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 1qy9_1_D DATA FIRST_RESID 2 DATA SEQUENCE KPQVYHVDAF TSQPFRGNSA GVVFPADNLS EAQXQLIARE LGHSETAFLL DATA SEQUENCE HSDDSDVRIR YFTPTVEVPI CGHATVAAHY VRAKVLGLGN CTIWQTSLAG DATA SEQUENCE KHRVTIEKHN DDYRISLEQG TPGFEPPLEG ETRAAIINAL HLTEDDILPG DATA SEQUENCE LPIQVATTGH SKVXIPLKPE VDIDALSPDL NALTAISKKI GCNGFFPFQI DATA SEQUENCE RPGKNETDGR XFSPAIGIVE DPVTGNANGP XGAWLVHHNV LPHDGNVLRV DATA SEQUENCE KGHQGRALGR DGXIEVTVTI RDNQPEKVTI SGTAVILFHA EWAIEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.630 176.600 0.051 0.000 0.988 2 K CA 0.000 56.323 56.287 0.060 0.000 0.838 2 K CB 0.000 32.537 32.500 0.062 0.000 1.064 3 P HA 0.059 nan 4.420 nan 0.000 0.268 3 P C -1.012 176.403 177.300 0.192 0.000 1.205 3 P CA -0.026 63.122 63.100 0.079 0.000 0.771 3 P CB 0.604 32.335 31.700 0.051 0.000 0.858 4 Q N 0.182 119.965 119.800 -0.028 0.000 2.416 4 Q HA 0.730 5.070 4.340 -0.000 0.000 0.279 4 Q C -1.374 174.610 176.000 -0.026 0.000 1.101 4 Q CA -1.175 54.551 55.803 -0.128 0.000 0.830 4 Q CB 2.940 31.433 28.738 -0.408 0.000 1.402 4 Q HN 0.244 nan 8.270 nan 0.000 0.445 5 V N 1.367 121.184 119.914 -0.162 0.000 2.686 5 V HA 0.531 4.651 4.120 -0.000 0.000 0.306 5 V C -2.063 174.010 176.094 -0.036 0.000 1.065 5 V CA -0.367 61.886 62.300 -0.079 0.000 0.894 5 V CB 1.357 32.938 31.823 -0.403 0.000 1.004 5 V HN 0.674 nan 8.190 nan 0.000 0.424 6 Y N 4.573 124.838 120.300 -0.058 0.000 2.393 6 Y HA 0.561 5.111 4.550 -0.000 0.000 0.341 6 Y C -0.053 175.744 175.900 -0.172 0.000 0.988 6 Y CA -0.425 57.641 58.100 -0.057 0.000 1.078 6 Y CB 1.833 40.290 38.460 -0.005 0.000 1.203 6 Y HN 0.817 nan 8.280 nan 0.000 0.453 7 H N 2.334 121.181 119.070 -0.371 0.000 2.551 7 H HA 0.747 5.303 4.556 -0.000 0.000 0.321 7 H C -1.639 173.494 175.328 -0.324 0.000 1.028 7 H CA -0.616 55.161 56.048 -0.452 0.000 1.215 7 H CB 0.732 29.890 29.762 -1.008 0.000 1.414 7 H HN 0.456 nan 8.280 nan 0.000 0.480 8 V N 4.895 124.743 119.914 -0.110 0.000 2.709 8 V HA 0.189 4.309 4.120 -0.000 0.000 0.308 8 V C -0.688 175.360 176.094 -0.077 0.000 1.062 8 V CA -1.000 61.252 62.300 -0.079 0.000 0.901 8 V CB 2.011 33.756 31.823 -0.131 0.000 1.003 8 V HN 0.836 nan 8.190 nan 0.000 0.425 9 D N 3.279 123.636 120.400 -0.071 0.000 2.329 9 D HA 0.656 5.296 4.640 -0.000 0.000 0.232 9 D C 0.017 176.238 176.300 -0.133 0.000 1.088 9 D CA 0.113 54.079 54.000 -0.056 0.000 0.835 9 D CB 2.103 42.880 40.800 -0.039 0.000 1.078 9 D HN 0.760 nan 8.370 nan 0.000 0.495 10 A N 1.657 124.414 122.820 -0.105 0.000 2.282 10 A HA 0.610 4.930 4.320 -0.000 0.000 0.319 10 A C -0.210 177.319 177.584 -0.091 0.000 1.121 10 A CA -0.469 51.428 52.037 -0.233 0.000 0.836 10 A CB 0.322 19.142 19.000 -0.300 0.000 1.146 10 A HN 0.505 nan 8.150 nan 0.000 0.494 11 F N -0.907 119.011 119.950 -0.054 0.000 3.080 11 F HA -0.132 4.395 4.527 -0.000 0.000 0.292 11 F C 0.587 176.361 175.800 -0.043 0.000 0.891 11 F CA 1.669 59.642 58.000 -0.044 0.000 1.086 11 F CB -1.825 37.156 39.000 -0.032 0.000 1.095 11 F HN 0.942 nan 8.300 nan 0.000 0.633 12 T N -1.738 112.841 114.554 0.043 0.000 2.827 12 T HA 0.521 4.871 4.350 -0.000 0.000 0.328 12 T C 0.345 175.018 174.700 -0.045 0.000 1.598 12 T CA 0.045 62.158 62.100 0.022 0.000 1.043 12 T CB 1.134 70.022 68.868 0.033 0.000 1.447 12 T HN 0.261 nan 8.240 nan 0.000 0.491 13 S N 1.665 117.353 115.700 -0.020 0.000 2.539 13 S HA 0.306 4.776 4.470 -0.000 0.000 0.221 13 S C 0.229 174.813 174.600 -0.027 0.000 0.987 13 S CA -0.419 57.761 58.200 -0.035 0.000 0.929 13 S CB -0.036 63.160 63.200 -0.007 0.000 0.832 13 S HN 0.672 nan 8.310 nan 0.000 0.492 14 Q N 2.470 122.262 119.800 -0.014 0.000 2.314 14 Q HA 0.449 4.789 4.340 -0.000 0.000 0.259 14 Q C -2.849 173.126 176.000 -0.042 0.000 0.951 14 Q CA -2.448 53.354 55.803 -0.002 0.000 0.909 14 Q CB 1.025 29.786 28.738 0.039 0.000 1.236 14 Q HN 0.179 nan 8.270 nan 0.000 0.444 15 P HA -0.067 nan 4.420 nan 0.000 0.266 15 P C -0.709 176.454 177.300 -0.229 0.000 1.195 15 P CA 0.232 63.117 63.100 -0.359 0.000 0.768 15 P CB 0.202 31.574 31.700 -0.547 0.000 0.838 16 F N -1.283 118.697 119.950 0.050 0.000 2.840 16 F HA -0.260 4.267 4.527 -0.000 0.000 0.310 16 F C 0.949 176.784 175.800 0.058 0.000 0.688 16 F CA 0.870 58.905 58.000 0.059 0.000 1.286 16 F CB -1.417 37.610 39.000 0.046 0.000 1.612 16 F HN 0.339 nan 8.300 nan 0.000 0.335 17 R N 0.226 120.811 120.500 0.142 0.000 3.112 17 R HA 0.840 5.180 4.340 -0.000 0.000 0.227 17 R C 1.319 177.669 176.300 0.084 0.000 1.519 17 R CA -0.279 55.889 56.100 0.112 0.000 1.051 17 R CB -0.244 30.111 30.300 0.092 0.000 1.652 17 R HN 0.348 nan 8.270 nan 0.000 0.517 18 G N 1.032 109.881 108.800 0.080 0.000 2.574 18 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.282 18 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.282 18 G C -0.425 174.516 174.900 0.069 0.000 1.257 18 G CA 0.245 45.398 45.100 0.088 0.000 0.956 18 G HN 0.516 nan 8.290 nan 0.000 0.560 19 N N 0.154 118.894 118.700 0.066 0.000 2.399 19 N HA 0.562 5.302 4.740 -0.000 0.000 0.280 19 N C 0.174 175.734 175.510 0.083 0.000 1.008 19 N CA 0.355 53.397 53.050 -0.014 0.000 0.894 19 N CB 1.575 39.913 38.487 -0.247 0.000 1.273 19 N HN 1.099 nan 8.380 nan 0.000 0.486 20 S N 2.208 117.970 115.700 0.103 0.000 2.584 20 S HA 0.836 5.306 4.470 -0.000 0.000 0.273 20 S C -0.153 174.457 174.600 0.017 0.000 1.311 20 S CA -0.563 57.688 58.200 0.084 0.000 1.034 20 S CB 1.266 64.580 63.200 0.190 0.000 0.939 20 S HN 0.642 nan 8.310 nan 0.000 0.513 21 A N 2.034 124.643 122.820 -0.353 0.000 2.572 21 A HA 0.834 5.154 4.320 -0.000 0.000 0.295 21 A C 0.017 176.945 177.584 -1.094 0.000 1.072 21 A CA -0.529 51.152 52.037 -0.593 0.000 0.691 21 A CB 1.237 20.027 19.000 -0.350 0.000 1.291 21 A HN 1.365 nan 8.150 nan 0.000 0.404 22 G N -0.463 107.693 108.800 -1.074 0.000 2.412 22 G HA2 0.580 4.540 3.960 -0.000 0.000 0.318 22 G HA3 0.580 4.540 3.960 -0.000 0.000 0.318 22 G C -1.082 173.617 174.900 -0.335 0.000 1.146 22 G CA -0.466 44.280 45.100 -0.589 0.000 0.882 22 G HN 1.108 nan 8.290 nan 0.000 0.501 23 V N 1.261 121.063 119.914 -0.188 0.000 2.525 23 V HA 0.481 4.601 4.120 -0.000 0.000 0.299 23 V C -0.522 175.565 176.094 -0.012 0.000 1.034 23 V CA -0.647 61.564 62.300 -0.148 0.000 0.863 23 V CB 1.667 33.425 31.823 -0.107 0.000 0.999 23 V HN 0.560 nan 8.190 nan 0.000 0.423 24 V N 6.260 126.105 119.914 -0.114 0.000 2.588 24 V HA 0.765 4.885 4.120 -0.000 0.000 0.304 24 V C -0.715 175.487 176.094 0.179 0.000 1.042 24 V CA -0.552 61.762 62.300 0.023 0.000 0.877 24 V CB 1.578 33.349 31.823 -0.087 0.000 0.996 24 V HN 0.858 nan 8.190 nan 0.000 0.425 25 F N 4.077 124.081 119.950 0.091 0.000 2.678 25 F HA 0.902 5.429 4.527 0.000 0.000 0.308 25 F C -3.256 172.600 175.800 0.093 0.000 1.118 25 F CA -2.646 55.380 58.000 0.043 0.000 0.959 25 F CB 1.431 40.397 39.000 -0.057 0.000 1.305 25 F HN 0.289 nan 8.300 nan 0.000 0.443 26 P HA 0.433 nan 4.420 nan 0.000 0.277 26 P C -0.421 176.955 177.300 0.127 0.000 1.240 26 P CA -0.292 62.927 63.100 0.198 0.000 0.798 26 P CB 1.612 33.413 31.700 0.169 0.000 0.979 27 A N 1.112 123.998 122.820 0.110 0.000 2.538 27 A HA 0.105 4.425 4.320 -0.000 0.000 0.269 27 A C 1.250 178.853 177.584 0.031 0.000 1.231 27 A CA -0.087 52.008 52.037 0.097 0.000 0.948 27 A CB -0.513 18.614 19.000 0.213 0.000 1.110 27 A HN 0.433 nan 8.150 nan 0.000 0.529 28 D N 0.566 120.991 120.400 0.041 0.000 2.218 28 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 28 D C 0.423 176.734 176.300 0.018 0.000 0.976 28 D CA 1.123 55.149 54.000 0.043 0.000 0.853 28 D CB 0.081 40.943 40.800 0.102 0.000 0.939 28 D HN 0.424 nan 8.370 nan 0.000 0.481 29 N N -0.278 118.425 118.700 0.004 0.000 2.214 29 N HA 0.162 4.902 4.740 -0.000 0.000 0.214 29 N C -0.336 175.142 175.510 -0.053 0.000 1.132 29 N CA -0.002 53.038 53.050 -0.017 0.000 0.856 29 N CB 0.690 39.172 38.487 -0.009 0.000 1.020 29 N HN 0.069 nan 8.380 nan 0.000 0.509 30 L N 0.854 122.030 121.223 -0.077 0.000 2.289 30 L HA 0.377 4.717 4.340 -0.000 0.000 0.285 30 L C 0.725 177.510 176.870 -0.142 0.000 1.049 30 L CA -0.757 54.002 54.840 -0.136 0.000 0.804 30 L CB 1.192 43.131 42.059 -0.200 0.000 1.195 30 L HN 0.124 nan 8.230 nan 0.000 0.428 31 S N 1.276 116.892 115.700 -0.141 0.000 2.589 31 S HA 0.083 4.553 4.470 -0.000 0.000 0.265 31 S C 0.861 175.355 174.600 -0.177 0.000 1.342 31 S CA -0.536 57.590 58.200 -0.123 0.000 1.005 31 S CB 0.921 64.061 63.200 -0.100 0.000 0.909 31 S HN 0.697 nan 8.310 nan 0.000 0.555 32 E N 1.130 121.265 120.200 -0.109 0.000 2.085 32 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 32 E C 2.321 178.811 176.600 -0.184 0.000 0.994 32 E CA 1.340 57.690 56.400 -0.083 0.000 0.801 32 E CB -0.510 29.215 29.700 0.042 0.000 0.743 32 E HN 0.821 nan 8.360 nan 0.000 0.453 33 A N 1.299 124.039 122.820 -0.134 0.000 1.969 33 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 33 A C 1.473 178.935 177.584 -0.203 0.000 1.169 33 A CA 0.770 52.727 52.037 -0.132 0.000 0.635 33 A CB -0.199 18.754 19.000 -0.079 0.000 0.810 33 A HN 0.166 nan 8.150 nan 0.000 0.445 37 L N 0.901 122.029 121.223 -0.158 0.000 2.109 37 L HA 0.243 4.583 4.340 -0.000 0.000 0.207 37 L C 1.741 178.602 176.870 -0.016 0.000 1.086 37 L CA 1.727 56.526 54.840 -0.068 0.000 0.760 37 L CB -0.299 41.708 42.059 -0.087 0.000 0.910 37 L HN 0.456 nan 8.230 nan 0.000 0.437 38 I N -0.561 119.992 120.570 -0.028 0.000 2.252 38 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 38 I C 2.553 178.804 176.117 0.224 0.000 1.102 38 I CA 1.144 62.510 61.300 0.110 0.000 1.385 38 I CB -0.582 37.505 38.000 0.145 0.000 1.064 38 I HN 0.317 nan 8.210 nan 0.000 0.414 39 A N 0.593 123.551 122.820 0.229 0.000 1.933 39 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 39 A C 2.451 180.145 177.584 0.183 0.000 1.175 39 A CA 1.552 53.747 52.037 0.263 0.000 0.628 39 A CB -0.617 18.583 19.000 0.334 0.000 0.814 39 A HN 0.331 nan 8.150 nan 0.000 0.444 40 R N -0.471 120.106 120.500 0.129 0.000 2.081 40 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 40 R C 2.123 178.480 176.300 0.094 0.000 1.131 40 R CA 1.919 58.080 56.100 0.101 0.000 0.960 40 R CB -0.203 30.140 30.300 0.071 0.000 0.856 40 R HN 0.525 nan 8.270 nan 0.000 0.436 41 E N 0.569 120.834 120.200 0.109 0.000 2.072 41 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 41 E C 1.969 178.634 176.600 0.108 0.000 0.985 41 E CA 1.262 57.733 56.400 0.118 0.000 0.801 41 E CB -0.171 29.628 29.700 0.165 0.000 0.750 41 E HN 0.395 nan 8.360 nan 0.000 0.452 42 L N -1.249 120.050 121.223 0.127 0.000 2.156 42 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 42 L C 1.858 178.631 176.870 -0.162 0.000 1.095 42 L CA 0.746 55.602 54.840 0.026 0.000 0.770 42 L CB -0.438 41.703 42.059 0.137 0.000 0.914 42 L HN 0.482 nan 8.230 nan 0.000 0.439 43 G N -1.068 107.710 108.800 -0.037 0.000 2.162 43 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 43 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 43 G C 0.278 175.160 174.900 -0.030 0.000 0.976 43 G CA -0.002 45.083 45.100 -0.025 0.000 0.655 43 G HN 0.427 nan 8.290 nan 0.000 0.533 44 H N 0.798 119.912 119.070 0.072 0.000 2.757 44 H HA 0.314 4.870 4.556 0.000 0.000 0.370 44 H C 2.180 177.572 175.328 0.107 0.000 1.172 44 H CA 0.673 56.758 56.048 0.062 0.000 1.426 44 H CB 0.998 30.765 29.762 0.008 0.000 1.438 44 H HN 0.376 nan 8.280 nan 0.000 0.612 45 S N 1.143 117.007 115.700 0.273 0.000 2.374 45 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 45 S C 0.371 175.124 174.600 0.256 0.000 1.037 45 S CA 1.298 59.639 58.200 0.235 0.000 1.024 45 S CB 0.067 63.397 63.200 0.217 0.000 0.861 45 S HN 0.646 nan 8.310 nan 0.000 0.456 46 E N -0.496 119.861 120.200 0.263 0.000 2.331 46 E HA 0.598 4.948 4.350 -0.000 0.000 0.275 46 E C -1.527 175.127 176.600 0.090 0.000 0.895 46 E CA -0.322 56.187 56.400 0.181 0.000 0.753 46 E CB 2.362 32.124 29.700 0.103 0.000 1.216 46 E HN 0.088 nan 8.360 nan 0.000 0.434 47 T N 1.275 115.909 114.554 0.133 0.000 2.807 47 T HA 0.713 5.063 4.350 -0.000 0.000 0.279 47 T C -0.807 173.836 174.700 -0.096 0.000 0.993 47 T CA -0.636 61.435 62.100 -0.049 0.000 0.970 47 T CB 1.265 70.121 68.868 -0.021 0.000 0.950 47 T HN 0.478 nan 8.240 nan 0.000 0.441 48 A N 3.236 125.874 122.820 -0.304 0.000 2.290 48 A HA 0.793 5.113 4.320 -0.000 0.000 0.310 48 A C -0.934 176.371 177.584 -0.464 0.000 1.202 48 A CA -0.506 51.314 52.037 -0.362 0.000 0.837 48 A CB 0.112 18.865 19.000 -0.410 0.000 1.139 48 A HN 0.742 nan 8.150 nan 0.000 0.509 49 F N 2.027 121.897 119.950 -0.134 0.000 2.444 49 F HA 0.458 4.985 4.527 -0.000 0.000 0.342 49 F C 0.018 175.748 175.800 -0.117 0.000 1.121 49 F CA -0.407 57.561 58.000 -0.053 0.000 0.997 49 F CB 1.762 40.771 39.000 0.014 0.000 1.130 49 F HN 0.348 nan 8.300 nan 0.000 0.454 50 L N 5.300 126.551 121.223 0.047 0.000 2.275 50 L HA 0.566 4.906 4.340 -0.000 0.000 0.288 50 L C -0.840 175.985 176.870 -0.076 0.000 1.046 50 L CA -0.660 54.130 54.840 -0.082 0.000 0.805 50 L CB 1.091 43.044 42.059 -0.175 0.000 1.193 50 L HN 0.481 nan 8.230 nan 0.000 0.426 51 L N 2.516 123.665 121.223 -0.122 0.000 2.354 51 L HA 0.499 4.839 4.340 -0.000 0.000 0.264 51 L C 0.106 176.857 176.870 -0.199 0.000 1.008 51 L CA -0.603 54.156 54.840 -0.135 0.000 0.819 51 L CB 1.678 43.722 42.059 -0.024 0.000 1.339 51 L HN 0.414 nan 8.230 nan 0.000 0.420 52 H N 0.399 119.479 119.070 0.017 0.000 2.607 52 H HA 0.603 5.159 4.556 -0.000 0.000 0.367 52 H C -0.165 175.171 175.328 0.014 0.000 1.181 52 H CA -0.121 55.934 56.048 0.010 0.000 1.402 52 H CB 1.659 31.427 29.762 0.011 0.000 1.474 52 H HN 0.592 nan 8.280 nan 0.000 0.596 53 S N 0.038 115.824 115.700 0.144 0.000 2.570 53 S HA 0.075 4.545 4.470 -0.000 0.000 0.270 53 S C 0.167 174.805 174.600 0.063 0.000 1.149 53 S CA -0.759 57.491 58.200 0.083 0.000 0.837 53 S CB 1.840 65.078 63.200 0.063 0.000 1.124 53 S HN 0.671 nan 8.310 nan 0.000 0.465 54 D N 0.408 120.831 120.400 0.039 0.000 2.349 54 D HA 0.055 4.695 4.640 -0.000 0.000 0.224 54 D C 0.378 176.684 176.300 0.010 0.000 1.029 54 D CA 0.577 54.589 54.000 0.020 0.000 0.879 54 D CB -0.207 40.599 40.800 0.009 0.000 0.906 54 D HN 0.679 nan 8.370 nan 0.000 0.528 55 D N -0.685 119.723 120.400 0.015 0.000 2.651 55 D HA 0.099 4.739 4.640 -0.000 0.000 0.280 55 D C -0.368 175.937 176.300 0.008 0.000 1.496 55 D CA -0.433 53.564 54.000 -0.005 0.000 0.792 55 D CB -0.287 40.499 40.800 -0.023 0.000 1.144 55 D HN 0.103 nan 8.370 nan 0.000 0.470 56 S N -1.635 114.093 115.700 0.047 0.000 2.611 56 S HA 0.279 4.749 4.470 -0.000 0.000 0.268 56 S C -0.152 174.513 174.600 0.108 0.000 1.156 56 S CA -0.740 57.519 58.200 0.098 0.000 0.817 56 S CB 1.410 64.687 63.200 0.129 0.000 1.122 56 S HN -0.176 nan 8.310 nan 0.000 0.466 57 D N -0.165 120.321 120.400 0.143 0.000 2.178 57 D HA 0.073 4.713 4.640 -0.000 0.000 0.202 57 D C 0.577 176.926 176.300 0.082 0.000 0.974 57 D CA 1.744 55.811 54.000 0.111 0.000 0.841 57 D CB 0.348 41.219 40.800 0.118 0.000 0.953 57 D HN 0.375 nan 8.370 nan 0.000 0.478 58 V N -0.156 119.808 119.914 0.083 0.000 3.023 58 V HA 0.272 4.392 4.120 -0.000 0.000 0.294 58 V C -1.657 174.456 176.094 0.033 0.000 1.324 58 V CA -0.966 61.343 62.300 0.015 0.000 0.979 58 V CB 2.818 34.601 31.823 -0.068 0.000 1.093 58 V HN -0.075 nan 8.190 nan 0.000 0.434 59 R N 5.480 125.978 120.500 -0.004 0.000 2.460 59 R HA 0.774 5.114 4.340 -0.000 0.000 0.303 59 R C -1.383 174.890 176.300 -0.046 0.000 0.968 59 R CA -0.609 55.500 56.100 0.014 0.000 0.889 59 R CB 1.482 31.797 30.300 0.025 0.000 1.123 59 R HN 0.760 nan 8.270 nan 0.000 0.455 60 I N 4.143 124.683 120.570 -0.049 0.000 2.465 60 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 60 I C -0.109 175.888 176.117 -0.201 0.000 1.014 60 I CA -0.970 60.199 61.300 -0.219 0.000 1.093 60 I CB 2.101 39.846 38.000 -0.425 0.000 1.267 60 I HN 0.522 nan 8.210 nan 0.000 0.431 61 R N 4.965 125.376 120.500 -0.149 0.000 2.460 61 R HA 0.585 4.925 4.340 -0.000 0.000 0.303 61 R C -1.684 174.589 176.300 -0.045 0.000 0.968 61 R CA -0.782 55.306 56.100 -0.019 0.000 0.889 61 R CB 1.834 32.235 30.300 0.167 0.000 1.123 61 R HN 0.413 nan 8.270 nan 0.000 0.455 62 Y N 2.149 122.449 120.300 0.001 0.000 2.350 62 Y HA 0.428 4.978 4.550 0.000 0.000 0.338 62 Y C -0.606 175.229 175.900 -0.108 0.000 0.961 62 Y CA -0.672 57.450 58.100 0.037 0.000 1.100 62 Y CB 1.284 39.707 38.460 -0.062 0.000 1.179 62 Y HN 0.399 nan 8.280 nan 0.000 0.454 63 F N 1.002 121.129 119.950 0.296 0.000 2.529 63 F HA 0.464 4.991 4.527 0.000 0.000 0.320 63 F C 0.482 176.402 175.800 0.200 0.000 1.118 63 F CA -1.082 57.055 58.000 0.229 0.000 0.915 63 F CB 2.066 41.221 39.000 0.258 0.000 1.161 63 F HN 0.462 nan 8.300 nan 0.000 0.445 64 T N -0.337 114.399 114.554 0.302 0.000 2.732 64 T HA 0.279 4.629 4.350 -0.000 0.000 0.287 64 T C -2.012 172.840 174.700 0.254 0.000 0.993 64 T CA -1.648 60.597 62.100 0.242 0.000 0.966 64 T CB 1.150 70.119 68.868 0.167 0.000 1.047 64 T HN 0.303 nan 8.240 nan 0.000 0.527 65 P HA 0.014 nan 4.420 nan 0.000 0.223 65 P C 1.246 178.631 177.300 0.143 0.000 1.144 65 P CA 1.211 64.406 63.100 0.159 0.000 0.783 65 P CB -0.086 31.688 31.700 0.124 0.000 0.771 66 T N -6.429 108.212 114.554 0.145 0.000 2.954 66 T HA 0.284 4.634 4.350 -0.000 0.000 0.252 66 T C 0.329 175.113 174.700 0.140 0.000 0.983 66 T CA -0.141 62.032 62.100 0.122 0.000 0.941 66 T CB -0.080 68.844 68.868 0.093 0.000 1.141 66 T HN -0.085 nan 8.240 nan 0.000 0.500 67 V N 0.587 120.600 119.914 0.165 0.000 3.147 67 V HA 0.518 4.638 4.120 -0.000 0.000 0.306 67 V C -1.670 174.488 176.094 0.107 0.000 1.209 67 V CA -1.130 61.250 62.300 0.133 0.000 1.023 67 V CB 2.391 34.253 31.823 0.065 0.000 1.059 67 V HN 0.461 nan 8.190 nan 0.000 0.435 68 E N 2.079 122.251 120.200 -0.046 0.000 2.354 68 E HA 0.562 4.912 4.350 -0.000 0.000 0.269 68 E C -0.789 175.672 176.600 -0.232 0.000 1.036 68 E CA -0.319 55.825 56.400 -0.427 0.000 0.876 68 E CB 1.568 30.874 29.700 -0.656 0.000 1.009 68 E HN 0.707 nan 8.360 nan 0.000 0.416 69 V N 1.495 121.277 119.914 -0.219 0.000 2.960 69 V HA 0.463 4.583 4.120 -0.000 0.000 0.315 69 V C -2.304 173.692 176.094 -0.164 0.000 1.087 69 V CA -1.743 60.458 62.300 -0.165 0.000 0.982 69 V CB 1.323 33.066 31.823 -0.135 0.000 1.039 69 V HN 0.637 nan 8.190 nan 0.000 0.437 70 P HA 0.214 nan 4.420 nan 0.000 0.216 70 P C 0.169 177.333 177.300 -0.228 0.000 1.153 70 P CA 1.041 64.053 63.100 -0.147 0.000 0.844 70 P CB 0.347 31.960 31.700 -0.146 0.000 0.787 71 I N -3.334 116.948 120.570 -0.480 0.000 2.842 71 I HA 0.364 4.534 4.170 -0.000 0.000 0.296 71 I C -2.114 173.536 176.117 -0.779 0.000 1.538 71 I CA -1.008 59.715 61.300 -0.962 0.000 0.994 71 I CB 1.840 39.509 38.000 -0.552 0.000 1.372 71 I HN -0.209 nan 8.210 nan 0.000 0.478 72 C N 4.755 123.503 119.300 -0.920 0.000 2.608 72 C HA 0.640 5.100 4.460 -0.000 0.000 0.325 72 C C 1.383 176.253 174.990 -0.200 0.000 1.147 72 C CA 0.329 59.132 59.018 -0.358 0.000 1.359 72 C CB 0.832 28.452 27.740 -0.200 0.000 1.912 72 C HN 1.078 nan 8.230 nan 0.000 0.466 73 G N 2.649 111.436 108.800 -0.021 0.000 2.491 73 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 73 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 73 G C 1.186 176.190 174.900 0.174 0.000 1.180 73 G CA 1.907 47.075 45.100 0.114 0.000 0.774 73 G HN 1.073 nan 8.290 nan 0.000 0.562 74 H N -0.566 118.612 119.070 0.180 0.000 2.423 74 H HA 0.436 4.992 4.556 -0.000 0.000 0.297 74 H C 2.486 177.752 175.328 -0.104 0.000 1.075 74 H CA 1.209 57.253 56.048 -0.007 0.000 1.342 74 H CB -0.254 29.599 29.762 0.151 0.000 1.395 74 H HN 0.320 nan 8.280 nan 0.000 0.530 75 A N 0.632 123.082 122.820 -0.615 0.000 2.014 75 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 75 A C 2.300 179.841 177.584 -0.071 0.000 1.163 75 A CA 1.529 53.346 52.037 -0.366 0.000 0.652 75 A CB -0.881 18.001 19.000 -0.197 0.000 0.808 75 A HN 0.542 nan 8.150 nan 0.000 0.449 76 T N -0.427 114.154 114.554 0.045 0.000 2.812 76 T HA -0.086 4.264 4.350 -0.000 0.000 0.264 76 T C 1.897 176.623 174.700 0.044 0.000 1.042 76 T CA 1.465 63.642 62.100 0.127 0.000 1.140 76 T CB -0.352 68.593 68.868 0.129 0.000 0.870 76 T HN 0.139 nan 8.240 nan 0.000 0.445 77 V N 1.877 121.732 119.914 -0.098 0.000 2.287 77 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 77 V C 2.910 178.918 176.094 -0.143 0.000 1.053 77 V CA 1.817 64.008 62.300 -0.180 0.000 1.027 77 V CB -1.236 30.276 31.823 -0.518 0.000 0.646 77 V HN 0.531 nan 8.190 nan 0.000 0.447 78 A N -0.060 122.638 122.820 -0.202 0.000 1.883 78 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 78 A C 2.433 179.929 177.584 -0.147 0.000 1.186 78 A CA 2.343 54.273 52.037 -0.178 0.000 0.624 78 A CB -0.880 17.985 19.000 -0.225 0.000 0.822 78 A HN 0.592 nan 8.150 nan 0.000 0.444 79 A N -1.388 121.314 122.820 -0.197 0.000 1.877 79 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 79 A C 2.091 179.455 177.584 -0.367 0.000 1.186 79 A CA 1.616 53.468 52.037 -0.309 0.000 0.620 79 A CB -0.887 17.885 19.000 -0.381 0.000 0.822 79 A HN 0.675 nan 8.150 nan 0.000 0.443 80 H N -3.094 115.869 119.070 -0.179 0.000 2.470 80 H HA -0.063 4.493 4.556 0.000 0.000 0.289 80 H C 1.903 177.083 175.328 -0.247 0.000 1.033 80 H CA 1.543 57.466 56.048 -0.207 0.000 1.331 80 H CB -0.247 29.418 29.762 -0.160 0.000 1.414 80 H HN 0.702 nan 8.280 nan 0.000 0.545 81 Y N 1.387 121.573 120.300 -0.190 0.000 2.145 81 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 81 Y C 2.495 178.208 175.900 -0.312 0.000 1.145 81 Y CA 1.221 59.183 58.100 -0.231 0.000 1.148 81 Y CB -0.356 38.016 38.460 -0.147 0.000 0.981 81 Y HN -0.142 nan 8.280 nan 0.000 0.507 82 V N 0.548 120.340 119.914 -0.203 0.000 2.295 82 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 82 V C 2.488 178.241 176.094 -0.569 0.000 1.049 82 V CA 2.284 64.319 62.300 -0.442 0.000 1.024 82 V CB -0.669 30.817 31.823 -0.561 0.000 0.648 82 V HN 0.326 nan 8.190 nan 0.000 0.447 83 R N -0.082 120.099 120.500 -0.532 0.000 2.081 83 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 83 R C 2.334 178.355 176.300 -0.465 0.000 1.131 83 R CA 1.667 57.453 56.100 -0.525 0.000 0.960 83 R CB -0.479 29.550 30.300 -0.452 0.000 0.856 83 R HN 0.508 nan 8.270 nan 0.000 0.436 84 A N 0.769 123.260 122.820 -0.548 0.000 1.877 84 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 84 A C 2.047 179.226 177.584 -0.676 0.000 1.186 84 A CA 1.728 53.307 52.037 -0.763 0.000 0.620 84 A CB -0.362 17.812 19.000 -1.376 0.000 0.822 84 A HN 0.259 nan 8.150 nan 0.000 0.443 85 K N -0.727 119.304 120.400 -0.615 0.000 2.057 85 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 85 K C 1.812 178.299 176.600 -0.188 0.000 1.050 85 K CA 1.378 57.495 56.287 -0.284 0.000 0.935 85 K CB -0.269 32.068 32.500 -0.272 0.000 0.715 85 K HN 0.247 nan 8.250 nan 0.000 0.439 86 V N 0.840 120.595 119.914 -0.265 0.000 2.358 86 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 86 V C 1.826 177.840 176.094 -0.134 0.000 1.047 86 V CA 1.520 63.711 62.300 -0.182 0.000 1.035 86 V CB -0.274 31.381 31.823 -0.279 0.000 0.658 86 V HN 0.281 nan 8.190 nan 0.000 0.452 87 L N 0.134 121.248 121.223 -0.181 0.000 2.592 87 L HA 0.351 4.691 4.340 -0.000 0.000 0.227 87 L C 1.518 178.342 176.870 -0.077 0.000 1.127 87 L CA 0.651 55.418 54.840 -0.122 0.000 0.884 87 L CB -0.462 41.510 42.059 -0.146 0.000 1.065 87 L HN 0.517 nan 8.230 nan 0.000 0.457 88 G N 1.642 110.401 108.800 -0.068 0.000 2.314 88 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.292 88 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.292 88 G C 0.153 175.067 174.900 0.023 0.000 1.059 88 G CA -0.083 45.022 45.100 0.008 0.000 0.982 88 G HN 0.230 nan 8.290 nan 0.000 0.505 89 L N -0.436 120.768 121.223 -0.032 0.000 2.473 89 L HA 0.514 4.854 4.340 -0.000 0.000 0.268 89 L C 1.619 178.567 176.870 0.130 0.000 1.215 89 L CA 0.293 55.124 54.840 -0.014 0.000 0.823 89 L CB 0.384 42.366 42.059 -0.128 0.000 1.099 89 L HN 0.343 nan 8.230 nan 0.000 0.483 90 G N 0.466 109.316 108.800 0.082 0.000 2.849 90 G HA2 0.154 4.114 3.960 -0.000 0.000 0.174 90 G HA3 0.154 4.114 3.960 -0.000 0.000 0.174 90 G C -0.261 174.692 174.900 0.088 0.000 1.370 90 G CA -0.668 44.487 45.100 0.091 0.000 1.040 90 G HN 0.607 nan 8.290 nan 0.000 0.582 91 N N 0.122 118.846 118.700 0.039 0.000 2.399 91 N HA 0.280 5.020 4.740 -0.000 0.000 0.259 91 N C -1.020 174.489 175.510 -0.002 0.000 1.160 91 N CA 0.298 53.358 53.050 0.017 0.000 0.946 91 N CB 0.560 39.043 38.487 -0.006 0.000 1.156 91 N HN 0.244 nan 8.380 nan 0.000 0.489 92 C N 0.866 120.157 119.300 -0.016 0.000 2.783 92 C HA 0.430 4.890 4.460 -0.000 0.000 0.312 92 C C 0.214 175.160 174.990 -0.074 0.000 1.182 92 C CA -0.616 58.381 59.018 -0.035 0.000 1.432 92 C CB 1.992 29.712 27.740 -0.034 0.000 1.933 92 C HN 0.521 nan 8.230 nan 0.000 0.473 93 T N 3.791 118.298 114.554 -0.079 0.000 2.771 93 T HA 0.684 5.034 4.350 -0.000 0.000 0.281 93 T C -0.224 174.387 174.700 -0.147 0.000 0.982 93 T CA -0.034 61.975 62.100 -0.151 0.000 0.978 93 T CB 0.364 69.153 68.868 -0.133 0.000 0.930 93 T HN 0.639 nan 8.240 nan 0.000 0.447 94 I N -1.211 119.212 120.570 -0.246 0.000 3.239 94 I HA 0.877 5.047 4.170 -0.000 0.000 0.314 94 I C -1.768 174.132 176.117 -0.362 0.000 1.126 94 I CA -1.626 59.581 61.300 -0.154 0.000 0.973 94 I CB 2.105 40.078 38.000 -0.046 0.000 1.252 94 I HN 0.519 nan 8.210 nan 0.000 0.463 95 W N 1.756 123.053 121.300 -0.005 0.000 2.600 95 W HA 0.573 5.232 4.660 -0.000 0.000 0.325 95 W C -0.789 175.761 176.519 0.051 0.000 1.034 95 W CA -0.180 57.173 57.345 0.013 0.000 1.226 95 W CB 1.779 31.241 29.460 0.004 0.000 1.379 95 W HN 0.593 nan 8.180 nan 0.000 0.466 96 Q N 1.096 121.061 119.800 0.275 0.000 2.248 96 Q HA 0.825 5.165 4.340 -0.000 0.000 0.263 96 Q C -0.679 175.478 176.000 0.261 0.000 1.007 96 Q CA -0.837 55.121 55.803 0.258 0.000 0.877 96 Q CB 2.387 31.305 28.738 0.299 0.000 1.315 96 Q HN 0.257 nan 8.270 nan 0.000 0.454 97 T N 0.499 115.172 114.554 0.198 0.000 2.908 97 T HA 0.730 5.080 4.350 -0.000 0.000 0.290 97 T C -1.030 173.774 174.700 0.173 0.000 1.034 97 T CA 0.157 62.359 62.100 0.171 0.000 1.010 97 T CB 1.405 70.339 68.868 0.110 0.000 1.068 97 T HN 0.927 nan 8.240 nan 0.000 0.481 98 S N 2.664 118.471 115.700 0.178 0.000 2.661 98 S HA 0.396 4.866 4.470 -0.000 0.000 0.268 98 S C 0.861 175.535 174.600 0.123 0.000 1.162 98 S CA -0.934 57.376 58.200 0.184 0.000 0.817 98 S CB 0.319 63.702 63.200 0.304 0.000 1.141 98 S HN 0.564 nan 8.310 nan 0.000 0.477 99 L N 0.624 121.903 121.223 0.092 0.000 2.187 99 L HA -0.022 4.318 4.340 -0.000 0.000 0.213 99 L C 2.682 179.577 176.870 0.042 0.000 1.100 99 L CA 1.662 56.526 54.840 0.040 0.000 0.765 99 L CB -0.725 41.334 42.059 -0.001 0.000 0.904 99 L HN 0.911 nan 8.230 nan 0.000 0.437 100 A N -0.570 122.297 122.820 0.079 0.000 2.235 100 A HA 0.392 4.712 4.320 -0.000 0.000 0.208 100 A C 1.294 178.974 177.584 0.160 0.000 1.172 100 A CA 0.822 52.931 52.037 0.120 0.000 0.786 100 A CB -0.374 18.710 19.000 0.141 0.000 0.804 100 A HN 0.515 nan 8.150 nan 0.000 0.479 101 G N -0.873 107.988 108.800 0.102 0.000 2.418 101 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.206 101 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.206 101 G C -0.560 174.338 174.900 -0.004 0.000 1.202 101 G CA -0.329 44.769 45.100 -0.003 0.000 1.061 101 G HN 0.351 nan 8.290 nan 0.000 0.563 102 K N 0.653 120.973 120.400 -0.132 0.000 2.244 102 K HA 0.638 4.958 4.320 -0.000 0.000 0.260 102 K C -1.135 175.393 176.600 -0.119 0.000 0.951 102 K CA -0.498 55.798 56.287 0.015 0.000 0.826 102 K CB 1.329 33.861 32.500 0.052 0.000 1.108 102 K HN 0.605 nan 8.250 nan 0.000 0.433 103 H N 0.430 119.660 119.070 0.267 0.000 2.717 103 H HA 0.263 4.819 4.556 -0.000 0.000 0.366 103 H C -0.761 174.507 175.328 -0.100 0.000 1.132 103 H CA -0.845 55.279 56.048 0.126 0.000 1.180 103 H CB 1.753 31.535 29.762 0.033 0.000 1.678 103 H HN 0.302 nan 8.280 nan 0.000 0.537 104 R N 2.396 122.672 120.500 -0.373 0.000 2.347 104 R HA 0.375 4.715 4.340 -0.000 0.000 0.304 104 R C -1.214 174.798 176.300 -0.480 0.000 1.072 104 R CA -0.272 55.275 56.100 -0.921 0.000 0.980 104 R CB 0.259 29.970 30.300 -0.983 0.000 0.986 104 R HN 0.373 nan 8.270 nan 0.000 0.448 105 V N 3.895 123.500 119.914 -0.515 0.000 2.540 105 V HA 0.323 4.443 4.120 -0.000 0.000 0.302 105 V C -0.280 175.588 176.094 -0.377 0.000 1.035 105 V CA -0.652 61.390 62.300 -0.430 0.000 0.873 105 V CB 2.256 33.694 31.823 -0.642 0.000 0.992 105 V HN 0.825 nan 8.190 nan 0.000 0.428 106 T N 5.876 120.268 114.554 -0.270 0.000 2.797 106 T HA 0.607 4.957 4.350 -0.000 0.000 0.279 106 T C -0.471 174.146 174.700 -0.139 0.000 0.991 106 T CA -0.329 61.658 62.100 -0.187 0.000 0.979 106 T CB 1.082 69.870 68.868 -0.132 0.000 0.943 106 T HN 0.311 nan 8.240 nan 0.000 0.444 107 I N 3.177 123.687 120.570 -0.100 0.000 2.355 107 I HA 0.413 4.583 4.170 -0.000 0.000 0.288 107 I C 0.251 176.393 176.117 0.041 0.000 0.999 107 I CA -0.608 60.673 61.300 -0.032 0.000 1.163 107 I CB 1.324 39.285 38.000 -0.066 0.000 1.316 107 I HN 0.663 nan 8.210 nan 0.000 0.454 108 E N 5.038 125.295 120.200 0.095 0.000 2.187 108 E HA 0.368 4.718 4.350 -0.000 0.000 0.268 108 E C -0.662 176.008 176.600 0.117 0.000 0.896 108 E CA -0.797 55.650 56.400 0.078 0.000 0.766 108 E CB 2.812 32.535 29.700 0.039 0.000 1.142 108 E HN 0.327 nan 8.360 nan 0.000 0.408 109 K N 2.720 123.133 120.400 0.022 0.000 2.389 109 K HA 0.188 4.508 4.320 -0.000 0.000 0.261 109 K C -1.336 175.215 176.600 -0.081 0.000 1.014 109 K CA -0.596 55.604 56.287 -0.145 0.000 0.920 109 K CB 0.569 32.935 32.500 -0.223 0.000 1.149 109 K HN 0.438 nan 8.250 nan 0.000 0.444 110 H N 3.818 122.804 119.070 -0.140 0.000 2.638 110 H HA 0.224 4.780 4.556 -0.000 0.000 0.303 110 H C -0.800 174.469 175.328 -0.099 0.000 1.034 110 H CA -0.437 55.559 56.048 -0.087 0.000 1.225 110 H CB 0.198 29.936 29.762 -0.040 0.000 1.394 110 H HN 0.814 nan 8.280 nan 0.000 0.477 111 N N 4.302 123.116 118.700 0.189 0.000 2.688 111 N HA -0.234 4.506 4.740 -0.000 0.000 0.258 111 N C -0.132 175.348 175.510 -0.049 0.000 1.016 111 N CA 0.963 54.038 53.050 0.043 0.000 0.747 111 N CB -0.454 38.042 38.487 0.016 0.000 0.895 111 N HN 0.811 nan 8.380 nan 0.000 0.543 112 D N -2.364 117.966 120.400 -0.116 0.000 2.946 112 D HA -0.209 4.431 4.640 -0.000 0.000 0.202 112 D C -0.470 175.692 176.300 -0.231 0.000 1.068 112 D CA 1.421 55.313 54.000 -0.180 0.000 1.011 112 D CB -0.277 40.470 40.800 -0.088 0.000 1.105 112 D HN 0.566 nan 8.370 nan 0.000 0.425 113 D N -1.566 118.716 120.400 -0.197 0.000 2.442 113 D HA 0.464 5.104 4.640 -0.000 0.000 0.254 113 D C -0.532 175.609 176.300 -0.266 0.000 1.069 113 D CA -0.221 53.698 54.000 -0.135 0.000 1.017 113 D CB 0.885 41.716 40.800 0.052 0.000 1.172 113 D HN -0.044 nan 8.370 nan 0.000 0.561 114 Y N 0.040 120.407 120.300 0.111 0.000 2.485 114 Y HA 0.435 4.985 4.550 0.000 0.000 0.345 114 Y C 0.399 176.405 175.900 0.177 0.000 0.998 114 Y CA -0.838 57.310 58.100 0.079 0.000 1.059 114 Y CB 1.788 40.194 38.460 -0.090 0.000 1.234 114 Y HN 0.054 nan 8.280 nan 0.000 0.461 115 R N 3.227 123.889 120.500 0.269 0.000 2.494 115 R HA 0.619 4.959 4.340 -0.000 0.000 0.305 115 R C -1.743 174.632 176.300 0.126 0.000 0.959 115 R CA -0.593 55.611 56.100 0.175 0.000 0.864 115 R CB 0.830 31.203 30.300 0.123 0.000 1.159 115 R HN 0.593 nan 8.270 nan 0.000 0.446 116 I N 2.475 123.093 120.570 0.079 0.000 2.404 116 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 116 I C -0.189 175.920 176.117 -0.013 0.000 0.992 116 I CA -0.514 60.790 61.300 0.008 0.000 1.149 116 I CB 1.750 39.747 38.000 -0.006 0.000 1.315 116 I HN 0.552 nan 8.210 nan 0.000 0.446 117 S N 6.067 121.732 115.700 -0.057 0.000 2.503 117 S HA 0.725 5.195 4.470 -0.000 0.000 0.301 117 S C -0.738 173.799 174.600 -0.106 0.000 1.087 117 S CA -0.528 57.640 58.200 -0.054 0.000 1.042 117 S CB 2.368 65.535 63.200 -0.055 0.000 1.043 117 S HN 0.458 nan 8.310 nan 0.000 0.489 118 L N 2.645 123.824 121.223 -0.073 0.000 2.406 118 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 118 L C -0.435 176.393 176.870 -0.071 0.000 0.980 118 L CA -0.262 54.521 54.840 -0.095 0.000 0.831 118 L CB 1.609 43.621 42.059 -0.078 0.000 1.253 118 L HN 0.708 nan 8.230 nan 0.000 0.406 119 E N 3.767 123.925 120.200 -0.069 0.000 2.259 119 E HA 0.217 4.567 4.350 -0.000 0.000 0.281 119 E C -0.742 175.887 176.600 0.048 0.000 1.037 119 E CA -0.240 56.147 56.400 -0.022 0.000 0.854 119 E CB 0.735 30.413 29.700 -0.037 0.000 1.051 119 E HN 0.702 nan 8.360 nan 0.000 0.409 120 Q N 1.780 121.594 119.800 0.023 0.000 2.171 120 Q HA 0.386 4.726 4.340 -0.000 0.000 0.217 120 Q C 0.476 176.531 176.000 0.091 0.000 0.995 120 Q CA -0.711 55.110 55.803 0.030 0.000 0.979 120 Q CB 1.019 29.733 28.738 -0.038 0.000 1.152 120 Q HN 0.683 nan 8.270 nan 0.000 0.525 121 G N -0.072 108.779 108.800 0.086 0.000 2.611 121 G HA2 0.082 4.042 3.960 -0.000 0.000 0.273 121 G HA3 0.082 4.042 3.960 -0.000 0.000 0.273 121 G C -0.504 174.391 174.900 -0.007 0.000 1.305 121 G CA -0.483 44.652 45.100 0.059 0.000 1.010 121 G HN 0.427 nan 8.290 nan 0.000 0.509 122 T N 2.706 117.245 114.554 -0.025 0.000 2.867 122 T HA 0.286 4.636 4.350 -0.000 0.000 0.297 122 T C -1.965 172.669 174.700 -0.111 0.000 0.989 122 T CA -0.235 61.833 62.100 -0.054 0.000 1.159 122 T CB 0.861 69.699 68.868 -0.049 0.000 0.928 122 T HN 0.252 nan 8.240 nan 0.000 0.538 123 P HA 0.461 nan 4.420 nan 0.000 0.271 123 P C -0.089 176.961 177.300 -0.416 0.000 1.218 123 P CA -0.255 62.673 63.100 -0.286 0.000 0.780 123 P CB 0.749 32.321 31.700 -0.215 0.000 0.901 124 G N 0.863 109.250 108.800 -0.689 0.000 2.718 124 G HA2 0.681 4.641 3.960 -0.000 0.000 0.295 124 G HA3 0.681 4.641 3.960 -0.000 0.000 0.295 124 G C -2.061 172.283 174.900 -0.926 0.000 1.421 124 G CA -0.507 44.223 45.100 -0.616 0.000 0.902 124 G HN 0.234 nan 8.290 nan 0.000 0.501 125 F N 0.106 120.028 119.950 -0.047 0.000 2.561 125 F HA 0.453 4.980 4.527 0.000 0.000 0.313 125 F C 0.295 176.125 175.800 0.049 0.000 1.126 125 F CA -0.853 57.164 58.000 0.028 0.000 0.918 125 F CB 2.399 41.408 39.000 0.015 0.000 1.199 125 F HN 0.385 nan 8.300 nan 0.000 0.444 126 E N 2.851 123.192 120.200 0.234 0.000 2.314 126 E HA 0.356 4.706 4.350 -0.000 0.000 0.262 126 E C -2.445 174.276 176.600 0.201 0.000 1.093 126 E CA -1.962 54.537 56.400 0.165 0.000 0.908 126 E CB 0.502 30.265 29.700 0.106 0.000 1.091 126 E HN 0.208 nan 8.360 nan 0.000 0.425 127 P HA 0.018 nan 4.420 nan 0.000 0.266 127 P C -2.460 174.931 177.300 0.151 0.000 1.195 127 P CA -0.754 62.432 63.100 0.145 0.000 0.768 127 P CB -0.340 31.421 31.700 0.101 0.000 0.838 128 P HA -0.010 nan 4.420 nan 0.000 0.264 128 P C -0.386 176.980 177.300 0.110 0.000 1.183 128 P CA 0.532 63.719 63.100 0.145 0.000 0.763 128 P CB 0.219 31.987 31.700 0.114 0.000 0.807 129 L N 3.363 124.652 121.223 0.110 0.000 2.360 129 L HA 0.214 4.554 4.340 -0.000 0.000 0.276 129 L C 1.093 178.006 176.870 0.071 0.000 1.121 129 L CA 0.446 55.339 54.840 0.088 0.000 0.845 129 L CB -0.050 42.066 42.059 0.096 0.000 1.143 129 L HN 0.426 nan 8.230 nan 0.000 0.452 130 E N 1.074 121.309 120.200 0.057 0.000 2.440 130 E HA 0.658 5.008 4.350 -0.000 0.000 0.263 130 E C 0.315 176.937 176.600 0.036 0.000 0.938 130 E CA -0.338 56.089 56.400 0.044 0.000 0.831 130 E CB 1.743 31.467 29.700 0.040 0.000 1.456 130 E HN 0.643 nan 8.360 nan 0.000 0.427 131 G N 0.915 109.731 108.800 0.027 0.000 2.583 131 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.292 131 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.292 131 G C 0.643 175.555 174.900 0.019 0.000 1.203 131 G CA 0.847 45.960 45.100 0.022 0.000 0.987 131 G HN 0.649 nan 8.290 nan 0.000 0.554 132 E N -0.464 119.747 120.200 0.018 0.000 2.152 132 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 132 E C 2.818 179.428 176.600 0.017 0.000 0.983 132 E CA 1.464 57.873 56.400 0.014 0.000 0.818 132 E CB -0.219 29.488 29.700 0.013 0.000 0.758 132 E HN 0.474 nan 8.360 nan 0.000 0.467 133 T N 0.719 115.290 114.554 0.029 0.000 2.708 133 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 133 T C 1.829 176.554 174.700 0.041 0.000 1.037 133 T CA 1.375 63.500 62.100 0.041 0.000 1.146 133 T CB -0.152 68.749 68.868 0.055 0.000 0.865 133 T HN 0.124 nan 8.240 nan 0.000 0.435 134 R N 1.065 121.589 120.500 0.040 0.000 2.083 134 R HA -0.069 4.271 4.340 -0.000 0.000 0.237 134 R C 2.578 178.885 176.300 0.012 0.000 1.137 134 R CA 1.592 57.712 56.100 0.035 0.000 0.951 134 R CB -0.540 29.781 30.300 0.034 0.000 0.851 134 R HN 0.352 nan 8.270 nan 0.000 0.434 135 A N 0.458 123.281 122.820 0.005 0.000 1.940 135 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 135 A C 2.333 179.901 177.584 -0.026 0.000 1.176 135 A CA 1.755 53.786 52.037 -0.009 0.000 0.631 135 A CB -0.767 18.230 19.000 -0.005 0.000 0.814 135 A HN 0.579 nan 8.150 nan 0.000 0.446 136 A N -0.313 122.494 122.820 -0.023 0.000 1.929 136 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 136 A C 2.088 179.620 177.584 -0.086 0.000 1.176 136 A CA 1.274 53.284 52.037 -0.046 0.000 0.628 136 A CB -0.507 18.477 19.000 -0.027 0.000 0.816 136 A HN 0.477 nan 8.150 nan 0.000 0.444 137 I N -0.247 120.287 120.570 -0.060 0.000 2.179 137 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 137 I C 2.298 178.336 176.117 -0.132 0.000 1.088 137 I CA 1.292 62.532 61.300 -0.100 0.000 1.357 137 I CB -0.288 37.722 38.000 0.016 0.000 1.051 137 I HN 0.301 nan 8.210 nan 0.000 0.409 138 I N 0.684 121.205 120.570 -0.082 0.000 2.179 138 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 138 I C 2.316 178.362 176.117 -0.118 0.000 1.088 138 I CA 1.764 63.013 61.300 -0.084 0.000 1.357 138 I CB -0.497 37.475 38.000 -0.047 0.000 1.051 138 I HN 0.314 nan 8.210 nan 0.000 0.409 139 N N 1.016 119.650 118.700 -0.109 0.000 2.166 139 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 139 N C 1.770 177.131 175.510 -0.248 0.000 1.019 139 N CA 1.491 54.473 53.050 -0.112 0.000 0.856 139 N CB -0.075 38.373 38.487 -0.067 0.000 0.993 139 N HN 0.320 nan 8.380 nan 0.000 0.426 140 A N 0.076 122.716 122.820 -0.301 0.000 2.019 140 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 140 A C 1.963 179.149 177.584 -0.664 0.000 1.164 140 A CA 0.825 52.591 52.037 -0.452 0.000 0.644 140 A CB -0.537 18.231 19.000 -0.387 0.000 0.805 140 A HN 0.378 nan 8.150 nan 0.000 0.449 141 L N -1.956 118.970 121.223 -0.495 0.000 2.591 141 L HA 0.067 4.407 4.340 -0.000 0.000 0.228 141 L C 0.164 176.842 176.870 -0.319 0.000 1.133 141 L CA 0.268 54.855 54.840 -0.422 0.000 0.880 141 L CB -0.616 41.295 42.059 -0.246 0.000 1.033 141 L HN 0.670 nan 8.230 nan 0.000 0.450 142 H N -1.518 117.483 119.070 -0.114 0.000 2.839 142 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 142 H C -0.179 175.108 175.328 -0.067 0.000 1.224 142 H CA -0.025 55.973 56.048 -0.083 0.000 1.144 142 H CB -1.890 27.824 29.762 -0.079 0.000 1.372 142 H HN 0.251 nan 8.280 nan 0.000 0.408 143 L N -0.458 120.760 121.223 -0.009 0.000 2.299 143 L HA 0.682 5.022 4.340 -0.000 0.000 0.268 143 L C 1.070 177.929 176.870 -0.018 0.000 1.012 143 L CA -0.391 54.439 54.840 -0.016 0.000 0.816 143 L CB 1.724 43.757 42.059 -0.043 0.000 1.355 143 L HN 0.327 nan 8.230 nan 0.000 0.457 144 T N -4.611 109.931 114.554 -0.020 0.000 2.883 144 T HA 0.281 4.631 4.350 -0.000 0.000 0.284 144 T C 0.560 175.246 174.700 -0.022 0.000 1.041 144 T CA -0.695 61.394 62.100 -0.018 0.000 1.007 144 T CB 1.642 70.502 68.868 -0.013 0.000 1.220 144 T HN 0.474 nan 8.240 nan 0.000 0.552 145 E N 0.179 120.369 120.200 -0.018 0.000 2.204 145 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 145 E C 1.265 177.854 176.600 -0.019 0.000 0.990 145 E CA 1.057 57.446 56.400 -0.017 0.000 0.821 145 E CB -0.253 29.441 29.700 -0.011 0.000 0.750 145 E HN 0.701 nan 8.360 nan 0.000 0.477 146 D N 0.705 121.094 120.400 -0.018 0.000 2.350 146 D HA -0.106 4.534 4.640 -0.000 0.000 0.216 146 D C 0.849 177.135 176.300 -0.024 0.000 0.968 146 D CA 0.625 54.615 54.000 -0.018 0.000 0.894 146 D CB 0.097 40.888 40.800 -0.015 0.000 0.909 146 D HN 0.070 nan 8.370 nan 0.000 0.520 147 D N -0.572 119.810 120.400 -0.030 0.000 2.367 147 D HA 0.011 4.651 4.640 -0.000 0.000 0.207 147 D C 0.466 176.733 176.300 -0.055 0.000 1.034 147 D CA -0.057 53.919 54.000 -0.040 0.000 0.861 147 D CB 0.938 41.713 40.800 -0.041 0.000 0.943 147 D HN 0.216 nan 8.370 nan 0.000 0.515 148 I N 1.695 122.236 120.570 -0.049 0.000 2.428 148 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 148 I C 0.587 176.677 176.117 -0.045 0.000 1.019 148 I CA -1.085 60.181 61.300 -0.058 0.000 1.351 148 I CB 0.747 38.724 38.000 -0.039 0.000 1.412 148 I HN -0.155 nan 8.210 nan 0.000 0.513 149 L N 9.216 130.406 121.223 -0.055 0.000 2.584 149 L HA 0.116 4.455 4.340 -0.000 0.000 0.272 149 L C -2.018 174.852 176.870 0.000 0.000 1.195 149 L CA -0.756 54.070 54.840 -0.023 0.000 0.920 149 L CB -0.567 41.487 42.059 -0.008 0.000 1.173 149 L HN 0.367 nan 8.230 nan 0.000 0.489 150 P HA 0.165 nan 4.420 nan 0.000 0.266 150 P C 0.551 177.846 177.300 -0.008 0.000 1.195 150 P CA 0.727 63.823 63.100 -0.006 0.000 0.768 150 P CB 0.527 32.222 31.700 -0.008 0.000 0.838 151 G N 1.429 110.220 108.800 -0.014 0.000 2.179 151 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.257 151 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.257 151 G C -0.306 174.563 174.900 -0.051 0.000 1.010 151 G CA -0.132 44.952 45.100 -0.028 0.000 0.736 151 G HN 0.452 nan 8.290 nan 0.000 0.513 152 L N 0.582 121.788 121.223 -0.028 0.000 2.388 152 L HA 0.619 4.959 4.340 -0.000 0.000 0.264 152 L C -1.901 174.984 176.870 0.026 0.000 0.998 152 L CA -2.375 52.437 54.840 -0.047 0.000 0.817 152 L CB 2.558 44.659 42.059 0.069 0.000 1.338 152 L HN -0.037 nan 8.230 nan 0.000 0.414 153 P HA 0.343 nan 4.420 nan 0.000 0.281 153 P C -0.919 176.516 177.300 0.224 0.000 1.249 153 P CA -0.338 62.820 63.100 0.096 0.000 0.810 153 P CB 1.352 33.085 31.700 0.054 0.000 1.008 154 I N 1.736 122.396 120.570 0.150 0.000 2.331 154 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 154 I C 0.520 176.742 176.117 0.175 0.000 0.998 154 I CA 0.017 61.400 61.300 0.138 0.000 1.267 154 I CB 0.797 38.852 38.000 0.091 0.000 1.386 154 I HN 0.406 nan 8.210 nan 0.000 0.476 155 Q N 5.205 125.125 119.800 0.201 0.000 2.438 155 Q HA 0.345 4.685 4.340 -0.000 0.000 0.272 155 Q C -1.912 174.214 176.000 0.210 0.000 0.994 155 Q CA -0.693 55.263 55.803 0.256 0.000 0.887 155 Q CB 2.442 31.446 28.738 0.443 0.000 1.432 155 Q HN 0.401 nan 8.270 nan 0.000 0.392 156 V N 2.355 122.368 119.914 0.165 0.000 2.521 156 V HA 0.617 4.737 4.120 -0.000 0.000 0.286 156 V C 0.091 176.288 176.094 0.172 0.000 1.034 156 V CA 0.644 63.002 62.300 0.097 0.000 1.045 156 V CB 0.507 32.351 31.823 0.035 0.000 0.974 156 V HN 0.756 nan 8.190 nan 0.000 0.480 157 A N 4.147 127.030 122.820 0.106 0.000 2.454 157 A HA 0.913 5.233 4.320 -0.000 0.000 0.302 157 A C -0.378 177.140 177.584 -0.110 0.000 1.079 157 A CA -0.562 51.515 52.037 0.066 0.000 0.731 157 A CB 2.424 21.608 19.000 0.306 0.000 1.299 157 A HN 0.714 nan 8.150 nan 0.000 0.413 158 T N -0.539 113.872 114.554 -0.239 0.000 2.932 158 T HA 0.565 4.915 4.350 -0.000 0.000 0.318 158 T C -0.012 174.556 174.700 -0.221 0.000 1.265 158 T CA 0.430 62.411 62.100 -0.198 0.000 1.036 158 T CB 1.352 70.132 68.868 -0.147 0.000 1.209 158 T HN 1.376 nan 8.240 nan 0.000 0.484 159 T N -0.084 114.380 114.554 -0.150 0.000 3.231 159 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 159 T C 1.230 175.893 174.700 -0.061 0.000 1.001 159 T CA 0.560 62.592 62.100 -0.114 0.000 0.920 159 T CB 0.343 69.152 68.868 -0.099 0.000 1.140 159 T HN 1.236 nan 8.240 nan 0.000 0.525 160 G N 0.558 109.329 108.800 -0.049 0.000 3.382 160 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.214 160 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.214 160 G C -0.255 174.672 174.900 0.045 0.000 1.025 160 G CA -0.476 44.619 45.100 -0.008 0.000 0.869 160 G HN 0.731 nan 8.290 nan 0.000 0.458 161 H N 1.319 120.326 119.070 -0.107 0.000 3.172 161 H HA 0.535 5.091 4.556 0.000 0.000 0.322 161 H C 0.038 175.296 175.328 -0.117 0.000 1.003 161 H CA 0.141 56.127 56.048 -0.104 0.000 1.466 161 H CB 1.319 31.016 29.762 -0.108 0.000 1.673 161 H HN 0.393 nan 8.280 nan 0.000 0.512 162 S N 5.072 120.662 115.700 -0.185 0.000 2.585 162 S HA 0.377 4.847 4.470 -0.000 0.000 0.273 162 S C -0.367 174.045 174.600 -0.313 0.000 1.339 162 S CA -0.577 57.498 58.200 -0.209 0.000 1.028 162 S CB 1.581 64.707 63.200 -0.124 0.000 0.906 162 S HN 0.545 nan 8.310 nan 0.000 0.528 163 K N 1.359 121.617 120.400 -0.237 0.000 2.508 163 K HA 0.520 4.840 4.320 -0.000 0.000 0.260 163 K C -0.691 175.821 176.600 -0.147 0.000 0.949 163 K CA -0.748 55.397 56.287 -0.236 0.000 0.834 163 K CB 1.857 34.214 32.500 -0.238 0.000 1.365 163 K HN 0.515 nan 8.250 nan 0.000 0.437 167 P HA 0.352 nan 4.420 nan 0.000 0.282 167 P C -0.842 176.185 177.300 -0.454 0.000 1.274 167 P CA 0.025 62.629 63.100 -0.828 0.000 0.770 167 P CB 1.048 32.553 31.700 -0.326 0.000 0.867 168 L N 3.368 124.292 121.223 -0.498 0.000 2.334 168 L HA 0.451 4.791 4.340 -0.000 0.000 0.272 168 L C 1.059 177.819 176.870 -0.183 0.000 1.020 168 L CA -1.225 53.458 54.840 -0.262 0.000 0.812 168 L CB 1.477 43.399 42.059 -0.228 0.000 1.264 168 L HN 0.219 nan 8.230 nan 0.000 0.439 169 K N 2.299 122.634 120.400 -0.108 0.000 2.414 169 K HA 0.060 4.380 4.320 -0.000 0.000 0.272 169 K C -1.530 175.035 176.600 -0.059 0.000 0.993 169 K CA -1.207 55.040 56.287 -0.066 0.000 0.964 169 K CB 0.583 33.056 32.500 -0.045 0.000 0.925 169 K HN 0.341 nan 8.250 nan 0.000 0.487 170 P HA -0.178 nan 4.420 nan 0.000 0.222 170 P C 0.346 177.632 177.300 -0.023 0.000 1.147 170 P CA 1.262 64.347 63.100 -0.024 0.000 0.790 170 P CB 0.218 31.915 31.700 -0.006 0.000 0.780 171 E N -0.275 119.911 120.200 -0.023 0.000 2.435 171 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 171 E C 0.641 177.227 176.600 -0.023 0.000 1.029 171 E CA 0.109 56.498 56.400 -0.020 0.000 0.865 171 E CB -0.820 28.870 29.700 -0.016 0.000 0.833 171 E HN 0.090 nan 8.360 nan 0.000 0.510 172 V N 3.410 123.305 119.914 -0.031 0.000 2.521 172 V HA -0.036 4.084 4.120 -0.000 0.000 0.286 172 V C 0.386 176.465 176.094 -0.024 0.000 1.034 172 V CA -0.168 62.113 62.300 -0.031 0.000 1.045 172 V CB 0.833 32.628 31.823 -0.046 0.000 0.974 172 V HN 0.047 nan 8.190 nan 0.000 0.480 173 D N 4.390 124.781 120.400 -0.015 0.000 2.416 173 D HA 0.075 4.715 4.640 -0.000 0.000 0.240 173 D C 0.938 177.239 176.300 0.001 0.000 1.250 173 D CA 0.109 54.105 54.000 -0.007 0.000 0.967 173 D CB 0.523 41.322 40.800 -0.003 0.000 1.059 173 D HN 0.577 nan 8.370 nan 0.000 0.512 174 I N 2.482 123.049 120.570 -0.004 0.000 2.286 174 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 174 I C 0.998 177.137 176.117 0.038 0.000 1.115 174 I CA 1.003 62.308 61.300 0.008 0.000 1.392 174 I CB 0.360 38.351 38.000 -0.016 0.000 1.065 174 I HN 0.166 nan 8.210 nan 0.000 0.418 175 D N 1.120 121.537 120.400 0.027 0.000 2.263 175 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 175 D C 2.088 178.418 176.300 0.050 0.000 0.971 175 D CA 1.206 55.228 54.000 0.038 0.000 0.867 175 D CB -0.074 40.739 40.800 0.022 0.000 0.929 175 D HN 0.477 nan 8.370 nan 0.000 0.492 176 A N 0.174 123.018 122.820 0.039 0.000 2.119 176 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 176 A C 1.098 178.713 177.584 0.051 0.000 1.152 176 A CA 0.002 52.061 52.037 0.036 0.000 0.708 176 A CB -0.365 18.646 19.000 0.018 0.000 0.805 176 A HN 0.171 nan 8.150 nan 0.000 0.460 177 L N 0.552 121.818 121.223 0.071 0.000 2.525 177 L HA 0.150 4.490 4.340 -0.000 0.000 0.278 177 L C 0.565 177.481 176.870 0.076 0.000 1.218 177 L CA 0.113 54.995 54.840 0.070 0.000 0.878 177 L CB 0.717 42.831 42.059 0.090 0.000 1.127 177 L HN 0.176 nan 8.230 nan 0.000 0.492 178 S N 4.037 119.755 115.700 0.031 0.000 2.383 178 S HA 0.444 4.914 4.470 -0.000 0.000 0.196 178 S C -2.401 172.179 174.600 -0.034 0.000 1.364 178 S CA -1.190 57.017 58.200 0.011 0.000 1.212 178 S CB 0.680 63.906 63.200 0.043 0.000 1.171 178 S HN 0.309 nan 8.310 nan 0.000 0.456 179 P HA 0.217 nan 4.420 nan 0.000 0.274 179 P C -0.690 176.462 177.300 -0.246 0.000 1.237 179 P CA -0.364 62.483 63.100 -0.423 0.000 0.793 179 P CB 0.423 31.666 31.700 -0.761 0.000 0.977 180 D N 1.816 122.043 120.400 -0.289 0.000 2.367 180 D HA 0.013 4.653 4.640 -0.000 0.000 0.255 180 D C 1.126 177.312 176.300 -0.190 0.000 1.300 180 D CA 0.216 54.123 54.000 -0.155 0.000 0.959 180 D CB 0.177 40.891 40.800 -0.143 0.000 1.064 180 D HN 0.253 nan 8.370 nan 0.000 0.509 181 L N 3.331 124.479 121.223 -0.126 0.000 2.141 181 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 181 L C 2.016 178.847 176.870 -0.066 0.000 1.094 181 L CA 0.531 55.311 54.840 -0.099 0.000 0.763 181 L CB -0.307 41.733 42.059 -0.031 0.000 0.908 181 L HN 0.325 nan 8.230 nan 0.000 0.437 182 N N 0.571 119.242 118.700 -0.049 0.000 2.142 182 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 182 N C 1.959 177.443 175.510 -0.044 0.000 1.023 182 N CA 1.493 54.526 53.050 -0.028 0.000 0.852 182 N CB -0.212 38.266 38.487 -0.015 0.000 0.998 182 N HN 0.294 nan 8.380 nan 0.000 0.424 183 A N 1.663 124.434 122.820 -0.082 0.000 1.902 183 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 183 A C 2.398 179.900 177.584 -0.137 0.000 1.181 183 A CA 0.887 52.863 52.037 -0.102 0.000 0.623 183 A CB -0.747 18.171 19.000 -0.136 0.000 0.818 183 A HN 0.186 nan 8.150 nan 0.000 0.443 184 L N -0.826 120.262 121.223 -0.225 0.000 2.046 184 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 184 L C 2.795 179.657 176.870 -0.013 0.000 1.077 184 L CA 1.839 56.473 54.840 -0.344 0.000 0.747 184 L CB -0.988 40.775 42.059 -0.495 0.000 0.896 184 L HN 0.354 nan 8.230 nan 0.000 0.432 185 T N -0.109 114.460 114.554 0.025 0.000 2.746 185 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 185 T C 1.953 176.705 174.700 0.085 0.000 1.039 185 T CA 1.383 63.537 62.100 0.090 0.000 1.142 185 T CB -0.167 68.735 68.868 0.057 0.000 0.866 185 T HN 0.460 nan 8.240 nan 0.000 0.444 186 A N 0.767 123.614 122.820 0.045 0.000 1.930 186 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 186 A C 2.244 179.869 177.584 0.069 0.000 1.175 186 A CA 0.994 53.057 52.037 0.043 0.000 0.627 186 A CB -0.647 18.363 19.000 0.016 0.000 0.815 186 A HN 0.525 nan 8.150 nan 0.000 0.443 187 I N -0.646 119.977 120.570 0.088 0.000 2.252 187 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 187 I C 2.708 178.956 176.117 0.219 0.000 1.102 187 I CA 1.223 62.613 61.300 0.150 0.000 1.385 187 I CB -0.284 37.809 38.000 0.155 0.000 1.064 187 I HN 0.215 nan 8.210 nan 0.000 0.414 188 S N 0.652 116.526 115.700 0.290 0.000 2.365 188 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 188 S C 1.991 176.645 174.600 0.091 0.000 1.039 188 S CA 1.498 59.806 58.200 0.180 0.000 1.033 188 S CB -0.201 63.113 63.200 0.189 0.000 0.887 188 S HN 0.351 nan 8.310 nan 0.000 0.447 189 K N 0.794 121.246 120.400 0.087 0.000 2.063 189 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 189 K C 2.212 178.843 176.600 0.051 0.000 1.048 189 K CA 1.255 57.577 56.287 0.059 0.000 0.928 189 K CB -0.181 32.351 32.500 0.053 0.000 0.713 189 K HN 0.260 nan 8.250 nan 0.000 0.442 190 K N 0.747 121.183 120.400 0.059 0.000 2.097 190 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 190 K C 2.098 178.727 176.600 0.048 0.000 1.050 190 K CA 1.396 57.713 56.287 0.051 0.000 0.938 190 K CB -0.043 32.490 32.500 0.054 0.000 0.718 190 K HN 0.329 nan 8.250 nan 0.000 0.442 191 I N -4.065 116.538 120.570 0.055 0.000 3.783 191 I HA 0.288 4.458 4.170 -0.000 0.000 0.310 191 I C 0.754 176.882 176.117 0.018 0.000 1.274 191 I CA 0.345 61.669 61.300 0.041 0.000 1.294 191 I CB 0.414 38.444 38.000 0.051 0.000 1.051 191 I HN 0.164 nan 8.210 nan 0.000 0.435 192 G N 1.718 110.528 108.800 0.016 0.000 2.198 192 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 192 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 192 G C -0.102 174.783 174.900 -0.025 0.000 1.042 192 G CA 0.148 45.250 45.100 0.004 0.000 0.791 192 G HN 0.638 nan 8.290 nan 0.000 0.502 193 C N -0.003 119.260 119.300 -0.063 0.000 2.608 193 C HA 0.718 5.178 4.460 -0.000 0.000 0.325 193 C C 0.930 175.797 174.990 -0.206 0.000 1.147 193 C CA -0.652 58.277 59.018 -0.147 0.000 1.359 193 C CB 1.140 28.756 27.740 -0.206 0.000 1.912 193 C HN 0.341 nan 8.230 nan 0.000 0.466 194 N N 2.184 120.776 118.700 -0.179 0.000 2.299 194 N HA 0.200 4.940 4.740 -0.000 0.000 0.187 194 N C 0.383 175.809 175.510 -0.141 0.000 1.099 194 N CA 0.495 53.484 53.050 -0.102 0.000 0.867 194 N CB 0.962 39.447 38.487 -0.002 0.000 0.974 194 N HN 0.904 nan 8.380 nan 0.000 0.477 195 G N -0.134 108.474 108.800 -0.320 0.000 2.566 195 G HA2 0.598 4.558 3.960 -0.000 0.000 0.311 195 G HA3 0.598 4.558 3.960 -0.000 0.000 0.311 195 G C -1.410 173.251 174.900 -0.398 0.000 1.322 195 G CA -0.405 44.567 45.100 -0.214 0.000 0.969 195 G HN -0.074 nan 8.290 nan 0.000 0.490 196 F N 1.010 121.041 119.950 0.134 0.000 2.458 196 F HA 0.548 5.075 4.527 -0.000 0.000 0.336 196 F C -0.538 175.434 175.800 0.287 0.000 1.114 196 F CA -0.957 57.151 58.000 0.180 0.000 0.987 196 F CB 2.378 41.481 39.000 0.171 0.000 1.130 196 F HN 0.349 nan 8.300 nan 0.000 0.458 197 F N 6.414 126.481 119.950 0.195 0.000 2.564 197 F HA 0.480 5.007 4.527 -0.000 0.000 0.361 197 F C -2.612 173.320 175.800 0.221 0.000 1.161 197 F CA -3.308 54.774 58.000 0.137 0.000 1.198 197 F CB 0.626 39.629 39.000 0.005 0.000 1.424 197 F HN 0.139 nan 8.300 nan 0.000 0.517 198 P HA 0.231 nan 4.420 nan 0.000 0.271 198 P C -1.057 176.038 177.300 -0.341 0.000 1.216 198 P CA 0.371 63.391 63.100 -0.134 0.000 0.771 198 P CB 0.752 32.444 31.700 -0.013 0.000 0.864 199 F N 0.010 119.697 119.950 -0.439 0.000 2.686 199 F HA 0.683 5.209 4.527 -0.000 0.000 0.311 199 F C -1.220 174.465 175.800 -0.191 0.000 1.128 199 F CA -1.166 56.584 58.000 -0.416 0.000 0.946 199 F CB 1.539 40.210 39.000 -0.549 0.000 1.336 199 F HN 0.435 nan 8.300 nan 0.000 0.457 200 Q N 1.433 121.187 119.800 -0.077 0.000 2.501 200 Q HA 0.734 5.074 4.340 -0.000 0.000 0.288 200 Q C -1.969 174.096 176.000 0.108 0.000 1.051 200 Q CA -1.067 54.684 55.803 -0.086 0.000 0.788 200 Q CB 3.141 31.825 28.738 -0.090 0.000 1.469 200 Q HN 0.824 nan 8.270 nan 0.000 0.416 201 I N 1.380 122.006 120.570 0.093 0.000 2.377 201 I HA 0.409 4.579 4.170 -0.000 0.000 0.293 201 I C -0.030 176.133 176.117 0.078 0.000 0.987 201 I CA -0.931 60.448 61.300 0.131 0.000 1.185 201 I CB 1.554 39.645 38.000 0.152 0.000 1.341 201 I HN 0.441 nan 8.210 nan 0.000 0.455 202 R N 6.096 126.644 120.500 0.079 0.000 2.449 202 R HA 0.201 4.541 4.340 -0.000 0.000 0.296 202 R C -2.318 174.010 176.300 0.046 0.000 1.047 202 R CA -1.534 54.595 56.100 0.048 0.000 1.018 202 R CB -0.151 30.176 30.300 0.044 0.000 0.962 202 R HN 0.252 nan 8.270 nan 0.000 0.428 203 P HA -0.095 nan 4.420 nan 0.000 0.260 203 P C 0.592 177.912 177.300 0.032 0.000 1.172 203 P CA 1.048 64.165 63.100 0.029 0.000 0.760 203 P CB 0.493 32.204 31.700 0.017 0.000 0.773 204 G N 1.908 110.729 108.800 0.036 0.000 2.166 204 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 204 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 204 G C -0.037 174.889 174.900 0.044 0.000 0.986 204 G CA 0.135 45.257 45.100 0.035 0.000 0.683 204 G HN 0.570 nan 8.290 nan 0.000 0.527 205 K N -0.873 119.561 120.400 0.056 0.000 2.477 205 K HA 0.372 4.692 4.320 -0.000 0.000 0.255 205 K C -0.894 175.756 176.600 0.083 0.000 0.952 205 K CA -1.100 55.227 56.287 0.065 0.000 0.826 205 K CB 1.046 33.585 32.500 0.065 0.000 1.331 205 K HN -0.029 nan 8.250 nan 0.000 0.437 206 N N 2.692 121.442 118.700 0.084 0.000 3.245 206 N HA 0.112 4.852 4.740 -0.000 0.000 0.296 206 N C -1.260 174.311 175.510 0.103 0.000 1.254 206 N CA 0.235 53.342 53.050 0.095 0.000 1.190 206 N CB 0.165 38.702 38.487 0.083 0.000 1.460 206 N HN 0.445 nan 8.380 nan 0.000 0.538 207 E N -0.759 119.516 120.200 0.125 0.000 2.366 207 E HA 0.424 4.774 4.350 -0.000 0.000 0.278 207 E C -0.753 175.958 176.600 0.184 0.000 0.923 207 E CA -0.769 55.730 56.400 0.164 0.000 0.761 207 E CB 1.970 31.788 29.700 0.198 0.000 1.231 207 E HN 0.286 nan 8.360 nan 0.000 0.443 208 T N -1.276 113.413 114.554 0.225 0.000 2.896 208 T HA 0.525 4.875 4.350 -0.000 0.000 0.297 208 T C -1.077 173.763 174.700 0.234 0.000 1.108 208 T CA -0.996 61.236 62.100 0.219 0.000 1.004 208 T CB 1.935 70.937 68.868 0.223 0.000 1.159 208 T HN 0.215 nan 8.240 nan 0.000 0.499 209 D N 0.145 120.643 120.400 0.163 0.000 2.629 209 D HA 0.589 5.229 4.640 -0.000 0.000 0.250 209 D C -0.376 175.947 176.300 0.038 0.000 1.126 209 D CA -0.396 53.668 54.000 0.108 0.000 0.852 209 D CB 2.180 43.006 40.800 0.043 0.000 1.335 209 D HN 0.948 nan 8.370 nan 0.000 0.518 210 G N 1.247 110.039 108.800 -0.014 0.000 2.694 210 G HA2 0.730 4.690 3.960 -0.000 0.000 0.290 210 G HA3 0.730 4.690 3.960 -0.000 0.000 0.290 210 G C -0.712 174.089 174.900 -0.164 0.000 1.386 210 G CA -0.574 44.361 45.100 -0.275 0.000 0.872 210 G HN 0.316 nan 8.290 nan 0.000 0.475 214 S N 1.173 117.060 115.700 0.313 0.000 2.300 214 S HA 0.299 4.769 4.470 -0.000 0.000 0.172 214 S C -2.380 172.338 174.600 0.197 0.000 1.484 214 S CA -1.021 57.321 58.200 0.238 0.000 1.265 214 S CB 0.846 64.124 63.200 0.129 0.000 1.313 214 S HN 0.344 nan 8.310 nan 0.000 0.387 215 P HA -0.069 nan 4.420 nan 0.000 0.220 215 P C 1.566 178.939 177.300 0.121 0.000 1.148 215 P CA 1.361 64.547 63.100 0.144 0.000 0.803 215 P CB -0.046 31.723 31.700 0.114 0.000 0.782 216 A N 0.575 123.478 122.820 0.139 0.000 2.070 216 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 216 A C 1.968 179.606 177.584 0.090 0.000 1.159 216 A CA 1.349 53.452 52.037 0.110 0.000 0.656 216 A CB -1.292 17.780 19.000 0.120 0.000 0.800 216 A HN 0.417 nan 8.150 nan 0.000 0.453 217 I N -5.730 114.897 120.570 0.095 0.000 3.936 217 I HA 0.562 4.732 4.170 -0.000 0.000 0.330 217 I C 0.961 177.129 176.117 0.085 0.000 1.509 217 I CA 0.282 61.633 61.300 0.085 0.000 1.126 217 I CB 0.040 38.094 38.000 0.089 0.000 1.115 217 I HN 0.252 nan 8.210 nan 0.000 0.424 218 G N 2.286 111.138 108.800 0.087 0.000 2.143 218 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.249 218 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.249 218 G C -0.012 174.941 174.900 0.089 0.000 0.981 218 G CA 0.024 45.173 45.100 0.083 0.000 0.665 218 G HN 0.444 nan 8.290 nan 0.000 0.528 219 I N 1.675 122.304 120.570 0.099 0.000 2.428 219 I HA 0.196 4.366 4.170 -0.000 0.000 0.279 219 I C 1.787 177.975 176.117 0.119 0.000 1.040 219 I CA -0.691 60.668 61.300 0.098 0.000 1.171 219 I CB 1.210 39.264 38.000 0.089 0.000 1.312 219 I HN -0.102 nan 8.210 nan 0.000 0.470 220 V N 4.375 124.362 119.914 0.123 0.000 2.255 220 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 220 V C 0.983 177.202 176.094 0.208 0.000 1.051 220 V CA 1.737 64.139 62.300 0.171 0.000 1.018 220 V CB -0.294 31.618 31.823 0.149 0.000 0.641 220 V HN 0.750 nan 8.190 nan 0.000 0.445 221 E N -0.443 119.821 120.200 0.106 0.000 2.291 221 E HA 0.292 4.642 4.350 -0.000 0.000 0.276 221 E C -1.657 174.927 176.600 -0.026 0.000 0.896 221 E CA -0.534 55.859 56.400 -0.011 0.000 0.774 221 E CB 1.774 31.434 29.700 -0.067 0.000 1.227 221 E HN 0.323 nan 8.360 nan 0.000 0.413 222 D N 4.526 124.893 120.400 -0.055 0.000 2.210 222 D HA 0.246 4.886 4.640 -0.000 0.000 0.249 222 D C -1.759 174.494 176.300 -0.077 0.000 1.078 222 D CA -2.133 51.834 54.000 -0.055 0.000 0.875 222 D CB 1.730 42.498 40.800 -0.053 0.000 1.175 222 D HN 0.160 nan 8.370 nan 0.000 0.440 223 P HA -0.033 nan 4.420 nan 0.000 0.215 223 P C -0.586 176.679 177.300 -0.057 0.000 1.157 223 P CA 0.600 63.669 63.100 -0.052 0.000 0.863 223 P CB 0.312 31.993 31.700 -0.031 0.000 0.787 224 V N -1.523 118.335 119.914 -0.094 0.000 2.610 224 V HA 0.293 4.413 4.120 -0.000 0.000 0.298 224 V C -0.774 175.226 176.094 -0.156 0.000 1.067 224 V CA -0.495 61.735 62.300 -0.117 0.000 0.894 224 V CB 1.742 33.532 31.823 -0.056 0.000 1.015 224 V HN -0.174 nan 8.190 nan 0.000 0.432 225 T N 3.045 117.470 114.554 -0.216 0.000 2.864 225 T HA 0.391 4.741 4.350 -0.000 0.000 0.310 225 T C 1.240 175.770 174.700 -0.284 0.000 1.040 225 T CA 0.187 62.166 62.100 -0.201 0.000 0.977 225 T CB 1.611 70.338 68.868 -0.234 0.000 0.976 225 T HN 0.875 nan 8.240 nan 0.000 0.459 226 G N 2.475 111.173 108.800 -0.170 0.000 2.422 226 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 226 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 226 G C 1.205 175.981 174.900 -0.206 0.000 1.146 226 G CA 0.529 45.522 45.100 -0.179 0.000 0.769 226 G HN 0.657 nan 8.290 nan 0.000 0.547 227 N N 0.232 118.823 118.700 -0.182 0.000 2.521 227 N HA 0.273 5.013 4.740 -0.000 0.000 0.188 227 N C 2.013 177.327 175.510 -0.326 0.000 1.146 227 N CA 0.362 53.292 53.050 -0.201 0.000 0.893 227 N CB 0.148 38.569 38.487 -0.110 0.000 0.975 227 N HN 0.376 nan 8.380 nan 0.000 0.451 228 A N 0.493 123.016 122.820 -0.495 0.000 1.920 228 A HA 0.104 4.424 4.320 -0.000 0.000 0.209 228 A C 1.878 178.954 177.584 -0.846 0.000 1.229 228 A CA 0.429 51.957 52.037 -0.848 0.000 0.671 228 A CB -0.016 18.109 19.000 -1.458 0.000 0.886 228 A HN 0.168 nan 8.150 nan 0.000 0.461 229 N N 0.436 118.735 118.700 -0.668 0.000 2.270 229 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 229 N C 1.837 177.190 175.510 -0.263 0.000 1.016 229 N CA 1.198 53.997 53.050 -0.417 0.000 0.870 229 N CB -0.207 38.086 38.487 -0.323 0.000 0.979 229 N HN 0.467 nan 8.380 nan 0.000 0.431 230 G N 2.386 111.043 108.800 -0.238 0.000 2.453 230 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.215 230 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.215 230 G C -1.591 173.244 174.900 -0.108 0.000 1.201 230 G CA 0.315 45.327 45.100 -0.147 0.000 0.784 230 G HN 0.306 nan 8.290 nan 0.000 0.545 234 A N 0.106 123.039 122.820 0.188 0.000 1.902 234 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 234 A C 2.042 179.908 177.584 0.470 0.000 1.181 234 A CA 1.976 54.179 52.037 0.277 0.000 0.623 234 A CB -0.808 18.330 19.000 0.230 0.000 0.818 234 A HN 0.708 nan 8.150 nan 0.000 0.443 235 W N 0.613 122.133 121.300 0.366 0.000 2.358 235 W HA -0.143 4.517 4.660 0.000 0.000 0.303 235 W C 1.719 178.373 176.519 0.225 0.000 1.208 235 W CA 1.840 59.388 57.345 0.338 0.000 1.274 235 W CB -0.208 29.495 29.460 0.405 0.000 1.138 235 W HN 0.260 nan 8.180 nan 0.000 0.515 236 L N -0.330 121.197 121.223 0.507 0.000 2.083 236 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 236 L C 2.232 179.172 176.870 0.115 0.000 1.083 236 L CA 1.162 56.191 54.840 0.316 0.000 0.752 236 L CB -1.255 41.008 42.059 0.340 0.000 0.899 236 L HN -0.106 nan 8.230 nan 0.000 0.433 237 V N -0.692 119.283 119.914 0.100 0.000 2.270 237 V HA -0.316 3.804 4.120 -0.000 0.000 0.245 237 V C 2.489 178.560 176.094 -0.039 0.000 1.043 237 V CA 2.124 64.443 62.300 0.032 0.000 1.014 237 V CB -0.710 31.107 31.823 -0.010 0.000 0.645 237 V HN 0.501 nan 8.190 nan 0.000 0.447 238 H N -0.173 118.753 119.070 -0.240 0.000 2.387 238 H HA -0.158 4.398 4.556 0.000 0.000 0.299 238 H C 1.975 176.891 175.328 -0.687 0.000 1.099 238 H CA 1.943 57.684 56.048 -0.511 0.000 1.315 238 H CB -0.102 29.120 29.762 -0.900 0.000 1.380 238 H HN 0.514 nan 8.280 nan 0.000 0.513 239 H N 0.168 118.880 119.070 -0.597 0.000 2.517 239 H HA 0.162 4.718 4.556 -0.000 0.000 0.282 239 H C 0.251 175.356 175.328 -0.372 0.000 1.023 239 H CA 0.327 55.979 56.048 -0.660 0.000 1.169 239 H CB 0.050 29.213 29.762 -0.998 0.000 1.454 239 H HN 0.385 nan 8.280 nan 0.000 0.556 240 N N 0.736 119.345 118.700 -0.151 0.000 2.738 240 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 240 N C 1.102 176.600 175.510 -0.020 0.000 1.047 240 N CA 0.609 53.629 53.050 -0.050 0.000 0.707 240 N CB -1.337 37.106 38.487 -0.072 0.000 0.937 240 N HN 0.179 nan 8.380 nan 0.000 0.545 241 V N -0.787 119.134 119.914 0.013 0.000 2.599 241 V HA 0.075 4.195 4.120 -0.000 0.000 0.245 241 V C 1.329 177.476 176.094 0.088 0.000 1.046 241 V CA 1.153 63.486 62.300 0.056 0.000 1.065 241 V CB 0.202 32.104 31.823 0.132 0.000 0.703 241 V HN 0.261 nan 8.190 nan 0.000 0.464 242 L N 1.926 123.219 121.223 0.118 0.000 2.346 242 L HA 0.479 4.819 4.340 -0.000 0.000 0.274 242 L C -2.398 174.534 176.870 0.102 0.000 1.007 242 L CA -1.798 53.111 54.840 0.116 0.000 0.818 242 L CB 1.960 44.108 42.059 0.148 0.000 1.284 242 L HN 0.086 nan 8.230 nan 0.000 0.424 243 P HA 0.195 nan 4.420 nan 0.000 0.275 243 P C -1.564 175.743 177.300 0.010 0.000 1.228 243 P CA -0.149 62.917 63.100 -0.057 0.000 0.786 243 P CB 0.536 32.209 31.700 -0.045 0.000 0.927 244 H N -1.824 117.258 119.070 0.019 0.000 2.600 244 H HA 0.592 5.148 4.556 0.000 0.000 0.357 244 H C -1.079 174.259 175.328 0.016 0.000 1.106 244 H CA -1.059 55.001 56.048 0.021 0.000 1.193 244 H CB 0.635 30.410 29.762 0.022 0.000 1.594 244 H HN 0.100 nan 8.280 nan 0.000 0.526 245 D N 2.234 122.702 120.400 0.112 0.000 2.249 245 D HA 0.462 5.102 4.640 -0.000 0.000 0.246 245 D C 0.971 177.332 176.300 0.101 0.000 1.114 245 D CA 1.045 55.090 54.000 0.073 0.000 0.854 245 D CB 1.318 42.145 40.800 0.047 0.000 1.132 245 D HN 1.075 nan 8.370 nan 0.000 0.461 246 G N 2.613 111.469 108.800 0.093 0.000 2.795 246 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.664 246 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.664 246 G C 0.005 174.968 174.900 0.106 0.000 1.381 246 G CA -0.884 44.264 45.100 0.080 0.000 0.853 246 G HN 0.480 nan 8.290 nan 0.000 0.545 247 N N -0.217 118.518 118.700 0.058 0.000 2.509 247 N HA 0.305 5.045 4.740 -0.000 0.000 0.239 247 N C -0.061 175.436 175.510 -0.021 0.000 1.215 247 N CA 0.739 53.805 53.050 0.027 0.000 0.882 247 N CB 0.477 38.975 38.487 0.017 0.000 1.189 247 N HN 0.674 nan 8.380 nan 0.000 0.490 248 V N 0.674 120.577 119.914 -0.018 0.000 2.932 248 V HA 0.354 4.474 4.120 -0.000 0.000 0.307 248 V C -0.844 175.231 176.094 -0.031 0.000 1.147 248 V CA -1.052 61.227 62.300 -0.035 0.000 0.951 248 V CB 2.733 34.555 31.823 -0.002 0.000 1.031 248 V HN -0.026 nan 8.190 nan 0.000 0.426 249 L N 4.425 125.618 121.223 -0.050 0.000 2.333 249 L HA 0.710 5.050 4.340 -0.000 0.000 0.280 249 L C -0.271 176.609 176.870 0.017 0.000 1.004 249 L CA -0.078 54.763 54.840 0.003 0.000 0.820 249 L CB 1.474 43.526 42.059 -0.012 0.000 1.247 249 L HN 0.639 nan 8.230 nan 0.000 0.416 250 R N 4.499 125.021 120.500 0.036 0.000 2.437 250 R HA 0.756 5.096 4.340 -0.000 0.000 0.310 250 R C -1.490 174.834 176.300 0.040 0.000 0.955 250 R CA -0.823 55.294 56.100 0.030 0.000 0.851 250 R CB 2.051 32.368 30.300 0.029 0.000 1.161 250 R HN 0.449 nan 8.270 nan 0.000 0.446 251 V N 2.722 122.653 119.914 0.028 0.000 2.656 251 V HA 0.326 4.446 4.120 -0.000 0.000 0.307 251 V C -0.279 175.815 176.094 -0.000 0.000 1.051 251 V CA -0.999 61.321 62.300 0.034 0.000 0.893 251 V CB 2.332 34.182 31.823 0.044 0.000 0.999 251 V HN 0.610 nan 8.190 nan 0.000 0.426 252 K N 2.574 122.975 120.400 0.001 0.000 2.268 252 K HA 0.544 4.864 4.320 -0.000 0.000 0.276 252 K C 0.342 176.866 176.600 -0.128 0.000 1.080 252 K CA -0.178 56.060 56.287 -0.081 0.000 0.910 252 K CB 0.975 33.448 32.500 -0.045 0.000 1.163 252 K HN 0.976 nan 8.250 nan 0.000 0.465 253 G N 3.214 111.907 108.800 -0.178 0.000 2.372 253 G HA2 0.181 4.141 3.960 -0.000 0.000 0.283 253 G HA3 0.181 4.141 3.960 -0.000 0.000 0.283 253 G C -0.716 174.015 174.900 -0.281 0.000 1.177 253 G CA -0.360 44.662 45.100 -0.131 0.000 0.842 253 G HN 0.637 nan 8.290 nan 0.000 0.503 254 H N 0.767 119.845 119.070 0.013 0.000 2.524 254 H HA 0.526 5.082 4.556 -0.000 0.000 0.353 254 H C -0.608 174.729 175.328 0.015 0.000 1.136 254 H CA -0.354 55.698 56.048 0.007 0.000 1.193 254 H CB 2.498 32.271 29.762 0.018 0.000 1.558 254 H HN 0.548 nan 8.280 nan 0.000 0.515 255 Q N 0.001 119.866 119.800 0.108 0.000 2.472 255 Q HA 0.407 4.747 4.340 -0.000 0.000 0.281 255 Q C -0.142 175.883 176.000 0.042 0.000 0.997 255 Q CA -0.010 55.832 55.803 0.065 0.000 0.828 255 Q CB 2.158 30.924 28.738 0.046 0.000 1.443 255 Q HN 0.977 nan 8.270 nan 0.000 0.390 256 G N 2.014 110.826 108.800 0.019 0.000 2.176 256 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.232 256 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.232 256 G C 0.581 175.495 174.900 0.025 0.000 0.986 256 G CA 0.495 45.603 45.100 0.013 0.000 0.643 256 G HN 0.631 nan 8.290 nan 0.000 0.522 257 R N 0.644 121.161 120.500 0.028 0.000 2.081 257 R HA 0.156 4.495 4.340 -0.000 0.000 0.235 257 R C 2.898 179.212 176.300 0.024 0.000 1.131 257 R CA 2.290 58.407 56.100 0.029 0.000 0.960 257 R CB -0.374 29.938 30.300 0.020 0.000 0.856 257 R HN 0.718 nan 8.270 nan 0.000 0.436 258 A N 0.312 123.143 122.820 0.019 0.000 2.066 258 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 258 A C 1.855 179.457 177.584 0.030 0.000 1.157 258 A CA 0.732 52.785 52.037 0.026 0.000 0.670 258 A CB -0.124 18.896 19.000 0.034 0.000 0.804 258 A HN 0.338 nan 8.150 nan 0.000 0.453 259 L N -1.052 120.186 121.223 0.025 0.000 2.592 259 L HA 0.200 4.540 4.340 -0.000 0.000 0.227 259 L C 1.529 178.423 176.870 0.039 0.000 1.127 259 L CA 0.440 55.298 54.840 0.031 0.000 0.884 259 L CB -0.131 41.941 42.059 0.022 0.000 1.065 259 L HN 0.524 nan 8.230 nan 0.000 0.457 260 G N 1.404 110.228 108.800 0.040 0.000 2.221 260 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.265 260 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.265 260 G C 0.450 175.389 174.900 0.065 0.000 1.041 260 G CA 0.025 45.154 45.100 0.048 0.000 0.807 260 G HN 0.481 nan 8.290 nan 0.000 0.502 261 R N 0.152 120.688 120.500 0.060 0.000 2.718 261 R HA 0.180 4.520 4.340 -0.000 0.000 0.307 261 R C -0.737 175.601 176.300 0.064 0.000 1.244 261 R CA -0.642 55.500 56.100 0.070 0.000 1.348 261 R CB 0.426 30.764 30.300 0.063 0.000 1.304 261 R HN 0.386 nan 8.270 nan 0.000 0.663 262 D N 0.603 121.044 120.400 0.068 0.000 2.533 262 D HA 0.196 4.836 4.640 -0.000 0.000 0.236 262 D C 0.711 177.062 176.300 0.085 0.000 1.137 262 D CA 1.331 55.376 54.000 0.076 0.000 0.867 262 D CB 0.947 41.795 40.800 0.080 0.000 1.170 262 D HN 0.392 nan 8.370 nan 0.000 0.474 266 E N 5.512 125.675 120.200 -0.062 0.000 2.194 266 E HA 0.504 4.854 4.350 -0.000 0.000 0.284 266 E C -1.400 175.175 176.600 -0.042 0.000 1.035 266 E CA -0.262 56.112 56.400 -0.043 0.000 0.836 266 E CB 1.360 31.060 29.700 -0.001 0.000 1.070 266 E HN 0.314 nan 8.360 nan 0.000 0.401 267 V N 4.900 124.785 119.914 -0.048 0.000 2.370 267 V HA 0.385 4.505 4.120 -0.000 0.000 0.283 267 V C -0.221 175.863 176.094 -0.018 0.000 1.023 267 V CA -0.683 61.592 62.300 -0.042 0.000 0.857 267 V CB 1.760 33.551 31.823 -0.054 0.000 0.985 267 V HN 0.768 nan 8.190 nan 0.000 0.443 268 T N 4.627 119.172 114.554 -0.016 0.000 2.786 268 T HA 0.558 4.908 4.350 -0.000 0.000 0.283 268 T C -0.407 174.285 174.700 -0.014 0.000 0.992 268 T CA -0.365 61.728 62.100 -0.010 0.000 0.954 268 T CB 1.465 70.327 68.868 -0.010 0.000 0.934 268 T HN 0.349 nan 8.240 nan 0.000 0.440 269 V N 4.208 124.113 119.914 -0.014 0.000 2.378 269 V HA 0.461 4.581 4.120 -0.000 0.000 0.288 269 V C 0.770 176.841 176.094 -0.037 0.000 1.016 269 V CA -1.053 61.235 62.300 -0.020 0.000 0.840 269 V CB 1.372 33.188 31.823 -0.012 0.000 0.994 269 V HN 1.056 nan 8.190 nan 0.000 0.431 270 T N 3.538 118.074 114.554 -0.030 0.000 2.910 270 T HA 0.738 5.088 4.350 -0.000 0.000 0.293 270 T C -0.434 174.238 174.700 -0.047 0.000 1.015 270 T CA -0.331 61.748 62.100 -0.034 0.000 1.094 270 T CB 0.972 69.830 68.868 -0.018 0.000 0.968 270 T HN 0.391 nan 8.240 nan 0.000 0.521 271 I N 2.058 122.591 120.570 -0.061 0.000 2.465 271 I HA 0.514 4.684 4.170 -0.000 0.000 0.291 271 I C 0.135 176.236 176.117 -0.027 0.000 1.014 271 I CA -0.942 60.313 61.300 -0.075 0.000 1.093 271 I CB 2.096 39.984 38.000 -0.185 0.000 1.267 271 I HN 0.616 nan 8.210 nan 0.000 0.431 272 R N 5.670 126.165 120.500 -0.009 0.000 2.502 272 R HA 0.244 4.584 4.340 -0.000 0.000 0.300 272 R C -0.712 175.598 176.300 0.016 0.000 0.984 272 R CA -0.300 55.805 56.100 0.007 0.000 0.882 272 R CB 1.038 31.343 30.300 0.008 0.000 1.180 272 R HN 0.732 nan 8.270 nan 0.000 0.444 273 D N 3.654 124.068 120.400 0.024 0.000 2.746 273 D HA -0.245 4.395 4.640 -0.000 0.000 0.236 273 D C -0.636 175.684 176.300 0.033 0.000 1.129 273 D CA 0.999 55.015 54.000 0.027 0.000 0.691 273 D CB -0.445 40.367 40.800 0.022 0.000 1.077 273 D HN 0.943 nan 8.370 nan 0.000 0.432 274 N N -0.636 118.093 118.700 0.048 0.000 2.708 274 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 274 N C -0.459 175.072 175.510 0.035 0.000 1.123 274 N CA 1.174 54.264 53.050 0.066 0.000 0.739 274 N CB -0.204 38.324 38.487 0.069 0.000 1.113 274 N HN 0.494 nan 8.380 nan 0.000 0.561 275 Q N -0.105 119.712 119.800 0.029 0.000 2.377 275 Q HA 0.480 4.820 4.340 -0.000 0.000 0.271 275 Q C -2.369 173.649 176.000 0.031 0.000 1.077 275 Q CA -1.565 54.270 55.803 0.053 0.000 0.820 275 Q CB 1.827 30.607 28.738 0.070 0.000 1.347 275 Q HN 0.057 nan 8.270 nan 0.000 0.444 276 P HA 0.078 nan 4.420 nan 0.000 0.271 276 P C -0.030 177.286 177.300 0.026 0.000 1.220 276 P CA 0.295 63.421 63.100 0.042 0.000 0.768 276 P CB 1.471 33.236 31.700 0.109 0.000 0.848 277 E N 2.840 123.043 120.200 0.004 0.000 2.134 277 E HA 0.068 4.418 4.350 -0.000 0.000 0.194 277 E C 0.245 176.842 176.600 -0.004 0.000 0.937 277 E CA 0.288 56.688 56.400 0.001 0.000 0.874 277 E CB 0.427 30.127 29.700 -0.000 0.000 0.853 277 E HN 0.310 nan 8.360 nan 0.000 0.471 278 K N 0.881 121.277 120.400 -0.006 0.000 2.443 278 K HA 0.386 4.706 4.320 -0.000 0.000 0.252 278 K C -1.675 174.919 176.600 -0.011 0.000 0.933 278 K CA -0.490 55.794 56.287 -0.007 0.000 0.792 278 K CB 2.258 34.756 32.500 -0.002 0.000 1.185 278 K HN -0.087 nan 8.250 nan 0.000 0.425 279 V N 2.881 122.787 119.914 -0.015 0.000 2.448 279 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 279 V C -0.514 175.565 176.094 -0.025 0.000 1.025 279 V CA -0.598 61.689 62.300 -0.021 0.000 0.859 279 V CB 1.856 33.662 31.823 -0.029 0.000 0.988 279 V HN 0.827 nan 8.190 nan 0.000 0.431 280 T N 6.172 120.709 114.554 -0.027 0.000 2.824 280 T HA 0.682 5.032 4.350 -0.000 0.000 0.282 280 T C -0.342 174.342 174.700 -0.027 0.000 0.993 280 T CA -0.229 61.853 62.100 -0.030 0.000 0.967 280 T CB 1.246 70.095 68.868 -0.032 0.000 0.960 280 T HN 0.646 nan 8.240 nan 0.000 0.441 281 I N -0.074 120.486 120.570 -0.018 0.000 2.562 281 I HA 0.894 5.064 4.170 -0.000 0.000 0.301 281 I C -0.405 175.752 176.117 0.067 0.000 1.003 281 I CA -0.542 60.762 61.300 0.006 0.000 1.127 281 I CB 2.053 40.050 38.000 -0.006 0.000 1.304 281 I HN 0.396 nan 8.210 nan 0.000 0.446 282 S N 2.561 118.326 115.700 0.108 0.000 2.549 282 S HA 0.958 5.428 4.470 -0.000 0.000 0.280 282 S C -0.290 174.463 174.600 0.255 0.000 1.109 282 S CA -0.601 57.680 58.200 0.136 0.000 0.905 282 S CB 1.953 65.192 63.200 0.065 0.000 1.081 282 S HN 1.218 nan 8.310 nan 0.000 0.477 283 G N 0.157 109.083 108.800 0.210 0.000 2.550 283 G HA2 0.625 4.585 3.960 -0.000 0.000 0.293 283 G HA3 0.625 4.585 3.960 -0.000 0.000 0.293 283 G C -1.086 173.830 174.900 0.027 0.000 1.402 283 G CA -0.344 44.881 45.100 0.208 0.000 0.784 283 G HN 0.692 nan 8.290 nan 0.000 0.482 284 T N -1.665 112.886 114.554 -0.004 0.000 2.870 284 T HA 0.896 5.246 4.350 -0.000 0.000 0.277 284 T C -0.102 174.428 174.700 -0.283 0.000 1.000 284 T CA 0.557 62.619 62.100 -0.063 0.000 0.982 284 T CB 1.452 70.333 68.868 0.021 0.000 1.249 284 T HN 1.976 nan 8.240 nan 0.000 0.589 285 A N -0.003 122.483 122.820 -0.557 0.000 2.588 285 A HA 0.788 5.108 4.320 -0.000 0.000 0.290 285 A C -1.460 175.660 177.584 -0.774 0.000 1.136 285 A CA -0.562 51.037 52.037 -0.729 0.000 0.681 285 A CB 1.429 19.886 19.000 -0.904 0.000 1.282 285 A HN 1.083 nan 8.150 nan 0.000 0.421 286 V N 0.916 120.545 119.914 -0.475 0.000 2.686 286 V HA 0.585 4.705 4.120 -0.000 0.000 0.306 286 V C -1.272 174.743 176.094 -0.132 0.000 1.065 286 V CA -0.585 61.572 62.300 -0.239 0.000 0.894 286 V CB 1.460 33.202 31.823 -0.134 0.000 1.004 286 V HN 0.738 nan 8.190 nan 0.000 0.424 287 I N 7.311 127.903 120.570 0.036 0.000 2.352 287 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 287 I C 1.012 177.138 176.117 0.016 0.000 1.036 287 I CA -0.069 61.286 61.300 0.092 0.000 1.336 287 I CB 1.466 39.630 38.000 0.273 0.000 1.407 287 I HN 0.620 nan 8.210 nan 0.000 0.497 288 L N 6.860 128.031 121.223 -0.086 0.000 2.127 288 L HA 0.166 4.506 4.340 -0.000 0.000 0.203 288 L C 0.071 176.973 176.870 0.053 0.000 1.080 288 L CA 0.806 55.577 54.840 -0.115 0.000 0.768 288 L CB -0.169 41.727 42.059 -0.273 0.000 0.924 288 L HN 0.593 nan 8.230 nan 0.000 0.444 289 F N -1.865 118.071 119.950 -0.023 0.000 2.807 289 F HA 0.545 5.072 4.527 -0.000 0.000 0.316 289 F C -0.785 174.947 175.800 -0.112 0.000 1.162 289 F CA -1.550 56.396 58.000 -0.090 0.000 0.910 289 F CB 0.889 39.799 39.000 -0.150 0.000 1.314 289 F HN 0.040 nan 8.300 nan 0.000 0.454 290 H N 0.023 119.029 119.070 -0.106 0.000 3.037 290 H HA 0.986 5.542 4.556 -0.000 0.000 0.355 290 H C -1.769 173.401 175.328 -0.263 0.000 1.263 290 H CA -0.886 54.877 56.048 -0.473 0.000 1.129 290 H CB 1.676 30.560 29.762 -1.464 0.000 1.861 290 H HN 1.399 nan 8.280 nan 0.000 0.546 291 A N 1.236 123.921 122.820 -0.226 0.000 2.612 291 A HA 0.432 4.752 4.320 -0.000 0.000 0.293 291 A C -1.189 176.288 177.584 -0.179 0.000 1.075 291 A CA -1.027 50.888 52.037 -0.204 0.000 0.680 291 A CB 1.341 20.212 19.000 -0.214 0.000 1.279 291 A HN 0.801 nan 8.150 nan 0.000 0.411 292 E N 0.623 120.765 120.200 -0.097 0.000 2.360 292 E HA 0.170 4.520 4.350 -0.000 0.000 0.269 292 E C -1.020 175.552 176.600 -0.046 0.000 1.022 292 E CA 0.094 56.475 56.400 -0.032 0.000 0.887 292 E CB 0.564 30.278 29.700 0.024 0.000 0.990 292 E HN 0.539 nan 8.360 nan 0.000 0.426 293 W N 1.108 122.392 121.300 -0.026 0.000 2.295 293 W HA 0.062 4.722 4.660 -0.000 0.000 0.335 293 W C 1.097 177.609 176.519 -0.011 0.000 1.351 293 W CA 0.054 57.392 57.345 -0.012 0.000 1.273 293 W CB 0.374 29.828 29.460 -0.010 0.000 1.214 293 W HN 0.631 nan 8.180 nan 0.000 0.563 294 A N 4.048 126.984 122.820 0.193 0.000 2.208 294 A HA 0.188 4.508 4.320 -0.000 0.000 0.209 294 A C 0.406 178.063 177.584 0.122 0.000 1.161 294 A CA 0.412 52.516 52.037 0.112 0.000 0.782 294 A CB -0.799 18.234 19.000 0.056 0.000 0.816 294 A HN 0.558 nan 8.150 nan 0.000 0.477 295 I N -4.551 116.126 120.570 0.177 0.000 2.910 295 I HA 0.713 4.883 4.170 -0.000 0.000 0.310 295 I C -0.510 175.649 176.117 0.070 0.000 1.043 295 I CA -1.309 60.056 61.300 0.108 0.000 1.053 295 I CB 1.179 39.240 38.000 0.102 0.000 1.242 295 I HN -0.205 nan 8.210 nan 0.000 0.452 296 E N 2.777 122.987 120.200 0.017 0.000 2.257 296 E HA 0.416 4.766 4.350 -0.000 0.000 0.278 296 E C -0.747 175.803 176.600 -0.083 0.000 1.049 296 E CA 0.047 56.434 56.400 -0.023 0.000 0.876 296 E CB 0.574 30.263 29.700 -0.019 0.000 1.035 296 E HN 0.504 nan 8.360 nan 0.000 0.419 297 L N 0.000 121.137 121.223 -0.143 0.000 2.949 297 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 297 L CA 0.000 54.706 54.840 -0.223 0.000 0.813 297 L CB 0.000 41.845 42.059 -0.357 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502