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 2ipt_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPLTFGA DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR 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 0.000 176.290 176.300 -0.016 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 V N 1.284 121.192 119.914 -0.010 0.000 2.432 2 V HA 0.319 3.915 4.120 -0.873 0.000 0.271 2 V C 0.040 176.131 176.094 -0.005 0.000 1.046 2 V CA -0.544 61.756 62.300 -0.000 0.000 0.945 2 V CB 0.862 32.706 31.823 0.034 0.000 0.992 2 V HN 0.404 nan 8.190 nan 0.000 0.471 3 L N 6.999 128.227 121.223 0.009 0.000 2.305 3 L HA 0.514 4.330 4.340 -0.873 0.000 0.281 3 L C -0.063 176.823 176.870 0.026 0.000 1.085 3 L CA 0.223 55.075 54.840 0.020 0.000 0.813 3 L CB 1.117 43.191 42.059 0.025 0.000 1.157 3 L HN 0.501 nan 8.230 nan 0.000 0.436 4 M N 4.525 124.144 119.600 0.032 0.000 2.072 4 M HA 0.319 4.276 4.480 -0.873 0.000 0.331 4 M C -0.420 175.923 176.300 0.071 0.000 1.004 4 M CA -0.202 55.121 55.300 0.039 0.000 0.952 4 M CB 0.707 33.311 32.600 0.006 0.000 1.511 4 M HN 0.492 nan 8.290 nan 0.000 0.422 5 T N 3.905 118.505 114.554 0.077 0.000 2.743 5 T HA 0.422 4.248 4.350 -0.873 0.000 0.292 5 T C 0.195 174.960 174.700 0.108 0.000 0.972 5 T CA -0.460 61.690 62.100 0.083 0.000 0.967 5 T CB 1.019 69.927 68.868 0.066 0.000 0.926 5 T HN 0.486 nan 8.240 nan 0.000 0.459 6 Q N 1.981 121.853 119.800 0.120 0.000 2.230 6 Q HA 0.556 4.373 4.340 -0.873 0.000 0.253 6 Q C -0.507 175.566 176.000 0.121 0.000 0.919 6 Q CA -0.648 55.249 55.803 0.157 0.000 0.908 6 Q CB 1.498 30.346 28.738 0.183 0.000 1.245 6 Q HN 0.526 nan 8.270 nan 0.000 0.437 7 T N 3.179 117.810 114.554 0.127 0.000 2.928 7 T HA 0.444 4.270 4.350 -0.873 0.000 0.296 7 T C -2.464 172.283 174.700 0.077 0.000 1.000 7 T CA -1.264 60.886 62.100 0.084 0.000 0.989 7 T CB 1.609 70.516 68.868 0.065 0.000 1.005 7 T HN 0.412 nan 8.240 nan 0.000 0.442 8 P HA 0.392 nan 4.420 nan 0.000 0.279 8 P C 0.427 177.756 177.300 0.048 0.000 1.282 8 P CA -0.658 62.465 63.100 0.039 0.000 0.788 8 P CB 1.326 33.039 31.700 0.023 0.000 1.139 9 L N -1.345 119.895 121.223 0.029 0.000 2.375 9 L HA 0.097 3.913 4.340 -0.873 0.000 0.215 9 L C 1.368 178.248 176.870 0.017 0.000 1.108 9 L CA 0.923 55.777 54.840 0.024 0.000 0.830 9 L CB -0.074 41.989 42.059 0.006 0.000 0.959 9 L HN 0.375 nan 8.230 nan 0.000 0.457 10 S N 0.238 115.945 115.700 0.011 0.000 2.594 10 S HA 0.458 4.405 4.470 -0.873 0.000 0.296 10 S C -0.957 173.663 174.600 0.033 0.000 1.124 10 S CA -0.548 57.664 58.200 0.019 0.000 1.011 10 S CB 1.479 64.669 63.200 -0.017 0.000 1.016 10 S HN 0.095 nan 8.310 nan 0.000 0.485 11 L N 6.534 127.791 121.223 0.056 0.000 2.384 11 L HA 0.511 4.327 4.340 -0.873 0.000 0.261 11 L C -2.599 174.318 176.870 0.077 0.000 1.024 11 L CA -2.219 52.651 54.840 0.050 0.000 0.899 11 L CB 1.900 43.974 42.059 0.024 0.000 1.243 11 L HN 0.490 nan 8.230 nan 0.000 0.449 12 P HA 0.210 nan 4.420 nan 0.000 0.281 12 P C -0.839 176.517 177.300 0.092 0.000 1.252 12 P CA -0.060 63.125 63.100 0.142 0.000 0.778 12 P CB 1.454 33.288 31.700 0.224 0.000 0.895 13 V N 0.061 120.020 119.914 0.075 0.000 3.130 13 V HA 0.702 4.299 4.120 -0.873 0.000 0.310 13 V C -0.372 175.737 176.094 0.026 0.000 1.158 13 V CA -0.876 61.445 62.300 0.036 0.000 1.029 13 V CB 2.011 33.839 31.823 0.009 0.000 1.057 13 V HN 0.318 nan 8.190 nan 0.000 0.436 14 S N 1.848 117.552 115.700 0.006 0.000 2.617 14 S HA 0.688 4.635 4.470 -0.873 0.000 0.283 14 S C -0.143 174.450 174.600 -0.011 0.000 1.189 14 S CA -0.667 57.529 58.200 -0.006 0.000 1.036 14 S CB 1.166 64.359 63.200 -0.012 0.000 1.014 14 S HN 0.717 nan 8.310 nan 0.000 0.522 15 L N 2.161 123.377 121.223 -0.011 0.000 2.540 15 L HA 0.257 4.073 4.340 -0.873 0.000 0.276 15 L C 1.565 178.422 176.870 -0.023 0.000 1.212 15 L CA 0.606 55.437 54.840 -0.014 0.000 0.893 15 L CB -0.389 41.664 42.059 -0.010 0.000 1.138 15 L HN 1.098 nan 8.230 nan 0.000 0.491 16 G N 1.691 110.472 108.800 -0.032 0.000 2.241 16 G HA2 -0.226 3.210 3.960 -0.873 0.000 0.244 16 G HA3 -0.226 3.210 3.960 -0.873 0.000 0.244 16 G C 0.130 175.003 174.900 -0.046 0.000 0.998 16 G CA -0.157 44.920 45.100 -0.038 0.000 0.621 16 G HN 0.611 nan 8.290 nan 0.000 0.519 17 D N 0.758 121.132 120.400 -0.044 0.000 2.360 17 D HA 0.417 4.533 4.640 -0.873 0.000 0.242 17 D C 0.648 176.905 176.300 -0.072 0.000 1.184 17 D CA 0.026 53.997 54.000 -0.048 0.000 0.930 17 D CB 0.488 41.267 40.800 -0.036 0.000 1.161 17 D HN 0.247 nan 8.370 nan 0.000 0.447 18 Q N 0.219 119.976 119.800 -0.072 0.000 2.288 18 Q HA 0.491 4.307 4.340 -0.873 0.000 0.254 18 Q C -1.350 174.591 176.000 -0.098 0.000 0.932 18 Q CA -0.427 55.319 55.803 -0.094 0.000 0.902 18 Q CB 1.264 29.954 28.738 -0.079 0.000 1.203 18 Q HN 0.470 nan 8.270 nan 0.000 0.415 19 A N 2.805 125.544 122.820 -0.136 0.000 2.355 19 A HA 0.718 4.514 4.320 -0.873 0.000 0.317 19 A C -1.057 176.425 177.584 -0.170 0.000 1.094 19 A CA -0.493 51.458 52.037 -0.143 0.000 0.764 19 A CB 1.586 20.484 19.000 -0.170 0.000 1.230 19 A HN 0.658 nan 8.150 nan 0.000 0.448 20 S N 0.963 116.581 115.700 -0.137 0.000 2.557 20 S HA 0.689 4.635 4.470 -0.873 0.000 0.291 20 S C -0.866 173.665 174.600 -0.116 0.000 1.116 20 S CA -0.269 57.848 58.200 -0.138 0.000 0.992 20 S CB 1.049 64.197 63.200 -0.086 0.000 1.028 20 S HN 0.554 nan 8.310 nan 0.000 0.484 21 I N 2.325 122.806 120.570 -0.149 0.000 2.466 21 I HA 0.415 4.062 4.170 -0.873 0.000 0.289 21 I C 0.024 176.194 176.117 0.088 0.000 1.026 21 I CA -0.478 60.792 61.300 -0.051 0.000 1.078 21 I CB 2.107 40.040 38.000 -0.112 0.000 1.249 21 I HN 0.601 nan 8.210 nan 0.000 0.429 22 S N 5.494 121.300 115.700 0.175 0.000 2.578 22 S HA 0.581 4.527 4.470 -0.873 0.000 0.283 22 S C -0.781 174.039 174.600 0.367 0.000 1.195 22 S CA -0.424 57.926 58.200 0.250 0.000 1.050 22 S CB 1.606 64.891 63.200 0.141 0.000 1.012 22 S HN 0.787 nan 8.310 nan 0.000 0.511 23 c N 4.765 123.615 118.600 0.416 0.000 2.446 23 c HA 0.718 4.764 4.570 -0.873 0.000 0.329 23 c C -0.714 173.546 174.090 0.284 0.000 1.166 23 c CA -0.538 55.980 56.329 0.316 0.000 1.341 23 c CB 0.076 42.696 42.510 0.183 0.000 1.970 23 c HN 1.099 nan 8.230 nan 0.000 0.452 24 R N 3.329 123.937 120.500 0.179 0.000 2.562 24 R HA 0.658 4.474 4.340 -0.873 0.000 0.298 24 R C -0.154 176.222 176.300 0.126 0.000 0.961 24 R CA -0.086 56.091 56.100 0.128 0.000 0.881 24 R CB 2.074 32.414 30.300 0.066 0.000 1.159 24 R HN 0.873 nan 8.270 nan 0.000 0.450 25 S N 0.118 115.904 115.700 0.145 0.000 2.578 25 S HA 0.154 4.100 4.470 -0.873 0.000 0.283 25 S C 0.914 175.555 174.600 0.068 0.000 1.195 25 S CA -0.663 57.606 58.200 0.114 0.000 1.050 25 S CB 1.837 65.138 63.200 0.169 0.000 1.012 25 S HN 0.661 nan 8.310 nan 0.000 0.511 26 S N 0.993 116.721 115.700 0.047 0.000 2.496 26 S HA 0.011 3.958 4.470 -0.873 0.000 0.224 26 S C 1.220 175.830 174.600 0.017 0.000 0.996 26 S CA 0.594 58.809 58.200 0.026 0.000 0.927 26 S CB -0.597 62.612 63.200 0.015 0.000 0.774 26 S HN 1.003 nan 8.310 nan 0.000 0.524 27 S N 0.796 116.553 115.700 0.095 0.000 2.917 27 S HA 0.163 4.109 4.470 -0.873 0.000 0.269 27 S C 0.418 175.053 174.600 0.059 0.000 1.072 27 S CA -0.064 58.179 58.200 0.072 0.000 0.967 27 S CB -0.919 62.321 63.200 0.067 0.000 0.906 27 S HN 0.599 nan 8.310 nan 0.000 0.463 28 N N 2.551 121.294 118.700 0.072 0.000 2.235 28 N HA 0.297 4.514 4.740 -0.873 0.000 0.231 28 N C 1.360 176.891 175.510 0.035 0.000 1.330 28 N CA 0.624 53.711 53.050 0.061 0.000 0.898 28 N CB -0.617 37.924 38.487 0.090 0.000 1.151 28 N HN 0.201 nan 8.380 nan 0.000 0.472 29 G N -1.476 107.333 108.800 0.013 0.000 2.559 29 G HA2 -0.158 3.278 3.960 -0.873 0.000 0.216 29 G HA3 -0.158 3.278 3.960 -0.873 0.000 0.216 29 G C 0.153 175.017 174.900 -0.059 0.000 1.126 29 G CA 0.281 45.373 45.100 -0.012 0.000 0.778 29 G HN 0.634 nan 8.290 nan 0.000 0.543 30 N N 0.117 118.741 118.700 -0.127 0.000 2.492 30 N HA 0.349 4.565 4.740 -0.873 0.000 0.289 30 N C -0.797 174.482 175.510 -0.384 0.000 1.133 30 N CA 0.035 52.883 53.050 -0.337 0.000 0.961 30 N CB 1.385 39.469 38.487 -0.672 0.000 1.186 30 N HN -0.201 nan 8.380 nan 0.000 0.493 31 T N 1.960 116.291 114.554 -0.372 0.000 2.947 31 T HA 0.239 4.065 4.350 -0.873 0.000 0.337 31 T C -0.215 174.294 174.700 -0.320 0.000 1.139 31 T CA -0.300 61.656 62.100 -0.239 0.000 0.992 31 T CB -0.447 68.386 68.868 -0.059 0.000 1.043 31 T HN 0.266 nan 8.240 nan 0.000 0.498 32 Y N 3.545 123.784 120.300 -0.102 0.000 2.623 32 Y HA 0.271 4.297 4.550 -0.873 0.000 0.341 32 Y C 0.414 176.213 175.900 -0.168 0.000 1.292 32 Y CA -0.741 57.305 58.100 -0.090 0.000 1.840 32 Y CB 0.077 38.485 38.460 -0.085 0.000 1.865 32 Y HN 0.331 nan 8.280 nan 0.000 0.440 33 L N 3.085 124.221 121.223 -0.145 0.000 2.298 33 L HA 0.507 4.323 4.340 -0.873 0.000 0.284 33 L C -0.716 176.048 176.870 -0.175 0.000 1.013 33 L CA -0.380 54.255 54.840 -0.342 0.000 0.824 33 L CB 1.200 42.750 42.059 -0.849 0.000 1.221 33 L HN 0.474 nan 8.230 nan 0.000 0.418 34 E N 3.771 123.915 120.200 -0.094 0.000 2.244 34 E HA 0.460 4.286 4.350 -0.873 0.000 0.266 34 E C -1.777 174.691 176.600 -0.221 0.000 0.914 34 E CA -0.314 56.050 56.400 -0.061 0.000 0.794 34 E CB 1.944 31.672 29.700 0.046 0.000 1.210 34 E HN 0.484 nan 8.360 nan 0.000 0.414 35 W N 1.298 122.517 121.300 -0.136 0.000 2.702 35 W HA 0.468 4.603 4.660 -0.874 0.000 0.331 35 W C -1.040 175.315 176.519 -0.274 0.000 1.049 35 W CA -0.395 56.943 57.345 -0.012 0.000 1.230 35 W CB 1.060 30.564 29.460 0.074 0.000 1.408 35 W HN 0.440 nan 8.180 nan 0.000 0.492 36 Y N 2.871 123.444 120.300 0.454 0.000 2.499 36 Y HA 0.622 4.648 4.550 -0.873 0.000 0.347 36 Y C -0.647 175.390 175.900 0.229 0.000 0.987 36 Y CA -1.377 56.886 58.100 0.271 0.000 1.044 36 Y CB 1.839 40.435 38.460 0.227 0.000 1.245 36 Y HN 0.161 nan 8.280 nan 0.000 0.461 37 L N 3.090 124.415 121.223 0.169 0.000 2.356 37 L HA 0.527 4.343 4.340 -0.873 0.000 0.277 37 L C -1.056 175.801 176.870 -0.021 0.000 0.996 37 L CA -0.567 54.187 54.840 -0.143 0.000 0.822 37 L CB 1.828 43.677 42.059 -0.351 0.000 1.256 37 L HN 0.729 nan 8.230 nan 0.000 0.413 38 Q N 4.543 124.335 119.800 -0.013 0.000 2.357 38 Q HA 0.410 4.227 4.340 -0.873 0.000 0.266 38 Q C -1.077 174.914 176.000 -0.015 0.000 1.021 38 Q CA -0.623 55.198 55.803 0.030 0.000 0.784 38 Q CB 1.092 29.910 28.738 0.133 0.000 1.243 38 Q HN 0.665 nan 8.270 nan 0.000 0.465 39 K N 3.682 124.073 120.400 -0.017 0.000 2.126 39 K HA 0.403 4.200 4.320 -0.873 0.000 0.257 39 K C -2.415 174.194 176.600 0.013 0.000 1.007 39 K CA -1.808 54.478 56.287 -0.002 0.000 0.928 39 K CB 0.543 33.045 32.500 0.004 0.000 1.013 39 K HN 0.432 nan 8.250 nan 0.000 0.473 40 P HA 0.029 nan 4.420 nan 0.000 0.271 40 P C 0.387 177.697 177.300 0.017 0.000 1.216 40 P CA 0.344 63.459 63.100 0.025 0.000 0.771 40 P CB 0.670 32.388 31.700 0.031 0.000 0.864 41 G N 1.481 110.289 108.800 0.014 0.000 2.184 41 G HA2 -0.242 3.194 3.960 -0.873 0.000 0.264 41 G HA3 -0.242 3.194 3.960 -0.873 0.000 0.264 41 G C -0.045 174.855 174.900 0.000 0.000 0.975 41 G CA -0.067 45.037 45.100 0.007 0.000 0.642 41 G HN 0.607 nan 8.290 nan 0.000 0.536 42 Q N -0.135 119.665 119.800 -0.001 0.000 2.416 42 Q HA 0.665 4.481 4.340 -0.873 0.000 0.279 42 Q C -0.183 175.805 176.000 -0.021 0.000 1.101 42 Q CA -0.654 55.144 55.803 -0.008 0.000 0.830 42 Q CB 1.748 30.485 28.738 -0.001 0.000 1.402 42 Q HN 0.191 nan 8.270 nan 0.000 0.445 43 S N 2.038 117.720 115.700 -0.031 0.000 2.579 43 S HA 0.225 4.171 4.470 -0.873 0.000 0.275 43 S C -2.242 172.331 174.600 -0.045 0.000 1.345 43 S CA -0.833 57.333 58.200 -0.056 0.000 1.031 43 S CB -0.004 63.161 63.200 -0.059 0.000 0.892 43 S HN 0.341 nan 8.310 nan 0.000 0.529 44 P HA 0.171 nan 4.420 nan 0.000 0.269 44 P C -0.634 176.688 177.300 0.035 0.000 1.215 44 P CA -0.103 62.983 63.100 -0.023 0.000 0.780 44 P CB 0.427 32.041 31.700 -0.143 0.000 0.898 45 K N 1.821 122.290 120.400 0.115 0.000 2.316 45 K HA 0.410 4.207 4.320 -0.873 0.000 0.251 45 K C -0.689 176.013 176.600 0.169 0.000 0.934 45 K CA -1.141 55.211 56.287 0.108 0.000 0.802 45 K CB 1.877 34.406 32.500 0.050 0.000 1.171 45 K HN 0.295 nan 8.250 nan 0.000 0.426 46 L N 3.434 124.684 121.223 0.045 0.000 2.410 46 L HA 0.129 3.945 4.340 -0.873 0.000 0.273 46 L C 0.514 177.314 176.870 -0.117 0.000 1.152 46 L CA 0.529 55.236 54.840 -0.222 0.000 0.855 46 L CB 0.107 41.883 42.059 -0.471 0.000 1.129 46 L HN 0.710 nan 8.230 nan 0.000 0.463 47 L N 5.057 126.194 121.223 -0.144 0.000 2.433 47 L HA 0.371 4.187 4.340 -0.873 0.000 0.200 47 L C 0.122 177.025 176.870 0.055 0.000 1.059 47 L CA 0.171 54.981 54.840 -0.050 0.000 0.835 47 L CB 0.173 42.169 42.059 -0.106 0.000 1.076 47 L HN 0.464 nan 8.230 nan 0.000 0.481 48 I N -0.796 119.807 120.570 0.055 0.000 2.722 48 I HA 0.270 3.917 4.170 -0.873 0.000 0.295 48 I C -1.409 174.774 176.117 0.110 0.000 1.161 48 I CA -0.860 60.500 61.300 0.100 0.000 1.032 48 I CB 2.490 40.601 38.000 0.186 0.000 1.244 48 I HN -0.048 nan 8.210 nan 0.000 0.421 49 Y N 1.996 122.321 120.300 0.041 0.000 2.576 49 Y HA 0.560 4.586 4.550 -0.873 0.000 0.346 49 Y C -0.131 175.788 175.900 0.031 0.000 1.018 49 Y CA -1.826 56.285 58.100 0.019 0.000 1.050 49 Y CB 1.039 39.513 38.460 0.023 0.000 1.280 49 Y HN 0.475 nan 8.280 nan 0.000 0.474 50 K N 2.215 122.707 120.400 0.154 0.000 3.311 50 K HA -0.240 3.556 4.320 -0.873 0.000 0.270 50 K C 0.231 176.797 176.600 -0.058 0.000 0.927 50 K CA 0.917 57.204 56.287 -0.000 0.000 0.706 50 K CB -1.406 31.112 32.500 0.029 0.000 1.418 50 K HN 0.885 nan 8.250 nan 0.000 0.459 51 V N -3.197 116.689 119.914 -0.047 0.000 0.481 51 V HA -0.457 3.139 4.120 -0.873 0.000 0.092 51 V C 1.197 177.349 176.094 0.095 0.000 2.400 51 V CA 2.612 64.929 62.300 0.028 0.000 3.646 51 V CB -1.373 30.503 31.823 0.089 0.000 0.927 51 V HN 0.843 nan 8.190 nan 0.000 0.973 52 S N -1.778 113.922 115.700 0.000 0.000 2.817 52 S HA 0.253 4.199 4.470 -0.873 0.000 0.262 52 S C 0.063 174.597 174.600 -0.110 0.000 1.051 52 S CA 0.058 58.250 58.200 -0.013 0.000 1.185 52 S CB 0.071 63.276 63.200 0.009 0.000 1.152 52 S HN 0.682 nan 8.310 nan 0.000 0.653 53 N N 2.816 121.348 118.700 -0.280 0.000 2.401 53 N HA 0.213 4.429 4.740 -0.873 0.000 0.255 53 N C -0.566 174.703 175.510 -0.402 0.000 1.110 53 N CA -0.138 52.627 53.050 -0.475 0.000 0.949 53 N CB 0.846 38.712 38.487 -1.035 0.000 1.110 53 N HN 0.309 nan 8.380 nan 0.000 0.490 54 R N 1.632 122.047 120.500 -0.143 0.000 2.489 54 R HA 0.066 3.883 4.340 -0.873 0.000 0.287 54 R C 0.090 176.457 176.300 0.113 0.000 1.053 54 R CA -0.206 55.896 56.100 0.002 0.000 1.036 54 R CB 0.385 30.705 30.300 0.034 0.000 0.966 54 R HN 0.390 nan 8.270 nan 0.000 0.432 55 F N 1.919 121.918 119.950 0.081 0.000 2.450 55 F HA 0.021 4.025 4.527 -0.873 0.000 0.339 55 F C 0.663 176.519 175.800 0.093 0.000 1.146 55 F CA 0.126 58.233 58.000 0.178 0.000 1.267 55 F CB 0.954 40.038 39.000 0.139 0.000 1.178 55 F HN 0.361 nan 8.300 nan 0.000 0.585 56 S N 2.971 118.165 115.700 -0.842 0.000 2.552 56 S HA 0.357 4.303 4.470 -0.873 0.000 0.289 56 S C 1.011 175.334 174.600 -0.462 0.000 1.304 56 S CA 0.795 58.641 58.200 -0.590 0.000 1.063 56 S CB -0.328 62.517 63.200 -0.593 0.000 0.848 56 S HN 1.619 nan 8.310 nan 0.000 0.499 57 G N 2.772 111.454 108.800 -0.197 0.000 2.179 57 G HA2 -0.231 3.205 3.960 -0.873 0.000 0.260 57 G HA3 -0.231 3.205 3.960 -0.873 0.000 0.260 57 G C 0.108 174.995 174.900 -0.021 0.000 0.977 57 G CA 0.145 45.189 45.100 -0.093 0.000 0.641 57 G HN 0.976 nan 8.290 nan 0.000 0.533 58 V N 3.547 123.456 119.914 -0.008 0.000 2.488 58 V HA 0.434 4.030 4.120 -0.873 0.000 0.277 58 V C -1.003 175.148 176.094 0.095 0.000 1.046 58 V CA -1.171 61.145 62.300 0.027 0.000 0.986 58 V CB 1.261 33.088 31.823 0.007 0.000 0.989 58 V HN 0.256 nan 8.190 nan 0.000 0.475 59 P HA 0.139 nan 4.420 nan 0.000 0.272 59 P C 0.051 177.489 177.300 0.229 0.000 1.223 59 P CA -0.262 62.957 63.100 0.197 0.000 0.784 59 P CB 0.708 32.536 31.700 0.213 0.000 0.923 60 D N 1.889 122.358 120.400 0.116 0.000 2.378 60 D HA -0.141 3.975 4.640 -0.873 0.000 0.227 60 D C 1.379 177.700 176.300 0.036 0.000 1.012 60 D CA 0.528 54.575 54.000 0.078 0.000 0.905 60 D CB -0.433 40.389 40.800 0.036 0.000 0.895 60 D HN 0.471 nan 8.370 nan 0.000 0.532 61 R N -0.399 120.100 120.500 -0.001 0.000 2.189 61 R HA -0.012 3.805 4.340 -0.873 0.000 0.223 61 R C 0.079 176.218 176.300 -0.268 0.000 1.092 61 R CA 0.277 56.287 56.100 -0.150 0.000 0.989 61 R CB -0.731 29.432 30.300 -0.228 0.000 0.876 61 R HN 0.022 nan 8.270 nan 0.000 0.457 62 F N 2.313 122.244 119.950 -0.031 0.000 2.438 62 F HA 0.234 4.236 4.527 -0.874 0.000 0.356 62 F C 0.448 176.209 175.800 -0.065 0.000 1.099 62 F CA -0.220 57.748 58.000 -0.054 0.000 1.185 62 F CB 1.414 40.407 39.000 -0.011 0.000 1.115 62 F HN 0.087 nan 8.300 nan 0.000 0.526 63 S N 1.781 117.509 115.700 0.048 0.000 2.541 63 S HA 0.885 4.831 4.470 -0.873 0.000 0.280 63 S C -0.628 173.944 174.600 -0.046 0.000 1.112 63 S CA -0.835 57.368 58.200 0.005 0.000 0.925 63 S CB 1.741 64.929 63.200 -0.021 0.000 1.067 63 S HN 0.889 nan 8.310 nan 0.000 0.479 64 G N 0.811 109.608 108.800 -0.004 0.000 2.461 64 G HA2 0.711 4.147 3.960 -0.873 0.000 0.323 64 G HA3 0.711 4.147 3.960 -0.873 0.000 0.323 64 G C -0.587 174.369 174.900 0.093 0.000 1.229 64 G CA -0.509 44.614 45.100 0.039 0.000 0.941 64 G HN 1.542 nan 8.290 nan 0.000 0.477 65 S N 0.042 115.838 115.700 0.160 0.000 2.656 65 S HA 0.967 4.913 4.470 -0.873 0.000 0.273 65 S C 0.029 174.784 174.600 0.258 0.000 1.168 65 S CA 0.054 58.348 58.200 0.157 0.000 0.817 65 S CB 1.716 64.962 63.200 0.077 0.000 1.146 65 S HN 2.540 nan 8.310 nan 0.000 0.475 66 G N 0.150 109.061 108.800 0.184 0.000 2.316 66 G HA2 0.457 3.893 3.960 -0.873 0.000 0.349 66 G HA3 0.457 3.893 3.960 -0.873 0.000 0.349 66 G C -0.827 174.125 174.900 0.087 0.000 1.274 66 G CA -0.045 45.121 45.100 0.111 0.000 1.018 66 G HN 2.316 nan 8.290 nan 0.000 0.486 67 S N -1.546 114.062 115.700 -0.153 0.000 2.542 67 S HA 0.822 4.768 4.470 -0.873 0.000 0.276 67 S C 0.921 175.322 174.600 -0.331 0.000 1.148 67 S CA 0.718 58.856 58.200 -0.103 0.000 0.886 67 S CB 1.312 64.476 63.200 -0.060 0.000 1.109 67 S HN 2.985 nan 8.310 nan 0.000 0.458 68 G N 2.428 111.172 108.800 -0.092 0.000 3.879 68 G HA2 -0.390 3.046 3.960 -0.873 0.000 0.318 68 G HA3 -0.390 3.046 3.960 -0.873 0.000 0.318 68 G C 0.917 175.775 174.900 -0.071 0.000 1.344 68 G CA 1.573 46.641 45.100 -0.053 0.000 1.024 68 G HN 2.219 nan 8.290 nan 0.000 0.681 69 T N -2.304 112.099 114.554 -0.251 0.000 3.040 69 T HA 0.457 4.283 4.350 -0.873 0.000 0.266 69 T C -0.081 174.356 174.700 -0.437 0.000 1.005 69 T CA 0.918 62.911 62.100 -0.177 0.000 0.906 69 T CB 0.704 69.546 68.868 -0.044 0.000 1.082 69 T HN 0.440 nan 8.240 nan 0.000 0.531 70 D N 1.100 120.986 120.400 -0.856 0.000 2.481 70 D HA 0.525 4.641 4.640 -0.873 0.000 0.246 70 D C -1.353 174.457 176.300 -0.817 0.000 1.109 70 D CA -0.252 53.396 54.000 -0.586 0.000 0.845 70 D CB 1.523 42.154 40.800 -0.281 0.000 1.160 70 D HN 0.220 nan 8.370 nan 0.000 0.534 71 F N 0.123 120.151 119.950 0.131 0.000 2.588 71 F HA 0.492 4.495 4.527 -0.873 0.000 0.314 71 F C 0.436 176.416 175.800 0.299 0.000 1.069 71 F CA -0.634 57.494 58.000 0.214 0.000 0.931 71 F CB 2.302 41.447 39.000 0.242 0.000 1.260 71 F HN -0.111 nan 8.300 nan 0.000 0.465 72 T N 2.785 117.614 114.554 0.457 0.000 2.916 72 T HA 0.521 4.347 4.350 -0.873 0.000 0.298 72 T C -1.608 173.092 174.700 -0.001 0.000 1.031 72 T CA -0.471 61.771 62.100 0.237 0.000 0.993 72 T CB 1.878 70.797 68.868 0.085 0.000 1.045 72 T HN 0.454 nan 8.240 nan 0.000 0.454 73 L N 3.234 124.178 121.223 -0.464 0.000 2.295 73 L HA 0.661 4.477 4.340 -0.873 0.000 0.285 73 L C -0.651 175.951 176.870 -0.447 0.000 1.035 73 L CA -0.068 54.274 54.840 -0.831 0.000 0.806 73 L CB 0.602 41.615 42.059 -1.742 0.000 1.214 73 L HN 0.523 nan 8.230 nan 0.000 0.426 74 K N 6.042 126.257 120.400 -0.308 0.000 2.378 74 K HA 0.624 4.420 4.320 -0.873 0.000 0.252 74 K C -1.379 175.065 176.600 -0.260 0.000 0.931 74 K CA -0.538 55.606 56.287 -0.238 0.000 0.794 74 K CB 2.248 34.655 32.500 -0.154 0.000 1.181 74 K HN 0.521 nan 8.250 nan 0.000 0.425 75 I N 1.963 122.347 120.570 -0.310 0.000 2.389 75 I HA 0.074 3.720 4.170 -0.873 0.000 0.288 75 I C 1.245 177.193 176.117 -0.282 0.000 0.999 75 I CA -0.393 60.654 61.300 -0.420 0.000 1.129 75 I CB 1.948 39.636 38.000 -0.521 0.000 1.288 75 I HN 0.747 nan 8.210 nan 0.000 0.444 76 S N 5.324 120.875 115.700 -0.249 0.000 2.395 76 S HA 0.116 4.062 4.470 -0.873 0.000 0.225 76 S C 0.978 175.494 174.600 -0.139 0.000 1.027 76 S CA 0.475 58.579 58.200 -0.160 0.000 0.965 76 S CB 0.104 63.228 63.200 -0.126 0.000 0.812 76 S HN 0.662 nan 8.310 nan 0.000 0.482 77 R N 0.843 121.246 120.500 -0.163 0.000 2.539 77 R HA 0.458 4.275 4.340 -0.873 0.000 0.295 77 R C -1.788 174.427 176.300 -0.142 0.000 1.138 77 R CA -0.372 55.655 56.100 -0.123 0.000 0.936 77 R CB 2.157 32.403 30.300 -0.090 0.000 1.182 77 R HN 0.114 nan 8.270 nan 0.000 0.459 78 V N 4.138 123.980 119.914 -0.121 0.000 2.529 78 V HA 0.035 3.631 4.120 -0.873 0.000 0.292 78 V C 0.555 176.617 176.094 -0.053 0.000 1.028 78 V CA 0.351 62.589 62.300 -0.103 0.000 1.074 78 V CB 0.862 32.643 31.823 -0.070 0.000 0.958 78 V HN 0.568 nan 8.190 nan 0.000 0.481 79 E N 3.012 123.194 120.200 -0.030 0.000 2.232 79 E HA 0.517 4.343 4.350 -0.873 0.000 0.265 79 E C 0.999 177.624 176.600 0.040 0.000 1.001 79 E CA -0.182 56.224 56.400 0.009 0.000 0.870 79 E CB 1.793 31.507 29.700 0.023 0.000 1.175 79 E HN 0.574 nan 8.360 nan 0.000 0.407 80 A N 1.578 124.420 122.820 0.038 0.000 1.933 80 A HA -0.226 3.570 4.320 -0.873 0.000 0.218 80 A C 1.692 179.317 177.584 0.068 0.000 1.175 80 A CA 1.940 54.004 52.037 0.045 0.000 0.628 80 A CB -0.652 18.365 19.000 0.029 0.000 0.814 80 A HN 0.717 nan 8.150 nan 0.000 0.444 81 E N -0.287 119.959 120.200 0.076 0.000 2.401 81 E HA -0.190 3.636 4.350 -0.873 0.000 0.199 81 E C 0.318 177.005 176.600 0.145 0.000 1.023 81 E CA 1.167 57.624 56.400 0.095 0.000 0.859 81 E CB -0.308 29.447 29.700 0.092 0.000 0.780 81 E HN 0.489 nan 8.360 nan 0.000 0.523 82 D N 0.854 121.364 120.400 0.184 0.000 2.348 82 D HA 0.089 4.205 4.640 -0.873 0.000 0.211 82 D C 0.570 177.049 176.300 0.298 0.000 0.998 82 D CA 0.220 54.406 54.000 0.309 0.000 0.873 82 D CB 0.133 41.116 40.800 0.305 0.000 0.925 82 D HN 0.225 nan 8.370 nan 0.000 0.524 83 L N 0.428 121.763 121.223 0.187 0.000 2.456 83 L HA 0.416 4.232 4.340 -0.873 0.000 0.272 83 L C 1.257 178.203 176.870 0.125 0.000 1.189 83 L CA 0.222 55.165 54.840 0.172 0.000 0.846 83 L CB 0.774 42.900 42.059 0.112 0.000 1.111 83 L HN 0.090 nan 8.230 nan 0.000 0.475 84 G N 1.877 110.752 108.800 0.125 0.000 2.350 84 G HA2 0.192 3.628 3.960 -0.873 0.000 0.276 84 G HA3 0.192 3.628 3.960 -0.873 0.000 0.276 84 G C -1.808 173.100 174.900 0.013 0.000 1.313 84 G CA -0.809 44.305 45.100 0.025 0.000 0.903 84 G HN 0.325 nan 8.290 nan 0.000 0.490 85 V N 0.842 120.701 119.914 -0.092 0.000 2.384 85 V HA 0.564 4.160 4.120 -0.873 0.000 0.287 85 V C -0.959 174.985 176.094 -0.249 0.000 1.020 85 V CA -0.589 61.642 62.300 -0.115 0.000 0.850 85 V CB 0.954 32.693 31.823 -0.141 0.000 0.987 85 V HN 0.556 nan 8.190 nan 0.000 0.436 86 Y N 4.178 124.447 120.300 -0.051 0.000 2.320 86 Y HA 0.576 4.601 4.550 -0.874 0.000 0.334 86 Y C -0.346 175.588 175.900 0.057 0.000 1.055 86 Y CA -0.334 57.844 58.100 0.129 0.000 1.143 86 Y CB 1.157 39.747 38.460 0.218 0.000 1.193 86 Y HN 0.529 nan 8.280 nan 0.000 0.477 87 Y N 2.091 122.704 120.300 0.522 0.000 2.364 87 Y HA 0.475 4.500 4.550 -0.874 0.000 0.340 87 Y C 0.272 176.404 175.900 0.386 0.000 0.975 87 Y CA -1.356 57.011 58.100 0.445 0.000 1.089 87 Y CB 1.147 39.859 38.460 0.421 0.000 1.192 87 Y HN 0.747 nan 8.280 nan 0.000 0.454 88 c N 1.864 120.548 118.600 0.141 0.000 2.347 88 c HA 0.859 4.906 4.570 -0.873 0.000 0.366 88 c C -0.656 173.453 174.090 0.031 0.000 1.241 88 c CA -1.127 54.938 56.329 -0.440 0.000 2.360 88 c CB 0.613 42.465 42.510 -1.095 0.000 2.290 88 c HN 0.833 nan 8.230 nan 0.000 0.587 89 F N 1.514 121.270 119.950 -0.324 0.000 2.650 89 F HA 0.555 4.558 4.527 -0.874 0.000 0.310 89 F C -1.330 174.265 175.800 -0.342 0.000 1.112 89 F CA -0.411 57.369 58.000 -0.367 0.000 0.986 89 F CB 1.535 40.270 39.000 -0.442 0.000 1.285 89 F HN 0.877 nan 8.300 nan 0.000 0.440 90 Q N 3.391 122.455 119.800 -1.226 0.000 2.333 90 Q HA 0.675 4.491 4.340 -0.873 0.000 0.267 90 Q C -0.556 174.684 176.000 -1.267 0.000 1.012 90 Q CA -0.589 54.670 55.803 -0.907 0.000 0.824 90 Q CB 1.894 30.349 28.738 -0.472 0.000 1.290 90 Q HN 0.883 nan 8.270 nan 0.000 0.449 91 G N 1.295 109.753 108.800 -0.570 0.000 3.774 91 G HA2 0.165 3.601 3.960 -0.873 0.000 0.287 91 G HA3 0.165 3.601 3.960 -0.873 0.000 0.287 91 G C 0.207 174.929 174.900 -0.297 0.000 1.030 91 G CA -0.158 44.766 45.100 -0.293 0.000 0.824 91 G HN 0.576 nan 8.290 nan 0.000 0.518 92 S N 0.070 115.578 115.700 -0.321 0.000 2.441 92 S HA 0.151 4.098 4.470 -0.873 0.000 0.224 92 S C 0.494 174.783 174.600 -0.517 0.000 1.043 92 S CA 0.290 58.252 58.200 -0.397 0.000 0.948 92 S CB 0.095 62.957 63.200 -0.564 0.000 0.810 92 S HN 0.466 nan 8.310 nan 0.000 0.504 93 H N 0.180 119.192 119.070 -0.097 0.000 2.538 93 H HA 0.464 4.496 4.556 -0.873 0.000 0.353 93 H C -0.858 174.412 175.328 -0.097 0.000 1.109 93 H CA -0.710 55.291 56.048 -0.078 0.000 1.192 93 H CB 1.103 30.828 29.762 -0.062 0.000 1.555 93 H HN -0.079 nan 8.280 nan 0.000 0.518 94 V N 5.252 125.196 119.914 0.049 0.000 2.461 94 V HA 0.146 3.742 4.120 -0.873 0.000 0.275 94 V C -1.550 174.551 176.094 0.012 0.000 1.047 94 V CA -1.195 61.108 62.300 0.005 0.000 0.955 94 V CB 0.774 32.596 31.823 -0.002 0.000 0.988 94 V HN 0.644 nan 8.190 nan 0.000 0.471 95 P HA 0.311 nan 4.420 nan 0.000 0.280 95 P C -0.478 176.789 177.300 -0.055 0.000 1.244 95 P CA -0.498 62.594 63.100 -0.013 0.000 0.784 95 P CB 0.728 32.428 31.700 0.000 0.000 0.913 96 L N 2.461 123.640 121.223 -0.073 0.000 2.525 96 L HA 0.180 3.997 4.340 -0.873 0.000 0.278 96 L C 1.007 177.761 176.870 -0.193 0.000 1.218 96 L CA 0.564 55.285 54.840 -0.198 0.000 0.878 96 L CB -0.308 41.738 42.059 -0.022 0.000 1.127 96 L HN 0.583 nan 8.230 nan 0.000 0.492 97 T N -0.627 113.649 114.554 -0.464 0.000 2.912 97 T HA 0.617 4.443 4.350 -0.873 0.000 0.299 97 T C -0.663 173.832 174.700 -0.342 0.000 1.052 97 T CA -0.752 61.212 62.100 -0.226 0.000 0.996 97 T CB 1.386 70.188 68.868 -0.110 0.000 1.070 97 T HN 0.136 nan 8.240 nan 0.000 0.465 98 F N 0.931 120.920 119.950 0.065 0.000 2.399 98 F HA 0.682 4.686 4.527 -0.872 0.000 0.328 98 F C 1.448 177.319 175.800 0.118 0.000 1.084 98 F CA -0.304 57.787 58.000 0.153 0.000 1.053 98 F CB 1.186 40.257 39.000 0.119 0.000 1.209 98 F HN 1.003 nan 8.300 nan 0.000 0.502 99 G N 0.171 109.173 108.800 0.336 0.000 2.651 99 G HA2 0.371 3.807 3.960 -0.873 0.000 0.260 99 G HA3 0.371 3.807 3.960 -0.873 0.000 0.260 99 G C 0.621 175.740 174.900 0.365 0.000 1.216 99 G CA -0.098 45.161 45.100 0.265 0.000 0.913 99 G HN 0.880 nan 8.290 nan 0.000 0.535 100 A N -1.132 121.833 122.820 0.242 0.000 2.167 100 A HA 0.530 4.326 4.320 -0.873 0.000 0.214 100 A C 1.416 179.116 177.584 0.193 0.000 1.151 100 A CA 1.384 53.556 52.037 0.225 0.000 0.735 100 A CB -0.785 18.291 19.000 0.127 0.000 0.802 100 A HN 2.542 nan 8.150 nan 0.000 0.467 101 G N -2.043 106.785 108.800 0.046 0.000 2.911 101 G HA2 0.115 3.551 3.960 -0.873 0.000 0.686 101 G HA3 0.115 3.551 3.960 -0.873 0.000 0.686 101 G C -0.537 174.287 174.900 -0.127 0.000 1.136 101 G CA -0.361 44.494 45.100 -0.408 0.000 0.764 101 G HN 0.531 nan 8.290 nan 0.000 0.626 102 T N 2.179 116.699 114.554 -0.057 0.000 2.786 102 T HA 0.530 4.356 4.350 -0.873 0.000 0.283 102 T C 0.317 175.073 174.700 0.094 0.000 0.992 102 T CA -0.499 61.639 62.100 0.064 0.000 0.954 102 T CB 1.560 70.516 68.868 0.148 0.000 0.934 102 T HN 0.657 nan 8.240 nan 0.000 0.440 103 K N 3.245 123.688 120.400 0.072 0.000 2.262 103 K HA 0.405 4.201 4.320 -0.873 0.000 0.282 103 K C -0.642 176.045 176.600 0.145 0.000 1.066 103 K CA -0.751 55.597 56.287 0.102 0.000 0.901 103 K CB 0.375 32.916 32.500 0.069 0.000 1.089 103 K HN 0.307 nan 8.250 nan 0.000 0.476 104 L N 4.787 126.140 121.223 0.217 0.000 2.315 104 L HA 0.202 4.018 4.340 -0.873 0.000 0.283 104 L C -0.286 176.682 176.870 0.163 0.000 1.089 104 L CA 0.961 55.916 54.840 0.190 0.000 0.833 104 L CB 0.436 42.663 42.059 0.281 0.000 1.170 104 L HN 0.834 nan 8.230 nan 0.000 0.442 105 E N 3.176 123.463 120.200 0.144 0.000 4.442 105 E HA 0.475 4.302 4.350 -0.873 0.000 0.185 105 E C -0.857 175.829 176.600 0.144 0.000 1.080 105 E CA -0.981 55.515 56.400 0.161 0.000 0.993 105 E CB 0.940 30.781 29.700 0.236 0.000 1.905 105 E HN 0.348 nan 8.360 nan 0.000 0.416 106 K N 0.515 120.948 120.400 0.056 0.000 2.426 106 K HA 0.549 4.346 4.320 -0.873 0.000 0.251 106 K C -1.042 175.420 176.600 -0.231 0.000 0.941 106 K CA -0.590 55.697 56.287 0.000 0.000 0.808 106 K CB 2.324 34.841 32.500 0.029 0.000 1.265 106 K HN 0.354 nan 8.250 nan 0.000 0.432 107 R N -0.332 119.847 120.500 -0.536 0.000 2.756 107 R HA 0.635 4.451 4.340 -0.873 0.000 0.273 107 R C -1.557 174.507 176.300 -0.394 0.000 1.030 107 R CA -1.011 54.812 56.100 -0.461 0.000 0.887 107 R CB 0.242 30.248 30.300 -0.489 0.000 1.274 107 R HN 0.525 nan 8.270 nan 0.000 0.461 108 A N 0.814 123.522 122.820 -0.186 0.000 2.445 108 A HA 0.301 4.098 4.320 -0.873 0.000 0.242 108 A C -0.637 176.997 177.584 0.082 0.000 1.075 108 A CA -0.141 51.880 52.037 -0.026 0.000 0.777 108 A CB -0.247 18.753 19.000 0.001 0.000 1.013 108 A HN 0.623 nan 8.150 nan 0.000 0.493 109 D N 0.431 120.965 120.400 0.223 0.000 2.548 109 D HA 0.377 4.493 4.640 -0.873 0.000 0.231 109 D C 0.161 176.625 176.300 0.273 0.000 1.142 109 D CA 1.811 56.018 54.000 0.345 0.000 0.866 109 D CB 0.566 41.515 40.800 0.249 0.000 1.190 109 D HN 0.785 nan 8.370 nan 0.000 0.469 110 A N 1.075 124.106 122.820 0.352 0.000 2.408 110 A HA 0.678 4.474 4.320 -0.873 0.000 0.295 110 A C -0.518 177.205 177.584 0.231 0.000 1.040 110 A CA -0.650 51.533 52.037 0.245 0.000 0.707 110 A CB 1.460 20.585 19.000 0.209 0.000 1.235 110 A HN 0.550 nan 8.150 nan 0.000 0.418 111 A N 3.849 126.758 122.820 0.148 0.000 2.388 111 A HA 0.733 4.529 4.320 -0.873 0.000 0.257 111 A C -2.283 175.320 177.584 0.032 0.000 1.095 111 A CA -1.347 50.731 52.037 0.067 0.000 0.791 111 A CB -0.295 18.753 19.000 0.081 0.000 1.029 111 A HN 0.588 nan 8.150 nan 0.000 0.489 112 P HA 0.166 nan 4.420 nan 0.000 0.275 112 P C -0.439 176.899 177.300 0.063 0.000 1.227 112 P CA 0.111 63.248 63.100 0.061 0.000 0.781 112 P CB 0.567 32.210 31.700 -0.095 0.000 0.906 113 T N 2.510 117.128 114.554 0.107 0.000 2.729 113 T HA 0.280 4.106 4.350 -0.873 0.000 0.296 113 T C 0.215 174.979 174.700 0.106 0.000 0.928 113 T CA -0.216 61.936 62.100 0.086 0.000 1.045 113 T CB 0.116 69.034 68.868 0.083 0.000 0.902 113 T HN 0.090 nan 8.240 nan 0.000 0.500 114 V N 3.645 123.600 119.914 0.069 0.000 2.435 114 V HA 0.604 4.200 4.120 -0.873 0.000 0.290 114 V C 0.072 176.203 176.094 0.062 0.000 1.030 114 V CA -0.654 61.684 62.300 0.064 0.000 0.881 114 V CB 1.840 33.658 31.823 -0.007 0.000 0.983 114 V HN 0.902 nan 8.190 nan 0.000 0.445 115 S N 4.785 120.555 115.700 0.116 0.000 2.571 115 S HA 0.652 4.598 4.470 -0.873 0.000 0.284 115 S C -0.719 173.859 174.600 -0.036 0.000 1.128 115 S CA -0.379 57.844 58.200 0.038 0.000 0.970 115 S CB 1.806 65.161 63.200 0.258 0.000 1.039 115 S HN 0.673 nan 8.310 nan 0.000 0.485 116 I N 3.070 123.468 120.570 -0.285 0.000 2.493 116 I HA 0.656 4.302 4.170 -0.873 0.000 0.298 116 I C -1.843 173.975 176.117 -0.498 0.000 0.998 116 I CA -1.036 60.180 61.300 -0.141 0.000 1.137 116 I CB 0.907 38.960 38.000 0.088 0.000 1.310 116 I HN 0.559 nan 8.210 nan 0.000 0.445 117 F N 7.039 127.033 119.950 0.073 0.000 2.547 117 F HA 0.535 4.598 4.527 -0.773 0.000 0.316 117 F C -2.296 173.408 175.800 -0.160 0.000 1.121 117 F CA -2.116 55.841 58.000 -0.070 0.000 0.911 117 F CB 1.427 40.411 39.000 -0.027 0.000 1.179 117 F HN 0.263 nan 8.300 nan 0.000 0.443 118 P HA 0.237 nan 4.420 nan 0.000 0.274 118 P C -2.625 174.555 177.300 -0.201 0.000 1.256 118 P CA -1.430 61.438 63.100 -0.386 0.000 0.795 118 P CB -0.072 31.233 31.700 -0.659 0.000 1.038 119 P HA -0.019 nan 4.420 nan 0.000 0.263 119 P C 0.021 177.207 177.300 -0.189 0.000 1.175 119 P CA 0.518 63.421 63.100 -0.328 0.000 0.761 119 P CB -0.044 31.280 31.700 -0.627 0.000 0.794 120 S N 1.246 116.868 115.700 -0.130 0.000 2.603 120 S HA 0.134 4.080 4.470 -0.873 0.000 0.268 120 S C 1.282 175.843 174.600 -0.065 0.000 1.317 120 S CA -0.296 57.857 58.200 -0.078 0.000 1.012 120 S CB 0.525 63.688 63.200 -0.061 0.000 0.926 120 S HN 0.351 nan 8.310 nan 0.000 0.539 121 S N 1.633 117.312 115.700 -0.034 0.000 2.359 121 S HA -0.170 3.776 4.470 -0.873 0.000 0.224 121 S C 1.719 176.305 174.600 -0.023 0.000 1.035 121 S CA 1.775 59.964 58.200 -0.017 0.000 1.018 121 S CB -0.697 62.500 63.200 -0.005 0.000 0.876 121 S HN 0.852 nan 8.310 nan 0.000 0.448 122 E N 1.345 121.528 120.200 -0.028 0.000 2.049 122 E HA -0.237 3.589 4.350 -0.873 0.000 0.198 122 E C 2.227 178.804 176.600 -0.037 0.000 1.007 122 E CA 1.470 57.853 56.400 -0.028 0.000 0.809 122 E CB -0.263 29.420 29.700 -0.029 0.000 0.749 122 E HN 0.572 nan 8.360 nan 0.000 0.450 123 Q N 0.131 119.898 119.800 -0.055 0.000 2.119 123 Q HA -0.145 3.671 4.340 -0.873 0.000 0.201 123 Q C 2.143 178.105 176.000 -0.063 0.000 0.972 123 Q CA 1.019 56.782 55.803 -0.068 0.000 0.847 123 Q CB -0.027 28.651 28.738 -0.099 0.000 0.903 123 Q HN 0.303 nan 8.270 nan 0.000 0.433 124 L N 0.237 121.423 121.223 -0.062 0.000 2.056 124 L HA -0.168 3.648 4.340 -0.873 0.000 0.207 124 L C 2.802 179.666 176.870 -0.010 0.000 1.078 124 L CA 1.670 56.489 54.840 -0.035 0.000 0.749 124 L CB -0.799 41.253 42.059 -0.012 0.000 0.901 124 L HN 0.438 nan 8.230 nan 0.000 0.433 125 T N -3.410 111.138 114.554 -0.010 0.000 2.788 125 T HA -0.198 3.628 4.350 -0.873 0.000 0.268 125 T C 2.033 176.728 174.700 -0.008 0.000 1.044 125 T CA 1.371 63.469 62.100 -0.004 0.000 1.139 125 T CB -0.515 68.350 68.868 -0.005 0.000 0.867 125 T HN 0.384 nan 8.240 nan 0.000 0.454 126 S N 0.928 116.618 115.700 -0.017 0.000 2.507 126 S HA 0.284 4.230 4.470 -0.873 0.000 0.235 126 S C 1.859 176.449 174.600 -0.017 0.000 0.988 126 S CA 0.959 59.148 58.200 -0.018 0.000 0.944 126 S CB -1.013 62.171 63.200 -0.026 0.000 0.762 126 S HN 1.595 nan 8.310 nan 0.000 0.526 127 G N -0.869 107.921 108.800 -0.016 0.000 2.138 127 G HA2 0.087 3.523 3.960 -0.873 0.000 0.193 127 G HA3 0.087 3.523 3.960 -0.873 0.000 0.193 127 G C 0.276 175.166 174.900 -0.017 0.000 0.998 127 G CA -0.195 44.899 45.100 -0.009 0.000 0.668 127 G HN 1.186 nan 8.290 nan 0.000 0.516 128 G N -1.367 107.411 108.800 -0.037 0.000 3.015 128 G HA2 0.998 4.434 3.960 -0.873 0.000 0.281 128 G HA3 0.998 4.434 3.960 -0.873 0.000 0.281 128 G C -0.626 174.210 174.900 -0.106 0.000 1.386 128 G CA 0.075 45.141 45.100 -0.057 0.000 0.959 128 G HN 1.815 nan 8.290 nan 0.000 0.522 129 A N -0.059 122.673 122.820 -0.147 0.000 2.579 129 A HA 0.659 4.456 4.320 -0.873 0.000 0.288 129 A C -0.583 176.834 177.584 -0.278 0.000 1.079 129 A CA -0.337 51.532 52.037 -0.279 0.000 0.889 129 A CB 0.704 19.522 19.000 -0.303 0.000 1.439 129 A HN 0.917 nan 8.150 nan 0.000 0.399 130 S N 0.851 116.387 115.700 -0.274 0.000 2.454 130 S HA 0.674 4.620 4.470 -0.873 0.000 0.306 130 S C -0.074 174.374 174.600 -0.255 0.000 1.100 130 S CA -0.576 57.477 58.200 -0.246 0.000 1.087 130 S CB 1.636 64.728 63.200 -0.180 0.000 1.019 130 S HN 0.766 nan 8.310 nan 0.000 0.480 131 V N 3.242 122.988 119.914 -0.280 0.000 2.435 131 V HA 0.576 4.172 4.120 -0.873 0.000 0.290 131 V C -0.318 175.748 176.094 -0.047 0.000 1.030 131 V CA -0.696 61.523 62.300 -0.134 0.000 0.881 131 V CB 1.472 33.221 31.823 -0.122 0.000 0.983 131 V HN 0.652 nan 8.190 nan 0.000 0.445 132 V N 3.385 123.411 119.914 0.187 0.000 2.604 132 V HA 0.479 4.075 4.120 -0.873 0.000 0.305 132 V C -0.428 175.812 176.094 0.242 0.000 1.043 132 V CA -0.450 61.920 62.300 0.116 0.000 0.888 132 V CB 1.908 33.633 31.823 -0.162 0.000 0.995 132 V HN 1.035 nan 8.190 nan 0.000 0.429 133 c N 6.034 124.707 118.600 0.121 0.000 2.396 133 c HA 0.748 4.794 4.570 -0.873 0.000 0.321 133 c C -0.802 173.177 174.090 -0.185 0.000 1.233 133 c CA -0.682 55.634 56.329 -0.022 0.000 1.440 133 c CB -0.016 42.385 42.510 -0.181 0.000 2.110 133 c HN 0.686 nan 8.230 nan 0.000 0.473 134 F N 5.763 125.834 119.950 0.202 0.000 2.420 134 F HA 0.681 5.166 4.527 -0.070 0.000 0.342 134 F C -0.042 175.827 175.800 0.115 0.000 1.113 134 F CA -0.815 57.276 58.000 0.150 0.000 1.059 134 F CB 1.260 40.370 39.000 0.183 0.000 1.128 134 F HN 0.268 nan 8.300 nan 0.000 0.475 135 L N 4.717 126.133 121.223 0.321 0.000 2.388 135 L HA 0.436 4.253 4.340 -0.873 0.000 0.267 135 L C -0.714 176.414 176.870 0.431 0.000 0.995 135 L CA -0.334 54.666 54.840 0.267 0.000 0.864 135 L CB 0.655 42.791 42.059 0.128 0.000 1.216 135 L HN 0.440 nan 8.230 nan 0.000 0.430 136 N N 1.880 120.775 118.700 0.325 0.000 2.370 136 N HA 0.396 4.613 4.740 -0.873 0.000 0.303 136 N C -0.258 175.364 175.510 0.187 0.000 1.103 136 N CA -0.846 52.337 53.050 0.221 0.000 0.848 136 N CB 1.498 40.055 38.487 0.117 0.000 1.235 136 N HN 0.438 nan 8.380 nan 0.000 0.496 137 N N -0.385 118.336 118.700 0.036 0.000 2.756 137 N HA -0.204 4.012 4.740 -0.873 0.000 0.248 137 N C -1.263 174.305 175.510 0.095 0.000 1.062 137 N CA 0.558 53.612 53.050 0.006 0.000 0.696 137 N CB -1.572 36.931 38.487 0.027 0.000 0.946 137 N HN 0.479 nan 8.380 nan 0.000 0.548 138 F N -1.818 118.191 119.950 0.099 0.000 2.497 138 F HA 0.837 4.833 4.527 -0.886 0.000 0.331 138 F C -0.208 175.772 175.800 0.301 0.000 1.060 138 F CA -1.402 56.636 58.000 0.063 0.000 0.989 138 F CB 1.149 40.016 39.000 -0.222 0.000 1.245 138 F HN 0.011 nan 8.300 nan 0.000 0.486 139 Y N 2.106 122.686 120.300 0.466 0.000 2.436 139 Y HA 0.478 4.504 4.550 -0.874 0.000 0.327 139 Y C -2.951 173.269 175.900 0.533 0.000 1.138 139 Y CA -2.315 56.075 58.100 0.484 0.000 1.042 139 Y CB 2.306 40.938 38.460 0.288 0.000 1.302 139 Y HN 0.513 nan 8.280 nan 0.000 0.439 140 P HA 0.142 nan 4.420 nan 0.000 0.277 140 P C -0.239 177.028 177.300 -0.055 0.000 1.276 140 P CA -0.147 62.510 63.100 -0.739 0.000 0.788 140 P CB 0.950 32.300 31.700 -0.583 0.000 1.114 141 K N -0.631 119.547 120.400 -0.370 0.000 2.283 141 K HA -0.023 3.773 4.320 -0.873 0.000 0.202 141 K C -0.163 176.452 176.600 0.024 0.000 1.048 141 K CA 0.899 56.930 56.287 -0.427 0.000 0.948 141 K CB -0.533 31.265 32.500 -1.169 0.000 0.742 141 K HN 0.320 nan 8.250 nan 0.000 0.458 142 D N 2.014 122.379 120.400 -0.057 0.000 2.382 142 D HA 0.148 4.265 4.640 -0.873 0.000 0.259 142 D C -0.301 176.010 176.300 0.019 0.000 1.224 142 D CA 0.456 54.427 54.000 -0.048 0.000 0.894 142 D CB 1.020 41.750 40.800 -0.116 0.000 1.127 142 D HN 0.245 nan 8.370 nan 0.000 0.487 143 I N 0.401 120.989 120.570 0.029 0.000 2.841 143 I HA 0.300 3.946 4.170 -0.873 0.000 0.298 143 I C -1.235 174.899 176.117 0.029 0.000 1.304 143 I CA -0.383 60.907 61.300 -0.016 0.000 1.019 143 I CB 1.961 39.805 38.000 -0.260 0.000 1.282 143 I HN 0.382 nan 8.210 nan 0.000 0.432 144 N N 5.201 123.897 118.700 -0.006 0.000 2.407 144 N HA 0.671 4.887 4.740 -0.873 0.000 0.277 144 N C -1.654 173.842 175.510 -0.024 0.000 0.995 144 N CA -0.393 52.666 53.050 0.014 0.000 0.903 144 N CB 2.412 40.898 38.487 -0.002 0.000 1.218 144 N HN 0.437 nan 8.380 nan 0.000 0.487 145 V N 1.931 121.840 119.914 -0.009 0.000 2.435 145 V HA 0.763 4.360 4.120 -0.873 0.000 0.290 145 V C -0.184 175.866 176.094 -0.074 0.000 1.030 145 V CA -0.523 61.721 62.300 -0.094 0.000 0.881 145 V CB 1.042 32.782 31.823 -0.139 0.000 0.983 145 V HN 0.976 nan 8.190 nan 0.000 0.445 146 K N 4.858 125.177 120.400 -0.135 0.000 2.375 146 K HA 0.584 4.380 4.320 -0.873 0.000 0.249 146 K C -1.680 174.823 176.600 -0.162 0.000 0.942 146 K CA -0.830 55.417 56.287 -0.066 0.000 0.806 146 K CB 1.788 34.287 32.500 -0.001 0.000 1.227 146 K HN 0.545 nan 8.250 nan 0.000 0.430 147 W N 1.783 123.081 121.300 -0.002 0.000 2.496 147 W HA 0.441 4.536 4.660 -0.942 0.000 0.327 147 W C -0.374 176.132 176.519 -0.023 0.000 1.086 147 W CA -0.460 56.885 57.345 0.000 0.000 1.222 147 W CB 1.922 31.391 29.460 0.015 0.000 1.304 147 W HN 0.390 nan 8.180 nan 0.000 0.547 148 K N 3.472 123.997 120.400 0.209 0.000 2.371 148 K HA 0.645 4.441 4.320 -0.873 0.000 0.251 148 K C -1.102 175.497 176.600 -0.002 0.000 0.934 148 K CA -0.871 55.454 56.287 0.063 0.000 0.798 148 K CB 2.346 34.840 32.500 -0.009 0.000 1.204 148 K HN 0.333 nan 8.250 nan 0.000 0.427 149 I N 2.252 122.744 120.570 -0.130 0.000 2.436 149 I HA 0.129 3.775 4.170 -0.873 0.000 0.289 149 I C -0.642 175.278 176.117 -0.329 0.000 1.010 149 I CA -0.542 60.545 61.300 -0.355 0.000 1.098 149 I CB 1.776 39.513 38.000 -0.439 0.000 1.266 149 I HN 0.666 nan 8.210 nan 0.000 0.434 150 D N 5.300 125.494 120.400 -0.343 0.000 2.701 150 D HA -0.201 3.915 4.640 -0.873 0.000 0.235 150 D C 1.144 177.367 176.300 -0.129 0.000 1.155 150 D CA 1.766 55.650 54.000 -0.193 0.000 0.649 150 D CB -0.927 39.819 40.800 -0.091 0.000 1.050 150 D HN 1.145 nan 8.370 nan 0.000 0.425 151 G N -1.750 106.975 108.800 -0.126 0.000 2.205 151 G HA2 -0.306 3.130 3.960 -0.873 0.000 0.261 151 G HA3 -0.306 3.130 3.960 -0.873 0.000 0.261 151 G C 0.420 175.281 174.900 -0.065 0.000 0.980 151 G CA 0.511 45.563 45.100 -0.081 0.000 0.632 151 G HN 0.593 nan 8.290 nan 0.000 0.533 152 S N 0.231 115.884 115.700 -0.078 0.000 2.475 152 S HA 0.510 4.456 4.470 -0.873 0.000 0.298 152 S C 0.077 174.652 174.600 -0.042 0.000 1.119 152 S CA -0.459 57.707 58.200 -0.056 0.000 1.085 152 S CB 1.990 65.153 63.200 -0.061 0.000 1.028 152 S HN 0.516 nan 8.310 nan 0.000 0.489 153 E N 2.226 122.417 120.200 -0.015 0.000 2.529 153 E HA -0.035 3.791 4.350 -0.873 0.000 0.259 153 E C -0.154 176.457 176.600 0.019 0.000 0.966 153 E CA 0.274 56.683 56.400 0.015 0.000 0.937 153 E CB 0.492 30.203 29.700 0.019 0.000 0.923 153 E HN 0.358 nan 8.360 nan 0.000 0.468 154 R N 3.515 124.053 120.500 0.063 0.000 2.288 154 R HA 0.046 3.862 4.340 -0.873 0.000 0.326 154 R C 0.877 177.224 176.300 0.079 0.000 0.959 154 R CA -0.178 55.952 56.100 0.050 0.000 0.834 154 R CB 0.789 31.108 30.300 0.031 0.000 1.157 154 R HN 0.755 nan 8.270 nan 0.000 0.470 155 Q N 2.429 122.258 119.800 0.049 0.000 2.339 155 Q HA 0.083 3.899 4.340 -0.873 0.000 0.205 155 Q C -0.347 175.678 176.000 0.042 0.000 0.925 155 Q CA 0.361 56.198 55.803 0.057 0.000 0.898 155 Q CB 0.412 29.175 28.738 0.043 0.000 1.013 155 Q HN 0.319 nan 8.270 nan 0.000 0.504 156 N N 0.365 119.075 118.700 0.017 0.000 2.487 156 N HA 0.360 4.576 4.740 -0.873 0.000 0.292 156 N C 0.177 175.669 175.510 -0.031 0.000 1.108 156 N CA 0.723 53.774 53.050 0.001 0.000 0.956 156 N CB 1.522 40.010 38.487 0.001 0.000 1.176 156 N HN 0.413 nan 8.380 nan 0.000 0.484 157 G N -0.551 108.227 108.800 -0.037 0.000 2.131 157 G HA2 -0.215 3.222 3.960 -0.873 0.000 0.223 157 G HA3 -0.215 3.222 3.960 -0.873 0.000 0.223 157 G C -0.520 174.310 174.900 -0.116 0.000 0.990 157 G CA -0.120 44.935 45.100 -0.075 0.000 0.671 157 G HN 0.431 nan 8.290 nan 0.000 0.521 158 V N 1.184 121.056 119.914 -0.071 0.000 2.398 158 V HA 0.733 4.329 4.120 -0.873 0.000 0.286 158 V C 0.471 176.559 176.094 -0.009 0.000 1.026 158 V CA -0.617 61.647 62.300 -0.060 0.000 0.868 158 V CB 1.746 33.603 31.823 0.057 0.000 0.982 158 V HN 0.293 nan 8.190 nan 0.000 0.443 159 L N 5.129 126.335 121.223 -0.028 0.000 2.362 159 L HA 0.628 4.444 4.340 -0.873 0.000 0.275 159 L C -0.443 176.388 176.870 -0.066 0.000 0.998 159 L CA -0.460 54.367 54.840 -0.023 0.000 0.820 159 L CB 2.068 44.109 42.059 -0.031 0.000 1.270 159 L HN 0.589 nan 8.230 nan 0.000 0.415 160 N N 1.213 119.828 118.700 -0.142 0.000 2.319 160 N HA 0.530 4.746 4.740 -0.873 0.000 0.305 160 N C -1.207 173.961 175.510 -0.569 0.000 1.103 160 N CA -0.460 52.322 53.050 -0.446 0.000 0.815 160 N CB 2.330 40.392 38.487 -0.709 0.000 1.288 160 N HN 0.409 nan 8.380 nan 0.000 0.493 161 S N 0.614 115.925 115.700 -0.648 0.000 2.541 161 S HA 0.658 4.604 4.470 -0.873 0.000 0.280 161 S C -1.816 172.566 174.600 -0.363 0.000 1.112 161 S CA -0.713 57.290 58.200 -0.329 0.000 0.925 161 S CB 0.809 63.965 63.200 -0.075 0.000 1.067 161 S HN 0.412 nan 8.310 nan 0.000 0.479 162 W N 3.147 124.525 121.300 0.129 0.000 2.739 162 W HA 0.324 4.485 4.660 -0.831 0.000 0.331 162 W C 0.203 176.797 176.519 0.125 0.000 1.049 162 W CA -0.750 56.683 57.345 0.147 0.000 1.234 162 W CB 1.592 31.137 29.460 0.143 0.000 1.404 162 W HN 0.780 nan 8.180 nan 0.000 0.477 163 T N -0.853 113.888 114.554 0.311 0.000 2.904 163 T HA 0.163 3.989 4.350 -0.873 0.000 0.290 163 T C 0.182 175.029 174.700 0.245 0.000 1.018 163 T CA -0.554 61.670 62.100 0.207 0.000 1.075 163 T CB 1.513 70.447 68.868 0.109 0.000 0.986 163 T HN 0.180 nan 8.240 nan 0.000 0.523 164 D N 1.027 121.528 120.400 0.168 0.000 2.363 164 D HA 0.061 4.177 4.640 -0.873 0.000 0.240 164 D C 0.488 176.808 176.300 0.034 0.000 1.236 164 D CA -0.137 53.957 54.000 0.156 0.000 0.927 164 D CB 0.405 41.262 40.800 0.095 0.000 1.150 164 D HN 0.714 nan 8.370 nan 0.000 0.458 165 Q N 0.766 120.522 119.800 -0.074 0.000 2.286 165 Q HA -0.054 3.762 4.340 -0.873 0.000 0.290 165 Q C -0.643 175.200 176.000 -0.262 0.000 1.049 165 Q CA 0.007 55.513 55.803 -0.494 0.000 0.923 165 Q CB 0.457 28.932 28.738 -0.439 0.000 1.183 165 Q HN 0.263 nan 8.270 nan 0.000 0.383 166 D N 1.193 121.420 120.400 -0.289 0.000 2.424 166 D HA -0.042 4.075 4.640 -0.873 0.000 0.244 166 D C 0.852 177.077 176.300 -0.124 0.000 1.134 166 D CA 0.557 54.462 54.000 -0.160 0.000 0.881 166 D CB 0.897 41.609 40.800 -0.147 0.000 1.191 166 D HN 0.585 nan 8.370 nan 0.000 0.445 167 S N 2.663 118.317 115.700 -0.078 0.000 2.453 167 S HA -0.097 3.849 4.470 -0.873 0.000 0.231 167 S C 1.555 176.122 174.600 -0.054 0.000 1.005 167 S CA 0.549 58.716 58.200 -0.056 0.000 0.949 167 S CB 0.063 63.242 63.200 -0.034 0.000 0.774 167 S HN 0.359 nan 8.310 nan 0.000 0.510 168 K N 1.619 121.984 120.400 -0.059 0.000 2.168 168 K HA 0.090 3.886 4.320 -0.873 0.000 0.201 168 K C 1.268 177.831 176.600 -0.061 0.000 1.049 168 K CA 1.308 57.564 56.287 -0.052 0.000 0.974 168 K CB 0.081 32.555 32.500 -0.044 0.000 0.792 168 K HN 0.614 nan 8.250 nan 0.000 0.463 169 D N -2.331 118.022 120.400 -0.078 0.000 2.500 169 D HA 0.136 4.252 4.640 -0.873 0.000 0.217 169 D C -0.286 175.946 176.300 -0.115 0.000 1.159 169 D CA -0.001 53.950 54.000 -0.082 0.000 0.828 169 D CB 0.491 41.254 40.800 -0.062 0.000 1.039 169 D HN -0.102 nan 8.370 nan 0.000 0.512 170 S N -0.769 114.844 115.700 -0.145 0.000 3.382 170 S HA -0.183 3.763 4.470 -0.873 0.000 0.293 170 S C 0.601 175.066 174.600 -0.225 0.000 1.262 170 S CA 1.135 59.219 58.200 -0.193 0.000 0.969 170 S CB -2.418 60.677 63.200 -0.176 0.000 1.136 170 S HN 0.875 nan 8.310 nan 0.000 0.635 171 T N -1.148 113.282 114.554 -0.206 0.000 2.862 171 T HA 0.723 4.550 4.350 -0.873 0.000 0.276 171 T C -0.260 174.178 174.700 -0.437 0.000 0.974 171 T CA -0.499 61.507 62.100 -0.157 0.000 0.966 171 T CB 0.915 69.745 68.868 -0.064 0.000 1.072 171 T HN 0.183 nan 8.240 nan 0.000 0.538 172 Y N -0.778 119.338 120.300 -0.306 0.000 2.549 172 Y HA 0.661 4.685 4.550 -0.878 0.000 0.339 172 Y C 0.497 175.897 175.900 -0.833 0.000 1.053 172 Y CA -0.837 56.959 58.100 -0.507 0.000 1.105 172 Y CB 2.650 40.785 38.460 -0.541 0.000 1.258 172 Y HN 0.783 nan 8.280 nan 0.000 0.478 173 S N 2.332 117.881 115.700 -0.251 0.000 2.595 173 S HA 0.715 4.662 4.470 -0.873 0.000 0.281 173 S C -1.417 173.312 174.600 0.215 0.000 1.117 173 S CA -0.911 57.260 58.200 -0.049 0.000 0.873 173 S CB 2.036 65.248 63.200 0.020 0.000 1.108 173 S HN 0.648 nan 8.310 nan 0.000 0.477 174 M N 2.016 121.817 119.600 0.333 0.000 2.371 174 M HA 0.531 4.487 4.480 -0.873 0.000 0.287 174 M C -1.568 174.822 176.300 0.151 0.000 1.149 174 M CA -0.279 55.131 55.300 0.184 0.000 0.929 174 M CB 2.037 34.788 32.600 0.252 0.000 1.683 174 M HN 0.627 nan 8.290 nan 0.000 0.470 175 S N 2.139 117.845 115.700 0.010 0.000 2.472 175 S HA 0.703 4.649 4.470 -0.873 0.000 0.303 175 S C -1.263 173.256 174.600 -0.136 0.000 1.099 175 S CA -0.401 57.806 58.200 0.011 0.000 1.077 175 S CB 1.666 64.930 63.200 0.106 0.000 1.031 175 S HN 0.710 nan 8.310 nan 0.000 0.487 176 S N 2.856 118.514 115.700 -0.070 0.000 2.532 176 S HA 0.708 4.654 4.470 -0.873 0.000 0.299 176 S C -1.129 173.579 174.600 0.179 0.000 1.105 176 S CA -0.419 57.822 58.200 0.068 0.000 1.018 176 S CB 1.281 64.601 63.200 0.200 0.000 1.021 176 S HN 0.745 nan 8.310 nan 0.000 0.483 177 T N 4.775 119.368 114.554 0.065 0.000 2.809 177 T HA 0.413 4.239 4.350 -0.873 0.000 0.284 177 T C -0.967 173.558 174.700 -0.291 0.000 0.992 177 T CA -0.432 61.621 62.100 -0.079 0.000 0.957 177 T CB 1.117 69.915 68.868 -0.116 0.000 0.942 177 T HN 0.517 nan 8.240 nan 0.000 0.439 178 L N 4.170 124.953 121.223 -0.734 0.000 2.260 178 L HA 0.526 4.343 4.340 -0.873 0.000 0.289 178 L C -0.164 176.427 176.870 -0.464 0.000 1.057 178 L CA 0.314 54.655 54.840 -0.831 0.000 0.811 178 L CB 0.575 41.722 42.059 -1.521 0.000 1.184 178 L HN 0.587 nan 8.230 nan 0.000 0.429 179 T N 6.759 121.139 114.554 -0.290 0.000 2.758 179 T HA 0.622 4.448 4.350 -0.873 0.000 0.285 179 T C -0.113 174.505 174.700 -0.138 0.000 0.981 179 T CA -0.305 61.680 62.100 -0.192 0.000 0.965 179 T CB 0.670 69.458 68.868 -0.134 0.000 0.927 179 T HN 0.457 nan 8.240 nan 0.000 0.448 180 L N 2.012 123.169 121.223 -0.110 0.000 2.279 180 L HA 0.646 4.462 4.340 -0.873 0.000 0.262 180 L C 0.937 177.797 176.870 -0.016 0.000 1.019 180 L CA -1.367 53.453 54.840 -0.034 0.000 0.823 180 L CB 1.773 43.852 42.059 0.034 0.000 1.358 180 L HN 0.621 nan 8.230 nan 0.000 0.432 181 T N -3.062 111.507 114.554 0.025 0.000 2.899 181 T HA 0.107 3.933 4.350 -0.873 0.000 0.295 181 T C 0.830 175.572 174.700 0.070 0.000 1.033 181 T CA -0.517 61.603 62.100 0.032 0.000 1.084 181 T CB 1.303 70.194 68.868 0.039 0.000 0.979 181 T HN 0.717 nan 8.240 nan 0.000 0.532 182 K N 1.071 121.505 120.400 0.056 0.000 2.074 182 K HA -0.252 3.544 4.320 -0.873 0.000 0.209 182 K C 1.751 178.437 176.600 0.144 0.000 1.048 182 K CA 2.185 58.533 56.287 0.101 0.000 0.926 182 K CB -0.418 32.118 32.500 0.060 0.000 0.713 182 K HN 0.825 nan 8.250 nan 0.000 0.444 183 D N 0.144 120.600 120.400 0.094 0.000 2.104 183 D HA -0.193 3.923 4.640 -0.873 0.000 0.194 183 D C 1.839 178.200 176.300 0.101 0.000 0.994 183 D CA 1.529 55.575 54.000 0.078 0.000 0.830 183 D CB 0.100 40.930 40.800 0.050 0.000 0.959 183 D HN 0.347 nan 8.370 nan 0.000 0.452 184 E N -1.483 118.799 120.200 0.137 0.000 2.077 184 E HA -0.234 3.592 4.350 -0.873 0.000 0.193 184 E C 1.820 178.608 176.600 0.313 0.000 0.989 184 E CA 0.759 57.284 56.400 0.207 0.000 0.800 184 E CB -0.224 29.591 29.700 0.192 0.000 0.746 184 E HN 0.425 nan 8.360 nan 0.000 0.452 185 Y N 1.564 121.958 120.300 0.156 0.000 2.165 185 Y HA -0.186 3.848 4.550 -0.861 0.000 0.286 185 Y C 1.612 177.636 175.900 0.206 0.000 1.155 185 Y CA 1.964 60.172 58.100 0.179 0.000 1.164 185 Y CB 0.033 38.506 38.460 0.020 0.000 0.978 185 Y HN 0.064 nan 8.280 nan 0.000 0.513 186 E N -0.647 119.591 120.200 0.064 0.000 2.427 186 E HA -0.085 3.741 4.350 -0.873 0.000 0.196 186 E C 2.033 178.592 176.600 -0.068 0.000 1.028 186 E CA 0.108 56.483 56.400 -0.041 0.000 0.864 186 E CB -0.006 29.716 29.700 0.037 0.000 0.813 186 E HN 0.381 nan 8.360 nan 0.000 0.514 187 R N 0.069 120.527 120.500 -0.069 0.000 2.276 187 R HA 0.040 3.857 4.340 -0.873 0.000 0.196 187 R C 0.381 176.402 176.300 -0.465 0.000 0.961 187 R CA 0.411 56.367 56.100 -0.240 0.000 1.024 187 R CB 0.383 30.512 30.300 -0.285 0.000 0.940 187 R HN 0.159 nan 8.270 nan 0.000 0.480 188 H N -2.242 116.803 119.070 -0.042 0.000 2.864 188 H HA 0.182 4.214 4.556 -0.873 0.000 0.354 188 H C -0.176 175.062 175.328 -0.150 0.000 1.208 188 H CA -0.647 55.328 56.048 -0.122 0.000 1.191 188 H CB 1.992 31.640 29.762 -0.191 0.000 1.889 188 H HN -0.109 nan 8.280 nan 0.000 0.574 189 N N -0.773 117.856 118.700 -0.119 0.000 2.486 189 N HA -0.054 4.162 4.740 -0.873 0.000 0.242 189 N C -0.194 175.180 175.510 -0.226 0.000 1.083 189 N CA 0.173 53.166 53.050 -0.095 0.000 0.844 189 N CB 0.797 39.250 38.487 -0.058 0.000 1.527 189 N HN 0.315 nan 8.380 nan 0.000 0.462 190 S N 0.060 115.520 115.700 -0.399 0.000 2.452 190 S HA 0.375 4.321 4.470 -0.873 0.000 0.284 190 S C -1.519 172.635 174.600 -0.743 0.000 1.171 190 S CA -0.345 57.611 58.200 -0.406 0.000 1.064 190 S CB -0.179 62.876 63.200 -0.242 0.000 0.967 190 S HN 0.205 nan 8.310 nan 0.000 0.484 191 Y N 2.634 122.691 120.300 -0.405 0.000 2.331 191 Y HA 0.417 4.448 4.550 -0.865 0.000 0.334 191 Y C 0.454 176.231 175.900 -0.204 0.000 0.960 191 Y CA -0.686 57.213 58.100 -0.336 0.000 1.130 191 Y CB 2.243 40.337 38.460 -0.611 0.000 1.164 191 Y HN 0.460 nan 8.280 nan 0.000 0.458 192 T N 2.630 117.243 114.554 0.098 0.000 2.848 192 T HA 0.301 4.127 4.350 -0.873 0.000 0.285 192 T C -1.269 173.394 174.700 -0.063 0.000 0.995 192 T CA -0.550 61.561 62.100 0.018 0.000 0.970 192 T CB 1.116 69.960 68.868 -0.040 0.000 0.976 192 T HN 0.730 nan 8.240 nan 0.000 0.441 193 c N 5.222 123.653 118.600 -0.281 0.000 2.281 193 c HA 0.676 4.722 4.570 -0.873 0.000 0.325 193 c C -0.116 173.761 174.090 -0.355 0.000 1.282 193 c CA -0.495 55.444 56.329 -0.650 0.000 1.640 193 c CB -1.098 40.946 42.510 -0.776 0.000 2.288 193 c HN 1.010 nan 8.230 nan 0.000 0.507 194 E N 4.781 124.789 120.200 -0.320 0.000 2.222 194 E HA 0.732 4.558 4.350 -0.873 0.000 0.267 194 E C -1.056 175.435 176.600 -0.182 0.000 0.884 194 E CA -0.704 55.579 56.400 -0.195 0.000 0.764 194 E CB 1.814 31.441 29.700 -0.122 0.000 1.169 194 E HN 0.742 nan 8.360 nan 0.000 0.413 195 A N 2.697 125.433 122.820 -0.139 0.000 2.318 195 A HA 0.545 4.341 4.320 -0.873 0.000 0.317 195 A C -0.569 176.969 177.584 -0.075 0.000 1.159 195 A CA -0.704 51.259 52.037 -0.123 0.000 0.799 195 A CB 1.425 20.340 19.000 -0.143 0.000 1.194 195 A HN 0.584 nan 8.150 nan 0.000 0.479 196 T N 3.140 117.659 114.554 -0.058 0.000 2.771 196 T HA 0.568 4.394 4.350 -0.873 0.000 0.281 196 T C -0.603 174.100 174.700 0.005 0.000 0.982 196 T CA -0.100 61.984 62.100 -0.027 0.000 0.978 196 T CB 0.402 69.251 68.868 -0.032 0.000 0.930 196 T HN 0.716 nan 8.240 nan 0.000 0.447 197 H N 1.953 120.963 119.070 -0.100 0.000 3.012 197 H HA 0.238 4.272 4.556 -0.869 0.000 0.367 197 H C 0.692 175.986 175.328 -0.056 0.000 1.211 197 H CA -0.722 55.260 56.048 -0.110 0.000 1.139 197 H CB 1.884 31.553 29.762 -0.154 0.000 1.838 197 H HN 0.656 nan 8.280 nan 0.000 0.550 198 K N 0.722 120.782 120.400 -0.566 0.000 2.360 198 K HA -0.109 3.687 4.320 -0.873 0.000 0.201 198 K C 1.076 177.609 176.600 -0.112 0.000 1.046 198 K CA 2.080 58.192 56.287 -0.291 0.000 0.940 198 K CB -0.129 32.191 32.500 -0.300 0.000 0.748 198 K HN 0.484 nan 8.250 nan 0.000 0.465 199 T N -2.418 112.146 114.554 0.017 0.000 3.113 199 T HA -0.002 3.824 4.350 -0.873 0.000 0.263 199 T C 0.669 175.425 174.700 0.094 0.000 1.143 199 T CA 0.253 62.441 62.100 0.147 0.000 1.090 199 T CB 0.063 69.118 68.868 0.312 0.000 0.922 199 T HN 0.162 nan 8.240 nan 0.000 0.521 200 S N 0.311 116.049 115.700 0.062 0.000 2.548 200 S HA 0.451 4.398 4.470 -0.873 0.000 0.276 200 S C 0.976 175.582 174.600 0.010 0.000 1.129 200 S CA -0.225 57.996 58.200 0.036 0.000 0.931 200 S CB 1.733 64.957 63.200 0.039 0.000 1.068 200 S HN 0.379 nan 8.310 nan 0.000 0.480 201 T N 0.923 115.480 114.554 0.004 0.000 3.023 201 T HA 0.178 4.004 4.350 -0.873 0.000 0.266 201 T C 0.730 175.426 174.700 -0.007 0.000 1.093 201 T CA 0.353 62.450 62.100 -0.005 0.000 1.129 201 T CB -0.080 68.785 68.868 -0.004 0.000 0.899 201 T HN 0.336 nan 8.240 nan 0.000 0.491 202 S N 2.523 118.222 115.700 -0.003 0.000 2.509 202 S HA 0.569 4.515 4.470 -0.873 0.000 0.297 202 S C -2.634 171.960 174.600 -0.010 0.000 1.118 202 S CA -1.300 56.895 58.200 -0.008 0.000 1.074 202 S CB 1.477 64.673 63.200 -0.006 0.000 1.038 202 S HN 0.163 nan 8.310 nan 0.000 0.498 203 P HA 0.145 nan 4.420 nan 0.000 0.269 203 P C -0.661 176.621 177.300 -0.030 0.000 1.209 203 P CA -0.326 62.756 63.100 -0.029 0.000 0.776 203 P CB 0.245 31.921 31.700 -0.040 0.000 0.876 204 I N 2.715 123.263 120.570 -0.037 0.000 2.471 204 I HA 0.109 3.755 4.170 -0.873 0.000 0.286 204 I C 0.152 176.233 176.117 -0.061 0.000 1.079 204 I CA -0.093 61.183 61.300 -0.040 0.000 1.398 204 I CB 0.188 38.163 38.000 -0.042 0.000 1.403 204 I HN 0.034 nan 8.210 nan 0.000 0.530 205 V N 7.546 127.429 119.914 -0.051 0.000 2.444 205 V HA 0.432 4.028 4.120 -0.873 0.000 0.294 205 V C 0.021 176.086 176.094 -0.049 0.000 1.022 205 V CA -0.831 61.433 62.300 -0.060 0.000 0.850 205 V CB 2.016 33.811 31.823 -0.046 0.000 0.992 205 V HN 0.574 nan 8.190 nan 0.000 0.426 206 K N 2.770 123.132 120.400 -0.062 0.000 2.397 206 K HA 0.800 4.596 4.320 -0.873 0.000 0.253 206 K C -0.834 175.767 176.600 0.001 0.000 0.932 206 K CA -0.385 55.883 56.287 -0.031 0.000 0.795 206 K CB 2.312 34.784 32.500 -0.046 0.000 1.159 206 K HN 0.667 nan 8.250 nan 0.000 0.424 207 S N 1.496 117.228 115.700 0.054 0.000 2.618 207 S HA 0.809 4.755 4.470 -0.873 0.000 0.277 207 S C -1.268 173.459 174.600 0.212 0.000 1.138 207 S CA -0.816 57.428 58.200 0.073 0.000 0.844 207 S CB 1.256 64.459 63.200 0.006 0.000 1.127 207 S HN 0.517 nan 8.310 nan 0.000 0.474 208 F N -0.604 119.415 119.950 0.116 0.000 2.686 208 F HA 0.677 4.678 4.527 -0.878 0.000 0.311 208 F C -1.527 174.372 175.800 0.165 0.000 1.128 208 F CA -1.016 57.054 58.000 0.116 0.000 0.946 208 F CB 1.020 40.087 39.000 0.111 0.000 1.336 208 F HN 0.314 nan 8.300 nan 0.000 0.457 209 N N 2.216 121.081 118.700 0.276 0.000 2.446 209 N HA 0.268 4.485 4.740 -0.873 0.000 0.265 209 N C 0.751 176.474 175.510 0.355 0.000 0.975 209 N CA -0.627 52.525 53.050 0.169 0.000 0.928 209 N CB 2.146 40.692 38.487 0.099 0.000 1.160 209 N HN 0.894 nan 8.380 nan 0.000 0.495 210 R N 2.987 123.700 120.500 0.355 0.000 2.134 210 R HA -0.249 3.567 4.340 -0.873 0.000 0.248 210 R C 1.426 177.843 176.300 0.196 0.000 1.143 210 R CA 2.033 58.340 56.100 0.345 0.000 0.957 210 R CB -0.070 30.256 30.300 0.043 0.000 0.867 210 R HN 0.625 nan 8.270 nan 0.000 0.441 211 N N 0.487 119.256 118.700 0.114 0.000 2.364 211 N HA -0.199 4.017 4.740 -0.873 0.000 0.183 211 N C 0.721 176.281 175.510 0.084 0.000 1.022 211 N CA 1.700 54.794 53.050 0.074 0.000 0.883 211 N CB -0.222 38.289 38.487 0.039 0.000 0.965 211 N HN 0.534 nan 8.380 nan 0.000 0.438 212 E N -0.225 120.041 120.200 0.110 0.000 2.442 212 E HA 0.100 3.926 4.350 -0.873 0.000 0.195 212 E C 0.527 177.183 176.600 0.094 0.000 1.030 212 E CA -0.261 56.196 56.400 0.095 0.000 0.869 212 E CB 0.243 30.003 29.700 0.099 0.000 0.857 212 E HN 0.302 nan 8.360 nan 0.000 0.505 213 C N 0.000 119.372 119.300 0.120 0.000 2.653 213 C HA 0.000 3.936 4.460 -0.873 0.000 0.325 213 C CA 0.000 59.068 59.018 0.083 0.000 1.963 213 C CB 0.000 27.799 27.740 0.098 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568