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 3ijq_1_A DATA FIRST_RESID 46 DATA SEQUENCE MKMTFFPYEL KLRHVFTVAT YSRTTTPDVQ VEIEYEGVTG YGEASMPPYL DATA SEQUENCE GETVESVMNF LKKVNLEQFS DPFQLEDILS YVDSLSPKDT AAKAAVDIAL DATA SEQUENCE HDLVGKLLGA PWYKIWGLNK EKTPSTTFTI GIDTPDVVRA KTKECAGLFN DATA SEQUENCE ILKVKLGRDN DKEMIETIRS VTDLPIAVDA NQGWKDRQYA LDMIHWLKEK DATA SEQUENCE GIVMIEQPMP KEQLDDIAWV TQQSPLPVFA DESLQRLGDV AALKGAFTGI DATA SEQUENCE NIKLMKCTGM REAWKMVTLA HALGMRVMVG CMTETSCAIS AASQFSPAVD DATA SEQUENCE FADLDGNLLI SNDRFKGVEV VNGKITLNDL PGIGVMK 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.379 176.300 0.131 0.000 1.140 46 M CA 0.000 55.417 55.300 0.194 0.000 0.988 46 M CB 0.000 32.709 32.600 0.181 0.000 1.302 47 K N 2.115 122.582 120.400 0.111 0.000 2.244 47 K HA 0.761 5.087 4.320 0.010 0.000 0.260 47 K C -1.385 175.278 176.600 0.105 0.000 0.951 47 K CA -0.515 55.830 56.287 0.096 0.000 0.826 47 K CB 2.851 35.393 32.500 0.070 0.000 1.108 47 K HN 0.819 nan 8.250 nan 0.000 0.433 48 M N 2.860 122.541 119.600 0.135 0.000 2.227 48 M HA 0.274 4.760 4.480 0.010 0.000 0.335 48 M C -0.841 175.597 176.300 0.230 0.000 1.053 48 M CA -0.206 55.202 55.300 0.180 0.000 0.973 48 M CB 1.390 34.112 32.600 0.204 0.000 1.623 48 M HN 0.747 nan 8.290 nan 0.000 0.434 49 T N 1.687 116.370 114.554 0.215 0.000 2.924 49 T HA 0.878 5.234 4.350 0.010 0.000 0.291 49 T C -0.861 173.995 174.700 0.260 0.000 1.045 49 T CA -0.672 61.500 62.100 0.119 0.000 1.015 49 T CB 1.555 70.482 68.868 0.097 0.000 1.103 49 T HN 0.646 nan 8.240 nan 0.000 0.496 50 F N -0.160 119.865 119.950 0.126 0.000 2.672 50 F HA 0.771 5.303 4.527 0.009 0.000 0.311 50 F C -1.818 174.058 175.800 0.126 0.000 1.113 50 F CA -2.035 55.974 58.000 0.015 0.000 0.996 50 F CB 0.948 39.944 39.000 -0.007 0.000 1.286 50 F HN 0.807 nan 8.300 nan 0.000 0.441 51 F N -0.635 119.443 119.950 0.214 0.000 2.631 51 F HA 0.930 5.461 4.527 0.007 0.000 0.308 51 F C -3.360 172.562 175.800 0.204 0.000 1.097 51 F CA -3.212 54.877 58.000 0.148 0.000 0.952 51 F CB 1.415 40.463 39.000 0.080 0.000 1.307 51 F HN 0.190 nan 8.300 nan 0.000 0.450 52 P HA 0.119 nan 4.420 nan 0.000 0.268 52 P C -1.592 175.947 177.300 0.397 0.000 1.205 52 P CA 0.402 63.666 63.100 0.274 0.000 0.771 52 P CB 0.199 32.022 31.700 0.205 0.000 0.858 53 Y N 1.349 121.734 120.300 0.141 0.000 2.484 53 Y HA 0.204 4.759 4.550 0.009 0.000 0.348 53 Y C -0.037 175.912 175.900 0.081 0.000 1.103 53 Y CA -0.863 57.326 58.100 0.147 0.000 1.317 53 Y CB 0.737 39.284 38.460 0.144 0.000 1.096 53 Y HN 0.310 nan 8.280 nan 0.000 0.568 54 E N 4.996 125.100 120.200 -0.160 0.000 2.415 54 E HA 0.184 4.540 4.350 0.010 0.000 0.263 54 E C -0.940 175.518 176.600 -0.238 0.000 0.995 54 E CA -0.121 56.198 56.400 -0.136 0.000 0.915 54 E CB 0.613 30.256 29.700 -0.096 0.000 0.951 54 E HN 0.687 nan 8.360 nan 0.000 0.449 55 L N 5.025 126.194 121.223 -0.090 0.000 2.305 55 L HA 0.289 4.635 4.340 0.010 0.000 0.281 55 L C 0.147 176.976 176.870 -0.069 0.000 1.085 55 L CA -0.715 54.088 54.840 -0.063 0.000 0.813 55 L CB 0.823 42.886 42.059 0.007 0.000 1.157 55 L HN 0.375 nan 8.230 nan 0.000 0.436 56 K N 5.422 125.777 120.400 -0.075 0.000 2.253 56 K HA 0.468 4.794 4.320 0.010 0.000 0.277 56 K C -0.452 176.116 176.600 -0.053 0.000 1.053 56 K CA -0.395 55.855 56.287 -0.061 0.000 0.892 56 K CB 1.499 33.959 32.500 -0.067 0.000 1.102 56 K HN 0.504 nan 8.250 nan 0.000 0.469 57 L N 3.467 124.661 121.223 -0.048 0.000 2.397 57 L HA 0.263 4.609 4.340 0.010 0.000 0.271 57 L C 1.856 178.670 176.870 -0.093 0.000 1.148 57 L CA -0.353 54.451 54.840 -0.060 0.000 0.825 57 L CB 0.504 42.549 42.059 -0.024 0.000 1.117 57 L HN 0.486 nan 8.230 nan 0.000 0.456 58 R N 0.784 121.185 120.500 -0.164 0.000 2.096 58 R HA -0.036 4.309 4.340 0.010 0.000 0.235 58 R C 0.096 176.028 176.300 -0.614 0.000 1.127 58 R CA 1.010 56.871 56.100 -0.397 0.000 0.968 58 R CB -0.080 29.928 30.300 -0.486 0.000 0.861 58 R HN 0.574 nan 8.270 nan 0.000 0.440 59 H N -1.958 117.152 119.070 0.066 0.000 2.977 59 H HA 0.190 4.752 4.556 0.010 0.000 0.350 59 H C -0.675 174.701 175.328 0.081 0.000 1.238 59 H CA -1.091 54.996 56.048 0.066 0.000 1.124 59 H CB 1.105 30.911 29.762 0.073 0.000 1.866 59 H HN -0.261 nan 8.280 nan 0.000 0.550 60 V N 2.359 122.387 119.914 0.189 0.000 2.475 60 V HA -0.147 3.978 4.120 0.010 0.000 0.292 60 V C 0.120 176.300 176.094 0.142 0.000 1.003 60 V CA 0.647 63.012 62.300 0.108 0.000 1.120 60 V CB -1.119 30.725 31.823 0.036 0.000 0.937 60 V HN 0.406 nan 8.190 nan 0.000 0.476 61 F N 4.876 124.809 119.950 -0.029 0.000 2.410 61 F HA 0.561 5.094 4.527 0.010 0.000 0.349 61 F C 0.506 176.260 175.800 -0.076 0.000 1.117 61 F CA -0.096 57.884 58.000 -0.034 0.000 1.104 61 F CB 1.431 40.426 39.000 -0.009 0.000 1.122 61 F HN 0.473 nan 8.300 nan 0.000 0.483 62 T N 5.815 120.022 114.554 -0.578 0.000 2.848 62 T HA 0.605 4.961 4.350 0.010 0.000 0.285 62 T C -1.147 173.236 174.700 -0.528 0.000 0.995 62 T CA -0.643 61.198 62.100 -0.431 0.000 0.970 62 T CB 1.384 70.085 68.868 -0.279 0.000 0.976 62 T HN 0.506 nan 8.240 nan 0.000 0.441 63 V N 0.326 120.032 119.914 -0.348 0.000 2.623 63 V HA 0.936 5.062 4.120 0.010 0.000 0.304 63 V C 0.582 176.523 176.094 -0.256 0.000 1.054 63 V CA -0.255 61.857 62.300 -0.315 0.000 0.882 63 V CB 0.389 32.040 31.823 -0.287 0.000 1.002 63 V HN 1.325 nan 8.190 nan 0.000 0.424 64 A N 4.505 127.200 122.820 -0.208 0.000 5.093 64 A HA -0.296 4.030 4.320 0.010 0.000 0.329 64 A C 1.608 179.123 177.584 -0.115 0.000 1.836 64 A CA 2.903 54.847 52.037 -0.154 0.000 0.707 64 A CB -2.315 16.579 19.000 -0.177 0.000 1.389 64 A HN 2.465 nan 8.150 nan 0.000 0.383 65 T N -5.113 109.392 114.554 -0.083 0.000 3.085 65 T HA 0.499 4.855 4.350 0.010 0.000 0.264 65 T C -0.001 174.713 174.700 0.024 0.000 1.019 65 T CA 0.995 63.075 62.100 -0.034 0.000 0.910 65 T CB 0.242 69.103 68.868 -0.011 0.000 1.059 65 T HN 1.203 nan 8.240 nan 0.000 0.542 66 Y N 2.394 122.602 120.300 -0.154 0.000 2.342 66 Y HA 0.654 5.210 4.550 0.009 0.000 0.338 66 Y C -0.634 175.223 175.900 -0.072 0.000 0.965 66 Y CA -1.567 56.472 58.100 -0.101 0.000 1.159 66 Y CB 1.287 39.680 38.460 -0.112 0.000 1.157 66 Y HN 0.069 nan 8.280 nan 0.000 0.486 67 S N 6.730 122.055 115.700 -0.625 0.000 2.501 67 S HA 0.846 5.322 4.470 0.010 0.000 0.301 67 S C -0.949 173.260 174.600 -0.652 0.000 1.096 67 S CA -0.964 56.948 58.200 -0.481 0.000 1.063 67 S CB 1.659 64.708 63.200 -0.252 0.000 1.042 67 S HN 0.793 nan 8.310 nan 0.000 0.494 68 R N -0.788 119.517 120.500 -0.325 0.000 2.733 68 R HA 0.651 4.997 4.340 0.010 0.000 0.272 68 R C -0.634 175.661 176.300 -0.009 0.000 1.029 68 R CA -0.921 55.068 56.100 -0.184 0.000 0.888 68 R CB 0.589 30.816 30.300 -0.122 0.000 1.251 68 R HN 0.573 nan 8.270 nan 0.000 0.464 69 T N -2.985 111.576 114.554 0.012 0.000 3.209 69 T HA 0.238 4.594 4.350 0.010 0.000 0.295 69 T C -0.014 174.697 174.700 0.018 0.000 0.977 69 T CA 0.379 62.496 62.100 0.028 0.000 0.922 69 T CB 0.051 68.929 68.868 0.016 0.000 1.152 69 T HN 0.836 nan 8.240 nan 0.000 0.527 70 T N -1.484 113.089 114.554 0.032 0.000 2.787 70 T HA 0.696 5.052 4.350 0.010 0.000 0.297 70 T C -1.332 173.395 174.700 0.044 0.000 1.221 70 T CA -0.670 61.442 62.100 0.019 0.000 1.006 70 T CB 1.993 70.871 68.868 0.015 0.000 1.328 70 T HN -0.012 nan 8.240 nan 0.000 0.509 71 T N 2.509 117.076 114.554 0.022 0.000 3.293 71 T HA 0.525 4.881 4.350 0.010 0.000 0.320 71 T C -3.060 171.654 174.700 0.022 0.000 0.995 71 T CA -0.792 61.327 62.100 0.032 0.000 1.041 71 T CB 1.704 70.573 68.868 0.002 0.000 1.058 71 T HN 0.466 nan 8.240 nan 0.000 0.453 72 P HA 0.256 nan 4.420 nan 0.000 0.265 72 P C -0.693 176.624 177.300 0.028 0.000 1.193 72 P CA 0.146 63.263 63.100 0.027 0.000 0.765 72 P CB 0.531 32.244 31.700 0.021 0.000 0.823 73 D N 2.052 122.485 120.400 0.055 0.000 2.803 73 D HA 0.292 4.938 4.640 0.010 0.000 0.218 73 D C -1.756 174.606 176.300 0.104 0.000 1.245 73 D CA -0.348 53.698 54.000 0.076 0.000 0.821 73 D CB 2.186 43.056 40.800 0.116 0.000 1.626 73 D HN -0.039 nan 8.370 nan 0.000 0.487 74 V N 3.330 123.283 119.914 0.065 0.000 2.540 74 V HA 0.336 4.462 4.120 0.010 0.000 0.302 74 V C -0.300 175.772 176.094 -0.038 0.000 1.035 74 V CA -0.748 61.577 62.300 0.041 0.000 0.873 74 V CB 1.810 33.665 31.823 0.053 0.000 0.992 74 V HN 0.462 nan 8.190 nan 0.000 0.428 75 Q N 3.286 122.959 119.800 -0.212 0.000 2.257 75 Q HA 0.609 4.955 4.340 0.010 0.000 0.255 75 Q C -0.766 175.051 176.000 -0.304 0.000 0.920 75 Q CA -0.305 55.306 55.803 -0.320 0.000 0.927 75 Q CB 2.336 30.710 28.738 -0.608 0.000 1.229 75 Q HN 0.535 nan 8.270 nan 0.000 0.433 76 V N 2.046 121.922 119.914 -0.063 0.000 2.715 76 V HA 0.489 4.615 4.120 0.010 0.000 0.310 76 V C -0.281 175.876 176.094 0.106 0.000 1.054 76 V CA -0.734 61.599 62.300 0.054 0.000 0.928 76 V CB 2.259 34.113 31.823 0.052 0.000 1.007 76 V HN 0.702 nan 8.190 nan 0.000 0.437 77 E N 3.432 123.707 120.200 0.124 0.000 2.290 77 E HA 0.577 4.933 4.350 0.010 0.000 0.274 77 E C -1.554 175.072 176.600 0.042 0.000 0.889 77 E CA -0.549 55.888 56.400 0.061 0.000 0.760 77 E CB 2.950 32.716 29.700 0.110 0.000 1.206 77 E HN 0.495 nan 8.360 nan 0.000 0.419 78 I N 2.195 122.748 120.570 -0.028 0.000 2.410 78 I HA 0.227 4.403 4.170 0.010 0.000 0.286 78 I C -0.116 175.994 176.117 -0.012 0.000 1.009 78 I CA -0.661 60.642 61.300 0.004 0.000 1.111 78 I CB 1.562 39.557 38.000 -0.010 0.000 1.262 78 I HN 0.374 nan 8.210 nan 0.000 0.443 79 E N 6.797 127.019 120.200 0.037 0.000 2.204 79 E HA 0.318 4.674 4.350 0.010 0.000 0.276 79 E C -2.032 174.652 176.600 0.141 0.000 0.974 79 E CA -0.537 55.894 56.400 0.051 0.000 0.815 79 E CB 2.299 32.020 29.700 0.035 0.000 1.119 79 E HN 0.487 nan 8.360 nan 0.000 0.393 80 Y N 2.683 122.969 120.300 -0.024 0.000 2.323 80 Y HA 0.129 4.684 4.550 0.009 0.000 0.322 80 Y C -0.683 175.214 175.900 -0.005 0.000 1.133 80 Y CA -0.579 57.516 58.100 -0.009 0.000 1.093 80 Y CB 0.781 39.230 38.460 -0.019 0.000 1.203 80 Y HN 0.750 nan 8.280 nan 0.000 0.427 81 E N 4.426 124.333 120.200 -0.489 0.000 2.199 81 E HA -0.284 4.072 4.350 0.010 0.000 0.208 81 E C 1.138 177.632 176.600 -0.176 0.000 1.310 81 E CA 1.144 57.296 56.400 -0.413 0.000 0.709 81 E CB -1.352 27.948 29.700 -0.666 0.000 1.127 81 E HN 1.388 nan 8.360 nan 0.000 0.354 82 G N -1.501 107.243 108.800 -0.093 0.000 2.184 82 G HA2 -0.367 3.599 3.960 0.010 0.000 0.264 82 G HA3 -0.367 3.599 3.960 0.010 0.000 0.264 82 G C 0.393 175.286 174.900 -0.012 0.000 0.975 82 G CA 0.284 45.360 45.100 -0.040 0.000 0.642 82 G HN 0.388 nan 8.290 nan 0.000 0.536 83 V N 1.244 121.162 119.914 0.007 0.000 2.472 83 V HA 0.686 4.812 4.120 0.010 0.000 0.290 83 V C 0.390 176.479 176.094 -0.008 0.000 1.037 83 V CA 0.049 62.362 62.300 0.022 0.000 0.908 83 V CB 1.793 33.657 31.823 0.068 0.000 0.985 83 V HN 0.267 nan 8.190 nan 0.000 0.454 84 T N 3.371 117.879 114.554 -0.076 0.000 2.792 84 T HA 0.614 4.970 4.350 0.010 0.000 0.280 84 T C 0.240 174.728 174.700 -0.354 0.000 0.990 84 T CA -0.398 61.577 62.100 -0.208 0.000 0.960 84 T CB 1.535 70.235 68.868 -0.280 0.000 0.939 84 T HN 0.947 nan 8.240 nan 0.000 0.439 85 G N 1.916 110.525 108.800 -0.319 0.000 2.379 85 G HA2 0.589 4.555 3.960 0.010 0.000 0.327 85 G HA3 0.589 4.555 3.960 0.010 0.000 0.327 85 G C -1.383 173.301 174.900 -0.361 0.000 1.145 85 G CA -0.463 44.473 45.100 -0.274 0.000 0.905 85 G HN 0.582 nan 8.290 nan 0.000 0.466 86 Y N 0.657 120.941 120.300 -0.027 0.000 2.323 86 Y HA 0.614 5.169 4.550 0.009 0.000 0.331 86 Y C 0.935 176.773 175.900 -0.103 0.000 1.092 86 Y CA -0.180 57.889 58.100 -0.052 0.000 1.150 86 Y CB 2.278 40.644 38.460 -0.158 0.000 1.200 86 Y HN 0.701 nan 8.280 nan 0.000 0.472 87 G N 1.322 110.177 108.800 0.091 0.000 2.630 87 G HA2 0.656 4.622 3.960 0.010 0.000 0.296 87 G HA3 0.656 4.622 3.960 0.010 0.000 0.296 87 G C -1.779 173.130 174.900 0.015 0.000 1.285 87 G CA -0.784 44.327 45.100 0.018 0.000 0.958 87 G HN 0.559 nan 8.290 nan 0.000 0.479 88 E N -1.177 119.016 120.200 -0.011 0.000 2.390 88 E HA 0.596 4.952 4.350 0.010 0.000 0.280 88 E C -1.563 175.026 176.600 -0.018 0.000 0.992 88 E CA -1.012 55.384 56.400 -0.006 0.000 0.790 88 E CB 2.116 31.820 29.700 0.006 0.000 1.248 88 E HN 0.912 nan 8.360 nan 0.000 0.447 89 A N 2.264 125.076 122.820 -0.014 0.000 2.353 89 A HA 0.573 4.898 4.320 0.010 0.000 0.299 89 A C -1.089 176.487 177.584 -0.014 0.000 1.089 89 A CA -0.485 51.535 52.037 -0.028 0.000 0.736 89 A CB 1.844 20.820 19.000 -0.042 0.000 1.195 89 A HN 0.339 nan 8.150 nan 0.000 0.447 90 S N 1.969 117.653 115.700 -0.027 0.000 2.475 90 S HA 0.729 5.205 4.470 0.010 0.000 0.298 90 S C -0.645 173.920 174.600 -0.058 0.000 1.119 90 S CA -0.448 57.736 58.200 -0.026 0.000 1.085 90 S CB 0.294 63.476 63.200 -0.029 0.000 1.028 90 S HN 0.519 nan 8.310 nan 0.000 0.489 91 M N 5.616 125.181 119.600 -0.058 0.000 1.986 91 M HA 0.376 4.862 4.480 0.010 0.000 0.247 91 M C -2.718 173.506 176.300 -0.126 0.000 0.851 91 M CA -1.716 53.526 55.300 -0.097 0.000 0.785 91 M CB 1.272 33.828 32.600 -0.073 0.000 1.554 91 M HN 0.285 nan 8.290 nan 0.000 0.361 92 P HA 0.022 nan 4.420 nan 0.000 0.258 92 P C -1.677 175.425 177.300 -0.331 0.000 1.187 92 P CA -0.595 62.342 63.100 -0.272 0.000 0.767 92 P CB 0.028 31.372 31.700 -0.594 0.000 0.770 93 P HA -0.155 nan 4.420 nan 0.000 0.247 93 P C -0.100 177.079 177.300 -0.202 0.000 1.215 93 P CA 1.235 64.271 63.100 -0.108 0.000 0.752 93 P CB -0.662 31.047 31.700 0.015 0.000 0.927 94 Y N -3.657 116.533 120.300 -0.184 0.000 2.707 94 Y HA 0.487 5.043 4.550 0.010 0.000 0.249 94 Y C 0.855 176.696 175.900 -0.099 0.000 1.166 94 Y CA -0.668 57.306 58.100 -0.210 0.000 1.184 94 Y CB -0.422 37.896 38.460 -0.237 0.000 1.240 94 Y HN -0.249 nan 8.280 nan 0.000 0.547 95 L N 0.807 121.844 121.223 -0.310 0.000 3.168 95 L HA 0.524 4.870 4.340 0.010 0.000 0.277 95 L C 1.375 178.165 176.870 -0.133 0.000 1.245 95 L CA 0.358 55.068 54.840 -0.217 0.000 1.035 95 L CB 0.688 42.548 42.059 -0.331 0.000 1.399 95 L HN 0.622 nan 8.230 nan 0.000 0.580 96 G N 0.137 108.875 108.800 -0.103 0.000 2.320 96 G HA2 -0.262 3.704 3.960 0.010 0.000 0.242 96 G HA3 -0.262 3.704 3.960 0.010 0.000 0.242 96 G C 0.304 175.157 174.900 -0.078 0.000 1.033 96 G CA 0.050 45.103 45.100 -0.078 0.000 0.620 96 G HN 0.446 nan 8.290 nan 0.000 0.517 97 E N 0.791 120.933 120.200 -0.096 0.000 2.250 97 E HA 0.623 4.979 4.350 0.010 0.000 0.269 97 E C 0.394 176.957 176.600 -0.063 0.000 1.018 97 E CA 0.061 56.412 56.400 -0.081 0.000 0.873 97 E CB 1.588 31.228 29.700 -0.100 0.000 1.134 97 E HN 0.507 nan 8.360 nan 0.000 0.403 98 T N -3.381 111.151 114.554 -0.035 0.000 2.778 98 T HA 0.195 4.551 4.350 0.010 0.000 0.293 98 T C 0.847 175.552 174.700 0.009 0.000 1.144 98 T CA -0.775 61.317 62.100 -0.013 0.000 1.010 98 T CB 0.670 69.537 68.868 -0.003 0.000 1.325 98 T HN 0.103 nan 8.240 nan 0.000 0.515 99 V N 0.679 120.610 119.914 0.029 0.000 2.469 99 V HA -0.110 4.016 4.120 0.010 0.000 0.251 99 V C 2.689 178.823 176.094 0.067 0.000 1.064 99 V CA 2.211 64.544 62.300 0.055 0.000 1.066 99 V CB -0.932 30.931 31.823 0.066 0.000 0.667 99 V HN 0.939 nan 8.190 nan 0.000 0.461 100 E N 0.450 120.682 120.200 0.053 0.000 2.016 100 E HA -0.171 4.185 4.350 0.010 0.000 0.190 100 E C 2.486 179.122 176.600 0.060 0.000 0.985 100 E CA 1.460 57.896 56.400 0.060 0.000 0.802 100 E CB -0.140 29.588 29.700 0.046 0.000 0.762 100 E HN 0.726 nan 8.360 nan 0.000 0.448 101 S N 0.293 116.016 115.700 0.039 0.000 2.365 101 S HA -0.179 4.297 4.470 0.010 0.000 0.225 101 S C 2.160 176.796 174.600 0.059 0.000 1.039 101 S CA 1.610 59.832 58.200 0.037 0.000 1.033 101 S CB -0.827 62.373 63.200 -0.001 0.000 0.887 101 S HN 0.099 nan 8.310 nan 0.000 0.447 102 V N 2.042 121.977 119.914 0.036 0.000 2.261 102 V HA -0.133 3.993 4.120 0.010 0.000 0.246 102 V C 2.831 178.960 176.094 0.058 0.000 1.047 102 V CA 1.991 64.311 62.300 0.034 0.000 1.015 102 V CB -0.750 31.074 31.823 0.002 0.000 0.642 102 V HN 0.454 nan 8.190 nan 0.000 0.446 103 M N 0.007 119.664 119.600 0.094 0.000 2.108 103 M HA -0.188 4.298 4.480 0.010 0.000 0.261 103 M C 1.982 178.374 176.300 0.153 0.000 1.066 103 M CA 1.762 57.167 55.300 0.174 0.000 1.107 103 M CB -1.663 31.072 32.600 0.225 0.000 1.356 103 M HN 0.498 nan 8.290 nan 0.000 0.406 104 N N -0.570 118.201 118.700 0.119 0.000 2.142 104 N HA -0.155 4.591 4.740 0.010 0.000 0.186 104 N C 1.656 177.200 175.510 0.057 0.000 1.023 104 N CA 0.869 53.976 53.050 0.096 0.000 0.852 104 N CB -0.171 38.367 38.487 0.085 0.000 0.998 104 N HN 0.147 nan 8.380 nan 0.000 0.424 105 F N 2.133 122.049 119.950 -0.057 0.000 2.069 105 F HA -0.098 4.435 4.527 0.009 0.000 0.298 105 F C 1.899 177.608 175.800 -0.152 0.000 1.113 105 F CA 1.235 59.178 58.000 -0.095 0.000 1.214 105 F CB -0.396 38.537 39.000 -0.112 0.000 0.978 105 F HN -0.053 nan 8.300 nan 0.000 0.474 106 L N 0.140 121.233 121.223 -0.217 0.000 2.187 106 L HA -0.260 4.086 4.340 0.010 0.000 0.213 106 L C 2.342 178.962 176.870 -0.417 0.000 1.100 106 L CA 1.476 55.967 54.840 -0.582 0.000 0.765 106 L CB -0.648 40.632 42.059 -1.298 0.000 0.904 106 L HN 0.172 nan 8.230 nan 0.000 0.437 107 K N 0.004 120.342 120.400 -0.103 0.000 2.217 107 K HA -0.102 4.224 4.320 0.010 0.000 0.202 107 K C 1.818 178.404 176.600 -0.023 0.000 1.051 107 K CA 0.776 57.138 56.287 0.125 0.000 0.952 107 K CB 0.123 32.729 32.500 0.177 0.000 0.736 107 K HN 0.278 nan 8.250 nan 0.000 0.453 108 K N 0.615 120.902 120.400 -0.188 0.000 2.486 108 K HA 0.039 4.365 4.320 0.010 0.000 0.194 108 K C 0.007 176.464 176.600 -0.239 0.000 1.033 108 K CA 0.215 56.373 56.287 -0.215 0.000 1.004 108 K CB 0.455 32.766 32.500 -0.315 0.000 0.798 108 K HN -0.105 nan 8.250 nan 0.000 0.495 109 V N 2.843 122.591 119.914 -0.276 0.000 2.432 109 V HA 0.059 4.185 4.120 0.010 0.000 0.271 109 V C -0.258 175.888 176.094 0.086 0.000 1.046 109 V CA -0.863 61.345 62.300 -0.154 0.000 0.945 109 V CB 0.814 32.498 31.823 -0.231 0.000 0.992 109 V HN 0.187 nan 8.190 nan 0.000 0.471 110 N N 5.052 123.912 118.700 0.267 0.000 2.476 110 N HA 0.406 5.152 4.740 0.010 0.000 0.257 110 N C 0.064 175.724 175.510 0.250 0.000 0.970 110 N CA -0.394 52.769 53.050 0.188 0.000 0.938 110 N CB 1.291 39.825 38.487 0.077 0.000 1.144 110 N HN 0.602 nan 8.380 nan 0.000 0.500 111 L N 2.084 123.442 121.223 0.225 0.000 2.609 111 L HA 0.270 4.616 4.340 0.010 0.000 0.230 111 L C 1.421 178.403 176.870 0.186 0.000 1.087 111 L CA 0.163 55.204 54.840 0.334 0.000 0.874 111 L CB 0.167 42.387 42.059 0.270 0.000 1.114 111 L HN 0.559 nan 8.230 nan 0.000 0.488 112 E N 0.772 121.018 120.200 0.077 0.000 2.333 112 E HA -0.243 4.112 4.350 0.010 0.000 0.198 112 E C 1.804 178.374 176.600 -0.050 0.000 1.007 112 E CA 0.830 57.252 56.400 0.036 0.000 0.845 112 E CB 0.142 29.857 29.700 0.026 0.000 0.766 112 E HN 0.572 nan 8.360 nan 0.000 0.507 113 Q N -0.288 119.391 119.800 -0.202 0.000 2.472 113 Q HA -0.038 4.308 4.340 0.010 0.000 0.208 113 Q C -0.239 175.471 176.000 -0.483 0.000 0.958 113 Q CA 0.423 55.990 55.803 -0.393 0.000 0.932 113 Q CB 0.077 28.440 28.738 -0.624 0.000 1.007 113 Q HN 0.046 nan 8.270 nan 0.000 0.508 114 F N 1.882 121.809 119.950 -0.038 0.000 2.404 114 F HA 0.248 4.781 4.527 0.009 0.000 0.354 114 F C 0.970 176.774 175.800 0.006 0.000 1.122 114 F CA -1.021 56.961 58.000 -0.030 0.000 1.080 114 F CB 1.889 40.868 39.000 -0.036 0.000 1.131 114 F HN 0.076 nan 8.300 nan 0.000 0.471 115 S N -0.467 115.348 115.700 0.193 0.000 2.548 115 S HA 0.071 4.547 4.470 0.010 0.000 0.215 115 S C -0.013 174.681 174.600 0.156 0.000 0.976 115 S CA -0.032 58.267 58.200 0.166 0.000 0.908 115 S CB -0.102 63.172 63.200 0.123 0.000 0.781 115 S HN 0.545 nan 8.310 nan 0.000 0.519 116 D N 1.322 121.786 120.400 0.107 0.000 2.473 116 D HA 0.468 5.114 4.640 0.010 0.000 0.253 116 D C -2.367 173.886 176.300 -0.078 0.000 1.233 116 D CA -2.259 51.759 54.000 0.030 0.000 0.908 116 D CB 1.993 42.853 40.800 0.099 0.000 1.170 116 D HN -0.135 nan 8.370 nan 0.000 0.558 117 P HA -0.054 nan 4.420 nan 0.000 0.219 117 P C 1.069 178.138 177.300 -0.385 0.000 1.146 117 P CA 0.769 63.618 63.100 -0.418 0.000 0.808 117 P CB 0.038 31.316 31.700 -0.702 0.000 0.779 118 F N -0.410 119.427 119.950 -0.187 0.000 2.451 118 F HA -0.077 4.457 4.527 0.010 0.000 0.299 118 F C 1.443 177.184 175.800 -0.099 0.000 1.101 118 F CA 0.926 58.857 58.000 -0.115 0.000 1.436 118 F CB -0.989 37.963 39.000 -0.080 0.000 1.074 118 F HN -0.075 nan 8.300 nan 0.000 0.553 119 Q N 1.368 121.180 119.800 0.019 0.000 3.223 119 Q HA 0.061 4.407 4.340 0.010 0.000 0.299 119 Q C 1.395 177.318 176.000 -0.129 0.000 1.385 119 Q CA -0.114 55.671 55.803 -0.030 0.000 0.942 119 Q CB -0.207 28.512 28.738 -0.032 0.000 1.748 119 Q HN 0.550 nan 8.270 nan 0.000 0.523 120 L N -0.006 121.153 121.223 -0.106 0.000 2.141 120 L HA -0.208 4.138 4.340 0.010 0.000 0.209 120 L C 2.264 179.076 176.870 -0.097 0.000 1.094 120 L CA 0.973 55.718 54.840 -0.159 0.000 0.763 120 L CB -0.174 41.770 42.059 -0.192 0.000 0.908 120 L HN 0.439 nan 8.230 nan 0.000 0.437 121 E N 0.883 121.062 120.200 -0.035 0.000 2.017 121 E HA -0.222 4.134 4.350 0.010 0.000 0.193 121 E C 1.685 178.273 176.600 -0.020 0.000 0.997 121 E CA 1.760 58.157 56.400 -0.005 0.000 0.804 121 E CB -0.031 29.685 29.700 0.026 0.000 0.757 121 E HN 0.305 nan 8.360 nan 0.000 0.448 122 D N -0.176 120.203 120.400 -0.034 0.000 2.097 122 D HA -0.119 4.527 4.640 0.010 0.000 0.195 122 D C 2.079 178.329 176.300 -0.083 0.000 0.989 122 D CA 1.286 55.273 54.000 -0.021 0.000 0.827 122 D CB -0.231 40.570 40.800 0.000 0.000 0.966 122 D HN 0.281 nan 8.370 nan 0.000 0.456 123 I N 0.337 120.724 120.570 -0.305 0.000 2.142 123 I HA -0.233 3.943 4.170 0.010 0.000 0.240 123 I C 2.273 178.321 176.117 -0.115 0.000 1.078 123 I CA 0.861 61.874 61.300 -0.478 0.000 1.343 123 I CB -0.241 37.355 38.000 -0.673 0.000 1.046 123 I HN -0.008 nan 8.210 nan 0.000 0.405 124 L N -0.290 120.873 121.223 -0.101 0.000 2.275 124 L HA -0.153 4.193 4.340 0.010 0.000 0.215 124 L C 2.644 179.514 176.870 -0.001 0.000 1.119 124 L CA 0.815 55.630 54.840 -0.042 0.000 0.790 124 L CB -0.492 41.544 42.059 -0.039 0.000 0.919 124 L HN 0.241 nan 8.230 nan 0.000 0.443 125 S N -0.586 115.129 115.700 0.026 0.000 2.387 125 S HA -0.208 4.268 4.470 0.010 0.000 0.226 125 S C 2.039 176.700 174.600 0.103 0.000 1.026 125 S CA 0.796 59.028 58.200 0.054 0.000 0.972 125 S CB -0.221 63.016 63.200 0.062 0.000 0.814 125 S HN 0.543 nan 8.310 nan 0.000 0.477 126 Y N 1.988 122.312 120.300 0.039 0.000 2.200 126 Y HA -0.001 4.554 4.550 0.009 0.000 0.290 126 Y C 1.997 177.955 175.900 0.096 0.000 1.137 126 Y CA 1.365 59.524 58.100 0.097 0.000 1.163 126 Y CB -0.757 37.829 38.460 0.209 0.000 0.988 126 Y HN 0.100 nan 8.280 nan 0.000 0.518 127 V N 0.820 120.564 119.914 -0.283 0.000 2.358 127 V HA -0.251 3.875 4.120 0.010 0.000 0.246 127 V C 2.079 178.151 176.094 -0.037 0.000 1.047 127 V CA 2.311 64.441 62.300 -0.284 0.000 1.035 127 V CB -0.749 31.036 31.823 -0.063 0.000 0.658 127 V HN 0.398 nan 8.190 nan 0.000 0.452 128 D N 0.225 120.614 120.400 -0.017 0.000 2.219 128 D HA -0.132 4.513 4.640 0.010 0.000 0.205 128 D C 2.272 178.581 176.300 0.014 0.000 0.970 128 D CA 1.377 55.378 54.000 0.002 0.000 0.851 128 D CB -0.044 40.749 40.800 -0.011 0.000 0.943 128 D HN 0.544 nan 8.370 nan 0.000 0.488 129 S N -0.738 114.963 115.700 0.002 0.000 2.489 129 S HA -0.028 4.448 4.470 0.010 0.000 0.228 129 S C 2.052 176.666 174.600 0.024 0.000 0.995 129 S CA 0.110 58.325 58.200 0.024 0.000 0.934 129 S CB -0.546 62.691 63.200 0.061 0.000 0.771 129 S HN 0.332 nan 8.310 nan 0.000 0.522 130 L N 2.047 123.267 121.223 -0.004 0.000 2.549 130 L HA 0.118 4.464 4.340 0.010 0.000 0.229 130 L C 0.925 177.892 176.870 0.161 0.000 1.158 130 L CA 0.513 55.361 54.840 0.013 0.000 0.842 130 L CB -0.683 41.263 42.059 -0.187 0.000 0.952 130 L HN 0.652 nan 8.230 nan 0.000 0.452 131 S N -3.601 112.199 115.700 0.166 0.000 2.633 131 S HA 0.253 4.729 4.470 0.010 0.000 0.271 131 S C -2.493 172.121 174.600 0.023 0.000 1.112 131 S CA -0.899 57.370 58.200 0.115 0.000 0.828 131 S CB 1.279 64.593 63.200 0.189 0.000 1.086 131 S HN -0.229 nan 8.310 nan 0.000 0.461 132 P HA 0.162 nan 4.420 nan 0.000 0.227 132 P C 0.222 177.483 177.300 -0.066 0.000 1.161 132 P CA 0.854 63.937 63.100 -0.028 0.000 0.788 132 P CB 0.178 31.868 31.700 -0.017 0.000 0.822 133 K N -0.750 119.589 120.400 -0.102 0.000 4.260 133 K HA 0.145 4.470 4.320 0.010 0.000 0.295 133 K C 0.103 176.547 176.600 -0.261 0.000 1.029 133 K CA -0.211 55.990 56.287 -0.144 0.000 1.752 133 K CB -0.671 31.762 32.500 -0.112 0.000 3.226 133 K HN -0.207 nan 8.250 nan 0.000 0.891 134 D N 2.100 122.329 120.400 -0.284 0.000 2.701 134 D HA -0.145 4.501 4.640 0.010 0.000 0.235 134 D C 0.906 176.930 176.300 -0.460 0.000 1.155 134 D CA 1.226 54.962 54.000 -0.440 0.000 0.649 134 D CB -1.002 39.312 40.800 -0.810 0.000 1.050 134 D HN 0.638 nan 8.370 nan 0.000 0.425 135 T N -2.836 111.547 114.554 -0.284 0.000 2.720 135 T HA -0.115 4.241 4.350 0.010 0.000 0.268 135 T C 2.038 176.617 174.700 -0.201 0.000 1.037 135 T CA 1.583 63.549 62.100 -0.224 0.000 1.144 135 T CB -0.121 68.657 68.868 -0.149 0.000 0.864 135 T HN 0.351 nan 8.240 nan 0.000 0.444 136 A N 2.135 124.846 122.820 -0.183 0.000 1.877 136 A HA 0.309 4.635 4.320 0.010 0.000 0.216 136 A C 2.889 180.385 177.584 -0.146 0.000 1.186 136 A CA 2.076 54.029 52.037 -0.139 0.000 0.620 136 A CB -1.498 17.430 19.000 -0.119 0.000 0.822 136 A HN 0.795 nan 8.150 nan 0.000 0.443 137 A N -0.306 122.391 122.820 -0.205 0.000 1.902 137 A HA -0.183 4.142 4.320 0.010 0.000 0.217 137 A C 2.120 179.623 177.584 -0.134 0.000 1.181 137 A CA 1.942 53.881 52.037 -0.164 0.000 0.623 137 A CB -0.438 18.446 19.000 -0.193 0.000 0.818 137 A HN 0.559 nan 8.150 nan 0.000 0.443 138 K N -0.408 119.828 120.400 -0.273 0.000 2.057 138 K HA -0.017 4.309 4.320 0.010 0.000 0.206 138 K C 2.281 178.839 176.600 -0.070 0.000 1.050 138 K CA 1.056 57.260 56.287 -0.138 0.000 0.935 138 K CB -0.329 32.038 32.500 -0.223 0.000 0.715 138 K HN 0.429 nan 8.250 nan 0.000 0.439 139 A N 1.461 124.226 122.820 -0.091 0.000 1.978 139 A HA -0.157 4.168 4.320 0.010 0.000 0.220 139 A C 2.318 179.879 177.584 -0.038 0.000 1.170 139 A CA 1.878 53.880 52.037 -0.057 0.000 0.636 139 A CB -0.651 18.312 19.000 -0.062 0.000 0.810 139 A HN 0.352 nan 8.150 nan 0.000 0.448 140 A N -0.571 122.223 122.820 -0.043 0.000 1.902 140 A HA 0.015 4.341 4.320 0.010 0.000 0.217 140 A C 2.210 179.783 177.584 -0.018 0.000 1.181 140 A CA 1.770 53.789 52.037 -0.031 0.000 0.623 140 A CB -0.835 18.140 19.000 -0.041 0.000 0.818 140 A HN 0.403 nan 8.150 nan 0.000 0.443 141 V N 0.903 120.809 119.914 -0.013 0.000 2.358 141 V HA -0.228 3.898 4.120 0.010 0.000 0.246 141 V C 2.452 178.539 176.094 -0.012 0.000 1.047 141 V CA 2.147 64.442 62.300 -0.008 0.000 1.035 141 V CB -0.740 31.089 31.823 0.009 0.000 0.658 141 V HN 0.746 nan 8.190 nan 0.000 0.452 142 D N 0.528 120.930 120.400 0.004 0.000 2.104 142 D HA -0.199 4.447 4.640 0.010 0.000 0.194 142 D C 2.077 178.454 176.300 0.128 0.000 0.994 142 D CA 1.859 55.893 54.000 0.057 0.000 0.830 142 D CB -0.046 40.788 40.800 0.056 0.000 0.959 142 D HN 0.451 nan 8.370 nan 0.000 0.452 143 I N 1.223 121.816 120.570 0.039 0.000 2.179 143 I HA -0.255 3.921 4.170 0.010 0.000 0.242 143 I C 2.837 178.959 176.117 0.008 0.000 1.088 143 I CA 1.217 62.522 61.300 0.008 0.000 1.357 143 I CB -0.380 37.602 38.000 -0.029 0.000 1.051 143 I HN 0.021 nan 8.210 nan 0.000 0.409 144 A N 0.893 123.708 122.820 -0.008 0.000 1.902 144 A HA -0.156 4.170 4.320 0.010 0.000 0.217 144 A C 2.319 179.869 177.584 -0.056 0.000 1.181 144 A CA 1.393 53.414 52.037 -0.026 0.000 0.623 144 A CB -0.861 18.127 19.000 -0.019 0.000 0.818 144 A HN 0.379 nan 8.150 nan 0.000 0.443 145 L N -1.338 119.836 121.223 -0.082 0.000 2.083 145 L HA -0.204 4.142 4.340 0.010 0.000 0.209 145 L C 2.661 179.400 176.870 -0.220 0.000 1.083 145 L CA 1.340 56.072 54.840 -0.180 0.000 0.752 145 L CB -0.676 41.238 42.059 -0.243 0.000 0.899 145 L HN 0.506 nan 8.230 nan 0.000 0.433 146 H N -1.098 117.873 119.070 -0.165 0.000 2.389 146 H HA -0.172 4.390 4.556 0.010 0.000 0.299 146 H C 1.783 177.193 175.328 0.135 0.000 1.081 146 H CA 1.774 57.721 56.048 -0.168 0.000 1.345 146 H CB 0.047 29.420 29.762 -0.648 0.000 1.393 146 H HN 0.362 nan 8.280 nan 0.000 0.520 147 D N 0.745 121.218 120.400 0.121 0.000 2.097 147 D HA -0.136 4.510 4.640 0.010 0.000 0.195 147 D C 2.302 178.622 176.300 0.033 0.000 0.989 147 D CA 0.541 54.598 54.000 0.095 0.000 0.827 147 D CB -0.182 40.634 40.800 0.027 0.000 0.966 147 D HN 0.124 nan 8.370 nan 0.000 0.456 148 L N 0.202 121.398 121.223 -0.045 0.000 1.989 148 L HA -0.142 4.204 4.340 0.010 0.000 0.211 148 L C 2.373 179.150 176.870 -0.155 0.000 1.071 148 L CA 1.592 56.370 54.840 -0.103 0.000 0.749 148 L CB -0.941 41.031 42.059 -0.146 0.000 0.890 148 L HN 0.042 nan 8.230 nan 0.000 0.431 149 V N 0.342 120.125 119.914 -0.218 0.000 2.332 149 V HA -0.237 3.889 4.120 0.010 0.000 0.248 149 V C 2.625 178.594 176.094 -0.208 0.000 1.055 149 V CA 1.807 63.877 62.300 -0.385 0.000 1.038 149 V CB -1.613 30.017 31.823 -0.322 0.000 0.651 149 V HN 0.674 nan 8.190 nan 0.000 0.450 150 G N -0.546 108.212 108.800 -0.070 0.000 2.418 150 G HA2 -0.242 3.724 3.960 0.010 0.000 0.217 150 G HA3 -0.242 3.724 3.960 0.010 0.000 0.217 150 G C 1.672 176.460 174.900 -0.187 0.000 1.158 150 G CA 0.818 45.738 45.100 -0.300 0.000 0.771 150 G HN 0.463 nan 8.290 nan 0.000 0.545 151 K N -0.182 120.164 120.400 -0.091 0.000 2.057 151 K HA 0.074 4.399 4.320 0.010 0.000 0.207 151 K C 2.479 179.061 176.600 -0.029 0.000 1.049 151 K CA 0.770 57.026 56.287 -0.051 0.000 0.931 151 K CB -0.263 32.225 32.500 -0.021 0.000 0.714 151 K HN 0.262 nan 8.250 nan 0.000 0.440 152 L N 0.630 121.842 121.223 -0.018 0.000 2.141 152 L HA -0.149 4.196 4.340 0.010 0.000 0.209 152 L C 2.110 179.042 176.870 0.102 0.000 1.094 152 L CA 0.901 55.789 54.840 0.080 0.000 0.763 152 L CB -0.241 41.895 42.059 0.128 0.000 0.908 152 L HN 0.181 nan 8.230 nan 0.000 0.437 153 L N -0.547 120.698 121.223 0.036 0.000 2.418 153 L HA 0.100 4.446 4.340 0.010 0.000 0.218 153 L C 1.321 178.139 176.870 -0.086 0.000 1.125 153 L CA 0.572 55.403 54.840 -0.015 0.000 0.835 153 L CB -0.396 41.600 42.059 -0.106 0.000 0.953 153 L HN 0.490 nan 8.230 nan 0.000 0.454 154 G N 0.602 109.344 108.800 -0.098 0.000 2.212 154 G HA2 -0.114 3.852 3.960 0.010 0.000 0.255 154 G HA3 -0.114 3.852 3.960 0.010 0.000 0.255 154 G C 0.010 174.816 174.900 -0.157 0.000 1.062 154 G CA 0.189 45.229 45.100 -0.099 0.000 0.815 154 G HN 0.589 nan 8.290 nan 0.000 0.497 155 A N -0.879 121.795 122.820 -0.243 0.000 2.594 155 A HA 0.925 5.251 4.320 0.010 0.000 0.295 155 A C -3.042 174.276 177.584 -0.443 0.000 1.071 155 A CA -1.309 50.530 52.037 -0.330 0.000 0.685 155 A CB 1.957 20.733 19.000 -0.374 0.000 1.285 155 A HN 0.081 nan 8.150 nan 0.000 0.405 156 P HA 0.215 nan 4.420 nan 0.000 0.274 156 P C -0.070 176.846 177.300 -0.640 0.000 1.231 156 P CA -0.129 62.706 63.100 -0.442 0.000 0.790 156 P CB 0.451 31.876 31.700 -0.459 0.000 0.951 157 W N 0.901 121.909 121.300 -0.486 0.000 2.425 157 W HA -0.135 4.531 4.660 0.010 0.000 0.277 157 W C 2.255 178.375 176.519 -0.664 0.000 1.231 157 W CA 0.850 57.721 57.345 -0.789 0.000 1.248 157 W CB -0.999 27.781 29.460 -1.133 0.000 1.117 157 W HN 0.506 nan 8.180 nan 0.000 0.568 158 Y N 0.326 120.602 120.300 -0.040 0.000 2.274 158 Y HA -0.128 4.427 4.550 0.010 0.000 0.290 158 Y C 2.067 178.010 175.900 0.071 0.000 1.145 158 Y CA 1.755 59.940 58.100 0.141 0.000 1.203 158 Y CB -1.230 37.307 38.460 0.129 0.000 0.984 158 Y HN -0.050 nan 8.280 nan 0.000 0.533 159 K N 0.839 120.793 120.400 -0.744 0.000 2.076 159 K HA 0.002 4.328 4.320 0.010 0.000 0.204 159 K C 1.974 178.403 176.600 -0.285 0.000 1.051 159 K CA 1.314 57.298 56.287 -0.504 0.000 0.949 159 K CB -0.220 31.835 32.500 -0.742 0.000 0.726 159 K HN 0.433 nan 8.250 nan 0.000 0.443 160 I N 0.072 120.369 120.570 -0.456 0.000 2.264 160 I HA -0.263 3.913 4.170 0.010 0.000 0.248 160 I C 1.491 177.542 176.117 -0.109 0.000 1.111 160 I CA 0.882 61.922 61.300 -0.434 0.000 1.382 160 I CB -0.190 37.228 38.000 -0.969 0.000 1.060 160 I HN 0.359 nan 8.210 nan 0.000 0.418 161 W N 0.929 122.164 121.300 -0.109 0.000 3.077 161 W HA 0.209 4.875 4.660 0.009 0.000 0.245 161 W C 1.671 178.227 176.519 0.061 0.000 1.316 161 W CA 0.942 58.230 57.345 -0.096 0.000 1.537 161 W CB -1.137 28.015 29.460 -0.513 0.000 1.131 161 W HN 0.356 nan 8.180 nan 0.000 0.695 162 G N 0.964 109.905 108.800 0.235 0.000 2.176 162 G HA2 -0.299 3.667 3.960 0.010 0.000 0.252 162 G HA3 -0.299 3.667 3.960 0.010 0.000 0.252 162 G C 0.036 175.089 174.900 0.254 0.000 1.024 162 G CA 0.014 45.240 45.100 0.210 0.000 0.755 162 G HN 0.170 nan 8.290 nan 0.000 0.507 163 L N -0.439 120.977 121.223 0.321 0.000 2.416 163 L HA 0.494 4.840 4.340 0.010 0.000 0.262 163 L C 0.618 177.659 176.870 0.286 0.000 1.093 163 L CA -1.206 53.826 54.840 0.320 0.000 0.801 163 L CB 0.876 43.159 42.059 0.374 0.000 1.191 163 L HN 0.123 nan 8.230 nan 0.000 0.459 164 N N 1.193 119.999 118.700 0.176 0.000 2.462 164 N HA 0.055 4.801 4.740 0.010 0.000 0.242 164 N C 0.686 176.186 175.510 -0.017 0.000 1.010 164 N CA -0.336 52.772 53.050 0.097 0.000 0.939 164 N CB 1.084 39.612 38.487 0.069 0.000 1.127 164 N HN 0.607 nan 8.380 nan 0.000 0.509 165 K N 2.278 122.573 120.400 -0.175 0.000 2.360 165 K HA -0.084 4.242 4.320 0.010 0.000 0.201 165 K C 0.246 176.727 176.600 -0.198 0.000 1.046 165 K CA 1.083 57.122 56.287 -0.414 0.000 0.940 165 K CB 0.231 32.261 32.500 -0.784 0.000 0.748 165 K HN 0.316 nan 8.250 nan 0.000 0.465 166 E N 1.443 121.582 120.200 -0.101 0.000 2.427 166 E HA -0.038 4.318 4.350 0.010 0.000 0.196 166 E C 0.685 177.258 176.600 -0.045 0.000 1.028 166 E CA 0.768 57.131 56.400 -0.062 0.000 0.864 166 E CB 0.190 29.871 29.700 -0.031 0.000 0.813 166 E HN 0.455 nan 8.360 nan 0.000 0.514 167 K N 1.215 121.593 120.400 -0.037 0.000 2.446 167 K HA 0.063 4.389 4.320 0.010 0.000 0.203 167 K C 0.321 176.909 176.600 -0.020 0.000 1.027 167 K CA -0.043 56.234 56.287 -0.016 0.000 1.166 167 K CB 0.363 32.870 32.500 0.013 0.000 0.869 167 K HN 0.072 nan 8.250 nan 0.000 0.504 168 T N 1.175 115.701 114.554 -0.046 0.000 2.932 168 T HA 0.126 4.482 4.350 0.010 0.000 0.312 168 T C -1.923 172.756 174.700 -0.034 0.000 1.071 168 T CA -1.274 60.799 62.100 -0.045 0.000 1.128 168 T CB 0.756 69.582 68.868 -0.071 0.000 0.984 168 T HN -0.018 nan 8.240 nan 0.000 0.549 169 P HA 0.332 nan 4.420 nan 0.000 0.281 169 P C -0.656 176.641 177.300 -0.005 0.000 1.281 169 P CA -0.780 62.301 63.100 -0.031 0.000 0.811 169 P CB 0.909 32.582 31.700 -0.044 0.000 1.154 170 S N -0.611 115.095 115.700 0.011 0.000 2.565 170 S HA 0.345 4.821 4.470 0.010 0.000 0.274 170 S C 0.409 175.069 174.600 0.100 0.000 1.309 170 S CA -0.108 58.129 58.200 0.060 0.000 1.043 170 S CB 0.295 63.539 63.200 0.074 0.000 0.939 170 S HN 0.581 nan 8.310 nan 0.000 0.504 171 T N 1.870 116.519 114.554 0.160 0.000 2.929 171 T HA 0.558 4.914 4.350 0.010 0.000 0.284 171 T C 0.340 175.166 174.700 0.211 0.000 1.014 171 T CA -0.733 61.469 62.100 0.170 0.000 1.051 171 T CB 0.577 69.554 68.868 0.181 0.000 1.028 171 T HN 0.703 nan 8.240 nan 0.000 0.485 172 T N 1.335 115.958 114.554 0.115 0.000 2.810 172 T HA 0.671 5.027 4.350 0.010 0.000 0.277 172 T C -0.786 173.871 174.700 -0.072 0.000 0.973 172 T CA -0.633 61.489 62.100 0.038 0.000 0.949 172 T CB 0.676 69.548 68.868 0.007 0.000 1.075 172 T HN 0.518 nan 8.240 nan 0.000 0.537 173 F N -0.461 119.246 119.950 -0.405 0.000 2.628 173 F HA 0.462 4.995 4.527 0.010 0.000 0.309 173 F C -0.530 175.111 175.800 -0.266 0.000 1.108 173 F CA -0.611 57.075 58.000 -0.522 0.000 0.971 173 F CB 1.998 40.263 39.000 -1.226 0.000 1.279 173 F HN 0.705 nan 8.300 nan 0.000 0.441 174 T N 6.078 120.281 114.554 -0.586 0.000 2.856 174 T HA 0.481 4.837 4.350 0.010 0.000 0.292 174 T C -0.267 174.298 174.700 -0.226 0.000 0.980 174 T CA -0.284 61.624 62.100 -0.321 0.000 1.091 174 T CB 0.636 69.347 68.868 -0.262 0.000 0.936 174 T HN 0.249 nan 8.240 nan 0.000 0.503 175 I N 3.872 124.386 120.570 -0.094 0.000 2.347 175 I HA 0.279 4.455 4.170 0.010 0.000 0.283 175 I C 1.279 177.363 176.117 -0.055 0.000 1.058 175 I CA -0.490 60.791 61.300 -0.031 0.000 1.202 175 I CB 0.145 38.154 38.000 0.014 0.000 1.386 175 I HN 0.697 nan 8.210 nan 0.000 0.475 176 G N 5.973 114.728 108.800 -0.076 0.000 2.732 176 G HA2 0.303 4.269 3.960 0.010 0.000 0.244 176 G HA3 0.303 4.269 3.960 0.010 0.000 0.244 176 G C -0.014 174.851 174.900 -0.059 0.000 1.226 176 G CA -0.385 44.660 45.100 -0.091 0.000 0.860 176 G HN 0.407 nan 8.290 nan 0.000 0.583 177 I N 1.129 121.660 120.570 -0.065 0.000 2.474 177 I HA 0.347 4.523 4.170 0.010 0.000 0.287 177 I C 0.564 176.659 176.117 -0.037 0.000 1.048 177 I CA 0.314 61.590 61.300 -0.040 0.000 1.383 177 I CB 1.385 39.360 38.000 -0.040 0.000 1.412 177 I HN 0.548 nan 8.210 nan 0.000 0.531 178 D N 1.349 121.737 120.400 -0.021 0.000 3.734 178 D HA 0.182 4.828 4.640 0.010 0.000 0.350 178 D C -1.057 175.239 176.300 -0.007 0.000 1.511 178 D CA -0.200 53.789 54.000 -0.019 0.000 0.956 178 D CB 1.301 42.088 40.800 -0.021 0.000 1.470 178 D HN 0.456 nan 8.370 nan 0.000 0.598 179 T N -0.748 113.802 114.554 -0.005 0.000 2.909 179 T HA 0.446 4.802 4.350 0.010 0.000 0.289 179 T C -1.922 172.782 174.700 0.007 0.000 1.005 179 T CA -1.099 61.002 62.100 0.001 0.000 1.084 179 T CB 1.638 70.506 68.868 -0.001 0.000 0.975 179 T HN 0.034 nan 8.240 nan 0.000 0.509 180 P HA -0.208 nan 4.420 nan 0.000 0.219 180 P C 1.240 178.550 177.300 0.016 0.000 1.161 180 P CA 1.408 64.519 63.100 0.018 0.000 0.909 180 P CB 0.030 31.741 31.700 0.019 0.000 0.793 181 D N -1.050 119.358 120.400 0.012 0.000 2.104 181 D HA -0.111 4.535 4.640 0.010 0.000 0.194 181 D C 2.018 178.324 176.300 0.011 0.000 0.994 181 D CA 1.227 55.234 54.000 0.011 0.000 0.830 181 D CB -0.703 40.102 40.800 0.008 0.000 0.959 181 D HN 0.022 nan 8.370 nan 0.000 0.452 182 V N 1.133 121.050 119.914 0.006 0.000 2.307 182 V HA -0.198 3.927 4.120 0.010 0.000 0.245 182 V C 2.758 178.856 176.094 0.007 0.000 1.045 182 V CA 0.980 63.281 62.300 0.002 0.000 1.024 182 V CB -0.529 31.290 31.823 -0.007 0.000 0.651 182 V HN 0.026 nan 8.190 nan 0.000 0.449 183 V N 0.118 120.038 119.914 0.010 0.000 2.255 183 V HA -0.303 3.823 4.120 0.010 0.000 0.247 183 V C 2.554 178.664 176.094 0.027 0.000 1.051 183 V CA 2.282 64.593 62.300 0.017 0.000 1.018 183 V CB -0.828 31.008 31.823 0.021 0.000 0.641 183 V HN 0.457 nan 8.190 nan 0.000 0.445 184 R N -0.354 120.162 120.500 0.027 0.000 2.189 184 R HA -0.044 4.302 4.340 0.010 0.000 0.223 184 R C 2.237 178.555 176.300 0.030 0.000 1.092 184 R CA 1.080 57.198 56.100 0.030 0.000 0.989 184 R CB -0.421 29.895 30.300 0.027 0.000 0.876 184 R HN 0.592 nan 8.270 nan 0.000 0.457 185 A N 1.698 124.533 122.820 0.025 0.000 1.824 185 A HA -0.124 4.202 4.320 0.010 0.000 0.215 185 A C 1.813 179.418 177.584 0.035 0.000 1.244 185 A CA 0.971 53.023 52.037 0.025 0.000 0.604 185 A CB -0.259 18.751 19.000 0.015 0.000 0.900 185 A HN 0.001 nan 8.150 nan 0.000 0.455 186 K N -0.253 120.169 120.400 0.036 0.000 2.127 186 K HA -0.154 4.172 4.320 0.010 0.000 0.208 186 K C 2.048 178.698 176.600 0.084 0.000 1.047 186 K CA 1.926 58.249 56.287 0.060 0.000 0.927 186 K CB -1.254 31.280 32.500 0.056 0.000 0.716 186 K HN 0.550 nan 8.250 nan 0.000 0.450 187 T N 1.456 116.052 114.554 0.070 0.000 2.737 187 T HA -0.141 4.215 4.350 0.010 0.000 0.269 187 T C 1.768 176.514 174.700 0.076 0.000 1.040 187 T CA 1.528 63.674 62.100 0.077 0.000 1.142 187 T CB -0.015 68.888 68.868 0.058 0.000 0.861 187 T HN 0.328 nan 8.240 nan 0.000 0.456 188 K N 0.433 120.868 120.400 0.059 0.000 2.361 188 K HA 0.092 4.418 4.320 0.010 0.000 0.196 188 K C 2.208 178.838 176.600 0.051 0.000 1.039 188 K CA 0.487 56.804 56.287 0.050 0.000 1.001 188 K CB 0.126 32.648 32.500 0.037 0.000 0.795 188 K HN 0.405 nan 8.250 nan 0.000 0.495 189 E N -0.036 120.199 120.200 0.058 0.000 2.208 189 E HA -0.136 4.220 4.350 0.010 0.000 0.193 189 E C 1.790 178.425 176.600 0.058 0.000 0.988 189 E CA 1.207 57.639 56.400 0.054 0.000 0.828 189 E CB 0.111 29.846 29.700 0.060 0.000 0.763 189 E HN 0.490 nan 8.360 nan 0.000 0.478 190 C N -2.440 116.914 119.300 0.090 0.000 3.580 190 C HA 0.583 5.049 4.460 0.010 0.000 0.337 190 C C 2.420 177.533 174.990 0.204 0.000 1.412 190 C CA -0.050 59.038 59.018 0.118 0.000 1.797 190 C CB -0.041 27.743 27.740 0.073 0.000 2.470 190 C HN 0.233 nan 8.230 nan 0.000 0.691 191 A N 1.797 124.707 122.820 0.150 0.000 2.131 191 A HA 0.224 4.550 4.320 0.010 0.000 0.220 191 A C 2.260 179.903 177.584 0.099 0.000 1.158 191 A CA 1.936 54.061 52.037 0.147 0.000 0.665 191 A CB -1.179 17.880 19.000 0.098 0.000 0.795 191 A HN 0.840 nan 8.150 nan 0.000 0.460 192 G N -1.181 107.648 108.800 0.048 0.000 2.572 192 G HA2 0.135 4.101 3.960 0.010 0.000 0.216 192 G HA3 0.135 4.101 3.960 0.010 0.000 0.216 192 G C 1.206 176.061 174.900 -0.075 0.000 1.133 192 G CA 0.531 45.627 45.100 -0.007 0.000 0.791 192 G HN 0.446 nan 8.290 nan 0.000 0.538 193 L N -0.856 120.284 121.223 -0.138 0.000 2.693 193 L HA 0.449 4.795 4.340 0.010 0.000 0.235 193 L C -0.292 176.138 176.870 -0.734 0.000 1.127 193 L CA -0.153 54.422 54.840 -0.441 0.000 0.914 193 L CB 0.300 41.985 42.059 -0.623 0.000 1.193 193 L HN 0.026 nan 8.230 nan 0.000 0.502 194 F N -1.448 118.476 119.950 -0.044 0.000 2.593 194 F HA 0.295 4.827 4.527 0.010 0.000 0.320 194 F C 0.847 176.654 175.800 0.013 0.000 1.060 194 F CA -0.725 57.269 58.000 -0.009 0.000 0.940 194 F CB 1.297 40.306 39.000 0.015 0.000 1.268 194 F HN -0.242 nan 8.300 nan 0.000 0.475 195 N N 0.551 119.384 118.700 0.223 0.000 2.254 195 N HA 0.334 5.079 4.740 0.010 0.000 0.190 195 N C -0.826 174.772 175.510 0.146 0.000 1.107 195 N CA 0.192 53.323 53.050 0.136 0.000 0.869 195 N CB 1.510 40.050 38.487 0.089 0.000 0.983 195 N HN 0.405 nan 8.380 nan 0.000 0.487 196 I N 0.490 121.172 120.570 0.187 0.000 2.787 196 I HA 0.305 4.481 4.170 0.010 0.000 0.294 196 I C -1.968 174.220 176.117 0.119 0.000 1.365 196 I CA -0.725 60.661 61.300 0.145 0.000 1.029 196 I CB 1.723 39.818 38.000 0.158 0.000 1.313 196 I HN -0.199 nan 8.210 nan 0.000 0.431 197 L N 6.099 127.369 121.223 0.077 0.000 2.342 197 L HA 0.556 4.902 4.340 0.010 0.000 0.271 197 L C -0.621 176.251 176.870 0.004 0.000 1.008 197 L CA -0.719 54.142 54.840 0.036 0.000 0.818 197 L CB 1.958 44.048 42.059 0.052 0.000 1.296 197 L HN 0.486 nan 8.230 nan 0.000 0.427 198 K N 1.860 122.239 120.400 -0.035 0.000 2.159 198 K HA 0.716 5.042 4.320 0.010 0.000 0.266 198 K C -1.575 174.991 176.600 -0.058 0.000 0.975 198 K CA -0.507 55.746 56.287 -0.057 0.000 0.865 198 K CB 1.703 34.153 32.500 -0.083 0.000 1.087 198 K HN 0.382 nan 8.250 nan 0.000 0.446 199 V N 4.020 123.906 119.914 -0.048 0.000 2.569 199 V HA 0.225 4.351 4.120 0.010 0.000 0.301 199 V C -1.150 174.915 176.094 -0.049 0.000 1.044 199 V CA -1.088 61.190 62.300 -0.037 0.000 0.874 199 V CB 1.632 33.458 31.823 0.006 0.000 1.002 199 V HN 0.731 nan 8.190 nan 0.000 0.424 200 K N 5.111 125.468 120.400 -0.071 0.000 2.278 200 K HA 0.489 4.815 4.320 0.010 0.000 0.289 200 K C -0.104 176.458 176.600 -0.062 0.000 1.080 200 K CA 0.204 56.438 56.287 -0.089 0.000 0.934 200 K CB 0.245 32.675 32.500 -0.117 0.000 1.093 200 K HN 0.520 nan 8.250 nan 0.000 0.459 201 L N 0.197 121.382 121.223 -0.062 0.000 2.945 201 L HA 0.407 4.753 4.340 0.010 0.000 0.171 201 L C 1.294 178.127 176.870 -0.062 0.000 1.669 201 L CA -0.393 54.448 54.840 0.001 0.000 1.963 201 L CB -0.068 42.057 42.059 0.111 0.000 2.719 201 L HN 0.834 nan 8.230 nan 0.000 0.570 202 G N 0.243 109.050 108.800 0.012 0.000 2.160 202 G HA2 -0.198 3.768 3.960 0.010 0.000 0.251 202 G HA3 -0.198 3.768 3.960 0.010 0.000 0.251 202 G C 0.290 175.257 174.900 0.111 0.000 1.008 202 G CA 0.037 45.103 45.100 -0.056 0.000 0.724 202 G HN 0.356 nan 8.290 nan 0.000 0.514 203 R N -0.694 119.893 120.500 0.145 0.000 3.024 203 R HA 0.461 4.807 4.340 0.010 0.000 0.224 203 R C 0.761 177.137 176.300 0.126 0.000 1.490 203 R CA -0.362 55.799 56.100 0.101 0.000 1.057 203 R CB 0.186 30.513 30.300 0.046 0.000 1.723 203 R HN 0.069 nan 8.270 nan 0.000 0.520 204 D N 0.836 121.278 120.400 0.070 0.000 2.240 204 D HA -0.064 4.582 4.640 0.010 0.000 0.206 204 D C 0.569 176.886 176.300 0.029 0.000 0.963 204 D CA 0.811 54.840 54.000 0.047 0.000 0.863 204 D CB 0.165 40.977 40.800 0.020 0.000 0.973 204 D HN 0.439 nan 8.370 nan 0.000 0.501 205 N N 1.460 120.178 118.700 0.030 0.000 2.575 205 N HA -0.015 4.731 4.740 0.010 0.000 0.275 205 N C 0.218 175.753 175.510 0.042 0.000 1.202 205 N CA 0.018 53.082 53.050 0.022 0.000 0.945 205 N CB 0.668 39.165 38.487 0.017 0.000 1.247 205 N HN -0.038 nan 8.380 nan 0.000 0.510 206 D N 2.006 122.439 120.400 0.055 0.000 2.092 206 D HA -0.081 4.565 4.640 0.010 0.000 0.203 206 D C 1.508 177.849 176.300 0.070 0.000 0.978 206 D CA 1.214 55.272 54.000 0.097 0.000 0.861 206 D CB 0.078 40.974 40.800 0.160 0.000 1.005 206 D HN 0.300 nan 8.370 nan 0.000 0.450 207 K N 0.683 121.000 120.400 -0.138 0.000 2.144 207 K HA -0.234 4.092 4.320 0.010 0.000 0.209 207 K C 2.045 178.691 176.600 0.075 0.000 1.047 207 K CA 1.801 57.844 56.287 -0.406 0.000 0.927 207 K CB -0.196 31.874 32.500 -0.718 0.000 0.716 207 K HN 0.450 nan 8.250 nan 0.000 0.454 208 E N 0.305 120.536 120.200 0.051 0.000 2.230 208 E HA -0.136 4.220 4.350 0.010 0.000 0.192 208 E C 2.026 178.699 176.600 0.121 0.000 0.987 208 E CA 0.533 56.993 56.400 0.099 0.000 0.841 208 E CB -0.145 29.583 29.700 0.046 0.000 0.783 208 E HN 0.101 nan 8.360 nan 0.000 0.481 209 M N 1.563 121.232 119.600 0.115 0.000 2.117 209 M HA -0.080 4.406 4.480 0.010 0.000 0.262 209 M C 1.907 178.285 176.300 0.132 0.000 1.065 209 M CA 1.307 56.668 55.300 0.102 0.000 1.114 209 M CB -0.146 32.507 32.600 0.087 0.000 1.361 209 M HN 0.139 nan 8.290 nan 0.000 0.408 210 I N 0.149 120.845 120.570 0.211 0.000 2.142 210 I HA -0.252 3.924 4.170 0.010 0.000 0.240 210 I C 2.217 178.425 176.117 0.150 0.000 1.078 210 I CA 1.598 63.019 61.300 0.201 0.000 1.343 210 I CB -1.647 36.543 38.000 0.317 0.000 1.046 210 I HN 0.420 nan 8.210 nan 0.000 0.405 211 E N 0.218 120.546 120.200 0.213 0.000 2.153 211 E HA -0.179 4.177 4.350 0.010 0.000 0.194 211 E C 2.078 178.734 176.600 0.094 0.000 0.988 211 E CA 1.765 58.252 56.400 0.146 0.000 0.811 211 E CB -0.060 29.754 29.700 0.190 0.000 0.746 211 E HN 0.493 nan 8.360 nan 0.000 0.466 212 T N 1.335 115.944 114.554 0.092 0.000 2.643 212 T HA -0.135 4.221 4.350 0.010 0.000 0.264 212 T C 2.006 176.738 174.700 0.054 0.000 1.045 212 T CA 0.985 63.124 62.100 0.064 0.000 1.155 212 T CB -0.220 68.683 68.868 0.057 0.000 0.863 212 T HN 0.107 nan 8.240 nan 0.000 0.420 213 I N 0.719 121.323 120.570 0.057 0.000 2.226 213 I HA -0.153 4.023 4.170 0.010 0.000 0.245 213 I C 2.752 178.894 176.117 0.042 0.000 1.100 213 I CA 1.094 62.423 61.300 0.049 0.000 1.374 213 I CB -0.276 37.754 38.000 0.051 0.000 1.057 213 I HN 0.053 nan 8.210 nan 0.000 0.413 214 R N 1.367 121.890 120.500 0.039 0.000 2.241 214 R HA -0.146 4.200 4.340 0.010 0.000 0.224 214 R C 2.321 178.634 176.300 0.022 0.000 1.101 214 R CA 1.731 57.844 56.100 0.021 0.000 0.995 214 R CB -0.627 29.673 30.300 0.000 0.000 0.870 214 R HN 0.519 nan 8.270 nan 0.000 0.463 215 S N -1.208 114.511 115.700 0.032 0.000 2.406 215 S HA -0.072 4.404 4.470 0.010 0.000 0.228 215 S C 1.479 176.095 174.600 0.026 0.000 1.020 215 S CA 0.750 58.967 58.200 0.029 0.000 0.965 215 S CB -0.209 63.011 63.200 0.034 0.000 0.798 215 S HN 0.180 nan 8.310 nan 0.000 0.488 216 V N -1.491 118.440 119.914 0.029 0.000 3.271 216 V HA 0.565 4.691 4.120 0.010 0.000 0.327 216 V C 0.163 176.276 176.094 0.031 0.000 1.389 216 V CA 0.102 62.419 62.300 0.029 0.000 1.156 216 V CB -0.797 31.045 31.823 0.031 0.000 1.103 216 V HN 0.492 nan 8.190 nan 0.000 0.453 217 T N 0.804 115.375 114.554 0.029 0.000 2.831 217 T HA 0.321 4.677 4.350 0.010 0.000 0.333 217 T C -1.355 173.359 174.700 0.025 0.000 1.684 217 T CA 0.328 62.447 62.100 0.032 0.000 1.049 217 T CB 1.951 70.846 68.868 0.044 0.000 1.518 217 T HN 0.531 nan 8.240 nan 0.000 0.491 218 D N 2.616 123.031 120.400 0.025 0.000 2.535 218 D HA 0.174 4.820 4.640 0.010 0.000 0.229 218 D C 0.380 176.695 176.300 0.026 0.000 1.238 218 D CA -0.271 53.740 54.000 0.018 0.000 0.824 218 D CB -0.095 40.712 40.800 0.013 0.000 1.045 218 D HN 0.435 nan 8.370 nan 0.000 0.500 219 L N 2.264 123.510 121.223 0.039 0.000 2.455 219 L HA 0.219 4.565 4.340 0.010 0.000 0.272 219 L C -1.718 175.182 176.870 0.051 0.000 1.174 219 L CA -1.342 53.530 54.840 0.053 0.000 0.869 219 L CB 0.365 42.469 42.059 0.074 0.000 1.130 219 L HN -0.157 nan 8.230 nan 0.000 0.474 220 P HA 0.062 nan 4.420 nan 0.000 0.267 220 P C -0.755 176.582 177.300 0.061 0.000 1.201 220 P CA 0.326 63.462 63.100 0.060 0.000 0.775 220 P CB 0.854 32.605 31.700 0.086 0.000 0.854 221 I N 0.598 121.193 120.570 0.042 0.000 2.608 221 I HA 0.544 4.720 4.170 0.010 0.000 0.295 221 I C -0.067 176.051 176.117 0.001 0.000 1.049 221 I CA -1.143 60.173 61.300 0.028 0.000 1.063 221 I CB 2.240 40.254 38.000 0.023 0.000 1.248 221 I HN 0.303 nan 8.210 nan 0.000 0.424 222 A N 5.526 128.328 122.820 -0.030 0.000 2.331 222 A HA 0.789 5.115 4.320 0.010 0.000 0.320 222 A C -0.641 176.895 177.584 -0.079 0.000 1.138 222 A CA -0.578 51.394 52.037 -0.109 0.000 0.790 222 A CB 1.443 20.329 19.000 -0.190 0.000 1.206 222 A HN 0.594 nan 8.150 nan 0.000 0.470 223 V N -0.152 119.718 119.914 -0.073 0.000 2.628 223 V HA 0.716 4.842 4.120 0.010 0.000 0.306 223 V C -0.925 175.104 176.094 -0.109 0.000 1.045 223 V CA -0.733 61.533 62.300 -0.057 0.000 0.905 223 V CB 1.911 33.743 31.823 0.015 0.000 0.997 223 V HN 0.744 nan 8.190 nan 0.000 0.436 224 D N 3.250 123.576 120.400 -0.123 0.000 2.460 224 D HA 0.631 5.277 4.640 0.010 0.000 0.232 224 D C 0.783 176.958 176.300 -0.209 0.000 1.079 224 D CA 0.187 54.097 54.000 -0.150 0.000 0.864 224 D CB 1.721 42.452 40.800 -0.115 0.000 1.048 224 D HN 0.826 nan 8.370 nan 0.000 0.523 225 A N 3.810 126.430 122.820 -0.333 0.000 1.968 225 A HA -0.094 4.232 4.320 0.010 0.000 0.217 225 A C 0.979 178.362 177.584 -0.335 0.000 1.169 225 A CA 0.445 52.176 52.037 -0.509 0.000 0.638 225 A CB -0.253 18.143 19.000 -1.006 0.000 0.812 225 A HN 0.773 nan 8.150 nan 0.000 0.446 226 N N -0.645 117.920 118.700 -0.224 0.000 2.756 226 N HA -0.226 4.520 4.740 0.010 0.000 0.248 226 N C -0.293 175.143 175.510 -0.125 0.000 1.062 226 N CA 1.128 54.094 53.050 -0.141 0.000 0.696 226 N CB -1.695 36.717 38.487 -0.124 0.000 0.946 226 N HN 0.784 nan 8.380 nan 0.000 0.548 227 Q N -3.627 116.095 119.800 -0.129 0.000 2.452 227 Q HA -0.253 4.093 4.340 0.010 0.000 0.248 227 Q C 1.418 177.368 176.000 -0.084 0.000 0.874 227 Q CA 1.135 56.894 55.803 -0.073 0.000 1.208 227 Q CB -1.735 26.991 28.738 -0.020 0.000 1.569 227 Q HN 0.706 nan 8.270 nan 0.000 0.579 228 G N 0.790 109.473 108.800 -0.194 0.000 2.666 228 G HA2 -0.201 3.765 3.960 0.010 0.000 0.215 228 G HA3 -0.201 3.765 3.960 0.010 0.000 0.215 228 G C 0.118 175.053 174.900 0.059 0.000 1.294 228 G CA 0.468 45.491 45.100 -0.128 0.000 0.811 228 G HN 0.366 nan 8.290 nan 0.000 0.594 229 W N 1.998 123.293 121.300 -0.009 0.000 2.534 229 W HA 0.192 4.858 4.660 0.011 0.000 0.340 229 W C 1.103 177.661 176.519 0.066 0.000 1.352 229 W CA -0.589 56.730 57.345 -0.044 0.000 1.305 229 W CB -0.056 29.196 29.460 -0.347 0.000 1.299 229 W HN 0.192 nan 8.180 nan 0.000 0.572 230 K N 1.623 122.264 120.400 0.402 0.000 2.029 230 K HA -0.094 4.232 4.320 0.010 0.000 0.205 230 K C 0.199 176.942 176.600 0.239 0.000 1.042 230 K CA 0.621 57.059 56.287 0.251 0.000 0.949 230 K CB -0.581 32.032 32.500 0.188 0.000 0.740 230 K HN 0.329 nan 8.250 nan 0.000 0.442 231 D N 1.437 122.033 120.400 0.327 0.000 2.458 231 D HA -0.052 4.594 4.640 0.010 0.000 0.243 231 D C 1.268 177.704 176.300 0.226 0.000 1.146 231 D CA 0.129 54.269 54.000 0.234 0.000 0.877 231 D CB 0.838 41.783 40.800 0.242 0.000 1.176 231 D HN 0.140 nan 8.370 nan 0.000 0.461 232 R N 2.840 123.412 120.500 0.120 0.000 2.115 232 R HA -0.121 4.225 4.340 0.010 0.000 0.226 232 R C 1.521 178.025 176.300 0.340 0.000 1.100 232 R CA 0.651 56.855 56.100 0.172 0.000 0.980 232 R CB -0.196 30.106 30.300 0.002 0.000 0.875 232 R HN 0.386 nan 8.270 nan 0.000 0.445 233 Q N 0.316 120.260 119.800 0.240 0.000 2.137 233 Q HA -0.142 4.204 4.340 0.010 0.000 0.198 233 Q C 1.686 177.837 176.000 0.252 0.000 0.960 233 Q CA 1.236 57.252 55.803 0.355 0.000 0.847 233 Q CB -0.280 28.584 28.738 0.209 0.000 0.915 233 Q HN 0.546 nan 8.270 nan 0.000 0.448 234 Y N 0.428 120.757 120.300 0.050 0.000 2.274 234 Y HA -0.077 4.478 4.550 0.010 0.000 0.290 234 Y C 1.827 177.613 175.900 -0.191 0.000 1.145 234 Y CA 1.497 59.559 58.100 -0.063 0.000 1.203 234 Y CB -0.496 37.927 38.460 -0.062 0.000 0.984 234 Y HN 0.063 nan 8.280 nan 0.000 0.533 235 A N 0.110 122.751 122.820 -0.298 0.000 1.930 235 A HA -0.045 4.281 4.320 0.010 0.000 0.215 235 A C 2.136 179.563 177.584 -0.260 0.000 1.176 235 A CA 1.219 52.994 52.037 -0.437 0.000 0.632 235 A CB -1.071 18.051 19.000 0.203 0.000 0.819 235 A HN 0.492 nan 8.150 nan 0.000 0.445 236 L N 0.456 121.673 121.223 -0.009 0.000 2.083 236 L HA -0.164 4.182 4.340 0.010 0.000 0.209 236 L C 1.527 178.425 176.870 0.047 0.000 1.083 236 L CA 2.436 57.279 54.840 0.005 0.000 0.752 236 L CB -0.634 41.465 42.059 0.067 0.000 0.899 236 L HN 0.379 nan 8.230 nan 0.000 0.433 237 D N -0.904 119.542 120.400 0.075 0.000 2.144 237 D HA -0.195 4.450 4.640 0.010 0.000 0.200 237 D C 2.244 178.563 176.300 0.033 0.000 0.978 237 D CA 1.145 55.235 54.000 0.149 0.000 0.833 237 D CB -0.140 40.700 40.800 0.067 0.000 0.961 237 D HN 0.323 nan 8.370 nan 0.000 0.470 238 M N 0.714 120.142 119.600 -0.287 0.000 2.073 238 M HA -0.135 4.351 4.480 0.010 0.000 0.258 238 M C 2.497 178.739 176.300 -0.097 0.000 1.070 238 M CA 1.061 56.113 55.300 -0.412 0.000 1.103 238 M CB -0.820 30.895 32.600 -1.475 0.000 1.321 238 M HN 0.036 nan 8.290 nan 0.000 0.405 239 I N -1.068 119.417 120.570 -0.141 0.000 2.315 239 I HA -0.353 3.823 4.170 0.010 0.000 0.251 239 I C 2.385 178.449 176.117 -0.089 0.000 1.125 239 I CA 1.083 62.356 61.300 -0.046 0.000 1.392 239 I CB -0.739 37.192 38.000 -0.115 0.000 1.065 239 I HN 0.351 nan 8.210 nan 0.000 0.424 240 H N -1.128 117.964 119.070 0.037 0.000 2.363 240 H HA -0.183 4.379 4.556 0.010 0.000 0.301 240 H C 1.908 177.283 175.328 0.079 0.000 1.074 240 H CA 1.731 57.804 56.048 0.042 0.000 1.354 240 H CB -0.425 29.357 29.762 0.032 0.000 1.397 240 H HN 0.501 nan 8.280 nan 0.000 0.516 241 W N 1.850 123.190 121.300 0.068 0.000 2.381 241 W HA -0.099 4.567 4.660 0.010 0.000 0.301 241 W C 2.061 178.597 176.519 0.029 0.000 1.205 241 W CA 0.922 58.286 57.345 0.032 0.000 1.285 241 W CB -0.485 28.974 29.460 -0.002 0.000 1.133 241 W HN 0.002 nan 8.180 nan 0.000 0.521 242 L N 0.730 122.031 121.223 0.130 0.000 2.027 242 L HA -0.212 4.134 4.340 0.010 0.000 0.206 242 L C 2.597 179.392 176.870 -0.124 0.000 1.074 242 L CA 1.853 56.677 54.840 -0.026 0.000 0.745 242 L CB -1.086 41.079 42.059 0.177 0.000 0.898 242 L HN -0.102 nan 8.230 nan 0.000 0.433 243 K N 0.380 120.751 120.400 -0.048 0.000 2.281 243 K HA -0.246 4.080 4.320 0.010 0.000 0.203 243 K C 1.987 178.531 176.600 -0.092 0.000 1.046 243 K CA 1.413 57.672 56.287 -0.046 0.000 0.938 243 K CB 0.055 32.547 32.500 -0.012 0.000 0.737 243 K HN 0.308 nan 8.250 nan 0.000 0.458 244 E N 0.060 120.163 120.200 -0.161 0.000 2.216 244 E HA -0.082 4.274 4.350 0.010 0.000 0.192 244 E C 0.527 176.952 176.600 -0.293 0.000 0.988 244 E CA 0.609 56.888 56.400 -0.202 0.000 0.834 244 E CB 0.396 29.958 29.700 -0.230 0.000 0.772 244 E HN 0.040 nan 8.360 nan 0.000 0.479 245 K N -0.190 119.956 120.400 -0.424 0.000 2.577 245 K HA 0.147 4.473 4.320 0.010 0.000 0.210 245 K C 0.509 176.983 176.600 -0.209 0.000 1.048 245 K CA 0.513 56.554 56.287 -0.409 0.000 1.188 245 K CB 0.639 32.709 32.500 -0.717 0.000 0.910 245 K HN 0.264 nan 8.250 nan 0.000 0.483 246 G N 1.416 110.134 108.800 -0.137 0.000 2.143 246 G HA2 -0.265 3.701 3.960 0.010 0.000 0.248 246 G HA3 -0.265 3.701 3.960 0.010 0.000 0.248 246 G C 0.019 174.900 174.900 -0.031 0.000 0.991 246 G CA -0.213 44.849 45.100 -0.063 0.000 0.689 246 G HN 0.253 nan 8.290 nan 0.000 0.522 247 I N 0.456 121.003 120.570 -0.039 0.000 2.519 247 I HA 0.414 4.590 4.170 0.010 0.000 0.287 247 I C 1.545 177.674 176.117 0.019 0.000 1.047 247 I CA 0.217 61.517 61.300 -0.001 0.000 1.381 247 I CB 1.806 39.816 38.000 0.017 0.000 1.417 247 I HN 0.407 nan 8.210 nan 0.000 0.540 248 V N 3.543 123.477 119.914 0.033 0.000 3.477 248 V HA 0.486 4.612 4.120 0.010 0.000 0.297 248 V C 0.145 176.260 176.094 0.035 0.000 1.433 248 V CA -0.047 62.299 62.300 0.077 0.000 1.052 248 V CB 0.408 32.335 31.823 0.172 0.000 0.895 248 V HN 0.682 nan 8.190 nan 0.000 0.438 249 M N 1.558 121.111 119.600 -0.079 0.000 2.365 249 M HA 0.518 5.004 4.480 0.010 0.000 0.288 249 M C -2.785 173.466 176.300 -0.082 0.000 1.152 249 M CA -0.318 54.883 55.300 -0.164 0.000 0.948 249 M CB 2.598 34.761 32.600 -0.727 0.000 1.729 249 M HN 0.024 nan 8.290 nan 0.000 0.487 250 I N 3.138 123.719 120.570 0.019 0.000 2.406 250 I HA 0.428 4.604 4.170 0.010 0.000 0.290 250 I C -0.234 175.917 176.117 0.058 0.000 0.999 250 I CA -0.287 61.032 61.300 0.032 0.000 1.124 250 I CB 1.582 39.638 38.000 0.093 0.000 1.289 250 I HN 0.740 nan 8.210 nan 0.000 0.441 251 E N 6.014 126.198 120.200 -0.026 0.000 2.145 251 E HA 0.253 4.609 4.350 0.010 0.000 0.270 251 E C -0.490 176.082 176.600 -0.046 0.000 0.906 251 E CA -0.579 55.820 56.400 -0.002 0.000 0.761 251 E CB 0.951 30.610 29.700 -0.068 0.000 1.116 251 E HN 0.442 nan 8.360 nan 0.000 0.408 252 Q N 3.995 123.822 119.800 0.045 0.000 2.448 252 Q HA -0.162 4.184 4.340 0.010 0.000 0.356 252 Q C -2.028 173.937 176.000 -0.059 0.000 1.430 252 Q CA 0.744 56.584 55.803 0.062 0.000 1.011 252 Q CB -0.505 28.223 28.738 -0.017 0.000 1.203 252 Q HN 0.593 nan 8.270 nan 0.000 0.351 253 P HA -0.208 nan 4.420 nan 0.000 0.213 253 P C 0.640 177.839 177.300 -0.168 0.000 1.170 253 P CA 1.881 64.841 63.100 -0.233 0.000 0.898 253 P CB -0.073 31.658 31.700 0.051 0.000 0.787 254 M N -3.702 115.908 119.600 0.016 0.000 2.796 254 M HA 0.686 5.172 4.480 0.010 0.000 0.303 254 M C -2.929 173.403 176.300 0.053 0.000 1.240 254 M CA -2.905 52.425 55.300 0.049 0.000 0.831 254 M CB 0.834 33.502 32.600 0.113 0.000 1.750 254 M HN -0.408 nan 8.290 nan 0.000 0.484 255 P HA -0.076 nan 4.420 nan 0.000 0.268 255 P C -0.292 177.049 177.300 0.069 0.000 1.189 255 P CA 0.365 63.495 63.100 0.049 0.000 0.771 255 P CB 0.397 32.122 31.700 0.042 0.000 0.822 256 K N 1.437 121.879 120.400 0.071 0.000 2.167 256 K HA -0.094 4.232 4.320 0.010 0.000 0.203 256 K C 0.769 177.409 176.600 0.066 0.000 1.052 256 K CA 1.419 57.761 56.287 0.092 0.000 0.956 256 K CB -0.296 32.251 32.500 0.077 0.000 0.735 256 K HN 0.232 nan 8.250 nan 0.000 0.451 257 E N 1.252 121.479 120.200 0.044 0.000 2.512 257 E HA -0.037 4.318 4.350 0.010 0.000 0.195 257 E C 0.008 176.622 176.600 0.023 0.000 1.083 257 E CA 0.544 56.962 56.400 0.030 0.000 0.873 257 E CB 0.261 29.974 29.700 0.022 0.000 0.897 257 E HN 0.418 nan 8.360 nan 0.000 0.514 258 Q N -0.100 119.716 119.800 0.027 0.000 2.217 258 Q HA 0.178 4.524 4.340 0.010 0.000 0.340 258 Q C 0.647 176.649 176.000 0.003 0.000 0.893 258 Q CA -0.182 55.629 55.803 0.014 0.000 1.142 258 Q CB 0.550 29.299 28.738 0.019 0.000 1.288 258 Q HN 0.126 nan 8.270 nan 0.000 0.426 259 L N 0.822 122.047 121.223 0.003 0.000 2.129 259 L HA -0.255 4.091 4.340 0.010 0.000 0.212 259 L C 1.441 178.281 176.870 -0.050 0.000 1.087 259 L CA 2.071 56.890 54.840 -0.035 0.000 0.757 259 L CB -0.098 41.962 42.059 0.001 0.000 0.896 259 L HN 0.378 nan 8.230 nan 0.000 0.434 260 D N -0.305 120.085 120.400 -0.017 0.000 2.106 260 D HA -0.222 4.424 4.640 0.010 0.000 0.191 260 D C 1.643 177.961 176.300 0.030 0.000 0.997 260 D CA 2.013 56.012 54.000 -0.002 0.000 0.834 260 D CB -0.149 40.642 40.800 -0.014 0.000 0.956 260 D HN 0.501 nan 8.370 nan 0.000 0.448 261 D N 0.485 120.895 120.400 0.016 0.000 2.117 261 D HA -0.068 4.578 4.640 0.010 0.000 0.198 261 D C 2.251 178.642 176.300 0.152 0.000 0.982 261 D CA 0.448 54.491 54.000 0.072 0.000 0.828 261 D CB -0.149 40.668 40.800 0.029 0.000 0.967 261 D HN 0.235 nan 8.370 nan 0.000 0.464 262 I N 1.124 121.702 120.570 0.012 0.000 2.099 262 I HA -0.323 3.853 4.170 0.010 0.000 0.239 262 I C 2.500 178.536 176.117 -0.135 0.000 1.066 262 I CA 1.232 62.461 61.300 -0.117 0.000 1.324 262 I CB -0.474 37.310 38.000 -0.360 0.000 1.037 262 I HN -0.007 nan 8.210 nan 0.000 0.401 263 A N 0.213 122.953 122.820 -0.133 0.000 1.917 263 A HA -0.299 4.027 4.320 0.010 0.000 0.219 263 A C 2.095 179.689 177.584 0.016 0.000 1.182 263 A CA 2.051 54.033 52.037 -0.090 0.000 0.633 263 A CB -1.347 17.629 19.000 -0.041 0.000 0.819 263 A HN 0.690 nan 8.150 nan 0.000 0.448 264 W N 0.660 121.907 121.300 -0.088 0.000 2.332 264 W HA -0.217 4.449 4.660 0.010 0.000 0.321 264 W C 2.128 178.620 176.519 -0.044 0.000 1.219 264 W CA 2.616 59.931 57.345 -0.051 0.000 1.277 264 W CB -0.665 28.775 29.460 -0.032 0.000 1.161 264 W HN 0.115 nan 8.180 nan 0.000 0.476 265 V N 0.500 120.449 119.914 0.058 0.000 2.255 265 V HA -0.388 3.738 4.120 0.010 0.000 0.247 265 V C 2.244 178.227 176.094 -0.185 0.000 1.051 265 V CA 2.655 64.878 62.300 -0.128 0.000 1.018 265 V CB -1.649 30.209 31.823 0.059 0.000 0.641 265 V HN 0.256 nan 8.190 nan 0.000 0.445 266 T N -0.477 113.996 114.554 -0.135 0.000 2.720 266 T HA -0.282 4.074 4.350 0.010 0.000 0.268 266 T C 1.893 176.513 174.700 -0.133 0.000 1.037 266 T CA 1.715 63.736 62.100 -0.131 0.000 1.144 266 T CB -0.334 68.445 68.868 -0.148 0.000 0.864 266 T HN 0.566 nan 8.240 nan 0.000 0.444 267 Q N 0.770 120.482 119.800 -0.146 0.000 2.291 267 Q HA -0.122 4.224 4.340 0.010 0.000 0.206 267 Q C 2.068 177.977 176.000 -0.152 0.000 0.976 267 Q CA 0.989 56.714 55.803 -0.130 0.000 0.875 267 Q CB -0.079 28.589 28.738 -0.117 0.000 0.927 267 Q HN 0.735 nan 8.270 nan 0.000 0.450 268 Q N -1.113 118.558 119.800 -0.215 0.000 2.149 268 Q HA 0.260 4.606 4.340 0.010 0.000 0.221 268 Q C 0.035 175.938 176.000 -0.162 0.000 0.807 268 Q CA -0.175 55.510 55.803 -0.197 0.000 1.000 268 Q CB 0.763 29.324 28.738 -0.296 0.000 1.157 268 Q HN -0.102 nan 8.270 nan 0.000 0.487 269 S N 2.772 118.372 115.700 -0.166 0.000 2.565 269 S HA 0.204 4.680 4.470 0.010 0.000 0.276 269 S C -1.331 173.195 174.600 -0.124 0.000 1.326 269 S CA -1.138 56.958 58.200 -0.174 0.000 1.045 269 S CB 0.933 64.055 63.200 -0.131 0.000 0.918 269 S HN 0.230 nan 8.310 nan 0.000 0.505 270 P HA 0.164 nan 4.420 nan 0.000 0.231 270 P C -0.270 177.009 177.300 -0.035 0.000 1.168 270 P CA 0.464 63.523 63.100 -0.067 0.000 0.779 270 P CB 0.187 31.851 31.700 -0.061 0.000 0.844 271 L N 1.402 122.599 121.223 -0.044 0.000 2.333 271 L HA 0.501 4.846 4.340 0.010 0.000 0.269 271 L C -2.420 174.458 176.870 0.014 0.000 1.010 271 L CA -2.835 52.011 54.840 0.009 0.000 0.818 271 L CB 2.232 44.303 42.059 0.019 0.000 1.306 271 L HN -0.262 nan 8.230 nan 0.000 0.430 272 P HA 0.114 nan 4.420 nan 0.000 0.276 272 P C -0.970 176.327 177.300 -0.005 0.000 1.230 272 P CA -0.169 62.932 63.100 0.002 0.000 0.776 272 P CB 1.363 33.115 31.700 0.086 0.000 0.888 273 V N 4.710 124.580 119.914 -0.074 0.000 2.398 273 V HA 0.358 4.484 4.120 0.010 0.000 0.286 273 V C 0.072 176.159 176.094 -0.011 0.000 1.026 273 V CA -0.367 61.968 62.300 0.058 0.000 0.868 273 V CB 0.523 32.419 31.823 0.122 0.000 0.982 273 V HN 0.370 nan 8.190 nan 0.000 0.443 274 F N 2.454 122.458 119.950 0.089 0.000 2.450 274 F HA 0.757 5.290 4.527 0.010 0.000 0.332 274 F C 0.612 176.234 175.800 -0.297 0.000 1.093 274 F CA -0.508 57.459 58.000 -0.056 0.000 1.003 274 F CB 1.734 40.687 39.000 -0.078 0.000 1.151 274 F HN 0.553 nan 8.300 nan 0.000 0.474 275 A N 1.917 124.394 122.820 -0.572 0.000 2.301 275 A HA 0.459 4.785 4.320 0.010 0.000 0.312 275 A C -0.038 177.323 177.584 -0.372 0.000 1.182 275 A CA -0.196 51.241 52.037 -1.000 0.000 0.826 275 A CB 0.900 18.842 19.000 -1.764 0.000 1.134 275 A HN 0.792 nan 8.150 nan 0.000 0.501 276 D N 0.584 120.837 120.400 -0.246 0.000 3.195 276 D HA 0.016 4.662 4.640 0.010 0.000 0.245 276 D C 1.242 177.490 176.300 -0.087 0.000 1.462 276 D CA 0.528 54.455 54.000 -0.120 0.000 1.259 276 D CB 0.014 40.771 40.800 -0.072 0.000 1.199 276 D HN 0.425 nan 8.370 nan 0.000 0.345 277 E N 0.262 120.427 120.200 -0.057 0.000 2.274 277 E HA 0.069 4.425 4.350 0.010 0.000 0.194 277 E C 1.859 178.449 176.600 -0.017 0.000 0.996 277 E CA 0.563 56.951 56.400 -0.021 0.000 0.840 277 E CB -0.073 29.628 29.700 0.002 0.000 0.772 277 E HN 0.055 nan 8.360 nan 0.000 0.491 278 S N 0.122 115.801 115.700 -0.035 0.000 2.547 278 S HA 0.065 4.541 4.470 0.010 0.000 0.235 278 S C 0.670 175.255 174.600 -0.026 0.000 0.980 278 S CA 0.316 58.521 58.200 0.009 0.000 0.941 278 S CB -0.445 62.809 63.200 0.090 0.000 0.763 278 S HN 0.299 nan 8.310 nan 0.000 0.532 279 L N -2.550 118.634 121.223 -0.066 0.000 2.479 279 L HA 0.585 4.931 4.340 0.010 0.000 0.255 279 L C -0.311 176.527 176.870 -0.053 0.000 1.026 279 L CA -0.885 53.920 54.840 -0.058 0.000 0.842 279 L CB 1.372 43.381 42.059 -0.083 0.000 1.444 279 L HN -0.349 nan 8.230 nan 0.000 0.409 280 Q N 0.419 120.190 119.800 -0.048 0.000 2.536 280 Q HA 0.397 4.743 4.340 0.010 0.000 0.212 280 Q C -0.042 175.924 176.000 -0.056 0.000 0.743 280 Q CA 0.259 56.033 55.803 -0.049 0.000 0.929 280 Q CB 1.590 30.301 28.738 -0.045 0.000 1.313 280 Q HN 0.728 nan 8.270 nan 0.000 0.524 281 R N -0.182 120.284 120.500 -0.056 0.000 2.950 281 R HA 0.322 4.668 4.340 0.010 0.000 0.253 281 R C 1.019 177.281 176.300 -0.064 0.000 1.168 281 R CA -0.633 55.430 56.100 -0.061 0.000 1.014 281 R CB 0.813 31.078 30.300 -0.058 0.000 1.228 281 R HN -0.053 nan 8.270 nan 0.000 0.487 282 L N 1.380 122.561 121.223 -0.071 0.000 1.997 282 L HA -0.122 4.224 4.340 0.010 0.000 0.216 282 L C 1.933 178.767 176.870 -0.060 0.000 1.074 282 L CA 2.624 57.419 54.840 -0.076 0.000 0.763 282 L CB -1.030 40.983 42.059 -0.078 0.000 0.890 282 L HN 0.946 nan 8.230 nan 0.000 0.434 283 G N -1.544 107.228 108.800 -0.047 0.000 2.527 283 G HA2 -0.235 3.731 3.960 0.010 0.000 0.219 283 G HA3 -0.235 3.731 3.960 0.010 0.000 0.219 283 G C 0.998 175.881 174.900 -0.029 0.000 1.117 283 G CA 0.982 46.062 45.100 -0.035 0.000 0.759 283 G HN 0.543 nan 8.290 nan 0.000 0.556 284 D N -0.339 120.042 120.400 -0.033 0.000 2.360 284 D HA 0.077 4.723 4.640 0.010 0.000 0.210 284 D C 2.461 178.748 176.300 -0.022 0.000 1.047 284 D CA -0.087 53.900 54.000 -0.022 0.000 0.854 284 D CB 0.389 41.175 40.800 -0.024 0.000 0.936 284 D HN 0.209 nan 8.370 nan 0.000 0.514 285 V N 1.909 121.800 119.914 -0.037 0.000 2.237 285 V HA -0.247 3.879 4.120 0.010 0.000 0.245 285 V C 2.704 178.788 176.094 -0.017 0.000 1.046 285 V CA 2.027 64.303 62.300 -0.039 0.000 1.007 285 V CB -0.853 30.930 31.823 -0.066 0.000 0.638 285 V HN 0.207 nan 8.190 nan 0.000 0.445 286 A N 0.193 123.001 122.820 -0.019 0.000 1.948 286 A HA -0.170 4.156 4.320 0.010 0.000 0.220 286 A C 2.168 179.759 177.584 0.011 0.000 1.177 286 A CA 1.990 54.023 52.037 -0.008 0.000 0.636 286 A CB -0.792 18.200 19.000 -0.014 0.000 0.815 286 A HN 0.686 nan 8.150 nan 0.000 0.449 287 A N -1.178 121.651 122.820 0.016 0.000 2.263 287 A HA 0.376 4.702 4.320 0.010 0.000 0.205 287 A C 1.393 179.015 177.584 0.063 0.000 1.226 287 A CA 0.770 52.825 52.037 0.031 0.000 0.810 287 A CB -0.502 18.513 19.000 0.026 0.000 0.784 287 A HN 0.496 nan 8.150 nan 0.000 0.486 288 L N -1.819 119.451 121.223 0.078 0.000 3.039 288 L HA 0.194 4.540 4.340 0.010 0.000 0.269 288 L C 0.885 177.835 176.870 0.133 0.000 1.169 288 L CA -0.290 54.647 54.840 0.162 0.000 0.986 288 L CB 0.032 42.223 42.059 0.221 0.000 1.377 288 L HN 0.242 nan 8.230 nan 0.000 0.575 289 K N 1.148 121.588 120.400 0.067 0.000 2.518 289 K HA 0.123 4.449 4.320 0.010 0.000 0.276 289 K C 1.312 177.929 176.600 0.029 0.000 0.974 289 K CA 1.218 57.530 56.287 0.042 0.000 0.986 289 K CB 0.528 33.039 32.500 0.019 0.000 0.901 289 K HN 0.194 nan 8.250 nan 0.000 0.497 290 G N 2.273 111.082 108.800 0.014 0.000 2.377 290 G HA2 -0.413 3.553 3.960 0.010 0.000 0.250 290 G HA3 -0.413 3.553 3.960 0.010 0.000 0.250 290 G C 0.919 175.800 174.900 -0.032 0.000 1.039 290 G CA 0.825 45.921 45.100 -0.007 0.000 0.625 290 G HN 0.796 nan 8.290 nan 0.000 0.526 291 A N -0.892 121.908 122.820 -0.033 0.000 1.943 291 A HA 0.699 5.025 4.320 0.010 0.000 0.213 291 A C 0.795 178.198 177.584 -0.301 0.000 1.181 291 A CA 1.184 53.128 52.037 -0.154 0.000 0.653 291 A CB 0.102 19.015 19.000 -0.146 0.000 0.833 291 A HN 0.613 nan 8.150 nan 0.000 0.451 292 F N -2.042 117.881 119.950 -0.046 0.000 2.598 292 F HA 0.423 4.956 4.527 0.010 0.000 0.327 292 F C 1.461 177.180 175.800 -0.135 0.000 1.057 292 F CA -0.286 57.663 58.000 -0.084 0.000 0.957 292 F CB 1.800 40.755 39.000 -0.076 0.000 1.278 292 F HN -0.119 nan 8.300 nan 0.000 0.484 293 T N 0.008 114.573 114.554 0.019 0.000 2.978 293 T HA 0.340 4.696 4.350 0.010 0.000 0.262 293 T C 0.542 175.076 174.700 -0.278 0.000 1.063 293 T CA 0.960 62.960 62.100 -0.166 0.000 1.140 293 T CB -0.020 68.679 68.868 -0.283 0.000 0.886 293 T HN 0.772 nan 8.240 nan 0.000 0.470 294 G N 0.667 109.223 108.800 -0.407 0.000 2.559 294 G HA2 0.598 4.564 3.960 0.010 0.000 0.291 294 G HA3 0.598 4.564 3.960 0.010 0.000 0.291 294 G C -1.842 173.005 174.900 -0.088 0.000 1.424 294 G CA -1.002 43.918 45.100 -0.300 0.000 0.786 294 G HN 0.389 nan 8.290 nan 0.000 0.485 295 I N -1.706 118.931 120.570 0.112 0.000 2.693 295 I HA 0.763 4.939 4.170 0.010 0.000 0.303 295 I C -0.918 175.298 176.117 0.166 0.000 1.025 295 I CA -1.219 60.114 61.300 0.055 0.000 1.086 295 I CB 2.476 40.448 38.000 -0.048 0.000 1.268 295 I HN 0.385 nan 8.210 nan 0.000 0.440 296 N N 4.854 123.585 118.700 0.053 0.000 2.419 296 N HA 0.565 5.311 4.740 0.010 0.000 0.277 296 N C -1.370 174.142 175.510 0.003 0.000 1.006 296 N CA -0.508 52.555 53.050 0.021 0.000 0.923 296 N CB 1.195 39.666 38.487 -0.026 0.000 1.140 296 N HN 0.681 nan 8.380 nan 0.000 0.488 297 I N 2.590 123.182 120.570 0.037 0.000 2.412 297 I HA 0.365 4.541 4.170 0.010 0.000 0.296 297 I C -0.075 176.085 176.117 0.072 0.000 0.987 297 I CA -0.744 60.583 61.300 0.045 0.000 1.180 297 I CB 1.503 39.545 38.000 0.069 0.000 1.340 297 I HN 0.305 nan 8.210 nan 0.000 0.455 298 K N 6.474 126.898 120.400 0.039 0.000 2.507 298 K HA 0.409 4.734 4.320 0.010 0.000 0.252 298 K C 0.495 177.111 176.600 0.026 0.000 0.943 298 K CA -0.684 55.624 56.287 0.036 0.000 0.808 298 K CB 2.693 35.196 32.500 0.005 0.000 1.142 298 K HN 0.559 nan 8.250 nan 0.000 0.426 299 L N 1.566 122.819 121.223 0.050 0.000 2.051 299 L HA -0.247 4.099 4.340 0.010 0.000 0.214 299 L C 1.961 178.820 176.870 -0.020 0.000 1.076 299 L CA 1.416 56.273 54.840 0.027 0.000 0.758 299 L CB -0.378 41.704 42.059 0.038 0.000 0.890 299 L HN 0.683 nan 8.230 nan 0.000 0.433 300 M N -0.418 119.164 119.600 -0.029 0.000 2.446 300 M HA -0.150 4.336 4.480 0.010 0.000 0.263 300 M C 1.947 178.204 176.300 -0.071 0.000 1.066 300 M CA 1.566 56.832 55.300 -0.057 0.000 1.087 300 M CB -0.814 31.749 32.600 -0.061 0.000 1.406 300 M HN 0.279 nan 8.290 nan 0.000 0.459 301 K N -0.630 119.736 120.400 -0.057 0.000 2.276 301 K HA 0.058 4.384 4.320 0.010 0.000 0.198 301 K C 1.755 178.315 176.600 -0.068 0.000 1.052 301 K CA 1.039 57.287 56.287 -0.064 0.000 0.984 301 K CB 0.186 32.655 32.500 -0.050 0.000 0.836 301 K HN 0.505 nan 8.250 nan 0.000 0.490 302 C N 0.815 120.079 119.300 -0.059 0.000 2.754 302 C HA 0.204 4.670 4.460 0.010 0.000 0.276 302 C C 1.109 176.058 174.990 -0.069 0.000 1.264 302 C CA 0.119 59.098 59.018 -0.065 0.000 1.700 302 C CB -1.099 26.602 27.740 -0.066 0.000 1.885 302 C HN 0.623 nan 8.230 nan 0.000 0.607 303 T N -3.372 111.137 114.554 -0.075 0.000 5.377 303 T HA 0.109 4.465 4.350 0.010 0.000 0.273 303 T C 0.942 175.609 174.700 -0.054 0.000 2.061 303 T CA 1.190 63.243 62.100 -0.079 0.000 3.492 303 T CB -2.299 66.520 68.868 -0.082 0.000 1.062 303 T HN 2.957 nan 8.240 nan 0.000 1.051 304 G N 0.100 108.872 108.800 -0.046 0.000 2.384 304 G HA2 0.199 4.165 3.960 0.010 0.000 0.668 304 G HA3 0.199 4.165 3.960 0.010 0.000 0.668 304 G C 0.398 175.260 174.900 -0.063 0.000 1.280 304 G CA 0.034 45.109 45.100 -0.041 0.000 0.992 304 G HN 0.636 nan 8.290 nan 0.000 0.512 305 M N -0.397 119.122 119.600 -0.136 0.000 2.080 305 M HA -0.098 4.388 4.480 0.010 0.000 0.260 305 M C 2.671 178.862 176.300 -0.182 0.000 1.068 305 M CA 2.287 57.463 55.300 -0.206 0.000 1.109 305 M CB -0.262 31.983 32.600 -0.592 0.000 1.342 305 M HN 0.621 nan 8.290 nan 0.000 0.405 306 R N 0.519 120.938 120.500 -0.134 0.000 2.083 306 R HA -0.227 4.119 4.340 0.010 0.000 0.237 306 R C 2.078 178.390 176.300 0.020 0.000 1.137 306 R CA 2.206 58.347 56.100 0.070 0.000 0.951 306 R CB -0.205 30.208 30.300 0.189 0.000 0.851 306 R HN 0.441 nan 8.270 nan 0.000 0.434 307 E N -0.391 119.789 120.200 -0.032 0.000 2.106 307 E HA -0.142 4.214 4.350 0.010 0.000 0.192 307 E C 1.764 178.277 176.600 -0.145 0.000 0.984 307 E CA 1.086 57.443 56.400 -0.071 0.000 0.806 307 E CB -0.098 29.564 29.700 -0.065 0.000 0.750 307 E HN 0.460 nan 8.360 nan 0.000 0.458 308 A N 1.493 124.201 122.820 -0.186 0.000 1.908 308 A HA -0.215 4.111 4.320 0.010 0.000 0.218 308 A C 2.104 179.376 177.584 -0.519 0.000 1.181 308 A CA 1.382 53.214 52.037 -0.342 0.000 0.627 308 A CB -1.393 17.380 19.000 -0.379 0.000 0.818 308 A HN 0.748 nan 8.150 nan 0.000 0.445 309 W N 0.741 121.601 121.300 -0.733 0.000 2.363 309 W HA -0.163 4.503 4.660 0.010 0.000 0.296 309 W C 1.850 178.067 176.519 -0.503 0.000 1.212 309 W CA 1.669 58.520 57.345 -0.823 0.000 1.260 309 W CB -0.040 28.899 29.460 -0.869 0.000 1.131 309 W HN 0.337 nan 8.180 nan 0.000 0.530 310 K N -0.088 120.120 120.400 -0.320 0.000 2.097 310 K HA -0.165 4.161 4.320 0.010 0.000 0.205 310 K C 2.127 178.520 176.600 -0.346 0.000 1.050 310 K CA 1.731 57.826 56.287 -0.320 0.000 0.938 310 K CB -0.434 31.971 32.500 -0.160 0.000 0.718 310 K HN 0.186 nan 8.250 nan 0.000 0.442 311 M N 0.474 119.886 119.600 -0.313 0.000 2.159 311 M HA -0.165 4.321 4.480 0.010 0.000 0.263 311 M C 2.162 178.246 176.300 -0.361 0.000 1.063 311 M CA 1.274 56.407 55.300 -0.278 0.000 1.110 311 M CB -0.252 32.214 32.600 -0.225 0.000 1.374 311 M HN -0.054 nan 8.290 nan 0.000 0.411 312 V N -0.035 119.579 119.914 -0.501 0.000 2.358 312 V HA -0.230 3.895 4.120 0.010 0.000 0.246 312 V C 2.319 178.026 176.094 -0.645 0.000 1.047 312 V CA 2.227 64.166 62.300 -0.603 0.000 1.035 312 V CB -1.042 30.388 31.823 -0.655 0.000 0.658 312 V HN 0.493 nan 8.190 nan 0.000 0.452 313 T N 0.613 114.776 114.554 -0.652 0.000 2.708 313 T HA -0.194 4.162 4.350 0.010 0.000 0.266 313 T C 1.898 176.428 174.700 -0.283 0.000 1.037 313 T CA 1.878 63.689 62.100 -0.481 0.000 1.146 313 T CB -0.367 68.189 68.868 -0.519 0.000 0.865 313 T HN 0.293 nan 8.240 nan 0.000 0.435 314 L N 1.633 122.697 121.223 -0.266 0.000 1.994 314 L HA 0.032 4.378 4.340 0.010 0.000 0.208 314 L C 2.656 179.445 176.870 -0.135 0.000 1.071 314 L CA 2.096 56.835 54.840 -0.169 0.000 0.745 314 L CB -1.253 40.716 42.059 -0.151 0.000 0.892 314 L HN 0.230 nan 8.230 nan 0.000 0.431 315 A N -1.222 121.490 122.820 -0.180 0.000 1.892 315 A HA -0.305 4.021 4.320 0.010 0.000 0.218 315 A C 2.207 179.768 177.584 -0.038 0.000 1.188 315 A CA 2.166 54.125 52.037 -0.129 0.000 0.631 315 A CB -1.271 17.619 19.000 -0.184 0.000 0.822 315 A HN 0.753 nan 8.150 nan 0.000 0.447 316 H N -1.028 117.987 119.070 -0.092 0.000 2.353 316 H HA 0.008 4.571 4.556 0.010 0.000 0.300 316 H C 2.499 177.785 175.328 -0.071 0.000 1.090 316 H CA 0.682 56.685 56.048 -0.076 0.000 1.327 316 H CB -0.002 29.700 29.762 -0.100 0.000 1.383 316 H HN 0.574 nan 8.280 nan 0.000 0.508 317 A N 0.918 123.759 122.820 0.036 0.000 1.972 317 A HA -0.111 4.215 4.320 0.010 0.000 0.219 317 A C 2.039 179.620 177.584 -0.005 0.000 1.169 317 A CA 1.069 53.103 52.037 -0.005 0.000 0.635 317 A CB -0.454 18.521 19.000 -0.042 0.000 0.810 317 A HN 0.325 nan 8.150 nan 0.000 0.446 318 L N -1.079 120.140 121.223 -0.006 0.000 2.612 318 L HA 0.201 4.547 4.340 0.010 0.000 0.230 318 L C 1.583 178.457 176.870 0.007 0.000 1.140 318 L CA 0.445 55.282 54.840 -0.005 0.000 0.896 318 L CB -0.321 41.730 42.059 -0.013 0.000 1.065 318 L HN 0.590 nan 8.230 nan 0.000 0.447 319 G N 0.088 108.901 108.800 0.021 0.000 2.162 319 G HA2 -0.299 3.666 3.960 0.010 0.000 0.260 319 G HA3 -0.299 3.666 3.960 0.010 0.000 0.260 319 G C 0.271 175.191 174.900 0.033 0.000 0.976 319 G CA 0.183 45.296 45.100 0.022 0.000 0.655 319 G HN 0.301 nan 8.290 nan 0.000 0.533 320 M N -0.170 119.459 119.600 0.047 0.000 2.368 320 M HA 0.647 5.133 4.480 0.010 0.000 0.311 320 M C 0.846 177.215 176.300 0.115 0.000 1.168 320 M CA -0.749 54.574 55.300 0.038 0.000 1.044 320 M CB 0.868 33.473 32.600 0.009 0.000 1.506 320 M HN -0.029 nan 8.290 nan 0.000 0.475 321 R N 0.506 121.052 120.500 0.077 0.000 2.607 321 R HA 0.790 5.136 4.340 0.010 0.000 0.261 321 R C -0.951 175.538 176.300 0.315 0.000 1.051 321 R CA -0.778 55.463 56.100 0.235 0.000 1.110 321 R CB 0.838 31.276 30.300 0.230 0.000 1.158 321 R HN 0.518 nan 8.270 nan 0.000 0.543 322 V N 1.477 121.647 119.914 0.426 0.000 2.876 322 V HA 0.603 4.729 4.120 0.010 0.000 0.312 322 V C -0.159 176.106 176.094 0.286 0.000 1.085 322 V CA -0.886 61.593 62.300 0.298 0.000 0.945 322 V CB 2.056 33.889 31.823 0.016 0.000 1.017 322 V HN 0.815 nan 8.190 nan 0.000 0.428 323 M N 3.088 122.771 119.600 0.139 0.000 2.575 323 M HA 0.928 5.414 4.480 0.010 0.000 0.284 323 M C -2.097 174.229 176.300 0.044 0.000 1.253 323 M CA -0.780 54.511 55.300 -0.015 0.000 0.861 323 M CB 2.387 34.769 32.600 -0.364 0.000 1.733 323 M HN 0.429 nan 8.290 nan 0.000 0.462 324 V N 1.400 121.336 119.914 0.036 0.000 2.680 324 V HA 1.001 5.127 4.120 0.010 0.000 0.309 324 V C -0.344 175.750 176.094 0.000 0.000 1.052 324 V CA 0.213 62.547 62.300 0.058 0.000 0.908 324 V CB 1.930 33.769 31.823 0.027 0.000 1.001 324 V HN 1.132 nan 8.190 nan 0.000 0.431 325 G N 3.420 112.226 108.800 0.009 0.000 3.211 325 G HA2 0.837 4.802 3.960 0.010 0.000 0.262 325 G HA3 0.837 4.802 3.960 0.010 0.000 0.262 325 G C -0.623 174.276 174.900 -0.002 0.000 1.352 325 G CA -0.158 44.939 45.100 -0.006 0.000 1.004 325 G HN 1.708 nan 8.290 nan 0.000 0.559 326 C N -2.359 116.939 119.300 -0.003 0.000 3.259 326 C HA 0.820 5.286 4.460 0.010 0.000 0.344 326 C C -0.541 174.442 174.990 -0.011 0.000 1.401 326 C CA -1.126 57.886 59.018 -0.009 0.000 1.219 326 C CB 0.745 28.474 27.740 -0.018 0.000 1.521 326 C HN 0.759 nan 8.230 nan 0.000 0.455 327 M N 1.846 121.429 119.600 -0.029 0.000 2.792 327 M HA 0.473 4.959 4.480 0.010 0.000 0.294 327 M C 0.505 176.748 176.300 -0.094 0.000 1.215 327 M CA 0.027 55.299 55.300 -0.046 0.000 0.883 327 M CB 1.158 33.725 32.600 -0.055 0.000 1.620 327 M HN 0.998 nan 8.290 nan 0.000 0.511 328 T N -0.071 114.381 114.554 -0.170 0.000 2.817 328 T HA 0.385 4.741 4.350 0.010 0.000 0.295 328 T C -0.284 174.362 174.700 -0.091 0.000 0.958 328 T CA -0.213 61.763 62.100 -0.207 0.000 1.157 328 T CB -0.006 68.675 68.868 -0.313 0.000 0.898 328 T HN 0.589 nan 8.240 nan 0.000 0.536 329 E N 1.304 121.477 120.200 -0.047 0.000 2.449 329 E HA 0.490 4.846 4.350 0.010 0.000 0.278 329 E C -0.039 176.585 176.600 0.040 0.000 0.992 329 E CA -1.257 55.145 56.400 0.003 0.000 0.807 329 E CB 1.536 31.233 29.700 -0.005 0.000 1.350 329 E HN 0.787 nan 8.360 nan 0.000 0.462 330 T N -1.912 112.692 114.554 0.083 0.000 2.732 330 T HA 0.128 4.484 4.350 0.010 0.000 0.287 330 T C 0.927 175.688 174.700 0.101 0.000 0.993 330 T CA -0.447 61.731 62.100 0.130 0.000 0.966 330 T CB 0.897 69.894 68.868 0.216 0.000 1.047 330 T HN 0.245 nan 8.240 nan 0.000 0.527 331 S N -0.581 115.204 115.700 0.142 0.000 2.555 331 S HA -0.037 4.439 4.470 0.010 0.000 0.230 331 S C 2.016 176.593 174.600 -0.039 0.000 0.978 331 S CA 0.371 58.616 58.200 0.074 0.000 0.934 331 S CB -1.096 62.171 63.200 0.113 0.000 0.766 331 S HN 0.766 nan 8.310 nan 0.000 0.533 332 C N 1.912 121.147 119.300 -0.109 0.000 2.548 332 C HA 0.037 4.503 4.460 0.010 0.000 0.284 332 C C 2.924 177.816 174.990 -0.163 0.000 1.252 332 C CA 1.057 59.859 59.018 -0.359 0.000 1.725 332 C CB -1.362 26.115 27.740 -0.438 0.000 2.098 332 C HN 0.579 nan 8.230 nan 0.000 0.471 333 A N 0.556 123.327 122.820 -0.082 0.000 1.972 333 A HA -0.005 4.321 4.320 0.010 0.000 0.219 333 A C 2.077 179.637 177.584 -0.040 0.000 1.169 333 A CA 1.774 53.781 52.037 -0.049 0.000 0.635 333 A CB -0.575 18.409 19.000 -0.027 0.000 0.810 333 A HN 0.646 nan 8.150 nan 0.000 0.446 334 I N 0.110 120.660 120.570 -0.033 0.000 2.252 334 I HA -0.140 4.036 4.170 0.010 0.000 0.245 334 I C 2.427 178.518 176.117 -0.043 0.000 1.102 334 I CA 1.637 62.919 61.300 -0.029 0.000 1.385 334 I CB -1.477 36.520 38.000 -0.004 0.000 1.064 334 I HN 0.220 nan 8.210 nan 0.000 0.414 335 S N 1.079 116.754 115.700 -0.042 0.000 2.406 335 S HA -0.012 4.463 4.470 0.010 0.000 0.228 335 S C 2.263 176.847 174.600 -0.027 0.000 1.020 335 S CA 1.026 59.206 58.200 -0.033 0.000 0.965 335 S CB -0.196 62.983 63.200 -0.035 0.000 0.798 335 S HN 0.513 nan 8.310 nan 0.000 0.488 336 A N 1.899 124.696 122.820 -0.039 0.000 1.883 336 A HA 0.044 4.370 4.320 0.010 0.000 0.217 336 A C 2.371 179.968 177.584 0.020 0.000 1.186 336 A CA 1.796 53.824 52.037 -0.015 0.000 0.624 336 A CB -1.167 17.810 19.000 -0.039 0.000 0.822 336 A HN 0.522 nan 8.150 nan 0.000 0.444 337 A N -0.772 122.022 122.820 -0.043 0.000 1.930 337 A HA -0.015 4.311 4.320 0.010 0.000 0.217 337 A C 2.347 179.609 177.584 -0.537 0.000 1.175 337 A CA 1.845 53.751 52.037 -0.219 0.000 0.627 337 A CB -0.776 18.129 19.000 -0.157 0.000 0.815 337 A HN 0.448 nan 8.150 nan 0.000 0.443 338 S N 0.054 115.605 115.700 -0.249 0.000 2.442 338 S HA -0.148 4.328 4.470 0.010 0.000 0.236 338 S C 1.900 176.435 174.600 -0.107 0.000 1.007 338 S CA 1.064 59.144 58.200 -0.200 0.000 0.965 338 S CB -0.257 62.891 63.200 -0.086 0.000 0.773 338 S HN 0.574 nan 8.310 nan 0.000 0.504 339 Q N 0.470 120.286 119.800 0.027 0.000 2.297 339 Q HA -0.094 4.252 4.340 0.010 0.000 0.208 339 Q C 1.370 177.671 176.000 0.501 0.000 0.981 339 Q CA 0.999 56.976 55.803 0.290 0.000 0.876 339 Q CB -0.322 28.606 28.738 0.316 0.000 0.921 339 Q HN 0.890 nan 8.270 nan 0.000 0.446 340 F N -1.726 118.447 119.950 0.372 0.000 2.683 340 F HA 0.335 4.868 4.527 0.009 0.000 0.306 340 F C 1.590 177.514 175.800 0.206 0.000 1.102 340 F CA 0.120 58.284 58.000 0.273 0.000 1.244 340 F CB -0.487 38.551 39.000 0.064 0.000 1.029 340 F HN -0.112 nan 8.300 nan 0.000 0.545 341 S N 0.236 115.878 115.700 -0.097 0.000 2.442 341 S HA -0.031 4.444 4.470 0.010 0.000 0.236 341 S C -0.819 173.825 174.600 0.073 0.000 1.007 341 S CA 0.611 58.772 58.200 -0.065 0.000 0.965 341 S CB -1.655 61.467 63.200 -0.131 0.000 0.773 341 S HN 0.285 nan 8.310 nan 0.000 0.504 342 P HA 0.168 nan 4.420 nan 0.000 0.228 342 P C 0.941 178.343 177.300 0.170 0.000 1.151 342 P CA 1.312 64.480 63.100 0.112 0.000 0.770 342 P CB -0.167 31.604 31.700 0.117 0.000 0.786 343 A N -1.213 121.768 122.820 0.269 0.000 2.348 343 A HA 0.256 4.581 4.320 0.010 0.000 0.224 343 A C 0.802 178.570 177.584 0.307 0.000 1.227 343 A CA 0.003 52.227 52.037 0.311 0.000 0.885 343 A CB -0.415 18.840 19.000 0.425 0.000 0.933 343 A HN 0.130 nan 8.150 nan 0.000 0.506 344 V N -3.377 116.673 119.914 0.226 0.000 2.975 344 V HA 0.582 4.708 4.120 0.010 0.000 0.318 344 V C 0.223 176.371 176.094 0.091 0.000 1.077 344 V CA -0.309 62.104 62.300 0.189 0.000 1.000 344 V CB 1.508 33.427 31.823 0.160 0.000 1.066 344 V HN 0.175 nan 8.190 nan 0.000 0.452 345 D N 0.510 120.958 120.400 0.079 0.000 2.262 345 D HA 0.264 4.910 4.640 0.010 0.000 0.212 345 D C -0.266 175.772 176.300 -0.436 0.000 0.964 345 D CA 1.278 55.210 54.000 -0.112 0.000 0.875 345 D CB 0.117 40.958 40.800 0.068 0.000 0.996 345 D HN 0.500 nan 8.370 nan 0.000 0.497 346 F N -0.257 119.635 119.950 -0.097 0.000 2.577 346 F HA 0.711 5.243 4.527 0.010 0.000 0.318 346 F C -0.585 175.133 175.800 -0.136 0.000 1.065 346 F CA -1.331 56.573 58.000 -0.160 0.000 0.929 346 F CB 2.033 40.826 39.000 -0.345 0.000 1.237 346 F HN -0.265 nan 8.300 nan 0.000 0.468 347 A N 1.337 124.217 122.820 0.100 0.000 2.427 347 A HA 0.573 4.899 4.320 0.010 0.000 0.298 347 A C -1.838 175.770 177.584 0.039 0.000 1.036 347 A CA -0.534 51.523 52.037 0.033 0.000 0.701 347 A CB 1.402 20.406 19.000 0.006 0.000 1.250 347 A HN 0.674 nan 8.150 nan 0.000 0.412 348 D N 2.482 122.886 120.400 0.007 0.000 2.456 348 D HA 0.456 5.102 4.640 0.010 0.000 0.287 348 D C -0.957 175.348 176.300 0.008 0.000 1.186 348 D CA 0.086 54.089 54.000 0.006 0.000 0.916 348 D CB 0.115 40.903 40.800 -0.021 0.000 1.029 348 D HN 0.340 nan 8.370 nan 0.000 0.498 349 L N 2.900 124.140 121.223 0.028 0.000 2.709 349 L HA 0.346 4.692 4.340 0.010 0.000 0.236 349 L C 0.098 177.010 176.870 0.070 0.000 1.266 349 L CA -0.282 54.572 54.840 0.022 0.000 0.987 349 L CB 0.660 42.716 42.059 -0.006 0.000 1.306 349 L HN 0.235 nan 8.230 nan 0.000 0.467 350 D N -1.294 119.153 120.400 0.078 0.000 2.503 350 D HA 0.044 4.690 4.640 0.010 0.000 0.218 350 D C 1.522 177.874 176.300 0.087 0.000 1.183 350 D CA 0.186 54.274 54.000 0.147 0.000 0.827 350 D CB 0.429 41.365 40.800 0.226 0.000 1.034 350 D HN 0.241 nan 8.370 nan 0.000 0.510 351 G N 2.722 111.533 108.800 0.018 0.000 2.599 351 G HA2 -0.415 3.551 3.960 0.010 0.000 0.219 351 G HA3 -0.415 3.551 3.960 0.010 0.000 0.219 351 G C 1.479 176.373 174.900 -0.011 0.000 1.193 351 G CA 1.490 46.570 45.100 -0.034 0.000 0.778 351 G HN 0.491 nan 8.290 nan 0.000 0.589 352 N N 1.214 119.933 118.700 0.030 0.000 2.272 352 N HA -0.087 4.658 4.740 0.010 0.000 0.185 352 N C 2.187 177.739 175.510 0.069 0.000 1.014 352 N CA 1.228 54.307 53.050 0.049 0.000 0.870 352 N CB -0.603 37.922 38.487 0.063 0.000 0.975 352 N HN 0.435 nan 8.380 nan 0.000 0.433 353 L N 0.180 121.472 121.223 0.113 0.000 2.275 353 L HA 0.023 4.369 4.340 0.010 0.000 0.215 353 L C 2.155 179.120 176.870 0.158 0.000 1.119 353 L CA 0.586 55.529 54.840 0.173 0.000 0.790 353 L CB -0.307 41.940 42.059 0.314 0.000 0.919 353 L HN 0.093 nan 8.230 nan 0.000 0.443 354 L N 0.049 121.320 121.223 0.079 0.000 2.492 354 L HA 0.103 4.449 4.340 0.010 0.000 0.223 354 L C 1.033 177.880 176.870 -0.039 0.000 1.132 354 L CA 0.093 54.939 54.840 0.009 0.000 0.850 354 L CB -0.136 41.840 42.059 -0.138 0.000 0.966 354 L HN 0.274 nan 8.230 nan 0.000 0.454 355 I N -3.728 116.829 120.570 -0.022 0.000 2.793 355 I HA 0.315 4.491 4.170 0.010 0.000 0.313 355 I C 1.059 177.170 176.117 -0.010 0.000 0.998 355 I CA -0.424 60.860 61.300 -0.027 0.000 1.140 355 I CB 1.795 39.793 38.000 -0.004 0.000 1.327 355 I HN -0.087 nan 8.210 nan 0.000 0.491 356 S N 0.812 116.500 115.700 -0.021 0.000 2.539 356 S HA 0.129 4.605 4.470 0.010 0.000 0.221 356 S C 0.427 175.032 174.600 0.008 0.000 0.987 356 S CA -0.187 58.003 58.200 -0.016 0.000 0.929 356 S CB -0.569 62.605 63.200 -0.043 0.000 0.832 356 S HN 0.873 nan 8.310 nan 0.000 0.492 357 N N 0.956 119.676 118.700 0.034 0.000 2.571 357 N HA 0.152 4.898 4.740 0.010 0.000 0.298 357 N C -1.199 174.408 175.510 0.162 0.000 1.671 357 N CA -0.358 52.740 53.050 0.080 0.000 0.900 357 N CB 0.034 38.546 38.487 0.042 0.000 1.365 357 N HN 0.102 nan 8.380 nan 0.000 0.493 358 D N 1.272 121.731 120.400 0.098 0.000 2.455 358 D HA 0.067 4.713 4.640 0.010 0.000 0.241 358 D C 0.804 177.101 176.300 -0.006 0.000 1.138 358 D CA 0.143 54.194 54.000 0.084 0.000 0.877 358 D CB 1.126 41.967 40.800 0.068 0.000 1.187 358 D HN 0.301 nan 8.370 nan 0.000 0.451 359 R N 2.089 122.497 120.500 -0.152 0.000 2.308 359 R HA 0.180 4.526 4.340 0.010 0.000 0.202 359 R C -0.109 175.767 176.300 -0.707 0.000 0.898 359 R CA -0.001 55.799 56.100 -0.501 0.000 1.046 359 R CB 0.429 30.180 30.300 -0.916 0.000 1.026 359 R HN 0.261 nan 8.270 nan 0.000 0.512 360 F N 0.545 120.428 119.950 -0.112 0.000 2.593 360 F HA 0.404 4.936 4.527 0.009 0.000 0.320 360 F C -0.048 175.715 175.800 -0.061 0.000 1.060 360 F CA -1.254 56.676 58.000 -0.117 0.000 0.940 360 F CB 1.569 40.483 39.000 -0.143 0.000 1.268 360 F HN -0.369 nan 8.300 nan 0.000 0.475 361 K N 0.922 121.420 120.400 0.162 0.000 2.339 361 K HA 0.707 5.033 4.320 0.010 0.000 0.264 361 K C -0.269 176.384 176.600 0.089 0.000 0.986 361 K CA -0.250 56.091 56.287 0.091 0.000 0.866 361 K CB 0.998 33.530 32.500 0.054 0.000 1.103 361 K HN 0.874 nan 8.250 nan 0.000 0.441 362 G N 1.945 110.784 108.800 0.065 0.000 3.310 362 G HA2 0.305 4.271 3.960 0.010 0.000 0.174 362 G HA3 0.305 4.271 3.960 0.010 0.000 0.174 362 G C -0.423 174.494 174.900 0.028 0.000 1.097 362 G CA -0.224 44.899 45.100 0.040 0.000 0.795 362 G HN 0.529 nan 8.290 nan 0.000 0.670 363 V N -0.505 119.420 119.914 0.018 0.000 2.901 363 V HA 0.421 4.547 4.120 0.010 0.000 0.307 363 V C -0.398 175.703 176.094 0.013 0.000 1.084 363 V CA -0.205 62.101 62.300 0.010 0.000 1.184 363 V CB 0.672 32.494 31.823 -0.001 0.000 0.941 363 V HN 0.629 nan 8.190 nan 0.000 0.493 364 E N 2.414 122.615 120.200 0.002 0.000 2.320 364 E HA 0.616 4.972 4.350 0.010 0.000 0.264 364 E C -1.353 175.239 176.600 -0.013 0.000 0.923 364 E CA -1.009 55.390 56.400 -0.002 0.000 0.796 364 E CB 2.464 32.157 29.700 -0.013 0.000 1.262 364 E HN 0.553 nan 8.360 nan 0.000 0.428 365 V N 1.587 121.486 119.914 -0.025 0.000 2.370 365 V HA 0.269 4.395 4.120 0.010 0.000 0.279 365 V C -0.353 175.675 176.094 -0.110 0.000 1.029 365 V CA -0.565 61.702 62.300 -0.055 0.000 0.870 365 V CB 1.247 33.033 31.823 -0.062 0.000 0.984 365 V HN 0.361 nan 8.190 nan 0.000 0.451 366 V N 5.092 124.947 119.914 -0.098 0.000 2.569 366 V HA 0.497 4.623 4.120 0.010 0.000 0.301 366 V C 0.279 176.313 176.094 -0.100 0.000 1.044 366 V CA -0.836 61.404 62.300 -0.100 0.000 0.874 366 V CB 1.618 33.401 31.823 -0.066 0.000 1.002 366 V HN 0.934 nan 8.190 nan 0.000 0.424 367 N N 3.717 122.344 118.700 -0.122 0.000 2.747 367 N HA -0.217 4.529 4.740 0.010 0.000 0.249 367 N C 1.242 176.691 175.510 -0.102 0.000 1.107 367 N CA 1.624 54.613 53.050 -0.101 0.000 0.707 367 N CB -0.979 37.469 38.487 -0.064 0.000 1.054 367 N HN 1.613 nan 8.380 nan 0.000 0.555 368 G N -1.173 107.526 108.800 -0.169 0.000 2.212 368 G HA2 -0.369 3.597 3.960 0.010 0.000 0.266 368 G HA3 -0.369 3.597 3.960 0.010 0.000 0.266 368 G C 0.119 175.009 174.900 -0.017 0.000 0.978 368 G CA 1.040 46.066 45.100 -0.122 0.000 0.632 368 G HN 0.505 nan 8.290 nan 0.000 0.537 369 K N 0.366 120.744 120.400 -0.037 0.000 2.143 369 K HA 0.517 4.843 4.320 0.010 0.000 0.272 369 K C 0.504 177.096 176.600 -0.014 0.000 1.001 369 K CA -1.001 55.277 56.287 -0.015 0.000 0.915 369 K CB 1.161 33.643 32.500 -0.030 0.000 1.047 369 K HN 0.031 nan 8.250 nan 0.000 0.458 370 I N 2.713 123.281 120.570 -0.003 0.000 2.533 370 I HA 0.001 4.177 4.170 0.010 0.000 0.284 370 I C 0.179 176.274 176.117 -0.038 0.000 1.109 370 I CA 0.618 61.912 61.300 -0.010 0.000 1.412 370 I CB 0.660 38.650 38.000 -0.017 0.000 1.396 370 I HN 0.540 nan 8.210 nan 0.000 0.543 371 T N 7.927 122.458 114.554 -0.037 0.000 2.833 371 T HA 0.487 4.842 4.350 0.010 0.000 0.297 371 T C 0.096 174.766 174.700 -0.050 0.000 1.015 371 T CA -0.533 61.536 62.100 -0.052 0.000 0.963 371 T CB 0.954 69.796 68.868 -0.043 0.000 0.955 371 T HN 0.234 nan 8.240 nan 0.000 0.449 372 L N 4.363 125.533 121.223 -0.088 0.000 2.349 372 L HA 0.419 4.765 4.340 0.010 0.000 0.275 372 L C 0.865 177.723 176.870 -0.019 0.000 1.115 372 L CA -0.786 54.013 54.840 -0.068 0.000 0.820 372 L CB 0.523 42.461 42.059 -0.201 0.000 1.135 372 L HN 0.675 nan 8.230 nan 0.000 0.445 373 N N 0.101 118.828 118.700 0.045 0.000 2.538 373 N HA 0.181 4.927 4.740 0.010 0.000 0.292 373 N C -0.302 175.286 175.510 0.131 0.000 1.262 373 N CA -0.729 52.358 53.050 0.061 0.000 0.976 373 N CB 0.577 39.092 38.487 0.047 0.000 1.161 373 N HN 0.367 nan 8.380 nan 0.000 0.598 374 D N -0.743 119.717 120.400 0.100 0.000 2.342 374 D HA 0.157 4.803 4.640 0.010 0.000 0.221 374 D C -0.041 176.286 176.300 0.045 0.000 1.101 374 D CA -0.035 54.027 54.000 0.103 0.000 0.837 374 D CB -0.025 40.818 40.800 0.071 0.000 0.938 374 D HN 0.365 nan 8.370 nan 0.000 0.508 375 L N 1.837 123.088 121.223 0.047 0.000 2.485 375 L HA 0.112 4.458 4.340 0.010 0.000 0.275 375 L C -1.916 174.950 176.870 -0.007 0.000 1.207 375 L CA -1.269 53.586 54.840 0.024 0.000 0.855 375 L CB 0.051 42.134 42.059 0.040 0.000 1.114 375 L HN -0.279 nan 8.230 nan 0.000 0.485 376 P HA 0.145 nan 4.420 nan 0.000 0.271 376 P C 0.470 177.738 177.300 -0.053 0.000 1.244 376 P CA 0.481 63.527 63.100 -0.090 0.000 0.793 376 P CB 0.625 32.275 31.700 -0.083 0.000 0.984 377 G N 1.020 109.764 108.800 -0.093 0.000 2.556 377 G HA2 -0.316 3.650 3.960 0.010 0.000 0.283 377 G HA3 -0.316 3.650 3.960 0.010 0.000 0.283 377 G C 0.846 175.839 174.900 0.155 0.000 1.177 377 G CA 0.381 45.522 45.100 0.068 0.000 0.978 377 G HN 0.659 nan 8.290 nan 0.000 0.554 378 I N -0.285 120.354 120.570 0.114 0.000 3.564 378 I HA 0.488 4.664 4.170 0.010 0.000 0.294 378 I C 1.621 177.761 176.117 0.037 0.000 1.289 378 I CA 0.989 62.328 61.300 0.066 0.000 1.325 378 I CB -0.349 37.648 38.000 -0.006 0.000 1.039 378 I HN 2.285 nan 8.210 nan 0.000 0.474 379 G N 2.149 110.972 108.800 0.039 0.000 2.212 379 G HA2 -0.166 3.800 3.960 0.010 0.000 0.255 379 G HA3 -0.166 3.800 3.960 0.010 0.000 0.255 379 G C 0.006 174.920 174.900 0.023 0.000 1.062 379 G CA 0.172 45.298 45.100 0.043 0.000 0.815 379 G HN 0.888 nan 8.290 nan 0.000 0.497 380 V N -3.132 116.786 119.914 0.006 0.000 3.001 380 V HA 0.946 5.072 4.120 0.010 0.000 0.314 380 V C -0.035 176.110 176.094 0.085 0.000 1.099 380 V CA -1.026 61.277 62.300 0.005 0.000 0.989 380 V CB 2.342 34.060 31.823 -0.176 0.000 1.040 380 V HN 0.833 nan 8.190 nan 0.000 0.434 381 M N 2.672 122.355 119.600 0.140 0.000 2.326 381 M HA 0.576 5.062 4.480 0.010 0.000 0.306 381 M C -0.460 175.955 176.300 0.192 0.000 1.054 381 M CA -0.603 54.787 55.300 0.149 0.000 0.922 381 M CB 1.905 34.559 32.600 0.090 0.000 1.632 381 M HN 1.004 nan 8.290 nan 0.000 0.436 382 K N 0.000 120.466 120.400 0.111 0.000 2.780 382 K HA 0.000 4.326 4.320 0.010 0.000 0.191 382 K CA 0.000 56.184 56.287 -0.171 0.000 0.838 382 K CB 0.000 32.304 32.500 -0.327 0.000 1.064 382 K HN 0.000 nan 8.250 nan 0.000 0.543