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 2q6e_1_C DATA FIRST_RESID 2 DATA SEQUENCE SINSREVLAE KVKNAVNNQP VTDMHTHLFS PNFGEILLWD IDELLTYHYL DATA SEQUENCE VAEVMRWTDV SIEAFWAMSK REQADLIWEE LFIKRSPVSE ACRGVLTCLQ DATA SEQUENCE GLGLDPATRD LQVYREYFAK KTSEEQVDTV LQLANVSDVV MTNDPFDDNE DATA SEQUENCE RISWLEGKQP DSRFHAALRL DPLLNEYEQT KHRLRDWGYK VNDEWNEGSI DATA SEQUENCE QEVKRFLTDW IERMDPVYMA VSLPPTFSFP EESNRGRIIR DCLLPVAEKH DATA SEQUENCE NIPFAMMIGV KKRVHPALGD AGDFVGKASM DGVEHLLREY PNNKFLVTML DATA SEQUENCE SRENQHELVV LARKFSNLMI FGCWWFMNNP EIINEMTRMR MEMLGTSFIP DATA SEQUENCE QHSDARVLEQ LIYKWHHSKS IIAEVLIDKY DDILQAGWEV TEEEIKRDVA DATA SEQUENCE DLFSRNFWRF VG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.021 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 2 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 3 I N 3.415 123.971 120.570 -0.024 0.000 2.297 3 I HA 0.432 4.599 4.170 -0.004 0.000 0.291 3 I C -0.281 175.836 176.117 0.001 0.000 1.033 3 I CA -0.469 60.822 61.300 -0.014 0.000 1.253 3 I CB 0.590 38.573 38.000 -0.029 0.000 1.396 3 I HN 0.689 nan 8.210 nan 0.000 0.476 4 N N 3.948 122.654 118.700 0.009 0.000 2.545 4 N HA 0.101 4.839 4.740 -0.004 0.000 0.283 4 N C -0.690 174.835 175.510 0.024 0.000 1.596 4 N CA -0.274 52.787 53.050 0.019 0.000 0.862 4 N CB 1.232 39.725 38.487 0.010 0.000 1.422 4 N HN 0.448 nan 8.380 nan 0.000 0.489 5 S N -0.161 115.555 115.700 0.028 0.000 2.543 5 S HA 0.349 4.817 4.470 -0.004 0.000 0.273 5 S C 0.583 175.206 174.600 0.038 0.000 1.152 5 S CA -0.615 57.603 58.200 0.030 0.000 0.910 5 S CB 2.237 65.450 63.200 0.022 0.000 1.105 5 S HN 0.290 nan 8.310 nan 0.000 0.465 6 R N 1.946 122.472 120.500 0.044 0.000 2.083 6 R HA -0.119 4.218 4.340 -0.004 0.000 0.237 6 R C 1.329 177.657 176.300 0.047 0.000 1.137 6 R CA 2.445 58.577 56.100 0.053 0.000 0.951 6 R CB -0.279 30.053 30.300 0.053 0.000 0.851 6 R HN 0.738 nan 8.270 nan 0.000 0.434 7 E N -0.320 119.903 120.200 0.038 0.000 2.070 7 E HA -0.181 4.166 4.350 -0.004 0.000 0.197 7 E C 1.929 178.546 176.600 0.029 0.000 1.004 7 E CA 1.628 58.047 56.400 0.033 0.000 0.805 7 E CB -0.220 29.496 29.700 0.027 0.000 0.744 7 E HN 0.131 nan 8.360 nan 0.000 0.451 8 V N 0.674 120.603 119.914 0.024 0.000 2.295 8 V HA -0.233 3.884 4.120 -0.004 0.000 0.246 8 V C 2.223 178.327 176.094 0.016 0.000 1.049 8 V CA 1.575 63.885 62.300 0.016 0.000 1.024 8 V CB -0.520 31.309 31.823 0.010 0.000 0.648 8 V HN 0.218 nan 8.190 nan 0.000 0.447 9 L N 1.033 122.270 121.223 0.023 0.000 1.989 9 L HA -0.131 4.207 4.340 -0.004 0.000 0.211 9 L C 2.510 179.408 176.870 0.045 0.000 1.071 9 L CA 2.468 57.323 54.840 0.025 0.000 0.749 9 L CB -1.077 41.013 42.059 0.053 0.000 0.890 9 L HN 0.233 nan 8.230 nan 0.000 0.431 10 A N -0.946 121.909 122.820 0.059 0.000 1.948 10 A HA -0.317 4.001 4.320 -0.004 0.000 0.220 10 A C 2.348 179.963 177.584 0.052 0.000 1.177 10 A CA 2.124 54.200 52.037 0.067 0.000 0.636 10 A CB -0.794 18.241 19.000 0.059 0.000 0.815 10 A HN 0.678 nan 8.150 nan 0.000 0.449 11 E N -0.532 119.689 120.200 0.036 0.000 2.046 11 E HA -0.197 4.151 4.350 -0.004 0.000 0.190 11 E C 1.781 178.392 176.600 0.019 0.000 0.982 11 E CA 1.091 57.506 56.400 0.025 0.000 0.800 11 E CB -0.053 29.658 29.700 0.018 0.000 0.756 11 E HN 0.351 nan 8.360 nan 0.000 0.449 12 K N 0.455 120.861 120.400 0.011 0.000 2.057 12 K HA -0.103 4.215 4.320 -0.004 0.000 0.207 12 K C 2.242 178.849 176.600 0.012 0.000 1.049 12 K CA 0.922 57.208 56.287 -0.002 0.000 0.931 12 K CB -0.644 31.839 32.500 -0.028 0.000 0.714 12 K HN 0.127 nan 8.250 nan 0.000 0.440 13 V N 1.876 121.813 119.914 0.038 0.000 2.261 13 V HA -0.240 3.878 4.120 -0.004 0.000 0.246 13 V C 2.307 178.449 176.094 0.080 0.000 1.047 13 V CA 1.742 64.098 62.300 0.093 0.000 1.015 13 V CB -0.440 31.485 31.823 0.171 0.000 0.642 13 V HN 0.326 nan 8.190 nan 0.000 0.446 14 K N 0.336 120.773 120.400 0.062 0.000 2.074 14 K HA -0.230 4.088 4.320 -0.004 0.000 0.209 14 K C 1.955 178.559 176.600 0.006 0.000 1.048 14 K CA 2.105 58.414 56.287 0.037 0.000 0.926 14 K CB -0.431 32.088 32.500 0.032 0.000 0.713 14 K HN 0.594 nan 8.250 nan 0.000 0.444 15 N N 0.490 119.193 118.700 0.005 0.000 2.058 15 N HA -0.168 4.570 4.740 -0.004 0.000 0.191 15 N C 1.977 177.475 175.510 -0.021 0.000 1.037 15 N CA 0.876 53.919 53.050 -0.011 0.000 0.848 15 N CB -0.181 38.302 38.487 -0.006 0.000 1.021 15 N HN 0.188 nan 8.380 nan 0.000 0.422 16 A N 0.995 123.814 122.820 -0.001 0.000 1.917 16 A HA -0.135 4.182 4.320 -0.004 0.000 0.219 16 A C 2.436 180.002 177.584 -0.030 0.000 1.182 16 A CA 1.389 53.428 52.037 0.003 0.000 0.633 16 A CB -0.865 18.161 19.000 0.044 0.000 0.819 16 A HN 0.119 nan 8.150 nan 0.000 0.448 17 V N 0.842 120.739 119.914 -0.029 0.000 2.307 17 V HA -0.233 3.885 4.120 -0.004 0.000 0.245 17 V C 2.277 178.222 176.094 -0.248 0.000 1.045 17 V CA 2.056 64.273 62.300 -0.139 0.000 1.024 17 V CB -0.896 30.906 31.823 -0.036 0.000 0.651 17 V HN 0.565 nan 8.190 nan 0.000 0.449 18 N N 0.776 119.386 118.700 -0.149 0.000 2.188 18 N HA -0.115 4.622 4.740 -0.004 0.000 0.184 18 N C 1.590 177.010 175.510 -0.150 0.000 1.018 18 N CA 1.247 54.205 53.050 -0.153 0.000 0.858 18 N CB -0.396 38.032 38.487 -0.099 0.000 0.989 18 N HN 0.502 nan 8.380 nan 0.000 0.426 19 N N 0.927 119.557 118.700 -0.118 0.000 2.376 19 N HA -0.084 4.654 4.740 -0.004 0.000 0.177 19 N C 0.592 176.030 175.510 -0.120 0.000 1.024 19 N CA 0.246 53.237 53.050 -0.098 0.000 0.893 19 N CB -0.228 38.223 38.487 -0.060 0.000 0.980 19 N HN 0.277 nan 8.380 nan 0.000 0.439 20 Q N 2.617 122.325 119.800 -0.153 0.000 2.247 20 Q HA 0.116 4.454 4.340 -0.004 0.000 0.288 20 Q C -2.574 173.305 176.000 -0.202 0.000 1.079 20 Q CA -1.150 54.563 55.803 -0.150 0.000 0.932 20 Q CB 0.605 29.252 28.738 -0.153 0.000 1.133 20 Q HN 0.037 nan 8.270 nan 0.000 0.377 21 P HA 0.040 nan 4.420 nan 0.000 0.271 21 P C -1.147 176.047 177.300 -0.177 0.000 1.226 21 P CA -0.155 62.855 63.100 -0.150 0.000 0.765 21 P CB 0.863 32.512 31.700 -0.084 0.000 0.835 22 V N 4.252 123.979 119.914 -0.313 0.000 2.509 22 V HA 0.245 4.363 4.120 -0.004 0.000 0.284 22 V C 0.609 176.516 176.094 -0.311 0.000 1.047 22 V CA 0.069 62.113 62.300 -0.427 0.000 0.952 22 V CB 1.373 32.597 31.823 -0.999 0.000 0.988 22 V HN 0.453 nan 8.190 nan 0.000 0.469 23 T N 3.444 117.887 114.554 -0.184 0.000 2.770 23 T HA 0.176 4.524 4.350 -0.004 0.000 0.297 23 T C -0.268 174.308 174.700 -0.207 0.000 0.997 23 T CA -0.200 61.840 62.100 -0.101 0.000 0.949 23 T CB 0.330 69.237 68.868 0.064 0.000 0.941 23 T HN 0.684 nan 8.240 nan 0.000 0.457 24 D N 4.493 124.798 120.400 -0.158 0.000 2.422 24 D HA 0.133 4.771 4.640 -0.004 0.000 0.227 24 D C 1.186 177.376 176.300 -0.184 0.000 1.190 24 D CA -0.583 53.450 54.000 0.054 0.000 0.905 24 D CB 0.846 41.763 40.800 0.196 0.000 1.034 24 D HN 0.441 nan 8.370 nan 0.000 0.507 25 M N 2.141 121.498 119.600 -0.406 0.000 2.722 25 M HA 0.145 4.623 4.480 -0.004 0.000 0.238 25 M C -0.226 175.856 176.300 -0.364 0.000 1.098 25 M CA 0.490 55.300 55.300 -0.817 0.000 1.062 25 M CB -0.363 31.174 32.600 -1.772 0.000 1.573 25 M HN 0.236 nan 8.290 nan 0.000 0.531 26 H N -0.434 118.494 119.070 -0.237 0.000 3.184 26 H HA 0.548 5.101 4.556 -0.004 0.000 0.317 26 H C -1.247 174.042 175.328 -0.065 0.000 1.065 26 H CA -0.215 55.729 56.048 -0.174 0.000 1.462 26 H CB 0.785 30.360 29.762 -0.311 0.000 2.037 26 H HN 0.365 nan 8.280 nan 0.000 0.431 27 T N 1.266 115.376 114.554 -0.741 0.000 2.731 27 T HA 0.310 4.657 4.350 -0.004 0.000 0.300 27 T C -0.672 173.539 174.700 -0.816 0.000 1.283 27 T CA -0.864 60.866 62.100 -0.617 0.000 1.005 27 T CB 1.616 70.332 68.868 -0.254 0.000 1.420 27 T HN 0.674 nan 8.240 nan 0.000 0.503 28 H N 0.550 119.438 119.070 -0.303 0.000 2.481 28 H HA 0.453 5.007 4.556 -0.004 0.000 0.273 28 H C -0.223 174.884 175.328 -0.367 0.000 1.145 28 H CA -0.168 55.704 56.048 -0.294 0.000 0.964 28 H CB 0.052 29.755 29.762 -0.098 0.000 1.722 28 H HN 0.330 nan 8.280 nan 0.000 0.573 29 L N 0.090 121.113 121.223 -0.333 0.000 2.358 29 L HA 0.464 4.802 4.340 -0.004 0.000 0.268 29 L C -0.524 176.033 176.870 -0.523 0.000 1.032 29 L CA -0.734 53.988 54.840 -0.197 0.000 0.805 29 L CB 1.125 43.224 42.059 0.066 0.000 1.253 29 L HN -0.076 nan 8.230 nan 0.000 0.452 30 F N -1.156 118.759 119.950 -0.059 0.000 2.599 30 F HA 0.277 4.802 4.527 -0.004 0.000 0.311 30 F C 0.427 175.749 175.800 -0.797 0.000 1.076 30 F CA -0.705 57.072 58.000 -0.372 0.000 0.937 30 F CB 1.977 40.768 39.000 -0.348 0.000 1.282 30 F HN 0.254 nan 8.300 nan 0.000 0.460 31 S N 4.029 119.160 115.700 -0.949 0.000 2.544 31 S HA 0.065 4.533 4.470 -0.004 0.000 0.290 31 S C -1.168 173.188 174.600 -0.406 0.000 1.276 31 S CA -1.084 56.414 58.200 -1.171 0.000 1.075 31 S CB 0.569 63.499 63.200 -0.451 0.000 0.849 31 S HN 0.439 nan 8.310 nan 0.000 0.494 32 P HA -0.217 nan 4.420 nan 0.000 0.217 32 P C 0.925 178.209 177.300 -0.027 0.000 1.148 32 P CA 1.261 64.286 63.100 -0.124 0.000 0.834 32 P CB -0.274 31.353 31.700 -0.122 0.000 0.783 33 N N -0.725 117.966 118.700 -0.016 0.000 2.609 33 N HA -0.122 4.615 4.740 -0.004 0.000 0.190 33 N C 1.110 176.578 175.510 -0.070 0.000 1.157 33 N CA 0.512 53.538 53.050 -0.039 0.000 0.918 33 N CB -1.046 37.395 38.487 -0.077 0.000 0.978 33 N HN 0.139 nan 8.380 nan 0.000 0.448 34 F N 0.676 120.515 119.950 -0.185 0.000 2.743 34 F HA 0.269 4.794 4.527 -0.004 0.000 0.297 34 F C 2.038 177.739 175.800 -0.166 0.000 1.131 34 F CA 0.570 58.444 58.000 -0.209 0.000 1.426 34 F CB -0.121 38.734 39.000 -0.242 0.000 1.116 34 F HN 0.308 nan 8.300 nan 0.000 0.583 35 G N 0.231 109.058 108.800 0.045 0.000 2.488 35 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.237 35 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.237 35 G C 0.972 175.911 174.900 0.064 0.000 1.209 35 G CA 0.067 45.185 45.100 0.030 0.000 0.929 35 G HN 0.080 nan 8.290 nan 0.000 0.578 36 E N 0.657 120.883 120.200 0.044 0.000 2.108 36 E HA -0.260 4.088 4.350 -0.004 0.000 0.203 36 E C 2.665 179.304 176.600 0.064 0.000 1.022 36 E CA 2.115 58.549 56.400 0.057 0.000 0.823 36 E CB -0.534 29.180 29.700 0.024 0.000 0.744 36 E HN 0.941 nan 8.360 nan 0.000 0.456 37 I N -0.281 120.282 120.570 -0.013 0.000 2.381 37 I HA -0.200 3.967 4.170 -0.004 0.000 0.255 37 I C 1.337 177.564 176.117 0.183 0.000 1.140 37 I CA 0.455 61.726 61.300 -0.049 0.000 1.404 37 I CB -0.647 37.039 38.000 -0.523 0.000 1.075 37 I HN -0.035 nan 8.210 nan 0.000 0.433 38 L N 3.310 124.667 121.223 0.223 0.000 2.385 38 L HA 0.380 4.718 4.340 -0.004 0.000 0.281 38 L C -0.376 176.702 176.870 0.347 0.000 1.106 38 L CA 0.049 55.085 54.840 0.326 0.000 0.856 38 L CB 0.274 42.474 42.059 0.235 0.000 1.186 38 L HN 0.117 nan 8.230 nan 0.000 0.453 39 L N 6.791 128.201 121.223 0.312 0.000 2.307 39 L HA 0.590 4.928 4.340 -0.004 0.000 0.282 39 L C -0.683 176.392 176.870 0.341 0.000 1.051 39 L CA -0.542 54.448 54.840 0.251 0.000 0.804 39 L CB 1.038 43.188 42.059 0.152 0.000 1.197 39 L HN 0.736 nan 8.230 nan 0.000 0.431 40 W N 2.370 123.674 121.300 0.007 0.000 3.419 40 W HA 0.660 5.318 4.660 -0.004 0.000 0.298 40 W C -1.598 174.845 176.519 -0.126 0.000 1.260 40 W CA -0.744 56.584 57.345 -0.028 0.000 1.199 40 W CB 1.446 30.935 29.460 0.048 0.000 1.349 40 W HN 0.545 nan 8.180 nan 0.000 0.557 41 D N 1.194 121.393 120.400 -0.335 0.000 3.344 41 D HA -0.113 4.525 4.640 -0.004 0.000 0.303 41 D C -0.242 175.580 176.300 -0.797 0.000 0.982 41 D CA -0.349 53.165 54.000 -0.810 0.000 0.731 41 D CB 1.132 41.582 40.800 -0.583 0.000 2.071 41 D HN 0.364 nan 8.370 nan 0.000 0.521 42 I N 1.228 121.184 120.570 -1.024 0.000 2.546 42 I HA -0.077 4.091 4.170 -0.004 0.000 0.255 42 I C 1.508 177.479 176.117 -0.244 0.000 1.163 42 I CA 1.617 62.629 61.300 -0.481 0.000 1.457 42 I CB -0.007 37.883 38.000 -0.184 0.000 1.092 42 I HN 0.294 nan 8.210 nan 0.000 0.434 43 D N 0.562 120.813 120.400 -0.248 0.000 2.149 43 D HA -0.133 4.505 4.640 -0.004 0.000 0.201 43 D C 1.928 178.188 176.300 -0.067 0.000 0.972 43 D CA 0.884 54.810 54.000 -0.123 0.000 0.835 43 D CB -0.025 40.699 40.800 -0.126 0.000 0.966 43 D HN 0.407 nan 8.370 nan 0.000 0.476 44 E N 0.851 120.976 120.200 -0.125 0.000 2.072 44 E HA -0.081 4.267 4.350 -0.004 0.000 0.191 44 E C 2.557 179.165 176.600 0.013 0.000 0.985 44 E CA 0.194 56.567 56.400 -0.044 0.000 0.801 44 E CB -0.279 29.371 29.700 -0.084 0.000 0.750 44 E HN 0.355 nan 8.360 nan 0.000 0.452 45 L N 0.420 121.620 121.223 -0.037 0.000 2.012 45 L HA -0.183 4.155 4.340 -0.004 0.000 0.210 45 L C 2.577 179.529 176.870 0.136 0.000 1.073 45 L CA 1.011 55.858 54.840 0.012 0.000 0.748 45 L CB -0.463 41.589 42.059 -0.011 0.000 0.891 45 L HN 0.116 nan 8.230 nan 0.000 0.431 46 L N -0.573 120.729 121.223 0.131 0.000 2.275 46 L HA -0.117 4.221 4.340 -0.004 0.000 0.215 46 L C 2.119 179.155 176.870 0.276 0.000 1.119 46 L CA 1.383 56.359 54.840 0.226 0.000 0.790 46 L CB -0.619 41.553 42.059 0.187 0.000 0.919 46 L HN 0.436 nan 8.230 nan 0.000 0.443 47 T N -4.759 109.946 114.554 0.252 0.000 3.145 47 T HA 0.014 4.362 4.350 -0.004 0.000 0.255 47 T C 0.340 175.263 174.700 0.373 0.000 1.039 47 T CA -0.433 61.860 62.100 0.321 0.000 0.928 47 T CB -0.399 68.631 68.868 0.270 0.000 1.029 47 T HN 0.059 nan 8.240 nan 0.000 0.554 48 Y N 4.216 124.617 120.300 0.169 0.000 2.712 48 Y HA 0.116 4.663 4.550 -0.004 0.000 0.333 48 Y C 1.583 177.599 175.900 0.193 0.000 1.225 48 Y CA -0.817 57.349 58.100 0.110 0.000 1.499 48 Y CB 0.413 38.869 38.460 -0.006 0.000 1.288 48 Y HN 0.523 nan 8.280 nan 0.000 0.575 49 H N 3.029 122.194 119.070 0.159 0.000 2.460 49 H HA -0.233 4.321 4.556 -0.004 0.000 0.297 49 H C 1.067 176.433 175.328 0.063 0.000 1.103 49 H CA 2.254 58.380 56.048 0.131 0.000 1.292 49 H CB -0.779 29.081 29.762 0.164 0.000 1.376 49 H HN 0.690 nan 8.280 nan 0.000 0.531 50 Y N 0.839 120.642 120.300 -0.828 0.000 2.128 50 Y HA -0.136 4.412 4.550 -0.004 0.000 0.284 50 Y C 2.515 178.353 175.900 -0.104 0.000 1.154 50 Y CA 1.351 59.173 58.100 -0.464 0.000 1.149 50 Y CB -0.527 37.528 38.460 -0.674 0.000 0.976 50 Y HN 0.260 nan 8.280 nan 0.000 0.505 51 L N -1.645 119.667 121.223 0.148 0.000 2.240 51 L HA -0.117 4.221 4.340 -0.004 0.000 0.211 51 L C 2.196 179.114 176.870 0.080 0.000 1.106 51 L CA 0.235 55.172 54.840 0.161 0.000 0.793 51 L CB -0.568 41.642 42.059 0.251 0.000 0.927 51 L HN 0.034 nan 8.230 nan 0.000 0.446 52 V N 0.308 120.257 119.914 0.058 0.000 2.307 52 V HA -0.280 3.838 4.120 -0.004 0.000 0.245 52 V C 2.798 178.790 176.094 -0.171 0.000 1.045 52 V CA 1.839 64.052 62.300 -0.146 0.000 1.024 52 V CB -0.779 31.000 31.823 -0.074 0.000 0.651 52 V HN 0.473 nan 8.190 nan 0.000 0.449 53 A N -0.308 122.494 122.820 -0.029 0.000 1.865 53 A HA -0.276 4.041 4.320 -0.004 0.000 0.217 53 A C 2.174 179.724 177.584 -0.057 0.000 1.191 53 A CA 2.108 54.126 52.037 -0.033 0.000 0.623 53 A CB -0.547 18.484 19.000 0.051 0.000 0.826 53 A HN 0.621 nan 8.150 nan 0.000 0.444 54 E N -0.820 119.373 120.200 -0.012 0.000 2.051 54 E HA -0.144 4.203 4.350 -0.004 0.000 0.192 54 E C 1.992 178.610 176.600 0.029 0.000 0.991 54 E CA 1.219 57.623 56.400 0.006 0.000 0.799 54 E CB -0.371 29.360 29.700 0.052 0.000 0.748 54 E HN 0.368 nan 8.360 nan 0.000 0.449 55 V N 1.113 121.034 119.914 0.012 0.000 2.392 55 V HA -0.251 3.867 4.120 -0.004 0.000 0.249 55 V C 1.965 178.045 176.094 -0.024 0.000 1.059 55 V CA 1.468 63.787 62.300 0.031 0.000 1.051 55 V CB -0.200 31.598 31.823 -0.040 0.000 0.658 55 V HN 0.316 nan 8.190 nan 0.000 0.455 56 M N -0.634 118.878 119.600 -0.147 0.000 2.446 56 M HA -0.074 4.403 4.480 -0.004 0.000 0.263 56 M C 2.071 178.310 176.300 -0.103 0.000 1.066 56 M CA 1.345 56.551 55.300 -0.157 0.000 1.087 56 M CB -1.352 31.117 32.600 -0.218 0.000 1.406 56 M HN 0.357 nan 8.290 nan 0.000 0.459 57 R N -2.173 118.253 120.500 -0.123 0.000 2.236 57 R HA -0.091 4.247 4.340 -0.004 0.000 0.208 57 R C 1.540 177.670 176.300 -0.283 0.000 1.036 57 R CA 0.879 56.829 56.100 -0.250 0.000 1.001 57 R CB 0.110 30.179 30.300 -0.385 0.000 0.896 57 R HN 0.450 nan 8.270 nan 0.000 0.464 58 W N -0.714 120.547 121.300 -0.066 0.000 3.127 58 W HA 0.123 4.781 4.660 -0.003 0.000 0.248 58 W C 1.172 177.666 176.519 -0.042 0.000 1.058 58 W CA -0.338 56.976 57.345 -0.052 0.000 1.783 58 W CB -0.304 29.126 29.460 -0.051 0.000 1.030 58 W HN -0.229 nan 8.180 nan 0.000 0.653 59 T N 1.196 115.880 114.554 0.218 0.000 2.906 59 T HA -0.072 4.275 4.350 -0.004 0.000 0.320 59 T C 0.697 175.442 174.700 0.074 0.000 1.088 59 T CA 0.455 62.624 62.100 0.115 0.000 1.120 59 T CB 0.538 69.449 68.868 0.072 0.000 1.000 59 T HN 0.012 nan 8.240 nan 0.000 0.550 60 D N 1.864 122.302 120.400 0.064 0.000 2.350 60 D HA 0.094 4.732 4.640 -0.004 0.000 0.213 60 D C 0.458 176.782 176.300 0.040 0.000 1.031 60 D CA 0.223 54.252 54.000 0.047 0.000 0.861 60 D CB 0.204 41.031 40.800 0.046 0.000 0.926 60 D HN 0.296 nan 8.370 nan 0.000 0.520 61 V N 2.619 122.562 119.914 0.048 0.000 2.529 61 V HA -0.016 4.102 4.120 -0.004 0.000 0.292 61 V C 1.096 177.212 176.094 0.036 0.000 1.028 61 V CA -0.382 61.952 62.300 0.056 0.000 1.074 61 V CB 0.842 32.721 31.823 0.093 0.000 0.958 61 V HN 0.159 nan 8.190 nan 0.000 0.481 62 S N 4.935 120.659 115.700 0.041 0.000 2.576 62 S HA 0.124 4.592 4.470 -0.004 0.000 0.272 62 S C 1.034 175.646 174.600 0.021 0.000 1.352 62 S CA -0.250 57.969 58.200 0.031 0.000 1.021 62 S CB 0.628 63.856 63.200 0.048 0.000 0.887 62 S HN 0.627 nan 8.310 nan 0.000 0.542 63 I N 1.325 121.888 120.570 -0.012 0.000 2.361 63 I HA -0.066 4.102 4.170 -0.004 0.000 0.251 63 I C 1.965 178.089 176.117 0.011 0.000 1.133 63 I CA 1.623 62.867 61.300 -0.093 0.000 1.413 63 I CB -0.773 37.182 38.000 -0.075 0.000 1.073 63 I HN 0.802 nan 8.210 nan 0.000 0.424 64 E N 0.944 121.218 120.200 0.122 0.000 2.051 64 E HA -0.118 4.229 4.350 -0.004 0.000 0.192 64 E C 2.311 179.017 176.600 0.178 0.000 0.991 64 E CA 1.603 58.124 56.400 0.201 0.000 0.799 64 E CB -0.830 28.959 29.700 0.148 0.000 0.748 64 E HN 0.563 nan 8.360 nan 0.000 0.449 65 A N 0.454 123.345 122.820 0.117 0.000 1.883 65 A HA -0.205 4.113 4.320 -0.004 0.000 0.217 65 A C 2.166 179.804 177.584 0.091 0.000 1.186 65 A CA 1.518 53.613 52.037 0.096 0.000 0.624 65 A CB -0.962 18.085 19.000 0.078 0.000 0.822 65 A HN 0.336 nan 8.150 nan 0.000 0.444 66 F N -0.838 119.065 119.950 -0.079 0.000 2.095 66 F HA -0.225 4.299 4.527 -0.004 0.000 0.298 66 F C 2.052 177.818 175.800 -0.056 0.000 1.104 66 F CA 1.845 59.748 58.000 -0.161 0.000 1.232 66 F CB -0.460 38.301 39.000 -0.398 0.000 0.987 66 F HN 0.436 nan 8.300 nan 0.000 0.475 67 W N -0.325 121.045 121.300 0.118 0.000 2.465 67 W HA -0.029 4.628 4.660 -0.004 0.000 0.268 67 W C 2.434 178.923 176.519 -0.050 0.000 1.242 67 W CA 0.512 57.872 57.345 0.025 0.000 1.248 67 W CB -0.369 29.159 29.460 0.113 0.000 1.118 67 W HN 0.092 nan 8.180 nan 0.000 0.587 68 A N -0.062 122.869 122.820 0.184 0.000 1.970 68 A HA -0.002 4.316 4.320 -0.004 0.000 0.216 68 A C 1.265 178.861 177.584 0.021 0.000 1.170 68 A CA 0.477 52.572 52.037 0.096 0.000 0.645 68 A CB -0.525 18.525 19.000 0.083 0.000 0.816 68 A HN 0.079 nan 8.150 nan 0.000 0.447 69 M N 0.772 120.341 119.600 -0.052 0.000 2.184 69 M HA 0.149 4.627 4.480 -0.004 0.000 0.296 69 M C 0.922 177.167 176.300 -0.092 0.000 1.165 69 M CA 0.064 55.306 55.300 -0.097 0.000 1.175 69 M CB 0.356 32.843 32.600 -0.188 0.000 1.392 69 M HN 0.421 nan 8.290 nan 0.000 0.457 70 S N 0.117 115.773 115.700 -0.073 0.000 2.652 70 S HA 0.228 4.696 4.470 -0.004 0.000 0.270 70 S C 0.668 175.224 174.600 -0.074 0.000 1.243 70 S CA -0.830 57.338 58.200 -0.053 0.000 0.999 70 S CB 1.487 64.665 63.200 -0.036 0.000 0.973 70 S HN 0.753 nan 8.310 nan 0.000 0.544 71 K N 1.185 121.557 120.400 -0.047 0.000 2.044 71 K HA -0.207 4.111 4.320 -0.004 0.000 0.210 71 K C 2.391 178.967 176.600 -0.040 0.000 1.049 71 K CA 1.951 58.216 56.287 -0.036 0.000 0.927 71 K CB -0.318 32.167 32.500 -0.025 0.000 0.713 71 K HN 0.741 nan 8.250 nan 0.000 0.443 72 R N 0.509 120.983 120.500 -0.044 0.000 2.092 72 R HA -0.126 4.211 4.340 -0.004 0.000 0.231 72 R C 1.887 178.170 176.300 -0.027 0.000 1.119 72 R CA 1.905 57.982 56.100 -0.039 0.000 0.970 72 R CB -0.102 30.172 30.300 -0.043 0.000 0.864 72 R HN 0.357 nan 8.270 nan 0.000 0.440 73 E N 0.276 120.453 120.200 -0.038 0.000 2.051 73 E HA -0.241 4.106 4.350 -0.004 0.000 0.192 73 E C 2.192 178.777 176.600 -0.024 0.000 0.991 73 E CA 1.579 57.962 56.400 -0.029 0.000 0.799 73 E CB -0.043 29.629 29.700 -0.046 0.000 0.748 73 E HN 0.529 nan 8.360 nan 0.000 0.449 74 Q N 0.339 120.080 119.800 -0.099 0.000 2.084 74 Q HA -0.153 4.184 4.340 -0.004 0.000 0.202 74 Q C 2.266 178.346 176.000 0.134 0.000 0.978 74 Q CA 1.377 57.115 55.803 -0.109 0.000 0.844 74 Q CB -0.225 28.270 28.738 -0.404 0.000 0.898 74 Q HN 0.233 nan 8.270 nan 0.000 0.426 75 A N 1.391 124.265 122.820 0.090 0.000 1.972 75 A HA -0.222 4.096 4.320 -0.004 0.000 0.219 75 A C 1.591 179.267 177.584 0.153 0.000 1.169 75 A CA 1.722 53.834 52.037 0.125 0.000 0.635 75 A CB -0.327 18.697 19.000 0.040 0.000 0.810 75 A HN 0.240 nan 8.150 nan 0.000 0.446 76 D N -0.532 119.933 120.400 0.108 0.000 2.123 76 D HA -0.095 4.543 4.640 -0.004 0.000 0.200 76 D C 1.880 178.304 176.300 0.208 0.000 0.976 76 D CA 1.163 55.241 54.000 0.131 0.000 0.831 76 D CB -0.355 40.486 40.800 0.068 0.000 0.974 76 D HN 0.362 nan 8.370 nan 0.000 0.469 77 L N 0.980 122.316 121.223 0.187 0.000 2.017 77 L HA -0.091 4.247 4.340 -0.004 0.000 0.208 77 L C 2.174 179.187 176.870 0.239 0.000 1.073 77 L CA 1.350 56.311 54.840 0.201 0.000 0.745 77 L CB -0.480 41.712 42.059 0.221 0.000 0.894 77 L HN -0.037 nan 8.230 nan 0.000 0.432 78 I N -1.602 119.146 120.570 0.295 0.000 2.226 78 I HA -0.333 3.835 4.170 -0.004 0.000 0.245 78 I C 2.368 178.723 176.117 0.397 0.000 1.100 78 I CA 1.549 63.037 61.300 0.314 0.000 1.374 78 I CB -0.534 37.672 38.000 0.344 0.000 1.057 78 I HN 0.584 nan 8.210 nan 0.000 0.413 79 W N 2.179 123.593 121.300 0.191 0.000 2.355 79 W HA -0.263 4.395 4.660 -0.004 0.000 0.309 79 W C 2.400 179.048 176.519 0.214 0.000 1.206 79 W CA 2.070 59.510 57.345 0.158 0.000 1.284 79 W CB -0.109 29.325 29.460 -0.043 0.000 1.145 79 W HN 0.158 nan 8.180 nan 0.000 0.502 80 E N 0.797 121.154 120.200 0.262 0.000 2.031 80 E HA -0.240 4.107 4.350 -0.004 0.000 0.193 80 E C 2.008 178.609 176.600 0.001 0.000 0.994 80 E CA 2.167 58.633 56.400 0.111 0.000 0.800 80 E CB -0.639 29.143 29.700 0.137 0.000 0.752 80 E HN 0.127 nan 8.360 nan 0.000 0.447 81 E N -0.017 120.202 120.200 0.032 0.000 2.077 81 E HA -0.133 4.215 4.350 -0.004 0.000 0.193 81 E C 2.246 178.744 176.600 -0.170 0.000 0.989 81 E CA 1.135 57.500 56.400 -0.060 0.000 0.800 81 E CB -0.128 29.591 29.700 0.031 0.000 0.746 81 E HN 0.389 nan 8.360 nan 0.000 0.452 82 L N -1.258 119.928 121.223 -0.061 0.000 2.463 82 L HA 0.107 4.445 4.340 -0.004 0.000 0.219 82 L C 1.857 178.463 176.870 -0.440 0.000 1.088 82 L CA 0.245 54.959 54.840 -0.210 0.000 0.849 82 L CB -0.019 41.954 42.059 -0.143 0.000 1.012 82 L HN 0.013 nan 8.230 nan 0.000 0.468 83 F N -1.120 118.585 119.950 -0.408 0.000 2.602 83 F HA 0.133 4.658 4.527 -0.004 0.000 0.284 83 F C 2.058 177.560 175.800 -0.496 0.000 1.111 83 F CA 0.070 57.720 58.000 -0.584 0.000 1.405 83 F CB 0.354 38.636 39.000 -1.197 0.000 1.121 83 F HN -0.162 nan 8.300 nan 0.000 0.603 84 I N 0.255 120.675 120.570 -0.251 0.000 2.512 84 I HA -0.045 4.123 4.170 -0.004 0.000 0.247 84 I C 1.883 177.899 176.117 -0.168 0.000 1.094 84 I CA 1.101 62.296 61.300 -0.174 0.000 1.427 84 I CB -1.197 36.744 38.000 -0.098 0.000 1.149 84 I HN 0.041 nan 8.210 nan 0.000 0.438 85 K N 0.771 121.049 120.400 -0.203 0.000 2.283 85 K HA -0.050 4.267 4.320 -0.004 0.000 0.202 85 K C 0.120 176.512 176.600 -0.347 0.000 1.048 85 K CA 0.734 56.868 56.287 -0.256 0.000 0.948 85 K CB 0.143 32.469 32.500 -0.291 0.000 0.742 85 K HN 0.215 nan 8.250 nan 0.000 0.458 86 R N -0.777 119.501 120.500 -0.371 0.000 2.739 86 R HA 0.236 4.573 4.340 -0.004 0.000 0.271 86 R C -1.112 175.024 176.300 -0.275 0.000 1.010 86 R CA -0.502 55.384 56.100 -0.357 0.000 0.897 86 R CB 1.737 31.731 30.300 -0.509 0.000 1.236 86 R HN -0.166 nan 8.270 nan 0.000 0.466 87 S N 3.316 118.894 115.700 -0.203 0.000 2.549 87 S HA 0.176 4.644 4.470 -0.004 0.000 0.279 87 S C -1.918 172.534 174.600 -0.247 0.000 1.321 87 S CA -0.723 57.366 58.200 -0.185 0.000 1.054 87 S CB 0.614 63.743 63.200 -0.118 0.000 0.899 87 S HN 0.450 nan 8.310 nan 0.000 0.497 88 P HA 0.060 nan 4.420 nan 0.000 0.232 88 P C 0.885 178.023 177.300 -0.270 0.000 1.738 88 P CA -0.070 62.732 63.100 -0.497 0.000 0.948 88 P CB -0.574 30.699 31.700 -0.711 0.000 1.943 89 V N -1.074 118.733 119.914 -0.179 0.000 3.041 89 V HA -0.029 4.088 4.120 -0.004 0.000 0.260 89 V C 1.289 177.334 176.094 -0.082 0.000 1.105 89 V CA 0.669 62.905 62.300 -0.105 0.000 1.125 89 V CB -1.472 30.311 31.823 -0.067 0.000 0.730 89 V HN 0.392 nan 8.190 nan 0.000 0.479 90 S N 0.586 116.232 115.700 -0.090 0.000 2.576 90 S HA 0.062 4.529 4.470 -0.004 0.000 0.272 90 S C 1.120 175.707 174.600 -0.023 0.000 1.352 90 S CA 0.633 58.810 58.200 -0.038 0.000 1.021 90 S CB 1.234 64.419 63.200 -0.025 0.000 0.887 90 S HN 0.529 nan 8.310 nan 0.000 0.542 91 E N 2.328 122.549 120.200 0.037 0.000 2.077 91 E HA -0.099 4.249 4.350 -0.004 0.000 0.193 91 E C 2.097 178.744 176.600 0.079 0.000 0.989 91 E CA 1.994 58.443 56.400 0.082 0.000 0.800 91 E CB -0.985 28.809 29.700 0.157 0.000 0.746 91 E HN 0.825 nan 8.360 nan 0.000 0.452 92 A N -0.198 122.697 122.820 0.126 0.000 1.902 92 A HA -0.189 4.128 4.320 -0.004 0.000 0.217 92 A C 2.599 180.186 177.584 0.006 0.000 1.181 92 A CA 1.534 53.655 52.037 0.140 0.000 0.623 92 A CB -0.997 18.175 19.000 0.287 0.000 0.818 92 A HN 0.505 nan 8.150 nan 0.000 0.443 93 C N -1.256 118.023 119.300 -0.035 0.000 2.476 93 C HA -0.021 4.437 4.460 -0.004 0.000 0.278 93 C C 2.796 177.759 174.990 -0.044 0.000 1.274 93 C CA 1.005 59.953 59.018 -0.117 0.000 1.713 93 C CB -1.151 26.293 27.740 -0.493 0.000 2.039 93 C HN 0.727 nan 8.230 nan 0.000 0.484 94 R N 1.082 121.536 120.500 -0.077 0.000 2.103 94 R HA -0.150 4.188 4.340 -0.004 0.000 0.242 94 R C 2.193 178.477 176.300 -0.026 0.000 1.142 94 R CA 2.178 58.262 56.100 -0.026 0.000 0.960 94 R CB -0.805 29.474 30.300 -0.036 0.000 0.858 94 R HN 0.571 nan 8.270 nan 0.000 0.439 95 G N 0.136 108.765 108.800 -0.284 0.000 2.422 95 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.218 95 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.218 95 G C 1.449 175.999 174.900 -0.585 0.000 1.146 95 G CA 0.849 45.283 45.100 -1.109 0.000 0.769 95 G HN 0.247 nan 8.290 nan 0.000 0.547 96 V N 1.030 120.822 119.914 -0.202 0.000 2.343 96 V HA -0.137 3.981 4.120 -0.004 0.000 0.247 96 V C 2.926 179.050 176.094 0.051 0.000 1.051 96 V CA 1.494 63.816 62.300 0.036 0.000 1.036 96 V CB -0.425 31.558 31.823 0.266 0.000 0.654 96 V HN 0.360 nan 8.190 nan 0.000 0.451 97 L N -0.426 120.860 121.223 0.105 0.000 2.017 97 L HA -0.183 4.154 4.340 -0.004 0.000 0.208 97 L C 2.631 179.506 176.870 0.008 0.000 1.073 97 L CA 2.065 56.949 54.840 0.075 0.000 0.745 97 L CB -1.293 40.834 42.059 0.113 0.000 0.894 97 L HN 0.319 nan 8.230 nan 0.000 0.432 98 T N -0.901 113.659 114.554 0.009 0.000 2.803 98 T HA -0.205 4.143 4.350 -0.004 0.000 0.269 98 T C 2.047 176.747 174.700 -0.000 0.000 1.052 98 T CA 1.479 63.577 62.100 -0.004 0.000 1.136 98 T CB -0.375 68.521 68.868 0.046 0.000 0.864 98 T HN 0.389 nan 8.240 nan 0.000 0.467 99 C N 0.700 120.016 119.300 0.026 0.000 2.462 99 C HA 0.098 4.556 4.460 -0.004 0.000 0.278 99 C C 2.673 177.659 174.990 -0.007 0.000 1.253 99 C CA 0.179 59.231 59.018 0.057 0.000 1.713 99 C CB -1.337 26.467 27.740 0.106 0.000 2.049 99 C HN 0.523 nan 8.230 nan 0.000 0.477 100 L N 0.500 121.684 121.223 -0.065 0.000 1.971 100 L HA -0.300 4.038 4.340 -0.004 0.000 0.215 100 L C 2.776 179.552 176.870 -0.157 0.000 1.072 100 L CA 2.141 56.871 54.840 -0.184 0.000 0.758 100 L CB -1.021 40.828 42.059 -0.351 0.000 0.889 100 L HN 0.469 nan 8.230 nan 0.000 0.433 101 Q N -0.096 119.647 119.800 -0.096 0.000 2.112 101 Q HA -0.211 4.126 4.340 -0.004 0.000 0.206 101 Q C 2.117 178.096 176.000 -0.035 0.000 0.987 101 Q CA 1.933 57.704 55.803 -0.053 0.000 0.858 101 Q CB -0.299 28.425 28.738 -0.023 0.000 0.905 101 Q HN 0.564 nan 8.270 nan 0.000 0.420 102 G N 0.715 109.504 108.800 -0.018 0.000 2.422 102 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.218 102 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.218 102 G C 1.284 176.175 174.900 -0.016 0.000 1.146 102 G CA 0.563 45.673 45.100 0.016 0.000 0.769 102 G HN 0.345 nan 8.290 nan 0.000 0.547 103 L N 0.292 121.463 121.223 -0.086 0.000 2.551 103 L HA 0.175 4.512 4.340 -0.004 0.000 0.228 103 L C 2.199 178.949 176.870 -0.199 0.000 1.153 103 L CA 0.645 55.374 54.840 -0.186 0.000 0.851 103 L CB -0.023 41.766 42.059 -0.450 0.000 0.959 103 L HN 0.454 nan 8.230 nan 0.000 0.451 104 G N -0.618 108.109 108.800 -0.121 0.000 2.195 104 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.224 104 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.224 104 G C 0.346 175.207 174.900 -0.066 0.000 0.990 104 G CA -0.253 44.810 45.100 -0.061 0.000 0.639 104 G HN 0.170 nan 8.290 nan 0.000 0.514 105 L N 0.415 121.550 121.223 -0.146 0.000 2.475 105 L HA 0.578 4.916 4.340 -0.004 0.000 0.250 105 L C 0.283 177.152 176.870 -0.002 0.000 1.224 105 L CA -0.137 54.667 54.840 -0.061 0.000 0.821 105 L CB 0.413 42.376 42.059 -0.161 0.000 1.141 105 L HN 0.164 nan 8.230 nan 0.000 0.494 106 D N -0.486 119.994 120.400 0.134 0.000 2.440 106 D HA 0.301 4.938 4.640 -0.004 0.000 0.252 106 D C -1.968 174.462 176.300 0.217 0.000 1.180 106 D CA -1.860 52.218 54.000 0.130 0.000 0.894 106 D CB 1.757 42.630 40.800 0.122 0.000 1.111 106 D HN 0.048 nan 8.370 nan 0.000 0.544 107 P HA -0.132 nan 4.420 nan 0.000 0.218 107 P C 1.129 178.574 177.300 0.242 0.000 1.146 107 P CA 1.149 64.357 63.100 0.180 0.000 0.813 107 P CB 0.247 32.004 31.700 0.095 0.000 0.778 108 A N -0.274 122.646 122.820 0.167 0.000 1.986 108 A HA -0.249 4.069 4.320 -0.004 0.000 0.220 108 A C 2.238 179.913 177.584 0.152 0.000 1.171 108 A CA 2.627 54.745 52.037 0.135 0.000 0.640 108 A CB -1.910 17.147 19.000 0.095 0.000 0.811 108 A HN 0.381 nan 8.150 nan 0.000 0.451 109 T N -4.370 110.295 114.554 0.184 0.000 3.043 109 T HA 0.053 4.401 4.350 -0.004 0.000 0.263 109 T C 0.904 175.702 174.700 0.163 0.000 1.094 109 T CA 0.591 62.772 62.100 0.134 0.000 1.127 109 T CB -0.330 68.582 68.868 0.072 0.000 0.905 109 T HN 0.585 nan 8.240 nan 0.000 0.490 110 R N 1.151 121.852 120.500 0.335 0.000 3.641 110 R HA -0.126 4.212 4.340 -0.004 0.000 0.286 110 R C -0.796 175.594 176.300 0.150 0.000 1.153 110 R CA 0.814 57.208 56.100 0.490 0.000 0.775 110 R CB -2.202 28.353 30.300 0.425 0.000 1.215 110 R HN 0.469 nan 8.270 nan 0.000 0.474 111 D N 1.052 121.270 120.400 -0.303 0.000 2.494 111 D HA 0.062 4.700 4.640 -0.004 0.000 0.217 111 D C 1.039 176.638 176.300 -1.169 0.000 1.153 111 D CA -0.203 53.434 54.000 -0.604 0.000 0.954 111 D CB 0.718 41.219 40.800 -0.498 0.000 1.034 111 D HN 0.071 nan 8.370 nan 0.000 0.518 112 L N 3.602 124.362 121.223 -0.772 0.000 2.079 112 L HA -0.194 4.144 4.340 -0.004 0.000 0.210 112 L C 2.003 178.617 176.870 -0.427 0.000 1.081 112 L CA 1.742 56.167 54.840 -0.691 0.000 0.752 112 L CB -0.189 41.377 42.059 -0.822 0.000 0.896 112 L HN 0.316 nan 8.230 nan 0.000 0.433 113 Q N -0.871 118.723 119.800 -0.343 0.000 2.124 113 Q HA -0.110 4.227 4.340 -0.004 0.000 0.202 113 Q C 2.377 178.273 176.000 -0.173 0.000 0.977 113 Q CA 1.688 57.371 55.803 -0.201 0.000 0.850 113 Q CB -0.727 27.920 28.738 -0.151 0.000 0.901 113 Q HN 0.462 nan 8.270 nan 0.000 0.429 114 V N 0.281 120.026 119.914 -0.283 0.000 2.379 114 V HA -0.229 3.888 4.120 -0.004 0.000 0.245 114 V C 1.936 177.991 176.094 -0.065 0.000 1.044 114 V CA 1.398 63.582 62.300 -0.193 0.000 1.036 114 V CB -0.722 30.951 31.823 -0.251 0.000 0.664 114 V HN 0.218 nan 8.190 nan 0.000 0.453 115 Y N 0.947 121.223 120.300 -0.040 0.000 2.165 115 Y HA -0.209 4.339 4.550 -0.004 0.000 0.286 115 Y C 2.639 178.633 175.900 0.157 0.000 1.155 115 Y CA 1.210 59.313 58.100 0.005 0.000 1.164 115 Y CB -1.012 37.425 38.460 -0.039 0.000 0.978 115 Y HN 0.161 nan 8.280 nan 0.000 0.513 116 R N 0.306 120.963 120.500 0.262 0.000 2.091 116 R HA -0.176 4.162 4.340 -0.004 0.000 0.238 116 R C 2.113 178.566 176.300 0.254 0.000 1.136 116 R CA 1.715 57.987 56.100 0.286 0.000 0.959 116 R CB -0.349 30.001 30.300 0.083 0.000 0.856 116 R HN 0.481 nan 8.270 nan 0.000 0.437 117 E N -0.471 119.807 120.200 0.129 0.000 2.118 117 E HA -0.277 4.070 4.350 -0.004 0.000 0.195 117 E C 1.650 178.301 176.600 0.085 0.000 0.992 117 E CA 1.407 57.856 56.400 0.082 0.000 0.804 117 E CB -0.247 29.473 29.700 0.033 0.000 0.741 117 E HN 0.429 nan 8.360 nan 0.000 0.458 118 Y N 0.469 120.726 120.300 -0.071 0.000 2.128 118 Y HA -0.299 4.249 4.550 -0.004 0.000 0.284 118 Y C 1.766 177.531 175.900 -0.224 0.000 1.154 118 Y CA 1.770 59.735 58.100 -0.224 0.000 1.149 118 Y CB -0.220 37.969 38.460 -0.452 0.000 0.976 118 Y HN -0.055 nan 8.280 nan 0.000 0.505 119 F N -0.140 120.002 119.950 0.320 0.000 2.234 119 F HA 0.015 4.539 4.527 -0.004 0.000 0.296 119 F C 2.596 178.479 175.800 0.138 0.000 1.089 119 F CA 0.871 59.043 58.000 0.287 0.000 1.343 119 F CB -1.214 37.918 39.000 0.220 0.000 1.040 119 F HN 0.102 nan 8.300 nan 0.000 0.498 120 A N 0.848 123.800 122.820 0.219 0.000 2.084 120 A HA -0.217 4.101 4.320 -0.004 0.000 0.221 120 A C 1.899 179.535 177.584 0.087 0.000 1.161 120 A CA 1.751 53.855 52.037 0.112 0.000 0.653 120 A CB -0.892 18.149 19.000 0.067 0.000 0.802 120 A HN 0.547 nan 8.150 nan 0.000 0.457 121 K N -0.642 119.786 120.400 0.045 0.000 2.437 121 K HA 0.282 4.600 4.320 -0.004 0.000 0.205 121 K C -0.211 176.392 176.600 0.005 0.000 1.026 121 K CA -0.188 56.101 56.287 0.004 0.000 1.153 121 K CB 0.311 32.778 32.500 -0.054 0.000 0.863 121 K HN 0.280 nan 8.250 nan 0.000 0.502 122 K N 1.096 121.558 120.400 0.103 0.000 2.352 122 K HA 0.285 4.603 4.320 -0.004 0.000 0.240 122 K C -0.444 176.283 176.600 0.211 0.000 1.017 122 K CA -0.891 55.450 56.287 0.090 0.000 0.851 122 K CB 1.891 34.410 32.500 0.031 0.000 1.261 122 K HN 0.122 nan 8.250 nan 0.000 0.451 123 T N -2.538 112.043 114.554 0.045 0.000 2.950 123 T HA 0.213 4.560 4.350 -0.004 0.000 0.288 123 T C 1.026 175.581 174.700 -0.241 0.000 1.035 123 T CA -0.765 61.362 62.100 0.044 0.000 1.028 123 T CB 1.593 70.467 68.868 0.011 0.000 1.109 123 T HN 0.366 nan 8.240 nan 0.000 0.514 124 S N 0.975 116.563 115.700 -0.188 0.000 2.369 124 S HA -0.183 4.285 4.470 -0.004 0.000 0.225 124 S C 1.919 176.279 174.600 -0.400 0.000 1.043 124 S CA 1.955 59.861 58.200 -0.491 0.000 1.074 124 S CB -0.646 62.486 63.200 -0.114 0.000 0.962 124 S HN 0.876 nan 8.310 nan 0.000 0.433 125 E N 1.173 121.257 120.200 -0.193 0.000 2.130 125 E HA -0.169 4.179 4.350 -0.004 0.000 0.196 125 E C 2.046 178.564 176.600 -0.136 0.000 0.998 125 E CA 1.341 57.663 56.400 -0.128 0.000 0.806 125 E CB -0.269 29.388 29.700 -0.072 0.000 0.738 125 E HN 0.624 nan 8.360 nan 0.000 0.459 126 E N -0.111 119.991 120.200 -0.164 0.000 2.046 126 E HA -0.209 4.139 4.350 -0.004 0.000 0.190 126 E C 2.108 178.613 176.600 -0.157 0.000 0.982 126 E CA 1.044 57.364 56.400 -0.133 0.000 0.800 126 E CB -0.065 29.567 29.700 -0.114 0.000 0.756 126 E HN 0.091 nan 8.360 nan 0.000 0.449 127 Q N 0.984 120.603 119.800 -0.302 0.000 2.124 127 Q HA -0.136 4.202 4.340 -0.004 0.000 0.202 127 Q C 2.079 177.990 176.000 -0.149 0.000 0.977 127 Q CA 1.231 56.880 55.803 -0.256 0.000 0.850 127 Q CB -0.202 28.162 28.738 -0.624 0.000 0.901 127 Q HN 0.098 nan 8.270 nan 0.000 0.429 128 V N 1.261 121.062 119.914 -0.188 0.000 2.255 128 V HA -0.301 3.816 4.120 -0.004 0.000 0.247 128 V C 1.816 177.909 176.094 -0.001 0.000 1.051 128 V CA 2.277 64.549 62.300 -0.047 0.000 1.018 128 V CB -0.717 31.107 31.823 0.000 0.000 0.641 128 V HN 0.450 nan 8.190 nan 0.000 0.445 129 D N -0.231 120.158 120.400 -0.018 0.000 2.123 129 D HA -0.148 4.490 4.640 -0.004 0.000 0.196 129 D C 2.233 178.533 176.300 0.001 0.000 0.992 129 D CA 1.984 55.981 54.000 -0.005 0.000 0.833 129 D CB -0.412 40.379 40.800 -0.015 0.000 0.954 129 D HN 0.450 nan 8.370 nan 0.000 0.455 130 T N 0.969 115.525 114.554 0.004 0.000 2.674 130 T HA -0.098 4.249 4.350 -0.004 0.000 0.265 130 T C 2.355 177.083 174.700 0.047 0.000 1.039 130 T CA 1.056 63.177 62.100 0.035 0.000 1.150 130 T CB -0.460 68.451 68.868 0.071 0.000 0.864 130 T HN -0.030 nan 8.240 nan 0.000 0.427 131 V N 1.752 121.700 119.914 0.056 0.000 2.261 131 V HA -0.115 4.003 4.120 -0.004 0.000 0.246 131 V C 2.564 178.679 176.094 0.034 0.000 1.047 131 V CA 1.488 63.827 62.300 0.065 0.000 1.015 131 V CB -0.831 31.042 31.823 0.083 0.000 0.642 131 V HN 0.428 nan 8.190 nan 0.000 0.446 132 L N -0.076 121.155 121.223 0.013 0.000 2.187 132 L HA -0.217 4.120 4.340 -0.004 0.000 0.213 132 L C 2.691 179.540 176.870 -0.035 0.000 1.100 132 L CA 1.550 56.375 54.840 -0.025 0.000 0.765 132 L CB -0.574 41.462 42.059 -0.039 0.000 0.904 132 L HN 0.432 nan 8.230 nan 0.000 0.437 133 Q N 0.568 120.360 119.800 -0.014 0.000 2.062 133 Q HA -0.127 4.211 4.340 -0.004 0.000 0.196 133 Q C 2.328 178.322 176.000 -0.010 0.000 0.967 133 Q CA 1.329 57.122 55.803 -0.016 0.000 0.832 133 Q CB -0.011 28.725 28.738 -0.004 0.000 0.899 133 Q HN 0.521 nan 8.270 nan 0.000 0.442 134 L N 0.290 121.522 121.223 0.014 0.000 2.046 134 L HA -0.135 4.203 4.340 -0.004 0.000 0.208 134 L C 2.385 179.272 176.870 0.028 0.000 1.077 134 L CA 1.279 56.137 54.840 0.031 0.000 0.747 134 L CB -0.561 41.531 42.059 0.056 0.000 0.896 134 L HN 0.154 nan 8.230 nan 0.000 0.432 135 A N -0.977 121.857 122.820 0.022 0.000 2.206 135 A HA -0.112 4.206 4.320 -0.004 0.000 0.211 135 A C 1.039 178.569 177.584 -0.091 0.000 1.158 135 A CA 0.524 52.573 52.037 0.019 0.000 0.761 135 A CB -0.392 18.647 19.000 0.065 0.000 0.801 135 A HN 0.597 nan 8.150 nan 0.000 0.473 136 N N -1.068 117.572 118.700 -0.099 0.000 2.740 136 N HA -0.140 4.597 4.740 -0.004 0.000 0.248 136 N C -0.827 174.542 175.510 -0.235 0.000 1.062 136 N CA 0.941 53.901 53.050 -0.148 0.000 0.704 136 N CB -1.765 36.627 38.487 -0.158 0.000 0.968 136 N HN 0.160 nan 8.380 nan 0.000 0.547 137 V N 1.384 121.163 119.914 -0.224 0.000 2.350 137 V HA 0.278 4.395 4.120 -0.004 0.000 0.276 137 V C 1.552 177.534 176.094 -0.187 0.000 1.028 137 V CA 0.259 62.388 62.300 -0.285 0.000 0.860 137 V CB 1.453 33.110 31.823 -0.276 0.000 0.990 137 V HN 0.503 nan 8.190 nan 0.000 0.453 138 S N 2.377 117.983 115.700 -0.158 0.000 2.439 138 S HA 0.155 4.623 4.470 -0.004 0.000 0.224 138 S C 0.369 174.934 174.600 -0.058 0.000 1.029 138 S CA 0.090 58.237 58.200 -0.090 0.000 0.946 138 S CB 0.264 63.432 63.200 -0.052 0.000 0.797 138 S HN 0.717 nan 8.310 nan 0.000 0.504 139 D N 0.571 120.947 120.400 -0.040 0.000 2.879 139 D HA 0.502 5.140 4.640 -0.004 0.000 0.236 139 D C -1.693 174.567 176.300 -0.066 0.000 1.171 139 D CA -0.346 53.685 54.000 0.052 0.000 0.868 139 D CB 2.700 43.686 40.800 0.311 0.000 1.598 139 D HN 0.034 nan 8.370 nan 0.000 0.497 140 V N 2.175 121.999 119.914 -0.149 0.000 2.407 140 V HA 0.216 4.334 4.120 -0.004 0.000 0.291 140 V C 0.152 176.225 176.094 -0.035 0.000 1.018 140 V CA -0.753 61.415 62.300 -0.219 0.000 0.842 140 V CB 1.908 33.401 31.823 -0.550 0.000 0.996 140 V HN 0.313 nan 8.190 nan 0.000 0.426 141 V N 6.850 126.721 119.914 -0.072 0.000 2.498 141 V HA 0.405 4.523 4.120 -0.004 0.000 0.279 141 V C 0.411 176.444 176.094 -0.100 0.000 1.048 141 V CA -0.113 62.155 62.300 -0.054 0.000 0.967 141 V CB 1.279 32.981 31.823 -0.202 0.000 0.988 141 V HN 0.814 nan 8.190 nan 0.000 0.473 142 M N 2.774 122.336 119.600 -0.063 0.000 2.527 142 M HA 0.452 4.930 4.480 -0.004 0.000 0.283 142 M C -0.017 176.169 176.300 -0.189 0.000 1.188 142 M CA -0.378 54.809 55.300 -0.188 0.000 0.941 142 M CB 1.188 33.688 32.600 -0.166 0.000 1.498 142 M HN 0.440 nan 8.290 nan 0.000 0.510 143 T N 1.840 116.244 114.554 -0.250 0.000 2.842 143 T HA 0.352 4.700 4.350 -0.004 0.000 0.308 143 T C -0.707 174.046 174.700 0.088 0.000 1.041 143 T CA -0.794 61.271 62.100 -0.059 0.000 0.964 143 T CB -0.093 68.749 68.868 -0.044 0.000 0.972 143 T HN 0.442 nan 8.240 nan 0.000 0.460 144 N N 3.300 122.075 118.700 0.125 0.000 2.469 144 N HA 0.219 4.957 4.740 -0.004 0.000 0.253 144 N C -1.140 174.424 175.510 0.091 0.000 0.970 144 N CA -0.541 52.641 53.050 0.219 0.000 0.940 144 N CB 1.928 40.527 38.487 0.188 0.000 1.128 144 N HN 0.540 nan 8.380 nan 0.000 0.503 145 D N 2.817 123.315 120.400 0.162 0.000 2.454 145 D HA 0.216 4.854 4.640 -0.004 0.000 0.225 145 D C -1.620 174.633 176.300 -0.078 0.000 1.081 145 D CA -2.177 51.886 54.000 0.105 0.000 0.864 145 D CB 1.351 42.300 40.800 0.249 0.000 1.040 145 D HN 0.244 nan 8.370 nan 0.000 0.517 146 P HA -0.048 nan 4.420 nan 0.000 0.244 146 P C 0.425 177.297 177.300 -0.715 0.000 1.211 146 P CA 0.362 62.851 63.100 -1.019 0.000 0.760 146 P CB -0.133 30.165 31.700 -2.337 0.000 0.961 147 F N -0.241 119.716 119.950 0.012 0.000 2.731 147 F HA 0.203 4.728 4.527 -0.004 0.000 0.298 147 F C 0.979 176.904 175.800 0.207 0.000 1.106 147 F CA -0.325 57.814 58.000 0.233 0.000 1.329 147 F CB -0.193 38.931 39.000 0.207 0.000 1.100 147 F HN -0.116 nan 8.300 nan 0.000 0.592 148 D N 0.201 120.753 120.400 0.253 0.000 2.295 148 D HA 0.055 4.692 4.640 -0.004 0.000 0.248 148 D C 0.910 177.313 176.300 0.171 0.000 1.154 148 D CA 0.008 54.136 54.000 0.213 0.000 0.857 148 D CB 0.726 41.640 40.800 0.190 0.000 1.117 148 D HN -0.074 nan 8.370 nan 0.000 0.468 149 D N 3.138 123.644 120.400 0.177 0.000 2.106 149 D HA -0.198 4.440 4.640 -0.004 0.000 0.191 149 D C 1.328 177.693 176.300 0.108 0.000 0.997 149 D CA 1.027 55.117 54.000 0.151 0.000 0.834 149 D CB 0.002 40.892 40.800 0.149 0.000 0.956 149 D HN 0.487 nan 8.370 nan 0.000 0.448 150 N N 1.026 119.778 118.700 0.087 0.000 2.043 150 N HA -0.178 4.560 4.740 -0.004 0.000 0.193 150 N C 1.805 177.349 175.510 0.058 0.000 1.037 150 N CA 0.834 53.914 53.050 0.051 0.000 0.851 150 N CB -0.486 38.016 38.487 0.025 0.000 1.027 150 N HN 0.409 nan 8.380 nan 0.000 0.422 151 E N 0.718 120.973 120.200 0.092 0.000 2.085 151 E HA -0.144 4.204 4.350 -0.004 0.000 0.194 151 E C 2.083 178.868 176.600 0.308 0.000 0.994 151 E CA 0.704 57.208 56.400 0.174 0.000 0.801 151 E CB 0.065 29.895 29.700 0.218 0.000 0.743 151 E HN 0.219 nan 8.360 nan 0.000 0.453 152 R N 0.333 120.973 120.500 0.233 0.000 2.148 152 R HA -0.106 4.231 4.340 -0.004 0.000 0.227 152 R C 2.210 178.650 176.300 0.234 0.000 1.103 152 R CA 0.849 57.114 56.100 0.274 0.000 0.983 152 R CB -0.103 30.248 30.300 0.085 0.000 0.874 152 R HN 0.213 nan 8.270 nan 0.000 0.451 153 I N 0.041 120.682 120.570 0.117 0.000 2.099 153 I HA -0.311 3.856 4.170 -0.004 0.000 0.239 153 I C 2.179 178.288 176.117 -0.013 0.000 1.066 153 I CA 1.491 62.816 61.300 0.041 0.000 1.324 153 I CB -0.476 37.525 38.000 0.001 0.000 1.037 153 I HN 0.154 nan 8.210 nan 0.000 0.401 154 S N 0.193 115.833 115.700 -0.099 0.000 2.368 154 S HA -0.261 4.207 4.470 -0.004 0.000 0.226 154 S C 1.623 176.040 174.600 -0.306 0.000 1.044 154 S CA 1.951 59.939 58.200 -0.353 0.000 1.062 154 S CB -0.678 62.110 63.200 -0.686 0.000 0.931 154 S HN 0.445 nan 8.310 nan 0.000 0.440 155 W N 1.595 122.901 121.300 0.011 0.000 2.358 155 W HA 0.026 4.684 4.660 -0.004 0.000 0.303 155 W C 2.055 178.546 176.519 -0.047 0.000 1.208 155 W CA 0.388 57.768 57.345 0.059 0.000 1.274 155 W CB -0.550 29.077 29.460 0.279 0.000 1.138 155 W HN 0.224 nan 8.180 nan 0.000 0.515 156 L N -0.061 121.262 121.223 0.165 0.000 2.291 156 L HA -0.116 4.222 4.340 -0.004 0.000 0.214 156 L C 1.792 178.646 176.870 -0.025 0.000 1.120 156 L CA 1.124 55.976 54.840 0.020 0.000 0.799 156 L CB -0.624 41.440 42.059 0.008 0.000 0.925 156 L HN 0.064 nan 8.230 nan 0.000 0.446 157 E N -0.151 120.019 120.200 -0.050 0.000 2.502 157 E HA 0.017 4.365 4.350 -0.004 0.000 0.194 157 E C 1.395 177.933 176.600 -0.104 0.000 1.062 157 E CA 0.474 56.822 56.400 -0.086 0.000 0.867 157 E CB 0.227 29.854 29.700 -0.120 0.000 0.888 157 E HN 0.539 nan 8.360 nan 0.000 0.510 158 G N 2.049 110.794 108.800 -0.092 0.000 2.175 158 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.244 158 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.244 158 G C 0.040 174.847 174.900 -0.156 0.000 0.982 158 G CA -0.130 44.918 45.100 -0.087 0.000 0.641 158 G HN 0.157 nan 8.290 nan 0.000 0.527 159 K N 0.941 121.164 120.400 -0.294 0.000 2.412 159 K HA 0.367 4.685 4.320 -0.004 0.000 0.281 159 K C 0.194 176.509 176.600 -0.476 0.000 1.027 159 K CA 0.323 56.336 56.287 -0.457 0.000 0.989 159 K CB 0.426 32.472 32.500 -0.757 0.000 0.935 159 K HN 0.237 nan 8.250 nan 0.000 0.475 160 Q N 3.009 122.639 119.800 -0.284 0.000 2.377 160 Q HA 0.398 4.736 4.340 -0.004 0.000 0.271 160 Q C -2.348 173.654 176.000 0.005 0.000 1.077 160 Q CA -2.137 53.600 55.803 -0.109 0.000 0.820 160 Q CB 1.782 30.513 28.738 -0.011 0.000 1.347 160 Q HN 0.464 nan 8.270 nan 0.000 0.444 161 P HA 0.069 nan 4.420 nan 0.000 0.276 161 P C -0.785 176.578 177.300 0.105 0.000 1.244 161 P CA -0.358 62.856 63.100 0.190 0.000 0.801 161 P CB 0.723 32.531 31.700 0.181 0.000 1.006 162 D N -0.919 119.544 120.400 0.106 0.000 2.357 162 D HA 0.004 4.642 4.640 -0.004 0.000 0.242 162 D C 1.307 177.665 176.300 0.096 0.000 1.153 162 D CA -0.437 53.621 54.000 0.097 0.000 0.918 162 D CB 0.141 41.004 40.800 0.105 0.000 1.181 162 D HN 0.254 nan 8.370 nan 0.000 0.435 163 S N 1.038 116.755 115.700 0.029 0.000 2.461 163 S HA -0.322 4.146 4.470 -0.004 0.000 0.249 163 S C 1.531 176.084 174.600 -0.079 0.000 1.012 163 S CA 0.897 59.072 58.200 -0.041 0.000 0.982 163 S CB -0.505 62.680 63.200 -0.025 0.000 0.764 163 S HN 0.580 nan 8.310 nan 0.000 0.506 164 R N -0.581 119.931 120.500 0.020 0.000 2.200 164 R HA 0.296 4.634 4.340 -0.004 0.000 0.208 164 R C -0.416 175.751 176.300 -0.222 0.000 1.033 164 R CA 0.396 56.458 56.100 -0.063 0.000 1.000 164 R CB 0.017 30.271 30.300 -0.076 0.000 0.906 164 R HN 0.441 nan 8.270 nan 0.000 0.462 165 F N 0.098 119.986 119.950 -0.103 0.000 2.436 165 F HA 0.307 4.832 4.527 -0.004 0.000 0.340 165 F C 0.091 175.781 175.800 -0.184 0.000 1.113 165 F CA -1.045 56.927 58.000 -0.047 0.000 1.022 165 F CB 1.376 40.351 39.000 -0.041 0.000 1.128 165 F HN -0.089 nan 8.300 nan 0.000 0.466 166 H N 0.801 120.004 119.070 0.221 0.000 2.569 166 H HA 0.712 5.266 4.556 -0.004 0.000 0.357 166 H C -0.474 174.940 175.328 0.142 0.000 1.153 166 H CA -1.028 55.146 56.048 0.210 0.000 1.193 166 H CB 1.481 31.401 29.762 0.264 0.000 1.602 166 H HN 0.727 nan 8.280 nan 0.000 0.523 167 A N 1.359 124.333 122.820 0.257 0.000 2.302 167 A HA 0.773 5.090 4.320 -0.004 0.000 0.285 167 A C -0.450 177.103 177.584 -0.051 0.000 1.105 167 A CA -0.053 52.074 52.037 0.148 0.000 0.816 167 A CB 0.208 19.323 19.000 0.192 0.000 1.067 167 A HN 0.818 nan 8.150 nan 0.000 0.489 168 A N 1.301 124.041 122.820 -0.133 0.000 2.408 168 A HA 0.558 4.876 4.320 -0.004 0.000 0.295 168 A C -1.031 176.482 177.584 -0.119 0.000 1.040 168 A CA -0.483 51.373 52.037 -0.302 0.000 0.707 168 A CB 0.906 19.594 19.000 -0.519 0.000 1.235 168 A HN 1.419 nan 8.150 nan 0.000 0.418 169 L N 2.759 123.931 121.223 -0.085 0.000 2.342 169 L HA 0.382 4.719 4.340 -0.004 0.000 0.285 169 L C 0.700 177.609 176.870 0.065 0.000 1.095 169 L CA 0.131 54.943 54.840 -0.047 0.000 0.843 169 L CB 0.092 42.113 42.059 -0.064 0.000 1.201 169 L HN 0.709 nan 8.230 nan 0.000 0.445 170 R N 5.000 125.554 120.500 0.090 0.000 2.298 170 R HA 0.289 4.626 4.340 -0.004 0.000 0.310 170 R C -0.186 176.254 176.300 0.233 0.000 1.068 170 R CA -0.161 56.042 56.100 0.173 0.000 0.957 170 R CB 0.433 30.852 30.300 0.199 0.000 1.003 170 R HN 0.877 nan 8.270 nan 0.000 0.454 171 L N 3.785 125.146 121.223 0.230 0.000 2.959 171 L HA 0.162 4.500 4.340 -0.004 0.000 0.259 171 L C 0.559 177.498 176.870 0.115 0.000 1.185 171 L CA -0.317 54.677 54.840 0.257 0.000 0.998 171 L CB 0.453 42.647 42.059 0.225 0.000 1.337 171 L HN 0.672 nan 8.230 nan 0.000 0.555 172 D N 1.635 122.092 120.400 0.094 0.000 2.154 172 D HA -0.200 4.438 4.640 -0.004 0.000 0.190 172 D C -0.702 175.541 176.300 -0.095 0.000 1.003 172 D CA 1.784 55.803 54.000 0.030 0.000 0.849 172 D CB -1.110 39.733 40.800 0.072 0.000 0.942 172 D HN 0.232 nan 8.370 nan 0.000 0.446 173 P HA -0.103 nan 4.420 nan 0.000 0.216 173 P C 1.581 178.574 177.300 -0.511 0.000 1.150 173 P CA 0.680 63.475 63.100 -0.508 0.000 0.837 173 P CB 0.056 31.165 31.700 -0.985 0.000 0.786 174 L N -1.640 119.264 121.223 -0.531 0.000 2.072 174 L HA -0.081 4.256 4.340 -0.004 0.000 0.205 174 L C 1.920 178.780 176.870 -0.017 0.000 1.079 174 L CA 1.931 56.669 54.840 -0.170 0.000 0.752 174 L CB -1.177 40.914 42.059 0.054 0.000 0.906 174 L HN -0.156 nan 8.230 nan 0.000 0.436 175 L N -0.346 120.862 121.223 -0.026 0.000 2.162 175 L HA 0.019 4.357 4.340 -0.004 0.000 0.205 175 L C 1.967 178.842 176.870 0.009 0.000 1.086 175 L CA 1.165 56.003 54.840 -0.003 0.000 0.778 175 L CB -0.859 41.229 42.059 0.049 0.000 0.928 175 L HN 0.327 nan 8.230 nan 0.000 0.446 176 N N -0.491 118.212 118.700 0.004 0.000 2.356 176 N HA 0.030 4.768 4.740 -0.004 0.000 0.178 176 N C 0.110 175.624 175.510 0.007 0.000 1.075 176 N CA 0.311 53.373 53.050 0.020 0.000 0.889 176 N CB 0.376 38.882 38.487 0.032 0.000 0.999 176 N HN 0.409 nan 8.380 nan 0.000 0.464 177 E N -0.541 119.645 120.200 -0.023 0.000 3.729 177 E HA 0.083 4.430 4.350 -0.004 0.000 0.195 177 E C -0.168 176.406 176.600 -0.045 0.000 1.005 177 E CA -0.259 56.120 56.400 -0.035 0.000 1.356 177 E CB 0.160 29.820 29.700 -0.068 0.000 1.138 177 E HN 0.093 nan 8.360 nan 0.000 0.450 178 Y N 2.193 122.414 120.300 -0.133 0.000 2.165 178 Y HA -0.254 4.294 4.550 -0.004 0.000 0.286 178 Y C 2.019 177.838 175.900 -0.135 0.000 1.155 178 Y CA 1.787 59.800 58.100 -0.146 0.000 1.164 178 Y CB 0.354 38.724 38.460 -0.150 0.000 0.978 178 Y HN 0.098 nan 8.280 nan 0.000 0.513 179 E N 0.093 120.215 120.200 -0.129 0.000 2.171 179 E HA -0.248 4.100 4.350 -0.004 0.000 0.197 179 E C 1.969 178.436 176.600 -0.223 0.000 0.997 179 E CA 1.759 58.045 56.400 -0.189 0.000 0.810 179 E CB -0.198 29.472 29.700 -0.051 0.000 0.738 179 E HN 0.654 nan 8.360 nan 0.000 0.467 180 Q N -0.912 118.801 119.800 -0.145 0.000 2.204 180 Q HA 0.060 4.398 4.340 -0.004 0.000 0.198 180 Q C 2.148 178.064 176.000 -0.141 0.000 0.946 180 Q CA 1.225 56.995 55.803 -0.055 0.000 0.859 180 Q CB -0.136 28.584 28.738 -0.030 0.000 0.946 180 Q HN 0.105 nan 8.270 nan 0.000 0.474 181 T N 1.897 116.301 114.554 -0.251 0.000 2.867 181 T HA -0.139 4.209 4.350 -0.004 0.000 0.268 181 T C 1.553 176.014 174.700 -0.398 0.000 1.057 181 T CA 1.377 63.306 62.100 -0.285 0.000 1.136 181 T CB -0.162 68.523 68.868 -0.304 0.000 0.874 181 T HN 0.415 nan 8.240 nan 0.000 0.466 182 K N 1.064 121.053 120.400 -0.685 0.000 2.113 182 K HA -0.244 4.074 4.320 -0.004 0.000 0.208 182 K C 1.840 178.165 176.600 -0.458 0.000 1.047 182 K CA 1.704 57.550 56.287 -0.736 0.000 0.928 182 K CB -0.581 31.304 32.500 -1.025 0.000 0.716 182 K HN 0.394 nan 8.250 nan 0.000 0.446 183 H N 1.291 120.197 119.070 -0.273 0.000 2.353 183 H HA 0.004 4.558 4.556 -0.004 0.000 0.300 183 H C 2.260 177.421 175.328 -0.279 0.000 1.090 183 H CA 1.614 57.535 56.048 -0.210 0.000 1.327 183 H CB -0.115 29.547 29.762 -0.167 0.000 1.383 183 H HN 0.341 nan 8.280 nan 0.000 0.508 184 R N 0.272 120.603 120.500 -0.282 0.000 2.148 184 R HA -0.016 4.322 4.340 -0.004 0.000 0.227 184 R C 2.584 178.319 176.300 -0.942 0.000 1.103 184 R CA 0.482 56.172 56.100 -0.682 0.000 0.983 184 R CB -0.099 29.749 30.300 -0.753 0.000 0.874 184 R HN 0.217 nan 8.270 nan 0.000 0.451 185 L N 0.980 121.925 121.223 -0.463 0.000 1.976 185 L HA -0.182 4.156 4.340 -0.004 0.000 0.209 185 L C 2.688 179.635 176.870 0.128 0.000 1.071 185 L CA 1.604 56.401 54.840 -0.071 0.000 0.746 185 L CB -0.522 41.525 42.059 -0.021 0.000 0.890 185 L HN 0.232 nan 8.230 nan 0.000 0.432 186 R N -0.144 120.374 120.500 0.030 0.000 2.159 186 R HA -0.203 4.134 4.340 -0.004 0.000 0.237 186 R C 1.455 177.779 176.300 0.040 0.000 1.131 186 R CA 1.941 58.082 56.100 0.068 0.000 0.982 186 R CB -0.761 29.560 30.300 0.035 0.000 0.868 186 R HN 0.319 nan 8.270 nan 0.000 0.453 187 D N -0.157 120.202 120.400 -0.068 0.000 2.219 187 D HA -0.111 4.527 4.640 -0.004 0.000 0.205 187 D C 0.572 176.931 176.300 0.099 0.000 0.970 187 D CA 0.829 54.784 54.000 -0.074 0.000 0.851 187 D CB 0.121 40.765 40.800 -0.260 0.000 0.943 187 D HN 0.343 nan 8.370 nan 0.000 0.488 188 W N -0.271 121.134 121.300 0.175 0.000 3.330 188 W HA 0.455 5.113 4.660 -0.004 0.000 0.348 188 W C 1.333 177.828 176.519 -0.041 0.000 1.205 188 W CA 0.462 57.907 57.345 0.166 0.000 1.841 188 W CB -0.118 29.575 29.460 0.387 0.000 1.084 188 W HN 0.087 nan 8.180 nan 0.000 0.665 189 G N -0.098 108.765 108.800 0.105 0.000 2.176 189 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.232 189 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.232 189 G C -0.415 174.359 174.900 -0.211 0.000 0.986 189 G CA -0.434 44.606 45.100 -0.100 0.000 0.643 189 G HN 0.193 nan 8.290 nan 0.000 0.522 190 Y N 1.573 122.004 120.300 0.218 0.000 2.594 190 Y HA 0.489 5.037 4.550 -0.004 0.000 0.342 190 Y C 0.736 176.709 175.900 0.121 0.000 1.010 190 Y CA -1.067 57.152 58.100 0.198 0.000 1.270 190 Y CB 1.068 39.698 38.460 0.282 0.000 1.125 190 Y HN -0.115 nan 8.280 nan 0.000 0.513 191 K N 3.360 123.868 120.400 0.180 0.000 2.652 191 K HA 0.095 4.412 4.320 -0.004 0.000 0.239 191 K C -0.146 176.519 176.600 0.109 0.000 1.235 191 K CA -0.170 56.186 56.287 0.114 0.000 1.191 191 K CB -1.236 31.306 32.500 0.071 0.000 1.348 191 K HN 0.467 nan 8.250 nan 0.000 0.239 192 V N -0.744 119.246 119.914 0.128 0.000 2.649 192 V HA 0.275 4.392 4.120 -0.004 0.000 0.292 192 V C 0.262 176.403 176.094 0.079 0.000 1.055 192 V CA -1.055 61.316 62.300 0.119 0.000 1.023 192 V CB 0.652 32.594 31.823 0.197 0.000 0.992 192 V HN 0.317 nan 8.190 nan 0.000 0.480 193 N N 2.800 121.543 118.700 0.072 0.000 2.447 193 N HA 0.309 5.046 4.740 -0.004 0.000 0.271 193 N C 0.548 176.108 175.510 0.084 0.000 1.226 193 N CA -0.461 52.625 53.050 0.060 0.000 0.980 193 N CB 0.439 38.951 38.487 0.042 0.000 1.206 193 N HN 0.718 nan 8.380 nan 0.000 0.558 194 D N -0.083 120.356 120.400 0.065 0.000 2.144 194 D HA -0.111 4.526 4.640 -0.004 0.000 0.200 194 D C 0.213 176.590 176.300 0.128 0.000 0.978 194 D CA 1.134 55.174 54.000 0.066 0.000 0.833 194 D CB -0.047 40.783 40.800 0.051 0.000 0.961 194 D HN 0.705 nan 8.370 nan 0.000 0.470 195 E N -0.355 119.920 120.200 0.125 0.000 2.283 195 E HA 0.040 4.388 4.350 -0.004 0.000 0.271 195 E C -0.367 176.372 176.600 0.233 0.000 1.031 195 E CA -0.867 55.631 56.400 0.163 0.000 0.868 195 E CB 1.027 30.791 29.700 0.107 0.000 1.094 195 E HN 0.081 nan 8.360 nan 0.000 0.401 196 W N 5.308 126.636 121.300 0.047 0.000 2.497 196 W HA 0.094 4.752 4.660 -0.004 0.000 0.354 196 W C -1.179 175.355 176.519 0.025 0.000 1.111 196 W CA -0.430 56.936 57.345 0.035 0.000 1.510 196 W CB 0.183 29.647 29.460 0.007 0.000 1.466 196 W HN 0.758 nan 8.180 nan 0.000 0.409 197 N N 1.396 119.921 118.700 -0.291 0.000 3.091 197 N HA 0.153 4.891 4.740 -0.004 0.000 0.329 197 N C 0.561 175.837 175.510 -0.390 0.000 1.430 197 N CA -0.560 52.339 53.050 -0.253 0.000 0.755 197 N CB 0.262 38.686 38.487 -0.105 0.000 1.626 197 N HN 0.109 nan 8.380 nan 0.000 0.614 198 E N -0.441 119.623 120.200 -0.226 0.000 2.130 198 E HA -0.057 4.290 4.350 -0.004 0.000 0.196 198 E C 1.691 178.174 176.600 -0.195 0.000 0.998 198 E CA 2.113 58.396 56.400 -0.196 0.000 0.806 198 E CB -0.956 28.685 29.700 -0.099 0.000 0.738 198 E HN 0.744 nan 8.360 nan 0.000 0.459 199 G N -0.585 108.122 108.800 -0.154 0.000 2.433 199 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.216 199 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.216 199 G C 1.835 176.652 174.900 -0.140 0.000 1.186 199 G CA 1.076 46.113 45.100 -0.104 0.000 0.779 199 G HN 0.341 nan 8.290 nan 0.000 0.543 200 S N 0.621 116.177 115.700 -0.239 0.000 2.368 200 S HA -0.060 4.408 4.470 -0.004 0.000 0.225 200 S C 2.284 176.612 174.600 -0.452 0.000 1.030 200 S CA 0.991 59.025 58.200 -0.277 0.000 0.999 200 S CB -0.248 62.760 63.200 -0.319 0.000 0.844 200 S HN 0.379 nan 8.310 nan 0.000 0.459 201 I N 1.631 121.756 120.570 -0.742 0.000 2.163 201 I HA -0.230 3.938 4.170 -0.004 0.000 0.243 201 I C 2.710 178.732 176.117 -0.158 0.000 1.085 201 I CA 1.121 62.095 61.300 -0.544 0.000 1.347 201 I CB -0.381 37.346 38.000 -0.455 0.000 1.044 201 I HN 0.261 nan 8.210 nan 0.000 0.408 202 Q N 0.431 120.163 119.800 -0.113 0.000 2.124 202 Q HA -0.185 4.153 4.340 -0.004 0.000 0.202 202 Q C 2.119 178.158 176.000 0.066 0.000 0.977 202 Q CA 1.303 57.102 55.803 -0.008 0.000 0.850 202 Q CB -0.333 28.402 28.738 -0.006 0.000 0.901 202 Q HN 0.512 nan 8.270 nan 0.000 0.429 203 E N 0.123 120.371 120.200 0.080 0.000 2.072 203 E HA -0.083 4.264 4.350 -0.004 0.000 0.191 203 E C 2.235 178.969 176.600 0.224 0.000 0.985 203 E CA 0.648 57.172 56.400 0.207 0.000 0.801 203 E CB -0.124 29.710 29.700 0.224 0.000 0.750 203 E HN 0.125 nan 8.360 nan 0.000 0.452 204 V N 1.714 121.728 119.914 0.168 0.000 2.407 204 V HA -0.246 3.871 4.120 -0.004 0.000 0.248 204 V C 2.219 178.433 176.094 0.200 0.000 1.055 204 V CA 1.705 64.127 62.300 0.204 0.000 1.049 204 V CB -0.371 31.612 31.823 0.267 0.000 0.662 204 V HN 0.219 nan 8.190 nan 0.000 0.455 205 K N -0.287 120.198 120.400 0.142 0.000 2.097 205 K HA -0.163 4.154 4.320 -0.004 0.000 0.205 205 K C 2.415 179.081 176.600 0.109 0.000 1.050 205 K CA 1.267 57.618 56.287 0.106 0.000 0.938 205 K CB -0.235 32.311 32.500 0.077 0.000 0.718 205 K HN 0.281 nan 8.250 nan 0.000 0.442 206 R N 0.290 120.881 120.500 0.153 0.000 2.081 206 R HA -0.151 4.186 4.340 -0.004 0.000 0.235 206 R C 2.222 178.619 176.300 0.161 0.000 1.131 206 R CA 1.476 57.691 56.100 0.193 0.000 0.960 206 R CB -0.297 30.188 30.300 0.309 0.000 0.856 206 R HN 0.165 nan 8.270 nan 0.000 0.436 207 F N 1.378 121.240 119.950 -0.146 0.000 2.069 207 F HA -0.234 4.291 4.527 -0.004 0.000 0.298 207 F C 1.841 177.628 175.800 -0.022 0.000 1.113 207 F CA 1.623 59.346 58.000 -0.462 0.000 1.214 207 F CB -0.363 38.282 39.000 -0.592 0.000 0.978 207 F HN -0.029 nan 8.300 nan 0.000 0.474 208 L N -0.497 120.766 121.223 0.066 0.000 2.017 208 L HA -0.250 4.088 4.340 -0.004 0.000 0.208 208 L C 2.380 179.176 176.870 -0.122 0.000 1.073 208 L CA 1.925 56.750 54.840 -0.026 0.000 0.745 208 L CB -1.314 40.766 42.059 0.035 0.000 0.894 208 L HN 0.176 nan 8.230 nan 0.000 0.432 209 T N -0.998 113.497 114.554 -0.099 0.000 2.746 209 T HA -0.169 4.179 4.350 -0.004 0.000 0.267 209 T C 1.458 176.097 174.700 -0.102 0.000 1.039 209 T CA 1.438 63.466 62.100 -0.120 0.000 1.142 209 T CB -0.256 68.605 68.868 -0.013 0.000 0.866 209 T HN 0.313 nan 8.240 nan 0.000 0.444 210 D N 0.173 120.504 120.400 -0.115 0.000 2.123 210 D HA -0.083 4.554 4.640 -0.004 0.000 0.196 210 D C 1.681 177.749 176.300 -0.386 0.000 0.992 210 D CA 0.977 54.848 54.000 -0.215 0.000 0.833 210 D CB -0.322 40.361 40.800 -0.196 0.000 0.954 210 D HN 0.554 nan 8.370 nan 0.000 0.455 211 W N 0.851 121.922 121.300 -0.382 0.000 2.467 211 W HA 0.136 4.794 4.660 -0.004 0.000 0.275 211 W C 2.332 178.653 176.519 -0.330 0.000 1.239 211 W CA -0.037 57.048 57.345 -0.432 0.000 1.266 211 W CB -0.243 28.835 29.460 -0.638 0.000 1.112 211 W HN -0.077 nan 8.180 nan 0.000 0.576 212 I N -0.016 120.506 120.570 -0.079 0.000 2.252 212 I HA -0.261 3.907 4.170 -0.004 0.000 0.245 212 I C 2.428 178.514 176.117 -0.052 0.000 1.102 212 I CA 1.497 62.747 61.300 -0.084 0.000 1.385 212 I CB -0.394 37.509 38.000 -0.162 0.000 1.064 212 I HN 0.026 nan 8.210 nan 0.000 0.414 213 E N 1.056 121.216 120.200 -0.066 0.000 2.106 213 E HA -0.252 4.096 4.350 -0.004 0.000 0.192 213 E C 2.361 178.919 176.600 -0.070 0.000 0.984 213 E CA 0.921 57.295 56.400 -0.043 0.000 0.806 213 E CB 0.085 29.754 29.700 -0.051 0.000 0.750 213 E HN 0.286 nan 8.360 nan 0.000 0.458 214 R N -0.548 119.857 120.500 -0.159 0.000 2.119 214 R HA 0.025 4.363 4.340 -0.004 0.000 0.222 214 R C 2.013 178.283 176.300 -0.050 0.000 1.088 214 R CA 1.011 57.020 56.100 -0.152 0.000 0.984 214 R CB 0.140 30.192 30.300 -0.414 0.000 0.884 214 R HN 0.236 nan 8.270 nan 0.000 0.447 215 M N -0.691 118.818 119.600 -0.151 0.000 2.567 215 M HA 0.049 4.527 4.480 -0.004 0.000 0.261 215 M C -0.153 176.148 176.300 0.001 0.000 1.180 215 M CA 0.192 55.351 55.300 -0.235 0.000 1.143 215 M CB 0.533 32.836 32.600 -0.495 0.000 1.319 215 M HN -0.029 nan 8.290 nan 0.000 0.490 216 D N 2.038 122.444 120.400 0.010 0.000 2.735 216 D HA -0.094 4.543 4.640 -0.004 0.000 0.235 216 D C -2.325 174.015 176.300 0.066 0.000 1.175 216 D CA 0.117 54.151 54.000 0.058 0.000 0.683 216 D CB -0.184 40.674 40.800 0.096 0.000 1.008 216 D HN 0.178 nan 8.370 nan 0.000 0.416 217 P HA 0.080 nan 4.420 nan 0.000 0.274 217 P C 1.357 178.655 177.300 -0.004 0.000 1.231 217 P CA -0.292 62.795 63.100 -0.021 0.000 0.790 217 P CB 1.424 33.073 31.700 -0.084 0.000 0.951 218 V N -0.381 119.502 119.914 -0.051 0.000 3.041 218 V HA 0.034 4.151 4.120 -0.004 0.000 0.260 218 V C 0.438 176.548 176.094 0.027 0.000 1.105 218 V CA 1.015 63.314 62.300 -0.002 0.000 1.125 218 V CB -1.953 29.898 31.823 0.046 0.000 0.730 218 V HN 0.672 nan 8.190 nan 0.000 0.479 219 Y N -3.561 116.765 120.300 0.044 0.000 2.732 219 Y HA 0.736 5.284 4.550 -0.004 0.000 0.342 219 Y C -1.119 174.802 175.900 0.035 0.000 1.203 219 Y CA -2.552 55.562 58.100 0.023 0.000 1.092 219 Y CB 0.657 39.129 38.460 0.019 0.000 1.345 219 Y HN -0.045 nan 8.280 nan 0.000 0.458 220 M N 2.266 122.077 119.600 0.352 0.000 2.404 220 M HA 0.865 5.342 4.480 -0.004 0.000 0.338 220 M C -0.485 176.077 176.300 0.436 0.000 1.150 220 M CA -0.730 54.738 55.300 0.280 0.000 1.016 220 M CB 2.068 34.754 32.600 0.143 0.000 1.672 220 M HN 0.945 nan 8.290 nan 0.000 0.448 221 A N 2.123 125.150 122.820 0.346 0.000 2.566 221 A HA 0.955 5.272 4.320 -0.004 0.000 0.292 221 A C -1.686 176.008 177.584 0.184 0.000 1.112 221 A CA -0.756 51.420 52.037 0.232 0.000 0.707 221 A CB 2.137 21.241 19.000 0.174 0.000 1.302 221 A HN 0.664 nan 8.150 nan 0.000 0.409 222 V N 0.524 120.463 119.914 0.042 0.000 3.077 222 V HA 0.714 4.831 4.120 -0.004 0.000 0.299 222 V C -0.682 175.361 176.094 -0.085 0.000 1.276 222 V CA 0.169 62.492 62.300 0.037 0.000 0.993 222 V CB 2.545 34.437 31.823 0.116 0.000 1.076 222 V HN 1.772 nan 8.190 nan 0.000 0.434 223 S N 6.318 122.017 115.700 -0.000 0.000 2.489 223 S HA 0.881 5.348 4.470 -0.004 0.000 0.291 223 S C -0.909 173.705 174.600 0.024 0.000 1.151 223 S CA -0.662 57.559 58.200 0.035 0.000 1.082 223 S CB 1.333 64.672 63.200 0.232 0.000 1.019 223 S HN 0.729 nan 8.310 nan 0.000 0.492 224 L N 3.003 124.217 121.223 -0.016 0.000 2.341 224 L HA 0.672 5.009 4.340 -0.004 0.000 0.267 224 L C -2.326 174.586 176.870 0.071 0.000 1.009 224 L CA -2.675 52.136 54.840 -0.048 0.000 0.819 224 L CB 2.423 44.263 42.059 -0.366 0.000 1.323 224 L HN 0.485 nan 8.230 nan 0.000 0.425 225 P HA 0.214 nan 4.420 nan 0.000 0.276 225 P C -2.464 174.905 177.300 0.115 0.000 1.261 225 P CA -1.616 61.547 63.100 0.106 0.000 0.800 225 P CB 0.530 32.293 31.700 0.106 0.000 1.066 226 P HA -0.106 nan 4.420 nan 0.000 0.219 226 P C 1.282 178.627 177.300 0.075 0.000 1.146 226 P CA 1.915 65.041 63.100 0.045 0.000 0.808 226 P CB -0.580 31.108 31.700 -0.020 0.000 0.779 227 T N -5.032 109.573 114.554 0.085 0.000 3.129 227 T HA 0.040 4.388 4.350 -0.004 0.000 0.251 227 T C 0.392 175.155 174.700 0.106 0.000 1.117 227 T CA -0.465 61.677 62.100 0.070 0.000 1.034 227 T CB -1.170 67.726 68.868 0.047 0.000 0.968 227 T HN -0.128 nan 8.240 nan 0.000 0.526 228 F N 4.317 124.278 119.950 0.018 0.000 2.623 228 F HA 0.351 4.876 4.527 -0.004 0.000 0.383 228 F C 0.415 176.235 175.800 0.034 0.000 1.077 228 F CA -0.311 57.708 58.000 0.032 0.000 1.268 228 F CB 0.231 39.252 39.000 0.035 0.000 1.053 228 F HN 0.346 nan 8.300 nan 0.000 0.571 229 S N 6.091 121.291 115.700 -0.832 0.000 2.579 229 S HA 0.784 5.252 4.470 -0.004 0.000 0.272 229 S C -1.403 172.747 174.600 -0.750 0.000 1.141 229 S CA -0.842 56.943 58.200 -0.693 0.000 0.843 229 S CB 2.026 65.040 63.200 -0.310 0.000 1.122 229 S HN 0.829 nan 8.310 nan 0.000 0.468 230 F N 1.111 120.678 119.950 -0.638 0.000 2.635 230 F HA 0.641 5.166 4.527 -0.004 0.000 0.314 230 F C -3.029 172.492 175.800 -0.465 0.000 1.119 230 F CA -1.287 56.443 58.000 -0.450 0.000 1.000 230 F CB 1.661 40.465 39.000 -0.325 0.000 1.278 230 F HN 0.533 nan 8.300 nan 0.000 0.446 231 P HA 0.283 nan 4.420 nan 0.000 0.271 231 P C -1.667 175.210 177.300 -0.706 0.000 1.244 231 P CA -0.034 62.267 63.100 -1.330 0.000 0.793 231 P CB 0.641 31.810 31.700 -0.884 0.000 0.984 232 E N 0.081 119.930 120.200 -0.585 0.000 2.388 232 E HA 0.106 4.454 4.350 -0.004 0.000 0.289 232 E C -1.156 175.299 176.600 -0.243 0.000 0.944 232 E CA -0.475 55.731 56.400 -0.323 0.000 0.792 232 E CB 0.963 30.517 29.700 -0.243 0.000 1.239 232 E HN 0.187 nan 8.360 nan 0.000 0.412 233 E N 2.321 122.414 120.200 -0.178 0.000 1.814 233 E HA 0.219 4.567 4.350 -0.004 0.000 0.264 233 E C -0.975 175.549 176.600 -0.127 0.000 1.179 233 E CA 0.188 56.504 56.400 -0.141 0.000 0.972 233 E CB 0.494 30.133 29.700 -0.101 0.000 1.077 233 E HN 0.514 nan 8.360 nan 0.000 0.417 234 S N 0.896 116.503 115.700 -0.157 0.000 2.636 234 S HA 0.284 4.752 4.470 -0.004 0.000 0.268 234 S C 0.672 175.131 174.600 -0.235 0.000 1.159 234 S CA -0.853 57.261 58.200 -0.144 0.000 0.815 234 S CB 0.724 63.868 63.200 -0.092 0.000 1.130 234 S HN 0.306 nan 8.310 nan 0.000 0.471 235 N N 0.615 119.173 118.700 -0.236 0.000 2.043 235 N HA -0.143 4.594 4.740 -0.004 0.000 0.193 235 N C 2.018 177.295 175.510 -0.389 0.000 1.037 235 N CA 1.316 54.120 53.050 -0.410 0.000 0.851 235 N CB -0.261 38.089 38.487 -0.229 0.000 1.027 235 N HN 0.590 nan 8.380 nan 0.000 0.422 236 R N 0.854 121.253 120.500 -0.168 0.000 2.083 236 R HA -0.121 4.216 4.340 -0.004 0.000 0.237 236 R C 2.271 178.576 176.300 0.009 0.000 1.137 236 R CA 1.767 57.837 56.100 -0.049 0.000 0.951 236 R CB -0.540 29.814 30.300 0.090 0.000 0.851 236 R HN 0.262 nan 8.270 nan 0.000 0.434 237 G N 0.532 109.325 108.800 -0.012 0.000 2.418 237 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.217 237 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.217 237 G C 1.486 176.365 174.900 -0.035 0.000 1.158 237 G CA 0.561 45.669 45.100 0.013 0.000 0.771 237 G HN 0.328 nan 8.290 nan 0.000 0.545 238 R N -0.226 120.138 120.500 -0.227 0.000 2.092 238 R HA 0.128 4.465 4.340 -0.004 0.000 0.231 238 R C 2.577 178.750 176.300 -0.211 0.000 1.119 238 R CA 0.857 56.790 56.100 -0.279 0.000 0.970 238 R CB -0.314 29.574 30.300 -0.687 0.000 0.864 238 R HN 0.383 nan 8.270 nan 0.000 0.440 239 I N 0.565 120.907 120.570 -0.379 0.000 2.252 239 I HA -0.247 3.921 4.170 -0.004 0.000 0.245 239 I C 2.220 178.323 176.117 -0.023 0.000 1.102 239 I CA 1.255 62.428 61.300 -0.212 0.000 1.385 239 I CB -0.198 37.596 38.000 -0.343 0.000 1.064 239 I HN 0.117 nan 8.210 nan 0.000 0.414 240 I N 0.407 120.986 120.570 0.015 0.000 2.252 240 I HA -0.283 3.884 4.170 -0.004 0.000 0.245 240 I C 2.832 178.979 176.117 0.049 0.000 1.102 240 I CA 1.270 62.571 61.300 0.002 0.000 1.385 240 I CB -0.392 37.684 38.000 0.127 0.000 1.064 240 I HN 0.215 nan 8.210 nan 0.000 0.414 241 R N 1.023 121.670 120.500 0.245 0.000 2.061 241 R HA -0.167 4.171 4.340 -0.004 0.000 0.230 241 R C 1.714 178.135 176.300 0.201 0.000 1.140 241 R CA 1.996 58.267 56.100 0.285 0.000 0.940 241 R CB -0.138 30.359 30.300 0.329 0.000 0.839 241 R HN 0.270 nan 8.270 nan 0.000 0.429 242 D N -0.692 119.841 120.400 0.223 0.000 2.277 242 D HA -0.041 4.597 4.640 -0.004 0.000 0.208 242 D C 1.520 177.929 176.300 0.181 0.000 0.962 242 D CA 0.860 55.003 54.000 0.238 0.000 0.865 242 D CB 0.264 41.294 40.800 0.383 0.000 0.939 242 D HN 0.344 nan 8.370 nan 0.000 0.510 243 C N -0.411 118.980 119.300 0.153 0.000 2.605 243 C HA 0.198 4.655 4.460 -0.004 0.000 0.364 243 C C 2.366 177.357 174.990 0.001 0.000 1.656 243 C CA -0.471 58.606 59.018 0.099 0.000 2.400 243 C CB -0.415 27.420 27.740 0.159 0.000 2.132 243 C HN 0.198 nan 8.230 nan 0.000 0.668 244 L N 1.796 122.977 121.223 -0.070 0.000 1.970 244 L HA -0.114 4.224 4.340 -0.004 0.000 0.212 244 L C 2.232 178.945 176.870 -0.260 0.000 1.071 244 L CA 2.202 56.913 54.840 -0.216 0.000 0.751 244 L CB -1.190 40.635 42.059 -0.391 0.000 0.889 244 L HN 0.424 nan 8.230 nan 0.000 0.432 245 L N -0.287 120.778 121.223 -0.262 0.000 2.017 245 L HA -0.180 4.157 4.340 -0.004 0.000 0.208 245 L C -0.059 176.751 176.870 -0.100 0.000 1.073 245 L CA 1.326 56.014 54.840 -0.254 0.000 0.745 245 L CB -1.909 39.921 42.059 -0.382 0.000 0.894 245 L HN 0.245 nan 8.230 nan 0.000 0.432 246 P HA -0.130 nan 4.420 nan 0.000 0.215 246 P C 1.983 179.302 177.300 0.031 0.000 1.157 246 P CA 1.140 64.265 63.100 0.041 0.000 0.863 246 P CB 0.078 31.818 31.700 0.066 0.000 0.787 247 V N 0.139 120.053 119.914 -0.000 0.000 2.343 247 V HA -0.257 3.861 4.120 -0.004 0.000 0.247 247 V C 2.444 178.531 176.094 -0.012 0.000 1.051 247 V CA 2.287 64.583 62.300 -0.007 0.000 1.036 247 V CB -1.726 30.042 31.823 -0.091 0.000 0.654 247 V HN 0.095 nan 8.190 nan 0.000 0.451 248 A N -0.719 122.052 122.820 -0.082 0.000 1.933 248 A HA -0.259 4.059 4.320 -0.004 0.000 0.218 248 A C 2.294 179.858 177.584 -0.033 0.000 1.175 248 A CA 1.935 53.918 52.037 -0.089 0.000 0.628 248 A CB -0.449 18.440 19.000 -0.186 0.000 0.814 248 A HN 0.622 nan 8.150 nan 0.000 0.444 249 E N -0.163 120.026 120.200 -0.019 0.000 2.047 249 E HA -0.218 4.129 4.350 -0.004 0.000 0.191 249 E C 2.093 178.714 176.600 0.035 0.000 0.987 249 E CA 1.368 57.770 56.400 0.004 0.000 0.799 249 E CB -0.141 29.580 29.700 0.035 0.000 0.752 249 E HN 0.618 nan 8.360 nan 0.000 0.449 250 K N -0.346 120.105 120.400 0.085 0.000 2.032 250 K HA -0.193 4.124 4.320 -0.004 0.000 0.209 250 K C 1.502 178.123 176.600 0.034 0.000 1.048 250 K CA 1.800 58.135 56.287 0.081 0.000 0.927 250 K CB -0.114 32.476 32.500 0.149 0.000 0.712 250 K HN 0.217 nan 8.250 nan 0.000 0.441 251 H N -0.196 118.855 119.070 -0.031 0.000 2.539 251 H HA 0.146 4.700 4.556 -0.004 0.000 0.269 251 H C -0.098 175.203 175.328 -0.044 0.000 0.980 251 H CA 0.476 56.506 56.048 -0.031 0.000 1.152 251 H CB -0.189 29.557 29.762 -0.028 0.000 1.407 251 H HN 0.376 nan 8.280 nan 0.000 0.564 252 N N 0.764 119.490 118.700 0.043 0.000 2.727 252 N HA -0.165 4.572 4.740 -0.004 0.000 0.249 252 N C -0.985 174.500 175.510 -0.042 0.000 1.048 252 N CA -0.280 52.753 53.050 -0.028 0.000 0.714 252 N CB -0.621 37.838 38.487 -0.047 0.000 0.959 252 N HN 0.125 nan 8.380 nan 0.000 0.544 253 I N 1.001 121.559 120.570 -0.021 0.000 2.359 253 I HA 0.399 4.567 4.170 -0.004 0.000 0.294 253 I C -1.913 174.175 176.117 -0.049 0.000 0.987 253 I CA -2.099 59.191 61.300 -0.017 0.000 1.225 253 I CB 0.968 38.976 38.000 0.014 0.000 1.366 253 I HN -0.021 nan 8.210 nan 0.000 0.466 254 P HA 0.105 nan 4.420 nan 0.000 0.272 254 P C -0.753 176.598 177.300 0.084 0.000 1.230 254 P CA -0.105 62.980 63.100 -0.026 0.000 0.788 254 P CB 0.463 32.204 31.700 0.068 0.000 0.949 255 F N 2.148 121.968 119.950 -0.216 0.000 2.388 255 F HA 0.622 5.147 4.527 -0.004 0.000 0.358 255 F C -0.627 175.121 175.800 -0.087 0.000 1.122 255 F CA -1.819 56.088 58.000 -0.155 0.000 1.056 255 F CB 0.195 39.044 39.000 -0.252 0.000 1.155 255 F HN 0.281 nan 8.300 nan 0.000 0.461 256 A N 8.245 130.954 122.820 -0.185 0.000 2.260 256 A HA 0.706 5.024 4.320 -0.004 0.000 0.308 256 A C -0.664 176.566 177.584 -0.590 0.000 1.254 256 A CA -0.594 51.181 52.037 -0.437 0.000 0.874 256 A CB 0.208 18.785 19.000 -0.706 0.000 1.153 256 A HN 0.790 nan 8.150 nan 0.000 0.527 257 M N 3.724 122.986 119.600 -0.564 0.000 2.181 257 M HA 0.409 4.887 4.480 -0.004 0.000 0.323 257 M C -0.785 175.242 176.300 -0.455 0.000 1.004 257 M CA 0.179 55.123 55.300 -0.594 0.000 0.941 257 M CB 1.703 33.909 32.600 -0.657 0.000 1.579 257 M HN 0.591 nan 8.290 nan 0.000 0.427 258 M N 5.543 124.864 119.600 -0.466 0.000 2.060 258 M HA 0.507 4.984 4.480 -0.004 0.000 0.342 258 M C -0.988 175.188 176.300 -0.206 0.000 1.031 258 M CA -0.263 54.661 55.300 -0.626 0.000 0.981 258 M CB 0.316 32.278 32.600 -1.063 0.000 1.376 258 M HN 0.621 nan 8.290 nan 0.000 0.397 259 I N 1.472 122.008 120.570 -0.057 0.000 2.385 259 I HA 0.605 4.772 4.170 -0.004 0.000 0.294 259 I C 1.061 177.321 176.117 0.239 0.000 0.988 259 I CA -0.044 61.298 61.300 0.070 0.000 1.265 259 I CB 1.619 39.605 38.000 -0.023 0.000 1.388 259 I HN 0.986 nan 8.210 nan 0.000 0.480 260 G N 3.981 112.883 108.800 0.170 0.000 2.260 260 G HA2 -0.187 3.770 3.960 -0.004 0.000 0.179 260 G HA3 -0.187 3.770 3.960 -0.004 0.000 0.179 260 G C -0.151 174.737 174.900 -0.021 0.000 1.002 260 G CA -0.233 44.908 45.100 0.068 0.000 0.677 260 G HN 0.503 nan 8.290 nan 0.000 0.486 261 V N 1.573 121.528 119.914 0.069 0.000 2.488 261 V HA 0.641 4.758 4.120 -0.004 0.000 0.277 261 V C 0.396 176.504 176.094 0.023 0.000 1.046 261 V CA -0.144 62.150 62.300 -0.009 0.000 0.986 261 V CB 1.341 33.273 31.823 0.182 0.000 0.989 261 V HN 0.246 nan 8.190 nan 0.000 0.475 262 K N 6.602 126.986 120.400 -0.026 0.000 2.347 262 K HA 0.354 4.672 4.320 -0.004 0.000 0.262 262 K C -0.274 176.385 176.600 0.099 0.000 1.052 262 K CA -0.735 55.578 56.287 0.044 0.000 0.946 262 K CB 0.378 32.906 32.500 0.047 0.000 1.220 262 K HN 0.579 nan 8.250 nan 0.000 0.450 263 K N 3.063 123.531 120.400 0.112 0.000 2.448 263 K HA 0.001 4.319 4.320 -0.004 0.000 0.278 263 K C -0.039 176.630 176.600 0.116 0.000 1.009 263 K CA 0.186 56.550 56.287 0.130 0.000 0.995 263 K CB 0.394 32.968 32.500 0.123 0.000 0.917 263 K HN 0.611 nan 8.250 nan 0.000 0.481 264 R N -0.040 120.535 120.500 0.125 0.000 3.251 264 R HA -0.170 4.167 4.340 -0.004 0.000 0.249 264 R C 1.091 177.453 176.300 0.103 0.000 0.949 264 R CA 0.542 56.711 56.100 0.114 0.000 0.645 264 R CB -2.274 28.082 30.300 0.094 0.000 1.065 264 R HN 0.587 nan 8.270 nan 0.000 0.452 265 V N -3.366 116.610 119.914 0.103 0.000 3.041 265 V HA -0.011 4.107 4.120 -0.004 0.000 0.260 265 V C 0.861 176.987 176.094 0.054 0.000 1.105 265 V CA 1.361 63.689 62.300 0.047 0.000 1.125 265 V CB -0.100 31.717 31.823 -0.011 0.000 0.730 265 V HN 0.500 nan 8.190 nan 0.000 0.479 266 H N 0.599 119.666 119.070 -0.005 0.000 2.607 266 H HA 0.460 5.014 4.556 -0.004 0.000 0.248 266 H C -2.411 172.947 175.328 0.050 0.000 1.355 266 H CA -2.604 53.445 56.048 0.001 0.000 1.524 266 H CB 1.694 31.444 29.762 -0.021 0.000 1.563 266 H HN 0.119 nan 8.280 nan 0.000 0.509 267 P HA -0.193 nan 4.420 nan 0.000 0.215 267 P C 1.436 178.826 177.300 0.150 0.000 1.163 267 P CA 2.401 65.601 63.100 0.166 0.000 0.894 267 P CB 0.189 31.969 31.700 0.133 0.000 0.791 268 A N -0.731 122.207 122.820 0.196 0.000 1.986 268 A HA -0.191 4.127 4.320 -0.004 0.000 0.220 268 A C 2.066 179.788 177.584 0.230 0.000 1.171 268 A CA 1.493 53.642 52.037 0.187 0.000 0.640 268 A CB -1.698 17.425 19.000 0.205 0.000 0.811 268 A HN 0.176 nan 8.150 nan 0.000 0.451 269 L N -1.183 120.022 121.223 -0.030 0.000 2.610 269 L HA 0.125 4.463 4.340 -0.004 0.000 0.232 269 L C 1.832 178.889 176.870 0.311 0.000 1.149 269 L CA 0.200 55.095 54.840 0.091 0.000 0.872 269 L CB -1.107 40.840 42.059 -0.187 0.000 0.992 269 L HN 0.669 nan 8.230 nan 0.000 0.447 270 G N 0.991 109.910 108.800 0.199 0.000 2.611 270 G HA2 -0.405 3.552 3.960 -0.004 0.000 0.301 270 G HA3 -0.405 3.552 3.960 -0.004 0.000 0.301 270 G C 0.477 175.428 174.900 0.085 0.000 1.233 270 G CA 0.474 45.629 45.100 0.090 0.000 0.993 270 G HN 0.320 nan 8.290 nan 0.000 0.553 271 D N 1.271 121.701 120.400 0.050 0.000 2.384 271 D HA 0.199 4.836 4.640 -0.004 0.000 0.222 271 D C 2.286 178.476 176.300 -0.183 0.000 0.976 271 D CA 1.470 55.413 54.000 -0.094 0.000 0.915 271 D CB -0.434 40.269 40.800 -0.162 0.000 0.896 271 D HN 0.809 nan 8.370 nan 0.000 0.523 272 A N 0.052 122.919 122.820 0.078 0.000 2.275 272 A HA 0.331 4.649 4.320 -0.004 0.000 0.212 272 A C 1.930 179.603 177.584 0.149 0.000 1.201 272 A CA 0.472 52.613 52.037 0.173 0.000 0.843 272 A CB 0.116 19.241 19.000 0.209 0.000 0.873 272 A HN 0.195 nan 8.150 nan 0.000 0.492 273 G N -0.281 108.592 108.800 0.122 0.000 3.448 273 G HA2 0.300 4.257 3.960 -0.004 0.000 0.261 273 G HA3 0.300 4.257 3.960 -0.004 0.000 0.261 273 G C -0.601 174.396 174.900 0.161 0.000 1.173 273 G CA -0.195 44.980 45.100 0.126 0.000 0.835 273 G HN 0.256 nan 8.290 nan 0.000 0.534 274 D N 0.012 120.540 120.400 0.213 0.000 2.210 274 D HA 0.502 5.140 4.640 -0.004 0.000 0.249 274 D C -0.689 175.703 176.300 0.152 0.000 1.062 274 D CA -0.337 53.782 54.000 0.199 0.000 0.891 274 D CB 2.046 43.025 40.800 0.298 0.000 1.186 274 D HN -0.009 nan 8.370 nan 0.000 0.432 275 F N 1.237 121.113 119.950 -0.125 0.000 2.671 275 F HA 0.652 5.177 4.527 -0.004 0.000 0.373 275 F C -0.838 174.789 175.800 -0.289 0.000 1.122 275 F CA -1.241 56.601 58.000 -0.263 0.000 1.082 275 F CB 1.124 40.011 39.000 -0.189 0.000 1.399 275 F HN 0.089 nan 8.300 nan 0.000 0.509 276 V N 0.493 119.676 119.914 -1.218 0.000 3.040 276 V HA 0.946 5.064 4.120 -0.004 0.000 0.312 276 V C -0.840 174.683 176.094 -0.953 0.000 1.115 276 V CA -0.026 61.739 62.300 -0.890 0.000 0.998 276 V CB 1.794 33.191 31.823 -0.710 0.000 1.042 276 V HN 1.109 nan 8.190 nan 0.000 0.433 277 G N 2.673 111.184 108.800 -0.481 0.000 2.720 277 G HA2 0.446 4.404 3.960 -0.004 0.000 0.295 277 G HA3 0.446 4.404 3.960 -0.004 0.000 0.295 277 G C -1.699 173.093 174.900 -0.180 0.000 1.437 277 G CA -0.816 44.090 45.100 -0.325 0.000 0.886 277 G HN 0.859 nan 8.290 nan 0.000 0.509 278 K N 0.361 120.682 120.400 -0.131 0.000 2.298 278 K HA 0.622 4.940 4.320 -0.004 0.000 0.280 278 K C 0.233 176.813 176.600 -0.035 0.000 1.032 278 K CA -0.199 56.044 56.287 -0.074 0.000 0.958 278 K CB 0.941 33.404 32.500 -0.062 0.000 0.978 278 K HN 0.651 nan 8.250 nan 0.000 0.472 279 A N 2.360 125.177 122.820 -0.005 0.000 2.322 279 A HA 0.373 4.691 4.320 -0.004 0.000 0.327 279 A C -0.619 176.980 177.584 0.025 0.000 1.134 279 A CA -0.667 51.386 52.037 0.028 0.000 0.831 279 A CB 1.500 20.543 19.000 0.071 0.000 1.288 279 A HN 0.710 nan 8.150 nan 0.000 0.472 280 S N 0.201 115.919 115.700 0.030 0.000 2.584 280 S HA 0.347 4.815 4.470 -0.004 0.000 0.273 280 S C 0.868 175.488 174.600 0.033 0.000 1.311 280 S CA -0.509 57.702 58.200 0.017 0.000 1.034 280 S CB 0.198 63.397 63.200 -0.002 0.000 0.939 280 S HN 0.505 nan 8.310 nan 0.000 0.513 281 M N 2.582 122.198 119.600 0.027 0.000 2.541 281 M HA 0.092 4.570 4.480 -0.004 0.000 0.252 281 M C 0.865 177.185 176.300 0.032 0.000 1.125 281 M CA 0.413 55.733 55.300 0.033 0.000 1.091 281 M CB -1.448 31.169 32.600 0.029 0.000 1.420 281 M HN 0.596 nan 8.290 nan 0.000 0.486 282 D N 1.122 121.535 120.400 0.022 0.000 2.133 282 D HA -0.151 4.487 4.640 -0.004 0.000 0.192 282 D C 2.074 178.396 176.300 0.037 0.000 1.001 282 D CA 1.878 55.893 54.000 0.025 0.000 0.844 282 D CB -0.566 40.234 40.800 -0.001 0.000 0.944 282 D HN 0.442 nan 8.370 nan 0.000 0.447 283 G N 0.277 109.071 108.800 -0.009 0.000 2.418 283 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.217 283 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.217 283 G C 1.828 176.775 174.900 0.078 0.000 1.158 283 G CA 0.864 45.958 45.100 -0.011 0.000 0.771 283 G HN 0.271 nan 8.290 nan 0.000 0.545 284 V N 0.669 120.618 119.914 0.058 0.000 2.358 284 V HA -0.137 3.981 4.120 -0.004 0.000 0.246 284 V C 2.551 178.545 176.094 -0.166 0.000 1.047 284 V CA 2.074 64.337 62.300 -0.061 0.000 1.035 284 V CB -0.347 31.450 31.823 -0.044 0.000 0.658 284 V HN 0.550 nan 8.190 nan 0.000 0.452 285 E N -0.196 119.960 120.200 -0.073 0.000 2.058 285 E HA -0.315 4.033 4.350 -0.004 0.000 0.194 285 E C 2.324 178.826 176.600 -0.164 0.000 0.997 285 E CA 1.597 57.935 56.400 -0.104 0.000 0.801 285 E CB -0.273 29.453 29.700 0.043 0.000 0.746 285 E HN 0.744 nan 8.360 nan 0.000 0.450 286 H N 0.941 119.958 119.070 -0.089 0.000 2.321 286 H HA -0.116 4.438 4.556 -0.004 0.000 0.300 286 H C 2.343 177.657 175.328 -0.023 0.000 1.087 286 H CA 1.637 57.679 56.048 -0.011 0.000 1.319 286 H CB -0.248 29.583 29.762 0.114 0.000 1.379 286 H HN 0.216 nan 8.280 nan 0.000 0.501 287 L N 0.290 121.553 121.223 0.067 0.000 2.012 287 L HA -0.232 4.106 4.340 -0.004 0.000 0.210 287 L C 3.049 179.722 176.870 -0.328 0.000 1.073 287 L CA 1.070 55.851 54.840 -0.099 0.000 0.748 287 L CB -0.482 41.251 42.059 -0.543 0.000 0.891 287 L HN 0.228 nan 8.230 nan 0.000 0.431 288 L N -0.698 120.134 121.223 -0.653 0.000 2.042 288 L HA -0.245 4.093 4.340 -0.004 0.000 0.210 288 L C 2.837 179.324 176.870 -0.639 0.000 1.076 288 L CA 1.411 55.816 54.840 -0.724 0.000 0.749 288 L CB -0.531 40.867 42.059 -1.102 0.000 0.893 288 L HN 0.277 nan 8.230 nan 0.000 0.432 289 R N 0.031 120.104 120.500 -0.711 0.000 2.062 289 R HA -0.119 4.219 4.340 -0.004 0.000 0.229 289 R C 2.007 178.187 176.300 -0.200 0.000 1.128 289 R CA 1.144 57.043 56.100 -0.335 0.000 0.960 289 R CB 0.072 30.265 30.300 -0.178 0.000 0.855 289 R HN 0.229 nan 8.270 nan 0.000 0.432 290 E N -0.276 119.740 120.200 -0.308 0.000 2.427 290 E HA -0.096 4.252 4.350 -0.004 0.000 0.196 290 E C -0.173 176.095 176.600 -0.553 0.000 1.028 290 E CA 0.702 56.846 56.400 -0.427 0.000 0.864 290 E CB 0.268 29.594 29.700 -0.624 0.000 0.813 290 E HN 0.444 nan 8.360 nan 0.000 0.514 291 Y N 0.600 120.916 120.300 0.026 0.000 2.495 291 Y HA 0.200 4.748 4.550 -0.004 0.000 0.362 291 Y C -1.554 174.442 175.900 0.159 0.000 0.956 291 Y CA -2.010 56.170 58.100 0.133 0.000 1.127 291 Y CB 1.078 39.691 38.460 0.256 0.000 1.173 291 Y HN -0.032 nan 8.280 nan 0.000 0.639 292 P HA -0.162 nan 4.420 nan 0.000 0.221 292 P C 0.061 177.448 177.300 0.146 0.000 1.145 292 P CA 1.481 64.673 63.100 0.154 0.000 0.795 292 P CB 0.365 32.125 31.700 0.099 0.000 0.775 293 N N -1.001 117.780 118.700 0.134 0.000 2.322 293 N HA 0.058 4.796 4.740 -0.004 0.000 0.194 293 N C 0.359 175.899 175.510 0.050 0.000 1.126 293 N CA -0.167 52.931 53.050 0.080 0.000 0.845 293 N CB -0.015 38.512 38.487 0.068 0.000 0.976 293 N HN 0.130 nan 8.380 nan 0.000 0.475 294 N N 0.937 119.689 118.700 0.088 0.000 2.417 294 N HA 0.267 5.004 4.740 -0.004 0.000 0.300 294 N C -0.774 174.619 175.510 -0.196 0.000 1.102 294 N CA -0.230 52.755 53.050 -0.108 0.000 0.886 294 N CB 1.627 40.021 38.487 -0.156 0.000 1.203 294 N HN -0.025 nan 8.380 nan 0.000 0.496 295 K N 1.290 121.457 120.400 -0.388 0.000 2.164 295 K HA 0.499 4.816 4.320 -0.004 0.000 0.258 295 K C -1.109 175.300 176.600 -0.320 0.000 0.951 295 K CA -0.403 55.747 56.287 -0.228 0.000 0.844 295 K CB 1.373 33.599 32.500 -0.457 0.000 1.099 295 K HN 0.351 nan 8.250 nan 0.000 0.435 296 F N 2.331 122.487 119.950 0.343 0.000 2.539 296 F HA 0.392 4.916 4.527 -0.004 0.000 0.318 296 F C -0.385 175.484 175.800 0.115 0.000 1.135 296 F CA -0.855 57.255 58.000 0.183 0.000 0.915 296 F CB 1.215 40.251 39.000 0.060 0.000 1.176 296 F HN 0.105 nan 8.300 nan 0.000 0.440 297 L N 4.392 125.695 121.223 0.133 0.000 2.296 297 L HA 0.799 5.137 4.340 -0.004 0.000 0.286 297 L C -0.905 175.998 176.870 0.054 0.000 1.023 297 L CA -0.818 54.021 54.840 -0.001 0.000 0.812 297 L CB 1.675 43.588 42.059 -0.244 0.000 1.223 297 L HN 0.368 nan 8.230 nan 0.000 0.421 298 V N 1.857 121.805 119.914 0.056 0.000 2.841 298 V HA 0.614 4.732 4.120 -0.004 0.000 0.310 298 V C -0.412 175.375 176.094 -0.512 0.000 1.090 298 V CA -0.512 61.685 62.300 -0.172 0.000 0.930 298 V CB 2.334 34.066 31.823 -0.152 0.000 1.014 298 V HN 0.742 nan 8.190 nan 0.000 0.425 299 T N 4.931 119.071 114.554 -0.689 0.000 2.933 299 T HA 0.744 5.091 4.350 -0.004 0.000 0.305 299 T C -1.098 173.431 174.700 -0.284 0.000 1.092 299 T CA -0.383 61.277 62.100 -0.735 0.000 1.008 299 T CB 1.331 69.376 68.868 -1.372 0.000 1.102 299 T HN 0.564 nan 8.240 nan 0.000 0.469 300 M N 4.122 123.700 119.600 -0.037 0.000 2.535 300 M HA 0.458 4.936 4.480 -0.004 0.000 0.314 300 M C 0.113 176.583 176.300 0.283 0.000 1.153 300 M CA -0.848 54.537 55.300 0.142 0.000 0.924 300 M CB 2.293 34.912 32.600 0.033 0.000 1.710 300 M HN 0.502 nan 8.290 nan 0.000 0.451 301 L N 0.771 122.156 121.223 0.270 0.000 2.270 301 L HA 0.205 4.542 4.340 -0.004 0.000 0.210 301 L C 0.933 177.776 176.870 -0.045 0.000 1.104 301 L CA 1.200 56.054 54.840 0.024 0.000 0.804 301 L CB 0.210 42.110 42.059 -0.265 0.000 0.937 301 L HN 0.686 nan 8.230 nan 0.000 0.450 302 S N -0.687 114.987 115.700 -0.042 0.000 2.545 302 S HA 0.112 4.580 4.470 -0.004 0.000 0.275 302 S C 1.433 176.008 174.600 -0.041 0.000 1.299 302 S CA -0.448 57.705 58.200 -0.079 0.000 1.048 302 S CB 0.773 63.920 63.200 -0.089 0.000 0.938 302 S HN 0.375 nan 8.310 nan 0.000 0.496 303 R N 2.453 122.921 120.500 -0.052 0.000 2.120 303 R HA -0.082 4.256 4.340 -0.004 0.000 0.234 303 R C 0.787 177.073 176.300 -0.022 0.000 1.123 303 R CA 1.711 57.794 56.100 -0.028 0.000 0.975 303 R CB -0.158 30.120 30.300 -0.036 0.000 0.866 303 R HN 0.646 nan 8.270 nan 0.000 0.446 304 E N -0.251 119.928 120.200 -0.035 0.000 2.516 304 E HA -0.044 4.303 4.350 -0.004 0.000 0.199 304 E C 0.665 177.261 176.600 -0.007 0.000 1.069 304 E CA 0.701 57.086 56.400 -0.025 0.000 0.876 304 E CB 0.002 29.678 29.700 -0.040 0.000 0.843 304 E HN 0.479 nan 8.360 nan 0.000 0.530 305 N N -0.679 118.017 118.700 -0.007 0.000 2.322 305 N HA -0.032 4.705 4.740 -0.004 0.000 0.181 305 N C 1.235 176.746 175.510 0.003 0.000 1.088 305 N CA -0.138 52.913 53.050 0.001 0.000 0.885 305 N CB 0.364 38.849 38.487 -0.002 0.000 1.013 305 N HN -0.045 nan 8.380 nan 0.000 0.472 306 Q N 0.642 120.445 119.800 0.004 0.000 2.045 306 Q HA -0.250 4.088 4.340 -0.004 0.000 0.206 306 Q C 1.821 177.813 176.000 -0.014 0.000 0.991 306 Q CA 1.541 57.339 55.803 -0.009 0.000 0.851 306 Q CB -0.988 27.749 28.738 -0.002 0.000 0.911 306 Q HN 0.580 nan 8.270 nan 0.000 0.418 307 H N 1.462 120.499 119.070 -0.055 0.000 2.290 307 H HA -0.133 4.421 4.556 -0.004 0.000 0.298 307 H C 1.859 177.156 175.328 -0.053 0.000 1.087 307 H CA 1.988 58.000 56.048 -0.059 0.000 1.291 307 H CB 0.289 30.021 29.762 -0.050 0.000 1.369 307 H HN 0.521 nan 8.280 nan 0.000 0.492 308 E N 0.467 120.670 120.200 0.005 0.000 2.153 308 E HA -0.163 4.185 4.350 -0.004 0.000 0.194 308 E C 2.455 179.001 176.600 -0.089 0.000 0.988 308 E CA 0.984 57.361 56.400 -0.039 0.000 0.811 308 E CB -0.470 29.252 29.700 0.037 0.000 0.746 308 E HN 0.326 nan 8.360 nan 0.000 0.466 309 L N 1.562 122.737 121.223 -0.080 0.000 2.046 309 L HA -0.141 4.197 4.340 -0.004 0.000 0.208 309 L C 2.334 179.131 176.870 -0.122 0.000 1.077 309 L CA 1.285 56.077 54.840 -0.081 0.000 0.747 309 L CB -0.296 41.715 42.059 -0.081 0.000 0.896 309 L HN 0.018 nan 8.230 nan 0.000 0.432 310 V N -1.128 118.671 119.914 -0.192 0.000 2.295 310 V HA -0.292 3.825 4.120 -0.004 0.000 0.246 310 V C 2.507 178.473 176.094 -0.214 0.000 1.049 310 V CA 1.754 63.913 62.300 -0.234 0.000 1.024 310 V CB -0.580 31.056 31.823 -0.312 0.000 0.648 310 V HN 0.351 nan 8.190 nan 0.000 0.447 311 V N -0.377 119.378 119.914 -0.266 0.000 2.392 311 V HA -0.246 3.872 4.120 -0.004 0.000 0.249 311 V C 2.362 178.398 176.094 -0.097 0.000 1.059 311 V CA 1.957 64.141 62.300 -0.192 0.000 1.051 311 V CB -0.625 31.086 31.823 -0.187 0.000 0.658 311 V HN 0.489 nan 8.190 nan 0.000 0.455 312 L N 0.842 122.034 121.223 -0.052 0.000 2.083 312 L HA -0.039 4.299 4.340 -0.004 0.000 0.209 312 L C 2.427 179.343 176.870 0.076 0.000 1.083 312 L CA 2.168 57.037 54.840 0.048 0.000 0.752 312 L CB -0.888 41.214 42.059 0.070 0.000 0.899 312 L HN 0.235 nan 8.230 nan 0.000 0.433 313 A N -0.779 122.046 122.820 0.008 0.000 2.015 313 A HA -0.181 4.137 4.320 -0.004 0.000 0.219 313 A C 2.384 179.964 177.584 -0.006 0.000 1.163 313 A CA 1.389 53.439 52.037 0.021 0.000 0.646 313 A CB -0.500 18.483 19.000 -0.029 0.000 0.806 313 A HN 0.478 nan 8.150 nan 0.000 0.448 314 R N -0.507 119.957 120.500 -0.060 0.000 2.148 314 R HA -0.045 4.292 4.340 -0.004 0.000 0.227 314 R C 1.600 177.820 176.300 -0.134 0.000 1.103 314 R CA 1.118 57.168 56.100 -0.084 0.000 0.983 314 R CB -0.038 30.202 30.300 -0.100 0.000 0.874 314 R HN 0.301 nan 8.270 nan 0.000 0.451 315 K N -0.232 120.046 120.400 -0.204 0.000 2.186 315 K HA 0.055 4.372 4.320 -0.004 0.000 0.202 315 K C 0.068 176.222 176.600 -0.744 0.000 1.052 315 K CA 0.830 56.806 56.287 -0.518 0.000 0.965 315 K CB 0.318 32.387 32.500 -0.718 0.000 0.746 315 K HN 0.012 nan 8.250 nan 0.000 0.457 316 F N 0.676 120.634 119.950 0.014 0.000 2.507 316 F HA 0.139 4.664 4.527 -0.004 0.000 0.328 316 F C 1.194 177.041 175.800 0.078 0.000 1.136 316 F CA -0.854 57.173 58.000 0.045 0.000 0.930 316 F CB 1.795 40.821 39.000 0.044 0.000 1.166 316 F HN -0.144 nan 8.300 nan 0.000 0.436 317 S N 0.225 116.074 115.700 0.247 0.000 2.515 317 S HA -0.152 4.315 4.470 -0.004 0.000 0.231 317 S C 1.200 175.993 174.600 0.322 0.000 0.987 317 S CA 0.841 59.175 58.200 0.223 0.000 0.936 317 S CB -0.453 62.845 63.200 0.162 0.000 0.766 317 S HN 0.702 nan 8.310 nan 0.000 0.528 318 N N 1.300 120.215 118.700 0.359 0.000 2.434 318 N HA 0.109 4.847 4.740 -0.004 0.000 0.196 318 N C -0.085 175.753 175.510 0.547 0.000 1.183 318 N CA -0.161 53.143 53.050 0.422 0.000 0.849 318 N CB -0.313 38.385 38.487 0.351 0.000 0.992 318 N HN 0.483 nan 8.380 nan 0.000 0.460 319 L N 0.666 122.123 121.223 0.390 0.000 2.313 319 L HA 0.604 4.941 4.340 -0.004 0.000 0.283 319 L C -0.974 175.903 176.870 0.012 0.000 1.013 319 L CA -0.779 54.204 54.840 0.238 0.000 0.816 319 L CB 1.636 43.794 42.059 0.165 0.000 1.236 319 L HN 0.026 nan 8.230 nan 0.000 0.419 320 M N 7.405 126.839 119.600 -0.278 0.000 2.134 320 M HA 0.528 5.006 4.480 -0.004 0.000 0.310 320 M C -1.095 175.087 176.300 -0.197 0.000 0.966 320 M CA -0.829 54.166 55.300 -0.510 0.000 0.922 320 M CB 1.128 32.818 32.600 -1.516 0.000 1.537 320 M HN 0.551 nan 8.290 nan 0.000 0.424 321 I N 2.878 123.410 120.570 -0.062 0.000 2.488 321 I HA 0.833 5.000 4.170 -0.004 0.000 0.299 321 I C -1.391 174.793 176.117 0.110 0.000 0.984 321 I CA -0.701 60.588 61.300 -0.018 0.000 1.250 321 I CB 1.145 39.105 38.000 -0.067 0.000 1.389 321 I HN 0.789 nan 8.210 nan 0.000 0.488 322 F N 2.792 122.696 119.950 -0.077 0.000 2.601 322 F HA 0.898 5.423 4.527 -0.004 0.000 0.309 322 F C 0.135 175.969 175.800 0.057 0.000 1.089 322 F CA -0.332 57.652 58.000 -0.027 0.000 0.940 322 F CB 0.771 39.689 39.000 -0.136 0.000 1.273 322 F HN 1.054 nan 8.300 nan 0.000 0.450 323 G N 0.526 109.498 108.800 0.286 0.000 2.960 323 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.267 323 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.267 323 G C -1.042 173.952 174.900 0.157 0.000 1.492 323 G CA -0.434 44.864 45.100 0.331 0.000 0.953 323 G HN 1.340 nan 8.290 nan 0.000 0.555 324 C N 0.118 119.506 119.300 0.145 0.000 2.357 324 C HA 0.416 4.874 4.460 -0.004 0.000 0.300 324 C C 0.221 175.340 174.990 0.215 0.000 1.074 324 C CA -0.732 58.366 59.018 0.134 0.000 1.566 324 C CB -0.699 27.090 27.740 0.082 0.000 1.791 324 C HN 0.635 nan 8.230 nan 0.000 0.415 325 W N 4.349 125.709 121.300 0.100 0.000 2.303 325 W HA 0.385 5.043 4.660 -0.004 0.000 0.318 325 W C 0.782 177.446 176.519 0.242 0.000 1.362 325 W CA 0.163 57.628 57.345 0.199 0.000 1.234 325 W CB 0.128 29.713 29.460 0.208 0.000 1.248 325 W HN 0.845 nan 8.180 nan 0.000 0.546 326 W N 4.126 125.371 121.300 -0.091 0.000 2.440 326 W HA -0.458 4.200 4.660 -0.003 0.000 0.307 326 W C 1.423 177.689 176.519 -0.423 0.000 1.765 326 W CA 2.263 59.322 57.345 -0.477 0.000 1.844 326 W CB -2.148 26.551 29.460 -1.268 0.000 0.921 326 W HN 0.388 nan 8.180 nan 0.000 0.464 327 F N 0.830 120.741 119.950 -0.065 0.000 2.641 327 F HA -0.118 4.407 4.527 -0.004 0.000 0.298 327 F C 2.358 178.122 175.800 -0.061 0.000 1.146 327 F CA 1.661 59.559 58.000 -0.170 0.000 1.464 327 F CB -0.801 37.959 39.000 -0.401 0.000 1.101 327 F HN -0.137 nan 8.300 nan 0.000 0.585 328 M N -1.372 118.295 119.600 0.112 0.000 2.465 328 M HA 0.074 4.551 4.480 -0.004 0.000 0.249 328 M C 0.758 177.130 176.300 0.120 0.000 1.130 328 M CA 0.455 55.819 55.300 0.107 0.000 1.067 328 M CB -0.752 31.916 32.600 0.113 0.000 1.394 328 M HN -0.079 nan 8.290 nan 0.000 0.483 329 N N 3.034 121.824 118.700 0.149 0.000 3.210 329 N HA 0.056 4.794 4.740 -0.004 0.000 0.314 329 N C -1.166 174.448 175.510 0.173 0.000 1.291 329 N CA 0.218 53.358 53.050 0.149 0.000 1.202 329 N CB -0.249 38.342 38.487 0.173 0.000 1.475 329 N HN 0.216 nan 8.380 nan 0.000 0.554 330 N N -0.047 118.735 118.700 0.137 0.000 2.225 330 N HA 0.251 4.989 4.740 -0.004 0.000 0.298 330 N C -2.011 173.557 175.510 0.096 0.000 1.076 330 N CA -1.276 51.850 53.050 0.127 0.000 0.792 330 N CB 2.275 40.826 38.487 0.107 0.000 1.498 330 N HN -0.042 nan 8.380 nan 0.000 0.474 331 P HA -0.229 nan 4.420 nan 0.000 0.217 331 P C 1.207 178.539 177.300 0.052 0.000 1.162 331 P CA 1.650 64.789 63.100 0.065 0.000 0.901 331 P CB 0.506 32.230 31.700 0.040 0.000 0.793 332 E N -0.657 119.568 120.200 0.041 0.000 2.058 332 E HA -0.183 4.165 4.350 -0.004 0.000 0.194 332 E C 1.836 178.455 176.600 0.033 0.000 0.997 332 E CA 1.436 57.854 56.400 0.030 0.000 0.801 332 E CB -0.880 28.832 29.700 0.020 0.000 0.746 332 E HN 0.054 nan 8.360 nan 0.000 0.450 333 I N 0.460 121.055 120.570 0.041 0.000 2.333 333 I HA -0.154 4.014 4.170 -0.004 0.000 0.246 333 I C 2.451 178.596 176.117 0.047 0.000 1.106 333 I CA 0.881 62.205 61.300 0.040 0.000 1.411 333 I CB -1.060 36.968 38.000 0.047 0.000 1.082 333 I HN 0.195 nan 8.210 nan 0.000 0.420 334 I N 1.129 121.736 120.570 0.061 0.000 2.194 334 I HA -0.357 3.811 4.170 -0.004 0.000 0.246 334 I C 2.509 178.665 176.117 0.064 0.000 1.093 334 I CA 1.602 62.943 61.300 0.069 0.000 1.355 334 I CB -0.555 37.495 38.000 0.083 0.000 1.046 334 I HN 0.409 nan 8.210 nan 0.000 0.413 335 N N 1.311 120.045 118.700 0.057 0.000 2.058 335 N HA -0.253 4.484 4.740 -0.004 0.000 0.191 335 N C 1.902 177.433 175.510 0.034 0.000 1.037 335 N CA 1.876 54.957 53.050 0.051 0.000 0.848 335 N CB -0.010 38.504 38.487 0.045 0.000 1.021 335 N HN 0.555 nan 8.380 nan 0.000 0.422 336 E N 0.418 120.633 120.200 0.025 0.000 2.106 336 E HA -0.186 4.162 4.350 -0.004 0.000 0.192 336 E C 2.174 178.775 176.600 0.002 0.000 0.984 336 E CA 0.930 57.337 56.400 0.012 0.000 0.806 336 E CB -0.320 29.385 29.700 0.009 0.000 0.750 336 E HN 0.410 nan 8.360 nan 0.000 0.458 337 M N 0.957 120.561 119.600 0.006 0.000 2.086 337 M HA -0.109 4.369 4.480 -0.004 0.000 0.261 337 M C 2.330 178.599 176.300 -0.051 0.000 1.067 337 M CA 2.184 57.473 55.300 -0.018 0.000 1.116 337 M CB -0.265 32.338 32.600 0.004 0.000 1.348 337 M HN 0.171 nan 8.290 nan 0.000 0.407 338 T N -0.114 114.445 114.554 0.008 0.000 2.788 338 T HA -0.114 4.234 4.350 -0.004 0.000 0.268 338 T C 1.808 176.503 174.700 -0.009 0.000 1.044 338 T CA 1.170 63.295 62.100 0.042 0.000 1.139 338 T CB -0.260 68.684 68.868 0.127 0.000 0.867 338 T HN 0.354 nan 8.240 nan 0.000 0.454 339 R N 0.451 120.948 120.500 -0.006 0.000 2.075 339 R HA 0.107 4.445 4.340 -0.004 0.000 0.232 339 R C 2.622 178.887 176.300 -0.059 0.000 1.126 339 R CA 1.265 57.355 56.100 -0.016 0.000 0.963 339 R CB -0.305 29.995 30.300 -0.000 0.000 0.858 339 R HN 0.383 nan 8.270 nan 0.000 0.435 340 M N -0.225 119.334 119.600 -0.069 0.000 2.117 340 M HA -0.162 4.315 4.480 -0.004 0.000 0.262 340 M C 2.238 178.421 176.300 -0.195 0.000 1.065 340 M CA 1.702 56.953 55.300 -0.082 0.000 1.114 340 M CB -0.228 32.351 32.600 -0.035 0.000 1.361 340 M HN 0.089 nan 8.290 nan 0.000 0.408 341 R N -0.088 120.215 120.500 -0.329 0.000 2.070 341 R HA -0.124 4.214 4.340 -0.004 0.000 0.233 341 R C 2.243 178.185 176.300 -0.596 0.000 1.137 341 R CA 1.699 57.400 56.100 -0.665 0.000 0.945 341 R CB -0.392 29.172 30.300 -1.228 0.000 0.845 341 R HN 0.360 nan 8.270 nan 0.000 0.430 342 M N 0.876 120.279 119.600 -0.328 0.000 2.175 342 M HA -0.168 4.310 4.480 -0.004 0.000 0.264 342 M C 1.598 177.862 176.300 -0.059 0.000 1.063 342 M CA 1.719 57.006 55.300 -0.023 0.000 1.119 342 M CB 0.121 32.776 32.600 0.092 0.000 1.377 342 M HN 0.089 nan 8.290 nan 0.000 0.415 343 E N -0.266 119.883 120.200 -0.084 0.000 2.153 343 E HA -0.199 4.149 4.350 -0.004 0.000 0.194 343 E C 1.724 178.281 176.600 -0.072 0.000 0.988 343 E CA 1.517 57.878 56.400 -0.065 0.000 0.811 343 E CB -0.024 29.647 29.700 -0.049 0.000 0.746 343 E HN 0.593 nan 8.360 nan 0.000 0.466 344 M N -0.684 118.852 119.600 -0.108 0.000 2.461 344 M HA 0.129 4.607 4.480 -0.004 0.000 0.255 344 M C 1.127 177.367 176.300 -0.099 0.000 1.137 344 M CA 0.344 55.581 55.300 -0.106 0.000 1.086 344 M CB 0.853 33.369 32.600 -0.139 0.000 1.356 344 M HN 0.040 nan 8.290 nan 0.000 0.487 345 L N -1.255 119.905 121.223 -0.104 0.000 2.966 345 L HA 0.403 4.741 4.340 -0.004 0.000 0.262 345 L C 1.292 178.200 176.870 0.063 0.000 1.165 345 L CA -0.012 54.807 54.840 -0.035 0.000 0.978 345 L CB 0.230 42.248 42.059 -0.069 0.000 1.337 345 L HN 0.449 nan 8.230 nan 0.000 0.563 346 G N 1.967 110.795 108.800 0.047 0.000 2.574 346 G HA2 -0.427 3.530 3.960 -0.004 0.000 0.301 346 G HA3 -0.427 3.530 3.960 -0.004 0.000 0.301 346 G C 0.732 175.740 174.900 0.181 0.000 1.166 346 G CA 0.833 45.972 45.100 0.065 0.000 0.971 346 G HN 0.322 nan 8.290 nan 0.000 0.542 347 T N -2.313 112.313 114.554 0.120 0.000 3.132 347 T HA 0.520 4.868 4.350 -0.004 0.000 0.274 347 T C 1.315 176.029 174.700 0.025 0.000 1.011 347 T CA 1.170 63.292 62.100 0.036 0.000 0.899 347 T CB 0.257 69.105 68.868 -0.034 0.000 1.089 347 T HN 1.658 nan 8.240 nan 0.000 0.543 348 S N 1.640 117.440 115.700 0.167 0.000 3.122 348 S HA 0.517 4.984 4.470 -0.004 0.000 0.249 348 S C -0.031 174.697 174.600 0.215 0.000 1.334 348 S CA -1.057 57.222 58.200 0.133 0.000 1.251 348 S CB -1.541 61.723 63.200 0.107 0.000 1.034 348 S HN 0.686 nan 8.310 nan 0.000 0.478 349 F N -2.120 117.801 119.950 -0.048 0.000 2.745 349 F HA 0.703 5.228 4.527 -0.004 0.000 0.316 349 F C -1.549 174.217 175.800 -0.056 0.000 1.155 349 F CA -1.793 56.170 58.000 -0.062 0.000 0.937 349 F CB 0.848 39.810 39.000 -0.063 0.000 1.361 349 F HN -0.078 nan 8.300 nan 0.000 0.472 350 I N 2.322 122.877 120.570 -0.025 0.000 2.359 350 I HA 0.301 4.469 4.170 -0.004 0.000 0.284 350 I C -1.987 174.144 176.117 0.023 0.000 1.018 350 I CA -1.916 59.313 61.300 -0.118 0.000 1.173 350 I CB 1.546 39.568 38.000 0.037 0.000 1.326 350 I HN 0.425 nan 8.210 nan 0.000 0.462 351 P HA -0.175 nan 4.420 nan 0.000 0.215 351 P C 0.113 177.492 177.300 0.133 0.000 1.157 351 P CA 1.376 64.502 63.100 0.044 0.000 0.874 351 P CB 0.231 31.793 31.700 -0.229 0.000 0.790 352 Q N -2.449 117.429 119.800 0.129 0.000 2.534 352 Q HA 0.349 4.687 4.340 -0.004 0.000 0.290 352 Q C -1.414 174.750 176.000 0.272 0.000 0.991 352 Q CA -0.819 55.069 55.803 0.141 0.000 0.783 352 Q CB 1.131 29.856 28.738 -0.022 0.000 1.470 352 Q HN 0.239 nan 8.270 nan 0.000 0.406 353 H N -1.080 117.999 119.070 0.015 0.000 3.016 353 H HA 0.483 5.037 4.556 -0.004 0.000 0.362 353 H C -0.542 174.665 175.328 -0.201 0.000 1.233 353 H CA -0.124 55.965 56.048 0.068 0.000 1.124 353 H CB 1.398 31.271 29.762 0.184 0.000 1.850 353 H HN 0.683 nan 8.280 nan 0.000 0.549 354 S N -0.177 115.372 115.700 -0.250 0.000 2.421 354 S HA -0.080 4.388 4.470 -0.004 0.000 0.224 354 S C 0.612 175.067 174.600 -0.241 0.000 1.035 354 S CA 0.877 58.811 58.200 -0.444 0.000 0.953 354 S CB -0.222 62.772 63.200 -0.342 0.000 0.810 354 S HN 0.787 nan 8.310 nan 0.000 0.497 355 D N 1.150 121.545 120.400 -0.008 0.000 3.041 355 D HA -0.144 4.493 4.640 -0.004 0.000 0.220 355 D C 0.184 176.489 176.300 0.010 0.000 1.157 355 D CA 0.842 54.890 54.000 0.080 0.000 0.876 355 D CB -1.490 39.495 40.800 0.308 0.000 1.107 355 D HN 0.761 nan 8.370 nan 0.000 0.422 356 A N 0.157 122.908 122.820 -0.115 0.000 2.546 356 A HA 0.180 4.498 4.320 -0.004 0.000 0.243 356 A C 1.384 178.935 177.584 -0.055 0.000 1.063 356 A CA 0.665 52.605 52.037 -0.162 0.000 0.757 356 A CB 0.395 19.299 19.000 -0.160 0.000 0.991 356 A HN 0.350 nan 8.150 nan 0.000 0.503 357 R N 1.177 121.615 120.500 -0.103 0.000 2.250 357 R HA 0.200 4.537 4.340 -0.004 0.000 0.194 357 R C -0.631 175.673 176.300 0.008 0.000 0.927 357 R CA 0.343 56.458 56.100 0.025 0.000 1.052 357 R CB 0.608 30.958 30.300 0.083 0.000 1.055 357 R HN 0.518 nan 8.270 nan 0.000 0.537 358 V N 1.914 121.763 119.914 -0.108 0.000 2.444 358 V HA 0.039 4.157 4.120 -0.004 0.000 0.294 358 V C 0.895 176.987 176.094 -0.004 0.000 1.022 358 V CA -0.428 61.854 62.300 -0.030 0.000 0.850 358 V CB 1.786 33.552 31.823 -0.095 0.000 0.992 358 V HN 0.088 nan 8.190 nan 0.000 0.426 359 L N 4.813 126.101 121.223 0.109 0.000 2.040 359 L HA -0.249 4.088 4.340 -0.004 0.000 0.228 359 L C 2.225 179.147 176.870 0.085 0.000 1.092 359 L CA 2.436 57.348 54.840 0.120 0.000 0.805 359 L CB -0.398 41.772 42.059 0.186 0.000 0.905 359 L HN 0.810 nan 8.230 nan 0.000 0.443 360 E N -0.618 119.652 120.200 0.117 0.000 2.209 360 E HA -0.246 4.101 4.350 -0.004 0.000 0.196 360 E C 2.134 178.761 176.600 0.044 0.000 0.993 360 E CA 1.309 57.778 56.400 0.115 0.000 0.819 360 E CB -0.297 29.502 29.700 0.165 0.000 0.745 360 E HN 0.677 nan 8.360 nan 0.000 0.477 361 Q N 0.097 119.865 119.800 -0.053 0.000 2.197 361 Q HA -0.173 4.164 4.340 -0.004 0.000 0.207 361 Q C 2.091 177.892 176.000 -0.332 0.000 0.984 361 Q CA 0.977 56.638 55.803 -0.237 0.000 0.869 361 Q CB -0.312 28.177 28.738 -0.414 0.000 0.906 361 Q HN 0.365 nan 8.270 nan 0.000 0.426 362 L N 0.377 121.526 121.223 -0.124 0.000 2.137 362 L HA -0.261 4.077 4.340 -0.004 0.000 0.213 362 L C 2.225 179.150 176.870 0.091 0.000 1.085 362 L CA 1.060 55.920 54.840 0.034 0.000 0.760 362 L CB -0.529 41.603 42.059 0.121 0.000 0.893 362 L HN 0.309 nan 8.230 nan 0.000 0.434 363 I N -0.906 119.691 120.570 0.045 0.000 2.090 363 I HA -0.343 3.825 4.170 -0.004 0.000 0.236 363 I C 2.642 178.818 176.117 0.098 0.000 1.064 363 I CA 1.873 63.236 61.300 0.103 0.000 1.324 363 I CB -0.575 37.491 38.000 0.110 0.000 1.044 363 I HN 0.273 nan 8.210 nan 0.000 0.399 364 Y N 1.362 121.600 120.300 -0.104 0.000 2.263 364 Y HA -0.073 4.475 4.550 -0.004 0.000 0.292 364 Y C 2.328 177.994 175.900 -0.391 0.000 1.130 364 Y CA 0.854 58.734 58.100 -0.366 0.000 1.179 364 Y CB -0.833 37.301 38.460 -0.544 0.000 0.998 364 Y HN -0.160 nan 8.280 nan 0.000 0.532 365 K N 0.459 120.300 120.400 -0.933 0.000 2.034 365 K HA -0.208 4.110 4.320 -0.004 0.000 0.214 365 K C 1.630 177.925 176.600 -0.508 0.000 1.051 365 K CA 2.628 58.407 56.287 -0.847 0.000 0.931 365 K CB -0.905 31.038 32.500 -0.928 0.000 0.715 365 K HN 0.614 nan 8.250 nan 0.000 0.446 366 W N -0.675 120.561 121.300 -0.108 0.000 2.518 366 W HA -0.060 4.598 4.660 -0.004 0.000 0.273 366 W C 2.433 178.996 176.519 0.073 0.000 1.247 366 W CA 0.826 58.170 57.345 -0.001 0.000 1.288 366 W CB -0.215 29.224 29.460 -0.035 0.000 1.107 366 W HN 0.307 nan 8.180 nan 0.000 0.586 367 H N -0.303 118.879 119.070 0.187 0.000 2.299 367 H HA -0.147 4.407 4.556 -0.004 0.000 0.302 367 H C 1.860 177.361 175.328 0.289 0.000 1.078 367 H CA 2.315 58.488 56.048 0.209 0.000 1.323 367 H CB -0.641 29.236 29.762 0.192 0.000 1.381 367 H HN 0.282 nan 8.280 nan 0.000 0.498 368 H N -0.700 118.600 119.070 0.382 0.000 2.387 368 H HA -0.077 4.477 4.556 -0.004 0.000 0.299 368 H C 2.471 177.912 175.328 0.188 0.000 1.099 368 H CA 1.020 57.235 56.048 0.278 0.000 1.315 368 H CB 0.395 30.307 29.762 0.249 0.000 1.380 368 H HN 0.262 nan 8.280 nan 0.000 0.513 369 S N 0.291 116.150 115.700 0.264 0.000 2.377 369 S HA -0.063 4.405 4.470 -0.004 0.000 0.223 369 S C 1.907 176.667 174.600 0.266 0.000 1.030 369 S CA 0.638 58.955 58.200 0.195 0.000 0.970 369 S CB 0.087 63.322 63.200 0.058 0.000 0.830 369 S HN 0.333 nan 8.310 nan 0.000 0.473 370 K N 1.567 122.144 120.400 0.296 0.000 2.063 370 K HA -0.106 4.212 4.320 -0.004 0.000 0.208 370 K C 2.545 179.252 176.600 0.179 0.000 1.048 370 K CA 1.615 58.056 56.287 0.257 0.000 0.928 370 K CB -0.288 32.267 32.500 0.092 0.000 0.713 370 K HN 0.474 nan 8.250 nan 0.000 0.442 371 S N 1.112 116.900 115.700 0.147 0.000 2.368 371 S HA -0.144 4.324 4.470 -0.004 0.000 0.225 371 S C 2.029 176.710 174.600 0.135 0.000 1.030 371 S CA 1.035 59.308 58.200 0.123 0.000 0.999 371 S CB -0.562 62.723 63.200 0.142 0.000 0.844 371 S HN 0.203 nan 8.310 nan 0.000 0.459 372 I N 1.497 122.158 120.570 0.152 0.000 2.202 372 I HA -0.095 4.073 4.170 -0.004 0.000 0.242 372 I C 2.445 178.648 176.117 0.143 0.000 1.091 372 I CA 1.256 62.635 61.300 0.132 0.000 1.368 372 I CB -0.437 37.639 38.000 0.126 0.000 1.058 372 I HN 0.266 nan 8.210 nan 0.000 0.410 373 I N 0.974 121.658 120.570 0.190 0.000 2.264 373 I HA -0.300 3.868 4.170 -0.004 0.000 0.248 373 I C 2.825 179.058 176.117 0.193 0.000 1.111 373 I CA 1.311 62.736 61.300 0.208 0.000 1.382 373 I CB -0.518 37.677 38.000 0.325 0.000 1.060 373 I HN 0.203 nan 8.210 nan 0.000 0.418 374 A N 0.439 123.376 122.820 0.194 0.000 1.877 374 A HA -0.206 4.112 4.320 -0.004 0.000 0.216 374 A C 2.256 179.920 177.584 0.134 0.000 1.186 374 A CA 1.502 53.638 52.037 0.166 0.000 0.620 374 A CB -0.462 18.616 19.000 0.130 0.000 0.822 374 A HN 0.298 nan 8.150 nan 0.000 0.443 375 E N -0.075 120.193 120.200 0.114 0.000 2.085 375 E HA -0.135 4.213 4.350 -0.004 0.000 0.194 375 E C 2.228 178.877 176.600 0.083 0.000 0.994 375 E CA 1.359 57.814 56.400 0.093 0.000 0.801 375 E CB -0.629 29.120 29.700 0.081 0.000 0.743 375 E HN 0.387 nan 8.360 nan 0.000 0.453 376 V N 1.325 121.289 119.914 0.082 0.000 2.261 376 V HA -0.245 3.873 4.120 -0.004 0.000 0.246 376 V C 2.617 178.728 176.094 0.029 0.000 1.047 376 V CA 1.407 63.741 62.300 0.057 0.000 1.015 376 V CB -0.576 31.287 31.823 0.068 0.000 0.642 376 V HN 0.201 nan 8.190 nan 0.000 0.446 377 L N -0.617 120.628 121.223 0.038 0.000 2.013 377 L HA -0.244 4.094 4.340 -0.004 0.000 0.212 377 L C 2.396 179.299 176.870 0.056 0.000 1.073 377 L CA 1.841 56.658 54.840 -0.039 0.000 0.753 377 L CB -0.528 41.585 42.059 0.089 0.000 0.890 377 L HN 0.280 nan 8.230 nan 0.000 0.432 378 I N -0.374 120.289 120.570 0.155 0.000 2.163 378 I HA -0.344 3.824 4.170 -0.004 0.000 0.243 378 I C 2.163 178.363 176.117 0.138 0.000 1.085 378 I CA 1.386 62.798 61.300 0.187 0.000 1.347 378 I CB -0.444 37.638 38.000 0.136 0.000 1.044 378 I HN 0.310 nan 8.210 nan 0.000 0.408 379 D N 0.783 121.232 120.400 0.080 0.000 2.117 379 D HA -0.160 4.478 4.640 -0.004 0.000 0.197 379 D C 2.183 178.507 176.300 0.039 0.000 0.987 379 D CA 1.284 55.318 54.000 0.057 0.000 0.829 379 D CB -0.078 40.745 40.800 0.038 0.000 0.961 379 D HN 0.131 nan 8.370 nan 0.000 0.460 380 K N -0.231 120.161 120.400 -0.013 0.000 2.103 380 K HA -0.064 4.253 4.320 -0.004 0.000 0.204 380 K C 2.017 178.604 176.600 -0.022 0.000 1.052 380 K CA 0.609 56.856 56.287 -0.067 0.000 0.945 380 K CB -0.562 31.839 32.500 -0.165 0.000 0.722 380 K HN 0.202 nan 8.250 nan 0.000 0.443 381 Y N 0.953 121.282 120.300 0.049 0.000 2.163 381 Y HA -0.171 4.377 4.550 -0.004 0.000 0.288 381 Y C 2.100 178.043 175.900 0.071 0.000 1.136 381 Y CA 1.339 59.477 58.100 0.063 0.000 1.147 381 Y CB -0.750 37.757 38.460 0.078 0.000 0.987 381 Y HN 0.170 nan 8.280 nan 0.000 0.509 382 D N -0.259 120.279 120.400 0.231 0.000 2.182 382 D HA -0.172 4.465 4.640 -0.004 0.000 0.201 382 D C 1.558 177.928 176.300 0.117 0.000 0.986 382 D CA 1.508 55.599 54.000 0.151 0.000 0.847 382 D CB -0.106 40.763 40.800 0.115 0.000 0.942 382 D HN 0.172 nan 8.370 nan 0.000 0.467 383 D N -0.398 120.058 120.400 0.093 0.000 2.117 383 D HA -0.096 4.542 4.640 -0.004 0.000 0.198 383 D C 2.166 178.509 176.300 0.071 0.000 0.982 383 D CA 0.979 55.017 54.000 0.063 0.000 0.828 383 D CB -0.257 40.561 40.800 0.031 0.000 0.967 383 D HN 0.558 nan 8.370 nan 0.000 0.464 384 I N -1.942 118.679 120.570 0.084 0.000 2.761 384 I HA -0.058 4.109 4.170 -0.004 0.000 0.261 384 I C 2.029 178.267 176.117 0.200 0.000 1.198 384 I CA 0.361 61.715 61.300 0.090 0.000 1.482 384 I CB -0.165 37.824 38.000 -0.019 0.000 1.100 384 I HN -0.131 nan 8.210 nan 0.000 0.445 385 L N 1.177 122.521 121.223 0.203 0.000 2.017 385 L HA -0.137 4.201 4.340 -0.004 0.000 0.208 385 L C 2.635 179.590 176.870 0.142 0.000 1.073 385 L CA 1.834 56.792 54.840 0.196 0.000 0.745 385 L CB -0.846 41.307 42.059 0.157 0.000 0.894 385 L HN 0.264 nan 8.230 nan 0.000 0.432 386 Q N -0.829 119.038 119.800 0.111 0.000 2.439 386 Q HA -0.000 4.338 4.340 -0.004 0.000 0.211 386 Q C 1.712 177.763 176.000 0.085 0.000 0.978 386 Q CA 1.110 56.963 55.803 0.083 0.000 0.897 386 Q CB -0.357 28.421 28.738 0.066 0.000 0.956 386 Q HN 0.561 nan 8.270 nan 0.000 0.483 387 A N -0.486 122.400 122.820 0.109 0.000 2.337 387 A HA 0.430 4.748 4.320 -0.004 0.000 0.227 387 A C 1.273 178.942 177.584 0.141 0.000 1.259 387 A CA 0.579 52.681 52.037 0.108 0.000 0.870 387 A CB -0.115 18.944 19.000 0.099 0.000 0.927 387 A HN 0.334 nan 8.150 nan 0.000 0.497 388 G N -1.843 107.041 108.800 0.140 0.000 2.143 388 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.248 388 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.248 388 G C 0.007 175.010 174.900 0.171 0.000 0.991 388 G CA 0.245 45.419 45.100 0.124 0.000 0.689 388 G HN 0.779 nan 8.290 nan 0.000 0.522 389 W N 0.882 122.202 121.300 0.033 0.000 2.448 389 W HA 0.683 5.341 4.660 -0.004 0.000 0.339 389 W C -0.487 176.051 176.519 0.032 0.000 1.124 389 W CA -0.568 56.799 57.345 0.036 0.000 1.262 389 W CB 1.050 30.540 29.460 0.050 0.000 1.251 389 W HN 0.173 nan 8.180 nan 0.000 0.597 390 E N 3.317 123.208 120.200 -0.515 0.000 2.155 390 E HA 0.227 4.575 4.350 -0.004 0.000 0.264 390 E C -0.990 175.481 176.600 -0.214 0.000 0.886 390 E CA -0.606 55.635 56.400 -0.266 0.000 0.752 390 E CB 2.557 32.100 29.700 -0.262 0.000 1.133 390 E HN 0.190 nan 8.360 nan 0.000 0.414 391 V N 4.034 123.981 119.914 0.056 0.000 2.407 391 V HA 0.357 4.474 4.120 -0.004 0.000 0.278 391 V C -0.025 176.048 176.094 -0.034 0.000 1.037 391 V CA -0.184 62.169 62.300 0.088 0.000 0.900 391 V CB 1.421 33.282 31.823 0.064 0.000 0.983 391 V HN 0.810 nan 8.190 nan 0.000 0.459 392 T N 1.734 116.271 114.554 -0.028 0.000 2.922 392 T HA 0.328 4.676 4.350 -0.004 0.000 0.285 392 T C 0.926 175.589 174.700 -0.061 0.000 1.005 392 T CA 0.104 62.177 62.100 -0.044 0.000 1.061 392 T CB 1.365 70.217 68.868 -0.027 0.000 1.007 392 T HN 0.814 nan 8.240 nan 0.000 0.502 393 E N 0.195 120.362 120.200 -0.055 0.000 2.209 393 E HA -0.184 4.164 4.350 -0.004 0.000 0.196 393 E C 1.648 178.230 176.600 -0.031 0.000 0.993 393 E CA 0.984 57.352 56.400 -0.055 0.000 0.819 393 E CB 0.093 29.771 29.700 -0.036 0.000 0.745 393 E HN 0.648 nan 8.360 nan 0.000 0.477 394 E N 0.516 120.707 120.200 -0.015 0.000 2.152 394 E HA -0.157 4.191 4.350 -0.004 0.000 0.192 394 E C 1.795 178.410 176.600 0.025 0.000 0.983 394 E CA 0.839 57.242 56.400 0.006 0.000 0.818 394 E CB -0.042 29.663 29.700 0.007 0.000 0.758 394 E HN 0.442 nan 8.360 nan 0.000 0.467 395 E N 0.425 120.640 120.200 0.026 0.000 2.107 395 E HA -0.062 4.285 4.350 -0.004 0.000 0.191 395 E C 2.233 178.880 176.600 0.077 0.000 0.982 395 E CA 0.478 56.919 56.400 0.069 0.000 0.809 395 E CB -0.065 29.696 29.700 0.102 0.000 0.756 395 E HN 0.224 nan 8.360 nan 0.000 0.459 396 I N 1.384 121.950 120.570 -0.007 0.000 2.226 396 I HA -0.292 3.875 4.170 -0.004 0.000 0.245 396 I C 2.199 178.376 176.117 0.099 0.000 1.100 396 I CA 1.277 62.577 61.300 -0.000 0.000 1.374 396 I CB -0.210 37.690 38.000 -0.168 0.000 1.057 396 I HN 0.023 nan 8.210 nan 0.000 0.413 397 K N 0.244 120.678 120.400 0.057 0.000 2.148 397 K HA -0.182 4.136 4.320 -0.004 0.000 0.204 397 K C 2.249 178.900 176.600 0.085 0.000 1.050 397 K CA 0.910 57.236 56.287 0.065 0.000 0.942 397 K CB -0.179 32.342 32.500 0.034 0.000 0.724 397 K HN 0.281 nan 8.250 nan 0.000 0.446 398 R N 1.390 121.942 120.500 0.087 0.000 2.062 398 R HA -0.144 4.194 4.340 -0.004 0.000 0.231 398 R C 1.331 177.696 176.300 0.110 0.000 1.136 398 R CA 1.879 58.033 56.100 0.090 0.000 0.948 398 R CB -0.102 30.249 30.300 0.086 0.000 0.845 398 R HN 0.098 nan 8.270 nan 0.000 0.430 399 D N 0.331 120.817 120.400 0.143 0.000 2.104 399 D HA -0.145 4.492 4.640 -0.004 0.000 0.194 399 D C 1.998 178.377 176.300 0.131 0.000 0.994 399 D CA 1.314 55.401 54.000 0.145 0.000 0.830 399 D CB -0.294 40.650 40.800 0.239 0.000 0.959 399 D HN 0.123 nan 8.370 nan 0.000 0.452 400 V N 1.444 121.473 119.914 0.192 0.000 2.490 400 V HA -0.212 3.906 4.120 -0.004 0.000 0.250 400 V C 2.504 178.759 176.094 0.269 0.000 1.061 400 V CA 1.625 64.085 62.300 0.268 0.000 1.064 400 V CB -0.709 31.271 31.823 0.262 0.000 0.670 400 V HN 0.188 nan 8.190 nan 0.000 0.461 401 A N -0.329 122.591 122.820 0.166 0.000 1.930 401 A HA -0.208 4.109 4.320 -0.004 0.000 0.217 401 A C 2.021 179.679 177.584 0.124 0.000 1.175 401 A CA 1.790 53.912 52.037 0.141 0.000 0.627 401 A CB -0.459 18.601 19.000 0.098 0.000 0.815 401 A HN 0.534 nan 8.150 nan 0.000 0.443 402 D N 0.334 120.782 120.400 0.080 0.000 2.078 402 D HA -0.119 4.518 4.640 -0.004 0.000 0.193 402 D C 2.052 178.323 176.300 -0.048 0.000 0.990 402 D CA 1.279 55.298 54.000 0.031 0.000 0.827 402 D CB -0.459 40.346 40.800 0.007 0.000 0.975 402 D HN 0.435 nan 8.370 nan 0.000 0.451 403 L N -0.366 120.769 121.223 -0.147 0.000 2.013 403 L HA -0.184 4.153 4.340 -0.004 0.000 0.212 403 L C 2.173 178.778 176.870 -0.441 0.000 1.073 403 L CA 1.173 55.763 54.840 -0.417 0.000 0.753 403 L CB -0.454 41.254 42.059 -0.586 0.000 0.890 403 L HN -0.021 nan 8.230 nan 0.000 0.432 404 F N -2.118 117.809 119.950 -0.038 0.000 2.765 404 F HA 0.066 4.590 4.527 -0.004 0.000 0.302 404 F C 1.919 177.688 175.800 -0.053 0.000 1.111 404 F CA 0.518 58.488 58.000 -0.050 0.000 1.359 404 F CB 0.487 39.435 39.000 -0.087 0.000 1.097 404 F HN 0.008 nan 8.300 nan 0.000 0.577 405 S N -1.163 114.620 115.700 0.139 0.000 4.026 405 S HA 0.080 4.548 4.470 -0.004 0.000 0.198 405 S C 1.750 176.515 174.600 0.275 0.000 1.069 405 S CA -0.180 58.138 58.200 0.196 0.000 1.200 405 S CB -0.353 62.984 63.200 0.227 0.000 1.385 405 S HN 0.071 nan 8.310 nan 0.000 0.449 406 R N 1.622 122.253 120.500 0.218 0.000 2.081 406 R HA 0.050 4.388 4.340 -0.004 0.000 0.235 406 R C 1.744 178.147 176.300 0.172 0.000 1.131 406 R CA 1.829 58.059 56.100 0.217 0.000 0.960 406 R CB -0.431 29.954 30.300 0.141 0.000 0.856 406 R HN 0.412 nan 8.270 nan 0.000 0.436 407 N N 0.565 119.325 118.700 0.100 0.000 2.104 407 N HA -0.202 4.536 4.740 -0.004 0.000 0.190 407 N C 1.474 177.043 175.510 0.099 0.000 1.024 407 N CA 1.209 54.304 53.050 0.075 0.000 0.853 407 N CB -0.410 38.075 38.487 -0.004 0.000 1.008 407 N HN 0.118 nan 8.380 nan 0.000 0.424 408 F N 0.340 120.231 119.950 -0.099 0.000 2.031 408 F HA -0.142 4.382 4.527 -0.004 0.000 0.295 408 F C 1.995 177.704 175.800 -0.151 0.000 1.133 408 F CA 1.450 59.317 58.000 -0.221 0.000 1.188 408 F CB -0.872 37.833 39.000 -0.491 0.000 0.974 408 F HN 0.035 nan 8.300 nan 0.000 0.473 409 W N 0.698 121.954 121.300 -0.073 0.000 2.325 409 W HA -0.188 4.470 4.660 -0.004 0.000 0.299 409 W C 2.820 179.252 176.519 -0.146 0.000 1.215 409 W CA 1.503 58.736 57.345 -0.186 0.000 1.244 409 W CB -0.527 28.922 29.460 -0.018 0.000 1.140 409 W HN -0.003 nan 8.180 nan 0.000 0.523 410 R N -0.249 120.345 120.500 0.158 0.000 2.081 410 R HA -0.202 4.136 4.340 -0.004 0.000 0.235 410 R C 2.160 178.497 176.300 0.062 0.000 1.131 410 R CA 1.784 57.949 56.100 0.108 0.000 0.960 410 R CB -0.850 29.523 30.300 0.121 0.000 0.856 410 R HN 0.193 nan 8.270 nan 0.000 0.436 411 F N 1.135 121.017 119.950 -0.113 0.000 2.113 411 F HA -0.147 4.378 4.527 -0.004 0.000 0.297 411 F C 1.955 177.644 175.800 -0.185 0.000 1.103 411 F CA 1.602 59.523 58.000 -0.131 0.000 1.248 411 F CB -0.186 38.732 39.000 -0.136 0.000 0.999 411 F HN -0.050 nan 8.300 nan 0.000 0.475 412 V N -0.656 119.114 119.914 -0.241 0.000 3.444 412 V HA 0.207 4.325 4.120 -0.004 0.000 0.271 412 V C 1.350 177.342 176.094 -0.169 0.000 1.188 412 V CA 0.201 62.329 62.300 -0.286 0.000 1.168 412 V CB -1.999 29.546 31.823 -0.464 0.000 0.810 412 V HN 0.545 nan 8.190 nan 0.000 0.500 413 G N 0.000 108.723 108.800 -0.128 0.000 5.446 413 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 413 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 413 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 413 G HN 0.000 nan 8.290 nan 0.000 0.925