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 2zxw_1_C DATA FIRST_RESID 3 DATA SEQUENCE HQTHAYHMVN PSPWPLTGAL SALLMTSGLT MWFHFNSMTL LMIGLTTNML DATA SEQUENCE TMYQWWRDVI RESTFQGHHT PAVQKGLRYG MILFIISEVL FFTGFFWAFY DATA SEQUENCE HSSLAPTPEL GGCWPPTGIH PLNPLEVPLL NTSVLLASGV SITWAHHSLM DATA SEQUENCE EGDRKHMLQA LFITITLGVY FTLLQASEYY EAPFTISDGV YGSTFFVATG DATA SEQUENCE FHGLHVIIGS TFLIVCFFRQ LKFHFTSNHH FGFEAAAWYW HFVDVVWLFL DATA SEQUENCE YVSIYWWGS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.310 175.328 -0.030 0.000 0.993 3 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 3 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 4 Q N 1.910 121.483 119.800 -0.379 0.000 2.221 4 Q HA 0.424 4.764 4.340 -0.000 0.000 0.242 4 Q C -0.101 175.542 176.000 -0.595 0.000 0.940 4 Q CA -0.381 55.154 55.803 -0.446 0.000 0.896 4 Q CB 2.006 30.395 28.738 -0.581 0.000 1.226 4 Q HN 0.591 nan 8.270 nan 0.000 0.463 5 T N -2.067 112.250 114.554 -0.396 0.000 3.442 5 T HA 0.263 4.613 4.350 -0.000 0.000 0.295 5 T C -0.786 173.834 174.700 -0.133 0.000 1.007 5 T CA -0.442 61.500 62.100 -0.264 0.000 0.962 5 T CB -0.536 68.247 68.868 -0.142 0.000 1.187 5 T HN 0.822 nan 8.240 nan 0.000 0.490 6 H N -1.379 117.662 119.070 -0.049 0.000 2.754 6 H HA 0.858 5.414 4.556 -0.000 0.000 0.352 6 H C 0.811 176.075 175.328 -0.107 0.000 1.213 6 H CA -0.895 55.131 56.048 -0.037 0.000 1.244 6 H CB 1.246 31.066 29.762 0.097 0.000 1.843 6 H HN 0.020 nan 8.280 nan 0.000 0.587 7 A N 0.092 122.860 122.820 -0.087 0.000 2.345 7 A HA 0.196 4.516 4.320 -0.000 0.000 0.225 7 A C -0.643 176.873 177.584 -0.114 0.000 1.243 7 A CA -0.280 51.648 52.037 -0.180 0.000 0.875 7 A CB -0.823 18.008 19.000 -0.280 0.000 0.929 7 A HN 0.490 nan 8.150 nan 0.000 0.502 8 Y N -0.678 119.889 120.300 0.444 0.000 2.354 8 Y HA 0.346 4.896 4.550 -0.000 0.000 0.322 8 Y C 0.755 176.876 175.900 0.368 0.000 1.253 8 Y CA -0.768 57.508 58.100 0.293 0.000 1.272 8 Y CB 0.360 38.868 38.460 0.079 0.000 1.255 8 Y HN 0.333 nan 8.280 nan 0.000 0.500 9 H N 3.254 122.525 119.070 0.335 0.000 2.604 9 H HA 0.299 4.855 4.556 -0.000 0.000 0.306 9 H C -0.899 174.509 175.328 0.133 0.000 1.075 9 H CA -0.893 55.280 56.048 0.208 0.000 1.357 9 H CB 0.565 30.431 29.762 0.173 0.000 1.426 9 H HN 0.412 nan 8.280 nan 0.000 0.470 10 M N 6.605 126.375 119.600 0.283 0.000 2.080 10 M HA 0.134 4.614 4.480 -0.000 0.000 0.350 10 M C -0.585 175.643 176.300 -0.120 0.000 1.143 10 M CA -0.683 54.653 55.300 0.061 0.000 1.064 10 M CB 0.810 33.486 32.600 0.126 0.000 1.429 10 M HN 0.282 nan 8.290 nan 0.000 0.418 11 V N 4.175 123.882 119.914 -0.344 0.000 2.637 11 V HA 0.087 4.207 4.120 -0.000 0.000 0.296 11 V C 0.860 176.834 176.094 -0.201 0.000 1.046 11 V CA -0.534 61.519 62.300 -0.411 0.000 1.066 11 V CB 0.252 31.822 31.823 -0.422 0.000 0.968 11 V HN 0.757 nan 8.190 nan 0.000 0.483 12 N N 4.577 123.186 118.700 -0.152 0.000 2.454 12 N HA 0.181 4.921 4.740 -0.000 0.000 0.254 12 N C -2.486 172.926 175.510 -0.164 0.000 1.228 12 N CA -1.023 51.958 53.050 -0.116 0.000 0.900 12 N CB 0.214 38.652 38.487 -0.082 0.000 1.089 12 N HN 0.517 nan 8.380 nan 0.000 0.449 13 P HA -0.042 nan 4.420 nan 0.000 0.264 13 P C -0.892 176.247 177.300 -0.268 0.000 1.183 13 P CA 0.376 63.363 63.100 -0.188 0.000 0.763 13 P CB 0.651 32.262 31.700 -0.148 0.000 0.807 14 S N 2.496 117.987 115.700 -0.348 0.000 2.538 14 S HA 0.550 5.020 4.470 -0.000 0.000 0.288 14 S C -1.998 172.244 174.600 -0.595 0.000 1.108 14 S CA -1.385 56.487 58.200 -0.545 0.000 0.971 14 S CB 1.146 63.992 63.200 -0.590 0.000 1.041 14 S HN 0.282 nan 8.310 nan 0.000 0.483 15 P HA 0.189 nan 4.420 nan 0.000 0.249 15 P C 0.600 177.643 177.300 -0.428 0.000 1.229 15 P CA 0.105 62.819 63.100 -0.644 0.000 0.788 15 P CB -0.069 31.175 31.700 -0.759 0.000 1.072 16 W N 1.015 122.168 121.300 -0.244 0.000 2.418 16 W HA 0.018 4.678 4.660 -0.000 0.000 0.292 16 W C -0.605 175.844 176.519 -0.117 0.000 1.213 16 W CA -0.032 57.195 57.345 -0.197 0.000 1.283 16 W CB -2.201 27.102 29.460 -0.261 0.000 1.119 16 W HN 0.099 nan 8.180 nan 0.000 0.542 17 P HA -0.254 nan 4.420 nan 0.000 0.215 17 P C 1.755 179.121 177.300 0.111 0.000 1.157 17 P CA 1.491 64.638 63.100 0.078 0.000 0.874 17 P CB -0.264 31.396 31.700 -0.066 0.000 0.790 18 L N -0.575 120.666 121.223 0.031 0.000 2.093 18 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 18 L C 2.144 179.068 176.870 0.091 0.000 1.085 18 L CA 2.476 57.340 54.840 0.040 0.000 0.755 18 L CB -1.637 40.415 42.059 -0.012 0.000 0.904 18 L HN 0.060 nan 8.230 nan 0.000 0.435 19 T N -4.251 110.395 114.554 0.154 0.000 2.985 19 T HA 0.021 4.371 4.350 -0.000 0.000 0.266 19 T C 1.913 176.705 174.700 0.153 0.000 1.076 19 T CA 0.638 62.844 62.100 0.177 0.000 1.135 19 T CB -1.068 67.976 68.868 0.294 0.000 0.890 19 T HN 0.364 nan 8.240 nan 0.000 0.480 20 G N 1.254 110.171 108.800 0.194 0.000 2.402 20 G HA2 0.138 4.098 3.960 -0.000 0.000 0.216 20 G HA3 0.138 4.098 3.960 -0.000 0.000 0.216 20 G C 1.887 176.846 174.900 0.098 0.000 1.162 20 G CA 0.679 45.865 45.100 0.143 0.000 0.777 20 G HN 0.692 nan 8.290 nan 0.000 0.539 21 A N 0.808 123.693 122.820 0.108 0.000 1.865 21 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 21 A C 2.437 180.056 177.584 0.059 0.000 1.191 21 A CA 1.396 53.478 52.037 0.075 0.000 0.623 21 A CB -0.538 18.503 19.000 0.069 0.000 0.826 21 A HN 0.337 nan 8.150 nan 0.000 0.444 22 L N 0.401 121.659 121.223 0.059 0.000 2.083 22 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 22 L C 3.003 179.899 176.870 0.042 0.000 1.083 22 L CA 1.554 56.422 54.840 0.047 0.000 0.752 22 L CB -0.496 41.591 42.059 0.046 0.000 0.899 22 L HN 0.639 nan 8.230 nan 0.000 0.433 23 S N 0.109 115.836 115.700 0.046 0.000 2.423 23 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 23 S C 2.136 176.751 174.600 0.026 0.000 1.014 23 S CA 0.794 59.012 58.200 0.030 0.000 0.965 23 S CB -0.244 62.971 63.200 0.024 0.000 0.785 23 S HN 0.341 nan 8.310 nan 0.000 0.495 24 A N 1.976 124.816 122.820 0.033 0.000 1.873 24 A HA 0.096 4.415 4.320 -0.000 0.000 0.215 24 A C 2.230 179.838 177.584 0.040 0.000 1.186 24 A CA 1.542 53.600 52.037 0.036 0.000 0.616 24 A CB -0.980 18.044 19.000 0.040 0.000 0.823 24 A HN 0.591 nan 8.150 nan 0.000 0.442 25 L N -0.103 121.144 121.223 0.040 0.000 2.079 25 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 25 L C 2.183 179.075 176.870 0.037 0.000 1.081 25 L CA 1.756 56.621 54.840 0.041 0.000 0.752 25 L CB -0.481 41.600 42.059 0.036 0.000 0.896 25 L HN 0.407 nan 8.230 nan 0.000 0.433 26 L N -1.631 119.610 121.223 0.029 0.000 2.109 26 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 26 L C 2.513 179.393 176.870 0.016 0.000 1.086 26 L CA 1.246 56.099 54.840 0.021 0.000 0.760 26 L CB -0.489 41.578 42.059 0.014 0.000 0.910 26 L HN 0.297 nan 8.230 nan 0.000 0.437 27 M N -0.456 119.154 119.600 0.016 0.000 2.175 27 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 27 M C 2.388 178.703 176.300 0.025 0.000 1.063 27 M CA 2.172 57.477 55.300 0.008 0.000 1.119 27 M CB -0.634 31.974 32.600 0.012 0.000 1.377 27 M HN 0.424 nan 8.290 nan 0.000 0.415 28 T N -3.218 111.365 114.554 0.048 0.000 2.894 28 T HA 0.018 4.368 4.350 -0.000 0.000 0.258 28 T C 1.964 176.713 174.700 0.083 0.000 1.043 28 T CA 1.283 63.427 62.100 0.074 0.000 1.141 28 T CB -0.410 68.510 68.868 0.086 0.000 0.873 28 T HN 0.189 nan 8.240 nan 0.000 0.449 29 S N 1.193 116.937 115.700 0.073 0.000 2.383 29 S HA 0.018 4.488 4.470 -0.000 0.000 0.229 29 S C 2.284 176.935 174.600 0.085 0.000 1.030 29 S CA 1.460 59.709 58.200 0.081 0.000 1.002 29 S CB -1.111 62.121 63.200 0.054 0.000 0.829 29 S HN 0.761 nan 8.310 nan 0.000 0.467 30 G N 1.074 109.903 108.800 0.050 0.000 2.402 30 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.216 30 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.216 30 G C 1.366 176.288 174.900 0.036 0.000 1.162 30 G CA 0.523 45.644 45.100 0.035 0.000 0.777 30 G HN 0.483 nan 8.290 nan 0.000 0.539 31 L N 0.622 121.831 121.223 -0.023 0.000 2.079 31 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 31 L C 3.151 179.912 176.870 -0.182 0.000 1.081 31 L CA 1.523 56.255 54.840 -0.180 0.000 0.752 31 L CB -0.605 41.344 42.059 -0.184 0.000 0.896 31 L HN 0.191 nan 8.230 nan 0.000 0.433 32 T N -0.919 113.695 114.554 0.099 0.000 2.777 32 T HA -0.200 4.150 4.350 -0.000 0.000 0.266 32 T C 1.803 176.753 174.700 0.418 0.000 1.040 32 T CA 1.218 63.506 62.100 0.314 0.000 1.141 32 T CB -0.116 68.954 68.868 0.337 0.000 0.868 32 T HN 0.097 nan 8.240 nan 0.000 0.444 33 M N -0.263 119.553 119.600 0.361 0.000 2.254 33 M HA 0.121 4.601 4.480 -0.000 0.000 0.265 33 M C 1.634 178.174 176.300 0.399 0.000 1.066 33 M CA 0.792 56.369 55.300 0.462 0.000 1.123 33 M CB -0.458 32.297 32.600 0.258 0.000 1.388 33 M HN 0.439 nan 8.290 nan 0.000 0.425 34 W N -0.447 120.870 121.300 0.028 0.000 2.407 34 W HA -0.121 4.539 4.660 -0.000 0.000 0.305 34 W C 1.525 178.065 176.519 0.035 0.000 1.196 34 W CA 1.286 58.612 57.345 -0.032 0.000 1.311 34 W CB -0.636 28.708 29.460 -0.193 0.000 1.135 34 W HN 0.159 nan 8.180 nan 0.000 0.514 35 F N -0.836 119.044 119.950 -0.116 0.000 2.293 35 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 35 F C 2.369 177.823 175.800 -0.576 0.000 1.086 35 F CA 1.598 59.303 58.000 -0.493 0.000 1.375 35 F CB -1.055 37.628 39.000 -0.528 0.000 1.045 35 F HN 0.058 nan 8.300 nan 0.000 0.516 36 H N -3.844 115.195 119.070 -0.051 0.000 3.255 36 H HA 0.216 4.772 4.556 -0.000 0.000 0.256 36 H C 0.449 175.347 175.328 -0.716 0.000 1.049 36 H CA 0.334 56.102 56.048 -0.468 0.000 1.202 36 H CB 0.360 29.666 29.762 -0.760 0.000 1.497 36 H HN 0.149 nan 8.280 nan 0.000 0.503 37 F N 0.283 120.342 119.950 0.182 0.000 2.791 37 F HA 0.206 4.733 4.527 -0.000 0.000 0.316 37 F C 0.580 176.446 175.800 0.109 0.000 1.134 37 F CA -0.844 57.234 58.000 0.130 0.000 1.222 37 F CB -0.048 39.026 39.000 0.123 0.000 1.034 37 F HN -0.186 nan 8.300 nan 0.000 0.516 38 N N 1.991 120.794 118.700 0.171 0.000 2.722 38 N HA -0.259 4.481 4.740 -0.000 0.000 0.274 38 N C -0.453 175.191 175.510 0.223 0.000 0.987 38 N CA 0.871 54.014 53.050 0.155 0.000 0.817 38 N CB -0.477 38.062 38.487 0.088 0.000 0.921 38 N HN 0.332 nan 8.380 nan 0.000 0.565 39 S N 0.548 116.424 115.700 0.293 0.000 2.537 39 S HA 0.595 5.065 4.470 -0.000 0.000 0.270 39 S C 0.296 175.037 174.600 0.236 0.000 1.142 39 S CA -0.770 57.570 58.200 0.234 0.000 0.870 39 S CB 1.187 64.492 63.200 0.176 0.000 1.112 39 S HN 0.260 nan 8.310 nan 0.000 0.466 40 M N 2.421 122.090 119.600 0.116 0.000 2.306 40 M HA 0.097 4.577 4.480 -0.000 0.000 0.292 40 M C 1.292 177.564 176.300 -0.046 0.000 1.018 40 M CA 0.066 55.349 55.300 -0.028 0.000 1.007 40 M CB 0.096 32.614 32.600 -0.136 0.000 1.510 40 M HN 0.766 nan 8.290 nan 0.000 0.537 41 T N 1.632 116.188 114.554 0.003 0.000 2.607 41 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 41 T C 1.744 176.435 174.700 -0.014 0.000 1.049 41 T CA 1.352 63.449 62.100 -0.005 0.000 1.162 41 T CB -0.286 68.590 68.868 0.014 0.000 0.863 41 T HN 0.338 nan 8.240 nan 0.000 0.424 42 L N 0.154 121.378 121.223 0.003 0.000 2.012 42 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 42 L C 2.549 179.405 176.870 -0.023 0.000 1.073 42 L CA 1.111 55.951 54.840 0.000 0.000 0.748 42 L CB -0.527 41.544 42.059 0.020 0.000 0.891 42 L HN 0.239 nan 8.230 nan 0.000 0.431 43 L N -0.558 120.636 121.223 -0.048 0.000 2.013 43 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 43 L C 2.536 179.347 176.870 -0.098 0.000 1.073 43 L CA 1.919 56.702 54.840 -0.096 0.000 0.753 43 L CB -0.526 41.417 42.059 -0.193 0.000 0.890 43 L HN 0.203 nan 8.230 nan 0.000 0.432 44 M N -1.015 118.526 119.600 -0.098 0.000 2.108 44 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 44 M C 2.396 178.664 176.300 -0.054 0.000 1.066 44 M CA 1.795 57.045 55.300 -0.084 0.000 1.107 44 M CB -1.009 31.549 32.600 -0.069 0.000 1.356 44 M HN 0.312 nan 8.290 nan 0.000 0.406 45 I N -0.639 119.908 120.570 -0.038 0.000 2.202 45 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 45 I C 2.593 178.698 176.117 -0.020 0.000 1.091 45 I CA 1.362 62.648 61.300 -0.023 0.000 1.368 45 I CB -1.010 36.983 38.000 -0.012 0.000 1.058 45 I HN 0.313 nan 8.210 nan 0.000 0.410 46 G N 1.082 109.869 108.800 -0.021 0.000 2.418 46 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 46 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 46 G C 1.741 176.628 174.900 -0.021 0.000 1.158 46 G CA 0.441 45.533 45.100 -0.013 0.000 0.771 46 G HN 0.236 nan 8.290 nan 0.000 0.545 47 L N 0.470 121.671 121.223 -0.037 0.000 2.042 47 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 47 L C 3.226 180.074 176.870 -0.036 0.000 1.076 47 L CA 1.641 56.457 54.840 -0.040 0.000 0.749 47 L CB -0.757 41.266 42.059 -0.059 0.000 0.893 47 L HN 0.207 nan 8.230 nan 0.000 0.432 48 T N -1.069 113.464 114.554 -0.036 0.000 2.643 48 T HA -0.203 4.147 4.350 -0.000 0.000 0.264 48 T C 1.917 176.599 174.700 -0.030 0.000 1.045 48 T CA 2.130 64.210 62.100 -0.035 0.000 1.155 48 T CB -0.524 68.325 68.868 -0.032 0.000 0.863 48 T HN 0.572 nan 8.240 nan 0.000 0.420 49 T N 1.027 115.570 114.554 -0.018 0.000 2.759 49 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 49 T C 1.855 176.541 174.700 -0.022 0.000 1.042 49 T CA 1.711 63.806 62.100 -0.009 0.000 1.140 49 T CB -0.722 68.155 68.868 0.014 0.000 0.864 49 T HN 0.416 nan 8.240 nan 0.000 0.455 50 N N 0.937 119.621 118.700 -0.027 0.000 2.069 50 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 50 N C 2.029 177.495 175.510 -0.073 0.000 1.031 50 N CA 1.600 54.622 53.050 -0.046 0.000 0.852 50 N CB -0.349 38.117 38.487 -0.035 0.000 1.018 50 N HN 0.201 nan 8.380 nan 0.000 0.423 51 M N 0.150 119.719 119.600 -0.052 0.000 2.108 51 M HA -0.094 4.386 4.480 -0.000 0.000 0.261 51 M C 2.091 178.364 176.300 -0.045 0.000 1.066 51 M CA 1.153 56.429 55.300 -0.040 0.000 1.107 51 M CB -1.271 31.309 32.600 -0.033 0.000 1.356 51 M HN 0.271 nan 8.290 nan 0.000 0.406 52 L N -0.706 120.478 121.223 -0.065 0.000 2.027 52 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 52 L C 2.505 179.254 176.870 -0.202 0.000 1.074 52 L CA 1.305 56.094 54.840 -0.085 0.000 0.745 52 L CB -1.070 40.945 42.059 -0.073 0.000 0.898 52 L HN 0.293 nan 8.230 nan 0.000 0.433 53 T N -0.330 114.105 114.554 -0.199 0.000 2.684 53 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 53 T C 1.947 176.432 174.700 -0.358 0.000 1.036 53 T CA 1.541 63.480 62.100 -0.267 0.000 1.148 53 T CB -0.165 68.669 68.868 -0.057 0.000 0.863 53 T HN 0.211 nan 8.240 nan 0.000 0.436 54 M N -0.445 118.948 119.600 -0.344 0.000 2.099 54 M HA -0.060 4.420 4.480 -0.000 0.000 0.262 54 M C 2.222 178.303 176.300 -0.366 0.000 1.067 54 M CA 1.635 56.571 55.300 -0.606 0.000 1.124 54 M CB -0.484 31.831 32.600 -0.476 0.000 1.353 54 M HN 0.269 nan 8.290 nan 0.000 0.410 55 Y N 1.472 121.644 120.300 -0.213 0.000 2.081 55 Y HA -0.345 4.205 4.550 -0.000 0.000 0.280 55 Y C 2.330 178.129 175.900 -0.168 0.000 1.163 55 Y CA 2.172 60.211 58.100 -0.102 0.000 1.135 55 Y CB -0.487 37.915 38.460 -0.097 0.000 0.970 55 Y HN 0.259 nan 8.280 nan 0.000 0.498 56 Q N -1.287 118.210 119.800 -0.505 0.000 2.079 56 Q HA -0.227 4.113 4.340 -0.000 0.000 0.200 56 Q C 2.124 177.801 176.000 -0.537 0.000 0.974 56 Q CA 1.487 56.854 55.803 -0.727 0.000 0.840 56 Q CB -0.638 27.339 28.738 -1.269 0.000 0.898 56 Q HN 0.675 nan 8.270 nan 0.000 0.430 57 W N 0.271 121.101 121.300 -0.783 0.000 2.355 57 W HA -0.197 4.463 4.660 -0.000 0.000 0.309 57 W C 1.221 177.634 176.519 -0.177 0.000 1.206 57 W CA 1.102 58.218 57.345 -0.381 0.000 1.284 57 W CB -0.505 28.670 29.460 -0.476 0.000 1.145 57 W HN 0.306 nan 8.180 nan 0.000 0.502 58 W N 0.756 122.117 121.300 0.102 0.000 2.467 58 W HA -0.034 4.626 4.660 -0.000 0.000 0.275 58 W C 2.442 178.936 176.519 -0.042 0.000 1.239 58 W CA 0.954 58.316 57.345 0.028 0.000 1.266 58 W CB -1.332 28.076 29.460 -0.087 0.000 1.112 58 W HN 0.023 nan 8.180 nan 0.000 0.576 59 R N 1.041 121.532 120.500 -0.015 0.000 2.094 59 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 59 R C 1.590 177.914 176.300 0.040 0.000 1.137 59 R CA 2.368 58.402 56.100 -0.110 0.000 0.943 59 R CB -0.469 29.614 30.300 -0.362 0.000 0.850 59 R HN -0.050 nan 8.270 nan 0.000 0.433 60 D N -0.100 120.359 120.400 0.100 0.000 2.149 60 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 60 D C 1.959 178.363 176.300 0.174 0.000 0.990 60 D CA 1.089 55.183 54.000 0.156 0.000 0.839 60 D CB -0.211 40.711 40.800 0.204 0.000 0.948 60 D HN 0.108 nan 8.370 nan 0.000 0.460 61 V N 0.945 121.014 119.914 0.259 0.000 2.392 61 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 61 V C 2.434 178.587 176.094 0.098 0.000 1.059 61 V CA 1.153 63.627 62.300 0.289 0.000 1.051 61 V CB -0.364 31.732 31.823 0.454 0.000 0.658 61 V HN 0.193 nan 8.190 nan 0.000 0.455 62 I N -0.627 119.958 120.570 0.025 0.000 2.315 62 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 62 I C 2.707 178.556 176.117 -0.447 0.000 1.117 62 I CA 1.445 62.621 61.300 -0.207 0.000 1.404 62 I CB -0.358 37.536 38.000 -0.176 0.000 1.071 62 I HN 0.185 nan 8.210 nan 0.000 0.419 63 R N 0.608 120.992 120.500 -0.194 0.000 2.081 63 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 63 R C 2.116 178.399 176.300 -0.030 0.000 1.131 63 R CA 1.500 57.571 56.100 -0.049 0.000 0.960 63 R CB -0.272 30.135 30.300 0.178 0.000 0.856 63 R HN 0.419 nan 8.270 nan 0.000 0.436 64 E N -0.175 120.037 120.200 0.021 0.000 2.208 64 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 64 E C 1.869 178.415 176.600 -0.090 0.000 0.988 64 E CA 1.418 57.888 56.400 0.117 0.000 0.828 64 E CB 0.209 30.064 29.700 0.258 0.000 0.763 64 E HN 0.371 nan 8.360 nan 0.000 0.478 65 S N -0.412 115.076 115.700 -0.352 0.000 2.559 65 S HA -0.005 4.465 4.470 -0.000 0.000 0.212 65 S C 2.166 176.508 174.600 -0.431 0.000 0.994 65 S CA 0.602 58.442 58.200 -0.599 0.000 0.903 65 S CB -0.406 62.218 63.200 -0.959 0.000 0.861 65 S HN 0.001 nan 8.310 nan 0.000 0.601 66 T N 1.796 116.035 114.554 -0.526 0.000 2.777 66 T HA 0.142 4.492 4.350 -0.000 0.000 0.266 66 T C 1.332 175.850 174.700 -0.303 0.000 1.040 66 T CA 1.442 63.218 62.100 -0.540 0.000 1.141 66 T CB -0.518 67.784 68.868 -0.942 0.000 0.868 66 T HN 0.469 nan 8.240 nan 0.000 0.444 67 F N 0.710 120.547 119.950 -0.189 0.000 2.374 67 F HA 0.180 4.707 4.527 -0.000 0.000 0.291 67 F C 2.580 178.310 175.800 -0.115 0.000 1.084 67 F CA -0.012 57.905 58.000 -0.138 0.000 1.413 67 F CB 0.045 38.982 39.000 -0.105 0.000 1.099 67 F HN 0.043 nan 8.300 nan 0.000 0.534 68 Q N 0.009 119.829 119.800 0.033 0.000 2.319 68 Q HA 0.226 4.566 4.340 -0.000 0.000 0.209 68 Q C 1.343 177.169 176.000 -0.290 0.000 0.884 68 Q CA 0.463 56.224 55.803 -0.070 0.000 0.938 68 Q CB 1.159 29.933 28.738 0.060 0.000 1.098 68 Q HN 0.459 nan 8.270 nan 0.000 0.517 69 G N 1.163 109.824 108.800 -0.232 0.000 2.153 69 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 69 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 69 G C 0.414 175.167 174.900 -0.245 0.000 0.994 69 G CA 0.430 45.392 45.100 -0.230 0.000 0.698 69 G HN 0.462 nan 8.290 nan 0.000 0.521 70 H N -0.257 118.734 119.070 -0.132 0.000 2.555 70 H HA 0.036 4.592 4.556 -0.000 0.000 0.269 70 H C 0.764 176.143 175.328 0.085 0.000 0.988 70 H CA 0.790 56.742 56.048 -0.159 0.000 1.178 70 H CB 0.241 29.625 29.762 -0.631 0.000 1.373 70 H HN 0.705 nan 8.280 nan 0.000 0.588 71 H N 1.990 121.102 119.070 0.071 0.000 2.882 71 H HA 0.090 4.646 4.556 -0.000 0.000 0.258 71 H C 0.581 176.008 175.328 0.164 0.000 1.579 71 H CA -0.521 55.623 56.048 0.159 0.000 1.340 71 H CB 0.342 30.260 29.762 0.260 0.000 1.645 71 H HN 0.206 nan 8.280 nan 0.000 0.541 72 T N -0.123 114.541 114.554 0.183 0.000 2.766 72 T HA 0.022 4.372 4.350 -0.000 0.000 0.295 72 T C -1.521 173.203 174.700 0.040 0.000 1.024 72 T CA -1.758 60.395 62.100 0.087 0.000 1.018 72 T CB 1.069 69.944 68.868 0.013 0.000 1.002 72 T HN 0.176 nan 8.240 nan 0.000 0.532 73 P HA -0.008 nan 4.420 nan 0.000 0.221 73 P C 1.416 178.692 177.300 -0.039 0.000 1.145 73 P CA 1.202 64.274 63.100 -0.047 0.000 0.795 73 P CB -0.260 31.417 31.700 -0.039 0.000 0.775 74 A N -0.805 121.992 122.820 -0.038 0.000 1.898 74 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 74 A C 2.273 179.910 177.584 0.088 0.000 1.183 74 A CA 1.330 53.368 52.037 0.002 0.000 0.622 74 A CB -1.499 17.396 19.000 -0.174 0.000 0.824 74 A HN 0.007 nan 8.150 nan 0.000 0.444 75 V N 0.217 120.168 119.914 0.063 0.000 2.407 75 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 75 V C 2.711 178.737 176.094 -0.113 0.000 1.055 75 V CA 2.333 64.664 62.300 0.052 0.000 1.049 75 V CB -0.758 31.098 31.823 0.054 0.000 0.662 75 V HN 0.788 nan 8.190 nan 0.000 0.455 76 Q N -0.271 119.453 119.800 -0.127 0.000 2.119 76 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 76 Q C 2.399 178.206 176.000 -0.321 0.000 0.972 76 Q CA 1.431 57.082 55.803 -0.253 0.000 0.847 76 Q CB -0.073 28.531 28.738 -0.224 0.000 0.903 76 Q HN 0.420 nan 8.270 nan 0.000 0.433 77 K N -0.438 119.861 120.400 -0.168 0.000 2.155 77 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 77 K C 1.896 178.423 176.600 -0.121 0.000 1.052 77 K CA 1.118 57.306 56.287 -0.164 0.000 0.948 77 K CB -0.276 32.199 32.500 -0.042 0.000 0.728 77 K HN 0.386 nan 8.250 nan 0.000 0.448 78 G N 1.386 110.201 108.800 0.024 0.000 2.418 78 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 78 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 78 G C 1.630 176.550 174.900 0.034 0.000 1.158 78 G CA 0.424 45.603 45.100 0.132 0.000 0.771 78 G HN 0.201 nan 8.290 nan 0.000 0.545 79 L N -0.182 120.939 121.223 -0.169 0.000 2.083 79 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 79 L C 3.175 179.866 176.870 -0.298 0.000 1.083 79 L CA 0.921 55.594 54.840 -0.278 0.000 0.752 79 L CB -0.319 41.435 42.059 -0.508 0.000 0.899 79 L HN 0.168 nan 8.230 nan 0.000 0.433 80 R N -1.009 119.248 120.500 -0.406 0.000 2.073 80 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 80 R C 2.331 178.756 176.300 0.209 0.000 1.134 80 R CA 1.642 57.774 56.100 0.054 0.000 0.952 80 R CB -0.578 29.714 30.300 -0.013 0.000 0.850 80 R HN 0.223 nan 8.270 nan 0.000 0.433 81 Y N 0.322 120.705 120.300 0.139 0.000 2.128 81 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 81 Y C 2.664 178.660 175.900 0.160 0.000 1.154 81 Y CA 1.439 59.613 58.100 0.124 0.000 1.149 81 Y CB -1.115 37.386 38.460 0.068 0.000 0.976 81 Y HN 0.188 nan 8.280 nan 0.000 0.505 82 G N -0.795 108.187 108.800 0.303 0.000 2.422 82 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 82 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 82 G C 1.694 176.793 174.900 0.332 0.000 1.146 82 G CA 1.234 46.490 45.100 0.259 0.000 0.769 82 G HN 0.329 nan 8.290 nan 0.000 0.547 83 M N 0.270 120.126 119.600 0.427 0.000 2.156 83 M HA 0.242 4.722 4.480 -0.000 0.000 0.264 83 M C 2.327 178.931 176.300 0.507 0.000 1.067 83 M CA 0.988 56.614 55.300 0.543 0.000 1.131 83 M CB -0.314 32.736 32.600 0.750 0.000 1.368 83 M HN 0.210 nan 8.290 nan 0.000 0.416 84 I N -0.349 120.468 120.570 0.412 0.000 2.163 84 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 84 I C 2.068 178.293 176.117 0.180 0.000 1.085 84 I CA 1.387 62.814 61.300 0.212 0.000 1.347 84 I CB -0.518 37.548 38.000 0.111 0.000 1.044 84 I HN 0.307 nan 8.210 nan 0.000 0.408 85 L N -0.639 120.714 121.223 0.216 0.000 2.046 85 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 85 L C 2.563 179.537 176.870 0.173 0.000 1.077 85 L CA 1.257 56.197 54.840 0.167 0.000 0.747 85 L CB -0.721 41.440 42.059 0.170 0.000 0.896 85 L HN 0.198 nan 8.230 nan 0.000 0.432 86 F N 0.985 121.002 119.950 0.111 0.000 2.095 86 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 86 F C 2.289 178.120 175.800 0.051 0.000 1.104 86 F CA 1.443 59.500 58.000 0.096 0.000 1.232 86 F CB -0.257 38.822 39.000 0.132 0.000 0.987 86 F HN -0.117 nan 8.300 nan 0.000 0.475 87 I N 0.000 120.545 120.570 -0.042 0.000 2.226 87 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 87 I C 2.442 178.357 176.117 -0.336 0.000 1.100 87 I CA 1.425 62.527 61.300 -0.330 0.000 1.374 87 I CB -0.503 37.421 38.000 -0.128 0.000 1.057 87 I HN 0.148 nan 8.210 nan 0.000 0.413 88 I N 0.696 121.189 120.570 -0.129 0.000 2.151 88 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 88 I C 2.817 178.890 176.117 -0.073 0.000 1.080 88 I CA 2.049 63.306 61.300 -0.073 0.000 1.339 88 I CB -0.560 37.432 38.000 -0.013 0.000 1.039 88 I HN 0.362 nan 8.210 nan 0.000 0.409 89 S N 0.353 115.997 115.700 -0.095 0.000 2.399 89 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 89 S C 1.788 176.343 174.600 -0.075 0.000 1.022 89 S CA 0.963 59.123 58.200 -0.067 0.000 0.983 89 S CB -0.404 62.757 63.200 -0.065 0.000 0.803 89 S HN 0.434 nan 8.310 nan 0.000 0.480 90 E N 0.964 121.025 120.200 -0.232 0.000 2.153 90 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 90 E C 2.264 179.043 176.600 0.298 0.000 0.988 90 E CA 1.141 57.509 56.400 -0.052 0.000 0.811 90 E CB -0.399 29.092 29.700 -0.348 0.000 0.746 90 E HN 0.505 nan 8.360 nan 0.000 0.466 91 V N 1.751 121.757 119.914 0.154 0.000 2.379 91 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 91 V C 2.422 178.654 176.094 0.229 0.000 1.044 91 V CA 0.999 63.471 62.300 0.287 0.000 1.036 91 V CB -0.351 31.537 31.823 0.107 0.000 0.664 91 V HN 0.255 nan 8.190 nan 0.000 0.453 92 L N -1.042 120.271 121.223 0.150 0.000 2.083 92 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 92 L C 2.380 179.368 176.870 0.196 0.000 1.083 92 L CA 2.105 57.028 54.840 0.139 0.000 0.752 92 L CB -1.055 41.060 42.059 0.094 0.000 0.899 92 L HN 0.392 nan 8.230 nan 0.000 0.433 93 F N 0.590 120.567 119.950 0.044 0.000 2.102 93 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 93 F C 2.361 178.173 175.800 0.020 0.000 1.105 93 F CA 1.432 59.408 58.000 -0.040 0.000 1.239 93 F CB -0.604 38.326 39.000 -0.117 0.000 0.991 93 F HN -0.094 nan 8.300 nan 0.000 0.474 94 F N 0.242 120.321 119.950 0.214 0.000 2.171 94 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 94 F C 2.547 178.566 175.800 0.366 0.000 1.090 94 F CA 1.902 60.068 58.000 0.277 0.000 1.293 94 F CB -1.242 37.951 39.000 0.322 0.000 1.013 94 F HN -0.138 nan 8.300 nan 0.000 0.486 95 T N -0.495 114.277 114.554 0.363 0.000 2.721 95 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 95 T C 2.303 177.178 174.700 0.291 0.000 1.038 95 T CA 1.482 63.749 62.100 0.277 0.000 1.145 95 T CB -1.026 67.925 68.868 0.139 0.000 0.858 95 T HN 0.489 nan 8.240 nan 0.000 0.459 96 G N 0.119 108.956 108.800 0.062 0.000 2.440 96 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 96 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 96 G C 1.210 175.994 174.900 -0.194 0.000 1.154 96 G CA 0.497 45.499 45.100 -0.163 0.000 0.767 96 G HN 0.481 nan 8.290 nan 0.000 0.552 97 F N -0.257 119.685 119.950 -0.014 0.000 2.234 97 F HA 0.249 4.776 4.527 -0.000 0.000 0.296 97 F C 2.309 178.151 175.800 0.070 0.000 1.089 97 F CA 0.259 58.233 58.000 -0.043 0.000 1.343 97 F CB -0.481 38.405 39.000 -0.190 0.000 1.040 97 F HN 0.054 nan 8.300 nan 0.000 0.498 98 F N -1.294 118.847 119.950 0.318 0.000 2.171 98 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 98 F C 2.296 178.353 175.800 0.430 0.000 1.090 98 F CA 1.125 59.318 58.000 0.321 0.000 1.293 98 F CB -0.709 38.465 39.000 0.291 0.000 1.013 98 F HN 0.086 nan 8.300 nan 0.000 0.486 99 W N 1.353 122.843 121.300 0.316 0.000 2.355 99 W HA -0.156 4.504 4.660 -0.000 0.000 0.309 99 W C 2.378 178.994 176.519 0.162 0.000 1.206 99 W CA 1.776 59.244 57.345 0.205 0.000 1.284 99 W CB -1.036 28.466 29.460 0.071 0.000 1.145 99 W HN -0.002 nan 8.180 nan 0.000 0.502 100 A N 0.176 123.189 122.820 0.321 0.000 1.883 100 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 100 A C 2.047 179.748 177.584 0.195 0.000 1.186 100 A CA 1.805 53.937 52.037 0.159 0.000 0.624 100 A CB -1.634 17.399 19.000 0.055 0.000 0.822 100 A HN 0.335 nan 8.150 nan 0.000 0.444 101 F N -0.636 119.342 119.950 0.047 0.000 2.069 101 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 101 F C 2.146 177.855 175.800 -0.151 0.000 1.113 101 F CA 1.860 59.785 58.000 -0.125 0.000 1.214 101 F CB -0.637 38.183 39.000 -0.301 0.000 0.978 101 F HN 0.325 nan 8.300 nan 0.000 0.474 102 Y N -1.153 119.116 120.300 -0.052 0.000 2.293 102 Y HA -0.216 4.334 4.550 -0.000 0.000 0.291 102 Y C 2.653 178.444 175.900 -0.182 0.000 1.137 102 Y CA 1.506 59.470 58.100 -0.227 0.000 1.202 102 Y CB -0.667 37.760 38.460 -0.054 0.000 0.990 102 Y HN 0.268 nan 8.280 nan 0.000 0.537 103 H N -0.635 118.486 119.070 0.086 0.000 2.293 103 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 103 H C 2.265 177.535 175.328 -0.096 0.000 1.082 103 H CA 2.221 58.308 56.048 0.064 0.000 1.308 103 H CB -0.101 29.753 29.762 0.155 0.000 1.375 103 H HN 0.069 nan 8.280 nan 0.000 0.495 104 S N -0.729 114.912 115.700 -0.100 0.000 2.387 104 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 104 S C 2.250 176.524 174.600 -0.543 0.000 1.026 104 S CA 1.008 59.090 58.200 -0.196 0.000 0.972 104 S CB -0.193 62.953 63.200 -0.089 0.000 0.814 104 S HN 0.697 nan 8.310 nan 0.000 0.477 105 S N 1.251 116.317 115.700 -1.057 0.000 2.470 105 S HA 0.216 4.686 4.470 -0.000 0.000 0.225 105 S C 1.589 175.802 174.600 -0.646 0.000 1.006 105 S CA 0.215 57.447 58.200 -1.614 0.000 0.934 105 S CB -0.399 61.314 63.200 -2.478 0.000 0.778 105 S HN 0.386 nan 8.310 nan 0.000 0.517 106 L N 0.667 121.694 121.223 -0.325 0.000 2.446 106 L HA 0.371 4.711 4.340 -0.000 0.000 0.219 106 L C 1.153 177.957 176.870 -0.110 0.000 1.116 106 L CA 0.572 55.353 54.840 -0.098 0.000 0.844 106 L CB -0.088 41.946 42.059 -0.042 0.000 0.970 106 L HN 0.450 nan 8.230 nan 0.000 0.457 107 A N 0.498 123.221 122.820 -0.161 0.000 3.266 107 A HA 0.509 4.829 4.320 -0.000 0.000 0.310 107 A C -2.575 174.969 177.584 -0.066 0.000 1.066 107 A CA -0.915 51.054 52.037 -0.113 0.000 0.839 107 A CB -0.162 18.738 19.000 -0.167 0.000 1.192 107 A HN -0.130 nan 8.150 nan 0.000 0.496 108 P HA 0.303 nan 4.420 nan 0.000 0.276 108 P C 0.626 177.960 177.300 0.058 0.000 1.230 108 P CA 0.289 63.445 63.100 0.094 0.000 0.776 108 P CB 0.994 32.811 31.700 0.195 0.000 0.888 109 T N 0.407 115.001 114.554 0.067 0.000 2.828 109 T HA 0.239 4.588 4.350 -0.000 0.000 0.290 109 T C -1.739 172.981 174.700 0.034 0.000 1.019 109 T CA -1.694 60.431 62.100 0.043 0.000 1.031 109 T CB 0.101 68.999 68.868 0.050 0.000 1.001 109 T HN 0.106 nan 8.240 nan 0.000 0.531 110 P HA -0.122 nan 4.420 nan 0.000 0.217 110 P C 1.253 178.557 177.300 0.007 0.000 1.151 110 P CA 1.218 64.324 63.100 0.010 0.000 0.849 110 P CB -0.001 31.703 31.700 0.007 0.000 0.787 111 E N -1.023 119.185 120.200 0.014 0.000 2.209 111 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 111 E C 1.535 178.134 176.600 -0.002 0.000 0.993 111 E CA 0.885 57.290 56.400 0.008 0.000 0.819 111 E CB -0.636 29.075 29.700 0.018 0.000 0.745 111 E HN 0.282 nan 8.360 nan 0.000 0.477 112 L N -1.611 119.615 121.223 0.005 0.000 2.592 112 L HA 0.264 4.604 4.340 -0.000 0.000 0.227 112 L C 1.242 178.085 176.870 -0.045 0.000 1.127 112 L CA 0.299 55.126 54.840 -0.022 0.000 0.884 112 L CB 0.261 42.329 42.059 0.015 0.000 1.065 112 L HN 0.305 nan 8.230 nan 0.000 0.457 113 G N -0.376 108.409 108.800 -0.026 0.000 2.144 113 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 113 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 113 G C 0.870 175.761 174.900 -0.015 0.000 0.988 113 G CA -0.033 45.049 45.100 -0.031 0.000 0.659 113 G HN 0.563 nan 8.290 nan 0.000 0.522 114 G N -1.249 107.555 108.800 0.006 0.000 2.341 114 G HA2 0.030 3.990 3.960 -0.000 0.000 0.292 114 G HA3 0.030 3.990 3.960 -0.000 0.000 0.292 114 G C 1.002 175.916 174.900 0.024 0.000 1.021 114 G CA 1.412 46.523 45.100 0.019 0.000 0.905 114 G HN 2.437 nan 8.290 nan 0.000 0.508 115 C N -3.239 116.081 119.300 0.033 0.000 3.241 115 C HA 0.892 5.352 4.460 -0.000 0.000 0.312 115 C C -0.300 174.755 174.990 0.109 0.000 1.350 115 C CA -1.889 57.153 59.018 0.040 0.000 1.415 115 C CB 1.976 29.704 27.740 -0.019 0.000 1.770 115 C HN 0.708 nan 8.230 nan 0.000 0.466 116 W N 2.573 123.800 121.300 -0.122 0.000 2.785 116 W HA 0.556 5.216 4.660 -0.000 0.000 0.333 116 W C -2.385 174.031 176.519 -0.172 0.000 1.062 116 W CA -1.582 55.679 57.345 -0.141 0.000 1.233 116 W CB 1.965 31.328 29.460 -0.161 0.000 1.413 116 W HN 0.787 nan 8.180 nan 0.000 0.489 117 P HA 0.172 nan 4.420 nan 0.000 0.271 117 P C -2.531 174.344 177.300 -0.708 0.000 1.233 117 P CA -0.784 61.684 63.100 -1.053 0.000 0.789 117 P CB -0.308 30.808 31.700 -0.974 0.000 0.951 118 P HA 0.029 nan 4.420 nan 0.000 0.269 118 P C -0.105 176.944 177.300 -0.418 0.000 1.217 118 P CA 0.272 63.094 63.100 -0.463 0.000 0.783 118 P CB -0.072 31.369 31.700 -0.431 0.000 0.898 119 T N 1.646 116.037 114.554 -0.272 0.000 2.908 119 T HA 0.315 4.665 4.350 -0.000 0.000 0.301 119 T C 1.353 175.878 174.700 -0.291 0.000 1.019 119 T CA 1.626 63.580 62.100 -0.244 0.000 1.152 119 T CB -0.550 68.229 68.868 -0.149 0.000 0.966 119 T HN 0.820 nan 8.240 nan 0.000 0.540 120 G N 2.873 111.461 108.800 -0.353 0.000 2.157 120 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.248 120 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.248 120 G C 0.070 174.630 174.900 -0.567 0.000 0.979 120 G CA -0.537 44.339 45.100 -0.373 0.000 0.650 120 G HN 0.626 nan 8.290 nan 0.000 0.529 121 I N 1.836 121.960 120.570 -0.743 0.000 2.378 121 I HA 0.376 4.546 4.170 -0.000 0.000 0.291 121 I C -0.365 175.188 176.117 -0.940 0.000 0.992 121 I CA -0.741 60.065 61.300 -0.824 0.000 1.154 121 I CB 1.353 38.728 38.000 -1.042 0.000 1.315 121 I HN 0.073 nan 8.210 nan 0.000 0.448 122 H N 6.314 125.188 119.070 -0.326 0.000 2.691 122 H HA 0.358 4.914 4.556 -0.000 0.000 0.281 122 H C -2.232 172.983 175.328 -0.189 0.000 1.121 122 H CA -1.863 54.051 56.048 -0.223 0.000 1.254 122 H CB 0.760 30.463 29.762 -0.098 0.000 1.390 122 H HN 0.238 nan 8.280 nan 0.000 0.491 123 P HA 0.005 nan 4.420 nan 0.000 0.269 123 P C 0.544 177.903 177.300 0.099 0.000 1.215 123 P CA -0.309 62.702 63.100 -0.148 0.000 0.780 123 P CB 1.026 32.647 31.700 -0.133 0.000 0.898 124 L N 1.503 122.859 121.223 0.220 0.000 2.473 124 L HA 0.123 4.463 4.340 -0.000 0.000 0.268 124 L C 1.119 178.117 176.870 0.214 0.000 1.215 124 L CA -0.151 54.840 54.840 0.252 0.000 0.823 124 L CB -0.130 42.148 42.059 0.366 0.000 1.099 124 L HN 0.403 nan 8.230 nan 0.000 0.483 125 N N 2.316 121.125 118.700 0.180 0.000 2.408 125 N HA 0.152 4.892 4.740 -0.000 0.000 0.257 125 N C -1.725 173.888 175.510 0.172 0.000 1.064 125 N CA -2.045 51.090 53.050 0.142 0.000 0.952 125 N CB 1.283 39.828 38.487 0.096 0.000 1.093 125 N HN 0.273 nan 8.380 nan 0.000 0.490 126 P HA -0.098 nan 4.420 nan 0.000 0.225 126 P C 0.941 178.323 177.300 0.137 0.000 1.148 126 P CA 0.598 63.780 63.100 0.137 0.000 0.779 126 P CB 0.473 32.130 31.700 -0.072 0.000 0.780 127 L N -0.720 120.537 121.223 0.058 0.000 2.591 127 L HA 0.183 4.523 4.340 -0.000 0.000 0.228 127 L C 1.640 178.537 176.870 0.045 0.000 1.133 127 L CA 0.811 55.667 54.840 0.027 0.000 0.880 127 L CB -1.194 40.861 42.059 -0.008 0.000 1.033 127 L HN 0.070 nan 8.230 nan 0.000 0.450 128 E N -0.910 119.336 120.200 0.077 0.000 3.700 128 E HA 0.096 4.446 4.350 -0.000 0.000 0.357 128 E C 1.658 178.290 176.600 0.052 0.000 0.577 128 E CA -0.142 56.295 56.400 0.062 0.000 1.888 128 E CB 0.386 30.130 29.700 0.073 0.000 2.230 128 E HN -0.141 nan 8.360 nan 0.000 0.479 129 V N 2.024 121.974 119.914 0.061 0.000 2.490 129 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 129 V C -1.252 174.843 176.094 0.002 0.000 1.061 129 V CA 1.751 64.056 62.300 0.009 0.000 1.064 129 V CB -1.345 30.479 31.823 0.002 0.000 0.670 129 V HN 0.325 nan 8.190 nan 0.000 0.461 130 P HA -0.185 nan 4.420 nan 0.000 0.216 130 P C 1.922 179.263 177.300 0.068 0.000 1.153 130 P CA 1.292 64.471 63.100 0.132 0.000 0.858 130 P CB -0.034 31.775 31.700 0.181 0.000 0.789 131 L N -1.152 120.093 121.223 0.037 0.000 2.056 131 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 131 L C 2.120 178.911 176.870 -0.132 0.000 1.078 131 L CA 1.599 56.364 54.840 -0.125 0.000 0.749 131 L CB -1.445 40.589 42.059 -0.042 0.000 0.901 131 L HN -0.124 nan 8.230 nan 0.000 0.433 132 L N 0.042 121.208 121.223 -0.095 0.000 1.970 132 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 132 L C 2.289 179.050 176.870 -0.182 0.000 1.071 132 L CA 1.854 56.621 54.840 -0.121 0.000 0.751 132 L CB -1.242 40.737 42.059 -0.133 0.000 0.889 132 L HN 0.357 nan 8.230 nan 0.000 0.432 133 N N -0.832 117.724 118.700 -0.240 0.000 2.132 133 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 133 N C 1.694 177.060 175.510 -0.241 0.000 1.015 133 N CA 1.946 54.797 53.050 -0.332 0.000 0.864 133 N CB -0.453 37.700 38.487 -0.556 0.000 1.006 133 N HN 0.492 nan 8.380 nan 0.000 0.430 134 T N 0.258 114.745 114.554 -0.112 0.000 2.737 134 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 134 T C 2.184 176.842 174.700 -0.069 0.000 1.038 134 T CA 1.608 63.695 62.100 -0.021 0.000 1.144 134 T CB -0.332 68.387 68.868 -0.248 0.000 0.866 134 T HN 0.483 nan 8.240 nan 0.000 0.434 135 S N 1.260 116.909 115.700 -0.084 0.000 2.399 135 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 135 S C 2.145 176.743 174.600 -0.003 0.000 1.022 135 S CA 0.916 59.094 58.200 -0.036 0.000 0.983 135 S CB -0.893 62.289 63.200 -0.029 0.000 0.803 135 S HN 0.275 nan 8.310 nan 0.000 0.480 136 V N 1.999 121.899 119.914 -0.023 0.000 2.307 136 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 136 V C 2.622 178.740 176.094 0.041 0.000 1.045 136 V CA 1.758 64.076 62.300 0.031 0.000 1.024 136 V CB -0.735 31.076 31.823 -0.019 0.000 0.651 136 V HN 0.480 nan 8.190 nan 0.000 0.449 137 L N -0.887 120.306 121.223 -0.051 0.000 2.056 137 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 137 L C 2.428 179.301 176.870 0.005 0.000 1.078 137 L CA 1.513 56.291 54.840 -0.104 0.000 0.749 137 L CB -0.503 41.355 42.059 -0.334 0.000 0.901 137 L HN 0.313 nan 8.230 nan 0.000 0.433 138 L N -0.346 120.888 121.223 0.019 0.000 2.083 138 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 138 L C 2.852 179.782 176.870 0.100 0.000 1.083 138 L CA 1.177 56.052 54.840 0.059 0.000 0.752 138 L CB -0.618 41.462 42.059 0.036 0.000 0.899 138 L HN 0.244 nan 8.230 nan 0.000 0.433 139 A N -0.067 122.810 122.820 0.095 0.000 1.902 139 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 139 A C 2.511 180.196 177.584 0.168 0.000 1.181 139 A CA 1.920 54.028 52.037 0.119 0.000 0.623 139 A CB -0.756 18.309 19.000 0.107 0.000 0.818 139 A HN 0.513 nan 8.150 nan 0.000 0.443 140 S N -0.379 115.441 115.700 0.200 0.000 2.442 140 S HA 0.030 4.500 4.470 -0.000 0.000 0.236 140 S C 1.916 176.712 174.600 0.326 0.000 1.007 140 S CA 1.343 59.705 58.200 0.270 0.000 0.965 140 S CB -0.877 62.578 63.200 0.425 0.000 0.773 140 S HN 0.656 nan 8.310 nan 0.000 0.504 141 G N 1.202 110.192 108.800 0.318 0.000 2.403 141 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.216 141 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.216 141 G C 1.390 176.500 174.900 0.349 0.000 1.154 141 G CA 0.855 46.188 45.100 0.388 0.000 0.784 141 G HN 0.482 nan 8.290 nan 0.000 0.538 142 V N 1.921 121.984 119.914 0.249 0.000 2.270 142 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 142 V C 3.258 179.514 176.094 0.269 0.000 1.043 142 V CA 2.356 64.787 62.300 0.218 0.000 1.014 142 V CB -0.584 31.329 31.823 0.150 0.000 0.645 142 V HN 0.591 nan 8.190 nan 0.000 0.447 143 S N -0.299 115.562 115.700 0.268 0.000 2.423 143 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 143 S C 2.021 176.766 174.600 0.241 0.000 1.014 143 S CA 1.470 59.868 58.200 0.329 0.000 0.965 143 S CB -0.568 62.793 63.200 0.268 0.000 0.785 143 S HN 0.528 nan 8.310 nan 0.000 0.495 144 I N 1.629 122.311 120.570 0.186 0.000 2.617 144 I HA -0.125 4.045 4.170 -0.000 0.000 0.256 144 I C 2.043 178.341 176.117 0.301 0.000 1.167 144 I CA 1.145 62.532 61.300 0.146 0.000 1.469 144 I CB -0.393 37.589 38.000 -0.029 0.000 1.098 144 I HN 0.325 nan 8.210 nan 0.000 0.436 145 T N 0.217 114.989 114.554 0.364 0.000 2.746 145 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 145 T C 1.321 176.314 174.700 0.488 0.000 1.039 145 T CA 1.638 64.010 62.100 0.454 0.000 1.142 145 T CB -0.468 68.616 68.868 0.360 0.000 0.866 145 T HN 0.615 nan 8.240 nan 0.000 0.444 146 W N 2.654 124.061 121.300 0.178 0.000 2.355 146 W HA -0.004 4.656 4.660 -0.000 0.000 0.309 146 W C 2.514 179.119 176.519 0.144 0.000 1.206 146 W CA 0.683 58.095 57.345 0.111 0.000 1.284 146 W CB -1.114 28.380 29.460 0.056 0.000 1.145 146 W HN 0.250 nan 8.180 nan 0.000 0.502 147 A N -0.321 122.509 122.820 0.016 0.000 1.908 147 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 147 A C 2.198 179.734 177.584 -0.079 0.000 1.181 147 A CA 2.048 53.984 52.037 -0.170 0.000 0.627 147 A CB -1.617 17.343 19.000 -0.068 0.000 0.818 147 A HN 0.674 nan 8.150 nan 0.000 0.445 148 H N -1.528 117.599 119.070 0.095 0.000 2.293 148 H HA -0.181 4.375 4.556 -0.000 0.000 0.300 148 H C 2.109 177.386 175.328 -0.086 0.000 1.082 148 H CA 1.677 57.724 56.048 -0.002 0.000 1.308 148 H CB -0.194 29.764 29.762 0.327 0.000 1.375 148 H HN 0.695 nan 8.280 nan 0.000 0.495 149 H N -0.367 118.693 119.070 -0.017 0.000 2.352 149 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 149 H C 2.584 177.886 175.328 -0.044 0.000 1.097 149 H CA 1.318 57.334 56.048 -0.054 0.000 1.311 149 H CB 0.084 29.887 29.762 0.067 0.000 1.377 149 H HN 0.336 nan 8.280 nan 0.000 0.504 150 S N 0.830 116.589 115.700 0.099 0.000 2.368 150 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 150 S C 2.230 176.767 174.600 -0.106 0.000 1.030 150 S CA 0.852 59.068 58.200 0.026 0.000 0.999 150 S CB -0.338 62.842 63.200 -0.033 0.000 0.844 150 S HN 0.161 nan 8.310 nan 0.000 0.459 151 L N 1.379 122.443 121.223 -0.266 0.000 2.083 151 L HA 0.079 4.419 4.340 -0.000 0.000 0.209 151 L C 2.031 178.753 176.870 -0.247 0.000 1.083 151 L CA 1.710 56.331 54.840 -0.365 0.000 0.752 151 L CB -0.568 41.044 42.059 -0.746 0.000 0.899 151 L HN 0.305 nan 8.230 nan 0.000 0.433 152 M N -1.189 118.265 119.600 -0.243 0.000 2.288 152 M HA -0.104 4.376 4.480 -0.000 0.000 0.266 152 M C 1.482 177.749 176.300 -0.055 0.000 1.072 152 M CA 1.184 56.402 55.300 -0.137 0.000 1.132 152 M CB -0.135 32.316 32.600 -0.249 0.000 1.386 152 M HN 0.232 nan 8.290 nan 0.000 0.432 153 E N 0.159 120.336 120.200 -0.038 0.000 2.494 153 E HA 0.083 4.433 4.350 -0.000 0.000 0.193 153 E C 0.975 177.586 176.600 0.018 0.000 1.074 153 E CA 0.197 56.604 56.400 0.010 0.000 0.867 153 E CB -0.082 29.645 29.700 0.044 0.000 0.924 153 E HN 0.645 nan 8.360 nan 0.000 0.502 154 G N 2.639 111.439 108.800 -0.000 0.000 2.203 154 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 154 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 154 G C -0.146 174.762 174.900 0.013 0.000 1.012 154 G CA 0.475 45.583 45.100 0.012 0.000 0.749 154 G HN 0.340 nan 8.290 nan 0.000 0.512 155 D N -0.074 120.332 120.400 0.010 0.000 2.441 155 D HA 0.273 4.913 4.640 -0.000 0.000 0.221 155 D C 1.540 177.813 176.300 -0.045 0.000 1.156 155 D CA -0.577 53.441 54.000 0.029 0.000 0.896 155 D CB 0.337 41.215 40.800 0.131 0.000 1.028 155 D HN 0.392 nan 8.370 nan 0.000 0.509 156 R N 4.124 124.578 120.500 -0.078 0.000 2.080 156 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 156 R C 1.863 178.035 176.300 -0.214 0.000 1.137 156 R CA 1.385 57.387 56.100 -0.163 0.000 0.943 156 R CB 0.053 30.255 30.300 -0.164 0.000 0.846 156 R HN 0.313 nan 8.270 nan 0.000 0.431 157 K N -0.534 119.735 120.400 -0.217 0.000 2.026 157 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 157 K C 1.825 178.261 176.600 -0.272 0.000 1.048 157 K CA 2.033 58.152 56.287 -0.280 0.000 0.929 157 K CB -0.181 32.115 32.500 -0.340 0.000 0.713 157 K HN 0.450 nan 8.250 nan 0.000 0.439 158 H N -0.500 118.525 119.070 -0.076 0.000 2.495 158 H HA -0.022 4.534 4.556 -0.000 0.000 0.287 158 H C 1.952 177.055 175.328 -0.374 0.000 1.033 158 H CA 0.994 56.988 56.048 -0.090 0.000 1.307 158 H CB 0.193 30.045 29.762 0.151 0.000 1.401 158 H HN 0.176 nan 8.280 nan 0.000 0.555 159 M N 0.643 120.119 119.600 -0.207 0.000 2.086 159 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 159 M C 1.775 177.891 176.300 -0.308 0.000 1.067 159 M CA 1.606 56.712 55.300 -0.324 0.000 1.116 159 M CB -0.451 31.963 32.600 -0.309 0.000 1.348 159 M HN 0.354 nan 8.290 nan 0.000 0.407 160 L N -0.486 120.586 121.223 -0.253 0.000 2.109 160 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 160 L C 2.622 179.495 176.870 0.005 0.000 1.086 160 L CA 1.183 55.926 54.840 -0.160 0.000 0.760 160 L CB -0.586 41.302 42.059 -0.284 0.000 0.910 160 L HN 0.431 nan 8.230 nan 0.000 0.437 161 Q N -0.148 119.582 119.800 -0.117 0.000 2.050 161 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 161 Q C 2.287 178.168 176.000 -0.198 0.000 0.980 161 Q CA 1.822 57.580 55.803 -0.075 0.000 0.840 161 Q CB -0.073 28.645 28.738 -0.034 0.000 0.898 161 Q HN 0.524 nan 8.270 nan 0.000 0.424 162 A N 0.409 122.822 122.820 -0.679 0.000 1.930 162 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 162 A C 1.926 179.344 177.584 -0.277 0.000 1.175 162 A CA 1.108 52.640 52.037 -0.842 0.000 0.627 162 A CB -0.601 17.464 19.000 -1.557 0.000 0.815 162 A HN 0.465 nan 8.150 nan 0.000 0.443 163 L N -1.559 119.561 121.223 -0.172 0.000 2.093 163 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 163 L C 2.115 178.945 176.870 -0.066 0.000 1.085 163 L CA 1.912 56.725 54.840 -0.045 0.000 0.755 163 L CB -0.841 41.274 42.059 0.092 0.000 0.904 163 L HN 0.430 nan 8.230 nan 0.000 0.435 164 F N 0.227 120.098 119.950 -0.132 0.000 2.046 164 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 164 F C 2.288 177.971 175.800 -0.196 0.000 1.123 164 F CA 2.022 59.865 58.000 -0.261 0.000 1.199 164 F CB -0.411 38.484 39.000 -0.176 0.000 0.972 164 F HN 0.053 nan 8.300 nan 0.000 0.474 165 I N -0.133 120.416 120.570 -0.036 0.000 2.145 165 I HA -0.427 3.743 4.170 -0.000 0.000 0.244 165 I C 2.260 178.284 176.117 -0.155 0.000 1.075 165 I CA 2.042 63.307 61.300 -0.059 0.000 1.332 165 I CB -1.037 37.039 38.000 0.127 0.000 1.033 165 I HN 0.231 nan 8.210 nan 0.000 0.410 166 T N 1.037 115.493 114.554 -0.163 0.000 2.684 166 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 166 T C 1.873 176.369 174.700 -0.341 0.000 1.036 166 T CA 1.529 63.503 62.100 -0.210 0.000 1.148 166 T CB -0.284 68.411 68.868 -0.288 0.000 0.863 166 T HN 0.259 nan 8.240 nan 0.000 0.436 167 I N 0.878 121.182 120.570 -0.442 0.000 2.252 167 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 167 I C 2.707 178.598 176.117 -0.376 0.000 1.102 167 I CA 1.053 62.071 61.300 -0.469 0.000 1.385 167 I CB -0.520 37.169 38.000 -0.518 0.000 1.064 167 I HN 0.227 nan 8.210 nan 0.000 0.414 168 T N 1.224 115.488 114.554 -0.482 0.000 2.746 168 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 168 T C 1.958 176.588 174.700 -0.117 0.000 1.039 168 T CA 1.209 63.074 62.100 -0.393 0.000 1.142 168 T CB -0.303 68.225 68.868 -0.566 0.000 0.866 168 T HN 0.209 nan 8.240 nan 0.000 0.444 169 L N 0.711 121.904 121.223 -0.050 0.000 1.989 169 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 169 L C 3.039 180.028 176.870 0.198 0.000 1.071 169 L CA 1.552 56.470 54.840 0.129 0.000 0.749 169 L CB -1.161 40.976 42.059 0.131 0.000 0.890 169 L HN 0.366 nan 8.230 nan 0.000 0.431 170 G N -0.447 108.448 108.800 0.158 0.000 2.513 170 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 170 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 170 G C 1.566 176.598 174.900 0.219 0.000 1.160 170 G CA 1.198 46.470 45.100 0.286 0.000 0.767 170 G HN 0.227 nan 8.290 nan 0.000 0.571 171 V N -0.329 119.643 119.914 0.097 0.000 2.358 171 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 171 V C 2.288 178.483 176.094 0.168 0.000 1.047 171 V CA 1.534 63.887 62.300 0.089 0.000 1.035 171 V CB -0.671 31.145 31.823 -0.011 0.000 0.658 171 V HN 0.445 nan 8.190 nan 0.000 0.452 172 Y N 0.627 120.932 120.300 0.009 0.000 2.128 172 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 172 Y C 2.335 178.234 175.900 -0.001 0.000 1.154 172 Y CA 1.551 59.649 58.100 -0.004 0.000 1.149 172 Y CB -0.944 37.512 38.460 -0.007 0.000 0.976 172 Y HN 0.327 nan 8.280 nan 0.000 0.505 173 F N 0.450 120.338 119.950 -0.103 0.000 2.091 173 F HA -0.305 4.222 4.527 -0.000 0.000 0.299 173 F C 2.228 177.909 175.800 -0.198 0.000 1.103 173 F CA 2.701 60.546 58.000 -0.259 0.000 1.228 173 F CB -0.677 38.176 39.000 -0.245 0.000 0.984 173 F HN -0.010 nan 8.300 nan 0.000 0.477 174 T N 1.655 116.300 114.554 0.151 0.000 2.708 174 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 174 T C 2.091 176.737 174.700 -0.090 0.000 1.037 174 T CA 1.755 63.900 62.100 0.075 0.000 1.146 174 T CB -0.530 68.425 68.868 0.145 0.000 0.865 174 T HN 0.257 nan 8.240 nan 0.000 0.435 175 L N 0.326 121.526 121.223 -0.038 0.000 2.046 175 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 175 L C 2.525 179.334 176.870 -0.102 0.000 1.077 175 L CA 1.084 55.905 54.840 -0.031 0.000 0.747 175 L CB -0.599 41.495 42.059 0.058 0.000 0.896 175 L HN 0.246 nan 8.230 nan 0.000 0.432 176 L N -0.644 120.451 121.223 -0.214 0.000 2.046 176 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 176 L C 2.678 179.374 176.870 -0.290 0.000 1.077 176 L CA 1.154 55.821 54.840 -0.287 0.000 0.747 176 L CB -0.334 41.419 42.059 -0.511 0.000 0.896 176 L HN 0.297 nan 8.230 nan 0.000 0.432 177 Q N -0.240 119.285 119.800 -0.458 0.000 2.123 177 Q HA -0.103 4.237 4.340 -0.000 0.000 0.199 177 Q C 2.171 177.990 176.000 -0.301 0.000 0.966 177 Q CA 1.678 57.214 55.803 -0.446 0.000 0.845 177 Q CB -0.147 28.173 28.738 -0.697 0.000 0.907 177 Q HN 0.435 nan 8.270 nan 0.000 0.439 178 A N -0.298 122.385 122.820 -0.228 0.000 1.877 178 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 178 A C 2.261 179.884 177.584 0.065 0.000 1.186 178 A CA 2.069 54.049 52.037 -0.096 0.000 0.620 178 A CB -1.316 17.651 19.000 -0.054 0.000 0.822 178 A HN 0.493 nan 8.150 nan 0.000 0.443 179 S N -0.533 115.190 115.700 0.039 0.000 2.353 179 S HA -0.234 4.236 4.470 -0.000 0.000 0.222 179 S C 1.933 176.650 174.600 0.194 0.000 1.035 179 S CA 1.756 60.021 58.200 0.108 0.000 1.025 179 S CB -0.492 62.740 63.200 0.052 0.000 0.902 179 S HN 0.553 nan 8.310 nan 0.000 0.440 180 E N -0.220 120.079 120.200 0.164 0.000 2.085 180 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 180 E C 1.935 178.765 176.600 0.384 0.000 0.994 180 E CA 1.198 57.744 56.400 0.243 0.000 0.801 180 E CB -0.467 29.387 29.700 0.257 0.000 0.743 180 E HN 0.663 nan 8.360 nan 0.000 0.453 181 Y N -0.039 120.396 120.300 0.227 0.000 2.128 181 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 181 Y C 2.282 178.281 175.900 0.164 0.000 1.154 181 Y CA 1.107 59.378 58.100 0.285 0.000 1.149 181 Y CB -1.112 37.510 38.460 0.270 0.000 0.976 181 Y HN 0.203 nan 8.280 nan 0.000 0.505 182 Y N 0.755 121.176 120.300 0.201 0.000 2.200 182 Y HA -0.168 4.382 4.550 -0.000 0.000 0.290 182 Y C 2.173 178.095 175.900 0.038 0.000 1.137 182 Y CA 1.523 59.674 58.100 0.085 0.000 1.163 182 Y CB 0.065 38.568 38.460 0.071 0.000 0.988 182 Y HN -0.022 nan 8.280 nan 0.000 0.518 183 E N 0.879 121.113 120.200 0.058 0.000 2.274 183 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 183 E C 0.738 177.269 176.600 -0.115 0.000 0.996 183 E CA 0.680 57.057 56.400 -0.039 0.000 0.840 183 E CB -0.578 29.161 29.700 0.065 0.000 0.772 183 E HN 0.396 nan 8.360 nan 0.000 0.491 184 A N 3.212 125.944 122.820 -0.146 0.000 2.524 184 A HA 0.101 4.421 4.320 -0.000 0.000 0.250 184 A C -1.120 176.244 177.584 -0.367 0.000 1.078 184 A CA -0.785 51.033 52.037 -0.365 0.000 0.761 184 A CB 0.146 18.769 19.000 -0.628 0.000 1.012 184 A HN -0.044 nan 8.150 nan 0.000 0.500 185 P HA 0.013 nan 4.420 nan 0.000 0.233 185 P C -0.011 177.266 177.300 -0.039 0.000 1.167 185 P CA 0.679 63.722 63.100 -0.096 0.000 0.770 185 P CB -0.190 31.535 31.700 0.042 0.000 0.837 186 F N 0.032 119.977 119.950 -0.008 0.000 2.483 186 F HA 0.735 5.262 4.527 -0.000 0.000 0.329 186 F C 0.487 176.376 175.800 0.148 0.000 1.064 186 F CA -1.034 56.982 58.000 0.027 0.000 0.986 186 F CB 0.473 39.461 39.000 -0.020 0.000 1.218 186 F HN -0.260 nan 8.300 nan 0.000 0.484 187 T N -0.897 113.819 114.554 0.269 0.000 2.883 187 T HA 0.403 4.753 4.350 -0.000 0.000 0.284 187 T C 0.601 175.426 174.700 0.208 0.000 1.041 187 T CA -0.652 61.464 62.100 0.026 0.000 1.007 187 T CB 1.451 70.257 68.868 -0.104 0.000 1.220 187 T HN 0.901 nan 8.240 nan 0.000 0.552 188 I N 1.076 121.594 120.570 -0.087 0.000 2.493 188 I HA -0.105 4.065 4.170 -0.000 0.000 0.254 188 I C 2.281 178.480 176.117 0.137 0.000 1.160 188 I CA 1.676 63.059 61.300 0.138 0.000 1.445 188 I CB -0.069 37.920 38.000 -0.018 0.000 1.086 188 I HN 0.838 nan 8.210 nan 0.000 0.433 189 S N -1.082 114.653 115.700 0.059 0.000 2.603 189 S HA -0.002 4.468 4.470 -0.000 0.000 0.220 189 S C 0.683 175.326 174.600 0.071 0.000 0.967 189 S CA -0.049 58.179 58.200 0.047 0.000 0.920 189 S CB -0.402 62.799 63.200 0.003 0.000 0.773 189 S HN 0.308 nan 8.310 nan 0.000 0.529 190 D N 2.970 123.446 120.400 0.127 0.000 2.934 190 D HA 0.444 5.084 4.640 -0.000 0.000 0.237 190 D C 1.282 177.649 176.300 0.112 0.000 1.158 190 D CA 0.840 54.908 54.000 0.114 0.000 0.971 190 D CB -0.218 40.674 40.800 0.153 0.000 1.123 190 D HN 0.570 nan 8.370 nan 0.000 0.467 191 G N -0.251 108.604 108.800 0.092 0.000 2.645 191 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.246 191 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.246 191 G C 1.026 176.017 174.900 0.153 0.000 1.322 191 G CA -0.233 44.924 45.100 0.095 0.000 0.898 191 G HN 0.318 nan 8.290 nan 0.000 0.573 192 V N 0.023 120.044 119.914 0.179 0.000 2.759 192 V HA -0.036 4.084 4.120 -0.000 0.000 0.256 192 V C 2.164 178.454 176.094 0.328 0.000 1.080 192 V CA 2.942 65.392 62.300 0.251 0.000 1.101 192 V CB -0.829 31.163 31.823 0.283 0.000 0.698 192 V HN 0.701 nan 8.190 nan 0.000 0.477 193 Y N 1.216 121.596 120.300 0.133 0.000 2.109 193 Y HA -0.030 4.520 4.550 -0.000 0.000 0.285 193 Y C 2.335 178.286 175.900 0.085 0.000 1.131 193 Y CA 2.112 60.221 58.100 0.015 0.000 1.121 193 Y CB -0.834 37.336 38.460 -0.483 0.000 0.987 193 Y HN 0.239 nan 8.280 nan 0.000 0.495 194 G N -0.972 107.986 108.800 0.263 0.000 2.442 194 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 194 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 194 G C 1.786 176.920 174.900 0.390 0.000 1.141 194 G CA 1.137 46.490 45.100 0.421 0.000 0.763 194 G HN 0.454 nan 8.290 nan 0.000 0.554 195 S N 0.542 116.404 115.700 0.270 0.000 2.343 195 S HA -0.171 4.299 4.470 -0.000 0.000 0.219 195 S C 2.774 177.506 174.600 0.220 0.000 1.033 195 S CA 2.202 60.546 58.200 0.240 0.000 1.014 195 S CB -0.817 62.498 63.200 0.192 0.000 0.915 195 S HN 0.716 nan 8.310 nan 0.000 0.435 196 T N 0.171 114.843 114.554 0.198 0.000 2.788 196 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 196 T C 1.585 176.294 174.700 0.015 0.000 1.044 196 T CA 1.132 63.330 62.100 0.164 0.000 1.139 196 T CB -0.720 68.311 68.868 0.271 0.000 0.867 196 T HN 0.291 nan 8.240 nan 0.000 0.454 197 F N 1.237 121.052 119.950 -0.226 0.000 2.075 197 F HA 0.083 4.610 4.527 -0.000 0.000 0.297 197 F C 1.859 177.445 175.800 -0.356 0.000 1.113 197 F CA 1.202 58.931 58.000 -0.452 0.000 1.218 197 F CB -0.370 38.203 39.000 -0.711 0.000 0.984 197 F HN 0.123 nan 8.300 nan 0.000 0.472 198 F N -0.722 119.335 119.950 0.177 0.000 2.206 198 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 198 F C 2.203 178.002 175.800 -0.001 0.000 1.090 198 F CA 1.001 59.032 58.000 0.050 0.000 1.323 198 F CB -0.707 38.317 39.000 0.041 0.000 1.028 198 F HN -0.218 nan 8.300 nan 0.000 0.492 199 V N -0.177 119.828 119.914 0.151 0.000 2.323 199 V HA -0.249 3.871 4.120 -0.000 0.000 0.244 199 V C 2.525 178.566 176.094 -0.089 0.000 1.041 199 V CA 1.694 64.019 62.300 0.043 0.000 1.025 199 V CB -1.234 30.658 31.823 0.115 0.000 0.656 199 V HN 0.328 nan 8.190 nan 0.000 0.451 200 A N 1.071 123.795 122.820 -0.159 0.000 1.858 200 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 200 A C 2.507 180.110 177.584 0.032 0.000 1.190 200 A CA 2.772 54.699 52.037 -0.183 0.000 0.617 200 A CB -1.190 17.616 19.000 -0.322 0.000 0.827 200 A HN 0.620 nan 8.150 nan 0.000 0.443 201 T N -2.920 111.591 114.554 -0.072 0.000 2.915 201 T HA 0.091 4.441 4.350 -0.000 0.000 0.269 201 T C 1.775 176.700 174.700 0.376 0.000 1.071 201 T CA 1.516 63.707 62.100 0.151 0.000 1.132 201 T CB -0.566 68.293 68.868 -0.015 0.000 0.878 201 T HN 0.414 nan 8.240 nan 0.000 0.479 202 G N 0.025 109.016 108.800 0.318 0.000 2.408 202 G HA2 0.054 4.014 3.960 -0.000 0.000 0.215 202 G HA3 0.054 4.014 3.960 -0.000 0.000 0.215 202 G C 1.149 176.176 174.900 0.213 0.000 1.156 202 G CA 0.069 45.368 45.100 0.333 0.000 0.793 202 G HN 0.459 nan 8.290 nan 0.000 0.535 203 F N 0.479 120.557 119.950 0.213 0.000 2.186 203 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 203 F C 2.433 178.547 175.800 0.523 0.000 1.090 203 F CA 1.202 59.372 58.000 0.283 0.000 1.307 203 F CB -0.444 38.525 39.000 -0.052 0.000 1.019 203 F HN 0.236 nan 8.300 nan 0.000 0.489 204 H N -0.167 119.258 119.070 0.592 0.000 2.290 204 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 204 H C 2.419 177.934 175.328 0.310 0.000 1.087 204 H CA 1.699 57.947 56.048 0.334 0.000 1.291 204 H CB -0.654 29.219 29.762 0.186 0.000 1.369 204 H HN 0.321 nan 8.280 nan 0.000 0.492 205 G N 1.304 110.295 108.800 0.318 0.000 2.442 205 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 205 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 205 G C 1.854 176.862 174.900 0.180 0.000 1.141 205 G CA 0.818 46.051 45.100 0.223 0.000 0.763 205 G HN 0.405 nan 8.290 nan 0.000 0.554 206 L N 0.238 121.625 121.223 0.274 0.000 2.012 206 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 206 L C 2.606 179.664 176.870 0.314 0.000 1.073 206 L CA 2.096 57.112 54.840 0.293 0.000 0.748 206 L CB -0.765 41.517 42.059 0.372 0.000 0.891 206 L HN 0.305 nan 8.230 nan 0.000 0.431 207 H N -1.659 117.559 119.070 0.246 0.000 2.389 207 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 207 H C 2.237 177.631 175.328 0.111 0.000 1.081 207 H CA 1.566 57.769 56.048 0.258 0.000 1.345 207 H CB -0.499 29.408 29.762 0.241 0.000 1.393 207 H HN 0.192 nan 8.280 nan 0.000 0.520 208 V N 0.564 120.446 119.914 -0.053 0.000 2.392 208 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 208 V C 2.340 178.562 176.094 0.214 0.000 1.059 208 V CA 1.729 63.970 62.300 -0.098 0.000 1.051 208 V CB -0.507 31.112 31.823 -0.340 0.000 0.658 208 V HN 0.381 nan 8.190 nan 0.000 0.455 209 I N -0.546 120.133 120.570 0.183 0.000 2.202 209 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 209 I C 2.302 178.540 176.117 0.202 0.000 1.091 209 I CA 1.719 63.126 61.300 0.179 0.000 1.368 209 I CB -0.288 37.795 38.000 0.139 0.000 1.058 209 I HN 0.223 nan 8.210 nan 0.000 0.410 210 I N 0.766 121.472 120.570 0.226 0.000 2.099 210 I HA -0.259 3.911 4.170 -0.000 0.000 0.239 210 I C 2.739 179.045 176.117 0.315 0.000 1.066 210 I CA 1.835 63.267 61.300 0.219 0.000 1.324 210 I CB -1.092 37.030 38.000 0.203 0.000 1.037 210 I HN 0.279 nan 8.210 nan 0.000 0.401 211 G N -0.125 109.021 108.800 0.577 0.000 2.505 211 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 211 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 211 G C 1.774 176.901 174.900 0.377 0.000 1.145 211 G CA 1.275 46.818 45.100 0.738 0.000 0.761 211 G HN 0.358 nan 8.290 nan 0.000 0.571 212 S N -0.017 115.862 115.700 0.298 0.000 2.348 212 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 212 S C 2.616 177.220 174.600 0.008 0.000 1.033 212 S CA 1.809 60.007 58.200 -0.003 0.000 1.010 212 S CB -0.592 62.653 63.200 0.074 0.000 0.891 212 S HN 0.490 nan 8.310 nan 0.000 0.442 213 T N 2.092 116.704 114.554 0.097 0.000 2.653 213 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 213 T C 1.439 176.227 174.700 0.147 0.000 1.035 213 T CA 1.425 63.588 62.100 0.104 0.000 1.154 213 T CB -0.459 68.471 68.868 0.104 0.000 0.862 213 T HN 0.345 nan 8.240 nan 0.000 0.441 214 F N 1.558 121.464 119.950 -0.073 0.000 2.146 214 F HA 0.082 4.609 4.527 -0.000 0.000 0.298 214 F C 1.968 177.693 175.800 -0.126 0.000 1.096 214 F CA 0.495 58.405 58.000 -0.149 0.000 1.275 214 F CB -0.892 37.973 39.000 -0.224 0.000 1.008 214 F HN 0.110 nan 8.300 nan 0.000 0.480 215 L N -0.495 120.643 121.223 -0.141 0.000 2.083 215 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 215 L C 2.512 179.341 176.870 -0.068 0.000 1.083 215 L CA 1.219 55.897 54.840 -0.269 0.000 0.752 215 L CB -0.614 41.166 42.059 -0.465 0.000 0.899 215 L HN 0.099 nan 8.230 nan 0.000 0.433 216 I N -0.935 119.638 120.570 0.005 0.000 2.179 216 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 216 I C 2.462 178.770 176.117 0.318 0.000 1.088 216 I CA 1.021 62.399 61.300 0.131 0.000 1.357 216 I CB -0.294 37.789 38.000 0.140 0.000 1.051 216 I HN -0.001 nan 8.210 nan 0.000 0.409 217 V N 0.332 120.407 119.914 0.268 0.000 2.282 217 V HA -0.373 3.747 4.120 -0.000 0.000 0.249 217 V C 2.611 178.846 176.094 0.236 0.000 1.057 217 V CA 2.069 64.535 62.300 0.278 0.000 1.032 217 V CB -0.907 31.062 31.823 0.242 0.000 0.645 217 V HN 0.580 nan 8.190 nan 0.000 0.447 218 C N -0.730 118.686 119.300 0.194 0.000 2.413 218 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 218 C C 2.549 177.671 174.990 0.221 0.000 1.248 218 C CA 1.147 60.325 59.018 0.267 0.000 1.742 218 C CB -1.275 26.570 27.740 0.175 0.000 2.017 218 C HN 0.647 nan 8.230 nan 0.000 0.481 219 F N 0.740 120.674 119.950 -0.025 0.000 2.095 219 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 219 F C 1.926 177.532 175.800 -0.323 0.000 1.104 219 F CA 1.794 59.675 58.000 -0.198 0.000 1.232 219 F CB -0.486 38.325 39.000 -0.316 0.000 0.987 219 F HN 0.177 nan 8.300 nan 0.000 0.475 220 F N 0.215 120.187 119.950 0.037 0.000 2.259 220 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 220 F C 2.429 178.030 175.800 -0.331 0.000 1.088 220 F CA 1.076 59.009 58.000 -0.113 0.000 1.358 220 F CB -0.620 38.394 39.000 0.024 0.000 1.040 220 F HN -0.190 nan 8.300 nan 0.000 0.505 221 R N -0.259 120.089 120.500 -0.254 0.000 2.115 221 R HA -0.175 4.165 4.340 -0.000 0.000 0.230 221 R C 2.101 177.941 176.300 -0.767 0.000 1.111 221 R CA 1.264 56.929 56.100 -0.724 0.000 0.976 221 R CB -0.384 29.516 30.300 -0.667 0.000 0.870 221 R HN 0.235 nan 8.270 nan 0.000 0.445 222 Q N 1.217 120.702 119.800 -0.525 0.000 2.083 222 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 222 Q C 1.946 177.594 176.000 -0.588 0.000 0.969 222 Q CA 1.305 56.853 55.803 -0.425 0.000 0.838 222 Q CB -0.239 28.344 28.738 -0.258 0.000 0.900 222 Q HN 0.291 nan 8.270 nan 0.000 0.436 223 L N 0.240 121.079 121.223 -0.640 0.000 2.043 223 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 223 L C 1.582 178.198 176.870 -0.424 0.000 1.075 223 L CA 1.690 56.181 54.840 -0.582 0.000 0.752 223 L CB -0.271 41.513 42.059 -0.457 0.000 0.891 223 L HN 0.255 nan 8.230 nan 0.000 0.432 224 K N -0.562 119.671 120.400 -0.279 0.000 2.504 224 K HA 0.037 4.357 4.320 -0.000 0.000 0.199 224 K C -0.152 176.625 176.600 0.296 0.000 1.028 224 K CA -0.145 56.159 56.287 0.029 0.000 1.164 224 K CB 0.092 32.564 32.500 -0.047 0.000 0.877 224 K HN 0.059 nan 8.250 nan 0.000 0.508 225 F N -0.554 119.348 119.950 -0.079 0.000 3.069 225 F HA -0.334 4.193 4.527 -0.000 0.000 0.285 225 F C 1.088 176.928 175.800 0.067 0.000 0.827 225 F CA 0.662 58.658 58.000 -0.007 0.000 1.108 225 F CB -2.767 36.246 39.000 0.021 0.000 1.252 225 F HN 0.461 nan 8.300 nan 0.000 0.483 226 H N -1.833 117.180 119.070 -0.094 0.000 2.387 226 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 226 H C 0.780 176.026 175.328 -0.137 0.000 1.099 226 H CA 0.808 56.726 56.048 -0.216 0.000 1.315 226 H CB 0.023 29.486 29.762 -0.498 0.000 1.380 226 H HN 0.105 nan 8.280 nan 0.000 0.513 227 F N 1.536 121.571 119.950 0.142 0.000 2.394 227 F HA 0.149 4.676 4.527 -0.000 0.000 0.340 227 F C 1.051 176.920 175.800 0.115 0.000 1.105 227 F CA -0.928 57.139 58.000 0.111 0.000 1.124 227 F CB 1.025 40.041 39.000 0.026 0.000 1.145 227 F HN -0.094 nan 8.300 nan 0.000 0.505 228 T N -1.982 112.792 114.554 0.366 0.000 2.944 228 T HA 0.301 4.651 4.350 -0.000 0.000 0.284 228 T C 1.071 175.946 174.700 0.292 0.000 1.010 228 T CA -0.190 62.064 62.100 0.258 0.000 1.025 228 T CB 1.336 70.324 68.868 0.199 0.000 1.079 228 T HN 0.556 nan 8.240 nan 0.000 0.516 229 S N 0.486 116.300 115.700 0.191 0.000 2.500 229 S HA -0.098 4.372 4.470 -0.000 0.000 0.239 229 S C 1.360 176.109 174.600 0.248 0.000 0.989 229 S CA 0.779 59.077 58.200 0.163 0.000 0.951 229 S CB -0.557 62.693 63.200 0.083 0.000 0.759 229 S HN 0.789 nan 8.310 nan 0.000 0.523 230 N N -0.011 118.813 118.700 0.205 0.000 2.239 230 N HA 0.075 4.815 4.740 -0.000 0.000 0.208 230 N C -0.690 174.771 175.510 -0.081 0.000 1.200 230 N CA 0.073 53.168 53.050 0.075 0.000 0.895 230 N CB 0.689 39.217 38.487 0.067 0.000 1.085 230 N HN 0.601 nan 8.380 nan 0.000 0.500 231 H N 0.438 119.468 119.070 -0.067 0.000 2.800 231 H HA 0.204 4.760 4.556 -0.000 0.000 0.322 231 H C -0.694 174.663 175.328 0.048 0.000 0.979 231 H CA -0.416 55.588 56.048 -0.073 0.000 1.277 231 H CB 0.235 30.030 29.762 0.054 0.000 1.484 231 H HN 0.190 nan 8.280 nan 0.000 0.512 232 H N 4.266 123.564 119.070 0.379 0.000 3.549 232 H HA -0.051 4.505 4.556 -0.000 0.000 0.200 232 H C -0.454 174.910 175.328 0.059 0.000 1.260 232 H CA -0.402 55.742 56.048 0.160 0.000 1.307 232 H CB -1.203 28.348 29.762 -0.352 0.000 2.553 232 H HN 0.571 nan 8.280 nan 0.000 0.525 233 F N 2.632 122.688 119.950 0.177 0.000 2.216 233 F HA 0.001 4.528 4.527 -0.000 0.000 0.300 233 F C 2.246 178.037 175.800 -0.014 0.000 1.085 233 F CA 1.866 59.875 58.000 0.016 0.000 1.326 233 F CB 0.032 39.054 39.000 0.037 0.000 1.027 233 F HN 0.405 nan 8.300 nan 0.000 0.497 234 G N -0.106 108.701 108.800 0.013 0.000 2.442 234 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.219 234 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.219 234 G C 1.551 176.233 174.900 -0.363 0.000 1.141 234 G CA 0.957 46.043 45.100 -0.023 0.000 0.763 234 G HN 0.499 nan 8.290 nan 0.000 0.554 235 F N 1.135 120.741 119.950 -0.573 0.000 2.128 235 F HA 0.124 4.651 4.527 -0.000 0.000 0.295 235 F C 2.592 177.926 175.800 -0.778 0.000 1.100 235 F CA 1.672 59.225 58.000 -0.745 0.000 1.260 235 F CB -0.101 38.290 39.000 -1.015 0.000 1.009 235 F HN 0.215 nan 8.300 nan 0.000 0.476 236 E N 0.480 120.229 120.200 -0.752 0.000 2.049 236 E HA -0.285 4.065 4.350 -0.000 0.000 0.198 236 E C 2.393 178.067 176.600 -1.543 0.000 1.007 236 E CA 1.257 56.996 56.400 -1.102 0.000 0.809 236 E CB -0.533 28.627 29.700 -0.901 0.000 0.749 236 E HN 0.513 nan 8.360 nan 0.000 0.450 237 A N 1.465 123.352 122.820 -1.556 0.000 1.884 237 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 237 A C 2.415 179.700 177.584 -0.499 0.000 1.197 237 A CA 2.389 53.854 52.037 -0.954 0.000 0.637 237 A CB -0.990 17.613 19.000 -0.661 0.000 0.827 237 A HN 0.357 nan 8.150 nan 0.000 0.450 238 A N -0.850 121.369 122.820 -1.002 0.000 1.972 238 A HA 0.179 4.499 4.320 -0.000 0.000 0.219 238 A C 2.420 179.691 177.584 -0.523 0.000 1.169 238 A CA 2.182 53.528 52.037 -1.151 0.000 0.635 238 A CB -0.792 17.097 19.000 -1.853 0.000 0.810 238 A HN 1.123 nan 8.150 nan 0.000 0.446 239 A N -1.402 120.999 122.820 -0.698 0.000 1.903 239 A HA 0.054 4.374 4.320 -0.000 0.000 0.213 239 A C 1.907 179.477 177.584 -0.024 0.000 1.185 239 A CA 1.049 52.783 52.037 -0.505 0.000 0.628 239 A CB -0.698 17.840 19.000 -0.769 0.000 0.830 239 A HN 0.661 nan 8.150 nan 0.000 0.446 240 W N -0.857 120.412 121.300 -0.052 0.000 2.333 240 W HA -0.193 4.467 4.660 -0.000 0.000 0.316 240 W C 2.188 178.861 176.519 0.257 0.000 1.215 240 W CA 0.955 58.392 57.345 0.152 0.000 1.278 240 W CB -1.677 27.870 29.460 0.145 0.000 1.154 240 W HN 0.541 nan 8.180 nan 0.000 0.486 241 Y N -0.926 119.615 120.300 0.401 0.000 2.128 241 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 241 Y C 2.654 178.812 175.900 0.430 0.000 1.154 241 Y CA 2.225 60.598 58.100 0.455 0.000 1.149 241 Y CB -0.994 37.742 38.460 0.461 0.000 0.976 241 Y HN -0.020 nan 8.280 nan 0.000 0.505 242 W N 0.171 121.561 121.300 0.150 0.000 2.342 242 W HA -0.286 4.374 4.660 -0.000 0.000 0.297 242 W C 2.038 178.513 176.519 -0.073 0.000 1.213 242 W CA 2.133 59.443 57.345 -0.058 0.000 1.251 242 W CB -0.338 28.982 29.460 -0.233 0.000 1.136 242 W HN 0.286 nan 8.180 nan 0.000 0.526 243 H N -0.773 118.388 119.070 0.152 0.000 2.357 243 H HA -0.162 4.394 4.556 -0.000 0.000 0.301 243 H C 1.968 177.298 175.328 0.003 0.000 1.082 243 H CA 1.605 57.689 56.048 0.059 0.000 1.342 243 H CB -1.285 28.572 29.762 0.158 0.000 1.389 243 H HN 0.298 nan 8.280 nan 0.000 0.511 244 F N 1.224 121.201 119.950 0.046 0.000 2.091 244 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 244 F C 2.241 177.936 175.800 -0.174 0.000 1.103 244 F CA 1.178 59.137 58.000 -0.067 0.000 1.228 244 F CB -0.534 38.408 39.000 -0.097 0.000 0.984 244 F HN -0.138 nan 8.300 nan 0.000 0.477 245 V N 0.697 120.251 119.914 -0.599 0.000 2.490 245 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 245 V C 2.035 177.836 176.094 -0.488 0.000 1.061 245 V CA 2.271 64.100 62.300 -0.784 0.000 1.064 245 V CB -0.711 30.636 31.823 -0.793 0.000 0.670 245 V HN 0.474 nan 8.190 nan 0.000 0.461 246 D N -0.339 119.812 120.400 -0.415 0.000 2.162 246 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 246 D C 2.038 178.296 176.300 -0.071 0.000 0.967 246 D CA 1.178 55.032 54.000 -0.244 0.000 0.840 246 D CB 0.037 40.741 40.800 -0.160 0.000 0.972 246 D HN 0.243 nan 8.370 nan 0.000 0.482 247 V N 0.090 119.959 119.914 -0.075 0.000 2.358 247 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 247 V C 2.742 178.865 176.094 0.049 0.000 1.047 247 V CA 1.141 63.464 62.300 0.038 0.000 1.035 247 V CB -0.374 31.498 31.823 0.082 0.000 0.658 247 V HN 0.104 nan 8.190 nan 0.000 0.452 248 V N -0.367 119.404 119.914 -0.239 0.000 2.380 248 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 248 V C 2.105 178.095 176.094 -0.172 0.000 1.063 248 V CA 2.530 64.634 62.300 -0.327 0.000 1.055 248 V CB -0.686 30.649 31.823 -0.814 0.000 0.657 248 V HN 0.816 nan 8.190 nan 0.000 0.455 249 W N 0.290 121.345 121.300 -0.409 0.000 2.381 249 W HA -0.121 4.539 4.660 -0.000 0.000 0.301 249 W C 2.058 178.521 176.519 -0.093 0.000 1.205 249 W CA 1.335 58.406 57.345 -0.456 0.000 1.285 249 W CB -0.174 29.017 29.460 -0.448 0.000 1.133 249 W HN 0.253 nan 8.180 nan 0.000 0.521 250 L N -0.297 120.894 121.223 -0.052 0.000 2.083 250 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 250 L C 2.477 179.282 176.870 -0.110 0.000 1.083 250 L CA 1.450 56.235 54.840 -0.092 0.000 0.752 250 L CB -1.170 40.861 42.059 -0.047 0.000 0.899 250 L HN -0.148 nan 8.230 nan 0.000 0.433 251 F N -0.235 119.651 119.950 -0.107 0.000 2.206 251 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 251 F C 2.264 178.152 175.800 0.147 0.000 1.090 251 F CA 1.101 59.081 58.000 -0.033 0.000 1.323 251 F CB -0.341 38.499 39.000 -0.268 0.000 1.028 251 F HN -0.084 nan 8.300 nan 0.000 0.492 252 L N -1.593 119.733 121.223 0.172 0.000 2.027 252 L HA -0.260 4.080 4.340 -0.000 0.000 0.206 252 L C 2.352 179.121 176.870 -0.168 0.000 1.074 252 L CA 1.366 56.135 54.840 -0.118 0.000 0.745 252 L CB -0.888 40.957 42.059 -0.357 0.000 0.898 252 L HN 0.108 nan 8.230 nan 0.000 0.433 253 Y N 0.395 120.337 120.300 -0.597 0.000 2.069 253 Y HA -0.310 4.240 4.550 -0.000 0.000 0.278 253 Y C 2.423 178.353 175.900 0.049 0.000 1.175 253 Y CA 2.016 59.852 58.100 -0.440 0.000 1.134 253 Y CB -0.445 37.620 38.460 -0.657 0.000 0.965 253 Y HN -0.150 nan 8.280 nan 0.000 0.498 254 V N -1.322 118.633 119.914 0.068 0.000 2.453 254 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 254 V C 2.374 178.562 176.094 0.156 0.000 1.048 254 V CA 1.913 64.316 62.300 0.171 0.000 1.049 254 V CB -0.612 31.257 31.823 0.077 0.000 0.672 254 V HN 0.350 nan 8.190 nan 0.000 0.457 255 S N -0.310 115.465 115.700 0.124 0.000 2.335 255 S HA 0.049 4.519 4.470 -0.000 0.000 0.217 255 S C 1.833 176.409 174.600 -0.040 0.000 1.032 255 S CA 1.443 59.715 58.200 0.120 0.000 0.985 255 S CB -0.099 63.133 63.200 0.052 0.000 0.896 255 S HN 0.438 nan 8.310 nan 0.000 0.445 256 I N -0.720 119.594 120.570 -0.426 0.000 2.556 256 I HA -0.018 4.152 4.170 -0.000 0.000 0.251 256 I C 1.810 177.843 176.117 -0.141 0.000 1.105 256 I CA 0.902 61.807 61.300 -0.657 0.000 1.436 256 I CB -0.173 37.264 38.000 -0.939 0.000 1.139 256 I HN 0.260 nan 8.210 nan 0.000 0.438 257 Y N -0.738 119.509 120.300 -0.087 0.000 2.243 257 Y HA -0.206 4.344 4.550 -0.000 0.000 0.293 257 Y C 2.179 178.104 175.900 0.041 0.000 1.124 257 Y CA 1.420 59.517 58.100 -0.005 0.000 1.159 257 Y CB -0.214 38.155 38.460 -0.150 0.000 1.008 257 Y HN 0.261 nan 8.280 nan 0.000 0.527 258 W N -0.969 120.278 121.300 -0.088 0.000 2.816 258 W HA -0.054 4.606 4.660 -0.000 0.000 0.302 258 W C 2.128 178.705 176.519 0.096 0.000 1.063 258 W CA -0.021 57.277 57.345 -0.078 0.000 1.644 258 W CB -1.541 27.777 29.460 -0.235 0.000 1.201 258 W HN 0.200 nan 8.180 nan 0.000 0.506 259 W N 1.765 123.076 121.300 0.018 0.000 2.325 259 W HA -0.120 4.540 4.660 -0.000 0.000 0.299 259 W C 2.168 178.806 176.519 0.199 0.000 1.215 259 W CA 3.182 60.519 57.345 -0.013 0.000 1.244 259 W CB -0.732 28.712 29.460 -0.026 0.000 1.140 259 W HN 0.046 nan 8.180 nan 0.000 0.523 260 G N -0.198 108.860 108.800 0.430 0.000 2.848 260 G HA2 0.014 3.974 3.960 -0.000 0.000 0.208 260 G HA3 0.014 3.974 3.960 -0.000 0.000 0.208 260 G C 0.635 175.796 174.900 0.436 0.000 1.152 260 G CA 0.488 45.910 45.100 0.537 0.000 0.789 260 G HN 0.281 nan 8.290 nan 0.000 0.531 261 S N 0.000 115.823 115.700 0.205 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.263 58.200 0.105 0.000 1.107 261 S CB 0.000 63.277 63.200 0.129 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517