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 2fzs_1_K DATA FIRST_RESID 2 DATA SEQUENCE LVPMVIEXXX XXXRSFDIYS RLLKERVIFL TGQVEDHMAN LIVAQMLFLE DATA SEQUENCE AENPEKDIYL YINSPGGVIT AGMSIYDTMQ FIKPDVSTIC MGQAASMGAF DATA SEQUENCE LLTAGAKGKR FCLPNSRVMI HQPLGGYQGQ ATDIEIHARE ILKVKGRMNE DATA SEQUENCE LMALHTGQSL EQIERDTERD RFLSAPEAVE YGLVDSILTH RN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.867 176.870 -0.006 0.000 1.165 2 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 2 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 3 V N 1.476 121.383 119.914 -0.011 0.000 2.610 3 V HA 0.599 4.721 4.120 0.003 0.000 0.298 3 V C -2.148 173.918 176.094 -0.048 0.000 1.067 3 V CA -0.932 61.351 62.300 -0.029 0.000 0.894 3 V CB 2.157 33.990 31.823 0.016 0.000 1.015 3 V HN 0.786 nan 8.190 nan 0.000 0.432 4 P HA 0.349 nan 4.420 nan 0.000 0.269 4 P C -0.628 176.649 177.300 -0.038 0.000 1.215 4 P CA -0.244 62.821 63.100 -0.059 0.000 0.780 4 P CB 0.346 31.999 31.700 -0.077 0.000 0.898 5 M N 1.638 121.231 119.600 -0.012 0.000 2.404 5 M HA 0.346 4.828 4.480 0.003 0.000 0.338 5 M C -0.294 176.024 176.300 0.030 0.000 1.150 5 M CA -1.028 54.283 55.300 0.019 0.000 1.016 5 M CB 1.561 34.174 32.600 0.022 0.000 1.672 5 M HN 0.190 nan 8.290 nan 0.000 0.448 6 V N 2.437 122.392 119.914 0.068 0.000 2.483 6 V HA 0.731 4.853 4.120 0.003 0.000 0.295 6 V C -0.602 175.541 176.094 0.082 0.000 1.035 6 V CA -0.689 61.645 62.300 0.058 0.000 0.896 6 V CB 1.890 33.736 31.823 0.037 0.000 0.986 6 V HN 0.921 nan 8.190 nan 0.000 0.447 7 I N 2.445 123.043 120.570 0.047 0.000 3.205 7 I HA 0.825 4.997 4.170 0.003 0.000 0.310 7 I C -0.074 176.061 176.117 0.031 0.000 1.089 7 I CA -0.594 60.735 61.300 0.049 0.000 1.023 7 I CB 2.320 40.339 38.000 0.032 0.000 1.269 7 I HN 1.043 nan 8.210 nan 0.000 0.512 16 S N 1.075 116.890 115.700 0.192 0.000 2.575 16 S HA 0.747 5.219 4.470 0.003 0.000 0.278 16 S C -1.774 172.960 174.600 0.223 0.000 1.139 16 S CA -0.489 57.819 58.200 0.181 0.000 0.954 16 S CB 0.765 64.006 63.200 0.068 0.000 1.054 16 S HN 0.353 nan 8.310 nan 0.000 0.483 17 F N 3.185 123.137 119.950 0.004 0.000 2.520 17 F HA 0.360 4.888 4.527 0.003 0.000 0.322 17 F C 0.284 176.084 175.800 0.001 0.000 1.103 17 F CA -1.263 56.742 58.000 0.008 0.000 0.926 17 F CB 1.422 40.432 39.000 0.016 0.000 1.154 17 F HN 0.553 nan 8.300 nan 0.000 0.453 18 D N 2.525 122.979 120.400 0.091 0.000 2.339 18 D HA 0.001 4.643 4.640 0.003 0.000 0.245 18 D C 1.421 177.756 176.300 0.058 0.000 1.115 18 D CA -0.252 53.780 54.000 0.054 0.000 0.917 18 D CB 1.053 41.872 40.800 0.032 0.000 1.192 18 D HN 0.521 nan 8.370 nan 0.000 0.428 19 I N 2.115 122.643 120.570 -0.070 0.000 2.143 19 I HA -0.351 3.821 4.170 0.003 0.000 0.245 19 I C 1.605 177.665 176.117 -0.094 0.000 1.068 19 I CA 1.669 62.870 61.300 -0.165 0.000 1.326 19 I CB -0.519 37.266 38.000 -0.358 0.000 1.028 19 I HN 0.451 nan 8.210 nan 0.000 0.412 20 Y N -0.088 120.281 120.300 0.115 0.000 2.293 20 Y HA -0.149 4.402 4.550 0.003 0.000 0.291 20 Y C 2.748 178.762 175.900 0.190 0.000 1.137 20 Y CA 1.312 59.521 58.100 0.182 0.000 1.202 20 Y CB -1.142 37.417 38.460 0.165 0.000 0.990 20 Y HN 0.132 nan 8.280 nan 0.000 0.537 21 S N -0.195 115.680 115.700 0.291 0.000 2.345 21 S HA -0.205 4.266 4.470 0.003 0.000 0.220 21 S C 2.093 176.916 174.600 0.371 0.000 1.031 21 S CA 1.372 59.752 58.200 0.300 0.000 0.996 21 S CB -0.293 63.064 63.200 0.261 0.000 0.882 21 S HN 0.294 nan 8.310 nan 0.000 0.445 22 R N 1.278 121.977 120.500 0.333 0.000 2.096 22 R HA -0.061 4.281 4.340 0.003 0.000 0.240 22 R C 1.783 178.174 176.300 0.153 0.000 1.139 22 R CA 1.461 57.665 56.100 0.173 0.000 0.952 22 R CB -0.918 29.445 30.300 0.104 0.000 0.854 22 R HN 0.288 nan 8.270 nan 0.000 0.436 23 L N -0.008 121.334 121.223 0.198 0.000 2.217 23 L HA 0.014 4.355 4.340 0.003 0.000 0.211 23 L C 2.018 179.012 176.870 0.208 0.000 1.107 23 L CA 0.901 55.865 54.840 0.207 0.000 0.783 23 L CB -0.754 41.486 42.059 0.302 0.000 0.919 23 L HN 0.220 nan 8.230 nan 0.000 0.442 24 L N -0.155 121.212 121.223 0.240 0.000 2.042 24 L HA -0.239 4.102 4.340 0.003 0.000 0.210 24 L C 2.387 179.399 176.870 0.237 0.000 1.076 24 L CA 1.780 56.763 54.840 0.237 0.000 0.749 24 L CB -0.561 41.643 42.059 0.241 0.000 0.893 24 L HN 0.214 nan 8.230 nan 0.000 0.432 25 K N -0.527 120.000 120.400 0.210 0.000 2.160 25 K HA -0.156 4.166 4.320 0.003 0.000 0.206 25 K C 1.453 178.126 176.600 0.122 0.000 1.047 25 K CA 1.326 57.707 56.287 0.157 0.000 0.930 25 K CB -0.194 32.350 32.500 0.073 0.000 0.720 25 K HN 0.366 nan 8.250 nan 0.000 0.450 26 E N 0.721 120.996 120.200 0.126 0.000 2.494 26 E HA -0.012 4.339 4.350 0.003 0.000 0.193 26 E C -0.290 176.411 176.600 0.168 0.000 1.074 26 E CA 0.102 56.576 56.400 0.124 0.000 0.867 26 E CB 0.034 29.801 29.700 0.112 0.000 0.924 26 E HN 0.224 nan 8.360 nan 0.000 0.502 27 R N -0.515 120.082 120.500 0.161 0.000 3.525 27 R HA -0.135 4.207 4.340 0.003 0.000 0.276 27 R C -0.603 175.804 176.300 0.178 0.000 1.116 27 R CA 0.330 56.519 56.100 0.148 0.000 0.745 27 R CB -2.419 27.937 30.300 0.094 0.000 1.185 27 R HN -0.065 nan 8.270 nan 0.000 0.454 28 V N 1.871 121.881 119.914 0.159 0.000 2.417 28 V HA 0.550 4.672 4.120 0.003 0.000 0.291 28 V C 0.550 176.622 176.094 -0.037 0.000 1.024 28 V CA -0.490 61.859 62.300 0.082 0.000 0.861 28 V CB 1.998 33.865 31.823 0.074 0.000 0.985 28 V HN 0.159 nan 8.190 nan 0.000 0.436 29 I N 4.364 124.858 120.570 -0.127 0.000 2.608 29 I HA 0.528 4.700 4.170 0.003 0.000 0.295 29 I C -1.171 174.802 176.117 -0.240 0.000 1.049 29 I CA -0.443 60.800 61.300 -0.096 0.000 1.063 29 I CB 2.263 40.268 38.000 0.009 0.000 1.248 29 I HN 0.392 nan 8.210 nan 0.000 0.424 30 F N 5.528 125.548 119.950 0.116 0.000 2.458 30 F HA 0.496 5.025 4.527 0.003 0.000 0.336 30 F C -0.176 175.644 175.800 0.034 0.000 1.114 30 F CA -0.572 57.484 58.000 0.095 0.000 0.987 30 F CB 1.592 40.594 39.000 0.003 0.000 1.130 30 F HN 0.212 nan 8.300 nan 0.000 0.458 31 L N 3.790 125.160 121.223 0.245 0.000 2.295 31 L HA 0.597 4.938 4.340 0.003 0.000 0.281 31 L C -0.991 175.972 176.870 0.155 0.000 1.018 31 L CA 0.128 55.060 54.840 0.153 0.000 0.841 31 L CB 0.677 42.808 42.059 0.120 0.000 1.218 31 L HN 0.619 nan 8.230 nan 0.000 0.424 32 T N 3.658 118.273 114.554 0.102 0.000 2.879 32 T HA 0.766 5.118 4.350 0.003 0.000 0.290 32 T C -0.016 174.714 174.700 0.049 0.000 0.993 32 T CA 0.135 62.280 62.100 0.076 0.000 0.975 32 T CB 1.666 70.556 68.868 0.037 0.000 0.981 32 T HN 1.055 nan 8.240 nan 0.000 0.439 33 G N 2.715 111.546 108.800 0.052 0.000 2.698 33 G HA2 -0.131 3.831 3.960 0.003 0.000 0.225 33 G HA3 -0.131 3.831 3.960 0.003 0.000 0.225 33 G C -0.962 173.966 174.900 0.045 0.000 1.345 33 G CA -1.057 44.069 45.100 0.043 0.000 0.871 33 G HN 0.707 nan 8.290 nan 0.000 0.540 34 Q N -0.493 119.332 119.800 0.041 0.000 2.286 34 Q HA 0.296 4.638 4.340 0.003 0.000 0.290 34 Q C 0.802 176.826 176.000 0.040 0.000 1.049 34 Q CA 0.008 55.836 55.803 0.041 0.000 0.923 34 Q CB 1.162 29.922 28.738 0.038 0.000 1.183 34 Q HN 0.665 nan 8.270 nan 0.000 0.383 35 V N 3.886 123.823 119.914 0.040 0.000 2.479 35 V HA 0.077 4.199 4.120 0.003 0.000 0.281 35 V C 0.584 176.694 176.094 0.027 0.000 1.031 35 V CA 0.338 62.661 62.300 0.037 0.000 1.038 35 V CB 0.560 32.407 31.823 0.040 0.000 0.981 35 V HN 0.669 nan 8.190 nan 0.000 0.478 36 E N 3.562 123.776 120.200 0.024 0.000 2.429 36 E HA 0.228 4.580 4.350 0.003 0.000 0.276 36 E C -0.174 176.416 176.600 -0.017 0.000 0.953 36 E CA -0.593 55.815 56.400 0.013 0.000 0.787 36 E CB 2.198 31.921 29.700 0.038 0.000 1.307 36 E HN 0.487 nan 8.360 nan 0.000 0.458 37 D N 0.675 121.029 120.400 -0.077 0.000 2.133 37 D HA -0.189 4.452 4.640 0.003 0.000 0.195 37 D C 1.470 177.632 176.300 -0.229 0.000 0.997 37 D CA 1.451 55.339 54.000 -0.187 0.000 0.840 37 D CB 0.041 40.646 40.800 -0.325 0.000 0.947 37 D HN 0.430 nan 8.370 nan 0.000 0.452 38 H N -0.181 118.897 119.070 0.014 0.000 2.343 38 H HA -0.014 4.544 4.556 0.003 0.000 0.303 38 H C 2.291 177.626 175.328 0.012 0.000 1.068 38 H CA 1.406 57.460 56.048 0.011 0.000 1.359 38 H CB -0.229 29.537 29.762 0.008 0.000 1.402 38 H HN 0.244 nan 8.280 nan 0.000 0.515 39 M N 0.614 120.280 119.600 0.109 0.000 2.213 39 M HA 0.065 4.547 4.480 0.003 0.000 0.263 39 M C 2.394 178.721 176.300 0.045 0.000 1.062 39 M CA 1.883 57.221 55.300 0.064 0.000 1.105 39 M CB -0.544 32.087 32.600 0.051 0.000 1.385 39 M HN 0.060 nan 8.290 nan 0.000 0.417 40 A N 0.589 123.427 122.820 0.030 0.000 1.930 40 A HA -0.114 4.208 4.320 0.003 0.000 0.217 40 A C 2.225 179.824 177.584 0.025 0.000 1.175 40 A CA 1.848 53.901 52.037 0.026 0.000 0.627 40 A CB -1.097 17.911 19.000 0.013 0.000 0.815 40 A HN 0.645 nan 8.150 nan 0.000 0.443 41 N N -0.086 118.623 118.700 0.014 0.000 2.166 41 N HA -0.119 4.622 4.740 0.003 0.000 0.186 41 N C 1.496 177.031 175.510 0.042 0.000 1.019 41 N CA 1.146 54.209 53.050 0.022 0.000 0.856 41 N CB -0.392 38.105 38.487 0.017 0.000 0.993 41 N HN 0.249 nan 8.380 nan 0.000 0.426 42 L N 0.987 122.239 121.223 0.049 0.000 2.083 42 L HA 0.052 4.394 4.340 0.003 0.000 0.209 42 L C 2.064 178.963 176.870 0.047 0.000 1.083 42 L CA 1.122 55.988 54.840 0.045 0.000 0.752 42 L CB -0.870 41.212 42.059 0.038 0.000 0.899 42 L HN 0.219 nan 8.230 nan 0.000 0.433 43 I N -1.975 118.624 120.570 0.048 0.000 2.179 43 I HA -0.293 3.879 4.170 0.003 0.000 0.242 43 I C 2.381 178.534 176.117 0.060 0.000 1.088 43 I CA 0.968 62.301 61.300 0.055 0.000 1.357 43 I CB -0.471 37.562 38.000 0.054 0.000 1.051 43 I HN -0.004 nan 8.210 nan 0.000 0.409 44 V N 1.228 121.175 119.914 0.055 0.000 2.252 44 V HA -0.375 3.747 4.120 0.003 0.000 0.249 44 V C 2.770 178.908 176.094 0.074 0.000 1.056 44 V CA 2.231 64.566 62.300 0.058 0.000 1.022 44 V CB -1.154 30.695 31.823 0.043 0.000 0.641 44 V HN 0.536 nan 8.190 nan 0.000 0.445 45 A N -0.840 122.022 122.820 0.071 0.000 1.873 45 A HA -0.348 3.974 4.320 0.003 0.000 0.218 45 A C 2.157 179.819 177.584 0.130 0.000 1.193 45 A CA 2.348 54.437 52.037 0.087 0.000 0.629 45 A CB -0.651 18.384 19.000 0.060 0.000 0.826 45 A HN 0.651 nan 8.150 nan 0.000 0.447 46 Q N -1.051 118.818 119.800 0.116 0.000 2.096 46 Q HA -0.186 4.156 4.340 0.003 0.000 0.204 46 Q C 2.239 178.353 176.000 0.190 0.000 0.982 46 Q CA 1.869 57.773 55.803 0.168 0.000 0.850 46 Q CB -0.325 28.485 28.738 0.120 0.000 0.901 46 Q HN 0.738 nan 8.270 nan 0.000 0.422 47 M N 0.029 119.701 119.600 0.119 0.000 2.086 47 M HA -0.188 4.294 4.480 0.003 0.000 0.261 47 M C 2.112 178.467 176.300 0.091 0.000 1.067 47 M CA 1.419 56.769 55.300 0.084 0.000 1.116 47 M CB -0.262 32.372 32.600 0.057 0.000 1.348 47 M HN 0.231 nan 8.290 nan 0.000 0.407 48 L N -1.046 120.249 121.223 0.120 0.000 2.056 48 L HA -0.203 4.138 4.340 0.003 0.000 0.207 48 L C 2.501 179.445 176.870 0.123 0.000 1.078 48 L CA 1.119 56.030 54.840 0.119 0.000 0.749 48 L CB -0.670 41.465 42.059 0.127 0.000 0.901 48 L HN 0.217 nan 8.230 nan 0.000 0.433 49 F N 0.854 120.828 119.950 0.041 0.000 2.069 49 F HA -0.247 4.281 4.527 0.003 0.000 0.298 49 F C 2.200 178.021 175.800 0.034 0.000 1.113 49 F CA 1.633 59.658 58.000 0.041 0.000 1.214 49 F CB -0.275 38.754 39.000 0.048 0.000 0.978 49 F HN -0.133 nan 8.300 nan 0.000 0.474 50 L N 0.118 121.305 121.223 -0.060 0.000 2.083 50 L HA -0.206 4.136 4.340 0.003 0.000 0.209 50 L C 2.543 179.302 176.870 -0.185 0.000 1.083 50 L CA 1.817 56.554 54.840 -0.172 0.000 0.752 50 L CB -0.882 41.179 42.059 0.003 0.000 0.899 50 L HN 0.304 nan 8.230 nan 0.000 0.433 51 E N 0.588 120.722 120.200 -0.110 0.000 2.077 51 E HA -0.259 4.093 4.350 0.003 0.000 0.193 51 E C 2.210 178.732 176.600 -0.129 0.000 0.989 51 E CA 1.309 57.648 56.400 -0.102 0.000 0.800 51 E CB 0.024 29.691 29.700 -0.055 0.000 0.746 51 E HN 0.462 nan 8.360 nan 0.000 0.452 52 A N 1.231 123.961 122.820 -0.150 0.000 1.930 52 A HA -0.176 4.146 4.320 0.003 0.000 0.217 52 A C 1.986 179.446 177.584 -0.208 0.000 1.175 52 A CA 1.360 53.310 52.037 -0.145 0.000 0.627 52 A CB -0.371 18.567 19.000 -0.104 0.000 0.815 52 A HN 0.245 nan 8.150 nan 0.000 0.443 53 E N -0.286 119.696 120.200 -0.363 0.000 2.072 53 E HA -0.102 4.250 4.350 0.003 0.000 0.191 53 E C 0.201 176.694 176.600 -0.178 0.000 0.985 53 E CA 0.824 57.033 56.400 -0.319 0.000 0.801 53 E CB -0.085 29.335 29.700 -0.467 0.000 0.750 53 E HN 0.555 nan 8.360 nan 0.000 0.452 54 N N -0.604 117.998 118.700 -0.163 0.000 2.655 54 N HA 0.064 4.806 4.740 0.003 0.000 0.277 54 N C -2.476 172.973 175.510 -0.103 0.000 1.177 54 N CA -1.187 51.799 53.050 -0.108 0.000 0.882 54 N CB 1.768 40.205 38.487 -0.084 0.000 1.481 54 N HN -0.245 nan 8.380 nan 0.000 0.547 55 P HA 0.012 nan 4.420 nan 0.000 0.233 55 P C 0.374 177.620 177.300 -0.091 0.000 1.167 55 P CA 0.966 64.009 63.100 -0.095 0.000 0.770 55 P CB 0.743 32.390 31.700 -0.089 0.000 0.837 56 E N -0.081 120.071 120.200 -0.079 0.000 2.216 56 E HA 0.060 4.412 4.350 0.003 0.000 0.192 56 E C 0.589 177.144 176.600 -0.075 0.000 0.973 56 E CA 0.288 56.645 56.400 -0.071 0.000 0.851 56 E CB 0.133 29.800 29.700 -0.055 0.000 0.804 56 E HN 0.329 nan 8.360 nan 0.000 0.477 57 K N 1.948 122.302 120.400 -0.077 0.000 2.174 57 K HA 0.111 4.433 4.320 0.003 0.000 0.275 57 K C -0.616 175.906 176.600 -0.130 0.000 1.015 57 K CA -0.586 55.655 56.287 -0.078 0.000 0.933 57 K CB 0.819 33.288 32.500 -0.052 0.000 1.025 57 K HN -0.097 nan 8.250 nan 0.000 0.463 58 D N 1.850 122.142 120.400 -0.179 0.000 2.423 58 D HA 0.057 4.698 4.640 0.003 0.000 0.238 58 D C 0.052 176.069 176.300 -0.471 0.000 1.142 58 D CA 0.381 54.173 54.000 -0.348 0.000 0.884 58 D CB 0.500 41.008 40.800 -0.486 0.000 1.199 58 D HN 0.250 nan 8.370 nan 0.000 0.438 59 I N 1.711 122.007 120.570 -0.456 0.000 2.412 59 I HA 0.191 4.363 4.170 0.003 0.000 0.296 59 I C -0.605 175.180 176.117 -0.554 0.000 0.987 59 I CA -0.862 60.216 61.300 -0.370 0.000 1.180 59 I CB 0.896 38.791 38.000 -0.175 0.000 1.340 59 I HN 0.174 nan 8.210 nan 0.000 0.455 60 Y N 6.097 126.354 120.300 -0.073 0.000 2.342 60 Y HA 0.444 4.996 4.550 0.003 0.000 0.338 60 Y C -0.333 175.458 175.900 -0.182 0.000 0.965 60 Y CA -0.769 57.241 58.100 -0.149 0.000 1.159 60 Y CB 1.275 39.620 38.460 -0.190 0.000 1.157 60 Y HN 0.318 nan 8.280 nan 0.000 0.486 61 L N 5.311 126.493 121.223 -0.068 0.000 2.277 61 L HA 0.465 4.807 4.340 0.003 0.000 0.284 61 L C -1.476 175.347 176.870 -0.078 0.000 1.028 61 L CA -0.828 53.977 54.840 -0.058 0.000 0.835 61 L CB -0.155 41.889 42.059 -0.025 0.000 1.215 61 L HN 0.472 nan 8.230 nan 0.000 0.425 62 Y N 5.287 125.566 120.300 -0.035 0.000 2.335 62 Y HA 0.474 5.025 4.550 0.002 0.000 0.331 62 Y C 0.167 176.146 175.900 0.131 0.000 1.094 62 Y CA 0.175 58.316 58.100 0.067 0.000 1.253 62 Y CB 1.022 39.543 38.460 0.101 0.000 1.203 62 Y HN 0.436 nan 8.280 nan 0.000 0.508 63 I N 3.859 124.592 120.570 0.273 0.000 2.447 63 I HA 0.247 4.419 4.170 0.003 0.000 0.287 63 I C -0.816 175.415 176.117 0.189 0.000 1.023 63 I CA -0.677 60.740 61.300 0.196 0.000 1.083 63 I CB 1.567 39.641 38.000 0.123 0.000 1.245 63 I HN 0.547 nan 8.210 nan 0.000 0.434 64 N N 4.498 123.297 118.700 0.166 0.000 2.640 64 N HA 0.367 5.109 4.740 0.003 0.000 0.262 64 N C -1.701 173.867 175.510 0.096 0.000 1.174 64 N CA -0.164 52.963 53.050 0.127 0.000 0.791 64 N CB 1.511 40.073 38.487 0.126 0.000 1.279 64 N HN 0.541 nan 8.380 nan 0.000 0.535 65 S N 3.035 118.785 115.700 0.082 0.000 2.536 65 S HA 0.596 5.068 4.470 0.003 0.000 0.271 65 S C -2.379 172.254 174.600 0.055 0.000 1.134 65 S CA -1.155 57.085 58.200 0.067 0.000 0.897 65 S CB 1.682 64.923 63.200 0.068 0.000 1.094 65 S HN 0.354 nan 8.310 nan 0.000 0.473 66 P HA 0.311 nan 4.420 nan 0.000 0.245 66 P C 0.822 178.140 177.300 0.031 0.000 1.206 66 P CA 0.892 64.021 63.100 0.048 0.000 0.781 66 P CB 0.107 31.841 31.700 0.056 0.000 0.994 67 G N -1.612 107.205 108.800 0.029 0.000 2.247 67 G HA2 0.385 4.346 3.960 0.003 0.000 0.229 67 G HA3 0.385 4.346 3.960 0.003 0.000 0.229 67 G C -0.498 174.423 174.900 0.034 0.000 1.345 67 G CA -0.056 45.056 45.100 0.019 0.000 1.100 67 G HN 0.504 nan 8.290 nan 0.000 0.473 68 G N -2.485 106.336 108.800 0.036 0.000 2.339 68 G HA2 0.508 4.470 3.960 0.003 0.000 0.275 68 G HA3 0.508 4.470 3.960 0.003 0.000 0.275 68 G C -1.023 173.887 174.900 0.016 0.000 1.323 68 G CA 0.436 45.553 45.100 0.030 0.000 0.927 68 G HN 1.698 nan 8.290 nan 0.000 0.486 69 V N 1.617 121.535 119.914 0.007 0.000 2.508 69 V HA 0.227 4.349 4.120 0.003 0.000 0.281 69 V C 1.892 177.970 176.094 -0.028 0.000 1.041 69 V CA 0.139 62.435 62.300 -0.006 0.000 1.016 69 V CB 0.958 32.779 31.823 -0.004 0.000 0.984 69 V HN 0.628 nan 8.190 nan 0.000 0.478 70 I N 3.706 124.245 120.570 -0.051 0.000 2.163 70 I HA -0.233 3.939 4.170 0.003 0.000 0.243 70 I C 2.607 178.677 176.117 -0.079 0.000 1.085 70 I CA 2.086 63.327 61.300 -0.098 0.000 1.347 70 I CB -0.362 37.561 38.000 -0.129 0.000 1.044 70 I HN 0.929 nan 8.210 nan 0.000 0.408 71 T N -0.812 113.710 114.554 -0.052 0.000 2.821 71 T HA -0.083 4.269 4.350 0.003 0.000 0.267 71 T C 1.976 176.664 174.700 -0.021 0.000 1.046 71 T CA 0.938 63.016 62.100 -0.036 0.000 1.139 71 T CB -0.512 68.338 68.868 -0.030 0.000 0.871 71 T HN 0.348 nan 8.240 nan 0.000 0.454 72 A N 2.040 124.848 122.820 -0.020 0.000 1.877 72 A HA 0.235 4.557 4.320 0.003 0.000 0.216 72 A C 2.789 180.383 177.584 0.017 0.000 1.186 72 A CA 1.690 53.721 52.037 -0.011 0.000 0.620 72 A CB -1.685 17.306 19.000 -0.015 0.000 0.822 72 A HN 0.612 nan 8.150 nan 0.000 0.443 73 G N -0.956 107.855 108.800 0.019 0.000 2.469 73 G HA2 -0.232 3.730 3.960 0.003 0.000 0.220 73 G HA3 -0.232 3.730 3.960 0.003 0.000 0.220 73 G C 1.381 176.349 174.900 0.113 0.000 1.136 73 G CA 1.412 46.548 45.100 0.060 0.000 0.759 73 G HN 0.365 nan 8.290 nan 0.000 0.562 74 M N 1.759 121.398 119.600 0.065 0.000 2.492 74 M HA 0.032 4.514 4.480 0.003 0.000 0.262 74 M C 2.811 179.200 176.300 0.150 0.000 1.090 74 M CA 1.147 56.522 55.300 0.124 0.000 1.110 74 M CB -0.657 31.964 32.600 0.034 0.000 1.407 74 M HN 0.420 nan 8.290 nan 0.000 0.470 75 S N 0.605 116.357 115.700 0.086 0.000 2.368 75 S HA -0.079 4.393 4.470 0.003 0.000 0.224 75 S C 1.974 176.625 174.600 0.085 0.000 1.029 75 S CA 0.933 59.171 58.200 0.063 0.000 0.988 75 S CB -0.745 62.468 63.200 0.023 0.000 0.838 75 S HN 0.460 nan 8.310 nan 0.000 0.462 76 I N 0.269 120.901 120.570 0.103 0.000 2.202 76 I HA -0.104 4.067 4.170 0.003 0.000 0.242 76 I C 2.556 178.751 176.117 0.130 0.000 1.091 76 I CA 1.753 63.115 61.300 0.103 0.000 1.368 76 I CB -0.587 37.474 38.000 0.101 0.000 1.058 76 I HN 0.288 nan 8.210 nan 0.000 0.410 77 Y N 1.997 122.350 120.300 0.088 0.000 2.114 77 Y HA -0.356 4.195 4.550 0.003 0.000 0.282 77 Y C 2.194 178.145 175.900 0.085 0.000 1.165 77 Y CA 2.052 60.211 58.100 0.099 0.000 1.148 77 Y CB -0.278 38.314 38.460 0.221 0.000 0.972 77 Y HN 0.176 nan 8.280 nan 0.000 0.504 78 D N -1.035 119.475 120.400 0.182 0.000 2.183 78 D HA -0.116 4.525 4.640 0.003 0.000 0.203 78 D C 2.138 178.469 176.300 0.052 0.000 0.969 78 D CA 1.699 55.758 54.000 0.098 0.000 0.842 78 D CB -0.298 40.591 40.800 0.149 0.000 0.957 78 D HN 0.397 nan 8.370 nan 0.000 0.484 79 T N 0.597 115.186 114.554 0.058 0.000 2.708 79 T HA -0.112 4.240 4.350 0.003 0.000 0.266 79 T C 2.126 176.857 174.700 0.052 0.000 1.037 79 T CA 0.928 63.083 62.100 0.091 0.000 1.146 79 T CB -0.134 68.777 68.868 0.071 0.000 0.865 79 T HN 0.145 nan 8.240 nan 0.000 0.435 80 M N 0.911 120.487 119.600 -0.039 0.000 2.149 80 M HA -0.140 4.342 4.480 0.003 0.000 0.261 80 M C 2.513 178.730 176.300 -0.138 0.000 1.064 80 M CA 1.332 56.569 55.300 -0.104 0.000 1.102 80 M CB -0.317 32.184 32.600 -0.165 0.000 1.369 80 M HN 0.119 nan 8.290 nan 0.000 0.408 81 Q N -0.601 119.088 119.800 -0.185 0.000 2.096 81 Q HA -0.042 4.300 4.340 0.003 0.000 0.197 81 Q C 1.974 177.962 176.000 -0.021 0.000 0.964 81 Q CA 1.324 57.043 55.803 -0.139 0.000 0.838 81 Q CB -0.859 27.762 28.738 -0.195 0.000 0.906 81 Q HN 0.511 nan 8.270 nan 0.000 0.444 82 F N 2.706 122.605 119.950 -0.086 0.000 2.102 82 F HA -0.085 4.444 4.527 0.003 0.000 0.298 82 F C 1.277 177.048 175.800 -0.048 0.000 1.105 82 F CA 0.367 58.337 58.000 -0.049 0.000 1.239 82 F CB -0.205 38.778 39.000 -0.028 0.000 0.991 82 F HN 0.036 nan 8.300 nan 0.000 0.474 83 I N -0.449 120.056 120.570 -0.108 0.000 2.993 83 I HA 0.003 4.175 4.170 0.003 0.000 0.286 83 I C 1.325 177.298 176.117 -0.239 0.000 1.215 83 I CA -0.466 60.709 61.300 -0.209 0.000 1.393 83 I CB 0.574 38.550 38.000 -0.040 0.000 1.371 83 I HN 0.094 nan 8.210 nan 0.000 0.602 84 K N 2.231 122.494 120.400 -0.228 0.000 2.025 84 K HA 0.090 4.411 4.320 0.003 0.000 0.207 84 K C -1.526 174.991 176.600 -0.138 0.000 1.049 84 K CA 0.665 56.843 56.287 -0.183 0.000 0.933 84 K CB -1.424 30.977 32.500 -0.165 0.000 0.714 84 K HN 0.562 nan 8.250 nan 0.000 0.438 85 P HA -0.021 nan 4.420 nan 0.000 0.266 85 P C -0.949 176.275 177.300 -0.126 0.000 1.195 85 P CA 0.185 63.212 63.100 -0.122 0.000 0.768 85 P CB 0.318 31.944 31.700 -0.124 0.000 0.838 86 D N 1.247 121.571 120.400 -0.127 0.000 2.493 86 D HA 0.032 4.674 4.640 0.003 0.000 0.240 86 D C -0.103 176.098 176.300 -0.164 0.000 1.142 86 D CA 0.376 54.298 54.000 -0.129 0.000 0.872 86 D CB 0.289 41.021 40.800 -0.113 0.000 1.173 86 D HN -0.023 nan 8.370 nan 0.000 0.467 87 V N 2.513 122.341 119.914 -0.144 0.000 2.348 87 V HA 0.125 4.247 4.120 0.003 0.000 0.270 87 V C 0.646 176.660 176.094 -0.132 0.000 1.037 87 V CA -0.559 61.649 62.300 -0.153 0.000 0.872 87 V CB 1.209 32.962 31.823 -0.116 0.000 1.002 87 V HN 0.466 nan 8.190 nan 0.000 0.464 88 S N 4.637 120.242 115.700 -0.157 0.000 2.513 88 S HA 0.503 4.975 4.470 0.003 0.000 0.276 88 S C 0.293 174.904 174.600 0.019 0.000 1.254 88 S CA -0.438 57.748 58.200 -0.023 0.000 1.053 88 S CB 0.592 63.839 63.200 0.078 0.000 0.958 88 S HN 0.948 nan 8.310 nan 0.000 0.491 89 T N 2.850 117.428 114.554 0.040 0.000 2.895 89 T HA 0.727 5.079 4.350 0.003 0.000 0.283 89 T C -0.412 174.341 174.700 0.088 0.000 1.014 89 T CA -0.760 61.352 62.100 0.019 0.000 1.037 89 T CB 0.754 69.613 68.868 -0.015 0.000 1.006 89 T HN 0.506 nan 8.240 nan 0.000 0.468 90 I N 1.735 122.303 120.570 -0.004 0.000 2.500 90 I HA 0.323 4.494 4.170 0.003 0.000 0.286 90 I C -0.105 176.074 176.117 0.105 0.000 1.063 90 I CA -0.787 60.526 61.300 0.022 0.000 1.062 90 I CB 1.697 39.525 38.000 -0.287 0.000 1.223 90 I HN 0.831 nan 8.210 nan 0.000 0.435 91 C N 9.007 128.389 119.300 0.137 0.000 2.482 91 C HA 0.731 5.192 4.460 0.003 0.000 0.378 91 C C 0.270 175.364 174.990 0.174 0.000 1.284 91 C CA -0.485 58.620 59.018 0.145 0.000 1.826 91 C CB -0.829 26.975 27.740 0.107 0.000 2.473 91 C HN 0.805 nan 8.230 nan 0.000 0.562 92 M N 6.332 126.051 119.600 0.198 0.000 2.395 92 M HA 0.680 5.162 4.480 0.003 0.000 0.307 92 M C 0.568 176.942 176.300 0.125 0.000 1.091 92 M CA 0.344 55.746 55.300 0.169 0.000 0.919 92 M CB 1.689 34.414 32.600 0.208 0.000 1.662 92 M HN 0.989 nan 8.290 nan 0.000 0.440 93 G N 2.685 111.540 108.800 0.091 0.000 4.886 93 G HA2 -0.261 3.701 3.960 0.003 0.000 0.305 93 G HA3 -0.261 3.701 3.960 0.003 0.000 0.305 93 G C -0.338 174.608 174.900 0.076 0.000 1.483 93 G CA 0.684 45.828 45.100 0.072 0.000 1.029 93 G HN 1.243 nan 8.290 nan 0.000 0.746 94 Q N -0.882 118.968 119.800 0.084 0.000 2.534 94 Q HA 0.749 5.091 4.340 0.003 0.000 0.290 94 Q C -0.993 175.055 176.000 0.080 0.000 0.991 94 Q CA -0.472 55.381 55.803 0.084 0.000 0.783 94 Q CB 2.039 30.829 28.738 0.087 0.000 1.470 94 Q HN 2.026 nan 8.270 nan 0.000 0.406 95 A N 0.730 123.590 122.820 0.066 0.000 2.569 95 A HA 0.791 5.113 4.320 0.003 0.000 0.282 95 A C -1.174 176.418 177.584 0.014 0.000 1.165 95 A CA -0.101 51.965 52.037 0.050 0.000 0.747 95 A CB 1.033 20.065 19.000 0.054 0.000 1.215 95 A HN 0.873 nan 8.150 nan 0.000 0.431 96 A N 1.891 124.707 122.820 -0.007 0.000 2.330 96 A HA 0.853 5.174 4.320 0.003 0.000 0.327 96 A C 0.908 178.406 177.584 -0.144 0.000 1.155 96 A CA 0.423 52.406 52.037 -0.089 0.000 0.803 96 A CB 0.879 19.842 19.000 -0.061 0.000 1.208 96 A HN 2.400 nan 8.150 nan 0.000 0.477 97 S N 1.131 116.658 115.700 -0.288 0.000 4.150 97 S HA -0.367 4.105 4.470 0.003 0.000 0.541 97 S C 1.673 176.223 174.600 -0.082 0.000 1.860 97 S CA 2.758 60.764 58.200 -0.324 0.000 4.226 97 S CB -1.307 61.585 63.200 -0.514 0.000 0.445 97 S HN 1.884 nan 8.310 nan 0.000 0.470 98 M N 2.554 122.131 119.600 -0.039 0.000 2.202 98 M HA 0.112 4.594 4.480 0.003 0.000 0.262 98 M C 1.936 178.292 176.300 0.093 0.000 1.063 98 M CA 2.788 58.102 55.300 0.024 0.000 1.097 98 M CB -1.385 31.218 32.600 0.005 0.000 1.382 98 M HN 0.607 nan 8.290 nan 0.000 0.413 99 G N -0.860 107.972 108.800 0.053 0.000 2.418 99 G HA2 -0.115 3.847 3.960 0.003 0.000 0.217 99 G HA3 -0.115 3.847 3.960 0.003 0.000 0.217 99 G C 1.537 176.479 174.900 0.070 0.000 1.158 99 G CA 0.961 46.101 45.100 0.066 0.000 0.771 99 G HN 0.664 nan 8.290 nan 0.000 0.545 100 A N 0.028 122.877 122.820 0.048 0.000 1.968 100 A HA 0.170 4.492 4.320 0.003 0.000 0.217 100 A C 2.123 179.755 177.584 0.079 0.000 1.169 100 A CA 1.337 53.397 52.037 0.039 0.000 0.638 100 A CB -0.430 18.566 19.000 -0.007 0.000 0.812 100 A HN 0.394 nan 8.150 nan 0.000 0.446 101 F N 0.557 120.484 119.950 -0.037 0.000 2.163 101 F HA -0.048 4.481 4.527 0.003 0.000 0.297 101 F C 1.846 177.635 175.800 -0.017 0.000 1.094 101 F CA 1.439 59.419 58.000 -0.034 0.000 1.290 101 F CB -0.150 38.819 39.000 -0.051 0.000 1.017 101 F HN 0.124 nan 8.300 nan 0.000 0.483 102 L N -0.316 121.010 121.223 0.170 0.000 2.046 102 L HA -0.205 4.136 4.340 0.003 0.000 0.208 102 L C 2.438 179.289 176.870 -0.031 0.000 1.077 102 L CA 0.916 55.803 54.840 0.078 0.000 0.747 102 L CB -0.934 41.205 42.059 0.134 0.000 0.896 102 L HN 0.281 nan 8.230 nan 0.000 0.432 103 L N -0.358 120.858 121.223 -0.012 0.000 2.013 103 L HA -0.248 4.093 4.340 0.003 0.000 0.212 103 L C 2.470 179.284 176.870 -0.092 0.000 1.073 103 L CA 2.337 57.159 54.840 -0.029 0.000 0.753 103 L CB -0.841 41.222 42.059 0.008 0.000 0.890 103 L HN 0.129 nan 8.230 nan 0.000 0.432 104 T N -1.421 113.051 114.554 -0.137 0.000 3.088 104 T HA 0.100 4.452 4.350 0.003 0.000 0.259 104 T C 1.565 176.062 174.700 -0.337 0.000 1.122 104 T CA 0.748 62.749 62.100 -0.164 0.000 1.095 104 T CB -0.209 68.601 68.868 -0.096 0.000 0.930 104 T HN 0.513 nan 8.240 nan 0.000 0.508 105 A N 0.344 122.882 122.820 -0.471 0.000 2.208 105 A HA 0.503 4.825 4.320 0.003 0.000 0.209 105 A C 1.440 178.797 177.584 -0.378 0.000 1.161 105 A CA 0.371 51.983 52.037 -0.708 0.000 0.782 105 A CB -0.659 18.102 19.000 -0.398 0.000 0.816 105 A HN 0.540 nan 8.150 nan 0.000 0.477 106 G N -0.812 107.857 108.800 -0.219 0.000 2.699 106 G HA2 0.436 4.398 3.960 0.003 0.000 0.246 106 G HA3 0.436 4.398 3.960 0.003 0.000 0.246 106 G C 0.463 175.300 174.900 -0.105 0.000 1.219 106 G CA 0.023 45.038 45.100 -0.142 0.000 0.866 106 G HN 0.879 nan 8.290 nan 0.000 0.572 107 A N 0.162 122.927 122.820 -0.092 0.000 2.566 107 A HA 0.371 4.693 4.320 0.003 0.000 0.245 107 A C 0.861 178.403 177.584 -0.070 0.000 1.056 107 A CA 0.230 52.224 52.037 -0.071 0.000 0.757 107 A CB -0.028 18.927 19.000 -0.075 0.000 0.979 107 A HN 0.848 nan 8.150 nan 0.000 0.508 108 K N 2.464 122.835 120.400 -0.047 0.000 2.489 108 K HA 0.358 4.679 4.320 0.003 0.000 0.278 108 K C 1.245 177.797 176.600 -0.079 0.000 1.000 108 K CA 1.240 57.494 56.287 -0.056 0.000 1.012 108 K CB -0.005 32.473 32.500 -0.037 0.000 0.903 108 K HN 1.814 nan 8.250 nan 0.000 0.485 109 G N 3.673 112.402 108.800 -0.118 0.000 2.268 109 G HA2 -0.301 3.660 3.960 0.003 0.000 0.240 109 G HA3 -0.301 3.660 3.960 0.003 0.000 0.240 109 G C 0.355 175.122 174.900 -0.222 0.000 1.010 109 G CA 0.509 45.531 45.100 -0.129 0.000 0.618 109 G HN 0.613 nan 8.290 nan 0.000 0.516 110 K N 0.321 120.581 120.400 -0.234 0.000 2.618 110 K HA 0.302 4.624 4.320 0.003 0.000 0.207 110 K C 0.413 176.794 176.600 -0.366 0.000 1.058 110 K CA -0.308 55.873 56.287 -0.177 0.000 1.086 110 K CB 0.706 33.227 32.500 0.034 0.000 0.827 110 K HN 0.254 nan 8.250 nan 0.000 0.481 111 R N 0.705 120.782 120.500 -0.704 0.000 2.393 111 R HA 0.431 4.773 4.340 0.003 0.000 0.315 111 R C -1.046 174.841 176.300 -0.688 0.000 0.952 111 R CA -0.475 55.357 56.100 -0.446 0.000 0.842 111 R CB 0.886 31.038 30.300 -0.248 0.000 1.163 111 R HN -0.084 nan 8.270 nan 0.000 0.450 112 F N 0.703 120.646 119.950 -0.011 0.000 2.576 112 F HA 0.467 4.995 4.527 0.002 0.000 0.313 112 F C -0.115 175.690 175.800 0.008 0.000 1.078 112 F CA -0.902 57.097 58.000 -0.001 0.000 0.921 112 F CB 1.692 40.686 39.000 -0.009 0.000 1.232 112 F HN 0.321 nan 8.300 nan 0.000 0.459 113 C N 2.915 122.343 119.300 0.214 0.000 2.382 113 C HA 0.661 5.123 4.460 0.003 0.000 0.327 113 C C -0.172 174.902 174.990 0.141 0.000 1.250 113 C CA -0.689 58.417 59.018 0.147 0.000 1.707 113 C CB 0.856 28.655 27.740 0.099 0.000 2.272 113 C HN 0.493 nan 8.230 nan 0.000 0.506 114 L N 5.042 126.334 121.223 0.116 0.000 2.464 114 L HA 0.268 4.609 4.340 0.003 0.000 0.264 114 L C -1.220 175.682 176.870 0.053 0.000 1.199 114 L CA -1.338 53.547 54.840 0.076 0.000 0.818 114 L CB 0.022 42.130 42.059 0.081 0.000 1.102 114 L HN 0.451 nan 8.230 nan 0.000 0.473 115 P HA -0.122 nan 4.420 nan 0.000 0.216 115 P C 0.425 177.739 177.300 0.024 0.000 1.150 115 P CA 1.426 64.534 63.100 0.014 0.000 0.843 115 P CB 0.233 31.923 31.700 -0.018 0.000 0.787 116 N N -1.625 117.089 118.700 0.024 0.000 2.203 116 N HA 0.052 4.794 4.740 0.003 0.000 0.207 116 N C 0.124 175.655 175.510 0.036 0.000 1.130 116 N CA 0.167 53.232 53.050 0.025 0.000 0.861 116 N CB 0.127 38.623 38.487 0.016 0.000 1.005 116 N HN 0.177 nan 8.380 nan 0.000 0.507 117 S N 0.771 116.501 115.700 0.050 0.000 2.584 117 S HA 0.332 4.804 4.470 0.003 0.000 0.270 117 S C 0.355 174.992 174.600 0.062 0.000 1.346 117 S CA -0.273 57.964 58.200 0.063 0.000 1.018 117 S CB 1.463 64.711 63.200 0.081 0.000 0.899 117 S HN 0.109 nan 8.310 nan 0.000 0.542 118 R N 0.392 120.935 120.500 0.072 0.000 2.807 118 R HA 0.735 5.077 4.340 0.003 0.000 0.276 118 R C -1.488 174.871 176.300 0.097 0.000 0.979 118 R CA -0.965 55.187 56.100 0.088 0.000 0.928 118 R CB 2.123 32.483 30.300 0.100 0.000 1.191 118 R HN 0.520 nan 8.270 nan 0.000 0.471 119 V N 2.845 122.813 119.914 0.089 0.000 2.769 119 V HA 0.548 4.670 4.120 0.003 0.000 0.312 119 V C -0.305 175.790 176.094 0.001 0.000 1.061 119 V CA -0.784 61.538 62.300 0.037 0.000 0.931 119 V CB 2.032 33.860 31.823 0.008 0.000 1.010 119 V HN 0.639 nan 8.190 nan 0.000 0.433 120 M N 6.034 125.570 119.600 -0.107 0.000 2.386 120 M HA 0.666 5.148 4.480 0.003 0.000 0.293 120 M C -1.650 174.456 176.300 -0.323 0.000 1.120 120 M CA -0.555 54.548 55.300 -0.329 0.000 0.909 120 M CB 2.018 34.295 32.600 -0.537 0.000 1.661 120 M HN 0.792 nan 8.290 nan 0.000 0.452 121 I N 1.991 122.357 120.570 -0.340 0.000 2.646 121 I HA 0.754 4.926 4.170 0.003 0.000 0.299 121 I C -1.107 174.889 176.117 -0.202 0.000 1.036 121 I CA -0.496 60.650 61.300 -0.256 0.000 1.074 121 I CB 2.434 40.347 38.000 -0.144 0.000 1.258 121 I HN 0.883 nan 8.210 nan 0.000 0.430 122 H N 2.290 121.298 119.070 -0.103 0.000 2.967 122 H HA 0.358 4.916 4.556 0.003 0.000 0.318 122 H C -1.833 173.458 175.328 -0.061 0.000 1.375 122 H CA -1.175 54.818 56.048 -0.092 0.000 1.132 122 H CB 1.315 31.009 29.762 -0.113 0.000 1.848 122 H HN 0.820 nan 8.280 nan 0.000 0.524 123 Q N 0.581 120.459 119.800 0.130 0.000 2.396 123 Q HA 0.467 4.809 4.340 0.003 0.000 0.221 123 Q C -2.578 173.419 176.000 -0.004 0.000 1.025 123 Q CA -1.838 53.989 55.803 0.040 0.000 0.946 123 Q CB 0.327 29.059 28.738 -0.009 0.000 1.224 123 Q HN 0.319 nan 8.270 nan 0.000 0.539 124 P HA 0.040 nan 4.420 nan 0.000 0.267 124 P C -1.277 175.964 177.300 -0.099 0.000 1.200 124 P CA 0.129 63.197 63.100 -0.053 0.000 0.772 124 P CB 0.378 32.047 31.700 -0.052 0.000 0.855 125 L N 1.705 122.868 121.223 -0.100 0.000 2.354 125 L HA 0.888 5.230 4.340 0.003 0.000 0.269 125 L C 0.812 177.658 176.870 -0.040 0.000 1.005 125 L CA 0.037 54.823 54.840 -0.089 0.000 0.819 125 L CB 2.077 44.063 42.059 -0.122 0.000 1.311 125 L HN 0.528 nan 8.230 nan 0.000 0.423 126 G N -0.296 108.491 108.800 -0.021 0.000 2.663 126 G HA2 0.777 4.738 3.960 0.003 0.000 0.299 126 G HA3 0.777 4.738 3.960 0.003 0.000 0.299 126 G C -1.523 173.391 174.900 0.022 0.000 1.372 126 G CA -0.265 44.841 45.100 0.009 0.000 0.781 126 G HN 0.825 nan 8.290 nan 0.000 0.491 127 G N -1.774 107.057 108.800 0.051 0.000 2.732 127 G HA2 0.650 4.611 3.960 0.003 0.000 0.296 127 G HA3 0.650 4.611 3.960 0.003 0.000 0.296 127 G C -2.364 172.606 174.900 0.117 0.000 1.448 127 G CA -0.426 44.708 45.100 0.056 0.000 0.911 127 G HN 1.194 nan 8.290 nan 0.000 0.528 128 Y N 0.354 120.621 120.300 -0.056 0.000 2.581 128 Y HA 0.676 5.228 4.550 0.003 0.000 0.337 128 Y C -1.272 174.577 175.900 -0.085 0.000 1.108 128 Y CA -0.841 57.196 58.100 -0.105 0.000 1.033 128 Y CB 2.249 40.616 38.460 -0.154 0.000 1.318 128 Y HN 0.492 nan 8.280 nan 0.000 0.459 129 Q N 2.664 121.944 119.800 -0.867 0.000 2.347 129 Q HA 0.735 5.076 4.340 0.003 0.000 0.271 129 Q C -0.670 174.816 176.000 -0.856 0.000 1.064 129 Q CA -0.362 55.090 55.803 -0.586 0.000 0.800 129 Q CB 2.357 30.862 28.738 -0.388 0.000 1.304 129 Q HN 1.078 nan 8.270 nan 0.000 0.438 130 G N 1.061 109.656 108.800 -0.342 0.000 2.345 130 G HA2 0.041 4.003 3.960 0.003 0.000 0.285 130 G HA3 0.041 4.003 3.960 0.003 0.000 0.285 130 G C -1.380 173.532 174.900 0.020 0.000 1.297 130 G CA -0.894 44.110 45.100 -0.160 0.000 0.875 130 G HN 0.399 nan 8.290 nan 0.000 0.506 131 Q N -0.186 119.658 119.800 0.073 0.000 2.421 131 Q HA 0.442 4.784 4.340 0.003 0.000 0.255 131 Q C 1.751 177.811 176.000 0.100 0.000 1.013 131 Q CA 0.200 56.045 55.803 0.071 0.000 0.895 131 Q CB 1.373 30.149 28.738 0.064 0.000 1.271 131 Q HN 0.930 nan 8.270 nan 0.000 0.460 132 A N 2.058 124.917 122.820 0.066 0.000 1.903 132 A HA -0.245 4.077 4.320 0.003 0.000 0.219 132 A C 2.050 179.671 177.584 0.062 0.000 1.191 132 A CA 2.473 54.547 52.037 0.061 0.000 0.638 132 A CB -0.988 18.034 19.000 0.037 0.000 0.823 132 A HN 0.876 nan 8.150 nan 0.000 0.451 133 T N 0.273 114.859 114.554 0.054 0.000 2.665 133 T HA -0.164 4.188 4.350 0.003 0.000 0.268 133 T C 1.490 176.222 174.700 0.053 0.000 1.035 133 T CA 1.635 63.761 62.100 0.043 0.000 1.151 133 T CB -0.472 68.418 68.868 0.037 0.000 0.862 133 T HN 0.527 nan 8.240 nan 0.000 0.438 134 D N 0.740 121.199 120.400 0.098 0.000 2.144 134 D HA 0.035 4.676 4.640 0.003 0.000 0.200 134 D C 2.128 178.461 176.300 0.056 0.000 0.978 134 D CA 0.619 54.695 54.000 0.127 0.000 0.833 134 D CB -0.337 40.623 40.800 0.268 0.000 0.961 134 D HN 0.359 nan 8.370 nan 0.000 0.470 135 I N 0.924 121.576 120.570 0.136 0.000 2.208 135 I HA -0.281 3.890 4.170 0.003 0.000 0.245 135 I C 2.449 178.581 176.117 0.025 0.000 1.097 135 I CA 1.096 62.462 61.300 0.110 0.000 1.363 135 I CB -0.058 38.032 38.000 0.151 0.000 1.051 135 I HN -0.088 nan 8.210 nan 0.000 0.413 136 E N 1.579 121.791 120.200 0.020 0.000 2.051 136 E HA -0.210 4.142 4.350 0.003 0.000 0.192 136 E C 2.027 178.602 176.600 -0.043 0.000 0.991 136 E CA 1.634 58.030 56.400 -0.006 0.000 0.799 136 E CB -0.337 29.361 29.700 -0.002 0.000 0.748 136 E HN 0.446 nan 8.360 nan 0.000 0.449 137 I N 0.409 120.944 120.570 -0.059 0.000 2.118 137 I HA -0.340 3.832 4.170 0.003 0.000 0.241 137 I C 2.496 178.468 176.117 -0.241 0.000 1.070 137 I CA 1.760 62.977 61.300 -0.139 0.000 1.327 137 I CB -0.506 37.409 38.000 -0.142 0.000 1.034 137 I HN 0.308 nan 8.210 nan 0.000 0.405 138 H N 0.229 119.133 119.070 -0.277 0.000 2.395 138 H HA -0.024 4.534 4.556 0.003 0.000 0.299 138 H C 2.359 177.586 175.328 -0.169 0.000 1.070 138 H CA 1.363 57.228 56.048 -0.305 0.000 1.356 138 H CB -0.004 29.382 29.762 -0.626 0.000 1.401 138 H HN 0.382 nan 8.280 nan 0.000 0.524 139 A N 1.435 124.238 122.820 -0.028 0.000 1.902 139 A HA -0.180 4.141 4.320 0.003 0.000 0.217 139 A C 2.465 180.023 177.584 -0.044 0.000 1.181 139 A CA 1.167 53.192 52.037 -0.020 0.000 0.623 139 A CB -0.462 18.536 19.000 -0.004 0.000 0.818 139 A HN 0.269 nan 8.150 nan 0.000 0.443 140 R N -0.837 119.626 120.500 -0.062 0.000 2.083 140 R HA -0.200 4.142 4.340 0.003 0.000 0.237 140 R C 2.304 178.556 176.300 -0.080 0.000 1.137 140 R CA 1.792 57.852 56.100 -0.066 0.000 0.951 140 R CB -0.224 30.033 30.300 -0.073 0.000 0.851 140 R HN 0.669 nan 8.270 nan 0.000 0.434 141 E N 0.997 121.127 120.200 -0.116 0.000 2.051 141 E HA -0.167 4.185 4.350 0.003 0.000 0.192 141 E C 1.757 178.307 176.600 -0.083 0.000 0.991 141 E CA 1.182 57.510 56.400 -0.120 0.000 0.799 141 E CB -0.284 29.301 29.700 -0.192 0.000 0.748 141 E HN 0.334 nan 8.360 nan 0.000 0.449 142 I N -0.083 120.448 120.570 -0.065 0.000 2.286 142 I HA -0.236 3.936 4.170 0.003 0.000 0.248 142 I C 1.919 178.009 176.117 -0.045 0.000 1.115 142 I CA 0.887 62.159 61.300 -0.046 0.000 1.392 142 I CB 0.025 38.010 38.000 -0.026 0.000 1.065 142 I HN 0.209 nan 8.210 nan 0.000 0.418 143 L N 0.394 121.592 121.223 -0.041 0.000 2.083 143 L HA -0.240 4.102 4.340 0.003 0.000 0.209 143 L C 2.517 179.364 176.870 -0.037 0.000 1.083 143 L CA 1.376 56.195 54.840 -0.035 0.000 0.752 143 L CB -0.635 41.406 42.059 -0.030 0.000 0.899 143 L HN 0.154 nan 8.230 nan 0.000 0.433 144 K N -0.284 120.089 120.400 -0.045 0.000 2.026 144 K HA -0.137 4.185 4.320 0.003 0.000 0.208 144 K C 2.070 178.641 176.600 -0.048 0.000 1.048 144 K CA 1.305 57.566 56.287 -0.045 0.000 0.929 144 K CB -0.277 32.192 32.500 -0.051 0.000 0.713 144 K HN 0.094 nan 8.250 nan 0.000 0.439 145 V N 1.918 121.796 119.914 -0.059 0.000 2.343 145 V HA -0.265 3.857 4.120 0.003 0.000 0.247 145 V C 2.381 178.429 176.094 -0.075 0.000 1.051 145 V CA 1.701 63.957 62.300 -0.074 0.000 1.036 145 V CB -0.436 31.339 31.823 -0.081 0.000 0.654 145 V HN 0.346 nan 8.190 nan 0.000 0.451 146 K N 0.355 120.720 120.400 -0.059 0.000 2.020 146 K HA -0.213 4.109 4.320 0.003 0.000 0.212 146 K C 2.169 178.750 176.600 -0.032 0.000 1.050 146 K CA 2.033 58.293 56.287 -0.046 0.000 0.929 146 K CB -0.750 31.731 32.500 -0.033 0.000 0.714 146 K HN 0.484 nan 8.250 nan 0.000 0.443 147 G N 0.926 109.711 108.800 -0.026 0.000 2.421 147 G HA2 -0.322 3.639 3.960 0.003 0.000 0.216 147 G HA3 -0.322 3.639 3.960 0.003 0.000 0.216 147 G C 1.562 176.457 174.900 -0.010 0.000 1.171 147 G CA 1.165 46.257 45.100 -0.013 0.000 0.775 147 G HN 0.366 nan 8.290 nan 0.000 0.543 148 R N -0.272 120.214 120.500 -0.024 0.000 2.073 148 R HA -0.026 4.315 4.340 0.003 0.000 0.234 148 R C 2.548 178.841 176.300 -0.011 0.000 1.134 148 R CA 1.653 57.742 56.100 -0.019 0.000 0.952 148 R CB -0.382 29.896 30.300 -0.036 0.000 0.850 148 R HN 0.249 nan 8.270 nan 0.000 0.433 149 M N 0.944 120.508 119.600 -0.060 0.000 2.117 149 M HA -0.102 4.380 4.480 0.003 0.000 0.262 149 M C 1.642 177.993 176.300 0.085 0.000 1.065 149 M CA 1.460 56.719 55.300 -0.068 0.000 1.114 149 M CB -1.286 31.179 32.600 -0.225 0.000 1.361 149 M HN 0.196 nan 8.290 nan 0.000 0.408 150 N N 0.782 119.510 118.700 0.047 0.000 2.120 150 N HA -0.154 4.588 4.740 0.003 0.000 0.188 150 N C 1.642 177.200 175.510 0.081 0.000 1.024 150 N CA 1.250 54.343 53.050 0.073 0.000 0.852 150 N CB -0.286 38.226 38.487 0.043 0.000 1.003 150 N HN 0.520 nan 8.380 nan 0.000 0.424 151 E N 0.511 120.747 120.200 0.061 0.000 2.077 151 E HA -0.082 4.269 4.350 0.003 0.000 0.193 151 E C 2.012 178.656 176.600 0.072 0.000 0.989 151 E CA 0.663 57.092 56.400 0.049 0.000 0.800 151 E CB -0.079 29.640 29.700 0.032 0.000 0.746 151 E HN 0.299 nan 8.360 nan 0.000 0.452 152 L N 0.166 121.467 121.223 0.130 0.000 2.109 152 L HA -0.115 4.226 4.340 0.003 0.000 0.207 152 L C 2.519 179.514 176.870 0.209 0.000 1.086 152 L CA 0.456 55.405 54.840 0.182 0.000 0.760 152 L CB -0.232 41.971 42.059 0.241 0.000 0.910 152 L HN 0.237 nan 8.230 nan 0.000 0.437 153 M N -0.341 119.404 119.600 0.241 0.000 2.108 153 M HA -0.207 4.274 4.480 0.003 0.000 0.261 153 M C 2.549 178.915 176.300 0.110 0.000 1.066 153 M CA 2.067 57.475 55.300 0.181 0.000 1.107 153 M CB -1.029 31.704 32.600 0.221 0.000 1.356 153 M HN 0.316 nan 8.290 nan 0.000 0.406 154 A N 0.110 122.974 122.820 0.073 0.000 1.873 154 A HA -0.152 4.169 4.320 0.003 0.000 0.215 154 A C 2.168 179.739 177.584 -0.023 0.000 1.186 154 A CA 1.286 53.331 52.037 0.014 0.000 0.616 154 A CB -0.947 18.057 19.000 0.007 0.000 0.823 154 A HN 0.418 nan 8.150 nan 0.000 0.442 155 L N -0.313 120.887 121.223 -0.039 0.000 1.978 155 L HA -0.273 4.069 4.340 0.003 0.000 0.218 155 L C 2.415 179.165 176.870 -0.200 0.000 1.075 155 L CA 2.595 57.349 54.840 -0.143 0.000 0.767 155 L CB -0.856 41.078 42.059 -0.208 0.000 0.890 155 L HN 0.553 nan 8.230 nan 0.000 0.434 156 H N -1.312 117.737 119.070 -0.035 0.000 2.428 156 H HA -0.031 4.526 4.556 0.003 0.000 0.296 156 H C 2.093 177.387 175.328 -0.057 0.000 1.062 156 H CA 1.905 57.919 56.048 -0.056 0.000 1.350 156 H CB -0.354 29.352 29.762 -0.093 0.000 1.403 156 H HN 0.593 nan 8.280 nan 0.000 0.533 157 T N -3.167 111.415 114.554 0.047 0.000 3.014 157 T HA 0.168 4.520 4.350 0.003 0.000 0.263 157 T C 1.859 176.514 174.700 -0.075 0.000 1.078 157 T CA 0.960 63.055 62.100 -0.009 0.000 1.135 157 T CB 0.071 68.924 68.868 -0.024 0.000 0.895 157 T HN 0.470 nan 8.240 nan 0.000 0.480 158 G N 0.907 109.660 108.800 -0.078 0.000 2.176 158 G HA2 -0.214 3.748 3.960 0.003 0.000 0.253 158 G HA3 -0.214 3.748 3.960 0.003 0.000 0.253 158 G C 0.002 174.830 174.900 -0.119 0.000 0.979 158 G CA -0.031 45.014 45.100 -0.092 0.000 0.641 158 G HN 0.626 nan 8.290 nan 0.000 0.530 159 Q N 0.908 120.614 119.800 -0.157 0.000 2.312 159 Q HA 0.517 4.859 4.340 0.003 0.000 0.236 159 Q C 1.058 177.000 176.000 -0.095 0.000 0.965 159 Q CA 0.447 56.140 55.803 -0.183 0.000 0.894 159 Q CB 1.348 29.914 28.738 -0.287 0.000 1.225 159 Q HN 0.806 nan 8.270 nan 0.000 0.478 160 S N 0.293 115.948 115.700 -0.074 0.000 2.593 160 S HA 0.035 4.507 4.470 0.003 0.000 0.269 160 S C 1.120 175.707 174.600 -0.020 0.000 1.334 160 S CA -0.622 57.554 58.200 -0.040 0.000 1.015 160 S CB 0.529 63.711 63.200 -0.031 0.000 0.912 160 S HN 0.610 nan 8.310 nan 0.000 0.541 161 L N 1.334 122.551 121.223 -0.009 0.000 2.042 161 L HA -0.066 4.275 4.340 0.003 0.000 0.210 161 L C 2.196 179.074 176.870 0.013 0.000 1.076 161 L CA 2.063 56.907 54.840 0.006 0.000 0.749 161 L CB -1.285 40.777 42.059 0.005 0.000 0.893 161 L HN 0.837 nan 8.230 nan 0.000 0.432 162 E N -0.746 119.458 120.200 0.007 0.000 2.110 162 E HA -0.250 4.102 4.350 0.003 0.000 0.193 162 E C 2.162 178.775 176.600 0.021 0.000 0.988 162 E CA 1.285 57.692 56.400 0.012 0.000 0.804 162 E CB -0.339 29.364 29.700 0.005 0.000 0.745 162 E HN 0.529 nan 8.360 nan 0.000 0.458 163 Q N 0.226 120.036 119.800 0.016 0.000 2.046 163 Q HA -0.098 4.243 4.340 0.003 0.000 0.200 163 Q C 1.924 177.968 176.000 0.075 0.000 0.975 163 Q CA 1.135 56.957 55.803 0.031 0.000 0.836 163 Q CB -0.199 28.535 28.738 -0.008 0.000 0.896 163 Q HN 0.207 nan 8.270 nan 0.000 0.428 164 I N 0.985 121.597 120.570 0.071 0.000 2.151 164 I HA -0.285 3.886 4.170 0.003 0.000 0.243 164 I C 2.044 178.217 176.117 0.092 0.000 1.080 164 I CA 1.727 63.097 61.300 0.117 0.000 1.339 164 I CB -1.272 36.786 38.000 0.097 0.000 1.039 164 I HN 0.401 nan 8.210 nan 0.000 0.409 165 E N 0.223 120.458 120.200 0.059 0.000 2.058 165 E HA -0.229 4.123 4.350 0.003 0.000 0.194 165 E C 2.357 178.983 176.600 0.042 0.000 0.997 165 E CA 1.210 57.636 56.400 0.043 0.000 0.801 165 E CB -0.153 29.564 29.700 0.028 0.000 0.746 165 E HN 0.461 nan 8.360 nan 0.000 0.450 166 R N 0.594 121.122 120.500 0.046 0.000 2.081 166 R HA -0.124 4.218 4.340 0.003 0.000 0.235 166 R C 1.547 177.877 176.300 0.050 0.000 1.131 166 R CA 1.359 57.485 56.100 0.043 0.000 0.960 166 R CB -0.089 30.238 30.300 0.045 0.000 0.856 166 R HN 0.132 nan 8.270 nan 0.000 0.436 167 D N -0.804 119.641 120.400 0.075 0.000 2.347 167 D HA -0.045 4.597 4.640 0.003 0.000 0.213 167 D C 1.295 177.614 176.300 0.031 0.000 0.985 167 D CA 1.099 55.142 54.000 0.072 0.000 0.879 167 D CB 0.340 41.231 40.800 0.153 0.000 0.919 167 D HN 0.347 nan 8.370 nan 0.000 0.526 168 T N -3.037 111.541 114.554 0.040 0.000 3.044 168 T HA 0.135 4.487 4.350 0.003 0.000 0.260 168 T C 1.416 176.132 174.700 0.027 0.000 1.019 168 T CA -0.313 61.805 62.100 0.031 0.000 0.921 168 T CB 0.618 69.516 68.868 0.050 0.000 1.053 168 T HN -0.206 nan 8.240 nan 0.000 0.533 169 E N 1.953 122.165 120.200 0.019 0.000 2.085 169 E HA 0.017 4.369 4.350 0.003 0.000 0.194 169 E C 0.836 177.435 176.600 -0.001 0.000 0.994 169 E CA 1.044 57.448 56.400 0.007 0.000 0.801 169 E CB 0.154 29.860 29.700 0.009 0.000 0.743 169 E HN 0.611 nan 8.360 nan 0.000 0.453 170 R N 0.683 121.185 120.500 0.003 0.000 2.892 170 R HA 0.197 4.539 4.340 0.003 0.000 0.265 170 R C -0.710 175.585 176.300 -0.007 0.000 1.025 170 R CA -0.927 55.172 56.100 -0.001 0.000 0.982 170 R CB 0.994 31.299 30.300 0.008 0.000 1.185 170 R HN -0.100 nan 8.270 nan 0.000 0.484 171 D N 1.631 122.023 120.400 -0.014 0.000 2.648 171 D HA -0.076 4.566 4.640 0.003 0.000 0.229 171 D C -0.090 176.095 176.300 -0.192 0.000 1.119 171 D CA 0.966 54.895 54.000 -0.119 0.000 0.850 171 D CB 0.446 41.160 40.800 -0.142 0.000 1.169 171 D HN 0.185 nan 8.370 nan 0.000 0.489 172 R N 2.186 122.488 120.500 -0.330 0.000 2.514 172 R HA 0.383 4.725 4.340 0.003 0.000 0.296 172 R C -1.848 174.236 176.300 -0.361 0.000 1.012 172 R CA -0.556 55.400 56.100 -0.241 0.000 0.897 172 R CB 0.277 30.479 30.300 -0.162 0.000 1.184 172 R HN 0.145 nan 8.270 nan 0.000 0.440 173 F N 5.017 124.933 119.950 -0.056 0.000 2.404 173 F HA 0.549 5.077 4.527 0.003 0.000 0.339 173 F C -0.437 175.322 175.800 -0.068 0.000 1.105 173 F CA -0.649 57.319 58.000 -0.054 0.000 1.087 173 F CB 1.331 40.315 39.000 -0.026 0.000 1.143 173 F HN 0.258 nan 8.300 nan 0.000 0.491 174 L N 2.056 123.346 121.223 0.111 0.000 2.408 174 L HA 0.482 4.824 4.340 0.003 0.000 0.268 174 L C 0.039 176.950 176.870 0.068 0.000 0.986 174 L CA -0.656 54.210 54.840 0.043 0.000 0.820 174 L CB 2.006 44.037 42.059 -0.046 0.000 1.303 174 L HN 0.648 nan 8.230 nan 0.000 0.411 175 S N 1.201 116.934 115.700 0.056 0.000 2.596 175 S HA 0.463 4.935 4.470 0.003 0.000 0.260 175 S C 1.362 175.990 174.600 0.048 0.000 1.336 175 S CA 0.034 58.263 58.200 0.049 0.000 0.993 175 S CB 1.049 64.272 63.200 0.039 0.000 0.923 175 S HN 0.771 nan 8.310 nan 0.000 0.567 176 A N 1.260 124.109 122.820 0.048 0.000 1.883 176 A HA 0.060 4.382 4.320 0.003 0.000 0.217 176 A C -0.271 177.344 177.584 0.052 0.000 1.186 176 A CA 1.574 53.642 52.037 0.053 0.000 0.624 176 A CB -2.240 16.793 19.000 0.055 0.000 0.822 176 A HN 0.746 nan 8.150 nan 0.000 0.444 177 P HA -0.132 nan 4.420 nan 0.000 0.217 177 P C 1.071 178.403 177.300 0.054 0.000 1.150 177 P CA 1.435 64.563 63.100 0.047 0.000 0.832 177 P CB -0.101 31.624 31.700 0.041 0.000 0.787 178 E N -0.416 119.816 120.200 0.054 0.000 2.153 178 E HA -0.124 4.228 4.350 0.003 0.000 0.194 178 E C 2.084 178.736 176.600 0.086 0.000 0.988 178 E CA 1.104 57.543 56.400 0.065 0.000 0.811 178 E CB -0.496 29.233 29.700 0.047 0.000 0.746 178 E HN 0.165 nan 8.360 nan 0.000 0.466 179 A N 0.819 123.680 122.820 0.067 0.000 1.930 179 A HA -0.120 4.202 4.320 0.003 0.000 0.217 179 A C 2.464 180.106 177.584 0.096 0.000 1.175 179 A CA 0.937 53.021 52.037 0.079 0.000 0.627 179 A CB -0.503 18.527 19.000 0.049 0.000 0.815 179 A HN 0.105 nan 8.150 nan 0.000 0.443 180 V N 0.009 119.964 119.914 0.068 0.000 2.295 180 V HA -0.248 3.874 4.120 0.003 0.000 0.246 180 V C 2.574 178.705 176.094 0.060 0.000 1.049 180 V CA 2.428 64.757 62.300 0.049 0.000 1.024 180 V CB -0.690 31.156 31.823 0.039 0.000 0.648 180 V HN 0.716 nan 8.190 nan 0.000 0.447 181 E N -0.632 119.616 120.200 0.080 0.000 2.150 181 E HA -0.228 4.124 4.350 0.003 0.000 0.193 181 E C 1.957 178.620 176.600 0.106 0.000 0.985 181 E CA 1.212 57.658 56.400 0.078 0.000 0.814 181 E CB -0.347 29.400 29.700 0.080 0.000 0.752 181 E HN 0.690 nan 8.360 nan 0.000 0.466 182 Y N -0.758 119.546 120.300 0.006 0.000 2.516 182 Y HA 0.115 4.667 4.550 0.002 0.000 0.291 182 Y C 1.487 177.387 175.900 -0.001 0.000 1.131 182 Y CA 1.398 59.501 58.100 0.005 0.000 1.281 182 Y CB 0.414 38.880 38.460 0.009 0.000 1.013 182 Y HN 0.174 nan 8.280 nan 0.000 0.554 183 G N -0.468 108.375 108.800 0.072 0.000 2.175 183 G HA2 -0.298 3.664 3.960 0.003 0.000 0.244 183 G HA3 -0.298 3.664 3.960 0.003 0.000 0.244 183 G C 1.004 175.937 174.900 0.056 0.000 0.982 183 G CA 0.415 45.522 45.100 0.011 0.000 0.641 183 G HN 0.413 nan 8.290 nan 0.000 0.527 184 L N -0.098 121.208 121.223 0.139 0.000 2.093 184 L HA 0.212 4.553 4.340 0.003 0.000 0.208 184 L C 1.726 178.608 176.870 0.020 0.000 1.085 184 L CA 1.842 56.746 54.840 0.106 0.000 0.755 184 L CB -0.204 41.930 42.059 0.124 0.000 0.904 184 L HN 0.550 nan 8.230 nan 0.000 0.435 185 V N -6.210 113.705 119.914 0.003 0.000 3.126 185 V HA 0.371 4.493 4.120 0.003 0.000 0.314 185 V C 0.000 176.039 176.094 -0.092 0.000 1.138 185 V CA -0.887 61.374 62.300 -0.064 0.000 1.034 185 V CB 1.740 33.538 31.823 -0.042 0.000 1.075 185 V HN -0.075 nan 8.190 nan 0.000 0.442 186 D N 0.963 121.242 120.400 -0.202 0.000 2.201 186 D HA 0.149 4.790 4.640 0.003 0.000 0.209 186 D C 0.925 177.150 176.300 -0.125 0.000 0.961 186 D CA 1.754 55.638 54.000 -0.194 0.000 0.861 186 D CB 0.774 41.390 40.800 -0.306 0.000 0.997 186 D HN 0.876 nan 8.370 nan 0.000 0.486 187 S N -0.788 114.838 115.700 -0.123 0.000 2.643 187 S HA 0.503 4.975 4.470 0.003 0.000 0.270 187 S C -1.021 173.689 174.600 0.182 0.000 1.166 187 S CA -0.923 57.312 58.200 0.059 0.000 0.815 187 S CB 1.358 64.641 63.200 0.139 0.000 1.139 187 S HN -0.022 nan 8.310 nan 0.000 0.472 188 I N 1.228 121.904 120.570 0.177 0.000 2.353 188 I HA 0.374 4.546 4.170 0.003 0.000 0.293 188 I C -0.727 175.489 176.117 0.165 0.000 0.992 188 I CA -0.809 60.587 61.300 0.161 0.000 1.268 188 I CB 1.248 39.300 38.000 0.086 0.000 1.387 188 I HN 0.476 nan 8.210 nan 0.000 0.478 189 L N 6.153 127.447 121.223 0.118 0.000 2.275 189 L HA 0.342 4.684 4.340 0.003 0.000 0.288 189 L C 0.652 177.495 176.870 -0.044 0.000 1.046 189 L CA 0.049 54.878 54.840 -0.019 0.000 0.805 189 L CB 1.483 43.458 42.059 -0.141 0.000 1.193 189 L HN 0.721 nan 8.230 nan 0.000 0.426 190 T N 0.234 114.739 114.554 -0.082 0.000 3.114 190 T HA 0.194 4.546 4.350 0.003 0.000 0.240 190 T C 0.104 174.570 174.700 -0.389 0.000 0.983 190 T CA 0.353 62.320 62.100 -0.221 0.000 1.151 190 T CB 0.282 69.017 68.868 -0.221 0.000 0.974 190 T HN 0.404 nan 8.240 nan 0.000 0.442 191 H N 1.547 120.612 119.070 -0.009 0.000 2.667 191 H HA 0.490 5.047 4.556 0.003 0.000 0.353 191 H C -0.469 174.840 175.328 -0.032 0.000 1.072 191 H CA -0.952 55.087 56.048 -0.015 0.000 1.214 191 H CB 1.594 31.351 29.762 -0.008 0.000 1.600 191 H HN 0.030 nan 8.280 nan 0.000 0.527 192 R N 2.764 123.317 120.500 0.088 0.000 2.561 192 R HA -0.058 4.284 4.340 0.003 0.000 0.347 192 R C -0.426 175.885 176.300 0.018 0.000 0.916 192 R CA 0.258 56.366 56.100 0.013 0.000 1.063 192 R CB -0.539 29.762 30.300 0.002 0.000 0.916 192 R HN 0.595 nan 8.270 nan 0.000 0.410 193 N N 0.000 118.698 118.700 -0.004 0.000 1.763 193 N HA 0.000 4.742 4.740 0.003 0.000 0.220 193 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 193 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667