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 3gfo_1_A DATA FIRST_RESID 2 DATA SEQUENCE EDYILKVEEL NYNYSDGTHA LKGINMNIKR GEVTAILGGN GVGKSTLFQN DATA SEQUENCE FNGILKPSSG RILFDNKPID YSRKGIMKLR ESIGIVFQDP DNQLFSASVY DATA SEQUENCE QDVSFGAVNM KLPEDEIRKR VDNALKRTGI EHLKDKPTHC LSFGQKKRVA DATA SEQUENCE IAGVLVMEPK VLILDEPTAG LDPMGVSEIM KLLVEMQKEL GITIIIATHD DATA SEQUENCE IDIVPLYCDN VFVMKEGRVI LQGNPKEVFA EKEVIRKVNL RLPRIGHLME DATA SEQUENCE I 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.501 176.600 -0.165 0.000 1.382 2 E CA 0.000 56.326 56.400 -0.124 0.000 0.976 2 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 3 D N -0.491 119.751 120.400 -0.263 0.000 2.084 3 D HA 0.024 4.665 4.640 0.002 0.000 0.196 3 D C 0.157 176.243 176.300 -0.357 0.000 0.985 3 D CA 1.188 54.938 54.000 -0.416 0.000 0.826 3 D CB 0.137 40.473 40.800 -0.774 0.000 0.978 3 D HN 0.601 nan 8.370 nan 0.000 0.456 4 Y N 0.886 121.143 120.300 -0.072 0.000 2.342 4 Y HA 0.215 4.767 4.550 0.004 0.000 0.338 4 Y C 1.266 177.072 175.900 -0.155 0.000 0.965 4 Y CA -0.764 57.281 58.100 -0.092 0.000 1.159 4 Y CB 1.896 40.312 38.460 -0.072 0.000 1.157 4 Y HN -0.163 nan 8.280 nan 0.000 0.486 5 I N 3.133 123.682 120.570 -0.035 0.000 2.546 5 I HA -0.020 4.151 4.170 0.002 0.000 0.255 5 I C -0.138 175.814 176.117 -0.276 0.000 1.163 5 I CA 1.315 62.481 61.300 -0.223 0.000 1.457 5 I CB 0.222 38.091 38.000 -0.218 0.000 1.092 5 I HN 0.533 nan 8.210 nan 0.000 0.434 6 L N 1.007 122.128 121.223 -0.170 0.000 2.436 6 L HA 0.360 4.701 4.340 0.002 0.000 0.268 6 L C -0.779 175.987 176.870 -0.175 0.000 0.974 6 L CA -0.565 54.157 54.840 -0.197 0.000 0.826 6 L CB 2.131 43.951 42.059 -0.398 0.000 1.291 6 L HN -0.158 nan 8.230 nan 0.000 0.406 7 K N 3.065 123.386 120.400 -0.133 0.000 2.413 7 K HA 0.597 4.918 4.320 0.002 0.000 0.257 7 K C -1.214 175.327 176.600 -0.098 0.000 0.946 7 K CA -0.746 55.443 56.287 -0.163 0.000 0.823 7 K CB 2.810 35.228 32.500 -0.135 0.000 1.109 7 K HN 0.191 nan 8.250 nan 0.000 0.427 8 V N 3.430 123.281 119.914 -0.106 0.000 2.350 8 V HA 0.168 4.289 4.120 0.002 0.000 0.276 8 V C -0.257 175.811 176.094 -0.043 0.000 1.028 8 V CA -0.652 61.626 62.300 -0.038 0.000 0.860 8 V CB 0.869 32.684 31.823 -0.014 0.000 0.990 8 V HN 0.721 nan 8.190 nan 0.000 0.453 9 E N 4.471 124.661 120.200 -0.016 0.000 2.129 9 E HA 0.362 4.713 4.350 0.002 0.000 0.268 9 E C -0.463 176.136 176.600 -0.003 0.000 0.900 9 E CA -0.661 55.730 56.400 -0.014 0.000 0.755 9 E CB 1.228 30.923 29.700 -0.008 0.000 1.117 9 E HN 0.551 nan 8.360 nan 0.000 0.410 10 E N 1.546 121.743 120.200 -0.006 0.000 2.165 10 E HA -0.243 4.108 4.350 0.002 0.000 0.203 10 E C -0.538 176.060 176.600 -0.002 0.000 1.335 10 E CA 0.602 57.000 56.400 -0.003 0.000 0.708 10 E CB -1.111 28.586 29.700 -0.004 0.000 1.105 10 E HN 0.517 nan 8.360 nan 0.000 0.346 11 L N 1.150 122.375 121.223 0.002 0.000 2.331 11 L HA 0.181 4.523 4.340 0.002 0.000 0.278 11 L C 0.332 177.205 176.870 0.006 0.000 1.106 11 L CA -0.167 54.678 54.840 0.010 0.000 0.824 11 L CB 0.487 42.557 42.059 0.018 0.000 1.142 11 L HN 0.006 nan 8.230 nan 0.000 0.443 12 N N 4.176 122.877 118.700 0.001 0.000 2.284 12 N HA 0.314 5.055 4.740 0.002 0.000 0.300 12 N C -1.853 173.674 175.510 0.028 0.000 1.047 12 N CA -0.392 52.648 53.050 -0.016 0.000 0.821 12 N CB 2.229 40.667 38.487 -0.082 0.000 1.337 12 N HN 0.479 nan 8.380 nan 0.000 0.482 13 Y N 1.483 121.717 120.300 -0.110 0.000 2.373 13 Y HA 0.376 4.926 4.550 -0.000 0.000 0.336 13 Y C -1.312 174.513 175.900 -0.123 0.000 0.979 13 Y CA -0.761 57.253 58.100 -0.143 0.000 1.080 13 Y CB 1.128 39.481 38.460 -0.178 0.000 1.190 13 Y HN 0.399 nan 8.280 nan 0.000 0.446 14 N N 4.991 123.135 118.700 -0.926 0.000 2.314 14 N HA 0.210 4.951 4.740 0.002 0.000 0.294 14 N C -1.286 173.722 175.510 -0.835 0.000 1.029 14 N CA -0.623 52.098 53.050 -0.548 0.000 0.845 14 N CB 1.432 39.771 38.487 -0.247 0.000 1.321 14 N HN 0.568 nan 8.380 nan 0.000 0.481 15 Y N 0.755 120.882 120.300 -0.289 0.000 2.459 15 Y HA -0.120 4.430 4.550 0.000 0.000 0.349 15 Y C 2.194 178.031 175.900 -0.105 0.000 1.266 15 Y CA 0.317 58.358 58.100 -0.099 0.000 1.483 15 Y CB 0.551 39.043 38.460 0.053 0.000 1.362 15 Y HN 0.580 nan 8.280 nan 0.000 0.628 16 S N -0.748 115.024 115.700 0.121 0.000 2.447 16 S HA -0.191 4.281 4.470 0.002 0.000 0.233 16 S C 1.194 175.827 174.600 0.055 0.000 1.006 16 S CA 1.095 59.325 58.200 0.050 0.000 0.957 16 S CB -0.445 62.790 63.200 0.060 0.000 0.773 16 S HN 0.843 nan 8.310 nan 0.000 0.507 17 D N 0.975 121.428 120.400 0.087 0.000 2.371 17 D HA 0.179 4.820 4.640 0.002 0.000 0.221 17 D C 1.480 177.804 176.300 0.039 0.000 0.986 17 D CA 0.859 54.889 54.000 0.050 0.000 0.899 17 D CB -0.779 40.042 40.800 0.034 0.000 0.902 17 D HN 0.594 nan 8.370 nan 0.000 0.530 18 G N -0.863 107.972 108.800 0.058 0.000 2.195 18 G HA2 -0.246 3.715 3.960 0.002 0.000 0.224 18 G HA3 -0.246 3.715 3.960 0.002 0.000 0.224 18 G C 0.387 175.343 174.900 0.095 0.000 0.990 18 G CA 0.113 45.250 45.100 0.062 0.000 0.639 18 G HN 0.435 nan 8.290 nan 0.000 0.514 19 T N 3.007 117.622 114.554 0.102 0.000 2.792 19 T HA 0.306 4.657 4.350 0.002 0.000 0.286 19 T C 0.152 175.014 174.700 0.270 0.000 0.970 19 T CA 0.202 62.376 62.100 0.122 0.000 1.187 19 T CB 0.201 69.131 68.868 0.103 0.000 0.915 19 T HN 0.322 nan 8.240 nan 0.000 0.529 20 H N 2.379 121.479 119.070 0.050 0.000 3.160 20 H HA 0.400 4.956 4.556 0.000 0.000 0.257 20 H C 0.988 176.372 175.328 0.093 0.000 1.140 20 H CA -0.779 55.291 56.048 0.035 0.000 1.492 20 H CB 0.201 29.973 29.762 0.016 0.000 1.529 20 H HN 0.765 nan 8.280 nan 0.000 0.490 21 A N 4.322 127.291 122.820 0.249 0.000 1.942 21 A HA 0.216 4.537 4.320 0.002 0.000 0.209 21 A C 0.540 178.231 177.584 0.179 0.000 1.214 21 A CA 0.389 52.589 52.037 0.272 0.000 0.686 21 A CB 0.399 19.676 19.000 0.462 0.000 0.871 21 A HN 0.497 nan 8.150 nan 0.000 0.460 22 L N 0.280 121.589 121.223 0.144 0.000 2.365 22 L HA 0.499 4.840 4.340 0.002 0.000 0.273 22 L C -1.160 175.738 176.870 0.048 0.000 1.000 22 L CA -0.639 54.254 54.840 0.089 0.000 0.819 22 L CB 2.168 44.272 42.059 0.075 0.000 1.284 22 L HN 0.083 nan 8.230 nan 0.000 0.418 23 K N 1.081 121.505 120.400 0.039 0.000 2.426 23 K HA 0.501 4.822 4.320 0.002 0.000 0.254 23 K C 0.391 177.000 176.600 0.016 0.000 0.936 23 K CA -0.669 55.629 56.287 0.018 0.000 0.801 23 K CB 1.996 34.516 32.500 0.034 0.000 1.139 23 K HN 0.742 nan 8.250 nan 0.000 0.424 24 G N 3.347 112.148 108.800 0.002 0.000 2.424 24 G HA2 -0.273 3.688 3.960 0.002 0.000 0.290 24 G HA3 -0.273 3.688 3.960 0.002 0.000 0.290 24 G C 0.005 174.912 174.900 0.011 0.000 0.912 24 G CA 0.100 45.203 45.100 0.004 0.000 1.142 24 G HN 0.585 nan 8.290 nan 0.000 0.501 25 I N 0.691 121.266 120.570 0.008 0.000 2.396 25 I HA 0.126 4.297 4.170 0.002 0.000 0.289 25 I C -0.005 176.107 176.117 -0.009 0.000 1.056 25 I CA -0.320 60.982 61.300 0.003 0.000 1.365 25 I CB 0.579 38.575 38.000 -0.006 0.000 1.407 25 I HN 0.110 nan 8.210 nan 0.000 0.509 26 N N 8.794 127.491 118.700 -0.006 0.000 2.407 26 N HA 0.528 5.269 4.740 0.002 0.000 0.277 26 N C -1.063 174.423 175.510 -0.039 0.000 0.995 26 N CA -0.425 52.612 53.050 -0.021 0.000 0.903 26 N CB 2.516 41.004 38.487 0.001 0.000 1.218 26 N HN 0.573 nan 8.380 nan 0.000 0.487 27 M N 2.368 121.892 119.600 -0.127 0.000 2.238 27 M HA 0.337 4.818 4.480 0.002 0.000 0.278 27 M C -1.930 174.211 176.300 -0.266 0.000 1.040 27 M CA -0.579 54.544 55.300 -0.296 0.000 0.969 27 M CB 1.328 33.623 32.600 -0.509 0.000 1.694 27 M HN 0.169 nan 8.290 nan 0.000 0.472 28 N N 5.977 124.576 118.700 -0.170 0.000 2.479 28 N HA 0.509 5.250 4.740 0.002 0.000 0.261 28 N C -1.462 173.986 175.510 -0.104 0.000 0.979 28 N CA -0.161 52.670 53.050 -0.364 0.000 0.930 28 N CB 1.475 39.532 38.487 -0.718 0.000 1.172 28 N HN 0.646 nan 8.380 nan 0.000 0.499 29 I N 2.046 122.558 120.570 -0.098 0.000 2.312 29 I HA 0.209 4.380 4.170 0.002 0.000 0.290 29 I C 0.556 176.770 176.117 0.162 0.000 1.008 29 I CA -0.628 60.702 61.300 0.049 0.000 1.226 29 I CB 0.974 38.916 38.000 -0.097 0.000 1.371 29 I HN 0.010 nan 8.210 nan 0.000 0.468 30 K N 6.104 126.635 120.400 0.218 0.000 2.270 30 K HA 0.313 4.634 4.320 0.002 0.000 0.276 30 K C 0.137 176.777 176.600 0.066 0.000 1.023 30 K CA -0.734 55.664 56.287 0.185 0.000 0.955 30 K CB 1.020 33.605 32.500 0.142 0.000 0.975 30 K HN 0.515 nan 8.250 nan 0.000 0.471 31 R N 0.493 120.999 120.500 0.009 0.000 2.570 31 R HA -0.043 4.299 4.340 0.002 0.000 0.277 31 R C 0.716 177.010 176.300 -0.010 0.000 1.039 31 R CA 1.364 57.447 56.100 -0.028 0.000 1.065 31 R CB 0.037 30.296 30.300 -0.068 0.000 0.964 31 R HN 0.946 nan 8.270 nan 0.000 0.428 32 G N 2.428 111.227 108.800 -0.002 0.000 2.203 32 G HA2 -0.302 3.659 3.960 0.002 0.000 0.263 32 G HA3 -0.302 3.659 3.960 0.002 0.000 0.263 32 G C -0.163 174.754 174.900 0.028 0.000 1.012 32 G CA 0.631 45.737 45.100 0.010 0.000 0.749 32 G HN 0.654 nan 8.290 nan 0.000 0.512 33 E N -1.337 118.889 120.200 0.042 0.000 2.249 33 E HA 0.573 4.924 4.350 0.002 0.000 0.263 33 E C -0.209 176.438 176.600 0.079 0.000 0.950 33 E CA -0.994 55.443 56.400 0.062 0.000 0.827 33 E CB 2.142 31.886 29.700 0.074 0.000 1.220 33 E HN 0.066 nan 8.360 nan 0.000 0.411 34 V N 1.833 121.802 119.914 0.093 0.000 2.364 34 V HA 0.250 4.371 4.120 0.002 0.000 0.272 34 V C -0.160 176.016 176.094 0.137 0.000 1.036 34 V CA -0.293 62.076 62.300 0.115 0.000 0.880 34 V CB 1.144 33.041 31.823 0.123 0.000 0.991 34 V HN 0.613 nan 8.190 nan 0.000 0.460 35 T N 4.328 118.979 114.554 0.163 0.000 2.829 35 T HA 0.776 5.127 4.350 0.002 0.000 0.280 35 T C -0.068 174.780 174.700 0.247 0.000 0.999 35 T CA -0.314 61.915 62.100 0.216 0.000 0.983 35 T CB 1.801 70.821 68.868 0.253 0.000 0.968 35 T HN 0.891 nan 8.240 nan 0.000 0.446 36 A N 2.794 125.776 122.820 0.270 0.000 2.374 36 A HA 0.862 5.183 4.320 0.002 0.000 0.317 36 A C -0.891 176.905 177.584 0.352 0.000 1.094 36 A CA -0.715 51.491 52.037 0.281 0.000 0.765 36 A CB 0.716 19.843 19.000 0.211 0.000 1.268 36 A HN 0.815 nan 8.150 nan 0.000 0.438 37 I N 2.077 122.860 120.570 0.354 0.000 2.355 37 I HA 0.386 4.557 4.170 0.002 0.000 0.288 37 I C -0.750 175.510 176.117 0.237 0.000 0.999 37 I CA 0.036 61.548 61.300 0.353 0.000 1.163 37 I CB 1.293 39.557 38.000 0.441 0.000 1.316 37 I HN 0.507 nan 8.210 nan 0.000 0.454 38 L N 5.954 127.314 121.223 0.228 0.000 2.342 38 L HA 1.021 5.362 4.340 0.002 0.000 0.271 38 L C 0.163 177.133 176.870 0.167 0.000 1.008 38 L CA -0.706 54.246 54.840 0.187 0.000 0.818 38 L CB 2.001 44.200 42.059 0.233 0.000 1.296 38 L HN 0.730 nan 8.230 nan 0.000 0.427 39 G N 0.231 109.120 108.800 0.148 0.000 2.352 39 G HA2 0.386 4.347 3.960 0.002 0.000 0.303 39 G HA3 0.386 4.347 3.960 0.002 0.000 0.303 39 G C -0.812 174.162 174.900 0.122 0.000 1.593 39 G CA -0.377 44.799 45.100 0.127 0.000 0.963 39 G HN 0.847 nan 8.290 nan 0.000 0.685 40 G N -0.008 108.845 108.800 0.088 0.000 2.651 40 G HA2 0.455 4.416 3.960 0.002 0.000 0.260 40 G HA3 0.455 4.416 3.960 0.002 0.000 0.260 40 G C 0.323 175.244 174.900 0.034 0.000 1.216 40 G CA -0.404 44.723 45.100 0.046 0.000 0.913 40 G HN 0.825 nan 8.290 nan 0.000 0.535 41 N N -0.426 118.274 118.700 0.000 0.000 2.236 41 N HA 0.152 4.893 4.740 0.002 0.000 0.238 41 N C 1.437 176.950 175.510 0.006 0.000 1.244 41 N CA 1.472 54.521 53.050 -0.002 0.000 0.848 41 N CB 0.307 38.777 38.487 -0.028 0.000 1.094 41 N HN 1.263 nan 8.380 nan 0.000 0.448 42 G N -1.108 107.697 108.800 0.009 0.000 2.179 42 G HA2 -0.292 3.669 3.960 0.002 0.000 0.260 42 G HA3 -0.292 3.669 3.960 0.002 0.000 0.260 42 G C 0.807 175.727 174.900 0.032 0.000 0.977 42 G CA 0.346 45.455 45.100 0.015 0.000 0.641 42 G HN 0.449 nan 8.290 nan 0.000 0.533 43 V N -0.134 119.803 119.914 0.039 0.000 2.788 43 V HA 0.447 4.568 4.120 0.002 0.000 0.251 43 V C 2.211 178.342 176.094 0.062 0.000 1.068 43 V CA 2.653 64.985 62.300 0.053 0.000 1.090 43 V CB 0.164 32.024 31.823 0.061 0.000 0.710 43 V HN 2.001 nan 8.190 nan 0.000 0.467 44 G N -0.528 108.306 108.800 0.056 0.000 2.164 44 G HA2 -0.179 3.782 3.960 0.002 0.000 0.154 44 G HA3 -0.179 3.782 3.960 0.002 0.000 0.154 44 G C 0.745 175.673 174.900 0.046 0.000 1.014 44 G CA 0.317 45.456 45.100 0.064 0.000 0.683 44 G HN 0.375 nan 8.290 nan 0.000 0.500 45 K N 1.004 121.425 120.400 0.035 0.000 2.032 45 K HA -0.126 4.195 4.320 0.002 0.000 0.209 45 K C 2.811 179.411 176.600 -0.001 0.000 1.048 45 K CA 1.991 58.295 56.287 0.029 0.000 0.927 45 K CB -0.269 32.194 32.500 -0.061 0.000 0.712 45 K HN 0.551 nan 8.250 nan 0.000 0.441 46 S N 0.557 116.222 115.700 -0.058 0.000 2.402 46 S HA -0.112 4.359 4.470 0.002 0.000 0.229 46 S C 2.075 176.655 174.600 -0.032 0.000 1.021 46 S CA 1.582 59.743 58.200 -0.065 0.000 0.974 46 S CB -0.618 62.538 63.200 -0.073 0.000 0.800 46 S HN 0.186 nan 8.310 nan 0.000 0.484 47 T N 2.792 117.336 114.554 -0.017 0.000 2.777 47 T HA 0.048 4.399 4.350 0.002 0.000 0.266 47 T C 1.676 176.254 174.700 -0.203 0.000 1.040 47 T CA 1.240 63.285 62.100 -0.093 0.000 1.141 47 T CB -0.519 68.354 68.868 0.009 0.000 0.868 47 T HN 0.262 nan 8.240 nan 0.000 0.444 48 L N 0.466 121.595 121.223 -0.156 0.000 2.017 48 L HA 0.063 4.404 4.340 0.002 0.000 0.208 48 L C 1.910 178.355 176.870 -0.709 0.000 1.073 48 L CA 1.729 56.354 54.840 -0.358 0.000 0.745 48 L CB -0.876 41.017 42.059 -0.276 0.000 0.894 48 L HN 0.142 nan 8.230 nan 0.000 0.432 49 F N -0.149 119.405 119.950 -0.660 0.000 2.269 49 F HA -0.182 4.345 4.527 -0.001 0.000 0.301 49 F C 2.576 178.180 175.800 -0.326 0.000 1.082 49 F CA 1.357 59.011 58.000 -0.577 0.000 1.360 49 F CB -0.619 38.223 39.000 -0.263 0.000 1.041 49 F HN 0.245 nan 8.300 nan 0.000 0.512 50 Q N -0.333 119.390 119.800 -0.129 0.000 2.172 50 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 50 Q C 2.038 177.947 176.000 -0.152 0.000 0.964 50 Q CA 0.944 56.673 55.803 -0.123 0.000 0.855 50 Q CB -0.222 28.427 28.738 -0.149 0.000 0.918 50 Q HN 0.433 nan 8.270 nan 0.000 0.444 51 N N -0.068 118.488 118.700 -0.239 0.000 2.120 51 N HA -0.127 4.614 4.740 0.002 0.000 0.188 51 N C 1.464 176.997 175.510 0.037 0.000 1.024 51 N CA 0.996 53.964 53.050 -0.137 0.000 0.852 51 N CB -0.060 38.325 38.487 -0.171 0.000 1.003 51 N HN 0.168 nan 8.380 nan 0.000 0.424 52 F N 1.670 121.544 119.950 -0.127 0.000 2.095 52 F HA -0.152 4.374 4.527 -0.001 0.000 0.298 52 F C 1.976 177.684 175.800 -0.155 0.000 1.104 52 F CA 1.022 58.933 58.000 -0.148 0.000 1.232 52 F CB -1.065 37.801 39.000 -0.223 0.000 0.987 52 F HN 0.306 nan 8.300 nan 0.000 0.475 53 N N -1.171 117.577 118.700 0.079 0.000 2.251 53 N HA 0.281 5.023 4.740 0.002 0.000 0.217 53 N C 1.310 176.798 175.510 -0.037 0.000 1.124 53 N CA 0.639 53.673 53.050 -0.027 0.000 0.843 53 N CB 0.430 38.921 38.487 0.008 0.000 1.024 53 N HN 0.250 nan 8.380 nan 0.000 0.501 54 G N 1.734 110.534 108.800 -0.000 0.000 2.179 54 G HA2 -0.374 3.587 3.960 0.002 0.000 0.260 54 G HA3 -0.374 3.587 3.960 0.002 0.000 0.260 54 G C 0.714 175.650 174.900 0.060 0.000 0.977 54 G CA 0.453 45.586 45.100 0.055 0.000 0.641 54 G HN 0.594 nan 8.290 nan 0.000 0.533 55 I N -0.606 119.969 120.570 0.009 0.000 2.361 55 I HA 0.268 4.439 4.170 0.002 0.000 0.251 55 I C 0.993 177.094 176.117 -0.028 0.000 1.133 55 I CA 0.966 62.266 61.300 0.001 0.000 1.413 55 I CB -0.042 37.954 38.000 -0.006 0.000 1.073 55 I HN 0.251 nan 8.210 nan 0.000 0.424 56 L N 1.239 122.405 121.223 -0.095 0.000 2.334 56 L HA 0.482 4.823 4.340 0.002 0.000 0.272 56 L C -0.496 176.319 176.870 -0.091 0.000 1.020 56 L CA -1.031 53.697 54.840 -0.185 0.000 0.812 56 L CB 1.534 43.253 42.059 -0.567 0.000 1.264 56 L HN 0.044 nan 8.230 nan 0.000 0.439 57 K N 2.627 122.986 120.400 -0.068 0.000 2.292 57 K HA 0.558 4.879 4.320 0.002 0.000 0.257 57 K C -2.755 173.849 176.600 0.007 0.000 0.940 57 K CA -1.659 54.547 56.287 -0.136 0.000 0.811 57 K CB 1.842 34.106 32.500 -0.393 0.000 1.120 57 K HN 0.039 nan 8.250 nan 0.000 0.428 58 P HA 0.096 nan 4.420 nan 0.000 0.268 58 P C -0.275 177.034 177.300 0.015 0.000 1.205 58 P CA -0.258 62.897 63.100 0.092 0.000 0.771 58 P CB 1.159 32.885 31.700 0.044 0.000 0.858 59 S N -0.355 115.339 115.700 -0.011 0.000 2.377 59 S HA 0.008 4.479 4.470 0.002 0.000 0.223 59 S C 0.917 175.465 174.600 -0.087 0.000 1.030 59 S CA 0.905 59.036 58.200 -0.115 0.000 0.970 59 S CB -0.028 63.036 63.200 -0.226 0.000 0.830 59 S HN 0.519 nan 8.310 nan 0.000 0.473 60 S N -1.334 114.328 115.700 -0.063 0.000 2.569 60 S HA 0.634 5.105 4.470 0.002 0.000 0.280 60 S C -0.036 174.552 174.600 -0.020 0.000 1.111 60 S CA 0.057 58.229 58.200 -0.047 0.000 0.887 60 S CB 1.316 64.479 63.200 -0.061 0.000 1.095 60 S HN 0.795 nan 8.310 nan 0.000 0.476 61 G N 2.603 111.397 108.800 -0.011 0.000 2.741 61 G HA2 -0.057 3.904 3.960 0.002 0.000 0.222 61 G HA3 -0.057 3.904 3.960 0.002 0.000 0.222 61 G C -0.812 174.103 174.900 0.025 0.000 1.364 61 G CA 0.153 45.256 45.100 0.005 0.000 0.866 61 G HN 1.123 nan 8.290 nan 0.000 0.555 62 R N -1.840 118.682 120.500 0.037 0.000 2.752 62 R HA 0.800 5.141 4.340 0.002 0.000 0.271 62 R C -1.066 175.275 176.300 0.069 0.000 1.026 62 R CA -1.236 54.905 56.100 0.068 0.000 0.901 62 R CB 1.173 31.516 30.300 0.071 0.000 1.243 62 R HN 0.718 nan 8.270 nan 0.000 0.463 63 I N 2.099 122.728 120.570 0.099 0.000 2.436 63 I HA 0.324 4.495 4.170 0.002 0.000 0.289 63 I C -0.686 175.473 176.117 0.070 0.000 1.010 63 I CA -1.045 60.304 61.300 0.082 0.000 1.098 63 I CB 1.963 40.037 38.000 0.122 0.000 1.266 63 I HN 0.343 nan 8.210 nan 0.000 0.434 64 L N 6.280 127.527 121.223 0.039 0.000 2.264 64 L HA 0.403 4.744 4.340 0.002 0.000 0.289 64 L C -0.686 176.216 176.870 0.053 0.000 1.044 64 L CA -0.366 54.499 54.840 0.042 0.000 0.807 64 L CB 0.815 42.885 42.059 0.019 0.000 1.192 64 L HN 0.458 nan 8.230 nan 0.000 0.425 65 F N 4.247 124.153 119.950 -0.074 0.000 2.388 65 F HA 0.290 4.817 4.527 0.001 0.000 0.358 65 F C 0.504 176.265 175.800 -0.065 0.000 1.122 65 F CA -0.407 57.538 58.000 -0.092 0.000 1.056 65 F CB 0.634 39.569 39.000 -0.108 0.000 1.155 65 F HN 0.616 nan 8.300 nan 0.000 0.461 66 D N 4.507 124.486 120.400 -0.701 0.000 2.716 66 D HA -0.292 4.349 4.640 0.002 0.000 0.239 66 D C 0.166 176.339 176.300 -0.210 0.000 1.125 66 D CA 1.512 55.195 54.000 -0.529 0.000 0.681 66 D CB -1.321 39.118 40.800 -0.603 0.000 1.070 66 D HN 0.910 nan 8.370 nan 0.000 0.432 67 N N -1.572 117.048 118.700 -0.134 0.000 2.863 67 N HA -0.244 4.497 4.740 0.002 0.000 0.245 67 N C -0.687 174.811 175.510 -0.020 0.000 1.001 67 N CA 1.782 54.800 53.050 -0.053 0.000 0.901 67 N CB -0.499 37.955 38.487 -0.055 0.000 1.124 67 N HN 0.616 nan 8.380 nan 0.000 0.582 68 K N -0.669 119.727 120.400 -0.006 0.000 2.469 68 K HA 0.511 4.832 4.320 0.002 0.000 0.254 68 K C -2.764 173.861 176.600 0.041 0.000 0.939 68 K CA -2.007 54.292 56.287 0.020 0.000 0.812 68 K CB 2.235 34.750 32.500 0.025 0.000 1.301 68 K HN -0.228 nan 8.250 nan 0.000 0.433 69 P HA 0.015 nan 4.420 nan 0.000 0.268 69 P C -0.500 176.797 177.300 -0.005 0.000 1.208 69 P CA 0.044 63.164 63.100 0.034 0.000 0.777 69 P CB 0.414 32.138 31.700 0.041 0.000 0.875 70 I N 1.655 122.182 120.570 -0.071 0.000 2.474 70 I HA 0.071 4.243 4.170 0.002 0.000 0.287 70 I C 0.811 176.717 176.117 -0.352 0.000 1.048 70 I CA -0.039 61.093 61.300 -0.280 0.000 1.383 70 I CB 0.390 38.072 38.000 -0.529 0.000 1.412 70 I HN 0.284 nan 8.210 nan 0.000 0.531 71 D N 5.900 126.127 120.400 -0.289 0.000 2.380 71 D HA 0.083 4.724 4.640 0.002 0.000 0.230 71 D C 0.120 176.268 176.300 -0.253 0.000 1.154 71 D CA -0.098 53.794 54.000 -0.181 0.000 0.859 71 D CB 0.493 41.243 40.800 -0.083 0.000 1.045 71 D HN 0.288 nan 8.370 nan 0.000 0.495 72 Y N 1.691 121.989 120.300 -0.003 0.000 2.529 72 Y HA 0.023 4.573 4.550 0.001 0.000 0.290 72 Y C 1.637 177.535 175.900 -0.003 0.000 1.177 72 Y CA -0.102 57.994 58.100 -0.006 0.000 1.305 72 Y CB -0.323 38.136 38.460 -0.002 0.000 1.047 72 Y HN 0.286 nan 8.280 nan 0.000 0.522 73 S N -0.079 115.675 115.700 0.090 0.000 2.617 73 S HA 0.048 4.519 4.470 0.002 0.000 0.259 73 S C 1.636 176.258 174.600 0.036 0.000 1.301 73 S CA -0.632 57.604 58.200 0.059 0.000 0.984 73 S CB 1.047 64.269 63.200 0.036 0.000 0.954 73 S HN 0.492 nan 8.310 nan 0.000 0.572 74 R N 0.702 121.220 120.500 0.029 0.000 2.073 74 R HA -0.095 4.246 4.340 0.002 0.000 0.234 74 R C 1.678 177.980 176.300 0.004 0.000 1.134 74 R CA 1.216 57.328 56.100 0.020 0.000 0.952 74 R CB -0.322 29.990 30.300 0.020 0.000 0.850 74 R HN 0.536 nan 8.270 nan 0.000 0.433 75 K N 0.023 120.425 120.400 0.002 0.000 2.063 75 K HA -0.073 4.248 4.320 0.002 0.000 0.208 75 K C 2.019 178.606 176.600 -0.022 0.000 1.048 75 K CA 1.624 57.907 56.287 -0.007 0.000 0.928 75 K CB -0.877 31.621 32.500 -0.003 0.000 0.713 75 K HN 0.452 nan 8.250 nan 0.000 0.442 76 G N 1.296 110.078 108.800 -0.030 0.000 2.408 76 G HA2 -0.172 3.789 3.960 0.002 0.000 0.217 76 G HA3 -0.172 3.789 3.960 0.002 0.000 0.217 76 G C 1.500 176.339 174.900 -0.102 0.000 1.150 76 G CA 0.308 45.369 45.100 -0.065 0.000 0.776 76 G HN 0.116 nan 8.290 nan 0.000 0.542 77 I N 0.782 121.304 120.570 -0.080 0.000 2.233 77 I HA -0.047 4.124 4.170 0.002 0.000 0.243 77 I C 2.868 178.941 176.117 -0.073 0.000 1.093 77 I CA 0.878 62.126 61.300 -0.087 0.000 1.380 77 I CB -1.103 36.880 38.000 -0.029 0.000 1.067 77 I HN 0.209 nan 8.210 nan 0.000 0.413 78 M N 0.162 119.738 119.600 -0.041 0.000 2.108 78 M HA -0.266 4.215 4.480 0.002 0.000 0.257 78 M C 2.289 178.563 176.300 -0.043 0.000 1.071 78 M CA 1.819 57.101 55.300 -0.031 0.000 1.093 78 M CB -0.443 32.148 32.600 -0.015 0.000 1.345 78 M HN 0.119 nan 8.290 nan 0.000 0.403 79 K N 0.622 120.992 120.400 -0.051 0.000 2.097 79 K HA -0.156 4.166 4.320 0.002 0.000 0.205 79 K C 1.904 178.454 176.600 -0.082 0.000 1.050 79 K CA 1.210 57.469 56.287 -0.046 0.000 0.938 79 K CB -0.340 32.141 32.500 -0.033 0.000 0.718 79 K HN 0.264 nan 8.250 nan 0.000 0.442 80 L N 1.378 122.508 121.223 -0.155 0.000 2.109 80 L HA -0.074 4.267 4.340 0.002 0.000 0.207 80 L C 2.141 178.840 176.870 -0.285 0.000 1.086 80 L CA 1.460 56.112 54.840 -0.313 0.000 0.760 80 L CB -0.204 41.621 42.059 -0.391 0.000 0.910 80 L HN 0.019 nan 8.230 nan 0.000 0.437 81 R N -0.456 119.949 120.500 -0.159 0.000 2.235 81 R HA -0.066 4.275 4.340 0.002 0.000 0.213 81 R C 1.941 178.213 176.300 -0.047 0.000 1.059 81 R CA 1.081 57.125 56.100 -0.094 0.000 0.997 81 R CB -0.153 30.119 30.300 -0.045 0.000 0.884 81 R HN 0.532 nan 8.270 nan 0.000 0.462 82 E N -0.119 120.058 120.200 -0.039 0.000 2.216 82 E HA -0.037 4.314 4.350 0.002 0.000 0.192 82 E C 1.392 178.002 176.600 0.018 0.000 0.988 82 E CA 0.748 57.145 56.400 -0.004 0.000 0.834 82 E CB 0.252 29.952 29.700 -0.000 0.000 0.772 82 E HN 0.119 nan 8.360 nan 0.000 0.479 83 S N 0.257 115.963 115.700 0.010 0.000 2.562 83 S HA 0.113 4.584 4.470 0.002 0.000 0.221 83 S C 0.598 175.266 174.600 0.114 0.000 0.975 83 S CA 0.433 58.698 58.200 0.109 0.000 0.918 83 S CB 0.279 63.636 63.200 0.262 0.000 0.772 83 S HN 0.124 nan 8.310 nan 0.000 0.531 84 I N 1.556 122.138 120.570 0.020 0.000 2.476 84 I HA 0.370 4.541 4.170 0.002 0.000 0.281 84 I C 0.134 176.285 176.117 0.057 0.000 1.040 84 I CA -0.627 60.694 61.300 0.035 0.000 1.094 84 I CB 1.661 39.630 38.000 -0.051 0.000 1.219 84 I HN 0.031 nan 8.210 nan 0.000 0.450 85 G N 7.282 116.132 108.800 0.082 0.000 2.348 85 G HA2 0.711 4.672 3.960 0.002 0.000 0.312 85 G HA3 0.711 4.672 3.960 0.002 0.000 0.312 85 G C -0.505 174.469 174.900 0.123 0.000 1.126 85 G CA -0.416 44.739 45.100 0.091 0.000 0.865 85 G HN 0.470 nan 8.290 nan 0.000 0.474 86 I N 2.025 122.686 120.570 0.151 0.000 2.406 86 I HA 0.246 4.417 4.170 0.002 0.000 0.290 86 I C -0.529 175.736 176.117 0.246 0.000 0.999 86 I CA -0.878 60.544 61.300 0.203 0.000 1.124 86 I CB 2.065 40.214 38.000 0.248 0.000 1.289 86 I HN 0.019 nan 8.210 nan 0.000 0.441 87 V N 6.750 126.788 119.914 0.207 0.000 2.370 87 V HA 0.365 4.486 4.120 0.002 0.000 0.283 87 V C 0.046 176.296 176.094 0.259 0.000 1.023 87 V CA -0.461 61.961 62.300 0.205 0.000 0.857 87 V CB 1.116 33.005 31.823 0.110 0.000 0.985 87 V HN 0.441 nan 8.190 nan 0.000 0.443 88 F N 1.837 121.770 119.950 -0.029 0.000 2.403 88 F HA 0.142 4.671 4.527 0.003 0.000 0.320 88 F C 1.745 177.533 175.800 -0.019 0.000 1.176 88 F CA -0.002 57.980 58.000 -0.031 0.000 1.206 88 F CB 0.871 39.841 39.000 -0.050 0.000 1.235 88 F HN 0.518 nan 8.300 nan 0.000 0.565 89 Q N 0.382 120.267 119.800 0.142 0.000 2.020 89 Q HA -0.208 4.134 4.340 0.002 0.000 0.202 89 Q C -0.052 176.078 176.000 0.216 0.000 0.982 89 Q CA 1.365 57.249 55.803 0.136 0.000 0.838 89 Q CB 0.033 28.818 28.738 0.078 0.000 0.899 89 Q HN 0.503 nan 8.270 nan 0.000 0.423 90 D N -0.779 119.733 120.400 0.186 0.000 2.373 90 D HA 0.148 4.789 4.640 0.002 0.000 0.227 90 D C -2.076 174.189 176.300 -0.058 0.000 1.091 90 D CA -2.456 51.602 54.000 0.096 0.000 0.840 90 D CB 1.585 42.470 40.800 0.143 0.000 1.060 90 D HN -0.031 nan 8.370 nan 0.000 0.502 91 P HA -0.089 nan 4.420 nan 0.000 0.219 91 P C 0.679 177.826 177.300 -0.255 0.000 1.146 91 P CA 0.661 63.594 63.100 -0.278 0.000 0.808 91 P CB 0.382 31.843 31.700 -0.398 0.000 0.779 92 D N -0.735 119.534 120.400 -0.219 0.000 2.228 92 D HA -0.149 4.492 4.640 0.002 0.000 0.203 92 D C 1.352 177.542 176.300 -0.183 0.000 0.988 92 D CA 0.962 54.864 54.000 -0.164 0.000 0.864 92 D CB -0.748 39.999 40.800 -0.089 0.000 0.928 92 D HN 0.167 nan 8.370 nan 0.000 0.469 93 N N 0.070 118.669 118.700 -0.168 0.000 2.515 93 N HA -0.065 4.676 4.740 0.002 0.000 0.185 93 N C 1.424 176.654 175.510 -0.467 0.000 1.109 93 N CA 0.373 53.304 53.050 -0.199 0.000 0.903 93 N CB 0.268 38.762 38.487 0.012 0.000 0.969 93 N HN 0.400 nan 8.380 nan 0.000 0.450 94 Q N -0.716 118.776 119.800 -0.514 0.000 2.342 94 Q HA 0.283 4.624 4.340 0.002 0.000 0.261 94 Q C -0.156 175.489 176.000 -0.592 0.000 0.841 94 Q CA -0.031 55.380 55.803 -0.653 0.000 0.969 94 Q CB 0.945 29.322 28.738 -0.602 0.000 1.136 94 Q HN 0.169 nan 8.270 nan 0.000 0.528 95 L N 1.459 122.406 121.223 -0.460 0.000 2.357 95 L HA 0.376 4.717 4.340 0.002 0.000 0.273 95 L C -0.424 176.167 176.870 -0.464 0.000 1.080 95 L CA -0.556 54.043 54.840 -0.402 0.000 0.803 95 L CB 0.616 42.545 42.059 -0.217 0.000 1.174 95 L HN 0.024 nan 8.230 nan 0.000 0.443 96 F N -0.053 119.793 119.950 -0.174 0.000 2.370 96 F HA 0.167 4.695 4.527 0.002 0.000 0.324 96 F C 0.982 176.721 175.800 -0.101 0.000 1.116 96 F CA -0.195 57.705 58.000 -0.167 0.000 1.123 96 F CB 1.254 40.112 39.000 -0.236 0.000 1.238 96 F HN 0.329 nan 8.300 nan 0.000 0.536 97 S N 1.506 117.285 115.700 0.132 0.000 2.405 97 S HA 0.703 5.174 4.470 0.002 0.000 0.291 97 S C -0.338 174.319 174.600 0.096 0.000 1.137 97 S CA -0.092 58.167 58.200 0.098 0.000 1.061 97 S CB -0.685 62.553 63.200 0.062 0.000 1.001 97 S HN 0.829 nan 8.310 nan 0.000 0.507 98 A N 3.453 126.329 122.820 0.094 0.000 2.483 98 A HA 0.721 5.042 4.320 0.002 0.000 0.306 98 A C -0.194 177.428 177.584 0.064 0.000 1.137 98 A CA -0.488 51.589 52.037 0.065 0.000 0.626 98 A CB 0.130 19.150 19.000 0.033 0.000 1.352 98 A HN 1.082 nan 8.150 nan 0.000 0.508 99 S N -0.444 115.291 115.700 0.060 0.000 2.603 99 S HA 0.395 4.866 4.470 0.002 0.000 0.268 99 S C 1.169 175.805 174.600 0.059 0.000 1.317 99 S CA 0.108 58.342 58.200 0.056 0.000 1.012 99 S CB 0.912 64.155 63.200 0.073 0.000 0.926 99 S HN 1.446 nan 8.310 nan 0.000 0.539 100 V N 1.738 121.676 119.914 0.040 0.000 2.282 100 V HA -0.208 3.913 4.120 0.002 0.000 0.249 100 V C 2.009 178.134 176.094 0.050 0.000 1.057 100 V CA 2.493 64.809 62.300 0.026 0.000 1.032 100 V CB -1.418 30.404 31.823 -0.002 0.000 0.645 100 V HN 0.963 nan 8.190 nan 0.000 0.447 101 Y N 0.763 121.062 120.300 -0.003 0.000 2.224 101 Y HA -0.283 4.269 4.550 0.002 0.000 0.289 101 Y C 2.654 178.571 175.900 0.028 0.000 1.146 101 Y CA 2.064 60.169 58.100 0.009 0.000 1.182 101 Y CB -0.124 38.338 38.460 0.002 0.000 0.983 101 Y HN 0.365 nan 8.280 nan 0.000 0.524 102 Q N -0.554 119.325 119.800 0.132 0.000 2.083 102 Q HA -0.194 4.147 4.340 0.002 0.000 0.198 102 Q C 2.034 178.053 176.000 0.032 0.000 0.969 102 Q CA 1.423 57.275 55.803 0.082 0.000 0.838 102 Q CB -0.282 28.509 28.738 0.088 0.000 0.900 102 Q HN 0.526 nan 8.270 nan 0.000 0.436 103 D N 0.527 120.953 120.400 0.044 0.000 2.077 103 D HA -0.142 4.499 4.640 0.002 0.000 0.196 103 D C 1.945 178.301 176.300 0.093 0.000 0.986 103 D CA 1.186 55.249 54.000 0.106 0.000 0.829 103 D CB 0.104 40.975 40.800 0.118 0.000 0.983 103 D HN 0.064 nan 8.370 nan 0.000 0.453 104 V N 1.287 121.191 119.914 -0.017 0.000 2.392 104 V HA -0.231 3.890 4.120 0.002 0.000 0.249 104 V C 2.586 178.620 176.094 -0.099 0.000 1.059 104 V CA 2.178 64.443 62.300 -0.059 0.000 1.051 104 V CB -0.644 31.114 31.823 -0.108 0.000 0.658 104 V HN 0.377 nan 8.190 nan 0.000 0.455 105 S N -1.047 114.522 115.700 -0.220 0.000 2.593 105 S HA -0.029 4.442 4.470 0.002 0.000 0.217 105 S C 1.694 176.252 174.600 -0.071 0.000 0.966 105 S CA 0.306 58.365 58.200 -0.234 0.000 0.914 105 S CB -0.613 62.298 63.200 -0.482 0.000 0.776 105 S HN 0.523 nan 8.310 nan 0.000 0.523 106 F N 3.201 123.082 119.950 -0.114 0.000 2.161 106 F HA 0.082 4.610 4.527 0.001 0.000 0.300 106 F C 2.215 177.983 175.800 -0.053 0.000 1.089 106 F CA 1.300 59.246 58.000 -0.090 0.000 1.282 106 F CB -0.921 38.022 39.000 -0.096 0.000 1.010 106 F HN 0.301 nan 8.300 nan 0.000 0.485 107 G N -0.282 108.512 108.800 -0.009 0.000 2.421 107 G HA2 -0.236 3.725 3.960 0.002 0.000 0.216 107 G HA3 -0.236 3.725 3.960 0.002 0.000 0.216 107 G C 1.812 176.626 174.900 -0.142 0.000 1.171 107 G CA 0.866 45.921 45.100 -0.074 0.000 0.775 107 G HN 0.601 nan 8.290 nan 0.000 0.543 108 A N 0.013 122.766 122.820 -0.111 0.000 1.929 108 A HA 0.148 4.469 4.320 0.002 0.000 0.216 108 A C 2.513 180.024 177.584 -0.122 0.000 1.176 108 A CA 1.516 53.496 52.037 -0.096 0.000 0.628 108 A CB -0.619 18.340 19.000 -0.070 0.000 0.816 108 A HN 0.254 nan 8.150 nan 0.000 0.444 109 V N 0.810 120.628 119.914 -0.160 0.000 2.660 109 V HA -0.231 3.890 4.120 0.002 0.000 0.257 109 V C 0.838 176.827 176.094 -0.174 0.000 1.088 109 V CA 2.117 64.325 62.300 -0.153 0.000 1.106 109 V CB -0.971 30.759 31.823 -0.155 0.000 0.686 109 V HN 0.643 nan 8.190 nan 0.000 0.481 110 N N -0.971 117.592 118.700 -0.229 0.000 2.389 110 N HA 0.322 5.063 4.740 0.002 0.000 0.260 110 N C 0.575 176.009 175.510 -0.128 0.000 1.191 110 N CA 0.103 53.036 53.050 -0.195 0.000 0.885 110 N CB 0.606 38.924 38.487 -0.281 0.000 1.162 110 N HN 0.381 nan 8.380 nan 0.000 0.512 111 M N -0.666 118.874 119.600 -0.099 0.000 2.347 111 M HA 0.200 4.681 4.480 0.002 0.000 0.324 111 M C -0.248 176.022 176.300 -0.049 0.000 1.028 111 M CA -0.143 55.117 55.300 -0.066 0.000 0.988 111 M CB 0.391 32.957 32.600 -0.057 0.000 1.528 111 M HN -0.070 nan 8.290 nan 0.000 0.550 112 K N 2.489 122.858 120.400 -0.052 0.000 4.418 112 K HA -0.150 4.172 4.320 0.002 0.000 0.285 112 K C -1.257 175.327 176.600 -0.027 0.000 0.874 112 K CA 0.290 56.554 56.287 -0.037 0.000 0.844 112 K CB -0.972 31.509 32.500 -0.031 0.000 1.691 112 K HN 0.379 nan 8.250 nan 0.000 0.433 113 L N 1.790 122.997 121.223 -0.027 0.000 2.358 113 L HA 0.534 4.875 4.340 0.002 0.000 0.268 113 L C -1.752 175.111 176.870 -0.011 0.000 1.032 113 L CA -2.421 52.409 54.840 -0.017 0.000 0.805 113 L CB 0.944 42.992 42.059 -0.017 0.000 1.253 113 L HN 0.166 nan 8.230 nan 0.000 0.452 114 P HA -0.017 nan 4.420 nan 0.000 0.266 114 P C 0.175 177.476 177.300 0.003 0.000 1.195 114 P CA -0.065 63.034 63.100 -0.002 0.000 0.768 114 P CB 0.708 32.408 31.700 0.000 0.000 0.838 115 E N 2.447 122.650 120.200 0.006 0.000 2.049 115 E HA -0.273 4.078 4.350 0.002 0.000 0.198 115 E C 0.768 177.382 176.600 0.023 0.000 1.007 115 E CA 2.167 58.576 56.400 0.015 0.000 0.809 115 E CB -0.780 28.929 29.700 0.015 0.000 0.749 115 E HN 0.423 nan 8.360 nan 0.000 0.450 116 D N -0.432 119.978 120.400 0.018 0.000 2.351 116 D HA -0.100 4.541 4.640 0.002 0.000 0.216 116 D C 1.506 177.819 176.300 0.021 0.000 0.968 116 D CA 1.044 55.057 54.000 0.020 0.000 0.899 116 D CB -0.015 40.794 40.800 0.014 0.000 0.907 116 D HN 0.402 nan 8.370 nan 0.000 0.514 117 E N -0.485 119.725 120.200 0.016 0.000 2.190 117 E HA 0.018 4.369 4.350 0.002 0.000 0.191 117 E C 1.873 178.482 176.600 0.015 0.000 0.978 117 E CA 0.166 56.574 56.400 0.013 0.000 0.839 117 E CB 0.220 29.923 29.700 0.005 0.000 0.787 117 E HN 0.251 nan 8.360 nan 0.000 0.473 118 I N 0.660 121.240 120.570 0.017 0.000 2.179 118 I HA -0.302 3.869 4.170 0.002 0.000 0.242 118 I C 2.429 178.577 176.117 0.052 0.000 1.088 118 I CA 1.121 62.432 61.300 0.020 0.000 1.357 118 I CB -0.274 37.738 38.000 0.020 0.000 1.051 118 I HN 0.043 nan 8.210 nan 0.000 0.409 119 R N 0.846 121.391 120.500 0.075 0.000 2.094 119 R HA -0.195 4.146 4.340 0.002 0.000 0.239 119 R C 2.401 178.752 176.300 0.085 0.000 1.137 119 R CA 1.551 57.716 56.100 0.108 0.000 0.943 119 R CB -0.333 30.012 30.300 0.075 0.000 0.850 119 R HN 0.342 nan 8.270 nan 0.000 0.433 120 K N 0.299 120.730 120.400 0.051 0.000 2.002 120 K HA -0.126 4.195 4.320 0.002 0.000 0.209 120 K C 2.246 178.867 176.600 0.035 0.000 1.048 120 K CA 1.245 57.556 56.287 0.040 0.000 0.930 120 K CB -0.125 32.391 32.500 0.026 0.000 0.714 120 K HN 0.140 nan 8.250 nan 0.000 0.438 121 R N 0.385 120.900 120.500 0.024 0.000 2.112 121 R HA -0.171 4.170 4.340 0.002 0.000 0.242 121 R C 2.314 178.619 176.300 0.007 0.000 1.137 121 R CA 1.775 57.882 56.100 0.011 0.000 0.944 121 R CB -0.584 29.716 30.300 -0.001 0.000 0.857 121 R HN 0.066 nan 8.270 nan 0.000 0.435 122 V N 1.272 121.190 119.914 0.007 0.000 2.379 122 V HA -0.192 3.929 4.120 0.002 0.000 0.245 122 V C 1.645 177.764 176.094 0.041 0.000 1.044 122 V CA 1.820 64.104 62.300 -0.026 0.000 1.036 122 V CB -0.431 31.292 31.823 -0.167 0.000 0.664 122 V HN 0.262 nan 8.190 nan 0.000 0.453 123 D N 0.328 120.789 120.400 0.102 0.000 2.117 123 D HA -0.162 4.479 4.640 0.002 0.000 0.197 123 D C 1.998 178.333 176.300 0.058 0.000 0.987 123 D CA 1.535 55.595 54.000 0.099 0.000 0.829 123 D CB -0.485 40.371 40.800 0.094 0.000 0.961 123 D HN 0.549 nan 8.370 nan 0.000 0.460 124 N N 0.435 119.160 118.700 0.043 0.000 2.142 124 N HA -0.097 4.644 4.740 0.002 0.000 0.186 124 N C 1.865 177.390 175.510 0.026 0.000 1.023 124 N CA 0.918 53.987 53.050 0.032 0.000 0.852 124 N CB 0.012 38.514 38.487 0.025 0.000 0.998 124 N HN 0.069 nan 8.380 nan 0.000 0.424 125 A N 1.284 124.115 122.820 0.019 0.000 1.908 125 A HA -0.136 4.185 4.320 0.002 0.000 0.218 125 A C 2.101 179.693 177.584 0.013 0.000 1.181 125 A CA 1.231 53.274 52.037 0.010 0.000 0.627 125 A CB -0.703 18.293 19.000 -0.006 0.000 0.818 125 A HN 0.189 nan 8.150 nan 0.000 0.445 126 L N -1.157 120.079 121.223 0.021 0.000 2.131 126 L HA -0.088 4.253 4.340 0.002 0.000 0.206 126 L C 2.539 179.429 176.870 0.034 0.000 1.087 126 L CA 1.617 56.471 54.840 0.024 0.000 0.767 126 L CB -0.387 41.697 42.059 0.041 0.000 0.917 126 L HN 0.403 nan 8.230 nan 0.000 0.441 127 K N 0.667 121.092 120.400 0.042 0.000 2.025 127 K HA -0.189 4.132 4.320 0.002 0.000 0.207 127 K C 2.310 178.934 176.600 0.039 0.000 1.049 127 K CA 1.272 57.586 56.287 0.046 0.000 0.933 127 K CB 0.017 32.542 32.500 0.043 0.000 0.714 127 K HN 0.018 nan 8.250 nan 0.000 0.438 128 R N -0.124 120.395 120.500 0.031 0.000 2.241 128 R HA -0.059 4.282 4.340 0.002 0.000 0.224 128 R C 1.122 177.438 176.300 0.027 0.000 1.101 128 R CA 1.754 57.870 56.100 0.028 0.000 0.995 128 R CB 0.085 30.399 30.300 0.024 0.000 0.870 128 R HN 0.387 nan 8.270 nan 0.000 0.463 129 T N -4.952 109.618 114.554 0.025 0.000 3.044 129 T HA 0.262 4.613 4.350 0.002 0.000 0.260 129 T C 1.031 175.751 174.700 0.033 0.000 1.019 129 T CA 0.169 62.282 62.100 0.022 0.000 0.921 129 T CB 1.168 70.041 68.868 0.009 0.000 1.053 129 T HN 0.231 nan 8.240 nan 0.000 0.533 130 G N 2.851 111.680 108.800 0.049 0.000 2.147 130 G HA2 -0.247 3.714 3.960 0.002 0.000 0.244 130 G HA3 -0.247 3.714 3.960 0.002 0.000 0.244 130 G C 0.418 175.392 174.900 0.123 0.000 1.005 130 G CA 0.340 45.491 45.100 0.085 0.000 0.713 130 G HN 1.032 nan 8.290 nan 0.000 0.515 131 I N -3.863 116.729 120.570 0.037 0.000 3.833 131 I HA 0.444 4.615 4.170 0.002 0.000 0.328 131 I C 1.379 177.414 176.117 -0.137 0.000 1.554 131 I CA -0.210 61.020 61.300 -0.117 0.000 1.116 131 I CB 0.050 37.974 38.000 -0.127 0.000 1.182 131 I HN 0.093 nan 8.210 nan 0.000 0.459 132 E N 2.341 122.553 120.200 0.021 0.000 2.049 132 E HA -0.285 4.066 4.350 0.002 0.000 0.198 132 E C 1.702 178.316 176.600 0.025 0.000 1.007 132 E CA 2.145 58.574 56.400 0.048 0.000 0.809 132 E CB -0.491 29.266 29.700 0.095 0.000 0.749 132 E HN 0.785 nan 8.360 nan 0.000 0.450 133 H N 0.428 119.511 119.070 0.022 0.000 2.539 133 H HA -0.099 4.458 4.556 0.002 0.000 0.292 133 H C 1.482 176.818 175.328 0.015 0.000 1.069 133 H CA 0.856 56.913 56.048 0.015 0.000 1.244 133 H CB -0.296 29.472 29.762 0.010 0.000 1.365 133 H HN 0.213 nan 8.280 nan 0.000 0.575 134 L N -0.000 121.028 121.223 -0.324 0.000 2.808 134 L HA 0.191 4.532 4.340 0.002 0.000 0.246 134 L C 2.333 179.156 176.870 -0.079 0.000 1.153 134 L CA -0.200 54.511 54.840 -0.215 0.000 0.956 134 L CB 0.193 42.071 42.059 -0.301 0.000 1.270 134 L HN -0.004 nan 8.230 nan 0.000 0.528 135 K N 1.097 121.481 120.400 -0.027 0.000 2.127 135 K HA -0.252 4.069 4.320 0.002 0.000 0.212 135 K C 0.811 177.451 176.600 0.066 0.000 1.050 135 K CA 2.188 58.511 56.287 0.059 0.000 0.929 135 K CB 0.118 32.650 32.500 0.054 0.000 0.715 135 K HN 0.348 nan 8.250 nan 0.000 0.457 136 D N -0.210 120.200 120.400 0.016 0.000 2.398 136 D HA 0.032 4.673 4.640 0.002 0.000 0.210 136 D C -0.313 175.987 176.300 -0.000 0.000 1.094 136 D CA 0.184 54.191 54.000 0.012 0.000 0.839 136 D CB 0.441 41.236 40.800 -0.008 0.000 0.963 136 D HN 0.169 nan 8.370 nan 0.000 0.506 137 K N 2.085 122.475 120.400 -0.018 0.000 2.270 137 K HA 0.262 4.583 4.320 0.002 0.000 0.276 137 K C -2.535 174.031 176.600 -0.057 0.000 1.023 137 K CA -1.547 54.713 56.287 -0.046 0.000 0.955 137 K CB 0.722 33.185 32.500 -0.062 0.000 0.975 137 K HN -0.129 nan 8.250 nan 0.000 0.471 138 P HA -0.030 nan 4.420 nan 0.000 0.271 138 P C 0.762 177.969 177.300 -0.155 0.000 1.216 138 P CA -0.085 62.947 63.100 -0.112 0.000 0.771 138 P CB 0.589 32.156 31.700 -0.221 0.000 0.864 139 T N 0.456 114.977 114.554 -0.055 0.000 2.665 139 T HA -0.297 4.054 4.350 0.002 0.000 0.268 139 T C 1.547 176.208 174.700 -0.065 0.000 1.035 139 T CA 2.066 64.137 62.100 -0.049 0.000 1.151 139 T CB -1.710 67.151 68.868 -0.012 0.000 0.862 139 T HN 0.618 nan 8.240 nan 0.000 0.438 140 H N 0.038 119.098 119.070 -0.017 0.000 2.518 140 H HA 0.032 4.589 4.556 0.002 0.000 0.294 140 H C 1.681 177.006 175.328 -0.005 0.000 1.083 140 H CA 0.995 57.035 56.048 -0.014 0.000 1.264 140 H CB -1.322 28.435 29.762 -0.008 0.000 1.370 140 H HN 0.483 nan 8.280 nan 0.000 0.560 141 C N 0.940 119.988 119.300 -0.420 0.000 2.696 141 C HA 0.297 4.758 4.460 0.002 0.000 0.264 141 C C 0.939 175.869 174.990 -0.099 0.000 1.288 141 C CA -0.605 58.263 59.018 -0.250 0.000 1.717 141 C CB -1.024 26.533 27.740 -0.305 0.000 1.893 141 C HN 0.453 nan 8.230 nan 0.000 0.577 142 L N 1.707 122.883 121.223 -0.079 0.000 2.418 142 L HA 0.288 4.629 4.340 0.002 0.000 0.265 142 L C 0.935 177.805 176.870 0.001 0.000 1.143 142 L CA 0.096 54.912 54.840 -0.040 0.000 0.809 142 L CB 0.629 42.655 42.059 -0.055 0.000 1.124 142 L HN 0.248 nan 8.230 nan 0.000 0.456 143 S N 0.642 116.357 115.700 0.026 0.000 2.584 143 S HA 0.006 4.477 4.470 0.002 0.000 0.270 143 S C 0.923 175.581 174.600 0.095 0.000 1.346 143 S CA -0.317 57.927 58.200 0.073 0.000 1.018 143 S CB 0.451 63.698 63.200 0.079 0.000 0.899 143 S HN 0.552 nan 8.310 nan 0.000 0.542 144 F N 2.297 122.247 119.950 0.000 0.000 2.065 144 F HA -0.005 4.522 4.527 0.001 0.000 0.298 144 F C 2.415 178.213 175.800 -0.003 0.000 1.112 144 F CA 2.352 60.351 58.000 -0.001 0.000 1.212 144 F CB -1.073 37.927 39.000 0.001 0.000 0.975 144 F HN 0.794 nan 8.300 nan 0.000 0.476 145 G N -0.859 108.114 108.800 0.289 0.000 2.469 145 G HA2 -0.313 3.648 3.960 0.002 0.000 0.219 145 G HA3 -0.313 3.648 3.960 0.002 0.000 0.219 145 G C 1.455 176.390 174.900 0.058 0.000 1.150 145 G CA 1.015 46.217 45.100 0.169 0.000 0.763 145 G HN 0.449 nan 8.290 nan 0.000 0.561 146 Q N -0.031 119.790 119.800 0.036 0.000 2.050 146 Q HA -0.034 4.307 4.340 0.002 0.000 0.202 146 Q C 2.678 178.645 176.000 -0.054 0.000 0.980 146 Q CA 1.375 57.174 55.803 -0.006 0.000 0.840 146 Q CB -0.126 28.607 28.738 -0.008 0.000 0.898 146 Q HN 0.408 nan 8.270 nan 0.000 0.424 147 K N 0.534 120.880 120.400 -0.091 0.000 2.074 147 K HA -0.244 4.077 4.320 0.002 0.000 0.209 147 K C 2.077 178.576 176.600 -0.168 0.000 1.048 147 K CA 1.485 57.679 56.287 -0.154 0.000 0.926 147 K CB -0.117 32.238 32.500 -0.243 0.000 0.713 147 K HN -0.051 nan 8.250 nan 0.000 0.444 148 K N 1.101 121.396 120.400 -0.174 0.000 2.057 148 K HA -0.097 4.224 4.320 0.002 0.000 0.206 148 K C 1.972 178.536 176.600 -0.059 0.000 1.050 148 K CA 1.213 57.424 56.287 -0.127 0.000 0.935 148 K CB 0.057 32.522 32.500 -0.057 0.000 0.715 148 K HN 0.028 nan 8.250 nan 0.000 0.439 149 R N -0.438 120.039 120.500 -0.038 0.000 2.105 149 R HA -0.098 4.243 4.340 0.002 0.000 0.239 149 R C 2.081 178.360 176.300 -0.036 0.000 1.135 149 R CA 1.402 57.488 56.100 -0.023 0.000 0.967 149 R CB -0.273 30.020 30.300 -0.011 0.000 0.861 149 R HN 0.045 nan 8.270 nan 0.000 0.442 150 V N 0.616 120.496 119.914 -0.056 0.000 2.453 150 V HA -0.189 3.932 4.120 0.002 0.000 0.247 150 V C 2.377 178.436 176.094 -0.058 0.000 1.048 150 V CA 1.798 64.063 62.300 -0.058 0.000 1.049 150 V CB -0.577 31.205 31.823 -0.068 0.000 0.672 150 V HN 0.393 nan 8.190 nan 0.000 0.457 151 A N 0.216 122.989 122.820 -0.077 0.000 1.883 151 A HA -0.199 4.122 4.320 0.002 0.000 0.217 151 A C 2.187 179.751 177.584 -0.033 0.000 1.186 151 A CA 2.058 54.049 52.037 -0.077 0.000 0.624 151 A CB -0.555 18.388 19.000 -0.095 0.000 0.822 151 A HN 0.483 nan 8.150 nan 0.000 0.444 152 I N -0.250 120.309 120.570 -0.018 0.000 2.142 152 I HA -0.295 3.876 4.170 0.002 0.000 0.240 152 I C 3.002 179.122 176.117 0.004 0.000 1.078 152 I CA 1.139 62.442 61.300 0.006 0.000 1.343 152 I CB -0.379 37.627 38.000 0.011 0.000 1.046 152 I HN 0.358 nan 8.210 nan 0.000 0.405 153 A N 0.850 123.666 122.820 -0.007 0.000 1.948 153 A HA -0.194 4.127 4.320 0.002 0.000 0.220 153 A C 2.412 179.990 177.584 -0.009 0.000 1.177 153 A CA 2.083 54.115 52.037 -0.008 0.000 0.636 153 A CB -1.511 17.479 19.000 -0.017 0.000 0.815 153 A HN 0.506 nan 8.150 nan 0.000 0.449 154 G N -1.081 107.713 108.800 -0.010 0.000 2.422 154 G HA2 -0.044 3.917 3.960 0.002 0.000 0.218 154 G HA3 -0.044 3.917 3.960 0.002 0.000 0.218 154 G C 1.464 176.375 174.900 0.019 0.000 1.140 154 G CA 1.155 46.259 45.100 0.006 0.000 0.775 154 G HN 0.334 nan 8.290 nan 0.000 0.545 155 V N 0.748 120.673 119.914 0.018 0.000 2.407 155 V HA 0.006 4.127 4.120 0.002 0.000 0.245 155 V C 2.862 178.973 176.094 0.029 0.000 1.041 155 V CA 0.917 63.236 62.300 0.031 0.000 1.040 155 V CB -0.233 31.615 31.823 0.042 0.000 0.671 155 V HN 0.336 nan 8.190 nan 0.000 0.455 156 L N -0.415 120.822 121.223 0.022 0.000 2.081 156 L HA -0.199 4.142 4.340 0.002 0.000 0.212 156 L C 2.515 179.393 176.870 0.013 0.000 1.080 156 L CA 1.192 56.044 54.840 0.020 0.000 0.754 156 L CB -0.847 41.222 42.059 0.017 0.000 0.893 156 L HN 0.203 nan 8.230 nan 0.000 0.433 157 V N 0.126 120.042 119.914 0.005 0.000 2.428 157 V HA -0.334 3.787 4.120 0.002 0.000 0.255 157 V C 2.366 178.460 176.094 -0.001 0.000 1.080 157 V CA 1.849 64.146 62.300 -0.005 0.000 1.083 157 V CB -0.408 31.403 31.823 -0.019 0.000 0.665 157 V HN 0.472 nan 8.190 nan 0.000 0.461 158 M N -1.130 118.476 119.600 0.009 0.000 2.561 158 M HA 0.131 4.612 4.480 0.002 0.000 0.238 158 M C 0.571 176.881 176.300 0.016 0.000 1.131 158 M CA 0.409 55.715 55.300 0.010 0.000 1.046 158 M CB -0.638 31.974 32.600 0.018 0.000 1.532 158 M HN 0.441 nan 8.290 nan 0.000 0.497 159 E N 1.013 121.224 120.200 0.019 0.000 2.230 159 E HA -0.142 4.209 4.350 0.002 0.000 0.206 159 E C -2.124 174.496 176.600 0.034 0.000 1.309 159 E CA -0.169 56.245 56.400 0.023 0.000 0.697 159 E CB -1.666 28.044 29.700 0.017 0.000 1.146 159 E HN 0.401 nan 8.360 nan 0.000 0.363 160 P HA -0.017 nan 4.420 nan 0.000 0.272 160 P C 0.589 177.929 177.300 0.068 0.000 1.240 160 P CA -0.119 63.018 63.100 0.062 0.000 0.791 160 P CB 0.803 32.543 31.700 0.067 0.000 0.978 161 K N -0.208 120.251 120.400 0.098 0.000 2.186 161 K HA 0.135 4.457 4.320 0.002 0.000 0.202 161 K C 0.495 177.142 176.600 0.077 0.000 1.052 161 K CA 0.723 57.057 56.287 0.078 0.000 0.965 161 K CB 0.012 32.565 32.500 0.087 0.000 0.746 161 K HN 0.265 nan 8.250 nan 0.000 0.457 162 V N 2.040 122.027 119.914 0.121 0.000 2.680 162 V HA 0.300 4.421 4.120 0.002 0.000 0.309 162 V C -0.973 175.182 176.094 0.101 0.000 1.052 162 V CA -1.066 61.298 62.300 0.106 0.000 0.908 162 V CB 2.050 33.957 31.823 0.139 0.000 1.001 162 V HN 0.013 nan 8.190 nan 0.000 0.431 163 L N 5.461 126.742 121.223 0.097 0.000 2.333 163 L HA 0.670 5.011 4.340 0.002 0.000 0.280 163 L C -0.771 176.182 176.870 0.140 0.000 1.004 163 L CA 0.106 55.010 54.840 0.106 0.000 0.820 163 L CB 1.259 43.370 42.059 0.086 0.000 1.247 163 L HN 0.562 nan 8.230 nan 0.000 0.416 164 I N 5.920 126.593 120.570 0.172 0.000 2.389 164 I HA 0.378 4.549 4.170 0.002 0.000 0.288 164 I C -1.129 175.106 176.117 0.196 0.000 0.999 164 I CA -0.503 60.950 61.300 0.256 0.000 1.129 164 I CB 1.600 39.808 38.000 0.348 0.000 1.288 164 I HN 0.438 nan 8.210 nan 0.000 0.444 165 L N 6.004 127.328 121.223 0.168 0.000 2.313 165 L HA 0.416 4.757 4.340 0.002 0.000 0.283 165 L C -0.314 176.549 176.870 -0.010 0.000 1.013 165 L CA -0.430 54.458 54.840 0.081 0.000 0.816 165 L CB 1.297 43.397 42.059 0.068 0.000 1.236 165 L HN 0.401 nan 8.230 nan 0.000 0.419 166 D N 3.081 123.443 120.400 -0.063 0.000 2.347 166 D HA 0.161 4.802 4.640 0.002 0.000 0.235 166 D C 0.127 176.368 176.300 -0.099 0.000 1.149 166 D CA -0.196 53.703 54.000 -0.168 0.000 0.850 166 D CB 0.663 41.336 40.800 -0.212 0.000 1.061 166 D HN 0.483 nan 8.370 nan 0.000 0.487 167 E N 4.027 124.149 120.200 -0.130 0.000 2.246 167 E HA -0.168 4.183 4.350 0.002 0.000 0.173 167 E C -1.826 174.740 176.600 -0.056 0.000 1.532 167 E CA 0.216 56.544 56.400 -0.118 0.000 0.672 167 E CB -0.231 29.403 29.700 -0.110 0.000 1.078 167 E HN 0.422 nan 8.360 nan 0.000 0.338 168 P HA -0.089 nan 4.420 nan 0.000 0.242 168 P C 0.848 178.146 177.300 -0.003 0.000 1.197 168 P CA 1.328 64.431 63.100 0.006 0.000 0.765 168 P CB 0.053 31.754 31.700 0.001 0.000 0.936 169 T N -3.910 110.611 114.554 -0.054 0.000 3.081 169 T HA 0.328 4.679 4.350 0.002 0.000 0.250 169 T C 0.979 175.639 174.700 -0.067 0.000 1.100 169 T CA -0.162 61.898 62.100 -0.066 0.000 1.038 169 T CB -0.426 68.378 68.868 -0.106 0.000 0.962 169 T HN 0.046 nan 8.240 nan 0.000 0.516 170 A N 0.675 123.471 122.820 -0.039 0.000 2.520 170 A HA 0.529 4.850 4.320 0.002 0.000 0.245 170 A C 1.690 179.085 177.584 -0.315 0.000 1.072 170 A CA 0.226 52.218 52.037 -0.076 0.000 0.761 170 A CB -1.112 17.914 19.000 0.043 0.000 1.004 170 A HN 1.504 nan 8.150 nan 0.000 0.499 171 G N 0.778 109.274 108.800 -0.507 0.000 2.155 171 G HA2 -0.198 3.763 3.960 0.002 0.000 0.257 171 G HA3 -0.198 3.763 3.960 0.002 0.000 0.257 171 G C -0.133 174.459 174.900 -0.513 0.000 0.983 171 G CA 0.671 45.237 45.100 -0.890 0.000 0.676 171 G HN 0.978 nan 8.290 nan 0.000 0.528 172 L N 1.336 122.405 121.223 -0.257 0.000 2.410 172 L HA 0.414 4.755 4.340 0.002 0.000 0.270 172 L C 0.124 176.946 176.870 -0.080 0.000 0.983 172 L CA -1.321 53.444 54.840 -0.126 0.000 0.822 172 L CB 1.659 43.683 42.059 -0.058 0.000 1.285 172 L HN 0.289 nan 8.230 nan 0.000 0.409 173 D N 1.908 122.275 120.400 -0.055 0.000 2.361 173 D HA 0.059 4.700 4.640 0.002 0.000 0.239 173 D C -2.133 174.154 176.300 -0.021 0.000 1.200 173 D CA -1.326 52.654 54.000 -0.034 0.000 0.915 173 D CB 0.798 41.585 40.800 -0.023 0.000 1.170 173 D HN 0.209 nan 8.370 nan 0.000 0.444 174 P HA -0.120 nan 4.420 nan 0.000 0.216 174 P C 1.473 178.778 177.300 0.009 0.000 1.150 174 P CA 1.057 64.157 63.100 0.000 0.000 0.837 174 P CB 0.062 31.766 31.700 0.007 0.000 0.786 175 M N -0.756 118.850 119.600 0.010 0.000 2.200 175 M HA 0.061 4.542 4.480 0.002 0.000 0.265 175 M C 2.132 178.434 176.300 0.004 0.000 1.066 175 M CA 1.340 56.650 55.300 0.016 0.000 1.127 175 M CB -2.072 30.539 32.600 0.017 0.000 1.379 175 M HN -0.078 nan 8.290 nan 0.000 0.420 176 G N -0.768 108.030 108.800 -0.002 0.000 2.469 176 G HA2 -0.165 3.796 3.960 0.002 0.000 0.219 176 G HA3 -0.165 3.796 3.960 0.002 0.000 0.219 176 G C 1.591 176.479 174.900 -0.020 0.000 1.150 176 G CA 1.258 46.356 45.100 -0.004 0.000 0.763 176 G HN 0.371 nan 8.290 nan 0.000 0.561 177 V N 1.818 121.714 119.914 -0.030 0.000 2.295 177 V HA -0.206 3.916 4.120 0.002 0.000 0.246 177 V C 3.283 179.308 176.094 -0.116 0.000 1.049 177 V CA 2.443 64.710 62.300 -0.055 0.000 1.024 177 V CB -0.633 31.166 31.823 -0.039 0.000 0.648 177 V HN 0.629 nan 8.190 nan 0.000 0.447 178 S N -0.567 115.084 115.700 -0.081 0.000 2.399 178 S HA -0.202 4.269 4.470 0.002 0.000 0.231 178 S C 1.824 176.312 174.600 -0.186 0.000 1.022 178 S CA 1.250 59.359 58.200 -0.151 0.000 0.983 178 S CB -0.403 62.855 63.200 0.096 0.000 0.803 178 S HN 0.604 nan 8.310 nan 0.000 0.480 179 E N 1.408 121.560 120.200 -0.080 0.000 2.031 179 E HA -0.041 4.310 4.350 0.002 0.000 0.193 179 E C 2.066 178.615 176.600 -0.085 0.000 0.994 179 E CA 1.030 57.398 56.400 -0.055 0.000 0.800 179 E CB -0.507 29.186 29.700 -0.011 0.000 0.752 179 E HN 0.538 nan 8.360 nan 0.000 0.447 180 I N 0.706 121.225 120.570 -0.085 0.000 2.208 180 I HA -0.275 3.896 4.170 0.002 0.000 0.245 180 I C 2.133 178.163 176.117 -0.144 0.000 1.097 180 I CA 0.957 62.211 61.300 -0.076 0.000 1.363 180 I CB -0.020 37.961 38.000 -0.032 0.000 1.051 180 I HN 0.117 nan 8.210 nan 0.000 0.413 181 M N 0.341 119.764 119.600 -0.294 0.000 2.117 181 M HA -0.232 4.249 4.480 0.002 0.000 0.262 181 M C 2.202 178.272 176.300 -0.384 0.000 1.065 181 M CA 1.610 56.633 55.300 -0.461 0.000 1.114 181 M CB -1.346 30.668 32.600 -0.976 0.000 1.361 181 M HN 0.244 nan 8.290 nan 0.000 0.408 182 K N 0.583 120.772 120.400 -0.353 0.000 2.148 182 K HA -0.158 4.163 4.320 0.002 0.000 0.204 182 K C 2.053 178.641 176.600 -0.020 0.000 1.050 182 K CA 0.923 57.166 56.287 -0.074 0.000 0.942 182 K CB -0.275 32.237 32.500 0.021 0.000 0.724 182 K HN 0.211 nan 8.250 nan 0.000 0.446 183 L N 1.643 122.841 121.223 -0.041 0.000 2.046 183 L HA -0.124 4.217 4.340 0.002 0.000 0.208 183 L C 2.076 178.947 176.870 0.002 0.000 1.077 183 L CA 1.404 56.239 54.840 -0.008 0.000 0.747 183 L CB -0.182 41.871 42.059 -0.009 0.000 0.896 183 L HN 0.203 nan 8.230 nan 0.000 0.432 184 L N -1.920 119.295 121.223 -0.013 0.000 2.141 184 L HA -0.150 4.192 4.340 0.002 0.000 0.209 184 L C 2.385 179.275 176.870 0.034 0.000 1.094 184 L CA 0.590 55.437 54.840 0.011 0.000 0.763 184 L CB -0.518 41.543 42.059 0.005 0.000 0.908 184 L HN 0.101 nan 8.230 nan 0.000 0.437 185 V N -0.533 119.407 119.914 0.044 0.000 2.307 185 V HA -0.199 3.922 4.120 0.002 0.000 0.245 185 V C 2.546 178.676 176.094 0.060 0.000 1.045 185 V CA 1.458 63.804 62.300 0.078 0.000 1.024 185 V CB -0.330 31.575 31.823 0.137 0.000 0.651 185 V HN 0.387 nan 8.190 nan 0.000 0.449 186 E N 0.386 120.617 120.200 0.051 0.000 2.058 186 E HA -0.263 4.088 4.350 0.002 0.000 0.194 186 E C 2.226 178.847 176.600 0.035 0.000 0.997 186 E CA 2.105 58.530 56.400 0.042 0.000 0.801 186 E CB -0.577 29.145 29.700 0.037 0.000 0.746 186 E HN 0.779 nan 8.360 nan 0.000 0.450 187 M N -0.174 119.446 119.600 0.032 0.000 2.296 187 M HA -0.111 4.370 4.480 0.002 0.000 0.265 187 M C 2.196 178.514 176.300 0.031 0.000 1.064 187 M CA 1.746 57.064 55.300 0.030 0.000 1.109 187 M CB -0.299 32.318 32.600 0.028 0.000 1.396 187 M HN -0.051 nan 8.290 nan 0.000 0.430 188 Q N 1.347 121.168 119.800 0.036 0.000 2.119 188 Q HA -0.120 4.221 4.340 0.002 0.000 0.201 188 Q C 1.793 177.811 176.000 0.029 0.000 0.972 188 Q CA 1.468 57.292 55.803 0.035 0.000 0.847 188 Q CB 0.038 28.802 28.738 0.043 0.000 0.903 188 Q HN 0.640 nan 8.270 nan 0.000 0.433 189 K N 0.405 120.824 120.400 0.031 0.000 2.097 189 K HA -0.183 4.138 4.320 0.002 0.000 0.206 189 K C 1.957 178.569 176.600 0.021 0.000 1.049 189 K CA 1.661 57.963 56.287 0.026 0.000 0.933 189 K CB -0.010 32.507 32.500 0.029 0.000 0.717 189 K HN 0.496 nan 8.250 nan 0.000 0.442 190 E N 0.292 120.506 120.200 0.022 0.000 2.340 190 E HA -0.055 4.297 4.350 0.002 0.000 0.194 190 E C 1.709 178.320 176.600 0.017 0.000 0.996 190 E CA 0.529 56.941 56.400 0.019 0.000 0.869 190 E CB 0.137 29.849 29.700 0.021 0.000 0.835 190 E HN 0.247 nan 8.360 nan 0.000 0.493 191 L N -0.391 120.843 121.223 0.019 0.000 2.642 191 L HA 0.328 4.669 4.340 0.002 0.000 0.233 191 L C 1.517 178.396 176.870 0.014 0.000 1.077 191 L CA 0.412 55.262 54.840 0.017 0.000 0.879 191 L CB 0.582 42.654 42.059 0.021 0.000 1.151 191 L HN 0.391 nan 8.230 nan 0.000 0.495 192 G N 1.437 110.245 108.800 0.015 0.000 2.184 192 G HA2 -0.337 3.624 3.960 0.002 0.000 0.264 192 G HA3 -0.337 3.624 3.960 0.002 0.000 0.264 192 G C 0.412 175.318 174.900 0.011 0.000 0.975 192 G CA 0.380 45.486 45.100 0.009 0.000 0.642 192 G HN 0.313 nan 8.290 nan 0.000 0.536 193 I N 2.086 122.668 120.570 0.019 0.000 2.775 193 I HA 0.225 4.396 4.170 0.002 0.000 0.290 193 I C 0.779 176.914 176.117 0.030 0.000 1.203 193 I CA 0.478 61.794 61.300 0.026 0.000 1.433 193 I CB 0.542 38.563 38.000 0.035 0.000 1.354 193 I HN 0.141 nan 8.210 nan 0.000 0.579 194 T N 8.068 122.639 114.554 0.029 0.000 2.856 194 T HA 0.421 4.773 4.350 0.002 0.000 0.292 194 T C -0.061 174.673 174.700 0.056 0.000 0.980 194 T CA -0.323 61.797 62.100 0.033 0.000 1.091 194 T CB 0.791 69.664 68.868 0.009 0.000 0.936 194 T HN 0.224 nan 8.240 nan 0.000 0.503 195 I N 4.162 124.775 120.570 0.072 0.000 2.389 195 I HA 0.449 4.620 4.170 0.002 0.000 0.288 195 I C -0.215 175.977 176.117 0.125 0.000 0.999 195 I CA -0.780 60.578 61.300 0.096 0.000 1.129 195 I CB 1.226 39.281 38.000 0.092 0.000 1.288 195 I HN 0.576 nan 8.210 nan 0.000 0.444 196 I N 7.043 127.709 120.570 0.161 0.000 2.418 196 I HA 0.477 4.649 4.170 0.002 0.000 0.287 196 I C -0.318 176.003 176.117 0.340 0.000 1.008 196 I CA -0.449 60.993 61.300 0.237 0.000 1.104 196 I CB 2.097 40.210 38.000 0.188 0.000 1.264 196 I HN 0.342 nan 8.210 nan 0.000 0.438 197 I N 5.227 125.992 120.570 0.325 0.000 2.474 197 I HA 0.591 4.762 4.170 0.002 0.000 0.294 197 I C 0.052 176.304 176.117 0.226 0.000 1.005 197 I CA -0.550 60.887 61.300 0.229 0.000 1.113 197 I CB 2.055 40.139 38.000 0.141 0.000 1.289 197 I HN 0.603 nan 8.210 nan 0.000 0.436 198 A N 4.325 127.119 122.820 -0.044 0.000 2.271 198 A HA 0.786 5.107 4.320 0.002 0.000 0.317 198 A C -0.353 177.141 177.584 -0.149 0.000 1.245 198 A CA -0.365 51.530 52.037 -0.236 0.000 0.857 198 A CB 1.230 19.738 19.000 -0.820 0.000 1.175 198 A HN 0.653 nan 8.150 nan 0.000 0.512 199 T N 0.592 115.103 114.554 -0.072 0.000 2.840 199 T HA 0.416 4.767 4.350 0.002 0.000 0.317 199 T C 0.265 174.930 174.700 -0.060 0.000 1.401 199 T CA -0.284 61.738 62.100 -0.130 0.000 1.028 199 T CB 0.841 69.633 68.868 -0.128 0.000 1.317 199 T HN 0.807 nan 8.240 nan 0.000 0.495 200 H N 0.921 119.991 119.070 -0.001 0.000 2.586 200 H HA 0.279 4.836 4.556 0.000 0.000 0.273 200 H C -0.153 175.176 175.328 0.002 0.000 0.997 200 H CA -0.335 55.718 56.048 0.008 0.000 1.177 200 H CB 0.342 30.102 29.762 -0.003 0.000 1.471 200 H HN 0.459 nan 8.280 nan 0.000 0.538 201 D N 2.106 122.443 120.400 -0.105 0.000 2.295 201 D HA 0.126 4.768 4.640 0.002 0.000 0.248 201 D C 1.293 177.563 176.300 -0.050 0.000 1.154 201 D CA -0.551 53.423 54.000 -0.044 0.000 0.857 201 D CB 0.738 41.478 40.800 -0.100 0.000 1.117 201 D HN 0.509 nan 8.370 nan 0.000 0.468 202 I N -0.002 120.514 120.570 -0.089 0.000 4.082 202 I HA 0.318 4.489 4.170 0.002 0.000 0.337 202 I C 0.261 176.159 176.117 -0.366 0.000 1.352 202 I CA -0.331 60.807 61.300 -0.269 0.000 1.097 202 I CB 0.514 38.332 38.000 -0.303 0.000 1.048 202 I HN 0.157 nan 8.210 nan 0.000 0.393 203 D N 1.685 121.977 120.400 -0.181 0.000 2.414 203 D HA 0.190 4.831 4.640 0.002 0.000 0.237 203 D C 2.094 178.348 176.300 -0.078 0.000 0.975 203 D CA 1.200 55.117 54.000 -0.139 0.000 0.917 203 D CB 0.765 41.522 40.800 -0.072 0.000 1.061 203 D HN 0.388 nan 8.370 nan 0.000 0.480 204 I N 0.259 120.818 120.570 -0.017 0.000 2.681 204 I HA -0.111 4.060 4.170 0.002 0.000 0.247 204 I C 2.393 178.602 176.117 0.154 0.000 1.091 204 I CA 0.205 61.551 61.300 0.076 0.000 1.442 204 I CB 0.086 38.142 38.000 0.094 0.000 1.219 204 I HN -0.222 nan 8.210 nan 0.000 0.451 205 V N 2.073 122.043 119.914 0.094 0.000 2.277 205 V HA -0.246 3.875 4.120 0.002 0.000 0.253 205 V C -0.562 175.634 176.094 0.169 0.000 1.067 205 V CA 2.425 64.800 62.300 0.125 0.000 1.047 205 V CB -1.895 29.956 31.823 0.046 0.000 0.649 205 V HN 0.309 nan 8.190 nan 0.000 0.447 206 P HA -0.064 nan 4.420 nan 0.000 0.226 206 P C 1.604 178.955 177.300 0.084 0.000 1.153 206 P CA 1.047 64.213 63.100 0.109 0.000 0.777 206 P CB -0.094 31.642 31.700 0.060 0.000 0.794 207 L N -3.169 118.067 121.223 0.021 0.000 2.465 207 L HA -0.071 4.270 4.340 0.002 0.000 0.224 207 L C 1.320 178.016 176.870 -0.290 0.000 1.145 207 L CA 1.069 55.819 54.840 -0.149 0.000 0.834 207 L CB -0.687 41.212 42.059 -0.265 0.000 0.944 207 L HN 0.041 nan 8.230 nan 0.000 0.451 208 Y N -1.625 118.695 120.300 0.035 0.000 2.458 208 Y HA 0.176 4.727 4.550 0.001 0.000 0.256 208 Y C 0.990 176.921 175.900 0.051 0.000 1.159 208 Y CA -0.677 57.446 58.100 0.038 0.000 1.261 208 Y CB 0.269 38.749 38.460 0.034 0.000 1.119 208 Y HN 0.068 nan 8.280 nan 0.000 0.524 209 C N 0.845 120.240 119.300 0.159 0.000 2.391 209 C HA 0.198 4.659 4.460 0.002 0.000 0.339 209 C C 1.207 176.253 174.990 0.094 0.000 1.205 209 C CA -0.725 58.376 59.018 0.138 0.000 1.937 209 C CB 1.100 28.930 27.740 0.150 0.000 2.341 209 C HN 0.458 nan 8.230 nan 0.000 0.516 210 D N 0.852 121.304 120.400 0.087 0.000 2.305 210 D HA 0.047 4.688 4.640 0.002 0.000 0.206 210 D C 0.206 176.531 176.300 0.043 0.000 0.974 210 D CA 1.175 55.211 54.000 0.059 0.000 0.871 210 D CB 0.216 41.052 40.800 0.060 0.000 0.947 210 D HN 0.590 nan 8.370 nan 0.000 0.516 211 N N -0.586 118.148 118.700 0.056 0.000 2.484 211 N HA 0.332 5.073 4.740 0.002 0.000 0.269 211 N C -2.027 173.495 175.510 0.019 0.000 1.237 211 N CA -0.543 52.506 53.050 -0.001 0.000 0.838 211 N CB 2.248 40.757 38.487 0.036 0.000 1.593 211 N HN -0.309 nan 8.380 nan 0.000 0.485 212 V N 2.145 121.975 119.914 -0.140 0.000 2.891 212 V HA 0.575 4.696 4.120 0.002 0.000 0.304 212 V C -1.542 174.377 176.094 -0.291 0.000 1.171 212 V CA -0.559 61.721 62.300 -0.033 0.000 0.943 212 V CB 1.608 33.471 31.823 0.067 0.000 1.037 212 V HN 0.580 nan 8.190 nan 0.000 0.427 213 F N 3.651 123.662 119.950 0.102 0.000 2.493 213 F HA 0.660 5.186 4.527 -0.003 0.000 0.329 213 F C -0.005 175.854 175.800 0.098 0.000 1.126 213 F CA -0.906 57.144 58.000 0.083 0.000 0.937 213 F CB 2.099 41.156 39.000 0.095 0.000 1.146 213 F HN 0.163 nan 8.300 nan 0.000 0.442 214 V N 4.963 124.995 119.914 0.197 0.000 2.370 214 V HA 0.406 4.527 4.120 0.002 0.000 0.279 214 V C 0.063 176.252 176.094 0.158 0.000 1.029 214 V CA -0.579 61.819 62.300 0.164 0.000 0.870 214 V CB 1.250 33.133 31.823 0.100 0.000 0.984 214 V HN 0.737 nan 8.190 nan 0.000 0.451 215 M N 4.595 124.287 119.600 0.153 0.000 2.472 215 M HA 0.598 5.079 4.480 0.002 0.000 0.331 215 M C -0.522 175.836 176.300 0.097 0.000 1.170 215 M CA -0.540 54.834 55.300 0.124 0.000 1.009 215 M CB 2.032 34.706 32.600 0.123 0.000 1.672 215 M HN 0.559 nan 8.290 nan 0.000 0.453 216 K N 1.460 121.908 120.400 0.081 0.000 2.553 216 K HA 0.221 4.542 4.320 0.002 0.000 0.250 216 K C -0.996 175.640 176.600 0.060 0.000 0.953 216 K CA -0.282 56.045 56.287 0.066 0.000 0.800 216 K CB 1.285 33.820 32.500 0.058 0.000 1.243 216 K HN 0.727 nan 8.250 nan 0.000 0.435 217 E N 2.586 122.820 120.200 0.057 0.000 2.228 217 E HA -0.259 4.092 4.350 0.002 0.000 0.213 217 E C 0.286 176.926 176.600 0.068 0.000 1.282 217 E CA 0.973 57.407 56.400 0.057 0.000 0.707 217 E CB -1.330 28.399 29.700 0.049 0.000 1.150 217 E HN 1.085 nan 8.360 nan 0.000 0.362 218 G N 0.193 109.037 108.800 0.072 0.000 2.179 218 G HA2 -0.373 3.588 3.960 0.002 0.000 0.257 218 G HA3 -0.373 3.588 3.960 0.002 0.000 0.257 218 G C 0.088 175.028 174.900 0.066 0.000 1.010 218 G CA 0.872 46.018 45.100 0.076 0.000 0.736 218 G HN 0.352 nan 8.290 nan 0.000 0.513 219 R N -1.221 119.318 120.500 0.065 0.000 2.807 219 R HA 0.604 4.946 4.340 0.002 0.000 0.276 219 R C -0.136 176.211 176.300 0.078 0.000 0.979 219 R CA -1.020 55.118 56.100 0.062 0.000 0.928 219 R CB 2.191 32.525 30.300 0.056 0.000 1.191 219 R HN 0.059 nan 8.270 nan 0.000 0.471 220 V N 3.889 123.856 119.914 0.088 0.000 2.555 220 V HA 0.095 4.216 4.120 0.002 0.000 0.286 220 V C 1.262 177.413 176.094 0.095 0.000 1.044 220 V CA 0.277 62.653 62.300 0.126 0.000 1.026 220 V CB 0.941 32.874 31.823 0.184 0.000 0.981 220 V HN 0.796 nan 8.190 nan 0.000 0.480 221 I N 2.055 122.676 120.570 0.086 0.000 4.456 221 I HA 0.493 4.664 4.170 0.002 0.000 0.329 221 I C 0.077 176.210 176.117 0.027 0.000 1.313 221 I CA 0.391 61.722 61.300 0.052 0.000 1.205 221 I CB 0.489 38.517 38.000 0.046 0.000 1.179 221 I HN 0.350 nan 8.210 nan 0.000 0.419 222 L N 2.107 123.344 121.223 0.023 0.000 2.465 222 L HA 0.566 4.907 4.340 0.002 0.000 0.257 222 L C -1.548 175.278 176.870 -0.073 0.000 0.988 222 L CA -0.428 54.387 54.840 -0.043 0.000 0.827 222 L CB 2.364 44.367 42.059 -0.093 0.000 1.397 222 L HN 0.303 nan 8.230 nan 0.000 0.410 223 Q N 1.576 121.277 119.800 -0.164 0.000 2.578 223 Q HA 0.773 5.114 4.340 0.002 0.000 0.284 223 Q C -0.852 174.951 176.000 -0.328 0.000 0.960 223 Q CA -0.315 55.283 55.803 -0.342 0.000 0.809 223 Q CB 3.034 31.523 28.738 -0.416 0.000 1.462 223 Q HN 0.836 nan 8.270 nan 0.000 0.392 224 G N 1.542 110.094 108.800 -0.414 0.000 2.278 224 G HA2 -0.048 3.913 3.960 0.002 0.000 0.265 224 G HA3 -0.048 3.913 3.960 0.002 0.000 0.265 224 G C -1.480 173.299 174.900 -0.202 0.000 1.329 224 G CA -0.573 44.365 45.100 -0.271 0.000 1.017 224 G HN 0.685 nan 8.290 nan 0.000 0.472 225 N N 2.165 120.793 118.700 -0.120 0.000 2.411 225 N HA 0.189 4.930 4.740 0.002 0.000 0.265 225 N C -0.561 174.912 175.510 -0.062 0.000 1.266 225 N CA -0.871 52.140 53.050 -0.065 0.000 0.889 225 N CB 1.501 39.963 38.487 -0.041 0.000 1.069 225 N HN 0.181 nan 8.380 nan 0.000 0.476 226 P HA -0.168 nan 4.420 nan 0.000 0.219 226 P C 0.712 178.082 177.300 0.116 0.000 1.146 226 P CA 1.211 64.374 63.100 0.105 0.000 0.808 226 P CB 0.407 32.234 31.700 0.212 0.000 0.779 227 K N 0.482 120.915 120.400 0.056 0.000 2.097 227 K HA -0.115 4.206 4.320 0.002 0.000 0.206 227 K C 1.988 178.600 176.600 0.019 0.000 1.049 227 K CA 1.249 57.563 56.287 0.045 0.000 0.933 227 K CB -0.405 32.105 32.500 0.017 0.000 0.717 227 K HN 0.395 nan 8.250 nan 0.000 0.442 228 E N 0.308 120.492 120.200 -0.026 0.000 2.140 228 E HA -0.036 4.315 4.350 0.002 0.000 0.191 228 E C 2.080 178.611 176.600 -0.115 0.000 0.973 228 E CA 0.343 56.709 56.400 -0.057 0.000 0.829 228 E CB 0.146 29.807 29.700 -0.065 0.000 0.781 228 E HN -0.074 nan 8.360 nan 0.000 0.466 229 V N 0.567 120.353 119.914 -0.213 0.000 2.379 229 V HA -0.158 3.963 4.120 0.002 0.000 0.245 229 V C 0.942 176.715 176.094 -0.534 0.000 1.044 229 V CA 1.375 63.406 62.300 -0.447 0.000 1.036 229 V CB -0.188 31.224 31.823 -0.684 0.000 0.664 229 V HN 0.178 nan 8.190 nan 0.000 0.453 230 F N -0.029 119.916 119.950 -0.008 0.000 2.925 230 F HA 0.558 5.095 4.527 0.016 0.000 0.302 230 F C 1.626 177.424 175.800 -0.003 0.000 1.189 230 F CA -0.138 57.861 58.000 -0.001 0.000 1.346 230 F CB -0.756 38.247 39.000 0.004 0.000 0.954 230 F HN -0.002 nan 8.300 nan 0.000 0.506 231 A N -0.069 122.799 122.820 0.080 0.000 1.958 231 A HA -0.228 4.093 4.320 0.002 0.000 0.221 231 A C 2.260 179.881 177.584 0.063 0.000 1.178 231 A CA 2.028 54.096 52.037 0.052 0.000 0.642 231 A CB -0.346 18.660 19.000 0.011 0.000 0.816 231 A HN 0.472 nan 8.150 nan 0.000 0.453 232 E N -0.732 119.512 120.200 0.074 0.000 2.046 232 E HA -0.118 4.233 4.350 0.002 0.000 0.190 232 E C 2.593 179.235 176.600 0.070 0.000 0.982 232 E CA 1.285 57.723 56.400 0.063 0.000 0.800 232 E CB -0.224 29.510 29.700 0.057 0.000 0.756 232 E HN 0.651 nan 8.360 nan 0.000 0.449 233 K N 1.384 121.846 120.400 0.103 0.000 2.103 233 K HA -0.230 4.091 4.320 0.002 0.000 0.207 233 K C 1.811 178.443 176.600 0.052 0.000 1.048 233 K CA 1.890 58.222 56.287 0.075 0.000 0.930 233 K CB -0.640 31.904 32.500 0.073 0.000 0.716 233 K HN 0.002 nan 8.250 nan 0.000 0.444 234 E N 0.213 120.455 120.200 0.069 0.000 2.072 234 E HA -0.067 4.284 4.350 0.002 0.000 0.191 234 E C 1.965 178.581 176.600 0.026 0.000 0.985 234 E CA 1.166 57.593 56.400 0.044 0.000 0.801 234 E CB -0.332 29.402 29.700 0.057 0.000 0.750 234 E HN 0.242 nan 8.360 nan 0.000 0.452 235 V N 0.678 120.608 119.914 0.028 0.000 2.287 235 V HA -0.290 3.831 4.120 0.002 0.000 0.248 235 V C 2.318 178.419 176.094 0.012 0.000 1.053 235 V CA 1.967 64.277 62.300 0.016 0.000 1.027 235 V CB -0.435 31.398 31.823 0.016 0.000 0.646 235 V HN 0.324 nan 8.190 nan 0.000 0.447 236 I N -0.593 119.988 120.570 0.019 0.000 2.226 236 I HA -0.260 3.911 4.170 0.002 0.000 0.245 236 I C 2.726 178.850 176.117 0.013 0.000 1.100 236 I CA 1.798 63.108 61.300 0.017 0.000 1.374 236 I CB -0.465 37.553 38.000 0.030 0.000 1.057 236 I HN 0.222 nan 8.210 nan 0.000 0.413 237 R N 1.592 122.101 120.500 0.014 0.000 2.083 237 R HA -0.213 4.128 4.340 0.002 0.000 0.237 237 R C 2.191 178.493 176.300 0.002 0.000 1.137 237 R CA 1.743 57.849 56.100 0.010 0.000 0.951 237 R CB -0.064 30.238 30.300 0.003 0.000 0.851 237 R HN 0.282 nan 8.270 nan 0.000 0.434 238 K N -0.390 120.009 120.400 -0.001 0.000 2.211 238 K HA -0.044 4.277 4.320 0.002 0.000 0.203 238 K C 1.917 178.509 176.600 -0.013 0.000 1.050 238 K CA 1.021 57.304 56.287 -0.007 0.000 0.945 238 K CB 0.187 32.683 32.500 -0.006 0.000 0.732 238 K HN 0.052 nan 8.250 nan 0.000 0.451 239 V N 1.929 121.833 119.914 -0.017 0.000 2.323 239 V HA -0.209 3.912 4.120 0.002 0.000 0.244 239 V C 1.614 177.676 176.094 -0.052 0.000 1.041 239 V CA 1.551 63.831 62.300 -0.033 0.000 1.025 239 V CB -0.480 31.322 31.823 -0.036 0.000 0.656 239 V HN 0.315 nan 8.190 nan 0.000 0.451 240 N N 0.301 118.972 118.700 -0.048 0.000 2.137 240 N HA -0.184 4.557 4.740 0.002 0.000 0.190 240 N C 1.572 177.065 175.510 -0.029 0.000 1.017 240 N CA 1.231 54.249 53.050 -0.053 0.000 0.859 240 N CB -0.527 37.972 38.487 0.020 0.000 1.002 240 N HN 0.317 nan 8.380 nan 0.000 0.428 241 L N 0.682 121.896 121.223 -0.015 0.000 2.141 241 L HA -0.029 4.312 4.340 0.002 0.000 0.209 241 L C 2.187 179.048 176.870 -0.014 0.000 1.094 241 L CA 1.547 56.382 54.840 -0.008 0.000 0.763 241 L CB -0.076 41.979 42.059 -0.007 0.000 0.908 241 L HN 0.068 nan 8.230 nan 0.000 0.437 242 R N -2.223 118.264 120.500 -0.023 0.000 2.121 242 R HA 0.231 4.572 4.340 0.002 0.000 0.206 242 R C -0.298 175.982 176.300 -0.032 0.000 1.094 242 R CA 0.046 56.132 56.100 -0.023 0.000 1.055 242 R CB 0.400 30.688 30.300 -0.020 0.000 0.964 242 R HN 0.018 nan 8.270 nan 0.000 0.473 243 L N 2.168 123.360 121.223 -0.050 0.000 2.408 243 L HA 0.300 4.641 4.340 0.002 0.000 0.257 243 L C -2.058 174.740 176.870 -0.121 0.000 1.053 243 L CA -1.940 52.860 54.840 -0.067 0.000 0.922 243 L CB 1.293 43.316 42.059 -0.060 0.000 1.261 243 L HN -0.111 nan 8.230 nan 0.000 0.458 244 P HA -0.213 nan 4.420 nan 0.000 0.217 244 P C 1.116 178.142 177.300 -0.457 0.000 1.158 244 P CA 1.806 64.799 63.100 -0.178 0.000 0.887 244 P CB 0.396 32.077 31.700 -0.031 0.000 0.792 245 R N -1.168 119.185 120.500 -0.245 0.000 2.127 245 R HA 0.091 4.432 4.340 0.002 0.000 0.217 245 R C 2.462 178.640 176.300 -0.204 0.000 1.074 245 R CA 1.345 57.329 56.100 -0.193 0.000 0.991 245 R CB -2.045 28.233 30.300 -0.036 0.000 0.895 245 R HN 0.195 nan 8.270 nan 0.000 0.450 246 I N 0.275 120.743 120.570 -0.170 0.000 2.394 246 I HA 0.088 4.259 4.170 0.002 0.000 0.251 246 I C 2.258 178.299 176.117 -0.125 0.000 1.136 246 I CA 2.146 63.380 61.300 -0.110 0.000 1.425 246 I CB -1.667 36.288 38.000 -0.074 0.000 1.079 246 I HN 0.340 nan 8.210 nan 0.000 0.425 247 G N -0.716 107.949 108.800 -0.225 0.000 2.471 247 G HA2 -0.188 3.773 3.960 0.002 0.000 0.219 247 G HA3 -0.188 3.773 3.960 0.002 0.000 0.219 247 G C 1.408 176.279 174.900 -0.049 0.000 1.125 247 G CA 0.926 45.931 45.100 -0.159 0.000 0.775 247 G HN 0.766 nan 8.290 nan 0.000 0.548 248 H N -0.379 118.692 119.070 0.002 0.000 2.512 248 H HA 0.181 4.738 4.556 0.001 0.000 0.279 248 H C 2.805 178.135 175.328 0.003 0.000 0.999 248 H CA 0.831 56.880 56.048 0.002 0.000 1.283 248 H CB -0.801 28.962 29.762 0.002 0.000 1.421 248 H HN 0.312 nan 8.280 nan 0.000 0.554 249 L N 0.048 121.318 121.223 0.079 0.000 2.291 249 L HA 0.102 4.443 4.340 0.002 0.000 0.214 249 L C 2.384 179.273 176.870 0.032 0.000 1.120 249 L CA 1.290 56.156 54.840 0.044 0.000 0.799 249 L CB -1.091 40.979 42.059 0.018 0.000 0.925 249 L HN 0.227 nan 8.230 nan 0.000 0.446 250 M N -1.668 117.949 119.600 0.029 0.000 2.506 250 M HA -0.030 4.452 4.480 0.002 0.000 0.260 250 M C 1.917 178.240 176.300 0.038 0.000 1.104 250 M CA 1.007 56.322 55.300 0.025 0.000 1.112 250 M CB 0.088 32.696 32.600 0.014 0.000 1.401 250 M HN 0.601 nan 8.290 nan 0.000 0.473 251 E N 0.111 120.346 120.200 0.058 0.000 2.400 251 E HA 0.100 4.451 4.350 0.002 0.000 0.195 251 E C 0.337 176.963 176.600 0.042 0.000 1.012 251 E CA -0.000 56.433 56.400 0.055 0.000 0.875 251 E CB 0.544 30.289 29.700 0.074 0.000 0.859 251 E HN 0.267 nan 8.360 nan 0.000 0.498 252 I N 0.000 120.597 120.570 0.045 0.000 2.984 252 I HA 0.000 4.171 4.170 0.002 0.000 0.288 252 I CA 0.000 61.319 61.300 0.033 0.000 1.566 252 I CB 0.000 38.021 38.000 0.036 0.000 1.214 252 I HN 0.000 nan 8.210 nan 0.000 0.494