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 1uyw_1_M DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGPEL VKPGTSVKIS cKTSGYTFTE YTIHWVKEAG GKSLAWIGGI DATA SEQUENCE PNSGGTNYSP NFKGKATLTV DKSSSTAYMD LSSEDSAVYF cARIYHYDFD DATA SEQUENCE VWGAGTAVTV SSAKTTAPSV YPLAPVCGDT TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVTSSTWPSQ SITcNVAHPA DATA SEQUENCE SSTKVDKKIE PR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.121 176.094 0.044 0.000 1.182 2 V CA 0.000 62.335 62.300 0.059 0.000 1.235 2 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 3 Q N 4.607 124.451 119.800 0.073 0.000 2.372 3 Q HA 0.753 5.092 4.340 -0.000 0.000 0.273 3 Q C -1.427 174.607 176.000 0.056 0.000 1.078 3 Q CA -0.817 55.014 55.803 0.047 0.000 0.806 3 Q CB 3.456 32.210 28.738 0.026 0.000 1.332 3 Q HN 0.655 nan 8.270 nan 0.000 0.435 4 L N 2.322 123.567 121.223 0.035 0.000 2.318 4 L HA 0.399 4.739 4.340 -0.000 0.000 0.277 4 L C -0.445 176.428 176.870 0.006 0.000 1.008 4 L CA -0.428 54.419 54.840 0.012 0.000 0.846 4 L CB 1.507 43.556 42.059 -0.017 0.000 1.220 4 L HN 0.523 nan 8.230 nan 0.000 0.423 5 Q N 4.069 123.863 119.800 -0.011 0.000 2.368 5 Q HA 0.316 4.656 4.340 -0.000 0.000 0.256 5 Q C -0.891 175.107 176.000 -0.003 0.000 0.980 5 Q CA -0.490 55.311 55.803 -0.004 0.000 0.887 5 Q CB 1.243 29.972 28.738 -0.015 0.000 1.221 5 Q HN 0.569 nan 8.270 nan 0.000 0.458 6 Q N 1.409 121.224 119.800 0.025 0.000 2.227 6 Q HA 0.317 4.657 4.340 -0.000 0.000 0.245 6 Q C -0.099 175.929 176.000 0.046 0.000 0.926 6 Q CA -0.518 55.316 55.803 0.052 0.000 0.895 6 Q CB 1.688 30.476 28.738 0.084 0.000 1.230 6 Q HN 0.794 nan 8.270 nan 0.000 0.450 7 S N 0.076 115.814 115.700 0.063 0.000 2.608 7 S HA 0.413 4.883 4.470 -0.000 0.000 0.261 7 S C 0.494 175.114 174.600 0.032 0.000 1.314 7 S CA -0.591 57.635 58.200 0.043 0.000 0.992 7 S CB 0.610 63.843 63.200 0.055 0.000 0.935 7 S HN 0.701 nan 8.310 nan 0.000 0.564 8 G N 0.379 109.186 108.800 0.013 0.000 2.616 8 G HA2 0.521 4.481 3.960 -0.000 0.000 0.268 8 G HA3 0.521 4.481 3.960 -0.000 0.000 0.268 8 G C -2.576 172.319 174.900 -0.009 0.000 1.213 8 G CA -1.623 43.474 45.100 -0.005 0.000 0.926 8 G HN 0.641 nan 8.290 nan 0.000 0.523 9 P HA 0.186 nan 4.420 nan 0.000 0.269 9 P C -0.767 176.511 177.300 -0.036 0.000 1.215 9 P CA 0.140 63.221 63.100 -0.032 0.000 0.780 9 P CB 1.113 32.779 31.700 -0.057 0.000 0.898 10 E N 1.158 121.344 120.200 -0.025 0.000 2.248 10 E HA 0.395 4.744 4.350 -0.000 0.000 0.267 10 E C -0.991 175.599 176.600 -0.017 0.000 0.877 10 E CA -0.920 55.468 56.400 -0.020 0.000 0.759 10 E CB 2.356 32.050 29.700 -0.010 0.000 1.182 10 E HN 0.275 nan 8.360 nan 0.000 0.418 11 L N 3.654 124.870 121.223 -0.012 0.000 2.305 11 L HA 0.474 4.814 4.340 -0.000 0.000 0.284 11 L C -0.997 175.897 176.870 0.039 0.000 1.013 11 L CA -0.767 54.084 54.840 0.018 0.000 0.819 11 L CB 1.360 43.435 42.059 0.028 0.000 1.227 11 L HN 0.343 nan 8.230 nan 0.000 0.417 12 V N 1.616 121.562 119.914 0.053 0.000 3.049 12 V HA 0.634 4.754 4.120 -0.000 0.000 0.309 12 V C -0.478 175.651 176.094 0.059 0.000 1.148 12 V CA -1.105 61.221 62.300 0.043 0.000 0.990 12 V CB 1.749 33.583 31.823 0.018 0.000 1.039 12 V HN 0.684 nan 8.190 nan 0.000 0.430 13 K N 2.163 122.590 120.400 0.045 0.000 2.144 13 K HA 0.483 4.803 4.320 -0.000 0.000 0.270 13 K C -2.647 173.974 176.600 0.034 0.000 1.005 13 K CA -1.654 54.660 56.287 0.046 0.000 0.932 13 K CB 1.092 33.613 32.500 0.034 0.000 1.021 13 K HN 0.489 nan 8.250 nan 0.000 0.462 14 P HA -0.130 nan 4.420 nan 0.000 0.263 14 P C 0.626 177.935 177.300 0.014 0.000 1.175 14 P CA 1.119 64.235 63.100 0.026 0.000 0.761 14 P CB 0.395 32.110 31.700 0.025 0.000 0.794 15 G N 1.340 110.145 108.800 0.009 0.000 2.253 15 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.251 15 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.251 15 G C 0.510 175.406 174.900 -0.006 0.000 0.998 15 G CA 0.502 45.602 45.100 -0.000 0.000 0.621 15 G HN 0.811 nan 8.290 nan 0.000 0.524 16 T N -1.176 113.376 114.554 -0.004 0.000 2.771 16 T HA 0.703 5.053 4.350 -0.000 0.000 0.290 16 T C 0.389 175.076 174.700 -0.022 0.000 1.005 16 T CA 0.551 62.644 62.100 -0.012 0.000 0.944 16 T CB 1.795 70.659 68.868 -0.007 0.000 1.147 16 T HN 0.615 nan 8.240 nan 0.000 0.534 17 S N -0.734 114.946 115.700 -0.032 0.000 2.607 17 S HA 0.745 5.215 4.470 -0.000 0.000 0.303 17 S C -1.101 173.465 174.600 -0.057 0.000 1.086 17 S CA -0.782 57.388 58.200 -0.050 0.000 0.995 17 S CB 1.767 64.933 63.200 -0.058 0.000 1.084 17 S HN 0.807 nan 8.310 nan 0.000 0.507 18 V N 1.763 121.628 119.914 -0.082 0.000 2.841 18 V HA 0.664 4.783 4.120 -0.000 0.000 0.310 18 V C -1.403 174.617 176.094 -0.123 0.000 1.090 18 V CA -0.748 61.499 62.300 -0.088 0.000 0.930 18 V CB 2.062 33.836 31.823 -0.083 0.000 1.014 18 V HN 0.845 nan 8.190 nan 0.000 0.425 19 K N 6.720 127.063 120.400 -0.094 0.000 2.483 19 K HA 0.637 4.957 4.320 -0.000 0.000 0.256 19 K C -0.704 175.876 176.600 -0.032 0.000 0.961 19 K CA -0.593 55.642 56.287 -0.087 0.000 0.873 19 K CB 1.234 33.693 32.500 -0.068 0.000 1.107 19 K HN 0.764 nan 8.250 nan 0.000 0.432 20 I N 0.674 121.188 120.570 -0.092 0.000 2.607 20 I HA 0.604 4.774 4.170 -0.000 0.000 0.305 20 I C -0.398 175.770 176.117 0.085 0.000 0.995 20 I CA -0.599 60.690 61.300 -0.018 0.000 1.148 20 I CB 2.041 39.996 38.000 -0.075 0.000 1.323 20 I HN 0.593 nan 8.210 nan 0.000 0.461 21 S N 4.129 119.923 115.700 0.156 0.000 2.638 21 S HA 0.678 5.148 4.470 -0.000 0.000 0.302 21 S C -0.826 173.864 174.600 0.151 0.000 1.096 21 S CA -0.722 57.509 58.200 0.053 0.000 0.953 21 S CB 1.696 64.832 63.200 -0.108 0.000 1.107 21 S HN 0.959 nan 8.310 nan 0.000 0.503 22 c N 2.406 121.013 118.600 0.011 0.000 2.789 22 c HA 0.682 5.252 4.570 -0.000 0.000 0.324 22 c C -0.739 173.271 174.090 -0.133 0.000 1.042 22 c CA -0.554 55.750 56.329 -0.041 0.000 1.396 22 c CB -0.259 42.165 42.510 -0.144 0.000 1.870 22 c HN 1.024 nan 8.230 nan 0.000 0.470 23 K N 3.974 124.296 120.400 -0.129 0.000 2.285 23 K HA 0.517 4.836 4.320 -0.000 0.000 0.286 23 K C 0.495 177.015 176.600 -0.132 0.000 1.072 23 K CA 0.252 56.436 56.287 -0.171 0.000 0.913 23 K CB 0.718 33.140 32.500 -0.130 0.000 1.067 23 K HN 0.805 nan 8.250 nan 0.000 0.479 24 T N 1.044 115.486 114.554 -0.187 0.000 2.928 24 T HA 0.732 5.082 4.350 -0.000 0.000 0.284 24 T C -0.293 174.304 174.700 -0.172 0.000 1.008 24 T CA -0.633 61.407 62.100 -0.100 0.000 1.057 24 T CB 1.070 69.936 68.868 -0.004 0.000 1.018 24 T HN 0.606 nan 8.240 nan 0.000 0.493 25 S N -0.398 115.252 115.700 -0.083 0.000 2.588 25 S HA 0.710 5.179 4.470 -0.000 0.000 0.269 25 S C 0.659 175.270 174.600 0.019 0.000 1.157 25 S CA -0.363 57.783 58.200 -0.091 0.000 0.824 25 S CB 1.017 64.184 63.200 -0.055 0.000 1.126 25 S HN 2.278 nan 8.310 nan 0.000 0.464 26 G N -0.014 108.792 108.800 0.009 0.000 2.176 26 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.253 26 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.253 26 G C -0.279 174.737 174.900 0.193 0.000 0.979 26 G CA 1.067 46.222 45.100 0.091 0.000 0.641 26 G HN 2.161 nan 8.290 nan 0.000 0.530 27 Y N -2.583 117.716 120.300 -0.002 0.000 2.725 27 Y HA 0.701 5.250 4.550 -0.000 0.000 0.333 27 Y C -0.132 175.822 175.900 0.089 0.000 1.242 27 Y CA -0.897 57.218 58.100 0.024 0.000 1.059 27 Y CB 0.246 38.666 38.460 -0.068 0.000 1.306 27 Y HN 0.161 nan 8.280 nan 0.000 0.454 28 T N 3.511 118.186 114.554 0.201 0.000 2.738 28 T HA 0.091 4.441 4.350 -0.000 0.000 0.294 28 T C 0.536 175.332 174.700 0.161 0.000 0.914 28 T CA -0.122 62.053 62.100 0.124 0.000 1.052 28 T CB -0.136 68.840 68.868 0.179 0.000 0.897 28 T HN 0.613 nan 8.240 nan 0.000 0.522 29 F N 4.106 123.910 119.950 -0.243 0.000 2.115 29 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 29 F C 2.497 178.360 175.800 0.105 0.000 1.092 29 F CA 2.173 60.066 58.000 -0.177 0.000 1.245 29 F CB -0.801 38.090 39.000 -0.182 0.000 0.995 29 F HN 0.609 nan 8.300 nan 0.000 0.481 30 T N -2.734 111.827 114.554 0.012 0.000 3.113 30 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 30 T C 1.419 176.099 174.700 -0.033 0.000 1.143 30 T CA 1.097 63.145 62.100 -0.087 0.000 1.090 30 T CB -0.461 68.404 68.868 -0.005 0.000 0.922 30 T HN 0.473 nan 8.240 nan 0.000 0.521 31 E N -0.312 119.941 120.200 0.089 0.000 2.447 31 E HA 0.150 4.500 4.350 -0.000 0.000 0.195 31 E C -0.769 175.697 176.600 -0.225 0.000 1.028 31 E CA 0.193 56.581 56.400 -0.019 0.000 0.876 31 E CB 0.246 29.990 29.700 0.075 0.000 0.885 31 E HN 0.599 nan 8.360 nan 0.000 0.500 32 Y N 0.128 120.420 120.300 -0.013 0.000 2.477 32 Y HA 0.162 4.712 4.550 -0.000 0.000 0.347 32 Y C 0.341 176.184 175.900 -0.095 0.000 0.981 32 Y CA -1.334 56.713 58.100 -0.089 0.000 1.033 32 Y CB 1.693 40.065 38.460 -0.147 0.000 1.245 32 Y HN -0.208 nan 8.280 nan 0.000 0.455 33 T N 1.286 115.884 114.554 0.072 0.000 2.910 33 T HA 0.597 4.947 4.350 -0.000 0.000 0.293 33 T C -0.383 174.401 174.700 0.140 0.000 1.015 33 T CA -0.520 61.617 62.100 0.062 0.000 1.094 33 T CB 0.547 69.486 68.868 0.118 0.000 0.968 33 T HN 0.367 nan 8.240 nan 0.000 0.521 34 I N 2.922 123.506 120.570 0.022 0.000 2.433 34 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 34 I C 0.403 176.466 176.117 -0.089 0.000 1.001 34 I CA -0.658 60.658 61.300 0.026 0.000 1.119 34 I CB 1.518 39.523 38.000 0.009 0.000 1.289 34 I HN 0.780 nan 8.210 nan 0.000 0.438 35 H N 3.806 122.821 119.070 -0.091 0.000 2.771 35 H HA 0.425 4.981 4.556 -0.000 0.000 0.367 35 H C -1.444 173.677 175.328 -0.345 0.000 1.172 35 H CA -0.479 55.580 56.048 0.019 0.000 1.186 35 H CB 2.506 32.509 29.762 0.400 0.000 1.790 35 H HN 0.462 nan 8.280 nan 0.000 0.556 36 W N 0.458 121.738 121.300 -0.033 0.000 2.844 36 W HA 0.512 5.172 4.660 -0.000 0.000 0.340 36 W C -1.015 175.425 176.519 -0.132 0.000 1.093 36 W CA -0.541 56.755 57.345 -0.083 0.000 1.212 36 W CB 1.685 31.076 29.460 -0.116 0.000 1.422 36 W HN 0.133 nan 8.180 nan 0.000 0.515 37 V N 2.492 122.541 119.914 0.225 0.000 2.686 37 V HA 0.369 4.489 4.120 -0.000 0.000 0.306 37 V C -0.399 175.836 176.094 0.236 0.000 1.065 37 V CA -1.553 60.861 62.300 0.190 0.000 0.894 37 V CB 1.682 33.642 31.823 0.228 0.000 1.004 37 V HN 0.459 nan 8.190 nan 0.000 0.424 38 K N 3.178 123.632 120.400 0.091 0.000 2.143 38 K HA 0.596 4.916 4.320 -0.000 0.000 0.272 38 K C -0.537 176.071 176.600 0.014 0.000 1.001 38 K CA -0.414 55.821 56.287 -0.088 0.000 0.915 38 K CB 1.269 33.744 32.500 -0.042 0.000 1.047 38 K HN 0.827 nan 8.250 nan 0.000 0.458 39 E N 2.963 123.100 120.200 -0.105 0.000 2.502 39 E HA 0.286 4.635 4.350 -0.000 0.000 0.261 39 E C -1.465 175.090 176.600 -0.074 0.000 0.974 39 E CA -0.582 55.826 56.400 0.014 0.000 0.795 39 E CB 1.338 31.154 29.700 0.193 0.000 1.385 39 E HN 0.759 nan 8.360 nan 0.000 0.400 40 A N 2.451 125.247 122.820 -0.041 0.000 2.366 40 A HA 0.579 4.899 4.320 -0.000 0.000 0.249 40 A C 0.731 178.320 177.584 0.008 0.000 1.084 40 A CA 0.270 52.291 52.037 -0.027 0.000 0.794 40 A CB 0.504 19.511 19.000 0.013 0.000 1.034 40 A HN 0.638 nan 8.150 nan 0.000 0.491 41 G N -0.629 108.181 108.800 0.017 0.000 2.254 41 G HA2 0.495 4.455 3.960 -0.000 0.000 0.253 41 G HA3 0.495 4.455 3.960 -0.000 0.000 0.253 41 G C 1.190 176.113 174.900 0.039 0.000 1.246 41 G CA 0.598 45.717 45.100 0.031 0.000 0.946 41 G HN 2.322 nan 8.290 nan 0.000 0.474 42 G N 1.347 110.170 108.800 0.039 0.000 2.148 42 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 42 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 42 G C 0.548 175.472 174.900 0.039 0.000 0.981 42 G CA 0.748 45.871 45.100 0.038 0.000 0.670 42 G HN 0.737 nan 8.290 nan 0.000 0.528 43 K N 0.400 120.826 120.400 0.043 0.000 2.258 43 K HA 0.697 5.017 4.320 -0.000 0.000 0.236 43 K C 1.008 177.641 176.600 0.055 0.000 1.008 43 K CA 0.084 56.401 56.287 0.050 0.000 0.869 43 K CB 1.512 34.046 32.500 0.057 0.000 1.171 43 K HN 0.406 nan 8.250 nan 0.000 0.447 44 S N 0.132 115.869 115.700 0.063 0.000 2.640 44 S HA 0.393 4.863 4.470 -0.000 0.000 0.262 44 S C 0.576 175.233 174.600 0.096 0.000 1.232 44 S CA -0.777 57.463 58.200 0.067 0.000 0.988 44 S CB 0.145 63.386 63.200 0.068 0.000 1.034 44 S HN 0.385 nan 8.310 nan 0.000 0.569 45 L N 0.816 122.103 121.223 0.107 0.000 2.371 45 L HA 0.617 4.957 4.340 -0.000 0.000 0.272 45 L C 0.180 177.167 176.870 0.195 0.000 1.124 45 L CA -0.570 54.363 54.840 0.154 0.000 0.816 45 L CB 0.781 42.930 42.059 0.150 0.000 1.129 45 L HN 0.852 nan 8.230 nan 0.000 0.448 46 A N 2.649 125.605 122.820 0.226 0.000 2.335 46 A HA 0.366 4.685 4.320 -0.000 0.000 0.304 46 A C -1.362 176.394 177.584 0.286 0.000 1.118 46 A CA -0.456 51.756 52.037 0.291 0.000 0.757 46 A CB 0.619 19.826 19.000 0.345 0.000 1.188 46 A HN 0.729 nan 8.150 nan 0.000 0.460 47 W N 4.095 125.487 121.300 0.153 0.000 2.253 47 W HA 0.405 5.065 4.660 -0.000 0.000 0.322 47 W C 0.145 176.695 176.519 0.052 0.000 1.342 47 W CA -0.072 57.342 57.345 0.114 0.000 1.218 47 W CB 0.445 30.018 29.460 0.189 0.000 1.205 47 W HN 0.634 nan 8.180 nan 0.000 0.551 48 I N 4.230 124.373 120.570 -0.711 0.000 2.729 48 I HA 0.384 4.554 4.170 -0.000 0.000 0.256 48 I C 1.381 176.848 176.117 -1.083 0.000 1.115 48 I CA 0.815 61.560 61.300 -0.924 0.000 1.446 48 I CB -0.316 37.193 38.000 -0.818 0.000 1.176 48 I HN 0.571 nan 8.210 nan 0.000 0.446 49 G N -0.480 107.431 108.800 -1.482 0.000 2.313 49 G HA2 0.478 4.437 3.960 -0.000 0.000 0.296 49 G HA3 0.478 4.437 3.960 -0.000 0.000 0.296 49 G C -1.499 173.105 174.900 -0.493 0.000 1.356 49 G CA -0.064 44.262 45.100 -1.289 0.000 0.833 49 G HN 0.313 nan 8.290 nan 0.000 0.552 50 G N -1.190 107.424 108.800 -0.309 0.000 2.660 50 G HA2 0.800 4.760 3.960 -0.000 0.000 0.294 50 G HA3 0.800 4.760 3.960 -0.000 0.000 0.294 50 G C -0.810 173.893 174.900 -0.328 0.000 1.369 50 G CA -0.018 44.792 45.100 -0.483 0.000 0.912 50 G HN 1.130 nan 8.290 nan 0.000 0.479 51 I N 0.346 120.766 120.570 -0.250 0.000 4.092 51 I HA 0.699 4.868 4.170 -0.000 0.000 0.245 51 I C -2.099 173.955 176.117 -0.104 0.000 1.044 51 I CA -2.121 59.104 61.300 -0.126 0.000 1.433 51 I CB 2.784 40.764 38.000 -0.033 0.000 1.312 51 I HN 0.378 nan 8.210 nan 0.000 0.417 52 P HA 0.181 nan 4.420 nan 0.000 0.474 52 P C 0.268 177.497 177.300 -0.118 0.000 1.161 52 P CA 0.004 62.953 63.100 -0.252 0.000 1.921 52 P CB 0.336 31.534 31.700 -0.836 0.000 1.367 53 N N 0.598 119.238 118.700 -0.099 0.000 2.106 53 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 53 N C 1.412 176.916 175.510 -0.010 0.000 1.029 53 N CA 2.112 55.139 53.050 -0.039 0.000 0.848 53 N CB 0.174 38.640 38.487 -0.036 0.000 1.007 53 N HN 0.030 nan 8.380 nan 0.000 0.423 54 S N -1.460 114.235 115.700 -0.009 0.000 2.492 54 S HA 0.278 4.748 4.470 -0.000 0.000 0.218 54 S C 1.481 176.089 174.600 0.015 0.000 1.016 54 S CA 0.664 58.868 58.200 0.007 0.000 0.916 54 S CB 0.527 63.733 63.200 0.010 0.000 0.791 54 S HN 0.538 nan 8.310 nan 0.000 0.513 55 G N 1.012 109.819 108.800 0.011 0.000 2.179 55 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.260 55 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.260 55 G C 0.442 175.356 174.900 0.023 0.000 0.977 55 G CA -0.114 45.001 45.100 0.025 0.000 0.641 55 G HN 1.139 nan 8.290 nan 0.000 0.533 56 G N 0.619 109.428 108.800 0.015 0.000 2.365 56 G HA2 0.589 4.549 3.960 -0.000 0.000 0.249 56 G HA3 0.589 4.549 3.960 -0.000 0.000 0.249 56 G C 0.415 175.311 174.900 -0.006 0.000 1.288 56 G CA 1.183 46.294 45.100 0.019 0.000 0.887 56 G HN 1.372 nan 8.290 nan 0.000 0.524 57 T N -0.130 114.420 114.554 -0.007 0.000 2.912 57 T HA 0.640 4.990 4.350 -0.000 0.000 0.288 57 T C -0.444 174.211 174.700 -0.076 0.000 1.030 57 T CA -1.127 60.902 62.100 -0.118 0.000 1.020 57 T CB 2.188 70.935 68.868 -0.201 0.000 1.056 57 T HN 0.427 nan 8.240 nan 0.000 0.480 58 N N 0.275 118.879 118.700 -0.161 0.000 2.295 58 N HA 0.574 5.314 4.740 -0.000 0.000 0.293 58 N C -1.886 173.554 175.510 -0.116 0.000 1.040 58 N CA -0.653 52.432 53.050 0.059 0.000 0.840 58 N CB 1.715 40.375 38.487 0.289 0.000 1.468 58 N HN 0.619 nan 8.380 nan 0.000 0.478 59 Y N -0.226 120.163 120.300 0.147 0.000 2.485 59 Y HA 0.481 5.031 4.550 -0.000 0.000 0.345 59 Y C 0.483 176.465 175.900 0.138 0.000 0.998 59 Y CA -0.925 57.157 58.100 -0.030 0.000 1.059 59 Y CB 1.921 40.389 38.460 0.012 0.000 1.234 59 Y HN 0.381 nan 8.280 nan 0.000 0.461 60 S N 3.267 119.087 115.700 0.200 0.000 2.549 60 S HA 0.099 4.569 4.470 -0.000 0.000 0.283 60 S C -1.683 173.127 174.600 0.350 0.000 1.320 60 S CA -1.086 57.382 58.200 0.446 0.000 1.058 60 S CB 0.659 64.172 63.200 0.521 0.000 0.882 60 S HN 0.468 nan 8.310 nan 0.000 0.498 61 P HA -0.079 nan 4.420 nan 0.000 0.216 61 P C 0.970 178.328 177.300 0.097 0.000 1.150 61 P CA 1.027 64.227 63.100 0.166 0.000 0.843 61 P CB -0.034 31.749 31.700 0.139 0.000 0.787 62 N N -1.367 117.389 118.700 0.094 0.000 2.192 62 N HA -0.141 4.598 4.740 -0.000 0.000 0.188 62 N C 0.916 176.216 175.510 -0.351 0.000 1.013 62 N CA 1.196 54.168 53.050 -0.131 0.000 0.863 62 N CB -0.683 37.699 38.487 -0.175 0.000 0.990 62 N HN 0.252 nan 8.380 nan 0.000 0.430 63 F N 0.229 120.208 119.950 0.047 0.000 2.706 63 F HA 0.200 4.726 4.527 -0.000 0.000 0.313 63 F C 0.618 176.373 175.800 -0.074 0.000 1.096 63 F CA -0.598 57.408 58.000 0.009 0.000 1.219 63 F CB 0.207 39.227 39.000 0.033 0.000 1.051 63 F HN -0.165 nan 8.300 nan 0.000 0.568 64 K N 0.501 120.922 120.400 0.036 0.000 2.401 64 K HA 0.355 4.674 4.320 -0.000 0.000 0.278 64 K C 1.124 177.635 176.600 -0.148 0.000 1.018 64 K CA 0.651 56.841 56.287 -0.162 0.000 0.981 64 K CB 0.587 33.032 32.500 -0.091 0.000 0.933 64 K HN 0.266 nan 8.250 nan 0.000 0.477 65 G N 2.371 111.040 108.800 -0.219 0.000 2.187 65 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.261 65 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.261 65 G C 0.606 175.451 174.900 -0.092 0.000 1.000 65 G CA 1.072 46.087 45.100 -0.141 0.000 0.718 65 G HN 0.775 nan 8.290 nan 0.000 0.519 66 K N -0.440 119.920 120.400 -0.067 0.000 2.325 66 K HA 0.688 5.007 4.320 -0.000 0.000 0.203 66 K C 1.317 177.911 176.600 -0.010 0.000 1.128 66 K CA 1.259 57.543 56.287 -0.005 0.000 0.931 66 K CB 0.310 32.855 32.500 0.074 0.000 1.125 66 K HN 0.842 nan 8.250 nan 0.000 0.487 67 A N 0.222 123.041 122.820 -0.002 0.000 2.324 67 A HA 0.664 4.983 4.320 -0.000 0.000 0.330 67 A C -1.046 176.502 177.584 -0.059 0.000 1.165 67 A CA -0.487 51.531 52.037 -0.032 0.000 0.813 67 A CB 1.349 20.363 19.000 0.023 0.000 1.197 67 A HN 0.170 nan 8.150 nan 0.000 0.484 68 T N 2.777 117.308 114.554 -0.037 0.000 2.881 68 T HA 0.513 4.863 4.350 -0.000 0.000 0.291 68 T C -0.602 174.130 174.700 0.053 0.000 0.990 68 T CA -0.203 61.926 62.100 0.048 0.000 0.976 68 T CB 0.631 69.484 68.868 -0.025 0.000 0.970 68 T HN 0.473 nan 8.240 nan 0.000 0.438 69 L N 3.938 125.261 121.223 0.168 0.000 2.295 69 L HA 0.748 5.088 4.340 -0.000 0.000 0.285 69 L C 0.685 177.619 176.870 0.106 0.000 1.035 69 L CA -0.722 54.153 54.840 0.057 0.000 0.806 69 L CB 1.428 43.483 42.059 -0.007 0.000 1.214 69 L HN 0.774 nan 8.230 nan 0.000 0.426 70 T N -0.232 114.410 114.554 0.147 0.000 2.865 70 T HA 0.790 5.139 4.350 -0.000 0.000 0.294 70 T C -0.490 174.391 174.700 0.301 0.000 1.119 70 T CA -0.768 61.441 62.100 0.180 0.000 1.007 70 T CB 2.108 71.054 68.868 0.129 0.000 1.225 70 T HN 0.448 nan 8.240 nan 0.000 0.515 71 V N -1.869 118.224 119.914 0.298 0.000 3.130 71 V HA 0.888 5.007 4.120 -0.000 0.000 0.310 71 V C -1.750 174.559 176.094 0.358 0.000 1.158 71 V CA -1.040 61.502 62.300 0.403 0.000 1.029 71 V CB 1.893 33.970 31.823 0.424 0.000 1.057 71 V HN 1.127 nan 8.190 nan 0.000 0.436 72 D N 0.695 121.313 120.400 0.363 0.000 2.469 72 D HA 0.425 5.065 4.640 -0.000 0.000 0.251 72 D C 0.727 177.129 176.300 0.170 0.000 1.173 72 D CA -0.475 53.669 54.000 0.239 0.000 0.882 72 D CB 1.885 42.836 40.800 0.252 0.000 1.129 72 D HN 0.605 nan 8.370 nan 0.000 0.549 73 K N 1.037 121.567 120.400 0.216 0.000 2.057 73 K HA -0.101 4.218 4.320 -0.000 0.000 0.207 73 K C 1.701 178.345 176.600 0.074 0.000 1.049 73 K CA 0.928 57.357 56.287 0.237 0.000 0.931 73 K CB 0.049 32.666 32.500 0.196 0.000 0.714 73 K HN 0.291 nan 8.250 nan 0.000 0.440 74 S N 0.836 116.563 115.700 0.044 0.000 2.383 74 S HA -0.117 4.353 4.470 -0.000 0.000 0.229 74 S C 1.890 176.463 174.600 -0.046 0.000 1.030 74 S CA 1.779 59.983 58.200 0.006 0.000 1.002 74 S CB -0.106 63.103 63.200 0.015 0.000 0.829 74 S HN 0.458 nan 8.310 nan 0.000 0.467 75 S N -0.179 115.473 115.700 -0.081 0.000 2.554 75 S HA 0.298 4.768 4.470 -0.000 0.000 0.226 75 S C 0.473 174.881 174.600 -0.320 0.000 0.980 75 S CA 0.123 58.239 58.200 -0.139 0.000 0.939 75 S CB 0.056 63.213 63.200 -0.072 0.000 0.832 75 S HN 0.143 nan 8.310 nan 0.000 0.486 76 S N 1.029 116.420 115.700 -0.515 0.000 3.614 76 S HA -0.126 4.344 4.470 -0.000 0.000 0.360 76 S C -0.066 173.702 174.600 -1.387 0.000 1.023 76 S CA 1.009 58.463 58.200 -1.244 0.000 1.114 76 S CB -2.097 60.668 63.200 -0.725 0.000 0.907 76 S HN 0.781 nan 8.310 nan 0.000 0.470 77 T N 1.498 115.497 114.554 -0.924 0.000 2.824 77 T HA 0.704 5.054 4.350 -0.000 0.000 0.282 77 T C 0.090 174.641 174.700 -0.248 0.000 0.993 77 T CA 0.102 61.882 62.100 -0.533 0.000 0.967 77 T CB 1.805 70.421 68.868 -0.420 0.000 0.960 77 T HN 0.529 nan 8.240 nan 0.000 0.441 78 A N 2.989 125.757 122.820 -0.086 0.000 2.312 78 A HA 0.839 5.158 4.320 -0.000 0.000 0.328 78 A C -1.494 176.096 177.584 0.011 0.000 1.158 78 A CA -0.555 51.594 52.037 0.188 0.000 0.821 78 A CB 0.568 19.794 19.000 0.376 0.000 1.170 78 A HN 0.815 nan 8.150 nan 0.000 0.490 79 Y N 0.057 120.541 120.300 0.307 0.000 2.462 79 Y HA 0.630 5.180 4.550 -0.000 0.000 0.346 79 Y C -0.030 175.755 175.900 -0.192 0.000 0.976 79 Y CA -0.555 57.604 58.100 0.098 0.000 1.044 79 Y CB 2.427 40.899 38.460 0.020 0.000 1.230 79 Y HN 0.723 nan 8.280 nan 0.000 0.455 80 M N 3.142 122.464 119.600 -0.463 0.000 2.259 80 M HA 0.415 4.894 4.480 -0.000 0.000 0.304 80 M C -1.939 174.102 176.300 -0.432 0.000 1.019 80 M CA -0.436 54.428 55.300 -0.726 0.000 0.922 80 M CB 1.380 33.023 32.600 -1.594 0.000 1.600 80 M HN 0.813 nan 8.290 nan 0.000 0.433 81 D N 3.867 124.103 120.400 -0.275 0.000 2.268 81 D HA 0.834 5.474 4.640 -0.000 0.000 0.249 81 D C -1.570 174.607 176.300 -0.204 0.000 1.008 81 D CA -0.134 53.746 54.000 -0.199 0.000 0.939 81 D CB 1.394 42.117 40.800 -0.127 0.000 1.170 81 D HN 0.679 nan 8.370 nan 0.000 0.468 82 L N 1.112 122.335 121.223 -0.000 0.000 2.700 82 L HA 0.378 4.718 4.340 -0.000 0.000 0.255 82 L C -0.949 175.937 176.870 0.027 0.000 0.933 82 L CA -0.655 54.195 54.840 0.017 0.000 0.920 82 L CB 1.746 43.815 42.059 0.016 0.000 1.472 82 L HN 0.609 nan 8.230 nan 0.000 0.426 83 S N -1.059 114.666 115.700 0.041 0.000 2.732 83 S HA 0.479 4.949 4.470 -0.000 0.000 0.293 83 S C 0.739 175.378 174.600 0.064 0.000 1.159 83 S CA 0.073 58.299 58.200 0.044 0.000 0.847 83 S CB 1.637 64.856 63.200 0.031 0.000 1.169 83 S HN 0.734 nan 8.310 nan 0.000 0.501 84 S N -0.311 115.427 115.700 0.063 0.000 2.442 84 S HA -0.139 4.330 4.470 -0.000 0.000 0.236 84 S C 1.439 176.086 174.600 0.078 0.000 1.007 84 S CA 1.324 59.570 58.200 0.077 0.000 0.965 84 S CB -0.826 62.416 63.200 0.069 0.000 0.773 84 S HN 0.840 nan 8.310 nan 0.000 0.504 85 E N 1.568 121.807 120.200 0.066 0.000 2.209 85 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 85 E C 0.698 177.361 176.600 0.104 0.000 0.993 85 E CA 1.441 57.881 56.400 0.067 0.000 0.819 85 E CB -0.114 29.611 29.700 0.042 0.000 0.745 85 E HN 0.571 nan 8.360 nan 0.000 0.477 86 D N 0.018 120.497 120.400 0.131 0.000 2.339 86 D HA 0.026 4.665 4.640 -0.000 0.000 0.217 86 D C -0.183 176.265 176.300 0.248 0.000 1.050 86 D CA 0.169 54.302 54.000 0.222 0.000 0.856 86 D CB 0.390 41.307 40.800 0.196 0.000 0.922 86 D HN -0.044 nan 8.370 nan 0.000 0.518 87 S N 0.865 116.660 115.700 0.158 0.000 2.498 87 S HA 0.477 4.947 4.470 -0.000 0.000 0.281 87 S C 0.321 174.967 174.600 0.076 0.000 1.265 87 S CA -0.314 57.967 58.200 0.135 0.000 1.071 87 S CB 1.059 64.326 63.200 0.111 0.000 0.894 87 S HN 0.362 nan 8.310 nan 0.000 0.491 88 A N 3.139 125.978 122.820 0.033 0.000 2.515 88 A HA 0.611 4.931 4.320 -0.000 0.000 0.292 88 A C -1.285 176.158 177.584 -0.236 0.000 1.065 88 A CA -0.751 51.182 52.037 -0.173 0.000 0.641 88 A CB 0.556 19.309 19.000 -0.413 0.000 1.306 88 A HN 0.513 nan 8.150 nan 0.000 0.441 89 V N 0.772 120.487 119.914 -0.332 0.000 2.465 89 V HA 0.473 4.593 4.120 -0.000 0.000 0.279 89 V C -1.169 174.558 176.094 -0.611 0.000 1.045 89 V CA 0.013 62.082 62.300 -0.385 0.000 0.938 89 V CB 0.692 32.267 31.823 -0.413 0.000 0.986 89 V HN 0.648 nan 8.190 nan 0.000 0.467 90 Y N 4.183 124.320 120.300 -0.271 0.000 2.328 90 Y HA 0.611 5.161 4.550 -0.000 0.000 0.337 90 Y C -0.302 175.511 175.900 -0.145 0.000 0.966 90 Y CA -0.584 57.454 58.100 -0.103 0.000 1.136 90 Y CB 1.377 39.870 38.460 0.054 0.000 1.170 90 Y HN 0.492 nan 8.280 nan 0.000 0.470 91 F N 2.616 122.749 119.950 0.305 0.000 2.421 91 F HA 0.516 5.043 4.527 -0.000 0.000 0.337 91 F C 0.426 176.210 175.800 -0.027 0.000 1.105 91 F CA -1.279 56.833 58.000 0.185 0.000 1.049 91 F CB 0.853 40.023 39.000 0.282 0.000 1.139 91 F HN 0.517 nan 8.300 nan 0.000 0.479 92 c N 1.483 119.960 118.600 -0.204 0.000 2.364 92 c HA 0.988 5.558 4.570 -0.000 0.000 0.356 92 c C -0.157 173.649 174.090 -0.474 0.000 1.201 92 c CA -0.660 55.180 56.329 -0.815 0.000 2.227 92 c CB 0.260 41.911 42.510 -1.432 0.000 2.387 92 c HN 1.103 nan 8.230 nan 0.000 0.546 93 A N 2.602 125.085 122.820 -0.562 0.000 2.547 93 A HA 0.783 5.103 4.320 -0.000 0.000 0.297 93 A C -0.791 176.634 177.584 -0.266 0.000 1.056 93 A CA -0.616 51.051 52.037 -0.615 0.000 0.688 93 A CB 1.100 19.252 19.000 -1.412 0.000 1.282 93 A HN 1.072 nan 8.150 nan 0.000 0.400 94 R N 2.310 122.686 120.500 -0.207 0.000 2.368 94 R HA 0.589 4.928 4.340 -0.000 0.000 0.302 94 R C -0.909 175.369 176.300 -0.036 0.000 1.002 94 R CA -0.557 55.495 56.100 -0.079 0.000 0.929 94 R CB 0.570 30.732 30.300 -0.229 0.000 1.073 94 R HN 0.664 nan 8.270 nan 0.000 0.464 95 I N 4.409 124.978 120.570 -0.002 0.000 2.396 95 I HA 0.050 4.220 4.170 -0.000 0.000 0.292 95 I C -0.330 175.750 176.117 -0.062 0.000 0.999 95 I CA -0.639 60.546 61.300 -0.191 0.000 1.310 95 I CB 1.193 38.978 38.000 -0.359 0.000 1.404 95 I HN 0.691 nan 8.210 nan 0.000 0.496 96 Y N 8.066 128.259 120.300 -0.178 0.000 2.624 96 Y HA 0.055 4.605 4.550 -0.000 0.000 0.354 96 Y C 1.155 176.938 175.900 -0.195 0.000 1.051 96 Y CA 0.474 58.483 58.100 -0.152 0.000 1.377 96 Y CB -0.513 37.858 38.460 -0.148 0.000 1.168 96 Y HN 0.580 nan 8.280 nan 0.000 0.525 97 H N 2.891 121.537 119.070 -0.706 0.000 1.452 97 H HA -0.397 4.159 4.556 -0.000 0.000 0.090 97 H C 0.134 175.056 175.328 -0.677 0.000 1.026 97 H CA 2.341 57.841 56.048 -0.915 0.000 1.901 97 H CB -1.265 27.902 29.762 -0.992 0.000 2.257 97 H HN 0.720 nan 8.280 nan 0.000 0.961 98 Y N 1.304 121.594 120.300 -0.018 0.000 2.636 98 Y HA 0.188 4.738 4.550 -0.000 0.000 0.260 98 Y C 1.267 177.149 175.900 -0.030 0.000 1.177 98 Y CA -0.090 57.986 58.100 -0.041 0.000 1.209 98 Y CB 0.317 38.746 38.460 -0.051 0.000 1.166 98 Y HN 0.241 nan 8.280 nan 0.000 0.531 99 D N 0.052 120.511 120.400 0.097 0.000 2.278 99 D HA 0.013 4.653 4.640 -0.000 0.000 0.228 99 D C -0.179 176.104 176.300 -0.029 0.000 1.020 99 D CA 1.188 55.233 54.000 0.076 0.000 0.922 99 D CB -0.104 40.793 40.800 0.162 0.000 1.051 99 D HN 0.015 nan 8.370 nan 0.000 0.452 100 F N 1.901 121.816 119.950 -0.058 0.000 2.313 100 F HA 0.176 4.703 4.527 -0.000 0.000 0.369 100 F C 1.031 176.828 175.800 -0.006 0.000 1.109 100 F CA -0.812 57.090 58.000 -0.163 0.000 1.132 100 F CB 0.940 39.730 39.000 -0.349 0.000 1.291 100 F HN -0.114 nan 8.300 nan 0.000 0.496 101 D N 0.673 121.110 120.400 0.062 0.000 2.213 101 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 101 D C 0.216 176.574 176.300 0.096 0.000 0.961 101 D CA 0.855 54.894 54.000 0.065 0.000 0.853 101 D CB 0.068 40.855 40.800 -0.021 0.000 0.967 101 D HN 0.163 nan 8.370 nan 0.000 0.496 102 V N 0.126 120.039 119.914 -0.002 0.000 2.588 102 V HA 0.426 4.545 4.120 -0.000 0.000 0.304 102 V C -1.372 174.696 176.094 -0.044 0.000 1.042 102 V CA -0.967 61.349 62.300 0.028 0.000 0.877 102 V CB 1.877 33.649 31.823 -0.085 0.000 0.996 102 V HN 0.061 nan 8.190 nan 0.000 0.425 103 W N 1.883 123.142 121.300 -0.069 0.000 2.702 103 W HA 0.739 5.398 4.660 -0.001 0.000 0.331 103 W C 0.698 177.196 176.519 -0.035 0.000 1.049 103 W CA -0.470 56.825 57.345 -0.083 0.000 1.230 103 W CB 1.718 31.077 29.460 -0.169 0.000 1.408 103 W HN 0.811 nan 8.180 nan 0.000 0.492 104 G N 0.587 109.506 108.800 0.198 0.000 2.684 104 G HA2 0.392 4.352 3.960 -0.000 0.000 0.255 104 G HA3 0.392 4.352 3.960 -0.000 0.000 0.255 104 G C 0.674 175.771 174.900 0.329 0.000 1.219 104 G CA -0.000 45.213 45.100 0.190 0.000 0.901 104 G HN 0.727 nan 8.290 nan 0.000 0.548 105 A N -0.950 122.014 122.820 0.240 0.000 2.169 105 A HA 0.541 4.861 4.320 -0.000 0.000 0.212 105 A C 1.461 179.219 177.584 0.291 0.000 1.153 105 A CA 1.372 53.558 52.037 0.248 0.000 0.756 105 A CB -0.825 18.250 19.000 0.125 0.000 0.813 105 A HN 2.570 nan 8.150 nan 0.000 0.471 106 G N -2.058 106.864 108.800 0.204 0.000 2.719 106 G HA2 0.057 4.016 3.960 -0.000 0.000 0.686 106 G HA3 0.057 4.016 3.960 -0.000 0.000 0.686 106 G C -0.468 174.378 174.900 -0.090 0.000 1.201 106 G CA -0.332 44.652 45.100 -0.193 0.000 0.768 106 G HN 0.577 nan 8.290 nan 0.000 0.629 107 T N 1.418 115.931 114.554 -0.068 0.000 2.791 107 T HA 0.712 5.062 4.350 -0.000 0.000 0.288 107 T C 0.612 175.323 174.700 0.020 0.000 0.999 107 T CA 0.549 62.661 62.100 0.020 0.000 0.952 107 T CB 1.515 70.446 68.868 0.105 0.000 0.938 107 T HN 1.790 nan 8.240 nan 0.000 0.444 108 A N 3.756 126.569 122.820 -0.010 0.000 2.347 108 A HA 0.589 4.909 4.320 -0.000 0.000 0.287 108 A C -0.002 177.606 177.584 0.039 0.000 1.199 108 A CA -0.430 51.603 52.037 -0.007 0.000 0.851 108 A CB 0.028 19.002 19.000 -0.044 0.000 1.118 108 A HN 0.684 nan 8.150 nan 0.000 0.525 109 V N 3.499 123.481 119.914 0.113 0.000 2.370 109 V HA 0.400 4.519 4.120 -0.000 0.000 0.283 109 V C 0.240 176.391 176.094 0.096 0.000 1.023 109 V CA -0.279 62.089 62.300 0.113 0.000 0.857 109 V CB 1.517 33.452 31.823 0.188 0.000 0.985 109 V HN 0.872 nan 8.190 nan 0.000 0.443 110 T N 4.660 119.244 114.554 0.049 0.000 2.758 110 T HA 0.476 4.826 4.350 -0.000 0.000 0.285 110 T C -0.207 174.548 174.700 0.091 0.000 0.981 110 T CA -0.330 61.806 62.100 0.059 0.000 0.965 110 T CB 1.444 70.298 68.868 -0.023 0.000 0.927 110 T HN 0.341 nan 8.240 nan 0.000 0.448 111 V N 3.583 123.567 119.914 0.117 0.000 2.333 111 V HA 0.710 4.830 4.120 -0.000 0.000 0.274 111 V C 0.201 176.383 176.094 0.148 0.000 1.028 111 V CA -0.316 62.051 62.300 0.112 0.000 0.851 111 V CB 0.982 32.861 31.823 0.093 0.000 1.000 111 V HN 0.928 nan 8.190 nan 0.000 0.456 112 S N 2.916 118.716 115.700 0.167 0.000 2.547 112 S HA 0.382 4.852 4.470 -0.000 0.000 0.270 112 S C 0.706 175.380 174.600 0.124 0.000 1.150 112 S CA -0.200 58.107 58.200 0.179 0.000 0.850 112 S CB 2.305 65.716 63.200 0.353 0.000 1.118 112 S HN 0.544 nan 8.310 nan 0.000 0.461 113 S N 1.467 117.202 115.700 0.059 0.000 2.489 113 S HA 0.278 4.748 4.470 -0.000 0.000 0.228 113 S C 0.943 175.548 174.600 0.009 0.000 0.995 113 S CA 0.534 58.751 58.200 0.028 0.000 0.934 113 S CB -0.280 62.920 63.200 -0.000 0.000 0.771 113 S HN 0.957 nan 8.310 nan 0.000 0.522 114 A N 3.146 125.942 122.820 -0.041 0.000 2.445 114 A HA 0.373 4.693 4.320 -0.000 0.000 0.242 114 A C 0.671 178.272 177.584 0.027 0.000 1.075 114 A CA -0.435 51.513 52.037 -0.148 0.000 0.777 114 A CB 0.227 18.878 19.000 -0.582 0.000 1.013 114 A HN 0.265 nan 8.150 nan 0.000 0.493 115 K N 1.693 122.107 120.400 0.023 0.000 2.126 115 K HA 0.248 4.568 4.320 -0.000 0.000 0.257 115 K C -0.403 176.334 176.600 0.228 0.000 1.007 115 K CA -0.046 56.307 56.287 0.110 0.000 0.928 115 K CB 0.002 32.538 32.500 0.061 0.000 1.013 115 K HN 0.452 nan 8.250 nan 0.000 0.473 116 T N 2.200 116.892 114.554 0.231 0.000 2.902 116 T HA 0.130 4.479 4.350 -0.000 0.000 0.301 116 T C -0.517 174.336 174.700 0.255 0.000 1.012 116 T CA 0.351 62.620 62.100 0.281 0.000 1.151 116 T CB 0.108 69.081 68.868 0.176 0.000 0.946 116 T HN 0.539 nan 8.240 nan 0.000 0.542 117 T N 3.007 117.762 114.554 0.335 0.000 2.840 117 T HA 0.593 4.943 4.350 -0.000 0.000 0.287 117 T C 0.086 174.939 174.700 0.255 0.000 0.991 117 T CA -0.676 61.570 62.100 0.242 0.000 0.964 117 T CB 1.367 70.349 68.868 0.191 0.000 0.954 117 T HN 0.737 nan 8.240 nan 0.000 0.438 118 A N 5.442 128.373 122.820 0.186 0.000 2.425 118 A HA 0.625 4.944 4.320 -0.000 0.000 0.249 118 A C -2.109 175.492 177.584 0.028 0.000 1.084 118 A CA -1.170 50.948 52.037 0.135 0.000 0.781 118 A CB -0.239 18.826 19.000 0.109 0.000 1.019 118 A HN 0.523 nan 8.150 nan 0.000 0.490 119 P HA 0.234 nan 4.420 nan 0.000 0.277 119 P C -0.472 176.759 177.300 -0.116 0.000 1.240 119 P CA -0.244 62.809 63.100 -0.077 0.000 0.798 119 P CB 0.929 32.488 31.700 -0.235 0.000 0.979 120 S N 0.261 115.863 115.700 -0.163 0.000 2.554 120 S HA 0.405 4.874 4.470 -0.000 0.000 0.278 120 S C -0.074 174.187 174.600 -0.565 0.000 1.242 120 S CA -0.536 57.440 58.200 -0.373 0.000 1.051 120 S CB 0.623 63.572 63.200 -0.418 0.000 0.986 120 S HN 0.224 nan 8.310 nan 0.000 0.502 121 V N 4.003 123.555 119.914 -0.603 0.000 2.443 121 V HA 0.409 4.528 4.120 -0.000 0.000 0.293 121 V C -1.594 174.271 176.094 -0.380 0.000 1.021 121 V CA -0.709 61.332 62.300 -0.432 0.000 0.848 121 V CB 0.755 32.434 31.823 -0.240 0.000 0.998 121 V HN 0.790 nan 8.190 nan 0.000 0.424 122 Y N 5.950 126.249 120.300 -0.002 0.000 2.341 122 Y HA 0.584 5.134 4.550 -0.001 0.000 0.338 122 Y C -2.272 173.642 175.900 0.024 0.000 0.965 122 Y CA -3.366 54.743 58.100 0.016 0.000 1.108 122 Y CB 2.033 40.508 38.460 0.026 0.000 1.180 122 Y HN 0.411 nan 8.280 nan 0.000 0.458 123 P HA 0.262 nan 4.420 nan 0.000 0.280 123 P C -0.919 176.472 177.300 0.151 0.000 1.244 123 P CA -0.140 63.053 63.100 0.155 0.000 0.784 123 P CB 1.383 33.170 31.700 0.144 0.000 0.913 124 L N 2.407 123.714 121.223 0.141 0.000 2.353 124 L HA 0.574 4.914 4.340 -0.000 0.000 0.270 124 L C 0.578 177.472 176.870 0.040 0.000 1.003 124 L CA -0.819 54.078 54.840 0.095 0.000 0.862 124 L CB 1.360 43.479 42.059 0.100 0.000 1.221 124 L HN 0.353 nan 8.230 nan 0.000 0.430 125 A N 4.636 127.483 122.820 0.046 0.000 2.279 125 A HA 0.849 5.169 4.320 -0.000 0.000 0.303 125 A C -2.345 175.251 177.584 0.021 0.000 1.108 125 A CA -1.367 50.681 52.037 0.018 0.000 0.830 125 A CB 0.228 19.332 19.000 0.172 0.000 1.106 125 A HN 0.401 nan 8.150 nan 0.000 0.493 126 P HA 0.208 nan 4.420 nan 0.000 0.271 126 P C -0.280 177.058 177.300 0.064 0.000 1.233 126 P CA -0.361 62.759 63.100 0.035 0.000 0.789 126 P CB 0.225 31.964 31.700 0.065 0.000 0.951 127 V N 1.031 120.972 119.914 0.045 0.000 2.814 127 V HA -0.146 3.974 4.120 -0.000 0.000 0.307 127 V C 1.204 177.331 176.094 0.056 0.000 1.089 127 V CA 0.044 62.369 62.300 0.042 0.000 1.212 127 V CB -0.000 31.840 31.823 0.029 0.000 0.912 127 V HN 0.798 nan 8.190 nan 0.000 0.497 128 C N 5.239 124.568 119.300 0.049 0.000 2.597 128 C HA 0.496 4.956 4.460 -0.000 0.000 0.412 128 C C 1.082 176.098 174.990 0.043 0.000 1.348 128 C CA 1.067 60.114 59.018 0.048 0.000 1.769 128 C CB -1.796 25.965 27.740 0.035 0.000 2.641 128 C HN 1.600 nan 8.230 nan 0.000 0.612 129 G N 5.364 114.191 108.800 0.044 0.000 2.466 129 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.316 129 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.316 129 G C -1.252 173.671 174.900 0.038 0.000 1.270 129 G CA -0.329 44.792 45.100 0.034 0.000 0.982 129 G HN 0.791 nan 8.290 nan 0.000 0.506 130 D N 0.765 121.182 120.400 0.028 0.000 2.390 130 D HA 0.478 5.118 4.640 -0.000 0.000 0.249 130 D C 0.685 177.005 176.300 0.034 0.000 1.144 130 D CA 0.994 55.010 54.000 0.027 0.000 0.880 130 D CB 1.467 42.278 40.800 0.018 0.000 1.182 130 D HN 0.613 nan 8.370 nan 0.000 0.451 131 T N -0.595 113.984 114.554 0.041 0.000 2.795 131 T HA 0.368 4.718 4.350 -0.000 0.000 0.282 131 T C 0.967 175.687 174.700 0.034 0.000 0.980 131 T CA -0.600 61.526 62.100 0.045 0.000 1.012 131 T CB 0.803 69.711 68.868 0.068 0.000 0.936 131 T HN 0.387 nan 8.240 nan 0.000 0.457 132 T N 1.237 115.808 114.554 0.028 0.000 3.010 132 T HA 0.389 4.738 4.350 -0.000 0.000 0.257 132 T C 1.071 175.783 174.700 0.021 0.000 1.020 132 T CA 0.048 62.161 62.100 0.021 0.000 0.938 132 T CB 0.023 68.901 68.868 0.016 0.000 1.049 132 T HN 0.732 nan 8.240 nan 0.000 0.522 133 G N 0.565 109.379 108.800 0.024 0.000 2.616 133 G HA2 0.411 4.371 3.960 -0.000 0.000 0.268 133 G HA3 0.411 4.371 3.960 -0.000 0.000 0.268 133 G C 0.685 175.599 174.900 0.023 0.000 1.213 133 G CA -0.401 44.712 45.100 0.021 0.000 0.926 133 G HN 0.188 nan 8.290 nan 0.000 0.523 134 S N -1.076 114.635 115.700 0.019 0.000 2.489 134 S HA 0.101 4.570 4.470 -0.000 0.000 0.228 134 S C 1.280 175.893 174.600 0.022 0.000 0.995 134 S CA 0.815 59.026 58.200 0.018 0.000 0.934 134 S CB -0.160 63.047 63.200 0.012 0.000 0.771 134 S HN 0.923 nan 8.310 nan 0.000 0.522 135 S N -0.555 115.158 115.700 0.021 0.000 2.627 135 S HA 0.775 5.245 4.470 -0.000 0.000 0.283 135 S C -1.028 173.586 174.600 0.023 0.000 1.127 135 S CA -0.740 57.471 58.200 0.018 0.000 0.863 135 S CB 1.988 65.189 63.200 0.002 0.000 1.121 135 S HN -0.031 nan 8.310 nan 0.000 0.479 136 V N 0.813 120.735 119.914 0.013 0.000 2.789 136 V HA 0.756 4.876 4.120 -0.000 0.000 0.311 136 V C -1.029 175.010 176.094 -0.092 0.000 1.073 136 V CA -0.145 62.153 62.300 -0.003 0.000 0.921 136 V CB 2.339 34.214 31.823 0.086 0.000 1.009 136 V HN 1.143 nan 8.190 nan 0.000 0.426 137 T N 7.409 121.893 114.554 -0.116 0.000 2.792 137 T HA 0.645 4.995 4.350 -0.000 0.000 0.280 137 T C -0.575 173.988 174.700 -0.228 0.000 0.990 137 T CA -0.209 61.798 62.100 -0.155 0.000 0.960 137 T CB 0.920 69.747 68.868 -0.068 0.000 0.939 137 T HN 0.497 nan 8.240 nan 0.000 0.439 138 L N 1.788 122.810 121.223 -0.335 0.000 2.313 138 L HA 0.966 5.305 4.340 -0.000 0.000 0.268 138 L C 0.699 177.485 176.870 -0.140 0.000 1.010 138 L CA -1.073 53.565 54.840 -0.338 0.000 0.814 138 L CB 1.767 43.480 42.059 -0.576 0.000 1.304 138 L HN 0.742 nan 8.230 nan 0.000 0.441 139 G N -0.960 107.877 108.800 0.061 0.000 2.725 139 G HA2 0.581 4.541 3.960 -0.000 0.000 0.288 139 G HA3 0.581 4.541 3.960 -0.000 0.000 0.288 139 G C -2.145 172.999 174.900 0.407 0.000 1.399 139 G CA -0.423 44.834 45.100 0.262 0.000 0.859 139 G HN 0.664 nan 8.290 nan 0.000 0.479 140 c N 0.610 119.422 118.600 0.354 0.000 2.642 140 c HA 0.705 5.275 4.570 -0.000 0.000 0.344 140 c C -1.306 172.862 174.090 0.130 0.000 1.110 140 c CA -0.720 55.705 56.329 0.160 0.000 1.298 140 c CB 0.277 42.719 42.510 -0.114 0.000 1.827 140 c HN 0.859 nan 8.230 nan 0.000 0.467 141 L N 6.895 128.190 121.223 0.120 0.000 2.313 141 L HA 0.821 5.160 4.340 -0.000 0.000 0.283 141 L C -0.880 176.015 176.870 0.042 0.000 1.013 141 L CA -0.026 54.894 54.840 0.133 0.000 0.816 141 L CB 1.775 43.966 42.059 0.220 0.000 1.236 141 L HN 0.516 nan 8.230 nan 0.000 0.419 142 V N 5.479 125.417 119.914 0.040 0.000 2.304 142 V HA 0.483 4.603 4.120 -0.000 0.000 0.278 142 V C -0.151 176.017 176.094 0.122 0.000 1.018 142 V CA -0.640 61.648 62.300 -0.020 0.000 0.814 142 V CB 0.987 32.762 31.823 -0.080 0.000 1.021 142 V HN 0.768 nan 8.190 nan 0.000 0.440 143 K N 2.870 123.305 120.400 0.058 0.000 2.259 143 K HA 0.677 4.997 4.320 -0.000 0.000 0.252 143 K C 0.690 177.366 176.600 0.128 0.000 0.936 143 K CA 0.182 56.546 56.287 0.128 0.000 0.810 143 K CB 1.751 34.339 32.500 0.147 0.000 1.143 143 K HN 0.880 nan 8.250 nan 0.000 0.427 144 G N 2.743 111.611 108.800 0.113 0.000 2.204 144 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 144 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 144 G C -0.845 174.123 174.900 0.112 0.000 1.062 144 G CA 0.744 45.888 45.100 0.073 0.000 0.798 144 G HN 0.630 nan 8.290 nan 0.000 0.496 145 Y N -1.896 118.426 120.300 0.037 0.000 2.549 145 Y HA 0.888 5.437 4.550 -0.000 0.000 0.339 145 Y C -0.589 175.466 175.900 0.259 0.000 1.053 145 Y CA -3.115 54.978 58.100 -0.012 0.000 1.105 145 Y CB 1.598 39.846 38.460 -0.353 0.000 1.258 145 Y HN 0.462 nan 8.280 nan 0.000 0.478 146 F N 3.626 123.714 119.950 0.230 0.000 2.654 146 F HA 0.627 5.154 4.527 -0.000 0.000 0.314 146 F C -3.020 173.042 175.800 0.437 0.000 1.116 146 F CA -2.086 56.101 58.000 0.312 0.000 1.017 146 F CB 2.344 41.441 39.000 0.162 0.000 1.285 146 F HN 0.464 nan 8.300 nan 0.000 0.448 147 P HA 0.247 nan 4.420 nan 0.000 0.301 147 P C -0.995 176.269 177.300 -0.061 0.000 1.309 147 P CA -0.290 62.404 63.100 -0.676 0.000 0.782 147 P CB 1.118 32.398 31.700 -0.701 0.000 1.282 148 E N 0.092 120.090 120.200 -0.337 0.000 2.392 148 E HA 0.220 4.570 4.350 -0.000 0.000 0.259 148 E C -1.880 174.652 176.600 -0.114 0.000 1.108 148 E CA -0.892 55.372 56.400 -0.226 0.000 0.916 148 E CB -0.331 29.098 29.700 -0.452 0.000 0.989 148 E HN 0.388 nan 8.360 nan 0.000 0.432 149 P HA 0.322 nan 4.420 nan 0.000 0.285 149 P C -0.884 176.415 177.300 -0.001 0.000 1.285 149 P CA -0.672 62.400 63.100 -0.046 0.000 0.854 149 P CB 1.103 32.767 31.700 -0.061 0.000 1.180 150 V N 0.226 120.088 119.914 -0.087 0.000 2.715 150 V HA 0.596 4.716 4.120 -0.000 0.000 0.310 150 V C -0.300 175.715 176.094 -0.133 0.000 1.054 150 V CA -0.361 61.822 62.300 -0.195 0.000 0.928 150 V CB 2.137 33.627 31.823 -0.556 0.000 1.007 150 V HN 0.839 nan 8.190 nan 0.000 0.437 151 T N 3.421 117.899 114.554 -0.127 0.000 2.792 151 T HA 0.684 5.034 4.350 -0.000 0.000 0.280 151 T C -0.894 173.725 174.700 -0.135 0.000 0.990 151 T CA -0.486 61.551 62.100 -0.104 0.000 0.960 151 T CB 1.279 70.101 68.868 -0.076 0.000 0.939 151 T HN 0.520 nan 8.240 nan 0.000 0.439 152 L N 4.177 125.319 121.223 -0.136 0.000 2.296 152 L HA 0.692 5.031 4.340 -0.000 0.000 0.286 152 L C 0.489 177.262 176.870 -0.161 0.000 1.023 152 L CA -0.224 54.495 54.840 -0.202 0.000 0.812 152 L CB 1.606 43.537 42.059 -0.213 0.000 1.223 152 L HN 1.101 nan 8.230 nan 0.000 0.421 153 T N -0.013 114.433 114.554 -0.180 0.000 2.889 153 T HA 0.606 4.955 4.350 -0.000 0.000 0.278 153 T C -0.992 173.529 174.700 -0.298 0.000 0.995 153 T CA -0.609 61.396 62.100 -0.157 0.000 0.966 153 T CB 1.098 69.942 68.868 -0.040 0.000 1.237 153 T HN 0.565 nan 8.240 nan 0.000 0.591 154 W N -0.059 121.227 121.300 -0.024 0.000 3.129 154 W HA 0.429 5.089 4.660 -0.000 0.000 0.333 154 W C -0.525 175.987 176.519 -0.011 0.000 1.141 154 W CA -0.943 56.391 57.345 -0.018 0.000 1.224 154 W CB 0.964 30.407 29.460 -0.029 0.000 1.393 154 W HN 0.804 nan 8.180 nan 0.000 0.499 155 N N 2.713 121.576 118.700 0.273 0.000 3.096 155 N HA -0.158 4.581 4.740 -0.000 0.000 0.305 155 N C 0.250 175.810 175.510 0.084 0.000 1.112 155 N CA 1.325 54.459 53.050 0.140 0.000 0.852 155 N CB -0.416 38.144 38.487 0.122 0.000 0.946 155 N HN 0.543 nan 8.380 nan 0.000 0.628 156 S N -0.482 115.248 115.700 0.048 0.000 3.561 156 S HA -0.200 4.270 4.470 -0.000 0.000 0.318 156 S C 1.453 176.070 174.600 0.027 0.000 1.181 156 S CA 0.955 59.167 58.200 0.020 0.000 0.916 156 S CB -1.702 61.509 63.200 0.017 0.000 0.966 156 S HN 1.211 nan 8.310 nan 0.000 0.550 157 G N -0.255 108.574 108.800 0.049 0.000 2.213 157 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.236 157 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.236 157 G C 0.910 175.838 174.900 0.048 0.000 0.991 157 G CA 0.845 45.972 45.100 0.045 0.000 0.629 157 G HN 1.684 nan 8.290 nan 0.000 0.517 158 S N -0.887 114.845 115.700 0.053 0.000 2.489 158 S HA 0.413 4.882 4.470 -0.000 0.000 0.228 158 S C 0.934 175.560 174.600 0.043 0.000 0.995 158 S CA 1.154 59.379 58.200 0.042 0.000 0.934 158 S CB 0.316 63.540 63.200 0.040 0.000 0.771 158 S HN 1.249 nan 8.310 nan 0.000 0.522 159 L N 2.457 123.722 121.223 0.069 0.000 2.283 159 L HA 0.589 4.929 4.340 -0.000 0.000 0.281 159 L C 0.394 177.288 176.870 0.040 0.000 1.033 159 L CA -0.050 54.816 54.840 0.043 0.000 0.848 159 L CB 1.077 43.167 42.059 0.052 0.000 1.226 159 L HN 0.238 nan 8.230 nan 0.000 0.429 160 S N 0.657 116.354 115.700 -0.005 0.000 2.830 160 S HA 0.153 4.622 4.470 -0.000 0.000 0.249 160 S C 0.691 175.249 174.600 -0.071 0.000 1.084 160 S CA 0.355 58.547 58.200 -0.013 0.000 0.852 160 S CB -0.204 62.993 63.200 -0.005 0.000 0.802 160 S HN 0.668 nan 8.310 nan 0.000 0.481 161 S N 1.288 116.941 115.700 -0.079 0.000 2.564 161 S HA 0.507 4.976 4.470 -0.000 0.000 0.278 161 S C 1.236 175.743 174.600 -0.154 0.000 1.333 161 S CA 0.433 58.570 58.200 -0.106 0.000 1.048 161 S CB 0.358 63.512 63.200 -0.076 0.000 0.900 161 S HN 1.688 nan 8.310 nan 0.000 0.505 162 G N 1.401 110.081 108.800 -0.199 0.000 2.157 162 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 162 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 162 G C -0.054 174.634 174.900 -0.353 0.000 0.979 162 G CA 0.024 44.978 45.100 -0.244 0.000 0.650 162 G HN 1.212 nan 8.290 nan 0.000 0.529 163 V N 0.440 120.129 119.914 -0.374 0.000 2.472 163 V HA 0.654 4.773 4.120 -0.000 0.000 0.290 163 V C 0.020 175.825 176.094 -0.480 0.000 1.037 163 V CA -0.672 61.429 62.300 -0.332 0.000 0.908 163 V CB 1.592 33.333 31.823 -0.138 0.000 0.985 163 V HN 0.391 nan 8.190 nan 0.000 0.454 164 H N 1.206 120.193 119.070 -0.139 0.000 2.800 164 H HA 0.473 5.029 4.556 -0.000 0.000 0.322 164 H C -0.394 174.671 175.328 -0.439 0.000 0.979 164 H CA -0.344 55.497 56.048 -0.346 0.000 1.277 164 H CB 1.474 30.951 29.762 -0.475 0.000 1.484 164 H HN 0.610 nan 8.280 nan 0.000 0.512 165 T N 4.518 118.926 114.554 -0.243 0.000 2.749 165 T HA 0.264 4.613 4.350 -0.000 0.000 0.287 165 T C -0.339 174.222 174.700 -0.232 0.000 0.970 165 T CA -0.578 61.444 62.100 -0.130 0.000 0.980 165 T CB 0.076 68.947 68.868 0.005 0.000 0.924 165 T HN 0.237 nan 8.240 nan 0.000 0.456 166 F N 4.088 124.105 119.950 0.111 0.000 2.394 166 F HA 0.391 4.918 4.527 -0.000 0.000 0.340 166 F C -1.736 174.112 175.800 0.081 0.000 1.105 166 F CA -2.631 55.422 58.000 0.088 0.000 1.124 166 F CB 0.177 39.225 39.000 0.081 0.000 1.145 166 F HN 0.329 nan 8.300 nan 0.000 0.505 167 P HA 0.060 nan 4.420 nan 0.000 0.265 167 P C -0.675 176.737 177.300 0.187 0.000 1.187 167 P CA -0.168 63.027 63.100 0.158 0.000 0.766 167 P CB 0.418 32.196 31.700 0.129 0.000 0.820 168 A N 2.945 125.866 122.820 0.167 0.000 2.498 168 A HA 0.344 4.663 4.320 -0.000 0.000 0.239 168 A C -0.126 177.612 177.584 0.258 0.000 1.068 168 A CA 0.041 52.211 52.037 0.220 0.000 0.766 168 A CB -0.030 19.067 19.000 0.162 0.000 1.003 168 A HN 0.380 nan 8.150 nan 0.000 0.497 169 V N 3.043 123.104 119.914 0.246 0.000 2.604 169 V HA 0.384 4.504 4.120 -0.000 0.000 0.305 169 V C -0.341 175.790 176.094 0.062 0.000 1.043 169 V CA -0.615 61.782 62.300 0.162 0.000 0.888 169 V CB 1.484 33.357 31.823 0.082 0.000 0.995 169 V HN 0.834 nan 8.190 nan 0.000 0.429 170 L N 4.274 125.443 121.223 -0.091 0.000 2.292 170 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 170 L C -0.221 176.523 176.870 -0.211 0.000 1.065 170 L CA 0.706 55.309 54.840 -0.395 0.000 0.806 170 L CB 0.986 42.751 42.059 -0.491 0.000 1.175 170 L HN 0.735 nan 8.230 nan 0.000 0.431 171 Q N 3.388 123.056 119.800 -0.219 0.000 2.275 171 Q HA 0.296 4.636 4.340 -0.000 0.000 0.258 171 Q C -0.461 175.451 176.000 -0.146 0.000 0.960 171 Q CA -0.489 55.232 55.803 -0.136 0.000 0.801 171 Q CB 1.895 30.581 28.738 -0.088 0.000 1.302 171 Q HN 0.780 nan 8.270 nan 0.000 0.433 172 S N 2.465 118.088 115.700 -0.129 0.000 3.631 172 S HA -0.186 4.284 4.470 -0.000 0.000 0.366 172 S C -0.092 174.403 174.600 -0.174 0.000 0.993 172 S CA 1.210 59.334 58.200 -0.126 0.000 1.167 172 S CB -0.953 62.193 63.200 -0.091 0.000 0.909 172 S HN 0.993 nan 8.310 nan 0.000 0.478 173 D N -1.455 118.803 120.400 -0.236 0.000 3.079 173 D HA -0.182 4.458 4.640 -0.000 0.000 0.214 173 D C -0.299 175.798 176.300 -0.337 0.000 1.145 173 D CA 1.757 55.541 54.000 -0.359 0.000 0.958 173 D CB -0.961 39.616 40.800 -0.373 0.000 1.117 173 D HN 0.710 nan 8.370 nan 0.000 0.416 174 L N -0.302 120.771 121.223 -0.251 0.000 2.422 174 L HA 0.491 4.830 4.340 -0.000 0.000 0.264 174 L C -0.309 176.381 176.870 -0.300 0.000 0.984 174 L CA -1.070 53.667 54.840 -0.172 0.000 0.819 174 L CB 1.547 43.551 42.059 -0.091 0.000 1.330 174 L HN -0.206 nan 8.230 nan 0.000 0.410 175 Y N 0.396 120.493 120.300 -0.339 0.000 2.320 175 Y HA 0.516 5.065 4.550 -0.000 0.000 0.324 175 Y C 0.430 176.076 175.900 -0.423 0.000 1.190 175 Y CA -0.170 57.618 58.100 -0.520 0.000 1.215 175 Y CB 2.032 39.841 38.460 -1.084 0.000 1.221 175 Y HN 0.383 nan 8.280 nan 0.000 0.486 176 T N 4.460 119.036 114.554 0.036 0.000 2.881 176 T HA 0.583 4.932 4.350 -0.000 0.000 0.290 176 T C -1.426 173.412 174.700 0.230 0.000 1.000 176 T CA -0.651 61.539 62.100 0.149 0.000 0.978 176 T CB 1.040 69.963 68.868 0.093 0.000 0.997 176 T HN 0.538 nan 8.240 nan 0.000 0.443 177 L N 2.633 124.032 121.223 0.293 0.000 2.350 177 L HA 0.924 5.263 4.340 -0.000 0.000 0.260 177 L C -0.731 176.259 176.870 0.199 0.000 1.015 177 L CA -0.363 54.627 54.840 0.249 0.000 0.821 177 L CB 2.035 44.248 42.059 0.257 0.000 1.370 177 L HN 0.811 nan 8.230 nan 0.000 0.416 178 S N 1.189 117.037 115.700 0.247 0.000 2.638 178 S HA 0.820 5.289 4.470 -0.000 0.000 0.274 178 S C -1.011 173.853 174.600 0.440 0.000 1.157 178 S CA -0.688 57.673 58.200 0.268 0.000 0.826 178 S CB 1.686 64.994 63.200 0.180 0.000 1.139 178 S HN 0.754 nan 8.310 nan 0.000 0.474 179 S N 0.538 116.495 115.700 0.428 0.000 2.543 179 S HA 0.734 5.204 4.470 -0.000 0.000 0.271 179 S C -0.960 173.973 174.600 0.556 0.000 1.148 179 S CA -0.302 58.196 58.200 0.496 0.000 0.914 179 S CB 1.351 64.804 63.200 0.421 0.000 1.096 179 S HN 1.518 nan 8.310 nan 0.000 0.471 180 S N 2.624 118.595 115.700 0.451 0.000 2.578 180 S HA 0.871 5.341 4.470 -0.000 0.000 0.301 180 S C -0.828 173.729 174.600 -0.071 0.000 1.091 180 S CA -0.691 57.649 58.200 0.234 0.000 1.032 180 S CB 1.628 65.000 63.200 0.287 0.000 1.064 180 S HN 1.133 nan 8.310 nan 0.000 0.508 181 V N 2.124 121.805 119.914 -0.388 0.000 2.686 181 V HA 0.794 4.914 4.120 -0.000 0.000 0.306 181 V C -0.613 175.239 176.094 -0.403 0.000 1.065 181 V CA 0.169 62.113 62.300 -0.593 0.000 0.894 181 V CB 1.968 33.033 31.823 -1.264 0.000 1.004 181 V HN 1.327 nan 8.190 nan 0.000 0.424 182 T N 5.329 119.720 114.554 -0.272 0.000 2.824 182 T HA 0.803 5.153 4.350 -0.000 0.000 0.282 182 T C -0.611 173.994 174.700 -0.158 0.000 0.993 182 T CA 0.064 62.052 62.100 -0.186 0.000 0.967 182 T CB 1.342 70.155 68.868 -0.092 0.000 0.960 182 T HN 1.576 nan 8.240 nan 0.000 0.441 183 V N 1.265 121.104 119.914 -0.125 0.000 3.164 183 V HA 0.898 5.017 4.120 -0.000 0.000 0.313 183 V C 0.477 176.561 176.094 -0.016 0.000 1.188 183 V CA -0.751 61.508 62.300 -0.068 0.000 1.058 183 V CB 1.079 32.870 31.823 -0.053 0.000 1.110 183 V HN 1.143 nan 8.190 nan 0.000 0.453 184 T N -1.188 113.371 114.554 0.008 0.000 2.898 184 T HA 0.228 4.578 4.350 -0.000 0.000 0.301 184 T C 1.142 175.880 174.700 0.062 0.000 1.049 184 T CA 0.479 62.595 62.100 0.026 0.000 1.095 184 T CB 0.870 69.749 68.868 0.020 0.000 0.976 184 T HN 0.848 nan 8.240 nan 0.000 0.539 185 S N 1.482 117.220 115.700 0.062 0.000 2.383 185 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 185 S C 2.349 176.993 174.600 0.074 0.000 1.030 185 S CA 1.440 59.692 58.200 0.086 0.000 1.002 185 S CB -0.655 62.581 63.200 0.061 0.000 0.829 185 S HN 0.943 nan 8.310 nan 0.000 0.467 186 S N 1.003 116.731 115.700 0.047 0.000 2.453 186 S HA -0.055 4.414 4.470 -0.000 0.000 0.231 186 S C 1.761 176.385 174.600 0.039 0.000 1.005 186 S CA 1.115 59.333 58.200 0.029 0.000 0.949 186 S CB -0.751 62.459 63.200 0.017 0.000 0.774 186 S HN 0.459 nan 8.310 nan 0.000 0.510 187 T N 0.101 114.696 114.554 0.069 0.000 2.770 187 T HA 0.014 4.364 4.350 -0.000 0.000 0.263 187 T C 0.025 174.820 174.700 0.159 0.000 1.039 187 T CA 0.921 63.077 62.100 0.094 0.000 1.142 187 T CB -0.137 68.784 68.868 0.089 0.000 0.868 187 T HN 0.676 nan 8.240 nan 0.000 0.435 188 W N 2.537 123.827 121.300 -0.015 0.000 2.883 188 W HA 0.436 5.096 4.660 -0.000 0.000 0.335 188 W C -2.409 174.108 176.519 -0.004 0.000 1.083 188 W CA -2.204 55.136 57.345 -0.009 0.000 1.233 188 W CB 1.678 31.128 29.460 -0.018 0.000 1.412 188 W HN -0.171 nan 8.180 nan 0.000 0.490 189 P HA 0.008 nan 4.420 nan 0.000 0.256 189 P C 0.900 177.839 177.300 -0.602 0.000 1.384 189 P CA 0.564 62.781 63.100 -1.471 0.000 0.879 189 P CB 0.223 30.967 31.700 -1.594 0.000 1.403 190 S N -1.231 114.302 115.700 -0.279 0.000 2.406 190 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 190 S C 1.013 175.562 174.600 -0.085 0.000 1.020 190 S CA 0.414 58.526 58.200 -0.148 0.000 0.965 190 S CB -0.626 62.527 63.200 -0.079 0.000 0.798 190 S HN 0.237 nan 8.310 nan 0.000 0.488 191 Q N 1.282 121.064 119.800 -0.030 0.000 2.226 191 Q HA 0.557 4.897 4.340 -0.000 0.000 0.256 191 Q C -0.834 175.227 176.000 0.101 0.000 0.962 191 Q CA -0.547 55.279 55.803 0.039 0.000 0.887 191 Q CB 1.733 30.515 28.738 0.073 0.000 1.282 191 Q HN 0.222 nan 8.270 nan 0.000 0.449 192 S N 1.568 117.335 115.700 0.111 0.000 2.549 192 S HA 0.340 4.810 4.470 -0.000 0.000 0.279 192 S C -0.208 174.539 174.600 0.246 0.000 1.321 192 S CA -0.181 58.122 58.200 0.171 0.000 1.054 192 S CB 0.207 63.477 63.200 0.117 0.000 0.899 192 S HN 0.353 nan 8.310 nan 0.000 0.497 193 I N 2.746 123.522 120.570 0.342 0.000 2.468 193 I HA 0.249 4.418 4.170 -0.000 0.000 0.285 193 I C -0.425 175.888 176.117 0.326 0.000 1.039 193 I CA -0.336 61.148 61.300 0.306 0.000 1.074 193 I CB 2.042 40.168 38.000 0.211 0.000 1.228 193 I HN 0.447 nan 8.210 nan 0.000 0.436 194 T N 4.411 119.142 114.554 0.295 0.000 2.779 194 T HA 0.143 4.493 4.350 -0.000 0.000 0.280 194 T C -0.174 174.629 174.700 0.171 0.000 0.987 194 T CA -0.282 61.930 62.100 0.187 0.000 0.966 194 T CB 1.326 70.253 68.868 0.099 0.000 0.933 194 T HN 0.595 nan 8.240 nan 0.000 0.442 195 c N 5.697 124.188 118.600 -0.183 0.000 2.409 195 c HA 0.011 4.580 4.570 -0.000 0.000 0.398 195 c C 0.373 174.263 174.090 -0.334 0.000 1.507 195 c CA -0.292 55.668 56.329 -0.615 0.000 1.460 195 c CB -1.812 40.291 42.510 -0.679 0.000 2.472 195 c HN 0.699 nan 8.230 nan 0.000 0.614 196 N N 5.148 123.640 118.700 -0.348 0.000 2.407 196 N HA 0.527 5.267 4.740 -0.000 0.000 0.277 196 N C -1.134 174.234 175.510 -0.237 0.000 0.995 196 N CA -0.442 52.478 53.050 -0.217 0.000 0.903 196 N CB 1.790 40.195 38.487 -0.136 0.000 1.218 196 N HN 0.361 nan 8.380 nan 0.000 0.487 197 V N 0.725 120.523 119.914 -0.194 0.000 2.588 197 V HA 0.763 4.882 4.120 -0.000 0.000 0.304 197 V C -0.413 175.597 176.094 -0.141 0.000 1.042 197 V CA -0.820 61.365 62.300 -0.193 0.000 0.877 197 V CB 1.613 33.304 31.823 -0.219 0.000 0.996 197 V HN 0.842 nan 8.190 nan 0.000 0.425 198 A N 2.810 125.553 122.820 -0.128 0.000 2.356 198 A HA 0.699 5.019 4.320 -0.000 0.000 0.310 198 A C -0.830 176.720 177.584 -0.057 0.000 1.075 198 A CA -0.483 51.504 52.037 -0.083 0.000 0.746 198 A CB 0.932 19.887 19.000 -0.074 0.000 1.221 198 A HN 0.993 nan 8.150 nan 0.000 0.443 199 H N 4.750 123.725 119.070 -0.159 0.000 2.736 199 H HA 0.275 4.830 4.556 -0.001 0.000 0.271 199 H C -2.176 173.096 175.328 -0.093 0.000 1.184 199 H CA -2.019 53.932 56.048 -0.161 0.000 1.378 199 H CB 1.499 31.154 29.762 -0.179 0.000 1.428 199 H HN 0.379 nan 8.280 nan 0.000 0.500 200 P HA -0.215 nan 4.420 nan 0.000 0.216 200 P C 1.462 178.591 177.300 -0.285 0.000 1.157 200 P CA 2.096 65.072 63.100 -0.206 0.000 0.880 200 P CB 0.148 31.755 31.700 -0.155 0.000 0.791 201 A N -0.109 122.421 122.820 -0.482 0.000 1.948 201 A HA -0.210 4.109 4.320 -0.000 0.000 0.220 201 A C 2.153 179.587 177.584 -0.250 0.000 1.177 201 A CA 2.534 54.347 52.037 -0.373 0.000 0.636 201 A CB -1.470 17.279 19.000 -0.417 0.000 0.815 201 A HN 0.394 nan 8.150 nan 0.000 0.449 202 S N -2.331 113.195 115.700 -0.291 0.000 2.557 202 S HA 0.305 4.774 4.470 -0.000 0.000 0.223 202 S C 0.545 175.134 174.600 -0.018 0.000 0.969 202 S CA 0.711 58.897 58.200 -0.023 0.000 0.927 202 S CB -0.287 63.033 63.200 0.201 0.000 0.806 202 S HN 0.695 nan 8.310 nan 0.000 0.489 203 S N 1.222 116.881 115.700 -0.069 0.000 3.549 203 S HA -0.132 4.338 4.470 -0.000 0.000 0.366 203 S C 0.071 174.660 174.600 -0.018 0.000 1.012 203 S CA 0.962 59.136 58.200 -0.043 0.000 1.141 203 S CB -2.082 61.100 63.200 -0.029 0.000 0.910 203 S HN 0.778 nan 8.310 nan 0.000 0.471 204 T N 1.689 116.240 114.554 -0.004 0.000 2.799 204 T HA 0.564 4.914 4.350 -0.000 0.000 0.286 204 T C -0.044 174.645 174.700 -0.018 0.000 0.973 204 T CA -0.422 61.682 62.100 0.008 0.000 1.035 204 T CB 1.346 70.244 68.868 0.050 0.000 0.932 204 T HN 0.248 nan 8.240 nan 0.000 0.469 205 K N 2.589 122.972 120.400 -0.028 0.000 2.601 205 K HA 0.676 4.995 4.320 -0.000 0.000 0.249 205 K C -1.812 174.761 176.600 -0.045 0.000 0.966 205 K CA -0.633 55.629 56.287 -0.042 0.000 0.827 205 K CB 1.542 34.020 32.500 -0.037 0.000 1.178 205 K HN 0.402 nan 8.250 nan 0.000 0.437 206 V N 3.300 123.176 119.914 -0.064 0.000 2.888 206 V HA 0.593 4.712 4.120 -0.000 0.000 0.309 206 V C -1.755 174.293 176.094 -0.076 0.000 1.114 206 V CA -0.592 61.670 62.300 -0.062 0.000 0.940 206 V CB 2.216 33.998 31.823 -0.069 0.000 1.021 206 V HN 0.876 nan 8.190 nan 0.000 0.426 207 D N 4.824 125.191 120.400 -0.055 0.000 2.248 207 D HA 0.568 5.208 4.640 -0.000 0.000 0.246 207 D C -0.921 175.358 176.300 -0.035 0.000 1.027 207 D CA -0.486 53.482 54.000 -0.054 0.000 0.853 207 D CB 2.016 42.801 40.800 -0.026 0.000 1.243 207 D HN 0.347 nan 8.370 nan 0.000 0.462 208 K N 1.658 122.034 120.400 -0.040 0.000 2.579 208 K HA 0.227 4.546 4.320 -0.000 0.000 0.250 208 K C -0.370 176.260 176.600 0.049 0.000 0.952 208 K CA -0.587 55.703 56.287 0.005 0.000 0.857 208 K CB 2.665 35.161 32.500 -0.006 0.000 1.123 208 K HN 0.271 nan 8.250 nan 0.000 0.433 209 K N 3.745 124.198 120.400 0.088 0.000 2.322 209 K HA 0.207 4.527 4.320 -0.000 0.000 0.283 209 K C 0.069 176.786 176.600 0.194 0.000 1.042 209 K CA -0.547 55.828 56.287 0.146 0.000 0.958 209 K CB 0.564 33.143 32.500 0.132 0.000 0.984 209 K HN 0.385 nan 8.250 nan 0.000 0.473 210 I N 4.163 124.896 120.570 0.271 0.000 2.379 210 I HA 0.120 4.290 4.170 -0.000 0.000 0.290 210 I C 0.074 176.478 176.117 0.478 0.000 1.063 210 I CA 0.226 61.709 61.300 0.304 0.000 1.351 210 I CB 0.444 38.553 38.000 0.181 0.000 1.410 210 I HN 0.644 nan 8.210 nan 0.000 0.505 211 E N 7.473 127.897 120.200 0.373 0.000 2.212 211 E HA 0.504 4.854 4.350 -0.000 0.000 0.268 211 E C -2.358 174.449 176.600 0.345 0.000 0.902 211 E CA -1.699 54.900 56.400 0.330 0.000 0.779 211 E CB 1.640 31.443 29.700 0.171 0.000 1.172 211 E HN 0.349 nan 8.360 nan 0.000 0.409 212 P HA 0.025 nan 4.420 nan 0.000 0.266 212 P C -0.663 176.721 177.300 0.141 0.000 1.195 212 P CA 0.172 63.407 63.100 0.226 0.000 0.768 212 P CB 0.575 32.283 31.700 0.013 0.000 0.838 213 R N 0.000 120.581 120.500 0.136 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 R CA 0.000 56.151 56.100 0.086 0.000 0.921 213 R CB 0.000 30.346 30.300 0.077 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535