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 3p1v_1_A DATA FIRST_RESID 20 DATA SEQUENCE QNFADYFQNK TLRVDYIFTG DATQQAIYLD ELSQLPTWAG RQHHLSELPL DATA SEQUENCE EGNGQIIVKD LASKQCIYQT SFSSLFQEWL STDEAKETAK GFENTFLLPY DATA SEQUENCE PKQPVEVEVT LYSPRKKTXA TYKHIVRPDD ILIHKRGVSH ITPHRYXLQS DATA SEQUENCE GNEKDCIDVA ILAEGYTEKE XDVFYQDAQR TCESLFSYEP FRSXKSKFNI DATA SEQUENCE VAVASPSTDS GVSVPRENQW KQTAVHSHFD TFYSDRYLTT SRVKSVHNAL DATA SEQUENCE AGIPYEHIII LANTDVYGGG GIYNSYTLTT AHHPXFKPVV VHEFGHSFGG DATA SEQUENCE LADEYFYDND VXTDTYPLDV EPWEQNISTR VNFASKWKDX LPSGAPIPTP DATA SEQUENCE IAEKKKYPVG VYEGGGYSAK GIYRPAYDCR XKTNEYPEFC PVCQRAIRRX DATA SEQUENCE IEFYVP 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.109 176.000 0.181 0.000 1.003 20 Q CA 0.000 55.900 55.803 0.162 0.000 1.022 20 Q CB 0.000 28.847 28.738 0.181 0.000 1.108 21 N N 2.262 121.050 118.700 0.145 0.000 2.514 21 N HA 0.237 4.978 4.740 0.000 0.000 0.277 21 N C 0.197 175.814 175.510 0.179 0.000 1.126 21 N CA 0.034 53.175 53.050 0.152 0.000 0.978 21 N CB 0.387 38.930 38.487 0.093 0.000 1.106 21 N HN 0.561 nan 8.380 nan 0.000 0.461 22 F N 1.899 121.903 119.950 0.089 0.000 2.095 22 F HA -0.087 4.440 4.527 0.000 0.000 0.298 22 F C 2.485 178.360 175.800 0.124 0.000 1.104 22 F CA 2.485 60.580 58.000 0.157 0.000 1.232 22 F CB -0.285 38.779 39.000 0.107 0.000 0.987 22 F HN 0.594 nan 8.300 nan 0.000 0.475 23 A N -0.357 122.542 122.820 0.133 0.000 2.178 23 A HA -0.149 4.171 4.320 0.000 0.000 0.218 23 A C 1.814 179.300 177.584 -0.164 0.000 1.157 23 A CA 1.609 53.649 52.037 0.006 0.000 0.689 23 A CB -0.898 18.154 19.000 0.086 0.000 0.787 23 A HN 0.471 nan 8.150 nan 0.000 0.465 24 D N -1.307 118.963 120.400 -0.216 0.000 2.117 24 D HA -0.137 4.503 4.640 0.000 0.000 0.197 24 D C 0.995 176.853 176.300 -0.738 0.000 0.987 24 D CA 1.603 55.347 54.000 -0.428 0.000 0.829 24 D CB -0.172 40.394 40.800 -0.391 0.000 0.961 24 D HN 0.679 nan 8.370 nan 0.000 0.460 25 Y N -2.155 117.793 120.300 -0.588 0.000 2.423 25 Y HA 0.232 4.783 4.550 0.000 0.000 0.257 25 Y C 0.030 175.376 175.900 -0.922 0.000 1.087 25 Y CA -0.385 57.218 58.100 -0.830 0.000 1.258 25 Y CB 0.661 38.397 38.460 -1.207 0.000 1.237 25 Y HN -0.234 nan 8.280 nan 0.000 0.517 26 F N 0.336 120.050 119.950 -0.393 0.000 2.561 26 F HA 0.518 5.045 4.527 0.000 0.000 0.321 26 F C -0.015 175.542 175.800 -0.405 0.000 1.065 26 F CA -1.741 55.915 58.000 -0.574 0.000 0.934 26 F CB 1.081 39.342 39.000 -1.231 0.000 1.215 26 F HN -0.286 nan 8.300 nan 0.000 0.471 27 Q N 0.068 119.917 119.800 0.082 0.000 2.221 27 Q HA 0.247 4.587 4.340 0.000 0.000 0.242 27 Q C -0.577 175.641 176.000 0.363 0.000 0.940 27 Q CA -0.764 55.155 55.803 0.193 0.000 0.896 27 Q CB 1.142 29.996 28.738 0.193 0.000 1.226 27 Q HN 0.496 nan 8.270 nan 0.000 0.463 28 N N 1.255 120.169 118.700 0.357 0.000 3.254 28 N HA 0.059 4.799 4.740 0.000 0.000 0.308 28 N C -1.339 174.323 175.510 0.254 0.000 1.281 28 N CA 0.289 53.560 53.050 0.368 0.000 1.212 28 N CB 0.130 38.760 38.487 0.238 0.000 1.478 28 N HN 0.251 nan 8.380 nan 0.000 0.548 29 K N -0.739 119.823 120.400 0.270 0.000 2.495 29 K HA 0.453 4.773 4.320 0.000 0.000 0.268 29 K C -1.017 175.756 176.600 0.289 0.000 1.008 29 K CA -0.875 55.518 56.287 0.177 0.000 0.882 29 K CB 1.715 34.172 32.500 -0.071 0.000 1.443 29 K HN -0.060 nan 8.250 nan 0.000 0.447 30 T N 1.601 116.317 114.554 0.271 0.000 2.797 30 T HA 0.311 4.662 4.350 0.000 0.000 0.279 30 T C -1.059 173.838 174.700 0.329 0.000 0.991 30 T CA -0.639 61.657 62.100 0.328 0.000 0.979 30 T CB 0.868 69.931 68.868 0.325 0.000 0.943 30 T HN 0.295 nan 8.240 nan 0.000 0.444 31 L N 4.320 125.677 121.223 0.223 0.000 2.270 31 L HA 0.469 4.809 4.340 0.000 0.000 0.286 31 L C 0.324 177.255 176.870 0.102 0.000 1.059 31 L CA -0.385 54.548 54.840 0.156 0.000 0.839 31 L CB 0.075 42.063 42.059 -0.119 0.000 1.221 31 L HN 0.526 nan 8.230 nan 0.000 0.431 32 R N 4.299 124.868 120.500 0.114 0.000 2.297 32 R HA 0.639 4.979 4.340 0.000 0.000 0.308 32 R C -1.566 174.730 176.300 -0.006 0.000 1.029 32 R CA -0.534 55.599 56.100 0.056 0.000 0.929 32 R CB 1.034 31.361 30.300 0.045 0.000 1.046 32 R HN 0.525 nan 8.270 nan 0.000 0.461 33 V N 4.554 124.437 119.914 -0.052 0.000 2.444 33 V HA 0.248 4.368 4.120 0.000 0.000 0.294 33 V C -0.869 175.002 176.094 -0.372 0.000 1.022 33 V CA -0.907 61.267 62.300 -0.211 0.000 0.850 33 V CB 1.742 33.435 31.823 -0.216 0.000 0.992 33 V HN 0.796 nan 8.190 nan 0.000 0.426 34 D N 4.025 124.182 120.400 -0.405 0.000 2.280 34 D HA 0.502 5.143 4.640 0.000 0.000 0.236 34 D C -0.738 175.303 176.300 -0.431 0.000 1.082 34 D CA 0.071 53.853 54.000 -0.364 0.000 0.834 34 D CB 1.579 42.236 40.800 -0.238 0.000 1.100 34 D HN 0.404 nan 8.370 nan 0.000 0.486 35 Y N 0.594 120.804 120.300 -0.149 0.000 2.602 35 Y HA 0.554 5.104 4.550 0.000 0.000 0.330 35 Y C 0.287 176.079 175.900 -0.180 0.000 1.114 35 Y CA -1.146 56.874 58.100 -0.134 0.000 1.182 35 Y CB 1.115 39.568 38.460 -0.011 0.000 1.305 35 Y HN 0.128 nan 8.280 nan 0.000 0.502 36 I N 2.048 122.692 120.570 0.124 0.000 2.389 36 I HA 0.263 4.433 4.170 0.000 0.000 0.288 36 I C -1.358 174.884 176.117 0.209 0.000 0.999 36 I CA -0.362 60.982 61.300 0.074 0.000 1.129 36 I CB 0.644 38.683 38.000 0.065 0.000 1.288 36 I HN 0.208 nan 8.210 nan 0.000 0.444 37 F N 4.330 124.167 119.950 -0.189 0.000 2.405 37 F HA 0.562 5.089 4.527 0.000 0.000 0.355 37 F C 0.812 176.189 175.800 -0.706 0.000 1.121 37 F CA -1.142 56.511 58.000 -0.579 0.000 1.112 37 F CB 1.373 39.858 39.000 -0.858 0.000 1.126 37 F HN 0.462 nan 8.300 nan 0.000 0.481 38 T N -0.011 114.398 114.554 -0.241 0.000 2.924 38 T HA 0.965 5.315 4.350 0.000 0.000 0.291 38 T C -0.076 174.848 174.700 0.373 0.000 1.045 38 T CA -0.265 61.896 62.100 0.102 0.000 1.015 38 T CB 2.325 71.347 68.868 0.256 0.000 1.103 38 T HN 1.049 nan 8.240 nan 0.000 0.496 39 G N 1.390 110.516 108.800 0.544 0.000 2.339 39 G HA2 0.430 4.391 3.960 0.000 0.000 0.275 39 G HA3 0.430 4.391 3.960 0.000 0.000 0.275 39 G C -1.995 173.280 174.900 0.625 0.000 1.323 39 G CA 0.126 45.548 45.100 0.536 0.000 0.927 39 G HN 1.268 nan 8.290 nan 0.000 0.486 40 D N -2.488 118.154 120.400 0.403 0.000 2.921 40 D HA 0.688 5.328 4.640 0.000 0.000 0.329 40 D C 1.265 177.569 176.300 0.007 0.000 1.293 40 D CA 0.529 54.662 54.000 0.221 0.000 0.964 40 D CB 0.691 41.607 40.800 0.193 0.000 1.435 40 D HN 1.359 nan 8.370 nan 0.000 0.548 41 A N -0.869 121.884 122.820 -0.112 0.000 2.070 41 A HA -0.009 4.311 4.320 0.000 0.000 0.220 41 A C 1.801 179.349 177.584 -0.061 0.000 1.159 41 A CA 2.636 54.591 52.037 -0.137 0.000 0.656 41 A CB -1.222 17.684 19.000 -0.156 0.000 0.800 41 A HN 0.697 nan 8.150 nan 0.000 0.453 42 T N -3.046 111.502 114.554 -0.011 0.000 3.034 42 T HA 0.277 4.627 4.350 0.000 0.000 0.248 42 T C 0.564 175.281 174.700 0.029 0.000 1.040 42 T CA 0.492 62.595 62.100 0.006 0.000 1.107 42 T CB -0.104 68.774 68.868 0.016 0.000 0.932 42 T HN 0.641 nan 8.240 nan 0.000 0.474 43 Q N 0.157 119.996 119.800 0.065 0.000 2.416 43 Q HA 0.778 5.118 4.340 0.000 0.000 0.281 43 Q C -1.922 174.165 176.000 0.145 0.000 1.067 43 Q CA -1.106 54.748 55.803 0.085 0.000 0.809 43 Q CB 1.753 30.544 28.738 0.089 0.000 1.418 43 Q HN 0.128 nan 8.270 nan 0.000 0.411 44 Q N 0.032 119.912 119.800 0.133 0.000 2.421 44 Q HA 0.934 5.274 4.340 0.000 0.000 0.280 44 Q C -1.707 174.342 176.000 0.081 0.000 1.085 44 Q CA -0.573 55.349 55.803 0.198 0.000 0.807 44 Q CB 2.743 31.631 28.738 0.249 0.000 1.405 44 Q HN 0.866 nan 8.270 nan 0.000 0.419 45 A N 1.299 124.143 122.820 0.040 0.000 2.594 45 A HA 0.844 5.164 4.320 0.000 0.000 0.295 45 A C -1.550 175.844 177.584 -0.317 0.000 1.071 45 A CA -0.533 51.415 52.037 -0.148 0.000 0.685 45 A CB 1.104 20.054 19.000 -0.083 0.000 1.285 45 A HN 0.623 nan 8.150 nan 0.000 0.405 46 I N 0.900 121.136 120.570 -0.557 0.000 2.530 46 I HA 0.615 4.786 4.170 0.000 0.000 0.297 46 I C -1.277 174.221 176.117 -1.033 0.000 1.011 46 I CA -0.537 60.427 61.300 -0.560 0.000 1.107 46 I CB 1.793 39.500 38.000 -0.489 0.000 1.285 46 I HN 0.652 nan 8.210 nan 0.000 0.436 47 Y N 4.526 124.592 120.300 -0.390 0.000 2.553 47 Y HA 0.511 5.061 4.550 0.000 0.000 0.347 47 Y C -0.527 175.169 175.900 -0.340 0.000 1.019 47 Y CA -1.031 56.809 58.100 -0.433 0.000 1.032 47 Y CB 1.742 40.120 38.460 -0.136 0.000 1.284 47 Y HN 0.330 nan 8.280 nan 0.000 0.466 48 L N 2.245 123.380 121.223 -0.148 0.000 2.349 48 L HA 0.271 4.611 4.340 0.000 0.000 0.275 48 L C 0.435 177.283 176.870 -0.037 0.000 1.115 48 L CA 0.507 55.297 54.840 -0.084 0.000 0.820 48 L CB 0.551 42.575 42.059 -0.059 0.000 1.135 48 L HN 0.847 nan 8.230 nan 0.000 0.445 49 D N 2.409 122.750 120.400 -0.099 0.000 2.805 49 D HA 0.109 4.749 4.640 0.000 0.000 0.271 49 D C -0.316 175.944 176.300 -0.068 0.000 1.166 49 D CA 0.589 54.545 54.000 -0.075 0.000 1.004 49 D CB 0.557 41.301 40.800 -0.094 0.000 1.136 49 D HN 0.672 nan 8.370 nan 0.000 0.444 50 E N -0.497 119.642 120.200 -0.103 0.000 2.375 50 E HA 0.347 4.697 4.350 0.000 0.000 0.280 50 E C -1.261 175.300 176.600 -0.065 0.000 0.972 50 E CA -0.544 55.828 56.400 -0.048 0.000 0.782 50 E CB 1.421 31.117 29.700 -0.007 0.000 1.229 50 E HN 0.055 nan 8.360 nan 0.000 0.439 51 L N 1.986 123.212 121.223 0.005 0.000 2.307 51 L HA 0.570 4.910 4.340 0.000 0.000 0.282 51 L C -0.147 176.773 176.870 0.083 0.000 1.051 51 L CA -0.489 54.370 54.840 0.033 0.000 0.804 51 L CB 1.712 43.814 42.059 0.072 0.000 1.197 51 L HN 0.388 nan 8.230 nan 0.000 0.431 52 S N 1.230 116.981 115.700 0.084 0.000 2.632 52 S HA 0.457 4.927 4.470 0.000 0.000 0.289 52 S C -1.181 173.519 174.600 0.166 0.000 1.115 52 S CA -0.675 57.595 58.200 0.117 0.000 0.889 52 S CB 2.505 65.723 63.200 0.030 0.000 1.116 52 S HN 0.583 nan 8.310 nan 0.000 0.486 53 Q N 1.626 121.524 119.800 0.164 0.000 2.353 53 Q HA 0.632 4.973 4.340 0.000 0.000 0.268 53 Q C -1.821 174.235 176.000 0.092 0.000 1.045 53 Q CA -0.623 55.270 55.803 0.149 0.000 0.811 53 Q CB 1.013 29.781 28.738 0.050 0.000 1.305 53 Q HN 0.637 nan 8.270 nan 0.000 0.447 54 L N 5.050 126.330 121.223 0.096 0.000 2.334 54 L HA 0.452 4.792 4.340 0.000 0.000 0.276 54 L C -1.670 175.232 176.870 0.054 0.000 1.014 54 L CA -2.138 52.753 54.840 0.086 0.000 0.815 54 L CB 1.783 43.908 42.059 0.110 0.000 1.268 54 L HN 0.584 nan 8.230 nan 0.000 0.428 55 P HA -0.054 nan 4.420 nan 0.000 0.226 55 P C 0.331 177.657 177.300 0.043 0.000 1.153 55 P CA 0.887 64.001 63.100 0.023 0.000 0.777 55 P CB 0.065 31.781 31.700 0.027 0.000 0.794 56 T N -5.478 109.119 114.554 0.071 0.000 2.883 56 T HA 0.348 4.698 4.350 0.000 0.000 0.296 56 T C -1.850 172.953 174.700 0.171 0.000 1.117 56 T CA -0.958 61.201 62.100 0.098 0.000 1.006 56 T CB 1.755 70.652 68.868 0.048 0.000 1.191 56 T HN 0.077 nan 8.240 nan 0.000 0.508 57 W N 2.031 123.318 121.300 -0.022 0.000 2.291 57 W HA 0.556 5.216 4.660 0.000 0.000 0.312 57 W C 0.125 176.577 176.519 -0.111 0.000 1.061 57 W CA -0.925 56.388 57.345 -0.054 0.000 1.296 57 W CB 1.375 30.844 29.460 0.015 0.000 1.223 57 W HN 1.008 nan 8.180 nan 0.000 0.421 58 A N 4.725 127.097 122.820 -0.747 0.000 2.238 58 A HA 0.281 4.602 4.320 0.000 0.000 0.210 58 A C 0.949 177.957 177.584 -0.960 0.000 1.179 58 A CA 0.702 52.333 52.037 -0.677 0.000 0.827 58 A CB -0.284 18.437 19.000 -0.464 0.000 0.856 58 A HN 0.621 nan 8.150 nan 0.000 0.488 59 G N -0.586 107.063 108.800 -1.918 0.000 2.531 59 G HA2 0.404 4.364 3.960 0.000 0.000 0.253 59 G HA3 0.404 4.364 3.960 0.000 0.000 0.253 59 G C 0.050 174.710 174.900 -0.401 0.000 1.439 59 G CA -0.896 43.471 45.100 -1.221 0.000 1.056 59 G HN 0.398 nan 8.290 nan 0.000 0.555 60 R N -0.415 120.221 120.500 0.226 0.000 2.638 60 R HA 0.047 4.387 4.340 0.000 0.000 0.268 60 R C 0.994 177.498 176.300 0.340 0.000 1.006 60 R CA 0.323 56.625 56.100 0.337 0.000 1.088 60 R CB 0.411 30.996 30.300 0.475 0.000 0.950 60 R HN 0.452 nan 8.270 nan 0.000 0.419 61 Q N 1.091 120.901 119.800 0.016 0.000 2.316 61 Q HA 0.116 4.457 4.340 0.000 0.000 0.235 61 Q C -0.124 175.619 176.000 -0.429 0.000 0.863 61 Q CA 0.671 56.321 55.803 -0.256 0.000 0.939 61 Q CB 0.903 29.335 28.738 -0.509 0.000 1.108 61 Q HN 0.551 nan 8.270 nan 0.000 0.522 62 H N -0.832 118.278 119.070 0.066 0.000 2.894 62 H HA 0.288 4.844 4.556 0.000 0.000 0.368 62 H C -0.286 174.958 175.328 -0.139 0.000 1.181 62 H CA -0.611 55.375 56.048 -0.102 0.000 1.146 62 H CB 0.864 30.417 29.762 -0.348 0.000 1.839 62 H HN 0.192 nan 8.280 nan 0.000 0.557 63 H N 0.093 119.224 119.070 0.101 0.000 2.820 63 H HA -0.152 4.405 4.556 0.000 0.000 0.295 63 H C 1.152 176.508 175.328 0.047 0.000 1.187 63 H CA 0.307 56.328 56.048 -0.044 0.000 1.144 63 H CB -1.409 28.051 29.762 -0.503 0.000 1.354 63 H HN 0.414 nan 8.280 nan 0.000 0.395 64 L N -1.010 120.372 121.223 0.266 0.000 2.046 64 L HA -0.129 4.211 4.340 0.000 0.000 0.208 64 L C 2.049 179.044 176.870 0.209 0.000 1.077 64 L CA 1.807 56.852 54.840 0.342 0.000 0.747 64 L CB -0.157 42.183 42.059 0.468 0.000 0.896 64 L HN 0.233 nan 8.230 nan 0.000 0.432 65 S N -0.408 115.401 115.700 0.182 0.000 2.596 65 S HA 0.144 4.614 4.470 0.000 0.000 0.248 65 S C -0.170 174.492 174.600 0.103 0.000 1.162 65 S CA -0.438 57.827 58.200 0.109 0.000 1.185 65 S CB -0.613 62.641 63.200 0.090 0.000 0.833 65 S HN 0.347 nan 8.310 nan 0.000 0.472 66 E N 0.219 120.513 120.200 0.155 0.000 2.446 66 E HA 0.550 4.900 4.350 0.000 0.000 0.276 66 E C -1.397 175.333 176.600 0.216 0.000 0.969 66 E CA -1.113 55.393 56.400 0.176 0.000 0.800 66 E CB 1.120 30.958 29.700 0.231 0.000 1.341 66 E HN 0.080 nan 8.360 nan 0.000 0.460 67 L N 1.121 122.359 121.223 0.025 0.000 2.346 67 L HA 0.391 4.731 4.340 0.000 0.000 0.274 67 L C -1.727 174.773 176.870 -0.617 0.000 1.007 67 L CA -1.876 52.850 54.840 -0.190 0.000 0.818 67 L CB 2.089 44.050 42.059 -0.163 0.000 1.284 67 L HN 0.534 nan 8.230 nan 0.000 0.424 68 P HA 0.099 nan 4.420 nan 0.000 0.226 68 P C -0.125 176.852 177.300 -0.539 0.000 1.161 68 P CA 0.788 63.170 63.100 -1.196 0.000 0.804 68 P CB 0.979 31.834 31.700 -1.409 0.000 0.829 69 L N -1.339 119.664 121.223 -0.365 0.000 2.465 69 L HA 0.292 4.632 4.340 0.000 0.000 0.257 69 L C 1.270 177.979 176.870 -0.269 0.000 0.988 69 L CA -0.761 53.930 54.840 -0.247 0.000 0.827 69 L CB 2.466 44.347 42.059 -0.296 0.000 1.397 69 L HN -0.333 nan 8.230 nan 0.000 0.410 70 E N 1.320 121.346 120.200 -0.289 0.000 2.072 70 E HA 0.055 4.405 4.350 0.000 0.000 0.191 70 E C 0.950 177.120 176.600 -0.717 0.000 0.985 70 E CA 0.856 56.996 56.400 -0.434 0.000 0.801 70 E CB 0.032 29.499 29.700 -0.388 0.000 0.750 70 E HN 0.823 nan 8.360 nan 0.000 0.452 71 G N 0.988 108.932 108.800 -1.428 0.000 2.752 71 G HA2 -0.287 3.673 3.960 0.000 0.000 0.234 71 G HA3 -0.287 3.673 3.960 0.000 0.000 0.234 71 G C 0.096 174.165 174.900 -1.385 0.000 1.367 71 G CA 0.016 44.100 45.100 -1.694 0.000 0.879 71 G HN 0.205 nan 8.290 nan 0.000 0.563 72 N N 1.051 119.375 118.700 -0.628 0.000 2.236 72 N HA 0.323 5.063 4.740 0.000 0.000 0.196 72 N C 0.767 176.149 175.510 -0.214 0.000 1.114 72 N CA 1.172 54.111 53.050 -0.184 0.000 0.859 72 N CB 0.934 39.491 38.487 0.117 0.000 0.982 72 N HN 1.166 nan 8.380 nan 0.000 0.493 73 G N -0.145 108.282 108.800 -0.622 0.000 2.733 73 G HA2 0.613 4.573 3.960 0.000 0.000 0.297 73 G HA3 0.613 4.573 3.960 0.000 0.000 0.297 73 G C -1.465 172.737 174.900 -1.164 0.000 1.422 73 G CA -0.398 44.065 45.100 -1.062 0.000 0.942 73 G HN -0.051 nan 8.290 nan 0.000 0.510 74 Q N -0.000 119.483 119.800 -0.528 0.000 2.421 74 Q HA 0.562 4.902 4.340 0.000 0.000 0.280 74 Q C -1.052 174.963 176.000 0.025 0.000 1.085 74 Q CA -0.812 54.888 55.803 -0.172 0.000 0.807 74 Q CB 3.303 32.020 28.738 -0.035 0.000 1.405 74 Q HN 0.487 nan 8.270 nan 0.000 0.419 75 I N 2.828 123.450 120.570 0.087 0.000 2.418 75 I HA 0.454 4.625 4.170 0.000 0.000 0.287 75 I C -0.784 175.384 176.117 0.085 0.000 1.008 75 I CA -0.628 60.730 61.300 0.097 0.000 1.104 75 I CB 1.297 39.371 38.000 0.123 0.000 1.264 75 I HN 0.449 nan 8.210 nan 0.000 0.438 76 I N 6.722 127.333 120.570 0.068 0.000 2.362 76 I HA 0.365 4.535 4.170 0.000 0.000 0.289 76 I C -0.388 175.770 176.117 0.069 0.000 0.994 76 I CA -0.870 60.461 61.300 0.051 0.000 1.158 76 I CB 2.048 40.060 38.000 0.020 0.000 1.315 76 I HN 0.178 nan 8.210 nan 0.000 0.451 77 V N 6.838 126.814 119.914 0.104 0.000 2.370 77 V HA 0.382 4.502 4.120 0.000 0.000 0.283 77 V C 0.001 176.111 176.094 0.026 0.000 1.023 77 V CA -0.681 61.674 62.300 0.090 0.000 0.857 77 V CB 1.386 33.317 31.823 0.179 0.000 0.985 77 V HN 0.648 nan 8.190 nan 0.000 0.443 78 K N 2.442 122.823 120.400 -0.032 0.000 2.259 78 K HA 0.407 4.728 4.320 0.000 0.000 0.252 78 K C -0.751 175.778 176.600 -0.117 0.000 0.936 78 K CA -0.853 55.383 56.287 -0.085 0.000 0.810 78 K CB 2.084 34.543 32.500 -0.068 0.000 1.143 78 K HN 0.788 nan 8.250 nan 0.000 0.427 79 D N 2.285 122.571 120.400 -0.190 0.000 2.450 79 D HA -0.069 4.571 4.640 0.000 0.000 0.247 79 D C 0.949 177.205 176.300 -0.073 0.000 1.162 79 D CA -0.113 53.800 54.000 -0.144 0.000 0.879 79 D CB 0.738 41.449 40.800 -0.148 0.000 1.163 79 D HN 0.341 nan 8.370 nan 0.000 0.472 80 L N 5.186 126.378 121.223 -0.052 0.000 2.012 80 L HA -0.078 4.262 4.340 0.000 0.000 0.210 80 L C 2.063 178.916 176.870 -0.029 0.000 1.073 80 L CA 2.396 57.210 54.840 -0.043 0.000 0.748 80 L CB -0.859 41.175 42.059 -0.040 0.000 0.891 80 L HN 0.650 nan 8.230 nan 0.000 0.431 81 A N -1.149 121.661 122.820 -0.016 0.000 1.877 81 A HA -0.209 4.112 4.320 0.000 0.000 0.216 81 A C 2.422 180.002 177.584 -0.008 0.000 1.186 81 A CA 2.318 54.350 52.037 -0.008 0.000 0.620 81 A CB -1.017 17.983 19.000 -0.000 0.000 0.822 81 A HN 0.638 nan 8.150 nan 0.000 0.443 82 S N -2.975 112.724 115.700 -0.003 0.000 2.486 82 S HA 0.104 4.575 4.470 0.000 0.000 0.220 82 S C 0.795 175.382 174.600 -0.022 0.000 1.011 82 S CA 0.784 58.982 58.200 -0.004 0.000 0.921 82 S CB 0.187 63.398 63.200 0.019 0.000 0.785 82 S HN 0.393 nan 8.310 nan 0.000 0.517 83 K N 0.229 120.605 120.400 -0.040 0.000 3.341 83 K HA -0.189 4.131 4.320 0.000 0.000 0.305 83 K C -0.025 176.538 176.600 -0.062 0.000 1.270 83 K CA 1.134 57.391 56.287 -0.050 0.000 0.897 83 K CB -2.199 30.280 32.500 -0.036 0.000 1.264 83 K HN 0.805 nan 8.250 nan 0.000 0.468 84 Q N 0.677 120.426 119.800 -0.085 0.000 2.313 84 Q HA 0.179 4.519 4.340 0.000 0.000 0.266 84 Q C -0.316 175.588 176.000 -0.161 0.000 0.989 84 Q CA -0.085 55.653 55.803 -0.108 0.000 0.890 84 Q CB 0.715 29.388 28.738 -0.109 0.000 1.200 84 Q HN 0.274 nan 8.270 nan 0.000 0.396 85 C N 6.378 125.617 119.300 -0.102 0.000 2.651 85 C HA 0.162 4.622 4.460 0.000 0.000 0.410 85 C C 1.517 176.443 174.990 -0.107 0.000 1.372 85 C CA -0.228 58.745 59.018 -0.075 0.000 1.707 85 C CB -1.788 25.935 27.740 -0.028 0.000 2.501 85 C HN 0.969 nan 8.230 nan 0.000 0.598 86 I N 0.118 120.631 120.570 -0.095 0.000 4.403 86 I HA 0.406 4.576 4.170 0.000 0.000 0.331 86 I C -0.207 176.106 176.117 0.328 0.000 1.327 86 I CA 0.015 61.268 61.300 -0.079 0.000 1.175 86 I CB 0.189 37.863 38.000 -0.542 0.000 1.165 86 I HN 0.516 nan 8.210 nan 0.000 0.413 87 Y N 1.870 122.250 120.300 0.133 0.000 2.521 87 Y HA 0.557 5.107 4.550 0.000 0.000 0.332 87 Y C -1.708 174.258 175.900 0.110 0.000 1.121 87 Y CA -0.788 57.395 58.100 0.138 0.000 1.037 87 Y CB 1.682 40.163 38.460 0.036 0.000 1.330 87 Y HN 0.086 nan 8.280 nan 0.000 0.452 88 Q N 3.069 122.557 119.800 -0.521 0.000 2.331 88 Q HA 0.602 4.942 4.340 0.000 0.000 0.272 88 Q C -1.491 174.251 176.000 -0.430 0.000 1.062 88 Q CA -1.057 54.562 55.803 -0.307 0.000 0.806 88 Q CB 3.010 31.683 28.738 -0.107 0.000 1.312 88 Q HN 0.702 nan 8.270 nan 0.000 0.431 89 T N 0.559 115.037 114.554 -0.125 0.000 2.916 89 T HA 0.625 4.976 4.350 0.000 0.000 0.305 89 T C -1.290 173.476 174.700 0.110 0.000 1.119 89 T CA -0.382 61.755 62.100 0.061 0.000 1.008 89 T CB 1.484 70.505 68.868 0.254 0.000 1.129 89 T HN 0.651 nan 8.240 nan 0.000 0.480 90 S N 2.682 118.455 115.700 0.122 0.000 2.634 90 S HA 1.000 5.470 4.470 0.000 0.000 0.296 90 S C -0.990 173.615 174.600 0.008 0.000 1.104 90 S CA -0.753 57.454 58.200 0.012 0.000 0.920 90 S CB 1.643 64.812 63.200 -0.052 0.000 1.111 90 S HN 0.956 nan 8.310 nan 0.000 0.493 91 F N -2.081 117.792 119.950 -0.129 0.000 2.877 91 F HA 0.862 5.389 4.527 0.000 0.000 0.319 91 F C -0.722 175.142 175.800 0.107 0.000 1.174 91 F CA -0.906 56.973 58.000 -0.201 0.000 0.903 91 F CB 1.000 40.059 39.000 0.098 0.000 1.357 91 F HN 0.740 nan 8.300 nan 0.000 0.472 92 S N -0.092 115.897 115.700 0.481 0.000 2.667 92 S HA 0.892 5.363 4.470 0.000 0.000 0.292 92 S C -1.279 173.682 174.600 0.603 0.000 1.126 92 S CA 0.038 58.533 58.200 0.491 0.000 0.881 92 S CB 1.665 65.168 63.200 0.505 0.000 1.132 92 S HN 1.429 nan 8.310 nan 0.000 0.492 93 S N 1.574 117.581 115.700 0.513 0.000 2.588 93 S HA 0.512 4.982 4.470 0.000 0.000 0.275 93 S C 0.359 175.163 174.600 0.341 0.000 1.130 93 S CA -0.716 57.765 58.200 0.468 0.000 0.855 93 S CB 1.196 64.806 63.200 0.684 0.000 1.116 93 S HN 0.617 nan 8.310 nan 0.000 0.472 94 L N 1.293 122.689 121.223 0.288 0.000 2.083 94 L HA 0.117 4.457 4.340 0.000 0.000 0.209 94 L C 1.988 178.999 176.870 0.235 0.000 1.083 94 L CA 1.875 56.901 54.840 0.310 0.000 0.752 94 L CB -1.105 41.144 42.059 0.317 0.000 0.899 94 L HN 0.849 nan 8.230 nan 0.000 0.433 95 F N 0.539 120.432 119.950 -0.095 0.000 2.087 95 F HA -0.334 4.193 4.527 0.000 0.000 0.299 95 F C 2.421 178.196 175.800 -0.041 0.000 1.100 95 F CA 2.312 60.050 58.000 -0.437 0.000 1.226 95 F CB -0.564 38.392 39.000 -0.074 0.000 0.983 95 F HN 0.253 nan 8.300 nan 0.000 0.479 96 Q N -0.140 119.632 119.800 -0.046 0.000 2.170 96 Q HA -0.195 4.146 4.340 0.000 0.000 0.203 96 Q C 2.153 178.071 176.000 -0.136 0.000 0.976 96 Q CA 1.834 57.546 55.803 -0.152 0.000 0.858 96 Q CB -0.250 28.532 28.738 0.074 0.000 0.907 96 Q HN 0.610 nan 8.270 nan 0.000 0.433 97 E N -0.321 119.881 120.200 0.002 0.000 2.047 97 E HA -0.204 4.147 4.350 0.000 0.000 0.191 97 E C 1.565 178.005 176.600 -0.267 0.000 0.987 97 E CA 0.878 57.277 56.400 -0.003 0.000 0.799 97 E CB -0.223 29.653 29.700 0.295 0.000 0.752 97 E HN 0.426 nan 8.360 nan 0.000 0.449 98 W N 1.888 122.866 121.300 -0.537 0.000 2.342 98 W HA -0.179 4.481 4.660 0.000 0.000 0.297 98 W C 1.657 177.860 176.519 -0.526 0.000 1.213 98 W CA 1.267 58.121 57.345 -0.819 0.000 1.251 98 W CB -0.228 28.943 29.460 -0.481 0.000 1.136 98 W HN -0.030 nan 8.180 nan 0.000 0.526 99 L N 0.975 121.855 121.223 -0.571 0.000 2.261 99 L HA -0.230 4.110 4.340 0.000 0.000 0.216 99 L C 2.481 179.015 176.870 -0.560 0.000 1.114 99 L CA 1.736 56.185 54.840 -0.651 0.000 0.777 99 L CB -0.893 40.857 42.059 -0.515 0.000 0.910 99 L HN 0.158 nan 8.230 nan 0.000 0.440 100 S N -2.514 112.902 115.700 -0.473 0.000 2.556 100 S HA 0.036 4.506 4.470 0.000 0.000 0.216 100 S C 0.880 175.261 174.600 -0.364 0.000 0.970 100 S CA -0.115 57.876 58.200 -0.350 0.000 0.912 100 S CB -0.608 62.441 63.200 -0.251 0.000 0.790 100 S HN 0.429 nan 8.310 nan 0.000 0.504 101 T N -0.750 113.486 114.554 -0.531 0.000 2.874 101 T HA 0.361 4.711 4.350 0.000 0.000 0.281 101 T C 0.424 174.928 174.700 -0.327 0.000 0.994 101 T CA -0.439 61.418 62.100 -0.405 0.000 1.015 101 T CB 0.736 69.318 68.868 -0.476 0.000 1.028 101 T HN -0.100 nan 8.240 nan 0.000 0.523 102 D N 0.081 120.389 120.400 -0.153 0.000 2.149 102 D HA -0.118 4.522 4.640 0.000 0.000 0.198 102 D C 1.809 178.055 176.300 -0.089 0.000 0.990 102 D CA 1.407 55.348 54.000 -0.099 0.000 0.839 102 D CB -0.226 40.552 40.800 -0.036 0.000 0.948 102 D HN 0.883 nan 8.370 nan 0.000 0.460 103 E N 0.313 120.495 120.200 -0.029 0.000 2.118 103 E HA -0.161 4.190 4.350 0.000 0.000 0.195 103 E C 1.841 178.424 176.600 -0.028 0.000 0.992 103 E CA 1.006 57.468 56.400 0.103 0.000 0.804 103 E CB -0.007 29.947 29.700 0.423 0.000 0.741 103 E HN 0.186 nan 8.360 nan 0.000 0.458 104 A N 0.751 123.261 122.820 -0.516 0.000 2.121 104 A HA -0.130 4.190 4.320 0.000 0.000 0.218 104 A C 1.840 179.251 177.584 -0.288 0.000 1.154 104 A CA 1.024 52.599 52.037 -0.770 0.000 0.679 104 A CB -0.192 17.935 19.000 -1.456 0.000 0.795 104 A HN 0.132 nan 8.150 nan 0.000 0.458 105 K N -0.536 119.748 120.400 -0.193 0.000 2.296 105 K HA -0.060 4.260 4.320 0.000 0.000 0.200 105 K C 1.727 178.314 176.600 -0.022 0.000 1.048 105 K CA 1.305 57.534 56.287 -0.097 0.000 0.966 105 K CB 0.154 32.602 32.500 -0.087 0.000 0.754 105 K HN 0.691 nan 8.250 nan 0.000 0.466 106 E N -1.416 118.795 120.200 0.018 0.000 2.441 106 E HA 0.090 4.441 4.350 0.000 0.000 0.212 106 E C 0.300 176.968 176.600 0.114 0.000 0.840 106 E CA -0.200 56.235 56.400 0.059 0.000 1.143 106 E CB 0.547 30.279 29.700 0.052 0.000 1.153 106 E HN -0.005 nan 8.360 nan 0.000 0.539 107 T N 1.454 116.121 114.554 0.188 0.000 2.890 107 T HA 0.740 5.090 4.350 0.000 0.000 0.295 107 T C -0.484 174.457 174.700 0.402 0.000 0.993 107 T CA 0.003 62.258 62.100 0.258 0.000 0.979 107 T CB 1.371 70.402 68.868 0.270 0.000 0.967 107 T HN 0.562 nan 8.240 nan 0.000 0.441 108 A N 4.311 127.320 122.820 0.316 0.000 2.409 108 A HA 0.615 4.935 4.320 0.000 0.000 0.267 108 A C 0.222 177.987 177.584 0.302 0.000 1.127 108 A CA -0.088 52.174 52.037 0.375 0.000 0.795 108 A CB 0.222 19.375 19.000 0.254 0.000 1.061 108 A HN 0.773 nan 8.150 nan 0.000 0.502 109 K N 0.988 121.572 120.400 0.307 0.000 2.433 109 K HA 0.663 4.983 4.320 0.000 0.000 0.252 109 K C -0.080 176.572 176.600 0.087 0.000 1.015 109 K CA -0.598 55.709 56.287 0.032 0.000 0.860 109 K CB 2.495 34.802 32.500 -0.321 0.000 1.359 109 K HN 0.763 nan 8.250 nan 0.000 0.452 110 G N 0.799 109.569 108.800 -0.051 0.000 2.461 110 G HA2 0.678 4.638 3.960 0.000 0.000 0.323 110 G HA3 0.678 4.638 3.960 0.000 0.000 0.323 110 G C -1.478 173.333 174.900 -0.149 0.000 1.229 110 G CA -0.326 44.769 45.100 -0.009 0.000 0.941 110 G HN 0.260 nan 8.290 nan 0.000 0.477 111 F N 0.156 120.026 119.950 -0.134 0.000 2.540 111 F HA 0.364 4.891 4.527 0.000 0.000 0.317 111 F C 0.502 176.205 175.800 -0.162 0.000 1.104 111 F CA -0.802 57.137 58.000 -0.101 0.000 0.913 111 F CB 2.467 41.484 39.000 0.027 0.000 1.170 111 F HN 0.412 nan 8.300 nan 0.000 0.450 112 E N 3.089 123.275 120.200 -0.024 0.000 2.324 112 E HA 0.187 4.537 4.350 0.000 0.000 0.271 112 E C -0.735 175.744 176.600 -0.201 0.000 1.028 112 E CA -0.068 56.261 56.400 -0.118 0.000 0.890 112 E CB 0.458 30.098 29.700 -0.102 0.000 1.004 112 E HN 0.427 nan 8.360 nan 0.000 0.431 113 N N 2.182 120.644 118.700 -0.397 0.000 2.430 113 N HA 0.216 4.956 4.740 0.000 0.000 0.290 113 N C -1.334 173.771 175.510 -0.674 0.000 1.063 113 N CA -0.372 52.294 53.050 -0.640 0.000 0.883 113 N CB 2.226 40.020 38.487 -1.155 0.000 1.465 113 N HN 0.244 nan 8.380 nan 0.000 0.493 114 T N 2.240 116.249 114.554 -0.908 0.000 2.823 114 T HA 0.643 4.994 4.350 0.000 0.000 0.279 114 T C -0.777 173.153 174.700 -1.284 0.000 0.998 114 T CA -0.205 61.356 62.100 -0.899 0.000 0.994 114 T CB 0.577 68.863 68.868 -0.969 0.000 0.960 114 T HN 0.201 nan 8.240 nan 0.000 0.448 115 F N 1.518 121.361 119.950 -0.178 0.000 2.576 115 F HA 0.591 5.118 4.527 0.000 0.000 0.313 115 F C -0.464 175.349 175.800 0.022 0.000 1.078 115 F CA -1.261 56.717 58.000 -0.038 0.000 0.921 115 F CB 1.416 40.454 39.000 0.062 0.000 1.232 115 F HN 0.194 nan 8.300 nan 0.000 0.459 116 L N 4.079 125.467 121.223 0.274 0.000 2.296 116 L HA 0.661 5.001 4.340 0.000 0.000 0.286 116 L C -0.892 176.187 176.870 0.349 0.000 1.023 116 L CA -0.588 54.410 54.840 0.264 0.000 0.812 116 L CB 1.456 43.625 42.059 0.184 0.000 1.223 116 L HN 0.480 nan 8.230 nan 0.000 0.421 117 L N 4.018 125.317 121.223 0.127 0.000 2.354 117 L HA 0.607 4.948 4.340 0.000 0.000 0.264 117 L C -2.425 173.899 176.870 -0.911 0.000 1.008 117 L CA -2.217 52.407 54.840 -0.360 0.000 0.819 117 L CB 2.404 44.340 42.059 -0.205 0.000 1.339 117 L HN 0.312 nan 8.230 nan 0.000 0.420 118 P HA -0.011 nan 4.420 nan 0.000 0.271 118 P C -1.134 175.666 177.300 -0.832 0.000 1.216 118 P CA -0.028 61.953 63.100 -1.864 0.000 0.776 118 P CB 0.250 30.421 31.700 -2.548 0.000 0.881 119 Y N 5.745 125.795 120.300 -0.416 0.000 2.496 119 Y HA 0.144 4.694 4.550 0.000 0.000 0.334 119 Y C -1.743 174.167 175.900 0.016 0.000 1.080 119 Y CA -1.510 56.514 58.100 -0.126 0.000 1.355 119 Y CB 0.220 38.667 38.460 -0.022 0.000 1.193 119 Y HN 0.331 nan 8.280 nan 0.000 0.523 120 P HA 0.115 nan 4.420 nan 0.000 0.278 120 P C -0.574 176.746 177.300 0.032 0.000 1.238 120 P CA -0.271 62.853 63.100 0.040 0.000 0.794 120 P CB 1.537 33.199 31.700 -0.063 0.000 0.955 121 K N 0.226 120.631 120.400 0.008 0.000 2.167 121 K HA 0.002 4.322 4.320 0.000 0.000 0.203 121 K C 0.999 177.596 176.600 -0.005 0.000 1.052 121 K CA 1.012 57.306 56.287 0.011 0.000 0.956 121 K CB 0.145 32.612 32.500 -0.056 0.000 0.735 121 K HN 0.505 nan 8.250 nan 0.000 0.451 122 Q N -0.383 119.400 119.800 -0.029 0.000 2.496 122 Q HA 0.370 4.710 4.340 0.000 0.000 0.286 122 Q C -2.684 173.293 176.000 -0.039 0.000 1.103 122 Q CA -2.555 53.233 55.803 -0.026 0.000 0.813 122 Q CB 1.166 29.890 28.738 -0.022 0.000 1.444 122 Q HN -0.169 nan 8.270 nan 0.000 0.443 123 P HA -0.004 nan 4.420 nan 0.000 0.265 123 P C -0.673 176.593 177.300 -0.057 0.000 1.187 123 P CA 0.117 63.188 63.100 -0.049 0.000 0.766 123 P CB 0.436 32.116 31.700 -0.033 0.000 0.820 124 V N -0.537 119.329 119.914 -0.079 0.000 3.001 124 V HA 0.581 4.702 4.120 0.000 0.000 0.314 124 V C -0.496 175.534 176.094 -0.108 0.000 1.099 124 V CA -1.019 61.230 62.300 -0.086 0.000 0.989 124 V CB 2.229 34.005 31.823 -0.079 0.000 1.040 124 V HN 0.434 nan 8.190 nan 0.000 0.434 125 E N 1.361 121.498 120.200 -0.104 0.000 2.113 125 E HA 0.605 4.955 4.350 0.000 0.000 0.273 125 E C -1.535 174.987 176.600 -0.131 0.000 0.924 125 E CA -0.619 55.707 56.400 -0.123 0.000 0.764 125 E CB 1.915 31.563 29.700 -0.087 0.000 1.104 125 E HN 0.712 nan 8.360 nan 0.000 0.406 126 V N 4.863 124.640 119.914 -0.228 0.000 2.370 126 V HA 0.279 4.400 4.120 0.000 0.000 0.279 126 V C -0.085 176.000 176.094 -0.015 0.000 1.029 126 V CA -0.508 61.704 62.300 -0.148 0.000 0.870 126 V CB 1.363 33.024 31.823 -0.270 0.000 0.984 126 V HN 0.695 nan 8.190 nan 0.000 0.451 127 E N 4.163 124.389 120.200 0.043 0.000 2.191 127 E HA 0.566 4.916 4.350 0.000 0.000 0.263 127 E C -1.628 175.002 176.600 0.050 0.000 0.881 127 E CA -0.503 55.923 56.400 0.043 0.000 0.757 127 E CB 2.082 31.777 29.700 -0.009 0.000 1.147 127 E HN 0.497 nan 8.360 nan 0.000 0.414 128 V N 3.553 123.489 119.914 0.037 0.000 2.427 128 V HA 0.473 4.593 4.120 0.000 0.000 0.286 128 V C -0.119 175.891 176.094 -0.140 0.000 1.034 128 V CA -0.489 61.770 62.300 -0.067 0.000 0.893 128 V CB 1.640 33.317 31.823 -0.243 0.000 0.982 128 V HN 0.719 nan 8.190 nan 0.000 0.452 129 T N 5.748 120.179 114.554 -0.206 0.000 2.916 129 T HA 0.635 4.986 4.350 0.000 0.000 0.298 129 T C -0.685 173.687 174.700 -0.546 0.000 1.031 129 T CA -0.449 61.411 62.100 -0.399 0.000 0.993 129 T CB 1.423 70.028 68.868 -0.438 0.000 1.045 129 T HN 0.383 nan 8.240 nan 0.000 0.454 130 L N 3.128 123.997 121.223 -0.590 0.000 2.322 130 L HA 0.609 4.949 4.340 0.000 0.000 0.281 130 L C -1.143 175.384 176.870 -0.572 0.000 1.014 130 L CA -1.018 53.542 54.840 -0.466 0.000 0.815 130 L CB 1.069 42.960 42.059 -0.281 0.000 1.247 130 L HN 0.637 nan 8.230 nan 0.000 0.421 131 Y N 0.300 120.520 120.300 -0.133 0.000 2.446 131 Y HA 0.385 4.935 4.550 0.000 0.000 0.338 131 Y C 0.714 176.585 175.900 -0.050 0.000 1.055 131 Y CA -0.674 57.370 58.100 -0.093 0.000 1.101 131 Y CB 2.131 40.521 38.460 -0.116 0.000 1.221 131 Y HN 0.609 nan 8.280 nan 0.000 0.460 132 S N 1.366 117.140 115.700 0.124 0.000 2.645 132 S HA 0.290 4.760 4.470 0.000 0.000 0.266 132 S C -2.087 172.568 174.600 0.092 0.000 1.258 132 S CA -1.129 57.110 58.200 0.065 0.000 0.990 132 S CB 1.170 64.390 63.200 0.033 0.000 0.967 132 S HN 0.461 nan 8.310 nan 0.000 0.556 133 P HA 0.034 nan 4.420 nan 0.000 0.228 133 P C 0.649 177.995 177.300 0.076 0.000 1.151 133 P CA 0.840 63.977 63.100 0.061 0.000 0.770 133 P CB 0.017 31.705 31.700 -0.020 0.000 0.786 134 R N -0.390 120.145 120.500 0.060 0.000 2.388 134 R HA 0.195 4.535 4.340 0.000 0.000 0.247 134 R C 0.381 176.714 176.300 0.056 0.000 0.931 134 R CA -0.096 56.034 56.100 0.051 0.000 1.082 134 R CB -0.130 30.189 30.300 0.031 0.000 1.135 134 R HN 0.082 nan 8.270 nan 0.000 0.525 135 K N 0.419 120.865 120.400 0.077 0.000 3.274 135 K HA -0.217 4.103 4.320 0.000 0.000 0.300 135 K C -0.115 176.560 176.600 0.125 0.000 1.230 135 K CA 0.943 57.258 56.287 0.046 0.000 0.884 135 K CB -0.936 31.543 32.500 -0.035 0.000 1.242 135 K HN 0.179 nan 8.250 nan 0.000 0.467 136 K N 1.690 122.174 120.400 0.140 0.000 2.174 136 K HA 0.188 4.508 4.320 0.000 0.000 0.275 136 K C 0.203 176.896 176.600 0.154 0.000 1.015 136 K CA -0.180 56.182 56.287 0.127 0.000 0.933 136 K CB 0.899 33.433 32.500 0.057 0.000 1.025 136 K HN -0.007 nan 8.250 nan 0.000 0.463 140 T N 0.249 114.705 114.554 -0.163 0.000 2.909 140 T HA 0.713 5.063 4.350 0.000 0.000 0.299 140 T C -2.065 172.615 174.700 -0.034 0.000 1.073 140 T CA -0.234 61.784 62.100 -0.136 0.000 0.999 140 T CB 1.259 70.050 68.868 -0.128 0.000 1.098 140 T HN 1.493 nan 8.240 nan 0.000 0.477 141 Y N 2.456 122.659 120.300 -0.160 0.000 2.401 141 Y HA 0.579 5.129 4.550 0.000 0.000 0.330 141 Y C -1.223 174.679 175.900 0.003 0.000 1.071 141 Y CA -0.778 57.258 58.100 -0.105 0.000 1.049 141 Y CB 1.323 39.682 38.460 -0.168 0.000 1.239 141 Y HN 0.533 nan 8.280 nan 0.000 0.437 142 K N 5.540 125.651 120.400 -0.482 0.000 2.270 142 K HA 0.464 4.784 4.320 0.000 0.000 0.255 142 K C -1.549 174.819 176.600 -0.387 0.000 0.936 142 K CA -0.921 55.191 56.287 -0.292 0.000 0.809 142 K CB 1.863 34.257 32.500 -0.177 0.000 1.131 142 K HN 0.892 nan 8.250 nan 0.000 0.427 143 H N -0.269 118.644 119.070 -0.263 0.000 3.012 143 H HA 0.512 5.068 4.556 0.000 0.000 0.367 143 H C -1.033 174.279 175.328 -0.026 0.000 1.211 143 H CA -1.015 54.954 56.048 -0.132 0.000 1.139 143 H CB 1.089 30.876 29.762 0.041 0.000 1.838 143 H HN 0.309 nan 8.280 nan 0.000 0.550 144 I N 2.708 123.265 120.570 -0.022 0.000 2.353 144 I HA 0.321 4.491 4.170 0.000 0.000 0.293 144 I C -0.575 175.522 176.117 -0.034 0.000 0.992 144 I CA -1.134 60.125 61.300 -0.069 0.000 1.268 144 I CB 1.686 39.668 38.000 -0.030 0.000 1.387 144 I HN 0.371 nan 8.210 nan 0.000 0.478 145 V N 7.046 126.905 119.914 -0.091 0.000 2.417 145 V HA 0.440 4.560 4.120 0.000 0.000 0.291 145 V C -0.050 176.005 176.094 -0.066 0.000 1.024 145 V CA -0.719 61.546 62.300 -0.058 0.000 0.861 145 V CB 1.560 33.322 31.823 -0.102 0.000 0.985 145 V HN 0.649 nan 8.190 nan 0.000 0.436 146 R N 6.126 126.606 120.500 -0.032 0.000 2.310 146 R HA 0.350 4.690 4.340 0.000 0.000 0.324 146 R C -1.783 174.504 176.300 -0.021 0.000 0.955 146 R CA -1.725 54.360 56.100 -0.026 0.000 0.830 146 R CB 1.865 32.166 30.300 0.000 0.000 1.154 146 R HN 0.467 nan 8.270 nan 0.000 0.458 147 P HA -0.139 nan 4.420 nan 0.000 0.223 147 P C -0.213 177.178 177.300 0.152 0.000 1.144 147 P CA 1.098 64.209 63.100 0.018 0.000 0.783 147 P CB 0.408 32.135 31.700 0.045 0.000 0.771 148 D N -0.685 119.767 120.400 0.087 0.000 2.340 148 D HA -0.025 4.615 4.640 0.000 0.000 0.220 148 D C 0.458 176.799 176.300 0.069 0.000 1.039 148 D CA 0.367 54.415 54.000 0.079 0.000 0.866 148 D CB -0.756 40.073 40.800 0.049 0.000 0.913 148 D HN 0.152 nan 8.370 nan 0.000 0.523 149 D N 0.992 121.433 120.400 0.069 0.000 2.412 149 D HA -0.069 4.571 4.640 0.000 0.000 0.257 149 D C 1.696 178.036 176.300 0.067 0.000 1.217 149 D CA -0.103 53.934 54.000 0.060 0.000 0.897 149 D CB 0.394 41.229 40.800 0.058 0.000 1.132 149 D HN 0.223 nan 8.370 nan 0.000 0.493 150 I N 1.231 121.829 120.570 0.046 0.000 2.756 150 I HA -0.131 4.040 4.170 0.000 0.000 0.262 150 I C 1.290 177.424 176.117 0.027 0.000 1.225 150 I CA 0.787 62.107 61.300 0.034 0.000 1.472 150 I CB -0.131 37.880 38.000 0.018 0.000 1.094 150 I HN 0.301 nan 8.210 nan 0.000 0.454 151 L N 1.471 122.715 121.223 0.035 0.000 2.612 151 L HA 0.309 4.650 4.340 0.000 0.000 0.230 151 L C 0.606 177.513 176.870 0.062 0.000 1.140 151 L CA -0.095 54.761 54.840 0.028 0.000 0.896 151 L CB -0.184 41.891 42.059 0.026 0.000 1.065 151 L HN 0.205 nan 8.230 nan 0.000 0.447 152 I N 0.167 120.790 120.570 0.089 0.000 2.406 152 I HA -0.060 4.110 4.170 0.000 0.000 0.293 152 I C 0.683 176.892 176.117 0.153 0.000 1.101 152 I CA -0.018 61.365 61.300 0.137 0.000 1.334 152 I CB 0.080 38.193 38.000 0.188 0.000 1.421 152 I HN 0.127 nan 8.210 nan 0.000 0.513 153 H N 6.669 125.773 119.070 0.056 0.000 3.082 153 H HA 0.074 4.630 4.556 0.000 0.000 0.275 153 H C -0.130 175.227 175.328 0.048 0.000 1.032 153 H CA -0.513 55.560 56.048 0.042 0.000 1.477 153 H CB 0.326 30.105 29.762 0.029 0.000 1.520 153 H HN 0.381 nan 8.280 nan 0.000 0.521 154 K N 4.399 124.947 120.400 0.246 0.000 2.339 154 K HA 0.237 4.557 4.320 0.000 0.000 0.286 154 K C -0.104 176.626 176.600 0.217 0.000 1.050 154 K CA 0.059 56.448 56.287 0.171 0.000 0.956 154 K CB 0.740 33.289 32.500 0.082 0.000 0.990 154 K HN 0.608 nan 8.250 nan 0.000 0.475 155 R N 0.392 120.969 120.500 0.128 0.000 2.888 155 R HA 0.511 4.851 4.340 0.000 0.000 0.264 155 R C 0.072 176.415 176.300 0.072 0.000 1.045 155 R CA -0.674 55.480 56.100 0.090 0.000 0.962 155 R CB 1.807 32.126 30.300 0.033 0.000 1.210 155 R HN 0.718 nan 8.270 nan 0.000 0.479 156 G N 0.002 108.842 108.800 0.067 0.000 2.225 156 G HA2 -0.259 3.702 3.960 0.000 0.000 0.267 156 G HA3 -0.259 3.702 3.960 0.000 0.000 0.267 156 G C 0.456 175.386 174.900 0.050 0.000 1.024 156 G CA 0.715 45.851 45.100 0.061 0.000 0.784 156 G HN 0.465 nan 8.290 nan 0.000 0.507 157 V N -3.175 116.766 119.914 0.044 0.000 3.635 157 V HA 0.646 4.766 4.120 0.000 0.000 0.266 157 V C 0.926 177.017 176.094 -0.006 0.000 1.316 157 V CA 1.268 63.582 62.300 0.023 0.000 1.060 157 V CB 0.372 32.209 31.823 0.022 0.000 0.820 157 V HN 1.533 nan 8.190 nan 0.000 0.447 158 S N -1.166 114.527 115.700 -0.012 0.000 2.579 158 S HA 0.557 5.027 4.470 0.000 0.000 0.272 158 S C -0.159 174.398 174.600 -0.073 0.000 1.141 158 S CA -0.119 58.002 58.200 -0.131 0.000 0.843 158 S CB 1.172 64.253 63.200 -0.198 0.000 1.122 158 S HN 0.489 nan 8.310 nan 0.000 0.468 159 H N -0.013 119.077 119.070 0.034 0.000 2.655 159 H HA -0.120 4.436 4.556 0.000 0.000 0.313 159 H C -0.327 175.023 175.328 0.036 0.000 1.141 159 H CA 0.974 57.040 56.048 0.030 0.000 1.138 159 H CB -1.860 27.914 29.762 0.021 0.000 1.446 159 H HN 0.631 nan 8.280 nan 0.000 0.415 160 I N 1.715 122.348 120.570 0.104 0.000 2.598 160 I HA -0.058 4.112 4.170 0.000 0.000 0.284 160 I C 1.121 177.322 176.117 0.140 0.000 1.140 160 I CA 0.429 61.795 61.300 0.111 0.000 1.420 160 I CB 0.550 38.622 38.000 0.119 0.000 1.387 160 I HN 0.077 nan 8.210 nan 0.000 0.553 161 T N 8.190 122.808 114.554 0.105 0.000 2.905 161 T HA 0.032 4.382 4.350 0.000 0.000 0.299 161 T C -2.149 172.675 174.700 0.208 0.000 1.024 161 T CA -0.600 61.557 62.100 0.096 0.000 1.151 161 T CB -0.257 68.619 68.868 0.012 0.000 0.987 161 T HN 0.375 nan 8.240 nan 0.000 0.535 162 P HA 0.060 nan 4.420 nan 0.000 0.264 162 P C -0.187 177.228 177.300 0.192 0.000 1.183 162 P CA 0.221 63.385 63.100 0.107 0.000 0.763 162 P CB 0.293 32.038 31.700 0.075 0.000 0.807 163 H N 1.464 120.601 119.070 0.111 0.000 2.990 163 H HA 0.678 5.234 4.556 0.000 0.000 0.343 163 H C -1.156 174.205 175.328 0.056 0.000 1.270 163 H CA -1.200 54.921 56.048 0.121 0.000 1.118 163 H CB 1.886 31.650 29.762 0.003 0.000 1.861 163 H HN 0.341 nan 8.280 nan 0.000 0.544 164 R N 1.465 122.013 120.500 0.080 0.000 2.564 164 R HA 0.326 4.666 4.340 0.000 0.000 0.284 164 R C -1.427 174.824 176.300 -0.082 0.000 1.031 164 R CA -0.547 55.492 56.100 -0.102 0.000 0.904 164 R CB 1.955 31.990 30.300 -0.441 0.000 1.199 164 R HN 0.519 nan 8.270 nan 0.000 0.443 168 Q N 2.465 122.306 119.800 0.069 0.000 3.021 168 Q HA 0.437 4.777 4.340 0.000 0.000 0.234 168 Q C -0.389 175.594 176.000 -0.028 0.000 0.930 168 Q CA -0.055 55.751 55.803 0.006 0.000 0.714 168 Q CB 1.460 30.107 28.738 -0.151 0.000 1.325 168 Q HN 0.817 nan 8.270 nan 0.000 0.473 169 S N 0.717 116.418 115.700 0.001 0.000 2.461 169 S HA 0.275 4.745 4.470 0.000 0.000 0.228 169 S C 0.596 175.187 174.600 -0.016 0.000 1.005 169 S CA 0.759 58.955 58.200 -0.006 0.000 0.942 169 S CB 0.492 63.706 63.200 0.023 0.000 0.776 169 S HN 0.761 nan 8.310 nan 0.000 0.514 170 G N 1.378 110.160 108.800 -0.029 0.000 2.348 170 G HA2 0.338 4.298 3.960 0.000 0.000 0.296 170 G HA3 0.338 4.298 3.960 0.000 0.000 0.296 170 G C -1.548 173.319 174.900 -0.055 0.000 1.258 170 G CA -0.808 44.269 45.100 -0.039 0.000 0.868 170 G HN 0.300 nan 8.290 nan 0.000 0.488 171 N N -0.276 118.396 118.700 -0.048 0.000 2.317 171 N HA 0.209 4.949 4.740 0.000 0.000 0.245 171 N C 1.181 176.663 175.510 -0.046 0.000 1.294 171 N CA 0.389 53.407 53.050 -0.053 0.000 0.924 171 N CB 0.530 38.991 38.487 -0.044 0.000 1.186 171 N HN 0.841 nan 8.380 nan 0.000 0.495 172 E N -0.494 119.674 120.200 -0.053 0.000 2.274 172 E HA -0.171 4.179 4.350 0.000 0.000 0.194 172 E C 0.809 177.337 176.600 -0.119 0.000 0.996 172 E CA 0.845 57.200 56.400 -0.075 0.000 0.840 172 E CB -0.194 29.453 29.700 -0.087 0.000 0.772 172 E HN 0.601 nan 8.360 nan 0.000 0.491 173 K N 0.639 120.977 120.400 -0.103 0.000 2.062 173 K HA -0.063 4.257 4.320 0.000 0.000 0.205 173 K C 1.452 178.011 176.600 -0.070 0.000 1.051 173 K CA 1.423 57.639 56.287 -0.118 0.000 0.941 173 K CB 0.127 32.565 32.500 -0.104 0.000 0.719 173 K HN 0.110 nan 8.250 nan 0.000 0.440 174 D N -0.283 120.094 120.400 -0.038 0.000 2.333 174 D HA 0.009 4.649 4.640 0.000 0.000 0.208 174 D C 0.469 176.762 176.300 -0.011 0.000 0.984 174 D CA 0.466 54.462 54.000 -0.008 0.000 0.873 174 D CB 0.128 40.927 40.800 -0.001 0.000 0.935 174 D HN 0.111 nan 8.370 nan 0.000 0.521 175 C N 0.452 119.736 119.300 -0.027 0.000 2.719 175 C HA 0.524 4.984 4.460 0.000 0.000 0.327 175 C C 0.409 175.367 174.990 -0.053 0.000 1.238 175 C CA -1.041 57.955 59.018 -0.037 0.000 1.727 175 C CB 1.678 29.418 27.740 0.001 0.000 2.256 175 C HN 0.063 nan 8.230 nan 0.000 0.489 176 I N 2.499 122.993 120.570 -0.127 0.000 2.379 176 I HA 0.116 4.287 4.170 0.000 0.000 0.290 176 I C -0.193 175.987 176.117 0.104 0.000 1.063 176 I CA 0.705 61.963 61.300 -0.070 0.000 1.351 176 I CB 0.173 38.001 38.000 -0.287 0.000 1.410 176 I HN 0.570 nan 8.210 nan 0.000 0.505 177 D N 7.308 127.780 120.400 0.120 0.000 2.313 177 D HA 0.252 4.892 4.640 0.000 0.000 0.239 177 D C -0.503 175.957 176.300 0.267 0.000 1.142 177 D CA -0.090 54.014 54.000 0.174 0.000 0.847 177 D CB 2.206 43.052 40.800 0.078 0.000 1.082 177 D HN 0.105 nan 8.370 nan 0.000 0.480 178 V N 1.723 121.820 119.914 0.305 0.000 2.417 178 V HA 0.544 4.664 4.120 0.000 0.000 0.291 178 V C 0.243 176.444 176.094 0.178 0.000 1.024 178 V CA -0.845 61.637 62.300 0.303 0.000 0.861 178 V CB 1.557 33.545 31.823 0.275 0.000 0.985 178 V HN 0.617 nan 8.190 nan 0.000 0.436 179 A N 6.163 129.076 122.820 0.155 0.000 2.292 179 A HA 0.858 5.178 4.320 0.000 0.000 0.319 179 A C -0.575 177.033 177.584 0.040 0.000 1.206 179 A CA -0.505 51.560 52.037 0.047 0.000 0.835 179 A CB 0.503 19.480 19.000 -0.037 0.000 1.164 179 A HN 0.796 nan 8.150 nan 0.000 0.505 180 I N 2.820 123.414 120.570 0.041 0.000 2.339 180 I HA 0.313 4.484 4.170 0.000 0.000 0.290 180 I C -0.769 175.454 176.117 0.176 0.000 0.994 180 I CA -0.526 60.830 61.300 0.094 0.000 1.191 180 I CB 1.439 39.473 38.000 0.056 0.000 1.343 180 I HN 0.522 nan 8.210 nan 0.000 0.458 181 L N 6.463 127.739 121.223 0.087 0.000 2.329 181 L HA 0.714 5.054 4.340 0.000 0.000 0.279 181 L C 0.021 176.752 176.870 -0.233 0.000 1.014 181 L CA -0.277 54.505 54.840 -0.097 0.000 0.814 181 L CB 1.683 43.630 42.059 -0.188 0.000 1.257 181 L HN 0.661 nan 8.230 nan 0.000 0.424 182 A N 3.377 125.717 122.820 -0.800 0.000 2.354 182 A HA 0.558 4.879 4.320 0.000 0.000 0.281 182 A C -0.453 176.939 177.584 -0.320 0.000 1.174 182 A CA -0.203 51.225 52.037 -1.016 0.000 0.828 182 A CB 0.043 17.958 19.000 -1.808 0.000 1.099 182 A HN 0.657 nan 8.150 nan 0.000 0.516 183 E N 2.002 122.197 120.200 -0.010 0.000 2.218 183 E HA 0.515 4.865 4.350 0.000 0.000 0.263 183 E C 0.512 177.050 176.600 -0.104 0.000 0.879 183 E CA 0.228 56.574 56.400 -0.089 0.000 0.762 183 E CB 0.985 30.599 29.700 -0.144 0.000 1.166 183 E HN 1.587 nan 8.360 nan 0.000 0.415 184 G N 3.299 112.013 108.800 -0.144 0.000 2.136 184 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 184 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 184 G C -0.630 174.116 174.900 -0.256 0.000 0.989 184 G CA 0.404 45.383 45.100 -0.201 0.000 0.682 184 G HN 0.391 nan 8.290 nan 0.000 0.522 185 Y N 1.583 121.795 120.300 -0.148 0.000 2.331 185 Y HA 0.549 5.099 4.550 0.000 0.000 0.338 185 Y C 1.302 177.127 175.900 -0.125 0.000 0.976 185 Y CA -0.129 57.899 58.100 -0.120 0.000 1.137 185 Y CB 1.274 39.635 38.460 -0.165 0.000 1.172 185 Y HN 0.298 nan 8.280 nan 0.000 0.478 186 T N -1.406 113.179 114.554 0.052 0.000 2.754 186 T HA 0.087 4.437 4.350 0.000 0.000 0.286 186 T C 1.135 175.844 174.700 0.015 0.000 0.997 186 T CA -0.686 61.420 62.100 0.010 0.000 0.982 186 T CB 0.889 69.759 68.868 0.003 0.000 1.027 186 T HN 0.630 nan 8.240 nan 0.000 0.529 187 E N 0.519 120.716 120.200 -0.005 0.000 2.160 187 E HA -0.142 4.208 4.350 0.000 0.000 0.195 187 E C 1.955 178.566 176.600 0.018 0.000 0.991 187 E CA 1.253 57.651 56.400 -0.004 0.000 0.810 187 E CB -0.128 29.569 29.700 -0.005 0.000 0.742 187 E HN 0.680 nan 8.360 nan 0.000 0.466 188 K N 0.607 121.021 120.400 0.024 0.000 2.362 188 K HA -0.030 4.290 4.320 0.000 0.000 0.200 188 K C 0.859 177.490 176.600 0.052 0.000 1.046 188 K CA 0.549 56.856 56.287 0.032 0.000 0.952 188 K CB 0.143 32.657 32.500 0.023 0.000 0.753 188 K HN 0.232 nan 8.250 nan 0.000 0.466 192 V N 1.850 121.821 119.914 0.095 0.000 2.295 192 V HA -0.179 3.941 4.120 0.000 0.000 0.246 192 V C 2.296 178.441 176.094 0.084 0.000 1.049 192 V CA 1.817 64.192 62.300 0.125 0.000 1.024 192 V CB -0.594 31.358 31.823 0.214 0.000 0.648 192 V HN 0.175 nan 8.190 nan 0.000 0.447 193 F N 0.465 120.271 119.950 -0.241 0.000 2.095 193 F HA -0.239 4.288 4.527 0.000 0.000 0.298 193 F C 2.274 177.841 175.800 -0.388 0.000 1.104 193 F CA 1.703 59.273 58.000 -0.718 0.000 1.232 193 F CB -0.632 37.559 39.000 -1.349 0.000 0.987 193 F HN 0.172 nan 8.300 nan 0.000 0.475 194 Y N 0.402 120.419 120.300 -0.470 0.000 2.224 194 Y HA -0.204 4.346 4.550 0.000 0.000 0.289 194 Y C 2.679 178.378 175.900 -0.336 0.000 1.146 194 Y CA 1.650 59.469 58.100 -0.468 0.000 1.182 194 Y CB -1.269 37.074 38.460 -0.195 0.000 0.983 194 Y HN 0.229 nan 8.280 nan 0.000 0.524 195 Q N 0.703 120.467 119.800 -0.059 0.000 2.084 195 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 195 Q C 1.510 177.449 176.000 -0.101 0.000 0.978 195 Q CA 2.068 57.841 55.803 -0.050 0.000 0.844 195 Q CB -0.330 28.403 28.738 -0.009 0.000 0.898 195 Q HN 0.350 nan 8.270 nan 0.000 0.426 196 D N -0.180 120.121 120.400 -0.164 0.000 2.144 196 D HA -0.140 4.500 4.640 0.000 0.000 0.199 196 D C 1.586 177.732 176.300 -0.256 0.000 0.984 196 D CA 1.474 55.338 54.000 -0.226 0.000 0.834 196 D CB -0.345 40.336 40.800 -0.198 0.000 0.955 196 D HN 0.428 nan 8.370 nan 0.000 0.465 197 A N 0.740 123.314 122.820 -0.409 0.000 1.930 197 A HA -0.209 4.111 4.320 0.000 0.000 0.217 197 A C 2.142 179.657 177.584 -0.114 0.000 1.175 197 A CA 1.479 53.330 52.037 -0.309 0.000 0.627 197 A CB -0.620 18.101 19.000 -0.466 0.000 0.815 197 A HN 0.203 nan 8.150 nan 0.000 0.443 198 Q N -0.468 119.278 119.800 -0.089 0.000 2.061 198 Q HA -0.235 4.106 4.340 0.000 0.000 0.204 198 Q C 2.366 178.379 176.000 0.023 0.000 0.984 198 Q CA 1.843 57.633 55.803 -0.023 0.000 0.846 198 Q CB -0.171 28.554 28.738 -0.022 0.000 0.902 198 Q HN 0.682 nan 8.270 nan 0.000 0.421 199 R N -0.598 119.924 120.500 0.036 0.000 2.081 199 R HA -0.115 4.225 4.340 0.000 0.000 0.235 199 R C 2.092 178.521 176.300 0.215 0.000 1.131 199 R CA 1.859 58.034 56.100 0.125 0.000 0.960 199 R CB -0.184 30.192 30.300 0.126 0.000 0.856 199 R HN 0.276 nan 8.270 nan 0.000 0.436 200 T N 0.123 114.812 114.554 0.225 0.000 2.652 200 T HA -0.204 4.146 4.350 0.000 0.000 0.267 200 T C 2.040 176.733 174.700 -0.011 0.000 1.039 200 T CA 1.565 63.767 62.100 0.171 0.000 1.153 200 T CB -0.477 68.473 68.868 0.136 0.000 0.863 200 T HN 0.398 nan 8.240 nan 0.000 0.428 201 C N 1.206 120.516 119.300 0.017 0.000 2.413 201 C HA -0.073 4.387 4.460 0.000 0.000 0.276 201 C C 2.780 177.858 174.990 0.147 0.000 1.236 201 C CA 0.724 59.796 59.018 0.091 0.000 1.735 201 C CB -1.078 26.739 27.740 0.128 0.000 2.031 201 C HN 0.679 nan 8.230 nan 0.000 0.474 202 E N 0.654 120.917 120.200 0.104 0.000 2.051 202 E HA -0.219 4.131 4.350 0.000 0.000 0.192 202 E C 2.275 178.919 176.600 0.072 0.000 0.991 202 E CA 1.534 57.993 56.400 0.098 0.000 0.799 202 E CB -0.199 29.545 29.700 0.074 0.000 0.748 202 E HN 0.558 nan 8.360 nan 0.000 0.449 203 S N -0.157 115.574 115.700 0.052 0.000 2.348 203 S HA -0.164 4.306 4.470 0.000 0.000 0.221 203 S C 1.981 176.619 174.600 0.063 0.000 1.033 203 S CA 1.180 59.418 58.200 0.064 0.000 1.010 203 S CB -0.422 62.794 63.200 0.027 0.000 0.891 203 S HN 0.351 nan 8.310 nan 0.000 0.442 204 L N 0.705 121.811 121.223 -0.195 0.000 2.013 204 L HA 0.034 4.374 4.340 0.000 0.000 0.212 204 L C 1.526 178.093 176.870 -0.505 0.000 1.073 204 L CA 1.987 56.495 54.840 -0.553 0.000 0.753 204 L CB -0.916 40.464 42.059 -1.130 0.000 0.890 204 L HN 0.395 nan 8.230 nan 0.000 0.432 205 F N -0.719 119.205 119.950 -0.044 0.000 2.769 205 F HA 0.087 4.615 4.527 0.000 0.000 0.304 205 F C 2.307 178.141 175.800 0.057 0.000 1.158 205 F CA 0.598 58.613 58.000 0.026 0.000 1.398 205 F CB -0.914 38.074 39.000 -0.019 0.000 1.094 205 F HN 0.285 nan 8.300 nan 0.000 0.553 206 S N -1.899 113.858 115.700 0.096 0.000 2.548 206 S HA 0.072 4.542 4.470 0.000 0.000 0.215 206 S C 0.067 174.564 174.600 -0.171 0.000 0.976 206 S CA -0.075 58.086 58.200 -0.067 0.000 0.908 206 S CB -0.561 62.519 63.200 -0.200 0.000 0.781 206 S HN 0.203 nan 8.310 nan 0.000 0.519 207 Y N 2.154 122.537 120.300 0.138 0.000 2.360 207 Y HA 0.561 5.111 4.550 0.000 0.000 0.337 207 Y C 0.408 176.491 175.900 0.305 0.000 1.039 207 Y CA -1.189 57.055 58.100 0.239 0.000 1.109 207 Y CB 0.829 39.510 38.460 0.368 0.000 1.201 207 Y HN 0.054 nan 8.280 nan 0.000 0.458 208 E N 4.934 125.356 120.200 0.369 0.000 2.354 208 E HA 0.103 4.453 4.350 0.000 0.000 0.269 208 E C -1.849 174.874 176.600 0.205 0.000 1.036 208 E CA -1.771 54.779 56.400 0.250 0.000 0.876 208 E CB 1.010 30.812 29.700 0.169 0.000 1.009 208 E HN 0.401 nan 8.360 nan 0.000 0.416 209 P HA 0.051 nan 4.420 nan 0.000 0.261 209 P C 0.911 178.243 177.300 0.053 0.000 1.268 209 P CA 0.236 63.334 63.100 -0.004 0.000 0.833 209 P CB 0.103 31.759 31.700 -0.074 0.000 1.231 210 F N 1.468 121.527 119.950 0.181 0.000 2.126 210 F HA -0.125 4.402 4.527 0.000 0.000 0.299 210 F C 2.903 178.915 175.800 0.354 0.000 1.096 210 F CA 1.524 59.619 58.000 0.157 0.000 1.255 210 F CB -1.113 37.752 39.000 -0.225 0.000 0.997 210 F HN -0.104 nan 8.300 nan 0.000 0.479 211 R N 0.426 121.198 120.500 0.453 0.000 2.080 211 R HA -0.119 4.222 4.340 0.000 0.000 0.236 211 R C 1.193 177.651 176.300 0.263 0.000 1.137 211 R CA 1.561 57.873 56.100 0.353 0.000 0.943 211 R CB -0.401 30.036 30.300 0.228 0.000 0.846 211 R HN 0.199 nan 8.270 nan 0.000 0.431 215 S N 1.022 116.789 115.700 0.112 0.000 2.547 215 S HA 0.006 4.476 4.470 0.000 0.000 0.235 215 S C 1.166 175.829 174.600 0.106 0.000 0.980 215 S CA 0.494 58.740 58.200 0.076 0.000 0.941 215 S CB 0.004 63.236 63.200 0.054 0.000 0.763 215 S HN 0.175 nan 8.310 nan 0.000 0.532 216 K N 0.357 120.865 120.400 0.179 0.000 2.404 216 K HA 0.331 4.651 4.320 0.000 0.000 0.194 216 K C -0.755 175.767 176.600 -0.130 0.000 1.023 216 K CA 0.066 56.368 56.287 0.026 0.000 1.094 216 K CB -0.074 32.414 32.500 -0.019 0.000 0.841 216 K HN 0.451 nan 8.250 nan 0.000 0.523 217 F N 0.572 120.597 119.950 0.125 0.000 2.546 217 F HA 0.350 4.877 4.527 0.000 0.000 0.320 217 F C 0.265 176.123 175.800 0.096 0.000 1.076 217 F CA -1.134 56.962 58.000 0.160 0.000 0.928 217 F CB 1.358 40.547 39.000 0.314 0.000 1.189 217 F HN -0.228 nan 8.300 nan 0.000 0.465 218 N N 2.754 121.654 118.700 0.333 0.000 2.342 218 N HA 0.510 5.250 4.740 0.000 0.000 0.293 218 N C -1.384 174.324 175.510 0.329 0.000 1.026 218 N CA -0.387 52.839 53.050 0.293 0.000 0.857 218 N CB 2.222 40.872 38.487 0.271 0.000 1.256 218 N HN 0.307 nan 8.380 nan 0.000 0.484 219 I N 1.930 122.672 120.570 0.286 0.000 2.439 219 I HA 0.320 4.491 4.170 0.000 0.000 0.285 219 I C -0.299 175.859 176.117 0.069 0.000 1.021 219 I CA -0.811 60.598 61.300 0.181 0.000 1.091 219 I CB 1.465 39.560 38.000 0.157 0.000 1.242 219 I HN 0.071 nan 8.210 nan 0.000 0.439 220 V N 6.180 126.052 119.914 -0.070 0.000 2.448 220 V HA 0.809 4.929 4.120 0.000 0.000 0.295 220 V C -0.016 176.020 176.094 -0.096 0.000 1.025 220 V CA -0.376 61.734 62.300 -0.317 0.000 0.859 220 V CB 1.837 33.244 31.823 -0.693 0.000 0.988 220 V HN 0.850 nan 8.190 nan 0.000 0.431 221 A N 6.297 129.115 122.820 -0.004 0.000 2.260 221 A HA 0.736 5.056 4.320 0.000 0.000 0.308 221 A C -0.690 177.096 177.584 0.337 0.000 1.254 221 A CA -0.410 51.731 52.037 0.172 0.000 0.874 221 A CB 1.030 20.128 19.000 0.163 0.000 1.153 221 A HN 0.977 nan 8.150 nan 0.000 0.527 222 V N 2.860 122.951 119.914 0.294 0.000 2.313 222 V HA 0.439 4.559 4.120 0.000 0.000 0.278 222 V C 0.807 176.841 176.094 -0.101 0.000 1.017 222 V CA -0.144 62.227 62.300 0.118 0.000 0.823 222 V CB 1.077 32.874 31.823 -0.043 0.000 1.010 222 V HN 1.048 nan 8.190 nan 0.000 0.443 223 A N 3.973 126.739 122.820 -0.090 0.000 3.051 223 A HA 0.356 4.676 4.320 0.000 0.000 0.257 223 A C 0.985 178.379 177.584 -0.317 0.000 1.785 223 A CA -0.198 51.608 52.037 -0.385 0.000 1.420 223 A CB -0.669 18.207 19.000 -0.206 0.000 1.063 223 A HN 0.916 nan 8.150 nan 0.000 0.630 224 S N 2.353 117.821 115.700 -0.387 0.000 2.443 224 S HA 0.374 4.844 4.470 0.000 0.000 0.284 224 S C -2.273 172.170 174.600 -0.262 0.000 1.206 224 S CA -1.161 56.876 58.200 -0.272 0.000 1.074 224 S CB 0.153 63.190 63.200 -0.272 0.000 0.963 224 S HN 0.533 nan 8.310 nan 0.000 0.501 225 P HA 0.280 nan 4.420 nan 0.000 0.275 225 P C -0.623 176.600 177.300 -0.128 0.000 1.228 225 P CA -0.432 62.587 63.100 -0.135 0.000 0.786 225 P CB 0.872 32.519 31.700 -0.088 0.000 0.927 226 S N 0.750 116.389 115.700 -0.101 0.000 2.501 226 S HA 0.285 4.756 4.470 0.000 0.000 0.301 226 S C 1.358 175.920 174.600 -0.064 0.000 1.096 226 S CA -0.363 57.778 58.200 -0.099 0.000 1.063 226 S CB 1.156 64.296 63.200 -0.101 0.000 1.042 226 S HN 0.402 nan 8.310 nan 0.000 0.494 227 T N 1.947 116.467 114.554 -0.056 0.000 2.777 227 T HA -0.033 4.317 4.350 0.000 0.000 0.266 227 T C 0.203 174.888 174.700 -0.025 0.000 1.040 227 T CA 1.261 63.342 62.100 -0.032 0.000 1.141 227 T CB -0.107 68.749 68.868 -0.019 0.000 0.868 227 T HN 0.523 nan 8.240 nan 0.000 0.444 228 D N 0.778 121.161 120.400 -0.028 0.000 2.198 228 D HA 0.376 5.016 4.640 0.000 0.000 0.247 228 D C -0.565 175.708 176.300 -0.044 0.000 1.010 228 D CA -0.184 53.801 54.000 -0.024 0.000 0.880 228 D CB 1.693 42.488 40.800 -0.008 0.000 1.209 228 D HN 0.027 nan 8.370 nan 0.000 0.451 229 S N 0.376 116.051 115.700 -0.042 0.000 2.523 229 S HA 0.563 5.033 4.470 0.000 0.000 0.275 229 S C 0.383 174.938 174.600 -0.075 0.000 1.281 229 S CA 0.617 58.777 58.200 -0.066 0.000 1.050 229 S CB 0.027 63.200 63.200 -0.046 0.000 0.937 229 S HN 0.708 nan 8.310 nan 0.000 0.492 230 G N 2.186 110.913 108.800 -0.122 0.000 2.582 230 G HA2 -0.007 3.953 3.960 0.000 0.000 0.222 230 G HA3 -0.007 3.953 3.960 0.000 0.000 0.222 230 G C -0.570 174.283 174.900 -0.079 0.000 1.311 230 G CA -0.366 44.676 45.100 -0.097 0.000 0.915 230 G HN 1.922 nan 8.290 nan 0.000 0.528 231 V N -3.447 116.452 119.914 -0.026 0.000 3.102 231 V HA 0.917 5.037 4.120 0.000 0.000 0.312 231 V C 0.551 176.659 176.094 0.024 0.000 1.135 231 V CA -0.048 62.244 62.300 -0.013 0.000 1.022 231 V CB 1.530 33.328 31.823 -0.041 0.000 1.056 231 V HN 1.679 nan 8.190 nan 0.000 0.436 232 S N 1.156 116.857 115.700 0.002 0.000 2.549 232 S HA 0.458 4.928 4.470 0.000 0.000 0.283 232 S C -0.095 174.453 174.600 -0.086 0.000 1.320 232 S CA -0.269 57.876 58.200 -0.091 0.000 1.058 232 S CB 0.929 64.063 63.200 -0.111 0.000 0.882 232 S HN 0.861 nan 8.310 nan 0.000 0.498 233 V N 6.728 126.504 119.914 -0.230 0.000 2.315 233 V HA 0.202 4.322 4.120 0.000 0.000 0.265 233 V C -1.910 173.937 176.094 -0.412 0.000 1.019 233 V CA -1.421 60.769 62.300 -0.183 0.000 0.824 233 V CB 0.858 32.591 31.823 -0.150 0.000 1.072 233 V HN 0.594 nan 8.190 nan 0.000 0.448 234 P HA -0.210 nan 4.420 nan 0.000 0.216 234 P C 1.740 178.926 177.300 -0.189 0.000 1.153 234 P CA 1.413 64.116 63.100 -0.662 0.000 0.858 234 P CB 0.090 31.530 31.700 -0.433 0.000 0.789 235 R N 0.379 120.828 120.500 -0.085 0.000 2.189 235 R HA -0.064 4.276 4.340 0.000 0.000 0.223 235 R C 1.384 177.675 176.300 -0.016 0.000 1.092 235 R CA 1.436 57.538 56.100 0.004 0.000 0.989 235 R CB -0.919 29.399 30.300 0.031 0.000 0.876 235 R HN 0.218 nan 8.270 nan 0.000 0.457 236 E N 0.639 120.796 120.200 -0.071 0.000 2.474 236 E HA -0.001 4.350 4.350 0.000 0.000 0.195 236 E C -0.400 176.178 176.600 -0.037 0.000 1.039 236 E CA -0.202 56.165 56.400 -0.055 0.000 0.881 236 E CB 0.176 29.827 29.700 -0.082 0.000 0.970 236 E HN 0.300 nan 8.360 nan 0.000 0.486 237 N N 1.987 120.663 118.700 -0.040 0.000 2.735 237 N HA -0.174 4.566 4.740 0.000 0.000 0.248 237 N C -1.146 174.372 175.510 0.014 0.000 1.083 237 N CA 0.497 53.581 53.050 0.056 0.000 0.703 237 N CB -0.679 37.884 38.487 0.127 0.000 1.005 237 N HN 0.073 nan 8.380 nan 0.000 0.550 238 Q N 0.227 119.915 119.800 -0.186 0.000 2.509 238 Q HA 0.208 4.548 4.340 0.000 0.000 0.236 238 Q C -0.742 175.122 176.000 -0.228 0.000 1.073 238 Q CA -0.074 55.655 55.803 -0.124 0.000 0.867 238 Q CB -0.140 28.533 28.738 -0.109 0.000 1.181 238 Q HN 0.334 nan 8.270 nan 0.000 0.526 239 W N 2.627 123.937 121.300 0.017 0.000 2.314 239 W HA 0.364 5.024 4.660 0.000 0.000 0.310 239 W C 0.418 176.945 176.519 0.012 0.000 1.075 239 W CA -0.484 56.870 57.345 0.015 0.000 1.253 239 W CB 1.164 30.624 29.460 0.001 0.000 1.238 239 W HN 0.085 nan 8.180 nan 0.000 0.440 240 K N 2.015 122.537 120.400 0.203 0.000 2.208 240 K HA 0.384 4.705 4.320 0.000 0.000 0.247 240 K C -0.473 176.202 176.600 0.124 0.000 0.953 240 K CA -1.037 55.319 56.287 0.116 0.000 0.837 240 K CB 1.671 34.196 32.500 0.043 0.000 1.131 240 K HN 0.342 nan 8.250 nan 0.000 0.431 241 Q N 1.762 121.608 119.800 0.075 0.000 2.390 241 Q HA 0.172 4.513 4.340 0.000 0.000 0.249 241 Q C -0.589 175.401 176.000 -0.017 0.000 0.996 241 Q CA -0.389 55.451 55.803 0.062 0.000 0.899 241 Q CB 1.189 29.957 28.738 0.050 0.000 1.216 241 Q HN 0.631 nan 8.270 nan 0.000 0.465 242 T N -2.253 112.249 114.554 -0.086 0.000 2.916 242 T HA 0.613 4.963 4.350 0.000 0.000 0.292 242 T C 0.956 175.410 174.700 -0.410 0.000 1.064 242 T CA -0.329 61.655 62.100 -0.194 0.000 1.011 242 T CB 1.534 70.306 68.868 -0.161 0.000 1.152 242 T HN 0.381 nan 8.240 nan 0.000 0.510 243 A N 0.806 123.425 122.820 -0.335 0.000 1.917 243 A HA -0.001 4.319 4.320 0.000 0.000 0.219 243 A C 1.977 179.260 177.584 -0.502 0.000 1.182 243 A CA 2.403 54.227 52.037 -0.356 0.000 0.633 243 A CB -1.123 17.718 19.000 -0.264 0.000 0.819 243 A HN 1.658 nan 8.150 nan 0.000 0.448 244 V N -6.292 113.337 119.914 -0.475 0.000 3.253 244 V HA 0.299 4.419 4.120 0.000 0.000 0.320 244 V C 0.355 176.311 176.094 -0.230 0.000 1.442 244 V CA 0.281 62.369 62.300 -0.353 0.000 1.097 244 V CB -1.394 30.270 31.823 -0.266 0.000 1.008 244 V HN 0.649 nan 8.190 nan 0.000 0.463 245 H N 0.598 119.623 119.070 -0.075 0.000 2.770 245 H HA -0.150 4.407 4.556 0.000 0.000 0.309 245 H C 0.862 176.192 175.328 0.003 0.000 1.206 245 H CA 0.872 56.912 56.048 -0.013 0.000 1.147 245 H CB -1.845 27.918 29.762 0.001 0.000 1.422 245 H HN 0.910 nan 8.280 nan 0.000 0.420 246 S N 0.793 116.469 115.700 -0.040 0.000 2.600 246 S HA 0.425 4.895 4.470 0.000 0.000 0.265 246 S C 0.275 174.829 174.600 -0.078 0.000 1.325 246 S CA 0.166 58.279 58.200 -0.145 0.000 1.002 246 S CB 1.793 64.836 63.200 -0.263 0.000 0.921 246 S HN 0.733 nan 8.310 nan 0.000 0.554 247 H N -1.746 117.196 119.070 -0.212 0.000 3.064 247 H HA 0.654 5.210 4.556 0.000 0.000 0.352 247 H C -1.370 173.773 175.328 -0.309 0.000 1.260 247 H CA -1.076 54.843 56.048 -0.214 0.000 1.160 247 H CB -0.137 29.529 29.762 -0.160 0.000 1.879 247 H HN 0.447 nan 8.280 nan 0.000 0.544 248 F N 0.784 120.672 119.950 -0.105 0.000 2.234 248 F HA 0.185 4.713 4.527 0.000 0.000 0.292 248 F C 0.810 176.616 175.800 0.010 0.000 1.187 248 F CA 0.633 58.578 58.000 -0.092 0.000 1.128 248 F CB 0.291 39.246 39.000 -0.075 0.000 1.507 248 F HN 0.830 nan 8.300 nan 0.000 0.512 249 D N -0.718 119.827 120.400 0.242 0.000 2.945 249 D HA -0.166 4.474 4.640 0.000 0.000 0.225 249 D C -0.274 176.065 176.300 0.066 0.000 1.158 249 D CA 0.748 54.834 54.000 0.142 0.000 0.805 249 D CB -2.106 38.739 40.800 0.075 0.000 1.098 249 D HN 0.369 nan 8.370 nan 0.000 0.426 250 T N 0.565 115.118 114.554 -0.002 0.000 2.867 250 T HA 0.113 4.463 4.350 0.000 0.000 0.297 250 T C 0.937 175.606 174.700 -0.050 0.000 0.989 250 T CA -0.005 61.968 62.100 -0.211 0.000 1.159 250 T CB -0.017 68.383 68.868 -0.780 0.000 0.928 250 T HN 0.131 nan 8.240 nan 0.000 0.538 251 F N 1.972 122.038 119.950 0.194 0.000 3.084 251 F HA -0.247 4.280 4.527 0.000 0.000 0.286 251 F C 0.708 176.708 175.800 0.332 0.000 0.855 251 F CA -0.043 58.136 58.000 0.298 0.000 1.091 251 F CB -3.358 35.867 39.000 0.374 0.000 1.177 251 F HN 0.851 nan 8.300 nan 0.000 0.542 252 Y N -2.270 118.246 120.300 0.359 0.000 4.177 252 Y HA -0.245 4.305 4.550 0.000 0.000 0.227 252 Y C 0.971 177.007 175.900 0.228 0.000 1.154 252 Y CA 0.715 58.966 58.100 0.252 0.000 1.887 252 Y CB -1.904 36.682 38.460 0.210 0.000 1.594 252 Y HN 0.399 nan 8.280 nan 0.000 0.668 253 S N 0.617 116.510 115.700 0.321 0.000 2.423 253 S HA 0.316 4.786 4.470 0.000 0.000 0.317 253 S C 1.048 175.799 174.600 0.251 0.000 1.065 253 S CA -0.610 57.755 58.200 0.275 0.000 1.111 253 S CB 0.565 63.938 63.200 0.289 0.000 0.968 253 S HN 0.266 nan 8.310 nan 0.000 0.474 254 D N 3.939 124.462 120.400 0.205 0.000 2.160 254 D HA -0.171 4.470 4.640 0.000 0.000 0.189 254 D C 1.556 178.010 176.300 0.256 0.000 1.003 254 D CA 1.708 55.813 54.000 0.176 0.000 0.846 254 D CB 0.031 40.894 40.800 0.105 0.000 0.949 254 D HN 0.596 nan 8.370 nan 0.000 0.446 255 R N -0.934 119.732 120.500 0.277 0.000 2.320 255 R HA 0.014 4.354 4.340 0.000 0.000 0.211 255 R C 0.032 176.606 176.300 0.457 0.000 0.931 255 R CA -0.275 56.066 56.100 0.402 0.000 1.071 255 R CB 0.114 30.595 30.300 0.303 0.000 1.025 255 R HN 0.179 nan 8.270 nan 0.000 0.495 256 Y N 1.919 122.320 120.300 0.168 0.000 2.556 256 Y HA 0.139 4.689 4.550 0.000 0.000 0.352 256 Y C -0.578 175.205 175.900 -0.195 0.000 1.006 256 Y CA -1.927 56.168 58.100 -0.009 0.000 1.277 256 Y CB 0.102 38.541 38.460 -0.034 0.000 1.136 256 Y HN -0.076 nan 8.280 nan 0.000 0.523 257 L N 7.606 128.617 121.223 -0.353 0.000 2.257 257 L HA 0.547 4.887 4.340 0.000 0.000 0.290 257 L C -0.091 176.389 176.870 -0.649 0.000 1.044 257 L CA 0.151 54.513 54.840 -0.797 0.000 0.810 257 L CB 0.662 42.063 42.059 -1.097 0.000 1.193 257 L HN 0.712 nan 8.230 nan 0.000 0.425 258 T N 0.460 114.562 114.554 -0.753 0.000 2.812 258 T HA 0.637 4.987 4.350 0.000 0.000 0.294 258 T C -0.440 173.988 174.700 -0.453 0.000 1.159 258 T CA -0.613 61.175 62.100 -0.519 0.000 1.008 258 T CB 1.683 70.164 68.868 -0.645 0.000 1.289 258 T HN 0.566 nan 8.240 nan 0.000 0.514 259 T N -0.044 114.409 114.554 -0.168 0.000 2.886 259 T HA 0.552 4.902 4.350 0.000 0.000 0.292 259 T C 0.793 175.530 174.700 0.062 0.000 1.012 259 T CA -0.014 62.013 62.100 -0.120 0.000 0.982 259 T CB 1.391 70.140 68.868 -0.198 0.000 1.018 259 T HN 1.006 nan 8.240 nan 0.000 0.451 260 S N 3.723 119.470 115.700 0.078 0.000 2.540 260 S HA 0.238 4.708 4.470 0.000 0.000 0.218 260 S C 0.772 175.395 174.600 0.037 0.000 0.977 260 S CA -0.540 57.726 58.200 0.109 0.000 0.918 260 S CB 0.116 63.350 63.200 0.057 0.000 0.806 260 S HN 0.534 nan 8.310 nan 0.000 0.496 261 R N 2.038 122.554 120.500 0.028 0.000 4.390 261 R HA 0.380 4.720 4.340 0.000 0.000 0.229 261 R C 0.887 177.195 176.300 0.014 0.000 1.674 261 R CA -0.303 55.803 56.100 0.010 0.000 1.526 261 R CB -0.806 29.535 30.300 0.069 0.000 1.418 261 R HN 0.282 nan 8.270 nan 0.000 0.790 262 V N 0.726 120.653 119.914 0.022 0.000 2.407 262 V HA -0.288 3.832 4.120 0.000 0.000 0.248 262 V C 2.113 178.255 176.094 0.081 0.000 1.055 262 V CA 1.721 64.059 62.300 0.063 0.000 1.049 262 V CB -0.219 31.634 31.823 0.050 0.000 0.662 262 V HN 0.443 nan 8.190 nan 0.000 0.455 263 K N 0.831 121.227 120.400 -0.006 0.000 2.097 263 K HA -0.175 4.145 4.320 0.000 0.000 0.206 263 K C 2.438 179.042 176.600 0.007 0.000 1.049 263 K CA 1.757 58.033 56.287 -0.018 0.000 0.933 263 K CB -0.397 32.061 32.500 -0.070 0.000 0.717 263 K HN 0.648 nan 8.250 nan 0.000 0.442 264 S N 0.793 116.497 115.700 0.006 0.000 2.382 264 S HA -0.116 4.354 4.470 0.000 0.000 0.228 264 S C 2.156 176.716 174.600 -0.066 0.000 1.027 264 S CA 1.216 59.419 58.200 0.006 0.000 0.991 264 S CB -0.635 62.635 63.200 0.116 0.000 0.823 264 S HN 0.027 nan 8.310 nan 0.000 0.469 265 V N 2.447 122.305 119.914 -0.094 0.000 2.261 265 V HA -0.192 3.929 4.120 0.000 0.000 0.246 265 V C 2.759 178.681 176.094 -0.287 0.000 1.047 265 V CA 2.154 64.318 62.300 -0.226 0.000 1.015 265 V CB -1.041 30.614 31.823 -0.280 0.000 0.642 265 V HN 0.644 nan 8.190 nan 0.000 0.446 266 H N -0.055 118.921 119.070 -0.157 0.000 2.428 266 H HA -0.055 4.502 4.556 0.000 0.000 0.296 266 H C 2.282 177.539 175.328 -0.118 0.000 1.062 266 H CA 1.406 57.372 56.048 -0.137 0.000 1.350 266 H CB -0.046 29.702 29.762 -0.023 0.000 1.403 266 H HN 0.427 nan 8.280 nan 0.000 0.533 267 N N 1.038 119.735 118.700 -0.005 0.000 2.188 267 N HA -0.084 4.656 4.740 0.000 0.000 0.184 267 N C 2.076 177.544 175.510 -0.070 0.000 1.018 267 N CA 1.062 54.090 53.050 -0.037 0.000 0.858 267 N CB -0.330 38.128 38.487 -0.048 0.000 0.989 267 N HN 0.296 nan 8.380 nan 0.000 0.426 268 A N 0.574 123.321 122.820 -0.122 0.000 2.019 268 A HA -0.009 4.311 4.320 0.000 0.000 0.219 268 A C 2.121 179.600 177.584 -0.174 0.000 1.164 268 A CA 0.884 52.834 52.037 -0.145 0.000 0.644 268 A CB -0.444 18.443 19.000 -0.189 0.000 0.805 268 A HN 0.239 nan 8.150 nan 0.000 0.449 269 L N -0.807 120.258 121.223 -0.263 0.000 2.529 269 L HA 0.209 4.549 4.340 0.000 0.000 0.223 269 L C 1.371 178.167 176.870 -0.124 0.000 1.113 269 L CA -0.048 54.573 54.840 -0.365 0.000 0.861 269 L CB -0.314 41.165 42.059 -0.967 0.000 1.012 269 L HN 0.332 nan 8.230 nan 0.000 0.461 270 A N 0.470 123.286 122.820 -0.007 0.000 2.566 270 A HA 0.347 4.668 4.320 0.000 0.000 0.245 270 A C 1.437 179.062 177.584 0.068 0.000 1.056 270 A CA 0.896 52.992 52.037 0.099 0.000 0.757 270 A CB -0.339 18.700 19.000 0.065 0.000 0.979 270 A HN 0.588 nan 8.150 nan 0.000 0.508 271 G N 1.480 110.337 108.800 0.094 0.000 2.217 271 G HA2 -0.214 3.747 3.960 0.000 0.000 0.246 271 G HA3 -0.214 3.747 3.960 0.000 0.000 0.246 271 G C 0.098 175.012 174.900 0.024 0.000 0.990 271 G CA 0.262 45.396 45.100 0.057 0.000 0.627 271 G HN 0.888 nan 8.290 nan 0.000 0.522 272 I N 2.517 123.090 120.570 0.005 0.000 2.354 272 I HA 0.379 4.549 4.170 0.000 0.000 0.292 272 I C -2.160 174.019 176.117 0.103 0.000 0.989 272 I CA -2.498 58.760 61.300 -0.071 0.000 1.188 272 I CB 1.858 39.682 38.000 -0.293 0.000 1.342 272 I HN -0.169 nan 8.210 nan 0.000 0.457 273 P HA 0.050 nan 4.420 nan 0.000 0.263 273 P C -1.507 175.863 177.300 0.117 0.000 1.195 273 P CA 0.386 63.516 63.100 0.050 0.000 0.762 273 P CB 0.045 31.768 31.700 0.039 0.000 0.799 274 Y N -0.252 119.997 120.300 -0.085 0.000 2.552 274 Y HA 0.510 5.060 4.550 0.000 0.000 0.337 274 Y C 0.184 175.998 175.900 -0.142 0.000 1.094 274 Y CA -0.861 57.193 58.100 -0.077 0.000 1.028 274 Y CB 1.155 39.576 38.460 -0.065 0.000 1.321 274 Y HN 0.309 nan 8.280 nan 0.000 0.456 275 E N 0.623 120.735 120.200 -0.147 0.000 2.399 275 E HA 0.162 4.512 4.350 0.000 0.000 0.206 275 E C -0.579 175.709 176.600 -0.521 0.000 0.812 275 E CA -0.059 56.090 56.400 -0.420 0.000 1.138 275 E CB 0.632 30.052 29.700 -0.466 0.000 1.140 275 E HN 0.596 nan 8.360 nan 0.000 0.536 276 H N -0.246 118.984 119.070 0.267 0.000 2.768 276 H HA 0.476 5.033 4.556 0.000 0.000 0.371 276 H C -0.679 174.849 175.328 0.334 0.000 1.151 276 H CA -0.555 55.702 56.048 0.349 0.000 1.165 276 H CB 2.043 32.087 29.762 0.471 0.000 1.722 276 H HN -0.067 nan 8.280 nan 0.000 0.543 277 I N 3.195 124.014 120.570 0.415 0.000 2.465 277 I HA 0.332 4.503 4.170 0.000 0.000 0.291 277 I C -0.214 176.085 176.117 0.304 0.000 1.014 277 I CA -0.504 60.946 61.300 0.250 0.000 1.093 277 I CB 2.051 40.108 38.000 0.095 0.000 1.267 277 I HN 0.267 nan 8.210 nan 0.000 0.431 278 I N 6.865 127.553 120.570 0.197 0.000 2.382 278 I HA 0.436 4.606 4.170 0.000 0.000 0.286 278 I C -0.530 175.650 176.117 0.105 0.000 1.002 278 I CA -0.440 60.965 61.300 0.175 0.000 1.135 278 I CB 1.566 39.623 38.000 0.095 0.000 1.288 278 I HN 0.371 nan 8.210 nan 0.000 0.448 279 I N 7.012 127.635 120.570 0.088 0.000 2.336 279 I HA 0.368 4.538 4.170 0.000 0.000 0.292 279 I C -0.423 175.740 176.117 0.077 0.000 0.991 279 I CA -0.525 60.779 61.300 0.008 0.000 1.227 279 I CB 1.248 39.159 38.000 -0.149 0.000 1.366 279 I HN 0.312 nan 8.210 nan 0.000 0.466 280 L N 6.250 127.552 121.223 0.131 0.000 2.272 280 L HA 0.638 4.978 4.340 0.000 0.000 0.289 280 L C 0.274 177.236 176.870 0.155 0.000 1.032 280 L CA -0.583 54.367 54.840 0.183 0.000 0.810 280 L CB 1.492 43.714 42.059 0.272 0.000 1.205 280 L HN 0.654 nan 8.230 nan 0.000 0.422 281 A N 2.437 125.263 122.820 0.011 0.000 2.274 281 A HA 0.291 4.611 4.320 0.000 0.000 0.309 281 A C 0.110 177.531 177.584 -0.271 0.000 1.226 281 A CA -0.521 51.448 52.037 -0.114 0.000 0.853 281 A CB 0.355 19.278 19.000 -0.128 0.000 1.146 281 A HN 0.712 nan 8.150 nan 0.000 0.518 282 N N 2.108 120.482 118.700 -0.543 0.000 2.819 282 N HA 0.213 4.953 4.740 0.000 0.000 0.284 282 N C -0.379 174.970 175.510 -0.269 0.000 1.196 282 N CA 0.745 53.353 53.050 -0.736 0.000 1.114 282 N CB -0.240 37.474 38.487 -1.289 0.000 1.437 282 N HN 0.661 nan 8.380 nan 0.000 0.518 283 T N -0.109 114.359 114.554 -0.143 0.000 2.802 283 T HA 0.191 4.542 4.350 0.000 0.000 0.311 283 T C -0.599 174.163 174.700 0.104 0.000 1.405 283 T CA -0.656 61.464 62.100 0.033 0.000 1.016 283 T CB 0.708 69.617 68.868 0.068 0.000 1.352 283 T HN 0.369 nan 8.240 nan 0.000 0.498 284 D N 1.033 121.524 120.400 0.152 0.000 2.398 284 D HA 0.146 4.786 4.640 0.000 0.000 0.210 284 D C 1.071 177.517 176.300 0.244 0.000 1.094 284 D CA 0.105 54.220 54.000 0.191 0.000 0.839 284 D CB -0.423 40.456 40.800 0.132 0.000 0.963 284 D HN 0.475 nan 8.370 nan 0.000 0.506 285 V N -1.572 118.467 119.914 0.209 0.000 3.083 285 V HA 0.356 4.476 4.120 0.000 0.000 0.306 285 V C 0.060 176.357 176.094 0.339 0.000 1.077 285 V CA -1.141 61.295 62.300 0.226 0.000 1.073 285 V CB 0.602 32.418 31.823 -0.012 0.000 1.081 285 V HN 0.017 nan 8.190 nan 0.000 0.474 286 Y N 1.764 122.140 120.300 0.126 0.000 2.359 286 Y HA 0.624 5.174 4.550 0.000 0.000 0.330 286 Y C 0.615 176.598 175.900 0.139 0.000 1.143 286 Y CA 1.104 59.133 58.100 -0.119 0.000 1.318 286 Y CB 0.621 38.929 38.460 -0.253 0.000 1.234 286 Y HN 1.378 nan 8.280 nan 0.000 0.522 287 G N 1.386 109.954 108.800 -0.386 0.000 2.350 287 G HA2 0.523 4.484 3.960 0.000 0.000 0.305 287 G HA3 0.523 4.484 3.960 0.000 0.000 0.305 287 G C -0.769 174.019 174.900 -0.188 0.000 1.479 287 G CA -0.016 45.010 45.100 -0.124 0.000 0.949 287 G HN 1.556 nan 8.290 nan 0.000 0.651 288 G N -1.479 107.270 108.800 -0.086 0.000 2.302 288 G HA2 0.722 4.682 3.960 0.000 0.000 0.276 288 G HA3 0.722 4.682 3.960 0.000 0.000 0.276 288 G C 0.228 175.226 174.900 0.163 0.000 1.316 288 G CA 1.107 46.195 45.100 -0.021 0.000 0.988 288 G HN 2.891 nan 8.290 nan 0.000 0.479 289 G N -2.059 106.862 108.800 0.201 0.000 2.325 289 G HA2 0.765 4.725 3.960 0.000 0.000 0.297 289 G HA3 0.765 4.725 3.960 0.000 0.000 0.297 289 G C -0.450 174.609 174.900 0.264 0.000 1.448 289 G CA 0.739 46.011 45.100 0.287 0.000 0.838 289 G HN 2.219 nan 8.290 nan 0.000 0.579 290 G N -0.853 108.113 108.800 0.277 0.000 2.638 290 G HA2 0.718 4.679 3.960 0.000 0.000 0.302 290 G HA3 0.718 4.679 3.960 0.000 0.000 0.302 290 G C -1.157 173.843 174.900 0.166 0.000 1.365 290 G CA -0.639 44.610 45.100 0.248 0.000 0.987 290 G HN 0.728 nan 8.290 nan 0.000 0.495 291 I N 1.206 121.845 120.570 0.114 0.000 2.533 291 I HA 0.204 4.375 4.170 0.000 0.000 0.290 291 I C -0.774 175.510 176.117 0.278 0.000 1.056 291 I CA -1.139 60.258 61.300 0.162 0.000 1.057 291 I CB 2.522 40.579 38.000 0.095 0.000 1.240 291 I HN 0.581 nan 8.210 nan 0.000 0.423 292 Y N 7.591 128.052 120.300 0.268 0.000 2.852 292 Y HA -0.140 4.410 4.550 0.000 0.000 0.343 292 Y C 0.915 177.021 175.900 0.344 0.000 1.280 292 Y CA 0.283 58.569 58.100 0.309 0.000 1.604 292 Y CB -0.238 38.460 38.460 0.396 0.000 1.216 292 Y HN 0.689 nan 8.280 nan 0.000 0.541 293 N N 2.968 121.670 118.700 0.003 0.000 2.721 293 N HA -0.262 4.478 4.740 0.000 0.000 0.249 293 N C 0.463 176.077 175.510 0.173 0.000 1.072 293 N CA 1.235 54.309 53.050 0.040 0.000 0.710 293 N CB -1.261 37.111 38.487 -0.191 0.000 0.993 293 N HN 0.646 nan 8.380 nan 0.000 0.547 294 S N -1.240 114.565 115.700 0.175 0.000 3.226 294 S HA 0.483 4.953 4.470 0.000 0.000 0.195 294 S C -0.534 174.194 174.600 0.214 0.000 0.793 294 S CA 0.837 59.101 58.200 0.108 0.000 0.816 294 S CB 0.451 63.618 63.200 -0.054 0.000 0.847 294 S HN 0.427 nan 8.310 nan 0.000 0.630 295 Y N -0.898 119.525 120.300 0.205 0.000 2.765 295 Y HA 0.574 5.124 4.550 0.000 0.000 0.350 295 Y C -1.078 174.952 175.900 0.218 0.000 1.196 295 Y CA -1.119 57.097 58.100 0.193 0.000 1.119 295 Y CB 0.625 39.145 38.460 0.101 0.000 1.368 295 Y HN 0.009 nan 8.280 nan 0.000 0.463 296 T N 2.973 117.824 114.554 0.495 0.000 2.829 296 T HA 0.651 5.001 4.350 0.000 0.000 0.282 296 T C -1.644 173.316 174.700 0.433 0.000 0.990 296 T CA -0.426 61.927 62.100 0.420 0.000 1.028 296 T CB 1.024 70.127 68.868 0.392 0.000 0.951 296 T HN 0.750 nan 8.240 nan 0.000 0.460 297 L N 3.508 124.944 121.223 0.356 0.000 2.439 297 L HA 0.791 5.131 4.340 0.000 0.000 0.270 297 L C -0.601 176.336 176.870 0.110 0.000 0.972 297 L CA 0.063 55.015 54.840 0.185 0.000 0.836 297 L CB 2.121 44.255 42.059 0.125 0.000 1.255 297 L HN 0.668 nan 8.230 nan 0.000 0.404 298 T N 1.587 116.196 114.554 0.091 0.000 2.843 298 T HA 0.607 4.957 4.350 0.000 0.000 0.302 298 T C -1.003 173.749 174.700 0.087 0.000 1.232 298 T CA 0.059 62.205 62.100 0.077 0.000 1.009 298 T CB 1.379 70.319 68.868 0.120 0.000 1.254 298 T HN 0.812 nan 8.240 nan 0.000 0.504 299 T N 1.398 115.999 114.554 0.078 0.000 2.761 299 T HA 0.559 4.909 4.350 0.000 0.000 0.296 299 T C 1.458 176.212 174.700 0.091 0.000 0.934 299 T CA -0.094 62.046 62.100 0.066 0.000 1.091 299 T CB 1.055 69.997 68.868 0.123 0.000 0.896 299 T HN 0.700 nan 8.240 nan 0.000 0.515 300 A N 2.479 125.178 122.820 -0.201 0.000 1.969 300 A HA -0.014 4.306 4.320 0.000 0.000 0.218 300 A C 1.620 178.878 177.584 -0.544 0.000 1.169 300 A CA 1.030 52.694 52.037 -0.622 0.000 0.635 300 A CB -0.809 17.759 19.000 -0.721 0.000 0.810 300 A HN 1.032 nan 8.150 nan 0.000 0.445 301 H N -2.517 116.536 119.070 -0.029 0.000 2.542 301 H HA 0.153 4.709 4.556 0.000 0.000 0.283 301 H C 0.463 175.848 175.328 0.095 0.000 1.059 301 H CA -0.447 55.601 56.048 0.000 0.000 1.162 301 H CB 0.106 29.858 29.762 -0.018 0.000 1.539 301 H HN 0.548 nan 8.280 nan 0.000 0.543 302 H N 2.206 121.388 119.070 0.186 0.000 2.815 302 H HA 0.069 4.626 4.556 0.000 0.000 0.350 302 H C -2.175 173.289 175.328 0.227 0.000 1.080 302 H CA -1.558 54.620 56.048 0.216 0.000 1.433 302 H CB 1.004 30.926 29.762 0.265 0.000 1.432 302 H HN 0.146 nan 8.280 nan 0.000 0.592 306 K N 1.958 122.316 120.400 -0.070 0.000 2.001 306 K HA -0.101 4.219 4.320 0.000 0.000 0.214 306 K C -1.153 175.355 176.600 -0.154 0.000 1.050 306 K CA 2.476 58.673 56.287 -0.150 0.000 0.934 306 K CB -1.307 31.246 32.500 0.089 0.000 0.718 306 K HN 0.342 nan 8.250 nan 0.000 0.443 307 P HA -0.064 nan 4.420 nan 0.000 0.220 307 P C 1.495 178.733 177.300 -0.103 0.000 1.152 307 P CA 1.012 64.096 63.100 -0.026 0.000 0.812 307 P CB 0.083 31.814 31.700 0.051 0.000 0.792 308 V N 0.593 120.457 119.914 -0.085 0.000 2.307 308 V HA -0.167 3.954 4.120 0.000 0.000 0.245 308 V C 2.744 178.785 176.094 -0.087 0.000 1.045 308 V CA 1.676 63.948 62.300 -0.047 0.000 1.024 308 V CB -1.205 30.619 31.823 0.001 0.000 0.651 308 V HN -0.034 nan 8.190 nan 0.000 0.449 309 V N -0.373 119.354 119.914 -0.312 0.000 2.469 309 V HA -0.205 3.915 4.120 0.000 0.000 0.251 309 V C 2.302 178.310 176.094 -0.143 0.000 1.064 309 V CA 2.232 64.360 62.300 -0.287 0.000 1.066 309 V CB 0.166 31.603 31.823 -0.643 0.000 0.667 309 V HN 0.396 nan 8.190 nan 0.000 0.461 310 V N -0.312 119.472 119.914 -0.216 0.000 2.379 310 V HA -0.218 3.902 4.120 0.000 0.000 0.245 310 V C 2.294 178.386 176.094 -0.004 0.000 1.044 310 V CA 2.261 64.445 62.300 -0.194 0.000 1.036 310 V CB -0.891 30.608 31.823 -0.541 0.000 0.664 310 V HN 0.858 nan 8.190 nan 0.000 0.453 311 H N 0.659 119.645 119.070 -0.140 0.000 2.319 311 H HA -0.174 4.382 4.556 0.000 0.000 0.299 311 H C 2.288 177.613 175.328 -0.004 0.000 1.092 311 H CA 2.111 58.110 56.048 -0.082 0.000 1.302 311 H CB 0.173 29.895 29.762 -0.066 0.000 1.373 311 H HN 0.342 nan 8.280 nan 0.000 0.497 312 E N -0.047 120.286 120.200 0.221 0.000 2.072 312 E HA -0.167 4.183 4.350 0.000 0.000 0.191 312 E C 2.109 178.875 176.600 0.277 0.000 0.985 312 E CA 0.682 57.261 56.400 0.298 0.000 0.801 312 E CB -0.651 29.235 29.700 0.309 0.000 0.750 312 E HN 0.492 nan 8.360 nan 0.000 0.452 313 F N 1.789 121.790 119.950 0.086 0.000 2.216 313 F HA -0.057 4.470 4.527 0.000 0.000 0.300 313 F C 2.195 178.111 175.800 0.194 0.000 1.085 313 F CA 1.377 59.447 58.000 0.116 0.000 1.326 313 F CB -0.519 38.452 39.000 -0.049 0.000 1.027 313 F HN 0.036 nan 8.300 nan 0.000 0.497 314 G N -0.670 108.222 108.800 0.153 0.000 2.440 314 G HA2 -0.280 3.681 3.960 0.000 0.000 0.218 314 G HA3 -0.280 3.681 3.960 0.000 0.000 0.218 314 G C 1.624 176.487 174.900 -0.062 0.000 1.154 314 G CA 1.222 46.343 45.100 0.034 0.000 0.767 314 G HN 0.404 nan 8.290 nan 0.000 0.552 315 H N 1.092 120.183 119.070 0.035 0.000 2.268 315 H HA -0.063 4.493 4.556 0.000 0.000 0.304 315 H C 3.134 178.566 175.328 0.174 0.000 1.064 315 H CA 1.832 57.931 56.048 0.086 0.000 1.316 315 H CB -0.824 29.009 29.762 0.119 0.000 1.386 315 H HN 0.505 nan 8.280 nan 0.000 0.496 316 S N 0.420 116.307 115.700 0.313 0.000 2.368 316 S HA -0.155 4.315 4.470 0.000 0.000 0.225 316 S C 2.139 176.877 174.600 0.230 0.000 1.030 316 S CA 1.381 59.755 58.200 0.290 0.000 0.999 316 S CB -0.624 62.754 63.200 0.296 0.000 0.844 316 S HN 0.345 nan 8.310 nan 0.000 0.459 317 F N 2.307 122.088 119.950 -0.283 0.000 2.343 317 F HA 0.437 4.964 4.527 0.000 0.000 0.286 317 F C 2.310 178.082 175.800 -0.047 0.000 1.057 317 F CA 0.753 58.498 58.000 -0.426 0.000 1.365 317 F CB -0.667 37.520 39.000 -1.355 0.000 1.114 317 F HN 0.252 nan 8.300 nan 0.000 0.545 318 G N -0.606 108.089 108.800 -0.174 0.000 2.484 318 G HA2 0.130 4.090 3.960 0.000 0.000 0.218 318 G HA3 0.130 4.090 3.960 0.000 0.000 0.218 318 G C 1.423 176.217 174.900 -0.176 0.000 1.130 318 G CA 0.460 45.428 45.100 -0.219 0.000 0.784 318 G HN 1.043 nan 8.290 nan 0.000 0.543 319 G N -0.442 108.342 108.800 -0.027 0.000 2.179 319 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 319 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 319 G C 0.352 175.193 174.900 -0.099 0.000 1.010 319 G CA 0.398 45.432 45.100 -0.109 0.000 0.736 319 G HN 0.521 nan 8.290 nan 0.000 0.513 320 L N -0.044 121.136 121.223 -0.071 0.000 2.436 320 L HA 0.624 4.964 4.340 0.000 0.000 0.265 320 L C 1.121 177.965 176.870 -0.042 0.000 1.168 320 L CA -0.132 54.631 54.840 -0.128 0.000 0.815 320 L CB 0.935 42.899 42.059 -0.158 0.000 1.109 320 L HN 0.324 nan 8.230 nan 0.000 0.462 321 A N 1.262 123.991 122.820 -0.151 0.000 2.252 321 A HA 0.342 4.662 4.320 0.000 0.000 0.305 321 A C -0.563 176.944 177.584 -0.128 0.000 1.097 321 A CA -0.717 51.250 52.037 -0.118 0.000 0.849 321 A CB 0.394 19.194 19.000 -0.333 0.000 1.142 321 A HN 0.693 nan 8.150 nan 0.000 0.499 322 D N 0.515 120.819 120.400 -0.159 0.000 2.390 322 D HA 0.158 4.798 4.640 0.000 0.000 0.249 322 D C 0.410 176.374 176.300 -0.559 0.000 1.144 322 D CA 0.346 54.114 54.000 -0.387 0.000 0.880 322 D CB 1.142 41.483 40.800 -0.765 0.000 1.182 322 D HN 0.614 nan 8.370 nan 0.000 0.451 323 E N 1.073 121.053 120.200 -0.365 0.000 2.474 323 E HA -0.021 4.329 4.350 0.000 0.000 0.195 323 E C -0.029 176.466 176.600 -0.174 0.000 1.039 323 E CA -0.179 56.068 56.400 -0.256 0.000 0.881 323 E CB 0.244 29.850 29.700 -0.158 0.000 0.970 323 E HN 0.515 nan 8.360 nan 0.000 0.486 324 Y N -0.782 119.397 120.300 -0.202 0.000 2.326 324 Y HA 0.215 4.765 4.550 0.000 0.000 0.333 324 Y C 0.426 176.179 175.900 -0.245 0.000 1.240 324 Y CA -1.189 56.717 58.100 -0.323 0.000 1.365 324 Y CB 0.092 38.230 38.460 -0.537 0.000 1.289 324 Y HN -0.106 nan 8.280 nan 0.000 0.548 325 F N -0.349 119.631 119.950 0.049 0.000 2.668 325 F HA 0.373 4.900 4.527 0.000 0.000 0.301 325 F C -0.618 175.298 175.800 0.192 0.000 1.106 325 F CA -1.719 56.304 58.000 0.037 0.000 1.289 325 F CB -1.236 37.764 39.000 0.001 0.000 1.006 325 F HN 0.431 nan 8.300 nan 0.000 0.535 326 Y N -0.585 119.840 120.300 0.208 0.000 2.320 326 Y HA 0.642 5.193 4.550 0.000 0.000 0.324 326 Y C 0.235 176.341 175.900 0.343 0.000 1.190 326 Y CA -1.664 56.547 58.100 0.184 0.000 1.215 326 Y CB -0.384 38.079 38.460 0.005 0.000 1.221 326 Y HN 0.134 nan 8.280 nan 0.000 0.486 327 D N 2.459 123.091 120.400 0.385 0.000 2.455 327 D HA 0.090 4.730 4.640 0.000 0.000 0.241 327 D C -0.522 175.915 176.300 0.228 0.000 1.138 327 D CA -0.208 53.945 54.000 0.255 0.000 0.877 327 D CB 0.409 41.303 40.800 0.157 0.000 1.187 327 D HN 0.748 nan 8.370 nan 0.000 0.451 328 N N 0.595 119.294 118.700 -0.002 0.000 2.443 328 N HA 0.414 5.154 4.740 0.000 0.000 0.295 328 N C 1.130 176.572 175.510 -0.113 0.000 1.076 328 N CA 0.372 53.377 53.050 -0.076 0.000 0.919 328 N CB 1.479 39.756 38.487 -0.351 0.000 1.176 328 N HN 0.547 nan 8.380 nan 0.000 0.487 329 D N 3.285 123.660 120.400 -0.041 0.000 2.087 329 D HA -0.024 4.616 4.640 0.000 0.000 0.192 329 D C 1.328 177.614 176.300 -0.024 0.000 0.993 329 D CA 2.239 56.235 54.000 -0.008 0.000 0.828 329 D CB -0.860 39.966 40.800 0.042 0.000 0.968 329 D HN 0.621 nan 8.370 nan 0.000 0.448 333 D N 1.756 122.106 120.400 -0.084 0.000 2.686 333 D HA -0.093 4.547 4.640 0.000 0.000 0.235 333 D C 1.314 177.548 176.300 -0.110 0.000 1.160 333 D CA 2.354 56.316 54.000 -0.064 0.000 0.645 333 D CB -2.234 38.530 40.800 -0.059 0.000 1.039 333 D HN 1.319 nan 8.370 nan 0.000 0.423 334 T N -2.171 112.279 114.554 -0.173 0.000 2.857 334 T HA 0.210 4.560 4.350 0.000 0.000 0.266 334 T C 0.617 174.950 174.700 -0.612 0.000 1.048 334 T CA 1.461 63.308 62.100 -0.421 0.000 1.139 334 T CB 0.042 68.588 68.868 -0.536 0.000 0.874 334 T HN 0.779 nan 8.240 nan 0.000 0.455 335 Y N 1.630 121.950 120.300 0.033 0.000 2.526 335 Y HA 0.433 4.984 4.550 0.000 0.000 0.328 335 Y C -2.708 173.190 175.900 -0.002 0.000 0.995 335 Y CA -3.725 54.374 58.100 -0.002 0.000 1.304 335 Y CB 0.551 38.989 38.460 -0.037 0.000 1.096 335 Y HN -0.021 nan 8.280 nan 0.000 0.499 336 P HA 0.096 nan 4.420 nan 0.000 0.265 336 P C 0.688 178.030 177.300 0.071 0.000 1.193 336 P CA 0.040 63.179 63.100 0.065 0.000 0.765 336 P CB 1.046 32.772 31.700 0.043 0.000 0.823 337 L N 1.797 123.048 121.223 0.048 0.000 2.376 337 L HA -0.085 4.255 4.340 0.000 0.000 0.219 337 L C 1.492 178.378 176.870 0.027 0.000 1.133 337 L CA 1.118 55.979 54.840 0.035 0.000 0.816 337 L CB -0.581 41.490 42.059 0.020 0.000 0.933 337 L HN 0.452 nan 8.230 nan 0.000 0.449 338 D N -0.677 119.737 120.400 0.023 0.000 2.328 338 D HA 0.040 4.680 4.640 0.000 0.000 0.221 338 D C 0.328 176.638 176.300 0.017 0.000 1.072 338 D CA 0.203 54.211 54.000 0.014 0.000 0.850 338 D CB 0.162 40.967 40.800 0.009 0.000 0.922 338 D HN 0.063 nan 8.370 nan 0.000 0.516 339 V N 0.593 120.525 119.914 0.030 0.000 2.604 339 V HA 0.240 4.360 4.120 0.000 0.000 0.305 339 V C -0.223 175.892 176.094 0.036 0.000 1.043 339 V CA -1.088 61.233 62.300 0.035 0.000 0.888 339 V CB 1.951 33.805 31.823 0.052 0.000 0.995 339 V HN -0.092 nan 8.190 nan 0.000 0.429 340 E N 6.351 126.564 120.200 0.022 0.000 2.257 340 E HA 0.323 4.673 4.350 0.000 0.000 0.278 340 E C -2.519 174.095 176.600 0.023 0.000 1.049 340 E CA -1.666 54.740 56.400 0.009 0.000 0.876 340 E CB 0.941 30.637 29.700 -0.006 0.000 1.035 340 E HN 0.403 nan 8.360 nan 0.000 0.419 341 P HA -0.043 nan 4.420 nan 0.000 0.269 341 P C 0.558 177.824 177.300 -0.056 0.000 1.215 341 P CA -0.096 62.970 63.100 -0.056 0.000 0.780 341 P CB 0.260 31.806 31.700 -0.256 0.000 0.898 342 W N 0.432 121.729 121.300 -0.005 0.000 2.584 342 W HA 0.080 4.740 4.660 0.000 0.000 0.264 342 W C -0.483 175.981 176.519 -0.092 0.000 1.264 342 W CA 0.006 57.310 57.345 -0.068 0.000 1.306 342 W CB -1.024 28.381 29.460 -0.093 0.000 1.110 342 W HN 0.286 nan 8.180 nan 0.000 0.606 343 E N 1.848 121.676 120.200 -0.619 0.000 2.384 343 E HA -0.048 4.302 4.350 0.000 0.000 0.266 343 E C 1.352 177.821 176.600 -0.220 0.000 1.012 343 E CA 0.196 56.270 56.400 -0.543 0.000 0.901 343 E CB 0.690 29.966 29.700 -0.708 0.000 0.967 343 E HN -0.040 nan 8.360 nan 0.000 0.435 344 Q N 1.838 121.557 119.800 -0.135 0.000 2.331 344 Q HA -0.062 4.279 4.340 0.000 0.000 0.203 344 Q C 0.632 176.665 176.000 0.054 0.000 0.944 344 Q CA 0.653 56.440 55.803 -0.027 0.000 0.892 344 Q CB 0.069 28.771 28.738 -0.061 0.000 0.983 344 Q HN 0.556 nan 8.270 nan 0.000 0.482 345 N N 0.500 119.162 118.700 -0.064 0.000 2.230 345 N HA 0.076 4.816 4.740 0.000 0.000 0.202 345 N C 0.501 175.946 175.510 -0.109 0.000 1.119 345 N CA -0.075 52.877 53.050 -0.163 0.000 0.851 345 N CB 0.416 38.773 38.487 -0.216 0.000 0.990 345 N HN 0.259 nan 8.380 nan 0.000 0.497 346 I N -4.359 116.258 120.570 0.078 0.000 2.865 346 I HA 0.700 4.870 4.170 0.000 0.000 0.302 346 I C -1.074 175.172 176.117 0.216 0.000 1.140 346 I CA -1.058 60.307 61.300 0.109 0.000 1.021 346 I CB 2.391 40.232 38.000 -0.265 0.000 1.233 346 I HN -0.131 nan 8.210 nan 0.000 0.427 347 S N 0.936 116.766 115.700 0.216 0.000 2.541 347 S HA 0.520 4.990 4.470 0.000 0.000 0.271 347 S C 0.187 174.845 174.600 0.098 0.000 1.133 347 S CA 0.077 58.324 58.200 0.079 0.000 0.876 347 S CB 1.827 65.007 63.200 -0.033 0.000 1.105 347 S HN 0.915 nan 8.310 nan 0.000 0.470 348 T N 0.593 115.171 114.554 0.040 0.000 3.086 348 T HA 0.324 4.674 4.350 0.000 0.000 0.250 348 T C 0.488 175.213 174.700 0.041 0.000 1.074 348 T CA -0.259 61.885 62.100 0.074 0.000 0.988 348 T CB -0.419 68.466 68.868 0.028 0.000 0.988 348 T HN 0.821 nan 8.240 nan 0.000 0.530 349 R N -0.111 120.348 120.500 -0.068 0.000 3.422 349 R HA -0.134 4.206 4.340 0.000 0.000 0.267 349 R C 0.492 176.737 176.300 -0.092 0.000 1.074 349 R CA 0.390 56.374 56.100 -0.192 0.000 0.718 349 R CB -2.390 27.659 30.300 -0.417 0.000 1.157 349 R HN 0.375 nan 8.270 nan 0.000 0.440 350 V N -0.408 119.481 119.914 -0.041 0.000 2.672 350 V HA 0.003 4.123 4.120 0.000 0.000 0.242 350 V C 0.999 177.076 176.094 -0.029 0.000 1.059 350 V CA 1.558 63.841 62.300 -0.030 0.000 1.081 350 V CB 0.057 31.872 31.823 -0.014 0.000 0.752 350 V HN 0.421 nan 8.190 nan 0.000 0.472 351 N N -0.584 118.101 118.700 -0.024 0.000 2.687 351 N HA 0.145 4.885 4.740 0.000 0.000 0.275 351 N C 0.161 175.645 175.510 -0.043 0.000 1.789 351 N CA -0.421 52.608 53.050 -0.035 0.000 0.806 351 N CB 0.177 38.638 38.487 -0.043 0.000 1.256 351 N HN 0.155 nan 8.380 nan 0.000 0.500 352 F N 1.899 121.717 119.950 -0.220 0.000 2.269 352 F HA 0.109 4.636 4.527 0.000 0.000 0.301 352 F C 1.939 177.569 175.800 -0.283 0.000 1.082 352 F CA 1.366 59.171 58.000 -0.325 0.000 1.360 352 F CB -0.047 38.718 39.000 -0.391 0.000 1.041 352 F HN 0.387 nan 8.300 nan 0.000 0.512 353 A N -0.581 122.091 122.820 -0.245 0.000 2.070 353 A HA -0.159 4.161 4.320 0.000 0.000 0.220 353 A C 2.266 179.689 177.584 -0.268 0.000 1.159 353 A CA 1.631 53.502 52.037 -0.278 0.000 0.656 353 A CB -1.200 17.712 19.000 -0.147 0.000 0.800 353 A HN 0.457 nan 8.150 nan 0.000 0.453 354 S N -1.555 114.011 115.700 -0.223 0.000 2.562 354 S HA 0.088 4.558 4.470 0.000 0.000 0.221 354 S C 1.285 175.770 174.600 -0.192 0.000 0.975 354 S CA 0.284 58.383 58.200 -0.168 0.000 0.918 354 S CB 0.109 63.243 63.200 -0.111 0.000 0.772 354 S HN 0.382 nan 8.310 nan 0.000 0.531 355 K N 1.403 121.596 120.400 -0.344 0.000 4.324 355 K HA 0.306 4.626 4.320 0.000 0.000 0.228 355 K C 0.705 177.132 176.600 -0.288 0.000 1.063 355 K CA 0.094 56.203 56.287 -0.296 0.000 1.901 355 K CB -0.847 31.395 32.500 -0.430 0.000 2.896 355 K HN 0.597 nan 8.250 nan 0.000 0.708 356 W N 1.646 122.636 121.300 -0.516 0.000 3.067 356 W HA 0.457 5.117 4.660 0.000 0.000 0.417 356 W C 0.959 177.207 176.519 -0.451 0.000 1.029 356 W CA -0.685 56.453 57.345 -0.346 0.000 1.992 356 W CB 0.047 29.437 29.460 -0.117 0.000 1.122 356 W HN 0.361 nan 8.180 nan 0.000 0.681 357 K N 1.584 121.367 120.400 -1.028 0.000 2.074 357 K HA -0.240 4.080 4.320 0.000 0.000 0.209 357 K C 0.839 177.318 176.600 -0.202 0.000 1.048 357 K CA 1.980 57.861 56.287 -0.677 0.000 0.926 357 K CB -0.387 31.711 32.500 -0.670 0.000 0.713 357 K HN 0.348 nan 8.250 nan 0.000 0.444 361 P HA 0.304 nan 4.420 nan 0.000 0.269 361 P C -0.646 176.726 177.300 0.119 0.000 1.215 361 P CA -0.123 63.067 63.100 0.150 0.000 0.780 361 P CB 0.498 32.322 31.700 0.208 0.000 0.898 362 S N 1.231 116.982 115.700 0.086 0.000 2.575 362 S HA 0.301 4.771 4.470 0.000 0.000 0.295 362 S C 1.467 176.108 174.600 0.069 0.000 1.267 362 S CA 0.918 59.153 58.200 0.059 0.000 1.074 362 S CB -0.542 62.685 63.200 0.044 0.000 0.829 362 S HN 0.944 nan 8.310 nan 0.000 0.497 363 G N 1.898 110.721 108.800 0.039 0.000 2.153 363 G HA2 -0.170 3.790 3.960 0.000 0.000 0.252 363 G HA3 -0.170 3.790 3.960 0.000 0.000 0.252 363 G C 0.195 175.107 174.900 0.021 0.000 0.994 363 G CA -0.099 45.018 45.100 0.028 0.000 0.698 363 G HN 1.251 nan 8.290 nan 0.000 0.521 364 A N 1.032 123.850 122.820 -0.004 0.000 2.488 364 A HA 0.598 4.918 4.320 0.000 0.000 0.249 364 A C -0.769 176.647 177.584 -0.279 0.000 1.083 364 A CA -0.297 51.623 52.037 -0.195 0.000 0.768 364 A CB 0.235 19.106 19.000 -0.216 0.000 1.017 364 A HN 0.351 nan 8.150 nan 0.000 0.496 365 P HA 0.352 nan 4.420 nan 0.000 0.271 365 P C -0.871 176.233 177.300 -0.326 0.000 1.216 365 P CA 0.260 63.194 63.100 -0.276 0.000 0.776 365 P CB 0.623 32.186 31.700 -0.228 0.000 0.881 366 I N 4.320 124.729 120.570 -0.268 0.000 2.439 366 I HA 0.280 4.450 4.170 0.000 0.000 0.285 366 I C -1.657 174.315 176.117 -0.242 0.000 1.021 366 I CA -2.211 58.900 61.300 -0.315 0.000 1.091 366 I CB 1.693 39.460 38.000 -0.388 0.000 1.242 366 I HN 0.273 nan 8.210 nan 0.000 0.439 367 P HA 0.171 nan 4.420 nan 0.000 0.272 367 P C -0.444 176.710 177.300 -0.243 0.000 1.230 367 P CA -0.264 62.728 63.100 -0.179 0.000 0.788 367 P CB 0.480 32.186 31.700 0.010 0.000 0.949 368 T N 3.233 117.559 114.554 -0.380 0.000 2.752 368 T HA 0.263 4.613 4.350 0.000 0.000 0.295 368 T C -2.177 172.376 174.700 -0.245 0.000 0.923 368 T CA -0.760 61.043 62.100 -0.496 0.000 1.112 368 T CB -0.233 68.058 68.868 -0.961 0.000 0.884 368 T HN 0.339 nan 8.240 nan 0.000 0.525 369 P HA 0.133 nan 4.420 nan 0.000 0.268 369 P C 1.318 178.699 177.300 0.135 0.000 1.204 369 P CA -0.422 62.694 63.100 0.027 0.000 0.768 369 P CB 0.291 32.005 31.700 0.024 0.000 0.842 370 I N 0.857 121.530 120.570 0.173 0.000 2.335 370 I HA -0.227 3.943 4.170 0.000 0.000 0.251 370 I C 1.730 177.872 176.117 0.042 0.000 1.129 370 I CA 1.708 63.114 61.300 0.177 0.000 1.402 370 I CB -1.020 37.077 38.000 0.161 0.000 1.069 370 I HN 0.201 nan 8.210 nan 0.000 0.424 371 A N 0.896 123.742 122.820 0.045 0.000 2.125 371 A HA -0.106 4.214 4.320 0.000 0.000 0.219 371 A C 1.918 179.534 177.584 0.054 0.000 1.156 371 A CA 1.394 53.444 52.037 0.023 0.000 0.671 371 A CB -0.440 18.577 19.000 0.029 0.000 0.794 371 A HN 0.568 nan 8.150 nan 0.000 0.459 372 E N -0.237 120.039 120.200 0.125 0.000 2.465 372 E HA -0.010 4.340 4.350 0.000 0.000 0.195 372 E C 1.396 178.160 176.600 0.272 0.000 1.028 372 E CA 0.453 56.970 56.400 0.196 0.000 0.899 372 E CB 0.034 29.908 29.700 0.290 0.000 1.032 372 E HN 0.926 nan 8.360 nan 0.000 0.468 373 K N 0.907 121.437 120.400 0.217 0.000 2.152 373 K HA -0.129 4.191 4.320 0.000 0.000 0.206 373 K C 1.668 178.373 176.600 0.174 0.000 1.048 373 K CA 1.133 57.571 56.287 0.252 0.000 0.933 373 K CB -0.028 32.463 32.500 -0.015 0.000 0.721 373 K HN -0.112 nan 8.250 nan 0.000 0.447 374 K N 0.960 121.410 120.400 0.082 0.000 2.155 374 K HA -0.002 4.318 4.320 0.000 0.000 0.203 374 K C 1.908 178.512 176.600 0.006 0.000 1.052 374 K CA 1.219 57.533 56.287 0.045 0.000 0.948 374 K CB 0.130 32.640 32.500 0.017 0.000 0.728 374 K HN 0.171 nan 8.250 nan 0.000 0.448 375 K N -0.420 119.954 120.400 -0.043 0.000 2.228 375 K HA -0.054 4.266 4.320 0.000 0.000 0.202 375 K C -0.139 176.177 176.600 -0.473 0.000 1.051 375 K CA 0.852 56.963 56.287 -0.292 0.000 0.960 375 K CB 0.265 32.513 32.500 -0.420 0.000 0.743 375 K HN 0.109 nan 8.250 nan 0.000 0.458 376 Y N 0.694 121.079 120.300 0.141 0.000 2.748 376 Y HA 0.185 4.735 4.550 0.000 0.000 0.359 376 Y C -1.878 174.168 175.900 0.243 0.000 1.030 376 Y CA -2.443 55.763 58.100 0.177 0.000 1.169 376 Y CB 1.029 39.585 38.460 0.159 0.000 1.127 376 Y HN -0.014 nan 8.280 nan 0.000 0.644 377 P HA -0.117 nan 4.420 nan 0.000 0.219 377 P C 0.115 177.555 177.300 0.234 0.000 1.146 377 P CA 1.103 64.328 63.100 0.209 0.000 0.808 377 P CB 0.698 32.482 31.700 0.140 0.000 0.779 378 V N -0.184 119.901 119.914 0.284 0.000 2.376 378 V HA 0.688 4.808 4.120 0.000 0.000 0.287 378 V C 0.635 176.952 176.094 0.372 0.000 1.015 378 V CA -0.280 62.183 62.300 0.273 0.000 0.834 378 V CB 1.208 33.152 31.823 0.203 0.000 1.001 378 V HN 0.153 nan 8.190 nan 0.000 0.428 379 G N 3.003 112.052 108.800 0.415 0.000 3.135 379 G HA2 0.653 4.613 3.960 0.000 0.000 0.278 379 G HA3 0.653 4.613 3.960 0.000 0.000 0.278 379 G C -1.304 173.733 174.900 0.228 0.000 1.302 379 G CA -0.578 44.596 45.100 0.124 0.000 0.880 379 G HN 0.408 nan 8.290 nan 0.000 0.574 380 V N 1.129 120.957 119.914 -0.142 0.000 2.266 380 V HA 0.294 4.414 4.120 0.000 0.000 0.266 380 V C -1.385 174.669 176.094 -0.067 0.000 1.036 380 V CA -0.616 61.688 62.300 0.006 0.000 0.828 380 V CB -0.192 31.430 31.823 -0.335 0.000 1.081 380 V HN 0.491 nan 8.190 nan 0.000 0.449 381 Y N 1.413 121.850 120.300 0.229 0.000 2.365 381 Y HA 0.339 4.889 4.550 0.000 0.000 0.340 381 Y C 0.889 176.857 175.900 0.114 0.000 1.016 381 Y CA -0.284 57.907 58.100 0.152 0.000 1.196 381 Y CB 0.848 39.377 38.460 0.116 0.000 1.167 381 Y HN 0.548 nan 8.280 nan 0.000 0.509 382 E N 2.528 122.802 120.200 0.124 0.000 2.324 382 E HA 0.423 4.774 4.350 0.000 0.000 0.271 382 E C -0.072 176.261 176.600 -0.445 0.000 1.028 382 E CA 0.267 56.519 56.400 -0.247 0.000 0.890 382 E CB 0.284 29.846 29.700 -0.230 0.000 1.004 382 E HN 0.917 nan 8.360 nan 0.000 0.431 383 G N 1.973 110.437 108.800 -0.561 0.000 3.326 383 G HA2 0.369 4.329 3.960 0.000 0.000 0.681 383 G HA3 0.369 4.329 3.960 0.000 0.000 0.681 383 G C -0.285 174.497 174.900 -0.197 0.000 1.255 383 G CA -0.642 44.041 45.100 -0.694 0.000 0.976 383 G HN 0.890 nan 8.290 nan 0.000 0.563 384 G N -0.588 108.178 108.800 -0.057 0.000 2.328 384 G HA2 0.671 4.631 3.960 0.000 0.000 0.299 384 G HA3 0.671 4.631 3.960 0.000 0.000 0.299 384 G C 1.022 175.767 174.900 -0.257 0.000 1.435 384 G CA 1.363 46.404 45.100 -0.098 0.000 0.865 384 G HN 2.640 nan 8.290 nan 0.000 0.601 385 G N -0.529 107.964 108.800 -0.512 0.000 2.341 385 G HA2 0.003 3.963 3.960 0.000 0.000 0.292 385 G HA3 0.003 3.963 3.960 0.000 0.000 0.292 385 G C 0.784 175.396 174.900 -0.479 0.000 1.021 385 G CA 1.442 46.120 45.100 -0.702 0.000 0.905 385 G HN 2.374 nan 8.290 nan 0.000 0.508 386 Y N -3.112 117.154 120.300 -0.055 0.000 4.841 386 Y HA -0.231 4.320 4.550 0.000 0.000 0.242 386 Y C 1.028 176.988 175.900 0.100 0.000 1.002 386 Y CA 0.595 58.710 58.100 0.024 0.000 2.011 386 Y CB -2.091 36.392 38.460 0.037 0.000 1.554 386 Y HN 0.738 nan 8.280 nan 0.000 0.618 387 S N -0.686 115.104 115.700 0.150 0.000 2.532 387 S HA 0.773 5.243 4.470 0.000 0.000 0.299 387 S C 0.907 175.540 174.600 0.054 0.000 1.105 387 S CA -0.380 57.886 58.200 0.110 0.000 1.018 387 S CB 1.916 65.141 63.200 0.043 0.000 1.021 387 S HN 0.385 nan 8.310 nan 0.000 0.483 388 A N 2.545 125.404 122.820 0.066 0.000 2.067 388 A HA 0.138 4.459 4.320 0.000 0.000 0.217 388 A C 0.691 178.119 177.584 -0.259 0.000 1.156 388 A CA 1.086 53.056 52.037 -0.112 0.000 0.683 388 A CB 0.066 19.097 19.000 0.051 0.000 0.808 388 A HN 0.520 nan 8.150 nan 0.000 0.455 389 K N -2.378 117.913 120.400 -0.182 0.000 2.426 389 K HA 0.493 4.813 4.320 0.000 0.000 0.251 389 K C 0.592 177.048 176.600 -0.240 0.000 0.941 389 K CA -0.051 56.100 56.287 -0.225 0.000 0.808 389 K CB 1.591 34.019 32.500 -0.120 0.000 1.265 389 K HN 0.568 nan 8.250 nan 0.000 0.432 390 G N 1.195 109.798 108.800 -0.329 0.000 2.267 390 G HA2 -0.258 3.703 3.960 0.000 0.000 0.257 390 G HA3 -0.258 3.703 3.960 0.000 0.000 0.257 390 G C 0.111 174.838 174.900 -0.288 0.000 0.998 390 G CA 0.192 45.165 45.100 -0.212 0.000 0.620 390 G HN 0.487 nan 8.290 nan 0.000 0.529 391 I N -0.039 120.242 120.570 -0.483 0.000 2.530 391 I HA 0.666 4.836 4.170 0.000 0.000 0.297 391 I C -0.473 175.271 176.117 -0.623 0.000 1.011 391 I CA -1.338 59.744 61.300 -0.364 0.000 1.107 391 I CB 1.699 39.564 38.000 -0.225 0.000 1.285 391 I HN 0.011 nan 8.210 nan 0.000 0.436 392 Y N 3.716 123.988 120.300 -0.046 0.000 2.499 392 Y HA 0.639 5.189 4.550 0.000 0.000 0.347 392 Y C -0.151 175.869 175.900 0.200 0.000 0.987 392 Y CA -0.967 57.160 58.100 0.045 0.000 1.044 392 Y CB 1.840 40.303 38.460 0.005 0.000 1.245 392 Y HN 0.494 nan 8.280 nan 0.000 0.461 393 R N 1.007 121.711 120.500 0.341 0.000 2.854 393 R HA 0.627 4.967 4.340 0.000 0.000 0.271 393 R C -2.847 173.535 176.300 0.136 0.000 0.996 393 R CA -2.168 54.018 56.100 0.144 0.000 0.961 393 R CB 2.063 32.358 30.300 -0.008 0.000 1.182 393 R HN 0.239 nan 8.270 nan 0.000 0.479 394 P HA 0.151 nan 4.420 nan 0.000 0.240 394 P C -0.665 176.628 177.300 -0.012 0.000 1.190 394 P CA 0.561 63.327 63.100 -0.556 0.000 0.781 394 P CB 0.677 31.584 31.700 -1.322 0.000 0.931 395 A N -1.939 120.856 122.820 -0.041 0.000 2.594 395 A HA 0.402 4.723 4.320 0.000 0.000 0.291 395 A C -0.052 177.172 177.584 -0.601 0.000 1.105 395 A CA -0.495 51.438 52.037 -0.174 0.000 0.694 395 A CB -0.094 18.814 19.000 -0.155 0.000 1.291 395 A HN -0.080 nan 8.150 nan 0.000 0.410 396 Y N 0.697 120.363 120.300 -1.056 0.000 2.207 396 Y HA -0.015 4.535 4.550 0.000 0.000 0.287 396 Y C 0.443 176.067 175.900 -0.460 0.000 1.156 396 Y CA 2.638 60.210 58.100 -0.880 0.000 1.182 396 Y CB 0.269 38.369 38.460 -0.601 0.000 0.979 396 Y HN 0.689 nan 8.280 nan 0.000 0.521 397 D N -1.749 118.267 120.400 -0.640 0.000 2.583 397 D HA 0.396 5.036 4.640 0.000 0.000 0.248 397 D C -1.692 174.017 176.300 -0.985 0.000 1.209 397 D CA -0.078 53.425 54.000 -0.828 0.000 0.848 397 D CB 2.024 42.303 40.800 -0.868 0.000 1.431 397 D HN 0.163 nan 8.370 nan 0.000 0.436 398 C N 1.451 120.302 119.300 -0.749 0.000 3.253 398 C HA 0.632 5.092 4.460 0.000 0.000 0.342 398 C C -0.502 174.477 174.990 -0.019 0.000 1.306 398 C CA -0.619 58.249 59.018 -0.250 0.000 1.207 398 C CB 1.054 28.703 27.740 -0.152 0.000 1.479 398 C HN 0.850 nan 8.230 nan 0.000 0.469 402 T N -1.305 113.286 114.554 0.061 0.000 2.906 402 T HA 0.426 4.776 4.350 0.000 0.000 0.295 402 T C 0.096 174.822 174.700 0.045 0.000 1.061 402 T CA -0.849 61.275 62.100 0.039 0.000 1.000 402 T CB 1.631 70.515 68.868 0.027 0.000 1.103 402 T HN 0.037 nan 8.240 nan 0.000 0.486 403 N N 0.582 119.287 118.700 0.009 0.000 2.409 403 N HA 0.008 4.748 4.740 0.000 0.000 0.179 403 N C 1.139 176.680 175.510 0.052 0.000 1.032 403 N CA 0.718 53.778 53.050 0.016 0.000 0.898 403 N CB -0.011 38.487 38.487 0.018 0.000 0.971 403 N HN 0.703 nan 8.380 nan 0.000 0.441 404 E N -0.623 119.616 120.200 0.064 0.000 2.385 404 E HA 0.008 4.358 4.350 0.000 0.000 0.194 404 E C -0.032 176.628 176.600 0.100 0.000 1.013 404 E CA -0.079 56.362 56.400 0.069 0.000 0.866 404 E CB -0.107 29.625 29.700 0.053 0.000 0.832 404 E HN 0.325 nan 8.360 nan 0.000 0.500 405 Y N 1.363 121.665 120.300 0.004 0.000 2.411 405 Y HA 0.089 4.639 4.550 0.000 0.000 0.333 405 Y C -1.705 174.210 175.900 0.024 0.000 1.186 405 Y CA -2.204 55.902 58.100 0.010 0.000 1.381 405 Y CB 0.919 39.375 38.460 -0.006 0.000 1.273 405 Y HN -0.066 nan 8.280 nan 0.000 0.546 406 P HA -0.034 nan 4.420 nan 0.000 0.229 406 P C -1.121 176.127 177.300 -0.086 0.000 1.160 406 P CA 1.016 63.957 63.100 -0.265 0.000 0.777 406 P CB 0.255 31.753 31.700 -0.336 0.000 0.814 407 E N -2.263 117.889 120.200 -0.079 0.000 2.454 407 E HA 0.292 4.642 4.350 0.000 0.000 0.279 407 E C -1.185 175.535 176.600 0.201 0.000 1.029 407 E CA -0.981 55.518 56.400 0.165 0.000 0.831 407 E CB 0.253 30.036 29.700 0.137 0.000 1.405 407 E HN -0.255 nan 8.360 nan 0.000 0.463 408 F N 1.343 121.450 119.950 0.262 0.000 2.471 408 F HA 0.164 4.691 4.527 0.000 0.000 0.353 408 F C 1.258 177.144 175.800 0.142 0.000 1.113 408 F CA -0.477 57.617 58.000 0.156 0.000 1.262 408 F CB 0.516 39.575 39.000 0.098 0.000 1.146 408 F HN 0.616 nan 8.300 nan 0.000 0.578 409 C N 3.367 122.820 119.300 0.255 0.000 2.705 409 C HA 0.205 4.665 4.460 0.000 0.000 0.382 409 C C -1.235 173.807 174.990 0.087 0.000 1.322 409 C CA -1.166 57.924 59.018 0.121 0.000 2.290 409 C CB 0.394 28.116 27.740 -0.031 0.000 2.650 409 C HN 0.697 nan 8.230 nan 0.000 0.695 410 P HA -0.082 nan 4.420 nan 0.000 0.218 410 P C 1.632 178.916 177.300 -0.026 0.000 1.148 410 P CA 1.179 64.297 63.100 0.031 0.000 0.822 410 P CB -0.071 31.653 31.700 0.040 0.000 0.784 411 V N -1.283 118.566 119.914 -0.108 0.000 2.488 411 V HA -0.202 3.919 4.120 0.000 0.000 0.246 411 V C 2.472 178.484 176.094 -0.137 0.000 1.046 411 V CA 1.609 63.812 62.300 -0.162 0.000 1.053 411 V CB -1.283 30.299 31.823 -0.402 0.000 0.679 411 V HN 0.199 nan 8.190 nan 0.000 0.458 412 C N -0.394 118.835 119.300 -0.118 0.000 2.446 412 C HA -0.163 4.297 4.460 0.000 0.000 0.277 412 C C 2.870 177.755 174.990 -0.175 0.000 1.275 412 C CA 0.926 59.873 59.018 -0.119 0.000 1.727 412 C CB -0.923 26.836 27.740 0.032 0.000 2.010 412 C HN 0.589 nan 8.230 nan 0.000 0.486 413 Q N 0.070 119.819 119.800 -0.084 0.000 2.084 413 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 413 Q C 2.466 178.405 176.000 -0.102 0.000 0.978 413 Q CA 1.382 57.127 55.803 -0.097 0.000 0.844 413 Q CB -0.322 28.425 28.738 0.014 0.000 0.898 413 Q HN 0.638 nan 8.270 nan 0.000 0.426 414 R N 0.473 120.934 120.500 -0.066 0.000 2.073 414 R HA -0.159 4.181 4.340 0.000 0.000 0.234 414 R C 2.203 178.456 176.300 -0.078 0.000 1.134 414 R CA 1.311 57.380 56.100 -0.051 0.000 0.952 414 R CB -0.279 30.005 30.300 -0.027 0.000 0.850 414 R HN 0.234 nan 8.270 nan 0.000 0.433 415 A N 1.069 123.825 122.820 -0.107 0.000 1.908 415 A HA -0.160 4.160 4.320 0.000 0.000 0.218 415 A C 2.162 179.652 177.584 -0.157 0.000 1.181 415 A CA 1.593 53.552 52.037 -0.131 0.000 0.627 415 A CB -0.507 18.405 19.000 -0.147 0.000 0.818 415 A HN 0.391 nan 8.150 nan 0.000 0.445 416 I N -1.153 119.299 120.570 -0.196 0.000 2.252 416 I HA -0.232 3.938 4.170 0.000 0.000 0.245 416 I C 2.745 178.809 176.117 -0.088 0.000 1.102 416 I CA 1.155 62.338 61.300 -0.196 0.000 1.385 416 I CB -0.362 37.386 38.000 -0.420 0.000 1.064 416 I HN 0.267 nan 8.210 nan 0.000 0.414 417 R N 0.524 120.972 120.500 -0.087 0.000 2.091 417 R HA -0.083 4.258 4.340 0.000 0.000 0.238 417 R C 1.328 177.643 176.300 0.025 0.000 1.136 417 R CA 0.898 56.993 56.100 -0.009 0.000 0.959 417 R CB -0.278 30.018 30.300 -0.007 0.000 0.856 417 R HN 0.351 nan 8.270 nan 0.000 0.437 421 E N 1.258 121.576 120.200 0.197 0.000 2.153 421 E HA -0.198 4.153 4.350 0.000 0.000 0.194 421 E C 1.771 178.514 176.600 0.238 0.000 0.988 421 E CA 1.915 58.422 56.400 0.177 0.000 0.811 421 E CB 0.023 29.800 29.700 0.128 0.000 0.746 421 E HN 0.478 nan 8.360 nan 0.000 0.466 422 F N -0.125 119.861 119.950 0.060 0.000 2.113 422 F HA -0.213 4.314 4.527 0.000 0.000 0.297 422 F C 1.658 177.615 175.800 0.261 0.000 1.103 422 F CA 1.349 59.379 58.000 0.050 0.000 1.248 422 F CB -0.118 38.729 39.000 -0.255 0.000 0.999 422 F HN -0.017 nan 8.300 nan 0.000 0.475 423 Y N 0.115 120.610 120.300 0.324 0.000 2.263 423 Y HA 0.093 4.643 4.550 0.000 0.000 0.292 423 Y C 0.652 176.623 175.900 0.119 0.000 1.130 423 Y CA 0.623 58.863 58.100 0.232 0.000 1.179 423 Y CB -0.706 37.971 38.460 0.361 0.000 0.998 423 Y HN -0.083 nan 8.280 nan 0.000 0.532 424 V N -2.364 117.707 119.914 0.262 0.000 2.841 424 V HA 0.572 4.692 4.120 0.000 0.000 0.310 424 V C -2.579 173.579 176.094 0.107 0.000 1.090 424 V CA -2.648 59.742 62.300 0.150 0.000 0.930 424 V CB 1.702 33.580 31.823 0.092 0.000 1.014 424 V HN -0.234 nan 8.190 nan 0.000 0.425 425 P HA 0.000 nan 4.420 nan 0.000 0.216 425 P CA 0.000 63.105 63.100 0.008 0.000 0.800 425 P CB 0.000 31.664 31.700 -0.059 0.000 0.726