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 2vp9_1_A DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.718 174.700 0.029 0.000 1.109 12 T CA 0.000 62.109 62.100 0.015 0.000 1.349 12 T CB 0.000 68.875 68.868 0.012 0.000 0.612 13 K N 1.217 121.635 120.400 0.031 0.000 2.185 13 K HA 0.506 4.845 4.320 0.031 0.000 0.271 13 K C -0.559 176.103 176.600 0.103 0.000 1.013 13 K CA -0.732 55.594 56.287 0.065 0.000 0.943 13 K CB 0.623 33.173 32.500 0.084 0.000 0.998 13 K HN 0.290 nan 8.250 nan 0.000 0.468 14 Y N 1.358 121.669 120.300 0.019 0.000 2.597 14 Y HA 0.014 4.583 4.550 0.033 0.000 0.336 14 Y C 0.991 176.922 175.900 0.052 0.000 1.216 14 Y CA 1.212 59.330 58.100 0.029 0.000 1.463 14 Y CB 0.323 38.803 38.460 0.033 0.000 1.303 14 Y HN 0.873 nan 8.280 nan 0.000 0.576 15 A N 2.945 125.331 122.820 -0.723 0.000 3.721 15 A HA -0.366 3.973 4.320 0.031 0.000 0.270 15 A C 0.756 178.170 177.584 -0.284 0.000 1.036 15 A CA 1.111 52.822 52.037 -0.544 0.000 1.102 15 A CB -2.568 16.169 19.000 -0.439 0.000 1.100 15 A HN 0.868 nan 8.150 nan 0.000 0.887 16 E N -0.237 119.815 120.200 -0.247 0.000 2.608 16 E HA 0.303 4.672 4.350 0.031 0.000 0.259 16 E C 1.380 177.769 176.600 -0.351 0.000 0.951 16 E CA 1.465 57.621 56.400 -0.406 0.000 0.945 16 E CB -0.227 29.356 29.700 -0.195 0.000 0.916 16 E HN 1.926 nan 8.360 nan 0.000 0.477 17 G N 3.468 112.003 108.800 -0.442 0.000 2.269 17 G HA2 -0.344 3.635 3.960 0.031 0.000 0.277 17 G HA3 -0.344 3.635 3.960 0.031 0.000 0.277 17 G C 0.676 175.482 174.900 -0.157 0.000 1.008 17 G CA 1.011 45.970 45.100 -0.236 0.000 0.774 17 G HN 0.782 nan 8.290 nan 0.000 0.511 18 T N -3.855 110.599 114.554 -0.167 0.000 3.092 18 T HA 0.498 4.867 4.350 0.031 0.000 0.258 18 T C 0.477 175.147 174.700 -0.050 0.000 1.031 18 T CA 0.204 62.243 62.100 -0.102 0.000 0.925 18 T CB 0.613 69.404 68.868 -0.129 0.000 1.036 18 T HN 0.308 nan 8.240 nan 0.000 0.544 19 Q N 2.255 122.038 119.800 -0.027 0.000 2.356 19 Q HA 0.498 4.856 4.340 0.031 0.000 0.270 19 Q C -2.746 173.291 176.000 0.061 0.000 1.058 19 Q CA -1.855 53.971 55.803 0.037 0.000 0.802 19 Q CB 2.756 31.553 28.738 0.098 0.000 1.303 19 Q HN 0.270 nan 8.270 nan 0.000 0.444 20 P HA 0.247 nan 4.420 nan 0.000 0.282 20 P C -0.332 177.060 177.300 0.153 0.000 1.287 20 P CA -0.673 62.495 63.100 0.113 0.000 0.792 20 P CB 0.589 32.355 31.700 0.110 0.000 1.163 21 F N 0.747 120.723 119.950 0.042 0.000 2.548 21 F HA -0.020 4.504 4.527 -0.004 0.000 0.403 21 F C 0.077 175.907 175.800 0.049 0.000 1.004 21 F CA 1.345 59.372 58.000 0.045 0.000 1.177 21 F CB -0.141 38.879 39.000 0.033 0.000 0.974 21 F HN 0.083 nan 8.300 nan 0.000 0.541 22 T N 6.436 120.820 114.554 -0.283 0.000 2.807 22 T HA 0.523 4.891 4.350 0.031 0.000 0.279 22 T C -0.789 173.790 174.700 -0.201 0.000 0.993 22 T CA -0.604 61.424 62.100 -0.121 0.000 0.970 22 T CB 1.438 70.291 68.868 -0.026 0.000 0.950 22 T HN 0.311 nan 8.240 nan 0.000 0.441 23 V N 5.146 125.039 119.914 -0.035 0.000 2.459 23 V HA 0.495 4.633 4.120 0.031 0.000 0.295 23 V C -0.346 175.763 176.094 0.026 0.000 1.029 23 V CA -0.830 61.468 62.300 -0.004 0.000 0.874 23 V CB 1.390 33.253 31.823 0.066 0.000 0.985 23 V HN 0.701 nan 8.190 nan 0.000 0.438 24 L N 5.607 126.863 121.223 0.054 0.000 2.296 24 L HA 0.562 4.920 4.340 0.031 0.000 0.286 24 L C -0.598 176.332 176.870 0.101 0.000 1.023 24 L CA -0.617 54.288 54.840 0.109 0.000 0.812 24 L CB 1.534 43.713 42.059 0.200 0.000 1.223 24 L HN 0.385 nan 8.230 nan 0.000 0.421 25 I N 3.286 123.922 120.570 0.109 0.000 2.291 25 I HA 0.290 4.479 4.170 0.031 0.000 0.290 25 I C 0.247 176.467 176.117 0.172 0.000 1.050 25 I CA -0.208 61.162 61.300 0.116 0.000 1.245 25 I CB 0.625 38.702 38.000 0.128 0.000 1.405 25 I HN 0.603 nan 8.210 nan 0.000 0.478 26 E N 4.353 124.662 120.200 0.182 0.000 2.212 26 E HA 0.842 5.211 4.350 0.031 0.000 0.270 26 E C 0.140 176.939 176.600 0.331 0.000 0.956 26 E CA -0.626 55.946 56.400 0.287 0.000 0.825 26 E CB 3.027 32.851 29.700 0.207 0.000 1.167 26 E HN 0.798 nan 8.360 nan 0.000 0.400 27 G N 1.417 110.453 108.800 0.393 0.000 2.355 27 G HA2 0.036 4.015 3.960 0.031 0.000 0.296 27 G HA3 0.036 4.015 3.960 0.031 0.000 0.296 27 G C -0.751 174.175 174.900 0.044 0.000 1.507 27 G CA -0.920 44.327 45.100 0.245 0.000 0.823 27 G HN 0.317 nan 8.290 nan 0.000 0.569 28 N N -0.643 117.963 118.700 -0.157 0.000 2.297 28 N HA 0.174 4.933 4.740 0.031 0.000 0.232 28 N C 0.935 176.522 175.510 0.128 0.000 1.311 28 N CA -0.273 52.709 53.050 -0.114 0.000 0.897 28 N CB 0.240 38.685 38.487 -0.071 0.000 1.137 28 N HN 0.453 nan 8.380 nan 0.000 0.449 29 I N 0.395 121.088 120.570 0.206 0.000 2.710 29 I HA 0.041 4.230 4.170 0.031 0.000 0.286 29 I C 1.558 177.759 176.117 0.141 0.000 1.181 29 I CA 0.467 61.904 61.300 0.229 0.000 1.430 29 I CB 0.036 38.206 38.000 0.284 0.000 1.367 29 I HN 0.754 nan 8.210 nan 0.000 0.577 30 G N 4.046 112.918 108.800 0.120 0.000 2.160 30 G HA2 -0.293 3.686 3.960 0.031 0.000 0.251 30 G HA3 -0.293 3.686 3.960 0.031 0.000 0.251 30 G C 0.688 175.633 174.900 0.075 0.000 1.008 30 G CA 0.512 45.663 45.100 0.085 0.000 0.724 30 G HN 0.822 nan 8.290 nan 0.000 0.514 31 S N -0.902 114.846 115.700 0.081 0.000 2.575 31 S HA 0.453 4.942 4.470 0.031 0.000 0.215 31 S C 1.886 176.522 174.600 0.060 0.000 0.966 31 S CA 0.972 59.206 58.200 0.058 0.000 0.911 31 S CB 0.526 63.758 63.200 0.054 0.000 0.780 31 S HN 2.284 nan 8.310 nan 0.000 0.514 32 G N 1.590 110.439 108.800 0.080 0.000 2.132 32 G HA2 -0.260 3.719 3.960 0.031 0.000 0.228 32 G HA3 -0.260 3.719 3.960 0.031 0.000 0.228 32 G C 0.649 175.629 174.900 0.135 0.000 1.000 32 G CA 0.359 45.516 45.100 0.095 0.000 0.693 32 G HN 0.501 nan 8.290 nan 0.000 0.515 33 K N -0.542 119.938 120.400 0.133 0.000 2.026 33 K HA -0.063 4.276 4.320 0.031 0.000 0.208 33 K C 2.658 179.364 176.600 0.176 0.000 1.048 33 K CA 1.856 58.247 56.287 0.173 0.000 0.929 33 K CB -0.295 32.298 32.500 0.156 0.000 0.713 33 K HN 0.354 nan 8.250 nan 0.000 0.439 34 T N 0.719 115.341 114.554 0.114 0.000 2.684 34 T HA -0.147 4.221 4.350 0.031 0.000 0.267 34 T C 1.938 176.669 174.700 0.050 0.000 1.036 34 T CA 1.863 64.007 62.100 0.073 0.000 1.148 34 T CB -0.401 68.495 68.868 0.046 0.000 0.863 34 T HN 0.282 nan 8.240 nan 0.000 0.436 35 T N 0.941 115.524 114.554 0.048 0.000 2.652 35 T HA -0.134 4.234 4.350 0.031 0.000 0.267 35 T C 1.604 176.258 174.700 -0.078 0.000 1.039 35 T CA 1.441 63.527 62.100 -0.023 0.000 1.153 35 T CB -0.628 68.252 68.868 0.020 0.000 0.863 35 T HN 0.426 nan 8.240 nan 0.000 0.428 36 Y N 1.613 121.901 120.300 -0.021 0.000 2.102 36 Y HA -0.172 4.392 4.550 0.025 0.000 0.280 36 Y C 1.981 177.981 175.900 0.167 0.000 1.178 36 Y CA 1.328 59.482 58.100 0.089 0.000 1.146 36 Y CB -0.535 38.028 38.460 0.172 0.000 0.968 36 Y HN 0.155 nan 8.280 nan 0.000 0.504 37 L N 0.104 121.419 121.223 0.152 0.000 2.395 37 L HA -0.153 4.206 4.340 0.031 0.000 0.218 37 L C 1.889 178.839 176.870 0.133 0.000 1.130 37 L CA 0.512 55.457 54.840 0.175 0.000 0.826 37 L CB -0.471 41.664 42.059 0.126 0.000 0.941 37 L HN 0.239 nan 8.230 nan 0.000 0.451 38 N N -0.690 117.993 118.700 -0.029 0.000 2.309 38 N HA -0.160 4.599 4.740 0.031 0.000 0.182 38 N C 1.676 177.164 175.510 -0.037 0.000 1.018 38 N CA 0.949 53.962 53.050 -0.061 0.000 0.876 38 N CB -0.187 38.222 38.487 -0.130 0.000 0.972 38 N HN 0.390 nan 8.380 nan 0.000 0.434 39 H N -0.882 118.177 119.070 -0.018 0.000 2.491 39 H HA -0.000 4.573 4.556 0.028 0.000 0.290 39 H C 1.059 176.290 175.328 -0.162 0.000 1.050 39 H CA 0.589 56.540 56.048 -0.161 0.000 1.309 39 H CB -0.277 29.277 29.762 -0.347 0.000 1.392 39 H HN 0.261 nan 8.280 nan 0.000 0.554 40 F N 0.220 120.243 119.950 0.121 0.000 2.765 40 F HA 0.100 4.648 4.527 0.035 0.000 0.302 40 F C 2.248 178.156 175.800 0.181 0.000 1.111 40 F CA 0.036 58.181 58.000 0.242 0.000 1.359 40 F CB 0.285 39.356 39.000 0.119 0.000 1.097 40 F HN 0.105 nan 8.300 nan 0.000 0.577 41 E N 1.434 121.740 120.200 0.176 0.000 2.150 41 E HA -0.190 4.179 4.350 0.031 0.000 0.193 41 E C 2.010 178.585 176.600 -0.041 0.000 0.985 41 E CA 1.080 57.523 56.400 0.071 0.000 0.814 41 E CB 0.068 29.786 29.700 0.030 0.000 0.752 41 E HN 0.425 nan 8.360 nan 0.000 0.466 42 K N -0.483 119.784 120.400 -0.220 0.000 2.281 42 K HA -0.180 4.159 4.320 0.031 0.000 0.203 42 K C 0.874 177.218 176.600 -0.426 0.000 1.046 42 K CA 1.295 57.342 56.287 -0.401 0.000 0.938 42 K CB -0.285 31.860 32.500 -0.591 0.000 0.737 42 K HN 0.307 nan 8.250 nan 0.000 0.458 43 Y N 1.162 121.488 120.300 0.045 0.000 2.461 43 Y HA 0.201 4.774 4.550 0.038 0.000 0.277 43 Y C 1.677 177.617 175.900 0.066 0.000 1.182 43 Y CA -0.536 57.599 58.100 0.059 0.000 1.276 43 Y CB 0.245 38.759 38.460 0.090 0.000 1.087 43 Y HN -0.118 nan 8.280 nan 0.000 0.519 44 K N 0.793 121.274 120.400 0.134 0.000 2.163 44 K HA -0.254 4.085 4.320 0.031 0.000 0.210 44 K C 1.006 177.658 176.600 0.087 0.000 1.048 44 K CA 1.540 57.886 56.287 0.098 0.000 0.928 44 K CB -0.293 32.236 32.500 0.048 0.000 0.716 44 K HN 0.436 nan 8.250 nan 0.000 0.459 45 N N 0.700 119.447 118.700 0.079 0.000 2.459 45 N HA -0.090 4.669 4.740 0.031 0.000 0.181 45 N C 0.477 176.031 175.510 0.075 0.000 1.046 45 N CA 1.133 54.222 53.050 0.064 0.000 0.904 45 N CB 0.038 38.554 38.487 0.049 0.000 0.964 45 N HN 0.337 nan 8.380 nan 0.000 0.444 46 D N -1.176 119.288 120.400 0.106 0.000 2.500 46 D HA 0.302 4.961 4.640 0.031 0.000 0.218 46 D C -0.312 176.045 176.300 0.095 0.000 1.140 46 D CA 0.044 54.100 54.000 0.094 0.000 0.830 46 D CB 1.422 42.283 40.800 0.102 0.000 1.055 46 D HN 0.079 nan 8.370 nan 0.000 0.512 47 I N 0.943 121.582 120.570 0.115 0.000 2.499 47 I HA 0.213 4.401 4.170 0.031 0.000 0.288 47 I C -0.698 175.471 176.117 0.088 0.000 1.048 47 I CA -0.992 60.375 61.300 0.112 0.000 1.062 47 I CB 2.123 40.224 38.000 0.167 0.000 1.238 47 I HN 0.014 nan 8.210 nan 0.000 0.426 48 C N 8.053 127.393 119.300 0.066 0.000 2.566 48 C HA 0.386 4.865 4.460 0.031 0.000 0.393 48 C C -0.152 174.857 174.990 0.032 0.000 1.309 48 C CA -0.252 58.794 59.018 0.046 0.000 1.801 48 C CB -0.574 27.189 27.740 0.038 0.000 2.493 48 C HN 0.657 nan 8.230 nan 0.000 0.575 49 L N 8.167 129.406 121.223 0.026 0.000 2.388 49 L HA 0.495 4.854 4.340 0.031 0.000 0.267 49 L C -1.134 175.732 176.870 -0.007 0.000 0.995 49 L CA -0.278 54.569 54.840 0.012 0.000 0.864 49 L CB 1.090 43.178 42.059 0.049 0.000 1.216 49 L HN 0.733 nan 8.230 nan 0.000 0.430 50 L N 4.632 125.838 121.223 -0.027 0.000 2.324 50 L HA 0.329 4.688 4.340 0.031 0.000 0.274 50 L C 0.655 177.493 176.870 -0.054 0.000 1.012 50 L CA -0.442 54.371 54.840 -0.046 0.000 0.859 50 L CB 1.902 43.924 42.059 -0.062 0.000 1.224 50 L HN 0.579 nan 8.230 nan 0.000 0.429 51 T N -1.247 113.274 114.554 -0.054 0.000 2.868 51 T HA 0.146 4.515 4.350 0.031 0.000 0.292 51 T C 0.223 174.858 174.700 -0.108 0.000 1.028 51 T CA -0.719 61.347 62.100 -0.057 0.000 1.059 51 T CB 1.349 70.186 68.868 -0.050 0.000 0.991 51 T HN 0.500 nan 8.240 nan 0.000 0.531 52 E N 2.109 122.245 120.200 -0.107 0.000 2.529 52 E HA 0.047 4.416 4.350 0.031 0.000 0.259 52 E C -1.902 174.462 176.600 -0.394 0.000 0.966 52 E CA -1.546 54.743 56.400 -0.186 0.000 0.937 52 E CB 0.313 29.945 29.700 -0.113 0.000 0.923 52 E HN 0.422 nan 8.360 nan 0.000 0.468 53 P HA -0.004 nan 4.420 nan 0.000 0.228 53 P C 0.478 177.002 177.300 -1.294 0.000 1.748 53 P CA 0.048 62.742 63.100 -0.677 0.000 0.909 53 P CB 0.047 31.473 31.700 -0.456 0.000 1.882 54 V N -0.537 118.716 119.914 -1.102 0.000 2.407 54 V HA -0.227 3.911 4.120 0.031 0.000 0.248 54 V C 2.382 178.219 176.094 -0.428 0.000 1.055 54 V CA 1.629 63.380 62.300 -0.916 0.000 1.049 54 V CB -0.846 30.755 31.823 -0.370 0.000 0.662 54 V HN 0.236 nan 8.190 nan 0.000 0.455 55 E N 0.569 120.585 120.200 -0.307 0.000 2.153 55 E HA -0.188 4.181 4.350 0.031 0.000 0.194 55 E C 2.241 178.794 176.600 -0.079 0.000 0.988 55 E CA 1.173 57.489 56.400 -0.140 0.000 0.811 55 E CB -0.213 29.420 29.700 -0.112 0.000 0.746 55 E HN 0.614 nan 8.360 nan 0.000 0.466 56 K N -0.582 119.731 120.400 -0.145 0.000 2.097 56 K HA -0.120 4.218 4.320 0.031 0.000 0.205 56 K C 1.891 178.689 176.600 0.330 0.000 1.050 56 K CA 1.067 57.388 56.287 0.057 0.000 0.938 56 K CB -0.101 32.411 32.500 0.021 0.000 0.718 56 K HN 0.196 nan 8.250 nan 0.000 0.442 57 W N 1.046 122.465 121.300 0.199 0.000 2.595 57 W HA 0.029 4.705 4.660 0.027 0.000 0.257 57 W C 1.510 178.130 176.519 0.168 0.000 1.267 57 W CA 0.267 57.777 57.345 0.276 0.000 1.300 57 W CB -0.494 29.129 29.460 0.272 0.000 1.120 57 W HN 0.068 nan 8.180 nan 0.000 0.618 58 R N -0.227 120.432 120.500 0.264 0.000 2.254 58 R HA -0.006 4.352 4.340 0.031 0.000 0.195 58 R C 0.387 176.733 176.300 0.076 0.000 0.957 58 R CA 0.413 56.598 56.100 0.141 0.000 1.024 58 R CB -0.069 30.281 30.300 0.083 0.000 0.952 58 R HN -0.131 nan 8.270 nan 0.000 0.484 59 N N 0.523 119.273 118.700 0.085 0.000 2.752 59 N HA 0.074 4.833 4.740 0.031 0.000 0.260 59 N C -1.534 173.995 175.510 0.032 0.000 1.562 59 N CA -0.111 52.962 53.050 0.038 0.000 0.788 59 N CB 1.184 39.687 38.487 0.027 0.000 1.192 59 N HN -0.226 nan 8.380 nan 0.000 0.503 60 V N 2.819 122.723 119.914 -0.017 0.000 2.258 60 V HA 0.218 4.357 4.120 0.031 0.000 0.258 60 V C 0.148 176.195 176.094 -0.078 0.000 1.121 60 V CA -0.748 61.490 62.300 -0.103 0.000 0.942 60 V CB -0.269 31.380 31.823 -0.290 0.000 1.170 60 V HN 0.487 nan 8.190 nan 0.000 0.487 61 N N 4.357 123.033 118.700 -0.040 0.000 2.699 61 N HA -0.232 4.527 4.740 0.031 0.000 0.256 61 N C 1.222 176.715 175.510 -0.029 0.000 0.993 61 N CA 1.610 54.644 53.050 -0.028 0.000 0.759 61 N CB -1.106 37.363 38.487 -0.030 0.000 0.906 61 N HN 1.203 nan 8.380 nan 0.000 0.541 62 G N -3.653 105.132 108.800 -0.026 0.000 2.308 62 G HA2 -0.294 3.685 3.960 0.031 0.000 0.221 62 G HA3 -0.294 3.685 3.960 0.031 0.000 0.221 62 G C -0.027 174.848 174.900 -0.042 0.000 1.032 62 G CA -0.034 45.050 45.100 -0.027 0.000 0.623 62 G HN 0.586 nan 8.290 nan 0.000 0.506 63 V N 2.186 122.064 119.914 -0.060 0.000 2.530 63 V HA 0.503 4.642 4.120 0.031 0.000 0.282 63 V C 0.411 176.448 176.094 -0.094 0.000 1.048 63 V CA -0.621 61.619 62.300 -0.100 0.000 0.997 63 V CB 1.641 33.392 31.823 -0.120 0.000 0.987 63 V HN 0.414 nan 8.190 nan 0.000 0.477 64 N N 4.381 123.010 118.700 -0.117 0.000 2.521 64 N HA 0.262 5.020 4.740 0.031 0.000 0.236 64 N C 0.736 176.169 175.510 -0.129 0.000 1.067 64 N CA -0.110 52.899 53.050 -0.069 0.000 0.939 64 N CB 0.936 39.388 38.487 -0.058 0.000 1.201 64 N HN 0.704 nan 8.380 nan 0.000 0.511 65 L N 2.328 123.536 121.223 -0.025 0.000 2.046 65 L HA -0.179 4.180 4.340 0.031 0.000 0.208 65 L C 2.021 178.872 176.870 -0.032 0.000 1.077 65 L CA 0.681 55.524 54.840 0.005 0.000 0.747 65 L CB -0.252 41.961 42.059 0.257 0.000 0.896 65 L HN 0.437 nan 8.230 nan 0.000 0.432 66 L N 0.294 121.560 121.223 0.071 0.000 2.012 66 L HA -0.258 4.100 4.340 0.031 0.000 0.210 66 L C 2.426 179.158 176.870 -0.230 0.000 1.073 66 L CA 1.890 56.633 54.840 -0.162 0.000 0.748 66 L CB -0.540 41.633 42.059 0.191 0.000 0.891 66 L HN 0.251 nan 8.230 nan 0.000 0.431 67 E N -0.724 119.418 120.200 -0.096 0.000 2.017 67 E HA -0.227 4.142 4.350 0.031 0.000 0.193 67 E C 2.278 178.781 176.600 -0.161 0.000 0.997 67 E CA 1.593 57.951 56.400 -0.070 0.000 0.804 67 E CB -0.273 29.383 29.700 -0.074 0.000 0.757 67 E HN 0.540 nan 8.360 nan 0.000 0.448 68 L N 0.734 121.765 121.223 -0.320 0.000 2.129 68 L HA -0.241 4.118 4.340 0.031 0.000 0.212 68 L C 2.783 179.497 176.870 -0.261 0.000 1.087 68 L CA 0.973 55.511 54.840 -0.504 0.000 0.757 68 L CB -0.471 40.828 42.059 -1.267 0.000 0.896 68 L HN 0.411 nan 8.230 nan 0.000 0.434 69 M N -0.922 118.509 119.600 -0.282 0.000 2.132 69 M HA -0.234 4.265 4.480 0.031 0.000 0.263 69 M C 2.172 178.311 176.300 -0.268 0.000 1.065 69 M CA 1.973 57.097 55.300 -0.295 0.000 1.122 69 M CB -0.467 31.646 32.600 -0.811 0.000 1.365 69 M HN 0.203 nan 8.290 nan 0.000 0.411 70 Y N -0.127 120.050 120.300 -0.204 0.000 2.516 70 Y HA -0.148 4.420 4.550 0.030 0.000 0.291 70 Y C 2.533 178.372 175.900 -0.101 0.000 1.131 70 Y CA 0.858 58.865 58.100 -0.155 0.000 1.281 70 Y CB 0.064 38.431 38.460 -0.156 0.000 1.013 70 Y HN 0.274 nan 8.280 nan 0.000 0.554 71 K N -0.200 120.233 120.400 0.056 0.000 2.128 71 K HA -0.090 4.249 4.320 0.031 0.000 0.202 71 K C 0.031 176.668 176.600 0.062 0.000 1.050 71 K CA 1.280 57.589 56.287 0.037 0.000 0.966 71 K CB 0.441 32.939 32.500 -0.003 0.000 0.759 71 K HN -0.038 nan 8.250 nan 0.000 0.454 72 D N -0.302 120.160 120.400 0.104 0.000 2.656 72 D HA 0.196 4.855 4.640 0.031 0.000 0.303 72 D C -2.295 174.113 176.300 0.179 0.000 1.199 72 D CA -2.088 52.009 54.000 0.162 0.000 0.797 72 D CB 1.175 42.126 40.800 0.252 0.000 1.170 72 D HN -0.105 nan 8.370 nan 0.000 0.509 73 P HA -0.135 nan 4.420 nan 0.000 0.216 73 P C 1.267 178.615 177.300 0.079 0.000 1.150 73 P CA 0.991 64.137 63.100 0.077 0.000 0.843 73 P CB 0.343 32.073 31.700 0.050 0.000 0.787 74 K N -0.590 119.845 120.400 0.059 0.000 2.362 74 K HA -0.111 4.228 4.320 0.031 0.000 0.200 74 K C 1.988 178.574 176.600 -0.022 0.000 1.046 74 K CA 0.915 57.218 56.287 0.026 0.000 0.952 74 K CB -0.036 32.476 32.500 0.020 0.000 0.753 74 K HN 0.155 nan 8.250 nan 0.000 0.466 75 K N -1.035 119.339 120.400 -0.044 0.000 2.287 75 K HA -0.019 4.320 4.320 0.031 0.000 0.199 75 K C 0.939 177.280 176.600 -0.432 0.000 1.061 75 K CA 0.334 56.463 56.287 -0.263 0.000 0.976 75 K CB 0.308 32.615 32.500 -0.322 0.000 0.898 75 K HN 0.078 nan 8.250 nan 0.000 0.492 76 W N -0.066 121.233 121.300 -0.003 0.000 3.103 76 W HA 0.315 4.993 4.660 0.030 0.000 0.325 76 W C 1.630 178.170 176.519 0.035 0.000 1.170 76 W CA -0.018 57.328 57.345 0.003 0.000 1.712 76 W CB 0.523 29.968 29.460 -0.025 0.000 1.068 76 W HN 0.072 nan 8.180 nan 0.000 0.592 77 A N 0.683 123.612 122.820 0.181 0.000 1.877 77 A HA -0.225 4.113 4.320 0.031 0.000 0.216 77 A C 1.912 179.601 177.584 0.174 0.000 1.186 77 A CA 2.070 54.212 52.037 0.175 0.000 0.620 77 A CB -0.694 18.381 19.000 0.125 0.000 0.822 77 A HN 0.238 nan 8.150 nan 0.000 0.443 78 M N 0.819 120.474 119.600 0.092 0.000 2.065 78 M HA -0.062 4.437 4.480 0.031 0.000 0.259 78 M C -0.883 175.439 176.300 0.036 0.000 1.071 78 M CA 2.406 57.733 55.300 0.044 0.000 1.109 78 M CB -1.234 31.364 32.600 -0.003 0.000 1.313 78 M HN 0.208 nan 8.290 nan 0.000 0.408 79 P HA -0.191 nan 4.420 nan 0.000 0.215 79 P C 1.783 179.158 177.300 0.126 0.000 1.153 79 P CA 1.587 64.739 63.100 0.086 0.000 0.853 79 P CB -0.652 31.152 31.700 0.172 0.000 0.788 80 F N 1.399 121.386 119.950 0.062 0.000 2.069 80 F HA -0.207 4.339 4.527 0.032 0.000 0.298 80 F C 2.317 178.032 175.800 -0.142 0.000 1.113 80 F CA 1.822 59.804 58.000 -0.029 0.000 1.214 80 F CB -0.936 38.026 39.000 -0.064 0.000 0.978 80 F HN -0.195 nan 8.300 nan 0.000 0.474 81 Q N -0.078 119.566 119.800 -0.261 0.000 2.119 81 Q HA -0.171 4.188 4.340 0.031 0.000 0.201 81 Q C 2.579 178.366 176.000 -0.354 0.000 0.972 81 Q CA 1.487 57.065 55.803 -0.375 0.000 0.847 81 Q CB -1.034 27.666 28.738 -0.063 0.000 0.903 81 Q HN 0.500 nan 8.270 nan 0.000 0.433 82 S N -0.032 115.522 115.700 -0.244 0.000 2.365 82 S HA -0.210 4.279 4.470 0.031 0.000 0.225 82 S C 1.866 176.310 174.600 -0.261 0.000 1.039 82 S CA 1.227 59.260 58.200 -0.278 0.000 1.033 82 S CB -0.287 62.785 63.200 -0.214 0.000 0.887 82 S HN 0.442 nan 8.310 nan 0.000 0.447 83 Y N 2.058 122.136 120.300 -0.371 0.000 2.163 83 Y HA -0.055 4.516 4.550 0.034 0.000 0.288 83 Y C 2.298 177.954 175.900 -0.407 0.000 1.136 83 Y CA 1.244 59.142 58.100 -0.336 0.000 1.147 83 Y CB -0.877 37.428 38.460 -0.257 0.000 0.987 83 Y HN 0.113 nan 8.280 nan 0.000 0.509 84 V N -0.368 119.056 119.914 -0.816 0.000 2.231 84 V HA -0.418 3.721 4.120 0.031 0.000 0.248 84 V C 2.311 178.141 176.094 -0.439 0.000 1.054 84 V CA 2.648 64.422 62.300 -0.877 0.000 1.015 84 V CB -1.388 29.703 31.823 -1.220 0.000 0.638 84 V HN 0.450 nan 8.190 nan 0.000 0.444 85 T N 0.449 114.787 114.554 -0.359 0.000 2.653 85 T HA -0.283 4.085 4.350 0.031 0.000 0.268 85 T C 1.854 176.422 174.700 -0.219 0.000 1.035 85 T CA 2.203 64.175 62.100 -0.213 0.000 1.154 85 T CB -0.472 68.260 68.868 -0.226 0.000 0.862 85 T HN 0.312 nan 8.240 nan 0.000 0.441 86 L N 1.568 122.615 121.223 -0.294 0.000 1.989 86 L HA -0.137 4.222 4.340 0.031 0.000 0.211 86 L C 2.792 179.524 176.870 -0.229 0.000 1.071 86 L CA 2.559 57.247 54.840 -0.253 0.000 0.749 86 L CB -1.407 40.511 42.059 -0.234 0.000 0.890 86 L HN 0.491 nan 8.230 nan 0.000 0.431 87 T N -3.742 110.612 114.554 -0.334 0.000 2.833 87 T HA -0.212 4.157 4.350 0.031 0.000 0.269 87 T C 1.876 176.505 174.700 -0.119 0.000 1.054 87 T CA 1.507 63.477 62.100 -0.218 0.000 1.135 87 T CB -0.420 68.351 68.868 -0.161 0.000 0.869 87 T HN 0.209 nan 8.240 nan 0.000 0.466 88 M N 0.911 120.449 119.600 -0.103 0.000 2.132 88 M HA 0.234 4.732 4.480 0.031 0.000 0.263 88 M C 2.382 178.644 176.300 -0.063 0.000 1.065 88 M CA 0.931 56.164 55.300 -0.111 0.000 1.122 88 M CB -1.391 31.168 32.600 -0.069 0.000 1.365 88 M HN 0.297 nan 8.290 nan 0.000 0.411 89 L N -0.511 120.715 121.223 0.006 0.000 2.093 89 L HA -0.246 4.113 4.340 0.031 0.000 0.208 89 L C 2.539 179.448 176.870 0.065 0.000 1.085 89 L CA 1.138 56.024 54.840 0.077 0.000 0.755 89 L CB -0.429 41.646 42.059 0.027 0.000 0.904 89 L HN 0.393 nan 8.230 nan 0.000 0.435 90 Q N -0.778 119.021 119.800 -0.001 0.000 2.061 90 Q HA -0.204 4.154 4.340 0.031 0.000 0.204 90 Q C 2.387 178.387 176.000 -0.001 0.000 0.984 90 Q CA 2.074 57.881 55.803 0.007 0.000 0.846 90 Q CB -0.058 28.661 28.738 -0.032 0.000 0.902 90 Q HN 0.424 nan 8.270 nan 0.000 0.421 91 S N -0.262 115.399 115.700 -0.064 0.000 2.348 91 S HA -0.154 4.335 4.470 0.031 0.000 0.221 91 S C 1.650 176.211 174.600 -0.066 0.000 1.033 91 S CA 0.888 59.028 58.200 -0.100 0.000 1.010 91 S CB -0.402 62.682 63.200 -0.192 0.000 0.891 91 S HN 0.427 nan 8.310 nan 0.000 0.442 92 H N 1.286 120.348 119.070 -0.012 0.000 2.496 92 H HA -0.080 4.491 4.556 0.025 0.000 0.296 92 H C 2.293 177.632 175.328 0.019 0.000 1.107 92 H CA 1.820 57.863 56.048 -0.008 0.000 1.263 92 H CB -0.420 29.314 29.762 -0.045 0.000 1.369 92 H HN 0.619 nan 8.280 nan 0.000 0.541 93 T N -3.331 111.310 114.554 0.144 0.000 2.975 93 T HA 0.452 4.820 4.350 0.031 0.000 0.257 93 T C 1.040 175.773 174.700 0.056 0.000 1.003 93 T CA 0.219 62.381 62.100 0.104 0.000 0.932 93 T CB 0.094 69.070 68.868 0.180 0.000 1.087 93 T HN 0.330 nan 8.240 nan 0.000 0.512 94 A N 4.373 127.227 122.820 0.056 0.000 2.584 94 A HA 0.426 4.765 4.320 0.031 0.000 0.239 94 A C -1.911 175.685 177.584 0.021 0.000 1.043 94 A CA -0.813 51.247 52.037 0.037 0.000 0.756 94 A CB -0.366 18.646 19.000 0.021 0.000 0.963 94 A HN 0.405 nan 8.150 nan 0.000 0.511 95 P HA 0.307 nan 4.420 nan 0.000 0.272 95 P C -0.131 177.176 177.300 0.012 0.000 1.223 95 P CA 0.127 63.230 63.100 0.003 0.000 0.784 95 P CB 1.169 32.872 31.700 0.004 0.000 0.923 96 T N 0.711 115.273 114.554 0.013 0.000 2.885 96 T HA 0.252 4.620 4.350 0.031 0.000 0.322 96 T C 0.609 175.321 174.700 0.020 0.000 1.387 96 T CA -0.581 61.531 62.100 0.020 0.000 1.041 96 T CB 0.743 69.627 68.868 0.027 0.000 1.287 96 T HN 0.172 nan 8.240 nan 0.000 0.491 97 N N 1.212 119.925 118.700 0.023 0.000 2.405 97 N HA 0.097 4.856 4.740 0.031 0.000 0.175 97 N C 0.260 175.789 175.510 0.031 0.000 1.051 97 N CA 0.351 53.415 53.050 0.023 0.000 0.899 97 N CB 0.181 38.681 38.487 0.020 0.000 1.000 97 N HN 0.462 nan 8.380 nan 0.000 0.451 98 K N 1.346 121.769 120.400 0.037 0.000 2.397 98 K HA 0.025 4.364 4.320 0.031 0.000 0.265 98 K C 1.124 177.756 176.600 0.053 0.000 0.982 98 K CA 0.099 56.414 56.287 0.046 0.000 0.931 98 K CB 0.713 33.245 32.500 0.054 0.000 0.943 98 K HN -0.070 nan 8.250 nan 0.000 0.501 99 K N 0.486 120.919 120.400 0.056 0.000 2.426 99 K HA 0.083 4.422 4.320 0.031 0.000 0.193 99 K C 0.306 176.961 176.600 0.092 0.000 1.028 99 K CA 0.046 56.369 56.287 0.060 0.000 1.047 99 K CB -0.066 32.456 32.500 0.036 0.000 0.821 99 K HN 0.342 nan 8.250 nan 0.000 0.513 100 L N 0.202 121.485 121.223 0.099 0.000 2.455 100 L HA 0.356 4.715 4.340 0.031 0.000 0.264 100 L C -1.457 175.479 176.870 0.111 0.000 0.968 100 L CA -0.459 54.465 54.840 0.140 0.000 0.827 100 L CB 2.045 44.177 42.059 0.121 0.000 1.317 100 L HN -0.235 nan 8.230 nan 0.000 0.407 101 K N 5.192 125.661 120.400 0.115 0.000 2.345 101 K HA 0.693 5.032 4.320 0.031 0.000 0.255 101 K C -1.664 174.959 176.600 0.038 0.000 0.934 101 K CA -0.564 55.762 56.287 0.065 0.000 0.801 101 K CB 1.389 33.925 32.500 0.061 0.000 1.137 101 K HN 0.676 nan 8.250 nan 0.000 0.424 102 I N 4.994 125.561 120.570 -0.005 0.000 2.439 102 I HA 0.316 4.504 4.170 0.031 0.000 0.285 102 I C -0.610 175.480 176.117 -0.045 0.000 1.021 102 I CA -0.620 60.649 61.300 -0.052 0.000 1.091 102 I CB 1.916 39.808 38.000 -0.180 0.000 1.242 102 I HN 0.523 nan 8.210 nan 0.000 0.439 103 M N 4.962 124.549 119.600 -0.021 0.000 2.436 103 M HA 0.337 4.835 4.480 0.031 0.000 0.331 103 M C -0.201 176.106 176.300 0.012 0.000 1.135 103 M CA -0.520 54.764 55.300 -0.027 0.000 0.987 103 M CB 2.101 34.667 32.600 -0.056 0.000 1.687 103 M HN 0.458 nan 8.290 nan 0.000 0.445 104 E N 4.466 124.673 120.200 0.010 0.000 2.180 104 E HA 0.253 4.622 4.350 0.031 0.000 0.283 104 E C -0.558 176.092 176.600 0.083 0.000 1.061 104 E CA -0.021 56.415 56.400 0.061 0.000 0.861 104 E CB 0.572 30.301 29.700 0.048 0.000 1.056 104 E HN 0.545 nan 8.360 nan 0.000 0.407 105 R N 1.081 121.675 120.500 0.156 0.000 3.824 105 R HA -0.197 4.162 4.340 0.031 0.000 0.502 105 R C -0.757 175.644 176.300 0.167 0.000 0.241 105 R CA 1.012 57.241 56.100 0.215 0.000 1.568 105 R CB -1.515 28.914 30.300 0.215 0.000 1.045 105 R HN 0.830 nan 8.270 nan 0.000 0.545 106 S N -1.706 114.108 115.700 0.190 0.000 2.655 106 S HA 0.392 4.881 4.470 0.031 0.000 0.266 106 S C 0.439 175.077 174.600 0.064 0.000 1.149 106 S CA -0.435 57.895 58.200 0.216 0.000 0.818 106 S CB 1.113 64.591 63.200 0.463 0.000 1.130 106 S HN 0.713 nan 8.310 nan 0.000 0.476 107 I N 0.287 120.840 120.570 -0.028 0.000 2.454 107 I HA -0.029 4.160 4.170 0.031 0.000 0.254 107 I C 1.510 177.242 176.117 -0.640 0.000 1.156 107 I CA 1.349 62.431 61.300 -0.364 0.000 1.433 107 I CB -0.234 37.486 38.000 -0.467 0.000 1.082 107 I HN 0.670 nan 8.210 nan 0.000 0.432 108 F N 0.544 120.299 119.950 -0.326 0.000 2.206 108 F HA -0.181 4.374 4.527 0.046 0.000 0.298 108 F C 2.801 178.032 175.800 -0.948 0.000 1.090 108 F CA 1.187 58.746 58.000 -0.735 0.000 1.323 108 F CB -0.869 37.904 39.000 -0.379 0.000 1.028 108 F HN 0.114 nan 8.300 nan 0.000 0.492 109 S N 0.500 116.001 115.700 -0.332 0.000 2.406 109 S HA -0.066 4.423 4.470 0.031 0.000 0.228 109 S C 2.214 176.790 174.600 -0.040 0.000 1.020 109 S CA 0.589 58.651 58.200 -0.229 0.000 0.965 109 S CB -0.897 62.474 63.200 0.285 0.000 0.798 109 S HN 0.297 nan 8.310 nan 0.000 0.488 110 A N 2.704 125.476 122.820 -0.080 0.000 1.877 110 A HA -0.087 4.252 4.320 0.031 0.000 0.216 110 A C 2.310 179.804 177.584 -0.151 0.000 1.186 110 A CA 1.619 53.637 52.037 -0.032 0.000 0.620 110 A CB -0.711 18.228 19.000 -0.101 0.000 0.822 110 A HN 0.526 nan 8.150 nan 0.000 0.443 111 R N -1.749 118.404 120.500 -0.579 0.000 2.066 111 R HA -0.108 4.250 4.340 0.031 0.000 0.232 111 R C 1.893 177.956 176.300 -0.395 0.000 1.131 111 R CA 1.840 57.454 56.100 -0.810 0.000 0.955 111 R CB -0.367 28.944 30.300 -1.648 0.000 0.851 111 R HN 0.680 nan 8.270 nan 0.000 0.432 112 Y N -1.279 118.757 120.300 -0.441 0.000 2.490 112 Y HA -0.042 4.522 4.550 0.023 0.000 0.285 112 Y C 2.204 177.907 175.900 -0.327 0.000 1.117 112 Y CA -0.073 57.769 58.100 -0.429 0.000 1.262 112 Y CB 0.429 38.431 38.460 -0.763 0.000 1.043 112 Y HN 0.191 nan 8.280 nan 0.000 0.553 113 C N -1.649 117.536 119.300 -0.192 0.000 2.463 113 C HA 0.105 4.584 4.460 0.031 0.000 0.322 113 C C 2.218 177.065 174.990 -0.238 0.000 1.556 113 C CA -0.231 58.621 59.018 -0.277 0.000 2.225 113 C CB -1.113 26.307 27.740 -0.534 0.000 1.995 113 C HN 0.342 nan 8.230 nan 0.000 0.678 114 F N 1.605 121.557 119.950 0.004 0.000 2.128 114 F HA -0.074 4.470 4.527 0.027 0.000 0.295 114 F C 2.460 178.313 175.800 0.089 0.000 1.100 114 F CA 1.342 59.384 58.000 0.070 0.000 1.260 114 F CB -1.091 37.970 39.000 0.102 0.000 1.009 114 F HN -0.046 nan 8.300 nan 0.000 0.476 115 V N -0.023 120.038 119.914 0.244 0.000 2.307 115 V HA -0.257 3.882 4.120 0.031 0.000 0.245 115 V C 2.383 178.598 176.094 0.201 0.000 1.045 115 V CA 2.098 64.544 62.300 0.243 0.000 1.024 115 V CB -0.486 31.510 31.823 0.288 0.000 0.651 115 V HN 0.241 nan 8.190 nan 0.000 0.449 116 E N 0.769 121.054 120.200 0.141 0.000 2.160 116 E HA -0.239 4.130 4.350 0.031 0.000 0.195 116 E C 2.041 178.642 176.600 0.002 0.000 0.991 116 E CA 1.776 58.212 56.400 0.061 0.000 0.810 116 E CB -0.492 29.234 29.700 0.044 0.000 0.742 116 E HN 0.641 nan 8.360 nan 0.000 0.466 117 N N -0.788 117.923 118.700 0.018 0.000 2.216 117 N HA -0.106 4.653 4.740 0.031 0.000 0.183 117 N C 1.790 177.350 175.510 0.084 0.000 1.017 117 N CA 1.066 54.126 53.050 0.016 0.000 0.861 117 N CB -0.062 38.394 38.487 -0.052 0.000 0.986 117 N HN 0.275 nan 8.380 nan 0.000 0.428 118 M N 0.439 120.118 119.600 0.133 0.000 2.229 118 M HA -0.100 4.399 4.480 0.031 0.000 0.264 118 M C 2.328 178.675 176.300 0.078 0.000 1.063 118 M CA 0.946 56.334 55.300 0.146 0.000 1.114 118 M CB -0.079 32.631 32.600 0.184 0.000 1.387 118 M HN 0.110 nan 8.290 nan 0.000 0.420 119 R N 0.388 120.896 120.500 0.015 0.000 2.070 119 R HA -0.157 4.202 4.340 0.031 0.000 0.232 119 R C 2.188 178.440 176.300 -0.080 0.000 1.138 119 R CA 1.757 57.793 56.100 -0.107 0.000 0.936 119 R CB -0.128 29.919 30.300 -0.422 0.000 0.839 119 R HN 0.292 nan 8.270 nan 0.000 0.429 120 R N 0.549 121.009 120.500 -0.066 0.000 2.096 120 R HA -0.145 4.214 4.340 0.031 0.000 0.240 120 R C 1.783 178.090 176.300 0.012 0.000 1.139 120 R CA 2.005 58.087 56.100 -0.031 0.000 0.952 120 R CB -0.562 29.726 30.300 -0.019 0.000 0.854 120 R HN 0.615 nan 8.270 nan 0.000 0.436 121 N N -0.302 118.428 118.700 0.050 0.000 2.434 121 N HA -0.004 4.755 4.740 0.031 0.000 0.196 121 N C 0.643 176.188 175.510 0.058 0.000 1.183 121 N CA 0.611 53.704 53.050 0.071 0.000 0.849 121 N CB 0.755 39.317 38.487 0.125 0.000 0.992 121 N HN 0.310 nan 8.380 nan 0.000 0.460 122 G N 0.627 109.450 108.800 0.038 0.000 2.148 122 G HA2 -0.359 3.619 3.960 0.031 0.000 0.254 122 G HA3 -0.359 3.619 3.960 0.031 0.000 0.254 122 G C 0.929 175.855 174.900 0.043 0.000 0.981 122 G CA 0.590 45.708 45.100 0.031 0.000 0.670 122 G HN 0.498 nan 8.290 nan 0.000 0.528 123 S N -0.697 115.040 115.700 0.061 0.000 2.387 123 S HA 0.202 4.691 4.470 0.031 0.000 0.226 123 S C 1.156 175.796 174.600 0.065 0.000 1.026 123 S CA 0.474 58.714 58.200 0.066 0.000 0.972 123 S CB 0.216 63.468 63.200 0.085 0.000 0.814 123 S HN 0.467 nan 8.310 nan 0.000 0.477 124 L N 3.057 124.326 121.223 0.077 0.000 2.281 124 L HA 0.240 4.599 4.340 0.031 0.000 0.285 124 L C 0.199 177.111 176.870 0.070 0.000 1.074 124 L CA -0.482 54.411 54.840 0.089 0.000 0.817 124 L CB 0.714 42.856 42.059 0.139 0.000 1.168 124 L HN 0.208 nan 8.230 nan 0.000 0.434 125 E N 2.561 122.799 120.200 0.063 0.000 2.404 125 E HA -0.084 4.285 4.350 0.031 0.000 0.261 125 E C 0.401 177.056 176.600 0.092 0.000 1.074 125 E CA -0.207 56.226 56.400 0.055 0.000 0.917 125 E CB 0.928 30.650 29.700 0.037 0.000 0.965 125 E HN 0.458 nan 8.360 nan 0.000 0.433 126 Q N 2.354 122.202 119.800 0.080 0.000 2.096 126 Q HA -0.183 4.176 4.340 0.031 0.000 0.208 126 Q C 1.936 178.025 176.000 0.150 0.000 0.993 126 Q CA 2.428 58.307 55.803 0.128 0.000 0.862 126 Q CB -0.812 27.975 28.738 0.082 0.000 0.915 126 Q HN 0.820 nan 8.270 nan 0.000 0.416 127 G N -0.452 108.400 108.800 0.087 0.000 2.440 127 G HA2 -0.292 3.687 3.960 0.031 0.000 0.218 127 G HA3 -0.292 3.687 3.960 0.031 0.000 0.218 127 G C 1.327 176.265 174.900 0.063 0.000 1.154 127 G CA 1.207 46.343 45.100 0.060 0.000 0.767 127 G HN 0.388 nan 8.290 nan 0.000 0.552 128 M N -1.224 118.423 119.600 0.078 0.000 2.156 128 M HA 0.104 4.603 4.480 0.031 0.000 0.264 128 M C 2.244 178.608 176.300 0.105 0.000 1.067 128 M CA 0.944 56.286 55.300 0.071 0.000 1.131 128 M CB -0.403 32.234 32.600 0.062 0.000 1.368 128 M HN 0.310 nan 8.290 nan 0.000 0.416 129 Y N 1.761 122.084 120.300 0.039 0.000 2.040 129 Y HA -0.375 4.193 4.550 0.030 0.000 0.275 129 Y C 2.093 178.030 175.900 0.061 0.000 1.171 129 Y CA 2.042 60.177 58.100 0.058 0.000 1.123 129 Y CB -0.690 37.806 38.460 0.060 0.000 0.963 129 Y HN 0.284 nan 8.280 nan 0.000 0.493 130 N N -0.467 118.210 118.700 -0.038 0.000 2.137 130 N HA -0.181 4.577 4.740 0.031 0.000 0.190 130 N C 1.743 177.178 175.510 -0.124 0.000 1.017 130 N CA 2.057 55.030 53.050 -0.129 0.000 0.859 130 N CB -0.813 37.674 38.487 0.001 0.000 1.002 130 N HN 0.471 nan 8.380 nan 0.000 0.428 131 T N 1.896 116.417 114.554 -0.055 0.000 2.708 131 T HA 0.002 4.371 4.350 0.031 0.000 0.266 131 T C 2.197 176.906 174.700 0.015 0.000 1.037 131 T CA 0.633 62.725 62.100 -0.013 0.000 1.146 131 T CB -0.238 68.651 68.868 0.035 0.000 0.865 131 T HN 0.147 nan 8.240 nan 0.000 0.435 132 L N 0.698 121.884 121.223 -0.061 0.000 2.046 132 L HA -0.068 4.291 4.340 0.031 0.000 0.208 132 L C 2.946 179.677 176.870 -0.231 0.000 1.077 132 L CA 1.108 55.847 54.840 -0.168 0.000 0.747 132 L CB -0.461 41.507 42.059 -0.152 0.000 0.896 132 L HN 0.146 nan 8.230 nan 0.000 0.432 133 E N -0.028 120.046 120.200 -0.210 0.000 2.106 133 E HA -0.179 4.189 4.350 0.031 0.000 0.192 133 E C 2.142 178.726 176.600 -0.027 0.000 0.984 133 E CA 0.864 57.198 56.400 -0.109 0.000 0.806 133 E CB 0.028 29.516 29.700 -0.354 0.000 0.750 133 E HN 0.423 nan 8.360 nan 0.000 0.458 134 E N -0.376 119.774 120.200 -0.083 0.000 2.072 134 E HA -0.172 4.197 4.350 0.031 0.000 0.191 134 E C 1.986 178.532 176.600 -0.089 0.000 0.985 134 E CA 0.558 56.897 56.400 -0.101 0.000 0.801 134 E CB -0.451 29.141 29.700 -0.180 0.000 0.750 134 E HN 0.376 nan 8.360 nan 0.000 0.452 135 W N 0.633 121.848 121.300 -0.143 0.000 2.333 135 W HA -0.221 4.456 4.660 0.029 0.000 0.316 135 W C 2.323 178.799 176.519 -0.073 0.000 1.215 135 W CA 1.376 58.636 57.345 -0.142 0.000 1.278 135 W CB -0.893 28.385 29.460 -0.302 0.000 1.154 135 W HN 0.174 nan 8.180 nan 0.000 0.486 136 Y N 0.289 120.699 120.300 0.184 0.000 2.114 136 Y HA -0.348 4.223 4.550 0.035 0.000 0.282 136 Y C 2.371 178.302 175.900 0.052 0.000 1.165 136 Y CA 1.671 59.806 58.100 0.059 0.000 1.148 136 Y CB -0.589 37.846 38.460 -0.040 0.000 0.972 136 Y HN -0.088 nan 8.280 nan 0.000 0.504 137 K N -0.744 119.778 120.400 0.202 0.000 2.097 137 K HA -0.210 4.128 4.320 0.031 0.000 0.206 137 K C 1.851 178.521 176.600 0.117 0.000 1.049 137 K CA 1.717 58.079 56.287 0.125 0.000 0.933 137 K CB -0.403 32.147 32.500 0.084 0.000 0.717 137 K HN 0.231 nan 8.250 nan 0.000 0.442 138 F N 1.409 121.352 119.950 -0.013 0.000 2.259 138 F HA -0.045 4.502 4.527 0.034 0.000 0.298 138 F C 1.736 177.564 175.800 0.046 0.000 1.088 138 F CA 0.860 58.837 58.000 -0.039 0.000 1.358 138 F CB -0.012 38.876 39.000 -0.188 0.000 1.040 138 F HN -0.130 nan 8.300 nan 0.000 0.505 139 I N 0.443 121.088 120.570 0.124 0.000 2.208 139 I HA -0.308 3.881 4.170 0.031 0.000 0.245 139 I C 2.427 178.502 176.117 -0.069 0.000 1.097 139 I CA 1.801 63.128 61.300 0.044 0.000 1.363 139 I CB -0.578 37.512 38.000 0.149 0.000 1.051 139 I HN 0.165 nan 8.210 nan 0.000 0.413 140 E N 0.729 120.915 120.200 -0.023 0.000 2.130 140 E HA -0.275 4.094 4.350 0.031 0.000 0.196 140 E C 1.828 178.382 176.600 -0.077 0.000 0.998 140 E CA 1.469 57.854 56.400 -0.025 0.000 0.806 140 E CB 0.075 29.789 29.700 0.023 0.000 0.738 140 E HN 0.513 nan 8.360 nan 0.000 0.459 141 E N -1.215 118.886 120.200 -0.166 0.000 2.442 141 E HA -0.023 4.346 4.350 0.031 0.000 0.195 141 E C 1.374 177.832 176.600 -0.237 0.000 1.030 141 E CA 0.785 57.074 56.400 -0.185 0.000 0.869 141 E CB 0.514 30.092 29.700 -0.203 0.000 0.857 141 E HN 0.225 nan 8.360 nan 0.000 0.505 142 S N -0.808 114.707 115.700 -0.309 0.000 2.653 142 S HA 0.253 4.742 4.470 0.031 0.000 0.259 142 S C 0.469 175.032 174.600 -0.062 0.000 1.076 142 S CA -0.454 57.585 58.200 -0.267 0.000 1.051 142 S CB 0.629 63.475 63.200 -0.590 0.000 0.994 142 S HN -0.034 nan 8.310 nan 0.000 0.552 143 I N 2.917 123.470 120.570 -0.028 0.000 2.439 143 I HA 0.342 4.531 4.170 0.031 0.000 0.285 143 I C -0.612 175.553 176.117 0.079 0.000 1.021 143 I CA -0.750 60.609 61.300 0.099 0.000 1.091 143 I CB 1.619 39.683 38.000 0.108 0.000 1.242 143 I HN 0.278 nan 8.210 nan 0.000 0.439 144 H N 6.522 125.605 119.070 0.020 0.000 2.899 144 H HA 0.337 4.911 4.556 0.030 0.000 0.303 144 H C -1.147 174.167 175.328 -0.023 0.000 1.042 144 H CA -0.072 55.969 56.048 -0.012 0.000 1.479 144 H CB 0.827 30.573 29.762 -0.026 0.000 1.493 144 H HN 0.275 nan 8.280 nan 0.000 0.534 145 V N 6.524 126.130 119.914 -0.513 0.000 2.293 145 V HA 0.080 4.219 4.120 0.031 0.000 0.275 145 V C 0.024 175.781 176.094 -0.562 0.000 1.021 145 V CA -0.779 61.241 62.300 -0.466 0.000 0.815 145 V CB 0.648 32.188 31.823 -0.470 0.000 1.025 145 V HN 0.799 nan 8.190 nan 0.000 0.448 146 Q N 3.691 123.252 119.800 -0.398 0.000 2.297 146 Q HA 0.574 4.933 4.340 0.031 0.000 0.267 146 Q C -0.237 175.738 176.000 -0.043 0.000 1.006 146 Q CA 0.358 56.080 55.803 -0.134 0.000 0.896 146 Q CB 1.159 30.001 28.738 0.173 0.000 1.186 146 Q HN 0.929 nan 8.270 nan 0.000 0.392 147 A N 4.631 127.409 122.820 -0.071 0.000 2.497 147 A HA 0.355 4.693 4.320 0.031 0.000 0.280 147 A C -0.855 176.627 177.584 -0.170 0.000 1.065 147 A CA -0.663 51.333 52.037 -0.068 0.000 0.781 147 A CB 1.012 20.004 19.000 -0.013 0.000 1.289 147 A HN 0.885 nan 8.150 nan 0.000 0.415 148 D N 0.787 121.000 120.400 -0.312 0.000 2.455 148 D HA 0.233 4.892 4.640 0.031 0.000 0.228 148 D C -0.257 175.846 176.300 -0.329 0.000 1.070 148 D CA 0.691 54.410 54.000 -0.468 0.000 0.881 148 D CB 1.001 41.087 40.800 -1.190 0.000 1.087 148 D HN 0.431 nan 8.370 nan 0.000 0.498 149 L N 0.793 121.869 121.223 -0.246 0.000 2.592 149 L HA 0.387 4.746 4.340 0.031 0.000 0.258 149 L C -2.006 174.834 176.870 -0.050 0.000 0.926 149 L CA -0.498 54.295 54.840 -0.079 0.000 0.885 149 L CB 2.323 44.413 42.059 0.052 0.000 1.380 149 L HN -0.240 nan 8.230 nan 0.000 0.415 150 I N 5.166 125.705 120.570 -0.052 0.000 2.412 150 I HA 0.457 4.646 4.170 0.031 0.000 0.296 150 I C -0.497 175.609 176.117 -0.019 0.000 0.987 150 I CA -0.503 60.770 61.300 -0.046 0.000 1.180 150 I CB 1.760 39.675 38.000 -0.143 0.000 1.340 150 I HN 0.456 nan 8.210 nan 0.000 0.455 151 I N 6.354 126.934 120.570 0.017 0.000 2.337 151 I HA 0.132 4.321 4.170 0.031 0.000 0.285 151 I C -0.770 175.379 176.117 0.053 0.000 1.041 151 I CA -0.687 60.627 61.300 0.023 0.000 1.199 151 I CB 0.504 38.518 38.000 0.022 0.000 1.370 151 I HN 0.458 nan 8.210 nan 0.000 0.470 152 Y N 7.722 127.953 120.300 -0.115 0.000 2.584 152 Y HA 0.230 4.794 4.550 0.023 0.000 0.351 152 Y C -0.031 175.807 175.900 -0.103 0.000 1.030 152 Y CA -0.942 57.093 58.100 -0.109 0.000 1.332 152 Y CB 0.404 38.778 38.460 -0.143 0.000 1.148 152 Y HN 0.370 nan 8.280 nan 0.000 0.528 153 L N 8.359 129.606 121.223 0.039 0.000 2.404 153 L HA 0.259 4.618 4.340 0.031 0.000 0.277 153 L C 0.766 177.451 176.870 -0.309 0.000 1.184 153 L CA -0.001 54.745 54.840 -0.158 0.000 1.013 153 L CB -0.182 41.820 42.059 -0.095 0.000 1.318 153 L HN 0.495 nan 8.230 nan 0.000 0.435 154 R N 2.392 122.494 120.500 -0.663 0.000 2.490 154 R HA 0.394 4.753 4.340 0.031 0.000 0.280 154 R C -0.109 176.034 176.300 -0.261 0.000 1.077 154 R CA 0.141 55.802 56.100 -0.733 0.000 1.065 154 R CB 0.956 30.739 30.300 -0.861 0.000 1.003 154 R HN 0.672 nan 8.270 nan 0.000 0.470 155 T N -0.648 113.839 114.554 -0.111 0.000 2.739 155 T HA 0.311 4.679 4.350 0.031 0.000 0.303 155 T C -0.636 174.026 174.700 -0.063 0.000 1.389 155 T CA -0.978 61.089 62.100 -0.055 0.000 1.001 155 T CB 1.263 70.114 68.868 -0.029 0.000 1.436 155 T HN 0.529 nan 8.240 nan 0.000 0.500 156 S N 0.199 115.829 115.700 -0.117 0.000 2.585 156 S HA 0.540 5.029 4.470 0.031 0.000 0.277 156 S C -1.961 172.524 174.600 -0.193 0.000 1.241 156 S CA -1.319 56.734 58.200 -0.246 0.000 1.041 156 S CB 1.014 64.118 63.200 -0.159 0.000 0.987 156 S HN 0.512 nan 8.310 nan 0.000 0.512 157 P HA -0.147 nan 4.420 nan 0.000 0.216 157 P C 1.002 178.316 177.300 0.024 0.000 1.154 157 P CA 1.401 64.455 63.100 -0.076 0.000 0.865 157 P CB 0.001 31.664 31.700 -0.061 0.000 0.789 158 E N -0.699 119.489 120.200 -0.019 0.000 2.058 158 E HA -0.133 4.236 4.350 0.031 0.000 0.194 158 E C 2.031 178.653 176.600 0.038 0.000 0.997 158 E CA 1.112 57.510 56.400 -0.004 0.000 0.801 158 E CB -1.297 28.372 29.700 -0.050 0.000 0.746 158 E HN 0.047 nan 8.360 nan 0.000 0.450 159 V N 0.916 120.838 119.914 0.013 0.000 2.358 159 V HA -0.247 3.892 4.120 0.031 0.000 0.246 159 V C 2.200 178.332 176.094 0.063 0.000 1.047 159 V CA 1.734 64.051 62.300 0.028 0.000 1.035 159 V CB -0.885 30.940 31.823 0.002 0.000 0.658 159 V HN 0.356 nan 8.190 nan 0.000 0.452 160 A N -0.776 122.083 122.820 0.065 0.000 1.877 160 A HA -0.274 4.064 4.320 0.031 0.000 0.216 160 A C 2.197 179.858 177.584 0.128 0.000 1.186 160 A CA 2.049 54.136 52.037 0.083 0.000 0.620 160 A CB -0.890 18.155 19.000 0.074 0.000 0.822 160 A HN 0.654 nan 8.150 nan 0.000 0.443 161 Y N 0.357 120.672 120.300 0.023 0.000 2.151 161 Y HA -0.296 4.272 4.550 0.031 0.000 0.284 161 Y C 2.456 178.369 175.900 0.022 0.000 1.166 161 Y CA 2.239 60.357 58.100 0.030 0.000 1.163 161 Y CB -0.025 38.451 38.460 0.025 0.000 0.974 161 Y HN 0.422 nan 8.280 nan 0.000 0.511 162 E N 0.731 121.147 120.200 0.360 0.000 2.028 162 E HA -0.218 4.151 4.350 0.031 0.000 0.191 162 E C 2.356 179.034 176.600 0.129 0.000 0.988 162 E CA 1.565 58.102 56.400 0.228 0.000 0.799 162 E CB -0.389 29.383 29.700 0.121 0.000 0.755 162 E HN 0.406 nan 8.360 nan 0.000 0.447 163 R N 0.007 120.563 120.500 0.093 0.000 2.091 163 R HA -0.134 4.225 4.340 0.031 0.000 0.238 163 R C 2.447 178.771 176.300 0.040 0.000 1.136 163 R CA 1.759 57.895 56.100 0.060 0.000 0.959 163 R CB -0.434 29.900 30.300 0.056 0.000 0.856 163 R HN 0.279 nan 8.270 nan 0.000 0.437 164 I N 0.179 120.762 120.570 0.021 0.000 2.127 164 I HA -0.340 3.848 4.170 0.031 0.000 0.241 164 I C 2.792 178.883 176.117 -0.044 0.000 1.075 164 I CA 1.567 62.846 61.300 -0.036 0.000 1.334 164 I CB -0.448 37.478 38.000 -0.123 0.000 1.040 164 I HN 0.274 nan 8.210 nan 0.000 0.405 165 R N 0.753 121.240 120.500 -0.021 0.000 2.096 165 R HA -0.199 4.160 4.340 0.031 0.000 0.235 165 R C 2.323 178.640 176.300 0.029 0.000 1.127 165 R CA 1.359 57.470 56.100 0.018 0.000 0.968 165 R CB -0.034 30.348 30.300 0.136 0.000 0.861 165 R HN 0.414 nan 8.270 nan 0.000 0.440 166 Q N 0.726 120.549 119.800 0.037 0.000 2.046 166 Q HA -0.082 4.277 4.340 0.031 0.000 0.200 166 Q C 0.598 176.609 176.000 0.018 0.000 0.975 166 Q CA 1.023 56.844 55.803 0.030 0.000 0.836 166 Q CB -0.310 28.449 28.738 0.035 0.000 0.896 166 Q HN 0.325 nan 8.270 nan 0.000 0.428 167 R N 0.711 121.219 120.500 0.013 0.000 2.817 167 R HA 0.173 4.532 4.340 0.031 0.000 0.264 167 R C 0.332 176.632 176.300 -0.001 0.000 1.009 167 R CA 0.176 56.280 56.100 0.007 0.000 1.133 167 R CB 0.071 30.375 30.300 0.006 0.000 1.013 167 R HN 0.197 nan 8.270 nan 0.000 0.453 168 A N 1.880 124.700 122.820 -0.000 0.000 2.521 168 A HA -0.085 4.253 4.320 0.031 0.000 0.237 168 A C 1.330 178.906 177.584 -0.013 0.000 1.087 168 A CA 0.435 52.469 52.037 -0.005 0.000 0.777 168 A CB 0.204 19.202 19.000 -0.002 0.000 1.035 168 A HN 0.934 nan 8.150 nan 0.000 0.510 169 R N 0.717 121.207 120.500 -0.017 0.000 2.104 169 R HA 0.029 4.388 4.340 0.031 0.000 0.208 169 R C 1.039 177.318 176.300 -0.035 0.000 1.168 169 R CA 0.900 56.982 56.100 -0.031 0.000 0.950 169 R CB -0.653 29.629 30.300 -0.030 0.000 0.778 169 R HN 0.745 nan 8.270 nan 0.000 0.482 170 S N 0.713 116.397 115.700 -0.028 0.000 2.806 170 S HA -0.156 4.333 4.470 0.031 0.000 0.334 170 S C -0.034 174.542 174.600 -0.040 0.000 1.226 170 S CA 1.344 59.525 58.200 -0.031 0.000 1.017 170 S CB -0.079 63.115 63.200 -0.011 0.000 0.712 170 S HN 0.604 nan 8.310 nan 0.000 0.491 171 E N 0.506 120.659 120.200 -0.078 0.000 3.426 171 E HA -0.254 4.115 4.350 0.031 0.000 0.242 171 E C 0.924 177.259 176.600 -0.441 0.000 1.139 171 E CA 0.937 57.279 56.400 -0.097 0.000 1.976 171 E CB -1.298 28.460 29.700 0.096 0.000 1.742 171 E HN 0.836 nan 8.360 nan 0.000 0.464 172 E N 1.953 121.953 120.200 -0.333 0.000 2.463 172 E HA -0.080 4.289 4.350 0.031 0.000 0.201 172 E C 1.456 177.862 176.600 -0.324 0.000 1.045 172 E CA 1.315 57.462 56.400 -0.423 0.000 0.872 172 E CB -0.108 29.590 29.700 -0.005 0.000 0.797 172 E HN 0.202 nan 8.360 nan 0.000 0.538 173 S N 0.663 116.210 115.700 -0.254 0.000 2.374 173 S HA -0.180 4.308 4.470 0.031 0.000 0.227 173 S C 1.641 176.094 174.600 -0.246 0.000 1.037 173 S CA 1.257 59.334 58.200 -0.205 0.000 1.024 173 S CB -0.292 62.821 63.200 -0.144 0.000 0.861 173 S HN 0.525 nan 8.310 nan 0.000 0.456 174 C N 2.361 121.500 119.300 -0.267 0.000 2.625 174 C HA 0.372 4.851 4.460 0.031 0.000 0.285 174 C C 1.040 175.889 174.990 -0.235 0.000 1.279 174 C CA -1.225 57.664 59.018 -0.215 0.000 1.698 174 C CB -1.822 25.819 27.740 -0.165 0.000 1.821 174 C HN 0.524 nan 8.230 nan 0.000 0.600 175 V N 0.852 120.591 119.914 -0.292 0.000 2.509 175 V HA 0.238 4.377 4.120 0.031 0.000 0.297 175 V C -2.361 173.684 176.094 -0.081 0.000 1.014 175 V CA -1.165 61.012 62.300 -0.205 0.000 1.127 175 V CB -0.353 31.439 31.823 -0.052 0.000 0.925 175 V HN 0.145 nan 8.190 nan 0.000 0.480 176 P HA 0.161 nan 4.420 nan 0.000 0.272 176 P C 0.652 178.118 177.300 0.276 0.000 1.230 176 P CA -0.513 62.677 63.100 0.149 0.000 0.788 176 P CB 0.797 32.569 31.700 0.120 0.000 0.949 177 L N 2.554 124.020 121.223 0.406 0.000 2.083 177 L HA -0.165 4.194 4.340 0.031 0.000 0.209 177 L C 2.145 179.160 176.870 0.241 0.000 1.083 177 L CA 1.991 57.074 54.840 0.405 0.000 0.752 177 L CB -0.926 41.281 42.059 0.246 0.000 0.899 177 L HN 0.298 nan 8.230 nan 0.000 0.433 178 K N -1.777 118.744 120.400 0.202 0.000 2.097 178 K HA -0.282 4.056 4.320 0.031 0.000 0.206 178 K C 2.207 178.929 176.600 0.202 0.000 1.049 178 K CA 1.823 58.208 56.287 0.164 0.000 0.933 178 K CB -0.486 32.096 32.500 0.138 0.000 0.717 178 K HN 0.468 nan 8.250 nan 0.000 0.442 179 Y N 1.169 121.530 120.300 0.103 0.000 2.163 179 Y HA -0.138 4.432 4.550 0.033 0.000 0.288 179 Y C 1.570 177.538 175.900 0.113 0.000 1.136 179 Y CA 1.558 59.721 58.100 0.105 0.000 1.147 179 Y CB -0.093 38.433 38.460 0.109 0.000 0.987 179 Y HN -0.008 nan 8.280 nan 0.000 0.509 180 L N -0.190 121.139 121.223 0.178 0.000 2.131 180 L HA -0.246 4.113 4.340 0.031 0.000 0.210 180 L C 2.430 179.344 176.870 0.072 0.000 1.092 180 L CA 1.446 56.338 54.840 0.085 0.000 0.759 180 L CB -0.630 41.526 42.059 0.162 0.000 0.903 180 L HN 0.307 nan 8.230 nan 0.000 0.435 181 Q N 0.081 119.939 119.800 0.098 0.000 2.050 181 Q HA -0.224 4.134 4.340 0.031 0.000 0.202 181 Q C 2.149 178.211 176.000 0.103 0.000 0.980 181 Q CA 1.671 57.536 55.803 0.104 0.000 0.840 181 Q CB 0.029 28.821 28.738 0.089 0.000 0.898 181 Q HN 0.474 nan 8.270 nan 0.000 0.424 182 E N 0.187 120.413 120.200 0.043 0.000 2.077 182 E HA -0.180 4.188 4.350 0.031 0.000 0.193 182 E C 1.979 178.554 176.600 -0.041 0.000 0.989 182 E CA 0.871 57.274 56.400 0.005 0.000 0.800 182 E CB -0.032 29.663 29.700 -0.009 0.000 0.746 182 E HN 0.296 nan 8.360 nan 0.000 0.452 183 L N 0.059 121.204 121.223 -0.130 0.000 2.046 183 L HA -0.219 4.140 4.340 0.031 0.000 0.208 183 L C 2.598 179.503 176.870 0.059 0.000 1.077 183 L CA 1.452 56.209 54.840 -0.139 0.000 0.747 183 L CB -0.437 41.446 42.059 -0.294 0.000 0.896 183 L HN 0.262 nan 8.230 nan 0.000 0.432 184 H N 0.155 119.220 119.070 -0.007 0.000 2.290 184 H HA -0.204 4.372 4.556 0.033 0.000 0.298 184 H C 2.175 177.566 175.328 0.104 0.000 1.087 184 H CA 1.942 58.017 56.048 0.045 0.000 1.291 184 H CB 0.169 29.951 29.762 0.033 0.000 1.369 184 H HN 0.140 nan 8.280 nan 0.000 0.492 185 E N 0.417 120.636 120.200 0.030 0.000 2.110 185 E HA -0.134 4.235 4.350 0.031 0.000 0.193 185 E C 2.615 179.207 176.600 -0.014 0.000 0.988 185 E CA 0.995 57.392 56.400 -0.005 0.000 0.804 185 E CB -0.377 29.371 29.700 0.080 0.000 0.745 185 E HN 0.534 nan 8.360 nan 0.000 0.458 186 L N -0.096 121.131 121.223 0.007 0.000 2.083 186 L HA -0.198 4.160 4.340 0.031 0.000 0.209 186 L C 2.391 179.274 176.870 0.022 0.000 1.083 186 L CA 1.214 56.053 54.840 -0.003 0.000 0.752 186 L CB -0.399 41.629 42.059 -0.052 0.000 0.899 186 L HN 0.160 nan 8.230 nan 0.000 0.433 187 H N -0.514 118.518 119.070 -0.064 0.000 2.353 187 H HA -0.133 4.440 4.556 0.028 0.000 0.300 187 H C 2.299 177.487 175.328 -0.233 0.000 1.090 187 H CA 1.326 57.331 56.048 -0.073 0.000 1.327 187 H CB 0.099 29.791 29.762 -0.116 0.000 1.383 187 H HN 0.209 nan 8.280 nan 0.000 0.508 188 E N 0.557 120.683 120.200 -0.124 0.000 2.058 188 E HA -0.173 4.196 4.350 0.031 0.000 0.194 188 E C 1.744 178.190 176.600 -0.256 0.000 0.997 188 E CA 1.234 57.490 56.400 -0.239 0.000 0.801 188 E CB -0.192 29.323 29.700 -0.309 0.000 0.746 188 E HN 0.565 nan 8.360 nan 0.000 0.450 189 D N -0.060 120.298 120.400 -0.069 0.000 2.116 189 D HA -0.179 4.479 4.640 0.031 0.000 0.193 189 D C 1.651 177.965 176.300 0.023 0.000 0.998 189 D CA 0.929 54.951 54.000 0.036 0.000 0.836 189 D CB -0.471 40.363 40.800 0.058 0.000 0.951 189 D HN 0.284 nan 8.370 nan 0.000 0.449 190 W N 1.244 122.417 121.300 -0.212 0.000 2.407 190 W HA -0.019 4.668 4.660 0.045 0.000 0.305 190 W C 1.698 178.075 176.519 -0.237 0.000 1.196 190 W CA 1.011 58.206 57.345 -0.249 0.000 1.311 190 W CB -0.505 28.805 29.460 -0.251 0.000 1.135 190 W HN -0.077 nan 8.180 nan 0.000 0.514 191 L N -0.045 120.889 121.223 -0.482 0.000 2.616 191 L HA 0.059 4.417 4.340 0.031 0.000 0.229 191 L C 1.657 178.330 176.870 -0.328 0.000 1.110 191 L CA -0.219 54.233 54.840 -0.646 0.000 0.884 191 L CB -0.114 41.346 42.059 -0.998 0.000 1.115 191 L HN -0.040 nan 8.230 nan 0.000 0.481 192 I N -1.292 119.114 120.570 -0.272 0.000 3.632 192 I HA 0.041 4.229 4.170 0.031 0.000 0.246 192 I C 2.267 178.302 176.117 -0.137 0.000 1.125 192 I CA 0.619 61.787 61.300 -0.220 0.000 1.519 192 I CB -0.981 36.824 38.000 -0.326 0.000 1.555 192 I HN 0.132 nan 8.210 nan 0.000 0.452 193 H N 2.291 121.340 119.070 -0.036 0.000 2.545 193 H HA 0.012 4.588 4.556 0.034 0.000 0.282 193 H C 0.288 175.592 175.328 -0.040 0.000 1.020 193 H CA 0.272 56.303 56.048 -0.029 0.000 1.243 193 H CB -0.340 29.410 29.762 -0.020 0.000 1.377 193 H HN 0.392 nan 8.280 nan 0.000 0.581 194 Q N -0.122 119.686 119.800 0.014 0.000 2.453 194 Q HA -0.233 4.126 4.340 0.031 0.000 0.294 194 Q C 0.783 176.781 176.000 -0.003 0.000 1.295 194 Q CA 0.172 55.962 55.803 -0.020 0.000 0.853 194 Q CB -0.817 27.899 28.738 -0.035 0.000 1.193 194 Q HN 0.481 nan 8.270 nan 0.000 0.461 195 R N -0.079 120.427 120.500 0.010 0.000 2.323 195 R HA 0.063 4.422 4.340 0.031 0.000 0.198 195 R C 0.364 176.615 176.300 -0.082 0.000 0.988 195 R CA 0.509 56.599 56.100 -0.017 0.000 1.041 195 R CB 0.255 30.558 30.300 0.004 0.000 0.926 195 R HN 0.073 nan 8.270 nan 0.000 0.476 196 R N -0.270 120.160 120.500 -0.116 0.000 2.803 196 R HA 0.267 4.625 4.340 0.031 0.000 0.276 196 R C -2.231 173.954 176.300 -0.191 0.000 0.978 196 R CA -2.159 53.769 56.100 -0.288 0.000 0.939 196 R CB 0.991 30.925 30.300 -0.610 0.000 1.179 196 R HN -0.233 nan 8.270 nan 0.000 0.472 197 P HA -0.027 nan 4.420 nan 0.000 0.299 197 P C -0.896 176.392 177.300 -0.019 0.000 1.515 197 P CA 0.176 63.240 63.100 -0.060 0.000 0.770 197 P CB 0.056 31.754 31.700 -0.005 0.000 1.614 198 Q N 1.154 120.949 119.800 -0.009 0.000 2.256 198 Q HA 0.364 4.723 4.340 0.031 0.000 0.254 198 Q C -0.053 175.907 176.000 -0.067 0.000 0.916 198 Q CA -0.475 55.316 55.803 -0.021 0.000 0.932 198 Q CB 0.665 29.469 28.738 0.109 0.000 1.207 198 Q HN 0.147 nan 8.270 nan 0.000 0.426 199 S N 2.468 118.108 115.700 -0.100 0.000 2.646 199 S HA 0.772 5.261 4.470 0.031 0.000 0.276 199 S C -0.413 174.111 174.600 -0.127 0.000 1.222 199 S CA -0.070 58.074 58.200 -0.093 0.000 1.014 199 S CB 0.889 64.050 63.200 -0.064 0.000 0.991 199 S HN 1.730 nan 8.310 nan 0.000 0.533 200 C N 0.386 119.628 119.300 -0.098 0.000 0.170 200 C HA 0.023 4.502 4.460 0.031 0.000 0.017 200 C C -0.511 174.421 174.990 -0.095 0.000 0.171 200 C CA -1.077 57.881 59.018 -0.099 0.000 0.501 200 C CB -1.885 25.776 27.740 -0.132 0.000 3.212 200 C HN 1.119 nan 8.230 nan 0.000 1.118 201 K N 3.048 123.412 120.400 -0.060 0.000 2.518 201 K HA 0.385 4.724 4.320 0.031 0.000 0.276 201 K C 0.388 176.947 176.600 -0.069 0.000 0.974 201 K CA 0.165 56.424 56.287 -0.046 0.000 0.986 201 K CB 0.614 33.113 32.500 -0.002 0.000 0.901 201 K HN 0.962 nan 8.250 nan 0.000 0.497 202 V N 3.686 123.555 119.914 -0.074 0.000 2.487 202 V HA 0.280 4.419 4.120 0.031 0.000 0.298 202 V C -0.428 175.646 176.094 -0.034 0.000 1.028 202 V CA -0.949 61.297 62.300 -0.090 0.000 0.860 202 V CB 1.509 33.239 31.823 -0.155 0.000 0.991 202 V HN 0.503 nan 8.190 nan 0.000 0.427 203 L N 5.729 126.946 121.223 -0.010 0.000 2.294 203 L HA 0.576 4.935 4.340 0.031 0.000 0.283 203 L C -0.312 176.567 176.870 0.014 0.000 1.015 203 L CA -0.019 54.827 54.840 0.011 0.000 0.831 203 L CB 1.714 43.792 42.059 0.033 0.000 1.217 203 L HN 0.515 nan 8.230 nan 0.000 0.420 204 V N 5.836 125.751 119.914 0.002 0.000 2.465 204 V HA 0.412 4.551 4.120 0.031 0.000 0.279 204 V C 0.110 176.159 176.094 -0.074 0.000 1.045 204 V CA -0.518 61.763 62.300 -0.033 0.000 0.938 204 V CB 1.305 33.104 31.823 -0.040 0.000 0.986 204 V HN 0.499 nan 8.190 nan 0.000 0.467 205 L N 3.239 124.382 121.223 -0.134 0.000 2.365 205 L HA 0.505 4.864 4.340 0.031 0.000 0.273 205 L C -0.436 176.343 176.870 -0.152 0.000 1.000 205 L CA -0.682 54.088 54.840 -0.116 0.000 0.819 205 L CB 2.157 44.145 42.059 -0.119 0.000 1.284 205 L HN 0.554 nan 8.230 nan 0.000 0.418 206 D N 2.835 123.176 120.400 -0.097 0.000 2.359 206 D HA 0.211 4.870 4.640 0.031 0.000 0.250 206 D C 0.312 176.574 176.300 -0.064 0.000 1.264 206 D CA -0.054 53.893 54.000 -0.088 0.000 0.911 206 D CB 1.597 42.365 40.800 -0.054 0.000 1.056 206 D HN 0.581 nan 8.370 nan 0.000 0.499 207 A N 4.207 126.978 122.820 -0.081 0.000 2.929 207 A HA 0.231 4.569 4.320 0.031 0.000 0.279 207 A C 0.042 177.618 177.584 -0.014 0.000 1.418 207 A CA -0.491 51.521 52.037 -0.041 0.000 1.035 207 A CB -0.102 18.866 19.000 -0.053 0.000 1.047 207 A HN 0.442 nan 8.150 nan 0.000 0.609 208 D N 0.000 120.392 120.400 -0.013 0.000 6.856 208 D HA 0.000 4.659 4.640 0.031 0.000 0.175 208 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 208 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683