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 3a2w_1_H DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVST DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.231 177.300 -0.115 0.000 1.155 2 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 2 P CB 0.000 31.655 31.700 -0.074 0.000 0.726 3 G N -0.782 107.941 108.800 -0.130 0.000 2.703 3 G HA2 0.535 4.495 3.960 -0.000 0.000 0.294 3 G HA3 0.535 4.495 3.960 -0.000 0.000 0.294 3 G C -1.498 173.357 174.900 -0.074 0.000 1.451 3 G CA -0.375 44.661 45.100 -0.106 0.000 0.869 3 G HN 0.497 nan 8.290 nan 0.000 0.516 4 S N -0.433 115.247 115.700 -0.034 0.000 2.537 4 S HA 0.747 5.217 4.470 -0.000 0.000 0.275 4 S C 0.129 174.748 174.600 0.031 0.000 1.272 4 S CA -0.581 57.616 58.200 -0.006 0.000 1.050 4 S CB 0.031 63.230 63.200 -0.003 0.000 0.961 4 S HN 1.040 nan 8.310 nan 0.000 0.496 5 I N 1.822 122.429 120.570 0.063 0.000 2.802 5 I HA 0.655 4.825 4.170 -0.000 0.000 0.298 5 I C -2.714 173.489 176.117 0.143 0.000 1.176 5 I CA -2.637 58.754 61.300 0.151 0.000 1.025 5 I CB 2.212 40.347 38.000 0.224 0.000 1.243 5 I HN 0.410 nan 8.210 nan 0.000 0.424 6 P HA 0.296 nan 4.420 nan 0.000 0.271 6 P C -1.064 176.337 177.300 0.167 0.000 1.233 6 P CA -0.138 63.033 63.100 0.118 0.000 0.789 6 P CB 1.055 32.794 31.700 0.066 0.000 0.951 7 L N 0.336 121.628 121.223 0.115 0.000 2.319 7 L HA 0.484 4.824 4.340 -0.000 0.000 0.267 7 L C 0.805 177.733 176.870 0.097 0.000 1.011 7 L CA -1.404 53.498 54.840 0.104 0.000 0.818 7 L CB 1.129 43.227 42.059 0.065 0.000 1.316 7 L HN 0.246 nan 8.230 nan 0.000 0.432 8 I N 1.580 122.197 120.570 0.078 0.000 2.668 8 I HA 0.083 4.252 4.170 -0.000 0.000 0.285 8 I C 1.157 177.298 176.117 0.041 0.000 1.168 8 I CA 1.276 62.611 61.300 0.059 0.000 1.424 8 I CB 0.441 38.465 38.000 0.040 0.000 1.377 8 I HN 0.996 nan 8.210 nan 0.000 0.560 9 G N 4.700 113.520 108.800 0.033 0.000 2.307 9 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.210 9 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.210 9 G C 0.158 175.070 174.900 0.020 0.000 1.005 9 G CA -0.524 44.587 45.100 0.018 0.000 0.634 9 G HN 0.575 nan 8.290 nan 0.000 0.496 10 E N 0.445 120.667 120.200 0.036 0.000 2.342 10 E HA 0.531 4.881 4.350 -0.000 0.000 0.257 10 E C 0.458 177.086 176.600 0.046 0.000 1.150 10 E CA -0.730 55.691 56.400 0.035 0.000 0.926 10 E CB 1.005 30.727 29.700 0.036 0.000 1.074 10 E HN 0.347 nan 8.360 nan 0.000 0.449 11 R N 1.074 121.600 120.500 0.044 0.000 2.441 11 R HA 0.120 4.460 4.340 -0.000 0.000 0.284 11 R C -0.653 175.714 176.300 0.112 0.000 1.070 11 R CA -0.483 55.661 56.100 0.074 0.000 1.047 11 R CB 0.376 30.712 30.300 0.060 0.000 1.016 11 R HN 0.418 nan 8.270 nan 0.000 0.477 12 F N 5.800 125.767 119.950 0.029 0.000 2.629 12 F HA 0.121 4.648 4.527 -0.000 0.000 0.377 12 F C -1.752 174.073 175.800 0.042 0.000 1.101 12 F CA -1.363 56.664 58.000 0.046 0.000 1.301 12 F CB 0.444 39.517 39.000 0.121 0.000 1.062 12 F HN 0.521 nan 8.300 nan 0.000 0.583 13 P HA -0.084 nan 4.420 nan 0.000 0.258 13 P C -0.899 176.294 177.300 -0.177 0.000 1.187 13 P CA 0.302 63.178 63.100 -0.373 0.000 0.767 13 P CB 0.252 31.653 31.700 -0.498 0.000 0.770 14 E N 4.489 124.673 120.200 -0.027 0.000 2.417 14 E HA 0.201 4.550 4.350 -0.000 0.000 0.261 14 E C -0.123 176.489 176.600 0.020 0.000 1.000 14 E CA 0.191 56.620 56.400 0.047 0.000 0.919 14 E CB 0.114 29.837 29.700 0.038 0.000 0.955 14 E HN 0.378 nan 8.360 nan 0.000 0.455 15 M N 1.648 121.284 119.600 0.061 0.000 2.643 15 M HA 0.391 4.871 4.480 -0.000 0.000 0.276 15 M C -1.300 175.022 176.300 0.037 0.000 1.200 15 M CA -0.940 54.380 55.300 0.034 0.000 0.863 15 M CB 1.758 34.368 32.600 0.018 0.000 1.711 15 M HN 0.231 nan 8.290 nan 0.000 0.492 16 E N 2.139 122.347 120.200 0.012 0.000 2.156 16 E HA 0.648 4.998 4.350 -0.000 0.000 0.279 16 E C -1.354 175.241 176.600 -0.009 0.000 0.965 16 E CA -0.811 55.587 56.400 -0.004 0.000 0.789 16 E CB 1.966 31.660 29.700 -0.010 0.000 1.098 16 E HN 0.630 nan 8.360 nan 0.000 0.397 17 V N 0.946 120.846 119.914 -0.024 0.000 2.914 17 V HA 0.610 4.730 4.120 -0.000 0.000 0.314 17 V C -0.264 175.804 176.094 -0.043 0.000 1.084 17 V CA -0.763 61.523 62.300 -0.024 0.000 0.963 17 V CB 1.885 33.700 31.823 -0.014 0.000 1.025 17 V HN 0.545 nan 8.190 nan 0.000 0.432 18 T N 3.369 117.905 114.554 -0.031 0.000 2.767 18 T HA 0.673 5.023 4.350 -0.000 0.000 0.288 18 T C 0.242 174.927 174.700 -0.024 0.000 0.963 18 T CA 0.179 62.257 62.100 -0.037 0.000 1.019 18 T CB 1.013 69.857 68.868 -0.039 0.000 0.923 18 T HN 1.266 nan 8.240 nan 0.000 0.468 19 T N -1.046 113.489 114.554 -0.032 0.000 2.910 19 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 19 T C 0.466 175.171 174.700 0.008 0.000 1.050 19 T CA -0.892 61.199 62.100 -0.015 0.000 1.011 19 T CB 1.505 70.334 68.868 -0.066 0.000 1.195 19 T HN 0.456 nan 8.240 nan 0.000 0.540 20 D N -1.236 119.181 120.400 0.028 0.000 2.324 20 D HA -0.012 4.628 4.640 -0.000 0.000 0.235 20 D C 0.812 177.226 176.300 0.190 0.000 1.095 20 D CA 0.362 54.404 54.000 0.070 0.000 0.871 20 D CB -0.501 40.358 40.800 0.099 0.000 0.906 20 D HN 0.839 nan 8.370 nan 0.000 0.522 21 H N -0.936 118.113 119.070 -0.035 0.000 2.986 21 H HA 0.411 4.967 4.556 -0.000 0.000 0.267 21 H C 0.815 176.109 175.328 -0.057 0.000 1.072 21 H CA -0.115 55.910 56.048 -0.039 0.000 1.202 21 H CB 1.404 31.147 29.762 -0.031 0.000 1.535 21 H HN 0.300 nan 8.280 nan 0.000 0.522 22 G N 0.675 109.505 108.800 0.050 0.000 2.355 22 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.619 22 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.619 22 G C -1.183 173.683 174.900 -0.057 0.000 1.337 22 G CA -0.766 44.324 45.100 -0.016 0.000 0.993 22 G HN 0.048 nan 8.290 nan 0.000 0.599 23 V N 1.052 120.926 119.914 -0.067 0.000 2.614 23 V HA 0.600 4.720 4.120 -0.000 0.000 0.291 23 V C 1.120 177.131 176.094 -0.138 0.000 1.049 23 V CA 0.683 62.933 62.300 -0.083 0.000 1.038 23 V CB 0.589 32.379 31.823 -0.056 0.000 0.980 23 V HN 1.111 nan 8.190 nan 0.000 0.481 24 I N 1.268 121.735 120.570 -0.171 0.000 3.174 24 I HA 0.718 4.888 4.170 -0.000 0.000 0.313 24 I C -0.822 175.209 176.117 -0.143 0.000 1.155 24 I CA -1.246 59.899 61.300 -0.257 0.000 0.977 24 I CB 2.422 40.077 38.000 -0.575 0.000 1.248 24 I HN 0.456 nan 8.210 nan 0.000 0.453 25 K N 3.097 123.435 120.400 -0.103 0.000 2.274 25 K HA 0.684 5.004 4.320 -0.000 0.000 0.262 25 K C -1.675 174.926 176.600 0.001 0.000 0.961 25 K CA -0.609 55.664 56.287 -0.024 0.000 0.833 25 K CB 1.598 34.099 32.500 0.002 0.000 1.102 25 K HN 0.661 nan 8.250 nan 0.000 0.436 26 L N 6.181 127.438 121.223 0.056 0.000 2.325 26 L HA 0.472 4.812 4.340 -0.000 0.000 0.278 26 L C -1.646 175.383 176.870 0.264 0.000 1.023 26 L CA -1.887 53.025 54.840 0.120 0.000 0.811 26 L CB 1.991 44.155 42.059 0.174 0.000 1.249 26 L HN 0.618 nan 8.230 nan 0.000 0.431 27 P HA 0.078 nan 4.420 nan 0.000 0.261 27 P C 0.179 177.589 177.300 0.185 0.000 1.268 27 P CA 0.063 63.338 63.100 0.291 0.000 0.833 27 P CB 0.478 32.478 31.700 0.500 0.000 1.231 28 D N 0.081 120.554 120.400 0.121 0.000 2.149 28 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 28 D C 1.867 178.170 176.300 0.004 0.000 1.001 28 D CA 1.444 55.483 54.000 0.064 0.000 0.849 28 D CB -0.986 39.843 40.800 0.048 0.000 0.939 28 D HN 0.325 nan 8.370 nan 0.000 0.449 29 H N -1.257 117.716 119.070 -0.161 0.000 2.387 29 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 29 H C 1.379 176.448 175.328 -0.433 0.000 1.099 29 H CA 1.684 57.526 56.048 -0.344 0.000 1.315 29 H CB -0.138 29.300 29.762 -0.540 0.000 1.380 29 H HN 0.334 nan 8.280 nan 0.000 0.513 30 Y N -1.739 118.489 120.300 -0.121 0.000 2.389 30 Y HA 0.015 4.565 4.550 -0.000 0.000 0.292 30 Y C 2.624 178.526 175.900 0.003 0.000 1.117 30 Y CA 0.599 58.652 58.100 -0.078 0.000 1.195 30 Y CB 0.038 38.533 38.460 0.057 0.000 1.076 30 Y HN 0.017 nan 8.280 nan 0.000 0.548 31 V N 0.207 120.224 119.914 0.172 0.000 2.255 31 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 31 V C 2.425 178.544 176.094 0.040 0.000 1.051 31 V CA 2.313 64.676 62.300 0.105 0.000 1.018 31 V CB -1.229 30.648 31.823 0.091 0.000 0.641 31 V HN 0.582 nan 8.190 nan 0.000 0.445 32 S N 1.575 117.272 115.700 -0.005 0.000 2.420 32 S HA -0.296 4.173 4.470 -0.000 0.000 0.237 32 S C 1.636 176.216 174.600 -0.033 0.000 1.023 32 S CA 1.758 59.941 58.200 -0.028 0.000 0.991 32 S CB -0.566 62.599 63.200 -0.057 0.000 0.792 32 S HN 0.895 nan 8.310 nan 0.000 0.488 33 Q N 0.444 120.218 119.800 -0.043 0.000 2.189 33 Q HA 0.451 4.791 4.340 -0.000 0.000 0.221 33 Q C 0.843 176.870 176.000 0.045 0.000 0.848 33 Q CA -0.010 55.781 55.803 -0.020 0.000 1.007 33 Q CB -0.358 28.338 28.738 -0.069 0.000 1.116 33 Q HN 0.528 nan 8.270 nan 0.000 0.481 34 G N 1.808 110.645 108.800 0.061 0.000 2.395 34 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.300 34 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.300 34 G C -0.416 174.579 174.900 0.158 0.000 0.998 34 G CA 0.713 45.869 45.100 0.093 0.000 1.046 34 G HN 0.292 nan 8.290 nan 0.000 0.513 35 K N -1.296 119.227 120.400 0.205 0.000 2.318 35 K HA 0.678 4.998 4.320 -0.000 0.000 0.249 35 K C -0.161 176.648 176.600 0.349 0.000 0.942 35 K CA -0.848 55.615 56.287 0.293 0.000 0.808 35 K CB 0.938 33.621 32.500 0.305 0.000 1.189 35 K HN 0.188 nan 8.250 nan 0.000 0.428 36 W N 3.125 124.467 121.300 0.070 0.000 2.213 36 W HA 0.452 5.112 4.660 -0.000 0.000 0.356 36 W C -0.236 176.270 176.519 -0.022 0.000 1.273 36 W CA 0.083 57.423 57.345 -0.009 0.000 1.391 36 W CB 0.482 29.915 29.460 -0.046 0.000 1.187 36 W HN 0.397 nan 8.180 nan 0.000 0.649 37 F N -0.621 119.319 119.950 -0.017 0.000 2.604 37 F HA 0.657 5.184 4.527 -0.000 0.000 0.316 37 F C -1.732 173.926 175.800 -0.237 0.000 1.136 37 F CA -1.674 56.128 58.000 -0.329 0.000 0.989 37 F CB 0.139 38.606 39.000 -0.889 0.000 1.258 37 F HN -0.026 nan 8.300 nan 0.000 0.451 38 V N 4.735 124.591 119.914 -0.097 0.000 2.383 38 V HA 0.473 4.593 4.120 -0.000 0.000 0.275 38 V C -0.678 175.396 176.094 -0.033 0.000 1.036 38 V CA -0.531 61.702 62.300 -0.111 0.000 0.889 38 V CB 1.234 32.925 31.823 -0.219 0.000 0.985 38 V HN 0.776 nan 8.190 nan 0.000 0.459 39 L N 8.019 129.281 121.223 0.065 0.000 2.287 39 L HA 0.728 5.068 4.340 -0.000 0.000 0.287 39 L C -0.723 176.240 176.870 0.155 0.000 1.022 39 L CA -0.268 54.607 54.840 0.057 0.000 0.814 39 L CB 0.861 42.977 42.059 0.095 0.000 1.217 39 L HN 0.567 nan 8.230 nan 0.000 0.420 40 F N 2.600 122.476 119.950 -0.123 0.000 2.563 40 F HA 0.913 5.440 4.527 -0.000 0.000 0.316 40 F C -0.231 175.597 175.800 0.046 0.000 1.076 40 F CA -0.635 57.329 58.000 -0.059 0.000 0.921 40 F CB 1.413 40.273 39.000 -0.235 0.000 1.209 40 F HN 0.555 nan 8.300 nan 0.000 0.462 41 S N 1.367 117.186 115.700 0.198 0.000 2.704 41 S HA 0.771 5.241 4.470 -0.000 0.000 0.305 41 S C -1.284 173.553 174.600 0.395 0.000 1.107 41 S CA -0.499 57.814 58.200 0.188 0.000 0.993 41 S CB 1.631 64.941 63.200 0.184 0.000 1.110 41 S HN 1.229 nan 8.310 nan 0.000 0.534 42 H N -1.250 117.965 119.070 0.242 0.000 3.038 42 H HA 0.417 4.973 4.556 -0.000 0.000 0.362 42 H C -2.938 172.492 175.328 0.170 0.000 1.167 42 H CA -1.643 54.570 56.048 0.274 0.000 1.197 42 H CB 0.838 30.864 29.762 0.441 0.000 1.840 42 H HN 0.427 nan 8.280 nan 0.000 0.540 43 P HA -0.150 nan 4.420 nan 0.000 0.214 43 P C 0.276 177.442 177.300 -0.223 0.000 1.172 43 P CA 2.327 65.397 63.100 -0.051 0.000 0.925 43 P CB 0.307 31.990 31.700 -0.028 0.000 0.793 44 A N -1.581 121.084 122.820 -0.259 0.000 2.604 44 A HA 0.459 4.778 4.320 -0.000 0.000 0.295 44 A C -1.239 176.139 177.584 -0.343 0.000 1.067 44 A CA -0.683 51.170 52.037 -0.306 0.000 0.683 44 A CB 0.673 19.407 19.000 -0.443 0.000 1.281 44 A HN -0.104 nan 8.150 nan 0.000 0.407 45 D N -0.078 120.070 120.400 -0.419 0.000 2.368 45 D HA 0.465 5.105 4.640 -0.000 0.000 0.240 45 D C 0.106 175.798 176.300 -1.013 0.000 1.169 45 D CA 0.685 54.011 54.000 -1.124 0.000 0.906 45 D CB -0.140 40.304 40.800 -0.592 0.000 1.187 45 D HN 0.528 nan 8.370 nan 0.000 0.435 46 F N -1.451 117.381 119.950 -1.864 0.000 3.071 46 F HA -0.240 4.286 4.527 -0.000 0.000 0.295 46 F C 0.370 175.812 175.800 -0.597 0.000 0.919 46 F CA 0.459 57.862 58.000 -0.994 0.000 1.050 46 F CB -2.054 36.585 39.000 -0.602 0.000 1.040 46 F HN 0.211 nan 8.300 nan 0.000 0.692 47 T N -2.515 111.788 114.554 -0.418 0.000 2.876 47 T HA 0.521 4.871 4.350 -0.000 0.000 0.289 47 T C -1.240 173.433 174.700 -0.046 0.000 1.014 47 T CA -1.599 60.393 62.100 -0.181 0.000 0.986 47 T CB 2.984 71.761 68.868 -0.152 0.000 1.021 47 T HN -0.144 nan 8.240 nan 0.000 0.458 48 P HA -0.129 nan 4.420 nan 0.000 0.213 48 P C 1.666 179.039 177.300 0.122 0.000 1.170 48 P CA 0.904 64.041 63.100 0.061 0.000 0.898 48 P CB -0.161 31.560 31.700 0.035 0.000 0.787 49 V N 0.664 120.645 119.914 0.112 0.000 2.392 49 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 49 V C 2.817 179.042 176.094 0.218 0.000 1.059 49 V CA 2.414 64.801 62.300 0.146 0.000 1.051 49 V CB -1.606 30.296 31.823 0.132 0.000 0.658 49 V HN 0.178 nan 8.190 nan 0.000 0.455 50 S N -0.393 115.459 115.700 0.254 0.000 2.368 50 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 50 S C 2.096 176.985 174.600 0.482 0.000 1.030 50 S CA 1.885 60.319 58.200 0.389 0.000 0.999 50 S CB -0.425 62.979 63.200 0.340 0.000 0.844 50 S HN 0.675 nan 8.310 nan 0.000 0.459 51 T N 2.125 116.948 114.554 0.448 0.000 2.788 51 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 51 T C 2.382 177.245 174.700 0.271 0.000 1.044 51 T CA 1.786 64.110 62.100 0.374 0.000 1.139 51 T CB -0.725 68.357 68.868 0.356 0.000 0.867 51 T HN 0.776 nan 8.240 nan 0.000 0.454 52 T N 0.880 115.579 114.554 0.242 0.000 2.821 52 T HA -0.052 4.297 4.350 -0.000 0.000 0.267 52 T C 1.749 176.557 174.700 0.180 0.000 1.046 52 T CA 1.130 63.342 62.100 0.186 0.000 1.139 52 T CB -0.339 68.615 68.868 0.143 0.000 0.871 52 T HN 0.469 nan 8.240 nan 0.000 0.454 53 E N 0.255 120.594 120.200 0.232 0.000 2.072 53 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 53 E C 1.852 178.629 176.600 0.296 0.000 0.985 53 E CA 0.976 57.490 56.400 0.190 0.000 0.801 53 E CB -0.307 29.541 29.700 0.246 0.000 0.750 53 E HN 0.479 nan 8.360 nan 0.000 0.452 54 F N 0.680 120.768 119.950 0.230 0.000 2.134 54 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 54 F C 2.330 178.252 175.800 0.203 0.000 1.097 54 F CA 0.825 58.988 58.000 0.272 0.000 1.264 54 F CB -0.527 38.438 39.000 -0.058 0.000 1.001 54 F HN -0.139 nan 8.300 nan 0.000 0.479 55 V N -1.176 118.901 119.914 0.271 0.000 2.343 55 V HA -0.312 3.807 4.120 -0.000 0.000 0.247 55 V C 2.542 178.719 176.094 0.138 0.000 1.051 55 V CA 2.072 64.470 62.300 0.165 0.000 1.036 55 V CB -0.950 30.951 31.823 0.130 0.000 0.654 55 V HN 0.427 nan 8.190 nan 0.000 0.451 56 S N -0.756 114.997 115.700 0.089 0.000 2.370 56 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 56 S C 1.909 176.479 174.600 -0.050 0.000 1.033 56 S CA 1.780 59.963 58.200 -0.028 0.000 1.011 56 S CB -0.449 62.664 63.200 -0.144 0.000 0.852 56 S HN 0.525 nan 8.310 nan 0.000 0.457 57 F N 1.623 121.553 119.950 -0.033 0.000 2.146 57 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 57 F C 2.645 178.547 175.800 0.170 0.000 1.096 57 F CA 0.979 58.929 58.000 -0.084 0.000 1.275 57 F CB -0.530 38.218 39.000 -0.419 0.000 1.008 57 F HN 0.309 nan 8.300 nan 0.000 0.480 58 A N 0.085 123.186 122.820 0.469 0.000 1.902 58 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 58 A C 2.244 179.994 177.584 0.276 0.000 1.181 58 A CA 1.298 53.567 52.037 0.386 0.000 0.623 58 A CB -0.473 18.643 19.000 0.192 0.000 0.818 58 A HN 0.179 nan 8.150 nan 0.000 0.443 59 R N -0.404 120.208 120.500 0.186 0.000 2.148 59 R HA -0.019 4.320 4.340 -0.000 0.000 0.227 59 R C 1.569 177.950 176.300 0.134 0.000 1.103 59 R CA 1.195 57.371 56.100 0.127 0.000 0.983 59 R CB -0.355 29.985 30.300 0.068 0.000 0.874 59 R HN 0.543 nan 8.270 nan 0.000 0.451 60 R N -0.667 119.931 120.500 0.163 0.000 2.334 60 R HA 0.042 4.381 4.340 -0.000 0.000 0.216 60 R C 1.354 177.829 176.300 0.291 0.000 0.905 60 R CA -0.192 55.983 56.100 0.125 0.000 1.064 60 R CB -0.083 30.228 30.300 0.018 0.000 1.046 60 R HN 0.128 nan 8.270 nan 0.000 0.508 61 Y N 2.354 122.800 120.300 0.243 0.000 2.139 61 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 61 Y C 1.596 177.612 175.900 0.193 0.000 1.179 61 Y CA 1.862 60.120 58.100 0.264 0.000 1.161 61 Y CB 0.102 38.709 38.460 0.244 0.000 0.970 61 Y HN 0.084 nan 8.280 nan 0.000 0.511 62 E N -0.543 119.735 120.200 0.130 0.000 2.110 62 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 62 E C 1.768 178.337 176.600 -0.053 0.000 0.988 62 E CA 1.231 57.638 56.400 0.011 0.000 0.804 62 E CB -0.126 29.612 29.700 0.065 0.000 0.745 62 E HN 0.538 nan 8.360 nan 0.000 0.458 63 D N 0.125 120.482 120.400 -0.072 0.000 2.097 63 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 63 D C 1.741 177.895 176.300 -0.243 0.000 0.984 63 D CA 0.883 54.783 54.000 -0.167 0.000 0.826 63 D CB -0.306 40.318 40.800 -0.293 0.000 0.973 63 D HN 0.128 nan 8.370 nan 0.000 0.460 64 F N 1.332 121.170 119.950 -0.186 0.000 2.134 64 F HA -0.164 4.362 4.527 -0.000 0.000 0.299 64 F C 2.675 178.343 175.800 -0.219 0.000 1.097 64 F CA 0.855 58.729 58.000 -0.209 0.000 1.264 64 F CB -0.066 38.821 39.000 -0.189 0.000 1.001 64 F HN -0.128 nan 8.300 nan 0.000 0.479 65 Q N 0.023 119.755 119.800 -0.113 0.000 2.124 65 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 65 Q C 2.223 178.174 176.000 -0.082 0.000 0.977 65 Q CA 1.228 56.932 55.803 -0.165 0.000 0.850 65 Q CB -0.521 28.036 28.738 -0.302 0.000 0.901 65 Q HN 0.256 nan 8.270 nan 0.000 0.429 66 R N 0.810 121.264 120.500 -0.076 0.000 2.193 66 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 66 R C 1.586 177.853 176.300 -0.056 0.000 1.110 66 R CA 0.916 56.986 56.100 -0.050 0.000 0.988 66 R CB -0.285 29.992 30.300 -0.039 0.000 0.871 66 R HN 0.227 nan 8.270 nan 0.000 0.458 67 L N -0.681 120.491 121.223 -0.084 0.000 2.628 67 L HA 0.351 4.690 4.340 -0.000 0.000 0.229 67 L C 0.783 177.571 176.870 -0.137 0.000 1.137 67 L CA 0.226 54.986 54.840 -0.133 0.000 0.909 67 L CB 0.153 42.092 42.059 -0.200 0.000 1.137 67 L HN 0.454 nan 8.230 nan 0.000 0.470 68 G N 1.020 109.790 108.800 -0.050 0.000 2.225 68 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.264 68 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.264 68 G C -0.201 174.738 174.900 0.064 0.000 1.060 68 G CA 0.070 45.184 45.100 0.023 0.000 0.833 68 G HN 0.135 nan 8.290 nan 0.000 0.498 69 V N 0.543 120.479 119.914 0.036 0.000 2.444 69 V HA 0.451 4.571 4.120 -0.000 0.000 0.294 69 V C -0.174 175.937 176.094 0.028 0.000 1.022 69 V CA -1.159 61.191 62.300 0.083 0.000 0.850 69 V CB 1.836 33.726 31.823 0.111 0.000 0.992 69 V HN 0.304 nan 8.190 nan 0.000 0.426 70 D N 3.577 123.978 120.400 0.002 0.000 2.253 70 D HA 0.607 5.247 4.640 -0.000 0.000 0.249 70 D C -0.512 175.666 176.300 -0.204 0.000 1.049 70 D CA -0.113 53.856 54.000 -0.051 0.000 0.929 70 D CB 2.141 42.938 40.800 -0.006 0.000 1.176 70 D HN 0.313 nan 8.370 nan 0.000 0.437 71 L N 1.887 122.999 121.223 -0.185 0.000 2.330 71 L HA 0.660 4.999 4.340 -0.000 0.000 0.271 71 L C -0.122 176.587 176.870 -0.267 0.000 1.013 71 L CA -0.896 53.696 54.840 -0.415 0.000 0.816 71 L CB 2.235 43.777 42.059 -0.861 0.000 1.287 71 L HN 0.250 nan 8.230 nan 0.000 0.435 72 I N 0.419 120.785 120.570 -0.341 0.000 2.715 72 I HA 0.492 4.661 4.170 -0.000 0.000 0.288 72 I C -0.436 175.366 176.117 -0.525 0.000 1.371 72 I CA -0.152 61.001 61.300 -0.246 0.000 1.056 72 I CB 1.821 39.721 38.000 -0.167 0.000 1.339 72 I HN 0.641 nan 8.210 nan 0.000 0.425 73 G N 5.850 114.332 108.800 -0.529 0.000 2.522 73 G HA2 0.676 4.636 3.960 -0.000 0.000 0.304 73 G HA3 0.676 4.636 3.960 -0.000 0.000 0.304 73 G C -1.624 173.092 174.900 -0.308 0.000 1.210 73 G CA -0.500 44.117 45.100 -0.805 0.000 0.960 73 G HN 0.583 nan 8.290 nan 0.000 0.497 74 L N 0.321 121.450 121.223 -0.156 0.000 2.526 74 L HA 0.705 5.045 4.340 -0.000 0.000 0.263 74 L C -0.298 176.568 176.870 -0.006 0.000 0.943 74 L CA -0.445 54.383 54.840 -0.020 0.000 0.859 74 L CB 1.745 43.791 42.059 -0.020 0.000 1.313 74 L HN 1.024 nan 8.230 nan 0.000 0.406 75 S N 2.220 117.924 115.700 0.007 0.000 2.588 75 S HA 0.535 5.005 4.470 -0.000 0.000 0.269 75 S C 0.373 174.996 174.600 0.038 0.000 1.157 75 S CA -0.143 57.987 58.200 -0.116 0.000 0.824 75 S CB 1.185 64.151 63.200 -0.388 0.000 1.126 75 S HN 1.511 nan 8.310 nan 0.000 0.464 76 V N -1.457 118.473 119.914 0.027 0.000 3.573 76 V HA 0.250 4.369 4.120 -0.000 0.000 0.270 76 V C 0.280 176.381 176.094 0.012 0.000 1.221 76 V CA 0.267 62.588 62.300 0.036 0.000 1.163 76 V CB -1.362 30.483 31.823 0.036 0.000 0.847 76 V HN 0.746 nan 8.190 nan 0.000 0.468 77 D N 2.029 122.424 120.400 -0.008 0.000 2.377 77 D HA 0.282 4.922 4.640 -0.000 0.000 0.245 77 D C 0.652 176.786 176.300 -0.277 0.000 1.196 77 D CA 0.751 54.689 54.000 -0.104 0.000 0.962 77 D CB 1.644 42.382 40.800 -0.103 0.000 1.127 77 D HN 0.566 nan 8.370 nan 0.000 0.471 78 S N -1.058 114.502 115.700 -0.234 0.000 2.645 78 S HA 0.122 4.592 4.470 -0.000 0.000 0.266 78 S C 1.463 175.785 174.600 -0.463 0.000 1.258 78 S CA -0.562 57.495 58.200 -0.238 0.000 0.990 78 S CB 1.219 64.421 63.200 0.004 0.000 0.967 78 S HN 0.335 nan 8.310 nan 0.000 0.556 79 V N -1.262 118.396 119.914 -0.426 0.000 2.759 79 V HA -0.024 4.096 4.120 -0.000 0.000 0.256 79 V C 1.777 177.701 176.094 -0.282 0.000 1.080 79 V CA 1.329 63.417 62.300 -0.354 0.000 1.101 79 V CB -1.657 29.931 31.823 -0.392 0.000 0.698 79 V HN 0.806 nan 8.190 nan 0.000 0.477 80 F N 1.411 121.356 119.950 -0.007 0.000 2.186 80 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 80 F C 2.747 178.602 175.800 0.091 0.000 1.090 80 F CA 1.611 59.638 58.000 0.045 0.000 1.307 80 F CB -0.508 38.510 39.000 0.031 0.000 1.019 80 F HN 0.099 nan 8.300 nan 0.000 0.489 81 S N -1.220 114.609 115.700 0.214 0.000 2.371 81 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 81 S C 1.734 176.505 174.600 0.286 0.000 1.029 81 S CA 0.824 59.184 58.200 0.267 0.000 0.978 81 S CB -0.443 62.867 63.200 0.183 0.000 0.833 81 S HN 0.337 nan 8.310 nan 0.000 0.466 82 H N 1.609 120.774 119.070 0.158 0.000 2.319 82 H HA -0.032 4.523 4.556 -0.000 0.000 0.297 82 H C 2.062 177.447 175.328 0.095 0.000 1.097 82 H CA 1.260 57.388 56.048 0.133 0.000 1.285 82 H CB -0.699 29.104 29.762 0.067 0.000 1.368 82 H HN 0.368 nan 8.280 nan 0.000 0.495 83 I N 0.332 121.040 120.570 0.231 0.000 2.252 83 I HA -0.212 3.957 4.170 -0.000 0.000 0.245 83 I C 2.308 178.535 176.117 0.183 0.000 1.102 83 I CA 0.946 62.343 61.300 0.160 0.000 1.385 83 I CB -0.106 37.984 38.000 0.151 0.000 1.064 83 I HN 0.071 nan 8.210 nan 0.000 0.414 84 K N 0.006 120.569 120.400 0.270 0.000 2.057 84 K HA -0.225 4.094 4.320 -0.000 0.000 0.207 84 K C 1.812 178.644 176.600 0.387 0.000 1.049 84 K CA 1.345 57.848 56.287 0.360 0.000 0.931 84 K CB -0.694 32.096 32.500 0.483 0.000 0.714 84 K HN 0.405 nan 8.250 nan 0.000 0.440 85 W N 2.667 123.905 121.300 -0.104 0.000 2.358 85 W HA -0.107 4.553 4.660 0.000 0.000 0.303 85 W C 1.759 178.173 176.519 -0.175 0.000 1.208 85 W CA 1.227 58.215 57.345 -0.595 0.000 1.274 85 W CB -0.244 28.622 29.460 -0.989 0.000 1.138 85 W HN -0.001 nan 8.180 nan 0.000 0.515 86 K N -0.043 120.269 120.400 -0.145 0.000 2.097 86 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 86 K C 1.926 178.480 176.600 -0.077 0.000 1.049 86 K CA 1.815 57.953 56.287 -0.248 0.000 0.933 86 K CB -0.251 32.143 32.500 -0.176 0.000 0.717 86 K HN 0.233 nan 8.250 nan 0.000 0.442 87 E N -0.582 119.652 120.200 0.057 0.000 2.106 87 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 87 E C 1.657 178.329 176.600 0.119 0.000 0.984 87 E CA 0.894 57.342 56.400 0.079 0.000 0.806 87 E CB -0.083 29.694 29.700 0.128 0.000 0.750 87 E HN 0.409 nan 8.360 nan 0.000 0.458 88 W N 1.386 122.744 121.300 0.097 0.000 2.381 88 W HA -0.124 4.536 4.660 0.000 0.000 0.301 88 W C 1.775 178.385 176.519 0.152 0.000 1.205 88 W CA 1.190 58.681 57.345 0.242 0.000 1.285 88 W CB -0.029 29.675 29.460 0.407 0.000 1.133 88 W HN -0.069 nan 8.180 nan 0.000 0.521 89 I N 0.296 121.067 120.570 0.334 0.000 2.252 89 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 89 I C 2.383 178.454 176.117 -0.076 0.000 1.102 89 I CA 1.882 63.272 61.300 0.149 0.000 1.385 89 I CB -0.656 37.297 38.000 -0.080 0.000 1.064 89 I HN 0.059 nan 8.210 nan 0.000 0.414 90 E N 1.045 121.182 120.200 -0.105 0.000 2.150 90 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 90 E C 2.345 178.830 176.600 -0.193 0.000 0.985 90 E CA 0.905 57.229 56.400 -0.127 0.000 0.814 90 E CB 0.102 29.739 29.700 -0.104 0.000 0.752 90 E HN 0.291 nan 8.360 nan 0.000 0.466 91 R N -0.912 119.409 120.500 -0.298 0.000 2.100 91 R HA -0.054 4.285 4.340 -0.000 0.000 0.220 91 R C 1.741 177.634 176.300 -0.679 0.000 1.091 91 R CA 1.160 56.973 56.100 -0.480 0.000 0.986 91 R CB 0.070 30.017 30.300 -0.590 0.000 0.888 91 R HN 0.299 nan 8.270 nan 0.000 0.444 92 H N -0.882 117.835 119.070 -0.589 0.000 2.595 92 H HA 0.138 4.694 4.556 -0.000 0.000 0.265 92 H C 1.280 176.399 175.328 -0.348 0.000 0.953 92 H CA 0.476 56.146 56.048 -0.629 0.000 1.197 92 H CB 0.964 29.921 29.762 -1.342 0.000 1.438 92 H HN 0.191 nan 8.280 nan 0.000 0.531 93 I N -1.192 119.280 120.570 -0.163 0.000 4.139 93 I HA 0.175 4.345 4.170 -0.000 0.000 0.320 93 I C 1.676 177.768 176.117 -0.041 0.000 1.290 93 I CA 0.944 62.232 61.300 -0.019 0.000 1.253 93 I CB -0.071 37.971 38.000 0.069 0.000 1.122 93 I HN 0.279 nan 8.210 nan 0.000 0.421 94 G N 1.752 110.497 108.800 -0.091 0.000 2.159 94 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.256 94 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.256 94 G C 0.276 175.144 174.900 -0.053 0.000 0.977 94 G CA 0.271 45.325 45.100 -0.078 0.000 0.652 94 G HN 0.180 nan 8.290 nan 0.000 0.531 95 V N 1.068 120.956 119.914 -0.043 0.000 2.398 95 V HA 0.580 4.700 4.120 -0.000 0.000 0.286 95 V C 0.706 176.763 176.094 -0.062 0.000 1.026 95 V CA -0.790 61.491 62.300 -0.031 0.000 0.868 95 V CB 1.624 33.450 31.823 0.004 0.000 0.982 95 V HN 0.452 nan 8.190 nan 0.000 0.443 96 R N 5.056 125.514 120.500 -0.070 0.000 2.254 96 R HA 0.443 4.782 4.340 -0.000 0.000 0.318 96 R C -0.794 175.415 176.300 -0.152 0.000 1.031 96 R CA -0.739 55.298 56.100 -0.106 0.000 0.905 96 R CB 0.724 30.971 30.300 -0.089 0.000 1.050 96 R HN 0.535 nan 8.270 nan 0.000 0.456 97 I N 8.385 128.817 120.570 -0.230 0.000 2.379 97 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 97 I C -1.328 174.531 176.117 -0.430 0.000 1.063 97 I CA -2.655 58.403 61.300 -0.404 0.000 1.351 97 I CB 1.008 38.708 38.000 -0.499 0.000 1.410 97 I HN 0.654 nan 8.210 nan 0.000 0.505 98 P HA 0.026 nan 4.420 nan 0.000 0.239 98 P C 0.205 177.399 177.300 -0.176 0.000 1.188 98 P CA 0.399 63.289 63.100 -0.349 0.000 0.794 98 P CB 0.245 31.595 31.700 -0.584 0.000 0.937 99 F N 1.417 121.261 119.950 -0.177 0.000 2.370 99 F HA 0.696 5.222 4.527 -0.000 0.000 0.324 99 F C -2.380 173.217 175.800 -0.338 0.000 1.116 99 F CA -3.574 54.360 58.000 -0.110 0.000 1.123 99 F CB -0.821 38.137 39.000 -0.070 0.000 1.238 99 F HN -0.257 nan 8.300 nan 0.000 0.536 100 P HA 0.344 nan 4.420 nan 0.000 0.276 100 P C -0.857 176.287 177.300 -0.260 0.000 1.244 100 P CA -0.125 62.532 63.100 -0.738 0.000 0.801 100 P CB 1.865 33.244 31.700 -0.535 0.000 1.006 101 I N 1.975 122.388 120.570 -0.261 0.000 2.447 101 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 101 I C 0.618 176.664 176.117 -0.120 0.000 1.023 101 I CA -1.094 60.080 61.300 -0.209 0.000 1.083 101 I CB 1.739 39.485 38.000 -0.424 0.000 1.245 101 I HN 0.173 nan 8.210 nan 0.000 0.434 102 I N 4.856 125.391 120.570 -0.058 0.000 2.634 102 I HA 0.232 4.401 4.170 -0.000 0.000 0.284 102 I C 0.696 176.942 176.117 0.214 0.000 1.124 102 I CA 0.082 61.404 61.300 0.036 0.000 1.417 102 I CB 1.012 39.014 38.000 0.004 0.000 1.396 102 I HN 0.641 nan 8.210 nan 0.000 0.571 103 A N 4.459 127.386 122.820 0.179 0.000 2.273 103 A HA 0.335 4.655 4.320 -0.000 0.000 0.320 103 A C -0.408 177.205 177.584 0.048 0.000 1.358 103 A CA -0.368 51.751 52.037 0.136 0.000 0.910 103 A CB 0.279 19.260 19.000 -0.032 0.000 1.159 103 A HN 0.696 nan 8.150 nan 0.000 0.526 104 D N 3.420 123.851 120.400 0.052 0.000 3.088 104 D HA 0.346 4.985 4.640 -0.000 0.000 0.310 104 D C -2.638 173.668 176.300 0.009 0.000 1.351 104 D CA -1.793 52.222 54.000 0.026 0.000 0.921 104 D CB 0.413 41.234 40.800 0.035 0.000 1.045 104 D HN 0.216 nan 8.370 nan 0.000 0.504 105 P HA 0.137 nan 4.420 nan 0.000 0.269 105 P C 0.076 177.371 177.300 -0.008 0.000 1.209 105 P CA 0.203 63.298 63.100 -0.009 0.000 0.776 105 P CB 0.885 32.580 31.700 -0.009 0.000 0.876 106 Q N 1.995 121.787 119.800 -0.014 0.000 2.340 106 Q HA -0.161 4.178 4.340 -0.000 0.000 0.174 106 Q C 1.115 177.108 176.000 -0.012 0.000 0.585 106 Q CA 1.825 57.620 55.803 -0.015 0.000 1.358 106 Q CB -2.317 26.415 28.738 -0.009 0.000 1.286 106 Q HN 0.835 nan 8.270 nan 0.000 0.940 107 G N -1.061 107.736 108.800 -0.006 0.000 2.203 107 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.263 107 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.263 107 G C 0.686 175.591 174.900 0.008 0.000 1.012 107 G CA 1.253 46.356 45.100 0.005 0.000 0.749 107 G HN 0.438 nan 8.290 nan 0.000 0.512 108 T N -0.121 114.435 114.554 0.003 0.000 2.652 108 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 108 T C 2.576 177.276 174.700 -0.001 0.000 1.039 108 T CA 1.813 63.912 62.100 -0.001 0.000 1.153 108 T CB -0.213 68.653 68.868 -0.004 0.000 0.863 108 T HN 0.308 nan 8.240 nan 0.000 0.428 109 V N 1.626 121.543 119.914 0.005 0.000 2.407 109 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 109 V C 2.856 178.959 176.094 0.014 0.000 1.055 109 V CA 1.574 63.876 62.300 0.002 0.000 1.049 109 V CB -1.207 30.628 31.823 0.020 0.000 0.662 109 V HN 0.542 nan 8.190 nan 0.000 0.455 110 A N 0.150 122.993 122.820 0.038 0.000 1.933 110 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 110 A C 2.366 179.996 177.584 0.076 0.000 1.175 110 A CA 1.884 53.965 52.037 0.074 0.000 0.628 110 A CB -0.456 18.588 19.000 0.074 0.000 0.814 110 A HN 0.532 nan 8.150 nan 0.000 0.444 111 R N -1.027 119.498 120.500 0.042 0.000 2.081 111 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 111 R C 2.372 178.686 176.300 0.024 0.000 1.131 111 R CA 1.191 57.311 56.100 0.033 0.000 0.960 111 R CB -0.276 30.031 30.300 0.012 0.000 0.856 111 R HN 0.311 nan 8.270 nan 0.000 0.436 112 R N 0.684 121.181 120.500 -0.005 0.000 2.120 112 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 112 R C 1.757 178.033 176.300 -0.039 0.000 1.123 112 R CA 1.080 57.154 56.100 -0.043 0.000 0.975 112 R CB -0.102 30.141 30.300 -0.096 0.000 0.866 112 R HN 0.295 nan 8.270 nan 0.000 0.446 113 L N -0.623 120.605 121.223 0.007 0.000 2.667 113 L HA 0.258 4.598 4.340 -0.000 0.000 0.232 113 L C 0.764 177.848 176.870 0.356 0.000 1.138 113 L CA 0.111 55.012 54.840 0.103 0.000 0.921 113 L CB 0.279 42.298 42.059 -0.066 0.000 1.180 113 L HN 0.200 nan 8.230 nan 0.000 0.487 114 G N 1.303 110.238 108.800 0.224 0.000 2.350 114 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.298 114 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.298 114 G C 0.513 175.625 174.900 0.353 0.000 1.037 114 G CA 0.277 45.506 45.100 0.215 0.000 1.074 114 G HN 0.391 nan 8.290 nan 0.000 0.511 115 L N -1.223 120.206 121.223 0.344 0.000 2.585 115 L HA 0.322 4.662 4.340 -0.000 0.000 0.226 115 L C 1.358 178.395 176.870 0.277 0.000 1.113 115 L CA 0.098 55.155 54.840 0.362 0.000 0.876 115 L CB 0.195 42.440 42.059 0.310 0.000 1.072 115 L HN 0.280 nan 8.230 nan 0.000 0.468 116 L N 0.486 121.866 121.223 0.263 0.000 2.315 116 L HA 0.274 4.614 4.340 -0.000 0.000 0.278 116 L C 0.384 177.411 176.870 0.262 0.000 1.088 116 L CA -0.200 54.760 54.840 0.200 0.000 0.899 116 L CB -0.012 42.110 42.059 0.105 0.000 1.277 116 L HN 0.205 nan 8.230 nan 0.000 0.431 117 H N 0.729 119.815 119.070 0.025 0.000 2.469 117 H HA 0.294 4.850 4.556 -0.000 0.000 0.289 117 H C 1.103 176.435 175.328 0.006 0.000 1.595 117 H CA -0.342 55.704 56.048 -0.003 0.000 1.536 117 H CB 1.115 30.870 29.762 -0.011 0.000 1.726 117 H HN 0.608 nan 8.280 nan 0.000 0.794 118 A N 0.448 123.352 122.820 0.140 0.000 1.855 118 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 118 A C 1.993 179.622 177.584 0.075 0.000 1.191 118 A CA 1.694 53.773 52.037 0.071 0.000 0.613 118 A CB -0.841 18.185 19.000 0.043 0.000 0.829 118 A HN 0.825 nan 8.150 nan 0.000 0.442 119 E N -0.563 119.691 120.200 0.090 0.000 2.245 119 E HA -0.218 4.132 4.350 -0.000 0.000 0.217 119 E C 0.533 177.176 176.600 0.071 0.000 1.069 119 E CA 1.456 57.900 56.400 0.074 0.000 0.877 119 E CB -0.084 29.662 29.700 0.077 0.000 0.757 119 E HN 0.448 nan 8.360 nan 0.000 0.464 120 S N -3.045 112.704 115.700 0.081 0.000 2.566 120 S HA 0.517 4.987 4.470 -0.000 0.000 0.273 120 S C -0.307 174.326 174.600 0.055 0.000 1.157 120 S CA -0.158 58.086 58.200 0.073 0.000 0.938 120 S CB 1.849 65.117 63.200 0.113 0.000 1.087 120 S HN 0.130 nan 8.310 nan 0.000 0.474 121 A N 3.165 125.997 122.820 0.020 0.000 2.220 121 A HA 0.224 4.544 4.320 -0.000 0.000 0.211 121 A C 1.812 179.371 177.584 -0.041 0.000 1.176 121 A CA 1.204 53.243 52.037 0.003 0.000 0.834 121 A CB -0.513 18.484 19.000 -0.005 0.000 0.868 121 A HN 0.784 nan 8.150 nan 0.000 0.488 122 T N -1.147 113.350 114.554 -0.094 0.000 2.983 122 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 122 T C 0.561 175.025 174.700 -0.393 0.000 1.037 122 T CA 0.359 62.300 62.100 -0.264 0.000 1.142 122 T CB -0.163 68.487 68.868 -0.364 0.000 0.876 122 T HN 0.507 nan 8.240 nan 0.000 0.455 123 H N 1.543 120.620 119.070 0.012 0.000 2.573 123 H HA 0.424 4.980 4.556 -0.000 0.000 0.351 123 H C 0.202 175.545 175.328 0.026 0.000 1.163 123 H CA -0.327 55.724 56.048 0.005 0.000 1.205 123 H CB 1.462 31.221 29.762 -0.005 0.000 1.605 123 H HN 0.343 nan 8.280 nan 0.000 0.525 124 T N -1.076 113.572 114.554 0.157 0.000 2.882 124 T HA 0.409 4.759 4.350 -0.000 0.000 0.287 124 T C 0.985 175.755 174.700 0.118 0.000 1.014 124 T CA -0.773 61.402 62.100 0.125 0.000 1.049 124 T CB 0.742 69.683 68.868 0.121 0.000 1.001 124 T HN 0.404 nan 8.240 nan 0.000 0.525 125 V N 0.204 120.171 119.914 0.088 0.000 3.653 125 V HA 0.517 4.637 4.120 -0.000 0.000 0.282 125 V C 0.466 176.661 176.094 0.168 0.000 0.993 125 V CA -1.367 60.977 62.300 0.074 0.000 0.986 125 V CB -0.019 31.747 31.823 -0.094 0.000 1.249 125 V HN 0.886 nan 8.190 nan 0.000 0.423 126 R N 1.129 121.751 120.500 0.204 0.000 3.235 126 R HA 0.458 4.797 4.340 -0.000 0.000 0.232 126 R C 0.406 176.847 176.300 0.234 0.000 1.475 126 R CA 0.225 56.479 56.100 0.257 0.000 1.405 126 R CB 0.195 30.653 30.300 0.264 0.000 1.266 126 R HN 0.994 nan 8.270 nan 0.000 0.650 127 G N 0.523 109.461 108.800 0.229 0.000 2.507 127 G HA2 0.425 4.385 3.960 -0.000 0.000 0.271 127 G HA3 0.425 4.385 3.960 -0.000 0.000 0.271 127 G C -0.597 174.350 174.900 0.078 0.000 1.189 127 G CA -0.276 44.875 45.100 0.086 0.000 0.859 127 G HN 0.208 nan 8.290 nan 0.000 0.542 128 V N 0.798 120.608 119.914 -0.172 0.000 2.623 128 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 128 V C -1.325 174.623 176.094 -0.243 0.000 1.054 128 V CA -0.614 61.655 62.300 -0.051 0.000 0.882 128 V CB 1.617 33.403 31.823 -0.062 0.000 1.002 128 V HN 0.607 nan 8.190 nan 0.000 0.424 129 F N 4.821 124.756 119.950 -0.024 0.000 2.445 129 F HA 0.584 5.110 4.527 -0.000 0.000 0.348 129 F C -0.080 175.654 175.800 -0.110 0.000 1.125 129 F CA -0.722 57.260 58.000 -0.030 0.000 0.983 129 F CB 1.638 40.684 39.000 0.077 0.000 1.198 129 F HN 0.213 nan 8.300 nan 0.000 0.436 130 I N 5.123 125.715 120.570 0.037 0.000 2.312 130 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 130 I C -0.217 175.839 176.117 -0.101 0.000 1.031 130 I CA -0.587 60.715 61.300 0.005 0.000 1.293 130 I CB 0.800 38.858 38.000 0.097 0.000 1.403 130 I HN 0.144 nan 8.210 nan 0.000 0.484 131 V N 6.113 125.803 119.914 -0.373 0.000 2.487 131 V HA 0.260 4.380 4.120 -0.000 0.000 0.298 131 V C -0.106 175.588 176.094 -0.667 0.000 1.028 131 V CA -0.911 61.014 62.300 -0.624 0.000 0.860 131 V CB 2.038 33.067 31.823 -1.323 0.000 0.991 131 V HN 0.792 nan 8.190 nan 0.000 0.427 132 D N 4.077 123.961 120.400 -0.860 0.000 2.411 132 D HA 0.381 5.021 4.640 -0.000 0.000 0.251 132 D C 1.198 176.978 176.300 -0.868 0.000 1.201 132 D CA -0.028 53.030 54.000 -1.572 0.000 0.996 132 D CB 1.204 40.993 40.800 -1.685 0.000 1.101 132 D HN 0.537 nan 8.370 nan 0.000 0.504 133 A N -0.215 122.081 122.820 -0.875 0.000 2.259 133 A HA -0.123 4.197 4.320 -0.000 0.000 0.212 133 A C 1.791 179.283 177.584 -0.154 0.000 1.178 133 A CA 0.826 52.701 52.037 -0.270 0.000 0.734 133 A CB -0.631 18.322 19.000 -0.079 0.000 0.774 133 A HN 0.530 nan 8.150 nan 0.000 0.481 134 R N -1.818 118.549 120.500 -0.221 0.000 2.362 134 R HA 0.263 4.603 4.340 -0.000 0.000 0.227 134 R C 1.181 177.440 176.300 -0.067 0.000 0.905 134 R CA 0.517 56.550 56.100 -0.112 0.000 1.067 134 R CB 0.229 30.458 30.300 -0.119 0.000 1.078 134 R HN 0.599 nan 8.270 nan 0.000 0.516 135 G N 0.953 109.700 108.800 -0.088 0.000 2.136 135 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 135 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 135 G C 0.002 174.896 174.900 -0.011 0.000 0.989 135 G CA -0.020 45.089 45.100 0.015 0.000 0.682 135 G HN 0.127 nan 8.290 nan 0.000 0.522 136 V N 1.557 121.399 119.914 -0.121 0.000 2.439 136 V HA 0.465 4.585 4.120 -0.000 0.000 0.282 136 V C 1.159 177.190 176.094 -0.105 0.000 1.039 136 V CA -0.733 61.517 62.300 -0.083 0.000 0.913 136 V CB 1.620 33.381 31.823 -0.102 0.000 0.983 136 V HN 0.311 nan 8.190 nan 0.000 0.460 137 I N 6.358 126.934 120.570 0.011 0.000 2.517 137 I HA 0.176 4.346 4.170 -0.000 0.000 0.285 137 I C 1.240 177.364 176.117 0.012 0.000 1.106 137 I CA -0.003 61.332 61.300 0.058 0.000 1.402 137 I CB 0.494 38.612 38.000 0.197 0.000 1.399 137 I HN 0.624 nan 8.210 nan 0.000 0.535 138 R N 3.413 123.908 120.500 -0.009 0.000 2.254 138 R HA 0.300 4.640 4.340 -0.000 0.000 0.193 138 R C -0.037 176.284 176.300 0.035 0.000 0.929 138 R CA 0.335 56.442 56.100 0.012 0.000 1.038 138 R CB 0.466 30.788 30.300 0.036 0.000 1.009 138 R HN 0.545 nan 8.270 nan 0.000 0.512 139 T N 0.596 115.164 114.554 0.023 0.000 2.886 139 T HA 0.510 4.860 4.350 -0.000 0.000 0.330 139 T C -1.215 173.424 174.700 -0.102 0.000 1.488 139 T CA -0.562 61.531 62.100 -0.011 0.000 1.054 139 T CB 2.355 71.229 68.868 0.010 0.000 1.348 139 T HN -0.121 nan 8.240 nan 0.000 0.489 140 M N 2.862 122.358 119.600 -0.174 0.000 2.267 140 M HA 0.570 5.050 4.480 -0.000 0.000 0.289 140 M C -1.554 174.532 176.300 -0.358 0.000 1.043 140 M CA -0.568 54.466 55.300 -0.443 0.000 0.928 140 M CB 2.075 34.378 32.600 -0.495 0.000 1.613 140 M HN 0.263 nan 8.290 nan 0.000 0.450 141 L N 3.037 123.987 121.223 -0.455 0.000 2.362 141 L HA 0.567 4.907 4.340 -0.000 0.000 0.275 141 L C -1.565 175.133 176.870 -0.287 0.000 0.998 141 L CA -0.719 54.017 54.840 -0.174 0.000 0.820 141 L CB 1.675 43.756 42.059 0.035 0.000 1.270 141 L HN 0.653 nan 8.230 nan 0.000 0.415 142 Y N 2.042 122.431 120.300 0.148 0.000 2.555 142 Y HA 0.414 4.964 4.550 -0.000 0.000 0.326 142 Y C -0.609 175.392 175.900 0.169 0.000 0.984 142 Y CA -0.587 57.594 58.100 0.135 0.000 1.298 142 Y CB 1.006 39.527 38.460 0.102 0.000 1.094 142 Y HN 0.343 nan 8.280 nan 0.000 0.500 143 Y N 4.871 125.243 120.300 0.121 0.000 2.376 143 Y HA 0.402 4.952 4.550 -0.000 0.000 0.325 143 Y C -2.010 173.938 175.900 0.081 0.000 1.199 143 Y CA -2.707 55.448 58.100 0.092 0.000 1.206 143 Y CB 1.011 39.519 38.460 0.080 0.000 1.229 143 Y HN 0.339 nan 8.280 nan 0.000 0.480 144 P HA 0.101 nan 4.420 nan 0.000 0.279 144 P C 0.305 177.689 177.300 0.140 0.000 1.276 144 P CA -0.341 62.828 63.100 0.114 0.000 0.801 144 P CB 0.999 32.740 31.700 0.068 0.000 1.127 145 M N 0.327 119.990 119.600 0.106 0.000 2.108 145 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 145 M C 1.687 178.049 176.300 0.104 0.000 1.066 145 M CA 2.016 57.379 55.300 0.105 0.000 1.107 145 M CB -1.633 31.013 32.600 0.077 0.000 1.356 145 M HN 0.481 nan 8.290 nan 0.000 0.406 146 E N 0.452 120.705 120.200 0.089 0.000 2.481 146 E HA 0.038 4.388 4.350 -0.000 0.000 0.195 146 E C 0.494 177.151 176.600 0.095 0.000 1.047 146 E CA 0.227 56.674 56.400 0.079 0.000 0.867 146 E CB -0.017 29.718 29.700 0.057 0.000 0.858 146 E HN 0.442 nan 8.360 nan 0.000 0.513 147 L N 1.582 122.884 121.223 0.131 0.000 2.342 147 L HA 0.499 4.839 4.340 -0.000 0.000 0.276 147 L C 0.021 177.029 176.870 0.230 0.000 0.997 147 L CA -0.744 54.194 54.840 0.163 0.000 0.838 147 L CB 1.629 43.779 42.059 0.152 0.000 1.224 147 L HN 0.039 nan 8.230 nan 0.000 0.416 148 G N 3.873 112.774 108.800 0.168 0.000 2.483 148 G HA2 0.309 4.269 3.960 -0.000 0.000 0.248 148 G HA3 0.309 4.269 3.960 -0.000 0.000 0.248 148 G C -0.018 174.940 174.900 0.097 0.000 1.248 148 G CA -0.421 44.757 45.100 0.129 0.000 0.838 148 G HN 0.658 nan 8.290 nan 0.000 0.566 149 R N -0.504 119.937 120.500 -0.099 0.000 2.738 149 R HA 0.309 4.649 4.340 -0.000 0.000 0.275 149 R C -0.333 175.841 176.300 -0.210 0.000 1.121 149 R CA -0.604 55.259 56.100 -0.394 0.000 1.207 149 R CB 0.445 30.349 30.300 -0.660 0.000 1.141 149 R HN 0.340 nan 8.270 nan 0.000 0.571 150 L N 1.798 122.897 121.223 -0.208 0.000 2.335 150 L HA 0.168 4.508 4.340 -0.000 0.000 0.268 150 L C 0.362 177.091 176.870 -0.235 0.000 1.037 150 L CA 0.011 54.769 54.840 -0.137 0.000 0.895 150 L CB 1.504 43.546 42.059 -0.029 0.000 1.266 150 L HN 0.517 nan 8.230 nan 0.000 0.439 151 V N 2.825 122.531 119.914 -0.346 0.000 2.568 151 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 151 V C 1.648 177.551 176.094 -0.317 0.000 1.072 151 V CA 1.755 63.772 62.300 -0.471 0.000 1.084 151 V CB -0.676 30.703 31.823 -0.741 0.000 0.676 151 V HN 0.733 nan 8.190 nan 0.000 0.469 152 D N 0.014 120.264 120.400 -0.250 0.000 2.178 152 D HA -0.174 4.466 4.640 -0.000 0.000 0.201 152 D C 2.199 178.390 176.300 -0.181 0.000 0.980 152 D CA 1.434 55.292 54.000 -0.236 0.000 0.842 152 D CB 0.018 40.744 40.800 -0.123 0.000 0.948 152 D HN 0.579 nan 8.370 nan 0.000 0.472 153 E N 1.004 121.136 120.200 -0.112 0.000 2.204 153 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 153 E C 2.048 178.614 176.600 -0.057 0.000 0.989 153 E CA 0.552 56.923 56.400 -0.048 0.000 0.824 153 E CB -0.347 29.350 29.700 -0.005 0.000 0.756 153 E HN 0.285 nan 8.360 nan 0.000 0.477 154 I N 0.120 120.638 120.570 -0.087 0.000 2.394 154 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 154 I C 2.171 178.258 176.117 -0.050 0.000 1.136 154 I CA 0.717 62.009 61.300 -0.014 0.000 1.425 154 I CB -0.172 37.865 38.000 0.061 0.000 1.079 154 I HN 0.174 nan 8.210 nan 0.000 0.425 155 L N 0.135 121.182 121.223 -0.294 0.000 2.027 155 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 155 L C 2.793 179.469 176.870 -0.322 0.000 1.074 155 L CA 1.186 55.632 54.840 -0.657 0.000 0.745 155 L CB -0.517 40.699 42.059 -1.405 0.000 0.898 155 L HN 0.181 nan 8.230 nan 0.000 0.433 156 R N 0.612 121.053 120.500 -0.098 0.000 2.091 156 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 156 R C 2.294 178.652 176.300 0.096 0.000 1.136 156 R CA 1.582 57.781 56.100 0.165 0.000 0.959 156 R CB -0.280 30.121 30.300 0.169 0.000 0.856 156 R HN 0.302 nan 8.270 nan 0.000 0.437 157 I N 0.114 120.702 120.570 0.031 0.000 2.163 157 I HA -0.295 3.874 4.170 -0.000 0.000 0.243 157 I C 2.315 178.423 176.117 -0.015 0.000 1.085 157 I CA 1.210 62.524 61.300 0.025 0.000 1.347 157 I CB -0.230 37.787 38.000 0.029 0.000 1.044 157 I HN 0.044 nan 8.210 nan 0.000 0.408 158 V N 0.849 120.723 119.914 -0.067 0.000 2.261 158 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 158 V C 2.525 178.462 176.094 -0.261 0.000 1.047 158 V CA 2.066 64.234 62.300 -0.220 0.000 1.015 158 V CB -0.659 31.009 31.823 -0.258 0.000 0.642 158 V HN 0.353 nan 8.190 nan 0.000 0.446 159 K N 1.019 121.347 120.400 -0.120 0.000 2.032 159 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 159 K C 2.077 178.634 176.600 -0.071 0.000 1.048 159 K CA 1.991 58.254 56.287 -0.040 0.000 0.927 159 K CB -0.886 31.729 32.500 0.190 0.000 0.712 159 K HN 0.394 nan 8.250 nan 0.000 0.441 160 A N 0.245 123.036 122.820 -0.048 0.000 1.902 160 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 160 A C 2.058 179.531 177.584 -0.184 0.000 1.181 160 A CA 1.541 53.456 52.037 -0.203 0.000 0.623 160 A CB -0.674 18.258 19.000 -0.113 0.000 0.818 160 A HN 0.281 nan 8.150 nan 0.000 0.443 161 L N 0.096 121.264 121.223 -0.091 0.000 1.970 161 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 161 L C 2.441 179.322 176.870 0.017 0.000 1.071 161 L CA 2.214 57.056 54.840 0.002 0.000 0.751 161 L CB -0.807 41.336 42.059 0.139 0.000 0.889 161 L HN 0.376 nan 8.230 nan 0.000 0.432 162 K N -0.799 119.549 120.400 -0.087 0.000 2.103 162 K HA -0.189 4.130 4.320 -0.000 0.000 0.207 162 K C 2.138 178.721 176.600 -0.030 0.000 1.048 162 K CA 1.196 57.463 56.287 -0.034 0.000 0.930 162 K CB -0.388 31.988 32.500 -0.207 0.000 0.716 162 K HN 0.272 nan 8.250 nan 0.000 0.444 163 L N 0.241 121.405 121.223 -0.098 0.000 2.017 163 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 163 L C 2.614 179.419 176.870 -0.109 0.000 1.073 163 L CA 1.500 56.270 54.840 -0.117 0.000 0.745 163 L CB -0.930 40.995 42.059 -0.223 0.000 0.894 163 L HN 0.376 nan 8.230 nan 0.000 0.432 164 G N -0.516 108.204 108.800 -0.133 0.000 2.440 164 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 164 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 164 G C 1.123 176.006 174.900 -0.029 0.000 1.154 164 G CA 0.915 45.955 45.100 -0.100 0.000 0.767 164 G HN 0.314 nan 8.290 nan 0.000 0.552 165 D N 0.594 121.003 120.400 0.015 0.000 2.144 165 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 165 D C 2.996 179.319 176.300 0.038 0.000 0.984 165 D CA 1.599 55.629 54.000 0.050 0.000 0.834 165 D CB -0.262 40.609 40.800 0.119 0.000 0.955 165 D HN 0.480 nan 8.370 nan 0.000 0.465 166 S N 0.106 115.823 115.700 0.028 0.000 2.362 166 S HA -0.051 4.419 4.470 -0.000 0.000 0.221 166 S C 1.782 176.392 174.600 0.016 0.000 1.032 166 S CA 0.380 58.595 58.200 0.026 0.000 0.973 166 S CB -0.269 62.944 63.200 0.023 0.000 0.849 166 S HN 0.060 nan 8.310 nan 0.000 0.465 167 L N 1.239 122.462 121.223 0.000 0.000 2.554 167 L HA 0.262 4.602 4.340 -0.000 0.000 0.226 167 L C 0.197 177.071 176.870 0.007 0.000 1.137 167 L CA 0.755 55.598 54.840 0.005 0.000 0.863 167 L CB -1.545 40.510 42.059 -0.006 0.000 0.985 167 L HN 0.371 nan 8.230 nan 0.000 0.451 168 K N 0.914 121.315 120.400 0.002 0.000 3.393 168 K HA -0.190 4.130 4.320 -0.000 0.000 0.272 168 K C -0.099 176.494 176.600 -0.011 0.000 1.004 168 K CA 0.525 56.814 56.287 0.004 0.000 0.764 168 K CB -1.533 30.979 32.500 0.020 0.000 1.373 168 K HN 0.334 nan 8.250 nan 0.000 0.458 169 R N -0.822 119.657 120.500 -0.034 0.000 2.808 169 R HA 0.697 5.037 4.340 -0.000 0.000 0.272 169 R C -0.276 175.981 176.300 -0.073 0.000 0.995 169 R CA -0.440 55.629 56.100 -0.051 0.000 0.917 169 R CB 2.097 32.362 30.300 -0.059 0.000 1.217 169 R HN 0.272 nan 8.270 nan 0.000 0.471 170 A N 1.174 123.954 122.820 -0.067 0.000 2.293 170 A HA 0.585 4.904 4.320 -0.000 0.000 0.302 170 A C -0.364 177.147 177.584 -0.123 0.000 1.119 170 A CA -0.534 51.457 52.037 -0.077 0.000 0.823 170 A CB 0.941 19.909 19.000 -0.054 0.000 1.097 170 A HN 0.317 nan 8.150 nan 0.000 0.491 171 V N 4.131 123.958 119.914 -0.146 0.000 2.347 171 V HA 0.371 4.491 4.120 -0.000 0.000 0.280 171 V C -1.781 174.266 176.094 -0.079 0.000 1.021 171 V CA -1.146 61.027 62.300 -0.212 0.000 0.847 171 V CB 0.964 32.613 31.823 -0.290 0.000 0.990 171 V HN 0.941 nan 8.190 nan 0.000 0.444 172 P HA 0.287 nan 4.420 nan 0.000 0.273 172 P C -0.214 177.136 177.300 0.084 0.000 1.250 172 P CA -0.250 62.867 63.100 0.028 0.000 0.793 172 P CB 0.873 32.602 31.700 0.048 0.000 1.011 173 A N 1.264 124.113 122.820 0.048 0.000 2.531 173 A HA 0.092 4.412 4.320 -0.000 0.000 0.236 173 A C 0.808 178.439 177.584 0.079 0.000 1.062 173 A CA 0.455 52.525 52.037 0.055 0.000 0.760 173 A CB -0.784 18.230 19.000 0.024 0.000 0.995 173 A HN 0.742 nan 8.150 nan 0.000 0.501 174 D N -1.055 119.393 120.400 0.081 0.000 3.059 174 D HA -0.189 4.451 4.640 -0.000 0.000 0.213 174 D C -0.131 176.214 176.300 0.074 0.000 1.144 174 D CA 1.584 55.619 54.000 0.058 0.000 0.975 174 D CB -1.912 38.896 40.800 0.013 0.000 1.125 174 D HN 0.787 nan 8.370 nan 0.000 0.412 175 W N 3.120 124.402 121.300 -0.031 0.000 2.293 175 W HA 0.113 4.772 4.660 -0.000 0.000 0.342 175 W C -1.377 175.124 176.519 -0.031 0.000 1.274 175 W CA -0.409 56.915 57.345 -0.034 0.000 1.290 175 W CB 0.463 29.906 29.460 -0.029 0.000 1.176 175 W HN -0.113 nan 8.180 nan 0.000 0.570 176 P HA 0.007 nan 4.420 nan 0.000 0.256 176 P C -0.461 176.418 177.300 -0.701 0.000 1.384 176 P CA 0.594 62.675 63.100 -1.699 0.000 0.879 176 P CB 0.258 30.736 31.700 -2.036 0.000 1.403 177 N N 0.937 119.415 118.700 -0.369 0.000 2.635 177 N HA 0.056 4.796 4.740 -0.000 0.000 0.307 177 N C 0.024 175.460 175.510 -0.124 0.000 1.433 177 N CA -0.141 52.779 53.050 -0.216 0.000 0.973 177 N CB -0.172 38.216 38.487 -0.165 0.000 1.304 177 N HN 0.230 nan 8.380 nan 0.000 0.507 178 N N 1.077 119.717 118.700 -0.100 0.000 2.513 178 N HA -0.016 4.724 4.740 -0.000 0.000 0.268 178 N C 0.495 175.965 175.510 -0.068 0.000 1.180 178 N CA 0.177 53.199 53.050 -0.045 0.000 0.948 178 N CB 1.231 39.718 38.487 0.001 0.000 1.083 178 N HN 0.085 nan 8.380 nan 0.000 0.455 179 E N 2.956 123.125 120.200 -0.052 0.000 2.268 179 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 179 E C 1.246 177.801 176.600 -0.074 0.000 0.995 179 E CA 1.122 57.490 56.400 -0.054 0.000 0.836 179 E CB 0.153 29.833 29.700 -0.035 0.000 0.763 179 E HN 0.659 nan 8.360 nan 0.000 0.491 180 I N 0.054 120.567 120.570 -0.095 0.000 2.927 180 I HA 0.047 4.217 4.170 -0.000 0.000 0.268 180 I C 1.811 177.745 176.117 -0.304 0.000 1.153 180 I CA 0.630 61.835 61.300 -0.158 0.000 1.459 180 I CB 0.161 38.094 38.000 -0.113 0.000 1.149 180 I HN 0.091 nan 8.210 nan 0.000 0.443 181 I N -2.399 117.965 120.570 -0.343 0.000 3.994 181 I HA 0.547 4.717 4.170 -0.000 0.000 0.323 181 I C 1.119 177.109 176.117 -0.211 0.000 1.501 181 I CA -0.108 60.884 61.300 -0.513 0.000 1.112 181 I CB 0.151 37.431 38.000 -1.201 0.000 1.254 181 I HN 0.206 nan 8.210 nan 0.000 0.495 182 G N 3.884 112.607 108.800 -0.128 0.000 2.672 182 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.332 182 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.332 182 G C 0.664 175.511 174.900 -0.088 0.000 1.213 182 G CA 1.095 46.139 45.100 -0.093 0.000 0.980 182 G HN 0.774 nan 8.290 nan 0.000 0.548 183 E N 1.665 121.834 120.200 -0.052 0.000 2.465 183 E HA 0.418 4.768 4.350 -0.000 0.000 0.191 183 E C 1.304 178.134 176.600 0.383 0.000 1.053 183 E CA 0.159 56.552 56.400 -0.011 0.000 0.869 183 E CB -0.008 29.647 29.700 -0.076 0.000 0.977 183 E HN 0.798 nan 8.360 nan 0.000 0.483 184 G N 1.429 110.381 108.800 0.252 0.000 2.554 184 G HA2 0.323 4.283 3.960 -0.000 0.000 0.238 184 G HA3 0.323 4.283 3.960 -0.000 0.000 0.238 184 G C -0.464 174.620 174.900 0.307 0.000 1.259 184 G CA -0.385 44.907 45.100 0.320 0.000 0.843 184 G HN 0.118 nan 8.290 nan 0.000 0.582 185 L N 0.871 122.268 121.223 0.289 0.000 2.346 185 L HA 0.445 4.784 4.340 -0.000 0.000 0.274 185 L C 0.088 177.063 176.870 0.174 0.000 1.007 185 L CA -0.835 54.069 54.840 0.106 0.000 0.818 185 L CB 2.126 44.183 42.059 -0.002 0.000 1.284 185 L HN 0.348 nan 8.230 nan 0.000 0.424 186 I N 2.514 123.134 120.570 0.084 0.000 2.474 186 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 186 I C -0.134 175.993 176.117 0.017 0.000 1.048 186 I CA -0.602 60.763 61.300 0.109 0.000 1.383 186 I CB 1.597 39.618 38.000 0.037 0.000 1.412 186 I HN 0.204 nan 8.210 nan 0.000 0.531 187 V N 8.086 127.985 119.914 -0.025 0.000 2.432 187 V HA 0.165 4.285 4.120 -0.000 0.000 0.271 187 V C -2.043 174.020 176.094 -0.051 0.000 1.046 187 V CA -1.663 60.549 62.300 -0.146 0.000 0.945 187 V CB 0.549 32.092 31.823 -0.467 0.000 0.992 187 V HN 0.614 nan 8.190 nan 0.000 0.471 188 P HA 0.036 nan 4.420 nan 0.000 0.258 188 P C -2.213 175.126 177.300 0.066 0.000 1.172 188 P CA -0.397 62.716 63.100 0.021 0.000 0.762 188 P CB -0.207 31.507 31.700 0.023 0.000 0.764 189 P HA 0.148 nan 4.420 nan 0.000 0.269 189 P C -2.535 174.910 177.300 0.243 0.000 1.215 189 P CA -1.251 61.973 63.100 0.207 0.000 0.780 189 P CB -0.411 31.425 31.700 0.226 0.000 0.898 190 P HA 0.090 nan 4.420 nan 0.000 0.269 190 P C 0.771 178.238 177.300 0.278 0.000 1.209 190 P CA 0.179 63.446 63.100 0.277 0.000 0.776 190 P CB 0.107 31.988 31.700 0.300 0.000 0.876 191 T N -3.276 111.369 114.554 0.152 0.000 3.084 191 T HA 0.238 4.588 4.350 -0.000 0.000 0.270 191 T C 0.305 175.036 174.700 0.053 0.000 1.008 191 T CA -0.020 62.152 62.100 0.121 0.000 0.900 191 T CB -0.561 68.358 68.868 0.085 0.000 1.084 191 T HN 0.539 nan 8.240 nan 0.000 0.538 192 T N -2.147 112.411 114.554 0.007 0.000 2.900 192 T HA 0.514 4.864 4.350 -0.000 0.000 0.303 192 T C 0.601 175.220 174.700 -0.134 0.000 1.142 192 T CA -0.669 61.403 62.100 -0.047 0.000 1.007 192 T CB 2.447 71.301 68.868 -0.024 0.000 1.156 192 T HN -0.023 nan 8.240 nan 0.000 0.490 193 E N 0.509 120.618 120.200 -0.152 0.000 2.070 193 E HA -0.212 4.137 4.350 -0.000 0.000 0.197 193 E C 1.141 177.639 176.600 -0.170 0.000 1.004 193 E CA 1.943 58.215 56.400 -0.213 0.000 0.805 193 E CB 0.001 29.612 29.700 -0.148 0.000 0.744 193 E HN 0.683 nan 8.360 nan 0.000 0.451 194 D N 0.155 120.497 120.400 -0.098 0.000 2.087 194 D HA -0.188 4.452 4.640 -0.000 0.000 0.192 194 D C 2.041 178.309 176.300 -0.054 0.000 0.993 194 D CA 1.118 55.079 54.000 -0.065 0.000 0.828 194 D CB -0.412 40.367 40.800 -0.036 0.000 0.968 194 D HN 0.278 nan 8.370 nan 0.000 0.448 195 Q N 0.457 120.236 119.800 -0.035 0.000 2.062 195 Q HA -0.215 4.125 4.340 -0.000 0.000 0.209 195 Q C 2.244 178.249 176.000 0.009 0.000 0.996 195 Q CA 1.909 57.716 55.803 0.007 0.000 0.859 195 Q CB -0.261 28.498 28.738 0.036 0.000 0.920 195 Q HN 0.257 nan 8.270 nan 0.000 0.415 196 A N 0.939 123.709 122.820 -0.083 0.000 1.917 196 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 196 A C 2.024 179.567 177.584 -0.069 0.000 1.182 196 A CA 1.804 53.757 52.037 -0.139 0.000 0.633 196 A CB -0.543 17.987 19.000 -0.784 0.000 0.819 196 A HN 0.264 nan 8.150 nan 0.000 0.448 197 R N -0.831 119.605 120.500 -0.106 0.000 2.073 197 R HA 0.016 4.356 4.340 -0.000 0.000 0.229 197 R C 2.387 178.689 176.300 0.003 0.000 1.120 197 R CA 1.158 57.228 56.100 -0.049 0.000 0.967 197 R CB -0.362 29.899 30.300 -0.064 0.000 0.862 197 R HN 0.450 nan 8.270 nan 0.000 0.436 198 A N 0.956 123.780 122.820 0.007 0.000 1.940 198 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 198 A C 2.106 179.721 177.584 0.052 0.000 1.176 198 A CA 1.679 53.730 52.037 0.024 0.000 0.631 198 A CB -0.481 18.534 19.000 0.024 0.000 0.814 198 A HN 0.257 nan 8.150 nan 0.000 0.446 199 R N -0.941 119.615 120.500 0.093 0.000 2.081 199 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 199 R C 1.996 178.370 176.300 0.124 0.000 1.131 199 R CA 1.993 58.181 56.100 0.147 0.000 0.960 199 R CB -0.424 30.008 30.300 0.220 0.000 0.856 199 R HN 0.415 nan 8.270 nan 0.000 0.436 200 M N -0.022 119.648 119.600 0.116 0.000 2.156 200 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 200 M C 1.968 178.295 176.300 0.045 0.000 1.067 200 M CA 1.502 56.858 55.300 0.094 0.000 1.131 200 M CB -0.862 31.804 32.600 0.110 0.000 1.368 200 M HN 0.113 nan 8.290 nan 0.000 0.416 201 E N 0.587 120.805 120.200 0.031 0.000 2.110 201 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 201 E C 2.102 178.698 176.600 -0.005 0.000 0.988 201 E CA 1.820 58.225 56.400 0.009 0.000 0.804 201 E CB 0.035 29.738 29.700 0.004 0.000 0.745 201 E HN 0.545 nan 8.360 nan 0.000 0.458 202 S N -1.030 114.666 115.700 -0.007 0.000 2.395 202 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 202 S C 1.827 176.389 174.600 -0.064 0.000 1.027 202 S CA 0.718 58.894 58.200 -0.041 0.000 0.965 202 S CB -0.424 62.743 63.200 -0.054 0.000 0.812 202 S HN 0.401 nan 8.310 nan 0.000 0.482 203 G N 2.292 111.067 108.800 -0.041 0.000 2.361 203 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.294 203 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.294 203 G C 0.570 175.394 174.900 -0.126 0.000 1.004 203 G CA 0.769 45.835 45.100 -0.057 0.000 0.870 203 G HN 0.920 nan 8.290 nan 0.000 0.510 204 Q N -1.760 117.907 119.800 -0.221 0.000 2.451 204 Q HA 0.322 4.662 4.340 -0.000 0.000 0.206 204 Q C 0.516 176.194 176.000 -0.537 0.000 0.947 204 Q CA 0.377 55.936 55.803 -0.406 0.000 0.937 204 Q CB 0.192 28.591 28.738 -0.565 0.000 1.025 204 Q HN 0.647 nan 8.270 nan 0.000 0.511 205 Y N -0.218 120.008 120.300 -0.122 0.000 2.605 205 Y HA 0.512 5.062 4.550 -0.000 0.000 0.343 205 Y C -0.274 175.441 175.900 -0.308 0.000 1.036 205 Y CA -1.668 56.307 58.100 -0.209 0.000 1.065 205 Y CB 1.424 39.784 38.460 -0.166 0.000 1.288 205 Y HN -0.225 nan 8.280 nan 0.000 0.481 206 R N 0.786 121.064 120.500 -0.371 0.000 2.390 206 R HA 0.584 4.924 4.340 -0.000 0.000 0.291 206 R C -1.489 174.467 176.300 -0.573 0.000 1.070 206 R CA -0.027 55.698 56.100 -0.624 0.000 1.014 206 R CB 0.321 29.919 30.300 -1.170 0.000 1.007 206 R HN 0.591 nan 8.270 nan 0.000 0.466 207 c N 2.967 121.388 118.600 -0.298 0.000 2.985 207 c HA 0.290 4.860 4.570 -0.000 0.000 0.314 207 c C 0.795 174.788 174.090 -0.161 0.000 1.215 207 c CA -0.876 55.364 56.329 -0.149 0.000 1.414 207 c CB 1.709 44.179 42.510 -0.066 0.000 1.842 207 c HN 0.709 nan 8.230 nan 0.000 0.477 208 L N 1.300 122.357 121.223 -0.278 0.000 2.416 208 L HA 0.258 4.598 4.340 -0.000 0.000 0.216 208 L C 0.604 177.281 176.870 -0.322 0.000 1.098 208 L CA 1.853 56.490 54.840 -0.339 0.000 0.840 208 L CB -0.751 40.958 42.059 -0.583 0.000 0.981 208 L HN 0.822 nan 8.230 nan 0.000 0.462 209 D N -2.737 117.419 120.400 -0.406 0.000 2.738 209 D HA 0.032 4.672 4.640 -0.000 0.000 0.308 209 D C 0.532 176.632 176.300 -0.333 0.000 1.311 209 D CA -0.460 53.289 54.000 -0.418 0.000 0.799 209 D CB 0.168 40.509 40.800 -0.766 0.000 1.332 209 D HN -0.007 nan 8.370 nan 0.000 0.441 210 W N 0.964 122.210 121.300 -0.091 0.000 2.421 210 W HA 0.004 4.663 4.660 -0.000 0.000 0.270 210 W C 0.977 177.562 176.519 0.110 0.000 1.233 210 W CA 0.457 57.828 57.345 0.043 0.000 1.226 210 W CB -0.734 28.802 29.460 0.126 0.000 1.121 210 W HN 0.502 nan 8.180 nan 0.000 0.579 211 W N -1.491 119.559 121.300 -0.417 0.000 3.239 211 W HA 0.389 5.049 4.660 -0.000 0.000 0.348 211 W C -0.601 175.880 176.519 -0.062 0.000 1.183 211 W CA -1.053 56.090 57.345 -0.337 0.000 1.819 211 W CB -1.485 27.445 29.460 -0.884 0.000 1.091 211 W HN -0.146 nan 8.180 nan 0.000 0.629 212 F N 2.549 122.171 119.950 -0.545 0.000 2.809 212 F HA 0.456 4.983 4.527 -0.000 0.000 0.369 212 F C -0.991 174.747 175.800 -0.104 0.000 1.225 212 F CA -0.343 57.428 58.000 -0.381 0.000 1.201 212 F CB 0.209 38.700 39.000 -0.847 0.000 1.527 212 F HN -0.307 nan 8.300 nan 0.000 0.565 213 c N 2.693 121.487 118.600 0.324 0.000 2.634 213 c HA 0.741 5.311 4.570 -0.000 0.000 0.313 213 c C -0.846 173.394 174.090 0.250 0.000 1.198 213 c CA -0.692 55.747 56.329 0.183 0.000 1.605 213 c CB 0.800 43.308 42.510 -0.003 0.000 2.196 213 c HN 0.958 nan 8.230 nan 0.000 0.486 214 W N 2.134 123.417 121.300 -0.028 0.000 2.959 214 W HA 0.770 5.430 4.660 -0.000 0.000 0.358 214 W C -1.609 174.931 176.519 0.035 0.000 1.228 214 W CA -0.532 56.797 57.345 -0.027 0.000 1.183 214 W CB 0.549 30.050 29.460 0.068 0.000 1.467 214 W HN 0.671 nan 8.180 nan 0.000 0.578 215 D N -0.924 119.544 120.400 0.112 0.000 2.921 215 D HA 0.466 5.106 4.640 -0.000 0.000 0.329 215 D C -0.822 175.654 176.300 0.294 0.000 1.293 215 D CA -0.285 53.750 54.000 0.057 0.000 0.964 215 D CB 1.010 41.873 40.800 0.105 0.000 1.435 215 D HN 0.529 nan 8.370 nan 0.000 0.548 216 T N -2.453 112.218 114.554 0.195 0.000 3.466 216 T HA 0.421 4.771 4.350 -0.000 0.000 0.297 216 T C -1.810 172.976 174.700 0.144 0.000 1.640 216 T CA -0.889 61.334 62.100 0.205 0.000 1.631 216 T CB 0.708 69.687 68.868 0.186 0.000 0.928 216 T HN 0.293 nan 8.240 nan 0.000 0.688 217 P HA 0.237 nan 4.420 nan 0.000 0.227 217 P C 0.631 177.984 177.300 0.089 0.000 1.161 217 P CA 0.004 63.161 63.100 0.095 0.000 0.788 217 P CB 0.021 31.770 31.700 0.082 0.000 0.822 218 A N 1.319 124.212 122.820 0.121 0.000 2.440 218 A HA 0.392 4.712 4.320 -0.000 0.000 0.251 218 A C 0.908 178.559 177.584 0.112 0.000 1.089 218 A CA -0.151 51.963 52.037 0.128 0.000 0.779 218 A CB -0.093 19.047 19.000 0.232 0.000 1.022 218 A HN 0.354 nan 8.150 nan 0.000 0.492 219 S N 2.606 118.353 115.700 0.078 0.000 2.587 219 S HA 0.130 4.600 4.470 -0.000 0.000 0.260 219 S C 1.120 175.746 174.600 0.043 0.000 1.353 219 S CA 0.063 58.294 58.200 0.051 0.000 0.995 219 S CB 0.450 63.669 63.200 0.033 0.000 0.912 219 S HN 0.719 nan 8.310 nan 0.000 0.568 220 R N 0.280 120.791 120.500 0.019 0.000 2.092 220 R HA -0.069 4.270 4.340 -0.000 0.000 0.231 220 R C 1.497 177.784 176.300 -0.021 0.000 1.119 220 R CA 1.642 57.740 56.100 -0.003 0.000 0.970 220 R CB -0.444 29.849 30.300 -0.011 0.000 0.864 220 R HN 0.700 nan 8.270 nan 0.000 0.440 221 D N 0.542 120.933 120.400 -0.016 0.000 2.117 221 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 221 D C 1.426 177.703 176.300 -0.038 0.000 0.987 221 D CA 1.137 55.118 54.000 -0.032 0.000 0.829 221 D CB -0.260 40.527 40.800 -0.022 0.000 0.961 221 D HN 0.147 nan 8.370 nan 0.000 0.460 222 D N 0.179 120.579 120.400 -0.000 0.000 2.117 222 D HA -0.092 4.547 4.640 -0.000 0.000 0.197 222 D C 2.296 178.620 176.300 0.040 0.000 0.987 222 D CA 0.511 54.530 54.000 0.031 0.000 0.829 222 D CB 0.035 40.886 40.800 0.084 0.000 0.961 222 D HN 0.055 nan 8.370 nan 0.000 0.460 223 V N 1.192 121.126 119.914 0.032 0.000 2.307 223 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 223 V C 2.272 178.241 176.094 -0.208 0.000 1.045 223 V CA 1.598 63.848 62.300 -0.085 0.000 1.024 223 V CB -0.441 31.337 31.823 -0.075 0.000 0.651 223 V HN 0.146 nan 8.190 nan 0.000 0.449 224 E N -0.393 119.712 120.200 -0.157 0.000 2.153 224 E HA -0.236 4.113 4.350 -0.000 0.000 0.194 224 E C 2.269 178.716 176.600 -0.254 0.000 0.988 224 E CA 1.149 57.439 56.400 -0.184 0.000 0.811 224 E CB -0.052 29.572 29.700 -0.127 0.000 0.746 224 E HN 0.655 nan 8.360 nan 0.000 0.466 225 E N 0.338 120.374 120.200 -0.273 0.000 2.047 225 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 225 E C 2.058 178.142 176.600 -0.860 0.000 0.987 225 E CA 0.888 57.021 56.400 -0.444 0.000 0.799 225 E CB -0.041 29.465 29.700 -0.323 0.000 0.752 225 E HN 0.230 nan 8.360 nan 0.000 0.449 226 A N 1.322 123.769 122.820 -0.622 0.000 1.883 226 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 226 A C 2.153 179.454 177.584 -0.472 0.000 1.186 226 A CA 1.686 53.388 52.037 -0.558 0.000 0.624 226 A CB -0.563 18.317 19.000 -0.201 0.000 0.822 226 A HN 0.170 nan 8.150 nan 0.000 0.444 227 R N -1.230 119.032 120.500 -0.398 0.000 2.152 227 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 227 R C 2.461 178.622 176.300 -0.231 0.000 1.117 227 R CA 1.314 57.242 56.100 -0.286 0.000 0.981 227 R CB -0.244 29.899 30.300 -0.262 0.000 0.870 227 R HN 0.592 nan 8.270 nan 0.000 0.451 228 R N 0.053 120.368 120.500 -0.308 0.000 2.081 228 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 228 R C 1.707 177.961 176.300 -0.077 0.000 1.131 228 R CA 1.579 57.555 56.100 -0.207 0.000 0.960 228 R CB -0.203 29.952 30.300 -0.242 0.000 0.856 228 R HN 0.350 nan 8.270 nan 0.000 0.436 229 Y N 0.436 120.668 120.300 -0.113 0.000 2.145 229 Y HA -0.243 4.306 4.550 -0.000 0.000 0.286 229 Y C 2.308 178.146 175.900 -0.103 0.000 1.145 229 Y CA 0.642 58.668 58.100 -0.123 0.000 1.148 229 Y CB -0.195 38.181 38.460 -0.139 0.000 0.981 229 Y HN 0.054 nan 8.280 nan 0.000 0.507 230 L N -0.125 121.132 121.223 0.057 0.000 2.093 230 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 230 L C 2.631 179.488 176.870 -0.022 0.000 1.085 230 L CA 1.165 56.005 54.840 0.000 0.000 0.755 230 L CB -0.515 41.521 42.059 -0.039 0.000 0.904 230 L HN 0.188 nan 8.230 nan 0.000 0.435 231 R N 0.424 120.900 120.500 -0.039 0.000 2.096 231 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 231 R C 2.505 178.791 176.300 -0.024 0.000 1.127 231 R CA 1.348 57.423 56.100 -0.040 0.000 0.968 231 R CB -0.076 30.190 30.300 -0.056 0.000 0.861 231 R HN 0.230 nan 8.270 nan 0.000 0.440 232 R N -0.079 120.414 120.500 -0.011 0.000 2.066 232 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 232 R C 2.066 178.357 176.300 -0.015 0.000 1.131 232 R CA 1.435 57.529 56.100 -0.010 0.000 0.955 232 R CB -0.310 29.990 30.300 -0.001 0.000 0.851 232 R HN 0.247 nan 8.270 nan 0.000 0.432 233 A N 0.644 123.455 122.820 -0.016 0.000 1.978 233 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 233 A C 2.249 179.824 177.584 -0.015 0.000 1.170 233 A CA 1.819 53.842 52.037 -0.023 0.000 0.636 233 A CB -0.642 18.344 19.000 -0.023 0.000 0.810 233 A HN 0.562 nan 8.150 nan 0.000 0.448 234 A N -0.877 121.935 122.820 -0.015 0.000 2.072 234 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 234 A C 1.032 178.609 177.584 -0.011 0.000 1.156 234 A CA 0.484 52.514 52.037 -0.013 0.000 0.701 234 A CB -0.188 18.801 19.000 -0.018 0.000 0.816 234 A HN 0.593 nan 8.150 nan 0.000 0.458 235 E N 0.971 121.164 120.200 -0.012 0.000 2.316 235 E HA 0.189 4.539 4.350 -0.000 0.000 0.275 235 E C -0.076 176.522 176.600 -0.003 0.000 1.029 235 E CA -0.398 55.997 56.400 -0.009 0.000 0.871 235 E CB 0.418 30.111 29.700 -0.012 0.000 1.022 235 E HN 0.302 nan 8.360 nan 0.000 0.418 236 K N 5.278 125.678 120.400 -0.000 0.000 2.368 236 K HA 0.173 4.493 4.320 -0.000 0.000 0.282 236 K C -2.252 174.352 176.600 0.007 0.000 1.035 236 K CA -1.500 54.791 56.287 0.006 0.000 0.973 236 K CB 0.495 33.000 32.500 0.008 0.000 0.957 236 K HN 0.282 nan 8.250 nan 0.000 0.474 237 P HA -0.026 nan 4.420 nan 0.000 0.262 237 P C -0.505 176.799 177.300 0.008 0.000 1.199 237 P CA 0.054 63.161 63.100 0.012 0.000 0.763 237 P CB 1.198 32.913 31.700 0.024 0.000 0.790 238 A N 4.406 127.226 122.820 0.000 0.000 1.970 238 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 238 A C 0.485 178.062 177.584 -0.012 0.000 1.170 238 A CA 1.221 53.255 52.037 -0.005 0.000 0.645 238 A CB -0.190 18.806 19.000 -0.007 0.000 0.816 238 A HN 0.523 nan 8.150 nan 0.000 0.447 239 K N 0.285 120.676 120.400 -0.015 0.000 2.613 239 K HA 0.537 4.857 4.320 -0.000 0.000 0.248 239 K C -1.399 175.179 176.600 -0.036 0.000 0.959 239 K CA -0.198 56.069 56.287 -0.034 0.000 0.855 239 K CB 2.005 34.484 32.500 -0.035 0.000 1.143 239 K HN 0.149 nan 8.250 nan 0.000 0.437 240 L N 5.024 126.208 121.223 -0.065 0.000 2.313 240 L HA 0.184 4.524 4.340 -0.000 0.000 0.282 240 L C 1.335 178.131 176.870 -0.124 0.000 1.092 240 L CA -0.335 54.473 54.840 -0.053 0.000 0.831 240 L CB 0.533 42.582 42.059 -0.016 0.000 1.159 240 L HN 0.647 nan 8.230 nan 0.000 0.442 241 L N 3.341 124.555 121.223 -0.016 0.000 2.187 241 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 241 L C 2.236 179.110 176.870 0.007 0.000 1.100 241 L CA 1.323 56.161 54.840 -0.003 0.000 0.765 241 L CB -0.541 41.550 42.059 0.053 0.000 0.904 241 L HN 0.744 nan 8.230 nan 0.000 0.437 242 Y N -0.131 120.200 120.300 0.050 0.000 2.421 242 Y HA -0.109 4.441 4.550 -0.000 0.000 0.292 242 Y C 1.982 177.908 175.900 0.044 0.000 1.136 242 Y CA 0.760 58.895 58.100 0.059 0.000 1.255 242 Y CB -0.624 37.878 38.460 0.070 0.000 0.991 242 Y HN 0.206 nan 8.280 nan 0.000 0.552 243 E N 0.853 120.595 120.200 -0.762 0.000 2.030 243 E HA -0.108 4.242 4.350 -0.000 0.000 0.189 243 E C 1.896 178.368 176.600 -0.213 0.000 0.974 243 E CA 0.957 57.026 56.400 -0.552 0.000 0.807 243 E CB -0.197 29.136 29.700 -0.612 0.000 0.771 243 E HN 0.591 nan 8.360 nan 0.000 0.451 244 E N 1.490 121.583 120.200 -0.178 0.000 2.273 244 E HA -0.120 4.229 4.350 -0.000 0.000 0.198 244 E C 0.878 177.442 176.600 -0.059 0.000 1.002 244 E CA 0.276 56.620 56.400 -0.094 0.000 0.828 244 E CB -0.198 29.457 29.700 -0.074 0.000 0.747 244 E HN 0.171 nan 8.360 nan 0.000 0.491 245 A N 0.000 122.793 122.820 -0.044 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 245 A CB 0.000 19.026 19.000 0.044 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486