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 2bs3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTNESILESY SGVTPERKKS RMPAKLDWWQ SATGLFLGLF MIGHMFFVST DATA SEQUENCE ILLGDNVMLW VTKKFELDFI FEGGKPIVVS FLAAFVFAVF IAHAFLAMRK DATA SEQUENCE FPINYRQYLT FKTHKDLMRH GDTTLWWIQA MTGFAMFFLG SVHLYIMMTQ DATA SEQUENCE PQTIGPVSSS FRMVSEWMWP LYLVLLFAVQ LHGSVGLYRL AVKWGWFDGE DATA SEQUENCE TPDKTRANLK KLKTLMSAFL IVLGLLTFGA YVKKGLEQTD PNIDYKYFDY DATA SEQUENCE KRTHH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 T N -2.232 112.327 114.554 0.009 0.000 2.927 2 T HA 0.523 4.881 4.350 0.013 0.000 0.286 2 T C 0.386 175.085 174.700 -0.001 0.000 1.040 2 T CA -0.761 61.340 62.100 0.002 0.000 1.010 2 T CB 1.409 70.280 68.868 0.004 0.000 1.177 2 T HN 0.716 nan 8.240 nan 0.000 0.546 3 N N 1.088 119.784 118.700 -0.007 0.000 2.166 3 N HA -0.127 4.621 4.740 0.013 0.000 0.186 3 N C 1.830 177.337 175.510 -0.005 0.000 1.019 3 N CA 1.415 54.456 53.050 -0.015 0.000 0.856 3 N CB -0.150 38.327 38.487 -0.017 0.000 0.993 3 N HN 0.763 nan 8.380 nan 0.000 0.426 4 E N 0.880 121.082 120.200 0.005 0.000 2.106 4 E HA -0.108 4.250 4.350 0.013 0.000 0.192 4 E C 1.865 178.481 176.600 0.027 0.000 0.984 4 E CA 1.210 57.619 56.400 0.014 0.000 0.806 4 E CB -0.701 29.007 29.700 0.014 0.000 0.750 4 E HN 0.400 nan 8.360 nan 0.000 0.458 5 S N 1.006 116.724 115.700 0.029 0.000 2.406 5 S HA -0.033 4.445 4.470 0.013 0.000 0.228 5 S C 2.228 176.869 174.600 0.069 0.000 1.020 5 S CA 0.527 58.753 58.200 0.045 0.000 0.965 5 S CB -0.575 62.649 63.200 0.040 0.000 0.798 5 S HN 0.209 nan 8.310 nan 0.000 0.488 6 I N 1.353 121.954 120.570 0.051 0.000 2.233 6 I HA -0.102 4.076 4.170 0.013 0.000 0.243 6 I C 2.409 178.582 176.117 0.094 0.000 1.093 6 I CA 1.087 62.424 61.300 0.061 0.000 1.380 6 I CB -0.416 37.554 38.000 -0.051 0.000 1.067 6 I HN 0.269 nan 8.210 nan 0.000 0.413 7 L N 0.397 121.645 121.223 0.042 0.000 2.083 7 L HA -0.233 4.115 4.340 0.013 0.000 0.209 7 L C 2.587 179.514 176.870 0.096 0.000 1.083 7 L CA 1.478 56.351 54.840 0.055 0.000 0.752 7 L CB -0.571 41.503 42.059 0.025 0.000 0.899 7 L HN 0.333 nan 8.230 nan 0.000 0.433 8 E N -0.217 120.033 120.200 0.084 0.000 2.107 8 E HA -0.161 4.197 4.350 0.013 0.000 0.191 8 E C 2.243 178.898 176.600 0.091 0.000 0.982 8 E CA 1.167 57.612 56.400 0.075 0.000 0.809 8 E CB 0.187 29.921 29.700 0.056 0.000 0.756 8 E HN 0.353 nan 8.360 nan 0.000 0.459 9 S N -0.236 115.542 115.700 0.131 0.000 2.368 9 S HA -0.135 4.343 4.470 0.013 0.000 0.225 9 S C 1.563 176.206 174.600 0.072 0.000 1.030 9 S CA 1.035 59.301 58.200 0.111 0.000 0.999 9 S CB -0.278 63.023 63.200 0.167 0.000 0.844 9 S HN 0.374 nan 8.310 nan 0.000 0.459 10 Y N 1.568 121.873 120.300 0.008 0.000 2.420 10 Y HA 0.029 4.581 4.550 0.003 0.000 0.292 10 Y C 2.803 178.707 175.900 0.007 0.000 1.119 10 Y CA 0.772 58.876 58.100 0.007 0.000 1.229 10 Y CB -0.228 38.236 38.460 0.006 0.000 1.026 10 Y HN 0.372 nan 8.280 nan 0.000 0.554 11 S N -2.360 113.424 115.700 0.141 0.000 2.497 11 S HA 0.335 4.813 4.470 0.013 0.000 0.218 11 S C 1.890 176.516 174.600 0.044 0.000 1.023 11 S CA 0.487 58.736 58.200 0.080 0.000 0.913 11 S CB 0.272 63.515 63.200 0.072 0.000 0.800 11 S HN 0.487 nan 8.310 nan 0.000 0.505 12 G N 0.690 109.514 108.800 0.040 0.000 2.176 12 G HA2 -0.229 3.739 3.960 0.013 0.000 0.253 12 G HA3 -0.229 3.739 3.960 0.013 0.000 0.253 12 G C 0.186 175.102 174.900 0.027 0.000 0.979 12 G CA 0.452 45.566 45.100 0.023 0.000 0.641 12 G HN 1.660 nan 8.290 nan 0.000 0.530 13 V N -2.427 117.508 119.914 0.034 0.000 3.160 13 V HA 0.952 5.079 4.120 0.013 0.000 0.310 13 V C 0.580 176.694 176.094 0.034 0.000 1.181 13 V CA 0.072 62.391 62.300 0.031 0.000 1.047 13 V CB 1.276 33.114 31.823 0.026 0.000 1.068 13 V HN 1.229 nan 8.190 nan 0.000 0.441 14 T N -1.802 112.770 114.554 0.029 0.000 2.788 14 T HA 0.429 4.786 4.350 0.013 0.000 0.287 14 T C -1.790 172.925 174.700 0.025 0.000 1.007 14 T CA -1.093 61.024 62.100 0.028 0.000 1.005 14 T CB 0.785 69.668 68.868 0.025 0.000 1.012 14 T HN 0.601 nan 8.240 nan 0.000 0.530 15 P HA -0.038 nan 4.420 nan 0.000 0.221 15 P C 1.059 178.368 177.300 0.015 0.000 1.145 15 P CA 0.804 63.914 63.100 0.017 0.000 0.795 15 P CB 0.070 31.778 31.700 0.013 0.000 0.775 16 E N -1.372 118.837 120.200 0.015 0.000 2.465 16 E HA 0.062 4.420 4.350 0.013 0.000 0.191 16 E C 0.282 176.891 176.600 0.014 0.000 1.053 16 E CA -0.190 56.218 56.400 0.013 0.000 0.869 16 E CB -0.348 29.360 29.700 0.012 0.000 0.977 16 E HN 0.113 nan 8.360 nan 0.000 0.483 17 R N 1.322 121.832 120.500 0.017 0.000 3.332 17 R HA -0.168 4.180 4.340 0.013 0.000 0.263 17 R C -0.899 175.411 176.300 0.017 0.000 1.053 17 R CA 0.744 56.854 56.100 0.017 0.000 0.705 17 R CB -1.305 29.004 30.300 0.015 0.000 1.166 17 R HN 0.042 nan 8.270 nan 0.000 0.427 18 K N 0.769 121.180 120.400 0.019 0.000 2.395 18 K HA 0.409 4.737 4.320 0.013 0.000 0.247 18 K C -0.584 176.029 176.600 0.022 0.000 0.973 18 K CA -1.198 55.100 56.287 0.019 0.000 0.828 18 K CB 1.498 34.009 32.500 0.018 0.000 1.272 18 K HN 0.007 nan 8.250 nan 0.000 0.439 19 K N 1.030 121.443 120.400 0.022 0.000 2.326 19 K HA 0.081 4.409 4.320 0.013 0.000 0.275 19 K C 0.352 176.970 176.600 0.029 0.000 1.018 19 K CA -0.228 56.074 56.287 0.024 0.000 0.962 19 K CB 1.028 33.541 32.500 0.023 0.000 0.953 19 K HN 0.540 nan 8.250 nan 0.000 0.475 20 S N 1.050 116.769 115.700 0.033 0.000 2.563 20 S HA -0.012 4.466 4.470 0.013 0.000 0.284 20 S C 0.789 175.415 174.600 0.045 0.000 1.331 20 S CA -0.189 58.034 58.200 0.038 0.000 1.047 20 S CB 0.494 63.719 63.200 0.042 0.000 0.859 20 S HN 0.486 nan 8.310 nan 0.000 0.514 21 R N 2.765 123.294 120.500 0.048 0.000 2.317 21 R HA 0.301 4.649 4.340 0.013 0.000 0.208 21 R C 1.885 178.232 176.300 0.077 0.000 0.914 21 R CA 0.293 56.427 56.100 0.056 0.000 1.060 21 R CB -0.244 30.084 30.300 0.045 0.000 1.015 21 R HN 0.605 nan 8.270 nan 0.000 0.498 22 M N 0.335 119.982 119.600 0.077 0.000 2.108 22 M HA -0.062 4.426 4.480 0.013 0.000 0.261 22 M C -0.790 175.582 176.300 0.120 0.000 1.066 22 M CA 1.675 57.035 55.300 0.099 0.000 1.107 22 M CB -1.533 31.117 32.600 0.082 0.000 1.356 22 M HN -0.119 nan 8.290 nan 0.000 0.406 23 P HA -0.090 nan 4.420 nan 0.000 0.216 23 P C 1.285 178.670 177.300 0.142 0.000 1.150 23 P CA 1.946 65.108 63.100 0.103 0.000 0.837 23 P CB -0.155 31.588 31.700 0.071 0.000 0.786 24 A N -0.070 122.836 122.820 0.142 0.000 1.873 24 A HA -0.209 4.119 4.320 0.013 0.000 0.215 24 A C 2.090 179.821 177.584 0.245 0.000 1.186 24 A CA 1.687 53.832 52.037 0.181 0.000 0.616 24 A CB -1.003 18.079 19.000 0.136 0.000 0.823 24 A HN 0.120 nan 8.150 nan 0.000 0.442 25 K N -0.290 120.245 120.400 0.226 0.000 2.057 25 K HA -0.043 4.284 4.320 0.013 0.000 0.207 25 K C 1.839 178.731 176.600 0.488 0.000 1.049 25 K CA 1.383 57.863 56.287 0.321 0.000 0.931 25 K CB -0.404 32.266 32.500 0.284 0.000 0.714 25 K HN 0.463 nan 8.250 nan 0.000 0.440 26 L N 0.686 122.125 121.223 0.360 0.000 2.093 26 L HA -0.200 4.148 4.340 0.013 0.000 0.208 26 L C 2.166 179.244 176.870 0.345 0.000 1.085 26 L CA 1.169 56.218 54.840 0.348 0.000 0.755 26 L CB -0.415 41.773 42.059 0.216 0.000 0.904 26 L HN 0.208 nan 8.230 nan 0.000 0.435 27 D N -0.733 119.855 120.400 0.313 0.000 2.117 27 D HA -0.239 4.408 4.640 0.013 0.000 0.198 27 D C 1.954 178.488 176.300 0.392 0.000 0.982 27 D CA 1.015 55.204 54.000 0.316 0.000 0.828 27 D CB -0.081 40.900 40.800 0.302 0.000 0.967 27 D HN 0.274 nan 8.370 nan 0.000 0.464 28 W N -0.098 121.313 121.300 0.185 0.000 2.354 28 W HA -0.130 4.538 4.660 0.013 0.000 0.315 28 W C 1.792 178.264 176.519 -0.078 0.000 1.206 28 W CA 1.474 58.799 57.345 -0.034 0.000 1.290 28 W CB -0.686 28.650 29.460 -0.207 0.000 1.152 28 W HN 0.073 nan 8.180 nan 0.000 0.489 29 W N 0.377 121.942 121.300 0.441 0.000 2.374 29 W HA -0.181 4.486 4.660 0.011 0.000 0.288 29 W C 2.710 179.308 176.519 0.132 0.000 1.218 29 W CA 1.715 59.232 57.345 0.287 0.000 1.245 29 W CB -0.893 28.758 29.460 0.318 0.000 1.126 29 W HN 0.041 nan 8.180 nan 0.000 0.545 30 Q N -0.025 119.983 119.800 0.347 0.000 2.050 30 Q HA -0.192 4.156 4.340 0.013 0.000 0.202 30 Q C 2.084 178.225 176.000 0.235 0.000 0.980 30 Q CA 2.131 58.090 55.803 0.262 0.000 0.840 30 Q CB -0.346 28.503 28.738 0.185 0.000 0.898 30 Q HN 0.113 nan 8.270 nan 0.000 0.424 31 S N 0.351 116.139 115.700 0.145 0.000 2.383 31 S HA -0.069 4.409 4.470 0.013 0.000 0.227 31 S C 1.933 176.491 174.600 -0.071 0.000 1.026 31 S CA 0.835 59.095 58.200 0.100 0.000 0.981 31 S CB -0.242 63.058 63.200 0.166 0.000 0.818 31 S HN 0.563 nan 8.310 nan 0.000 0.472 32 A N 1.803 124.425 122.820 -0.330 0.000 1.877 32 A HA -0.140 4.188 4.320 0.013 0.000 0.216 32 A C 2.452 180.031 177.584 -0.009 0.000 1.186 32 A CA 2.210 54.001 52.037 -0.410 0.000 0.620 32 A CB -1.517 16.944 19.000 -0.898 0.000 0.822 32 A HN 0.630 nan 8.150 nan 0.000 0.443 33 T N -2.621 112.022 114.554 0.149 0.000 2.821 33 T HA 0.027 4.384 4.350 0.013 0.000 0.267 33 T C 1.879 176.656 174.700 0.128 0.000 1.046 33 T CA 1.595 63.825 62.100 0.218 0.000 1.139 33 T CB -0.872 68.174 68.868 0.297 0.000 0.871 33 T HN 0.421 nan 8.240 nan 0.000 0.454 34 G N 1.483 110.348 108.800 0.108 0.000 2.402 34 G HA2 -0.055 3.913 3.960 0.013 0.000 0.216 34 G HA3 -0.055 3.913 3.960 0.013 0.000 0.216 34 G C 1.442 176.362 174.900 0.033 0.000 1.162 34 G CA 0.854 45.917 45.100 -0.063 0.000 0.777 34 G HN 0.464 nan 8.290 nan 0.000 0.539 35 L N -0.182 121.097 121.223 0.094 0.000 2.017 35 L HA 0.071 4.419 4.340 0.013 0.000 0.208 35 L C 2.460 179.404 176.870 0.123 0.000 1.073 35 L CA 1.755 56.659 54.840 0.107 0.000 0.745 35 L CB -0.751 41.349 42.059 0.068 0.000 0.894 35 L HN 0.231 nan 8.230 nan 0.000 0.432 36 F N -0.237 119.736 119.950 0.038 0.000 2.069 36 F HA -0.265 4.270 4.527 0.013 0.000 0.298 36 F C 2.107 177.986 175.800 0.133 0.000 1.113 36 F CA 2.069 60.124 58.000 0.091 0.000 1.214 36 F CB -0.406 38.646 39.000 0.087 0.000 0.978 36 F HN 0.059 nan 8.300 nan 0.000 0.474 37 L N -0.150 121.148 121.223 0.126 0.000 2.083 37 L HA -0.144 4.204 4.340 0.013 0.000 0.209 37 L C 2.795 179.708 176.870 0.072 0.000 1.083 37 L CA 1.277 56.160 54.840 0.071 0.000 0.752 37 L CB -1.555 40.533 42.059 0.049 0.000 0.899 37 L HN 0.375 nan 8.230 nan 0.000 0.433 38 G N 0.082 108.914 108.800 0.052 0.000 2.421 38 G HA2 -0.183 3.785 3.960 0.013 0.000 0.216 38 G HA3 -0.183 3.785 3.960 0.013 0.000 0.216 38 G C 1.612 176.546 174.900 0.057 0.000 1.171 38 G CA 0.500 45.641 45.100 0.070 0.000 0.775 38 G HN 0.210 nan 8.290 nan 0.000 0.543 39 L N -0.764 120.478 121.223 0.032 0.000 2.027 39 L HA 0.049 4.397 4.340 0.013 0.000 0.206 39 L C 2.569 179.442 176.870 0.005 0.000 1.074 39 L CA 1.008 55.865 54.840 0.028 0.000 0.745 39 L CB -0.585 41.484 42.059 0.018 0.000 0.898 39 L HN 0.227 nan 8.230 nan 0.000 0.433 40 F N 0.709 120.518 119.950 -0.234 0.000 2.091 40 F HA -0.319 4.216 4.527 0.013 0.000 0.299 40 F C 2.555 178.348 175.800 -0.012 0.000 1.103 40 F CA 1.701 59.571 58.000 -0.217 0.000 1.228 40 F CB -0.130 38.608 39.000 -0.437 0.000 0.984 40 F HN -0.017 nan 8.300 nan 0.000 0.477 41 M N 0.161 119.744 119.600 -0.027 0.000 2.213 41 M HA -0.175 4.313 4.480 0.013 0.000 0.263 41 M C 2.332 178.579 176.300 -0.089 0.000 1.062 41 M CA 1.405 56.648 55.300 -0.095 0.000 1.105 41 M CB -1.271 31.329 32.600 -0.001 0.000 1.385 41 M HN 0.292 nan 8.290 nan 0.000 0.417 42 I N -0.611 119.935 120.570 -0.039 0.000 2.179 42 I HA -0.197 3.981 4.170 0.013 0.000 0.242 42 I C 2.534 178.668 176.117 0.028 0.000 1.088 42 I CA 1.408 62.690 61.300 -0.031 0.000 1.357 42 I CB -1.004 37.042 38.000 0.076 0.000 1.051 42 I HN 0.311 nan 8.210 nan 0.000 0.409 43 G N -0.017 108.861 108.800 0.130 0.000 2.418 43 G HA2 -0.314 3.654 3.960 0.013 0.000 0.217 43 G HA3 -0.314 3.654 3.960 0.013 0.000 0.217 43 G C 1.645 176.768 174.900 0.371 0.000 1.158 43 G CA 0.879 46.186 45.100 0.345 0.000 0.771 43 G HN 0.421 nan 8.290 nan 0.000 0.545 44 H N 0.423 119.415 119.070 -0.130 0.000 2.353 44 H HA -0.071 4.493 4.556 0.013 0.000 0.298 44 H C 2.419 177.757 175.328 0.015 0.000 1.103 44 H CA 1.719 57.677 56.048 -0.149 0.000 1.293 44 H CB -0.104 29.393 29.762 -0.443 0.000 1.372 44 H HN 0.167 nan 8.280 nan 0.000 0.501 45 M N -0.289 119.395 119.600 0.140 0.000 2.213 45 M HA -0.117 4.371 4.480 0.013 0.000 0.263 45 M C 2.280 178.507 176.300 -0.122 0.000 1.062 45 M CA 0.833 56.116 55.300 -0.028 0.000 1.105 45 M CB -1.220 31.233 32.600 -0.246 0.000 1.385 45 M HN 0.170 nan 8.290 nan 0.000 0.417 46 F N -0.493 119.472 119.950 0.025 0.000 2.163 46 F HA -0.065 4.470 4.527 0.013 0.000 0.297 46 F C 2.176 177.883 175.800 -0.155 0.000 1.094 46 F CA 0.965 58.907 58.000 -0.097 0.000 1.290 46 F CB -1.145 37.737 39.000 -0.197 0.000 1.017 46 F HN -0.018 nan 8.300 nan 0.000 0.483 47 F N -0.247 119.797 119.950 0.156 0.000 2.075 47 F HA -0.196 4.339 4.527 0.013 0.000 0.297 47 F C 2.385 178.195 175.800 0.017 0.000 1.113 47 F CA 1.325 59.363 58.000 0.063 0.000 1.218 47 F CB -1.065 37.983 39.000 0.080 0.000 0.984 47 F HN -0.330 nan 8.300 nan 0.000 0.472 48 V N -0.206 119.784 119.914 0.128 0.000 2.720 48 V HA -0.244 3.884 4.120 0.013 0.000 0.256 48 V C 2.116 178.301 176.094 0.152 0.000 1.082 48 V CA 1.892 64.246 62.300 0.090 0.000 1.101 48 V CB -1.072 30.704 31.823 -0.077 0.000 0.693 48 V HN 0.480 nan 8.190 nan 0.000 0.479 49 S N -0.040 115.709 115.700 0.083 0.000 2.562 49 S HA -0.108 4.370 4.470 0.013 0.000 0.221 49 S C 1.900 176.506 174.600 0.009 0.000 0.975 49 S CA 0.835 59.054 58.200 0.033 0.000 0.918 49 S CB -0.544 62.663 63.200 0.012 0.000 0.772 49 S HN 0.723 nan 8.310 nan 0.000 0.531 50 T N 0.261 114.838 114.554 0.038 0.000 2.946 50 T HA -0.016 4.342 4.350 0.013 0.000 0.271 50 T C 1.451 176.144 174.700 -0.012 0.000 1.104 50 T CA 0.831 62.946 62.100 0.025 0.000 1.114 50 T CB -0.771 68.133 68.868 0.060 0.000 0.867 50 T HN 0.361 nan 8.240 nan 0.000 0.513 51 I N 0.953 121.480 120.570 -0.071 0.000 2.567 51 I HA 0.018 4.196 4.170 0.013 0.000 0.257 51 I C 1.884 177.900 176.117 -0.168 0.000 1.184 51 I CA 0.828 62.016 61.300 -0.186 0.000 1.451 51 I CB -0.352 37.308 38.000 -0.567 0.000 1.089 51 I HN 0.302 nan 8.210 nan 0.000 0.441 52 L N -0.666 120.480 121.223 -0.128 0.000 2.376 52 L HA -0.078 4.270 4.340 0.013 0.000 0.219 52 L C 1.880 178.716 176.870 -0.057 0.000 1.133 52 L CA 0.618 55.401 54.840 -0.095 0.000 0.816 52 L CB -0.404 41.613 42.059 -0.070 0.000 0.933 52 L HN 0.246 nan 8.230 nan 0.000 0.449 53 L N -0.600 120.599 121.223 -0.040 0.000 2.607 53 L HA 0.332 4.680 4.340 0.013 0.000 0.228 53 L C 0.692 177.549 176.870 -0.022 0.000 1.123 53 L CA 0.016 54.842 54.840 -0.023 0.000 0.890 53 L CB -0.105 41.949 42.059 -0.008 0.000 1.103 53 L HN 0.308 nan 8.230 nan 0.000 0.468 54 G N -0.233 108.550 108.800 -0.028 0.000 2.592 54 G HA2 -0.152 3.816 3.960 0.013 0.000 0.685 54 G HA3 -0.152 3.816 3.960 0.013 0.000 0.685 54 G C -0.522 174.381 174.900 0.005 0.000 1.278 54 G CA -0.587 44.502 45.100 -0.017 0.000 0.822 54 G HN -0.008 nan 8.290 nan 0.000 0.652 55 D N 0.513 120.922 120.400 0.015 0.000 2.123 55 D HA -0.122 4.526 4.640 0.013 0.000 0.196 55 D C 2.305 178.649 176.300 0.073 0.000 0.992 55 D CA 1.530 55.559 54.000 0.049 0.000 0.833 55 D CB 0.044 40.884 40.800 0.067 0.000 0.954 55 D HN 0.424 nan 8.370 nan 0.000 0.455 56 N N 0.335 119.071 118.700 0.060 0.000 2.223 56 N HA -0.094 4.654 4.740 0.013 0.000 0.185 56 N C 1.954 177.532 175.510 0.113 0.000 1.016 56 N CA 0.463 53.556 53.050 0.072 0.000 0.863 56 N CB -0.083 38.422 38.487 0.031 0.000 0.983 56 N HN 0.144 nan 8.380 nan 0.000 0.429 57 V N 2.635 122.604 119.914 0.091 0.000 2.229 57 V HA -0.233 3.895 4.120 0.013 0.000 0.243 57 V C 2.575 178.792 176.094 0.205 0.000 1.042 57 V CA 1.937 64.319 62.300 0.138 0.000 1.000 57 V CB -0.669 31.197 31.823 0.072 0.000 0.637 57 V HN 0.342 nan 8.190 nan 0.000 0.446 58 M N -0.129 119.549 119.600 0.131 0.000 2.213 58 M HA -0.141 4.347 4.480 0.013 0.000 0.263 58 M C 2.080 178.453 176.300 0.123 0.000 1.062 58 M CA 2.042 57.415 55.300 0.122 0.000 1.105 58 M CB -0.549 32.114 32.600 0.106 0.000 1.385 58 M HN 0.284 nan 8.290 nan 0.000 0.417 59 L N 0.136 121.442 121.223 0.138 0.000 2.046 59 L HA -0.104 4.244 4.340 0.013 0.000 0.208 59 L C 2.246 179.200 176.870 0.139 0.000 1.077 59 L CA 2.028 56.944 54.840 0.126 0.000 0.747 59 L CB -0.969 41.164 42.059 0.123 0.000 0.896 59 L HN 0.714 nan 8.230 nan 0.000 0.432 60 W N -0.686 120.617 121.300 0.005 0.000 2.381 60 W HA -0.142 4.526 4.660 0.013 0.000 0.301 60 W C 2.215 178.721 176.519 -0.021 0.000 1.205 60 W CA 2.155 59.499 57.345 -0.002 0.000 1.285 60 W CB -0.451 29.010 29.460 0.000 0.000 1.133 60 W HN -0.023 nan 8.180 nan 0.000 0.521 61 V N 0.488 120.338 119.914 -0.106 0.000 2.343 61 V HA -0.329 3.799 4.120 0.013 0.000 0.247 61 V C 2.233 178.071 176.094 -0.427 0.000 1.051 61 V CA 2.466 64.537 62.300 -0.382 0.000 1.036 61 V CB -1.554 30.208 31.823 -0.101 0.000 0.654 61 V HN 0.193 nan 8.190 nan 0.000 0.451 62 T N -0.106 114.339 114.554 -0.181 0.000 2.720 62 T HA -0.218 4.140 4.350 0.013 0.000 0.268 62 T C 1.879 176.517 174.700 -0.104 0.000 1.037 62 T CA 1.552 63.597 62.100 -0.092 0.000 1.144 62 T CB -0.250 68.631 68.868 0.022 0.000 0.864 62 T HN 0.501 nan 8.240 nan 0.000 0.444 63 K N 0.853 121.170 120.400 -0.138 0.000 2.211 63 K HA -0.000 4.327 4.320 0.013 0.000 0.203 63 K C 2.333 178.803 176.600 -0.217 0.000 1.050 63 K CA 0.846 57.056 56.287 -0.128 0.000 0.945 63 K CB -0.012 32.438 32.500 -0.083 0.000 0.732 63 K HN 0.319 nan 8.250 nan 0.000 0.451 64 K N 0.336 120.517 120.400 -0.366 0.000 2.057 64 K HA -0.043 4.285 4.320 0.013 0.000 0.206 64 K C 1.851 178.356 176.600 -0.158 0.000 1.050 64 K CA 1.177 57.249 56.287 -0.358 0.000 0.935 64 K CB -0.109 32.076 32.500 -0.524 0.000 0.715 64 K HN 0.119 nan 8.250 nan 0.000 0.439 65 F N 1.735 121.562 119.950 -0.206 0.000 2.365 65 F HA -0.112 4.423 4.527 0.013 0.000 0.300 65 F C 1.410 177.103 175.800 -0.178 0.000 1.090 65 F CA 0.479 58.377 58.000 -0.170 0.000 1.408 65 F CB 0.148 39.052 39.000 -0.161 0.000 1.060 65 F HN 0.116 nan 8.300 nan 0.000 0.534 66 E N 0.755 120.947 120.200 -0.013 0.000 2.403 66 E HA 0.097 4.455 4.350 0.013 0.000 0.188 66 E C 0.173 176.646 176.600 -0.212 0.000 1.056 66 E CA -0.081 56.255 56.400 -0.105 0.000 0.892 66 E CB 0.038 29.695 29.700 -0.071 0.000 1.049 66 E HN 0.327 nan 8.360 nan 0.000 0.465 67 L N 1.846 122.897 121.223 -0.287 0.000 3.664 67 L HA -0.244 4.104 4.340 0.013 0.000 0.560 67 L C 1.124 177.764 176.870 -0.383 0.000 1.285 67 L CA -0.056 54.492 54.840 -0.486 0.000 0.864 67 L CB -1.091 40.892 42.059 -0.127 0.000 1.512 67 L HN 0.292 nan 8.230 nan 0.000 0.853 68 D N 1.578 121.696 120.400 -0.470 0.000 2.117 68 D HA -0.159 4.489 4.640 0.013 0.000 0.197 68 D C 1.609 177.847 176.300 -0.103 0.000 0.987 68 D CA 1.985 55.870 54.000 -0.191 0.000 0.829 68 D CB 0.049 40.770 40.800 -0.132 0.000 0.961 68 D HN 0.606 nan 8.370 nan 0.000 0.460 69 F N -0.473 119.528 119.950 0.085 0.000 2.754 69 F HA 0.295 4.830 4.527 0.013 0.000 0.303 69 F C 1.440 177.267 175.800 0.046 0.000 1.196 69 F CA -0.112 57.927 58.000 0.065 0.000 1.416 69 F CB -0.617 38.416 39.000 0.055 0.000 1.092 69 F HN -0.044 nan 8.300 nan 0.000 0.541 70 I N -2.419 118.194 120.570 0.073 0.000 4.866 70 I HA 0.194 4.372 4.170 0.013 0.000 0.325 70 I C -0.530 175.398 176.117 -0.315 0.000 1.240 70 I CA 0.015 61.290 61.300 -0.042 0.000 1.355 70 I CB 0.510 38.512 38.000 0.004 0.000 1.395 70 I HN -0.146 nan 8.210 nan 0.000 0.479 71 F N 1.158 121.073 119.950 -0.059 0.000 2.561 71 F HA 0.375 4.910 4.527 0.013 0.000 0.321 71 F C 1.310 177.097 175.800 -0.021 0.000 1.065 71 F CA -0.932 57.046 58.000 -0.036 0.000 0.934 71 F CB 1.090 40.060 39.000 -0.049 0.000 1.215 71 F HN -0.149 nan 8.300 nan 0.000 0.471 72 E N 1.673 121.975 120.200 0.170 0.000 1.939 72 E HA -0.220 4.138 4.350 0.013 0.000 0.227 72 E C 1.653 178.313 176.600 0.100 0.000 0.964 72 E CA 1.961 58.426 56.400 0.109 0.000 0.881 72 E CB -0.524 29.235 29.700 0.099 0.000 0.810 72 E HN 0.861 nan 8.360 nan 0.000 0.571 73 G N -0.466 108.393 108.800 0.099 0.000 3.314 73 G HA2 0.407 4.375 3.960 0.013 0.000 0.238 73 G HA3 0.407 4.375 3.960 0.013 0.000 0.238 73 G C 0.241 175.176 174.900 0.058 0.000 1.184 73 G CA 0.371 45.510 45.100 0.065 0.000 0.806 73 G HN 0.724 nan 8.290 nan 0.000 0.536 74 G N 0.154 108.999 108.800 0.075 0.000 2.728 74 G HA2 -0.182 3.786 3.960 0.013 0.000 0.686 74 G HA3 -0.182 3.786 3.960 0.013 0.000 0.686 74 G C -0.496 174.376 174.900 -0.047 0.000 1.337 74 G CA -0.779 44.322 45.100 0.001 0.000 0.861 74 G HN 0.430 nan 8.290 nan 0.000 0.597 75 K N 3.143 123.400 120.400 -0.240 0.000 2.293 75 K HA 0.364 4.692 4.320 0.013 0.000 0.267 75 K C -1.767 174.738 176.600 -0.157 0.000 1.010 75 K CA -1.798 54.347 56.287 -0.237 0.000 0.875 75 K CB 2.439 34.634 32.500 -0.510 0.000 1.106 75 K HN 0.160 nan 8.250 nan 0.000 0.450 76 P HA -0.155 nan 4.420 nan 0.000 0.219 76 P C 1.098 178.380 177.300 -0.030 0.000 1.146 76 P CA 0.839 63.923 63.100 -0.026 0.000 0.808 76 P CB 0.174 31.860 31.700 -0.022 0.000 0.779 77 I N -0.927 119.621 120.570 -0.036 0.000 2.657 77 I HA -0.200 3.978 4.170 0.013 0.000 0.261 77 I C 1.524 177.709 176.117 0.113 0.000 1.212 77 I CA 1.046 62.374 61.300 0.048 0.000 1.453 77 I CB 0.030 38.068 38.000 0.063 0.000 1.092 77 I HN -0.177 nan 8.210 nan 0.000 0.452 78 V N 0.346 120.229 119.914 -0.051 0.000 2.358 78 V HA -0.245 3.882 4.120 0.013 0.000 0.246 78 V C 2.385 178.496 176.094 0.030 0.000 1.047 78 V CA 1.666 63.917 62.300 -0.081 0.000 1.035 78 V CB -0.418 31.298 31.823 -0.179 0.000 0.658 78 V HN 0.315 nan 8.190 nan 0.000 0.452 79 V N -0.175 119.747 119.914 0.013 0.000 2.626 79 V HA -0.205 3.923 4.120 0.013 0.000 0.252 79 V C 2.516 178.633 176.094 0.039 0.000 1.067 79 V CA 2.022 64.331 62.300 0.015 0.000 1.081 79 V CB -0.561 31.271 31.823 0.015 0.000 0.686 79 V HN 0.543 nan 8.190 nan 0.000 0.468 80 S N -0.082 115.657 115.700 0.064 0.000 2.368 80 S HA -0.131 4.347 4.470 0.013 0.000 0.225 80 S C 1.757 176.368 174.600 0.018 0.000 1.030 80 S CA 1.564 59.771 58.200 0.012 0.000 0.999 80 S CB -0.388 62.806 63.200 -0.011 0.000 0.844 80 S HN 0.539 nan 8.310 nan 0.000 0.459 81 F N 1.286 121.212 119.950 -0.040 0.000 2.186 81 F HA 0.006 4.541 4.527 0.013 0.000 0.299 81 F C 2.179 177.993 175.800 0.023 0.000 1.090 81 F CA 0.473 58.466 58.000 -0.013 0.000 1.307 81 F CB -0.516 38.463 39.000 -0.036 0.000 1.019 81 F HN 0.157 nan 8.300 nan 0.000 0.489 82 L N 0.113 121.445 121.223 0.183 0.000 2.017 82 L HA -0.176 4.172 4.340 0.013 0.000 0.208 82 L C 2.467 179.406 176.870 0.115 0.000 1.073 82 L CA 2.163 57.074 54.840 0.118 0.000 0.745 82 L CB -1.470 40.596 42.059 0.013 0.000 0.894 82 L HN 0.175 nan 8.230 nan 0.000 0.432 83 A N -0.475 122.375 122.820 0.051 0.000 1.902 83 A HA -0.139 4.189 4.320 0.013 0.000 0.217 83 A C 2.470 180.084 177.584 0.050 0.000 1.181 83 A CA 1.840 53.877 52.037 -0.001 0.000 0.623 83 A CB -0.756 18.210 19.000 -0.057 0.000 0.818 83 A HN 0.526 nan 8.150 nan 0.000 0.443 84 A N -1.110 121.746 122.820 0.060 0.000 1.902 84 A HA -0.065 4.263 4.320 0.013 0.000 0.217 84 A C 2.051 179.704 177.584 0.115 0.000 1.181 84 A CA 1.685 53.763 52.037 0.069 0.000 0.623 84 A CB -0.746 18.213 19.000 -0.069 0.000 0.818 84 A HN 0.665 nan 8.150 nan 0.000 0.443 85 F N 0.808 120.758 119.950 -0.001 0.000 2.102 85 F HA -0.158 4.377 4.527 0.013 0.000 0.298 85 F C 2.263 178.057 175.800 -0.011 0.000 1.105 85 F CA 2.015 60.007 58.000 -0.014 0.000 1.239 85 F CB -0.430 38.565 39.000 -0.009 0.000 0.991 85 F HN 0.020 nan 8.300 nan 0.000 0.474 86 V N -0.131 119.757 119.914 -0.043 0.000 2.490 86 V HA -0.279 3.849 4.120 0.013 0.000 0.250 86 V C 2.251 178.320 176.094 -0.042 0.000 1.061 86 V CA 1.631 63.834 62.300 -0.162 0.000 1.064 86 V CB -0.988 30.622 31.823 -0.355 0.000 0.670 86 V HN 0.366 nan 8.190 nan 0.000 0.461 87 F N 1.482 121.345 119.950 -0.144 0.000 2.146 87 F HA -0.077 4.458 4.527 0.013 0.000 0.298 87 F C 2.310 178.103 175.800 -0.011 0.000 1.096 87 F CA 0.949 58.906 58.000 -0.071 0.000 1.275 87 F CB -0.878 38.076 39.000 -0.077 0.000 1.008 87 F HN 0.124 nan 8.300 nan 0.000 0.480 88 A N -0.489 122.375 122.820 0.074 0.000 1.902 88 A HA -0.122 4.206 4.320 0.013 0.000 0.217 88 A C 2.374 179.898 177.584 -0.100 0.000 1.181 88 A CA 1.931 53.916 52.037 -0.087 0.000 0.623 88 A CB -1.242 17.640 19.000 -0.197 0.000 0.818 88 A HN 0.193 nan 8.150 nan 0.000 0.443 89 V N -1.320 118.469 119.914 -0.210 0.000 2.427 89 V HA -0.194 3.934 4.120 0.013 0.000 0.248 89 V C 2.230 178.380 176.094 0.093 0.000 1.051 89 V CA 1.847 64.052 62.300 -0.159 0.000 1.048 89 V CB -0.953 30.668 31.823 -0.336 0.000 0.666 89 V HN 0.613 nan 8.190 nan 0.000 0.456 90 F N 0.767 120.728 119.950 0.018 0.000 2.095 90 F HA -0.202 4.333 4.527 0.014 0.000 0.298 90 F C 2.098 177.983 175.800 0.142 0.000 1.104 90 F CA 1.841 59.895 58.000 0.090 0.000 1.232 90 F CB -0.179 38.876 39.000 0.092 0.000 0.987 90 F HN 0.054 nan 8.300 nan 0.000 0.475 91 I N -0.083 120.652 120.570 0.275 0.000 2.252 91 I HA -0.257 3.921 4.170 0.013 0.000 0.245 91 I C 2.665 178.824 176.117 0.070 0.000 1.102 91 I CA 1.078 62.466 61.300 0.146 0.000 1.385 91 I CB -0.943 37.126 38.000 0.116 0.000 1.064 91 I HN 0.224 nan 8.210 nan 0.000 0.414 92 A N 0.299 123.144 122.820 0.042 0.000 1.902 92 A HA -0.308 4.020 4.320 0.013 0.000 0.217 92 A C 2.199 179.868 177.584 0.141 0.000 1.181 92 A CA 2.195 54.259 52.037 0.046 0.000 0.623 92 A CB -0.990 17.999 19.000 -0.018 0.000 0.818 92 A HN 0.543 nan 8.150 nan 0.000 0.443 93 H N 0.007 119.088 119.070 0.017 0.000 2.321 93 H HA 0.038 4.602 4.556 0.013 0.000 0.300 93 H C 2.153 177.441 175.328 -0.065 0.000 1.087 93 H CA 2.098 58.147 56.048 0.001 0.000 1.319 93 H CB -0.352 29.391 29.762 -0.031 0.000 1.379 93 H HN 0.363 nan 8.280 nan 0.000 0.501 94 A N 0.061 122.737 122.820 -0.239 0.000 1.940 94 A HA -0.165 4.162 4.320 0.013 0.000 0.219 94 A C 2.389 179.913 177.584 -0.100 0.000 1.176 94 A CA 1.538 53.360 52.037 -0.360 0.000 0.631 94 A CB -1.312 17.416 19.000 -0.454 0.000 0.814 94 A HN 0.589 nan 8.150 nan 0.000 0.446 95 F N 0.468 120.361 119.950 -0.095 0.000 2.102 95 F HA -0.142 4.392 4.527 0.012 0.000 0.298 95 F C 1.931 177.690 175.800 -0.069 0.000 1.105 95 F CA 1.885 59.868 58.000 -0.027 0.000 1.239 95 F CB -0.242 38.749 39.000 -0.016 0.000 0.991 95 F HN 0.146 nan 8.300 nan 0.000 0.474 96 L N -0.384 120.846 121.223 0.011 0.000 2.044 96 L HA -0.100 4.248 4.340 0.013 0.000 0.205 96 L C 2.751 179.496 176.870 -0.207 0.000 1.075 96 L CA 1.089 55.882 54.840 -0.078 0.000 0.747 96 L CB -1.176 40.933 42.059 0.083 0.000 0.903 96 L HN 0.195 nan 8.230 nan 0.000 0.435 97 A N -0.287 122.330 122.820 -0.337 0.000 2.015 97 A HA -0.235 4.092 4.320 0.013 0.000 0.219 97 A C 2.319 179.583 177.584 -0.533 0.000 1.163 97 A CA 1.485 53.272 52.037 -0.417 0.000 0.646 97 A CB -0.556 18.065 19.000 -0.632 0.000 0.806 97 A HN 0.455 nan 8.150 nan 0.000 0.448 98 M N -0.355 118.924 119.600 -0.534 0.000 2.267 98 M HA -0.199 4.289 4.480 0.013 0.000 0.263 98 M C 1.942 177.998 176.300 -0.407 0.000 1.063 98 M CA 1.544 56.475 55.300 -0.614 0.000 1.090 98 M CB -0.197 32.331 32.600 -0.120 0.000 1.392 98 M HN 0.394 nan 8.290 nan 0.000 0.422 99 R N -0.060 120.268 120.500 -0.287 0.000 2.200 99 R HA -0.151 4.197 4.340 0.013 0.000 0.234 99 R C 1.517 177.761 176.300 -0.094 0.000 1.127 99 R CA 1.050 57.053 56.100 -0.162 0.000 0.989 99 R CB -0.203 30.010 30.300 -0.144 0.000 0.869 99 R HN 0.196 nan 8.270 nan 0.000 0.459 100 K N -0.546 119.769 120.400 -0.143 0.000 2.393 100 K HA 0.094 4.421 4.320 0.013 0.000 0.193 100 K C -0.347 176.390 176.600 0.228 0.000 1.026 100 K CA 0.123 56.427 56.287 0.029 0.000 1.064 100 K CB 0.202 32.768 32.500 0.110 0.000 0.833 100 K HN -0.120 nan 8.250 nan 0.000 0.521 101 F N 1.440 121.484 119.950 0.156 0.000 2.496 101 F HA 0.198 4.733 4.527 0.013 0.000 0.344 101 F C -1.585 174.297 175.800 0.137 0.000 1.155 101 F CA -2.853 55.233 58.000 0.142 0.000 1.302 101 F CB -0.357 38.675 39.000 0.053 0.000 1.159 101 F HN -0.132 nan 8.300 nan 0.000 0.595 102 P HA 0.105 nan 4.420 nan 0.000 0.271 102 P C 0.232 177.668 177.300 0.227 0.000 1.216 102 P CA 0.130 63.378 63.100 0.247 0.000 0.771 102 P CB 0.690 32.558 31.700 0.280 0.000 0.864 103 I N 1.979 122.652 120.570 0.171 0.000 4.154 103 I HA 0.164 4.342 4.170 0.013 0.000 0.334 103 I C -0.197 175.985 176.117 0.109 0.000 1.371 103 I CA 0.046 61.427 61.300 0.136 0.000 1.110 103 I CB -0.285 37.784 38.000 0.114 0.000 1.085 103 I HN 0.392 nan 8.210 nan 0.000 0.398 104 N N -3.217 115.562 118.700 0.131 0.000 2.825 104 N HA 0.093 4.841 4.740 0.013 0.000 0.253 104 N C 0.428 176.047 175.510 0.182 0.000 1.426 104 N CA -0.734 52.395 53.050 0.132 0.000 0.851 104 N CB 0.161 38.715 38.487 0.111 0.000 1.470 104 N HN -0.108 nan 8.380 nan 0.000 0.517 105 Y N 0.541 120.880 120.300 0.064 0.000 2.069 105 Y HA -0.147 4.410 4.550 0.013 0.000 0.278 105 Y C 2.092 178.077 175.900 0.142 0.000 1.175 105 Y CA 1.966 60.113 58.100 0.079 0.000 1.134 105 Y CB -0.066 38.413 38.460 0.032 0.000 0.965 105 Y HN 0.503 nan 8.280 nan 0.000 0.498 106 R N 0.430 120.898 120.500 -0.054 0.000 2.083 106 R HA -0.210 4.137 4.340 0.013 0.000 0.237 106 R C 2.270 178.533 176.300 -0.060 0.000 1.137 106 R CA 2.197 58.219 56.100 -0.131 0.000 0.951 106 R CB -0.718 29.587 30.300 0.008 0.000 0.851 106 R HN 0.609 nan 8.270 nan 0.000 0.434 107 Q N -1.157 118.670 119.800 0.046 0.000 2.084 107 Q HA -0.209 4.138 4.340 0.013 0.000 0.202 107 Q C 1.955 178.056 176.000 0.169 0.000 0.978 107 Q CA 1.734 57.598 55.803 0.102 0.000 0.844 107 Q CB -0.300 28.511 28.738 0.123 0.000 0.898 107 Q HN 0.358 nan 8.270 nan 0.000 0.426 108 Y N 1.189 121.528 120.300 0.065 0.000 2.145 108 Y HA -0.273 4.285 4.550 0.013 0.000 0.286 108 Y C 2.086 178.019 175.900 0.054 0.000 1.145 108 Y CA 1.436 59.618 58.100 0.136 0.000 1.148 108 Y CB -0.306 38.230 38.460 0.126 0.000 0.981 108 Y HN 0.121 nan 8.280 nan 0.000 0.507 109 L N 0.055 121.332 121.223 0.091 0.000 1.994 109 L HA -0.186 4.162 4.340 0.013 0.000 0.208 109 L C 2.586 179.405 176.870 -0.084 0.000 1.071 109 L CA 2.867 57.666 54.840 -0.068 0.000 0.745 109 L CB -1.379 40.436 42.059 -0.406 0.000 0.892 109 L HN 0.500 nan 8.230 nan 0.000 0.431 110 T N -3.084 111.425 114.554 -0.075 0.000 2.788 110 T HA -0.243 4.114 4.350 0.013 0.000 0.268 110 T C 1.851 176.523 174.700 -0.047 0.000 1.044 110 T CA 1.537 63.601 62.100 -0.060 0.000 1.139 110 T CB -1.118 67.717 68.868 -0.055 0.000 0.867 110 T HN 0.342 nan 8.240 nan 0.000 0.454 111 F N 2.171 122.053 119.950 -0.113 0.000 2.163 111 F HA 0.188 4.722 4.527 0.013 0.000 0.297 111 F C 2.465 178.122 175.800 -0.237 0.000 1.094 111 F CA 1.240 59.179 58.000 -0.102 0.000 1.290 111 F CB -0.224 38.763 39.000 -0.022 0.000 1.017 111 F HN 0.039 nan 8.300 nan 0.000 0.483 112 K N -0.498 119.765 120.400 -0.229 0.000 2.057 112 K HA -0.164 4.164 4.320 0.013 0.000 0.207 112 K C 1.924 178.303 176.600 -0.368 0.000 1.049 112 K CA 1.987 57.962 56.287 -0.519 0.000 0.931 112 K CB -0.371 31.802 32.500 -0.544 0.000 0.714 112 K HN 0.242 nan 8.250 nan 0.000 0.440 113 T N -0.357 114.063 114.554 -0.224 0.000 2.746 113 T HA -0.162 4.196 4.350 0.013 0.000 0.267 113 T C 1.546 176.141 174.700 -0.175 0.000 1.039 113 T CA 1.677 63.682 62.100 -0.159 0.000 1.142 113 T CB -0.418 68.394 68.868 -0.092 0.000 0.866 113 T HN 0.430 nan 8.240 nan 0.000 0.444 114 H N 1.434 120.308 119.070 -0.326 0.000 2.353 114 H HA 0.053 4.617 4.556 0.014 0.000 0.300 114 H C 2.313 177.406 175.328 -0.393 0.000 1.090 114 H CA 1.812 57.648 56.048 -0.354 0.000 1.327 114 H CB -0.094 29.407 29.762 -0.436 0.000 1.383 114 H HN 0.252 nan 8.280 nan 0.000 0.508 115 K N -0.098 119.971 120.400 -0.550 0.000 2.063 115 K HA -0.165 4.163 4.320 0.013 0.000 0.208 115 K C 1.365 177.765 176.600 -0.332 0.000 1.048 115 K CA 1.978 57.969 56.287 -0.493 0.000 0.928 115 K CB -0.011 32.174 32.500 -0.526 0.000 0.713 115 K HN 0.332 nan 8.250 nan 0.000 0.442 116 D N 0.712 120.935 120.400 -0.295 0.000 2.183 116 D HA -0.103 4.545 4.640 0.013 0.000 0.203 116 D C 2.010 178.206 176.300 -0.173 0.000 0.969 116 D CA 0.779 54.660 54.000 -0.198 0.000 0.842 116 D CB -0.009 40.693 40.800 -0.164 0.000 0.957 116 D HN 0.246 nan 8.370 nan 0.000 0.484 117 L N 0.059 121.159 121.223 -0.206 0.000 2.044 117 L HA -0.086 4.261 4.340 0.013 0.000 0.205 117 L C 2.493 179.244 176.870 -0.199 0.000 1.075 117 L CA 0.684 55.419 54.840 -0.176 0.000 0.747 117 L CB -0.195 41.766 42.059 -0.163 0.000 0.903 117 L HN 0.015 nan 8.230 nan 0.000 0.435 118 M N -0.513 118.899 119.600 -0.313 0.000 2.132 118 M HA -0.138 4.350 4.480 0.013 0.000 0.263 118 M C 0.778 177.004 176.300 -0.123 0.000 1.065 118 M CA 1.145 56.280 55.300 -0.274 0.000 1.122 118 M CB -0.680 31.650 32.600 -0.450 0.000 1.365 118 M HN 0.196 nan 8.290 nan 0.000 0.411 119 R N 0.544 120.977 120.500 -0.112 0.000 3.416 119 R HA -0.185 4.163 4.340 0.013 0.000 0.263 119 R C 0.061 176.362 176.300 0.003 0.000 1.053 119 R CA 0.298 56.366 56.100 -0.053 0.000 0.705 119 R CB -2.504 27.767 30.300 -0.047 0.000 1.124 119 R HN 0.537 nan 8.270 nan 0.000 0.444 120 H N -0.640 118.374 119.070 -0.092 0.000 2.556 120 H HA 0.185 4.748 4.556 0.013 0.000 0.310 120 H C 1.409 176.740 175.328 0.003 0.000 1.057 120 H CA 0.433 56.451 56.048 -0.049 0.000 1.264 120 H CB 1.187 30.907 29.762 -0.070 0.000 1.404 120 H HN 0.305 nan 8.280 nan 0.000 0.462 121 G N 4.407 112.984 108.800 -0.372 0.000 2.553 121 G HA2 -0.339 3.628 3.960 0.013 0.000 0.218 121 G HA3 -0.339 3.628 3.960 0.013 0.000 0.218 121 G C 1.046 175.837 174.900 -0.182 0.000 1.195 121 G CA 0.931 45.884 45.100 -0.245 0.000 0.779 121 G HN 0.625 nan 8.290 nan 0.000 0.577 122 D N -0.385 119.817 120.400 -0.329 0.000 2.264 122 D HA -0.009 4.639 4.640 0.013 0.000 0.208 122 D C 2.640 179.090 176.300 0.250 0.000 0.966 122 D CA 1.101 55.124 54.000 0.039 0.000 0.864 122 D CB -0.239 40.650 40.800 0.149 0.000 0.933 122 D HN 0.275 nan 8.370 nan 0.000 0.499 123 T N -0.530 114.213 114.554 0.315 0.000 2.851 123 T HA -0.059 4.299 4.350 0.013 0.000 0.262 123 T C 1.987 176.955 174.700 0.447 0.000 1.043 123 T CA 1.197 63.556 62.100 0.431 0.000 1.140 123 T CB -0.268 68.810 68.868 0.350 0.000 0.872 123 T HN 0.101 nan 8.240 nan 0.000 0.446 124 T N 2.732 117.449 114.554 0.272 0.000 2.788 124 T HA 0.041 4.399 4.350 0.013 0.000 0.268 124 T C 1.931 176.839 174.700 0.347 0.000 1.044 124 T CA 0.847 63.111 62.100 0.272 0.000 1.139 124 T CB -0.426 68.519 68.868 0.128 0.000 0.867 124 T HN 0.241 nan 8.240 nan 0.000 0.454 125 L N -0.903 120.482 121.223 0.269 0.000 2.131 125 L HA -0.069 4.279 4.340 0.013 0.000 0.210 125 L C 2.362 179.402 176.870 0.283 0.000 1.092 125 L CA 1.172 56.151 54.840 0.232 0.000 0.759 125 L CB -0.405 41.757 42.059 0.172 0.000 0.903 125 L HN 0.420 nan 8.230 nan 0.000 0.435 126 W N 0.164 121.613 121.300 0.249 0.000 2.388 126 W HA -0.220 4.448 4.660 0.013 0.000 0.294 126 W C 2.480 179.159 176.519 0.267 0.000 1.212 126 W CA 1.047 58.529 57.345 0.228 0.000 1.271 126 W CB -0.332 29.279 29.460 0.252 0.000 1.126 126 W HN 0.211 nan 8.180 nan 0.000 0.535 127 W N 0.980 122.445 121.300 0.275 0.000 2.338 127 W HA -0.252 4.415 4.660 0.012 0.000 0.304 127 W C 1.819 178.302 176.519 -0.059 0.000 1.212 127 W CA 2.008 59.416 57.345 0.104 0.000 1.264 127 W CB -0.676 28.977 29.460 0.321 0.000 1.142 127 W HN -0.125 nan 8.180 nan 0.000 0.512 128 I N 0.804 121.439 120.570 0.108 0.000 2.286 128 I HA -0.365 3.812 4.170 0.013 0.000 0.248 128 I C 2.649 178.719 176.117 -0.078 0.000 1.115 128 I CA 1.438 62.743 61.300 0.008 0.000 1.392 128 I CB -0.693 37.372 38.000 0.108 0.000 1.065 128 I HN 0.066 nan 8.210 nan 0.000 0.418 129 Q N 0.538 120.248 119.800 -0.151 0.000 2.061 129 Q HA -0.230 4.118 4.340 0.013 0.000 0.204 129 Q C 2.487 178.396 176.000 -0.152 0.000 0.984 129 Q CA 1.980 57.663 55.803 -0.200 0.000 0.846 129 Q CB -0.268 28.222 28.738 -0.415 0.000 0.902 129 Q HN 0.601 nan 8.270 nan 0.000 0.421 130 A N 0.576 123.092 122.820 -0.508 0.000 1.877 130 A HA -0.190 4.137 4.320 0.013 0.000 0.216 130 A C 2.055 179.518 177.584 -0.203 0.000 1.186 130 A CA 1.405 53.231 52.037 -0.350 0.000 0.620 130 A CB -0.491 18.039 19.000 -0.783 0.000 0.822 130 A HN 0.289 nan 8.150 nan 0.000 0.443 131 M N -0.105 119.258 119.600 -0.396 0.000 2.067 131 M HA -0.148 4.340 4.480 0.013 0.000 0.260 131 M C 2.473 178.757 176.300 -0.027 0.000 1.069 131 M CA 2.185 57.322 55.300 -0.273 0.000 1.117 131 M CB -0.870 31.527 32.600 -0.337 0.000 1.334 131 M HN 0.692 nan 8.290 nan 0.000 0.407 132 T N -2.022 112.538 114.554 0.009 0.000 2.833 132 T HA -0.049 4.309 4.350 0.013 0.000 0.269 132 T C 1.847 176.520 174.700 -0.045 0.000 1.054 132 T CA 1.323 63.452 62.100 0.048 0.000 1.135 132 T CB -1.183 67.762 68.868 0.127 0.000 0.869 132 T HN 0.496 nan 8.240 nan 0.000 0.466 133 G N 0.483 109.265 108.800 -0.030 0.000 2.421 133 G HA2 -0.100 3.868 3.960 0.013 0.000 0.216 133 G HA3 -0.100 3.868 3.960 0.013 0.000 0.216 133 G C 1.240 176.096 174.900 -0.073 0.000 1.171 133 G CA 0.608 45.596 45.100 -0.187 0.000 0.775 133 G HN 0.468 nan 8.290 nan 0.000 0.543 134 F N 2.530 122.480 119.950 0.000 0.000 2.134 134 F HA 0.054 4.589 4.527 0.013 0.000 0.299 134 F C 2.762 178.720 175.800 0.263 0.000 1.097 134 F CA 1.212 59.284 58.000 0.121 0.000 1.264 134 F CB -0.326 38.617 39.000 -0.096 0.000 1.001 134 F HN 0.224 nan 8.300 nan 0.000 0.479 135 A N 0.275 123.174 122.820 0.133 0.000 1.933 135 A HA -0.197 4.131 4.320 0.013 0.000 0.218 135 A C 2.263 179.929 177.584 0.136 0.000 1.175 135 A CA 1.781 53.903 52.037 0.142 0.000 0.628 135 A CB -0.808 18.259 19.000 0.111 0.000 0.814 135 A HN 0.488 nan 8.150 nan 0.000 0.444 136 M N -1.742 117.865 119.600 0.011 0.000 2.549 136 M HA -0.024 4.463 4.480 0.013 0.000 0.260 136 M C 1.513 177.868 176.300 0.092 0.000 1.076 136 M CA 0.699 56.028 55.300 0.047 0.000 1.090 136 M CB -0.340 32.262 32.600 0.003 0.000 1.418 136 M HN 0.423 nan 8.290 nan 0.000 0.486 137 F N 0.199 120.032 119.950 -0.195 0.000 2.126 137 F HA -0.203 4.331 4.527 0.012 0.000 0.299 137 F C 1.729 177.254 175.800 -0.458 0.000 1.096 137 F CA 1.866 59.606 58.000 -0.434 0.000 1.255 137 F CB -0.554 37.839 39.000 -1.012 0.000 0.997 137 F HN 0.049 nan 8.300 nan 0.000 0.479 138 F N -1.237 118.778 119.950 0.110 0.000 2.262 138 F HA 0.030 4.565 4.527 0.013 0.000 0.292 138 F C 2.148 177.957 175.800 0.015 0.000 1.081 138 F CA 0.522 58.538 58.000 0.026 0.000 1.355 138 F CB -1.018 37.943 39.000 -0.064 0.000 1.069 138 F HN -0.212 nan 8.300 nan 0.000 0.506 139 L N 0.029 121.367 121.223 0.192 0.000 2.023 139 L HA -0.010 4.338 4.340 0.013 0.000 0.205 139 L C 2.786 179.673 176.870 0.028 0.000 1.073 139 L CA 1.462 56.350 54.840 0.081 0.000 0.745 139 L CB -1.462 40.635 42.059 0.065 0.000 0.900 139 L HN 0.272 nan 8.230 nan 0.000 0.435 140 G N -0.656 108.166 108.800 0.036 0.000 2.422 140 G HA2 -0.225 3.742 3.960 0.013 0.000 0.218 140 G HA3 -0.225 3.742 3.960 0.013 0.000 0.218 140 G C 1.726 176.415 174.900 -0.352 0.000 1.146 140 G CA 0.929 45.934 45.100 -0.159 0.000 0.769 140 G HN 0.337 nan 8.290 nan 0.000 0.547 141 S N 0.134 115.737 115.700 -0.161 0.000 2.370 141 S HA -0.139 4.339 4.470 0.013 0.000 0.226 141 S C 2.524 177.072 174.600 -0.086 0.000 1.033 141 S CA 1.244 59.369 58.200 -0.125 0.000 1.011 141 S CB -0.296 63.002 63.200 0.163 0.000 0.852 141 S HN 0.219 nan 8.310 nan 0.000 0.457 142 V N 1.483 121.386 119.914 -0.018 0.000 2.255 142 V HA -0.235 3.893 4.120 0.013 0.000 0.247 142 V C 2.310 178.419 176.094 0.026 0.000 1.051 142 V CA 2.370 64.681 62.300 0.018 0.000 1.018 142 V CB -0.901 30.919 31.823 -0.005 0.000 0.641 142 V HN 0.535 nan 8.190 nan 0.000 0.445 143 H N -0.011 118.982 119.070 -0.129 0.000 2.321 143 H HA -0.101 4.463 4.556 0.013 0.000 0.300 143 H C 2.029 177.275 175.328 -0.136 0.000 1.087 143 H CA 1.906 57.898 56.048 -0.093 0.000 1.319 143 H CB -0.361 29.377 29.762 -0.039 0.000 1.379 143 H HN 0.312 nan 8.280 nan 0.000 0.501 144 L N -0.952 119.989 121.223 -0.470 0.000 2.046 144 L HA -0.211 4.137 4.340 0.013 0.000 0.208 144 L C 2.210 178.839 176.870 -0.402 0.000 1.077 144 L CA 1.554 55.971 54.840 -0.706 0.000 0.747 144 L CB -0.557 40.661 42.059 -1.401 0.000 0.896 144 L HN 0.323 nan 8.230 nan 0.000 0.432 145 Y N 0.523 120.665 120.300 -0.263 0.000 2.181 145 Y HA -0.236 4.321 4.550 0.013 0.000 0.288 145 Y C 2.367 178.256 175.900 -0.018 0.000 1.146 145 Y CA 1.480 59.600 58.100 0.033 0.000 1.164 145 Y CB -0.083 38.450 38.460 0.121 0.000 0.982 145 Y HN 0.027 nan 8.280 nan 0.000 0.515 146 I N -0.827 119.745 120.570 0.004 0.000 2.179 146 I HA -0.342 3.835 4.170 0.013 0.000 0.242 146 I C 2.174 178.225 176.117 -0.110 0.000 1.088 146 I CA 1.089 62.375 61.300 -0.024 0.000 1.357 146 I CB -0.378 37.662 38.000 0.066 0.000 1.051 146 I HN 0.248 nan 8.210 nan 0.000 0.409 147 M N -0.332 119.166 119.600 -0.169 0.000 2.213 147 M HA -0.225 4.263 4.480 0.013 0.000 0.263 147 M C 2.331 178.544 176.300 -0.145 0.000 1.062 147 M CA 1.789 56.994 55.300 -0.159 0.000 1.105 147 M CB -0.961 31.483 32.600 -0.261 0.000 1.385 147 M HN 0.369 nan 8.290 nan 0.000 0.417 148 M N -0.055 119.426 119.600 -0.197 0.000 2.288 148 M HA -0.125 4.362 4.480 0.013 0.000 0.266 148 M C 1.682 177.840 176.300 -0.237 0.000 1.072 148 M CA 1.744 56.928 55.300 -0.193 0.000 1.132 148 M CB -0.067 32.424 32.600 -0.181 0.000 1.386 148 M HN 0.360 nan 8.290 nan 0.000 0.432 149 T N -2.848 111.516 114.554 -0.316 0.000 3.022 149 T HA 0.164 4.522 4.350 0.013 0.000 0.250 149 T C 0.805 175.431 174.700 -0.123 0.000 1.060 149 T CA -0.099 61.841 62.100 -0.265 0.000 1.013 149 T CB 0.145 68.769 68.868 -0.406 0.000 0.982 149 T HN 0.508 nan 8.240 nan 0.000 0.508 150 Q N 1.250 120.993 119.800 -0.095 0.000 2.506 150 Q HA 0.232 4.579 4.340 0.013 0.000 0.380 150 Q C -2.052 173.921 176.000 -0.045 0.000 0.867 150 Q CA -1.638 54.139 55.803 -0.044 0.000 1.093 150 Q CB 1.602 30.331 28.738 -0.016 0.000 1.388 150 Q HN 0.329 nan 8.270 nan 0.000 0.400 151 P HA -0.237 nan 4.420 nan 0.000 0.220 151 P C 1.165 178.454 177.300 -0.020 0.000 1.148 151 P CA 1.264 64.347 63.100 -0.029 0.000 0.803 151 P CB 0.302 31.985 31.700 -0.029 0.000 0.782 152 Q N 0.921 120.681 119.800 -0.066 0.000 2.515 152 Q HA -0.034 4.314 4.340 0.013 0.000 0.212 152 Q C 0.983 176.976 176.000 -0.012 0.000 0.970 152 Q CA 1.472 57.218 55.803 -0.094 0.000 0.941 152 Q CB -1.370 27.105 28.738 -0.439 0.000 0.998 152 Q HN 0.276 nan 8.270 nan 0.000 0.518 153 T N -2.071 112.464 114.554 -0.032 0.000 3.186 153 T HA 0.432 4.790 4.350 0.013 0.000 0.257 153 T C 0.525 175.245 174.700 0.033 0.000 1.029 153 T CA -0.485 61.586 62.100 -0.049 0.000 0.916 153 T CB -0.304 68.476 68.868 -0.146 0.000 1.041 153 T HN 0.157 nan 8.240 nan 0.000 0.562 154 I N 1.835 122.441 120.570 0.060 0.000 2.331 154 I HA 0.668 4.846 4.170 0.013 0.000 0.292 154 I C 0.789 176.974 176.117 0.114 0.000 0.998 154 I CA -0.308 61.042 61.300 0.083 0.000 1.267 154 I CB 1.183 39.229 38.000 0.076 0.000 1.386 154 I HN 0.475 nan 8.210 nan 0.000 0.476 155 G N 6.651 115.537 108.800 0.143 0.000 2.338 155 G HA2 0.195 4.163 3.960 0.013 0.000 0.295 155 G HA3 0.195 4.163 3.960 0.013 0.000 0.295 155 G C -2.729 172.306 174.900 0.226 0.000 1.461 155 G CA -0.527 44.676 45.100 0.171 0.000 0.817 155 G HN 0.286 nan 8.290 nan 0.000 0.556 156 P HA -0.044 nan 4.420 nan 0.000 0.221 156 P C 1.517 178.953 177.300 0.228 0.000 1.145 156 P CA 1.196 64.423 63.100 0.212 0.000 0.795 156 P CB 0.408 32.190 31.700 0.136 0.000 0.775 157 V N -0.187 119.880 119.914 0.255 0.000 2.521 157 V HA -0.049 4.078 4.120 0.013 0.000 0.239 157 V C 2.707 178.971 176.094 0.283 0.000 1.053 157 V CA 1.676 64.142 62.300 0.276 0.000 1.073 157 V CB -1.193 30.861 31.823 0.385 0.000 0.746 157 V HN 0.084 nan 8.190 nan 0.000 0.476 158 S N 0.639 116.499 115.700 0.267 0.000 2.368 158 S HA -0.183 4.295 4.470 0.013 0.000 0.225 158 S C 2.193 176.927 174.600 0.223 0.000 1.030 158 S CA 1.820 60.154 58.200 0.223 0.000 0.999 158 S CB -0.282 63.002 63.200 0.141 0.000 0.844 158 S HN 0.545 nan 8.310 nan 0.000 0.459 159 S N 1.615 117.422 115.700 0.178 0.000 2.382 159 S HA -0.041 4.437 4.470 0.013 0.000 0.228 159 S C 2.138 176.787 174.600 0.082 0.000 1.027 159 S CA 1.014 59.262 58.200 0.080 0.000 0.991 159 S CB -0.302 62.885 63.200 -0.022 0.000 0.823 159 S HN 0.485 nan 8.310 nan 0.000 0.469 160 S N 1.011 116.836 115.700 0.209 0.000 2.402 160 S HA 0.010 4.488 4.470 0.013 0.000 0.229 160 S C 1.442 176.109 174.600 0.112 0.000 1.021 160 S CA 0.638 58.947 58.200 0.182 0.000 0.974 160 S CB -0.335 62.975 63.200 0.184 0.000 0.800 160 S HN 0.552 nan 8.310 nan 0.000 0.484 161 F N 2.882 122.841 119.950 0.016 0.000 2.075 161 F HA -0.068 4.467 4.527 0.013 0.000 0.297 161 F C 2.434 178.242 175.800 0.013 0.000 1.113 161 F CA 1.662 59.652 58.000 -0.017 0.000 1.218 161 F CB -0.451 38.573 39.000 0.039 0.000 0.984 161 F HN 0.007 nan 8.300 nan 0.000 0.472 162 R N -0.085 120.455 120.500 0.066 0.000 2.091 162 R HA -0.250 4.097 4.340 0.013 0.000 0.238 162 R C 2.250 178.554 176.300 0.007 0.000 1.136 162 R CA 1.996 58.097 56.100 0.003 0.000 0.959 162 R CB -0.531 29.845 30.300 0.127 0.000 0.856 162 R HN 0.403 nan 8.270 nan 0.000 0.437 163 M N -0.023 119.615 119.600 0.063 0.000 2.073 163 M HA -0.155 4.333 4.480 0.013 0.000 0.258 163 M C 1.652 177.996 176.300 0.073 0.000 1.070 163 M CA 1.853 57.230 55.300 0.129 0.000 1.103 163 M CB -0.018 32.607 32.600 0.042 0.000 1.321 163 M HN 0.103 nan 8.290 nan 0.000 0.405 164 V N -1.825 118.022 119.914 -0.111 0.000 2.490 164 V HA -0.013 4.115 4.120 0.013 0.000 0.238 164 V C 2.134 177.995 176.094 -0.389 0.000 1.056 164 V CA 1.428 63.578 62.300 -0.250 0.000 1.075 164 V CB -0.609 31.027 31.823 -0.311 0.000 0.746 164 V HN 0.442 nan 8.190 nan 0.000 0.479 165 S N 0.175 115.590 115.700 -0.475 0.000 2.382 165 S HA -0.184 4.294 4.470 0.013 0.000 0.228 165 S C 1.596 176.023 174.600 -0.288 0.000 1.027 165 S CA 1.480 59.367 58.200 -0.522 0.000 0.991 165 S CB -0.264 62.261 63.200 -1.125 0.000 0.823 165 S HN 0.655 nan 8.310 nan 0.000 0.469 166 E N -0.740 119.281 120.200 -0.299 0.000 2.437 166 E HA 0.025 4.383 4.350 0.013 0.000 0.189 166 E C -0.770 175.932 176.600 0.170 0.000 1.054 166 E CA -0.348 56.033 56.400 -0.031 0.000 0.874 166 E CB -0.010 29.654 29.700 -0.060 0.000 1.011 166 E HN 0.516 nan 8.360 nan 0.000 0.474 167 W N 0.210 121.479 121.300 -0.053 0.000 5.963 167 W HA -0.244 4.424 4.660 0.013 0.000 0.400 167 W C 0.970 177.372 176.519 -0.195 0.000 1.530 167 W CA 0.114 57.419 57.345 -0.067 0.000 1.004 167 W CB -1.534 27.856 29.460 -0.117 0.000 2.706 167 W HN 0.244 nan 8.180 nan 0.000 1.495 168 M N -0.072 119.541 119.600 0.022 0.000 2.509 168 M HA -0.002 4.486 4.480 0.013 0.000 0.250 168 M C 2.178 178.448 176.300 -0.051 0.000 1.132 168 M CA 0.704 55.930 55.300 -0.123 0.000 1.080 168 M CB -0.975 31.547 32.600 -0.130 0.000 1.408 168 M HN 0.580 nan 8.290 nan 0.000 0.484 169 W N 2.500 123.882 121.300 0.136 0.000 2.363 169 W HA -0.046 4.621 4.660 0.013 0.000 0.296 169 W C -1.174 175.547 176.519 0.336 0.000 1.212 169 W CA 0.975 58.530 57.345 0.350 0.000 1.260 169 W CB -2.667 26.904 29.460 0.184 0.000 1.131 169 W HN 0.178 nan 8.180 nan 0.000 0.530 170 P HA -0.210 nan 4.420 nan 0.000 0.217 170 P C 2.244 179.439 177.300 -0.175 0.000 1.150 170 P CA 1.584 64.365 63.100 -0.531 0.000 0.832 170 P CB -0.363 30.845 31.700 -0.821 0.000 0.787 171 L N -1.800 119.302 121.223 -0.201 0.000 2.056 171 L HA -0.142 4.206 4.340 0.013 0.000 0.207 171 L C 2.694 179.516 176.870 -0.080 0.000 1.078 171 L CA 1.568 56.304 54.840 -0.173 0.000 0.749 171 L CB -0.777 41.115 42.059 -0.278 0.000 0.901 171 L HN -0.191 nan 8.230 nan 0.000 0.433 172 Y N -0.561 119.759 120.300 0.033 0.000 2.242 172 Y HA -0.236 4.321 4.550 0.013 0.000 0.291 172 Y C 2.252 178.146 175.900 -0.010 0.000 1.137 172 Y CA 1.316 59.439 58.100 0.038 0.000 1.181 172 Y CB -0.632 37.932 38.460 0.173 0.000 0.989 172 Y HN 0.203 nan 8.280 nan 0.000 0.527 173 L N -0.781 120.512 121.223 0.117 0.000 2.017 173 L HA -0.157 4.191 4.340 0.013 0.000 0.208 173 L C 2.222 179.156 176.870 0.107 0.000 1.073 173 L CA 1.511 56.291 54.840 -0.100 0.000 0.745 173 L CB -0.928 41.076 42.059 -0.092 0.000 0.894 173 L HN 0.018 nan 8.230 nan 0.000 0.432 174 V N -0.642 119.313 119.914 0.069 0.000 2.307 174 V HA -0.247 3.881 4.120 0.013 0.000 0.245 174 V C 2.462 178.630 176.094 0.124 0.000 1.045 174 V CA 1.597 63.940 62.300 0.072 0.000 1.024 174 V CB -0.748 31.079 31.823 0.006 0.000 0.651 174 V HN 0.497 nan 8.190 nan 0.000 0.449 175 L N -0.033 121.242 121.223 0.086 0.000 2.127 175 L HA -0.157 4.191 4.340 0.013 0.000 0.211 175 L C 2.164 179.082 176.870 0.081 0.000 1.089 175 L CA 1.828 56.714 54.840 0.077 0.000 0.757 175 L CB -0.774 41.319 42.059 0.057 0.000 0.899 175 L HN 0.322 nan 8.230 nan 0.000 0.434 176 L N -1.062 120.212 121.223 0.085 0.000 1.989 176 L HA -0.202 4.146 4.340 0.013 0.000 0.211 176 L C 2.231 179.071 176.870 -0.048 0.000 1.071 176 L CA 2.020 56.849 54.840 -0.019 0.000 0.749 176 L CB -0.933 41.061 42.059 -0.109 0.000 0.890 176 L HN 0.225 nan 8.230 nan 0.000 0.431 177 F N -0.137 119.793 119.950 -0.035 0.000 2.146 177 F HA -0.070 4.465 4.527 0.013 0.000 0.298 177 F C 2.504 178.311 175.800 0.012 0.000 1.096 177 F CA 1.262 59.253 58.000 -0.014 0.000 1.275 177 F CB -1.285 37.705 39.000 -0.017 0.000 1.008 177 F HN 0.204 nan 8.300 nan 0.000 0.480 178 A N -0.334 122.611 122.820 0.207 0.000 1.865 178 A HA -0.183 4.145 4.320 0.013 0.000 0.217 178 A C 2.383 180.036 177.584 0.115 0.000 1.191 178 A CA 2.061 54.179 52.037 0.134 0.000 0.623 178 A CB -1.363 17.692 19.000 0.092 0.000 0.826 178 A HN 0.228 nan 8.150 nan 0.000 0.444 179 V N -0.760 119.201 119.914 0.080 0.000 2.667 179 V HA -0.181 3.947 4.120 0.013 0.000 0.252 179 V C 2.496 178.641 176.094 0.085 0.000 1.065 179 V CA 2.602 64.949 62.300 0.078 0.000 1.083 179 V CB -0.295 31.548 31.823 0.033 0.000 0.692 179 V HN 0.652 nan 8.190 nan 0.000 0.468 180 Q N -0.488 119.334 119.800 0.036 0.000 2.137 180 Q HA 0.018 4.366 4.340 0.013 0.000 0.198 180 Q C 1.981 178.011 176.000 0.050 0.000 0.960 180 Q CA 1.665 57.471 55.803 0.005 0.000 0.847 180 Q CB -0.221 28.465 28.738 -0.088 0.000 0.915 180 Q HN 0.638 nan 8.270 nan 0.000 0.448 181 L N -1.188 120.087 121.223 0.086 0.000 2.044 181 L HA -0.157 4.191 4.340 0.013 0.000 0.205 181 L C 2.254 179.192 176.870 0.114 0.000 1.075 181 L CA 1.460 56.361 54.840 0.101 0.000 0.747 181 L CB -0.483 41.652 42.059 0.126 0.000 0.903 181 L HN 0.350 nan 8.230 nan 0.000 0.435 182 H N -0.130 118.968 119.070 0.047 0.000 2.290 182 H HA -0.145 4.419 4.556 0.013 0.000 0.298 182 H C 2.080 177.443 175.328 0.059 0.000 1.087 182 H CA 1.931 58.005 56.048 0.043 0.000 1.291 182 H CB -0.260 29.524 29.762 0.036 0.000 1.369 182 H HN 0.249 nan 8.280 nan 0.000 0.492 183 G N -0.764 108.142 108.800 0.178 0.000 2.433 183 G HA2 -0.318 3.649 3.960 0.013 0.000 0.216 183 G HA3 -0.318 3.649 3.960 0.013 0.000 0.216 183 G C 1.986 176.937 174.900 0.084 0.000 1.186 183 G CA 1.452 46.622 45.100 0.118 0.000 0.779 183 G HN 0.588 nan 8.290 nan 0.000 0.543 184 S N 0.307 116.055 115.700 0.081 0.000 2.368 184 S HA -0.094 4.384 4.470 0.013 0.000 0.224 184 S C 2.307 176.983 174.600 0.126 0.000 1.029 184 S CA 1.447 59.704 58.200 0.095 0.000 0.988 184 S CB -0.606 62.636 63.200 0.070 0.000 0.838 184 S HN 0.111 nan 8.310 nan 0.000 0.462 185 V N 2.576 122.547 119.914 0.096 0.000 2.343 185 V HA -0.064 4.064 4.120 0.013 0.000 0.247 185 V C 2.930 179.124 176.094 0.166 0.000 1.051 185 V CA 1.862 64.249 62.300 0.144 0.000 1.036 185 V CB -1.742 30.130 31.823 0.081 0.000 0.654 185 V HN 0.659 nan 8.190 nan 0.000 0.451 186 G N -0.304 108.519 108.800 0.039 0.000 2.418 186 G HA2 -0.205 3.763 3.960 0.013 0.000 0.217 186 G HA3 -0.205 3.763 3.960 0.013 0.000 0.217 186 G C 1.594 176.561 174.900 0.112 0.000 1.158 186 G CA 0.891 46.006 45.100 0.025 0.000 0.771 186 G HN 0.468 nan 8.290 nan 0.000 0.545 187 L N -0.885 120.428 121.223 0.151 0.000 2.093 187 L HA -0.033 4.315 4.340 0.013 0.000 0.208 187 L C 2.576 179.585 176.870 0.233 0.000 1.085 187 L CA 1.150 56.111 54.840 0.202 0.000 0.755 187 L CB -0.456 41.721 42.059 0.197 0.000 0.904 187 L HN 0.353 nan 8.230 nan 0.000 0.435 188 Y N 0.882 121.256 120.300 0.123 0.000 2.114 188 Y HA -0.262 4.296 4.550 0.014 0.000 0.284 188 Y C 2.803 178.761 175.900 0.097 0.000 1.143 188 Y CA 1.569 59.740 58.100 0.119 0.000 1.135 188 Y CB -0.337 38.176 38.460 0.088 0.000 0.980 188 Y HN -0.071 nan 8.280 nan 0.000 0.499 189 R N -0.365 120.012 120.500 -0.205 0.000 2.120 189 R HA -0.149 4.199 4.340 0.013 0.000 0.234 189 R C 2.098 178.252 176.300 -0.243 0.000 1.123 189 R CA 1.274 57.180 56.100 -0.322 0.000 0.975 189 R CB -0.425 29.858 30.300 -0.028 0.000 0.866 189 R HN 0.413 nan 8.270 nan 0.000 0.446 190 L N 0.337 121.513 121.223 -0.078 0.000 2.046 190 L HA -0.113 4.234 4.340 0.013 0.000 0.208 190 L C 2.255 178.963 176.870 -0.270 0.000 1.077 190 L CA 2.057 56.880 54.840 -0.029 0.000 0.747 190 L CB -0.837 41.341 42.059 0.197 0.000 0.896 190 L HN 0.210 nan 8.230 nan 0.000 0.432 191 A N -0.978 121.764 122.820 -0.130 0.000 1.877 191 A HA -0.160 4.168 4.320 0.013 0.000 0.216 191 A C 2.202 179.619 177.584 -0.278 0.000 1.186 191 A CA 2.258 54.232 52.037 -0.105 0.000 0.620 191 A CB -1.069 18.068 19.000 0.229 0.000 0.822 191 A HN 0.382 nan 8.150 nan 0.000 0.443 192 V N -1.591 118.124 119.914 -0.331 0.000 2.871 192 V HA -0.069 4.059 4.120 0.013 0.000 0.256 192 V C 2.161 178.042 176.094 -0.355 0.000 1.082 192 V CA 2.156 64.272 62.300 -0.307 0.000 1.105 192 V CB -0.837 30.779 31.823 -0.345 0.000 0.713 192 V HN 0.588 nan 8.190 nan 0.000 0.473 193 K N -0.088 120.040 120.400 -0.453 0.000 2.062 193 K HA -0.112 4.215 4.320 0.013 0.000 0.205 193 K C 1.657 177.774 176.600 -0.804 0.000 1.051 193 K CA 2.006 57.928 56.287 -0.608 0.000 0.941 193 K CB -0.332 31.762 32.500 -0.677 0.000 0.719 193 K HN 0.595 nan 8.250 nan 0.000 0.440 194 W N 0.180 121.084 121.300 -0.660 0.000 3.211 194 W HA 0.332 4.999 4.660 0.012 0.000 0.292 194 W C 0.774 176.878 176.519 -0.692 0.000 1.268 194 W CA 0.129 57.009 57.345 -0.775 0.000 1.702 194 W CB 0.412 29.081 29.460 -1.319 0.000 1.092 194 W HN 0.311 nan 8.180 nan 0.000 0.643 195 G N 0.657 109.208 108.800 -0.415 0.000 2.341 195 G HA2 -0.306 3.662 3.960 0.013 0.000 0.292 195 G HA3 -0.306 3.662 3.960 0.013 0.000 0.292 195 G C 0.715 175.528 174.900 -0.145 0.000 1.021 195 G CA 0.339 45.308 45.100 -0.219 0.000 0.905 195 G HN 0.302 nan 8.290 nan 0.000 0.508 196 W N -0.960 120.193 121.300 -0.244 0.000 2.350 196 W HA 0.035 4.703 4.660 0.013 0.000 0.289 196 W C 1.588 177.800 176.519 -0.512 0.000 1.215 196 W CA 1.253 58.297 57.345 -0.501 0.000 1.236 196 W CB -0.704 28.197 29.460 -0.932 0.000 1.130 196 W HN 0.473 nan 8.180 nan 0.000 0.541 197 F N -0.058 120.053 119.950 0.268 0.000 2.654 197 F HA 0.144 4.679 4.527 0.014 0.000 0.303 197 F C 1.398 177.264 175.800 0.110 0.000 1.099 197 F CA -0.894 57.209 58.000 0.172 0.000 1.270 197 F CB -0.844 38.255 39.000 0.164 0.000 1.024 197 F HN -0.314 nan 8.300 nan 0.000 0.548 198 D N 1.205 121.717 120.400 0.185 0.000 2.127 198 D HA -0.080 4.568 4.640 0.013 0.000 0.190 198 D C 2.103 178.476 176.300 0.122 0.000 1.000 198 D CA 2.029 56.104 54.000 0.124 0.000 0.839 198 D CB -0.622 40.215 40.800 0.061 0.000 0.955 198 D HN 0.358 nan 8.370 nan 0.000 0.446 199 G N 0.231 109.102 108.800 0.117 0.000 2.547 199 G HA2 -0.363 3.605 3.960 0.013 0.000 0.271 199 G HA3 -0.363 3.605 3.960 0.013 0.000 0.271 199 G C 0.619 175.561 174.900 0.071 0.000 1.209 199 G CA 0.453 45.613 45.100 0.099 0.000 0.959 199 G HN 0.351 nan 8.290 nan 0.000 0.563 200 E N 0.124 120.361 120.200 0.062 0.000 2.340 200 E HA 0.174 4.532 4.350 0.013 0.000 0.194 200 E C 1.171 177.797 176.600 0.044 0.000 0.996 200 E CA 1.025 57.454 56.400 0.048 0.000 0.869 200 E CB 0.269 29.994 29.700 0.042 0.000 0.835 200 E HN 0.678 nan 8.360 nan 0.000 0.493 201 T N -1.183 113.402 114.554 0.051 0.000 3.390 201 T HA 0.264 4.622 4.350 0.013 0.000 0.351 201 T C -2.502 172.232 174.700 0.056 0.000 1.759 201 T CA -1.958 60.170 62.100 0.047 0.000 1.561 201 T CB 1.100 69.994 68.868 0.043 0.000 1.011 201 T HN -0.247 nan 8.240 nan 0.000 0.689 202 P HA -0.152 nan 4.420 nan 0.000 0.216 202 P C 1.344 178.681 177.300 0.062 0.000 1.157 202 P CA 1.181 64.316 63.100 0.058 0.000 0.880 202 P CB 0.144 31.868 31.700 0.039 0.000 0.791 203 D N -0.687 119.744 120.400 0.052 0.000 2.178 203 D HA -0.142 4.506 4.640 0.013 0.000 0.201 203 D C 1.747 178.084 176.300 0.062 0.000 0.980 203 D CA 1.142 55.175 54.000 0.055 0.000 0.842 203 D CB -0.172 40.654 40.800 0.044 0.000 0.948 203 D HN 0.313 nan 8.370 nan 0.000 0.472 204 K N 0.186 120.621 120.400 0.058 0.000 2.062 204 K HA -0.035 4.293 4.320 0.013 0.000 0.205 204 K C 2.247 178.890 176.600 0.072 0.000 1.051 204 K CA 0.899 57.219 56.287 0.056 0.000 0.941 204 K CB -0.101 32.427 32.500 0.047 0.000 0.719 204 K HN -0.018 nan 8.250 nan 0.000 0.440 205 T N 1.129 115.735 114.554 0.086 0.000 2.684 205 T HA -0.193 4.165 4.350 0.013 0.000 0.267 205 T C 1.855 176.638 174.700 0.138 0.000 1.036 205 T CA 1.389 63.557 62.100 0.114 0.000 1.148 205 T CB -0.153 68.802 68.868 0.144 0.000 0.863 205 T HN 0.273 nan 8.240 nan 0.000 0.436 206 R N 0.870 121.451 120.500 0.135 0.000 2.081 206 R HA -0.037 4.311 4.340 0.013 0.000 0.235 206 R C 2.610 179.017 176.300 0.178 0.000 1.131 206 R CA 1.423 57.630 56.100 0.179 0.000 0.960 206 R CB -0.472 29.917 30.300 0.149 0.000 0.856 206 R HN 0.372 nan 8.270 nan 0.000 0.436 207 A N 1.293 124.181 122.820 0.113 0.000 1.940 207 A HA -0.179 4.149 4.320 0.013 0.000 0.219 207 A C 1.751 179.375 177.584 0.067 0.000 1.176 207 A CA 1.655 53.737 52.037 0.076 0.000 0.631 207 A CB -0.512 18.520 19.000 0.053 0.000 0.814 207 A HN 0.424 nan 8.150 nan 0.000 0.446 208 N N 0.017 118.763 118.700 0.077 0.000 2.216 208 N HA -0.021 4.727 4.740 0.013 0.000 0.183 208 N C 1.666 177.225 175.510 0.082 0.000 1.017 208 N CA 1.112 54.198 53.050 0.061 0.000 0.861 208 N CB -0.424 38.092 38.487 0.049 0.000 0.986 208 N HN 0.496 nan 8.380 nan 0.000 0.428 209 L N 1.282 122.595 121.223 0.150 0.000 2.083 209 L HA -0.124 4.223 4.340 0.013 0.000 0.209 209 L C 2.117 179.094 176.870 0.178 0.000 1.083 209 L CA 1.141 56.119 54.840 0.230 0.000 0.752 209 L CB -0.240 42.044 42.059 0.375 0.000 0.899 209 L HN 0.136 nan 8.230 nan 0.000 0.433 210 K N 0.214 120.658 120.400 0.073 0.000 2.097 210 K HA -0.148 4.180 4.320 0.013 0.000 0.205 210 K C 2.096 178.634 176.600 -0.103 0.000 1.050 210 K CA 1.123 57.298 56.287 -0.187 0.000 0.938 210 K CB -0.067 32.327 32.500 -0.177 0.000 0.718 210 K HN 0.290 nan 8.250 nan 0.000 0.442 211 K N 0.843 121.226 120.400 -0.027 0.000 2.025 211 K HA -0.124 4.204 4.320 0.013 0.000 0.207 211 K C 2.110 178.708 176.600 -0.004 0.000 1.049 211 K CA 0.920 57.197 56.287 -0.016 0.000 0.933 211 K CB -0.248 32.252 32.500 -0.000 0.000 0.714 211 K HN -0.020 nan 8.250 nan 0.000 0.438 212 L N 2.304 123.538 121.223 0.017 0.000 2.079 212 L HA -0.203 4.145 4.340 0.013 0.000 0.210 212 L C 2.283 179.176 176.870 0.038 0.000 1.081 212 L CA 1.804 56.662 54.840 0.029 0.000 0.752 212 L CB -0.402 41.686 42.059 0.047 0.000 0.896 212 L HN 0.087 nan 8.230 nan 0.000 0.433 213 K N -1.538 118.880 120.400 0.030 0.000 2.057 213 K HA -0.172 4.156 4.320 0.013 0.000 0.207 213 K C 1.806 178.407 176.600 0.003 0.000 1.049 213 K CA 1.956 58.256 56.287 0.022 0.000 0.931 213 K CB -0.223 32.240 32.500 -0.061 0.000 0.714 213 K HN 0.390 nan 8.250 nan 0.000 0.440 214 T N 2.179 116.719 114.554 -0.023 0.000 2.777 214 T HA -0.072 4.286 4.350 0.013 0.000 0.266 214 T C 1.743 176.456 174.700 0.022 0.000 1.040 214 T CA 0.797 62.892 62.100 -0.009 0.000 1.141 214 T CB -0.012 68.843 68.868 -0.022 0.000 0.868 214 T HN 0.085 nan 8.240 nan 0.000 0.444 215 L N 0.881 122.119 121.223 0.026 0.000 1.994 215 L HA -0.015 4.333 4.340 0.013 0.000 0.208 215 L C 2.505 179.427 176.870 0.087 0.000 1.071 215 L CA 1.762 56.629 54.840 0.045 0.000 0.745 215 L CB -1.184 40.886 42.059 0.019 0.000 0.892 215 L HN 0.384 nan 8.230 nan 0.000 0.431 216 M N -0.662 118.985 119.600 0.078 0.000 2.082 216 M HA -0.256 4.232 4.480 0.013 0.000 0.258 216 M C 2.380 178.748 176.300 0.113 0.000 1.069 216 M CA 2.027 57.397 55.300 0.117 0.000 1.102 216 M CB 0.059 32.716 32.600 0.094 0.000 1.336 216 M HN 0.147 nan 8.290 nan 0.000 0.404 217 S N 0.675 116.413 115.700 0.064 0.000 2.356 217 S HA -0.098 4.379 4.470 0.013 0.000 0.223 217 S C 2.028 176.635 174.600 0.013 0.000 1.032 217 S CA 1.329 59.545 58.200 0.026 0.000 1.005 217 S CB -0.592 62.619 63.200 0.020 0.000 0.867 217 S HN 0.700 nan 8.310 nan 0.000 0.449 218 A N 1.248 124.095 122.820 0.045 0.000 1.865 218 A HA -0.117 4.211 4.320 0.013 0.000 0.217 218 A C 1.928 179.547 177.584 0.058 0.000 1.191 218 A CA 1.717 53.780 52.037 0.044 0.000 0.623 218 A CB -1.021 18.018 19.000 0.066 0.000 0.826 218 A HN 0.480 nan 8.150 nan 0.000 0.444 219 F N 0.720 120.652 119.950 -0.030 0.000 2.069 219 F HA -0.165 4.369 4.527 0.013 0.000 0.298 219 F C 1.948 177.711 175.800 -0.062 0.000 1.113 219 F CA 1.912 59.895 58.000 -0.028 0.000 1.214 219 F CB -0.429 38.569 39.000 -0.003 0.000 0.978 219 F HN 0.136 nan 8.300 nan 0.000 0.474 220 L N -0.234 120.898 121.223 -0.150 0.000 2.191 220 L HA -0.232 4.116 4.340 0.013 0.000 0.212 220 L C 2.415 179.101 176.870 -0.306 0.000 1.103 220 L CA 0.476 55.132 54.840 -0.307 0.000 0.769 220 L CB -0.658 41.307 42.059 -0.157 0.000 0.908 220 L HN 0.225 nan 8.230 nan 0.000 0.438 221 I N -0.714 119.708 120.570 -0.246 0.000 2.286 221 I HA -0.180 3.998 4.170 0.013 0.000 0.245 221 I C 2.552 178.505 176.117 -0.272 0.000 1.104 221 I CA 1.145 62.260 61.300 -0.309 0.000 1.397 221 I CB -0.736 37.089 38.000 -0.291 0.000 1.072 221 I HN 0.038 nan 8.210 nan 0.000 0.417 222 V N 0.999 120.782 119.914 -0.219 0.000 2.261 222 V HA -0.267 3.860 4.120 0.013 0.000 0.246 222 V C 2.581 178.543 176.094 -0.219 0.000 1.047 222 V CA 1.559 63.756 62.300 -0.172 0.000 1.015 222 V CB -0.792 30.956 31.823 -0.125 0.000 0.642 222 V HN 0.314 nan 8.190 nan 0.000 0.446 223 L N 1.468 122.466 121.223 -0.375 0.000 2.043 223 L HA -0.101 4.247 4.340 0.013 0.000 0.212 223 L C 2.286 179.024 176.870 -0.220 0.000 1.075 223 L CA 2.507 57.127 54.840 -0.366 0.000 0.752 223 L CB -1.323 40.365 42.059 -0.619 0.000 0.891 223 L HN 0.290 nan 8.230 nan 0.000 0.432 224 G N -0.744 107.919 108.800 -0.229 0.000 2.408 224 G HA2 -0.206 3.762 3.960 0.013 0.000 0.217 224 G HA3 -0.206 3.762 3.960 0.013 0.000 0.217 224 G C 1.600 176.468 174.900 -0.053 0.000 1.150 224 G CA 0.966 45.979 45.100 -0.145 0.000 0.776 224 G HN 0.443 nan 8.290 nan 0.000 0.542 225 L N -0.165 121.009 121.223 -0.081 0.000 2.109 225 L HA 0.083 4.431 4.340 0.013 0.000 0.207 225 L C 2.857 179.791 176.870 0.107 0.000 1.086 225 L CA 0.313 55.171 54.840 0.030 0.000 0.760 225 L CB -0.294 41.762 42.059 -0.004 0.000 0.910 225 L HN 0.191 nan 8.230 nan 0.000 0.437 226 L N -0.900 120.332 121.223 0.016 0.000 2.027 226 L HA -0.184 4.164 4.340 0.013 0.000 0.206 226 L C 2.608 179.482 176.870 0.005 0.000 1.074 226 L CA 1.500 56.341 54.840 0.001 0.000 0.745 226 L CB -0.919 41.112 42.059 -0.045 0.000 0.898 226 L HN 0.206 nan 8.230 nan 0.000 0.433 227 T N -0.139 114.419 114.554 0.007 0.000 2.759 227 T HA -0.226 4.132 4.350 0.013 0.000 0.269 227 T C 1.579 176.355 174.700 0.126 0.000 1.042 227 T CA 1.465 63.569 62.100 0.006 0.000 1.140 227 T CB -0.351 68.550 68.868 0.054 0.000 0.864 227 T HN 0.212 nan 8.240 nan 0.000 0.455 228 F N 2.033 122.010 119.950 0.045 0.000 2.075 228 F HA 0.019 4.554 4.527 0.013 0.000 0.297 228 F C 2.433 178.269 175.800 0.059 0.000 1.113 228 F CA 1.410 59.467 58.000 0.096 0.000 1.218 228 F CB -0.975 38.069 39.000 0.073 0.000 0.984 228 F HN 0.161 nan 8.300 nan 0.000 0.472 229 G N -0.232 108.588 108.800 0.034 0.000 2.440 229 G HA2 -0.272 3.695 3.960 0.013 0.000 0.218 229 G HA3 -0.272 3.695 3.960 0.013 0.000 0.218 229 G C 1.838 176.632 174.900 -0.177 0.000 1.154 229 G CA 1.080 46.110 45.100 -0.117 0.000 0.767 229 G HN 0.671 nan 8.290 nan 0.000 0.552 230 A N 0.330 123.055 122.820 -0.158 0.000 1.851 230 A HA -0.072 4.256 4.320 0.013 0.000 0.216 230 A C 2.248 179.684 177.584 -0.247 0.000 1.195 230 A CA 1.808 53.708 52.037 -0.227 0.000 0.622 230 A CB -0.815 17.995 19.000 -0.317 0.000 0.831 230 A HN 0.390 nan 8.150 nan 0.000 0.444 231 Y N -0.166 120.037 120.300 -0.162 0.000 2.224 231 Y HA -0.160 4.398 4.550 0.013 0.000 0.289 231 Y C 2.639 178.394 175.900 -0.241 0.000 1.146 231 Y CA 1.307 59.307 58.100 -0.167 0.000 1.182 231 Y CB -0.723 37.641 38.460 -0.160 0.000 0.983 231 Y HN 0.096 nan 8.280 nan 0.000 0.524 232 V N 0.090 119.862 119.914 -0.235 0.000 2.307 232 V HA -0.301 3.827 4.120 0.013 0.000 0.245 232 V C 2.389 178.320 176.094 -0.272 0.000 1.045 232 V CA 2.117 64.194 62.300 -0.371 0.000 1.024 232 V CB -0.610 30.841 31.823 -0.620 0.000 0.651 232 V HN 0.298 nan 8.190 nan 0.000 0.449 233 K N 0.352 120.617 120.400 -0.225 0.000 2.009 233 K HA -0.253 4.075 4.320 0.013 0.000 0.210 233 K C 2.248 178.765 176.600 -0.139 0.000 1.049 233 K CA 1.882 58.066 56.287 -0.172 0.000 0.929 233 K CB -0.170 32.245 32.500 -0.140 0.000 0.714 233 K HN 0.392 nan 8.250 nan 0.000 0.440 234 K N -0.585 119.747 120.400 -0.114 0.000 2.063 234 K HA -0.111 4.217 4.320 0.013 0.000 0.208 234 K C 2.198 178.746 176.600 -0.087 0.000 1.048 234 K CA 1.367 57.608 56.287 -0.076 0.000 0.928 234 K CB -0.292 32.186 32.500 -0.037 0.000 0.713 234 K HN 0.376 nan 8.250 nan 0.000 0.442 235 G N 1.311 110.050 108.800 -0.101 0.000 2.432 235 G HA2 -0.200 3.767 3.960 0.013 0.000 0.219 235 G HA3 -0.200 3.767 3.960 0.013 0.000 0.219 235 G C 1.374 176.160 174.900 -0.189 0.000 1.135 235 G CA 0.454 45.474 45.100 -0.133 0.000 0.767 235 G HN 0.124 nan 8.290 nan 0.000 0.550 236 L N 0.068 121.175 121.223 -0.193 0.000 2.552 236 L HA 0.117 4.465 4.340 0.013 0.000 0.227 236 L C 2.232 179.016 176.870 -0.143 0.000 1.146 236 L CA 0.496 55.224 54.840 -0.186 0.000 0.858 236 L CB -0.029 41.911 42.059 -0.198 0.000 0.969 236 L HN 0.302 nan 8.230 nan 0.000 0.451 237 E N -0.423 119.697 120.200 -0.132 0.000 2.472 237 E HA 0.005 4.363 4.350 0.013 0.000 0.196 237 E C 0.241 176.775 176.600 -0.111 0.000 1.033 237 E CA -0.098 56.244 56.400 -0.097 0.000 0.886 237 E CB 0.299 29.957 29.700 -0.070 0.000 0.944 237 E HN 0.524 nan 8.360 nan 0.000 0.492 238 Q N 1.437 121.102 119.800 -0.225 0.000 2.664 238 Q HA 0.047 4.395 4.340 0.013 0.000 0.223 238 Q C 0.570 176.393 176.000 -0.295 0.000 1.298 238 Q CA 0.211 55.727 55.803 -0.479 0.000 0.965 238 Q CB 0.055 28.142 28.738 -1.086 0.000 1.510 238 Q HN 0.154 nan 8.270 nan 0.000 0.567 239 T N -3.698 110.827 114.554 -0.049 0.000 3.054 239 T HA -0.003 4.355 4.350 0.013 0.000 0.255 239 T C 0.458 175.226 174.700 0.114 0.000 1.035 239 T CA -0.404 61.709 62.100 0.022 0.000 0.941 239 T CB 0.337 69.210 68.868 0.009 0.000 1.026 239 T HN 0.242 nan 8.240 nan 0.000 0.533 240 D N 3.974 124.507 120.400 0.222 0.000 2.344 240 D HA 0.115 4.763 4.640 0.013 0.000 0.253 240 D C -1.229 175.201 176.300 0.216 0.000 1.255 240 D CA -1.790 52.321 54.000 0.184 0.000 0.894 240 D CB 1.719 42.595 40.800 0.127 0.000 1.067 240 D HN 0.144 nan 8.370 nan 0.000 0.492 241 P HA -0.054 nan 4.420 nan 0.000 0.234 241 P C 0.360 177.714 177.300 0.089 0.000 1.167 241 P CA 0.419 63.598 63.100 0.132 0.000 0.763 241 P CB 0.522 32.279 31.700 0.096 0.000 0.835 242 N N -0.488 118.240 118.700 0.048 0.000 2.236 242 N HA 0.099 4.846 4.740 0.013 0.000 0.196 242 N C 0.379 175.856 175.510 -0.056 0.000 1.114 242 N CA 0.126 53.179 53.050 0.006 0.000 0.859 242 N CB 0.683 39.171 38.487 0.002 0.000 0.982 242 N HN 0.183 nan 8.380 nan 0.000 0.493 243 I N 1.280 121.769 120.570 -0.135 0.000 2.359 243 I HA 0.099 4.277 4.170 0.013 0.000 0.294 243 I C 0.117 175.977 176.117 -0.429 0.000 0.987 243 I CA -0.814 60.251 61.300 -0.393 0.000 1.225 243 I CB 1.430 38.926 38.000 -0.840 0.000 1.366 243 I HN -0.141 nan 8.210 nan 0.000 0.466 244 D N 5.601 125.837 120.400 -0.273 0.000 2.494 244 D HA 0.131 4.779 4.640 0.013 0.000 0.217 244 D C 0.672 176.853 176.300 -0.198 0.000 1.153 244 D CA -0.051 53.866 54.000 -0.137 0.000 0.954 244 D CB 0.267 41.086 40.800 0.032 0.000 1.034 244 D HN 0.298 nan 8.370 nan 0.000 0.518 245 Y N 2.264 122.371 120.300 -0.322 0.000 2.200 245 Y HA -0.130 4.428 4.550 0.013 0.000 0.290 245 Y C 2.335 178.031 175.900 -0.340 0.000 1.137 245 Y CA 0.895 58.785 58.100 -0.351 0.000 1.163 245 Y CB -0.328 37.858 38.460 -0.457 0.000 0.988 245 Y HN 0.268 nan 8.280 nan 0.000 0.518 246 K N 0.525 120.586 120.400 -0.564 0.000 2.059 246 K HA -0.232 4.096 4.320 0.013 0.000 0.212 246 K C 0.610 177.002 176.600 -0.346 0.000 1.050 246 K CA 1.965 58.003 56.287 -0.416 0.000 0.927 246 K CB -0.799 31.432 32.500 -0.448 0.000 0.714 246 K HN 0.467 nan 8.250 nan 0.000 0.447 247 Y N -0.950 119.387 120.300 0.061 0.000 2.681 247 Y HA 0.228 4.786 4.550 0.013 0.000 0.267 247 Y C 1.008 177.015 175.900 0.178 0.000 1.166 247 Y CA -0.708 57.475 58.100 0.139 0.000 1.209 247 Y CB -0.174 38.367 38.460 0.134 0.000 1.161 247 Y HN -0.008 nan 8.280 nan 0.000 0.534 248 F N 1.693 121.699 119.950 0.094 0.000 2.051 248 F HA -0.244 4.291 4.527 0.013 0.000 0.296 248 F C 1.890 177.733 175.800 0.070 0.000 1.122 248 F CA 1.959 59.983 58.000 0.040 0.000 1.201 248 F CB -0.199 38.791 39.000 -0.016 0.000 0.978 248 F HN 0.062 nan 8.300 nan 0.000 0.472 249 D N -1.079 119.390 120.400 0.115 0.000 2.190 249 D HA -0.266 4.382 4.640 0.013 0.000 0.200 249 D C 2.021 178.327 176.300 0.010 0.000 0.992 249 D CA 1.592 55.602 54.000 0.016 0.000 0.854 249 D CB -0.679 40.206 40.800 0.142 0.000 0.936 249 D HN 0.438 nan 8.370 nan 0.000 0.462 250 Y N 1.695 121.988 120.300 -0.012 0.000 2.263 250 Y HA -0.047 4.511 4.550 0.013 0.000 0.292 250 Y C 0.949 176.807 175.900 -0.069 0.000 1.130 250 Y CA 1.036 59.140 58.100 0.007 0.000 1.179 250 Y CB 0.036 38.563 38.460 0.112 0.000 0.998 250 Y HN -0.242 nan 8.280 nan 0.000 0.532 251 K N 1.433 121.713 120.400 -0.199 0.000 3.233 251 K HA 0.082 4.410 4.320 0.013 0.000 0.283 251 K C 0.656 176.997 176.600 -0.432 0.000 1.209 251 K CA 0.192 56.270 56.287 -0.348 0.000 1.197 251 K CB 0.029 32.424 32.500 -0.175 0.000 1.431 251 K HN 0.420 nan 8.250 nan 0.000 0.326 252 R N -1.077 119.160 120.500 -0.437 0.000 2.650 252 R HA 0.064 4.412 4.340 0.013 0.000 0.212 252 R C 0.318 176.425 176.300 -0.323 0.000 0.904 252 R CA 0.370 56.256 56.100 -0.357 0.000 1.021 252 R CB 1.116 31.243 30.300 -0.288 0.000 1.519 252 R HN 0.028 nan 8.270 nan 0.000 0.639 253 T N 0.231 114.572 114.554 -0.355 0.000 3.769 253 T HA 0.128 4.486 4.350 0.013 0.000 0.317 253 T C -0.890 173.675 174.700 -0.224 0.000 0.931 253 T CA -0.442 61.505 62.100 -0.256 0.000 1.005 253 T CB 0.205 69.011 68.868 -0.104 0.000 1.202 253 T HN 0.226 nan 8.240 nan 0.000 0.501 254 H N 0.590 119.430 119.070 -0.382 0.000 2.677 254 H HA -0.178 4.385 4.556 0.013 0.000 0.321 254 H C 0.441 175.616 175.328 -0.253 0.000 1.171 254 H CA 2.021 57.784 56.048 -0.476 0.000 1.139 254 H CB -2.069 27.583 29.762 -0.184 0.000 1.515 254 H HN 1.048 nan 8.280 nan 0.000 0.423 255 H N 0.000 118.959 119.070 -0.185 0.000 2.539 255 H HA 0.000 4.564 4.556 0.013 0.000 0.296 255 H CA 0.000 nan 56.048 nan 0.000 1.023 255 H CB 0.000 nan 29.762 nan 0.000 1.292 255 H HN 0.000 nan 8.280 nan 0.000 0.496