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 3lx6_1_B DATA FIRST_RESID 76 DATA SEQUENCE PKPPEHHPHY AFRFIDLFAG IGGIRRGFES IGGQCVFTSE WNKHAVRTYK DATA SEQUENCE ANHYCDPATH HFNEDIRDIT LSHQEGVSDE AAAEHIRQHI PEHDVLLAGF DATA SEQUENCE PCQPFSLAXX XXXXXXXXXX XXACDTQGTL FFDVVRIIDA RRPAXFVLEN DATA SEQUENCE VKNLKSHDKG KTFRIIXQTL DELGYDVADA EDNGPDDPKI IDGKHFLPQH DATA SEQUENCE RERIVLVGFR RDLNLKADFT LRDISECFPA QRVTLAQLLD PXVEAKYIXT DATA SEQUENCE PVLWKYLYRY AKKXXXXXXX XXYGXVYPNN PQSVTRTLSA RYYKDGAEIL DATA SEQUENCE IDRGWDXATG EKDFDDPLNQ QHXPRRLTPR ECARLXGFEA PGEAKFRIPV DATA SEQUENCE SDTQAYRQFG NSVVVPVFAA VAKLLEPKIK QAVALRQ 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 76 P HA 0.000 nan 4.420 nan 0.000 0.216 76 P C 0.000 177.348 177.300 0.080 0.000 1.155 76 P CA 0.000 63.114 63.100 0.024 0.000 0.800 76 P CB 0.000 31.711 31.700 0.018 0.000 0.726 77 K N 1.724 122.111 120.400 -0.022 0.000 2.154 77 K HA 0.528 4.846 4.320 -0.003 0.000 0.264 77 K C -2.083 174.291 176.600 -0.377 0.000 1.008 77 K CA -1.387 54.814 56.287 -0.144 0.000 0.937 77 K CB 0.304 32.729 32.500 -0.125 0.000 1.002 77 K HN 0.339 nan 8.250 nan 0.000 0.469 78 P HA 0.120 nan 4.420 nan 0.000 0.272 78 P C -2.505 174.496 177.300 -0.498 0.000 1.223 78 P CA -1.144 61.252 63.100 -1.174 0.000 0.784 78 P CB -0.194 30.562 31.700 -1.573 0.000 0.923 79 P HA 0.045 nan 4.420 nan 0.000 0.271 79 P C 0.876 177.992 177.300 -0.307 0.000 1.238 79 P CA 0.214 63.128 63.100 -0.309 0.000 0.794 79 P CB 0.349 31.746 31.700 -0.505 0.000 0.959 80 E N -0.222 119.851 120.200 -0.212 0.000 2.358 80 E HA -0.142 4.206 4.350 -0.003 0.000 0.195 80 E C 1.527 178.077 176.600 -0.083 0.000 1.010 80 E CA 0.905 57.243 56.400 -0.103 0.000 0.856 80 E CB -0.377 29.309 29.700 -0.023 0.000 0.795 80 E HN 0.531 nan 8.360 nan 0.000 0.504 81 H N -1.905 117.116 119.070 -0.081 0.000 2.551 81 H HA 0.017 4.571 4.556 -0.003 0.000 0.266 81 H C 0.541 175.745 175.328 -0.205 0.000 0.964 81 H CA 0.120 56.095 56.048 -0.122 0.000 1.180 81 H CB -0.662 29.016 29.762 -0.139 0.000 1.408 81 H HN 0.160 nan 8.280 nan 0.000 0.563 82 H N 4.121 122.840 119.070 -0.585 0.000 3.064 82 H HA -0.005 4.549 4.556 -0.003 0.000 0.329 82 H C -1.574 173.686 175.328 -0.113 0.000 1.020 82 H CA -0.714 55.096 56.048 -0.396 0.000 1.402 82 H CB 1.386 30.994 29.762 -0.256 0.000 1.379 82 H HN 0.247 nan 8.280 nan 0.000 0.594 83 P HA 0.099 nan 4.420 nan 0.000 0.261 83 P C -0.439 176.726 177.300 -0.226 0.000 1.352 83 P CA 0.177 62.919 63.100 -0.598 0.000 0.891 83 P CB 0.132 31.448 31.700 -0.640 0.000 1.383 84 H N 0.423 119.429 119.070 -0.106 0.000 2.640 84 H HA 0.269 4.823 4.556 -0.003 0.000 0.297 84 H C -0.580 174.751 175.328 0.005 0.000 1.073 84 H CA -0.152 55.910 56.048 0.023 0.000 1.305 84 H CB 0.371 30.137 29.762 0.007 0.000 1.404 84 H HN 0.107 nan 8.280 nan 0.000 0.459 85 Y N -0.181 120.247 120.300 0.213 0.000 2.485 85 Y HA 0.314 4.862 4.550 -0.003 0.000 0.345 85 Y C 1.098 177.082 175.900 0.139 0.000 0.998 85 Y CA -0.836 57.373 58.100 0.183 0.000 1.059 85 Y CB 1.773 40.312 38.460 0.132 0.000 1.234 85 Y HN 0.653 nan 8.280 nan 0.000 0.461 86 A N 2.925 125.905 122.820 0.265 0.000 1.968 86 A HA 0.092 4.410 4.320 -0.003 0.000 0.217 86 A C 0.046 177.916 177.584 0.477 0.000 1.169 86 A CA 1.506 53.741 52.037 0.330 0.000 0.638 86 A CB -0.504 18.728 19.000 0.386 0.000 0.812 86 A HN 0.738 nan 8.150 nan 0.000 0.446 87 F N -4.242 115.879 119.950 0.284 0.000 3.052 87 F HA 0.747 5.272 4.527 -0.003 0.000 0.323 87 F C -0.881 175.088 175.800 0.282 0.000 1.178 87 F CA -1.681 56.474 58.000 0.258 0.000 0.892 87 F CB 0.814 39.967 39.000 0.255 0.000 1.416 87 F HN -0.187 nan 8.300 nan 0.000 0.488 88 R N 0.767 121.501 120.500 0.391 0.000 2.750 88 R HA 0.783 5.121 4.340 -0.003 0.000 0.281 88 R C -1.810 174.776 176.300 0.477 0.000 0.972 88 R CA -0.807 55.416 56.100 0.204 0.000 0.912 88 R CB 2.469 32.853 30.300 0.140 0.000 1.187 88 R HN 0.722 nan 8.270 nan 0.000 0.464 89 F N 0.844 120.903 119.950 0.181 0.000 2.654 89 F HA 0.641 5.167 4.527 -0.003 0.000 0.308 89 F C -0.946 174.846 175.800 -0.015 0.000 1.108 89 F CA -1.431 56.672 58.000 0.173 0.000 0.957 89 F CB 1.103 40.256 39.000 0.256 0.000 1.309 89 F HN 0.460 nan 8.300 nan 0.000 0.446 90 I N -0.191 120.367 120.570 -0.021 0.000 3.100 90 I HA 0.802 4.970 4.170 -0.003 0.000 0.312 90 I C -1.516 174.664 176.117 0.106 0.000 1.063 90 I CA -0.651 60.578 61.300 -0.117 0.000 1.031 90 I CB 2.168 39.968 38.000 -0.332 0.000 1.243 90 I HN 0.712 nan 8.210 nan 0.000 0.483 91 D N 3.389 123.822 120.400 0.055 0.000 2.330 91 D HA 0.411 5.049 4.640 -0.003 0.000 0.249 91 D C -1.147 175.146 176.300 -0.011 0.000 1.306 91 D CA -0.282 53.768 54.000 0.083 0.000 0.956 91 D CB 0.764 41.658 40.800 0.157 0.000 1.261 91 D HN 0.573 nan 8.370 nan 0.000 0.544 92 L N 2.598 123.835 121.223 0.023 0.000 2.375 92 L HA 0.454 4.792 4.340 -0.003 0.000 0.271 92 L C 0.467 177.397 176.870 0.100 0.000 1.107 92 L CA -1.091 53.733 54.840 -0.028 0.000 0.806 92 L CB 0.380 42.471 42.059 0.053 0.000 1.146 92 L HN 0.357 nan 8.230 nan 0.000 0.447 93 F N 0.580 120.568 119.950 0.063 0.000 2.729 93 F HA -0.302 4.223 4.527 -0.003 0.000 0.208 93 F C 1.502 177.345 175.800 0.070 0.000 1.040 93 F CA 0.600 58.656 58.000 0.093 0.000 0.844 93 F CB -1.327 37.755 39.000 0.137 0.000 0.704 93 F HN 0.635 nan 8.300 nan 0.000 0.849 94 A N 0.457 123.337 122.820 0.099 0.000 2.015 94 A HA 0.311 4.629 4.320 -0.003 0.000 0.219 94 A C 2.362 180.059 177.584 0.188 0.000 1.163 94 A CA 1.474 53.580 52.037 0.116 0.000 0.646 94 A CB -0.859 18.137 19.000 -0.005 0.000 0.806 94 A HN 1.629 nan 8.150 nan 0.000 0.448 95 G N 0.334 109.218 108.800 0.140 0.000 2.629 95 G HA2 -0.401 3.557 3.960 -0.003 0.000 0.313 95 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.313 95 G C 0.909 175.953 174.900 0.241 0.000 1.217 95 G CA 1.103 46.288 45.100 0.141 0.000 0.994 95 G HN 1.347 nan 8.290 nan 0.000 0.549 96 I N -0.617 120.133 120.570 0.300 0.000 3.875 96 I HA 0.547 4.715 4.170 -0.003 0.000 0.329 96 I C 1.381 177.894 176.117 0.659 0.000 1.295 96 I CA 0.768 62.345 61.300 0.461 0.000 1.129 96 I CB -0.065 38.036 38.000 0.167 0.000 1.008 96 I HN 2.154 nan 8.210 nan 0.000 0.413 97 G N 1.589 110.739 108.800 0.583 0.000 2.270 97 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.224 97 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.224 97 G C 0.754 175.860 174.900 0.344 0.000 1.079 97 G CA -0.083 45.253 45.100 0.393 0.000 0.807 97 G HN 0.587 nan 8.290 nan 0.000 0.492 98 G N -0.063 108.993 108.800 0.427 0.000 2.422 98 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.218 98 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.218 98 G C 1.757 176.677 174.900 0.032 0.000 1.146 98 G CA 1.413 46.640 45.100 0.212 0.000 0.769 98 G HN 0.671 nan 8.290 nan 0.000 0.547 99 I N -0.052 120.508 120.570 -0.016 0.000 2.333 99 I HA -0.029 4.139 4.170 -0.003 0.000 0.246 99 I C 2.720 178.889 176.117 0.086 0.000 1.106 99 I CA 0.844 62.082 61.300 -0.104 0.000 1.411 99 I CB -0.253 37.546 38.000 -0.334 0.000 1.082 99 I HN 0.092 nan 8.210 nan 0.000 0.420 100 R N 1.540 122.091 120.500 0.085 0.000 2.113 100 R HA -0.230 4.108 4.340 -0.003 0.000 0.244 100 R C 2.413 178.781 176.300 0.114 0.000 1.142 100 R CA 1.842 58.019 56.100 0.128 0.000 0.953 100 R CB -0.221 30.160 30.300 0.135 0.000 0.860 100 R HN 0.262 nan 8.270 nan 0.000 0.438 101 R N -0.579 119.972 120.500 0.086 0.000 2.120 101 R HA -0.078 4.260 4.340 -0.003 0.000 0.234 101 R C 2.371 178.720 176.300 0.081 0.000 1.123 101 R CA 1.149 57.313 56.100 0.108 0.000 0.975 101 R CB -0.479 29.866 30.300 0.074 0.000 0.866 101 R HN 0.480 nan 8.270 nan 0.000 0.446 102 G N 0.560 109.416 108.800 0.094 0.000 2.491 102 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.218 102 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.218 102 G C 1.095 175.937 174.900 -0.096 0.000 1.180 102 G CA 0.818 45.926 45.100 0.014 0.000 0.774 102 G HN 0.265 nan 8.290 nan 0.000 0.562 103 F N 0.714 120.607 119.950 -0.094 0.000 2.664 103 F HA 0.224 4.749 4.527 -0.003 0.000 0.296 103 F C 2.604 178.418 175.800 0.023 0.000 1.125 103 F CA 0.431 58.379 58.000 -0.087 0.000 1.444 103 F CB 0.232 38.997 39.000 -0.390 0.000 1.114 103 F HN 0.146 nan 8.300 nan 0.000 0.576 104 E N 0.348 120.667 120.200 0.199 0.000 2.106 104 E HA -0.180 4.168 4.350 -0.003 0.000 0.192 104 E C 2.361 179.097 176.600 0.226 0.000 0.984 104 E CA 1.538 58.110 56.400 0.287 0.000 0.806 104 E CB -0.220 29.664 29.700 0.306 0.000 0.750 104 E HN 0.403 nan 8.360 nan 0.000 0.458 105 S N 1.600 117.383 115.700 0.139 0.000 2.400 105 S HA -0.160 4.308 4.470 -0.003 0.000 0.232 105 S C 2.100 176.747 174.600 0.078 0.000 1.025 105 S CA 1.221 59.476 58.200 0.092 0.000 0.993 105 S CB -0.729 62.490 63.200 0.032 0.000 0.808 105 S HN 0.461 nan 8.310 nan 0.000 0.478 106 I N -2.671 117.968 120.570 0.115 0.000 3.793 106 I HA 0.547 4.715 4.170 -0.003 0.000 0.315 106 I C 1.328 177.557 176.117 0.187 0.000 1.275 106 I CA 0.229 61.617 61.300 0.148 0.000 1.214 106 I CB -0.372 37.725 38.000 0.162 0.000 1.018 106 I HN 0.405 nan 8.210 nan 0.000 0.439 107 G N 1.172 110.042 108.800 0.116 0.000 2.138 107 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.193 107 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.193 107 G C 0.486 175.417 174.900 0.052 0.000 0.998 107 G CA -0.379 44.691 45.100 -0.050 0.000 0.668 107 G HN 0.815 nan 8.290 nan 0.000 0.516 108 G N -0.597 108.122 108.800 -0.135 0.000 2.483 108 G HA2 0.479 4.437 3.960 -0.003 0.000 0.248 108 G HA3 0.479 4.437 3.960 -0.003 0.000 0.248 108 G C 0.017 174.984 174.900 0.112 0.000 1.248 108 G CA 0.263 44.879 45.100 -0.808 0.000 0.838 108 G HN 0.514 nan 8.290 nan 0.000 0.566 109 Q N 0.739 120.451 119.800 -0.146 0.000 2.347 109 Q HA 0.300 4.638 4.340 -0.003 0.000 0.262 109 Q C -0.572 175.024 176.000 -0.673 0.000 0.980 109 Q CA -0.767 54.798 55.803 -0.397 0.000 0.867 109 Q CB 1.168 29.511 28.738 -0.658 0.000 1.242 109 Q HN 0.549 nan 8.270 nan 0.000 0.453 110 C N 5.349 124.144 119.300 -0.841 0.000 2.464 110 C HA 0.310 4.768 4.460 -0.003 0.000 0.370 110 C C 1.434 176.190 174.990 -0.391 0.000 1.267 110 C CA -0.307 58.045 59.018 -1.110 0.000 1.781 110 C CB -0.798 26.460 27.740 -0.803 0.000 2.431 110 C HN 0.789 nan 8.230 nan 0.000 0.556 111 V N 3.645 123.362 119.914 -0.329 0.000 3.660 111 V HA 0.451 4.569 4.120 -0.003 0.000 0.276 111 V C 0.034 175.997 176.094 -0.219 0.000 1.317 111 V CA 0.136 62.350 62.300 -0.142 0.000 1.097 111 V CB -0.815 30.950 31.823 -0.096 0.000 0.863 111 V HN 0.736 nan 8.190 nan 0.000 0.438 112 F N -0.265 119.366 119.950 -0.532 0.000 2.672 112 F HA 0.676 5.201 4.527 -0.003 0.000 0.311 112 F C -1.132 174.328 175.800 -0.566 0.000 1.113 112 F CA -0.054 57.476 58.000 -0.783 0.000 0.996 112 F CB 1.777 40.399 39.000 -0.631 0.000 1.286 112 F HN -0.142 nan 8.300 nan 0.000 0.441 113 T N 3.358 117.031 114.554 -1.468 0.000 2.971 113 T HA 0.523 4.871 4.350 -0.003 0.000 0.304 113 T C -1.543 172.541 174.700 -1.027 0.000 1.038 113 T CA -0.780 60.752 62.100 -0.947 0.000 1.007 113 T CB 1.633 70.052 68.868 -0.747 0.000 1.055 113 T HN 0.593 nan 8.240 nan 0.000 0.451 114 S N 2.388 117.723 115.700 -0.609 0.000 2.605 114 S HA 0.686 5.154 4.470 -0.003 0.000 0.308 114 S C -1.440 172.972 174.600 -0.312 0.000 1.113 114 S CA -0.501 57.436 58.200 -0.438 0.000 1.049 114 S CB 0.990 63.997 63.200 -0.322 0.000 1.001 114 S HN 0.705 nan 8.310 nan 0.000 0.480 115 E N 3.896 123.981 120.200 -0.191 0.000 2.343 115 E HA 0.304 4.652 4.350 -0.003 0.000 0.286 115 E C -0.256 176.370 176.600 0.043 0.000 0.915 115 E CA -0.680 55.686 56.400 -0.058 0.000 0.784 115 E CB 0.242 29.883 29.700 -0.098 0.000 1.251 115 E HN 0.713 nan 8.360 nan 0.000 0.407 116 W N 5.741 127.026 121.300 -0.025 0.000 2.409 116 W HA 0.174 4.832 4.660 -0.003 0.000 0.299 116 W C 0.385 176.915 176.519 0.017 0.000 1.203 116 W CA 0.578 57.926 57.345 0.005 0.000 1.298 116 W CB 0.077 29.568 29.460 0.052 0.000 1.127 116 W HN 0.481 nan 8.180 nan 0.000 0.528 117 N N 2.508 120.734 118.700 -0.789 0.000 2.429 117 N HA -0.074 4.664 4.740 -0.003 0.000 0.271 117 N C 0.689 176.012 175.510 -0.311 0.000 1.272 117 N CA 0.587 53.150 53.050 -0.813 0.000 0.921 117 N CB 0.691 38.699 38.487 -0.800 0.000 1.128 117 N HN 0.376 nan 8.380 nan 0.000 0.481 118 K N 2.612 122.914 120.400 -0.164 0.000 2.365 118 K HA -0.066 4.252 4.320 -0.003 0.000 0.199 118 K C 0.855 177.377 176.600 -0.130 0.000 1.045 118 K CA 0.822 57.045 56.287 -0.107 0.000 0.962 118 K CB 0.157 32.601 32.500 -0.093 0.000 0.759 118 K HN 0.663 nan 8.250 nan 0.000 0.469 119 H N -0.936 118.007 119.070 -0.211 0.000 2.562 119 H HA 0.147 4.701 4.556 -0.003 0.000 0.267 119 H C 1.879 177.109 175.328 -0.165 0.000 0.959 119 H CA 0.407 56.350 56.048 -0.176 0.000 1.204 119 H CB 0.468 30.125 29.762 -0.175 0.000 1.430 119 H HN 0.180 nan 8.280 nan 0.000 0.545 120 A N 1.125 123.912 122.820 -0.055 0.000 1.878 120 A HA -0.043 4.275 4.320 -0.003 0.000 0.213 120 A C 2.600 180.184 177.584 -0.000 0.000 1.192 120 A CA 0.656 52.661 52.037 -0.053 0.000 0.619 120 A CB -0.734 18.215 19.000 -0.087 0.000 0.837 120 A HN 0.119 nan 8.150 nan 0.000 0.446 121 V N 0.758 120.631 119.914 -0.068 0.000 2.231 121 V HA -0.358 3.760 4.120 -0.003 0.000 0.250 121 V C 2.672 178.728 176.094 -0.063 0.000 1.058 121 V CA 2.598 64.840 62.300 -0.097 0.000 1.022 121 V CB -0.920 30.773 31.823 -0.217 0.000 0.640 121 V HN 0.704 nan 8.190 nan 0.000 0.445 122 R N -0.206 120.220 120.500 -0.123 0.000 2.112 122 R HA -0.241 4.097 4.340 -0.003 0.000 0.242 122 R C 2.315 178.569 176.300 -0.077 0.000 1.137 122 R CA 2.558 58.580 56.100 -0.130 0.000 0.944 122 R CB -0.729 29.467 30.300 -0.174 0.000 0.857 122 R HN 0.584 nan 8.270 nan 0.000 0.435 123 T N -0.098 114.423 114.554 -0.055 0.000 2.746 123 T HA -0.200 4.148 4.350 -0.003 0.000 0.267 123 T C 1.413 176.116 174.700 0.005 0.000 1.039 123 T CA 1.612 63.669 62.100 -0.072 0.000 1.142 123 T CB -0.458 68.366 68.868 -0.073 0.000 0.866 123 T HN 0.447 nan 8.240 nan 0.000 0.444 124 Y N 1.918 122.231 120.300 0.022 0.000 2.163 124 Y HA -0.125 4.423 4.550 -0.003 0.000 0.288 124 Y C 2.362 178.364 175.900 0.170 0.000 1.136 124 Y CA 1.309 59.537 58.100 0.214 0.000 1.147 124 Y CB -0.045 38.569 38.460 0.256 0.000 0.987 124 Y HN 0.047 nan 8.280 nan 0.000 0.509 125 K N 0.002 120.597 120.400 0.325 0.000 2.063 125 K HA -0.196 4.122 4.320 -0.003 0.000 0.208 125 K C 2.069 178.674 176.600 0.008 0.000 1.048 125 K CA 1.293 57.674 56.287 0.156 0.000 0.928 125 K CB -0.388 32.079 32.500 -0.055 0.000 0.713 125 K HN 0.391 nan 8.250 nan 0.000 0.442 126 A N 0.984 123.755 122.820 -0.081 0.000 2.235 126 A HA -0.037 4.281 4.320 -0.003 0.000 0.208 126 A C 1.352 178.787 177.584 -0.248 0.000 1.172 126 A CA 0.870 52.815 52.037 -0.154 0.000 0.786 126 A CB -0.079 18.813 19.000 -0.181 0.000 0.804 126 A HN 0.252 nan 8.150 nan 0.000 0.479 127 N N -1.356 117.154 118.700 -0.317 0.000 2.360 127 N HA 0.066 4.805 4.740 -0.003 0.000 0.211 127 N C -0.609 174.529 175.510 -0.621 0.000 1.147 127 N CA 0.177 52.905 53.050 -0.537 0.000 0.866 127 N CB 0.469 38.496 38.487 -0.767 0.000 1.206 127 N HN 0.501 nan 8.380 nan 0.000 0.478 128 H N -0.169 118.829 119.070 -0.120 0.000 2.489 128 H HA 0.138 4.692 4.556 -0.003 0.000 0.343 128 H C -0.961 174.355 175.328 -0.020 0.000 1.086 128 H CA -0.571 55.413 56.048 -0.107 0.000 1.198 128 H CB 1.250 30.805 29.762 -0.345 0.000 1.490 128 H HN 0.058 nan 8.280 nan 0.000 0.504 129 Y N 2.195 122.493 120.300 -0.004 0.000 2.605 129 Y HA 0.063 4.611 4.550 -0.003 0.000 0.336 129 Y C -0.292 175.537 175.900 -0.117 0.000 1.111 129 Y CA -0.284 57.784 58.100 -0.055 0.000 1.422 129 Y CB 0.200 38.617 38.460 -0.073 0.000 1.193 129 Y HN 0.534 nan 8.280 nan 0.000 0.526 130 C N 6.483 125.455 119.300 -0.546 0.000 3.003 130 C HA 0.149 4.607 4.460 -0.003 0.000 0.241 130 C C -0.422 174.303 174.990 -0.442 0.000 1.224 130 C CA -1.187 57.520 59.018 -0.518 0.000 1.560 130 C CB -1.101 26.533 27.740 -0.175 0.000 1.768 130 C HN 0.785 nan 8.230 nan 0.000 0.440 131 D N 2.881 122.932 120.400 -0.581 0.000 2.382 131 D HA 0.138 4.776 4.640 -0.003 0.000 0.259 131 D C -1.247 175.008 176.300 -0.076 0.000 1.224 131 D CA -1.334 52.455 54.000 -0.352 0.000 0.894 131 D CB 1.128 41.790 40.800 -0.231 0.000 1.127 131 D HN 0.205 nan 8.370 nan 0.000 0.487 132 P HA -0.134 nan 4.420 nan 0.000 0.220 132 P C 0.809 178.122 177.300 0.021 0.000 1.144 132 P CA 1.197 64.317 63.100 0.033 0.000 0.800 132 P CB 0.161 31.873 31.700 0.020 0.000 0.772 133 A N -0.837 121.989 122.820 0.011 0.000 2.014 133 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 133 A C 1.932 179.521 177.584 0.009 0.000 1.163 133 A CA 2.201 54.244 52.037 0.009 0.000 0.652 133 A CB -1.236 17.778 19.000 0.022 0.000 0.808 133 A HN 0.354 nan 8.150 nan 0.000 0.449 134 T N -5.337 109.230 114.554 0.023 0.000 2.986 134 T HA 0.229 4.577 4.350 -0.003 0.000 0.264 134 T C 0.325 175.061 174.700 0.060 0.000 0.964 134 T CA 0.078 62.191 62.100 0.021 0.000 0.895 134 T CB -0.151 68.713 68.868 -0.006 0.000 1.163 134 T HN 0.498 nan 8.240 nan 0.000 0.517 135 H N 1.654 120.704 119.070 -0.033 0.000 2.679 135 H HA 0.576 5.130 4.556 -0.003 0.000 0.367 135 H C -1.053 174.320 175.328 0.076 0.000 1.162 135 H CA -0.343 55.669 56.048 -0.061 0.000 1.181 135 H CB 2.046 31.683 29.762 -0.209 0.000 1.693 135 H HN 0.503 nan 8.280 nan 0.000 0.538 136 H N 1.699 120.253 119.070 -0.860 0.000 2.990 136 H HA 0.319 4.873 4.556 -0.003 0.000 0.336 136 H C -1.825 172.961 175.328 -0.902 0.000 1.306 136 H CA -0.883 54.846 56.048 -0.531 0.000 1.118 136 H CB 0.778 30.453 29.762 -0.145 0.000 1.856 136 H HN 0.317 nan 8.280 nan 0.000 0.538 137 F N 0.810 120.532 119.950 -0.380 0.000 2.507 137 F HA 0.346 4.871 4.527 -0.003 0.000 0.327 137 F C 0.715 176.271 175.800 -0.406 0.000 1.068 137 F CA -0.549 57.167 58.000 -0.472 0.000 0.965 137 F CB 1.870 40.738 39.000 -0.219 0.000 1.192 137 F HN 0.621 nan 8.300 nan 0.000 0.476 138 N N 1.373 119.881 118.700 -0.320 0.000 2.265 138 N HA 0.273 5.011 4.740 -0.003 0.000 0.300 138 N C -0.452 175.020 175.510 -0.063 0.000 1.148 138 N CA -0.336 52.654 53.050 -0.101 0.000 0.772 138 N CB 2.174 40.666 38.487 0.009 0.000 1.434 138 N HN 0.755 nan 8.380 nan 0.000 0.481 139 E N 0.356 120.558 120.200 0.003 0.000 2.067 139 E HA 0.004 4.352 4.350 -0.003 0.000 0.194 139 E C -0.587 176.051 176.600 0.063 0.000 0.950 139 E CA 0.274 56.691 56.400 0.028 0.000 0.872 139 E CB 0.107 29.836 29.700 0.049 0.000 0.877 139 E HN 0.539 nan 8.360 nan 0.000 0.470 140 D N 0.508 120.947 120.400 0.065 0.000 2.274 140 D HA 0.041 4.679 4.640 -0.003 0.000 0.239 140 D C 0.547 176.839 176.300 -0.013 0.000 1.104 140 D CA -0.266 53.759 54.000 0.042 0.000 0.840 140 D CB 1.471 42.300 40.800 0.049 0.000 1.100 140 D HN -0.044 nan 8.370 nan 0.000 0.477 141 I N 4.475 125.002 120.570 -0.072 0.000 2.423 141 I HA -0.191 3.977 4.170 -0.003 0.000 0.254 141 I C 1.889 177.948 176.117 -0.097 0.000 1.151 141 I CA 1.347 62.589 61.300 -0.096 0.000 1.421 141 I CB -0.040 37.844 38.000 -0.194 0.000 1.079 141 I HN 0.411 nan 8.210 nan 0.000 0.431 142 R N 0.035 120.454 120.500 -0.134 0.000 2.316 142 R HA -0.057 4.281 4.340 -0.003 0.000 0.202 142 R C 1.307 177.499 176.300 -0.179 0.000 1.029 142 R CA 0.894 56.835 56.100 -0.264 0.000 1.018 142 R CB -0.333 29.622 30.300 -0.574 0.000 0.888 142 R HN 0.453 nan 8.270 nan 0.000 0.471 143 D N 0.132 120.489 120.400 -0.070 0.000 2.346 143 D HA 0.042 4.680 4.640 -0.003 0.000 0.206 143 D C 1.568 177.788 176.300 -0.133 0.000 1.001 143 D CA 0.734 54.710 54.000 -0.039 0.000 0.871 143 D CB 0.400 41.215 40.800 0.024 0.000 0.943 143 D HN 0.240 nan 8.370 nan 0.000 0.518 144 I N 0.700 121.203 120.570 -0.111 0.000 2.628 144 I HA -0.146 4.022 4.170 -0.003 0.000 0.255 144 I C 2.608 178.604 176.117 -0.201 0.000 1.119 144 I CA 0.963 62.203 61.300 -0.100 0.000 1.448 144 I CB 0.034 38.033 38.000 -0.002 0.000 1.133 144 I HN -0.057 nan 8.210 nan 0.000 0.438 145 T N -1.212 113.227 114.554 -0.191 0.000 3.043 145 T HA 0.084 4.433 4.350 -0.003 0.000 0.263 145 T C 1.195 175.780 174.700 -0.191 0.000 1.094 145 T CA 0.151 62.132 62.100 -0.199 0.000 1.127 145 T CB -0.207 68.538 68.868 -0.205 0.000 0.905 145 T HN 0.282 nan 8.240 nan 0.000 0.490 146 L N 1.112 122.224 121.223 -0.184 0.000 4.089 146 L HA -0.264 4.074 4.340 -0.003 0.000 0.408 146 L C 1.902 178.838 176.870 0.110 0.000 1.184 146 L CA 0.237 55.045 54.840 -0.053 0.000 0.947 146 L CB -3.083 38.878 42.059 -0.162 0.000 2.066 146 L HN 0.541 nan 8.230 nan 0.000 0.851 147 S N -0.162 115.578 115.700 0.066 0.000 2.359 147 S HA -0.226 4.242 4.470 -0.003 0.000 0.223 147 S C 1.653 176.400 174.600 0.246 0.000 1.039 147 S CA 1.766 60.117 58.200 0.252 0.000 1.042 147 S CB -0.502 62.780 63.200 0.137 0.000 0.915 147 S HN 0.785 nan 8.310 nan 0.000 0.439 148 H N 0.716 119.817 119.070 0.052 0.000 2.546 148 H HA 0.398 4.953 4.556 -0.003 0.000 0.277 148 H C 1.109 176.432 175.328 -0.008 0.000 1.004 148 H CA 0.346 56.397 56.048 0.005 0.000 1.231 148 H CB -1.217 28.542 29.762 -0.006 0.000 1.382 148 H HN 0.443 nan 8.280 nan 0.000 0.580 149 Q N 0.311 120.238 119.800 0.211 0.000 2.584 149 Q HA 0.338 4.676 4.340 -0.003 0.000 0.218 149 Q C 1.675 177.684 176.000 0.016 0.000 1.079 149 Q CA 0.983 56.801 55.803 0.024 0.000 1.008 149 Q CB 0.507 29.263 28.738 0.029 0.000 1.267 149 Q HN 0.608 nan 8.270 nan 0.000 0.586 150 E N -0.704 119.489 120.200 -0.012 0.000 2.290 150 E HA 0.155 4.503 4.350 -0.003 0.000 0.199 150 E C 1.251 177.851 176.600 0.001 0.000 0.912 150 E CA 0.705 57.101 56.400 -0.007 0.000 0.924 150 E CB 0.013 29.702 29.700 -0.018 0.000 0.901 150 E HN 0.730 nan 8.360 nan 0.000 0.487 151 G N -0.036 108.764 108.800 -0.000 0.000 3.377 151 G HA2 0.410 4.368 3.960 -0.003 0.000 0.257 151 G HA3 0.410 4.368 3.960 -0.003 0.000 0.257 151 G C 0.018 174.925 174.900 0.011 0.000 1.038 151 G CA 0.287 45.389 45.100 0.004 0.000 0.809 151 G HN 0.280 nan 8.290 nan 0.000 0.526 152 V N 2.648 122.573 119.914 0.017 0.000 2.364 152 V HA 0.389 4.507 4.120 -0.003 0.000 0.272 152 V C 0.731 176.844 176.094 0.032 0.000 1.036 152 V CA -0.883 61.430 62.300 0.022 0.000 0.880 152 V CB 0.815 32.646 31.823 0.014 0.000 0.991 152 V HN 0.400 nan 8.190 nan 0.000 0.460 153 S N 2.895 118.612 115.700 0.029 0.000 2.593 153 S HA 0.121 4.589 4.470 -0.003 0.000 0.269 153 S C 0.915 175.536 174.600 0.036 0.000 1.334 153 S CA -0.509 57.711 58.200 0.032 0.000 1.015 153 S CB 0.839 64.054 63.200 0.024 0.000 0.912 153 S HN 0.695 nan 8.310 nan 0.000 0.541 154 D N 1.040 121.465 120.400 0.042 0.000 2.154 154 D HA -0.220 4.418 4.640 -0.003 0.000 0.190 154 D C 1.708 178.014 176.300 0.010 0.000 1.003 154 D CA 2.179 56.199 54.000 0.033 0.000 0.849 154 D CB -0.260 40.561 40.800 0.035 0.000 0.942 154 D HN 0.891 nan 8.370 nan 0.000 0.446 155 E N 0.315 120.523 120.200 0.013 0.000 2.017 155 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 155 E C 2.070 178.680 176.600 0.016 0.000 0.997 155 E CA 1.280 57.686 56.400 0.010 0.000 0.804 155 E CB -0.088 29.618 29.700 0.011 0.000 0.757 155 E HN 0.191 nan 8.360 nan 0.000 0.448 156 A N 0.916 123.750 122.820 0.024 0.000 1.940 156 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 156 A C 2.373 179.991 177.584 0.056 0.000 1.176 156 A CA 1.905 53.966 52.037 0.039 0.000 0.631 156 A CB -0.854 18.170 19.000 0.040 0.000 0.814 156 A HN 0.423 nan 8.150 nan 0.000 0.446 157 A N -0.350 122.489 122.820 0.031 0.000 1.969 157 A HA 0.210 4.528 4.320 -0.003 0.000 0.218 157 A C 2.421 180.012 177.584 0.010 0.000 1.169 157 A CA 1.858 53.901 52.037 0.010 0.000 0.635 157 A CB -0.788 18.197 19.000 -0.025 0.000 0.810 157 A HN 1.005 nan 8.150 nan 0.000 0.445 158 A N -0.326 122.492 122.820 -0.004 0.000 1.929 158 A HA -0.048 4.270 4.320 -0.003 0.000 0.216 158 A C 1.950 179.540 177.584 0.009 0.000 1.176 158 A CA 1.917 53.942 52.037 -0.020 0.000 0.628 158 A CB -0.353 18.630 19.000 -0.029 0.000 0.816 158 A HN 0.526 nan 8.150 nan 0.000 0.444 159 E N -0.390 119.828 120.200 0.031 0.000 2.047 159 E HA -0.225 4.123 4.350 -0.003 0.000 0.191 159 E C 1.918 178.554 176.600 0.060 0.000 0.987 159 E CA 1.486 57.905 56.400 0.032 0.000 0.799 159 E CB -0.579 29.138 29.700 0.028 0.000 0.752 159 E HN 0.657 nan 8.360 nan 0.000 0.449 160 H N 0.388 119.461 119.070 0.005 0.000 2.362 160 H HA -0.190 4.364 4.556 -0.003 0.000 0.294 160 H C 2.072 177.423 175.328 0.038 0.000 1.113 160 H CA 2.180 58.242 56.048 0.024 0.000 1.253 160 H CB -0.219 29.523 29.762 -0.033 0.000 1.363 160 H HN 0.285 nan 8.280 nan 0.000 0.494 161 I N 0.084 120.737 120.570 0.138 0.000 2.202 161 I HA -0.226 3.942 4.170 -0.003 0.000 0.242 161 I C 2.899 179.015 176.117 -0.002 0.000 1.091 161 I CA 0.908 62.234 61.300 0.043 0.000 1.368 161 I CB -0.273 37.702 38.000 -0.042 0.000 1.058 161 I HN 0.102 nan 8.210 nan 0.000 0.410 162 R N 0.484 120.981 120.500 -0.006 0.000 2.127 162 R HA -0.200 4.138 4.340 -0.003 0.000 0.238 162 R C 2.289 178.566 176.300 -0.037 0.000 1.134 162 R CA 1.311 57.396 56.100 -0.025 0.000 0.975 162 R CB -0.316 29.970 30.300 -0.022 0.000 0.865 162 R HN 0.504 nan 8.270 nan 0.000 0.447 163 Q N -0.926 118.858 119.800 -0.027 0.000 2.119 163 Q HA -0.145 4.193 4.340 -0.003 0.000 0.201 163 Q C 0.934 176.810 176.000 -0.207 0.000 0.972 163 Q CA 1.356 57.094 55.803 -0.107 0.000 0.847 163 Q CB 0.163 28.833 28.738 -0.112 0.000 0.903 163 Q HN 0.525 nan 8.270 nan 0.000 0.433 164 H N -1.714 117.288 119.070 -0.113 0.000 2.652 164 H HA 0.326 4.880 4.556 -0.003 0.000 0.274 164 H C -0.442 174.843 175.328 -0.072 0.000 1.021 164 H CA 0.117 56.141 56.048 -0.041 0.000 1.187 164 H CB 0.960 30.720 29.762 -0.003 0.000 1.505 164 H HN -0.009 nan 8.280 nan 0.000 0.530 165 I N 1.867 122.360 120.570 -0.128 0.000 2.468 165 I HA 0.287 4.455 4.170 -0.003 0.000 0.285 165 I C -2.596 173.444 176.117 -0.129 0.000 1.039 165 I CA -2.347 58.731 61.300 -0.369 0.000 1.074 165 I CB 2.568 40.190 38.000 -0.631 0.000 1.228 165 I HN -0.153 nan 8.210 nan 0.000 0.436 166 P HA 0.072 nan 4.420 nan 0.000 0.271 166 P C -0.599 176.753 177.300 0.085 0.000 1.233 166 P CA -0.283 62.830 63.100 0.020 0.000 0.789 166 P CB 0.437 32.162 31.700 0.042 0.000 0.951 167 E N 1.171 121.407 120.200 0.060 0.000 2.452 167 E HA 0.038 4.386 4.350 -0.003 0.000 0.261 167 E C 0.350 177.027 176.600 0.128 0.000 0.987 167 E CA 0.514 56.944 56.400 0.049 0.000 0.926 167 E CB -0.064 29.647 29.700 0.017 0.000 0.934 167 E HN 0.590 nan 8.360 nan 0.000 0.452 168 H N 0.630 119.723 119.070 0.037 0.000 2.985 168 H HA 0.252 4.806 4.556 -0.003 0.000 0.360 168 H C -0.677 174.724 175.328 0.123 0.000 1.221 168 H CA -0.938 55.160 56.048 0.083 0.000 1.121 168 H CB 1.287 31.093 29.762 0.073 0.000 1.854 168 H HN 0.380 nan 8.280 nan 0.000 0.551 169 D N 0.386 120.952 120.400 0.277 0.000 2.301 169 D HA 0.135 4.773 4.640 -0.003 0.000 0.206 169 D C 0.267 176.681 176.300 0.191 0.000 0.979 169 D CA 0.692 54.809 54.000 0.196 0.000 0.874 169 D CB 1.203 42.156 40.800 0.255 0.000 0.968 169 D HN 0.184 nan 8.370 nan 0.000 0.510 170 V N 1.513 121.642 119.914 0.359 0.000 2.777 170 V HA 0.313 4.431 4.120 -0.003 0.000 0.306 170 V C -0.711 175.610 176.094 0.378 0.000 1.112 170 V CA -0.929 61.526 62.300 0.259 0.000 0.917 170 V CB 2.976 34.861 31.823 0.103 0.000 1.018 170 V HN -0.051 nan 8.190 nan 0.000 0.426 171 L N 5.345 126.727 121.223 0.266 0.000 2.307 171 L HA 0.764 5.102 4.340 -0.003 0.000 0.284 171 L C -1.324 175.582 176.870 0.060 0.000 1.023 171 L CA -0.348 54.600 54.840 0.179 0.000 0.810 171 L CB 1.326 43.527 42.059 0.238 0.000 1.231 171 L HN 0.610 nan 8.230 nan 0.000 0.423 172 L N 5.615 126.842 121.223 0.008 0.000 2.362 172 L HA 0.934 5.272 4.340 -0.003 0.000 0.275 172 L C -0.620 176.275 176.870 0.042 0.000 0.998 172 L CA -0.567 54.247 54.840 -0.044 0.000 0.820 172 L CB 1.878 43.839 42.059 -0.164 0.000 1.270 172 L HN 0.765 nan 8.230 nan 0.000 0.415 173 A N 1.598 124.471 122.820 0.088 0.000 2.532 173 A HA 0.689 5.007 4.320 -0.003 0.000 0.296 173 A C -0.365 177.353 177.584 0.224 0.000 1.058 173 A CA -0.270 51.888 52.037 0.202 0.000 0.729 173 A CB 1.598 20.750 19.000 0.254 0.000 1.285 173 A HN 0.766 nan 8.150 nan 0.000 0.396 174 G N 2.170 111.097 108.800 0.212 0.000 4.373 174 G HA2 0.542 4.500 3.960 -0.003 0.000 0.337 174 G HA3 0.542 4.500 3.960 -0.003 0.000 0.337 174 G C -0.058 174.840 174.900 -0.004 0.000 1.442 174 G CA -0.440 44.694 45.100 0.057 0.000 1.150 174 G HN 1.151 nan 8.290 nan 0.000 0.517 175 F N 1.385 121.295 119.950 -0.066 0.000 2.496 175 F HA 0.599 5.125 4.527 -0.003 0.000 0.344 175 F C -2.097 173.556 175.800 -0.246 0.000 1.155 175 F CA -3.177 54.623 58.000 -0.333 0.000 1.302 175 F CB 0.041 38.932 39.000 -0.183 0.000 1.159 175 F HN 0.073 nan 8.300 nan 0.000 0.595 176 P HA 0.109 nan 4.420 nan 0.000 0.279 176 P C -1.049 176.141 177.300 -0.184 0.000 1.252 176 P CA -0.781 62.189 63.100 -0.217 0.000 0.811 176 P CB 1.542 33.140 31.700 -0.169 0.000 1.035 177 C N 3.059 122.225 119.300 -0.224 0.000 2.492 177 C HA 0.197 4.655 4.460 -0.003 0.000 0.362 177 C C 0.025 174.858 174.990 -0.262 0.000 1.207 177 C CA 0.176 59.016 59.018 -0.297 0.000 1.626 177 C CB -2.403 25.116 27.740 -0.367 0.000 2.239 177 C HN 0.425 nan 8.230 nan 0.000 0.547 178 Q N 7.125 126.770 119.800 -0.259 0.000 2.345 178 Q HA 0.596 4.934 4.340 -0.003 0.000 0.268 178 Q C -2.522 173.302 176.000 -0.294 0.000 1.054 178 Q CA -1.716 53.950 55.803 -0.228 0.000 0.835 178 Q CB 1.563 30.168 28.738 -0.222 0.000 1.339 178 Q HN 0.511 nan 8.270 nan 0.000 0.447 179 P HA 0.157 nan 4.420 nan 0.000 0.285 179 P C -0.999 176.155 177.300 -0.243 0.000 1.259 179 P CA -0.386 62.658 63.100 -0.093 0.000 0.794 179 P CB 0.435 32.155 31.700 0.034 0.000 0.940 180 F N 1.058 121.049 119.950 0.068 0.000 2.677 180 F HA 0.046 4.571 4.527 -0.003 0.000 0.358 180 F C 1.831 177.645 175.800 0.023 0.000 1.266 180 F CA 0.348 58.372 58.000 0.040 0.000 1.262 180 F CB -1.047 37.978 39.000 0.040 0.000 1.684 180 F HN 0.227 nan 8.300 nan 0.000 0.671 181 S N 0.771 116.528 115.700 0.096 0.000 2.419 181 S HA -0.162 4.306 4.470 -0.003 0.000 0.235 181 S C 1.939 176.578 174.600 0.065 0.000 1.019 181 S CA 1.041 59.277 58.200 0.060 0.000 0.982 181 S CB -0.154 63.059 63.200 0.021 0.000 0.789 181 S HN 0.576 nan 8.310 nan 0.000 0.490 182 L N 0.368 121.639 121.223 0.081 0.000 2.558 182 L HA 0.263 4.601 4.340 -0.003 0.000 0.225 182 L C 1.178 178.084 176.870 0.059 0.000 1.128 182 L CA -0.270 54.600 54.840 0.051 0.000 0.868 182 L CB -0.428 41.644 42.059 0.021 0.000 1.006 182 L HN 0.200 nan 8.230 nan 0.000 0.454 199 C N -1.060 118.265 119.300 0.043 0.000 2.410 199 C HA -0.073 4.385 4.460 -0.003 0.000 0.281 199 C C 1.479 176.450 174.990 -0.032 0.000 1.318 199 C CA 1.566 60.579 59.018 -0.008 0.000 1.776 199 C CB -0.752 26.981 27.740 -0.011 0.000 1.942 199 C HN 0.627 nan 8.230 nan 0.000 0.508 200 D N 0.987 121.364 120.400 -0.039 0.000 2.355 200 D HA -0.027 4.611 4.640 -0.003 0.000 0.218 200 D C 2.135 178.378 176.300 -0.095 0.000 1.004 200 D CA 1.694 55.651 54.000 -0.071 0.000 0.880 200 D CB 0.039 40.773 40.800 -0.111 0.000 0.911 200 D HN 0.829 nan 8.370 nan 0.000 0.528 201 T N -2.054 112.493 114.554 -0.012 0.000 3.014 201 T HA -0.027 4.321 4.350 -0.003 0.000 0.250 201 T C 1.071 175.957 174.700 0.310 0.000 1.060 201 T CA -0.423 61.842 62.100 0.275 0.000 1.040 201 T CB 0.055 69.157 68.868 0.389 0.000 0.971 201 T HN 0.134 nan 8.240 nan 0.000 0.497 202 Q N 1.125 120.898 119.800 -0.044 0.000 2.333 202 Q HA 0.367 4.705 4.340 -0.003 0.000 0.299 202 Q C 1.273 177.176 176.000 -0.161 0.000 1.067 202 Q CA 0.611 56.165 55.803 -0.415 0.000 0.943 202 Q CB -0.115 28.295 28.738 -0.547 0.000 1.233 202 Q HN 0.478 nan 8.270 nan 0.000 0.401 203 G N 1.631 110.313 108.800 -0.197 0.000 2.217 203 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.246 203 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.246 203 G C 0.219 175.117 174.900 -0.003 0.000 0.990 203 G CA 0.272 45.333 45.100 -0.066 0.000 0.627 203 G HN 1.204 nan 8.290 nan 0.000 0.522 204 T N -1.147 113.451 114.554 0.072 0.000 2.943 204 T HA 0.713 5.061 4.350 -0.003 0.000 0.284 204 T C 1.561 176.351 174.700 0.150 0.000 1.015 204 T CA -0.217 61.934 62.100 0.085 0.000 1.042 204 T CB 1.836 70.734 68.868 0.051 0.000 1.055 204 T HN 0.246 nan 8.240 nan 0.000 0.500 205 L N 0.280 121.551 121.223 0.082 0.000 2.201 205 L HA 0.108 4.446 4.340 -0.003 0.000 0.212 205 L C 2.244 179.181 176.870 0.111 0.000 1.105 205 L CA 0.801 55.702 54.840 0.102 0.000 0.775 205 L CB -0.754 41.288 42.059 -0.028 0.000 0.913 205 L HN 0.658 nan 8.230 nan 0.000 0.440 206 F N 0.642 120.532 119.950 -0.100 0.000 2.091 206 F HA -0.340 4.185 4.527 -0.003 0.000 0.299 206 F C 2.393 178.149 175.800 -0.072 0.000 1.103 206 F CA 1.525 59.369 58.000 -0.260 0.000 1.228 206 F CB -0.573 38.310 39.000 -0.196 0.000 0.984 206 F HN 0.063 nan 8.300 nan 0.000 0.477 207 F N 1.635 121.559 119.950 -0.045 0.000 2.087 207 F HA -0.309 4.216 4.527 -0.003 0.000 0.299 207 F C 1.983 177.657 175.800 -0.209 0.000 1.100 207 F CA 2.458 60.375 58.000 -0.138 0.000 1.226 207 F CB -1.030 37.963 39.000 -0.012 0.000 0.983 207 F HN 0.103 nan 8.300 nan 0.000 0.479 208 D N -0.135 120.179 120.400 -0.143 0.000 2.104 208 D HA -0.210 4.428 4.640 -0.003 0.000 0.194 208 D C 2.427 178.540 176.300 -0.312 0.000 0.994 208 D CA 1.932 55.787 54.000 -0.242 0.000 0.830 208 D CB -0.573 40.209 40.800 -0.029 0.000 0.959 208 D HN 0.227 nan 8.370 nan 0.000 0.452 209 V N 0.426 120.160 119.914 -0.300 0.000 2.233 209 V HA -0.263 3.855 4.120 -0.003 0.000 0.247 209 V C 2.501 178.263 176.094 -0.553 0.000 1.050 209 V CA 1.256 63.327 62.300 -0.381 0.000 1.010 209 V CB -0.569 31.010 31.823 -0.407 0.000 0.637 209 V HN 0.131 nan 8.190 nan 0.000 0.444 210 V N -0.220 119.207 119.914 -0.813 0.000 2.252 210 V HA -0.424 3.694 4.120 -0.003 0.000 0.255 210 V C 2.586 178.380 176.094 -0.500 0.000 1.071 210 V CA 2.904 64.772 62.300 -0.720 0.000 1.050 210 V CB -0.689 30.703 31.823 -0.718 0.000 0.654 210 V HN 0.525 nan 8.190 nan 0.000 0.448 211 R N -0.795 119.373 120.500 -0.553 0.000 2.148 211 R HA -0.012 4.326 4.340 -0.003 0.000 0.227 211 R C 2.006 178.121 176.300 -0.308 0.000 1.103 211 R CA 1.316 57.127 56.100 -0.482 0.000 0.983 211 R CB -0.196 29.687 30.300 -0.695 0.000 0.874 211 R HN 0.583 nan 8.270 nan 0.000 0.451 212 I N -0.361 120.040 120.570 -0.282 0.000 2.584 212 I HA -0.143 4.025 4.170 -0.003 0.000 0.255 212 I C 1.719 177.757 176.117 -0.131 0.000 1.145 212 I CA 0.571 61.760 61.300 -0.184 0.000 1.462 212 I CB -0.006 37.892 38.000 -0.171 0.000 1.102 212 I HN 0.132 nan 8.210 nan 0.000 0.433 213 I N 1.053 121.506 120.570 -0.196 0.000 2.113 213 I HA -0.334 3.834 4.170 -0.003 0.000 0.238 213 I C 2.311 178.396 176.117 -0.052 0.000 1.070 213 I CA 1.892 63.102 61.300 -0.150 0.000 1.332 213 I CB -0.424 37.375 38.000 -0.334 0.000 1.044 213 I HN 0.222 nan 8.210 nan 0.000 0.402 214 D N 0.899 121.246 120.400 -0.088 0.000 2.116 214 D HA -0.220 4.418 4.640 -0.003 0.000 0.193 214 D C 2.129 178.411 176.300 -0.029 0.000 0.998 214 D CA 1.746 55.727 54.000 -0.031 0.000 0.836 214 D CB -0.002 40.756 40.800 -0.070 0.000 0.951 214 D HN 0.321 nan 8.370 nan 0.000 0.449 215 A N -0.389 122.393 122.820 -0.064 0.000 1.933 215 A HA -0.098 4.220 4.320 -0.003 0.000 0.218 215 A C 2.252 179.816 177.584 -0.032 0.000 1.175 215 A CA 1.194 53.201 52.037 -0.049 0.000 0.628 215 A CB -0.237 18.723 19.000 -0.067 0.000 0.814 215 A HN 0.105 nan 8.150 nan 0.000 0.444 216 R N -1.959 118.524 120.500 -0.029 0.000 2.307 216 R HA 0.102 4.440 4.340 -0.003 0.000 0.200 216 R C -0.196 176.061 176.300 -0.072 0.000 0.893 216 R CA 0.050 56.123 56.100 -0.046 0.000 1.042 216 R CB 0.100 30.397 30.300 -0.004 0.000 1.059 216 R HN 0.441 nan 8.270 nan 0.000 0.530 217 R N 0.586 121.090 120.500 0.006 0.000 3.251 217 R HA -0.123 4.215 4.340 -0.003 0.000 0.249 217 R C -2.320 174.009 176.300 0.049 0.000 0.949 217 R CA 0.325 56.478 56.100 0.087 0.000 0.645 217 R CB -2.398 27.924 30.300 0.036 0.000 1.065 217 R HN 0.297 nan 8.270 nan 0.000 0.452 218 P HA 0.148 nan 4.420 nan 0.000 0.269 218 P C 0.431 177.806 177.300 0.125 0.000 1.209 218 P CA 0.106 63.159 63.100 -0.079 0.000 0.776 218 P CB 0.648 32.279 31.700 -0.115 0.000 0.876 222 V N 3.232 123.323 119.914 0.294 0.000 2.482 222 V HA 0.604 4.722 4.120 -0.003 0.000 0.295 222 V C -0.730 175.548 176.094 0.307 0.000 1.026 222 V CA -0.648 61.821 62.300 0.281 0.000 0.856 222 V CB 1.567 33.507 31.823 0.194 0.000 1.001 222 V HN 0.801 nan 8.190 nan 0.000 0.424 223 L N 4.166 125.625 121.223 0.394 0.000 2.333 223 L HA 0.666 5.004 4.340 -0.003 0.000 0.280 223 L C -0.057 176.984 176.870 0.285 0.000 1.004 223 L CA -0.435 54.612 54.840 0.346 0.000 0.820 223 L CB 1.974 44.318 42.059 0.475 0.000 1.247 223 L HN 0.604 nan 8.230 nan 0.000 0.416 224 E N 4.138 124.434 120.200 0.161 0.000 2.191 224 E HA 0.387 4.735 4.350 -0.003 0.000 0.278 224 E C -1.622 174.902 176.600 -0.126 0.000 0.972 224 E CA -0.207 56.268 56.400 0.124 0.000 0.804 224 E CB 2.082 31.866 29.700 0.139 0.000 1.110 224 E HN 0.638 nan 8.360 nan 0.000 0.394 225 N N 1.711 120.343 118.700 -0.114 0.000 3.316 225 N HA 0.218 4.956 4.740 -0.003 0.000 0.300 225 N C -0.820 174.628 175.510 -0.104 0.000 1.567 225 N CA -0.139 52.748 53.050 -0.271 0.000 0.821 225 N CB 1.402 39.566 38.487 -0.539 0.000 1.748 225 N HN 0.303 nan 8.380 nan 0.000 0.603 226 V N 0.700 120.537 119.914 -0.129 0.000 3.032 226 V HA 0.077 4.195 4.120 -0.003 0.000 0.307 226 V C 1.647 177.734 176.094 -0.011 0.000 1.097 226 V CA 0.395 62.661 62.300 -0.057 0.000 1.191 226 V CB -0.014 31.761 31.823 -0.081 0.000 0.964 226 V HN 0.892 nan 8.190 nan 0.000 0.494 227 K N 2.219 122.628 120.400 0.015 0.000 2.147 227 K HA -0.129 4.189 4.320 -0.003 0.000 0.205 227 K C 1.266 177.876 176.600 0.016 0.000 1.049 227 K CA 2.277 58.581 56.287 0.028 0.000 0.936 227 K CB -0.524 31.998 32.500 0.037 0.000 0.722 227 K HN 0.777 nan 8.250 nan 0.000 0.446 228 N N 0.497 119.206 118.700 0.015 0.000 2.370 228 N HA 0.038 4.776 4.740 -0.003 0.000 0.198 228 N C 0.971 176.504 175.510 0.039 0.000 1.156 228 N CA -0.273 52.791 53.050 0.024 0.000 0.839 228 N CB 0.152 38.664 38.487 0.042 0.000 0.989 228 N HN 0.068 nan 8.380 nan 0.000 0.468 229 L N 1.219 122.458 121.223 0.026 0.000 2.127 229 L HA -0.173 4.165 4.340 -0.003 0.000 0.211 229 L C 1.634 178.567 176.870 0.105 0.000 1.089 229 L CA 1.738 56.620 54.840 0.069 0.000 0.757 229 L CB -0.060 42.048 42.059 0.081 0.000 0.899 229 L HN 0.052 nan 8.230 nan 0.000 0.434 230 K N -1.001 119.355 120.400 -0.074 0.000 2.148 230 K HA -0.042 4.276 4.320 -0.003 0.000 0.204 230 K C 1.776 178.326 176.600 -0.082 0.000 1.050 230 K CA 1.426 57.531 56.287 -0.305 0.000 0.942 230 K CB -0.281 31.928 32.500 -0.485 0.000 0.724 230 K HN 0.509 nan 8.250 nan 0.000 0.446 231 S N -0.064 115.633 115.700 -0.006 0.000 2.557 231 S HA 0.001 4.469 4.470 -0.003 0.000 0.223 231 S C 0.420 175.065 174.600 0.076 0.000 0.969 231 S CA -0.608 57.609 58.200 0.027 0.000 0.927 231 S CB -0.383 62.821 63.200 0.006 0.000 0.806 231 S HN 0.255 nan 8.310 nan 0.000 0.489 232 H N 2.459 121.548 119.070 0.031 0.000 2.928 232 H HA 0.054 4.608 4.556 -0.003 0.000 0.338 232 H C 0.060 175.419 175.328 0.051 0.000 1.047 232 H CA 1.415 57.485 56.048 0.037 0.000 1.435 232 H CB 0.253 30.039 29.762 0.040 0.000 1.428 232 H HN 0.247 nan 8.280 nan 0.000 0.590 233 D N 3.379 123.428 120.400 -0.584 0.000 2.692 233 D HA -0.303 4.335 4.640 -0.003 0.000 0.233 233 D C 0.778 177.016 176.300 -0.103 0.000 1.172 233 D CA 2.082 55.859 54.000 -0.371 0.000 0.636 233 D CB -1.280 39.285 40.800 -0.390 0.000 1.028 233 D HN 1.015 nan 8.370 nan 0.000 0.419 234 K N -2.420 117.944 120.400 -0.061 0.000 3.512 234 K HA -0.055 4.263 4.320 -0.003 0.000 0.309 234 K C 2.252 178.874 176.600 0.037 0.000 1.350 234 K CA 2.070 58.354 56.287 -0.005 0.000 0.960 234 K CB -2.440 30.059 32.500 -0.001 0.000 1.290 234 K HN 1.993 nan 8.250 nan 0.000 0.454 235 G N -1.027 107.814 108.800 0.068 0.000 2.195 235 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.224 235 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.224 235 G C 0.970 175.983 174.900 0.189 0.000 0.990 235 G CA 1.205 46.380 45.100 0.125 0.000 0.639 235 G HN 1.105 nan 8.290 nan 0.000 0.514 236 K N 0.457 120.948 120.400 0.152 0.000 2.097 236 K HA -0.056 4.262 4.320 -0.003 0.000 0.205 236 K C 2.400 179.140 176.600 0.233 0.000 1.050 236 K CA 1.944 58.327 56.287 0.160 0.000 0.938 236 K CB -0.325 32.250 32.500 0.126 0.000 0.718 236 K HN 0.395 nan 8.250 nan 0.000 0.442 237 T N 0.804 115.549 114.554 0.318 0.000 2.777 237 T HA -0.127 4.221 4.350 -0.003 0.000 0.266 237 T C 1.415 176.327 174.700 0.354 0.000 1.040 237 T CA 1.169 63.535 62.100 0.443 0.000 1.141 237 T CB -0.350 68.807 68.868 0.481 0.000 0.868 237 T HN 0.252 nan 8.240 nan 0.000 0.444 238 F N 2.411 122.459 119.950 0.162 0.000 2.075 238 F HA -0.014 4.511 4.527 -0.003 0.000 0.297 238 F C 2.627 178.477 175.800 0.084 0.000 1.113 238 F CA 1.193 59.260 58.000 0.111 0.000 1.218 238 F CB -0.213 38.847 39.000 0.101 0.000 0.984 238 F HN -0.148 nan 8.300 nan 0.000 0.472 239 R N 0.868 121.442 120.500 0.123 0.000 2.083 239 R HA -0.175 4.163 4.340 -0.003 0.000 0.237 239 R C 2.232 178.475 176.300 -0.095 0.000 1.137 239 R CA 1.889 57.984 56.100 -0.008 0.000 0.951 239 R CB -0.746 29.610 30.300 0.093 0.000 0.851 239 R HN 0.359 nan 8.270 nan 0.000 0.434 240 I N 1.080 121.596 120.570 -0.089 0.000 2.315 240 I HA -0.176 3.992 4.170 -0.003 0.000 0.248 240 I C 1.762 177.721 176.117 -0.264 0.000 1.117 240 I CA 0.733 61.897 61.300 -0.227 0.000 1.404 240 I CB -0.475 37.253 38.000 -0.454 0.000 1.071 240 I HN 0.107 nan 8.210 nan 0.000 0.419 244 T N 2.511 117.069 114.554 0.007 0.000 2.635 244 T HA -0.127 4.221 4.350 -0.003 0.000 0.267 244 T C 1.724 176.469 174.700 0.074 0.000 1.040 244 T CA 1.766 63.888 62.100 0.038 0.000 1.156 244 T CB -0.283 68.637 68.868 0.086 0.000 0.863 244 T HN 0.246 nan 8.240 nan 0.000 0.430 245 L N 0.739 122.033 121.223 0.118 0.000 2.141 245 L HA -0.073 4.266 4.340 -0.003 0.000 0.209 245 L C 2.573 179.591 176.870 0.247 0.000 1.094 245 L CA 1.166 56.122 54.840 0.195 0.000 0.763 245 L CB -0.604 41.619 42.059 0.274 0.000 0.908 245 L HN 0.204 nan 8.230 nan 0.000 0.437 246 D N 0.575 121.070 120.400 0.158 0.000 2.097 246 D HA -0.207 4.431 4.640 -0.003 0.000 0.195 246 D C 2.026 178.394 176.300 0.113 0.000 0.989 246 D CA 1.352 55.431 54.000 0.132 0.000 0.827 246 D CB 0.122 40.969 40.800 0.080 0.000 0.966 246 D HN 0.278 nan 8.370 nan 0.000 0.456 247 E N -0.611 119.641 120.200 0.087 0.000 2.347 247 E HA -0.023 4.325 4.350 -0.003 0.000 0.196 247 E C 2.060 178.710 176.600 0.083 0.000 1.008 247 E CA -0.032 56.407 56.400 0.065 0.000 0.852 247 E CB 0.109 29.833 29.700 0.039 0.000 0.783 247 E HN 0.375 nan 8.360 nan 0.000 0.505 248 L N -0.511 120.798 121.223 0.142 0.000 2.291 248 L HA -0.011 4.327 4.340 -0.003 0.000 0.214 248 L C 1.255 178.253 176.870 0.213 0.000 1.120 248 L CA 0.786 55.746 54.840 0.200 0.000 0.799 248 L CB 0.040 42.261 42.059 0.270 0.000 0.925 248 L HN 0.316 nan 8.230 nan 0.000 0.446 249 G N -1.265 107.622 108.800 0.146 0.000 2.181 249 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.152 249 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.152 249 G C -0.541 174.207 174.900 -0.254 0.000 1.026 249 G CA -0.719 44.347 45.100 -0.056 0.000 0.699 249 G HN 0.184 nan 8.290 nan 0.000 0.497 250 Y N 0.266 120.619 120.300 0.089 0.000 2.391 250 Y HA 0.535 5.083 4.550 -0.003 0.000 0.341 250 Y C -0.479 175.471 175.900 0.083 0.000 0.965 250 Y CA -1.038 57.119 58.100 0.095 0.000 1.067 250 Y CB 1.959 40.549 38.460 0.216 0.000 1.199 250 Y HN 0.055 nan 8.280 nan 0.000 0.450 251 D N 2.707 123.218 120.400 0.186 0.000 2.317 251 D HA 0.318 4.956 4.640 -0.003 0.000 0.234 251 D C -0.718 175.699 176.300 0.194 0.000 1.112 251 D CA -0.151 53.950 54.000 0.168 0.000 0.840 251 D CB 1.667 42.542 40.800 0.125 0.000 1.078 251 D HN 0.137 nan 8.370 nan 0.000 0.486 252 V N 2.129 122.147 119.914 0.174 0.000 2.461 252 V HA 0.394 4.512 4.120 -0.003 0.000 0.275 252 V C 0.796 177.015 176.094 0.208 0.000 1.047 252 V CA -1.016 61.379 62.300 0.158 0.000 0.955 252 V CB 1.057 32.998 31.823 0.195 0.000 0.988 252 V HN 0.660 nan 8.190 nan 0.000 0.471 253 A N 3.614 126.587 122.820 0.255 0.000 2.548 253 A HA 0.316 4.634 4.320 -0.003 0.000 0.247 253 A C 0.643 178.391 177.584 0.275 0.000 1.067 253 A CA 0.136 52.380 52.037 0.346 0.000 0.757 253 A CB -0.701 18.625 19.000 0.543 0.000 0.996 253 A HN 1.138 nan 8.150 nan 0.000 0.504 254 D N 0.523 121.062 120.400 0.231 0.000 2.723 254 D HA -0.210 4.428 4.640 -0.003 0.000 0.236 254 D C 0.916 177.336 176.300 0.200 0.000 1.138 254 D CA 1.139 55.251 54.000 0.186 0.000 0.676 254 D CB -1.325 39.579 40.800 0.173 0.000 1.069 254 D HN 0.845 nan 8.370 nan 0.000 0.430 255 A N 0.076 123.014 122.820 0.195 0.000 2.014 255 A HA -0.145 4.173 4.320 -0.003 0.000 0.218 255 A C 1.913 179.620 177.584 0.205 0.000 1.163 255 A CA 0.870 53.032 52.037 0.207 0.000 0.652 255 A CB 0.169 19.264 19.000 0.158 0.000 0.808 255 A HN 0.285 nan 8.150 nan 0.000 0.449 256 E N -0.067 120.227 120.200 0.157 0.000 2.472 256 E HA 0.015 4.363 4.350 -0.003 0.000 0.196 256 E C -0.586 176.085 176.600 0.118 0.000 1.033 256 E CA 0.032 56.510 56.400 0.130 0.000 0.886 256 E CB 0.160 29.918 29.700 0.097 0.000 0.944 256 E HN 0.387 nan 8.360 nan 0.000 0.492 257 D N 1.137 121.612 120.400 0.125 0.000 2.485 257 D HA 0.164 4.802 4.640 -0.003 0.000 0.221 257 D C -0.455 175.902 176.300 0.094 0.000 1.112 257 D CA -0.180 53.877 54.000 0.096 0.000 0.911 257 D CB -0.315 40.536 40.800 0.086 0.000 1.019 257 D HN -0.064 nan 8.370 nan 0.000 0.516 258 N N 1.166 119.908 118.700 0.070 0.000 2.351 258 N HA 0.228 4.966 4.740 -0.003 0.000 0.254 258 N C 0.583 176.093 175.510 -0.000 0.000 1.241 258 N CA -0.574 52.490 53.050 0.024 0.000 0.883 258 N CB 1.403 39.901 38.487 0.018 0.000 1.202 258 N HN 0.266 nan 8.380 nan 0.000 0.512 259 G N 1.098 109.908 108.800 0.016 0.000 2.634 259 G HA2 0.107 4.065 3.960 -0.003 0.000 0.255 259 G HA3 0.107 4.065 3.960 -0.003 0.000 0.255 259 G C -1.405 173.497 174.900 0.004 0.000 1.205 259 G CA -0.862 44.244 45.100 0.010 0.000 0.884 259 G HN -0.060 nan 8.290 nan 0.000 0.549 260 P HA -0.094 nan 4.420 nan 0.000 0.220 260 P C 0.568 177.879 177.300 0.018 0.000 1.144 260 P CA 1.025 64.129 63.100 0.006 0.000 0.800 260 P CB 0.323 32.028 31.700 0.008 0.000 0.772 261 D N 0.543 120.956 120.400 0.022 0.000 2.522 261 D HA 0.016 4.654 4.640 -0.003 0.000 0.218 261 D C -0.731 175.589 176.300 0.033 0.000 1.149 261 D CA -0.232 53.787 54.000 0.031 0.000 0.981 261 D CB -0.361 40.454 40.800 0.026 0.000 1.041 261 D HN -0.057 nan 8.370 nan 0.000 0.518 262 D N 3.495 123.917 120.400 0.038 0.000 2.329 262 D HA 0.174 4.812 4.640 -0.003 0.000 0.232 262 D C -1.503 174.837 176.300 0.067 0.000 1.088 262 D CA -2.204 51.824 54.000 0.045 0.000 0.835 262 D CB 1.974 42.788 40.800 0.023 0.000 1.078 262 D HN 0.138 nan 8.370 nan 0.000 0.495 263 P HA -0.074 nan 4.420 nan 0.000 0.223 263 P C 0.639 178.005 177.300 0.109 0.000 1.151 263 P CA 0.721 63.868 63.100 0.078 0.000 0.787 263 P CB 0.417 32.156 31.700 0.065 0.000 0.788 264 K N -0.765 119.713 120.400 0.131 0.000 2.366 264 K HA 0.045 4.363 4.320 -0.003 0.000 0.198 264 K C 0.745 177.428 176.600 0.137 0.000 1.044 264 K CA 0.310 56.693 56.287 0.160 0.000 0.973 264 K CB -0.054 32.569 32.500 0.205 0.000 0.767 264 K HN 0.136 nan 8.250 nan 0.000 0.475 265 I N 2.940 123.577 120.570 0.111 0.000 2.363 265 I HA 0.132 4.300 4.170 -0.003 0.000 0.292 265 I C 0.116 176.310 176.117 0.128 0.000 1.075 265 I CA -0.149 61.214 61.300 0.104 0.000 1.333 265 I CB -0.152 37.897 38.000 0.081 0.000 1.415 265 I HN 0.007 nan 8.210 nan 0.000 0.502 266 I N 4.980 125.628 120.570 0.130 0.000 2.474 266 I HA 0.337 4.505 4.170 -0.003 0.000 0.294 266 I C -0.128 176.089 176.117 0.166 0.000 1.005 266 I CA -0.790 60.615 61.300 0.175 0.000 1.113 266 I CB 2.498 40.571 38.000 0.123 0.000 1.289 266 I HN 0.356 nan 8.210 nan 0.000 0.436 267 D N 3.892 124.431 120.400 0.232 0.000 2.256 267 D HA 0.262 4.900 4.640 -0.003 0.000 0.240 267 D C 1.036 177.423 176.300 0.144 0.000 1.062 267 D CA -0.283 53.794 54.000 0.127 0.000 0.832 267 D CB 2.349 43.163 40.800 0.023 0.000 1.135 267 D HN 0.756 nan 8.370 nan 0.000 0.484 268 G N 3.531 112.387 108.800 0.093 0.000 2.470 268 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.220 268 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.220 268 G C 1.299 176.238 174.900 0.064 0.000 1.121 268 G CA 0.607 45.778 45.100 0.119 0.000 0.766 268 G HN 0.545 nan 8.290 nan 0.000 0.553 269 K N 0.249 120.576 120.400 -0.121 0.000 2.281 269 K HA -0.167 4.151 4.320 -0.003 0.000 0.203 269 K C 1.762 178.114 176.600 -0.413 0.000 1.046 269 K CA 1.088 57.204 56.287 -0.286 0.000 0.938 269 K CB -0.253 32.036 32.500 -0.351 0.000 0.737 269 K HN 0.432 nan 8.250 nan 0.000 0.458 270 H N -1.241 117.611 119.070 -0.363 0.000 2.535 270 H HA -0.019 4.534 4.556 -0.004 0.000 0.273 270 H C 1.191 176.010 175.328 -0.848 0.000 0.983 270 H CA 0.881 56.432 56.048 -0.827 0.000 1.238 270 H CB 0.113 28.803 29.762 -1.786 0.000 1.412 270 H HN 0.247 nan 8.280 nan 0.000 0.562 271 F N -0.044 119.766 119.950 -0.234 0.000 2.559 271 F HA 0.281 4.807 4.527 -0.001 0.000 0.286 271 F C 0.615 176.338 175.800 -0.128 0.000 1.108 271 F CA 0.373 58.280 58.000 -0.155 0.000 1.436 271 F CB 0.811 39.748 39.000 -0.105 0.000 1.130 271 F HN -0.144 nan 8.300 nan 0.000 0.584 272 L N 0.247 121.485 121.223 0.025 0.000 2.506 272 L HA 0.330 4.668 4.340 -0.003 0.000 0.257 272 L C -2.520 174.294 176.870 -0.092 0.000 0.964 272 L CA -1.878 52.946 54.840 -0.028 0.000 0.836 272 L CB 2.541 44.596 42.059 -0.006 0.000 1.384 272 L HN -0.379 nan 8.230 nan 0.000 0.410 273 P HA 0.019 nan 4.420 nan 0.000 0.225 273 P C -1.077 176.125 177.300 -0.163 0.000 1.768 273 P CA 0.206 63.218 63.100 -0.146 0.000 0.943 273 P CB 0.175 31.808 31.700 -0.110 0.000 1.936 274 Q N 1.251 120.945 119.800 -0.177 0.000 2.271 274 Q HA 0.202 4.540 4.340 -0.003 0.000 0.268 274 Q C -1.070 174.834 176.000 -0.161 0.000 1.021 274 Q CA -0.693 55.019 55.803 -0.152 0.000 0.802 274 Q CB 1.284 29.977 28.738 -0.075 0.000 1.282 274 Q HN 0.324 nan 8.270 nan 0.000 0.431 275 H N 2.914 121.956 119.070 -0.046 0.000 3.046 275 H HA 0.199 4.753 4.556 -0.004 0.000 0.303 275 H C -0.258 175.059 175.328 -0.019 0.000 1.002 275 H CA 0.522 56.545 56.048 -0.043 0.000 1.460 275 H CB 0.524 30.268 29.762 -0.030 0.000 1.493 275 H HN 0.334 nan 8.280 nan 0.000 0.559 276 R N 3.029 123.588 120.500 0.098 0.000 3.207 276 R HA 0.061 4.399 4.340 -0.003 0.000 0.238 276 R C -1.170 175.174 176.300 0.075 0.000 1.724 276 R CA -0.333 55.815 56.100 0.079 0.000 1.079 276 R CB 0.439 30.779 30.300 0.066 0.000 1.503 276 R HN 0.711 nan 8.270 nan 0.000 0.471 277 E N 1.966 122.210 120.200 0.075 0.000 2.318 277 E HA 0.440 4.788 4.350 -0.003 0.000 0.265 277 E C -0.602 176.046 176.600 0.080 0.000 1.069 277 E CA -0.739 55.707 56.400 0.077 0.000 0.893 277 E CB 1.293 31.034 29.700 0.069 0.000 1.076 277 E HN 0.185 nan 8.360 nan 0.000 0.414 278 R N 0.796 121.349 120.500 0.088 0.000 2.604 278 R HA 0.359 4.697 4.340 -0.003 0.000 0.261 278 R C -1.421 174.943 176.300 0.107 0.000 1.080 278 R CA -0.453 55.706 56.100 0.099 0.000 0.917 278 R CB 1.120 31.506 30.300 0.144 0.000 1.252 278 R HN 0.568 nan 8.270 nan 0.000 0.456 279 I N 2.905 123.537 120.570 0.104 0.000 2.532 279 I HA 0.466 4.634 4.170 -0.003 0.000 0.292 279 I C -0.744 175.481 176.117 0.181 0.000 1.014 279 I CA -0.648 60.730 61.300 0.130 0.000 1.340 279 I CB 0.979 39.054 38.000 0.125 0.000 1.422 279 I HN 0.287 nan 8.210 nan 0.000 0.528 280 V N 7.989 128.026 119.914 0.206 0.000 2.483 280 V HA 0.342 4.460 4.120 -0.003 0.000 0.297 280 V C -0.386 175.874 176.094 0.276 0.000 1.027 280 V CA -0.578 61.877 62.300 0.259 0.000 0.855 280 V CB 1.528 33.483 31.823 0.221 0.000 0.995 280 V HN 0.471 nan 8.190 nan 0.000 0.424 281 L N 5.575 126.989 121.223 0.318 0.000 2.295 281 L HA 0.602 4.940 4.340 -0.003 0.000 0.281 281 L C -0.568 176.494 176.870 0.321 0.000 1.018 281 L CA -0.633 54.416 54.840 0.348 0.000 0.841 281 L CB 1.518 43.830 42.059 0.421 0.000 1.218 281 L HN 0.353 nan 8.230 nan 0.000 0.424 282 V N 2.285 122.266 119.914 0.112 0.000 2.328 282 V HA 0.582 4.700 4.120 -0.003 0.000 0.278 282 V C 0.717 176.423 176.094 -0.648 0.000 1.021 282 V CA -0.412 61.755 62.300 -0.221 0.000 0.838 282 V CB 1.310 33.033 31.823 -0.167 0.000 0.999 282 V HN 0.813 nan 8.190 nan 0.000 0.447 283 G N 3.879 111.871 108.800 -1.347 0.000 2.388 283 G HA2 0.722 4.680 3.960 -0.003 0.000 0.330 283 G HA3 0.722 4.680 3.960 -0.003 0.000 0.330 283 G C -1.222 173.042 174.900 -1.059 0.000 1.142 283 G CA -0.370 43.791 45.100 -1.565 0.000 0.908 283 G HN 0.440 nan 8.290 nan 0.000 0.473 284 F N 0.301 120.110 119.950 -0.236 0.000 2.507 284 F HA 0.487 5.011 4.527 -0.004 0.000 0.325 284 F C 0.731 176.465 175.800 -0.110 0.000 1.116 284 F CA -1.067 56.859 58.000 -0.124 0.000 0.930 284 F CB 2.248 41.145 39.000 -0.173 0.000 1.146 284 F HN 0.282 nan 8.300 nan 0.000 0.447 285 R N 2.985 123.450 120.500 -0.058 0.000 2.446 285 R HA 0.042 4.380 4.340 -0.003 0.000 0.325 285 R C 1.705 177.865 176.300 -0.234 0.000 0.997 285 R CA 0.187 55.998 56.100 -0.483 0.000 1.010 285 R CB 0.285 30.374 30.300 -0.352 0.000 0.946 285 R HN 0.789 nan 8.270 nan 0.000 0.422 286 R N 2.835 123.184 120.500 -0.251 0.000 2.119 286 R HA -0.243 4.095 4.340 -0.003 0.000 0.246 286 R C 1.111 177.349 176.300 -0.103 0.000 1.146 286 R CA 2.617 58.641 56.100 -0.126 0.000 0.962 286 R CB -0.084 30.154 30.300 -0.102 0.000 0.863 286 R HN 0.820 nan 8.270 nan 0.000 0.442 287 D N -0.570 119.759 120.400 -0.120 0.000 2.309 287 D HA -0.163 4.475 4.640 -0.003 0.000 0.212 287 D C 1.640 177.902 176.300 -0.064 0.000 0.968 287 D CA 0.927 54.878 54.000 -0.082 0.000 0.882 287 D CB -0.107 40.646 40.800 -0.079 0.000 0.918 287 D HN 0.353 nan 8.370 nan 0.000 0.503 288 L N -0.348 120.835 121.223 -0.066 0.000 2.509 288 L HA 0.105 4.443 4.340 -0.003 0.000 0.222 288 L C 0.396 177.238 176.870 -0.047 0.000 1.123 288 L CA 0.003 54.817 54.840 -0.044 0.000 0.856 288 L CB -0.605 41.437 42.059 -0.028 0.000 0.985 288 L HN 0.052 nan 8.230 nan 0.000 0.456 289 N N 0.620 119.282 118.700 -0.064 0.000 2.716 289 N HA -0.226 4.512 4.740 -0.003 0.000 0.250 289 N C 0.907 176.353 175.510 -0.108 0.000 1.033 289 N CA 0.460 53.462 53.050 -0.081 0.000 0.727 289 N CB -1.164 37.286 38.487 -0.062 0.000 0.950 289 N HN 0.416 nan 8.380 nan 0.000 0.541 290 L N -0.045 121.102 121.223 -0.126 0.000 2.179 290 L HA -0.080 4.258 4.340 -0.003 0.000 0.208 290 L C 2.491 179.107 176.870 -0.424 0.000 1.096 290 L CA 1.025 55.765 54.840 -0.166 0.000 0.779 290 L CB -0.249 41.795 42.059 -0.026 0.000 0.922 290 L HN 0.222 nan 8.230 nan 0.000 0.443 291 K N 0.859 120.871 120.400 -0.648 0.000 1.991 291 K HA -0.174 4.144 4.320 -0.003 0.000 0.212 291 K C 1.399 177.707 176.600 -0.486 0.000 1.049 291 K CA 1.660 57.316 56.287 -1.053 0.000 0.932 291 K CB -0.089 31.970 32.500 -0.735 0.000 0.717 291 K HN 0.219 nan 8.250 nan 0.000 0.441 292 A N 0.428 123.093 122.820 -0.259 0.000 5.218 292 A HA -0.312 4.006 4.320 -0.003 0.000 0.318 292 A C 0.877 178.418 177.584 -0.071 0.000 1.887 292 A CA 1.929 53.889 52.037 -0.127 0.000 0.712 292 A CB -2.071 16.871 19.000 -0.096 0.000 1.343 292 A HN 0.636 nan 8.150 nan 0.000 0.377 293 D N -0.787 119.596 120.400 -0.028 0.000 2.363 293 D HA 0.336 4.974 4.640 -0.003 0.000 0.214 293 D C 0.405 176.724 176.300 0.032 0.000 1.093 293 D CA 0.261 54.259 54.000 -0.004 0.000 0.837 293 D CB -0.189 40.600 40.800 -0.018 0.000 0.948 293 D HN 0.414 nan 8.370 nan 0.000 0.507 294 F N 2.055 121.941 119.950 -0.106 0.000 2.607 294 F HA 0.131 4.656 4.527 -0.002 0.000 0.374 294 F C 0.482 176.290 175.800 0.012 0.000 1.104 294 F CA 0.675 58.646 58.000 -0.047 0.000 1.296 294 F CB 0.668 39.621 39.000 -0.078 0.000 1.085 294 F HN -0.266 nan 8.300 nan 0.000 0.584 295 T N 7.054 121.342 114.554 -0.443 0.000 3.105 295 T HA 0.260 4.608 4.350 -0.003 0.000 0.321 295 T C 0.627 175.094 174.700 -0.388 0.000 1.135 295 T CA -0.836 61.153 62.100 -0.185 0.000 1.053 295 T CB 0.799 69.626 68.868 -0.068 0.000 1.133 295 T HN 0.684 nan 8.240 nan 0.000 0.463 296 L N 3.236 124.406 121.223 -0.089 0.000 2.261 296 L HA -0.017 4.321 4.340 -0.003 0.000 0.216 296 L C 2.764 179.581 176.870 -0.088 0.000 1.114 296 L CA 1.003 55.813 54.840 -0.050 0.000 0.777 296 L CB -0.297 41.835 42.059 0.122 0.000 0.910 296 L HN 0.655 nan 8.230 nan 0.000 0.440 297 R N 0.110 120.559 120.500 -0.085 0.000 2.303 297 R HA -0.131 4.207 4.340 -0.003 0.000 0.225 297 R C 0.449 176.652 176.300 -0.162 0.000 1.114 297 R CA 0.762 56.805 56.100 -0.095 0.000 1.007 297 R CB -0.139 30.122 30.300 -0.065 0.000 0.861 297 R HN 0.376 nan 8.270 nan 0.000 0.471 298 D N 0.042 120.318 120.400 -0.207 0.000 2.370 298 D HA -0.023 4.615 4.640 -0.003 0.000 0.230 298 D C 1.105 177.252 176.300 -0.255 0.000 1.143 298 D CA 0.103 53.962 54.000 -0.234 0.000 0.834 298 D CB 0.262 40.918 40.800 -0.239 0.000 0.944 298 D HN 0.177 nan 8.370 nan 0.000 0.504 299 I N 0.500 120.920 120.570 -0.250 0.000 2.286 299 I HA -0.224 3.944 4.170 -0.003 0.000 0.245 299 I C 1.841 177.618 176.117 -0.566 0.000 1.104 299 I CA 1.091 62.267 61.300 -0.207 0.000 1.397 299 I CB -0.082 37.918 38.000 -0.000 0.000 1.072 299 I HN -0.168 nan 8.210 nan 0.000 0.417 300 S N 0.900 115.939 115.700 -1.101 0.000 2.432 300 S HA -0.276 4.192 4.470 -0.003 0.000 0.243 300 S C 1.702 175.661 174.600 -1.068 0.000 1.069 300 S CA 1.829 58.843 58.200 -1.977 0.000 1.047 300 S CB -0.601 61.985 63.200 -1.024 0.000 0.854 300 S HN 0.594 nan 8.310 nan 0.000 0.474 301 E N -0.129 119.758 120.200 -0.523 0.000 2.371 301 E HA 0.048 4.396 4.350 -0.003 0.000 0.194 301 E C 1.672 178.206 176.600 -0.110 0.000 1.012 301 E CA 0.455 56.703 56.400 -0.253 0.000 0.860 301 E CB -0.289 29.298 29.700 -0.189 0.000 0.811 301 E HN 0.595 nan 8.360 nan 0.000 0.502 302 C N 1.047 120.317 119.300 -0.050 0.000 2.618 302 C HA 0.177 4.635 4.460 -0.003 0.000 0.264 302 C C 0.861 176.010 174.990 0.264 0.000 1.334 302 C CA -0.807 58.298 59.018 0.145 0.000 1.731 302 C CB -1.317 26.564 27.740 0.235 0.000 1.852 302 C HN 0.067 nan 8.230 nan 0.000 0.566 303 F N 3.830 123.676 119.950 -0.173 0.000 2.578 303 F HA 0.210 4.735 4.527 -0.005 0.000 0.376 303 F C -1.342 174.338 175.800 -0.200 0.000 1.085 303 F CA -2.599 55.172 58.000 -0.382 0.000 1.260 303 F CB -0.542 38.240 39.000 -0.363 0.000 1.095 303 F HN 0.118 nan 8.300 nan 0.000 0.573 304 P HA 0.113 nan 4.420 nan 0.000 0.268 304 P C 0.064 177.356 177.300 -0.013 0.000 1.204 304 P CA -0.059 63.035 63.100 -0.009 0.000 0.768 304 P CB 0.864 32.547 31.700 -0.029 0.000 0.842 305 A N 3.652 126.474 122.820 0.003 0.000 1.933 305 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 305 A C 1.039 178.615 177.584 -0.013 0.000 1.175 305 A CA 1.317 53.355 52.037 0.001 0.000 0.628 305 A CB -0.400 18.601 19.000 0.001 0.000 0.814 305 A HN 0.645 nan 8.150 nan 0.000 0.444 306 Q N 0.079 119.868 119.800 -0.019 0.000 2.454 306 Q HA 0.258 4.596 4.340 -0.003 0.000 0.255 306 Q C -0.842 175.137 176.000 -0.036 0.000 1.034 306 Q CA -0.369 55.419 55.803 -0.025 0.000 0.736 306 Q CB 1.651 30.380 28.738 -0.015 0.000 1.210 306 Q HN 0.445 nan 8.270 nan 0.000 0.500 307 R N 1.891 122.356 120.500 -0.058 0.000 2.442 307 R HA 0.165 4.504 4.340 -0.003 0.000 0.291 307 R C 0.382 176.651 176.300 -0.052 0.000 1.069 307 R CA -0.160 55.897 56.100 -0.073 0.000 1.022 307 R CB 0.653 30.883 30.300 -0.118 0.000 0.976 307 R HN 0.451 nan 8.270 nan 0.000 0.443 308 V N 1.889 121.779 119.914 -0.040 0.000 2.788 308 V HA 0.076 4.194 4.120 -0.003 0.000 0.307 308 V C 0.668 176.736 176.094 -0.043 0.000 1.069 308 V CA -0.141 62.139 62.300 -0.033 0.000 1.173 308 V CB 0.662 32.470 31.823 -0.025 0.000 0.925 308 V HN 0.917 nan 8.190 nan 0.000 0.492 309 T N 2.389 116.921 114.554 -0.036 0.000 2.874 309 T HA 0.404 4.752 4.350 -0.003 0.000 0.281 309 T C 0.818 175.493 174.700 -0.041 0.000 0.994 309 T CA 0.044 62.121 62.100 -0.039 0.000 1.015 309 T CB 1.363 70.215 68.868 -0.026 0.000 1.028 309 T HN 0.826 nan 8.240 nan 0.000 0.523 310 L N 1.617 122.814 121.223 -0.043 0.000 2.046 310 L HA 0.107 4.445 4.340 -0.003 0.000 0.208 310 L C 2.744 179.593 176.870 -0.035 0.000 1.077 310 L CA 2.378 57.190 54.840 -0.046 0.000 0.747 310 L CB -1.464 40.568 42.059 -0.045 0.000 0.896 310 L HN 0.932 nan 8.230 nan 0.000 0.432 311 A N -1.251 121.555 122.820 -0.022 0.000 1.972 311 A HA -0.249 4.069 4.320 -0.003 0.000 0.219 311 A C 2.175 179.749 177.584 -0.017 0.000 1.169 311 A CA 1.714 53.742 52.037 -0.014 0.000 0.635 311 A CB -0.554 18.445 19.000 -0.002 0.000 0.810 311 A HN 0.666 nan 8.150 nan 0.000 0.446 312 Q N -0.715 119.073 119.800 -0.020 0.000 2.364 312 Q HA 0.090 4.428 4.340 -0.003 0.000 0.207 312 Q C 1.306 177.290 176.000 -0.026 0.000 0.970 312 Q CA 0.693 56.484 55.803 -0.019 0.000 0.888 312 Q CB -0.150 28.576 28.738 -0.018 0.000 0.951 312 Q HN 0.666 nan 8.270 nan 0.000 0.469 313 L N 0.270 121.471 121.223 -0.036 0.000 2.592 313 L HA 0.170 4.508 4.340 -0.003 0.000 0.227 313 L C 0.227 177.066 176.870 -0.052 0.000 1.127 313 L CA -0.153 54.658 54.840 -0.048 0.000 0.884 313 L CB 0.172 42.194 42.059 -0.062 0.000 1.065 313 L HN 0.128 nan 8.230 nan 0.000 0.457 314 L N -0.550 120.649 121.223 -0.040 0.000 2.399 314 L HA 0.293 4.631 4.340 -0.003 0.000 0.265 314 L C -0.175 176.677 176.870 -0.031 0.000 1.089 314 L CA -0.701 54.115 54.840 -0.040 0.000 0.802 314 L CB 0.938 42.979 42.059 -0.030 0.000 1.180 314 L HN -0.050 nan 8.230 nan 0.000 0.454 315 D N 1.566 121.946 120.400 -0.033 0.000 2.304 315 D HA 0.311 4.949 4.640 -0.003 0.000 0.250 315 D C -1.867 174.431 176.300 -0.004 0.000 1.107 315 D CA -0.706 53.283 54.000 -0.018 0.000 0.885 315 D CB 1.245 42.032 40.800 -0.022 0.000 1.192 315 D HN 0.292 nan 8.370 nan 0.000 0.436 319 E N 1.813 122.135 120.200 0.204 0.000 2.313 319 E HA 0.640 4.988 4.350 -0.003 0.000 0.276 319 E C 1.007 177.712 176.600 0.175 0.000 1.031 319 E CA 0.389 56.898 56.400 0.181 0.000 0.857 319 E CB 1.903 31.720 29.700 0.194 0.000 1.040 319 E HN 0.915 nan 8.360 nan 0.000 0.408 320 A N 4.886 127.739 122.820 0.055 0.000 2.016 320 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 320 A C 1.703 179.280 177.584 -0.011 0.000 1.162 320 A CA 1.145 53.202 52.037 0.034 0.000 0.662 320 A CB -0.334 18.669 19.000 0.005 0.000 0.812 320 A HN 0.746 nan 8.150 nan 0.000 0.450 321 K N -1.394 118.935 120.400 -0.118 0.000 2.362 321 K HA -0.195 4.123 4.320 -0.003 0.000 0.202 321 K C 1.006 177.491 176.600 -0.190 0.000 1.045 321 K CA 1.624 57.792 56.287 -0.197 0.000 0.936 321 K CB -0.533 31.783 32.500 -0.308 0.000 0.747 321 K HN 0.475 nan 8.250 nan 0.000 0.467 322 Y N 1.412 121.735 120.300 0.039 0.000 2.544 322 Y HA 0.212 4.760 4.550 -0.003 0.000 0.286 322 Y C 1.213 177.130 175.900 0.028 0.000 1.141 322 Y CA -0.466 57.666 58.100 0.053 0.000 1.299 322 Y CB -0.087 38.417 38.460 0.073 0.000 1.030 322 Y HN -0.053 nan 8.280 nan 0.000 0.543 326 P HA 0.247 nan 4.420 nan 0.000 0.217 326 P C 2.199 179.457 177.300 -0.070 0.000 1.154 326 P CA 1.207 64.282 63.100 -0.042 0.000 0.841 326 P CB -0.379 31.297 31.700 -0.039 0.000 0.790 327 V N 0.891 120.792 119.914 -0.022 0.000 2.324 327 V HA -0.269 3.849 4.120 -0.003 0.000 0.250 327 V C 2.783 178.920 176.094 0.071 0.000 1.060 327 V CA 3.530 65.851 62.300 0.036 0.000 1.042 327 V CB -1.929 30.019 31.823 0.208 0.000 0.650 327 V HN 0.104 nan 8.190 nan 0.000 0.450 328 L N -1.314 119.937 121.223 0.046 0.000 1.970 328 L HA -0.093 4.245 4.340 -0.003 0.000 0.212 328 L C 2.917 179.778 176.870 -0.014 0.000 1.071 328 L CA 4.667 59.520 54.840 0.022 0.000 0.751 328 L CB -2.207 39.845 42.059 -0.013 0.000 0.889 328 L HN 1.093 nan 8.230 nan 0.000 0.432 329 W N -0.467 120.810 121.300 -0.039 0.000 2.311 329 W HA -0.155 4.503 4.660 -0.003 0.000 0.326 329 W C 3.027 179.502 176.519 -0.073 0.000 1.239 329 W CA 3.656 60.972 57.345 -0.048 0.000 1.258 329 W CB -1.410 28.023 29.460 -0.045 0.000 1.165 329 W HN 0.755 nan 8.180 nan 0.000 0.466 330 K N -0.830 119.474 120.400 -0.160 0.000 2.032 330 K HA -0.124 4.194 4.320 -0.003 0.000 0.209 330 K C 1.813 178.273 176.600 -0.233 0.000 1.048 330 K CA 1.825 57.949 56.287 -0.272 0.000 0.927 330 K CB -1.569 30.631 32.500 -0.500 0.000 0.712 330 K HN 0.746 nan 8.250 nan 0.000 0.441 331 Y N 0.063 120.366 120.300 0.004 0.000 2.502 331 Y HA 0.327 4.876 4.550 -0.003 0.000 0.295 331 Y C 2.465 178.354 175.900 -0.018 0.000 1.193 331 Y CA 0.202 58.308 58.100 0.010 0.000 1.295 331 Y CB -0.843 37.609 38.460 -0.012 0.000 1.059 331 Y HN 0.199 nan 8.280 nan 0.000 0.514 332 L N -1.774 119.489 121.223 0.068 0.000 2.221 332 L HA -0.032 4.306 4.340 -0.003 0.000 0.202 332 L C 2.395 179.332 176.870 0.112 0.000 1.074 332 L CA 1.516 56.381 54.840 0.041 0.000 0.795 332 L CB -1.890 40.158 42.059 -0.018 0.000 0.960 332 L HN 0.456 nan 8.230 nan 0.000 0.458 333 Y N -0.729 119.606 120.300 0.059 0.000 2.184 333 Y HA -0.083 4.465 4.550 -0.003 0.000 0.290 333 Y C 2.702 178.649 175.900 0.078 0.000 1.129 333 Y CA 0.833 58.965 58.100 0.053 0.000 1.144 333 Y CB -1.156 37.309 38.460 0.009 0.000 0.995 333 Y HN 0.476 nan 8.280 nan 0.000 0.513 334 R N -0.424 120.124 120.500 0.081 0.000 2.152 334 R HA -0.132 4.206 4.340 -0.003 0.000 0.232 334 R C 2.098 178.481 176.300 0.139 0.000 1.117 334 R CA 1.691 57.850 56.100 0.098 0.000 0.981 334 R CB -1.081 29.289 30.300 0.117 0.000 0.870 334 R HN 0.723 nan 8.270 nan 0.000 0.451 335 Y N 1.365 121.701 120.300 0.060 0.000 2.220 335 Y HA -0.099 4.449 4.550 -0.004 0.000 0.291 335 Y C 2.326 178.242 175.900 0.027 0.000 1.129 335 Y CA 1.221 59.351 58.100 0.050 0.000 1.161 335 Y CB -0.097 38.395 38.460 0.053 0.000 0.997 335 Y HN 0.035 nan 8.280 nan 0.000 0.522 336 A N 0.771 123.683 122.820 0.153 0.000 1.826 336 A HA -0.141 4.177 4.320 -0.003 0.000 0.214 336 A C 2.144 179.713 177.584 -0.025 0.000 1.212 336 A CA 1.776 53.856 52.037 0.072 0.000 0.605 336 A CB -0.702 18.372 19.000 0.124 0.000 0.861 336 A HN 0.447 nan 8.150 nan 0.000 0.447 337 K N 0.383 120.784 120.400 0.002 0.000 2.127 337 K HA -0.228 4.091 4.320 -0.003 0.000 0.212 337 K C 1.254 177.833 176.600 -0.035 0.000 1.050 337 K CA 1.535 57.817 56.287 -0.008 0.000 0.929 337 K CB -0.489 32.013 32.500 0.003 0.000 0.715 337 K HN 0.543 nan 8.250 nan 0.000 0.457 352 Y N 3.727 124.031 120.300 0.008 0.000 2.555 352 Y HA 0.447 4.996 4.550 -0.002 0.000 0.326 352 Y C -1.758 174.141 175.900 -0.001 0.000 0.984 352 Y CA -2.216 55.888 58.100 0.005 0.000 1.298 352 Y CB 1.896 40.358 38.460 0.004 0.000 1.094 352 Y HN 0.452 nan 8.280 nan 0.000 0.500 353 P HA -0.101 nan 4.420 nan 0.000 0.230 353 P C 0.856 178.186 177.300 0.049 0.000 1.158 353 P CA 1.056 64.181 63.100 0.041 0.000 0.769 353 P CB 0.571 32.276 31.700 0.009 0.000 0.807 354 N N 0.117 118.862 118.700 0.076 0.000 2.289 354 N HA -0.090 4.648 4.740 -0.003 0.000 0.184 354 N C 0.683 176.221 175.510 0.047 0.000 1.016 354 N CA 0.688 53.772 53.050 0.058 0.000 0.872 354 N CB -0.544 37.981 38.487 0.065 0.000 0.973 354 N HN 0.132 nan 8.380 nan 0.000 0.433 355 N N 1.788 120.530 118.700 0.071 0.000 2.411 355 N HA 0.068 4.806 4.740 -0.003 0.000 0.259 355 N C -1.776 173.752 175.510 0.030 0.000 1.103 355 N CA -1.741 51.337 53.050 0.047 0.000 0.954 355 N CB 1.287 39.814 38.487 0.068 0.000 1.085 355 N HN 0.076 nan 8.380 nan 0.000 0.485 356 P HA -0.040 nan 4.420 nan 0.000 0.236 356 P C 0.180 177.473 177.300 -0.012 0.000 1.177 356 P CA 0.915 64.014 63.100 -0.002 0.000 0.773 356 P CB 0.453 32.150 31.700 -0.006 0.000 0.878 357 Q N 0.288 120.084 119.800 -0.007 0.000 2.280 357 Q HA 0.081 4.419 4.340 -0.003 0.000 0.202 357 Q C 0.356 176.348 176.000 -0.014 0.000 0.903 357 Q CA -0.155 55.639 55.803 -0.015 0.000 0.948 357 Q CB -0.041 28.692 28.738 -0.008 0.000 1.058 357 Q HN 0.207 nan 8.270 nan 0.000 0.493 358 S N -0.536 115.162 115.700 -0.003 0.000 2.505 358 S HA 0.365 4.833 4.470 -0.003 0.000 0.276 358 S C -0.049 174.521 174.600 -0.050 0.000 1.274 358 S CA -0.693 57.510 58.200 0.004 0.000 1.053 358 S CB 1.207 64.430 63.200 0.039 0.000 0.919 358 S HN -0.014 nan 8.310 nan 0.000 0.490 359 V N 4.059 123.926 119.914 -0.078 0.000 2.444 359 V HA 0.475 4.593 4.120 -0.003 0.000 0.294 359 V C 0.843 176.857 176.094 -0.133 0.000 1.022 359 V CA -0.618 61.563 62.300 -0.197 0.000 0.850 359 V CB 1.603 33.173 31.823 -0.421 0.000 0.992 359 V HN 1.135 nan 8.190 nan 0.000 0.426 360 T N 3.385 117.874 114.554 -0.109 0.000 2.813 360 T HA 0.400 4.748 4.350 -0.003 0.000 0.297 360 T C 0.368 175.110 174.700 0.070 0.000 1.036 360 T CA -0.349 61.737 62.100 -0.023 0.000 1.044 360 T CB 0.767 69.604 68.868 -0.052 0.000 0.993 360 T HN 0.574 nan 8.240 nan 0.000 0.535 361 R N 0.277 120.852 120.500 0.125 0.000 2.652 361 R HA 0.283 4.621 4.340 -0.003 0.000 0.271 361 R C 0.408 176.762 176.300 0.090 0.000 1.129 361 R CA -0.563 55.637 56.100 0.167 0.000 1.200 361 R CB 0.166 30.529 30.300 0.105 0.000 1.146 361 R HN 0.724 nan 8.270 nan 0.000 0.581 362 T N 1.927 116.536 114.554 0.091 0.000 2.908 362 T HA -0.009 4.339 4.350 -0.003 0.000 0.301 362 T C 0.320 175.038 174.700 0.030 0.000 1.019 362 T CA 0.081 62.219 62.100 0.063 0.000 1.152 362 T CB 0.145 69.056 68.868 0.071 0.000 0.966 362 T HN 0.280 nan 8.240 nan 0.000 0.540 363 L N 4.751 125.968 121.223 -0.009 0.000 2.454 363 L HA 0.222 4.560 4.340 -0.003 0.000 0.284 363 L C 0.893 177.795 176.870 0.053 0.000 1.139 363 L CA -0.390 54.411 54.840 -0.066 0.000 0.911 363 L CB -0.120 41.855 42.059 -0.140 0.000 1.262 363 L HN 0.797 nan 8.230 nan 0.000 0.453 364 S N 3.107 118.872 115.700 0.108 0.000 2.669 364 S HA 0.404 4.872 4.470 -0.003 0.000 0.270 364 S C 1.428 176.144 174.600 0.192 0.000 1.225 364 S CA -0.161 58.121 58.200 0.136 0.000 0.991 364 S CB 1.717 64.988 63.200 0.117 0.000 0.987 364 S HN 0.697 nan 8.310 nan 0.000 0.552 365 A N 1.438 124.364 122.820 0.175 0.000 1.997 365 A HA -0.172 4.146 4.320 -0.003 0.000 0.221 365 A C 2.178 179.939 177.584 0.295 0.000 1.172 365 A CA 1.856 54.025 52.037 0.220 0.000 0.645 365 A CB -0.814 18.289 19.000 0.172 0.000 0.813 365 A HN 0.788 nan 8.150 nan 0.000 0.454 366 R N -2.344 118.254 120.500 0.162 0.000 2.276 366 R HA 0.058 4.396 4.340 -0.003 0.000 0.203 366 R C 1.586 177.787 176.300 -0.166 0.000 1.017 366 R CA 0.566 56.646 56.100 -0.033 0.000 1.010 366 R CB -0.873 29.392 30.300 -0.059 0.000 0.900 366 R HN 0.697 nan 8.270 nan 0.000 0.469 367 Y N 0.448 120.711 120.300 -0.062 0.000 2.298 367 Y HA -0.363 4.185 4.550 -0.003 0.000 0.287 367 Y C 1.613 177.343 175.900 -0.284 0.000 1.164 367 Y CA 1.729 59.747 58.100 -0.135 0.000 1.229 367 Y CB -0.263 38.180 38.460 -0.027 0.000 0.977 367 Y HN 0.335 nan 8.280 nan 0.000 0.538 368 Y N -1.206 119.038 120.300 -0.094 0.000 2.352 368 Y HA -0.057 4.491 4.550 -0.003 0.000 0.292 368 Y C 1.907 177.691 175.900 -0.194 0.000 1.136 368 Y CA 1.058 59.092 58.100 -0.111 0.000 1.227 368 Y CB -0.817 37.727 38.460 0.139 0.000 0.991 368 Y HN -0.093 nan 8.280 nan 0.000 0.545 369 K N 0.240 120.155 120.400 -0.808 0.000 2.057 369 K HA -0.133 4.185 4.320 -0.003 0.000 0.207 369 K C 0.542 176.927 176.600 -0.359 0.000 1.049 369 K CA 1.811 57.766 56.287 -0.553 0.000 0.931 369 K CB -0.155 31.991 32.500 -0.590 0.000 0.714 369 K HN 0.673 nan 8.250 nan 0.000 0.440 370 D N -4.128 115.992 120.400 -0.466 0.000 2.456 370 D HA -0.001 4.637 4.640 -0.003 0.000 0.530 370 D C 0.751 176.741 176.300 -0.517 0.000 1.034 370 D CA 0.396 54.164 54.000 -0.386 0.000 1.092 370 D CB -0.689 39.935 40.800 -0.293 0.000 1.552 370 D HN 0.142 nan 8.370 nan 0.000 0.388 371 G N 1.025 109.291 108.800 -0.890 0.000 2.203 371 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.263 371 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.263 371 G C 1.331 175.921 174.900 -0.517 0.000 1.012 371 G CA 0.950 45.179 45.100 -1.452 0.000 0.749 371 G HN 1.082 nan 8.290 nan 0.000 0.512 372 A N -0.258 122.380 122.820 -0.304 0.000 1.940 372 A HA 0.011 4.329 4.320 -0.003 0.000 0.219 372 A C 2.070 179.660 177.584 0.009 0.000 1.176 372 A CA 2.264 54.231 52.037 -0.117 0.000 0.631 372 A CB -0.327 18.599 19.000 -0.124 0.000 0.814 372 A HN 0.625 nan 8.150 nan 0.000 0.446 373 E N -0.552 119.700 120.200 0.086 0.000 2.130 373 E HA -0.082 4.266 4.350 -0.003 0.000 0.196 373 E C 0.107 176.793 176.600 0.144 0.000 0.998 373 E CA 1.153 57.636 56.400 0.139 0.000 0.806 373 E CB -0.169 29.644 29.700 0.189 0.000 0.738 373 E HN 0.709 nan 8.360 nan 0.000 0.459 374 I N 0.966 121.685 120.570 0.248 0.000 2.517 374 I HA 0.262 4.430 4.170 -0.003 0.000 0.280 374 I C -1.153 175.059 176.117 0.158 0.000 1.061 374 I CA -0.313 61.077 61.300 0.151 0.000 1.091 374 I CB 1.234 39.254 38.000 0.034 0.000 1.205 374 I HN -0.130 nan 8.210 nan 0.000 0.459 375 L N 6.088 127.337 121.223 0.043 0.000 2.356 375 L HA 0.573 4.911 4.340 -0.003 0.000 0.277 375 L C -0.325 176.503 176.870 -0.070 0.000 0.996 375 L CA -0.946 53.894 54.840 0.000 0.000 0.822 375 L CB 2.248 44.292 42.059 -0.025 0.000 1.256 375 L HN 0.384 nan 8.230 nan 0.000 0.413 376 I N 1.533 122.070 120.570 -0.055 0.000 2.416 376 I HA 0.113 4.281 4.170 -0.003 0.000 0.288 376 I C 0.236 176.286 176.117 -0.111 0.000 1.051 376 I CA 0.004 61.249 61.300 -0.092 0.000 1.375 376 I CB 0.938 38.913 38.000 -0.042 0.000 1.407 376 I HN 0.594 nan 8.210 nan 0.000 0.516 377 D N 5.374 125.651 120.400 -0.205 0.000 2.339 377 D HA 0.194 4.832 4.640 -0.003 0.000 0.245 377 D C 0.602 176.899 176.300 -0.006 0.000 1.115 377 D CA 0.006 53.922 54.000 -0.139 0.000 0.917 377 D CB 0.999 41.644 40.800 -0.258 0.000 1.192 377 D HN 0.427 nan 8.370 nan 0.000 0.428 378 R N 1.208 121.743 120.500 0.059 0.000 2.566 378 R HA 0.300 4.638 4.340 -0.003 0.000 0.388 378 R C 0.076 176.492 176.300 0.193 0.000 0.989 378 R CA 0.156 56.330 56.100 0.122 0.000 1.164 378 R CB 1.010 31.381 30.300 0.118 0.000 1.459 378 R HN 0.636 nan 8.270 nan 0.000 0.553 379 G N 0.296 109.162 108.800 0.109 0.000 2.247 379 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.111 379 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.111 379 G C -0.928 173.958 174.900 -0.023 0.000 1.045 379 G CA -0.191 44.894 45.100 -0.024 0.000 0.715 379 G HN 0.133 nan 8.290 nan 0.000 0.485 380 W N 0.235 121.582 121.300 0.079 0.000 2.381 380 W HA 0.717 5.375 4.660 -0.003 0.000 0.329 380 W C -0.020 176.540 176.519 0.069 0.000 1.157 380 W CA -0.427 56.965 57.345 0.078 0.000 1.240 380 W CB 1.678 31.192 29.460 0.091 0.000 1.199 380 W HN 0.463 nan 8.180 nan 0.000 0.579 384 T N -0.065 114.492 114.554 0.004 0.000 3.051 384 T HA 0.316 4.664 4.350 -0.003 0.000 0.269 384 T C 1.642 176.347 174.700 0.009 0.000 1.127 384 T CA 2.163 64.266 62.100 0.005 0.000 1.107 384 T CB -0.558 68.311 68.868 0.002 0.000 0.898 384 T HN 1.209 nan 8.240 nan 0.000 0.517 385 G N 0.008 108.816 108.800 0.012 0.000 3.141 385 G HA2 0.305 4.263 3.960 -0.003 0.000 0.218 385 G HA3 0.305 4.263 3.960 -0.003 0.000 0.218 385 G C 1.004 175.908 174.900 0.007 0.000 1.170 385 G CA 0.068 45.176 45.100 0.013 0.000 0.769 385 G HN 0.640 nan 8.290 nan 0.000 0.546 386 E N -1.006 119.198 120.200 0.006 0.000 2.641 386 E HA 0.153 4.501 4.350 -0.003 0.000 0.224 386 E C 2.303 178.904 176.600 0.003 0.000 0.951 386 E CA 0.291 56.693 56.400 0.004 0.000 1.102 386 E CB 0.614 30.318 29.700 0.006 0.000 1.091 386 E HN 0.368 nan 8.360 nan 0.000 0.507 387 K N 1.227 121.628 120.400 0.003 0.000 2.076 387 K HA 0.030 4.348 4.320 -0.003 0.000 0.204 387 K C 0.660 177.260 176.600 0.001 0.000 1.051 387 K CA 1.758 58.047 56.287 0.002 0.000 0.949 387 K CB -0.484 32.017 32.500 0.002 0.000 0.726 387 K HN 0.240 nan 8.250 nan 0.000 0.443 388 D N -3.124 117.276 120.400 0.001 0.000 2.861 388 D HA 0.509 5.147 4.640 -0.003 0.000 0.216 388 D C 0.458 176.755 176.300 -0.005 0.000 1.323 388 D CA -0.041 53.958 54.000 -0.002 0.000 0.917 388 D CB -0.314 40.485 40.800 -0.001 0.000 1.582 388 D HN 0.653 nan 8.370 nan 0.000 0.576 389 F N -0.064 119.879 119.950 -0.012 0.000 2.307 389 F HA 0.167 4.692 4.527 -0.003 0.000 0.301 389 F C 1.546 177.331 175.800 -0.025 0.000 1.076 389 F CA 1.800 59.788 58.000 -0.020 0.000 1.383 389 F CB -0.531 38.448 39.000 -0.035 0.000 1.055 389 F HN 0.605 nan 8.300 nan 0.000 0.526 390 D N -0.270 120.116 120.400 -0.023 0.000 2.538 390 D HA 0.152 4.790 4.640 -0.003 0.000 0.234 390 D C -0.522 175.773 176.300 -0.009 0.000 1.191 390 D CA -0.072 53.914 54.000 -0.023 0.000 0.828 390 D CB -0.455 40.331 40.800 -0.024 0.000 0.981 390 D HN 0.333 nan 8.370 nan 0.000 0.490 391 D N 1.399 121.798 120.400 -0.001 0.000 2.434 391 D HA -0.013 4.625 4.640 -0.003 0.000 0.252 391 D C -1.147 175.161 176.300 0.014 0.000 1.185 391 D CA -1.460 52.545 54.000 0.008 0.000 0.886 391 D CB 1.338 42.146 40.800 0.014 0.000 1.148 391 D HN 0.036 nan 8.370 nan 0.000 0.483 392 P HA -0.164 nan 4.420 nan 0.000 0.216 392 P C 1.243 178.558 177.300 0.025 0.000 1.153 392 P CA 0.557 63.664 63.100 0.013 0.000 0.858 392 P CB 0.309 32.016 31.700 0.011 0.000 0.789 393 L N -2.007 119.240 121.223 0.040 0.000 2.592 393 L HA 0.217 4.555 4.340 -0.003 0.000 0.227 393 L C 1.281 178.230 176.870 0.131 0.000 1.127 393 L CA 1.281 56.164 54.840 0.071 0.000 0.884 393 L CB -0.946 41.150 42.059 0.062 0.000 1.065 393 L HN -0.166 nan 8.230 nan 0.000 0.457 394 N N -0.991 117.768 118.700 0.099 0.000 2.348 394 N HA 0.008 4.746 4.740 -0.003 0.000 0.183 394 N C 1.663 177.234 175.510 0.103 0.000 1.094 394 N CA 1.017 54.144 53.050 0.128 0.000 0.885 394 N CB 0.425 38.954 38.487 0.069 0.000 1.065 394 N HN 0.416 nan 8.380 nan 0.000 0.472 395 Q N 0.497 120.326 119.800 0.048 0.000 2.437 395 Q HA -0.017 4.321 4.340 -0.003 0.000 0.210 395 Q C 1.713 177.704 176.000 -0.015 0.000 0.972 395 Q CA 1.277 57.087 55.803 0.012 0.000 0.903 395 Q CB -0.816 27.919 28.738 -0.004 0.000 0.967 395 Q HN 0.568 nan 8.270 nan 0.000 0.486 396 Q N -1.037 118.743 119.800 -0.034 0.000 2.331 396 Q HA -0.026 4.312 4.340 -0.003 0.000 0.203 396 Q C 0.122 175.925 176.000 -0.329 0.000 0.944 396 Q CA 0.282 55.976 55.803 -0.182 0.000 0.892 396 Q CB 0.284 28.880 28.738 -0.238 0.000 0.983 396 Q HN 0.850 nan 8.270 nan 0.000 0.482 400 R N 1.325 121.837 120.500 0.021 0.000 2.604 400 R HA 0.795 5.133 4.340 -0.003 0.000 0.287 400 R C -0.456 175.875 176.300 0.051 0.000 0.970 400 R CA -0.981 55.150 56.100 0.052 0.000 0.946 400 R CB 2.245 32.586 30.300 0.069 0.000 1.127 400 R HN 0.400 nan 8.270 nan 0.000 0.473 401 R N 2.238 122.791 120.500 0.088 0.000 2.528 401 R HA 0.303 4.641 4.340 -0.003 0.000 0.271 401 R C -0.187 176.192 176.300 0.132 0.000 1.056 401 R CA -0.684 55.481 56.100 0.109 0.000 1.117 401 R CB 0.774 31.114 30.300 0.067 0.000 1.085 401 R HN 0.589 nan 8.270 nan 0.000 0.530 402 L N 1.427 122.783 121.223 0.221 0.000 2.467 402 L HA 0.103 4.441 4.340 -0.003 0.000 0.270 402 L C 0.966 177.872 176.870 0.059 0.000 1.205 402 L CA 0.003 54.909 54.840 0.110 0.000 0.828 402 L CB 0.709 42.821 42.059 0.089 0.000 1.101 402 L HN 0.763 nan 8.230 nan 0.000 0.479 403 T N -1.293 113.126 114.554 -0.224 0.000 2.882 403 T HA 0.258 4.607 4.350 -0.003 0.000 0.287 403 T C -1.908 172.702 174.700 -0.150 0.000 1.014 403 T CA -1.782 60.042 62.100 -0.460 0.000 1.049 403 T CB 1.375 69.894 68.868 -0.581 0.000 1.001 403 T HN 0.338 nan 8.240 nan 0.000 0.525 404 P HA -0.076 nan 4.420 nan 0.000 0.218 404 P C 1.649 178.882 177.300 -0.112 0.000 1.148 404 P CA 0.674 63.710 63.100 -0.108 0.000 0.822 404 P CB 0.062 31.728 31.700 -0.056 0.000 0.784 405 R N 0.725 121.167 120.500 -0.097 0.000 2.081 405 R HA -0.131 4.207 4.340 -0.003 0.000 0.235 405 R C 1.971 178.162 176.300 -0.183 0.000 1.131 405 R CA 1.810 57.855 56.100 -0.091 0.000 0.960 405 R CB -1.146 29.128 30.300 -0.044 0.000 0.856 405 R HN 0.184 nan 8.270 nan 0.000 0.436 406 E N -0.805 119.286 120.200 -0.183 0.000 2.072 406 E HA -0.177 4.171 4.350 -0.003 0.000 0.191 406 E C 2.186 178.625 176.600 -0.268 0.000 0.985 406 E CA 1.461 57.751 56.400 -0.184 0.000 0.801 406 E CB -0.236 29.380 29.700 -0.141 0.000 0.750 406 E HN 0.335 nan 8.360 nan 0.000 0.452 407 C N 0.917 120.017 119.300 -0.334 0.000 2.401 407 C HA -0.209 4.249 4.460 -0.003 0.000 0.276 407 C C 2.925 177.382 174.990 -0.889 0.000 1.233 407 C CA 0.952 59.671 59.018 -0.499 0.000 1.753 407 C CB -1.099 26.406 27.740 -0.392 0.000 2.029 407 C HN 0.545 nan 8.230 nan 0.000 0.478 408 A N 0.330 122.421 122.820 -1.215 0.000 1.917 408 A HA -0.246 4.072 4.320 -0.003 0.000 0.219 408 A C 2.216 179.554 177.584 -0.411 0.000 1.182 408 A CA 1.893 53.297 52.037 -1.056 0.000 0.633 408 A CB -0.561 17.999 19.000 -0.734 0.000 0.819 408 A HN 0.686 nan 8.150 nan 0.000 0.448 409 R N -1.424 118.897 120.500 -0.297 0.000 2.066 409 R HA 0.011 4.349 4.340 -0.003 0.000 0.232 409 R C 1.091 177.310 176.300 -0.136 0.000 1.131 409 R CA 0.712 56.715 56.100 -0.161 0.000 0.955 409 R CB -0.631 29.593 30.300 -0.126 0.000 0.851 409 R HN 0.482 nan 8.270 nan 0.000 0.432 413 F N 0.958 120.797 119.950 -0.183 0.000 2.811 413 F HA 0.455 4.980 4.527 -0.003 0.000 0.301 413 F C 1.044 176.720 175.800 -0.207 0.000 1.151 413 F CA 0.667 58.518 58.000 -0.249 0.000 1.412 413 F CB 0.750 39.380 39.000 -0.616 0.000 1.113 413 F HN 0.192 nan 8.300 nan 0.000 0.579 414 E N -0.145 120.045 120.200 -0.016 0.000 2.354 414 E HA 0.597 4.945 4.350 -0.003 0.000 0.283 414 E C -0.924 175.671 176.600 -0.009 0.000 0.938 414 E CA -0.597 55.807 56.400 0.006 0.000 0.777 414 E CB 1.227 30.908 29.700 -0.031 0.000 1.222 414 E HN -0.004 nan 8.360 nan 0.000 0.423 415 A N 3.979 126.807 122.820 0.013 0.000 2.280 415 A HA 0.671 4.989 4.320 -0.003 0.000 0.268 415 A C -2.265 175.316 177.584 -0.005 0.000 1.111 415 A CA -1.312 50.728 52.037 0.004 0.000 0.814 415 A CB -0.140 18.870 19.000 0.017 0.000 1.093 415 A HN 0.538 nan 8.150 nan 0.000 0.498 416 P HA 0.277 nan 4.420 nan 0.000 0.271 416 P C 0.885 178.183 177.300 -0.004 0.000 1.220 416 P CA 1.677 64.770 63.100 -0.012 0.000 0.768 416 P CB 0.691 32.385 31.700 -0.010 0.000 0.848 417 G N 2.564 111.360 108.800 -0.007 0.000 2.205 417 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.269 417 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.269 417 G C 1.122 176.027 174.900 0.008 0.000 0.977 417 G CA 0.283 45.383 45.100 -0.000 0.000 0.652 417 G HN 0.531 nan 8.290 nan 0.000 0.539 418 E N -0.135 120.072 120.200 0.013 0.000 2.021 418 E HA 0.252 4.600 4.350 -0.003 0.000 0.189 418 E C 1.960 178.580 176.600 0.034 0.000 0.980 418 E CA 1.050 57.464 56.400 0.024 0.000 0.803 418 E CB -0.310 29.408 29.700 0.030 0.000 0.766 418 E HN 1.573 nan 8.360 nan 0.000 0.449 419 A N 1.159 124.004 122.820 0.043 0.000 2.800 419 A HA -0.242 4.076 4.320 -0.003 0.000 0.292 419 A C 0.873 178.504 177.584 0.079 0.000 1.474 419 A CA 1.211 53.284 52.037 0.060 0.000 0.744 419 A CB -2.006 17.019 19.000 0.042 0.000 1.044 419 A HN 0.228 nan 8.150 nan 0.000 0.489 420 K N -1.432 119.030 120.400 0.104 0.000 2.358 420 K HA 0.207 4.525 4.320 -0.003 0.000 0.197 420 K C 0.210 176.895 176.600 0.141 0.000 1.025 420 K CA -0.167 56.178 56.287 0.097 0.000 1.104 420 K CB 0.304 32.848 32.500 0.074 0.000 0.855 420 K HN 0.567 nan 8.250 nan 0.000 0.531 421 F N 2.293 122.263 119.950 0.032 0.000 2.484 421 F HA 0.089 4.615 4.527 -0.003 0.000 0.360 421 F C 0.217 176.031 175.800 0.024 0.000 1.101 421 F CA -0.196 57.830 58.000 0.043 0.000 1.251 421 F CB 0.519 39.577 39.000 0.095 0.000 1.132 421 F HN -0.245 nan 8.300 nan 0.000 0.570 422 R N 5.444 125.649 120.500 -0.492 0.000 2.207 422 R HA 0.565 4.903 4.340 -0.003 0.000 0.334 422 R C -0.143 175.933 176.300 -0.373 0.000 1.013 422 R CA -0.168 55.732 56.100 -0.333 0.000 0.858 422 R CB 0.788 30.913 30.300 -0.292 0.000 1.094 422 R HN 0.616 nan 8.270 nan 0.000 0.457 423 I N 4.012 124.524 120.570 -0.097 0.000 2.313 423 I HA 0.315 4.483 4.170 -0.003 0.000 0.286 423 I C -1.614 174.471 176.117 -0.054 0.000 1.091 423 I CA -1.833 59.456 61.300 -0.019 0.000 1.216 423 I CB 0.171 38.248 38.000 0.128 0.000 1.434 423 I HN 0.655 nan 8.210 nan 0.000 0.487 424 P HA 0.170 nan 4.420 nan 0.000 0.257 424 P C 0.046 177.305 177.300 -0.068 0.000 1.281 424 P CA 0.616 63.665 63.100 -0.086 0.000 0.826 424 P CB -0.091 31.541 31.700 -0.113 0.000 1.237 425 V N -2.406 117.475 119.914 -0.056 0.000 2.850 425 V HA 0.654 4.773 4.120 -0.003 0.000 0.315 425 V C 0.598 176.680 176.094 -0.020 0.000 1.064 425 V CA -1.090 61.186 62.300 -0.040 0.000 0.979 425 V CB 1.097 32.890 31.823 -0.049 0.000 1.039 425 V HN 0.127 nan 8.190 nan 0.000 0.452 426 S N 0.707 116.404 115.700 -0.005 0.000 2.580 426 S HA 0.056 4.524 4.470 -0.003 0.000 0.266 426 S C 0.691 175.289 174.600 -0.003 0.000 1.354 426 S CA 0.487 58.692 58.200 0.008 0.000 1.008 426 S CB 0.406 63.619 63.200 0.021 0.000 0.898 426 S HN 0.837 nan 8.310 nan 0.000 0.555 427 D N 1.648 122.058 120.400 0.015 0.000 2.127 427 D HA -0.116 4.522 4.640 -0.003 0.000 0.190 427 D C 2.138 178.421 176.300 -0.030 0.000 1.000 427 D CA 2.343 56.319 54.000 -0.039 0.000 0.839 427 D CB -1.187 39.695 40.800 0.137 0.000 0.955 427 D HN 0.787 nan 8.370 nan 0.000 0.446 428 T N 1.183 115.840 114.554 0.172 0.000 2.624 428 T HA -0.217 4.131 4.350 -0.003 0.000 0.268 428 T C 1.853 176.618 174.700 0.108 0.000 1.041 428 T CA 1.415 63.671 62.100 0.260 0.000 1.159 428 T CB -0.310 68.645 68.868 0.145 0.000 0.863 428 T HN 0.143 nan 8.240 nan 0.000 0.434 429 Q N 0.906 120.702 119.800 -0.007 0.000 2.045 429 Q HA -0.123 4.215 4.340 -0.003 0.000 0.206 429 Q C 2.829 178.769 176.000 -0.100 0.000 0.991 429 Q CA 1.927 57.688 55.803 -0.070 0.000 0.851 429 Q CB -1.060 27.652 28.738 -0.042 0.000 0.911 429 Q HN 0.614 nan 8.270 nan 0.000 0.418 430 A N 0.507 123.253 122.820 -0.124 0.000 1.869 430 A HA -0.250 4.068 4.320 -0.003 0.000 0.218 430 A C 1.988 179.537 177.584 -0.058 0.000 1.203 430 A CA 1.921 53.835 52.037 -0.204 0.000 0.638 430 A CB -1.223 17.718 19.000 -0.097 0.000 0.831 430 A HN 0.383 nan 8.150 nan 0.000 0.450 431 Y N -0.132 120.298 120.300 0.216 0.000 2.151 431 Y HA -0.229 4.319 4.550 -0.004 0.000 0.284 431 Y C 2.688 178.730 175.900 0.237 0.000 1.166 431 Y CA 1.729 60.022 58.100 0.320 0.000 1.163 431 Y CB -0.485 38.217 38.460 0.403 0.000 0.974 431 Y HN 0.272 nan 8.280 nan 0.000 0.511 432 R N -0.270 120.383 120.500 0.256 0.000 2.073 432 R HA -0.136 4.202 4.340 -0.003 0.000 0.229 432 R C 2.162 178.480 176.300 0.031 0.000 1.120 432 R CA 1.407 57.580 56.100 0.120 0.000 0.967 432 R CB -0.347 29.906 30.300 -0.078 0.000 0.862 432 R HN 0.471 nan 8.270 nan 0.000 0.436 433 Q N -0.434 119.304 119.800 -0.104 0.000 2.119 433 Q HA -0.101 4.237 4.340 -0.003 0.000 0.201 433 Q C 1.687 177.559 176.000 -0.213 0.000 0.972 433 Q CA 1.374 57.042 55.803 -0.224 0.000 0.847 433 Q CB -0.023 28.473 28.738 -0.404 0.000 0.903 433 Q HN 0.237 nan 8.270 nan 0.000 0.433 434 F N -0.166 119.781 119.950 -0.005 0.000 2.293 434 F HA 0.060 4.585 4.527 -0.003 0.000 0.297 434 F C 2.304 178.138 175.800 0.057 0.000 1.089 434 F CA 0.980 58.968 58.000 -0.019 0.000 1.377 434 F CB -0.899 38.072 39.000 -0.049 0.000 1.051 434 F HN 0.095 nan 8.300 nan 0.000 0.511 435 G N -0.537 108.425 108.800 0.270 0.000 2.462 435 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.220 435 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.220 435 G C 1.385 176.385 174.900 0.167 0.000 1.121 435 G CA 1.059 46.289 45.100 0.215 0.000 0.758 435 G HN 0.382 nan 8.290 nan 0.000 0.559 436 N N -0.895 117.890 118.700 0.141 0.000 2.236 436 N HA 0.196 4.934 4.740 -0.003 0.000 0.196 436 N C 0.579 176.170 175.510 0.135 0.000 1.114 436 N CA -0.276 52.844 53.050 0.117 0.000 0.859 436 N CB 0.605 39.140 38.487 0.079 0.000 0.982 436 N HN 0.099 nan 8.380 nan 0.000 0.493 437 S N -0.092 115.716 115.700 0.179 0.000 2.655 437 S HA 0.320 4.788 4.470 -0.003 0.000 0.265 437 S C 0.143 174.904 174.600 0.268 0.000 1.240 437 S CA -0.862 57.493 58.200 0.258 0.000 0.986 437 S CB 1.195 64.628 63.200 0.388 0.000 0.985 437 S HN 0.072 nan 8.310 nan 0.000 0.562 438 V N -0.508 119.585 119.914 0.298 0.000 2.997 438 V HA 0.581 4.699 4.120 -0.003 0.000 0.311 438 V C -0.090 176.181 176.094 0.295 0.000 1.066 438 V CA -0.882 61.596 62.300 0.296 0.000 1.039 438 V CB 0.886 32.883 31.823 0.291 0.000 1.081 438 V HN 0.488 nan 8.190 nan 0.000 0.467 439 V N 3.661 123.715 119.914 0.235 0.000 2.415 439 V HA 0.041 4.159 4.120 -0.003 0.000 0.267 439 V C 1.438 177.554 176.094 0.037 0.000 1.042 439 V CA 0.245 62.603 62.300 0.096 0.000 1.000 439 V CB 0.513 32.354 31.823 0.030 0.000 1.015 439 V HN 0.848 nan 8.190 nan 0.000 0.478 440 V N 7.827 127.668 119.914 -0.121 0.000 2.282 440 V HA -0.151 3.967 4.120 -0.003 0.000 0.249 440 V C 0.043 176.043 176.094 -0.157 0.000 1.057 440 V CA 2.574 64.747 62.300 -0.211 0.000 1.032 440 V CB -1.205 30.309 31.823 -0.514 0.000 0.645 440 V HN 0.828 nan 8.190 nan 0.000 0.447 441 P HA 0.015 nan 4.420 nan 0.000 0.236 441 P C 1.731 178.571 177.300 -0.766 0.000 1.177 441 P CA 0.748 63.644 63.100 -0.340 0.000 0.773 441 P CB 0.144 31.724 31.700 -0.200 0.000 0.878 442 V N -0.838 118.600 119.914 -0.793 0.000 2.358 442 V HA -0.183 3.935 4.120 -0.003 0.000 0.246 442 V C 2.180 177.794 176.094 -0.800 0.000 1.047 442 V CA 1.776 63.470 62.300 -1.010 0.000 1.035 442 V CB -1.333 30.045 31.823 -0.741 0.000 0.658 442 V HN -0.039 nan 8.190 nan 0.000 0.452 443 F N 0.421 120.238 119.950 -0.222 0.000 2.367 443 F HA 0.124 4.649 4.527 -0.002 0.000 0.298 443 F C 2.334 177.993 175.800 -0.235 0.000 1.094 443 F CA 0.855 58.791 58.000 -0.106 0.000 1.409 443 F CB -0.816 38.216 39.000 0.054 0.000 1.064 443 F HN 0.073 nan 8.300 nan 0.000 0.528 444 A N 0.168 122.901 122.820 -0.144 0.000 1.933 444 A HA -0.035 4.283 4.320 -0.003 0.000 0.218 444 A C 2.414 179.878 177.584 -0.200 0.000 1.175 444 A CA 1.670 53.594 52.037 -0.188 0.000 0.628 444 A CB -1.091 17.836 19.000 -0.122 0.000 0.814 444 A HN 0.287 nan 8.150 nan 0.000 0.444 445 A N -0.645 122.042 122.820 -0.221 0.000 1.872 445 A HA 0.069 4.387 4.320 -0.003 0.000 0.214 445 A C 2.214 179.746 177.584 -0.087 0.000 1.187 445 A CA 1.541 53.516 52.037 -0.104 0.000 0.614 445 A CB -0.937 18.030 19.000 -0.056 0.000 0.826 445 A HN 0.335 nan 8.150 nan 0.000 0.442 446 V N 0.112 119.943 119.914 -0.137 0.000 2.287 446 V HA -0.304 3.814 4.120 -0.003 0.000 0.248 446 V C 3.089 179.158 176.094 -0.042 0.000 1.053 446 V CA 2.127 64.419 62.300 -0.013 0.000 1.027 446 V CB -1.233 30.625 31.823 0.058 0.000 0.646 446 V HN 0.617 nan 8.190 nan 0.000 0.447 447 A N -0.727 121.878 122.820 -0.358 0.000 1.940 447 A HA -0.282 4.036 4.320 -0.003 0.000 0.219 447 A C 2.282 179.719 177.584 -0.246 0.000 1.176 447 A CA 2.154 53.791 52.037 -0.666 0.000 0.631 447 A CB -0.495 17.672 19.000 -1.388 0.000 0.814 447 A HN 0.556 nan 8.150 nan 0.000 0.446 448 K N -0.515 119.796 120.400 -0.149 0.000 2.063 448 K HA -0.102 4.216 4.320 -0.003 0.000 0.208 448 K C 1.843 178.454 176.600 0.019 0.000 1.048 448 K CA 1.586 57.846 56.287 -0.045 0.000 0.928 448 K CB -0.398 32.091 32.500 -0.018 0.000 0.713 448 K HN 0.519 nan 8.250 nan 0.000 0.442 449 L N 0.639 121.899 121.223 0.061 0.000 2.093 449 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 449 L C 2.204 179.274 176.870 0.333 0.000 1.085 449 L CA 0.967 55.894 54.840 0.144 0.000 0.755 449 L CB -0.356 41.755 42.059 0.087 0.000 0.904 449 L HN 0.171 nan 8.230 nan 0.000 0.435 450 L N -0.520 120.885 121.223 0.304 0.000 2.291 450 L HA -0.139 4.199 4.340 -0.003 0.000 0.214 450 L C 2.438 179.374 176.870 0.110 0.000 1.120 450 L CA 0.527 55.508 54.840 0.235 0.000 0.799 450 L CB -0.401 41.737 42.059 0.130 0.000 0.925 450 L HN 0.298 nan 8.230 nan 0.000 0.446 451 E N 0.702 120.936 120.200 0.057 0.000 2.113 451 E HA -0.272 4.077 4.350 -0.003 0.000 0.210 451 E C -0.639 175.985 176.600 0.041 0.000 1.040 451 E CA 2.229 58.643 56.400 0.023 0.000 0.847 451 E CB -0.566 29.152 29.700 0.030 0.000 0.755 451 E HN 0.352 nan 8.360 nan 0.000 0.459 452 P HA -0.101 nan 4.420 nan 0.000 0.217 452 P C 0.713 178.049 177.300 0.060 0.000 1.151 452 P CA 1.346 64.483 63.100 0.061 0.000 0.828 452 P CB 0.091 31.830 31.700 0.065 0.000 0.788 453 K N -0.490 119.963 120.400 0.087 0.000 2.147 453 K HA -0.059 4.260 4.320 -0.003 0.000 0.205 453 K C 1.979 178.607 176.600 0.047 0.000 1.049 453 K CA 1.152 57.489 56.287 0.084 0.000 0.936 453 K CB -1.047 31.555 32.500 0.170 0.000 0.722 453 K HN 0.168 nan 8.250 nan 0.000 0.446 454 I N 0.385 120.955 120.570 0.001 0.000 2.233 454 I HA -0.260 3.909 4.170 -0.003 0.000 0.243 454 I C 1.918 178.037 176.117 0.005 0.000 1.093 454 I CA 1.174 62.432 61.300 -0.069 0.000 1.380 454 I CB -0.127 37.690 38.000 -0.304 0.000 1.067 454 I HN 0.080 nan 8.210 nan 0.000 0.413 455 K N 0.296 120.716 120.400 0.034 0.000 2.097 455 K HA -0.258 4.060 4.320 -0.003 0.000 0.206 455 K C 2.139 178.775 176.600 0.058 0.000 1.049 455 K CA 1.367 57.696 56.287 0.069 0.000 0.933 455 K CB -0.189 32.352 32.500 0.068 0.000 0.717 455 K HN 0.352 nan 8.250 nan 0.000 0.442 456 Q N 0.509 120.335 119.800 0.044 0.000 2.002 456 Q HA -0.191 4.147 4.340 -0.003 0.000 0.204 456 Q C 2.112 178.135 176.000 0.039 0.000 0.988 456 Q CA 1.814 57.639 55.803 0.036 0.000 0.843 456 Q CB -0.165 28.589 28.738 0.026 0.000 0.908 456 Q HN 0.352 nan 8.270 nan 0.000 0.420 457 A N -0.210 122.634 122.820 0.041 0.000 1.940 457 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 457 A C 2.207 179.827 177.584 0.059 0.000 1.176 457 A CA 1.548 53.612 52.037 0.044 0.000 0.631 457 A CB -0.724 18.304 19.000 0.046 0.000 0.814 457 A HN 0.330 nan 8.150 nan 0.000 0.446 458 V N -0.249 119.712 119.914 0.079 0.000 2.261 458 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 458 V C 3.088 179.233 176.094 0.084 0.000 1.047 458 V CA 1.957 64.321 62.300 0.106 0.000 1.015 458 V CB -1.245 30.672 31.823 0.156 0.000 0.642 458 V HN 0.625 nan 8.190 nan 0.000 0.446 459 A N -0.423 122.441 122.820 0.072 0.000 1.917 459 A HA -0.279 4.039 4.320 -0.003 0.000 0.219 459 A C 2.246 179.857 177.584 0.046 0.000 1.182 459 A CA 2.413 54.484 52.037 0.057 0.000 0.633 459 A CB -0.686 18.342 19.000 0.047 0.000 0.819 459 A HN 0.519 nan 8.150 nan 0.000 0.448 460 L N 0.108 121.355 121.223 0.040 0.000 2.042 460 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 460 L C 2.588 179.476 176.870 0.031 0.000 1.076 460 L CA 2.272 57.129 54.840 0.030 0.000 0.749 460 L CB -0.241 41.832 42.059 0.023 0.000 0.893 460 L HN 0.600 nan 8.230 nan 0.000 0.432 461 R N -0.764 119.760 120.500 0.040 0.000 2.313 461 R HA 0.067 4.405 4.340 -0.003 0.000 0.199 461 R C 0.611 176.937 176.300 0.044 0.000 0.958 461 R CA 0.102 56.225 56.100 0.039 0.000 1.047 461 R CB -0.274 30.053 30.300 0.044 0.000 0.955 461 R HN 0.447 nan 8.270 nan 0.000 0.481 462 Q N 0.000 119.828 119.800 0.047 0.000 2.315 462 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 462 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 462 Q CB 0.000 28.774 28.738 0.059 0.000 1.108 462 Q HN 0.000 nan 8.270 nan 0.000 0.481