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 1c5d_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPPS LSASLGDKVT ITcQASQDIN KYIAWYQQKP GKAPRQLIRY DATA SEQUENCE TSILVLGTPS RFSGSGSGRD FSFSISNVAS EDIASYYcLQ YGNLYTFGAG DATA SEQUENCE TKLEIKRADA APTVSIFPPS TEQLATGGAS VVcLMNNFYP RDISVKWKID DATA SEQUENCE GTERRDGVLD SVTDQDSKDS TYSMSSTLSL TKADYESHNL YTcEVVHKTS DATA SEQUENCE SSPVVKSFNR NEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 2 I N 1.993 122.549 120.570 -0.024 0.000 2.533 2 I HA 0.081 4.251 4.170 0.000 0.000 0.284 2 I C 0.437 176.551 176.117 -0.005 0.000 1.109 2 I CA 0.063 61.354 61.300 -0.015 0.000 1.412 2 I CB 0.631 38.612 38.000 -0.031 0.000 1.396 2 I HN 0.125 nan 8.210 nan 0.000 0.543 3 Q N 6.626 126.433 119.800 0.012 0.000 2.257 3 Q HA 0.511 4.851 4.340 0.000 0.000 0.255 3 Q C -0.818 175.201 176.000 0.032 0.000 0.920 3 Q CA -0.554 55.263 55.803 0.023 0.000 0.927 3 Q CB 1.516 30.273 28.738 0.031 0.000 1.229 3 Q HN 0.420 nan 8.270 nan 0.000 0.433 4 M N 1.853 121.472 119.600 0.031 0.000 2.209 4 M HA 0.325 4.806 4.480 0.000 0.000 0.355 4 M C -0.352 175.989 176.300 0.068 0.000 1.171 4 M CA -0.236 55.086 55.300 0.037 0.000 1.069 4 M CB 1.575 34.174 32.600 -0.002 0.000 1.622 4 M HN 0.682 nan 8.290 nan 0.000 0.459 5 T N 3.532 118.138 114.554 0.087 0.000 2.912 5 T HA 0.383 4.733 4.350 0.000 0.000 0.326 5 T C -0.649 174.129 174.700 0.129 0.000 1.080 5 T CA -0.545 61.615 62.100 0.099 0.000 1.000 5 T CB 0.430 69.351 68.868 0.089 0.000 1.008 5 T HN 0.718 nan 8.240 nan 0.000 0.473 6 Q N 3.806 123.689 119.800 0.138 0.000 2.286 6 Q HA 0.440 4.780 4.340 0.000 0.000 0.257 6 Q C 0.766 176.861 176.000 0.159 0.000 0.941 6 Q CA -0.295 55.616 55.803 0.179 0.000 0.912 6 Q CB 1.130 29.978 28.738 0.183 0.000 1.192 6 Q HN 0.733 nan 8.270 nan 0.000 0.410 7 S N 3.643 119.448 115.700 0.175 0.000 2.294 7 S HA 0.154 4.624 4.470 0.000 0.000 0.203 7 S C -2.004 172.662 174.600 0.110 0.000 1.022 7 S CA 0.041 58.320 58.200 0.132 0.000 0.955 7 S CB -0.168 63.107 63.200 0.124 0.000 0.943 7 S HN 0.668 nan 8.310 nan 0.000 0.472 8 P HA 0.254 nan 4.420 nan 0.000 0.276 8 P C -2.347 175.005 177.300 0.087 0.000 1.264 8 P CA -1.301 61.850 63.100 0.085 0.000 0.769 8 P CB 0.829 32.572 31.700 0.072 0.000 0.840 9 P HA -0.058 nan 4.420 nan 0.000 0.221 9 P C 0.269 177.605 177.300 0.061 0.000 1.150 9 P CA 1.251 64.391 63.100 0.065 0.000 0.800 9 P CB 0.464 32.198 31.700 0.058 0.000 0.787 10 S N -0.806 114.932 115.700 0.063 0.000 2.575 10 S HA 0.530 5.000 4.470 0.000 0.000 0.278 10 S C -1.531 173.109 174.600 0.067 0.000 1.139 10 S CA -0.714 57.526 58.200 0.067 0.000 0.954 10 S CB 0.309 63.545 63.200 0.060 0.000 1.054 10 S HN -0.185 nan 8.310 nan 0.000 0.483 11 L N 3.439 124.706 121.223 0.075 0.000 2.325 11 L HA 0.567 4.907 4.340 0.000 0.000 0.281 11 L C -0.268 176.644 176.870 0.070 0.000 1.004 11 L CA -0.594 54.282 54.840 0.061 0.000 0.823 11 L CB 1.932 44.021 42.059 0.050 0.000 1.236 11 L HN 0.631 nan 8.230 nan 0.000 0.415 12 S N 2.531 118.269 115.700 0.064 0.000 2.530 12 S HA 0.850 5.320 4.470 0.000 0.000 0.322 12 S C -0.364 174.270 174.600 0.057 0.000 1.085 12 S CA -0.251 57.997 58.200 0.080 0.000 1.096 12 S CB 1.259 64.514 63.200 0.092 0.000 0.988 12 S HN 0.751 nan 8.310 nan 0.000 0.466 13 A N 3.566 126.416 122.820 0.050 0.000 2.507 13 A HA 0.928 5.248 4.320 0.000 0.000 0.284 13 A C -0.703 176.889 177.584 0.013 0.000 1.281 13 A CA -0.702 51.347 52.037 0.020 0.000 0.744 13 A CB 1.224 20.219 19.000 -0.009 0.000 1.332 13 A HN 0.653 nan 8.150 nan 0.000 0.454 14 S N 0.173 115.865 115.700 -0.012 0.000 2.532 14 S HA 0.525 4.995 4.470 0.000 0.000 0.301 14 S C -0.397 174.179 174.600 -0.041 0.000 1.083 14 S CA -0.597 57.587 58.200 -0.027 0.000 1.025 14 S CB 1.225 64.409 63.200 -0.027 0.000 1.056 14 S HN 0.621 nan 8.310 nan 0.000 0.494 15 L N 2.582 123.775 121.223 -0.049 0.000 2.593 15 L HA 0.106 4.446 4.340 0.000 0.000 0.287 15 L C 1.541 178.377 176.870 -0.056 0.000 1.243 15 L CA 2.234 57.043 54.840 -0.052 0.000 0.890 15 L CB -0.647 41.380 42.059 -0.053 0.000 1.134 15 L HN 1.149 nan 8.230 nan 0.000 0.502 16 G N 3.231 111.991 108.800 -0.066 0.000 2.253 16 G HA2 -0.246 3.714 3.960 0.000 0.000 0.251 16 G HA3 -0.246 3.714 3.960 0.000 0.000 0.251 16 G C 0.391 175.242 174.900 -0.081 0.000 0.998 16 G CA 0.313 45.370 45.100 -0.072 0.000 0.621 16 G HN 0.609 nan 8.290 nan 0.000 0.524 17 D N 0.307 120.660 120.400 -0.078 0.000 2.372 17 D HA 0.479 5.120 4.640 0.000 0.000 0.243 17 D C 0.715 176.946 176.300 -0.115 0.000 1.297 17 D CA 0.437 54.388 54.000 -0.081 0.000 0.958 17 D CB 0.475 41.236 40.800 -0.066 0.000 1.114 17 D HN 0.512 nan 8.370 nan 0.000 0.496 18 K N 0.421 120.749 120.400 -0.120 0.000 2.483 18 K HA 0.452 4.772 4.320 0.000 0.000 0.256 18 K C -0.965 175.540 176.600 -0.158 0.000 0.961 18 K CA -0.728 55.461 56.287 -0.162 0.000 0.873 18 K CB 0.928 33.339 32.500 -0.149 0.000 1.107 18 K HN 0.263 nan 8.250 nan 0.000 0.432 19 V N 0.543 120.338 119.914 -0.198 0.000 2.837 19 V HA 0.689 4.810 4.120 0.000 0.000 0.310 19 V C -0.622 175.346 176.094 -0.210 0.000 1.059 19 V CA -0.283 61.916 62.300 -0.167 0.000 1.004 19 V CB 1.632 33.366 31.823 -0.148 0.000 1.045 19 V HN 0.767 nan 8.190 nan 0.000 0.465 20 T N 4.450 118.921 114.554 -0.139 0.000 2.991 20 T HA 0.663 5.013 4.350 0.000 0.000 0.303 20 T C -0.677 173.996 174.700 -0.046 0.000 1.015 20 T CA -0.070 61.947 62.100 -0.138 0.000 1.007 20 T CB 1.125 69.924 68.868 -0.115 0.000 1.034 20 T HN 0.679 nan 8.240 nan 0.000 0.446 21 I N 2.887 123.447 120.570 -0.018 0.000 2.562 21 I HA 0.639 4.809 4.170 0.000 0.000 0.301 21 I C 0.633 176.823 176.117 0.122 0.000 1.003 21 I CA -0.572 60.780 61.300 0.087 0.000 1.127 21 I CB 2.285 40.389 38.000 0.173 0.000 1.304 21 I HN 0.704 nan 8.210 nan 0.000 0.446 22 T N 0.913 115.615 114.554 0.247 0.000 2.930 22 T HA 0.723 5.073 4.350 0.000 0.000 0.290 22 T C -0.944 174.030 174.700 0.457 0.000 1.052 22 T CA -0.692 61.614 62.100 0.344 0.000 1.017 22 T CB 1.722 70.722 68.868 0.219 0.000 1.137 22 T HN 0.594 nan 8.240 nan 0.000 0.511 23 c N 1.080 119.973 118.600 0.488 0.000 2.686 23 c HA 0.678 5.248 4.570 0.000 0.000 0.318 23 c C -0.675 173.624 174.090 0.349 0.000 1.160 23 c CA -0.569 55.975 56.329 0.358 0.000 1.396 23 c CB 1.822 44.475 42.510 0.238 0.000 1.924 23 c HN 1.051 nan 8.230 nan 0.000 0.471 24 Q N 1.790 121.732 119.800 0.237 0.000 2.342 24 Q HA 0.754 5.094 4.340 0.000 0.000 0.267 24 Q C -0.688 175.419 176.000 0.180 0.000 1.038 24 Q CA -0.297 55.636 55.803 0.217 0.000 0.832 24 Q CB 1.947 30.768 28.738 0.139 0.000 1.323 24 Q HN 0.903 nan 8.270 nan 0.000 0.448 25 A N 1.398 124.342 122.820 0.208 0.000 2.303 25 A HA 0.355 4.675 4.320 0.000 0.000 0.317 25 A C 0.716 178.357 177.584 0.096 0.000 1.149 25 A CA -0.148 51.976 52.037 0.145 0.000 0.822 25 A CB 0.956 20.077 19.000 0.201 0.000 1.131 25 A HN 0.919 nan 8.150 nan 0.000 0.493 26 S N 1.027 116.764 115.700 0.062 0.000 2.481 26 S HA 0.068 4.538 4.470 0.000 0.000 0.231 26 S C 0.549 175.173 174.600 0.040 0.000 0.996 26 S CA 0.796 59.023 58.200 0.045 0.000 0.942 26 S CB -0.174 63.045 63.200 0.032 0.000 0.768 26 S HN 0.737 nan 8.310 nan 0.000 0.520 27 Q N 0.119 119.946 119.800 0.046 0.000 2.462 27 Q HA 0.349 4.690 4.340 0.000 0.000 0.285 27 Q C -1.709 174.329 176.000 0.063 0.000 1.035 27 Q CA -0.736 55.091 55.803 0.040 0.000 0.799 27 Q CB 1.403 30.153 28.738 0.020 0.000 1.452 27 Q HN 0.113 nan 8.270 nan 0.000 0.404 28 D N 2.384 122.818 120.400 0.057 0.000 2.376 28 D HA 0.004 4.645 4.640 0.000 0.000 0.278 28 D C 0.473 176.834 176.300 0.101 0.000 1.384 28 D CA 0.390 54.437 54.000 0.078 0.000 1.033 28 D CB 0.455 41.286 40.800 0.051 0.000 1.102 28 D HN 0.529 nan 8.370 nan 0.000 0.530 29 I N 0.710 121.376 120.570 0.161 0.000 3.810 29 I HA 0.092 4.262 4.170 0.000 0.000 0.322 29 I C 0.965 177.205 176.117 0.206 0.000 1.288 29 I CA -0.566 60.810 61.300 0.127 0.000 1.143 29 I CB -0.203 37.815 38.000 0.030 0.000 1.012 29 I HN 0.280 nan 8.210 nan 0.000 0.423 30 N N 2.486 121.313 118.700 0.213 0.000 1.584 30 N HA -0.296 4.444 4.740 0.000 0.000 0.165 30 N C 0.377 176.001 175.510 0.190 0.000 0.759 30 N CA 2.315 55.465 53.050 0.166 0.000 1.144 30 N CB -0.646 37.953 38.487 0.186 0.000 1.365 30 N HN 0.311 nan 8.380 nan 0.000 0.454 31 K N -0.342 120.020 120.400 -0.063 0.000 2.506 31 K HA 0.192 4.512 4.320 0.000 0.000 0.204 31 K C -0.819 175.517 176.600 -0.440 0.000 1.045 31 K CA 0.096 56.322 56.287 -0.101 0.000 1.074 31 K CB 0.334 32.764 32.500 -0.116 0.000 0.842 31 K HN 0.447 nan 8.250 nan 0.000 0.514 32 Y N 1.237 121.330 120.300 -0.345 0.000 2.724 32 Y HA 0.318 4.869 4.550 0.000 0.000 0.332 32 Y C 0.307 175.590 175.900 -1.028 0.000 1.276 32 Y CA -0.147 57.389 58.100 -0.941 0.000 1.597 32 Y CB 0.168 38.069 38.460 -0.931 0.000 1.584 32 Y HN -0.067 nan 8.280 nan 0.000 0.478 33 I N 1.277 121.431 120.570 -0.692 0.000 2.686 33 I HA 0.771 4.941 4.170 0.000 0.000 0.295 33 I C -0.923 175.072 176.117 -0.204 0.000 1.114 33 I CA -0.829 60.147 61.300 -0.539 0.000 1.038 33 I CB 2.015 39.490 38.000 -0.874 0.000 1.238 33 I HN 0.385 nan 8.210 nan 0.000 0.420 34 A N 5.416 128.128 122.820 -0.181 0.000 2.479 34 A HA 0.813 5.133 4.320 0.000 0.000 0.296 34 A C -2.317 175.016 177.584 -0.418 0.000 1.121 34 A CA -0.437 51.532 52.037 -0.112 0.000 0.743 34 A CB 1.314 20.328 19.000 0.022 0.000 1.323 34 A HN 0.679 nan 8.150 nan 0.000 0.415 35 W N -0.201 121.013 121.300 -0.143 0.000 2.739 35 W HA 0.673 5.333 4.660 0.000 0.000 0.331 35 W C -1.367 174.963 176.519 -0.316 0.000 1.049 35 W CA 0.059 57.306 57.345 -0.164 0.000 1.234 35 W CB 1.654 30.939 29.460 -0.291 0.000 1.404 35 W HN 0.606 nan 8.180 nan 0.000 0.477 36 Y N 1.204 121.608 120.300 0.173 0.000 2.536 36 Y HA 0.429 4.979 4.550 0.000 0.000 0.347 36 Y C -0.003 175.941 175.900 0.074 0.000 1.000 36 Y CA -1.422 56.756 58.100 0.130 0.000 1.051 36 Y CB 2.179 40.733 38.460 0.156 0.000 1.259 36 Y HN 0.323 nan 8.280 nan 0.000 0.468 37 Q N 2.076 121.918 119.800 0.070 0.000 2.345 37 Q HA 0.489 4.829 4.340 0.000 0.000 0.268 37 Q C -1.640 174.280 176.000 -0.133 0.000 1.054 37 Q CA -0.844 54.779 55.803 -0.299 0.000 0.835 37 Q CB 2.109 30.683 28.738 -0.272 0.000 1.339 37 Q HN 0.791 nan 8.270 nan 0.000 0.447 38 Q N 2.807 122.482 119.800 -0.209 0.000 2.269 38 Q HA 0.299 4.639 4.340 0.000 0.000 0.263 38 Q C -1.304 174.657 176.000 -0.066 0.000 0.983 38 Q CA -0.752 55.021 55.803 -0.050 0.000 0.777 38 Q CB 1.535 30.330 28.738 0.095 0.000 1.273 38 Q HN 0.516 nan 8.270 nan 0.000 0.440 39 K N 2.565 122.940 120.400 -0.043 0.000 2.098 39 K HA 0.515 4.835 4.320 0.000 0.000 0.244 39 K C -2.307 174.286 176.600 -0.012 0.000 1.014 39 K CA -1.836 54.436 56.287 -0.025 0.000 0.917 39 K CB 0.176 32.666 32.500 -0.016 0.000 1.072 39 K HN 0.462 nan 8.250 nan 0.000 0.477 40 P HA 0.091 nan 4.420 nan 0.000 0.278 40 P C 0.332 177.625 177.300 -0.011 0.000 1.238 40 P CA 0.040 63.138 63.100 -0.003 0.000 0.794 40 P CB 0.428 32.130 31.700 0.004 0.000 0.955 41 G N 1.181 109.971 108.800 -0.017 0.000 2.203 41 G HA2 -0.242 3.718 3.960 0.000 0.000 0.263 41 G HA3 -0.242 3.718 3.960 0.000 0.000 0.263 41 G C -0.015 174.868 174.900 -0.027 0.000 1.012 41 G CA 0.326 45.412 45.100 -0.023 0.000 0.749 41 G HN 0.657 nan 8.290 nan 0.000 0.512 42 K N -0.629 119.753 120.400 -0.030 0.000 2.443 42 K HA 0.758 5.078 4.320 0.000 0.000 0.251 42 K C 0.106 176.678 176.600 -0.045 0.000 0.972 42 K CA -0.393 55.875 56.287 -0.032 0.000 0.833 42 K CB 2.127 34.614 32.500 -0.022 0.000 1.317 42 K HN 0.512 nan 8.250 nan 0.000 0.441 43 A N 2.204 124.997 122.820 -0.046 0.000 2.388 43 A HA 0.390 4.710 4.320 0.000 0.000 0.257 43 A C -2.242 175.317 177.584 -0.042 0.000 1.095 43 A CA -1.129 50.870 52.037 -0.064 0.000 0.791 43 A CB -0.560 18.406 19.000 -0.056 0.000 1.029 43 A HN 0.352 nan 8.150 nan 0.000 0.489 44 P HA 0.067 nan 4.420 nan 0.000 0.263 44 P C -0.379 177.014 177.300 0.155 0.000 1.175 44 P CA 0.432 63.536 63.100 0.006 0.000 0.761 44 P CB 0.292 31.889 31.700 -0.173 0.000 0.794 45 R N 2.873 123.494 120.500 0.201 0.000 2.360 45 R HA 0.207 4.547 4.340 0.000 0.000 0.318 45 R C -0.266 176.100 176.300 0.109 0.000 0.950 45 R CA -0.591 55.596 56.100 0.144 0.000 0.837 45 R CB 0.664 30.984 30.300 0.032 0.000 1.165 45 R HN 0.472 nan 8.270 nan 0.000 0.458 46 Q N 4.234 124.017 119.800 -0.028 0.000 2.311 46 Q HA 0.050 4.390 4.340 0.000 0.000 0.272 46 Q C 0.076 175.908 176.000 -0.281 0.000 1.012 46 Q CA 0.266 55.719 55.803 -0.584 0.000 0.891 46 Q CB 0.946 29.355 28.738 -0.549 0.000 1.201 46 Q HN 0.765 nan 8.270 nan 0.000 0.391 47 L N 3.899 124.974 121.223 -0.246 0.000 2.577 47 L HA 0.341 4.681 4.340 0.000 0.000 0.225 47 L C 0.327 177.203 176.870 0.010 0.000 1.053 47 L CA 0.219 55.002 54.840 -0.096 0.000 0.866 47 L CB 0.555 42.576 42.059 -0.063 0.000 1.132 47 L HN 0.544 nan 8.230 nan 0.000 0.486 48 I N 0.241 120.836 120.570 0.041 0.000 2.769 48 I HA 0.383 4.553 4.170 0.000 0.000 0.298 48 I C -1.019 175.157 176.117 0.098 0.000 1.128 48 I CA -0.603 60.799 61.300 0.169 0.000 1.031 48 I CB 2.455 40.707 38.000 0.419 0.000 1.235 48 I HN 0.091 nan 8.210 nan 0.000 0.423 49 R N 3.234 123.835 120.500 0.169 0.000 2.771 49 R HA 0.558 4.898 4.340 0.000 0.000 0.274 49 R C -1.343 175.129 176.300 0.287 0.000 0.987 49 R CA -0.924 55.278 56.100 0.171 0.000 0.908 49 R CB 0.817 31.241 30.300 0.205 0.000 1.213 49 R HN 0.486 nan 8.270 nan 0.000 0.468 50 Y N 1.049 121.477 120.300 0.214 0.000 3.305 50 Y HA -0.325 4.225 4.550 0.000 0.000 0.212 50 Y C 0.619 176.554 175.900 0.057 0.000 1.248 50 Y CA 1.234 59.359 58.100 0.042 0.000 1.359 50 Y CB -2.599 35.883 38.460 0.036 0.000 1.407 50 Y HN 1.074 nan 8.280 nan 0.000 0.572 51 T N -3.737 110.924 114.554 0.178 0.000 12.655 51 T HA -0.370 3.980 4.350 0.000 0.000 0.417 51 T C 0.984 175.883 174.700 0.331 0.000 1.457 51 T CA 2.354 64.631 62.100 0.295 0.000 2.398 51 T CB -1.500 67.548 68.868 0.300 0.000 2.819 51 T HN 1.011 nan 8.240 nan 0.000 0.750 52 S N 0.290 116.143 115.700 0.254 0.000 2.787 52 S HA 0.507 4.977 4.470 0.000 0.000 0.255 52 S C -0.050 174.655 174.600 0.175 0.000 1.051 52 S CA -0.021 58.300 58.200 0.202 0.000 1.124 52 S CB 0.233 63.520 63.200 0.145 0.000 1.104 52 S HN 0.866 nan 8.310 nan 0.000 0.623 53 I N 1.936 122.628 120.570 0.204 0.000 2.371 53 I HA 0.446 4.616 4.170 0.000 0.000 0.290 53 I C -0.317 175.897 176.117 0.162 0.000 1.028 53 I CA -0.714 60.683 61.300 0.163 0.000 1.345 53 I CB 0.541 38.634 38.000 0.155 0.000 1.407 53 I HN 0.170 nan 8.210 nan 0.000 0.501 54 L N 7.715 129.012 121.223 0.123 0.000 2.367 54 L HA 0.256 4.596 4.340 0.000 0.000 0.275 54 L C -0.172 176.747 176.870 0.082 0.000 1.129 54 L CA -0.580 54.326 54.840 0.109 0.000 0.839 54 L CB 1.260 43.377 42.059 0.097 0.000 1.133 54 L HN 0.475 nan 8.230 nan 0.000 0.453 55 V N 5.451 125.402 119.914 0.061 0.000 2.529 55 V HA -0.070 4.050 4.120 0.000 0.000 0.292 55 V C 0.580 176.692 176.094 0.030 0.000 1.028 55 V CA -0.428 61.894 62.300 0.036 0.000 1.074 55 V CB 1.155 32.975 31.823 -0.005 0.000 0.958 55 V HN 0.444 nan 8.190 nan 0.000 0.481 56 L N 5.830 127.073 121.223 0.033 0.000 2.653 56 L HA 0.282 4.623 4.340 0.000 0.000 0.288 56 L C 1.278 178.162 176.870 0.023 0.000 1.243 56 L CA 2.071 56.929 54.840 0.029 0.000 0.906 56 L CB -0.074 42.001 42.059 0.027 0.000 1.154 56 L HN 1.011 nan 8.230 nan 0.000 0.498 57 G N 1.973 110.790 108.800 0.028 0.000 2.175 57 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 57 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 57 G C 0.509 175.426 174.900 0.028 0.000 0.982 57 G CA 0.186 45.302 45.100 0.026 0.000 0.641 57 G HN 0.791 nan 8.290 nan 0.000 0.527 58 T N 3.395 117.966 114.554 0.028 0.000 2.749 58 T HA 0.510 4.860 4.350 0.000 0.000 0.295 58 T C -1.925 172.838 174.700 0.105 0.000 0.936 58 T CA -0.633 61.478 62.100 0.018 0.000 1.060 58 T CB 1.514 70.372 68.868 -0.017 0.000 0.904 58 T HN 0.095 nan 8.240 nan 0.000 0.500 59 P HA -0.024 nan 4.420 nan 0.000 0.263 59 P C 0.762 178.218 177.300 0.261 0.000 1.168 59 P CA 0.148 63.397 63.100 0.249 0.000 0.759 59 P CB 0.434 32.367 31.700 0.389 0.000 0.782 60 S N 3.548 119.330 115.700 0.136 0.000 2.603 60 S HA -0.145 4.325 4.470 0.000 0.000 0.229 60 S C 1.581 176.207 174.600 0.044 0.000 0.972 60 S CA 0.369 58.622 58.200 0.090 0.000 0.935 60 S CB -0.623 62.603 63.200 0.045 0.000 0.769 60 S HN 0.542 nan 8.310 nan 0.000 0.536 61 R N -0.261 120.250 120.500 0.018 0.000 2.235 61 R HA 0.116 4.456 4.340 0.000 0.000 0.213 61 R C -0.582 175.524 176.300 -0.323 0.000 1.059 61 R CA 0.388 56.384 56.100 -0.173 0.000 0.997 61 R CB -0.243 29.902 30.300 -0.259 0.000 0.884 61 R HN 0.431 nan 8.270 nan 0.000 0.462 62 F N 1.143 121.020 119.950 -0.122 0.000 2.399 62 F HA 0.369 4.897 4.527 0.000 0.000 0.334 62 F C 0.365 176.050 175.800 -0.191 0.000 1.097 62 F CA -0.203 57.664 58.000 -0.221 0.000 1.076 62 F CB 1.897 40.870 39.000 -0.044 0.000 1.162 62 F HN 0.096 nan 8.300 nan 0.000 0.495 63 S N 0.785 116.395 115.700 -0.150 0.000 2.611 63 S HA 0.909 5.379 4.470 0.000 0.000 0.268 63 S C -0.928 173.596 174.600 -0.127 0.000 1.156 63 S CA -0.711 57.445 58.200 -0.073 0.000 0.817 63 S CB 1.586 64.739 63.200 -0.079 0.000 1.122 63 S HN 1.033 nan 8.310 nan 0.000 0.466 64 G N -0.277 108.534 108.800 0.017 0.000 2.660 64 G HA2 0.724 4.684 3.960 0.000 0.000 0.294 64 G HA3 0.724 4.684 3.960 0.000 0.000 0.294 64 G C -1.375 173.597 174.900 0.119 0.000 1.369 64 G CA -0.667 44.474 45.100 0.068 0.000 0.912 64 G HN 0.881 nan 8.290 nan 0.000 0.479 65 S N -1.640 114.159 115.700 0.164 0.000 2.556 65 S HA 0.959 5.429 4.470 0.000 0.000 0.271 65 S C -0.027 174.715 174.600 0.237 0.000 1.135 65 S CA 0.289 58.581 58.200 0.152 0.000 0.858 65 S CB 1.939 65.177 63.200 0.064 0.000 1.114 65 S HN 2.185 nan 8.310 nan 0.000 0.468 66 G N 0.971 109.863 108.800 0.154 0.000 2.368 66 G HA2 0.469 4.429 3.960 0.000 0.000 0.302 66 G HA3 0.469 4.429 3.960 0.000 0.000 0.302 66 G C -1.308 173.535 174.900 -0.094 0.000 1.329 66 G CA 0.047 45.153 45.100 0.010 0.000 0.935 66 G HN 1.713 nan 8.290 nan 0.000 0.590 67 S N -1.724 113.640 115.700 -0.559 0.000 2.614 67 S HA 0.795 5.265 4.470 0.000 0.000 0.280 67 S C 0.955 175.251 174.600 -0.505 0.000 1.111 67 S CA 0.659 58.668 58.200 -0.318 0.000 0.847 67 S CB 1.120 64.240 63.200 -0.133 0.000 1.079 67 S HN 2.991 nan 8.310 nan 0.000 0.452 68 G N 2.648 111.357 108.800 -0.152 0.000 2.815 68 G HA2 -0.356 3.604 3.960 0.000 0.000 0.326 68 G HA3 -0.356 3.604 3.960 0.000 0.000 0.326 68 G C 0.591 175.477 174.900 -0.023 0.000 1.191 68 G CA 0.675 45.735 45.100 -0.068 0.000 0.965 68 G HN 1.054 nan 8.290 nan 0.000 0.564 69 R N 1.124 121.532 120.500 -0.153 0.000 2.446 69 R HA 0.250 4.590 4.340 0.000 0.000 0.254 69 R C -0.617 175.640 176.300 -0.072 0.000 0.918 69 R CA 0.184 56.298 56.100 0.022 0.000 1.069 69 R CB 1.028 31.349 30.300 0.035 0.000 1.194 69 R HN 0.485 nan 8.270 nan 0.000 0.534 70 D N 0.853 120.937 120.400 -0.528 0.000 2.391 70 D HA 0.409 5.049 4.640 0.000 0.000 0.245 70 D C -0.775 175.096 176.300 -0.715 0.000 1.069 70 D CA -0.077 53.693 54.000 -0.383 0.000 0.831 70 D CB 1.503 42.186 40.800 -0.196 0.000 1.204 70 D HN -0.187 nan 8.370 nan 0.000 0.503 71 F N 0.171 120.218 119.950 0.163 0.000 2.631 71 F HA 0.412 4.939 4.527 0.000 0.000 0.308 71 F C 0.232 176.214 175.800 0.303 0.000 1.097 71 F CA -0.913 57.232 58.000 0.241 0.000 0.952 71 F CB 1.870 41.062 39.000 0.320 0.000 1.307 71 F HN 0.153 nan 8.300 nan 0.000 0.450 72 S N 0.836 116.791 115.700 0.424 0.000 2.595 72 S HA 0.867 5.337 4.470 0.000 0.000 0.281 72 S C -1.678 172.889 174.600 -0.054 0.000 1.117 72 S CA -0.729 57.585 58.200 0.189 0.000 0.873 72 S CB 2.579 65.820 63.200 0.069 0.000 1.108 72 S HN 0.723 nan 8.310 nan 0.000 0.477 73 F N 1.050 120.641 119.950 -0.598 0.000 2.561 73 F HA 0.765 5.292 4.527 0.000 0.000 0.313 73 F C -1.082 174.421 175.800 -0.494 0.000 1.126 73 F CA -0.082 57.381 58.000 -0.896 0.000 0.918 73 F CB 1.922 39.672 39.000 -2.084 0.000 1.199 73 F HN 0.774 nan 8.300 nan 0.000 0.444 74 S N 5.994 121.111 115.700 -0.971 0.000 2.570 74 S HA 0.719 5.189 4.470 0.000 0.000 0.286 74 S C -1.017 173.049 174.600 -0.891 0.000 1.099 74 S CA -0.724 57.021 58.200 -0.759 0.000 0.913 74 S CB 2.030 64.985 63.200 -0.409 0.000 1.085 74 S HN 0.561 nan 8.310 nan 0.000 0.480 75 I N 2.469 122.621 120.570 -0.696 0.000 2.466 75 I HA 0.263 4.433 4.170 0.000 0.000 0.279 75 I C -0.014 175.823 176.117 -0.466 0.000 1.033 75 I CA -0.412 60.456 61.300 -0.720 0.000 1.123 75 I CB 1.509 39.075 38.000 -0.722 0.000 1.237 75 I HN 0.663 nan 8.210 nan 0.000 0.460 76 S N 3.815 119.280 115.700 -0.391 0.000 2.489 76 S HA 0.403 4.874 4.470 0.000 0.000 0.277 76 S C 0.184 174.639 174.600 -0.241 0.000 1.230 76 S CA -0.471 57.573 58.200 -0.260 0.000 1.053 76 S CB 0.408 63.488 63.200 -0.201 0.000 0.955 76 S HN 0.795 nan 8.310 nan 0.000 0.488 77 N N -0.244 118.345 118.700 -0.186 0.000 2.771 77 N HA -0.128 4.612 4.740 0.000 0.000 0.249 77 N C -0.297 175.112 175.510 -0.168 0.000 1.069 77 N CA 0.494 53.454 53.050 -0.149 0.000 0.688 77 N CB -2.167 36.246 38.487 -0.124 0.000 0.928 77 N HN 0.665 nan 8.380 nan 0.000 0.551 78 V N -1.504 118.304 119.914 -0.176 0.000 2.814 78 V HA 0.403 4.524 4.120 0.000 0.000 0.307 78 V C 1.269 177.307 176.094 -0.093 0.000 1.089 78 V CA 0.346 62.549 62.300 -0.162 0.000 1.212 78 V CB 0.603 32.349 31.823 -0.128 0.000 0.912 78 V HN 0.489 nan 8.190 nan 0.000 0.497 79 A N 2.999 125.784 122.820 -0.059 0.000 2.313 79 A HA 0.659 4.979 4.320 0.000 0.000 0.323 79 A C 1.254 178.844 177.584 0.010 0.000 1.133 79 A CA 0.142 52.167 52.037 -0.019 0.000 0.847 79 A CB 1.419 20.420 19.000 0.003 0.000 1.308 79 A HN 0.774 nan 8.150 nan 0.000 0.475 80 S N -0.242 115.462 115.700 0.007 0.000 2.383 80 S HA -0.137 4.333 4.470 0.000 0.000 0.229 80 S C 1.566 176.190 174.600 0.040 0.000 1.030 80 S CA 1.786 59.992 58.200 0.009 0.000 1.002 80 S CB -0.239 62.956 63.200 -0.009 0.000 0.829 80 S HN 0.787 nan 8.310 nan 0.000 0.467 81 E N 0.268 120.505 120.200 0.061 0.000 2.416 81 E HA -0.028 4.322 4.350 0.000 0.000 0.189 81 E C -0.170 176.526 176.600 0.161 0.000 1.091 81 E CA 0.371 56.824 56.400 0.088 0.000 0.889 81 E CB -0.199 29.549 29.700 0.080 0.000 1.015 81 E HN 0.359 nan 8.360 nan 0.000 0.479 82 D N 0.679 121.196 120.400 0.195 0.000 2.379 82 D HA 0.176 4.817 4.640 0.000 0.000 0.208 82 D C 0.574 177.089 176.300 0.358 0.000 1.065 82 D CA -0.166 54.046 54.000 0.353 0.000 0.848 82 D CB 0.326 41.291 40.800 0.275 0.000 0.949 82 D HN 0.273 nan 8.370 nan 0.000 0.509 83 I N 1.921 122.612 120.570 0.202 0.000 2.705 83 I HA 0.098 4.268 4.170 0.000 0.000 0.291 83 I C 0.276 176.481 176.117 0.148 0.000 1.146 83 I CA 0.204 61.602 61.300 0.163 0.000 1.383 83 I CB -0.333 37.708 38.000 0.069 0.000 1.454 83 I HN -0.091 nan 8.210 nan 0.000 0.581 84 A N 4.230 127.173 122.820 0.205 0.000 2.601 84 A HA 0.581 4.901 4.320 0.000 0.000 0.291 84 A C -0.615 176.944 177.584 -0.041 0.000 1.075 84 A CA -0.517 51.520 52.037 0.001 0.000 0.671 84 A CB 1.316 20.210 19.000 -0.177 0.000 1.277 84 A HN 0.348 nan 8.150 nan 0.000 0.417 85 S N -0.198 115.423 115.700 -0.131 0.000 2.580 85 S HA 0.638 5.108 4.470 0.000 0.000 0.274 85 S C -1.205 173.167 174.600 -0.380 0.000 1.329 85 S CA 0.299 58.413 58.200 -0.142 0.000 1.036 85 S CB 0.017 63.120 63.200 -0.162 0.000 0.919 85 S HN 0.403 nan 8.310 nan 0.000 0.515 86 Y N 1.059 121.213 120.300 -0.243 0.000 2.499 86 Y HA 0.581 5.132 4.550 0.000 0.000 0.347 86 Y C -0.816 174.890 175.900 -0.322 0.000 0.987 86 Y CA -0.809 57.213 58.100 -0.130 0.000 1.044 86 Y CB 1.304 39.767 38.460 0.004 0.000 1.245 86 Y HN 0.560 nan 8.280 nan 0.000 0.461 87 Y N 0.445 120.922 120.300 0.294 0.000 2.524 87 Y HA 0.580 5.130 4.550 0.000 0.000 0.347 87 Y C -0.184 175.769 175.900 0.087 0.000 1.005 87 Y CA -1.636 56.598 58.100 0.224 0.000 1.025 87 Y CB 1.414 39.996 38.460 0.202 0.000 1.275 87 Y HN 0.784 nan 8.280 nan 0.000 0.460 88 c N 1.806 120.356 118.600 -0.083 0.000 2.358 88 c HA 0.935 5.505 4.570 0.000 0.000 0.354 88 c C -0.723 173.159 174.090 -0.346 0.000 1.183 88 c CA -1.038 54.817 56.329 -0.791 0.000 2.150 88 c CB 0.793 42.483 42.510 -1.366 0.000 2.361 88 c HN 0.884 nan 8.230 nan 0.000 0.535 89 L N 2.610 123.562 121.223 -0.450 0.000 2.476 89 L HA 0.533 4.873 4.340 0.000 0.000 0.269 89 L C -0.580 176.105 176.870 -0.309 0.000 0.965 89 L CA -0.123 54.441 54.840 -0.461 0.000 0.845 89 L CB 1.859 43.556 42.059 -0.603 0.000 1.259 89 L HN 0.969 nan 8.230 nan 0.000 0.403 90 Q N 3.694 123.320 119.800 -0.290 0.000 2.274 90 Q HA 0.416 4.756 4.340 0.000 0.000 0.256 90 Q C -1.204 174.725 176.000 -0.118 0.000 0.927 90 Q CA 0.009 55.660 55.803 -0.252 0.000 0.939 90 Q CB 1.060 29.655 28.738 -0.238 0.000 1.201 90 Q HN 0.632 nan 8.270 nan 0.000 0.426 91 Y N 0.865 121.032 120.300 -0.220 0.000 2.634 91 Y HA 0.657 5.207 4.550 0.000 0.000 0.292 91 Y C 0.839 176.521 175.900 -0.365 0.000 0.996 91 Y CA -0.846 57.067 58.100 -0.312 0.000 1.165 91 Y CB 0.250 38.637 38.460 -0.122 0.000 1.194 91 Y HN 0.662 nan 8.280 nan 0.000 0.585 92 G N 0.778 109.365 108.800 -0.354 0.000 2.545 92 G HA2 -0.044 3.916 3.960 0.000 0.000 0.212 92 G HA3 -0.044 3.916 3.960 0.000 0.000 0.212 92 G C -0.045 174.657 174.900 -0.331 0.000 1.144 92 G CA 0.119 44.994 45.100 -0.375 0.000 0.813 92 G HN 0.357 nan 8.290 nan 0.000 0.531 93 N N -0.467 118.063 118.700 -0.283 0.000 2.685 93 N HA 0.411 5.152 4.740 0.000 0.000 0.252 93 N C 0.102 175.439 175.510 -0.288 0.000 1.261 93 N CA -0.464 52.440 53.050 -0.243 0.000 0.768 93 N CB 0.290 38.690 38.487 -0.145 0.000 1.304 93 N HN 0.089 nan 8.380 nan 0.000 0.536 94 L N -0.080 120.879 121.223 -0.441 0.000 7.985 94 L HA -0.332 4.008 4.340 0.000 0.000 0.056 94 L C -1.151 175.183 176.870 -0.893 0.000 1.311 94 L CA 0.736 55.249 54.840 -0.546 0.000 1.361 94 L CB -0.745 41.199 42.059 -0.193 0.000 2.974 94 L HN 0.479 nan 8.230 nan 0.000 1.224 95 Y N -1.260 118.992 120.300 -0.079 0.000 2.470 95 Y HA 0.636 5.186 4.550 0.000 0.000 0.341 95 Y C -0.304 175.513 175.900 -0.139 0.000 1.021 95 Y CA -0.540 57.481 58.100 -0.132 0.000 1.025 95 Y CB 2.286 40.653 38.460 -0.154 0.000 1.266 95 Y HN 0.333 nan 8.280 nan 0.000 0.448 96 T N 2.887 117.390 114.554 -0.085 0.000 3.237 96 T HA 0.461 4.811 4.350 0.000 0.000 0.319 96 T C -1.176 173.410 174.700 -0.191 0.000 1.037 96 T CA -0.787 61.269 62.100 -0.074 0.000 1.048 96 T CB 0.694 69.537 68.868 -0.042 0.000 1.081 96 T HN 0.247 nan 8.240 nan 0.000 0.455 97 F N 1.650 121.571 119.950 -0.048 0.000 2.379 97 F HA 0.635 5.162 4.527 0.000 0.000 0.332 97 F C 1.366 177.161 175.800 -0.009 0.000 1.096 97 F CA -0.111 57.849 58.000 -0.067 0.000 1.105 97 F CB 1.061 39.980 39.000 -0.135 0.000 1.189 97 F HN 0.750 nan 8.300 nan 0.000 0.515 98 G N 0.532 109.469 108.800 0.227 0.000 2.572 98 G HA2 0.407 4.367 3.960 0.000 0.000 0.261 98 G HA3 0.407 4.367 3.960 0.000 0.000 0.261 98 G C 0.579 175.650 174.900 0.285 0.000 1.197 98 G CA -0.204 45.008 45.100 0.186 0.000 0.870 98 G HN 0.905 nan 8.290 nan 0.000 0.548 99 A N -0.465 122.482 122.820 0.211 0.000 2.216 99 A HA 0.485 4.805 4.320 0.000 0.000 0.214 99 A C 1.600 179.325 177.584 0.236 0.000 1.160 99 A CA 1.543 53.707 52.037 0.212 0.000 0.725 99 A CB -1.032 18.048 19.000 0.134 0.000 0.784 99 A HN 2.586 nan 8.150 nan 0.000 0.472 100 G N -2.812 106.090 108.800 0.170 0.000 2.712 100 G HA2 0.141 4.102 3.960 0.000 0.000 0.683 100 G HA3 0.141 4.102 3.960 0.000 0.000 0.683 100 G C -0.453 174.386 174.900 -0.102 0.000 1.320 100 G CA -0.348 44.600 45.100 -0.253 0.000 0.847 100 G HN 0.862 nan 8.290 nan 0.000 0.553 101 T N 1.352 115.823 114.554 -0.139 0.000 3.109 101 T HA 0.497 4.847 4.350 0.000 0.000 0.311 101 T C -0.236 174.498 174.700 0.057 0.000 1.011 101 T CA -0.756 61.360 62.100 0.027 0.000 1.026 101 T CB 1.184 70.126 68.868 0.124 0.000 1.047 101 T HN 0.736 nan 8.240 nan 0.000 0.448 102 K N 3.274 123.710 120.400 0.060 0.000 2.285 102 K HA 0.498 4.818 4.320 0.000 0.000 0.286 102 K C -0.302 176.384 176.600 0.142 0.000 1.072 102 K CA -0.711 55.634 56.287 0.097 0.000 0.913 102 K CB 1.489 34.034 32.500 0.074 0.000 1.067 102 K HN 0.472 nan 8.250 nan 0.000 0.479 103 L N 2.666 124.015 121.223 0.211 0.000 2.265 103 L HA 0.271 4.611 4.340 0.000 0.000 0.288 103 L C -0.820 176.146 176.870 0.160 0.000 1.058 103 L CA -0.236 54.715 54.840 0.185 0.000 0.809 103 L CB 0.798 43.000 42.059 0.238 0.000 1.179 103 L HN 0.656 nan 8.230 nan 0.000 0.429 104 E N 4.686 124.966 120.200 0.133 0.000 2.199 104 E HA 0.482 4.832 4.350 0.000 0.000 0.269 104 E C -1.041 175.634 176.600 0.125 0.000 0.899 104 E CA -0.547 55.940 56.400 0.145 0.000 0.772 104 E CB 2.570 32.380 29.700 0.184 0.000 1.155 104 E HN 0.596 nan 8.360 nan 0.000 0.408 105 I N 2.883 123.521 120.570 0.113 0.000 2.392 105 I HA 0.235 4.405 4.170 0.000 0.000 0.295 105 I C -0.326 175.857 176.117 0.110 0.000 0.985 105 I CA -0.652 60.692 61.300 0.074 0.000 1.221 105 I CB 1.216 39.229 38.000 0.022 0.000 1.366 105 I HN 0.276 nan 8.210 nan 0.000 0.467 106 K N 6.454 126.894 120.400 0.067 0.000 2.227 106 K HA 0.378 4.698 4.320 0.000 0.000 0.280 106 K C -0.440 176.038 176.600 -0.203 0.000 1.041 106 K CA -0.418 55.895 56.287 0.044 0.000 0.905 106 K CB 1.110 33.659 32.500 0.082 0.000 1.068 106 K HN 0.532 nan 8.250 nan 0.000 0.470 107 R N 1.468 121.590 120.500 -0.630 0.000 3.076 107 R HA 0.733 5.073 4.340 0.000 0.000 0.239 107 R C -0.420 175.535 176.300 -0.574 0.000 1.392 107 R CA -0.970 54.800 56.100 -0.550 0.000 1.044 107 R CB 0.432 30.421 30.300 -0.517 0.000 1.389 107 R HN 0.473 nan 8.270 nan 0.000 0.498 108 A N 0.472 123.098 122.820 -0.324 0.000 2.297 108 A HA 0.135 4.455 4.320 0.000 0.000 0.279 108 A C -0.714 176.786 177.584 -0.140 0.000 1.219 108 A CA 0.340 52.273 52.037 -0.173 0.000 0.827 108 A CB -0.365 18.582 19.000 -0.089 0.000 1.129 108 A HN 0.710 nan 8.150 nan 0.000 0.511 109 D N -0.926 119.481 120.400 0.012 0.000 2.308 109 D HA 0.619 5.259 4.640 0.000 0.000 0.242 109 D C -0.372 176.012 176.300 0.139 0.000 1.059 109 D CA 0.646 54.729 54.000 0.138 0.000 0.830 109 D CB 1.557 42.427 40.800 0.117 0.000 1.161 109 D HN 0.767 nan 8.370 nan 0.000 0.494 110 A N 1.412 124.374 122.820 0.237 0.000 2.380 110 A HA 0.857 5.177 4.320 0.000 0.000 0.315 110 A C -0.741 177.046 177.584 0.338 0.000 1.101 110 A CA -0.731 51.443 52.037 0.228 0.000 0.771 110 A CB 1.519 20.643 19.000 0.207 0.000 1.287 110 A HN 0.556 nan 8.150 nan 0.000 0.436 111 A N 2.332 125.314 122.820 0.270 0.000 2.306 111 A HA 0.791 5.111 4.320 0.000 0.000 0.314 111 A C -2.528 175.207 177.584 0.251 0.000 1.164 111 A CA -1.804 50.425 52.037 0.321 0.000 0.822 111 A CB 0.083 19.195 19.000 0.186 0.000 1.130 111 A HN 0.604 nan 8.150 nan 0.000 0.496 112 P HA 0.090 nan 4.420 nan 0.000 0.266 112 P C -0.032 177.297 177.300 0.049 0.000 1.215 112 P CA 0.326 63.457 63.100 0.051 0.000 0.763 112 P CB 0.312 31.793 31.700 -0.365 0.000 0.806 113 T N 0.491 115.103 114.554 0.096 0.000 3.414 113 T HA 0.234 4.584 4.350 0.000 0.000 0.304 113 T C 0.519 175.248 174.700 0.048 0.000 1.241 113 T CA -0.655 61.483 62.100 0.064 0.000 1.076 113 T CB -0.862 68.052 68.868 0.075 0.000 1.134 113 T HN 0.089 nan 8.240 nan 0.000 0.759 114 V N 3.015 122.933 119.914 0.007 0.000 2.673 114 V HA 0.267 4.387 4.120 0.000 0.000 0.303 114 V C 0.800 176.890 176.094 -0.007 0.000 1.046 114 V CA 0.108 62.402 62.300 -0.010 0.000 1.126 114 V CB 1.033 32.820 31.823 -0.060 0.000 0.934 114 V HN 0.912 nan 8.190 nan 0.000 0.487 115 S N 3.452 119.159 115.700 0.012 0.000 2.599 115 S HA 0.823 5.293 4.470 0.000 0.000 0.294 115 S C -0.918 173.631 174.600 -0.084 0.000 1.094 115 S CA -0.550 57.607 58.200 -0.070 0.000 0.931 115 S CB 1.799 64.983 63.200 -0.026 0.000 1.093 115 S HN 0.607 nan 8.310 nan 0.000 0.488 116 I N 2.038 122.412 120.570 -0.326 0.000 2.619 116 I HA 0.667 4.837 4.170 0.000 0.000 0.292 116 I C -2.102 173.706 176.117 -0.515 0.000 1.100 116 I CA -0.546 60.667 61.300 -0.146 0.000 1.043 116 I CB 1.188 39.246 38.000 0.096 0.000 1.239 116 I HN 0.550 nan 8.210 nan 0.000 0.420 117 F N 7.431 127.395 119.950 0.023 0.000 2.562 117 F HA 0.600 5.127 4.527 0.000 0.000 0.319 117 F C -2.442 173.178 175.800 -0.301 0.000 1.154 117 F CA -2.032 55.885 58.000 -0.139 0.000 0.931 117 F CB 1.390 40.344 39.000 -0.076 0.000 1.198 117 F HN 0.214 nan 8.300 nan 0.000 0.444 118 P HA 0.337 nan 4.420 nan 0.000 0.279 118 P C -2.665 174.442 177.300 -0.322 0.000 1.252 118 P CA -1.830 60.864 63.100 -0.677 0.000 0.811 118 P CB 0.245 31.288 31.700 -1.096 0.000 1.035 119 P HA -0.038 nan 4.420 nan 0.000 0.264 119 P C 0.228 177.410 177.300 -0.196 0.000 1.179 119 P CA 0.468 63.365 63.100 -0.338 0.000 0.763 119 P CB 0.014 31.386 31.700 -0.547 0.000 0.806 120 S N 0.785 116.401 115.700 -0.140 0.000 2.585 120 S HA 0.048 4.518 4.470 0.000 0.000 0.273 120 S C 1.595 176.156 174.600 -0.065 0.000 1.339 120 S CA 0.335 58.484 58.200 -0.085 0.000 1.028 120 S CB 0.597 63.753 63.200 -0.073 0.000 0.906 120 S HN 0.582 nan 8.310 nan 0.000 0.528 121 T N 0.656 115.190 114.554 -0.035 0.000 2.607 121 T HA -0.273 4.078 4.350 0.000 0.000 0.267 121 T C 1.611 176.297 174.700 -0.023 0.000 1.049 121 T CA 2.280 64.371 62.100 -0.015 0.000 1.162 121 T CB -1.098 67.769 68.868 -0.003 0.000 0.863 121 T HN 0.889 nan 8.240 nan 0.000 0.424 122 E N 0.127 120.310 120.200 -0.027 0.000 2.113 122 E HA -0.347 4.003 4.350 0.000 0.000 0.210 122 E C 2.267 178.845 176.600 -0.038 0.000 1.040 122 E CA 2.117 58.500 56.400 -0.029 0.000 0.847 122 E CB -0.430 29.251 29.700 -0.032 0.000 0.755 122 E HN 0.816 nan 8.360 nan 0.000 0.459 123 Q N -0.475 119.292 119.800 -0.055 0.000 2.230 123 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 123 Q C 2.051 178.012 176.000 -0.064 0.000 0.963 123 Q CA 0.720 56.483 55.803 -0.067 0.000 0.866 123 Q CB 0.087 28.768 28.738 -0.095 0.000 0.931 123 Q HN 0.329 nan 8.270 nan 0.000 0.452 124 L N 0.647 121.836 121.223 -0.057 0.000 2.156 124 L HA 0.012 4.352 4.340 0.000 0.000 0.208 124 L C 2.456 179.320 176.870 -0.009 0.000 1.095 124 L CA 1.544 56.365 54.840 -0.032 0.000 0.770 124 L CB -1.669 40.390 42.059 -0.000 0.000 0.914 124 L HN 0.324 nan 8.230 nan 0.000 0.439 125 A N -0.173 122.640 122.820 -0.011 0.000 1.884 125 A HA -0.278 4.042 4.320 0.000 0.000 0.219 125 A C 2.190 179.771 177.584 -0.006 0.000 1.197 125 A CA 2.599 54.633 52.037 -0.004 0.000 0.637 125 A CB -1.063 17.932 19.000 -0.008 0.000 0.827 125 A HN 0.505 nan 8.150 nan 0.000 0.450 126 T N -3.933 110.612 114.554 -0.015 0.000 3.194 126 T HA 0.397 4.747 4.350 0.000 0.000 0.251 126 T C 1.222 175.913 174.700 -0.014 0.000 1.132 126 T CA 1.053 63.143 62.100 -0.015 0.000 1.028 126 T CB -0.264 68.591 68.868 -0.022 0.000 0.976 126 T HN 1.910 nan 8.240 nan 0.000 0.535 127 G N -0.321 108.472 108.800 -0.011 0.000 2.141 127 G HA2 -0.018 3.942 3.960 0.000 0.000 0.242 127 G HA3 -0.018 3.942 3.960 0.000 0.000 0.242 127 G C 0.274 175.163 174.900 -0.019 0.000 0.982 127 G CA -0.322 44.775 45.100 -0.005 0.000 0.662 127 G HN 1.108 nan 8.290 nan 0.000 0.527 128 G N -0.745 108.030 108.800 -0.043 0.000 2.420 128 G HA2 0.874 4.834 3.960 0.000 0.000 0.331 128 G HA3 0.874 4.834 3.960 0.000 0.000 0.331 128 G C -0.338 174.488 174.900 -0.123 0.000 1.168 128 G CA 0.181 45.239 45.100 -0.070 0.000 0.936 128 G HN 1.556 nan 8.290 nan 0.000 0.479 129 A N 0.796 123.515 122.820 -0.170 0.000 2.343 129 A HA 0.779 5.099 4.320 0.000 0.000 0.308 129 A C -0.298 177.097 177.584 -0.315 0.000 1.092 129 A CA -0.579 51.263 52.037 -0.326 0.000 0.751 129 A CB 1.647 20.396 19.000 -0.417 0.000 1.203 129 A HN 0.714 nan 8.150 nan 0.000 0.452 130 S N 1.423 116.923 115.700 -0.334 0.000 2.745 130 S HA 0.444 4.915 4.470 0.000 0.000 0.283 130 S C -0.515 173.925 174.600 -0.267 0.000 1.170 130 S CA -0.405 57.636 58.200 -0.265 0.000 1.119 130 S CB 1.069 64.159 63.200 -0.183 0.000 1.035 130 S HN 0.694 nan 8.310 nan 0.000 0.483 131 V N 3.565 123.301 119.914 -0.297 0.000 2.432 131 V HA 0.548 4.668 4.120 0.000 0.000 0.275 131 V C 0.023 176.082 176.094 -0.058 0.000 1.043 131 V CA -0.605 61.577 62.300 -0.197 0.000 0.925 131 V CB 1.153 32.805 31.823 -0.286 0.000 0.985 131 V HN 0.541 nan 8.190 nan 0.000 0.466 132 V N 4.044 124.059 119.914 0.169 0.000 2.540 132 V HA 0.433 4.553 4.120 0.000 0.000 0.302 132 V C -0.340 176.090 176.094 0.561 0.000 1.035 132 V CA -0.436 62.043 62.300 0.298 0.000 0.873 132 V CB 1.956 33.828 31.823 0.081 0.000 0.992 132 V HN 1.043 nan 8.190 nan 0.000 0.428 133 c N 6.751 125.688 118.600 0.562 0.000 2.369 133 c HA 0.785 5.355 4.570 0.000 0.000 0.322 133 c C -0.946 173.307 174.090 0.272 0.000 1.258 133 c CA -0.500 56.062 56.329 0.389 0.000 1.487 133 c CB 0.462 43.042 42.510 0.115 0.000 2.165 133 c HN 0.725 nan 8.230 nan 0.000 0.483 134 L N 6.518 127.911 121.223 0.283 0.000 2.325 134 L HA 0.616 4.956 4.340 0.000 0.000 0.281 134 L C -0.206 176.752 176.870 0.148 0.000 1.004 134 L CA -0.050 54.926 54.840 0.226 0.000 0.823 134 L CB 1.515 43.759 42.059 0.307 0.000 1.236 134 L HN 0.683 nan 8.230 nan 0.000 0.415 135 M N 3.586 123.257 119.600 0.119 0.000 2.268 135 M HA 0.396 4.876 4.480 0.000 0.000 0.340 135 M C -0.094 176.356 176.300 0.250 0.000 1.099 135 M CA 0.139 55.491 55.300 0.087 0.000 1.053 135 M CB 0.223 32.770 32.600 -0.089 0.000 1.284 135 M HN 0.440 nan 8.290 nan 0.000 0.410 136 N N 1.565 120.394 118.700 0.214 0.000 2.493 136 N HA 0.312 5.052 4.740 0.000 0.000 0.275 136 N C -0.683 174.980 175.510 0.255 0.000 1.186 136 N CA -0.807 52.375 53.050 0.219 0.000 0.978 136 N CB 0.575 39.147 38.487 0.141 0.000 1.184 136 N HN 0.563 nan 8.380 nan 0.000 0.487 137 N N 0.708 119.498 118.700 0.151 0.000 2.631 137 N HA -0.228 4.512 4.740 0.000 0.000 0.303 137 N C -1.530 174.118 175.510 0.229 0.000 1.241 137 N CA 0.907 54.014 53.050 0.094 0.000 0.725 137 N CB -1.173 37.360 38.487 0.077 0.000 0.989 137 N HN 0.415 nan 8.380 nan 0.000 0.548 138 F N -1.065 118.973 119.950 0.148 0.000 2.662 138 F HA 0.825 5.352 4.527 0.000 0.000 0.312 138 F C -1.196 174.827 175.800 0.373 0.000 1.113 138 F CA -1.476 56.656 58.000 0.220 0.000 0.951 138 F CB 1.466 40.505 39.000 0.064 0.000 1.344 138 F HN 0.149 nan 8.300 nan 0.000 0.462 139 Y N 2.279 122.903 120.300 0.540 0.000 2.480 139 Y HA 0.604 5.154 4.550 0.000 0.000 0.329 139 Y C -2.987 173.136 175.900 0.371 0.000 1.127 139 Y CA -2.219 56.123 58.100 0.404 0.000 1.037 139 Y CB 2.523 41.109 38.460 0.210 0.000 1.320 139 Y HN 0.546 nan 8.280 nan 0.000 0.446 140 P HA 0.188 nan 4.420 nan 0.000 0.289 140 P C -0.114 177.182 177.300 -0.006 0.000 1.299 140 P CA -0.210 62.542 63.100 -0.579 0.000 0.766 140 P CB 0.728 32.162 31.700 -0.444 0.000 1.226 141 R N -0.717 119.590 120.500 -0.321 0.000 2.339 141 R HA 0.048 4.388 4.340 0.000 0.000 0.199 141 R C -0.471 175.842 176.300 0.022 0.000 1.018 141 R CA 0.483 56.391 56.100 -0.320 0.000 1.036 141 R CB -0.779 28.835 30.300 -1.143 0.000 0.899 141 R HN 0.221 nan 8.270 nan 0.000 0.473 142 D N 1.133 121.579 120.400 0.076 0.000 2.393 142 D HA 0.285 4.925 4.640 0.000 0.000 0.232 142 D C -1.025 175.338 176.300 0.105 0.000 1.192 142 D CA -0.126 53.912 54.000 0.063 0.000 0.882 142 D CB 0.685 41.498 40.800 0.021 0.000 1.038 142 D HN 0.256 nan 8.370 nan 0.000 0.499 143 I N 1.585 122.157 120.570 0.002 0.000 3.002 143 I HA 0.485 4.656 4.170 0.000 0.000 0.310 143 I C -0.688 175.365 176.117 -0.106 0.000 1.087 143 I CA -0.583 60.622 61.300 -0.159 0.000 1.017 143 I CB 1.732 39.402 38.000 -0.550 0.000 1.226 143 I HN 0.327 nan 8.210 nan 0.000 0.443 144 S N 3.991 119.613 115.700 -0.131 0.000 2.621 144 S HA 0.515 4.985 4.470 0.000 0.000 0.302 144 S C 0.089 174.618 174.600 -0.119 0.000 1.093 144 S CA -0.620 57.525 58.200 -0.092 0.000 1.017 144 S CB 1.972 65.130 63.200 -0.070 0.000 1.077 144 S HN 0.587 nan 8.310 nan 0.000 0.517 145 V N 1.371 121.235 119.914 -0.083 0.000 2.561 145 V HA 0.350 4.470 4.120 0.000 0.000 0.206 145 V C -0.179 175.814 176.094 -0.169 0.000 1.143 145 V CA 1.200 63.439 62.300 -0.101 0.000 1.198 145 V CB -0.955 30.866 31.823 -0.004 0.000 0.784 145 V HN 1.328 nan 8.190 nan 0.000 0.494 146 K N -0.478 119.869 120.400 -0.088 0.000 6.536 146 K HA -0.224 4.096 4.320 0.000 0.000 0.703 146 K C -1.565 174.947 176.600 -0.147 0.000 1.892 146 K CA 0.908 57.153 56.287 -0.070 0.000 1.651 146 K CB -2.199 30.258 32.500 -0.073 0.000 1.852 146 K HN 0.511 nan 8.250 nan 0.000 0.324 147 W N 3.473 124.791 121.300 0.031 0.000 2.376 147 W HA 0.404 5.064 4.660 0.000 0.000 0.312 147 W C -0.028 176.513 176.519 0.036 0.000 1.060 147 W CA -0.812 56.562 57.345 0.049 0.000 1.221 147 W CB 1.651 31.150 29.460 0.065 0.000 1.281 147 W HN 0.357 nan 8.180 nan 0.000 0.456 148 K N 5.109 125.676 120.400 0.277 0.000 2.507 148 K HA 0.447 4.767 4.320 0.000 0.000 0.253 148 K C -0.772 175.894 176.600 0.110 0.000 0.969 148 K CA -0.452 55.925 56.287 0.151 0.000 0.908 148 K CB 1.299 33.835 32.500 0.060 0.000 1.127 148 K HN 0.353 nan 8.250 nan 0.000 0.437 149 I N 2.919 123.532 120.570 0.071 0.000 2.312 149 I HA 0.116 4.286 4.170 0.000 0.000 0.290 149 I C -0.238 175.839 176.117 -0.066 0.000 1.008 149 I CA -0.462 60.784 61.300 -0.091 0.000 1.226 149 I CB 1.005 38.948 38.000 -0.096 0.000 1.371 149 I HN 0.639 nan 8.210 nan 0.000 0.468 150 D N 5.775 126.081 120.400 -0.156 0.000 2.708 150 D HA -0.205 4.435 4.640 0.000 0.000 0.236 150 D C 1.166 177.431 176.300 -0.059 0.000 1.146 150 D CA 1.460 55.391 54.000 -0.116 0.000 0.662 150 D CB -0.735 39.990 40.800 -0.125 0.000 1.059 150 D HN 1.158 nan 8.370 nan 0.000 0.428 151 G N -0.911 107.864 108.800 -0.041 0.000 2.498 151 G HA2 -0.348 3.612 3.960 0.000 0.000 0.229 151 G HA3 -0.348 3.612 3.960 0.000 0.000 0.229 151 G C 0.551 175.454 174.900 0.006 0.000 1.156 151 G CA 0.795 45.884 45.100 -0.019 0.000 0.680 151 G HN 0.837 nan 8.290 nan 0.000 0.512 152 T N 1.644 116.208 114.554 0.018 0.000 2.870 152 T HA 0.418 4.768 4.350 0.000 0.000 0.300 152 T C 0.094 174.834 174.700 0.066 0.000 0.989 152 T CA 0.373 62.497 62.100 0.041 0.000 1.139 152 T CB 0.780 69.681 68.868 0.054 0.000 0.920 152 T HN 0.288 nan 8.240 nan 0.000 0.537 153 E N 3.834 124.073 120.200 0.066 0.000 2.052 153 E HA 0.175 4.525 4.350 0.000 0.000 0.283 153 E C 0.180 176.839 176.600 0.099 0.000 1.071 153 E CA -0.397 56.058 56.400 0.092 0.000 0.851 153 E CB 0.536 30.278 29.700 0.070 0.000 1.066 153 E HN 0.549 nan 8.360 nan 0.000 0.396 154 R N 3.444 124.020 120.500 0.127 0.000 2.404 154 R HA 0.255 4.595 4.340 0.000 0.000 0.291 154 R C 0.842 177.211 176.300 0.115 0.000 1.025 154 R CA -0.167 55.991 56.100 0.097 0.000 0.991 154 R CB 0.776 31.116 30.300 0.065 0.000 1.053 154 R HN 0.512 nan 8.270 nan 0.000 0.479 155 R N 1.450 121.996 120.500 0.076 0.000 2.591 155 R HA 0.064 4.404 4.340 0.000 0.000 0.288 155 R C -0.301 176.025 176.300 0.044 0.000 0.947 155 R CA -0.122 56.026 56.100 0.081 0.000 1.085 155 R CB 0.025 30.372 30.300 0.079 0.000 1.618 155 R HN 0.590 nan 8.270 nan 0.000 0.524 156 D N 1.502 121.918 120.400 0.026 0.000 2.396 156 D HA 0.133 4.774 4.640 0.000 0.000 0.255 156 D C 0.079 176.374 176.300 -0.010 0.000 1.224 156 D CA 0.809 54.815 54.000 0.011 0.000 0.894 156 D CB 0.143 40.950 40.800 0.011 0.000 0.939 156 D HN 0.567 nan 8.370 nan 0.000 0.506 157 G N -0.557 108.230 108.800 -0.022 0.000 5.569 157 G HA2 0.299 4.259 3.960 0.000 0.000 0.192 157 G HA3 0.299 4.259 3.960 0.000 0.000 0.192 157 G C -0.827 174.020 174.900 -0.089 0.000 0.708 157 G CA -0.330 44.735 45.100 -0.059 0.000 0.628 157 G HN 0.074 nan 8.290 nan 0.000 0.345 158 V N 0.941 120.840 119.914 -0.025 0.000 2.760 158 V HA 0.752 4.873 4.120 0.000 0.000 0.309 158 V C -0.574 175.556 176.094 0.059 0.000 1.077 158 V CA -1.019 61.289 62.300 0.014 0.000 0.910 158 V CB 1.992 33.898 31.823 0.139 0.000 1.008 158 V HN 0.595 nan 8.190 nan 0.000 0.424 159 L N 1.632 122.895 121.223 0.068 0.000 2.356 159 L HA 0.855 5.196 4.340 0.000 0.000 0.277 159 L C -0.901 176.029 176.870 0.100 0.000 0.996 159 L CA 0.068 54.947 54.840 0.065 0.000 0.822 159 L CB 1.963 44.041 42.059 0.032 0.000 1.256 159 L HN 0.488 nan 8.230 nan 0.000 0.413 160 D N 2.496 122.949 120.400 0.089 0.000 2.248 160 D HA 0.519 5.159 4.640 0.000 0.000 0.246 160 D C -0.980 175.363 176.300 0.072 0.000 1.027 160 D CA -0.210 53.846 54.000 0.095 0.000 0.853 160 D CB 2.224 43.075 40.800 0.086 0.000 1.243 160 D HN 0.604 nan 8.370 nan 0.000 0.462 161 S N 0.808 116.555 115.700 0.078 0.000 2.672 161 S HA 0.444 4.915 4.470 0.000 0.000 0.291 161 S C -0.892 173.758 174.600 0.083 0.000 1.145 161 S CA -0.661 57.579 58.200 0.066 0.000 1.013 161 S CB 0.902 64.134 63.200 0.054 0.000 1.017 161 S HN 0.195 nan 8.310 nan 0.000 0.487 162 V N 3.834 123.793 119.914 0.076 0.000 2.435 162 V HA 0.612 4.732 4.120 0.000 0.000 0.290 162 V C 1.051 177.194 176.094 0.082 0.000 1.030 162 V CA -0.815 61.540 62.300 0.092 0.000 0.881 162 V CB 1.067 32.927 31.823 0.061 0.000 0.983 162 V HN 0.931 nan 8.190 nan 0.000 0.445 163 T N 0.536 115.147 114.554 0.095 0.000 2.793 163 T HA 0.333 4.683 4.350 0.000 0.000 0.299 163 T C -0.178 174.600 174.700 0.129 0.000 1.038 163 T CA -0.471 61.678 62.100 0.082 0.000 0.948 163 T CB 0.926 69.825 68.868 0.052 0.000 1.231 163 T HN 0.592 nan 8.240 nan 0.000 0.538 164 D N 0.281 120.735 120.400 0.089 0.000 2.294 164 D HA 0.217 4.857 4.640 0.000 0.000 0.250 164 D C -0.029 176.280 176.300 0.016 0.000 1.058 164 D CA -0.374 53.690 54.000 0.106 0.000 0.950 164 D CB 0.865 41.699 40.800 0.057 0.000 1.158 164 D HN 0.562 nan 8.370 nan 0.000 0.453 165 Q N 1.275 121.037 119.800 -0.063 0.000 2.244 165 Q HA -0.061 4.280 4.340 0.000 0.000 0.276 165 Q C -0.613 175.241 176.000 -0.243 0.000 1.122 165 Q CA -0.034 55.496 55.803 -0.454 0.000 0.920 165 Q CB 0.392 28.855 28.738 -0.458 0.000 1.186 165 Q HN 0.269 nan 8.270 nan 0.000 0.393 166 D N 2.204 122.452 120.400 -0.254 0.000 2.554 166 D HA -0.100 4.540 4.640 0.000 0.000 0.251 166 D C 0.332 176.575 176.300 -0.096 0.000 1.213 166 D CA 0.503 54.422 54.000 -0.135 0.000 0.900 166 D CB 0.591 41.317 40.800 -0.124 0.000 1.135 166 D HN 0.448 nan 8.370 nan 0.000 0.522 167 S N 2.941 118.611 115.700 -0.049 0.000 3.009 167 S HA -0.006 4.464 4.470 0.000 0.000 0.243 167 S C 1.131 175.725 174.600 -0.011 0.000 1.012 167 S CA 0.376 58.567 58.200 -0.015 0.000 1.113 167 S CB -0.004 63.203 63.200 0.011 0.000 0.827 167 S HN 0.334 nan 8.310 nan 0.000 0.495 168 K N 0.396 120.778 120.400 -0.029 0.000 2.567 168 K HA 0.177 4.497 4.320 0.000 0.000 0.199 168 K C 0.464 177.047 176.600 -0.029 0.000 1.412 168 K CA 0.751 57.026 56.287 -0.020 0.000 1.020 168 K CB 0.497 32.987 32.500 -0.015 0.000 1.487 168 K HN 0.362 nan 8.250 nan 0.000 0.531 169 D N -1.230 119.142 120.400 -0.046 0.000 2.540 169 D HA 0.156 4.796 4.640 0.000 0.000 0.229 169 D C -0.597 175.659 176.300 -0.073 0.000 1.250 169 D CA -0.101 53.871 54.000 -0.047 0.000 0.817 169 D CB 0.521 41.303 40.800 -0.030 0.000 1.060 169 D HN -0.096 nan 8.370 nan 0.000 0.508 170 S N -0.421 115.222 115.700 -0.096 0.000 3.533 170 S HA -0.184 4.286 4.470 0.000 0.000 0.347 170 S C 0.600 175.114 174.600 -0.143 0.000 1.101 170 S CA 1.200 59.325 58.200 -0.125 0.000 1.009 170 S CB -2.317 60.821 63.200 -0.105 0.000 0.916 170 S HN 0.877 nan 8.310 nan 0.000 0.496 171 T N -2.042 112.389 114.554 -0.204 0.000 2.870 171 T HA 0.792 5.142 4.350 0.000 0.000 0.277 171 T C -0.643 173.717 174.700 -0.567 0.000 1.000 171 T CA -0.701 61.272 62.100 -0.210 0.000 0.982 171 T CB 1.174 69.997 68.868 -0.076 0.000 1.249 171 T HN 0.126 nan 8.240 nan 0.000 0.589 172 Y N -0.548 119.506 120.300 -0.410 0.000 2.477 172 Y HA 0.635 5.185 4.550 0.000 0.000 0.347 172 Y C 0.114 175.494 175.900 -0.867 0.000 0.981 172 Y CA -0.805 56.924 58.100 -0.619 0.000 1.033 172 Y CB 2.740 40.741 38.460 -0.765 0.000 1.245 172 Y HN 0.804 nan 8.280 nan 0.000 0.455 173 S N 3.342 118.917 115.700 -0.209 0.000 2.568 173 S HA 0.800 5.270 4.470 0.000 0.000 0.302 173 S C -1.064 173.656 174.600 0.199 0.000 1.082 173 S CA -0.868 57.357 58.200 0.041 0.000 1.009 173 S CB 1.961 65.200 63.200 0.065 0.000 1.069 173 S HN 0.663 nan 8.310 nan 0.000 0.500 174 M N 1.636 121.445 119.600 0.348 0.000 2.484 174 M HA 0.687 5.167 4.480 0.000 0.000 0.289 174 M C -1.223 175.180 176.300 0.171 0.000 1.206 174 M CA -0.165 55.289 55.300 0.257 0.000 0.892 174 M CB 2.216 35.003 32.600 0.311 0.000 1.712 174 M HN 0.586 nan 8.290 nan 0.000 0.462 175 S N 1.965 117.744 115.700 0.132 0.000 2.526 175 S HA 0.839 5.309 4.470 0.000 0.000 0.293 175 S C -1.616 173.069 174.600 0.143 0.000 1.092 175 S CA -0.495 57.782 58.200 0.127 0.000 0.980 175 S CB 1.856 65.112 63.200 0.094 0.000 1.048 175 S HN 0.856 nan 8.310 nan 0.000 0.483 176 S N 2.305 118.127 115.700 0.204 0.000 2.594 176 S HA 0.670 5.140 4.470 0.000 0.000 0.296 176 S C -1.272 173.556 174.600 0.380 0.000 1.124 176 S CA -0.415 57.969 58.200 0.305 0.000 1.011 176 S CB 1.335 64.756 63.200 0.369 0.000 1.016 176 S HN 0.755 nan 8.310 nan 0.000 0.485 177 T N 5.074 119.768 114.554 0.233 0.000 2.809 177 T HA 0.401 4.751 4.350 0.000 0.000 0.296 177 T C -0.739 173.901 174.700 -0.099 0.000 1.015 177 T CA -0.365 61.782 62.100 0.078 0.000 0.954 177 T CB 0.825 69.700 68.868 0.010 0.000 0.950 177 T HN 0.547 nan 8.240 nan 0.000 0.450 178 L N 4.694 125.686 121.223 -0.385 0.000 2.259 178 L HA 0.605 4.945 4.340 0.000 0.000 0.288 178 L C 0.235 176.869 176.870 -0.393 0.000 1.051 178 L CA -0.136 54.329 54.840 -0.625 0.000 0.824 178 L CB 0.499 41.739 42.059 -1.364 0.000 1.206 178 L HN 0.611 nan 8.230 nan 0.000 0.429 179 S N 6.000 121.548 115.700 -0.253 0.000 2.462 179 S HA 0.905 5.375 4.470 0.000 0.000 0.294 179 S C -0.599 173.903 174.600 -0.163 0.000 1.144 179 S CA -0.662 57.421 58.200 -0.195 0.000 1.088 179 S CB 1.310 64.429 63.200 -0.134 0.000 1.009 179 S HN 0.680 nan 8.310 nan 0.000 0.484 180 L N -0.370 120.760 121.223 -0.154 0.000 2.630 180 L HA 0.682 5.022 4.340 0.000 0.000 0.258 180 L C -0.265 176.562 176.870 -0.070 0.000 1.072 180 L CA -1.058 53.722 54.840 -0.099 0.000 0.885 180 L CB 0.360 42.366 42.059 -0.088 0.000 1.502 180 L HN 0.501 nan 8.230 nan 0.000 0.406 181 T N 0.127 114.666 114.554 -0.025 0.000 2.916 181 T HA 0.100 4.450 4.350 0.000 0.000 0.303 181 T C 0.977 175.700 174.700 0.039 0.000 1.025 181 T CA -0.185 61.916 62.100 0.002 0.000 1.142 181 T CB 0.642 69.523 68.868 0.022 0.000 0.947 181 T HN 0.700 nan 8.240 nan 0.000 0.544 182 K N 1.637 122.058 120.400 0.034 0.000 2.519 182 K HA -0.052 4.268 4.320 0.000 0.000 0.196 182 K C 1.793 178.477 176.600 0.138 0.000 1.041 182 K CA 0.772 57.112 56.287 0.089 0.000 0.954 182 K CB -0.193 32.338 32.500 0.051 0.000 0.774 182 K HN 0.683 nan 8.250 nan 0.000 0.480 183 A N 0.442 123.323 122.820 0.100 0.000 2.063 183 A HA -0.054 4.266 4.320 0.000 0.000 0.211 183 A C 1.751 179.410 177.584 0.124 0.000 1.177 183 A CA 0.740 52.835 52.037 0.097 0.000 0.759 183 A CB -0.059 18.980 19.000 0.065 0.000 0.857 183 A HN 0.335 nan 8.150 nan 0.000 0.468 184 D N -1.181 119.294 120.400 0.124 0.000 2.137 184 D HA -0.161 4.480 4.640 0.000 0.000 0.202 184 D C 1.621 178.031 176.300 0.185 0.000 0.970 184 D CA 1.100 55.179 54.000 0.132 0.000 0.837 184 D CB -0.321 40.513 40.800 0.056 0.000 0.981 184 D HN 0.392 nan 8.370 nan 0.000 0.475 185 Y N 1.737 122.061 120.300 0.040 0.000 2.315 185 Y HA -0.124 4.427 4.550 0.000 0.000 0.288 185 Y C 1.795 177.822 175.900 0.211 0.000 1.154 185 Y CA 1.564 59.714 58.100 0.083 0.000 1.229 185 Y CB 0.075 38.520 38.460 -0.025 0.000 0.980 185 Y HN 0.006 nan 8.280 nan 0.000 0.540 186 E N -1.271 119.015 120.200 0.142 0.000 2.318 186 E HA -0.030 4.320 4.350 0.000 0.000 0.193 186 E C 2.088 178.747 176.600 0.098 0.000 0.998 186 E CA 0.833 57.258 56.400 0.041 0.000 0.859 186 E CB -0.135 29.604 29.700 0.065 0.000 0.812 186 E HN 0.376 nan 8.360 nan 0.000 0.492 187 S N 0.616 116.447 115.700 0.218 0.000 2.507 187 S HA -0.054 4.416 4.470 0.000 0.000 0.235 187 S C 0.289 174.912 174.600 0.038 0.000 0.988 187 S CA 0.826 59.123 58.200 0.161 0.000 0.944 187 S CB -0.122 63.202 63.200 0.207 0.000 0.762 187 S HN 0.303 nan 8.310 nan 0.000 0.526 188 H N -0.810 118.242 119.070 -0.029 0.000 2.797 188 H HA 0.518 5.074 4.556 0.000 0.000 0.362 188 H C 0.801 176.029 175.328 -0.166 0.000 1.183 188 H CA -1.124 54.850 56.048 -0.124 0.000 1.197 188 H CB 0.747 30.394 29.762 -0.192 0.000 1.835 188 H HN -0.018 nan 8.280 nan 0.000 0.567 189 N N -0.624 117.979 118.700 -0.161 0.000 2.428 189 N HA 0.055 4.795 4.740 0.000 0.000 0.249 189 N C -0.643 174.687 175.510 -0.300 0.000 1.092 189 N CA -0.044 52.910 53.050 -0.160 0.000 0.833 189 N CB 1.047 39.469 38.487 -0.109 0.000 1.575 189 N HN 0.233 nan 8.380 nan 0.000 0.476 190 L N 2.190 123.169 121.223 -0.408 0.000 2.283 190 L HA 0.328 4.668 4.340 0.000 0.000 0.287 190 L C -1.605 174.874 176.870 -0.652 0.000 1.073 190 L CA -0.269 54.334 54.840 -0.395 0.000 0.822 190 L CB 0.006 41.927 42.059 -0.230 0.000 1.186 190 L HN 0.072 nan 8.230 nan 0.000 0.436 191 Y N 3.486 123.586 120.300 -0.333 0.000 2.478 191 Y HA 0.423 4.973 4.550 0.000 0.000 0.329 191 Y C 0.286 176.119 175.900 -0.112 0.000 0.967 191 Y CA -0.545 57.375 58.100 -0.300 0.000 1.255 191 Y CB 1.419 39.389 38.460 -0.816 0.000 1.103 191 Y HN 0.481 nan 8.280 nan 0.000 0.497 192 T N 2.797 117.428 114.554 0.129 0.000 2.758 192 T HA 0.140 4.490 4.350 0.000 0.000 0.285 192 T C 0.545 175.286 174.700 0.068 0.000 0.981 192 T CA -0.394 61.759 62.100 0.088 0.000 0.965 192 T CB 1.096 69.972 68.868 0.013 0.000 0.927 192 T HN 0.941 nan 8.240 nan 0.000 0.448 193 c N 3.067 121.610 118.600 -0.095 0.000 3.400 193 c HA 0.265 4.836 4.570 0.000 0.000 0.290 193 c C 0.994 174.839 174.090 -0.409 0.000 1.318 193 c CA 0.531 56.541 56.329 -0.531 0.000 1.725 193 c CB -0.714 41.548 42.510 -0.413 0.000 2.171 193 c HN 1.031 nan 8.230 nan 0.000 0.521 194 E N -0.457 119.595 120.200 -0.246 0.000 7.494 194 E HA -0.155 4.195 4.350 0.000 0.000 0.452 194 E C -0.938 175.532 176.600 -0.217 0.000 0.340 194 E CA 0.698 56.989 56.400 -0.181 0.000 0.626 194 E CB -0.520 29.106 29.700 -0.124 0.000 0.958 194 E HN 1.110 nan 8.360 nan 0.000 0.286 195 V N 0.648 120.457 119.914 -0.176 0.000 3.159 195 V HA 0.838 4.958 4.120 0.000 0.000 0.308 195 V C -0.315 175.703 176.094 -0.126 0.000 1.190 195 V CA -0.665 61.526 62.300 -0.180 0.000 1.037 195 V CB 2.344 34.028 31.823 -0.232 0.000 1.060 195 V HN 0.499 nan 8.190 nan 0.000 0.437 196 V N 1.708 121.559 119.914 -0.106 0.000 2.380 196 V HA 0.474 4.594 4.120 0.000 0.000 0.286 196 V C -0.103 175.989 176.094 -0.003 0.000 1.015 196 V CA -0.235 62.035 62.300 -0.050 0.000 0.834 196 V CB 0.537 32.338 31.823 -0.036 0.000 1.009 196 V HN 1.084 nan 8.190 nan 0.000 0.428 197 H N 3.371 122.369 119.070 -0.120 0.000 2.505 197 H HA 0.407 4.963 4.556 0.000 0.000 0.358 197 H C 0.097 175.390 175.328 -0.058 0.000 1.304 197 H CA -0.873 55.104 56.048 -0.117 0.000 1.393 197 H CB 1.339 31.026 29.762 -0.125 0.000 1.591 197 H HN 0.342 nan 8.280 nan 0.000 0.595 198 K N 0.957 121.247 120.400 -0.183 0.000 2.827 198 K HA 0.077 4.397 4.320 0.000 0.000 0.222 198 K C 0.352 176.811 176.600 -0.235 0.000 1.114 198 K CA 0.131 56.314 56.287 -0.173 0.000 1.206 198 K CB -0.003 32.417 32.500 -0.133 0.000 1.035 198 K HN 0.516 nan 8.250 nan 0.000 0.464 199 T N -3.045 111.385 114.554 -0.206 0.000 3.080 199 T HA 0.217 4.567 4.350 0.000 0.000 0.280 199 T C -0.319 174.366 174.700 -0.026 0.000 0.926 199 T CA -0.152 61.878 62.100 -0.118 0.000 0.883 199 T CB 0.214 69.012 68.868 -0.116 0.000 1.194 199 T HN 0.028 nan 8.240 nan 0.000 0.541 200 S N 0.590 116.285 115.700 -0.007 0.000 2.502 200 S HA 0.514 4.984 4.470 0.000 0.000 0.304 200 S C 0.572 175.170 174.600 -0.003 0.000 1.097 200 S CA -0.579 57.626 58.200 0.008 0.000 1.045 200 S CB 1.483 64.697 63.200 0.022 0.000 1.019 200 S HN 0.321 nan 8.310 nan 0.000 0.481 201 S N 2.764 118.461 115.700 -0.004 0.000 2.906 201 S HA 0.269 4.739 4.470 0.000 0.000 0.234 201 S C 0.281 174.876 174.600 -0.007 0.000 0.973 201 S CA -0.107 58.089 58.200 -0.007 0.000 1.036 201 S CB -0.969 62.228 63.200 -0.005 0.000 0.798 201 S HN 0.881 nan 8.310 nan 0.000 0.498 202 S N -0.914 114.782 115.700 -0.008 0.000 2.655 202 S HA 0.444 4.914 4.470 0.000 0.000 0.263 202 S C -3.649 170.941 174.600 -0.016 0.000 1.091 202 S CA -1.406 56.787 58.200 -0.012 0.000 0.865 202 S CB 0.088 63.282 63.200 -0.011 0.000 1.146 202 S HN 0.057 nan 8.310 nan 0.000 0.482 203 P HA 0.500 nan 4.420 nan 0.000 0.282 203 P C -0.786 176.490 177.300 -0.040 0.000 1.249 203 P CA -0.626 62.451 63.100 -0.039 0.000 0.806 203 P CB 0.783 32.454 31.700 -0.049 0.000 0.984 204 V N 3.427 123.309 119.914 -0.053 0.000 2.162 204 V HA 0.050 4.170 4.120 0.000 0.000 0.255 204 V C 0.285 176.340 176.094 -0.066 0.000 1.304 204 V CA -0.462 61.809 62.300 -0.049 0.000 1.198 204 V CB -0.148 31.645 31.823 -0.051 0.000 1.333 204 V HN 0.265 nan 8.190 nan 0.000 0.493 205 V N 3.580 123.461 119.914 -0.056 0.000 2.446 205 V HA 0.205 4.325 4.120 0.000 0.000 0.276 205 V C 0.321 176.390 176.094 -0.042 0.000 1.030 205 V CA -0.201 62.063 62.300 -0.060 0.000 1.033 205 V CB 0.580 32.375 31.823 -0.046 0.000 0.993 205 V HN 0.730 nan 8.190 nan 0.000 0.477 206 K N 3.520 123.891 120.400 -0.048 0.000 2.307 206 K HA 0.617 4.937 4.320 0.000 0.000 0.263 206 K C -0.451 176.171 176.600 0.038 0.000 0.973 206 K CA 0.009 56.291 56.287 -0.009 0.000 0.846 206 K CB 1.403 33.892 32.500 -0.019 0.000 1.100 206 K HN 0.739 nan 8.250 nan 0.000 0.438 207 S N 2.843 118.584 115.700 0.069 0.000 2.599 207 S HA 0.687 5.157 4.470 0.000 0.000 0.294 207 S C -1.534 173.179 174.600 0.188 0.000 1.094 207 S CA -0.736 57.525 58.200 0.102 0.000 0.931 207 S CB 0.645 63.860 63.200 0.025 0.000 1.093 207 S HN 0.508 nan 8.310 nan 0.000 0.488 208 F N 0.769 120.806 119.950 0.145 0.000 2.576 208 F HA 0.656 5.183 4.527 0.000 0.000 0.313 208 F C 0.659 176.559 175.800 0.167 0.000 1.078 208 F CA -1.074 57.006 58.000 0.134 0.000 0.921 208 F CB 0.366 39.446 39.000 0.133 0.000 1.232 208 F HN 0.415 nan 8.300 nan 0.000 0.459 209 N N 1.413 120.297 118.700 0.307 0.000 2.048 209 N HA -0.228 4.512 4.740 0.000 0.000 0.197 209 N C 1.517 177.118 175.510 0.153 0.000 1.048 209 N CA 2.764 55.931 53.050 0.194 0.000 0.887 209 N CB -0.149 38.471 38.487 0.222 0.000 1.081 209 N HN 0.807 nan 8.380 nan 0.000 0.512 210 R N -2.387 118.346 120.500 0.388 0.000 1.800 210 R HA -0.088 4.253 4.340 0.000 0.000 0.259 210 R C 0.333 176.767 176.300 0.222 0.000 0.496 210 R CA 1.053 57.369 56.100 0.361 0.000 1.585 210 R CB -1.951 28.435 30.300 0.143 0.000 1.448 210 R HN 0.409 nan 8.270 nan 0.000 0.388 211 N N 3.175 121.965 118.700 0.150 0.000 2.091 211 N HA -0.035 4.705 4.740 0.000 0.000 0.229 211 N C 0.153 175.734 175.510 0.119 0.000 1.250 211 N CA 1.067 54.177 53.050 0.100 0.000 0.958 211 N CB -0.808 37.720 38.487 0.068 0.000 1.057 211 N HN 0.536 nan 8.380 nan 0.000 0.408 212 E N -0.525 119.732 120.200 0.094 0.000 9.198 212 E HA -0.313 4.037 4.350 0.000 0.000 0.446 212 E C 0.295 176.938 176.600 0.071 0.000 1.403 212 E CA 0.550 56.999 56.400 0.081 0.000 2.436 212 E CB -1.504 28.252 29.700 0.095 0.000 1.041 212 E HN 0.829 nan 8.360 nan 0.000 0.405 213 C N 0.000 119.332 119.300 0.054 0.000 2.653 213 C HA 0.000 4.460 4.460 0.000 0.000 0.325 213 C CA 0.000 59.045 59.018 0.045 0.000 1.963 213 C CB 0.000 27.760 27.740 0.034 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568