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 1i43_1_I DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.800 175.900 -0.167 0.000 1.272 50 Y CA 0.000 58.033 58.100 -0.111 0.000 1.940 50 Y CB 0.000 38.388 38.460 -0.121 0.000 1.050 51 A N 0.634 123.237 122.820 -0.362 0.000 2.311 51 A HA 0.551 4.871 4.320 -0.000 0.000 0.334 51 A C 0.933 178.243 177.584 -0.456 0.000 1.139 51 A CA 0.178 51.815 52.037 -0.666 0.000 0.830 51 A CB 0.799 18.953 19.000 -1.411 0.000 1.234 51 A HN 0.795 nan 8.150 nan 0.000 0.483 52 S N -0.206 115.292 115.700 -0.337 0.000 2.470 52 S HA -0.031 4.439 4.470 -0.000 0.000 0.225 52 S C 0.959 175.532 174.600 -0.044 0.000 1.006 52 S CA 1.209 59.343 58.200 -0.110 0.000 0.934 52 S CB -0.633 62.575 63.200 0.014 0.000 0.778 52 S HN 1.036 nan 8.310 nan 0.000 0.517 53 F N 0.672 120.606 119.950 -0.026 0.000 2.732 53 F HA 0.581 5.108 4.527 -0.000 0.000 0.303 53 F C 0.025 175.824 175.800 -0.002 0.000 1.110 53 F CA -0.870 57.119 58.000 -0.020 0.000 1.355 53 F CB -0.201 38.777 39.000 -0.036 0.000 1.081 53 F HN 0.000 nan 8.300 nan 0.000 0.565 54 L N 2.318 123.401 121.223 -0.233 0.000 2.388 54 L HA 0.392 4.732 4.340 -0.000 0.000 0.267 54 L C 0.034 176.860 176.870 -0.073 0.000 0.995 54 L CA -0.232 54.535 54.840 -0.121 0.000 0.864 54 L CB 1.107 43.062 42.059 -0.173 0.000 1.216 54 L HN 0.168 nan 8.230 nan 0.000 0.430 55 N N 0.389 119.073 118.700 -0.026 0.000 2.220 55 N HA 0.016 4.756 4.740 -0.000 0.000 0.195 55 N C 0.378 175.877 175.510 -0.019 0.000 1.123 55 N CA -0.002 53.036 53.050 -0.021 0.000 0.874 55 N CB 1.469 39.953 38.487 -0.006 0.000 0.995 55 N HN 0.427 nan 8.380 nan 0.000 0.498 56 S N 0.588 116.277 115.700 -0.020 0.000 2.475 56 S HA 0.203 4.673 4.470 -0.000 0.000 0.298 56 S C 0.556 175.121 174.600 -0.058 0.000 1.119 56 S CA -0.551 57.632 58.200 -0.028 0.000 1.085 56 S CB 1.693 64.884 63.200 -0.015 0.000 1.028 56 S HN -0.088 nan 8.310 nan 0.000 0.489 57 D N 4.117 124.480 120.400 -0.063 0.000 2.182 57 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 57 D C 1.942 178.143 176.300 -0.166 0.000 0.986 57 D CA 1.637 55.585 54.000 -0.088 0.000 0.847 57 D CB -0.579 40.184 40.800 -0.062 0.000 0.942 57 D HN 0.787 nan 8.370 nan 0.000 0.467 58 G N 0.276 108.937 108.800 -0.231 0.000 2.421 58 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 58 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 58 G C 1.860 176.414 174.900 -0.576 0.000 1.171 58 G CA 1.107 45.798 45.100 -0.682 0.000 0.775 58 G HN 0.263 nan 8.290 nan 0.000 0.543 59 S N 0.056 115.613 115.700 -0.239 0.000 2.383 59 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 59 S C 2.446 177.031 174.600 -0.026 0.000 1.026 59 S CA 1.018 59.184 58.200 -0.057 0.000 0.981 59 S CB -0.255 62.969 63.200 0.040 0.000 0.818 59 S HN 0.167 nan 8.310 nan 0.000 0.472 60 V N 2.270 122.135 119.914 -0.082 0.000 2.237 60 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 60 V C 2.727 178.731 176.094 -0.150 0.000 1.046 60 V CA 1.753 63.996 62.300 -0.095 0.000 1.007 60 V CB -1.271 30.492 31.823 -0.100 0.000 0.638 60 V HN 0.552 nan 8.190 nan 0.000 0.445 61 A N -0.606 122.113 122.820 -0.169 0.000 2.093 61 A HA -0.219 4.101 4.320 -0.000 0.000 0.222 61 A C 2.104 179.587 177.584 -0.168 0.000 1.162 61 A CA 2.149 54.090 52.037 -0.159 0.000 0.655 61 A CB -0.558 18.363 19.000 -0.132 0.000 0.805 61 A HN 0.589 nan 8.150 nan 0.000 0.461 62 I N -2.585 117.867 120.570 -0.197 0.000 2.364 62 I HA -0.084 4.086 4.170 -0.000 0.000 0.241 62 I C 2.079 177.986 176.117 -0.351 0.000 1.082 62 I CA 1.186 62.321 61.300 -0.275 0.000 1.401 62 I CB -0.349 37.446 38.000 -0.342 0.000 1.126 62 I HN 0.357 nan 8.210 nan 0.000 0.429 63 H N 0.555 119.588 119.070 -0.062 0.000 2.592 63 H HA 0.363 4.919 4.556 -0.000 0.000 0.265 63 H C 0.939 176.152 175.328 -0.190 0.000 0.955 63 H CA 0.105 56.140 56.048 -0.022 0.000 1.175 63 H CB 0.137 29.968 29.762 0.114 0.000 1.433 63 H HN 0.219 nan 8.280 nan 0.000 0.537 64 A N 0.996 123.631 122.820 -0.309 0.000 2.548 64 A HA 0.356 4.676 4.320 -0.000 0.000 0.247 64 A C 1.571 178.767 177.584 -0.646 0.000 1.067 64 A CA 0.770 52.297 52.037 -0.850 0.000 0.757 64 A CB -0.775 17.901 19.000 -0.539 0.000 0.996 64 A HN 0.693 nan 8.150 nan 0.000 0.504 65 G N 1.814 110.099 108.800 -0.859 0.000 2.160 65 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.251 65 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.251 65 G C 0.240 175.127 174.900 -0.023 0.000 1.008 65 G CA 0.965 45.928 45.100 -0.228 0.000 0.724 65 G HN 0.888 nan 8.290 nan 0.000 0.514 66 E N -2.169 118.069 120.200 0.063 0.000 3.566 66 E HA 0.116 4.466 4.350 -0.000 0.000 0.241 66 E C 1.976 178.716 176.600 0.234 0.000 1.208 66 E CA -0.112 56.368 56.400 0.133 0.000 1.773 66 E CB -0.072 29.672 29.700 0.074 0.000 1.818 66 E HN 0.105 nan 8.360 nan 0.000 0.865 67 R N 1.731 122.431 120.500 0.334 0.000 2.117 67 R HA -0.059 4.281 4.340 -0.000 0.000 0.243 67 R C 1.877 178.338 176.300 0.268 0.000 1.143 67 R CA 1.527 57.830 56.100 0.340 0.000 0.968 67 R CB -0.336 30.202 30.300 0.398 0.000 0.863 67 R HN 0.173 nan 8.270 nan 0.000 0.444 68 L N -1.758 119.651 121.223 0.309 0.000 2.477 68 L HA 0.343 4.683 4.340 -0.000 0.000 0.220 68 L C 0.832 177.778 176.870 0.126 0.000 1.106 68 L CA 0.185 55.117 54.840 0.153 0.000 0.851 68 L CB 0.294 42.337 42.059 -0.026 0.000 0.994 68 L HN 0.376 nan 8.230 nan 0.000 0.462 69 G N -0.727 108.173 108.800 0.166 0.000 2.328 69 G HA2 0.232 4.192 3.960 -0.000 0.000 0.299 69 G HA3 0.232 4.192 3.960 -0.000 0.000 0.299 69 G C -0.507 174.470 174.900 0.127 0.000 1.435 69 G CA -0.654 44.517 45.100 0.119 0.000 0.865 69 G HN -0.126 nan 8.290 nan 0.000 0.601 70 R N -1.061 119.497 120.500 0.096 0.000 2.612 70 R HA 0.382 4.722 4.340 -0.000 0.000 0.260 70 R C 1.718 178.068 176.300 0.083 0.000 0.943 70 R CA 1.231 57.385 56.100 0.091 0.000 1.036 70 R CB 0.778 31.128 30.300 0.084 0.000 1.520 70 R HN 1.904 nan 8.270 nan 0.000 0.563 71 G N 1.081 109.921 108.800 0.067 0.000 2.299 71 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.237 71 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.237 71 G C 0.023 174.952 174.900 0.048 0.000 1.027 71 G CA 0.162 45.294 45.100 0.052 0.000 0.619 71 G HN 0.261 nan 8.290 nan 0.000 0.513 72 I N 3.146 123.753 120.570 0.062 0.000 2.557 72 I HA 0.469 4.639 4.170 -0.000 0.000 0.277 72 I C 0.777 176.923 176.117 0.049 0.000 1.106 72 I CA -0.518 60.817 61.300 0.057 0.000 1.180 72 I CB 0.438 38.482 38.000 0.073 0.000 1.392 72 I HN 0.019 nan 8.210 nan 0.000 0.506 73 V N 6.464 126.402 119.914 0.040 0.000 2.752 73 V HA 0.122 4.242 4.120 -0.000 0.000 0.306 73 V C 0.686 176.801 176.094 0.036 0.000 1.099 73 V CA 0.609 62.932 62.300 0.038 0.000 1.240 73 V CB -0.054 31.787 31.823 0.030 0.000 0.887 73 V HN 0.874 nan 8.190 nan 0.000 0.499 74 T N 0.060 114.637 114.554 0.037 0.000 2.827 74 T HA 0.335 4.685 4.350 -0.000 0.000 0.328 74 T C -0.370 174.350 174.700 0.034 0.000 1.598 74 T CA -0.359 61.761 62.100 0.033 0.000 1.043 74 T CB 1.746 70.633 68.868 0.033 0.000 1.447 74 T HN 0.653 nan 8.240 nan 0.000 0.491 75 D N -0.088 120.329 120.400 0.029 0.000 2.342 75 D HA 0.391 5.031 4.640 -0.000 0.000 0.221 75 D C 0.839 177.158 176.300 0.032 0.000 1.101 75 D CA -0.326 53.691 54.000 0.029 0.000 0.837 75 D CB -0.242 40.571 40.800 0.022 0.000 0.938 75 D HN 0.856 nan 8.370 nan 0.000 0.508 76 A N 0.311 123.152 122.820 0.034 0.000 2.322 76 A HA 0.449 4.769 4.320 -0.000 0.000 0.269 76 A C 1.152 178.767 177.584 0.052 0.000 1.094 76 A CA -0.563 51.496 52.037 0.037 0.000 0.807 76 A CB 0.454 19.472 19.000 0.030 0.000 1.047 76 A HN 0.111 nan 8.150 nan 0.000 0.487 77 I N 0.301 120.904 120.570 0.056 0.000 2.584 77 I HA -0.046 4.124 4.170 -0.000 0.000 0.255 77 I C 1.589 177.753 176.117 0.079 0.000 1.145 77 I CA 1.376 62.718 61.300 0.071 0.000 1.462 77 I CB -0.148 37.892 38.000 0.067 0.000 1.102 77 I HN 0.820 nan 8.210 nan 0.000 0.433 78 T N -2.390 112.214 114.554 0.083 0.000 2.897 78 T HA 0.308 4.658 4.350 -0.000 0.000 0.278 78 T C 0.226 174.997 174.700 0.119 0.000 0.981 78 T CA -0.610 61.561 62.100 0.118 0.000 0.973 78 T CB 1.235 70.209 68.868 0.177 0.000 1.092 78 T HN -0.140 nan 8.240 nan 0.000 0.543 79 T N 3.497 118.158 114.554 0.179 0.000 2.817 79 T HA 0.489 4.839 4.350 -0.000 0.000 0.293 79 T C -2.377 172.382 174.700 0.098 0.000 0.964 79 T CA -0.714 61.473 62.100 0.145 0.000 1.085 79 T CB 0.723 69.690 68.868 0.165 0.000 0.921 79 T HN 0.530 nan 8.240 nan 0.000 0.502 80 P HA 0.294 nan 4.420 nan 0.000 0.279 80 P C -0.866 176.402 177.300 -0.054 0.000 1.239 80 P CA -0.557 62.519 63.100 -0.041 0.000 0.789 80 P CB 0.494 32.185 31.700 -0.015 0.000 0.933 81 V N 3.816 123.648 119.914 -0.136 0.000 2.389 81 V HA 0.096 4.216 4.120 -0.000 0.000 0.264 81 V C 0.409 176.458 176.094 -0.074 0.000 1.049 81 V CA -0.398 61.834 62.300 -0.114 0.000 0.932 81 V CB 1.060 32.768 31.823 -0.192 0.000 1.011 81 V HN 0.251 nan 8.190 nan 0.000 0.475 82 V N 5.762 125.649 119.914 -0.045 0.000 2.320 82 V HA 0.272 4.392 4.120 -0.000 0.000 0.265 82 V C 0.502 176.553 176.094 -0.072 0.000 1.048 82 V CA -0.500 61.775 62.300 -0.041 0.000 0.865 82 V CB 0.785 32.611 31.823 0.004 0.000 1.043 82 V HN 0.812 nan 8.190 nan 0.000 0.474 83 N N 3.492 122.141 118.700 -0.085 0.000 3.034 83 N HA 0.191 4.931 4.740 -0.000 0.000 0.265 83 N C -0.080 175.351 175.510 -0.133 0.000 1.166 83 N CA 0.129 53.118 53.050 -0.102 0.000 1.081 83 N CB 1.301 39.736 38.487 -0.087 0.000 1.378 83 N HN 0.618 nan 8.380 nan 0.000 0.520 84 T N -1.133 113.307 114.554 -0.189 0.000 2.907 84 T HA 0.309 4.659 4.350 -0.000 0.000 0.292 84 T C 1.175 175.670 174.700 -0.341 0.000 1.043 84 T CA -0.546 61.387 62.100 -0.278 0.000 1.003 84 T CB 1.071 69.689 68.868 -0.416 0.000 1.084 84 T HN 0.299 nan 8.240 nan 0.000 0.483 85 S N 2.155 117.664 115.700 -0.319 0.000 2.475 85 S HA 0.604 5.074 4.470 -0.000 0.000 0.224 85 S C 0.768 175.129 174.600 -0.398 0.000 1.042 85 S CA 0.199 58.198 58.200 -0.335 0.000 0.935 85 S CB 0.103 63.196 63.200 -0.179 0.000 0.801 85 S HN 0.999 nan 8.310 nan 0.000 0.509 86 A N 0.028 122.646 122.820 -0.338 0.000 2.530 86 A HA 0.797 5.117 4.320 -0.000 0.000 0.288 86 A C -1.991 175.297 177.584 -0.492 0.000 1.172 86 A CA -0.888 51.034 52.037 -0.191 0.000 0.733 86 A CB 0.778 19.845 19.000 0.112 0.000 1.320 86 A HN 0.329 nan 8.150 nan 0.000 0.419 87 Y N -0.096 120.199 120.300 -0.009 0.000 2.391 87 Y HA 0.533 5.083 4.550 -0.000 0.000 0.341 87 Y C -0.053 175.673 175.900 -0.290 0.000 0.965 87 Y CA -0.804 57.185 58.100 -0.185 0.000 1.067 87 Y CB 1.440 39.718 38.460 -0.304 0.000 1.199 87 Y HN 0.728 nan 8.280 nan 0.000 0.450 88 F N 0.539 120.389 119.950 -0.166 0.000 2.368 88 F HA 0.854 5.381 4.527 -0.000 0.000 0.315 88 F C -1.368 174.159 175.800 -0.454 0.000 1.145 88 F CA -1.557 56.348 58.000 -0.159 0.000 1.095 88 F CB 0.605 39.583 39.000 -0.037 0.000 1.286 88 F HN 0.174 nan 8.300 nan 0.000 0.530 89 F N 0.448 120.557 119.950 0.265 0.000 2.551 89 F HA 0.393 4.920 4.527 -0.000 0.000 0.316 89 F C 1.020 176.990 175.800 0.284 0.000 1.089 89 F CA -0.934 57.148 58.000 0.137 0.000 0.915 89 F CB 1.588 40.630 39.000 0.070 0.000 1.186 89 F HN 0.477 nan 8.300 nan 0.000 0.456 90 N N 1.409 120.333 118.700 0.373 0.000 2.188 90 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 90 N C -0.299 175.335 175.510 0.207 0.000 1.018 90 N CA 1.176 54.396 53.050 0.283 0.000 0.858 90 N CB 0.091 38.699 38.487 0.203 0.000 0.989 90 N HN 0.624 nan 8.380 nan 0.000 0.426 91 K N -2.283 118.236 120.400 0.199 0.000 2.568 91 K HA 0.349 4.669 4.320 -0.000 0.000 0.273 91 K C 0.078 176.740 176.600 0.103 0.000 0.951 91 K CA -0.600 55.765 56.287 0.130 0.000 0.854 91 K CB 0.872 33.427 32.500 0.092 0.000 1.424 91 K HN -0.370 nan 8.250 nan 0.000 0.427 92 T N 0.193 114.783 114.554 0.060 0.000 2.760 92 T HA -0.268 4.082 4.350 -0.000 0.000 0.269 92 T C 1.803 176.505 174.700 0.004 0.000 1.047 92 T CA 2.323 64.431 62.100 0.013 0.000 1.139 92 T CB -0.284 68.589 68.868 0.008 0.000 0.855 92 T HN 0.724 nan 8.240 nan 0.000 0.471 93 S N 1.108 116.826 115.700 0.029 0.000 2.370 93 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 93 S C 1.981 176.605 174.600 0.040 0.000 1.033 93 S CA 1.498 59.715 58.200 0.029 0.000 1.011 93 S CB -0.275 62.947 63.200 0.036 0.000 0.852 93 S HN 0.628 nan 8.310 nan 0.000 0.457 94 E N 0.278 120.523 120.200 0.075 0.000 2.106 94 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 94 E C 2.090 178.752 176.600 0.104 0.000 0.984 94 E CA 1.090 57.564 56.400 0.123 0.000 0.806 94 E CB -0.309 29.507 29.700 0.194 0.000 0.750 94 E HN 0.457 nan 8.360 nan 0.000 0.458 95 L N 1.363 122.556 121.223 -0.050 0.000 2.042 95 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 95 L C 1.989 178.787 176.870 -0.121 0.000 1.076 95 L CA 1.612 56.216 54.840 -0.393 0.000 0.749 95 L CB -0.299 41.455 42.059 -0.508 0.000 0.893 95 L HN 0.103 nan 8.230 nan 0.000 0.432 96 I N -0.601 119.934 120.570 -0.058 0.000 2.252 96 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 96 I C 2.076 178.185 176.117 -0.013 0.000 1.102 96 I CA 1.171 62.449 61.300 -0.037 0.000 1.385 96 I CB -0.578 37.405 38.000 -0.028 0.000 1.064 96 I HN 0.252 nan 8.210 nan 0.000 0.414 97 D N 0.824 121.242 120.400 0.030 0.000 2.116 97 D HA -0.248 4.392 4.640 -0.000 0.000 0.193 97 D C 1.918 178.257 176.300 0.065 0.000 0.998 97 D CA 1.463 55.491 54.000 0.046 0.000 0.836 97 D CB -0.399 40.447 40.800 0.077 0.000 0.951 97 D HN 0.334 nan 8.370 nan 0.000 0.449 98 F N 1.791 121.740 119.950 -0.001 0.000 2.134 98 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 98 F C 1.837 177.631 175.800 -0.010 0.000 1.097 98 F CA 1.162 59.178 58.000 0.026 0.000 1.264 98 F CB 0.003 39.084 39.000 0.136 0.000 1.001 98 F HN -0.258 nan 8.300 nan 0.000 0.479 99 K N 0.877 121.049 120.400 -0.380 0.000 2.283 99 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 99 K C 1.178 177.589 176.600 -0.316 0.000 1.048 99 K CA 1.144 57.150 56.287 -0.468 0.000 0.948 99 K CB -0.459 31.928 32.500 -0.189 0.000 0.742 99 K HN 0.543 nan 8.250 nan 0.000 0.458 100 E N 0.668 120.748 120.200 -0.201 0.000 2.437 100 E HA 0.041 4.391 4.350 -0.000 0.000 0.195 100 E C -0.470 176.056 176.600 -0.123 0.000 1.029 100 E CA -0.218 56.102 56.400 -0.133 0.000 0.948 100 E CB 0.285 29.939 29.700 -0.076 0.000 1.082 100 E HN -0.048 nan 8.360 nan 0.000 0.456 101 K N 0.188 120.481 120.400 -0.179 0.000 3.088 101 K HA -0.228 4.092 4.320 -0.000 0.000 0.273 101 K C 0.731 177.299 176.600 -0.053 0.000 1.111 101 K CA 0.508 56.720 56.287 -0.124 0.000 0.803 101 K CB -1.182 31.257 32.500 -0.102 0.000 1.226 101 K HN 0.130 nan 8.250 nan 0.000 0.485 102 R N -0.512 119.971 120.500 -0.028 0.000 2.365 102 R HA 0.180 4.520 4.340 -0.000 0.000 0.223 102 R C 0.606 176.927 176.300 0.036 0.000 0.899 102 R CA 0.008 56.110 56.100 0.003 0.000 1.059 102 R CB 0.547 30.850 30.300 0.005 0.000 1.086 102 R HN 0.158 nan 8.270 nan 0.000 0.522 103 R N -0.044 120.502 120.500 0.077 0.000 2.808 103 R HA 0.551 4.891 4.340 -0.000 0.000 0.272 103 R C -1.837 174.572 176.300 0.182 0.000 0.995 103 R CA -0.518 55.655 56.100 0.122 0.000 0.917 103 R CB 1.955 32.360 30.300 0.175 0.000 1.217 103 R HN 0.013 nan 8.270 nan 0.000 0.471 104 A N 1.330 124.205 122.820 0.091 0.000 2.312 104 A HA 0.709 5.029 4.320 -0.000 0.000 0.328 104 A C -0.874 176.644 177.584 -0.109 0.000 1.158 104 A CA -0.333 51.721 52.037 0.028 0.000 0.821 104 A CB 1.546 20.490 19.000 -0.093 0.000 1.170 104 A HN 0.651 nan 8.150 nan 0.000 0.490 105 S N 0.104 115.663 115.700 -0.234 0.000 2.614 105 S HA 0.454 4.924 4.470 -0.000 0.000 0.280 105 S C -0.780 173.468 174.600 -0.587 0.000 1.111 105 S CA -0.495 57.340 58.200 -0.608 0.000 0.847 105 S CB 0.045 62.793 63.200 -0.755 0.000 1.079 105 S HN 0.564 nan 8.310 nan 0.000 0.452 106 F N 2.057 121.693 119.950 -0.523 0.000 2.664 106 F HA 0.363 4.889 4.527 -0.000 0.000 0.296 106 F C 1.999 177.737 175.800 -0.103 0.000 1.125 106 F CA 0.909 58.688 58.000 -0.369 0.000 1.444 106 F CB -0.182 38.353 39.000 -0.775 0.000 1.114 106 F HN 0.942 nan 8.300 nan 0.000 0.576 107 E N -0.666 119.493 120.200 -0.068 0.000 4.312 107 E HA -0.401 3.949 4.350 -0.000 0.000 0.192 107 E C -0.318 176.603 176.600 0.534 0.000 1.286 107 E CA 1.929 58.463 56.400 0.224 0.000 2.287 107 E CB -1.211 28.713 29.700 0.372 0.000 1.864 107 E HN 0.313 nan 8.360 nan 0.000 0.348 108 Y N -0.162 120.338 120.300 0.333 0.000 2.485 108 Y HA 0.538 5.088 4.550 -0.000 0.000 0.345 108 Y C 0.965 176.891 175.900 0.043 0.000 0.998 108 Y CA 0.054 58.196 58.100 0.069 0.000 1.059 108 Y CB 1.869 40.123 38.460 -0.343 0.000 1.234 108 Y HN 0.163 nan 8.280 nan 0.000 0.461 109 G N 3.222 111.676 108.800 -0.577 0.000 2.462 109 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 109 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 109 G C 1.453 176.080 174.900 -0.455 0.000 1.121 109 G CA 0.490 45.331 45.100 -0.432 0.000 0.758 109 G HN 0.643 nan 8.290 nan 0.000 0.559 110 R N -0.932 119.141 120.500 -0.712 0.000 2.280 110 R HA 0.017 4.357 4.340 -0.000 0.000 0.207 110 R C 0.972 177.123 176.300 -0.247 0.000 1.043 110 R CA 0.483 56.331 56.100 -0.421 0.000 1.006 110 R CB -0.015 30.078 30.300 -0.344 0.000 0.885 110 R HN 0.493 nan 8.270 nan 0.000 0.467 111 Y N -1.348 118.864 120.300 -0.146 0.000 2.458 111 Y HA 0.404 4.954 4.550 -0.000 0.000 0.256 111 Y C 0.979 176.887 175.900 0.013 0.000 1.159 111 Y CA -0.107 57.807 58.100 -0.311 0.000 1.261 111 Y CB 0.840 39.167 38.460 -0.222 0.000 1.119 111 Y HN 0.062 nan 8.280 nan 0.000 0.524 112 G N 0.100 108.920 108.800 0.033 0.000 2.352 112 G HA2 0.222 4.182 3.960 -0.000 0.000 0.302 112 G HA3 0.222 4.182 3.960 -0.000 0.000 0.302 112 G C -2.029 172.409 174.900 -0.770 0.000 1.370 112 G CA -0.983 43.951 45.100 -0.277 0.000 0.918 112 G HN 0.056 nan 8.290 nan 0.000 0.610 113 N N 0.036 118.006 118.700 -1.217 0.000 2.516 113 N HA 0.398 5.137 4.740 -0.000 0.000 0.268 113 N C -2.142 172.943 175.510 -0.709 0.000 1.096 113 N CA -1.022 51.520 53.050 -0.847 0.000 0.954 113 N CB 2.946 41.256 38.487 -0.296 0.000 1.676 113 N HN 0.177 nan 8.380 nan 0.000 0.490 114 P HA -0.125 nan 4.420 nan 0.000 0.215 114 P C 1.189 178.500 177.300 0.017 0.000 1.153 114 P CA 1.687 64.815 63.100 0.048 0.000 0.853 114 P CB 0.089 31.890 31.700 0.169 0.000 0.788 115 T N -2.029 112.519 114.554 -0.009 0.000 3.072 115 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 115 T C 1.594 176.293 174.700 -0.002 0.000 1.127 115 T CA 1.552 63.662 62.100 0.017 0.000 1.107 115 T CB -0.744 68.140 68.868 0.026 0.000 0.910 115 T HN 0.054 nan 8.240 nan 0.000 0.513 116 T N 1.119 115.640 114.554 -0.055 0.000 2.939 116 T HA 0.027 4.377 4.350 -0.000 0.000 0.254 116 T C 2.075 176.756 174.700 -0.032 0.000 1.041 116 T CA 1.204 63.271 62.100 -0.055 0.000 1.142 116 T CB -0.211 68.603 68.868 -0.091 0.000 0.874 116 T HN 0.422 nan 8.240 nan 0.000 0.452 117 V N 0.756 120.657 119.914 -0.021 0.000 2.392 117 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 117 V C 2.418 178.530 176.094 0.030 0.000 1.059 117 V CA 1.287 63.612 62.300 0.041 0.000 1.051 117 V CB -1.649 30.257 31.823 0.138 0.000 0.658 117 V HN 0.268 nan 8.190 nan 0.000 0.455 118 V N 0.343 120.273 119.914 0.026 0.000 2.250 118 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 118 V C 2.601 178.677 176.094 -0.030 0.000 1.060 118 V CA 2.703 65.008 62.300 0.008 0.000 1.030 118 V CB -0.783 31.050 31.823 0.017 0.000 0.643 118 V HN 0.594 nan 8.190 nan 0.000 0.445 119 L N -0.192 121.010 121.223 -0.034 0.000 2.131 119 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 119 L C 2.311 179.147 176.870 -0.056 0.000 1.092 119 L CA 1.899 56.704 54.840 -0.058 0.000 0.759 119 L CB -0.695 41.330 42.059 -0.056 0.000 0.903 119 L HN 0.393 nan 8.230 nan 0.000 0.435 120 E N -0.563 119.617 120.200 -0.032 0.000 2.031 120 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 120 E C 2.015 178.598 176.600 -0.029 0.000 0.994 120 E CA 1.567 57.953 56.400 -0.023 0.000 0.800 120 E CB -0.083 29.620 29.700 0.006 0.000 0.752 120 E HN 0.622 nan 8.360 nan 0.000 0.447 121 E N 0.670 120.856 120.200 -0.024 0.000 2.150 121 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 121 E C 2.036 178.575 176.600 -0.101 0.000 0.985 121 E CA 0.688 57.066 56.400 -0.036 0.000 0.814 121 E CB -0.024 29.670 29.700 -0.009 0.000 0.752 121 E HN 0.089 nan 8.360 nan 0.000 0.466 122 K N 1.160 121.485 120.400 -0.126 0.000 2.002 122 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 122 K C 2.085 178.599 176.600 -0.143 0.000 1.048 122 K CA 1.191 57.374 56.287 -0.174 0.000 0.930 122 K CB -0.073 32.335 32.500 -0.153 0.000 0.714 122 K HN 0.022 nan 8.250 nan 0.000 0.438 123 I N 0.652 121.155 120.570 -0.112 0.000 2.394 123 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 123 I C 2.212 178.278 176.117 -0.084 0.000 1.136 123 I CA 0.838 62.073 61.300 -0.109 0.000 1.425 123 I CB -0.079 37.858 38.000 -0.104 0.000 1.079 123 I HN 0.147 nan 8.210 nan 0.000 0.425 124 S N 0.583 116.245 115.700 -0.064 0.000 2.383 124 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 124 S C 2.252 176.828 174.600 -0.039 0.000 1.030 124 S CA 1.425 59.603 58.200 -0.037 0.000 1.002 124 S CB -0.314 62.875 63.200 -0.018 0.000 0.829 124 S HN 0.559 nan 8.310 nan 0.000 0.467 125 A N 1.194 123.975 122.820 -0.066 0.000 1.898 125 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 125 A C 2.115 179.662 177.584 -0.062 0.000 1.181 125 A CA 1.012 53.012 52.037 -0.062 0.000 0.620 125 A CB -0.665 18.256 19.000 -0.132 0.000 0.819 125 A HN 0.445 nan 8.150 nan 0.000 0.442 126 L N -0.555 120.618 121.223 -0.084 0.000 2.017 126 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 126 L C 2.466 179.304 176.870 -0.054 0.000 1.073 126 L CA 1.407 56.199 54.840 -0.079 0.000 0.745 126 L CB -0.426 41.571 42.059 -0.104 0.000 0.894 126 L HN 0.402 nan 8.230 nan 0.000 0.432 127 E N -0.256 119.917 120.200 -0.045 0.000 2.371 127 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 127 E C 1.318 177.915 176.600 -0.004 0.000 1.012 127 E CA 0.800 57.192 56.400 -0.014 0.000 0.860 127 E CB 0.119 29.822 29.700 0.004 0.000 0.811 127 E HN 0.535 nan 8.360 nan 0.000 0.502 128 G N 1.508 110.302 108.800 -0.011 0.000 2.198 128 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 128 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 128 G C 0.391 175.295 174.900 0.007 0.000 1.042 128 G CA 0.382 45.482 45.100 -0.001 0.000 0.791 128 G HN 0.505 nan 8.290 nan 0.000 0.502 129 A N -1.019 121.805 122.820 0.007 0.000 2.239 129 A HA 0.841 5.161 4.320 -0.000 0.000 0.303 129 A C 1.084 178.676 177.584 0.014 0.000 1.114 129 A CA 0.691 52.736 52.037 0.013 0.000 0.871 129 A CB 0.703 19.711 19.000 0.014 0.000 1.201 129 A HN 0.383 nan 8.150 nan 0.000 0.506 130 E N -1.132 119.078 120.200 0.016 0.000 2.216 130 E HA 0.135 4.485 4.350 -0.000 0.000 0.192 130 E C 0.172 176.783 176.600 0.018 0.000 0.973 130 E CA 0.805 57.215 56.400 0.017 0.000 0.851 130 E CB 0.251 29.960 29.700 0.015 0.000 0.804 130 E HN 0.576 nan 8.360 nan 0.000 0.477 131 S N -1.128 114.582 115.700 0.016 0.000 2.547 131 S HA 0.400 4.870 4.470 -0.000 0.000 0.270 131 S C -1.277 173.328 174.600 0.009 0.000 1.150 131 S CA -0.751 57.458 58.200 0.016 0.000 0.850 131 S CB 2.029 65.241 63.200 0.020 0.000 1.118 131 S HN -0.036 nan 8.310 nan 0.000 0.461 132 T N 2.995 117.552 114.554 0.005 0.000 2.893 132 T HA 0.653 5.003 4.350 -0.000 0.000 0.293 132 T C -1.397 173.295 174.700 -0.013 0.000 1.027 132 T CA -0.417 61.679 62.100 -0.007 0.000 0.988 132 T CB 1.367 70.225 68.868 -0.017 0.000 1.043 132 T HN 0.659 nan 8.240 nan 0.000 0.461 133 L N 3.290 124.492 121.223 -0.035 0.000 2.346 133 L HA 0.827 5.167 4.340 -0.000 0.000 0.274 133 L C -1.771 175.041 176.870 -0.097 0.000 1.007 133 L CA -0.651 54.148 54.840 -0.068 0.000 0.818 133 L CB 1.339 43.333 42.059 -0.109 0.000 1.284 133 L HN 0.604 nan 8.230 nan 0.000 0.424 134 L N 4.693 125.852 121.223 -0.108 0.000 2.365 134 L HA 0.640 4.980 4.340 -0.000 0.000 0.273 134 L C -0.408 176.376 176.870 -0.143 0.000 1.000 134 L CA -0.069 54.711 54.840 -0.100 0.000 0.819 134 L CB 1.970 43.996 42.059 -0.054 0.000 1.284 134 L HN 0.768 nan 8.230 nan 0.000 0.418 135 M N 0.738 120.266 119.600 -0.120 0.000 2.788 135 M HA 0.528 5.008 4.480 -0.000 0.000 0.291 135 M C 0.866 177.156 176.300 -0.017 0.000 1.213 135 M CA -0.254 55.003 55.300 -0.073 0.000 0.768 135 M CB 1.527 34.060 32.600 -0.111 0.000 1.766 135 M HN 0.536 nan 8.290 nan 0.000 0.460 136 A N -0.241 122.590 122.820 0.018 0.000 2.067 136 A HA 0.205 4.525 4.320 -0.000 0.000 0.219 136 A C 0.541 178.105 177.584 -0.033 0.000 1.158 136 A CA 1.547 53.583 52.037 -0.002 0.000 0.661 136 A CB -0.495 18.513 19.000 0.013 0.000 0.801 136 A HN 0.798 nan 8.150 nan 0.000 0.452 137 S N -4.972 110.701 115.700 -0.046 0.000 2.615 137 S HA 0.489 4.959 4.470 -0.000 0.000 0.268 137 S C 0.919 175.469 174.600 -0.084 0.000 1.146 137 S CA 0.111 58.270 58.200 -0.069 0.000 0.818 137 S CB 0.642 63.802 63.200 -0.066 0.000 1.111 137 S HN 0.797 nan 8.310 nan 0.000 0.465 138 G N 0.836 109.572 108.800 -0.107 0.000 2.446 138 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 138 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 138 G C 1.231 176.062 174.900 -0.115 0.000 1.168 138 G CA 1.280 46.310 45.100 -0.116 0.000 0.771 138 G HN 0.540 nan 8.290 nan 0.000 0.551 139 M N 0.405 119.937 119.600 -0.112 0.000 2.108 139 M HA -0.081 4.399 4.480 -0.000 0.000 0.261 139 M C 2.716 178.922 176.300 -0.157 0.000 1.066 139 M CA 0.720 55.951 55.300 -0.114 0.000 1.107 139 M CB -1.633 30.929 32.600 -0.062 0.000 1.356 139 M HN 0.398 nan 8.290 nan 0.000 0.406 140 C N 0.313 119.547 119.300 -0.110 0.000 2.398 140 C HA -0.173 4.287 4.460 -0.000 0.000 0.276 140 C C 2.895 177.816 174.990 -0.116 0.000 1.222 140 C CA 1.422 60.385 59.018 -0.092 0.000 1.746 140 C CB -1.289 26.429 27.740 -0.037 0.000 2.039 140 C HN 0.611 nan 8.230 nan 0.000 0.470 141 A N 0.741 123.493 122.820 -0.113 0.000 1.841 141 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 141 A C 2.349 179.851 177.584 -0.136 0.000 1.199 141 A CA 2.913 54.884 52.037 -0.110 0.000 0.621 141 A CB -1.287 17.664 19.000 -0.082 0.000 0.835 141 A HN 0.739 nan 8.150 nan 0.000 0.445 142 S N -0.331 115.271 115.700 -0.164 0.000 2.359 142 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 142 S C 1.989 176.356 174.600 -0.388 0.000 1.039 142 S CA 1.904 59.950 58.200 -0.256 0.000 1.042 142 S CB -1.174 61.863 63.200 -0.273 0.000 0.915 142 S HN 0.642 nan 8.310 nan 0.000 0.439 143 T N 2.635 116.887 114.554 -0.503 0.000 2.544 143 T HA -0.131 4.219 4.350 -0.000 0.000 0.264 143 T C 1.989 176.506 174.700 -0.305 0.000 1.096 143 T CA 1.856 63.509 62.100 -0.746 0.000 1.181 143 T CB -0.737 67.766 68.868 -0.608 0.000 0.864 143 T HN 0.231 nan 8.240 nan 0.000 0.415 144 V N 2.279 122.100 119.914 -0.154 0.000 2.392 144 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 144 V C 2.483 178.558 176.094 -0.031 0.000 1.059 144 V CA 1.984 64.263 62.300 -0.035 0.000 1.051 144 V CB -0.738 31.090 31.823 0.008 0.000 0.658 144 V HN 0.526 nan 8.190 nan 0.000 0.455 145 M N -0.581 118.974 119.600 -0.074 0.000 2.117 145 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 145 M C 2.130 178.408 176.300 -0.035 0.000 1.065 145 M CA 2.066 57.337 55.300 -0.049 0.000 1.114 145 M CB -0.309 32.257 32.600 -0.057 0.000 1.361 145 M HN 0.310 nan 8.290 nan 0.000 0.408 146 L N 0.369 121.551 121.223 -0.067 0.000 2.005 146 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 146 L C 2.455 179.369 176.870 0.073 0.000 1.072 146 L CA 0.998 55.836 54.840 -0.004 0.000 0.744 146 L CB -0.636 41.446 42.059 0.038 0.000 0.895 146 L HN 0.323 nan 8.230 nan 0.000 0.433 147 L N -0.582 120.710 121.223 0.116 0.000 2.265 147 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 147 L C 2.485 179.396 176.870 0.069 0.000 1.117 147 L CA 0.878 55.790 54.840 0.120 0.000 0.782 147 L CB -0.497 41.655 42.059 0.154 0.000 0.914 147 L HN 0.270 nan 8.230 nan 0.000 0.441 148 A N -0.920 121.930 122.820 0.049 0.000 2.014 148 A HA 0.146 4.466 4.320 -0.000 0.000 0.210 148 A C 2.046 179.650 177.584 0.033 0.000 1.188 148 A CA 0.301 52.360 52.037 0.037 0.000 0.731 148 A CB 0.018 19.036 19.000 0.029 0.000 0.858 148 A HN 0.309 nan 8.150 nan 0.000 0.464 149 L N -0.393 120.850 121.223 0.033 0.000 2.316 149 L HA 0.131 4.471 4.340 -0.000 0.000 0.207 149 L C 0.024 176.921 176.870 0.044 0.000 1.070 149 L CA 0.173 55.036 54.840 0.038 0.000 0.820 149 L CB 0.082 42.166 42.059 0.041 0.000 0.992 149 L HN 0.028 nan 8.230 nan 0.000 0.466 150 V N 2.129 122.069 119.914 0.044 0.000 2.408 150 V HA 0.214 4.334 4.120 -0.000 0.000 0.267 150 V C -1.983 174.136 176.094 0.041 0.000 1.047 150 V CA -1.374 60.954 62.300 0.046 0.000 0.937 150 V CB 0.454 32.302 31.823 0.041 0.000 0.999 150 V HN 0.042 nan 8.190 nan 0.000 0.472 151 P HA 0.382 nan 4.420 nan 0.000 0.276 151 P C -0.338 176.981 177.300 0.032 0.000 1.261 151 P CA -0.460 62.661 63.100 0.035 0.000 0.800 151 P CB 0.618 32.340 31.700 0.036 0.000 1.066 152 A N 0.614 123.450 122.820 0.026 0.000 2.498 152 A HA 0.433 4.753 4.320 -0.000 0.000 0.239 152 A C 1.513 179.113 177.584 0.028 0.000 1.068 152 A CA 0.675 52.725 52.037 0.020 0.000 0.766 152 A CB -1.482 17.527 19.000 0.015 0.000 1.003 152 A HN 0.886 nan 8.150 nan 0.000 0.497 153 G N 1.249 110.066 108.800 0.029 0.000 2.245 153 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.264 153 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.264 153 G C 1.067 176.004 174.900 0.063 0.000 0.985 153 G CA 0.847 45.971 45.100 0.040 0.000 0.625 153 G HN 2.008 nan 8.290 nan 0.000 0.536 154 G N -0.811 108.027 108.800 0.064 0.000 2.667 154 G HA2 0.471 4.431 3.960 -0.000 0.000 0.250 154 G HA3 0.471 4.431 3.960 -0.000 0.000 0.250 154 G C -0.303 174.680 174.900 0.139 0.000 1.212 154 G CA 0.449 45.604 45.100 0.092 0.000 0.874 154 G HN 0.791 nan 8.290 nan 0.000 0.561 155 H N -1.116 117.981 119.070 0.046 0.000 2.569 155 H HA 0.687 5.243 4.556 -0.000 0.000 0.357 155 H C -0.706 174.669 175.328 0.078 0.000 1.153 155 H CA -0.800 55.282 56.048 0.056 0.000 1.193 155 H CB 1.506 31.300 29.762 0.054 0.000 1.602 155 H HN 0.327 nan 8.280 nan 0.000 0.523 156 I N 4.239 124.566 120.570 -0.405 0.000 2.730 156 I HA 0.426 4.596 4.170 -0.000 0.000 0.298 156 I C -1.203 174.813 176.117 -0.169 0.000 1.089 156 I CA -1.045 60.161 61.300 -0.156 0.000 1.041 156 I CB 1.938 39.892 38.000 -0.076 0.000 1.235 156 I HN 0.353 nan 8.210 nan 0.000 0.423 157 V N 4.510 124.494 119.914 0.117 0.000 2.588 157 V HA 0.659 4.779 4.120 -0.000 0.000 0.304 157 V C -0.172 176.156 176.094 0.390 0.000 1.042 157 V CA -0.313 62.139 62.300 0.254 0.000 0.877 157 V CB 1.860 33.886 31.823 0.338 0.000 0.996 157 V HN 0.907 nan 8.190 nan 0.000 0.425 158 T N -0.241 114.498 114.554 0.308 0.000 2.754 158 T HA 0.682 5.032 4.350 -0.000 0.000 0.296 158 T C -0.177 174.674 174.700 0.251 0.000 1.205 158 T CA -0.301 61.949 62.100 0.251 0.000 1.009 158 T CB 1.910 70.903 68.868 0.209 0.000 1.368 158 T HN 0.789 nan 8.240 nan 0.000 0.509 159 T N -1.747 112.909 114.554 0.169 0.000 2.912 159 T HA 0.461 4.811 4.350 -0.000 0.000 0.280 159 T C 1.568 176.309 174.700 0.069 0.000 0.989 159 T CA 0.114 62.296 62.100 0.137 0.000 0.995 159 T CB 0.833 69.766 68.868 0.107 0.000 1.077 159 T HN 0.954 nan 8.240 nan 0.000 0.531 160 T N -1.883 112.694 114.554 0.039 0.000 2.995 160 T HA 0.009 4.359 4.350 -0.000 0.000 0.269 160 T C 0.833 175.430 174.700 -0.172 0.000 1.091 160 T CA 0.912 62.964 62.100 -0.079 0.000 1.128 160 T CB -0.506 68.365 68.868 0.005 0.000 0.891 160 T HN 0.635 nan 8.240 nan 0.000 0.492 161 D N 0.342 120.720 120.400 -0.036 0.000 2.325 161 D HA 0.238 4.878 4.640 -0.000 0.000 0.225 161 D C 0.347 176.672 176.300 0.041 0.000 1.096 161 D CA -0.264 53.739 54.000 0.004 0.000 0.844 161 D CB -0.479 40.362 40.800 0.067 0.000 0.925 161 D HN 0.405 nan 8.370 nan 0.000 0.513 162 C N 1.200 120.524 119.300 0.040 0.000 2.692 162 C HA -0.086 4.374 4.460 -0.000 0.000 0.409 162 C C 0.541 175.632 174.990 0.169 0.000 1.284 162 C CA -0.375 58.719 59.018 0.126 0.000 1.909 162 C CB -0.519 27.307 27.740 0.144 0.000 2.713 162 C HN 0.365 nan 8.230 nan 0.000 0.649 163 Y N 4.606 124.978 120.300 0.121 0.000 2.632 163 Y HA 0.148 4.698 4.550 -0.000 0.000 0.329 163 Y C 1.465 177.416 175.900 0.084 0.000 1.174 163 Y CA 0.686 58.856 58.100 0.117 0.000 1.469 163 Y CB 0.187 38.723 38.460 0.127 0.000 1.242 163 Y HN 0.851 nan 8.280 nan 0.000 0.540 164 R N 3.859 124.074 120.500 -0.474 0.000 2.179 164 R HA -0.329 4.011 4.340 -0.000 0.000 0.238 164 R C 1.955 178.038 176.300 -0.363 0.000 1.119 164 R CA 2.909 58.758 56.100 -0.417 0.000 0.915 164 R CB -0.236 29.731 30.300 -0.556 0.000 0.870 164 R HN 0.777 nan 8.270 nan 0.000 0.432 165 K N -0.881 119.174 120.400 -0.575 0.000 2.074 165 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 165 K C 2.043 178.660 176.600 0.027 0.000 1.048 165 K CA 2.319 58.499 56.287 -0.179 0.000 0.926 165 K CB -0.306 32.174 32.500 -0.034 0.000 0.713 165 K HN 0.362 nan 8.250 nan 0.000 0.444 166 T N -0.182 114.447 114.554 0.126 0.000 2.788 166 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 166 T C 1.773 176.555 174.700 0.137 0.000 1.044 166 T CA 1.500 63.693 62.100 0.155 0.000 1.139 166 T CB -0.207 68.801 68.868 0.233 0.000 0.867 166 T HN 0.216 nan 8.240 nan 0.000 0.454 167 R N 1.062 121.613 120.500 0.086 0.000 2.080 167 R HA -0.013 4.327 4.340 -0.000 0.000 0.236 167 R C 2.287 178.629 176.300 0.070 0.000 1.137 167 R CA 1.437 57.579 56.100 0.069 0.000 0.943 167 R CB -0.743 29.573 30.300 0.027 0.000 0.846 167 R HN 0.384 nan 8.270 nan 0.000 0.431 168 I N 0.013 120.612 120.570 0.049 0.000 2.113 168 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 168 I C 2.187 178.350 176.117 0.076 0.000 1.064 168 I CA 1.809 63.137 61.300 0.046 0.000 1.320 168 I CB -0.485 37.531 38.000 0.025 0.000 1.028 168 I HN 0.218 nan 8.210 nan 0.000 0.406 169 F N 1.630 121.564 119.950 -0.027 0.000 2.120 169 F HA -0.244 4.283 4.527 -0.000 0.000 0.300 169 F C 2.261 178.039 175.800 -0.037 0.000 1.095 169 F CA 1.788 59.769 58.000 -0.031 0.000 1.249 169 F CB -0.173 38.803 39.000 -0.040 0.000 0.995 169 F HN -0.067 nan 8.300 nan 0.000 0.480 170 I N -0.391 120.234 120.570 0.092 0.000 2.617 170 I HA -0.150 4.020 4.170 -0.000 0.000 0.256 170 I C 1.680 177.760 176.117 -0.062 0.000 1.167 170 I CA 1.105 62.398 61.300 -0.011 0.000 1.469 170 I CB -0.455 37.580 38.000 0.058 0.000 1.098 170 I HN 0.185 nan 8.210 nan 0.000 0.436 171 E N -0.046 120.135 120.200 -0.032 0.000 2.472 171 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 171 E C 1.678 178.250 176.600 -0.048 0.000 1.033 171 E CA 0.945 57.332 56.400 -0.023 0.000 0.886 171 E CB 0.400 30.111 29.700 0.018 0.000 0.944 171 E HN 0.526 nan 8.360 nan 0.000 0.492 172 T N -2.559 111.941 114.554 -0.090 0.000 2.980 172 T HA 0.143 4.493 4.350 -0.000 0.000 0.252 172 T C 1.598 176.206 174.700 -0.153 0.000 0.962 172 T CA -0.228 61.817 62.100 -0.092 0.000 0.932 172 T CB 0.230 69.064 68.868 -0.057 0.000 1.188 172 T HN -0.096 nan 8.240 nan 0.000 0.500 173 I N 1.425 121.822 120.570 -0.289 0.000 2.900 173 I HA 0.313 4.483 4.170 -0.000 0.000 0.251 173 I C 2.479 178.378 176.117 -0.364 0.000 1.102 173 I CA 0.373 61.444 61.300 -0.382 0.000 1.457 173 I CB -1.292 36.294 38.000 -0.689 0.000 1.285 173 I HN 0.190 nan 8.210 nan 0.000 0.459 174 L N 1.989 122.937 121.223 -0.459 0.000 2.043 174 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 174 L C -0.226 176.557 176.870 -0.144 0.000 1.075 174 L CA 1.733 56.408 54.840 -0.275 0.000 0.752 174 L CB -2.291 39.636 42.059 -0.219 0.000 0.891 174 L HN 0.198 nan 8.230 nan 0.000 0.432 175 P HA -0.191 nan 4.420 nan 0.000 0.219 175 P C 1.217 178.484 177.300 -0.055 0.000 1.146 175 P CA 1.413 64.474 63.100 -0.064 0.000 0.808 175 P CB -0.084 31.585 31.700 -0.051 0.000 0.779 176 K N -0.438 119.916 120.400 -0.077 0.000 2.209 176 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 176 K C 1.827 178.402 176.600 -0.042 0.000 1.048 176 K CA 1.171 57.424 56.287 -0.057 0.000 0.940 176 K CB -0.287 32.172 32.500 -0.069 0.000 0.729 176 K HN 0.269 nan 8.250 nan 0.000 0.451 177 M N -0.434 119.137 119.600 -0.049 0.000 2.493 177 M HA 0.179 4.659 4.480 -0.000 0.000 0.244 177 M C 0.733 177.026 176.300 -0.013 0.000 1.182 177 M CA 0.376 55.659 55.300 -0.027 0.000 0.981 177 M CB 0.630 33.213 32.600 -0.029 0.000 1.551 177 M HN 0.294 nan 8.290 nan 0.000 0.476 178 G N 2.215 111.007 108.800 -0.014 0.000 2.155 178 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 178 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 178 G C 0.061 174.971 174.900 0.016 0.000 0.983 178 G CA -0.064 45.038 45.100 0.004 0.000 0.676 178 G HN 0.527 nan 8.290 nan 0.000 0.528 179 I N 1.770 122.340 120.570 0.000 0.000 2.452 179 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 179 I C 1.074 177.198 176.117 0.011 0.000 1.079 179 I CA 0.479 61.785 61.300 0.009 0.000 1.387 179 I CB 1.260 39.250 38.000 -0.017 0.000 1.404 179 I HN 0.179 nan 8.210 nan 0.000 0.522 180 T N 5.380 119.974 114.554 0.067 0.000 2.929 180 T HA 0.819 5.169 4.350 -0.000 0.000 0.284 180 T C -0.433 174.203 174.700 -0.108 0.000 1.014 180 T CA -0.508 61.651 62.100 0.099 0.000 1.051 180 T CB 1.252 70.275 68.868 0.257 0.000 1.028 180 T HN 0.661 nan 8.240 nan 0.000 0.485 181 A N 2.388 125.136 122.820 -0.120 0.000 2.423 181 A HA 0.755 5.075 4.320 -0.000 0.000 0.304 181 A C -0.312 177.234 177.584 -0.063 0.000 1.104 181 A CA -0.784 51.071 52.037 -0.303 0.000 0.757 181 A CB 1.855 20.787 19.000 -0.113 0.000 1.313 181 A HN 0.791 nan 8.150 nan 0.000 0.423 182 T N 1.277 115.806 114.554 -0.042 0.000 2.847 182 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 182 T C -0.953 173.829 174.700 0.136 0.000 0.998 182 T CA -0.190 62.009 62.100 0.166 0.000 0.967 182 T CB 0.932 70.001 68.868 0.334 0.000 0.954 182 T HN 0.481 nan 8.240 nan 0.000 0.441 183 V N 6.459 126.452 119.914 0.131 0.000 2.333 183 V HA 0.510 4.630 4.120 -0.000 0.000 0.274 183 V C 0.396 176.571 176.094 0.134 0.000 1.028 183 V CA -0.702 61.679 62.300 0.135 0.000 0.851 183 V CB 0.162 32.063 31.823 0.130 0.000 1.000 183 V HN 0.799 nan 8.190 nan 0.000 0.456 184 I N 0.751 121.405 120.570 0.140 0.000 3.217 184 I HA 0.668 4.838 4.170 -0.000 0.000 0.308 184 I C -0.073 176.111 176.117 0.112 0.000 1.091 184 I CA -0.815 60.554 61.300 0.114 0.000 1.013 184 I CB 1.594 39.649 38.000 0.091 0.000 1.250 184 I HN 0.461 nan 8.210 nan 0.000 0.496 185 D N 1.935 122.388 120.400 0.088 0.000 2.255 185 D HA 0.250 4.890 4.640 -0.000 0.000 0.249 185 D C -1.881 174.469 176.300 0.083 0.000 1.078 185 D CA -1.692 52.355 54.000 0.078 0.000 0.896 185 D CB 2.094 42.928 40.800 0.056 0.000 1.194 185 D HN 0.300 nan 8.370 nan 0.000 0.429 186 P HA -0.163 nan 4.420 nan 0.000 0.217 186 P C 0.654 178.002 177.300 0.081 0.000 1.151 186 P CA 1.530 64.689 63.100 0.098 0.000 0.849 186 P CB 0.207 31.954 31.700 0.078 0.000 0.787 187 A N -1.352 121.503 122.820 0.058 0.000 2.030 187 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 187 A C 1.297 178.903 177.584 0.036 0.000 1.164 187 A CA 0.294 52.360 52.037 0.049 0.000 0.697 187 A CB -0.909 18.119 19.000 0.048 0.000 0.827 187 A HN 0.034 nan 8.150 nan 0.000 0.457 188 D N 1.048 121.467 120.400 0.032 0.000 2.422 188 D HA 0.133 4.773 4.640 -0.000 0.000 0.263 188 D C 1.053 177.350 176.300 -0.006 0.000 1.334 188 D CA 0.181 54.192 54.000 0.018 0.000 1.105 188 D CB 0.394 41.209 40.800 0.024 0.000 1.107 188 D HN 0.077 nan 8.370 nan 0.000 0.522 189 V N 3.221 123.127 119.914 -0.013 0.000 2.667 189 V HA -0.060 4.060 4.120 -0.000 0.000 0.252 189 V C 2.461 178.527 176.094 -0.046 0.000 1.065 189 V CA 1.605 63.879 62.300 -0.043 0.000 1.083 189 V CB -0.262 31.545 31.823 -0.028 0.000 0.692 189 V HN 0.589 nan 8.190 nan 0.000 0.468 190 G N 0.089 108.875 108.800 -0.023 0.000 2.402 190 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 190 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 190 G C 1.784 176.671 174.900 -0.022 0.000 1.162 190 G CA 0.979 46.067 45.100 -0.020 0.000 0.777 190 G HN 0.570 nan 8.290 nan 0.000 0.539 191 A N 0.590 123.401 122.820 -0.015 0.000 1.883 191 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 191 A C 2.379 179.947 177.584 -0.027 0.000 1.186 191 A CA 1.779 53.813 52.037 -0.006 0.000 0.624 191 A CB -0.529 18.479 19.000 0.013 0.000 0.822 191 A HN 0.476 nan 8.150 nan 0.000 0.444 192 L N -0.090 121.090 121.223 -0.072 0.000 2.012 192 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 192 L C 2.330 179.137 176.870 -0.106 0.000 1.073 192 L CA 2.746 57.499 54.840 -0.145 0.000 0.748 192 L CB -0.545 41.339 42.059 -0.291 0.000 0.891 192 L HN 0.598 nan 8.230 nan 0.000 0.431 193 E N -0.953 119.198 120.200 -0.082 0.000 2.110 193 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 193 E C 2.146 178.727 176.600 -0.032 0.000 0.988 193 E CA 1.278 57.645 56.400 -0.055 0.000 0.804 193 E CB -0.145 29.529 29.700 -0.042 0.000 0.745 193 E HN 0.457 nan 8.360 nan 0.000 0.458 194 L N 0.879 122.088 121.223 -0.024 0.000 1.988 194 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 194 L C 2.324 179.189 176.870 -0.008 0.000 1.071 194 L CA 2.293 57.126 54.840 -0.012 0.000 0.744 194 L CB -0.991 41.065 42.059 -0.005 0.000 0.893 194 L HN 0.135 nan 8.230 nan 0.000 0.433 195 A N -0.590 122.231 122.820 0.001 0.000 1.948 195 A HA -0.217 4.102 4.320 -0.000 0.000 0.220 195 A C 2.182 179.775 177.584 0.015 0.000 1.177 195 A CA 1.945 53.995 52.037 0.020 0.000 0.636 195 A CB -0.997 18.043 19.000 0.066 0.000 0.815 195 A HN 0.462 nan 8.150 nan 0.000 0.449 196 L N 0.125 121.350 121.223 0.003 0.000 2.131 196 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 196 L C 1.954 178.826 176.870 0.004 0.000 1.092 196 L CA 1.657 56.502 54.840 0.007 0.000 0.759 196 L CB -1.325 40.724 42.059 -0.016 0.000 0.903 196 L HN 0.463 nan 8.230 nan 0.000 0.435 197 N N -1.283 117.414 118.700 -0.006 0.000 2.368 197 N HA -0.057 4.683 4.740 -0.000 0.000 0.178 197 N C 1.588 177.090 175.510 -0.015 0.000 1.021 197 N CA 0.393 53.438 53.050 -0.007 0.000 0.875 197 N CB 0.285 38.767 38.487 -0.008 0.000 1.020 197 N HN 0.488 nan 8.380 nan 0.000 0.433 198 Q N 1.187 120.973 119.800 -0.023 0.000 1.809 198 Q HA -0.044 4.296 4.340 -0.000 0.000 0.269 198 Q C 0.303 176.268 176.000 -0.059 0.000 0.984 198 Q CA 1.067 56.848 55.803 -0.037 0.000 0.885 198 Q CB -0.245 28.468 28.738 -0.042 0.000 0.933 198 Q HN 0.084 nan 8.270 nan 0.000 0.422 199 K N 1.198 121.533 120.400 -0.108 0.000 2.102 199 K HA 0.157 4.477 4.320 -0.000 0.000 0.244 199 K C -0.154 176.401 176.600 -0.075 0.000 1.021 199 K CA -0.260 55.929 56.287 -0.163 0.000 0.913 199 K CB 0.486 32.718 32.500 -0.448 0.000 1.062 199 K HN -0.063 nan 8.250 nan 0.000 0.485 200 K N 1.899 122.274 120.400 -0.041 0.000 2.231 200 K HA 0.143 4.463 4.320 -0.000 0.000 0.275 200 K C -1.001 175.654 176.600 0.091 0.000 1.105 200 K CA -0.337 55.966 56.287 0.026 0.000 0.931 200 K CB 0.318 32.835 32.500 0.029 0.000 1.296 200 K HN 0.323 nan 8.250 nan 0.000 0.446 201 V N 4.729 124.716 119.914 0.122 0.000 2.529 201 V HA -0.043 4.077 4.120 -0.000 0.000 0.292 201 V C 1.146 177.333 176.094 0.156 0.000 1.028 201 V CA 0.198 62.616 62.300 0.196 0.000 1.074 201 V CB 0.825 32.759 31.823 0.184 0.000 0.958 201 V HN 0.800 nan 8.190 nan 0.000 0.481 202 N N 2.997 121.794 118.700 0.161 0.000 2.305 202 N HA 0.298 5.038 4.740 -0.000 0.000 0.179 202 N C -0.013 175.579 175.510 0.136 0.000 1.019 202 N CA 0.327 53.453 53.050 0.127 0.000 0.869 202 N CB 0.406 38.958 38.487 0.107 0.000 1.000 202 N HN 0.654 nan 8.380 nan 0.000 0.431 203 L N -0.926 120.391 121.223 0.157 0.000 2.592 203 L HA 0.416 4.756 4.340 -0.000 0.000 0.258 203 L C -1.976 175.046 176.870 0.255 0.000 0.926 203 L CA -0.885 54.066 54.840 0.186 0.000 0.885 203 L CB 1.270 43.414 42.059 0.143 0.000 1.380 203 L HN -0.146 nan 8.230 nan 0.000 0.415 204 F N 5.506 125.524 119.950 0.113 0.000 2.404 204 F HA 0.609 5.136 4.527 -0.000 0.000 0.354 204 F C -1.458 174.436 175.800 0.157 0.000 1.122 204 F CA -1.033 57.032 58.000 0.109 0.000 1.080 204 F CB 1.131 40.165 39.000 0.057 0.000 1.131 204 F HN 0.421 nan 8.300 nan 0.000 0.471 205 F N 5.797 125.459 119.950 -0.479 0.000 2.495 205 F HA 0.677 5.204 4.527 -0.000 0.000 0.327 205 F C -0.704 174.706 175.800 -0.650 0.000 1.103 205 F CA -0.103 57.606 58.000 -0.484 0.000 0.949 205 F CB 1.705 40.593 39.000 -0.186 0.000 1.142 205 F HN 0.608 nan 8.300 nan 0.000 0.457 206 T N 4.648 118.362 114.554 -1.401 0.000 2.831 206 T HA 0.280 4.630 4.350 -0.000 0.000 0.333 206 T C -1.809 172.418 174.700 -0.789 0.000 1.684 206 T CA -0.817 60.708 62.100 -0.959 0.000 1.049 206 T CB 1.225 69.702 68.868 -0.652 0.000 1.518 206 T HN 0.790 nan 8.240 nan 0.000 0.491 207 E N 1.061 120.995 120.200 -0.444 0.000 2.227 207 E HA 0.697 5.047 4.350 -0.000 0.000 0.268 207 E C -0.925 175.604 176.600 -0.119 0.000 0.990 207 E CA -0.986 55.266 56.400 -0.247 0.000 0.856 207 E CB 1.925 31.581 29.700 -0.073 0.000 1.159 207 E HN 0.483 nan 8.360 nan 0.000 0.401 208 S N 1.890 117.552 115.700 -0.064 0.000 2.616 208 S HA 0.337 4.807 4.470 -0.000 0.000 0.276 208 S C -2.881 171.723 174.600 0.005 0.000 1.159 208 S CA -1.090 57.093 58.200 -0.028 0.000 1.000 208 S CB 1.173 64.348 63.200 -0.042 0.000 1.117 208 S HN 0.299 nan 8.310 nan 0.000 0.464 209 P HA 0.252 nan 4.420 nan 0.000 0.271 209 P C -0.047 177.219 177.300 -0.057 0.000 1.233 209 P CA -0.075 62.992 63.100 -0.055 0.000 0.789 209 P CB 0.471 32.079 31.700 -0.153 0.000 0.951 210 T N 0.494 114.981 114.554 -0.112 0.000 2.881 210 T HA 0.337 4.687 4.350 -0.000 0.000 0.278 210 T C -0.176 174.367 174.700 -0.262 0.000 0.982 210 T CA -0.294 61.763 62.100 -0.073 0.000 0.989 210 T CB 0.041 68.912 68.868 0.004 0.000 1.058 210 T HN 0.376 nan 8.240 nan 0.000 0.529 211 N N 0.972 119.636 118.700 -0.061 0.000 2.342 211 N HA 0.486 5.226 4.740 -0.000 0.000 0.293 211 N C -2.221 173.215 175.510 -0.124 0.000 1.026 211 N CA -1.932 51.066 53.050 -0.087 0.000 0.857 211 N CB 2.009 40.715 38.487 0.365 0.000 1.256 211 N HN 0.180 nan 8.380 nan 0.000 0.484 212 P HA 0.227 nan 4.420 nan 0.000 0.274 212 P C -0.335 176.582 177.300 -0.638 0.000 1.352 212 P CA 0.082 62.876 63.100 -0.511 0.000 0.947 212 P CB 0.037 31.419 31.700 -0.530 0.000 1.437 213 F N 0.288 120.074 119.950 -0.273 0.000 2.664 213 F HA 0.278 4.805 4.527 -0.000 0.000 0.301 213 F C 1.201 176.956 175.800 -0.075 0.000 1.126 213 F CA -0.492 57.316 58.000 -0.319 0.000 1.373 213 F CB -0.918 37.844 39.000 -0.397 0.000 1.042 213 F HN -0.303 nan 8.300 nan 0.000 0.535 214 L N 0.449 121.619 121.223 -0.090 0.000 3.941 214 L HA -0.315 4.025 4.340 -0.000 0.000 0.455 214 L C 0.434 177.359 176.870 0.091 0.000 1.179 214 L CA 0.226 54.986 54.840 -0.134 0.000 0.782 214 L CB -1.405 40.557 42.059 -0.162 0.000 1.679 214 L HN 0.137 nan 8.230 nan 0.000 0.871 215 R N -0.351 120.231 120.500 0.136 0.000 2.490 215 R HA 0.401 4.741 4.340 -0.000 0.000 0.280 215 R C 0.038 176.399 176.300 0.103 0.000 1.077 215 R CA -0.220 56.001 56.100 0.201 0.000 1.065 215 R CB 0.932 31.307 30.300 0.125 0.000 1.003 215 R HN 0.235 nan 8.270 nan 0.000 0.470 216 C N 1.693 121.068 119.300 0.125 0.000 2.454 216 C HA 0.606 5.066 4.460 -0.000 0.000 0.336 216 C C 0.166 175.178 174.990 0.036 0.000 1.189 216 C CA -0.682 58.360 59.018 0.039 0.000 1.877 216 C CB 1.877 29.616 27.740 -0.001 0.000 2.348 216 C HN 0.459 nan 8.230 nan 0.000 0.508 217 V N 1.851 121.778 119.914 0.023 0.000 2.540 217 V HA 0.254 4.374 4.120 -0.000 0.000 0.302 217 V C -0.132 175.976 176.094 0.023 0.000 1.035 217 V CA -0.209 62.117 62.300 0.044 0.000 0.873 217 V CB 1.725 33.602 31.823 0.091 0.000 0.992 217 V HN 0.889 nan 8.190 nan 0.000 0.428 218 D N 4.206 124.615 120.400 0.016 0.000 2.429 218 D HA 0.077 4.717 4.640 -0.000 0.000 0.253 218 D C 1.198 177.508 176.300 0.017 0.000 1.294 218 D CA 0.341 54.342 54.000 0.003 0.000 1.063 218 D CB 0.394 41.197 40.800 0.004 0.000 1.096 218 D HN 0.503 nan 8.370 nan 0.000 0.516 219 I N 2.113 122.692 120.570 0.015 0.000 2.194 219 I HA -0.281 3.889 4.170 -0.000 0.000 0.246 219 I C 2.386 178.507 176.117 0.007 0.000 1.093 219 I CA 1.088 62.400 61.300 0.019 0.000 1.355 219 I CB -0.079 37.924 38.000 0.006 0.000 1.046 219 I HN 0.437 nan 8.210 nan 0.000 0.413 220 E N 0.574 120.776 120.200 0.002 0.000 2.058 220 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 220 E C 2.168 178.762 176.600 -0.010 0.000 0.997 220 E CA 1.469 57.869 56.400 0.000 0.000 0.801 220 E CB -0.034 29.669 29.700 0.006 0.000 0.746 220 E HN 0.329 nan 8.360 nan 0.000 0.450 221 L N 0.321 121.539 121.223 -0.009 0.000 1.973 221 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 221 L C 2.371 179.215 176.870 -0.044 0.000 1.073 221 L CA 1.370 56.199 54.840 -0.018 0.000 0.746 221 L CB -0.798 41.256 42.059 -0.008 0.000 0.891 221 L HN -0.030 nan 8.230 nan 0.000 0.433 222 V N -0.266 119.622 119.914 -0.043 0.000 2.317 222 V HA -0.376 3.744 4.120 -0.000 0.000 0.251 222 V C 2.680 178.709 176.094 -0.107 0.000 1.065 222 V CA 2.155 64.406 62.300 -0.081 0.000 1.049 222 V CB -0.735 31.092 31.823 0.007 0.000 0.651 222 V HN 0.609 nan 8.190 nan 0.000 0.450 223 S N -1.239 114.396 115.700 -0.109 0.000 2.370 223 S HA -0.260 4.210 4.470 -0.000 0.000 0.226 223 S C 2.001 176.383 174.600 -0.362 0.000 1.033 223 S CA 1.859 59.885 58.200 -0.290 0.000 1.011 223 S CB -0.279 62.793 63.200 -0.213 0.000 0.852 223 S HN 0.563 nan 8.310 nan 0.000 0.457 224 K N 0.846 121.160 120.400 -0.144 0.000 2.026 224 K HA 0.029 4.349 4.320 -0.000 0.000 0.208 224 K C 1.986 178.560 176.600 -0.043 0.000 1.048 224 K CA 0.967 57.222 56.287 -0.052 0.000 0.929 224 K CB -0.232 32.261 32.500 -0.012 0.000 0.713 224 K HN 0.266 nan 8.250 nan 0.000 0.439 225 L N 0.203 121.386 121.223 -0.068 0.000 2.017 225 L HA -0.287 4.053 4.340 -0.000 0.000 0.208 225 L C 2.630 179.471 176.870 -0.048 0.000 1.073 225 L CA 1.155 55.960 54.840 -0.057 0.000 0.745 225 L CB -0.721 41.285 42.059 -0.088 0.000 0.894 225 L HN 0.374 nan 8.230 nan 0.000 0.432 226 C N -0.670 118.577 119.300 -0.088 0.000 2.442 226 C HA -0.194 4.266 4.460 -0.000 0.000 0.279 226 C C 2.634 177.670 174.990 0.077 0.000 1.237 226 C CA 0.764 59.763 59.018 -0.032 0.000 1.722 226 C CB -1.263 26.448 27.740 -0.048 0.000 2.056 226 C HN 0.513 nan 8.230 nan 0.000 0.469 227 H N -0.271 118.822 119.070 0.039 0.000 2.489 227 H HA -0.154 4.402 4.556 -0.000 0.000 0.295 227 H C 2.235 177.579 175.328 0.026 0.000 1.082 227 H CA 1.076 57.146 56.048 0.036 0.000 1.295 227 H CB -0.042 29.740 29.762 0.034 0.000 1.380 227 H HN 0.616 nan 8.280 nan 0.000 0.548 228 E N 0.759 121.037 120.200 0.130 0.000 2.106 228 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 228 E C 1.176 177.812 176.600 0.060 0.000 0.984 228 E CA 0.713 57.158 56.400 0.075 0.000 0.806 228 E CB 0.342 30.067 29.700 0.041 0.000 0.750 228 E HN 0.262 nan 8.360 nan 0.000 0.458 229 K N -0.886 119.551 120.400 0.062 0.000 2.397 229 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 229 K C 0.713 177.353 176.600 0.068 0.000 1.022 229 K CA 0.633 56.951 56.287 0.052 0.000 1.141 229 K CB 1.302 33.825 32.500 0.038 0.000 0.857 229 K HN 0.254 nan 8.250 nan 0.000 0.514 230 G N 1.382 110.236 108.800 0.089 0.000 2.162 230 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 230 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 230 G C 0.364 175.334 174.900 0.117 0.000 0.976 230 G CA 0.361 45.515 45.100 0.090 0.000 0.655 230 G HN 0.520 nan 8.290 nan 0.000 0.533 231 A N -0.483 122.423 122.820 0.144 0.000 2.313 231 A HA 0.792 5.112 4.320 -0.000 0.000 0.261 231 A C 0.487 178.207 177.584 0.227 0.000 1.090 231 A CA -0.139 51.995 52.037 0.163 0.000 0.807 231 A CB 0.635 19.723 19.000 0.146 0.000 1.055 231 A HN 0.783 nan 8.150 nan 0.000 0.492 232 L N 0.925 122.273 121.223 0.208 0.000 2.334 232 L HA 0.537 4.877 4.340 -0.000 0.000 0.275 232 L C -0.918 176.089 176.870 0.228 0.000 1.036 232 L CA -0.792 54.182 54.840 0.224 0.000 0.807 232 L CB 1.907 44.062 42.059 0.160 0.000 1.231 232 L HN 0.435 nan 8.230 nan 0.000 0.438 233 V N 1.683 121.728 119.914 0.218 0.000 2.444 233 V HA 0.313 4.433 4.120 -0.000 0.000 0.294 233 V C -0.585 175.567 176.094 0.096 0.000 1.022 233 V CA -0.621 61.778 62.300 0.164 0.000 0.850 233 V CB 1.707 33.598 31.823 0.113 0.000 0.992 233 V HN 0.846 nan 8.190 nan 0.000 0.426 234 C N 7.537 126.852 119.300 0.025 0.000 2.364 234 C HA 0.720 5.180 4.460 -0.000 0.000 0.324 234 C C -0.704 174.164 174.990 -0.203 0.000 1.234 234 C CA -0.432 58.590 59.018 0.006 0.000 1.417 234 C CB -0.071 27.771 27.740 0.171 0.000 2.101 234 C HN 0.737 nan 8.230 nan 0.000 0.466 235 I N 4.765 125.225 120.570 -0.183 0.000 2.460 235 I HA 0.373 4.543 4.170 -0.000 0.000 0.298 235 I C -0.061 175.883 176.117 -0.289 0.000 0.989 235 I CA 0.046 61.173 61.300 -0.289 0.000 1.173 235 I CB 1.680 39.577 38.000 -0.171 0.000 1.338 235 I HN 0.669 nan 8.210 nan 0.000 0.456 236 D N 4.225 124.402 120.400 -0.371 0.000 2.485 236 D HA 0.319 4.959 4.640 -0.000 0.000 0.229 236 D C 0.823 176.964 176.300 -0.266 0.000 1.101 236 D CA -0.297 53.529 54.000 -0.290 0.000 0.906 236 D CB 0.817 41.467 40.800 -0.250 0.000 1.019 236 D HN 0.718 nan 8.370 nan 0.000 0.516 237 G N 2.455 110.996 108.800 -0.431 0.000 3.474 237 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.269 237 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.269 237 G C 1.256 175.946 174.900 -0.349 0.000 1.339 237 G CA -0.106 44.774 45.100 -0.367 0.000 1.258 237 G HN 0.418 nan 8.290 nan 0.000 0.560 238 T N 1.002 115.429 114.554 -0.211 0.000 2.580 238 T HA -0.197 4.153 4.350 -0.000 0.000 0.265 238 T C 1.909 176.750 174.700 0.235 0.000 1.063 238 T CA 1.225 63.337 62.100 0.020 0.000 1.170 238 T CB -0.328 68.488 68.868 -0.086 0.000 0.863 238 T HN 0.293 nan 8.240 nan 0.000 0.418 239 F N 1.508 121.615 119.950 0.261 0.000 2.161 239 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 239 F C 2.575 178.423 175.800 0.079 0.000 1.089 239 F CA 0.923 59.096 58.000 0.289 0.000 1.282 239 F CB -0.757 38.309 39.000 0.109 0.000 1.010 239 F HN 0.161 nan 8.300 nan 0.000 0.485 240 A N -1.455 121.478 122.820 0.190 0.000 1.872 240 A HA 0.087 4.407 4.320 -0.000 0.000 0.214 240 A C 0.913 178.471 177.584 -0.043 0.000 1.187 240 A CA 1.450 53.508 52.037 0.036 0.000 0.614 240 A CB -0.640 18.378 19.000 0.030 0.000 0.826 240 A HN 0.265 nan 8.150 nan 0.000 0.442 241 T N -1.303 113.312 114.554 0.101 0.000 0.541 241 T HA -0.069 4.281 4.350 -0.000 0.000 0.774 241 T C -2.405 172.342 174.700 0.078 0.000 0.992 241 T CA 0.191 62.337 62.100 0.077 0.000 4.077 241 T CB -0.377 68.394 68.868 -0.162 0.000 2.303 241 T HN 0.240 nan 8.240 nan 0.000 0.398 242 P HA -0.011 nan 4.420 nan 0.000 0.234 242 P C 1.344 178.622 177.300 -0.038 0.000 1.162 242 P CA 0.940 64.024 63.100 -0.027 0.000 0.759 242 P CB 0.045 31.656 31.700 -0.148 0.000 0.813 243 L N -1.116 120.076 121.223 -0.052 0.000 2.253 243 L HA 0.108 4.448 4.340 -0.000 0.000 0.205 243 L C 1.870 178.697 176.870 -0.072 0.000 1.078 243 L CA 0.702 55.508 54.840 -0.056 0.000 0.805 243 L CB -0.631 41.398 42.059 -0.051 0.000 0.963 243 L HN -0.096 nan 8.230 nan 0.000 0.459 244 N N 0.518 119.164 118.700 -0.090 0.000 2.461 244 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 244 N C 0.006 175.453 175.510 -0.106 0.000 1.134 244 N CA 0.267 53.241 53.050 -0.128 0.000 0.878 244 N CB 0.353 38.744 38.487 -0.160 0.000 0.972 244 N HN 0.508 nan 8.380 nan 0.000 0.456 245 Q N -1.367 118.398 119.800 -0.057 0.000 2.686 245 Q HA 0.193 4.533 4.340 -0.000 0.000 0.266 245 Q C -1.820 174.175 176.000 -0.008 0.000 0.965 245 Q CA -0.853 54.927 55.803 -0.039 0.000 0.894 245 Q CB 0.867 29.583 28.738 -0.036 0.000 1.583 245 Q HN -0.256 nan 8.270 nan 0.000 0.405 246 K N 1.741 122.137 120.400 -0.007 0.000 2.499 246 K HA 0.405 4.725 4.320 -0.000 0.000 0.215 246 K C 0.453 177.061 176.600 0.012 0.000 1.041 246 K CA 0.311 56.603 56.287 0.007 0.000 1.031 246 K CB 1.331 33.831 32.500 -0.000 0.000 1.479 246 K HN 0.727 nan 8.250 nan 0.000 0.518 247 A N 2.472 125.302 122.820 0.017 0.000 1.948 247 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 247 A C 1.984 179.582 177.584 0.023 0.000 1.177 247 A CA 1.335 53.378 52.037 0.010 0.000 0.636 247 A CB -0.364 18.633 19.000 -0.005 0.000 0.815 247 A HN 0.592 nan 8.150 nan 0.000 0.449 248 L N -1.149 120.092 121.223 0.031 0.000 2.046 248 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 248 L C 3.059 179.951 176.870 0.037 0.000 1.077 248 L CA 1.280 56.143 54.840 0.038 0.000 0.747 248 L CB -0.548 41.533 42.059 0.036 0.000 0.896 248 L HN 0.488 nan 8.230 nan 0.000 0.432 249 A N -0.488 122.348 122.820 0.026 0.000 2.014 249 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 249 A C 2.066 179.665 177.584 0.025 0.000 1.163 249 A CA 0.865 52.915 52.037 0.022 0.000 0.652 249 A CB -0.393 18.614 19.000 0.012 0.000 0.808 249 A HN 0.403 nan 8.150 nan 0.000 0.449 250 L N -1.764 119.472 121.223 0.023 0.000 2.552 250 L HA 0.141 4.481 4.340 -0.000 0.000 0.227 250 L C 1.781 178.671 176.870 0.032 0.000 1.146 250 L CA 0.774 55.626 54.840 0.020 0.000 0.858 250 L CB -0.138 41.927 42.059 0.010 0.000 0.969 250 L HN 0.604 nan 8.230 nan 0.000 0.451 251 G N -0.792 108.039 108.800 0.053 0.000 2.480 251 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.193 251 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.193 251 G C 0.511 175.488 174.900 0.128 0.000 1.004 251 G CA -0.184 44.971 45.100 0.091 0.000 0.696 251 G HN 0.391 nan 8.290 nan 0.000 0.478 252 A N 0.683 123.548 122.820 0.074 0.000 2.547 252 A HA 0.437 4.757 4.320 -0.000 0.000 0.233 252 A C 1.178 178.840 177.584 0.130 0.000 1.067 252 A CA 1.305 53.391 52.037 0.082 0.000 0.763 252 A CB 0.179 19.200 19.000 0.036 0.000 1.007 252 A HN 0.273 nan 8.150 nan 0.000 0.506 253 D N -0.057 120.435 120.400 0.154 0.000 2.216 253 D HA 0.174 4.814 4.640 -0.000 0.000 0.208 253 D C 0.029 176.379 176.300 0.083 0.000 0.960 253 D CA 1.130 55.212 54.000 0.136 0.000 0.861 253 D CB 0.114 41.013 40.800 0.165 0.000 0.985 253 D HN 0.444 nan 8.370 nan 0.000 0.493 254 L N 0.345 121.612 121.223 0.073 0.000 2.422 254 L HA 0.446 4.786 4.340 -0.000 0.000 0.264 254 L C -0.979 175.913 176.870 0.036 0.000 0.984 254 L CA -0.831 54.042 54.840 0.055 0.000 0.819 254 L CB 3.477 45.573 42.059 0.062 0.000 1.330 254 L HN -0.321 nan 8.230 nan 0.000 0.410 255 V N 4.289 124.225 119.914 0.037 0.000 2.525 255 V HA 0.692 4.812 4.120 -0.000 0.000 0.299 255 V C -1.167 174.953 176.094 0.044 0.000 1.034 255 V CA -0.450 61.858 62.300 0.015 0.000 0.863 255 V CB 1.904 33.757 31.823 0.049 0.000 0.999 255 V HN 0.611 nan 8.190 nan 0.000 0.423 256 L N 5.315 126.524 121.223 -0.024 0.000 2.354 256 L HA 0.813 5.153 4.340 -0.000 0.000 0.269 256 L C -0.429 176.371 176.870 -0.116 0.000 1.005 256 L CA 0.007 54.858 54.840 0.017 0.000 0.819 256 L CB 2.143 44.225 42.059 0.038 0.000 1.311 256 L HN 0.685 nan 8.230 nan 0.000 0.423 257 H N 0.616 119.670 119.070 -0.027 0.000 3.024 257 H HA 0.537 5.093 4.556 -0.000 0.000 0.305 257 H C -0.983 174.301 175.328 -0.073 0.000 1.506 257 H CA -0.880 55.145 56.048 -0.038 0.000 1.324 257 H CB 2.148 31.895 29.762 -0.025 0.000 1.925 257 H HN 0.662 nan 8.280 nan 0.000 0.661 258 S N 0.088 115.822 115.700 0.056 0.000 2.389 258 S HA 0.358 4.828 4.470 -0.000 0.000 0.201 258 S C 0.758 175.312 174.600 -0.078 0.000 1.422 258 S CA -0.066 58.089 58.200 -0.076 0.000 1.216 258 S CB 0.028 63.109 63.200 -0.198 0.000 1.130 258 S HN 0.719 nan 8.310 nan 0.000 0.465 259 A N 2.770 125.558 122.820 -0.053 0.000 2.148 259 A HA -0.075 4.245 4.320 -0.000 0.000 0.222 259 A C 1.969 179.490 177.584 -0.106 0.000 1.161 259 A CA 2.255 54.254 52.037 -0.064 0.000 0.662 259 A CB -1.015 17.946 19.000 -0.065 0.000 0.799 259 A HN 0.721 nan 8.150 nan 0.000 0.466 260 T N -0.194 114.268 114.554 -0.153 0.000 2.929 260 T HA -0.104 4.246 4.350 -0.000 0.000 0.271 260 T C 1.665 176.197 174.700 -0.281 0.000 1.085 260 T CA 1.521 63.502 62.100 -0.200 0.000 1.125 260 T CB -0.031 68.699 68.868 -0.229 0.000 0.874 260 T HN 0.552 nan 8.240 nan 0.000 0.494 261 K N 0.380 120.580 120.400 -0.333 0.000 2.878 261 K HA 0.267 4.587 4.320 -0.000 0.000 0.204 261 K C 1.743 178.144 176.600 -0.332 0.000 1.093 261 K CA 0.295 56.280 56.287 -0.503 0.000 1.250 261 K CB -0.887 31.162 32.500 -0.751 0.000 1.692 261 K HN 0.183 nan 8.250 nan 0.000 0.470 262 F N 1.940 121.842 119.950 -0.081 0.000 2.206 262 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 262 F C 2.431 178.217 175.800 -0.023 0.000 1.090 262 F CA 0.743 58.739 58.000 -0.006 0.000 1.323 262 F CB -0.585 38.448 39.000 0.056 0.000 1.028 262 F HN 0.002 nan 8.300 nan 0.000 0.492 263 L N -0.644 120.655 121.223 0.126 0.000 2.017 263 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 263 L C 2.716 179.598 176.870 0.021 0.000 1.073 263 L CA 1.571 56.432 54.840 0.035 0.000 0.745 263 L CB -1.340 40.700 42.059 -0.033 0.000 0.894 263 L HN 0.255 nan 8.230 nan 0.000 0.432 264 G N -1.462 107.337 108.800 -0.003 0.000 2.394 264 G HA2 0.026 3.986 3.960 -0.000 0.000 0.214 264 G HA3 0.026 3.986 3.960 -0.000 0.000 0.214 264 G C 1.383 176.352 174.900 0.114 0.000 1.176 264 G CA 0.784 45.890 45.100 0.010 0.000 0.786 264 G HN 0.547 nan 8.290 nan 0.000 0.533 265 G N -0.640 108.187 108.800 0.045 0.000 2.228 265 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.270 265 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.270 265 G C 0.809 175.637 174.900 -0.120 0.000 0.976 265 G CA 1.328 46.430 45.100 0.003 0.000 0.636 265 G HN 0.693 nan 8.290 nan 0.000 0.542 266 H N -0.157 118.875 119.070 -0.064 0.000 2.674 266 H HA 0.301 4.857 4.556 -0.000 0.000 0.274 266 H C 1.087 176.368 175.328 -0.078 0.000 1.121 266 H CA -0.193 55.822 56.048 -0.055 0.000 1.132 266 H CB 0.248 29.984 29.762 -0.043 0.000 1.606 266 H HN 0.320 nan 8.280 nan 0.000 0.558 267 N N 2.263 120.944 118.700 -0.032 0.000 2.705 267 N HA -0.171 4.569 4.740 -0.000 0.000 0.255 267 N C -0.656 174.813 175.510 -0.067 0.000 1.008 267 N CA 1.456 54.452 53.050 -0.089 0.000 0.742 267 N CB -0.983 37.434 38.487 -0.118 0.000 0.906 267 N HN 0.747 nan 8.380 nan 0.000 0.541 268 D N -2.563 117.809 120.400 -0.045 0.000 2.615 268 D HA 0.310 4.950 4.640 -0.000 0.000 0.274 268 D C -0.093 176.176 176.300 -0.053 0.000 1.512 268 D CA -0.244 53.728 54.000 -0.046 0.000 0.803 268 D CB -0.065 40.722 40.800 -0.021 0.000 1.182 268 D HN 0.107 nan 8.370 nan 0.000 0.473 269 V N 0.079 119.953 119.914 -0.067 0.000 3.108 269 V HA 0.376 4.496 4.120 -0.000 0.000 0.287 269 V C -1.988 174.055 176.094 -0.084 0.000 1.436 269 V CA -0.803 61.457 62.300 -0.067 0.000 1.001 269 V CB 2.066 33.855 31.823 -0.056 0.000 1.141 269 V HN 0.142 nan 8.190 nan 0.000 0.443 270 L N 4.999 126.175 121.223 -0.079 0.000 2.331 270 L HA 1.027 5.367 4.340 -0.000 0.000 0.275 270 L C 0.044 176.868 176.870 -0.077 0.000 1.022 270 L CA -0.339 54.447 54.840 -0.090 0.000 0.812 270 L CB 1.662 43.671 42.059 -0.084 0.000 1.257 270 L HN 1.012 nan 8.230 nan 0.000 0.435 271 A N 1.248 124.018 122.820 -0.085 0.000 2.599 271 A HA 0.726 5.046 4.320 -0.000 0.000 0.294 271 A C -0.739 176.800 177.584 -0.075 0.000 1.055 271 A CA -0.180 51.815 52.037 -0.070 0.000 0.683 271 A CB 1.514 20.475 19.000 -0.065 0.000 1.278 271 A HN 0.767 nan 8.150 nan 0.000 0.412 272 G N -0.794 107.965 108.800 -0.067 0.000 2.454 272 G HA2 0.583 4.543 3.960 -0.000 0.000 0.329 272 G HA3 0.583 4.543 3.960 -0.000 0.000 0.329 272 G C -0.979 173.888 174.900 -0.054 0.000 1.177 272 G CA -0.497 44.563 45.100 -0.067 0.000 0.951 272 G HN 1.266 nan 8.290 nan 0.000 0.485 273 C N 0.854 120.138 119.300 -0.027 0.000 2.686 273 C HA 0.732 5.192 4.460 -0.000 0.000 0.318 273 C C -0.766 174.235 174.990 0.017 0.000 1.160 273 C CA -0.538 58.478 59.018 -0.002 0.000 1.396 273 C CB 0.166 27.931 27.740 0.042 0.000 1.924 273 C HN 0.584 nan 8.230 nan 0.000 0.471 274 I N 4.366 124.935 120.570 -0.000 0.000 2.571 274 I HA 0.375 4.545 4.170 -0.000 0.000 0.286 274 I C -0.488 175.637 176.117 0.012 0.000 1.134 274 I CA 0.105 61.411 61.300 0.010 0.000 1.052 274 I CB 2.010 39.997 38.000 -0.022 0.000 1.237 274 I HN 0.588 nan 8.210 nan 0.000 0.435 275 S N 3.433 119.155 115.700 0.036 0.000 2.542 275 S HA 1.002 5.472 4.470 -0.000 0.000 0.293 275 S C -0.051 174.569 174.600 0.032 0.000 1.089 275 S CA -0.759 57.458 58.200 0.028 0.000 0.961 275 S CB 2.625 65.844 63.200 0.032 0.000 1.062 275 S HN 1.034 nan 8.310 nan 0.000 0.483 276 G N 1.113 109.928 108.800 0.025 0.000 2.336 276 G HA2 0.478 4.438 3.960 -0.000 0.000 0.286 276 G HA3 0.478 4.438 3.960 -0.000 0.000 0.286 276 G C -3.563 171.350 174.900 0.022 0.000 1.269 276 G CA -0.729 44.388 45.100 0.028 0.000 0.873 276 G HN 0.520 nan 8.290 nan 0.000 0.494 277 P HA 0.243 nan 4.420 nan 0.000 0.272 277 P C 1.002 178.309 177.300 0.012 0.000 1.230 277 P CA -0.385 62.724 63.100 0.015 0.000 0.788 277 P CB 1.476 33.183 31.700 0.011 0.000 0.949 278 L N 1.620 122.849 121.223 0.011 0.000 1.994 278 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 278 L C 2.696 179.570 176.870 0.006 0.000 1.071 278 L CA 1.819 56.665 54.840 0.010 0.000 0.745 278 L CB -0.553 41.512 42.059 0.011 0.000 0.892 278 L HN 0.429 nan 8.230 nan 0.000 0.431 279 K N -0.291 120.112 120.400 0.005 0.000 2.127 279 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 279 K C 1.940 178.543 176.600 0.004 0.000 1.047 279 K CA 1.688 57.977 56.287 0.003 0.000 0.927 279 K CB -0.114 32.387 32.500 0.001 0.000 0.716 279 K HN 0.353 nan 8.250 nan 0.000 0.450 280 L N -0.504 120.724 121.223 0.008 0.000 2.116 280 L HA -0.100 4.240 4.340 -0.000 0.000 0.200 280 L C 2.408 179.282 176.870 0.007 0.000 1.084 280 L CA 0.483 55.330 54.840 0.012 0.000 0.766 280 L CB -0.567 41.504 42.059 0.020 0.000 0.930 280 L HN -0.009 nan 8.230 nan 0.000 0.453 281 V N 0.226 120.143 119.914 0.006 0.000 2.453 281 V HA -0.317 3.803 4.120 -0.000 0.000 0.252 281 V C 2.803 178.889 176.094 -0.013 0.000 1.068 281 V CA 2.341 64.640 62.300 -0.003 0.000 1.070 281 V CB -0.189 31.634 31.823 -0.000 0.000 0.664 281 V HN 0.708 nan 8.190 nan 0.000 0.461 282 S N -1.207 114.488 115.700 -0.008 0.000 2.368 282 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 282 S C 1.912 176.494 174.600 -0.029 0.000 1.029 282 S CA 1.364 59.553 58.200 -0.017 0.000 0.988 282 S CB -0.547 62.649 63.200 -0.007 0.000 0.838 282 S HN 0.680 nan 8.310 nan 0.000 0.462 283 E N 1.456 121.648 120.200 -0.014 0.000 2.085 283 E HA -0.094 4.255 4.350 -0.000 0.000 0.194 283 E C 2.068 178.661 176.600 -0.012 0.000 0.994 283 E CA 1.459 57.853 56.400 -0.010 0.000 0.801 283 E CB -0.460 29.242 29.700 0.003 0.000 0.743 283 E HN 0.691 nan 8.360 nan 0.000 0.453 284 I N 0.355 120.917 120.570 -0.013 0.000 2.252 284 I HA -0.247 3.922 4.170 -0.000 0.000 0.245 284 I C 2.689 178.796 176.117 -0.016 0.000 1.102 284 I CA 0.992 62.286 61.300 -0.010 0.000 1.385 284 I CB -0.261 37.727 38.000 -0.021 0.000 1.064 284 I HN -0.001 nan 8.210 nan 0.000 0.414 285 R N 1.466 121.930 120.500 -0.058 0.000 2.139 285 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 285 R C 1.973 178.102 176.300 -0.286 0.000 1.145 285 R CA 1.819 57.841 56.100 -0.130 0.000 0.976 285 R CB -0.251 29.963 30.300 -0.144 0.000 0.866 285 R HN 0.302 nan 8.270 nan 0.000 0.449 286 N N 0.187 118.784 118.700 -0.171 0.000 2.106 286 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 286 N C 1.434 176.935 175.510 -0.014 0.000 1.029 286 N CA 1.243 54.220 53.050 -0.123 0.000 0.848 286 N CB -0.320 38.141 38.487 -0.044 0.000 1.007 286 N HN 0.213 nan 8.380 nan 0.000 0.423 287 L N 0.296 121.533 121.223 0.023 0.000 2.141 287 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 287 L C 2.103 179.043 176.870 0.116 0.000 1.094 287 L CA 1.677 56.558 54.840 0.068 0.000 0.763 287 L CB -0.835 41.261 42.059 0.062 0.000 0.908 287 L HN 0.260 nan 8.230 nan 0.000 0.437 288 H N -1.100 117.976 119.070 0.010 0.000 2.387 288 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 288 H C 1.957 177.406 175.328 0.200 0.000 1.090 288 H CA 2.304 58.388 56.048 0.061 0.000 1.332 288 H CB -0.308 29.462 29.762 0.013 0.000 1.386 288 H HN 0.615 nan 8.280 nan 0.000 0.516 289 H N -1.266 117.826 119.070 0.036 0.000 2.545 289 H HA 0.004 4.560 4.556 -0.000 0.000 0.282 289 H C 1.668 177.069 175.328 0.121 0.000 1.020 289 H CA 0.777 56.881 56.048 0.093 0.000 1.243 289 H CB 0.405 30.273 29.762 0.176 0.000 1.377 289 H HN 0.388 nan 8.280 nan 0.000 0.581 290 I N -0.262 120.419 120.570 0.184 0.000 3.039 290 I HA -0.127 4.043 4.170 -0.000 0.000 0.270 290 I C 1.706 177.874 176.117 0.085 0.000 1.150 290 I CA 0.330 61.711 61.300 0.135 0.000 1.448 290 I CB 0.245 38.309 38.000 0.108 0.000 1.197 290 I HN 0.149 nan 8.210 nan 0.000 0.450 291 L N 0.968 122.232 121.223 0.069 0.000 2.275 291 L HA 0.054 4.394 4.340 -0.000 0.000 0.215 291 L C 1.203 178.090 176.870 0.028 0.000 1.119 291 L CA 0.695 55.569 54.840 0.058 0.000 0.790 291 L CB -0.954 41.154 42.059 0.081 0.000 0.919 291 L HN 0.501 nan 8.230 nan 0.000 0.443 292 G N 0.783 109.565 108.800 -0.030 0.000 2.359 292 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.298 292 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.298 292 G C 0.536 175.413 174.900 -0.038 0.000 1.030 292 G CA 0.166 45.224 45.100 -0.070 0.000 1.149 292 G HN 0.529 nan 8.290 nan 0.000 0.512 293 G N -0.457 108.340 108.800 -0.005 0.000 3.814 293 G HA2 0.694 4.654 3.960 -0.000 0.000 0.293 293 G HA3 0.694 4.654 3.960 -0.000 0.000 0.293 293 G C 0.828 175.868 174.900 0.233 0.000 1.243 293 G CA 0.879 46.060 45.100 0.135 0.000 1.053 293 G HN 1.642 nan 8.290 nan 0.000 0.562 294 A N 0.098 122.977 122.820 0.098 0.000 2.547 294 A HA 0.436 4.756 4.320 -0.000 0.000 0.233 294 A C -0.003 177.621 177.584 0.067 0.000 1.067 294 A CA 0.010 52.114 52.037 0.112 0.000 0.763 294 A CB 0.532 19.520 19.000 -0.020 0.000 1.007 294 A HN 0.760 nan 8.150 nan 0.000 0.506 295 L N 2.127 123.383 121.223 0.054 0.000 2.309 295 L HA 0.325 4.665 4.340 -0.000 0.000 0.282 295 L C 0.391 177.246 176.870 -0.025 0.000 1.036 295 L CA -0.436 54.408 54.840 0.006 0.000 0.806 295 L CB 1.061 43.119 42.059 -0.002 0.000 1.220 295 L HN 0.812 nan 8.230 nan 0.000 0.429 296 N N 4.809 123.489 118.700 -0.033 0.000 2.520 296 N HA 0.146 4.886 4.740 -0.000 0.000 0.273 296 N C -1.944 173.543 175.510 -0.038 0.000 1.155 296 N CA -1.209 51.813 53.050 -0.046 0.000 0.967 296 N CB 1.717 40.178 38.487 -0.043 0.000 1.092 296 N HN 0.482 nan 8.380 nan 0.000 0.457 297 P HA -0.118 nan 4.420 nan 0.000 0.217 297 P C 0.776 178.078 177.300 0.004 0.000 1.148 297 P CA 1.148 64.229 63.100 -0.031 0.000 0.828 297 P CB 0.302 31.971 31.700 -0.052 0.000 0.783 298 N N -0.601 118.094 118.700 -0.009 0.000 2.142 298 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 298 N C 1.732 177.269 175.510 0.044 0.000 1.023 298 N CA 1.578 54.637 53.050 0.015 0.000 0.852 298 N CB -0.801 37.678 38.487 -0.014 0.000 0.998 298 N HN 0.054 nan 8.380 nan 0.000 0.424 299 A N 1.111 123.935 122.820 0.006 0.000 1.902 299 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 299 A C 2.380 179.960 177.584 -0.007 0.000 1.181 299 A CA 1.901 53.933 52.037 -0.008 0.000 0.623 299 A CB -0.814 18.171 19.000 -0.026 0.000 0.818 299 A HN 0.316 nan 8.150 nan 0.000 0.443 300 A N -1.579 121.242 122.820 0.002 0.000 1.940 300 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 300 A C 2.152 179.739 177.584 0.005 0.000 1.176 300 A CA 1.784 53.817 52.037 -0.006 0.000 0.631 300 A CB -0.771 18.227 19.000 -0.003 0.000 0.814 300 A HN 0.757 nan 8.150 nan 0.000 0.446 301 Y N 0.181 120.446 120.300 -0.058 0.000 2.263 301 Y HA -0.031 4.519 4.550 -0.000 0.000 0.292 301 Y C 1.921 177.780 175.900 -0.068 0.000 1.130 301 Y CA 1.386 59.451 58.100 -0.058 0.000 1.179 301 Y CB -0.198 38.230 38.460 -0.054 0.000 0.998 301 Y HN 0.199 nan 8.280 nan 0.000 0.532 302 L N -0.424 120.770 121.223 -0.047 0.000 2.127 302 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 302 L C 2.156 178.908 176.870 -0.196 0.000 1.089 302 L CA 1.414 56.178 54.840 -0.126 0.000 0.757 302 L CB -0.428 41.603 42.059 -0.048 0.000 0.899 302 L HN 0.324 nan 8.230 nan 0.000 0.434 303 I N -0.688 119.788 120.570 -0.156 0.000 2.339 303 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 303 I C 2.356 178.366 176.117 -0.179 0.000 1.096 303 I CA 0.878 62.097 61.300 -0.135 0.000 1.408 303 I CB -0.031 37.912 38.000 -0.095 0.000 1.092 303 I HN 0.077 nan 8.210 nan 0.000 0.423 304 I N 0.423 120.859 120.570 -0.225 0.000 2.151 304 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 304 I C 2.806 178.741 176.117 -0.304 0.000 1.080 304 I CA 1.498 62.651 61.300 -0.245 0.000 1.339 304 I CB -0.419 37.426 38.000 -0.258 0.000 1.039 304 I HN 0.218 nan 8.210 nan 0.000 0.409 305 R N 0.773 120.986 120.500 -0.478 0.000 2.081 305 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 305 R C 2.291 178.442 176.300 -0.249 0.000 1.131 305 R CA 1.704 57.546 56.100 -0.430 0.000 0.960 305 R CB -0.585 29.367 30.300 -0.581 0.000 0.856 305 R HN 0.459 nan 8.270 nan 0.000 0.436 306 G N 0.240 108.906 108.800 -0.223 0.000 2.448 306 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 306 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 306 G C 1.372 176.277 174.900 0.009 0.000 1.127 306 G CA 0.377 45.426 45.100 -0.083 0.000 0.766 306 G HN 0.254 nan 8.290 nan 0.000 0.552 307 M N 0.169 119.740 119.600 -0.049 0.000 2.492 307 M HA 0.096 4.576 4.480 -0.000 0.000 0.262 307 M C 2.111 178.411 176.300 -0.000 0.000 1.090 307 M CA 0.552 55.839 55.300 -0.021 0.000 1.110 307 M CB 0.093 32.653 32.600 -0.068 0.000 1.407 307 M HN 0.027 nan 8.290 nan 0.000 0.470 308 K N -0.018 120.362 120.400 -0.032 0.000 2.360 308 K HA -0.099 4.221 4.320 -0.000 0.000 0.201 308 K C 1.192 177.858 176.600 0.110 0.000 1.046 308 K CA 1.553 57.832 56.287 -0.013 0.000 0.940 308 K CB -0.498 31.967 32.500 -0.058 0.000 0.748 308 K HN 0.428 nan 8.250 nan 0.000 0.465 309 T N -2.172 112.447 114.554 0.108 0.000 3.339 309 T HA 0.162 4.512 4.350 -0.000 0.000 0.292 309 T C 1.132 175.874 174.700 0.070 0.000 1.012 309 T CA -0.459 61.687 62.100 0.076 0.000 0.937 309 T CB 0.065 68.954 68.868 0.036 0.000 1.164 309 T HN -0.090 nan 8.240 nan 0.000 0.509 310 L N 2.821 124.157 121.223 0.188 0.000 1.976 310 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 310 L C 2.739 179.691 176.870 0.136 0.000 1.071 310 L CA 2.231 57.158 54.840 0.144 0.000 0.746 310 L CB -0.781 41.342 42.059 0.106 0.000 0.890 310 L HN 0.613 nan 8.230 nan 0.000 0.432 311 H N -0.547 118.518 119.070 -0.008 0.000 2.352 311 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 311 H C 2.210 177.540 175.328 0.003 0.000 1.097 311 H CA 2.061 58.102 56.048 -0.011 0.000 1.311 311 H CB -1.262 28.493 29.762 -0.012 0.000 1.377 311 H HN 0.422 nan 8.280 nan 0.000 0.504 312 L N 0.292 121.134 121.223 -0.634 0.000 1.994 312 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 312 L C 3.194 179.981 176.870 -0.139 0.000 1.071 312 L CA 1.499 56.103 54.840 -0.393 0.000 0.745 312 L CB -0.455 41.361 42.059 -0.406 0.000 0.892 312 L HN 0.188 nan 8.230 nan 0.000 0.431 313 R N -0.307 120.146 120.500 -0.079 0.000 2.088 313 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 313 R C 2.254 178.581 176.300 0.044 0.000 1.136 313 R CA 1.626 57.731 56.100 0.008 0.000 0.926 313 R CB -0.711 29.618 30.300 0.047 0.000 0.837 313 R HN 0.137 nan 8.270 nan 0.000 0.429 314 V N 1.384 121.323 119.914 0.042 0.000 2.250 314 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 314 V C 2.437 178.532 176.094 0.002 0.000 1.060 314 V CA 2.018 64.324 62.300 0.010 0.000 1.030 314 V CB -0.691 31.106 31.823 -0.044 0.000 0.643 314 V HN 0.430 nan 8.190 nan 0.000 0.445 315 Q N -0.728 119.067 119.800 -0.009 0.000 2.062 315 Q HA -0.368 3.972 4.340 -0.000 0.000 0.209 315 Q C 2.409 178.408 176.000 -0.002 0.000 0.996 315 Q CA 2.632 58.428 55.803 -0.011 0.000 0.859 315 Q CB -0.188 28.539 28.738 -0.018 0.000 0.920 315 Q HN 0.754 nan 8.270 nan 0.000 0.415 316 Q N 0.262 120.064 119.800 0.003 0.000 2.046 316 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 316 Q C 1.894 177.904 176.000 0.015 0.000 0.975 316 Q CA 1.816 57.624 55.803 0.008 0.000 0.836 316 Q CB 0.007 28.756 28.738 0.018 0.000 0.896 316 Q HN 0.372 nan 8.270 nan 0.000 0.428 317 Q N -0.203 119.640 119.800 0.071 0.000 2.084 317 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 317 Q C 1.930 177.985 176.000 0.092 0.000 0.978 317 Q CA 1.237 57.121 55.803 0.136 0.000 0.844 317 Q CB -0.257 28.645 28.738 0.274 0.000 0.898 317 Q HN 0.431 nan 8.270 nan 0.000 0.426 318 N N 0.476 119.217 118.700 0.069 0.000 2.104 318 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 318 N C 1.838 177.369 175.510 0.036 0.000 1.024 318 N CA 1.499 54.598 53.050 0.082 0.000 0.853 318 N CB -0.249 38.255 38.487 0.029 0.000 1.008 318 N HN 0.107 nan 8.380 nan 0.000 0.424 319 S N -0.047 115.630 115.700 -0.038 0.000 2.335 319 S HA -0.075 4.395 4.470 -0.000 0.000 0.216 319 S C 2.062 176.474 174.600 -0.313 0.000 1.032 319 S CA 1.540 59.672 58.200 -0.113 0.000 1.000 319 S CB -0.768 62.380 63.200 -0.086 0.000 0.928 319 S HN 0.386 nan 8.310 nan 0.000 0.434 320 T N 2.947 117.259 114.554 -0.402 0.000 2.620 320 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 320 T C 2.071 176.197 174.700 -0.958 0.000 1.044 320 T CA 1.575 63.209 62.100 -0.776 0.000 1.161 320 T CB -0.820 67.722 68.868 -0.544 0.000 0.862 320 T HN 0.475 nan 8.240 nan 0.000 0.438 321 A N 1.475 123.919 122.820 -0.627 0.000 1.849 321 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 321 A C 2.285 179.422 177.584 -0.745 0.000 1.202 321 A CA 1.918 53.606 52.037 -0.581 0.000 0.629 321 A CB -1.142 17.850 19.000 -0.013 0.000 0.834 321 A HN 0.397 nan 8.150 nan 0.000 0.447 322 L N -0.029 120.893 121.223 -0.501 0.000 1.990 322 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 322 L C 2.575 179.223 176.870 -0.369 0.000 1.072 322 L CA 2.340 56.950 54.840 -0.383 0.000 0.755 322 L CB -0.749 41.328 42.059 0.028 0.000 0.889 322 L HN 0.402 nan 8.230 nan 0.000 0.432 323 R N -1.474 118.803 120.500 -0.372 0.000 2.080 323 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 323 R C 2.143 178.242 176.300 -0.334 0.000 1.137 323 R CA 1.755 57.671 56.100 -0.306 0.000 0.943 323 R CB -0.547 29.531 30.300 -0.371 0.000 0.846 323 R HN 0.368 nan 8.270 nan 0.000 0.431 324 M N 0.164 119.414 119.600 -0.583 0.000 2.279 324 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 324 M C 2.341 178.432 176.300 -0.348 0.000 1.062 324 M CA 1.227 56.244 55.300 -0.472 0.000 1.099 324 M CB -0.999 31.119 32.600 -0.803 0.000 1.394 324 M HN 0.189 nan 8.290 nan 0.000 0.426 325 A N 0.117 122.694 122.820 -0.405 0.000 1.858 325 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 325 A C 2.105 179.564 177.584 -0.208 0.000 1.190 325 A CA 1.849 53.697 52.037 -0.314 0.000 0.617 325 A CB -0.705 18.012 19.000 -0.471 0.000 0.827 325 A HN 0.530 nan 8.150 nan 0.000 0.443 326 E N -0.366 119.724 120.200 -0.184 0.000 2.058 326 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 326 E C 1.923 178.462 176.600 -0.102 0.000 0.997 326 E CA 1.351 57.678 56.400 -0.122 0.000 0.801 326 E CB -0.322 29.322 29.700 -0.093 0.000 0.746 326 E HN 0.685 nan 8.360 nan 0.000 0.450 327 I N 0.940 121.454 120.570 -0.094 0.000 2.163 327 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 327 I C 2.371 178.449 176.117 -0.066 0.000 1.085 327 I CA 1.084 62.350 61.300 -0.055 0.000 1.347 327 I CB -0.229 37.761 38.000 -0.018 0.000 1.044 327 I HN 0.143 nan 8.210 nan 0.000 0.408 328 L N 0.295 121.428 121.223 -0.150 0.000 2.046 328 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 328 L C 2.621 179.406 176.870 -0.142 0.000 1.077 328 L CA 1.636 56.339 54.840 -0.228 0.000 0.747 328 L CB -0.558 41.230 42.059 -0.453 0.000 0.896 328 L HN 0.317 nan 8.230 nan 0.000 0.432 329 E N 0.395 120.518 120.200 -0.129 0.000 2.110 329 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 329 E C 2.032 178.583 176.600 -0.081 0.000 0.988 329 E CA 1.285 57.618 56.400 -0.112 0.000 0.804 329 E CB 0.002 29.627 29.700 -0.124 0.000 0.745 329 E HN 0.442 nan 8.360 nan 0.000 0.458 330 A N 0.356 123.137 122.820 -0.064 0.000 2.167 330 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 330 A C 0.916 178.474 177.584 -0.043 0.000 1.151 330 A CA 0.118 52.120 52.037 -0.058 0.000 0.735 330 A CB -0.430 18.533 19.000 -0.061 0.000 0.802 330 A HN 0.374 nan 8.150 nan 0.000 0.467 331 H N 0.981 119.987 119.070 -0.107 0.000 2.848 331 H HA 0.098 4.654 4.556 -0.000 0.000 0.341 331 H C -1.524 173.755 175.328 -0.082 0.000 1.060 331 H CA -0.992 54.997 56.048 -0.099 0.000 1.444 331 H CB 1.313 30.996 29.762 -0.132 0.000 1.446 331 H HN 0.133 nan 8.280 nan 0.000 0.583 332 P HA -0.045 nan 4.420 nan 0.000 0.225 332 P C 0.680 178.046 177.300 0.110 0.000 1.156 332 P CA 0.979 64.075 63.100 -0.007 0.000 0.787 332 P CB 0.454 32.098 31.700 -0.094 0.000 0.802 333 K N -0.629 119.973 120.400 0.337 0.000 2.404 333 K HA 0.161 4.481 4.320 -0.000 0.000 0.194 333 K C 0.054 176.678 176.600 0.040 0.000 1.023 333 K CA 0.094 56.477 56.287 0.159 0.000 1.094 333 K CB 0.344 32.920 32.500 0.127 0.000 0.841 333 K HN -0.057 nan 8.250 nan 0.000 0.523 334 V N 1.364 121.313 119.914 0.058 0.000 2.328 334 V HA 0.229 4.349 4.120 -0.000 0.000 0.278 334 V C 0.991 177.111 176.094 0.044 0.000 1.021 334 V CA -0.492 61.817 62.300 0.014 0.000 0.838 334 V CB 1.263 33.044 31.823 -0.070 0.000 0.999 334 V HN 0.171 nan 8.190 nan 0.000 0.447 335 R N 2.328 122.875 120.500 0.079 0.000 2.062 335 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 335 R C 0.671 177.020 176.300 0.081 0.000 1.136 335 R CA 1.242 57.390 56.100 0.079 0.000 0.948 335 R CB 0.179 30.544 30.300 0.108 0.000 0.845 335 R HN 0.746 nan 8.270 nan 0.000 0.430 336 H N -1.319 117.757 119.070 0.010 0.000 3.012 336 H HA 0.386 4.942 4.556 -0.000 0.000 0.367 336 H C -1.754 173.511 175.328 -0.105 0.000 1.211 336 H CA -0.684 55.300 56.048 -0.106 0.000 1.139 336 H CB 2.042 31.692 29.762 -0.185 0.000 1.838 336 H HN -0.103 nan 8.280 nan 0.000 0.550 337 V N 4.819 124.722 119.914 -0.018 0.000 2.577 337 V HA 0.257 4.377 4.120 -0.000 0.000 0.303 337 V C -1.156 174.967 176.094 0.048 0.000 1.042 337 V CA -0.643 61.712 62.300 0.090 0.000 0.872 337 V CB 1.513 33.349 31.823 0.023 0.000 0.998 337 V HN 0.574 nan 8.190 nan 0.000 0.423 338 Y N 4.771 125.338 120.300 0.444 0.000 2.335 338 Y HA 0.720 5.270 4.550 -0.000 0.000 0.339 338 Y C -0.539 175.620 175.900 0.432 0.000 0.987 338 Y CA -0.574 57.785 58.100 0.431 0.000 1.140 338 Y CB 1.361 40.051 38.460 0.384 0.000 1.173 338 Y HN 0.640 nan 8.280 nan 0.000 0.486 339 Y N 5.061 125.553 120.300 0.319 0.000 2.337 339 Y HA 0.244 4.794 4.550 -0.000 0.000 0.318 339 Y C -2.513 173.263 175.900 -0.206 0.000 1.258 339 Y CA -2.469 55.668 58.100 0.062 0.000 1.132 339 Y CB 1.989 40.475 38.460 0.043 0.000 1.307 339 Y HN 0.268 nan 8.280 nan 0.000 0.428 340 P HA -0.074 nan 4.420 nan 0.000 0.219 340 P C 1.351 178.063 177.300 -0.980 0.000 1.146 340 P CA 2.243 64.770 63.100 -0.954 0.000 0.808 340 P CB 0.286 31.598 31.700 -0.647 0.000 0.779 341 G N -0.771 107.316 108.800 -1.188 0.000 2.421 341 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.217 341 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.217 341 G C 0.590 175.193 174.900 -0.495 0.000 1.143 341 G CA 0.073 44.528 45.100 -1.076 0.000 0.784 341 G HN 0.208 nan 8.290 nan 0.000 0.541 342 L N 0.462 121.535 121.223 -0.249 0.000 2.452 342 L HA 0.111 4.451 4.340 -0.000 0.000 0.267 342 L C 1.670 178.159 176.870 -0.634 0.000 1.188 342 L CA -0.345 54.325 54.840 -0.283 0.000 0.821 342 L CB 0.774 42.788 42.059 -0.075 0.000 1.102 342 L HN 0.166 nan 8.230 nan 0.000 0.470 343 Q N 0.562 120.043 119.800 -0.532 0.000 2.378 343 Q HA -0.071 4.269 4.340 -0.000 0.000 0.205 343 Q C 1.824 177.733 176.000 -0.152 0.000 0.954 343 Q CA 1.201 56.715 55.803 -0.483 0.000 0.901 343 Q CB 0.209 28.836 28.738 -0.184 0.000 0.981 343 Q HN 0.844 nan 8.270 nan 0.000 0.483 344 S N -0.448 115.180 115.700 -0.119 0.000 2.607 344 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 344 S C 0.680 175.300 174.600 0.032 0.000 0.969 344 S CA -0.068 58.100 58.200 -0.052 0.000 0.927 344 S CB -0.235 62.892 63.200 -0.123 0.000 0.772 344 S HN 0.314 nan 8.310 nan 0.000 0.533 345 H N 2.944 122.004 119.070 -0.017 0.000 2.683 345 H HA 0.179 4.735 4.556 -0.000 0.000 0.339 345 H C -1.838 173.564 175.328 0.123 0.000 1.081 345 H CA -1.479 54.611 56.048 0.070 0.000 1.432 345 H CB 1.312 31.094 29.762 0.034 0.000 1.462 345 H HN -0.023 nan 8.280 nan 0.000 0.557 346 P HA -0.180 nan 4.420 nan 0.000 0.216 346 P C 0.296 177.703 177.300 0.178 0.000 1.157 346 P CA 1.519 64.597 63.100 -0.036 0.000 0.880 346 P CB 0.282 31.887 31.700 -0.159 0.000 0.791 347 E N -1.802 118.547 120.200 0.249 0.000 2.511 347 E HA 0.027 4.377 4.350 -0.000 0.000 0.214 347 E C 0.849 177.491 176.600 0.070 0.000 1.062 347 E CA -0.242 56.203 56.400 0.075 0.000 1.213 347 E CB -0.876 28.842 29.700 0.030 0.000 1.214 347 E HN 0.389 nan 8.360 nan 0.000 0.441 348 H N 2.592 121.765 119.070 0.170 0.000 2.456 348 H HA -0.156 4.400 4.556 -0.000 0.000 0.296 348 H C 1.944 177.289 175.328 0.029 0.000 1.079 348 H CA 2.353 58.428 56.048 0.046 0.000 1.322 348 H CB -0.012 29.795 29.762 0.075 0.000 1.388 348 H HN 0.399 nan 8.280 nan 0.000 0.538 349 H N -1.094 117.911 119.070 -0.109 0.000 2.462 349 H HA -0.012 4.544 4.556 -0.000 0.000 0.292 349 H C 2.157 177.437 175.328 -0.079 0.000 1.049 349 H CA 1.242 57.194 56.048 -0.160 0.000 1.334 349 H CB -0.461 29.267 29.762 -0.056 0.000 1.404 349 H HN 0.450 nan 8.280 nan 0.000 0.544 350 I N 1.270 121.505 120.570 -0.557 0.000 2.277 350 I HA -0.076 4.094 4.170 -0.000 0.000 0.243 350 I C 2.979 179.023 176.117 -0.122 0.000 1.094 350 I CA 0.841 61.959 61.300 -0.303 0.000 1.393 350 I CB -0.311 37.496 38.000 -0.321 0.000 1.078 350 I HN 0.268 nan 8.210 nan 0.000 0.417 351 A N 0.705 123.472 122.820 -0.088 0.000 1.908 351 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 351 A C 2.361 180.053 177.584 0.180 0.000 1.181 351 A CA 1.780 53.855 52.037 0.065 0.000 0.627 351 A CB -0.532 18.516 19.000 0.079 0.000 0.818 351 A HN 0.285 nan 8.150 nan 0.000 0.445 352 K N -0.309 120.144 120.400 0.088 0.000 2.147 352 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 352 K C 2.174 178.795 176.600 0.034 0.000 1.049 352 K CA 1.634 57.984 56.287 0.105 0.000 0.936 352 K CB -0.093 32.341 32.500 -0.109 0.000 0.722 352 K HN 0.602 nan 8.250 nan 0.000 0.446 353 K N 0.784 121.182 120.400 -0.004 0.000 2.186 353 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 353 K C 1.503 178.096 176.600 -0.011 0.000 1.052 353 K CA 1.201 57.484 56.287 -0.005 0.000 0.965 353 K CB 0.195 32.693 32.500 -0.003 0.000 0.746 353 K HN 0.211 nan 8.250 nan 0.000 0.457 354 Q N 0.064 119.855 119.800 -0.015 0.000 2.171 354 Q HA 0.279 4.619 4.340 -0.000 0.000 0.218 354 Q C -0.103 175.871 176.000 -0.043 0.000 0.822 354 Q CA -0.337 55.452 55.803 -0.024 0.000 0.987 354 Q CB 0.494 29.220 28.738 -0.020 0.000 1.144 354 Q HN 0.129 nan 8.270 nan 0.000 0.494 355 M N 0.782 120.345 119.600 -0.062 0.000 2.572 355 M HA 0.293 4.773 4.480 -0.000 0.000 0.299 355 M C 0.100 176.246 176.300 -0.256 0.000 1.205 355 M CA -0.417 54.790 55.300 -0.155 0.000 0.876 355 M CB 2.483 34.980 32.600 -0.171 0.000 1.728 355 M HN 0.175 nan 8.290 nan 0.000 0.458 356 T N -2.238 112.138 114.554 -0.296 0.000 2.990 356 T HA 0.416 4.766 4.350 -0.000 0.000 0.250 356 T C 0.503 174.935 174.700 -0.447 0.000 1.041 356 T CA 0.315 62.245 62.100 -0.283 0.000 1.010 356 T CB 0.337 69.108 68.868 -0.163 0.000 1.003 356 T HN 0.805 nan 8.240 nan 0.000 0.499 357 G N -0.202 108.232 108.800 -0.610 0.000 2.866 357 G HA2 0.566 4.526 3.960 -0.000 0.000 0.289 357 G HA3 0.566 4.526 3.960 -0.000 0.000 0.289 357 G C -1.171 173.169 174.900 -0.934 0.000 1.396 357 G CA -0.915 43.785 45.100 -0.666 0.000 0.848 357 G HN 0.101 nan 8.290 nan 0.000 0.515 358 F N 0.519 120.436 119.950 -0.056 0.000 2.815 358 F HA 0.539 5.066 4.527 -0.000 0.000 0.323 358 F C 1.136 176.845 175.800 -0.152 0.000 1.151 358 F CA -0.200 57.676 58.000 -0.208 0.000 1.191 358 F CB 0.799 39.541 39.000 -0.431 0.000 1.069 358 F HN 1.122 nan 8.300 nan 0.000 0.514 359 G N 0.487 109.332 108.800 0.075 0.000 2.829 359 G HA2 0.048 4.008 3.960 -0.000 0.000 0.628 359 G HA3 0.048 4.008 3.960 -0.000 0.000 0.628 359 G C 0.762 175.873 174.900 0.350 0.000 1.412 359 G CA -0.412 44.760 45.100 0.119 0.000 0.864 359 G HN 0.661 nan 8.290 nan 0.000 0.544 360 G N -0.535 108.541 108.800 0.460 0.000 3.159 360 G HA2 0.678 4.638 3.960 -0.000 0.000 0.232 360 G HA3 0.678 4.638 3.960 -0.000 0.000 0.232 360 G C 0.641 175.935 174.900 0.657 0.000 1.116 360 G CA 1.283 46.723 45.100 0.567 0.000 0.767 360 G HN 1.918 nan 8.290 nan 0.000 0.547 361 A N 0.347 123.533 122.820 0.610 0.000 2.301 361 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 361 A C -0.891 176.988 177.584 0.491 0.000 1.185 361 A CA -0.323 51.986 52.037 0.452 0.000 0.830 361 A CB 1.482 20.665 19.000 0.306 0.000 1.112 361 A HN 0.301 nan 8.150 nan 0.000 0.508 362 V N 2.343 122.526 119.914 0.449 0.000 2.623 362 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 362 V C -0.078 176.293 176.094 0.461 0.000 1.054 362 V CA -0.454 62.141 62.300 0.493 0.000 0.882 362 V CB 1.968 34.094 31.823 0.505 0.000 1.002 362 V HN 0.910 nan 8.190 nan 0.000 0.424 363 S N 4.928 120.892 115.700 0.442 0.000 2.537 363 S HA 0.953 5.423 4.470 -0.000 0.000 0.301 363 S C -0.829 174.146 174.600 0.625 0.000 1.092 363 S CA -0.496 57.914 58.200 0.351 0.000 1.048 363 S CB 1.432 64.719 63.200 0.145 0.000 1.053 363 S HN 0.725 nan 8.310 nan 0.000 0.501 364 F N -0.903 119.262 119.950 0.359 0.000 2.678 364 F HA 0.592 5.119 4.527 -0.000 0.000 0.308 364 F C -1.083 174.877 175.800 0.266 0.000 1.118 364 F CA -1.113 57.077 58.000 0.317 0.000 0.959 364 F CB 0.915 40.017 39.000 0.170 0.000 1.305 364 F HN 0.390 nan 8.300 nan 0.000 0.443 365 E N 2.158 122.591 120.200 0.388 0.000 2.175 365 E HA 0.549 4.899 4.350 -0.000 0.000 0.278 365 E C -0.925 175.812 176.600 0.227 0.000 0.969 365 E CA -1.144 55.402 56.400 0.244 0.000 0.796 365 E CB 2.739 32.595 29.700 0.260 0.000 1.104 365 E HN 0.476 nan 8.360 nan 0.000 0.395 366 V N 2.088 122.086 119.914 0.139 0.000 2.785 366 V HA -0.023 4.097 4.120 -0.000 0.000 0.300 366 V C 0.456 176.589 176.094 0.065 0.000 1.062 366 V CA -0.306 62.040 62.300 0.076 0.000 1.029 366 V CB 1.374 33.202 31.823 0.008 0.000 1.024 366 V HN 0.692 nan 8.190 nan 0.000 0.477 367 D N 2.380 122.803 120.400 0.038 0.000 2.688 367 D HA 0.421 5.061 4.640 -0.000 0.000 0.228 367 D C 0.309 176.635 176.300 0.045 0.000 1.116 367 D CA 0.805 54.833 54.000 0.046 0.000 1.023 367 D CB -0.263 40.561 40.800 0.040 0.000 1.100 367 D HN 0.731 nan 8.370 nan 0.000 0.487 368 G N 1.115 109.947 108.800 0.054 0.000 2.694 368 G HA2 0.355 4.315 3.960 -0.000 0.000 0.246 368 G HA3 0.355 4.315 3.960 -0.000 0.000 0.246 368 G C -1.283 173.655 174.900 0.063 0.000 1.205 368 G CA -0.469 44.665 45.100 0.057 0.000 0.891 368 G HN 0.325 nan 8.290 nan 0.000 0.515 369 D N -0.961 119.480 120.400 0.068 0.000 2.614 369 D HA 0.304 4.944 4.640 -0.000 0.000 0.264 369 D C 1.432 177.782 176.300 0.082 0.000 1.092 369 D CA -0.811 53.232 54.000 0.073 0.000 1.071 369 D CB 1.010 41.850 40.800 0.066 0.000 1.443 369 D HN 0.378 nan 8.370 nan 0.000 0.528 370 L N -0.197 121.083 121.223 0.094 0.000 2.054 370 L HA -0.211 4.129 4.340 -0.000 0.000 0.220 370 L C 1.851 178.770 176.870 0.082 0.000 1.081 370 L CA 1.715 56.619 54.840 0.106 0.000 0.780 370 L CB -0.578 41.575 42.059 0.157 0.000 0.893 370 L HN 0.478 nan 8.230 nan 0.000 0.438 371 L N -0.824 120.446 121.223 0.079 0.000 2.044 371 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 371 L C 2.550 179.460 176.870 0.067 0.000 1.075 371 L CA 1.915 56.794 54.840 0.064 0.000 0.747 371 L CB -1.229 40.867 42.059 0.062 0.000 0.903 371 L HN 0.311 nan 8.230 nan 0.000 0.435 372 T N -0.642 113.957 114.554 0.075 0.000 2.674 372 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 372 T C 1.807 176.579 174.700 0.120 0.000 1.039 372 T CA 1.986 64.138 62.100 0.087 0.000 1.150 372 T CB -0.124 68.790 68.868 0.077 0.000 0.864 372 T HN 0.338 nan 8.240 nan 0.000 0.427 373 T N 2.066 116.691 114.554 0.118 0.000 2.699 373 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 373 T C 2.263 177.072 174.700 0.182 0.000 1.036 373 T CA 1.307 63.506 62.100 0.164 0.000 1.147 373 T CB -0.543 68.395 68.868 0.118 0.000 0.862 373 T HN 0.436 nan 8.240 nan 0.000 0.446 374 A N 1.308 124.186 122.820 0.097 0.000 1.930 374 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 374 A C 2.236 179.851 177.584 0.052 0.000 1.175 374 A CA 1.557 53.620 52.037 0.043 0.000 0.627 374 A CB -0.483 18.518 19.000 0.001 0.000 0.815 374 A HN 0.410 nan 8.150 nan 0.000 0.443 375 K N -1.360 119.092 120.400 0.086 0.000 2.147 375 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 375 K C 1.731 178.409 176.600 0.130 0.000 1.049 375 K CA 1.514 57.852 56.287 0.086 0.000 0.936 375 K CB -0.289 32.267 32.500 0.093 0.000 0.722 375 K HN 0.476 nan 8.250 nan 0.000 0.446 376 F N 1.443 121.416 119.950 0.039 0.000 2.060 376 F HA -0.191 4.336 4.527 -0.000 0.000 0.295 376 F C 1.992 177.829 175.800 0.061 0.000 1.120 376 F CA 1.705 59.740 58.000 0.059 0.000 1.205 376 F CB -0.970 38.081 39.000 0.085 0.000 0.986 376 F HN -0.123 nan 8.300 nan 0.000 0.470 377 V N -0.466 119.240 119.914 -0.347 0.000 2.469 377 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 377 V C 1.797 177.729 176.094 -0.269 0.000 1.064 377 V CA 2.525 64.555 62.300 -0.451 0.000 1.066 377 V CB -1.059 30.637 31.823 -0.213 0.000 0.667 377 V HN 0.302 nan 8.190 nan 0.000 0.461 378 D N 0.861 121.174 120.400 -0.145 0.000 2.269 378 D HA 0.086 4.726 4.640 -0.000 0.000 0.208 378 D C 2.165 178.412 176.300 -0.088 0.000 0.963 378 D CA 1.521 55.465 54.000 -0.094 0.000 0.864 378 D CB -0.071 40.702 40.800 -0.045 0.000 0.936 378 D HN 0.646 nan 8.370 nan 0.000 0.505 379 A N 0.191 122.950 122.820 -0.101 0.000 1.930 379 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 379 A C 1.159 178.694 177.584 -0.082 0.000 1.176 379 A CA 0.095 52.097 52.037 -0.057 0.000 0.632 379 A CB -0.508 18.498 19.000 0.011 0.000 0.819 379 A HN 0.166 nan 8.150 nan 0.000 0.445 380 L N -0.178 120.945 121.223 -0.167 0.000 2.536 380 L HA -0.062 4.278 4.340 -0.000 0.000 0.294 380 L C 1.324 178.142 176.870 -0.087 0.000 1.257 380 L CA 0.400 55.169 54.840 -0.119 0.000 0.850 380 L CB 0.206 42.163 42.059 -0.170 0.000 1.105 380 L HN 0.302 nan 8.230 nan 0.000 0.517 381 K N 1.723 122.090 120.400 -0.055 0.000 2.474 381 K HA 0.258 4.578 4.320 -0.000 0.000 0.204 381 K C 1.506 178.040 176.600 -0.109 0.000 1.220 381 K CA 0.201 56.444 56.287 -0.073 0.000 0.966 381 K CB 0.678 33.154 32.500 -0.040 0.000 1.049 381 K HN 0.505 nan 8.250 nan 0.000 0.554 382 I N 2.421 122.949 120.570 -0.070 0.000 2.385 382 I HA -0.003 4.167 4.170 -0.000 0.000 0.244 382 I C -1.470 174.534 176.117 -0.189 0.000 1.089 382 I CA -0.165 61.082 61.300 -0.089 0.000 1.410 382 I CB -0.767 37.252 38.000 0.032 0.000 1.117 382 I HN -0.013 nan 8.210 nan 0.000 0.429 383 P HA 0.041 nan 4.420 nan 0.000 0.274 383 P C -1.343 175.790 177.300 -0.278 0.000 1.237 383 P CA 0.284 63.255 63.100 -0.217 0.000 0.793 383 P CB 0.439 31.933 31.700 -0.344 0.000 0.977 384 Y N -0.126 120.082 120.300 -0.154 0.000 2.352 384 Y HA 0.336 4.886 4.550 -0.000 0.000 0.326 384 Y C 1.032 176.833 175.900 -0.166 0.000 1.166 384 Y CA -0.408 57.614 58.100 -0.131 0.000 1.182 384 Y CB 0.815 39.213 38.460 -0.104 0.000 1.216 384 Y HN 0.119 nan 8.280 nan 0.000 0.474 385 I N 3.582 124.173 120.570 0.035 0.000 2.269 385 I HA 0.512 4.682 4.170 -0.000 0.000 0.293 385 I C 0.014 176.110 176.117 -0.035 0.000 1.106 385 I CA 0.121 61.391 61.300 -0.050 0.000 1.248 385 I CB -0.487 37.472 38.000 -0.067 0.000 1.444 385 I HN 0.657 nan 8.210 nan 0.000 0.497 386 A N 8.152 130.940 122.820 -0.052 0.000 2.540 386 A HA 0.828 5.148 4.320 -0.000 0.000 0.291 386 A C -2.892 174.662 177.584 -0.050 0.000 1.083 386 A CA -0.986 51.017 52.037 -0.057 0.000 0.650 386 A CB 1.286 20.243 19.000 -0.072 0.000 1.292 386 A HN 0.323 nan 8.150 nan 0.000 0.435 387 P HA 0.585 nan 4.420 nan 0.000 0.293 387 P C 0.329 177.609 177.300 -0.033 0.000 1.304 387 P CA 0.768 63.861 63.100 -0.011 0.000 0.767 387 P CB 0.993 32.688 31.700 -0.008 0.000 1.247 388 S N -2.081 113.608 115.700 -0.019 0.000 3.976 388 S HA 0.044 4.514 4.470 -0.000 0.000 0.652 388 S C -1.055 173.508 174.600 -0.061 0.000 1.522 388 S CA 0.441 58.523 58.200 -0.195 0.000 1.667 388 S CB -1.671 61.378 63.200 -0.253 0.000 0.332 388 S HN 0.754 nan 8.310 nan 0.000 1.594 389 F N -2.735 117.077 119.950 -0.230 0.000 2.952 389 F HA 0.621 5.148 4.527 -0.000 0.000 0.329 389 F C 0.845 176.343 175.800 -0.503 0.000 1.137 389 F CA -0.002 57.832 58.000 -0.276 0.000 0.889 389 F CB 0.581 39.469 39.000 -0.187 0.000 1.335 389 F HN 1.934 nan 8.300 nan 0.000 0.449 390 G N -0.495 108.098 108.800 -0.345 0.000 2.176 390 G HA2 0.234 4.194 3.960 -0.000 0.000 0.232 390 G HA3 0.234 4.194 3.960 -0.000 0.000 0.232 390 G C 0.297 174.962 174.900 -0.392 0.000 0.986 390 G CA 0.015 44.553 45.100 -0.936 0.000 0.643 390 G HN 1.797 nan 8.290 nan 0.000 0.522 391 G N -1.342 107.322 108.800 -0.226 0.000 2.502 391 G HA2 0.451 4.411 3.960 -0.000 0.000 0.305 391 G HA3 0.451 4.411 3.960 -0.000 0.000 0.305 391 G C 1.315 176.164 174.900 -0.085 0.000 1.190 391 G CA 0.383 45.392 45.100 -0.153 0.000 0.933 391 G HN 0.646 nan 8.290 nan 0.000 0.503 392 C N -0.406 118.809 119.300 -0.142 0.000 2.403 392 C HA -0.024 4.436 4.460 -0.000 0.000 0.277 392 C C 1.296 176.291 174.990 0.009 0.000 1.248 392 C CA 0.573 59.538 59.018 -0.088 0.000 1.762 392 C CB -0.972 26.663 27.740 -0.176 0.000 2.014 392 C HN 0.662 nan 8.230 nan 0.000 0.486 393 E N 1.152 121.366 120.200 0.023 0.000 2.338 393 E HA 0.258 4.608 4.350 -0.000 0.000 0.272 393 E C 0.094 176.749 176.600 0.091 0.000 1.029 393 E CA 0.163 56.624 56.400 0.101 0.000 0.872 393 E CB 0.546 30.366 29.700 0.199 0.000 1.015 393 E HN 0.239 nan 8.360 nan 0.000 0.417 394 S N 2.203 117.958 115.700 0.092 0.000 2.580 394 S HA 0.400 4.870 4.470 -0.000 0.000 0.274 394 S C 0.108 174.658 174.600 -0.083 0.000 1.329 394 S CA -0.341 57.882 58.200 0.039 0.000 1.036 394 S CB 0.242 63.522 63.200 0.133 0.000 0.919 394 S HN 0.316 nan 8.310 nan 0.000 0.515 395 I N 2.085 122.507 120.570 -0.247 0.000 2.769 395 I HA 0.540 4.710 4.170 -0.000 0.000 0.298 395 I C -0.910 174.872 176.117 -0.558 0.000 1.128 395 I CA -0.954 60.183 61.300 -0.272 0.000 1.031 395 I CB 2.143 40.078 38.000 -0.109 0.000 1.235 395 I HN 0.307 nan 8.210 nan 0.000 0.423 396 V N 1.273 120.914 119.914 -0.454 0.000 3.040 396 V HA 0.825 4.945 4.120 -0.000 0.000 0.312 396 V C -1.258 174.699 176.094 -0.228 0.000 1.115 396 V CA -0.541 61.483 62.300 -0.460 0.000 0.998 396 V CB 2.256 33.783 31.823 -0.495 0.000 1.042 396 V HN 0.908 nan 8.190 nan 0.000 0.433 397 D N 1.151 121.449 120.400 -0.170 0.000 2.742 397 D HA 0.183 4.823 4.640 -0.000 0.000 0.262 397 D C -1.505 174.745 176.300 -0.082 0.000 1.240 397 D CA -0.577 53.359 54.000 -0.105 0.000 0.752 397 D CB 2.152 42.912 40.800 -0.066 0.000 1.290 397 D HN 0.562 nan 8.370 nan 0.000 0.420 398 Q N 1.041 120.804 119.800 -0.061 0.000 2.506 398 Q HA 0.328 4.668 4.340 -0.000 0.000 0.242 398 Q C -1.811 174.195 176.000 0.011 0.000 1.060 398 Q CA -1.906 53.875 55.803 -0.037 0.000 0.826 398 Q CB 1.792 30.508 28.738 -0.037 0.000 1.169 398 Q HN 0.200 nan 8.270 nan 0.000 0.521 399 P HA -0.333 nan 4.420 nan 0.000 0.219 399 P C 0.839 178.287 177.300 0.247 0.000 1.151 399 P CA 1.778 64.953 63.100 0.125 0.000 0.850 399 P CB 0.302 32.025 31.700 0.038 0.000 0.784 400 A N -1.214 121.701 122.820 0.159 0.000 1.883 400 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 400 A C 2.202 180.019 177.584 0.389 0.000 1.186 400 A CA 1.778 53.966 52.037 0.251 0.000 0.624 400 A CB -1.388 17.733 19.000 0.202 0.000 0.822 400 A HN 0.178 nan 8.150 nan 0.000 0.444 401 I N -1.822 118.851 120.570 0.172 0.000 2.494 401 I HA -0.107 4.063 4.170 -0.000 0.000 0.250 401 I C 2.620 178.735 176.117 -0.003 0.000 1.112 401 I CA 0.567 61.832 61.300 -0.058 0.000 1.438 401 I CB -0.296 37.435 38.000 -0.449 0.000 1.111 401 I HN 0.202 nan 8.210 nan 0.000 0.431 402 M N 0.692 120.299 119.600 0.011 0.000 2.117 402 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 402 M C 1.708 178.030 176.300 0.037 0.000 1.065 402 M CA 1.892 57.196 55.300 0.008 0.000 1.114 402 M CB -0.643 31.961 32.600 0.006 0.000 1.361 402 M HN 0.204 nan 8.290 nan 0.000 0.408 403 S N -2.742 113.007 115.700 0.082 0.000 2.847 403 S HA 0.200 4.670 4.470 -0.000 0.000 0.254 403 S C 0.151 174.548 174.600 -0.339 0.000 1.039 403 S CA -0.488 57.644 58.200 -0.115 0.000 1.113 403 S CB 0.149 63.230 63.200 -0.199 0.000 1.092 403 S HN 0.410 nan 8.310 nan 0.000 0.620 404 Y N -0.862 119.514 120.300 0.127 0.000 2.830 404 Y HA 0.350 4.900 4.550 -0.000 0.000 0.255 404 Y C 0.890 176.910 175.900 0.200 0.000 1.130 404 Y CA -1.272 56.905 58.100 0.129 0.000 1.217 404 Y CB -0.019 38.503 38.460 0.104 0.000 1.296 404 Y HN 0.393 nan 8.280 nan 0.000 0.571 405 W N 2.638 123.995 121.300 0.095 0.000 2.425 405 W HA -0.164 4.496 4.660 -0.000 0.000 0.277 405 W C 1.327 177.874 176.519 0.047 0.000 1.231 405 W CA 1.892 59.276 57.345 0.064 0.000 1.248 405 W CB 0.286 29.767 29.460 0.035 0.000 1.117 405 W HN 0.363 nan 8.180 nan 0.000 0.568 406 D N 0.502 120.958 120.400 0.093 0.000 2.310 406 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 406 D C 0.852 177.122 176.300 -0.050 0.000 0.965 406 D CA 0.732 54.729 54.000 -0.006 0.000 0.879 406 D CB -0.509 40.301 40.800 0.018 0.000 0.921 406 D HN 0.155 nan 8.370 nan 0.000 0.510 407 L N 1.003 122.215 121.223 -0.019 0.000 2.387 407 L HA 0.236 4.576 4.340 -0.000 0.000 0.266 407 L C 0.823 177.633 176.870 -0.100 0.000 1.059 407 L CA -1.011 53.818 54.840 -0.017 0.000 0.801 407 L CB 1.567 43.674 42.059 0.081 0.000 1.223 407 L HN -0.054 nan 8.230 nan 0.000 0.456 408 S N -0.589 115.063 115.700 -0.080 0.000 2.584 408 S HA 0.079 4.549 4.470 -0.000 0.000 0.273 408 S C 0.618 175.168 174.600 -0.083 0.000 1.311 408 S CA -0.569 57.565 58.200 -0.109 0.000 1.034 408 S CB 1.543 64.696 63.200 -0.078 0.000 0.939 408 S HN 0.715 nan 8.310 nan 0.000 0.513 409 Q N 2.563 122.303 119.800 -0.100 0.000 2.156 409 Q HA -0.245 4.095 4.340 -0.000 0.000 0.211 409 Q C 1.814 177.796 176.000 -0.031 0.000 0.995 409 Q CA 2.685 58.456 55.803 -0.054 0.000 0.877 409 Q CB -0.680 28.031 28.738 -0.044 0.000 0.920 409 Q HN 0.913 nan 8.270 nan 0.000 0.416 410 S N 0.332 116.009 115.700 -0.037 0.000 2.368 410 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 410 S C 1.435 176.013 174.600 -0.037 0.000 1.029 410 S CA 1.143 59.323 58.200 -0.034 0.000 0.988 410 S CB -0.356 62.823 63.200 -0.036 0.000 0.838 410 S HN 0.429 nan 8.310 nan 0.000 0.462 411 D N 1.185 121.567 120.400 -0.031 0.000 2.219 411 D HA 0.033 4.673 4.640 -0.000 0.000 0.205 411 D C 2.186 178.491 176.300 0.009 0.000 0.970 411 D CA 0.643 54.632 54.000 -0.019 0.000 0.851 411 D CB -0.136 40.663 40.800 -0.001 0.000 0.943 411 D HN 0.347 nan 8.370 nan 0.000 0.488 412 R N 0.422 120.931 120.500 0.014 0.000 2.057 412 R HA 0.036 4.375 4.340 -0.000 0.000 0.229 412 R C 2.222 178.516 176.300 -0.010 0.000 1.136 412 R CA 1.116 57.227 56.100 0.018 0.000 0.952 412 R CB -0.335 29.979 30.300 0.023 0.000 0.848 412 R HN 0.053 nan 8.270 nan 0.000 0.430 413 A N 1.427 124.240 122.820 -0.012 0.000 2.076 413 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 413 A C 1.944 179.508 177.584 -0.033 0.000 1.160 413 A CA 1.238 53.267 52.037 -0.013 0.000 0.653 413 A CB -0.367 18.625 19.000 -0.013 0.000 0.801 413 A HN 0.213 nan 8.150 nan 0.000 0.455 414 K N -2.257 118.102 120.400 -0.069 0.000 2.442 414 K HA -0.135 4.185 4.320 -0.000 0.000 0.199 414 K C -0.399 176.040 176.600 -0.268 0.000 1.044 414 K CA 0.926 57.103 56.287 -0.183 0.000 0.941 414 K CB -0.114 32.252 32.500 -0.223 0.000 0.759 414 K HN 0.521 nan 8.250 nan 0.000 0.472 415 Y N -0.665 119.621 120.300 -0.023 0.000 2.614 415 Y HA 0.219 4.769 4.550 -0.000 0.000 0.296 415 Y C 0.747 176.641 175.900 -0.010 0.000 0.942 415 Y CA -0.388 57.703 58.100 -0.015 0.000 1.111 415 Y CB 0.906 39.369 38.460 0.006 0.000 1.182 415 Y HN 0.182 nan 8.280 nan 0.000 0.624 416 G N 0.267 109.151 108.800 0.139 0.000 2.377 416 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.250 416 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.250 416 G C 0.274 175.296 174.900 0.203 0.000 1.039 416 G CA 0.311 45.477 45.100 0.110 0.000 0.625 416 G HN 0.202 nan 8.290 nan 0.000 0.526 417 I N 2.612 123.212 120.570 0.049 0.000 2.576 417 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 417 I C 0.812 176.928 176.117 -0.001 0.000 1.126 417 I CA 0.481 61.736 61.300 -0.076 0.000 1.362 417 I CB -0.193 37.545 38.000 -0.435 0.000 1.419 417 I HN 0.125 nan 8.210 nan 0.000 0.533 418 M N 4.942 124.575 119.600 0.056 0.000 2.537 418 M HA 0.265 4.745 4.480 -0.000 0.000 0.324 418 M C 0.761 177.106 176.300 0.076 0.000 1.187 418 M CA -0.592 54.749 55.300 0.070 0.000 0.993 418 M CB 1.220 33.876 32.600 0.093 0.000 1.666 418 M HN 0.295 nan 8.290 nan 0.000 0.461 419 D N 0.573 121.028 120.400 0.091 0.000 2.392 419 D HA -0.033 4.607 4.640 -0.000 0.000 0.228 419 D C 1.214 177.567 176.300 0.088 0.000 1.003 419 D CA 0.889 54.956 54.000 0.111 0.000 0.917 419 D CB -0.094 40.782 40.800 0.128 0.000 0.890 419 D HN 0.601 nan 8.370 nan 0.000 0.532 420 N N -0.483 118.267 118.700 0.083 0.000 2.336 420 N HA -0.009 4.731 4.740 -0.000 0.000 0.177 420 N C 0.308 175.855 175.510 0.061 0.000 1.018 420 N CA -0.371 52.728 53.050 0.083 0.000 0.878 420 N CB 0.356 38.904 38.487 0.102 0.000 0.997 420 N HN 0.017 nan 8.380 nan 0.000 0.433 421 L N 2.277 123.536 121.223 0.060 0.000 2.615 421 L HA 0.001 4.341 4.340 -0.000 0.000 0.284 421 L C -0.774 176.042 176.870 -0.091 0.000 1.237 421 L CA 0.788 55.633 54.840 0.007 0.000 0.905 421 L CB 0.414 42.462 42.059 -0.018 0.000 1.149 421 L HN -0.198 nan 8.230 nan 0.000 0.499 422 V N 6.573 126.344 119.914 -0.238 0.000 2.525 422 V HA 0.465 4.585 4.120 -0.000 0.000 0.299 422 V C -0.061 175.809 176.094 -0.373 0.000 1.034 422 V CA -0.805 61.290 62.300 -0.342 0.000 0.863 422 V CB 1.706 33.212 31.823 -0.527 0.000 0.999 422 V HN 0.707 nan 8.190 nan 0.000 0.423 423 R N 3.865 124.257 120.500 -0.181 0.000 2.207 423 R HA 0.428 4.768 4.340 -0.000 0.000 0.334 423 R C -1.755 174.526 176.300 -0.032 0.000 1.013 423 R CA -0.414 55.637 56.100 -0.082 0.000 0.858 423 R CB 0.979 31.238 30.300 -0.069 0.000 1.094 423 R HN 0.543 nan 8.270 nan 0.000 0.457 424 F N 2.369 122.281 119.950 -0.062 0.000 2.426 424 F HA 0.214 4.741 4.527 -0.000 0.000 0.348 424 F C 0.017 175.677 175.800 -0.234 0.000 1.124 424 F CA -0.324 57.575 58.000 -0.168 0.000 1.008 424 F CB 1.739 40.627 39.000 -0.187 0.000 1.139 424 F HN 0.332 nan 8.300 nan 0.000 0.452 425 S N 7.047 122.665 115.700 -0.136 0.000 2.466 425 S HA 0.417 4.887 4.470 -0.000 0.000 0.313 425 S C -0.630 174.029 174.600 0.098 0.000 1.078 425 S CA -0.495 57.743 58.200 0.063 0.000 1.115 425 S CB -0.584 62.670 63.200 0.089 0.000 1.006 425 S HN 0.383 nan 8.310 nan 0.000 0.487 426 F N 3.881 124.107 119.950 0.459 0.000 2.541 426 F HA 0.344 4.871 4.527 -0.000 0.000 0.378 426 F C 1.645 177.594 175.800 0.249 0.000 1.068 426 F CA 0.507 58.743 58.000 0.394 0.000 1.199 426 F CB 0.252 39.390 39.000 0.230 0.000 1.091 426 F HN 0.702 nan 8.300 nan 0.000 0.555 427 G N 1.851 110.865 108.800 0.358 0.000 2.711 427 G HA2 0.151 4.111 3.960 -0.000 0.000 0.186 427 G HA3 0.151 4.111 3.960 -0.000 0.000 0.186 427 G C 0.441 175.462 174.900 0.202 0.000 1.635 427 G CA -0.171 45.058 45.100 0.215 0.000 1.065 427 G HN 0.479 nan 8.290 nan 0.000 0.545 428 V N 0.139 120.132 119.914 0.132 0.000 3.330 428 V HA 0.226 4.346 4.120 -0.000 0.000 0.309 428 V C 0.297 176.445 176.094 0.091 0.000 1.481 428 V CA 0.103 62.461 62.300 0.097 0.000 1.068 428 V CB -0.021 31.830 31.823 0.046 0.000 0.935 428 V HN 0.568 nan 8.190 nan 0.000 0.453 429 E N 0.691 120.960 120.200 0.115 0.000 2.428 429 E HA 0.104 4.454 4.350 -0.000 0.000 0.257 429 E C -0.115 176.555 176.600 0.117 0.000 1.197 429 E CA 0.040 56.504 56.400 0.107 0.000 0.974 429 E CB 0.337 30.109 29.700 0.120 0.000 0.976 429 E HN 0.264 nan 8.360 nan 0.000 0.463 430 D N 0.306 120.770 120.400 0.106 0.000 2.455 430 D HA -0.062 4.578 4.640 -0.000 0.000 0.241 430 D C 0.303 176.718 176.300 0.192 0.000 1.138 430 D CA 0.051 54.124 54.000 0.121 0.000 0.877 430 D CB 0.329 41.179 40.800 0.083 0.000 1.187 430 D HN 0.276 nan 8.370 nan 0.000 0.451 431 F N 3.365 123.313 119.950 -0.004 0.000 2.027 431 F HA -0.281 4.246 4.527 -0.000 0.000 0.297 431 F C 1.695 177.481 175.800 -0.024 0.000 1.129 431 F CA 1.743 59.722 58.000 -0.035 0.000 1.195 431 F CB -0.647 38.316 39.000 -0.061 0.000 0.960 431 F HN 0.440 nan 8.300 nan 0.000 0.485 432 D N 0.485 120.879 120.400 -0.009 0.000 2.157 432 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 432 D C 1.988 178.289 176.300 0.001 0.000 1.004 432 D CA 1.827 55.733 54.000 -0.156 0.000 0.854 432 D CB -0.651 40.062 40.800 -0.144 0.000 0.936 432 D HN 0.369 nan 8.370 nan 0.000 0.446 433 D N -0.041 120.396 120.400 0.062 0.000 2.117 433 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 433 D C 2.408 178.779 176.300 0.117 0.000 0.987 433 D CA 0.400 54.445 54.000 0.074 0.000 0.829 433 D CB -0.220 40.625 40.800 0.075 0.000 0.961 433 D HN 0.238 nan 8.370 nan 0.000 0.460 434 L N 0.569 121.903 121.223 0.185 0.000 2.023 434 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 434 L C 2.521 179.514 176.870 0.206 0.000 1.073 434 L CA 1.030 56.008 54.840 0.230 0.000 0.745 434 L CB -0.338 41.898 42.059 0.295 0.000 0.900 434 L HN -0.036 nan 8.230 nan 0.000 0.435 435 K N 0.597 121.145 120.400 0.248 0.000 2.044 435 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 435 K C 2.063 178.719 176.600 0.094 0.000 1.049 435 K CA 1.732 58.134 56.287 0.192 0.000 0.927 435 K CB -0.199 32.396 32.500 0.158 0.000 0.713 435 K HN 0.265 nan 8.250 nan 0.000 0.443 436 A N 1.089 123.943 122.820 0.056 0.000 1.933 436 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 436 A C 1.889 179.516 177.584 0.071 0.000 1.175 436 A CA 2.105 54.167 52.037 0.041 0.000 0.628 436 A CB -0.800 18.211 19.000 0.018 0.000 0.814 436 A HN 0.623 nan 8.150 nan 0.000 0.444 437 D N -0.108 120.347 120.400 0.091 0.000 2.097 437 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 437 D C 1.734 178.115 176.300 0.136 0.000 0.984 437 D CA 1.404 55.465 54.000 0.101 0.000 0.826 437 D CB -0.236 40.631 40.800 0.112 0.000 0.973 437 D HN 0.468 nan 8.370 nan 0.000 0.460 438 I N 0.059 120.726 120.570 0.161 0.000 2.286 438 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 438 I C 2.367 178.606 176.117 0.203 0.000 1.115 438 I CA 0.559 61.992 61.300 0.222 0.000 1.392 438 I CB -0.151 37.928 38.000 0.132 0.000 1.065 438 I HN 0.121 nan 8.210 nan 0.000 0.418 439 L N 0.254 121.553 121.223 0.127 0.000 2.027 439 L HA -0.218 4.122 4.340 -0.000 0.000 0.206 439 L C 2.760 179.711 176.870 0.136 0.000 1.074 439 L CA 1.301 56.213 54.840 0.120 0.000 0.745 439 L CB -0.742 41.376 42.059 0.098 0.000 0.898 439 L HN 0.394 nan 8.230 nan 0.000 0.433 440 Q N 0.824 120.696 119.800 0.119 0.000 2.124 440 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 440 Q C 2.078 178.159 176.000 0.135 0.000 0.977 440 Q CA 2.025 57.891 55.803 0.105 0.000 0.850 440 Q CB -0.055 28.729 28.738 0.076 0.000 0.901 440 Q HN 0.476 nan 8.270 nan 0.000 0.429 441 A N 0.838 123.770 122.820 0.185 0.000 2.015 441 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 441 A C 2.146 179.954 177.584 0.373 0.000 1.163 441 A CA 0.745 52.928 52.037 0.244 0.000 0.646 441 A CB -0.398 18.714 19.000 0.188 0.000 0.806 441 A HN 0.422 nan 8.150 nan 0.000 0.448 442 L N -0.853 120.546 121.223 0.294 0.000 2.418 442 L HA -0.041 4.299 4.340 -0.000 0.000 0.218 442 L C 1.285 178.227 176.870 0.120 0.000 1.125 442 L CA 0.537 55.438 54.840 0.103 0.000 0.835 442 L CB -0.205 41.747 42.059 -0.178 0.000 0.953 442 L HN 0.212 nan 8.230 nan 0.000 0.454 443 D N -0.737 119.745 120.400 0.138 0.000 2.323 443 D HA -0.047 4.593 4.640 -0.000 0.000 0.209 443 D C 1.934 178.291 176.300 0.095 0.000 0.973 443 D CA 0.648 54.714 54.000 0.110 0.000 0.874 443 D CB 0.324 41.179 40.800 0.093 0.000 0.930 443 D HN 0.140 nan 8.370 nan 0.000 0.521 444 S N -0.286 115.481 115.700 0.112 0.000 2.593 444 S HA 0.169 4.639 4.470 -0.000 0.000 0.217 444 S C 1.117 175.776 174.600 0.099 0.000 0.966 444 S CA -0.088 58.170 58.200 0.097 0.000 0.914 444 S CB 0.975 64.235 63.200 0.101 0.000 0.776 444 S HN 0.169 nan 8.310 nan 0.000 0.523 445 I N 0.000 120.634 120.570 0.106 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.354 61.300 0.090 0.000 1.566 445 I CB 0.000 38.048 38.000 0.081 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494