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 1ngw_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPKF MSTTVGDRVS ITcKASQNVG TPVAWYQQKP GQSPKLLIYS DATA SEQUENCE ASNRYTGVPD RFTGSGSGTD FTLTISNMQS EDLADYFcQQ YSSYPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RNE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.594 176.600 -0.010 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 L N 2.800 124.015 121.223 -0.014 0.000 3.516 2 L HA -0.144 4.196 4.340 -0.000 0.000 0.541 2 L C 0.117 176.977 176.870 -0.017 0.000 1.005 2 L CA 1.072 55.901 54.840 -0.019 0.000 1.063 2 L CB -1.507 40.526 42.059 -0.044 0.000 0.909 2 L HN 0.374 nan 8.230 nan 0.000 0.647 3 V N 2.167 122.083 119.914 0.003 0.000 2.421 3 V HA 0.230 4.350 4.120 -0.000 0.000 0.271 3 V C 0.956 177.060 176.094 0.018 0.000 1.031 3 V CA -0.533 61.775 62.300 0.014 0.000 1.032 3 V CB 0.733 32.572 31.823 0.026 0.000 1.009 3 V HN 0.536 nan 8.190 nan 0.000 0.477 4 M N 5.872 125.479 119.600 0.011 0.000 2.201 4 M HA 0.260 4.740 4.480 -0.000 0.000 0.345 4 M C 0.501 176.829 176.300 0.046 0.000 1.352 4 M CA 0.189 55.496 55.300 0.012 0.000 1.218 4 M CB 0.883 33.464 32.600 -0.031 0.000 1.512 4 M HN 0.960 nan 8.290 nan 0.000 0.447 5 T N 1.444 116.034 114.554 0.061 0.000 2.771 5 T HA 0.444 4.794 4.350 -0.000 0.000 0.291 5 T C -0.292 174.462 174.700 0.091 0.000 0.954 5 T CA -0.679 61.463 62.100 0.071 0.000 1.045 5 T CB 1.764 70.672 68.868 0.067 0.000 0.917 5 T HN 0.691 nan 8.240 nan 0.000 0.484 6 Q N 2.277 122.131 119.800 0.090 0.000 2.282 6 Q HA 0.572 4.912 4.340 -0.000 0.000 0.260 6 Q C -1.136 174.924 176.000 0.099 0.000 0.964 6 Q CA -0.618 55.256 55.803 0.117 0.000 0.880 6 Q CB 1.456 30.256 28.738 0.104 0.000 1.286 6 Q HN 0.869 nan 8.270 nan 0.000 0.445 7 T N 4.944 119.570 114.554 0.120 0.000 2.933 7 T HA 0.498 4.848 4.350 -0.000 0.000 0.305 7 T C -2.603 172.147 174.700 0.083 0.000 1.092 7 T CA -1.031 61.123 62.100 0.090 0.000 1.008 7 T CB 1.770 70.687 68.868 0.083 0.000 1.102 7 T HN 0.514 nan 8.240 nan 0.000 0.469 8 P HA 0.422 nan 4.420 nan 0.000 0.302 8 P C 0.439 177.767 177.300 0.046 0.000 1.307 8 P CA -0.375 62.767 63.100 0.070 0.000 0.754 8 P CB 1.385 33.135 31.700 0.083 0.000 1.298 9 K N -1.431 119.014 120.400 0.074 0.000 2.166 9 K HA 0.217 4.537 4.320 -0.000 0.000 0.201 9 K C -0.148 176.303 176.600 -0.249 0.000 1.052 9 K CA 1.079 57.344 56.287 -0.037 0.000 0.969 9 K CB -0.065 32.525 32.500 0.150 0.000 0.761 9 K HN 0.340 nan 8.250 nan 0.000 0.459 10 F N 0.108 120.083 119.950 0.042 0.000 2.579 10 F HA 0.385 4.912 4.527 -0.000 0.000 0.325 10 F C -0.244 175.586 175.800 0.050 0.000 1.162 10 F CA -1.048 56.983 58.000 0.051 0.000 0.946 10 F CB 1.610 40.641 39.000 0.053 0.000 1.211 10 F HN -0.154 nan 8.300 nan 0.000 0.447 11 M N 2.063 121.777 119.600 0.189 0.000 2.823 11 M HA 0.791 5.271 4.480 -0.000 0.000 0.282 11 M C -0.691 175.694 176.300 0.141 0.000 1.177 11 M CA -0.571 54.807 55.300 0.129 0.000 0.871 11 M CB 2.008 34.645 32.600 0.061 0.000 1.595 11 M HN 0.330 nan 8.290 nan 0.000 0.524 12 S N 0.564 116.325 115.700 0.101 0.000 2.428 12 S HA 0.535 5.005 4.470 -0.000 0.000 0.269 12 S C -1.046 173.595 174.600 0.068 0.000 1.026 12 S CA -0.180 58.085 58.200 0.108 0.000 1.019 12 S CB -0.044 63.241 63.200 0.141 0.000 1.191 12 S HN 1.061 nan 8.310 nan 0.000 0.429 13 T N 1.483 116.062 114.554 0.042 0.000 2.905 13 T HA 0.813 5.163 4.350 -0.000 0.000 0.283 13 T C 0.046 174.748 174.700 0.003 0.000 1.031 13 T CA -0.644 61.463 62.100 0.012 0.000 1.002 13 T CB 1.474 70.330 68.868 -0.019 0.000 1.200 13 T HN 0.458 nan 8.240 nan 0.000 0.560 14 T N 0.961 115.506 114.554 -0.013 0.000 2.944 14 T HA 0.530 4.880 4.350 -0.000 0.000 0.284 14 T C 0.032 174.707 174.700 -0.041 0.000 1.010 14 T CA -0.702 61.382 62.100 -0.027 0.000 1.025 14 T CB 1.233 70.089 68.868 -0.019 0.000 1.079 14 T HN 0.642 nan 8.240 nan 0.000 0.516 15 V N 2.058 121.942 119.914 -0.050 0.000 2.493 15 V HA 0.393 4.513 4.120 -0.000 0.000 0.292 15 V C 1.583 177.649 176.094 -0.047 0.000 1.016 15 V CA 1.132 63.402 62.300 -0.051 0.000 1.097 15 V CB -0.313 31.479 31.823 -0.051 0.000 0.947 15 V HN 1.284 nan 8.190 nan 0.000 0.479 16 G N 3.570 112.337 108.800 -0.054 0.000 2.232 16 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 16 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 16 G C 0.024 174.890 174.900 -0.058 0.000 0.996 16 G CA 0.199 45.267 45.100 -0.053 0.000 0.626 16 G HN 0.771 nan 8.290 nan 0.000 0.509 17 D N 0.563 120.929 120.400 -0.056 0.000 2.377 17 D HA 0.598 5.238 4.640 -0.000 0.000 0.245 17 D C 1.034 177.287 176.300 -0.078 0.000 1.196 17 D CA -0.309 53.658 54.000 -0.055 0.000 0.962 17 D CB 0.366 41.141 40.800 -0.041 0.000 1.127 17 D HN 0.624 nan 8.370 nan 0.000 0.471 18 R N -0.015 120.437 120.500 -0.079 0.000 2.604 18 R HA 0.656 4.996 4.340 -0.000 0.000 0.287 18 R C -1.469 174.767 176.300 -0.108 0.000 0.970 18 R CA -0.893 55.142 56.100 -0.107 0.000 0.946 18 R CB 1.220 31.462 30.300 -0.098 0.000 1.127 18 R HN 0.168 nan 8.270 nan 0.000 0.473 19 V N 1.584 121.410 119.914 -0.148 0.000 2.628 19 V HA 0.445 4.565 4.120 -0.000 0.000 0.306 19 V C -0.437 175.559 176.094 -0.163 0.000 1.045 19 V CA -0.746 61.467 62.300 -0.146 0.000 0.905 19 V CB 2.008 33.719 31.823 -0.186 0.000 0.997 19 V HN 0.897 nan 8.190 nan 0.000 0.436 20 S N 4.562 120.187 115.700 -0.125 0.000 2.647 20 S HA 0.719 5.189 4.470 -0.000 0.000 0.300 20 S C -0.719 173.820 174.600 -0.102 0.000 1.129 20 S CA -0.357 57.769 58.200 -0.124 0.000 1.029 20 S CB 1.153 64.304 63.200 -0.081 0.000 1.007 20 S HN 0.537 nan 8.310 nan 0.000 0.484 21 I N 2.738 123.221 120.570 -0.145 0.000 2.465 21 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 21 I C -0.273 175.860 176.117 0.027 0.000 1.014 21 I CA -0.422 60.840 61.300 -0.063 0.000 1.093 21 I CB 2.316 40.253 38.000 -0.106 0.000 1.267 21 I HN 0.449 nan 8.210 nan 0.000 0.431 22 T N 3.662 118.307 114.554 0.151 0.000 2.888 22 T HA 0.407 4.757 4.350 -0.000 0.000 0.284 22 T C -0.963 173.944 174.700 0.345 0.000 1.017 22 T CA -0.554 61.687 62.100 0.235 0.000 1.022 22 T CB 1.844 70.794 68.868 0.136 0.000 1.013 22 T HN 0.600 nan 8.240 nan 0.000 0.465 23 c N 3.200 122.045 118.600 0.410 0.000 2.432 23 c HA 0.535 5.105 4.570 -0.000 0.000 0.334 23 c C -0.731 173.530 174.090 0.284 0.000 1.155 23 c CA -0.843 55.673 56.329 0.311 0.000 1.335 23 c CB -0.126 42.522 42.510 0.229 0.000 1.964 23 c HN 0.890 nan 8.230 nan 0.000 0.444 24 K N 4.025 124.537 120.400 0.187 0.000 2.159 24 K HA 0.729 5.049 4.320 -0.000 0.000 0.266 24 K C -0.026 176.657 176.600 0.138 0.000 0.975 24 K CA -0.180 56.205 56.287 0.163 0.000 0.865 24 K CB 1.891 34.453 32.500 0.104 0.000 1.087 24 K HN 0.743 nan 8.250 nan 0.000 0.446 25 A N 0.930 123.845 122.820 0.158 0.000 2.264 25 A HA 0.257 4.577 4.320 -0.000 0.000 0.304 25 A C 0.833 178.459 177.584 0.070 0.000 1.100 25 A CA -0.491 51.611 52.037 0.108 0.000 0.839 25 A CB 0.560 19.649 19.000 0.148 0.000 1.121 25 A HN 0.785 nan 8.150 nan 0.000 0.496 26 S N -0.872 114.855 115.700 0.044 0.000 2.548 26 S HA 0.223 4.693 4.470 -0.000 0.000 0.215 26 S C 0.311 174.928 174.600 0.028 0.000 0.976 26 S CA 0.347 58.567 58.200 0.033 0.000 0.908 26 S CB -0.360 62.854 63.200 0.024 0.000 0.781 26 S HN 0.908 nan 8.310 nan 0.000 0.519 27 Q N 0.145 119.964 119.800 0.032 0.000 2.527 27 Q HA 0.367 4.707 4.340 -0.000 0.000 0.280 27 Q C -1.728 174.295 176.000 0.038 0.000 0.977 27 Q CA -0.955 54.863 55.803 0.026 0.000 0.837 27 Q CB 0.282 29.028 28.738 0.012 0.000 1.454 27 Q HN 0.035 nan 8.270 nan 0.000 0.387 28 N N 0.360 119.081 118.700 0.034 0.000 2.357 28 N HA 0.046 4.786 4.740 -0.000 0.000 0.257 28 N C 0.652 176.186 175.510 0.039 0.000 1.250 28 N CA 0.791 53.870 53.050 0.047 0.000 0.862 28 N CB 1.208 39.710 38.487 0.025 0.000 1.066 28 N HN 0.579 nan 8.380 nan 0.000 0.468 29 V N 0.939 120.899 119.914 0.076 0.000 2.908 29 V HA 0.627 4.747 4.120 -0.000 0.000 0.240 29 V C 1.305 177.400 176.094 0.002 0.000 1.117 29 V CA 1.047 63.350 62.300 0.005 0.000 1.133 29 V CB -0.686 31.104 31.823 -0.055 0.000 0.857 29 V HN 0.853 nan 8.190 nan 0.000 0.478 30 G N 1.291 110.150 108.800 0.098 0.000 2.433 30 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.211 30 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.211 30 G C 0.816 175.797 174.900 0.134 0.000 1.214 30 G CA 0.858 45.998 45.100 0.068 0.000 1.271 30 G HN 1.242 nan 8.290 nan 0.000 0.503 31 T N -1.425 113.143 114.554 0.022 0.000 2.959 31 T HA 0.390 4.740 4.350 -0.000 0.000 0.254 31 T C -1.969 172.647 174.700 -0.140 0.000 1.003 31 T CA 0.824 62.943 62.100 0.032 0.000 0.950 31 T CB 0.747 69.626 68.868 0.019 0.000 1.090 31 T HN 0.393 nan 8.240 nan 0.000 0.503 32 P HA 0.358 nan 4.420 nan 0.000 0.237 32 P C -0.777 175.985 177.300 -0.897 0.000 1.701 32 P CA 0.188 62.734 63.100 -0.924 0.000 0.955 32 P CB -0.207 30.862 31.700 -1.052 0.000 1.937 33 V N 0.795 120.440 119.914 -0.449 0.000 2.815 33 V HA 0.845 4.965 4.120 -0.000 0.000 0.314 33 V C 0.253 176.323 176.094 -0.039 0.000 1.064 33 V CA -0.755 61.301 62.300 -0.407 0.000 0.952 33 V CB 2.033 33.288 31.823 -0.946 0.000 1.020 33 V HN 0.230 nan 8.190 nan 0.000 0.439 34 A N 2.402 125.160 122.820 -0.103 0.000 2.569 34 A HA 0.949 5.269 4.320 -0.000 0.000 0.290 34 A C -2.358 175.043 177.584 -0.304 0.000 1.136 34 A CA -0.606 51.406 52.037 -0.041 0.000 0.710 34 A CB 1.575 20.582 19.000 0.011 0.000 1.303 34 A HN 0.761 nan 8.150 nan 0.000 0.413 35 W N -0.793 120.453 121.300 -0.090 0.000 3.022 35 W HA 0.693 5.353 4.660 -0.000 0.000 0.335 35 W C -1.493 174.925 176.519 -0.168 0.000 1.133 35 W CA -0.040 57.338 57.345 0.056 0.000 1.219 35 W CB 1.544 31.080 29.460 0.128 0.000 1.409 35 W HN 0.610 nan 8.180 nan 0.000 0.507 36 Y N 0.813 121.366 120.300 0.421 0.000 2.536 36 Y HA 0.462 5.012 4.550 -0.000 0.000 0.347 36 Y C -0.199 175.839 175.900 0.229 0.000 1.000 36 Y CA -1.594 56.650 58.100 0.240 0.000 1.051 36 Y CB 2.140 40.676 38.460 0.127 0.000 1.259 36 Y HN 0.317 nan 8.280 nan 0.000 0.468 37 Q N 2.454 122.364 119.800 0.184 0.000 2.331 37 Q HA 0.363 4.703 4.340 -0.000 0.000 0.267 37 Q C -1.560 174.384 176.000 -0.094 0.000 1.006 37 Q CA -0.850 54.869 55.803 -0.140 0.000 0.818 37 Q CB 1.860 30.476 28.738 -0.204 0.000 1.276 37 Q HN 0.849 nan 8.270 nan 0.000 0.450 38 Q N 4.218 123.943 119.800 -0.124 0.000 2.339 38 Q HA 0.341 4.681 4.340 -0.000 0.000 0.268 38 Q C -1.287 174.663 176.000 -0.083 0.000 1.027 38 Q CA -0.509 55.261 55.803 -0.054 0.000 0.759 38 Q CB 1.255 30.012 28.738 0.032 0.000 1.244 38 Q HN 0.473 nan 8.270 nan 0.000 0.464 39 K N 4.143 124.501 120.400 -0.069 0.000 2.154 39 K HA 0.348 4.668 4.320 -0.000 0.000 0.264 39 K C -2.272 174.318 176.600 -0.018 0.000 1.008 39 K CA -1.807 54.454 56.287 -0.044 0.000 0.937 39 K CB 0.673 33.157 32.500 -0.027 0.000 1.002 39 K HN 0.523 nan 8.250 nan 0.000 0.469 40 P HA -0.136 nan 4.420 nan 0.000 0.261 40 P C 0.484 177.785 177.300 0.001 0.000 1.183 40 P CA 0.902 64.009 63.100 0.012 0.000 0.761 40 P CB 0.674 32.391 31.700 0.029 0.000 0.785 41 G N 3.245 112.042 108.800 -0.005 0.000 3.146 41 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.242 41 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.242 41 G C 0.060 174.944 174.900 -0.026 0.000 1.853 41 G CA 0.120 45.212 45.100 -0.013 0.000 1.465 41 G HN 0.780 nan 8.290 nan 0.000 0.537 42 Q N 1.598 121.381 119.800 -0.028 0.000 2.726 42 Q HA 0.464 4.804 4.340 -0.000 0.000 0.242 42 Q C 1.010 176.977 176.000 -0.055 0.000 1.130 42 Q CA 0.654 56.434 55.803 -0.038 0.000 1.031 42 Q CB 0.282 29.002 28.738 -0.032 0.000 1.326 42 Q HN 1.296 nan 8.270 nan 0.000 0.572 43 S N -0.080 115.579 115.700 -0.068 0.000 2.652 43 S HA 0.502 4.972 4.470 -0.000 0.000 0.267 43 S C -2.329 172.214 174.600 -0.095 0.000 1.201 43 S CA -1.176 56.964 58.200 -0.099 0.000 0.996 43 S CB 0.285 63.422 63.200 -0.107 0.000 1.054 43 S HN 0.559 nan 8.310 nan 0.000 0.561 44 P HA 0.444 nan 4.420 nan 0.000 0.274 44 P C -1.129 176.164 177.300 -0.011 0.000 1.237 44 P CA -0.415 62.636 63.100 -0.081 0.000 0.793 44 P CB 0.331 31.915 31.700 -0.193 0.000 0.977 45 K N 1.220 121.647 120.400 0.045 0.000 2.345 45 K HA 0.458 4.778 4.320 -0.000 0.000 0.255 45 K C -0.929 175.698 176.600 0.045 0.000 0.934 45 K CA -0.835 55.460 56.287 0.013 0.000 0.801 45 K CB 1.146 33.630 32.500 -0.027 0.000 1.137 45 K HN 0.249 nan 8.250 nan 0.000 0.424 46 L N 4.245 125.421 121.223 -0.078 0.000 2.416 46 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 46 L C -0.222 176.542 176.870 -0.177 0.000 1.161 46 L CA 0.669 55.355 54.840 -0.257 0.000 0.845 46 L CB 0.178 41.969 42.059 -0.446 0.000 1.119 46 L HN 0.828 nan 8.230 nan 0.000 0.464 47 L N 4.732 125.873 121.223 -0.136 0.000 2.515 47 L HA 0.387 4.727 4.340 -0.000 0.000 0.202 47 L C 0.038 176.956 176.870 0.081 0.000 1.056 47 L CA 0.105 54.919 54.840 -0.042 0.000 0.847 47 L CB 0.400 42.421 42.059 -0.063 0.000 1.131 47 L HN 0.474 nan 8.230 nan 0.000 0.484 48 I N -0.456 120.183 120.570 0.115 0.000 2.607 48 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 48 I C -1.352 174.901 176.117 0.226 0.000 1.129 48 I CA -0.816 60.601 61.300 0.195 0.000 1.042 48 I CB 2.339 40.464 38.000 0.209 0.000 1.242 48 I HN -0.052 nan 8.210 nan 0.000 0.421 49 Y N 2.496 122.858 120.300 0.102 0.000 2.630 49 Y HA 0.626 5.176 4.550 -0.000 0.000 0.337 49 Y C 0.843 176.857 175.900 0.190 0.000 1.051 49 Y CA -2.077 56.099 58.100 0.126 0.000 1.121 49 Y CB 0.975 39.481 38.460 0.078 0.000 1.299 49 Y HN 0.567 nan 8.280 nan 0.000 0.498 50 S N 0.189 116.055 115.700 0.277 0.000 3.581 50 S HA -0.171 4.299 4.470 -0.000 0.000 0.354 50 S C 1.076 175.696 174.600 0.032 0.000 1.059 50 S CA 1.397 59.654 58.200 0.094 0.000 1.060 50 S CB -1.718 61.484 63.200 0.003 0.000 0.908 50 S HN 2.447 nan 8.310 nan 0.000 0.475 51 A N -1.266 121.619 122.820 0.107 0.000 3.292 51 A HA -0.350 3.970 4.320 -0.000 0.000 0.241 51 A C 1.739 179.437 177.584 0.191 0.000 0.569 51 A CA 2.674 54.842 52.037 0.218 0.000 1.149 51 A CB -2.567 16.603 19.000 0.284 0.000 1.321 51 A HN 2.186 nan 8.150 nan 0.000 0.679 52 S N -1.745 113.984 115.700 0.049 0.000 2.684 52 S HA 0.259 4.728 4.470 -0.000 0.000 0.268 52 S C 0.096 174.649 174.600 -0.079 0.000 1.075 52 S CA 0.373 58.580 58.200 0.012 0.000 1.184 52 S CB -0.074 63.137 63.200 0.019 0.000 1.129 52 S HN 0.605 nan 8.310 nan 0.000 0.630 53 N N 2.687 121.236 118.700 -0.251 0.000 2.530 53 N HA 0.341 5.081 4.740 -0.000 0.000 0.273 53 N C -0.429 174.938 175.510 -0.238 0.000 1.173 53 N CA -0.035 52.800 53.050 -0.358 0.000 0.967 53 N CB 0.405 38.424 38.487 -0.780 0.000 1.109 53 N HN 0.344 nan 8.380 nan 0.000 0.453 54 R N 0.917 121.405 120.500 -0.021 0.000 2.428 54 R HA 0.210 4.550 4.340 -0.000 0.000 0.294 54 R C -0.442 176.040 176.300 0.304 0.000 1.000 54 R CA -0.687 55.490 56.100 0.128 0.000 0.960 54 R CB 0.812 31.172 30.300 0.100 0.000 1.076 54 R HN 0.508 nan 8.270 nan 0.000 0.475 55 Y N 1.679 122.118 120.300 0.232 0.000 2.397 55 Y HA -0.051 4.499 4.550 -0.000 0.000 0.335 55 Y C 0.726 176.687 175.900 0.102 0.000 1.213 55 Y CA 0.118 58.339 58.100 0.202 0.000 1.391 55 Y CB 0.812 39.319 38.460 0.078 0.000 1.293 55 Y HN 0.640 nan 8.280 nan 0.000 0.557 56 T N 2.635 116.887 114.554 -0.502 0.000 2.905 56 T HA 0.342 4.692 4.350 -0.000 0.000 0.299 56 T C 1.048 175.662 174.700 -0.143 0.000 1.024 56 T CA 0.816 62.730 62.100 -0.310 0.000 1.151 56 T CB -0.200 68.429 68.868 -0.397 0.000 0.987 56 T HN 1.493 nan 8.240 nan 0.000 0.535 57 G N 2.701 111.481 108.800 -0.033 0.000 2.399 57 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 57 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 57 G C 0.173 175.108 174.900 0.057 0.000 1.096 57 G CA -0.203 44.911 45.100 0.024 0.000 0.650 57 G HN 1.286 nan 8.290 nan 0.000 0.512 58 V N 5.068 125.026 119.914 0.074 0.000 2.493 58 V HA 0.324 4.444 4.120 -0.000 0.000 0.292 58 V C -0.840 175.325 176.094 0.119 0.000 1.016 58 V CA -0.297 62.039 62.300 0.060 0.000 1.097 58 V CB 0.565 32.407 31.823 0.031 0.000 0.947 58 V HN 0.463 nan 8.190 nan 0.000 0.479 59 P HA 0.075 nan 4.420 nan 0.000 0.268 59 P C 0.302 177.738 177.300 0.226 0.000 1.205 59 P CA -0.233 62.987 63.100 0.201 0.000 0.771 59 P CB 0.664 32.496 31.700 0.220 0.000 0.858 60 D N 3.143 123.617 120.400 0.123 0.000 2.393 60 D HA -0.219 4.421 4.640 -0.000 0.000 0.220 60 D C 1.463 177.797 176.300 0.056 0.000 0.974 60 D CA 1.049 55.099 54.000 0.084 0.000 0.931 60 D CB -0.554 40.271 40.800 0.042 0.000 0.889 60 D HN 0.557 nan 8.370 nan 0.000 0.512 61 R N -0.471 120.050 120.500 0.035 0.000 2.235 61 R HA 0.015 4.355 4.340 -0.000 0.000 0.213 61 R C 0.081 176.251 176.300 -0.217 0.000 1.059 61 R CA 0.179 56.207 56.100 -0.119 0.000 0.997 61 R CB -0.558 29.615 30.300 -0.212 0.000 0.884 61 R HN 0.046 nan 8.270 nan 0.000 0.462 62 F N 1.463 121.392 119.950 -0.034 0.000 2.411 62 F HA 0.315 4.842 4.527 -0.000 0.000 0.350 62 F C 0.032 175.790 175.800 -0.070 0.000 1.114 62 F CA -0.164 57.799 58.000 -0.061 0.000 1.135 62 F CB 1.977 40.967 39.000 -0.017 0.000 1.120 62 F HN -0.174 nan 8.300 nan 0.000 0.495 63 T N 2.447 117.016 114.554 0.026 0.000 2.881 63 T HA 0.582 4.932 4.350 -0.000 0.000 0.290 63 T C -0.084 174.569 174.700 -0.077 0.000 1.000 63 T CA -0.851 61.239 62.100 -0.017 0.000 0.978 63 T CB 1.514 70.354 68.868 -0.048 0.000 0.997 63 T HN 0.785 nan 8.240 nan 0.000 0.443 64 G N 1.790 110.570 108.800 -0.033 0.000 2.372 64 G HA2 0.640 4.600 3.960 -0.000 0.000 0.323 64 G HA3 0.640 4.600 3.960 -0.000 0.000 0.323 64 G C -0.224 174.705 174.900 0.048 0.000 1.152 64 G CA -0.481 44.608 45.100 -0.020 0.000 0.906 64 G HN 0.834 nan 8.290 nan 0.000 0.460 65 S N 0.670 116.417 115.700 0.078 0.000 2.998 65 S HA 0.916 5.386 4.470 -0.000 0.000 0.321 65 S C 0.428 175.087 174.600 0.098 0.000 1.171 65 S CA -0.078 58.163 58.200 0.068 0.000 0.882 65 S CB 1.011 64.214 63.200 0.006 0.000 1.301 65 S HN 2.457 nan 8.310 nan 0.000 0.629 66 G N -0.179 108.620 108.800 -0.003 0.000 2.856 66 G HA2 0.279 4.239 3.960 -0.000 0.000 0.674 66 G HA3 0.279 4.239 3.960 -0.000 0.000 0.674 66 G C -0.283 174.478 174.900 -0.231 0.000 1.519 66 G CA -0.034 44.992 45.100 -0.123 0.000 0.940 66 G HN 1.728 nan 8.290 nan 0.000 0.564 67 S N -0.784 114.656 115.700 -0.432 0.000 2.578 67 S HA 0.831 5.301 4.470 -0.000 0.000 0.272 67 S C 0.925 175.261 174.600 -0.439 0.000 1.145 67 S CA 1.283 59.222 58.200 -0.434 0.000 0.835 67 S CB 0.979 64.117 63.200 -0.102 0.000 1.104 67 S HN 2.995 nan 8.310 nan 0.000 0.458 68 G N 1.845 110.497 108.800 -0.247 0.000 5.064 68 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.277 68 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.277 68 G C 0.886 175.765 174.900 -0.035 0.000 1.580 68 G CA 1.194 46.234 45.100 -0.101 0.000 1.109 68 G HN 1.945 nan 8.290 nan 0.000 0.695 69 T N -2.670 111.784 114.554 -0.167 0.000 2.993 69 T HA 0.428 4.778 4.350 -0.000 0.000 0.260 69 T C -0.158 174.523 174.700 -0.031 0.000 0.939 69 T CA 1.129 63.250 62.100 0.035 0.000 0.886 69 T CB 0.990 69.877 68.868 0.031 0.000 1.209 69 T HN 0.365 nan 8.240 nan 0.000 0.518 70 D N 1.146 121.330 120.400 -0.360 0.000 2.344 70 D HA 0.653 5.293 4.640 -0.000 0.000 0.239 70 D C -1.281 174.696 176.300 -0.539 0.000 1.064 70 D CA -0.377 53.483 54.000 -0.233 0.000 0.829 70 D CB 1.056 41.787 40.800 -0.115 0.000 1.129 70 D HN 0.228 nan 8.370 nan 0.000 0.506 71 F N 0.242 120.283 119.950 0.153 0.000 2.579 71 F HA 0.669 5.196 4.527 -0.000 0.000 0.324 71 F C 0.716 176.721 175.800 0.342 0.000 1.058 71 F CA -0.827 57.325 58.000 0.254 0.000 0.944 71 F CB 2.331 41.519 39.000 0.314 0.000 1.245 71 F HN -0.003 nan 8.300 nan 0.000 0.477 72 T N 1.854 116.671 114.554 0.438 0.000 2.932 72 T HA 0.646 4.996 4.350 -0.000 0.000 0.318 72 T C -2.218 172.354 174.700 -0.213 0.000 1.265 72 T CA -0.510 61.674 62.100 0.139 0.000 1.036 72 T CB 1.314 70.205 68.868 0.039 0.000 1.209 72 T HN 0.635 nan 8.240 nan 0.000 0.484 73 L N 3.137 123.977 121.223 -0.638 0.000 2.365 73 L HA 0.865 5.205 4.340 -0.000 0.000 0.273 73 L C -0.561 176.046 176.870 -0.439 0.000 1.000 73 L CA 0.070 54.441 54.840 -0.782 0.000 0.819 73 L CB 2.328 43.524 42.059 -1.438 0.000 1.284 73 L HN 0.778 nan 8.230 nan 0.000 0.418 74 T N 5.522 119.896 114.554 -0.299 0.000 2.876 74 T HA 0.609 4.959 4.350 -0.000 0.000 0.289 74 T C -0.623 173.917 174.700 -0.267 0.000 1.014 74 T CA -0.208 61.746 62.100 -0.243 0.000 0.986 74 T CB 1.220 69.986 68.868 -0.170 0.000 1.021 74 T HN 0.413 nan 8.240 nan 0.000 0.458 75 I N 2.602 122.983 120.570 -0.316 0.000 2.359 75 I HA 0.230 4.400 4.170 -0.000 0.000 0.284 75 I C 1.259 177.194 176.117 -0.303 0.000 1.018 75 I CA -0.356 60.680 61.300 -0.441 0.000 1.173 75 I CB 1.652 39.352 38.000 -0.500 0.000 1.326 75 I HN 0.621 nan 8.210 nan 0.000 0.462 76 S N 3.892 119.430 115.700 -0.270 0.000 2.348 76 S HA -0.063 4.407 4.470 -0.000 0.000 0.221 76 S C 0.997 175.504 174.600 -0.156 0.000 1.033 76 S CA 1.279 59.373 58.200 -0.177 0.000 1.010 76 S CB -0.093 63.024 63.200 -0.138 0.000 0.891 76 S HN 0.627 nan 8.310 nan 0.000 0.442 77 N N 1.405 120.000 118.700 -0.175 0.000 2.918 77 N HA 0.273 5.013 4.740 -0.000 0.000 0.270 77 N C -0.829 174.595 175.510 -0.145 0.000 1.536 77 N CA -0.171 52.801 53.050 -0.130 0.000 0.877 77 N CB 0.812 39.241 38.487 -0.096 0.000 1.190 77 N HN 0.221 nan 8.380 nan 0.000 0.492 78 M N 1.930 121.439 119.600 -0.151 0.000 2.394 78 M HA -0.119 4.361 4.480 -0.000 0.000 0.394 78 M C -0.390 175.860 176.300 -0.083 0.000 1.611 78 M CA 0.996 56.216 55.300 -0.133 0.000 0.941 78 M CB -0.089 32.448 32.600 -0.105 0.000 2.094 78 M HN 0.249 nan 8.290 nan 0.000 0.485 79 Q N 3.123 122.885 119.800 -0.063 0.000 2.387 79 Q HA 0.294 4.634 4.340 -0.000 0.000 0.273 79 Q C 0.725 176.722 176.000 -0.004 0.000 1.089 79 Q CA -0.477 55.308 55.803 -0.030 0.000 0.824 79 Q CB 1.630 30.357 28.738 -0.017 0.000 1.367 79 Q HN 0.845 nan 8.270 nan 0.000 0.443 80 S N 1.205 116.897 115.700 -0.013 0.000 2.428 80 S HA -0.214 4.256 4.470 -0.000 0.000 0.240 80 S C 0.906 175.519 174.600 0.023 0.000 1.036 80 S CA 1.927 60.120 58.200 -0.011 0.000 1.009 80 S CB 0.071 63.253 63.200 -0.031 0.000 0.803 80 S HN 0.532 nan 8.310 nan 0.000 0.486 81 E N 0.904 121.129 120.200 0.042 0.000 2.516 81 E HA 0.034 4.384 4.350 -0.000 0.000 0.199 81 E C 0.782 177.467 176.600 0.141 0.000 1.069 81 E CA 0.465 56.910 56.400 0.075 0.000 0.876 81 E CB -0.041 29.704 29.700 0.076 0.000 0.843 81 E HN 0.503 nan 8.360 nan 0.000 0.530 82 D N -0.313 120.182 120.400 0.159 0.000 2.433 82 D HA 0.055 4.695 4.640 -0.000 0.000 0.211 82 D C 0.321 176.801 176.300 0.300 0.000 1.114 82 D CA -0.212 53.967 54.000 0.299 0.000 0.837 82 D CB 0.366 41.305 40.800 0.232 0.000 0.984 82 D HN 0.198 nan 8.370 nan 0.000 0.505 83 L N 1.403 122.724 121.223 0.164 0.000 2.584 83 L HA 0.275 4.615 4.340 -0.000 0.000 0.272 83 L C -0.048 176.897 176.870 0.125 0.000 1.195 83 L CA 0.256 55.177 54.840 0.134 0.000 0.920 83 L CB -0.057 42.034 42.059 0.053 0.000 1.173 83 L HN 0.043 nan 8.230 nan 0.000 0.489 84 A N 3.931 126.841 122.820 0.149 0.000 2.429 84 A HA 0.409 4.729 4.320 -0.000 0.000 0.295 84 A C -1.909 175.670 177.584 -0.008 0.000 1.032 84 A CA -0.750 51.287 52.037 0.001 0.000 0.572 84 A CB 0.328 19.222 19.000 -0.177 0.000 1.487 84 A HN 0.562 nan 8.150 nan 0.000 0.632 85 D N -0.330 119.981 120.400 -0.149 0.000 2.198 85 D HA 0.697 5.337 4.640 -0.000 0.000 0.247 85 D C -1.407 174.723 176.300 -0.283 0.000 1.010 85 D CA 0.557 54.494 54.000 -0.105 0.000 0.880 85 D CB 0.985 41.773 40.800 -0.020 0.000 1.209 85 D HN 0.376 nan 8.370 nan 0.000 0.451 86 Y N 0.376 120.627 120.300 -0.082 0.000 2.499 86 Y HA 0.575 5.125 4.550 -0.000 0.000 0.347 86 Y C -0.620 175.227 175.900 -0.089 0.000 0.987 86 Y CA -0.937 57.217 58.100 0.089 0.000 1.044 86 Y CB 1.594 40.152 38.460 0.163 0.000 1.245 86 Y HN 0.207 nan 8.280 nan 0.000 0.461 87 F N 1.212 121.429 119.950 0.446 0.000 2.565 87 F HA 0.542 5.069 4.527 -0.000 0.000 0.313 87 F C -0.458 175.541 175.800 0.332 0.000 1.091 87 F CA -1.032 57.162 58.000 0.324 0.000 0.915 87 F CB 1.500 40.582 39.000 0.137 0.000 1.208 87 F HN 0.515 nan 8.300 nan 0.000 0.453 88 c N 3.833 122.546 118.600 0.188 0.000 2.341 88 c HA 0.759 5.329 4.570 -0.000 0.000 0.338 88 c C -0.613 173.434 174.090 -0.071 0.000 1.257 88 c CA -0.097 55.947 56.329 -0.476 0.000 1.883 88 c CB 0.740 42.757 42.510 -0.822 0.000 2.334 88 c HN 0.936 nan 8.230 nan 0.000 0.524 89 Q N 3.305 123.003 119.800 -0.170 0.000 2.451 89 Q HA 0.498 4.838 4.340 -0.000 0.000 0.281 89 Q C -1.658 174.209 176.000 -0.222 0.000 1.099 89 Q CA -0.377 55.362 55.803 -0.107 0.000 0.806 89 Q CB 1.944 30.771 28.738 0.149 0.000 1.419 89 Q HN 0.867 nan 8.270 nan 0.000 0.427 90 Q N 2.597 122.251 119.800 -0.242 0.000 2.321 90 Q HA 0.203 4.543 4.340 -0.000 0.000 0.270 90 Q C -1.941 173.993 176.000 -0.111 0.000 1.032 90 Q CA -0.461 55.204 55.803 -0.229 0.000 0.784 90 Q CB 1.225 29.809 28.738 -0.257 0.000 1.264 90 Q HN 0.831 nan 8.270 nan 0.000 0.448 91 Y N 1.959 122.113 120.300 -0.243 0.000 2.629 91 Y HA 0.396 4.946 4.550 -0.000 0.000 0.282 91 Y C 0.307 176.065 175.900 -0.236 0.000 0.994 91 Y CA -0.049 57.914 58.100 -0.228 0.000 1.126 91 Y CB 0.095 38.462 38.460 -0.155 0.000 1.187 91 Y HN 0.475 nan 8.280 nan 0.000 0.600 92 S N -1.373 114.130 115.700 -0.328 0.000 2.499 92 S HA 0.278 4.748 4.470 -0.000 0.000 0.225 92 S C 0.564 174.989 174.600 -0.291 0.000 1.050 92 S CA 0.360 58.377 58.200 -0.306 0.000 0.928 92 S CB 0.197 63.240 63.200 -0.262 0.000 0.803 92 S HN 0.324 nan 8.310 nan 0.000 0.506 93 S N 0.109 115.639 115.700 -0.283 0.000 2.538 93 S HA 0.677 5.147 4.470 -0.000 0.000 0.288 93 S C -1.649 172.797 174.600 -0.256 0.000 1.108 93 S CA -0.692 57.353 58.200 -0.257 0.000 0.971 93 S CB 0.632 63.756 63.200 -0.126 0.000 1.041 93 S HN 0.277 nan 8.310 nan 0.000 0.483 94 Y N 3.884 124.166 120.300 -0.030 0.000 2.309 94 Y HA 0.411 4.961 4.550 -0.000 0.000 0.327 94 Y C -1.365 174.514 175.900 -0.034 0.000 1.172 94 Y CA -1.638 56.442 58.100 -0.033 0.000 1.280 94 Y CB 0.259 38.706 38.460 -0.022 0.000 1.234 94 Y HN 0.521 nan 8.280 nan 0.000 0.512 95 P HA 0.174 nan 4.420 nan 0.000 0.281 95 P C -1.046 176.287 177.300 0.055 0.000 1.249 95 P CA -0.562 62.634 63.100 0.161 0.000 0.810 95 P CB 1.159 32.900 31.700 0.069 0.000 1.008 96 L N 1.951 123.208 121.223 0.057 0.000 2.578 96 L HA 0.114 4.454 4.340 -0.000 0.000 0.279 96 L C 1.032 177.733 176.870 -0.281 0.000 1.227 96 L CA 1.512 56.269 54.840 -0.138 0.000 0.900 96 L CB -0.720 41.245 42.059 -0.157 0.000 1.144 96 L HN 0.456 nan 8.230 nan 0.000 0.496 97 T N 3.319 117.653 114.554 -0.367 0.000 2.887 97 T HA 0.672 5.022 4.350 -0.000 0.000 0.288 97 T C -0.569 173.826 174.700 -0.508 0.000 1.021 97 T CA -0.371 61.530 62.100 -0.330 0.000 1.000 97 T CB 1.115 69.896 68.868 -0.146 0.000 1.034 97 T HN 0.058 nan 8.240 nan 0.000 0.467 98 F N 0.436 120.369 119.950 -0.028 0.000 2.556 98 F HA 0.692 5.219 4.527 -0.000 0.000 0.327 98 F C 1.031 176.856 175.800 0.041 0.000 1.059 98 F CA -0.801 57.195 58.000 -0.006 0.000 0.953 98 F CB 1.347 40.326 39.000 -0.035 0.000 1.227 98 F HN 0.730 nan 8.300 nan 0.000 0.478 99 G N -0.214 108.759 108.800 0.288 0.000 2.528 99 G HA2 0.409 4.369 3.960 -0.000 0.000 0.289 99 G HA3 0.409 4.369 3.960 -0.000 0.000 0.289 99 G C 0.921 175.963 174.900 0.238 0.000 1.192 99 G CA -0.328 44.879 45.100 0.178 0.000 0.921 99 G HN 0.929 nan 8.290 nan 0.000 0.512 100 G N -1.153 107.725 108.800 0.131 0.000 2.586 100 G HA2 0.426 4.386 3.960 -0.000 0.000 0.215 100 G HA3 0.426 4.386 3.960 -0.000 0.000 0.215 100 G C 1.070 175.954 174.900 -0.027 0.000 1.128 100 G CA 1.035 46.196 45.100 0.102 0.000 0.774 100 G HN 1.998 nan 8.290 nan 0.000 0.543 101 G N -1.893 106.777 108.800 -0.217 0.000 2.716 101 G HA2 0.141 4.101 3.960 -0.000 0.000 0.686 101 G HA3 0.141 4.101 3.960 -0.000 0.000 0.686 101 G C -0.488 174.154 174.900 -0.429 0.000 1.337 101 G CA -0.338 44.289 45.100 -0.787 0.000 0.829 101 G HN 0.726 nan 8.290 nan 0.000 0.599 102 T N 1.417 115.746 114.554 -0.375 0.000 2.861 102 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 102 T C 0.021 174.615 174.700 -0.177 0.000 1.003 102 T CA -0.661 61.312 62.100 -0.212 0.000 0.977 102 T CB 2.042 70.891 68.868 -0.031 0.000 0.996 102 T HN 0.720 nan 8.240 nan 0.000 0.448 103 K N 2.208 122.462 120.400 -0.242 0.000 2.213 103 K HA 0.607 4.927 4.320 -0.000 0.000 0.270 103 K C -1.143 175.505 176.600 0.080 0.000 1.002 103 K CA -0.601 55.630 56.287 -0.092 0.000 0.868 103 K CB 0.751 33.142 32.500 -0.182 0.000 1.093 103 K HN 0.358 nan 8.250 nan 0.000 0.454 104 V N 5.271 125.286 119.914 0.168 0.000 2.313 104 V HA 0.249 4.369 4.120 -0.000 0.000 0.278 104 V C -0.085 176.113 176.094 0.174 0.000 1.017 104 V CA -0.810 61.598 62.300 0.180 0.000 0.823 104 V CB 0.882 32.837 31.823 0.221 0.000 1.010 104 V HN 0.811 nan 8.190 nan 0.000 0.443 105 E N 4.267 124.575 120.200 0.180 0.000 2.561 105 E HA 0.661 5.011 4.350 -0.000 0.000 0.254 105 E C -0.717 175.955 176.600 0.119 0.000 1.213 105 E CA -0.726 55.783 56.400 0.182 0.000 0.995 105 E CB 2.324 32.191 29.700 0.278 0.000 1.233 105 E HN 0.457 nan 8.360 nan 0.000 0.556 106 I N 0.661 121.284 120.570 0.088 0.000 2.569 106 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 106 I C -0.173 175.918 176.117 -0.042 0.000 1.088 106 I CA -0.722 60.580 61.300 0.003 0.000 1.047 106 I CB 1.952 39.909 38.000 -0.071 0.000 1.237 106 I HN 0.049 nan 8.210 nan 0.000 0.421 107 K N 6.073 126.466 120.400 -0.012 0.000 2.154 107 K HA 0.720 5.040 4.320 -0.000 0.000 0.264 107 K C -0.481 176.002 176.600 -0.195 0.000 1.008 107 K CA -0.649 55.637 56.287 -0.003 0.000 0.937 107 K CB 1.545 34.099 32.500 0.091 0.000 1.002 107 K HN 0.671 nan 8.250 nan 0.000 0.469 108 R N -1.732 118.600 120.500 -0.280 0.000 2.741 108 R HA 0.159 4.499 4.340 -0.000 0.000 0.276 108 R C -0.807 175.457 176.300 -0.060 0.000 1.028 108 R CA -0.979 54.977 56.100 -0.240 0.000 0.865 108 R CB 0.131 30.190 30.300 -0.402 0.000 1.268 108 R HN 0.666 nan 8.270 nan 0.000 0.475 109 T N -0.827 113.724 114.554 -0.004 0.000 2.855 109 T HA 0.264 4.614 4.350 -0.000 0.000 0.322 109 T C 1.073 175.884 174.700 0.184 0.000 1.088 109 T CA -0.242 61.909 62.100 0.085 0.000 1.104 109 T CB 0.502 69.403 68.868 0.056 0.000 0.996 109 T HN 0.842 nan 8.240 nan 0.000 0.549 110 V N -0.629 119.422 119.914 0.228 0.000 3.237 110 V HA 0.688 4.808 4.120 -0.000 0.000 0.305 110 V C 0.267 176.525 176.094 0.273 0.000 1.096 110 V CA -0.603 61.887 62.300 0.317 0.000 1.130 110 V CB -0.162 31.799 31.823 0.229 0.000 1.048 110 V HN 1.506 nan 8.190 nan 0.000 0.484 111 A N 2.078 125.113 122.820 0.359 0.000 2.456 111 A HA 0.861 5.181 4.320 -0.000 0.000 0.288 111 A C -0.147 177.620 177.584 0.304 0.000 1.042 111 A CA -0.214 51.988 52.037 0.275 0.000 0.738 111 A CB 0.994 20.139 19.000 0.242 0.000 1.266 111 A HN 2.191 nan 8.150 nan 0.000 0.407 112 A N 3.909 126.866 122.820 0.228 0.000 2.351 112 A HA 0.785 5.105 4.320 -0.000 0.000 0.257 112 A C -2.236 175.394 177.584 0.076 0.000 1.087 112 A CA -1.244 50.902 52.037 0.182 0.000 0.798 112 A CB -0.179 18.904 19.000 0.139 0.000 1.033 112 A HN 0.601 nan 8.150 nan 0.000 0.488 113 P HA 0.266 nan 4.420 nan 0.000 0.281 113 P C -0.728 176.582 177.300 0.017 0.000 1.249 113 P CA -0.348 62.762 63.100 0.018 0.000 0.810 113 P CB 1.251 32.801 31.700 -0.250 0.000 1.008 114 S N 0.873 116.630 115.700 0.095 0.000 2.404 114 S HA 0.293 4.763 4.470 -0.000 0.000 0.309 114 S C 0.214 174.776 174.600 -0.064 0.000 1.076 114 S CA -0.558 57.631 58.200 -0.018 0.000 1.095 114 S CB 0.047 63.311 63.200 0.106 0.000 0.972 114 S HN 0.176 nan 8.310 nan 0.000 0.484 115 V N 4.853 124.617 119.914 -0.250 0.000 2.509 115 V HA 0.580 4.700 4.120 -0.000 0.000 0.284 115 V C -0.550 175.330 176.094 -0.355 0.000 1.047 115 V CA -0.475 61.730 62.300 -0.158 0.000 0.952 115 V CB 0.262 32.003 31.823 -0.137 0.000 0.988 115 V HN 0.672 nan 8.190 nan 0.000 0.469 116 F N 3.830 123.762 119.950 -0.030 0.000 2.603 116 F HA 0.738 5.265 4.527 -0.000 0.000 0.317 116 F C -0.228 175.506 175.800 -0.109 0.000 1.066 116 F CA -0.924 57.005 58.000 -0.119 0.000 0.941 116 F CB 1.909 40.791 39.000 -0.197 0.000 1.291 116 F HN 0.320 nan 8.300 nan 0.000 0.472 117 I N 1.077 121.643 120.570 -0.007 0.000 2.730 117 I HA 0.592 4.762 4.170 -0.000 0.000 0.298 117 I C -1.843 174.234 176.117 -0.066 0.000 1.089 117 I CA -0.760 60.628 61.300 0.147 0.000 1.041 117 I CB 2.026 40.204 38.000 0.297 0.000 1.235 117 I HN 0.470 nan 8.210 nan 0.000 0.423 118 F N 6.408 126.544 119.950 0.310 0.000 2.539 118 F HA 0.520 5.047 4.527 -0.000 0.000 0.328 118 F C -2.352 173.483 175.800 0.059 0.000 1.148 118 F CA -1.939 56.142 58.000 0.135 0.000 0.940 118 F CB 1.341 40.394 39.000 0.087 0.000 1.194 118 F HN 0.193 nan 8.300 nan 0.000 0.438 119 P HA 0.146 nan 4.420 nan 0.000 0.272 119 P C -2.451 174.765 177.300 -0.139 0.000 1.240 119 P CA -1.054 61.807 63.100 -0.398 0.000 0.791 119 P CB 0.042 31.216 31.700 -0.876 0.000 0.978 120 P HA 0.017 nan 4.420 nan 0.000 0.271 120 P C -0.411 176.775 177.300 -0.190 0.000 1.216 120 P CA 0.081 63.030 63.100 -0.252 0.000 0.776 120 P CB 0.340 31.738 31.700 -0.503 0.000 0.881 121 S N 1.357 116.977 115.700 -0.133 0.000 2.572 121 S HA 0.051 4.521 4.470 -0.000 0.000 0.279 121 S C 0.976 175.522 174.600 -0.089 0.000 1.341 121 S CA -0.458 57.689 58.200 -0.090 0.000 1.043 121 S CB 0.392 63.550 63.200 -0.071 0.000 0.887 121 S HN 0.412 nan 8.310 nan 0.000 0.516 122 D N 1.210 121.577 120.400 -0.055 0.000 2.182 122 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 122 D C 1.654 177.929 176.300 -0.040 0.000 0.986 122 D CA 1.457 55.435 54.000 -0.036 0.000 0.847 122 D CB -0.060 40.731 40.800 -0.014 0.000 0.942 122 D HN 0.864 nan 8.370 nan 0.000 0.467 123 E N 0.884 121.058 120.200 -0.043 0.000 2.012 123 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 123 E C 2.125 178.695 176.600 -0.051 0.000 1.007 123 E CA 1.141 57.517 56.400 -0.041 0.000 0.816 123 E CB -0.007 29.668 29.700 -0.041 0.000 0.762 123 E HN 0.187 nan 8.360 nan 0.000 0.451 124 Q N 0.273 120.031 119.800 -0.070 0.000 2.112 124 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 124 Q C 2.454 178.405 176.000 -0.082 0.000 0.987 124 Q CA 1.490 57.244 55.803 -0.081 0.000 0.858 124 Q CB -0.163 28.511 28.738 -0.107 0.000 0.905 124 Q HN 0.387 nan 8.270 nan 0.000 0.420 125 L N 0.621 121.787 121.223 -0.095 0.000 2.034 125 L HA -0.317 4.022 4.340 -0.000 0.000 0.217 125 L C 2.582 179.431 176.870 -0.034 0.000 1.077 125 L CA 1.521 56.316 54.840 -0.075 0.000 0.769 125 L CB -0.683 41.346 42.059 -0.051 0.000 0.890 125 L HN 0.211 nan 8.230 nan 0.000 0.435 126 K N 0.183 120.568 120.400 -0.026 0.000 2.044 126 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 126 K C 2.120 178.711 176.600 -0.016 0.000 1.049 126 K CA 1.918 58.197 56.287 -0.014 0.000 0.927 126 K CB -0.917 31.574 32.500 -0.014 0.000 0.713 126 K HN 0.482 nan 8.250 nan 0.000 0.443 127 S N 0.067 115.751 115.700 -0.025 0.000 2.571 127 S HA -0.029 4.441 4.470 -0.000 0.000 0.245 127 S C 1.194 175.781 174.600 -0.021 0.000 0.976 127 S CA 0.990 59.175 58.200 -0.024 0.000 0.954 127 S CB -0.647 62.534 63.200 -0.031 0.000 0.756 127 S HN 0.498 nan 8.310 nan 0.000 0.535 128 G N -0.399 108.390 108.800 -0.019 0.000 2.212 128 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.255 128 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.255 128 G C 0.004 174.893 174.900 -0.018 0.000 1.062 128 G CA 0.045 45.139 45.100 -0.010 0.000 0.815 128 G HN 0.855 nan 8.290 nan 0.000 0.497 129 T N -0.991 113.538 114.554 -0.040 0.000 3.012 129 T HA 0.719 5.069 4.350 -0.000 0.000 0.330 129 T C -0.439 174.194 174.700 -0.112 0.000 1.321 129 T CA 0.247 62.312 62.100 -0.058 0.000 1.067 129 T CB 1.960 70.794 68.868 -0.056 0.000 1.235 129 T HN 1.644 nan 8.240 nan 0.000 0.479 130 A N 1.898 124.630 122.820 -0.147 0.000 2.360 130 A HA 0.714 5.034 4.320 -0.000 0.000 0.309 130 A C -0.033 177.392 177.584 -0.265 0.000 1.311 130 A CA -0.553 51.309 52.037 -0.291 0.000 0.805 130 A CB 0.686 19.414 19.000 -0.452 0.000 1.144 130 A HN 0.599 nan 8.150 nan 0.000 0.486 131 S N 1.146 116.712 115.700 -0.225 0.000 2.452 131 S HA 0.484 4.954 4.470 -0.000 0.000 0.284 131 S C -0.035 174.463 174.600 -0.170 0.000 1.171 131 S CA -0.257 57.837 58.200 -0.176 0.000 1.064 131 S CB 0.768 63.896 63.200 -0.120 0.000 0.967 131 S HN 0.552 nan 8.310 nan 0.000 0.484 132 V N 5.171 124.983 119.914 -0.169 0.000 2.417 132 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 132 V C -0.296 175.873 176.094 0.125 0.000 1.024 132 V CA -0.648 61.630 62.300 -0.036 0.000 0.861 132 V CB 1.721 33.460 31.823 -0.141 0.000 0.985 132 V HN 0.610 nan 8.190 nan 0.000 0.436 133 V N 4.070 124.186 119.914 0.336 0.000 2.448 133 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 133 V C -0.176 176.307 176.094 0.649 0.000 1.025 133 V CA -0.481 62.073 62.300 0.425 0.000 0.859 133 V CB 1.693 33.630 31.823 0.190 0.000 0.988 133 V HN 1.008 nan 8.190 nan 0.000 0.431 134 c N 7.284 126.250 118.600 0.610 0.000 2.351 134 c HA 0.706 5.276 4.570 -0.000 0.000 0.326 134 c C -0.625 173.658 174.090 0.322 0.000 1.272 134 c CA -0.560 56.001 56.329 0.385 0.000 1.650 134 c CB 0.442 42.953 42.510 0.002 0.000 2.257 134 c HN 0.889 nan 8.230 nan 0.000 0.505 135 L N 6.682 128.118 121.223 0.356 0.000 2.356 135 L HA 0.657 4.997 4.340 -0.000 0.000 0.277 135 L C -1.548 175.514 176.870 0.320 0.000 0.996 135 L CA -0.429 54.617 54.840 0.343 0.000 0.822 135 L CB 1.627 43.947 42.059 0.436 0.000 1.256 135 L HN 0.652 nan 8.230 nan 0.000 0.413 136 L N 5.553 126.932 121.223 0.260 0.000 2.301 136 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 136 L C 0.128 177.247 176.870 0.416 0.000 1.022 136 L CA -0.087 54.897 54.840 0.239 0.000 0.854 136 L CB 0.865 42.941 42.059 0.029 0.000 1.226 136 L HN 0.511 nan 8.230 nan 0.000 0.429 137 N N 3.518 122.466 118.700 0.413 0.000 2.479 137 N HA 0.218 4.958 4.740 -0.000 0.000 0.285 137 N C -0.410 175.304 175.510 0.342 0.000 1.075 137 N CA -0.284 52.982 53.050 0.360 0.000 0.967 137 N CB 1.015 39.707 38.487 0.343 0.000 1.137 137 N HN 0.448 nan 8.380 nan 0.000 0.472 138 N N 1.777 120.591 118.700 0.190 0.000 2.620 138 N HA -0.241 4.499 4.740 -0.000 0.000 0.293 138 N C -0.901 174.706 175.510 0.162 0.000 1.178 138 N CA 1.007 54.105 53.050 0.079 0.000 0.750 138 N CB -1.253 37.280 38.487 0.078 0.000 0.949 138 N HN 0.432 nan 8.380 nan 0.000 0.555 139 F N -0.728 119.280 119.950 0.097 0.000 2.675 139 F HA 0.839 5.366 4.527 -0.000 0.000 0.324 139 F C -0.887 175.055 175.800 0.237 0.000 1.106 139 F CA -1.375 56.666 58.000 0.068 0.000 0.970 139 F CB 1.416 40.328 39.000 -0.147 0.000 1.385 139 F HN 0.079 nan 8.300 nan 0.000 0.489 140 Y N 1.541 122.054 120.300 0.355 0.000 2.521 140 Y HA 0.514 5.064 4.550 -0.000 0.000 0.328 140 Y C -2.960 173.236 175.900 0.493 0.000 1.151 140 Y CA -2.023 56.294 58.100 0.362 0.000 1.054 140 Y CB 2.458 41.038 38.460 0.199 0.000 1.338 140 Y HN 0.543 nan 8.280 nan 0.000 0.453 141 P HA 0.185 nan 4.420 nan 0.000 0.289 141 P C -0.210 177.094 177.300 0.007 0.000 1.299 141 P CA -0.033 62.600 63.100 -0.779 0.000 0.766 141 P CB 0.851 32.178 31.700 -0.622 0.000 1.226 142 R N -1.074 119.336 120.500 -0.150 0.000 2.236 142 R HA 0.052 4.392 4.340 -0.000 0.000 0.208 142 R C -0.003 176.357 176.300 0.101 0.000 1.036 142 R CA 0.541 56.615 56.100 -0.043 0.000 1.001 142 R CB -0.741 29.112 30.300 -0.745 0.000 0.896 142 R HN 0.237 nan 8.270 nan 0.000 0.464 143 E N 1.864 122.076 120.200 0.021 0.000 2.271 143 E HA 0.202 4.552 4.350 -0.000 0.000 0.255 143 E C -0.847 175.800 176.600 0.078 0.000 1.177 143 E CA 0.471 56.881 56.400 0.017 0.000 0.946 143 E CB 0.905 30.590 29.700 -0.024 0.000 1.009 143 E HN 0.435 nan 8.360 nan 0.000 0.451 144 A N 3.921 126.751 122.820 0.018 0.000 2.422 144 A HA 0.527 4.847 4.320 -0.000 0.000 0.302 144 A C -0.692 176.853 177.584 -0.065 0.000 1.041 144 A CA -0.980 51.022 52.037 -0.059 0.000 0.708 144 A CB 1.114 19.919 19.000 -0.326 0.000 1.257 144 A HN 0.396 nan 8.150 nan 0.000 0.414 145 K N 1.607 121.968 120.400 -0.065 0.000 2.281 145 K HA 0.482 4.802 4.320 -0.000 0.000 0.272 145 K C -0.548 176.001 176.600 -0.085 0.000 1.048 145 K CA -0.474 55.779 56.287 -0.057 0.000 0.898 145 K CB 1.493 33.967 32.500 -0.044 0.000 1.128 145 K HN 0.579 nan 8.250 nan 0.000 0.460 146 V N 0.961 120.829 119.914 -0.077 0.000 2.328 146 V HA 0.353 4.473 4.120 -0.000 0.000 0.278 146 V C -0.436 175.604 176.094 -0.090 0.000 1.021 146 V CA -0.848 61.380 62.300 -0.120 0.000 0.838 146 V CB 1.083 32.843 31.823 -0.105 0.000 0.999 146 V HN 0.746 nan 8.190 nan 0.000 0.447 147 Q N 4.053 123.776 119.800 -0.128 0.000 2.322 147 Q HA 0.448 4.788 4.340 -0.000 0.000 0.265 147 Q C -1.711 174.239 176.000 -0.084 0.000 0.985 147 Q CA -0.636 55.138 55.803 -0.049 0.000 0.849 147 Q CB 1.877 30.595 28.738 -0.032 0.000 1.274 147 Q HN 0.863 nan 8.270 nan 0.000 0.449 148 W N 3.772 125.069 121.300 -0.004 0.000 2.331 148 W HA 0.364 5.024 4.660 -0.000 0.000 0.306 148 W C -0.164 176.342 176.519 -0.022 0.000 1.162 148 W CA -0.425 56.919 57.345 -0.002 0.000 1.232 148 W CB 1.136 30.608 29.460 0.019 0.000 1.235 148 W HN 0.328 nan 8.180 nan 0.000 0.479 149 K N 3.600 124.134 120.400 0.222 0.000 2.521 149 K HA 0.309 4.629 4.320 -0.000 0.000 0.248 149 K C -0.971 175.656 176.600 0.045 0.000 0.978 149 K CA -0.748 55.596 56.287 0.096 0.000 0.947 149 K CB 1.841 34.350 32.500 0.015 0.000 1.165 149 K HN 0.237 nan 8.250 nan 0.000 0.445 150 V N 3.981 123.887 119.914 -0.014 0.000 2.432 150 V HA 0.068 4.188 4.120 -0.000 0.000 0.271 150 V C -0.811 175.174 176.094 -0.182 0.000 1.046 150 V CA 0.074 62.245 62.300 -0.215 0.000 0.945 150 V CB 0.326 31.944 31.823 -0.343 0.000 0.992 150 V HN 0.835 nan 8.190 nan 0.000 0.471 151 D N 5.467 125.741 120.400 -0.209 0.000 3.091 151 D HA -0.252 4.388 4.640 -0.000 0.000 0.215 151 D C 0.781 177.051 176.300 -0.049 0.000 1.214 151 D CA 1.472 55.410 54.000 -0.103 0.000 0.870 151 D CB -1.084 39.694 40.800 -0.036 0.000 0.874 151 D HN 0.971 nan 8.370 nan 0.000 0.393 152 N N -1.443 117.227 118.700 -0.050 0.000 2.653 152 N HA -0.308 4.432 4.740 -0.000 0.000 0.248 152 N C -0.155 175.345 175.510 -0.017 0.000 1.154 152 N CA 0.741 53.773 53.050 -0.030 0.000 0.780 152 N CB -0.326 38.147 38.487 -0.024 0.000 1.155 152 N HN 0.527 nan 8.380 nan 0.000 0.570 153 A N 0.439 123.249 122.820 -0.016 0.000 2.342 153 A HA 0.664 4.984 4.320 -0.000 0.000 0.323 153 A C -0.327 177.261 177.584 0.008 0.000 1.125 153 A CA -0.584 51.452 52.037 -0.002 0.000 0.785 153 A CB 1.302 20.306 19.000 0.007 0.000 1.221 153 A HN 0.195 nan 8.150 nan 0.000 0.463 154 L N 1.955 123.189 121.223 0.018 0.000 2.326 154 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 154 L C 0.016 176.912 176.870 0.043 0.000 1.092 154 L CA 0.137 55.000 54.840 0.038 0.000 0.810 154 L CB 0.872 42.949 42.059 0.030 0.000 1.153 154 L HN 0.726 nan 8.230 nan 0.000 0.439 155 Q N 2.748 122.592 119.800 0.073 0.000 2.166 155 Q HA 0.744 5.084 4.340 -0.000 0.000 0.226 155 Q C -0.918 175.119 176.000 0.061 0.000 0.989 155 Q CA -0.524 55.312 55.803 0.055 0.000 0.966 155 Q CB 1.479 30.250 28.738 0.054 0.000 1.173 155 Q HN 0.741 nan 8.270 nan 0.000 0.509 156 S N -2.706 113.019 115.700 0.041 0.000 2.482 156 S HA 0.503 4.973 4.470 -0.000 0.000 0.295 156 S C 0.239 174.855 174.600 0.026 0.000 1.038 156 S CA -0.201 58.024 58.200 0.041 0.000 0.968 156 S CB 0.432 63.653 63.200 0.035 0.000 1.182 156 S HN 1.099 nan 8.310 nan 0.000 0.441 157 G N 3.001 111.817 108.800 0.027 0.000 2.232 157 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.226 157 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.226 157 G C 0.288 175.190 174.900 0.003 0.000 0.996 157 G CA 0.096 45.206 45.100 0.016 0.000 0.626 157 G HN 1.334 nan 8.290 nan 0.000 0.509 158 N N 0.573 119.267 118.700 -0.009 0.000 2.376 158 N HA 0.376 5.116 4.740 -0.000 0.000 0.249 158 N C 0.101 175.566 175.510 -0.075 0.000 1.140 158 N CA 0.764 53.791 53.050 -0.040 0.000 0.870 158 N CB 0.410 38.867 38.487 -0.050 0.000 1.124 158 N HN 1.225 nan 8.380 nan 0.000 0.505 159 S N -1.105 114.574 115.700 -0.034 0.000 2.542 159 S HA 0.399 4.869 4.470 -0.000 0.000 0.276 159 S C -1.345 173.280 174.600 0.042 0.000 1.148 159 S CA -0.873 57.309 58.200 -0.030 0.000 0.886 159 S CB 2.097 65.273 63.200 -0.040 0.000 1.109 159 S HN 0.176 nan 8.310 nan 0.000 0.458 160 Q N 1.076 120.907 119.800 0.053 0.000 2.416 160 Q HA 0.698 5.038 4.340 -0.000 0.000 0.279 160 Q C -1.093 174.970 176.000 0.105 0.000 1.101 160 Q CA -1.048 54.796 55.803 0.067 0.000 0.830 160 Q CB 2.314 31.076 28.738 0.040 0.000 1.402 160 Q HN 0.865 nan 8.270 nan 0.000 0.445 161 E N -0.342 119.914 120.200 0.093 0.000 2.356 161 E HA 0.648 4.998 4.350 -0.000 0.000 0.275 161 E C -1.436 175.214 176.600 0.083 0.000 0.904 161 E CA -0.839 55.624 56.400 0.106 0.000 0.757 161 E CB 2.219 31.988 29.700 0.115 0.000 1.232 161 E HN 0.318 nan 8.360 nan 0.000 0.442 162 S N 1.179 116.933 115.700 0.090 0.000 2.542 162 S HA 0.601 5.071 4.470 -0.000 0.000 0.293 162 S C -1.236 173.423 174.600 0.097 0.000 1.089 162 S CA -0.565 57.682 58.200 0.078 0.000 0.961 162 S CB 1.590 64.829 63.200 0.065 0.000 1.062 162 S HN 0.399 nan 8.310 nan 0.000 0.483 163 V N 3.681 123.649 119.914 0.089 0.000 2.656 163 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 163 V C 0.551 176.710 176.094 0.109 0.000 1.051 163 V CA -0.805 61.559 62.300 0.107 0.000 0.893 163 V CB 1.893 33.759 31.823 0.072 0.000 0.999 163 V HN 1.055 nan 8.190 nan 0.000 0.426 164 T N 1.120 115.752 114.554 0.130 0.000 2.766 164 T HA 0.363 4.713 4.350 -0.000 0.000 0.295 164 T C 0.056 174.875 174.700 0.198 0.000 1.024 164 T CA -0.603 61.572 62.100 0.125 0.000 1.018 164 T CB 0.886 69.806 68.868 0.087 0.000 1.002 164 T HN 0.585 nan 8.240 nan 0.000 0.532 165 E N 0.431 120.720 120.200 0.149 0.000 2.369 165 E HA 0.114 4.464 4.350 -0.000 0.000 0.255 165 E C 0.196 176.861 176.600 0.109 0.000 1.172 165 E CA -0.403 56.107 56.400 0.182 0.000 0.932 165 E CB 0.491 30.255 29.700 0.106 0.000 1.040 165 E HN 0.674 nan 8.360 nan 0.000 0.454 166 Q N 1.308 121.113 119.800 0.008 0.000 2.274 166 Q HA -0.073 4.267 4.340 -0.000 0.000 0.280 166 Q C -0.464 175.406 176.000 -0.216 0.000 1.047 166 Q CA 0.019 55.585 55.803 -0.396 0.000 0.907 166 Q CB 0.465 28.961 28.738 -0.402 0.000 1.171 166 Q HN 0.240 nan 8.270 nan 0.000 0.381 167 D N 1.268 121.521 120.400 -0.245 0.000 2.487 167 D HA -0.073 4.567 4.640 -0.000 0.000 0.243 167 D C 0.527 176.760 176.300 -0.112 0.000 1.154 167 D CA 0.293 54.211 54.000 -0.137 0.000 0.876 167 D CB 0.798 41.520 40.800 -0.129 0.000 1.161 167 D HN 0.575 nan 8.370 nan 0.000 0.478 168 S N 2.456 118.119 115.700 -0.062 0.000 2.727 168 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 168 S C 0.877 175.455 174.600 -0.037 0.000 0.963 168 S CA 0.439 58.616 58.200 -0.039 0.000 0.950 168 S CB -0.109 63.083 63.200 -0.014 0.000 0.779 168 S HN 0.582 nan 8.310 nan 0.000 0.532 169 K N -1.474 118.894 120.400 -0.053 0.000 2.601 169 K HA 0.383 4.703 4.320 -0.000 0.000 0.214 169 K C 0.708 177.274 176.600 -0.057 0.000 1.628 169 K CA 0.218 56.478 56.287 -0.044 0.000 1.036 169 K CB -0.126 32.357 32.500 -0.028 0.000 1.352 169 K HN 0.083 nan 8.250 nan 0.000 0.607 170 D N 0.450 120.802 120.400 -0.080 0.000 2.454 170 D HA 0.151 4.791 4.640 -0.000 0.000 0.219 170 D C -0.251 175.964 176.300 -0.143 0.000 1.081 170 D CA 0.831 54.778 54.000 -0.089 0.000 0.867 170 D CB 0.653 41.409 40.800 -0.074 0.000 1.054 170 D HN 0.086 nan 8.370 nan 0.000 0.500 171 S N -0.706 114.883 115.700 -0.184 0.000 3.261 171 S HA -0.176 4.294 4.470 -0.000 0.000 0.287 171 S C 0.690 175.069 174.600 -0.368 0.000 1.281 171 S CA 1.167 59.205 58.200 -0.270 0.000 1.053 171 S CB -2.285 60.756 63.200 -0.265 0.000 1.251 171 S HN 0.588 nan 8.310 nan 0.000 0.659 172 T N -1.292 113.084 114.554 -0.297 0.000 2.923 172 T HA 0.773 5.123 4.350 -0.000 0.000 0.281 172 T C -0.221 174.204 174.700 -0.458 0.000 0.995 172 T CA -0.559 61.381 62.100 -0.266 0.000 0.985 172 T CB 1.139 69.928 68.868 -0.131 0.000 1.114 172 T HN 0.164 nan 8.240 nan 0.000 0.548 173 Y N -0.869 119.215 120.300 -0.360 0.000 2.686 173 Y HA 0.722 5.272 4.550 -0.000 0.000 0.330 173 Y C 0.453 175.952 175.900 -0.668 0.000 1.082 173 Y CA -0.976 56.842 58.100 -0.470 0.000 1.158 173 Y CB 2.390 40.532 38.460 -0.531 0.000 1.333 173 Y HN 0.795 nan 8.280 nan 0.000 0.519 174 S N 1.000 116.609 115.700 -0.152 0.000 2.533 174 S HA 0.620 5.090 4.470 -0.000 0.000 0.271 174 S C -1.953 172.794 174.600 0.245 0.000 1.143 174 S CA -0.701 57.545 58.200 0.076 0.000 0.891 174 S CB 1.633 64.888 63.200 0.092 0.000 1.105 174 S HN 0.565 nan 8.310 nan 0.000 0.468 175 L N 2.783 124.255 121.223 0.414 0.000 2.401 175 L HA 0.879 5.219 4.340 -0.000 0.000 0.266 175 L C -0.752 176.248 176.870 0.218 0.000 0.991 175 L CA -0.249 54.768 54.840 0.294 0.000 0.818 175 L CB 1.953 44.204 42.059 0.320 0.000 1.321 175 L HN 0.772 nan 8.230 nan 0.000 0.413 176 S N 2.076 117.878 115.700 0.171 0.000 2.513 176 S HA 0.738 5.208 4.470 -0.000 0.000 0.299 176 S C -0.833 173.874 174.600 0.180 0.000 1.087 176 S CA -0.608 57.694 58.200 0.171 0.000 1.012 176 S CB 1.863 65.142 63.200 0.131 0.000 1.044 176 S HN 0.663 nan 8.310 nan 0.000 0.485 177 S N 1.586 117.434 115.700 0.246 0.000 2.557 177 S HA 0.730 5.200 4.470 -0.000 0.000 0.291 177 S C -0.776 174.086 174.600 0.438 0.000 1.116 177 S CA -0.489 57.915 58.200 0.340 0.000 0.992 177 S CB 1.162 64.602 63.200 0.399 0.000 1.028 177 S HN 1.160 nan 8.310 nan 0.000 0.484 178 T N 3.077 117.792 114.554 0.268 0.000 2.815 178 T HA 0.534 4.884 4.350 -0.000 0.000 0.289 178 T C -0.591 174.043 174.700 -0.110 0.000 1.000 178 T CA -0.726 61.442 62.100 0.114 0.000 0.958 178 T CB 0.952 69.846 68.868 0.042 0.000 0.944 178 T HN 0.469 nan 8.240 nan 0.000 0.442 179 L N 4.115 125.063 121.223 -0.459 0.000 2.325 179 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 179 L C -0.088 176.557 176.870 -0.376 0.000 1.089 179 L CA 0.428 54.835 54.840 -0.722 0.000 0.836 179 L CB 0.442 41.637 42.059 -1.439 0.000 1.184 179 L HN 0.826 nan 8.230 nan 0.000 0.444 180 T N 7.236 121.651 114.554 -0.232 0.000 2.801 180 T HA 0.592 4.942 4.350 -0.000 0.000 0.306 180 T C -0.361 174.270 174.700 -0.114 0.000 1.020 180 T CA -0.355 61.655 62.100 -0.150 0.000 0.948 180 T CB 0.276 69.086 68.868 -0.096 0.000 0.962 180 T HN 0.508 nan 8.240 nan 0.000 0.465 181 L N 0.892 122.055 121.223 -0.100 0.000 2.250 181 L HA 0.938 5.277 4.340 -0.000 0.000 0.252 181 L C 0.250 177.111 176.870 -0.015 0.000 1.054 181 L CA -1.251 53.564 54.840 -0.041 0.000 0.856 181 L CB 0.665 42.718 42.059 -0.010 0.000 1.443 181 L HN 0.405 nan 8.230 nan 0.000 0.427 182 S N -1.049 114.666 115.700 0.026 0.000 2.580 182 S HA 0.254 4.724 4.470 -0.000 0.000 0.274 182 S C 0.794 175.440 174.600 0.077 0.000 1.329 182 S CA -0.055 58.167 58.200 0.037 0.000 1.036 182 S CB 0.778 64.005 63.200 0.046 0.000 0.919 182 S HN 0.894 nan 8.310 nan 0.000 0.515 183 K N 1.449 121.881 120.400 0.055 0.000 2.281 183 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 183 K C 1.841 178.532 176.600 0.151 0.000 1.046 183 K CA 1.203 57.545 56.287 0.092 0.000 0.938 183 K CB -0.709 31.821 32.500 0.050 0.000 0.737 183 K HN 0.764 nan 8.250 nan 0.000 0.458 184 A N 1.995 124.885 122.820 0.116 0.000 1.821 184 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 184 A C 1.688 179.368 177.584 0.160 0.000 1.214 184 A CA 1.843 53.947 52.037 0.113 0.000 0.608 184 A CB -0.837 18.212 19.000 0.080 0.000 0.862 184 A HN 0.408 nan 8.150 nan 0.000 0.448 185 D N -1.557 118.953 120.400 0.183 0.000 2.190 185 D HA -0.195 4.445 4.640 -0.000 0.000 0.200 185 D C 1.618 178.151 176.300 0.387 0.000 0.992 185 D CA 1.742 55.909 54.000 0.278 0.000 0.854 185 D CB -0.436 40.520 40.800 0.261 0.000 0.936 185 D HN 0.654 nan 8.370 nan 0.000 0.462 186 Y N 1.785 122.214 120.300 0.216 0.000 2.224 186 Y HA -0.161 4.389 4.550 -0.000 0.000 0.289 186 Y C 1.973 178.039 175.900 0.277 0.000 1.146 186 Y CA 1.529 59.786 58.100 0.261 0.000 1.182 186 Y CB 0.083 38.589 38.460 0.076 0.000 0.983 186 Y HN -0.045 nan 8.280 nan 0.000 0.524 187 E N -0.030 120.269 120.200 0.166 0.000 2.274 187 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 187 E C 1.833 178.448 176.600 0.024 0.000 0.996 187 E CA 0.762 57.195 56.400 0.056 0.000 0.840 187 E CB 0.046 29.811 29.700 0.107 0.000 0.772 187 E HN 0.557 nan 8.360 nan 0.000 0.491 188 K N 0.509 120.950 120.400 0.068 0.000 1.974 188 K HA -0.012 4.308 4.320 -0.000 0.000 0.211 188 K C 0.794 177.349 176.600 -0.076 0.000 1.039 188 K CA 0.777 57.043 56.287 -0.036 0.000 0.947 188 K CB -0.412 32.010 32.500 -0.131 0.000 0.735 188 K HN 0.166 nan 8.250 nan 0.000 0.441 189 H N 0.777 119.814 119.070 -0.054 0.000 2.801 189 H HA 0.053 4.609 4.556 -0.000 0.000 0.377 189 H C 0.966 176.204 175.328 -0.150 0.000 1.304 189 H CA 0.278 56.245 56.048 -0.135 0.000 1.451 189 H CB 0.459 30.076 29.762 -0.242 0.000 1.474 189 H HN 0.050 nan 8.280 nan 0.000 0.620 190 K N 0.267 120.638 120.400 -0.048 0.000 2.474 190 K HA 0.200 4.520 4.320 -0.000 0.000 0.202 190 K C -0.258 176.311 176.600 -0.051 0.000 1.248 190 K CA 0.118 56.394 56.287 -0.019 0.000 0.946 190 K CB 0.776 33.277 32.500 0.001 0.000 1.102 190 K HN 0.231 nan 8.250 nan 0.000 0.541 191 V N 3.260 123.052 119.914 -0.204 0.000 2.333 191 V HA 0.246 4.366 4.120 -0.000 0.000 0.274 191 V C -1.145 174.657 176.094 -0.485 0.000 1.028 191 V CA -0.608 61.561 62.300 -0.219 0.000 0.851 191 V CB 0.176 31.920 31.823 -0.133 0.000 1.000 191 V HN 0.089 nan 8.190 nan 0.000 0.456 192 Y N 3.688 123.816 120.300 -0.288 0.000 2.353 192 Y HA 0.689 5.239 4.550 -0.000 0.000 0.340 192 Y C 0.477 176.177 175.900 -0.334 0.000 0.972 192 Y CA -0.332 57.539 58.100 -0.382 0.000 1.157 192 Y CB 1.649 39.613 38.460 -0.827 0.000 1.157 192 Y HN 0.659 nan 8.280 nan 0.000 0.495 193 A N 2.502 125.316 122.820 -0.009 0.000 2.365 193 A HA 0.666 4.986 4.320 -0.000 0.000 0.318 193 A C -1.381 176.122 177.584 -0.135 0.000 1.091 193 A CA -0.674 51.322 52.037 -0.068 0.000 0.763 193 A CB 1.051 20.003 19.000 -0.080 0.000 1.248 193 A HN 0.809 nan 8.150 nan 0.000 0.442 194 c N 2.176 120.577 118.600 -0.333 0.000 2.301 194 c HA 0.687 5.257 4.570 -0.000 0.000 0.323 194 c C -0.436 173.443 174.090 -0.351 0.000 1.265 194 c CA -0.308 55.650 56.329 -0.618 0.000 1.503 194 c CB -0.306 41.724 42.510 -0.800 0.000 2.195 194 c HN 0.855 nan 8.230 nan 0.000 0.477 195 E N 3.501 123.521 120.200 -0.300 0.000 2.176 195 E HA 0.516 4.866 4.350 -0.000 0.000 0.267 195 E C -1.205 175.283 176.600 -0.187 0.000 0.893 195 E CA -0.399 55.886 56.400 -0.193 0.000 0.761 195 E CB 2.315 31.938 29.700 -0.128 0.000 1.133 195 E HN 0.499 nan 8.360 nan 0.000 0.409 196 V N 3.001 122.818 119.914 -0.161 0.000 2.487 196 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 196 V C -0.665 175.369 176.094 -0.100 0.000 1.028 196 V CA -0.336 61.874 62.300 -0.149 0.000 0.860 196 V CB 1.816 33.528 31.823 -0.185 0.000 0.991 196 V HN 0.794 nan 8.190 nan 0.000 0.427 197 T N 3.085 117.591 114.554 -0.079 0.000 3.145 197 T HA 0.406 4.756 4.350 -0.000 0.000 0.362 197 T C -0.392 174.298 174.700 -0.017 0.000 1.340 197 T CA -0.309 61.762 62.100 -0.048 0.000 1.069 197 T CB -0.191 68.647 68.868 -0.050 0.000 1.129 197 T HN 0.827 nan 8.240 nan 0.000 0.585 198 H N 2.108 121.104 119.070 -0.123 0.000 2.482 198 H HA 0.314 4.870 4.556 -0.000 0.000 0.344 198 H C 0.878 176.164 175.328 -0.070 0.000 1.151 198 H CA -0.787 55.188 56.048 -0.122 0.000 1.300 198 H CB 1.190 30.860 29.762 -0.154 0.000 1.494 198 H HN 0.207 nan 8.280 nan 0.000 0.542 199 Q N 2.942 122.309 119.800 -0.722 0.000 2.307 199 Q HA 0.125 4.465 4.340 -0.000 0.000 0.216 199 Q C 0.740 176.424 176.000 -0.527 0.000 0.931 199 Q CA 0.735 56.233 55.803 -0.508 0.000 0.953 199 Q CB 0.124 28.638 28.738 -0.374 0.000 1.006 199 Q HN 0.852 nan 8.270 nan 0.000 0.472 200 G N -1.232 107.266 108.800 -0.505 0.000 3.342 200 G HA2 0.235 4.195 3.960 -0.000 0.000 0.252 200 G HA3 0.235 4.195 3.960 -0.000 0.000 0.252 200 G C 0.148 175.056 174.900 0.013 0.000 1.011 200 G CA -0.064 44.975 45.100 -0.102 0.000 0.869 200 G HN 0.072 nan 8.290 nan 0.000 0.514 201 L N 0.786 121.997 121.223 -0.019 0.000 2.279 201 L HA 0.466 4.806 4.340 -0.000 0.000 0.262 201 L C 1.550 178.404 176.870 -0.027 0.000 1.019 201 L CA -0.260 54.577 54.840 -0.005 0.000 0.823 201 L CB 1.374 43.435 42.059 0.004 0.000 1.358 201 L HN 0.129 nan 8.230 nan 0.000 0.432 202 S N -0.683 115.004 115.700 -0.022 0.000 2.371 202 S HA 0.129 4.599 4.470 -0.000 0.000 0.219 202 S C 0.711 175.294 174.600 -0.028 0.000 1.040 202 S CA -0.012 58.173 58.200 -0.025 0.000 0.958 202 S CB 0.211 63.400 63.200 -0.019 0.000 0.860 202 S HN 0.537 nan 8.310 nan 0.000 0.487 203 S N 2.528 118.211 115.700 -0.028 0.000 2.600 203 S HA 0.611 5.081 4.470 -0.000 0.000 0.300 203 S C -2.949 171.629 174.600 -0.036 0.000 1.087 203 S CA -1.372 56.809 58.200 -0.031 0.000 0.965 203 S CB 1.562 64.745 63.200 -0.029 0.000 1.089 203 S HN 0.344 nan 8.310 nan 0.000 0.496 204 P HA 0.086 nan 4.420 nan 0.000 0.260 204 P C -0.739 176.525 177.300 -0.060 0.000 1.207 204 P CA 0.014 63.083 63.100 -0.052 0.000 0.780 204 P CB 0.005 31.672 31.700 -0.055 0.000 0.789 205 V N 4.110 123.985 119.914 -0.066 0.000 2.649 205 V HA 0.364 4.484 4.120 -0.000 0.000 0.292 205 V C 1.027 177.061 176.094 -0.099 0.000 1.055 205 V CA 0.423 62.678 62.300 -0.075 0.000 1.023 205 V CB 1.192 32.971 31.823 -0.075 0.000 0.992 205 V HN 0.710 nan 8.190 nan 0.000 0.480 206 T N 4.685 119.180 114.554 -0.099 0.000 2.933 206 T HA 0.462 4.812 4.350 -0.000 0.000 0.305 206 T C -1.026 173.607 174.700 -0.110 0.000 1.092 206 T CA -0.791 61.239 62.100 -0.117 0.000 1.008 206 T CB 1.443 70.247 68.868 -0.107 0.000 1.102 206 T HN 0.577 nan 8.240 nan 0.000 0.469 207 K N 2.363 122.687 120.400 -0.126 0.000 2.259 207 K HA 0.785 5.105 4.320 -0.000 0.000 0.252 207 K C -0.781 175.775 176.600 -0.075 0.000 0.936 207 K CA -0.642 55.589 56.287 -0.092 0.000 0.810 207 K CB 1.960 34.401 32.500 -0.098 0.000 1.143 207 K HN 0.908 nan 8.250 nan 0.000 0.427 208 S N 0.851 116.540 115.700 -0.017 0.000 2.615 208 S HA 0.766 5.236 4.470 -0.000 0.000 0.269 208 S C -0.976 173.691 174.600 0.111 0.000 1.161 208 S CA -0.931 57.251 58.200 -0.031 0.000 0.817 208 S CB 1.183 64.339 63.200 -0.073 0.000 1.131 208 S HN 0.492 nan 8.310 nan 0.000 0.467 209 F N -0.910 119.130 119.950 0.149 0.000 2.869 209 F HA 0.910 5.437 4.527 -0.000 0.000 0.325 209 F C -1.589 174.314 175.800 0.172 0.000 1.184 209 F CA -1.165 56.922 58.000 0.145 0.000 0.951 209 F CB 0.691 39.785 39.000 0.158 0.000 1.421 209 F HN 0.833 nan 8.300 nan 0.000 0.501 210 N N -0.995 118.065 118.700 0.601 0.000 2.454 210 N HA 0.338 5.078 4.740 -0.000 0.000 0.291 210 N C -1.803 173.931 175.510 0.374 0.000 1.079 210 N CA -1.007 52.284 53.050 0.401 0.000 0.893 210 N CB 1.778 40.380 38.487 0.192 0.000 1.512 210 N HN 0.700 nan 8.380 nan 0.000 0.497 211 R N 1.810 122.524 120.500 0.356 0.000 3.252 211 R HA -0.134 4.206 4.340 -0.000 0.000 0.333 211 R C 0.016 176.391 176.300 0.126 0.000 0.722 211 R CA 0.553 56.774 56.100 0.201 0.000 1.078 211 R CB -0.490 29.853 30.300 0.072 0.000 0.898 211 R HN 0.742 nan 8.270 nan 0.000 0.379 212 N N 1.159 119.916 118.700 0.096 0.000 2.319 212 N HA -0.039 4.701 4.740 -0.000 0.000 0.189 212 N C 0.394 175.934 175.510 0.050 0.000 1.042 212 N CA 0.337 53.425 53.050 0.063 0.000 0.879 212 N CB 0.497 39.011 38.487 0.045 0.000 1.052 212 N HN 0.545 nan 8.380 nan 0.000 0.446 213 E N 0.000 120.224 120.200 0.041 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.423 56.400 0.038 0.000 0.976 213 E CB 0.000 29.716 29.700 0.026 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440