 0.474 56.578 56.329 -0.376 0.000 1.497 531 c CB -1.270 41.109 42.510 -0.219 0.000 1.951 531 c HN 0.786 nan 8.230 nan 0.000 0.493 532 A N 4.248 126.835 122.820 -0.388 0.000 1.883 532 A HA -0.118 4.202 4.320 0.001 0.000 0.217 532 A C 1.861 179.368 177.584 -0.128 0.000 1.186 532 A CA 1.486 53.417 52.037 -0.177 0.000 0.624 532 A CB -0.406 18.630 19.000 0.060 0.000 0.822 532 A HN 0.757 nan 8.150 nan 0.000 0.444 533 L N -1.048 120.074 121.223 -0.169 0.000 2.376 533 L HA -0.052 4.289 4.340 0.001 0.000 0.219 533 L C 1.544 178.444 176.870 0.049 0.000 1.133 533 L CA 1.258 56.049 54.840 -0.081 0.000 0.816 533 L CB -0.379 41.607 42.059 -0.121 0.000 0.933 533 L HN 0.572 nan 8.230 nan 0.000 0.449 534 H N -2.314 116.650 119.070 -0.177 0.000 2.542 534 H HA 0.156 4.712 4.556 0.001 0.000 0.283 534 H C 0.352 175.538 175.328 -0.237 0.000 1.059 534 H CA -0.279 55.666 56.048 -0.173 0.000 1.162 534 H CB 0.243 29.908 29.762 -0.161 0.000 1.539 534 H HN 0.156 nan 8.280 nan 0.000 0.543 535 N N 1.700 120.287 118.700 -0.190 0.000 2.714 535 N HA -0.221 4.519 4.740 0.001 0.000 0.252 535 N C -0.859 174.358 175.510 -0.489 0.000 1.014 535 N CA 0.661 53.596 53.050 -0.191 0.000 0.735 535 N CB -0.736 37.789 38.487 0.065 0.000 0.924 535 N HN 0.522 nan 8.380 nan 0.000 0.540 536 M N 0.339 119.300 119.600 -1.065 0.000 2.371 536 M HA 0.348 4.828 4.480 0.001 0.000 0.287 536 M C -1.137 174.688 176.300 -0.792 0.000 1.149 536 M CA -0.851 54.041 55.300 -0.680 0.000 0.929 536 M CB 1.555 33.993 32.600 -0.270 0.000 1.683 536 M HN 0.260 nan 8.290 nan 0.000 0.470 537 c N 4.011 122.500 118.600 -0.185 0.000 2.347 537 c HA 0.901 5.471 4.570 0.001 0.000 0.353 537 c C -0.029 174.142 174.090 0.135 0.000 1.273 537 c CA 0.358 56.789 56.329 0.169 0.000 1.861 537 c CB -0.287 42.502 42.510 0.465 0.000 2.420 537 c HN 0.900 nan 8.230 nan 0.000 0.542 538 S N 5.459 121.280 115.700 0.201 0.000 2.611 538 S HA 0.585 5.055 4.470 0.001 0.000 0.268 538 S C -1.107 173.696 174.600 0.338 0.000 1.156 538 S CA -0.994 57.332 58.200 0.209 0.000 0.817 538 S CB 0.721 64.001 63.200 0.134 0.000 1.122 538 S HN 0.891 nan 8.310 nan 0.000 0.466 539 R N 0.552 121.177 120.500 0.207 0.000 2.734 539 R HA 0.268 4.608 4.340 0.001 0.000 0.266 539 R C 1.743 178.026 176.300 -0.029 0.000 1.044 539 R CA -0.152 56.058 56.100 0.183 0.000 1.128 539 R CB 0.225 30.593 30.300 0.113 0.000 1.010 539 R HN 0.772 nan 8.270 nan 0.000 0.461 540 R N 1.558 121.879 120.500 -0.300 0.000 2.094 540 R HA -0.209 4.131 4.340 0.001 0.000 0.239 540 R C 1.088 177.132 176.300 -0.426 0.000 1.137 540 R CA 2.474 58.028 56.100 -0.909 0.000 0.943 540 R CB -0.223 29.702 30.300 -0.625 0.000 0.850 540 R HN 0.800 nan 8.270 nan 0.000 0.433 541 D N -0.432 119.873 120.400 -0.158 0.000 2.371 541 D HA -0.103 4.537 4.640 0.001 0.000 0.221 541 D C 0.807 177.087 176.300 -0.033 0.000 0.986 541 D CA 0.850 54.814 54.000 -0.060 0.000 0.899 541 D CB 0.037 40.839 40.800 0.003 0.000 0.902 541 D HN 0.229 nan 8.370 nan 0.000 0.530 542 K N -0.627 119.747 120.400 -0.044 0.000 2.358 542 K HA 0.119 4.440 4.320 0.001 0.000 0.197 542 K C -0.184 176.408 176.600 -0.013 0.000 1.025 542 K CA -0.228 56.054 56.287 -0.009 0.000 1.104 542 K CB 0.495 33.000 32.500 0.008 0.000 0.855 542 K HN 0.168 nan 8.250 nan 0.000 0.531 543 c N 2.966 121.523 118.600 -0.072 0.000 2.265 543 c HA 0.181 4.751 4.570 0.001 0.000 0.332 543 c C 0.512 174.519 174.090 -0.138 0.000 1.248 543 c CA -0.628 55.652 56.329 -0.081 0.000 1.727 543 c CB -0.354 42.126 42.510 -0.050 0.000 2.348 543 c HN 0.441 nan 8.230 nan 0.000 0.519 544 Q N 4.789 124.525 119.800 -0.107 0.000 2.263 544 Q HA 0.066 4.407 4.340 0.001 0.000 0.289 544 Q C 0.483 176.244 176.000 -0.399 0.000 1.061 544 Q CA 0.829 56.547 55.803 -0.141 0.000 0.927 544 Q CB 0.346 29.114 28.738 0.050 0.000 1.154 544 Q HN 0.882 nan 8.270 nan 0.000 0.378 545 R N 1.802 121.889 120.500 -0.688 0.000 3.525 545 R HA -0.292 4.049 4.340 0.001 0.000 0.276 545 R C 0.758 176.366 176.300 -1.154 0.000 1.116 545 R CA 0.389 55.604 56.100 -1.475 0.000 0.745 545 R CB -2.351 27.418 30.300 -0.885 0.000 1.185 545 R HN 0.783 nan 8.270 nan 0.000 0.454 546 A N 0.527 122.936 122.820 -0.686 0.000 2.032 546 A HA -0.183 4.137 4.320 0.001 0.000 0.221 546 A C 1.734 179.192 177.584 -0.209 0.000 1.165 546 A CA 1.585 53.423 52.037 -0.332 0.000 0.645 546 A CB -0.718 18.114 19.000 -0.279 0.000 0.807 546 A HN 0.746 nan 8.150 nan 0.000 0.453 547 W N 0.138 121.416 121.300 -0.036 0.000 2.595 547 W HA 0.224 4.884 4.660 0.001 0.000 0.257 547 W C 0.429 176.948 176.519 0.001 0.000 1.267 547 W CA 0.384 57.718 57.345 -0.019 0.000 1.300 547 W CB -0.414 29.032 29.460 -0.024 0.000 1.120 547 W HN 0.225 nan 8.180 nan 0.000 0.618 548 E N 0.954 120.954 120.200 -0.335 0.000 2.343 548 E HA 0.397 4.747 4.350 0.001 0.000 0.269 548 E C 0.248 176.814 176.600 -0.056 0.000 1.047 548 E CA -0.450 55.874 56.400 -0.127 0.000 0.874 548 E CB 0.971 30.523 29.700 -0.245 0.000 1.033 548 E HN 0.103 nan 8.360 nan 0.000 0.409 549 A N 3.027 125.849 122.820 0.004 0.000 2.540 549 A HA -0.033 4.288 4.320 0.001 0.000 0.239 549 A C 0.344 177.924 177.584 -0.005 0.000 1.061 549 A CA 0.686 52.732 52.037 0.014 0.000 0.758 549 A CB -0.383 18.631 19.000 0.024 0.000 0.991 549 A HN 1.020 nan 8.150 nan 0.000 0.502 550 N N -0.453 118.254 118.700 0.011 0.000 2.900 550 N HA -0.233 4.507 4.740 0.001 0.000 0.240 550 N C 1.040 176.547 175.510 -0.005 0.000 0.953 550 N CA 1.245 54.300 53.050 0.008 0.000 0.950 550 N CB -0.587 37.903 38.487 0.005 0.000 1.102 550 N HN 0.698 nan 8.380 nan 0.000 0.593 551 R N -0.108 120.373 120.500 -0.032 0.000 2.090 551 R HA 0.119 4.460 4.340 0.001 0.000 0.228 551 R C 0.317 176.627 176.300 0.016 0.000 1.110 551 R CA 0.898 56.952 56.100 -0.077 0.000 0.973 551 R CB -0.358 29.828 30.300 -0.189 0.000 0.869 551 R HN 0.338 nan 8.270 nan 0.000 0.440 552 F N 0.752 120.648 119.950 -0.091 0.000 2.496 552 F HA 0.520 5.048 4.527 0.001 0.000 0.341 552 F C -0.786 175.028 175.800 0.024 0.000 1.134 552 F CA -1.354 56.619 58.000 -0.045 0.000 0.968 552 F CB 1.204 40.174 39.000 -0.051 0.000 1.205 552 F HN -0.069 nan 8.300 nan 0.000 0.436 553 A N 4.240 126.882 122.820 -0.298 0.000 2.354 553 A HA 0.618 4.938 4.320 0.001 0.000 0.281 553 A C 0.486 177.830 177.584 -0.399 0.000 1.174 553 A CA 0.240 52.155 52.037 -0.204 0.000 0.828 553 A CB 0.388 19.357 19.000 -0.052 0.000 1.099 553 A HN 1.148 nan 8.150 nan 0.000 0.516 554 A N 2.275 125.000 122.820 -0.158 0.000 2.390 554 A HA 0.530 4.850 4.320 0.001 0.000 0.232 554 A C 0.866 178.429 177.584 -0.035 0.000 1.233 554 A CA 0.709 52.709 52.037 -0.063 0.000 0.907 554 A CB -0.273 18.808 19.000 0.135 0.000 0.967 554 A HN 1.676 nan 8.150 nan 0.000 0.512 555 S N -1.760 113.905 115.700 -0.059 0.000 2.638 555 S HA 0.557 5.028 4.470 0.001 0.000 0.274 555 S C 0.584 175.138 174.600 -0.077 0.000 1.157 555 S CA -0.576 57.593 58.200 -0.051 0.000 0.826 555 S CB 0.395 63.580 63.200 -0.025 0.000 1.139 555 S HN -0.079 nan 8.310 nan 0.000 0.474 556 I N 1.635 122.158 120.570 -0.079 0.000 2.163 556 I HA -0.118 4.053 4.170 0.001 0.000 0.243 556 I C 2.507 178.573 176.117 -0.086 0.000 1.085 556 I CA 1.582 62.824 61.300 -0.097 0.000 1.347 556 I CB -1.558 36.388 38.000 -0.089 0.000 1.044 556 I HN 0.765 nan 8.210 nan 0.000 0.408 557 S N 0.114 115.778 115.700 -0.061 0.000 2.402 557 S HA -0.183 4.287 4.470 0.001 0.000 0.229 557 S C 1.815 176.388 174.600 -0.045 0.000 1.021 557 S CA 0.920 59.090 58.200 -0.049 0.000 0.974 557 S CB -0.180 63.000 63.200 -0.034 0.000 0.800 557 S HN 0.490 nan 8.310 nan 0.000 0.484 558 Q N -0.098 119.676 119.800 -0.043 0.000 2.291 558 Q HA -0.084 4.256 4.340 0.001 0.000 0.206 558 Q C 2.231 178.209 176.000 -0.037 0.000 0.976 558 Q CA 0.889 56.674 55.803 -0.031 0.000 0.875 558 Q CB -0.459 28.264 28.738 -0.025 0.000 0.927 558 Q HN 0.555 nan 8.270 nan 0.000 0.450 559 c N 0.314 118.869 118.600 -0.074 0.000 2.398 559 c HA -0.217 4.353 4.570 0.001 0.000 0.276 559 c C 2.607 176.657 174.090 -0.067 0.000 1.222 559 c CA 0.932 57.196 56.329 -0.107 0.000 1.746 559 c CB -0.802 41.592 42.510 -0.194 0.000 2.039 559 c HN 0.613 nan 8.230 nan 0.000 0.470 560 M N 1.541 121.106 119.600 -0.059 0.000 2.098 560 M HA -0.131 4.350 4.480 0.001 0.000 0.262 560 M C 2.473 178.762 176.300 -0.019 0.000 1.072 560 M CA 2.362 57.638 55.300 -0.040 0.000 1.133 560 M CB -0.284 32.291 32.600 -0.040 0.000 1.344 560 M HN 0.516 nan 8.290 nan 0.000 0.414 561 S N -0.347 115.344 115.700 -0.015 0.000 2.383 561 S HA -0.122 4.348 4.470 0.001 0.000 0.229 561 S C 1.871 176.474 174.600 0.006 0.000 1.030 561 S CA 1.698 59.896 58.200 -0.004 0.000 1.002 561 S CB -0.804 62.395 63.200 -0.003 0.000 0.829 561 S HN 0.530 nan 8.310 nan 0.000 0.467 562 S N 1.324 117.033 115.700 0.014 0.000 2.368 562 S HA 0.031 4.501 4.470 0.001 0.000 0.225 562 S C 1.259 175.882 174.600 0.039 0.000 1.030 562 S CA 0.719 58.940 58.200 0.035 0.000 0.999 562 S CB -0.258 62.985 63.200 0.072 0.000 0.844 562 S HN 0.520 nan 8.310 nan 0.000 0.459 563 R N 0.000 120.518 120.500 0.030 0.000 2.786 563 R HA 0.000 4.340 4.340 0.001 0.000 0.208 563 R CA 0.000 56.116 56.100 0.027 0.000 0.921 563 R CB 0.000 30.306 30.300 0.010 0.000 0.687 563 R HN 0.000 nan 8.270 nan 0.000 0.535