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 1rxc_1_H DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQXXXXXXXX XXQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.585 174.600 -0.025 0.000 1.055 4 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 4 S CB 0.000 63.144 63.200 -0.093 0.000 0.593 5 D N 1.578 121.974 120.400 -0.008 0.000 2.355 5 D HA 0.127 4.768 4.640 0.002 0.000 0.218 5 D C 0.916 177.230 176.300 0.024 0.000 1.004 5 D CA 1.208 55.213 54.000 0.009 0.000 0.880 5 D CB 0.357 41.164 40.800 0.012 0.000 0.911 5 D HN 0.545 nan 8.370 nan 0.000 0.528 6 V N -2.964 116.959 119.914 0.015 0.000 3.040 6 V HA 0.382 4.503 4.120 0.002 0.000 0.312 6 V C 0.650 176.766 176.094 0.035 0.000 1.115 6 V CA -1.024 61.306 62.300 0.050 0.000 0.998 6 V CB 1.733 33.584 31.823 0.047 0.000 1.042 6 V HN -0.185 nan 8.190 nan 0.000 0.433 7 F N 0.872 120.773 119.950 -0.081 0.000 2.325 7 F HA 0.118 4.646 4.527 0.002 0.000 0.299 7 F C 1.760 177.335 175.800 -0.375 0.000 1.090 7 F CA 2.284 60.150 58.000 -0.223 0.000 1.392 7 F CB 0.067 38.910 39.000 -0.262 0.000 1.053 7 F HN 0.857 nan 8.300 nan 0.000 0.521 8 H N -2.026 117.052 119.070 0.014 0.000 2.521 8 H HA 0.251 4.808 4.556 0.002 0.000 0.267 8 H C 1.962 177.265 175.328 -0.042 0.000 0.963 8 H CA 0.621 56.668 56.048 -0.002 0.000 1.175 8 H CB -0.060 29.769 29.762 0.111 0.000 1.450 8 H HN 0.029 nan 8.280 nan 0.000 0.472 9 L N -0.065 121.181 121.223 0.038 0.000 2.291 9 L HA 0.126 4.468 4.340 0.002 0.000 0.214 9 L C 1.017 177.937 176.870 0.084 0.000 1.120 9 L CA 0.779 55.653 54.840 0.056 0.000 0.799 9 L CB -0.256 41.795 42.059 -0.014 0.000 0.925 9 L HN 0.564 nan 8.230 nan 0.000 0.446 10 G N 1.205 109.947 108.800 -0.096 0.000 2.256 10 G HA2 -0.260 3.701 3.960 0.002 0.000 0.272 10 G HA3 -0.260 3.701 3.960 0.002 0.000 0.272 10 G C -0.255 174.666 174.900 0.035 0.000 1.076 10 G CA 0.026 45.052 45.100 -0.124 0.000 0.882 10 G HN 0.239 nan 8.290 nan 0.000 0.497 11 L N -0.231 120.999 121.223 0.012 0.000 2.333 11 L HA 0.878 5.219 4.340 0.002 0.000 0.263 11 L C 0.702 177.576 176.870 0.007 0.000 1.014 11 L CA -0.564 54.289 54.840 0.022 0.000 0.820 11 L CB 2.449 44.528 42.059 0.033 0.000 1.352 11 L HN 0.379 nan 8.230 nan 0.000 0.421 12 T N -3.277 111.281 114.554 0.007 0.000 2.942 12 T HA 0.314 4.665 4.350 0.002 0.000 0.289 12 T C 0.631 175.336 174.700 0.007 0.000 1.044 12 T CA -0.798 61.305 62.100 0.005 0.000 1.023 12 T CB 1.994 70.862 68.868 0.000 0.000 1.123 12 T HN 0.629 nan 8.240 nan 0.000 0.512 13 K N 0.859 121.264 120.400 0.007 0.000 2.113 13 K HA -0.169 4.152 4.320 0.002 0.000 0.208 13 K C 1.919 178.521 176.600 0.003 0.000 1.047 13 K CA 1.967 58.258 56.287 0.007 0.000 0.928 13 K CB -0.362 32.143 32.500 0.007 0.000 0.716 13 K HN 0.702 nan 8.250 nan 0.000 0.446 14 N N 0.323 119.023 118.700 0.001 0.000 2.166 14 N HA -0.143 4.598 4.740 0.002 0.000 0.186 14 N C 1.165 176.673 175.510 -0.003 0.000 1.019 14 N CA 1.020 54.069 53.050 -0.002 0.000 0.856 14 N CB -0.035 38.450 38.487 -0.003 0.000 0.993 14 N HN 0.192 nan 8.380 nan 0.000 0.426 15 D N 0.930 121.328 120.400 -0.003 0.000 2.133 15 D HA -0.128 4.514 4.640 0.002 0.000 0.195 15 D C 1.754 178.053 176.300 -0.002 0.000 0.997 15 D CA 0.932 54.929 54.000 -0.005 0.000 0.840 15 D CB -0.202 40.597 40.800 -0.002 0.000 0.947 15 D HN 0.157 nan 8.370 nan 0.000 0.452 16 L N 0.335 121.559 121.223 0.002 0.000 2.291 16 L HA -0.032 4.309 4.340 0.002 0.000 0.214 16 L C 0.768 177.638 176.870 -0.001 0.000 1.120 16 L CA 0.761 55.603 54.840 0.002 0.000 0.799 16 L CB -0.528 41.531 42.059 0.000 0.000 0.925 16 L HN 0.087 nan 8.230 nan 0.000 0.446 17 Q N -0.517 119.282 119.800 -0.002 0.000 2.468 17 Q HA -0.277 4.064 4.340 0.002 0.000 0.289 17 Q C 1.114 177.111 176.000 -0.005 0.000 1.299 17 Q CA 0.336 56.137 55.803 -0.003 0.000 0.838 17 Q CB -2.193 26.543 28.738 -0.002 0.000 1.195 17 Q HN 0.629 nan 8.270 nan 0.000 0.456 18 G N -1.815 106.981 108.800 -0.007 0.000 2.179 18 G HA2 -0.279 3.682 3.960 0.002 0.000 0.260 18 G HA3 -0.279 3.682 3.960 0.002 0.000 0.260 18 G C 0.310 175.199 174.900 -0.017 0.000 0.977 18 G CA 0.216 45.310 45.100 -0.010 0.000 0.641 18 G HN 1.202 nan 8.290 nan 0.000 0.533 19 A N 0.379 123.188 122.820 -0.019 0.000 2.540 19 A HA 0.590 4.911 4.320 0.002 0.000 0.239 19 A C 1.473 179.026 177.584 -0.052 0.000 1.061 19 A CA 1.783 53.801 52.037 -0.032 0.000 0.758 19 A CB 0.221 19.206 19.000 -0.026 0.000 0.991 19 A HN 1.616 nan 8.150 nan 0.000 0.502 20 T N 0.247 114.759 114.554 -0.071 0.000 3.043 20 T HA 0.395 4.747 4.350 0.002 0.000 0.272 20 T C 0.076 174.671 174.700 -0.175 0.000 0.990 20 T CA 0.045 62.083 62.100 -0.103 0.000 0.897 20 T CB -0.419 68.406 68.868 -0.073 0.000 1.111 20 T HN 0.524 nan 8.240 nan 0.000 0.529 21 L N 1.688 122.814 121.223 -0.163 0.000 2.362 21 L HA 0.861 5.202 4.340 0.002 0.000 0.275 21 L C -1.349 175.403 176.870 -0.197 0.000 0.998 21 L CA -0.968 53.751 54.840 -0.203 0.000 0.820 21 L CB 1.813 43.800 42.059 -0.120 0.000 1.270 21 L HN 0.199 nan 8.230 nan 0.000 0.415 22 A N 6.050 128.703 122.820 -0.279 0.000 2.343 22 A HA 0.638 4.960 4.320 0.002 0.000 0.308 22 A C -0.781 176.778 177.584 -0.042 0.000 1.092 22 A CA -0.546 51.406 52.037 -0.142 0.000 0.751 22 A CB 0.872 19.791 19.000 -0.135 0.000 1.203 22 A HN 0.687 nan 8.150 nan 0.000 0.452 23 I N 2.927 123.500 120.570 0.006 0.000 2.396 23 I HA 0.273 4.444 4.170 0.002 0.000 0.289 23 I C -0.078 176.085 176.117 0.076 0.000 1.056 23 I CA -0.280 61.042 61.300 0.036 0.000 1.365 23 I CB 1.344 39.354 38.000 0.015 0.000 1.407 23 I HN 0.468 nan 8.210 nan 0.000 0.509 24 V N 5.987 125.962 119.914 0.102 0.000 2.289 24 V HA 0.491 4.612 4.120 0.002 0.000 0.272 24 V C -2.512 173.631 176.094 0.082 0.000 1.026 24 V CA -1.900 60.472 62.300 0.119 0.000 0.807 24 V CB 0.516 32.446 31.823 0.178 0.000 1.044 24 V HN 0.464 nan 8.190 nan 0.000 0.443 25 P HA 0.340 nan 4.420 nan 0.000 0.276 25 P C 0.942 178.274 177.300 0.053 0.000 1.261 25 P CA 0.239 63.365 63.100 0.044 0.000 0.800 25 P CB 1.818 33.532 31.700 0.024 0.000 1.066 26 G N -0.518 108.303 108.800 0.035 0.000 2.408 26 G HA2 -0.061 3.900 3.960 0.002 0.000 0.213 26 G HA3 -0.061 3.900 3.960 0.002 0.000 0.213 26 G C 0.254 175.167 174.900 0.021 0.000 1.177 26 G CA 0.490 45.608 45.100 0.031 0.000 0.802 26 G HN 0.496 nan 8.290 nan 0.000 0.533 27 D N 0.349 120.754 120.400 0.009 0.000 2.249 27 D HA 0.261 4.902 4.640 0.002 0.000 0.246 27 D C -1.152 175.154 176.300 0.009 0.000 1.114 27 D CA -2.368 51.630 54.000 -0.003 0.000 0.854 27 D CB 2.301 43.092 40.800 -0.015 0.000 1.132 27 D HN -0.038 nan 8.370 nan 0.000 0.461 28 P HA -0.145 nan 4.420 nan 0.000 0.216 28 P C 0.574 177.889 177.300 0.024 0.000 1.150 28 P CA 0.890 64.014 63.100 0.041 0.000 0.843 28 P CB 0.478 32.200 31.700 0.038 0.000 0.787 29 D N -0.454 119.947 120.400 0.001 0.000 2.221 29 D HA -0.161 4.480 4.640 0.002 0.000 0.204 29 D C 2.045 178.316 176.300 -0.048 0.000 0.982 29 D CA 0.986 54.977 54.000 -0.015 0.000 0.857 29 D CB -0.531 40.258 40.800 -0.019 0.000 0.934 29 D HN 0.072 nan 8.370 nan 0.000 0.475 30 R N -0.013 120.460 120.500 -0.045 0.000 2.193 30 R HA 0.025 4.367 4.340 0.002 0.000 0.213 30 R C 2.036 178.267 176.300 -0.115 0.000 1.055 30 R CA 0.163 56.223 56.100 -0.066 0.000 0.995 30 R CB -0.264 30.014 30.300 -0.037 0.000 0.893 30 R HN 0.041 nan 8.270 nan 0.000 0.459 31 V N 0.367 120.209 119.914 -0.121 0.000 2.307 31 V HA -0.227 3.895 4.120 0.002 0.000 0.245 31 V C 2.199 178.009 176.094 -0.472 0.000 1.045 31 V CA 2.124 64.317 62.300 -0.179 0.000 1.024 31 V CB -0.445 31.357 31.823 -0.035 0.000 0.651 31 V HN 0.457 nan 8.190 nan 0.000 0.449 32 E N 0.347 120.102 120.200 -0.740 0.000 2.097 32 E HA -0.340 4.011 4.350 0.002 0.000 0.196 32 E C 2.177 178.377 176.600 -0.667 0.000 1.000 32 E CA 1.850 57.511 56.400 -1.232 0.000 0.804 32 E CB -0.086 29.035 29.700 -0.964 0.000 0.740 32 E HN 0.449 nan 8.360 nan 0.000 0.454 33 K N 0.432 120.606 120.400 -0.375 0.000 2.097 33 K HA -0.087 4.234 4.320 0.002 0.000 0.206 33 K C 1.957 178.446 176.600 -0.186 0.000 1.049 33 K CA 1.384 57.535 56.287 -0.227 0.000 0.933 33 K CB -0.130 32.283 32.500 -0.145 0.000 0.717 33 K HN 0.237 nan 8.250 nan 0.000 0.442 34 I N -0.231 120.229 120.570 -0.183 0.000 2.286 34 I HA -0.195 3.977 4.170 0.002 0.000 0.245 34 I C 2.187 178.229 176.117 -0.124 0.000 1.104 34 I CA 1.029 62.256 61.300 -0.122 0.000 1.397 34 I CB -0.309 37.637 38.000 -0.089 0.000 1.072 34 I HN 0.160 nan 8.210 nan 0.000 0.417 35 A N 0.793 123.498 122.820 -0.192 0.000 1.933 35 A HA -0.097 4.225 4.320 0.002 0.000 0.218 35 A C 2.450 179.976 177.584 -0.095 0.000 1.175 35 A CA 1.694 53.656 52.037 -0.126 0.000 0.628 35 A CB -0.681 18.222 19.000 -0.162 0.000 0.814 35 A HN 0.421 nan 8.150 nan 0.000 0.444 36 A N -1.176 121.544 122.820 -0.166 0.000 2.168 36 A HA 0.186 4.507 4.320 0.002 0.000 0.215 36 A C 1.743 179.295 177.584 -0.053 0.000 1.152 36 A CA 0.996 52.975 52.037 -0.098 0.000 0.716 36 A CB -0.336 18.584 19.000 -0.134 0.000 0.794 36 A HN 0.361 nan 8.150 nan 0.000 0.465 37 L N -0.837 120.351 121.223 -0.058 0.000 2.376 37 L HA 0.126 4.467 4.340 0.002 0.000 0.219 37 L C 1.236 178.093 176.870 -0.021 0.000 1.133 37 L CA 1.118 55.935 54.840 -0.037 0.000 0.816 37 L CB -0.579 41.456 42.059 -0.041 0.000 0.933 37 L HN 0.410 nan 8.230 nan 0.000 0.449 38 M N -1.806 117.786 119.600 -0.014 0.000 2.792 38 M HA 0.259 4.740 4.480 0.002 0.000 0.294 38 M C -0.294 176.015 176.300 0.015 0.000 1.215 38 M CA -0.862 54.438 55.300 0.000 0.000 0.883 38 M CB 0.773 33.376 32.600 0.005 0.000 1.620 38 M HN -0.193 nan 8.290 nan 0.000 0.511 39 D N 1.112 121.524 120.400 0.019 0.000 2.283 39 D HA 0.149 4.791 4.640 0.002 0.000 0.248 39 D C -0.379 175.947 176.300 0.043 0.000 1.072 39 D CA -0.085 53.930 54.000 0.026 0.000 0.929 39 D CB 0.701 41.512 40.800 0.018 0.000 1.182 39 D HN 0.434 nan 8.370 nan 0.000 0.433 40 K N 0.008 120.436 120.400 0.047 0.000 3.490 40 K HA -0.136 4.185 4.320 0.002 0.000 0.273 40 K C -2.294 174.361 176.600 0.092 0.000 0.916 40 K CA 0.083 56.404 56.287 0.057 0.000 0.718 40 K CB -1.345 31.178 32.500 0.038 0.000 1.477 40 K HN 0.374 nan 8.250 nan 0.000 0.452 41 P HA 0.116 nan 4.420 nan 0.000 0.268 41 P C -0.276 177.178 177.300 0.256 0.000 1.204 41 P CA -0.037 63.224 63.100 0.268 0.000 0.768 41 P CB 1.076 32.967 31.700 0.318 0.000 0.842 42 V N 3.627 123.667 119.914 0.210 0.000 2.612 42 V HA 0.247 4.368 4.120 0.002 0.000 0.301 42 V C 0.332 176.142 176.094 -0.473 0.000 1.059 42 V CA -0.906 61.331 62.300 -0.105 0.000 0.886 42 V CB 1.971 33.748 31.823 -0.077 0.000 1.007 42 V HN 0.479 nan 8.190 nan 0.000 0.426 43 K N 3.273 122.930 120.400 -1.238 0.000 2.412 43 K HA 0.389 4.710 4.320 0.002 0.000 0.281 43 K C 0.302 176.512 176.600 -0.650 0.000 1.027 43 K CA -0.031 55.292 56.287 -1.607 0.000 0.989 43 K CB 0.715 32.268 32.500 -1.579 0.000 0.935 43 K HN 0.657 nan 8.250 nan 0.000 0.475 44 L N 2.628 123.594 121.223 -0.428 0.000 2.467 44 L HA 0.357 4.698 4.340 0.002 0.000 0.213 44 L C 0.280 177.077 176.870 -0.121 0.000 1.053 44 L CA 0.039 54.766 54.840 -0.189 0.000 0.847 44 L CB 0.605 42.618 42.059 -0.077 0.000 1.075 44 L HN 0.761 nan 8.230 nan 0.000 0.479 45 A N -1.140 121.619 122.820 -0.101 0.000 2.586 45 A HA 0.627 4.948 4.320 0.002 0.000 0.291 45 A C -1.246 176.321 177.584 -0.027 0.000 1.062 45 A CA -0.301 51.716 52.037 -0.034 0.000 0.666 45 A CB 1.600 20.672 19.000 0.120 0.000 1.281 45 A HN -0.175 nan 8.150 nan 0.000 0.421 46 S N 0.543 116.148 115.700 -0.160 0.000 2.689 46 S HA 0.659 5.131 4.470 0.002 0.000 0.274 46 S C -1.852 172.538 174.600 -0.351 0.000 1.176 46 S CA -0.449 57.682 58.200 -0.115 0.000 1.014 46 S CB 0.491 63.647 63.200 -0.073 0.000 1.071 46 S HN 0.755 nan 8.310 nan 0.000 0.478 47 H N 3.678 122.813 119.070 0.109 0.000 3.017 47 H HA 0.488 5.046 4.556 0.002 0.000 0.340 47 H C 0.457 175.837 175.328 0.087 0.000 1.014 47 H CA -0.444 55.664 56.048 0.101 0.000 1.341 47 H CB 1.530 31.372 29.762 0.135 0.000 1.739 47 H HN 0.804 nan 8.280 nan 0.000 0.506 48 R N 0.490 121.056 120.500 0.111 0.000 3.835 48 R HA -0.214 4.127 4.340 0.002 0.000 0.455 48 R C 0.289 176.511 176.300 -0.130 0.000 0.241 48 R CA 1.462 57.543 56.100 -0.032 0.000 1.439 48 R CB -0.645 29.612 30.300 -0.072 0.000 0.987 48 R HN 0.553 nan 8.270 nan 0.000 0.570 49 E N 0.989 120.973 120.200 -0.360 0.000 2.437 49 E HA 0.128 4.479 4.350 0.002 0.000 0.189 49 E C -0.304 176.125 176.600 -0.285 0.000 1.054 49 E CA 0.424 56.630 56.400 -0.323 0.000 0.874 49 E CB 0.083 29.576 29.700 -0.344 0.000 1.011 49 E HN 0.230 nan 8.360 nan 0.000 0.474 50 F N 1.032 121.035 119.950 0.088 0.000 2.309 50 F HA 0.223 4.752 4.527 0.003 0.000 0.366 50 F C 0.645 176.516 175.800 0.118 0.000 1.104 50 F CA -0.508 57.555 58.000 0.105 0.000 1.179 50 F CB 0.971 40.047 39.000 0.126 0.000 1.437 50 F HN -0.375 nan 8.300 nan 0.000 0.528 51 T N 1.759 116.471 114.554 0.263 0.000 2.795 51 T HA 0.380 4.731 4.350 0.002 0.000 0.282 51 T C -0.016 174.849 174.700 0.276 0.000 0.980 51 T CA -0.395 61.847 62.100 0.237 0.000 1.012 51 T CB 1.234 70.233 68.868 0.218 0.000 0.936 51 T HN 0.338 nan 8.240 nan 0.000 0.457 52 T N 3.659 118.370 114.554 0.261 0.000 2.809 52 T HA 0.453 4.805 4.350 0.002 0.000 0.284 52 T C -1.097 173.766 174.700 0.272 0.000 0.992 52 T CA -0.615 61.633 62.100 0.247 0.000 0.957 52 T CB 0.583 69.545 68.868 0.157 0.000 0.942 52 T HN 0.439 nan 8.240 nan 0.000 0.439 53 W N 1.987 123.309 121.300 0.036 0.000 2.639 53 W HA 0.663 5.324 4.660 0.002 0.000 0.347 53 W C 0.363 176.892 176.519 0.016 0.000 1.067 53 W CA -1.188 56.170 57.345 0.022 0.000 1.218 53 W CB 1.067 30.537 29.460 0.017 0.000 1.393 53 W HN 0.396 nan 8.180 nan 0.000 0.557 54 R N 1.469 122.092 120.500 0.205 0.000 2.604 54 R HA 0.865 5.206 4.340 0.002 0.000 0.287 54 R C -0.533 175.861 176.300 0.156 0.000 0.970 54 R CA -0.271 55.908 56.100 0.131 0.000 0.946 54 R CB 1.358 31.693 30.300 0.057 0.000 1.127 54 R HN 0.670 nan 8.270 nan 0.000 0.473 55 A N 2.233 125.117 122.820 0.106 0.000 2.583 55 A HA 0.509 4.830 4.320 0.002 0.000 0.299 55 A C -1.573 176.040 177.584 0.048 0.000 1.258 55 A CA -0.645 51.446 52.037 0.089 0.000 0.682 55 A CB 1.724 20.776 19.000 0.086 0.000 1.332 55 A HN 0.706 nan 8.150 nan 0.000 0.485 56 E N -0.567 119.655 120.200 0.036 0.000 2.290 56 E HA 0.549 4.900 4.350 0.002 0.000 0.274 56 E C -2.384 174.223 176.600 0.011 0.000 0.889 56 E CA -0.532 55.880 56.400 0.019 0.000 0.760 56 E CB 1.946 31.657 29.700 0.019 0.000 1.206 56 E HN 0.459 nan 8.360 nan 0.000 0.419 57 L N 4.259 125.483 121.223 0.003 0.000 2.376 57 L HA 0.355 4.696 4.340 0.002 0.000 0.275 57 L C -1.030 175.836 176.870 -0.006 0.000 0.987 57 L CA -0.074 54.764 54.840 -0.003 0.000 0.828 57 L CB 1.509 43.563 42.059 -0.009 0.000 1.249 57 L HN 0.622 nan 8.230 nan 0.000 0.409 58 D N 4.625 125.022 120.400 -0.006 0.000 2.692 58 D HA -0.204 4.437 4.640 0.002 0.000 0.233 58 D C 1.191 177.488 176.300 -0.004 0.000 1.172 58 D CA 1.613 55.610 54.000 -0.006 0.000 0.636 58 D CB -0.858 39.937 40.800 -0.009 0.000 1.028 58 D HN 1.160 nan 8.370 nan 0.000 0.419 59 G N -1.056 107.743 108.800 -0.002 0.000 2.179 59 G HA2 -0.334 3.628 3.960 0.002 0.000 0.260 59 G HA3 -0.334 3.628 3.960 0.002 0.000 0.260 59 G C 0.210 175.109 174.900 -0.002 0.000 0.977 59 G CA 0.605 45.704 45.100 -0.001 0.000 0.641 59 G HN 0.429 nan 8.290 nan 0.000 0.533 60 K N 1.004 121.402 120.400 -0.003 0.000 2.270 60 K HA 0.484 4.805 4.320 0.002 0.000 0.255 60 K C -2.741 173.857 176.600 -0.004 0.000 0.936 60 K CA -1.954 54.330 56.287 -0.006 0.000 0.809 60 K CB 2.967 35.461 32.500 -0.011 0.000 1.131 60 K HN 0.059 nan 8.250 nan 0.000 0.427 61 P HA 0.175 nan 4.420 nan 0.000 0.271 61 P C -0.535 176.761 177.300 -0.007 0.000 1.216 61 P CA -0.314 62.786 63.100 -0.000 0.000 0.776 61 P CB 0.920 32.619 31.700 -0.002 0.000 0.881 62 V N 3.826 123.741 119.914 0.002 0.000 3.012 62 V HA 0.371 4.493 4.120 0.002 0.000 0.307 62 V C -0.367 175.735 176.094 0.014 0.000 1.166 62 V CA -0.755 61.541 62.300 -0.006 0.000 0.974 62 V CB 2.626 34.445 31.823 -0.006 0.000 1.040 62 V HN 0.383 nan 8.190 nan 0.000 0.428 63 I N 3.561 124.133 120.570 0.003 0.000 2.493 63 I HA 0.582 4.754 4.170 0.002 0.000 0.298 63 I C -0.532 175.615 176.117 0.050 0.000 0.998 63 I CA -0.645 60.677 61.300 0.036 0.000 1.137 63 I CB 2.063 40.074 38.000 0.018 0.000 1.310 63 I HN 0.255 nan 8.210 nan 0.000 0.445 64 V N 4.814 124.787 119.914 0.098 0.000 2.444 64 V HA 0.448 4.569 4.120 0.002 0.000 0.294 64 V C -0.488 175.691 176.094 0.142 0.000 1.022 64 V CA -0.501 61.857 62.300 0.096 0.000 0.850 64 V CB 2.056 33.919 31.823 0.067 0.000 0.992 64 V HN 0.896 nan 8.190 nan 0.000 0.426 65 C N 4.984 124.365 119.300 0.136 0.000 2.551 65 C HA 0.716 5.178 4.460 0.002 0.000 0.332 65 C C 0.447 175.541 174.990 0.174 0.000 1.139 65 C CA -0.334 58.785 59.018 0.168 0.000 1.328 65 C CB 1.096 28.930 27.740 0.157 0.000 1.903 65 C HN 1.053 nan 8.230 nan 0.000 0.459 66 S N 3.208 119.029 115.700 0.202 0.000 2.601 66 S HA 0.457 4.928 4.470 0.002 0.000 0.271 66 S C 0.889 175.668 174.600 0.298 0.000 1.305 66 S CA 0.361 58.674 58.200 0.189 0.000 1.022 66 S CB 1.421 64.703 63.200 0.136 0.000 0.940 66 S HN 1.058 nan 8.310 nan 0.000 0.525 67 T N -1.653 113.035 114.554 0.224 0.000 2.990 67 T HA 0.516 4.867 4.350 0.002 0.000 0.250 67 T C 1.224 176.045 174.700 0.202 0.000 1.041 67 T CA 0.380 62.653 62.100 0.288 0.000 1.010 67 T CB -0.951 68.003 68.868 0.144 0.000 1.003 67 T HN 1.889 nan 8.240 nan 0.000 0.499 68 G N 1.645 110.468 108.800 0.038 0.000 2.750 68 G HA2 -0.154 3.808 3.960 0.002 0.000 0.228 68 G HA3 -0.154 3.808 3.960 0.002 0.000 0.228 68 G C -0.533 174.355 174.900 -0.020 0.000 1.367 68 G CA -0.383 44.677 45.100 -0.066 0.000 0.871 68 G HN 0.665 nan 8.290 nan 0.000 0.560 69 I N 2.226 122.770 120.570 -0.043 0.000 2.395 69 I HA 0.533 4.704 4.170 0.002 0.000 0.289 69 I C 1.104 177.215 176.117 -0.010 0.000 1.023 69 I CA 1.047 62.332 61.300 -0.025 0.000 1.350 69 I CB 0.717 38.691 38.000 -0.043 0.000 1.409 69 I HN 2.012 nan 8.210 nan 0.000 0.507 70 G N 3.912 112.714 108.800 0.004 0.000 2.699 70 G HA2 -0.104 3.858 3.960 0.002 0.000 0.686 70 G HA3 -0.104 3.858 3.960 0.002 0.000 0.686 70 G C 0.550 175.456 174.900 0.010 0.000 1.301 70 G CA -0.439 44.665 45.100 0.007 0.000 0.816 70 G HN 0.934 nan 8.290 nan 0.000 0.595 71 G N 0.286 109.088 108.800 0.003 0.000 2.421 71 G HA2 0.083 4.045 3.960 0.002 0.000 0.216 71 G HA3 0.083 4.045 3.960 0.002 0.000 0.216 71 G C 0.164 175.063 174.900 -0.001 0.000 1.171 71 G CA 2.109 47.207 45.100 -0.004 0.000 0.775 71 G HN 0.705 nan 8.290 nan 0.000 0.543 72 P HA -0.137 nan 4.420 nan 0.000 0.214 72 P C 2.313 179.632 177.300 0.032 0.000 1.163 72 P CA 2.012 65.111 63.100 -0.002 0.000 0.889 72 P CB -0.171 31.524 31.700 -0.007 0.000 0.790 73 S N -1.765 113.969 115.700 0.057 0.000 2.368 73 S HA -0.153 4.319 4.470 0.002 0.000 0.225 73 S C 1.914 176.636 174.600 0.203 0.000 1.030 73 S CA 2.058 60.349 58.200 0.153 0.000 0.999 73 S CB -1.371 61.877 63.200 0.080 0.000 0.844 73 S HN 0.148 nan 8.310 nan 0.000 0.459 74 T N 1.574 116.185 114.554 0.094 0.000 2.788 74 T HA -0.103 4.249 4.350 0.002 0.000 0.268 74 T C 2.188 176.860 174.700 -0.047 0.000 1.044 74 T CA 1.667 63.787 62.100 0.034 0.000 1.139 74 T CB -0.540 68.320 68.868 -0.014 0.000 0.867 74 T HN 0.725 nan 8.240 nan 0.000 0.454 75 S N 1.095 116.777 115.700 -0.031 0.000 2.406 75 S HA 0.021 4.492 4.470 0.002 0.000 0.228 75 S C 2.068 176.646 174.600 -0.036 0.000 1.020 75 S CA 0.550 58.728 58.200 -0.036 0.000 0.965 75 S CB -0.687 62.575 63.200 0.104 0.000 0.798 75 S HN 0.477 nan 8.310 nan 0.000 0.488 76 I N 2.047 122.587 120.570 -0.050 0.000 2.252 76 I HA -0.107 4.064 4.170 0.002 0.000 0.245 76 I C 3.017 178.990 176.117 -0.240 0.000 1.102 76 I CA 1.213 62.432 61.300 -0.135 0.000 1.385 76 I CB -0.496 37.374 38.000 -0.217 0.000 1.064 76 I HN 0.447 nan 8.210 nan 0.000 0.414 77 A N -0.032 122.602 122.820 -0.311 0.000 1.929 77 A HA -0.088 4.233 4.320 0.002 0.000 0.216 77 A C 2.370 179.852 177.584 -0.170 0.000 1.176 77 A CA 1.227 53.045 52.037 -0.365 0.000 0.628 77 A CB -0.726 18.109 19.000 -0.276 0.000 0.816 77 A HN 0.222 nan 8.150 nan 0.000 0.444 78 V N 0.201 119.988 119.914 -0.213 0.000 2.453 78 V HA -0.190 3.931 4.120 0.002 0.000 0.247 78 V C 2.598 178.585 176.094 -0.178 0.000 1.048 78 V CA 2.277 64.357 62.300 -0.366 0.000 1.049 78 V CB -0.562 30.880 31.823 -0.636 0.000 0.672 78 V HN 0.731 nan 8.190 nan 0.000 0.457 79 E N 1.074 121.205 120.200 -0.115 0.000 2.051 79 E HA -0.237 4.114 4.350 0.002 0.000 0.192 79 E C 2.065 178.678 176.600 0.022 0.000 0.991 79 E CA 1.958 58.347 56.400 -0.018 0.000 0.799 79 E CB -0.247 29.474 29.700 0.034 0.000 0.748 79 E HN 0.679 nan 8.360 nan 0.000 0.449 80 E N -0.216 119.985 120.200 0.001 0.000 2.112 80 E HA -0.031 4.321 4.350 0.002 0.000 0.190 80 E C 2.269 178.897 176.600 0.048 0.000 0.979 80 E CA 0.637 57.051 56.400 0.024 0.000 0.814 80 E CB -0.079 29.623 29.700 0.004 0.000 0.762 80 E HN 0.273 nan 8.360 nan 0.000 0.460 81 L N 0.757 122.025 121.223 0.074 0.000 2.079 81 L HA -0.200 4.141 4.340 0.002 0.000 0.210 81 L C 2.554 179.527 176.870 0.171 0.000 1.081 81 L CA 1.076 56.002 54.840 0.145 0.000 0.752 81 L CB -0.411 41.819 42.059 0.285 0.000 0.896 81 L HN 0.159 nan 8.230 nan 0.000 0.433 82 A N -0.700 122.253 122.820 0.221 0.000 1.930 82 A HA -0.220 4.101 4.320 0.002 0.000 0.217 82 A C 2.179 179.821 177.584 0.096 0.000 1.175 82 A CA 1.231 53.380 52.037 0.187 0.000 0.627 82 A CB -0.393 18.716 19.000 0.182 0.000 0.815 82 A HN 0.468 nan 8.150 nan 0.000 0.443 83 Q N -0.597 119.248 119.800 0.076 0.000 2.234 83 Q HA -0.071 4.270 4.340 0.002 0.000 0.206 83 Q C 1.480 177.505 176.000 0.042 0.000 0.980 83 Q CA 1.164 56.999 55.803 0.053 0.000 0.869 83 Q CB -0.267 28.500 28.738 0.049 0.000 0.912 83 Q HN 0.678 nan 8.270 nan 0.000 0.436 84 L N -1.437 119.812 121.223 0.044 0.000 2.592 84 L HA 0.175 4.516 4.340 0.002 0.000 0.227 84 L C 1.122 178.002 176.870 0.016 0.000 1.127 84 L CA 0.448 55.305 54.840 0.028 0.000 0.884 84 L CB 0.394 42.469 42.059 0.028 0.000 1.065 84 L HN 0.368 nan 8.230 nan 0.000 0.457 85 G N -0.278 108.533 108.800 0.018 0.000 2.192 85 G HA2 -0.170 3.791 3.960 0.002 0.000 0.193 85 G HA3 -0.170 3.791 3.960 0.002 0.000 0.193 85 G C 0.137 175.017 174.900 -0.032 0.000 0.999 85 G CA -0.742 44.358 45.100 -0.001 0.000 0.659 85 G HN 0.048 nan 8.290 nan 0.000 0.503 86 I N 1.441 121.981 120.570 -0.049 0.000 2.452 86 I HA 0.343 4.514 4.170 0.002 0.000 0.287 86 I C 1.249 177.258 176.117 -0.180 0.000 1.079 86 I CA 0.003 61.186 61.300 -0.195 0.000 1.387 86 I CB 1.081 38.877 38.000 -0.339 0.000 1.404 86 I HN 0.052 nan 8.210 nan 0.000 0.522 87 R N 3.172 123.546 120.500 -0.209 0.000 2.373 87 R HA 0.207 4.548 4.340 0.002 0.000 0.221 87 R C -0.093 176.132 176.300 -0.126 0.000 0.893 87 R CA 0.208 56.254 56.100 -0.090 0.000 1.049 87 R CB 0.438 30.716 30.300 -0.037 0.000 1.119 87 R HN 0.495 nan 8.270 nan 0.000 0.535 88 T N 0.964 115.310 114.554 -0.347 0.000 2.881 88 T HA 0.574 4.925 4.350 0.002 0.000 0.290 88 T C -1.115 173.296 174.700 -0.482 0.000 1.000 88 T CA -0.288 61.668 62.100 -0.240 0.000 0.978 88 T CB 1.331 70.112 68.868 -0.144 0.000 0.997 88 T HN -0.158 nan 8.240 nan 0.000 0.443 89 F N 2.760 122.704 119.950 -0.010 0.000 2.496 89 F HA 0.503 5.031 4.527 0.001 0.000 0.341 89 F C -0.320 175.474 175.800 -0.011 0.000 1.134 89 F CA -0.941 57.052 58.000 -0.011 0.000 0.968 89 F CB 1.233 40.221 39.000 -0.020 0.000 1.205 89 F HN 0.225 nan 8.300 nan 0.000 0.436 90 L N 4.783 126.078 121.223 0.120 0.000 2.277 90 L HA 0.486 4.827 4.340 0.002 0.000 0.284 90 L C 0.219 177.137 176.870 0.080 0.000 1.028 90 L CA -0.749 54.135 54.840 0.073 0.000 0.835 90 L CB 0.815 42.888 42.059 0.024 0.000 1.215 90 L HN 0.470 nan 8.230 nan 0.000 0.425 91 R N 3.237 123.780 120.500 0.072 0.000 2.389 91 R HA 0.407 4.749 4.340 0.002 0.000 0.295 91 R C -0.943 175.378 176.300 0.035 0.000 1.075 91 R CA -0.418 55.715 56.100 0.055 0.000 1.005 91 R CB 1.129 31.452 30.300 0.038 0.000 0.987 91 R HN 0.477 nan 8.270 nan 0.000 0.452 92 I N 2.360 122.949 120.570 0.032 0.000 2.545 92 I HA 0.665 4.836 4.170 0.002 0.000 0.292 92 I C -0.422 175.707 176.117 0.020 0.000 1.040 92 I CA -0.055 61.258 61.300 0.021 0.000 1.068 92 I CB 2.096 40.104 38.000 0.014 0.000 1.251 92 I HN 0.699 nan 8.210 nan 0.000 0.424 93 G N 3.744 112.555 108.800 0.019 0.000 2.619 93 G HA2 0.637 4.598 3.960 0.002 0.000 0.305 93 G HA3 0.637 4.598 3.960 0.002 0.000 0.305 93 G C -1.342 173.570 174.900 0.020 0.000 1.330 93 G CA -0.085 45.026 45.100 0.019 0.000 0.789 93 G HN 0.719 nan 8.290 nan 0.000 0.487 94 T N -2.707 111.860 114.554 0.021 0.000 2.924 94 T HA 0.795 5.147 4.350 0.002 0.000 0.291 94 T C -0.431 174.287 174.700 0.030 0.000 1.045 94 T CA -0.491 61.624 62.100 0.024 0.000 1.015 94 T CB 2.138 71.018 68.868 0.020 0.000 1.103 94 T HN 1.146 nan 8.240 nan 0.000 0.496 95 T N -0.378 114.193 114.554 0.029 0.000 2.821 95 T HA 0.678 5.029 4.350 0.002 0.000 0.306 95 T C 0.310 175.026 174.700 0.027 0.000 1.313 95 T CA -0.084 62.036 62.100 0.033 0.000 1.012 95 T CB 1.202 70.085 68.868 0.025 0.000 1.298 95 T HN 1.128 nan 8.240 nan 0.000 0.502 96 G N 0.648 109.466 108.800 0.031 0.000 2.621 96 G HA2 0.683 4.645 3.960 0.002 0.000 0.271 96 G HA3 0.683 4.645 3.960 0.002 0.000 0.271 96 G C -0.337 174.562 174.900 -0.002 0.000 1.236 96 G CA -0.038 45.072 45.100 0.017 0.000 0.958 96 G HN 1.069 nan 8.290 nan 0.000 0.512 97 A N -1.106 121.700 122.820 -0.023 0.000 2.479 97 A HA 0.659 4.981 4.320 0.002 0.000 0.296 97 A C 0.232 177.788 177.584 -0.048 0.000 1.121 97 A CA -0.483 51.517 52.037 -0.063 0.000 0.743 97 A CB 1.329 20.259 19.000 -0.117 0.000 1.323 97 A HN 1.267 nan 8.150 nan 0.000 0.415 98 I N -2.793 117.730 120.570 -0.078 0.000 4.050 98 I HA 0.331 4.502 4.170 0.002 0.000 0.327 98 I C -0.486 175.597 176.117 -0.056 0.000 1.473 98 I CA -0.187 61.087 61.300 -0.043 0.000 1.124 98 I CB 0.416 38.387 38.000 -0.049 0.000 1.129 98 I HN 0.276 nan 8.210 nan 0.000 0.428 99 Q N 2.439 122.168 119.800 -0.118 0.000 2.337 99 Q HA 0.419 4.761 4.340 0.002 0.000 0.266 99 Q C -1.999 173.913 176.000 -0.147 0.000 1.023 99 Q CA -1.965 53.764 55.803 -0.123 0.000 0.829 99 Q CB 2.347 30.943 28.738 -0.236 0.000 1.306 99 Q HN 0.002 nan 8.270 nan 0.000 0.449 100 P HA -0.154 nan 4.420 nan 0.000 0.223 100 P C 0.856 178.151 177.300 -0.008 0.000 1.151 100 P CA 1.364 64.455 63.100 -0.015 0.000 0.787 100 P CB 0.109 31.829 31.700 0.033 0.000 0.788 101 H N -0.874 118.171 119.070 -0.042 0.000 2.529 101 H HA 0.155 4.712 4.556 0.002 0.000 0.277 101 H C 0.626 175.926 175.328 -0.047 0.000 0.999 101 H CA -0.104 55.929 56.048 -0.024 0.000 1.256 101 H CB -0.693 29.067 29.762 -0.004 0.000 1.402 101 H HN 0.126 nan 8.280 nan 0.000 0.566 102 I N 3.014 123.249 120.570 -0.557 0.000 2.337 102 I HA 0.072 4.243 4.170 0.002 0.000 0.291 102 I C -0.347 175.673 176.117 -0.161 0.000 1.046 102 I CA -0.171 60.846 61.300 -0.470 0.000 1.324 102 I CB 0.607 38.206 38.000 -0.669 0.000 1.409 102 I HN 0.146 nan 8.210 nan 0.000 0.494 103 N N 4.358 123.041 118.700 -0.029 0.000 2.489 103 N HA 0.373 5.114 4.740 0.002 0.000 0.284 103 N C -0.719 174.793 175.510 0.002 0.000 1.158 103 N CA -0.814 52.234 53.050 -0.003 0.000 0.965 103 N CB 1.713 40.216 38.487 0.026 0.000 1.195 103 N HN 0.213 nan 8.380 nan 0.000 0.506 104 V N 1.284 121.195 119.914 -0.006 0.000 2.617 104 V HA 0.167 4.288 4.120 0.002 0.000 0.304 104 V C 1.433 177.521 176.094 -0.010 0.000 1.040 104 V CA 1.573 63.869 62.300 -0.006 0.000 1.149 104 V CB 0.031 31.849 31.823 -0.009 0.000 0.914 104 V HN 1.091 nan 8.190 nan 0.000 0.487 105 G N 3.561 112.352 108.800 -0.015 0.000 2.254 105 G HA2 -0.174 3.787 3.960 0.002 0.000 0.225 105 G HA3 -0.174 3.787 3.960 0.002 0.000 0.225 105 G C -0.021 174.875 174.900 -0.007 0.000 1.003 105 G CA 0.010 45.082 45.100 -0.047 0.000 0.622 105 G HN 0.660 nan 8.290 nan 0.000 0.507 106 D N 0.055 120.483 120.400 0.047 0.000 2.371 106 D HA 0.532 5.174 4.640 0.002 0.000 0.242 106 D C 0.369 176.736 176.300 0.112 0.000 1.218 106 D CA 0.078 54.141 54.000 0.105 0.000 0.945 106 D CB 1.709 42.638 40.800 0.216 0.000 1.137 106 D HN 0.214 nan 8.370 nan 0.000 0.464 107 V N 1.258 121.244 119.914 0.121 0.000 2.604 107 V HA 0.351 4.472 4.120 0.002 0.000 0.305 107 V C -0.247 175.911 176.094 0.108 0.000 1.043 107 V CA -0.744 61.615 62.300 0.097 0.000 0.888 107 V CB 1.623 33.491 31.823 0.075 0.000 0.995 107 V HN 0.263 nan 8.190 nan 0.000 0.429 108 L N 5.287 126.559 121.223 0.082 0.000 2.313 108 L HA 0.651 4.992 4.340 0.002 0.000 0.283 108 L C -0.712 176.182 176.870 0.041 0.000 1.013 108 L CA -0.788 54.097 54.840 0.075 0.000 0.816 108 L CB 1.831 43.918 42.059 0.046 0.000 1.236 108 L HN 0.304 nan 8.230 nan 0.000 0.419 109 V N 1.950 121.886 119.914 0.036 0.000 2.398 109 V HA 0.337 4.458 4.120 0.002 0.000 0.286 109 V C 0.243 176.346 176.094 0.016 0.000 1.026 109 V CA -0.347 61.962 62.300 0.014 0.000 0.868 109 V CB 1.902 33.724 31.823 -0.001 0.000 0.982 109 V HN 0.730 nan 8.190 nan 0.000 0.443 110 T N 3.188 117.747 114.554 0.007 0.000 2.744 110 T HA 0.227 4.578 4.350 0.002 0.000 0.291 110 T C 1.227 175.931 174.700 0.007 0.000 0.957 110 T CA 0.170 62.272 62.100 0.004 0.000 1.002 110 T CB 1.234 70.100 68.868 -0.004 0.000 0.919 110 T HN 0.975 nan 8.240 nan 0.000 0.468 111 T N 0.637 115.198 114.554 0.011 0.000 3.014 111 T HA 0.519 4.870 4.350 0.002 0.000 0.263 111 T C 0.682 175.392 174.700 0.017 0.000 1.078 111 T CA 0.300 62.413 62.100 0.022 0.000 1.135 111 T CB 0.174 69.061 68.868 0.032 0.000 0.895 111 T HN 0.763 nan 8.240 nan 0.000 0.480 112 A N -0.111 122.709 122.820 0.001 0.000 2.567 112 A HA 0.643 4.965 4.320 0.002 0.000 0.291 112 A C -1.144 176.421 177.584 -0.032 0.000 1.048 112 A CA -0.853 51.180 52.037 -0.007 0.000 0.661 112 A CB 0.926 19.922 19.000 -0.007 0.000 1.288 112 A HN 0.198 nan 8.150 nan 0.000 0.424 113 S N -0.143 115.536 115.700 -0.036 0.000 2.500 113 S HA 0.586 5.057 4.470 0.002 0.000 0.301 113 S C -0.296 174.246 174.600 -0.096 0.000 1.092 113 S CA -0.562 57.595 58.200 -0.071 0.000 1.030 113 S CB 1.660 64.831 63.200 -0.049 0.000 1.031 113 S HN 0.984 nan 8.310 nan 0.000 0.483 114 V N 3.478 123.277 119.914 -0.191 0.000 2.529 114 V HA 0.130 4.251 4.120 0.002 0.000 0.292 114 V C 0.628 176.634 176.094 -0.146 0.000 1.028 114 V CA 0.189 62.335 62.300 -0.256 0.000 1.074 114 V CB -0.166 31.283 31.823 -0.624 0.000 0.958 114 V HN 0.701 nan 8.190 nan 0.000 0.481 115 R N 5.361 125.830 120.500 -0.050 0.000 2.593 115 R HA 0.361 4.702 4.340 0.002 0.000 0.282 115 R C -0.156 176.195 176.300 0.087 0.000 1.300 115 R CA -0.177 55.940 56.100 0.028 0.000 1.221 115 R CB 0.132 30.473 30.300 0.068 0.000 1.157 115 R HN 0.665 nan 8.270 nan 0.000 0.555 116 L N 2.326 123.609 121.223 0.100 0.000 2.978 116 L HA 0.198 4.539 4.340 0.002 0.000 0.239 116 L C 0.113 177.090 176.870 0.179 0.000 1.293 116 L CA -0.370 54.609 54.840 0.232 0.000 1.085 116 L CB -0.747 41.502 42.059 0.317 0.000 1.432 116 L HN 0.489 nan 8.230 nan 0.000 0.512 117 D N -1.245 119.232 120.400 0.129 0.000 2.553 117 D HA 0.337 4.978 4.640 0.002 0.000 0.249 117 D C 0.662 177.021 176.300 0.099 0.000 1.062 117 D CA -0.373 53.683 54.000 0.093 0.000 1.085 117 D CB 1.934 42.767 40.800 0.055 0.000 1.350 117 D HN -0.056 nan 8.370 nan 0.000 0.575 118 G N -0.930 107.908 108.800 0.064 0.000 2.651 118 G HA2 0.218 4.180 3.960 0.002 0.000 0.207 118 G HA3 0.218 4.180 3.960 0.002 0.000 0.207 118 G C 1.302 176.196 174.900 -0.010 0.000 1.131 118 G CA 0.617 45.753 45.100 0.061 0.000 0.816 118 G HN 0.617 nan 8.290 nan 0.000 0.534 119 A N 1.714 124.481 122.820 -0.088 0.000 1.969 119 A HA -0.003 4.318 4.320 0.002 0.000 0.218 119 A C 2.672 180.328 177.584 0.121 0.000 1.169 119 A CA 2.390 54.325 52.037 -0.170 0.000 0.635 119 A CB -0.649 18.318 19.000 -0.055 0.000 0.810 119 A HN 0.700 nan 8.150 nan 0.000 0.445 120 S N 0.266 116.059 115.700 0.156 0.000 2.399 120 S HA -0.110 4.361 4.470 0.002 0.000 0.231 120 S C 1.777 176.533 174.600 0.260 0.000 1.022 120 S CA 1.417 59.757 58.200 0.232 0.000 0.983 120 S CB -0.777 62.500 63.200 0.129 0.000 0.803 120 S HN 0.463 nan 8.310 nan 0.000 0.480 121 L N 0.894 122.247 121.223 0.216 0.000 2.265 121 L HA -0.066 4.275 4.340 0.002 0.000 0.215 121 L C 2.450 179.421 176.870 0.168 0.000 1.117 121 L CA 1.296 56.251 54.840 0.191 0.000 0.782 121 L CB -0.800 41.370 42.059 0.185 0.000 0.914 121 L HN 0.515 nan 8.230 nan 0.000 0.441 122 H N -1.726 117.294 119.070 -0.083 0.000 2.555 122 H HA -0.020 4.538 4.556 0.002 0.000 0.269 122 H C 1.412 176.376 175.328 -0.605 0.000 0.988 122 H CA 0.616 56.465 56.048 -0.331 0.000 1.178 122 H CB 0.323 29.823 29.762 -0.437 0.000 1.373 122 H HN 0.352 nan 8.280 nan 0.000 0.588 123 F N -0.164 119.809 119.950 0.039 0.000 2.637 123 F HA 0.422 4.950 4.527 0.001 0.000 0.284 123 F C 0.948 176.661 175.800 -0.146 0.000 1.105 123 F CA 0.027 57.989 58.000 -0.063 0.000 1.356 123 F CB 0.921 39.866 39.000 -0.091 0.000 1.096 123 F HN -0.036 nan 8.300 nan 0.000 0.616 124 A N 0.288 123.127 122.820 0.032 0.000 2.574 124 A HA 0.636 4.958 4.320 0.002 0.000 0.297 124 A C -2.767 174.836 177.584 0.032 0.000 1.062 124 A CA -1.475 50.510 52.037 -0.088 0.000 0.686 124 A CB 0.663 19.425 19.000 -0.396 0.000 1.285 124 A HN -0.181 nan 8.150 nan 0.000 0.403 125 P HA 0.118 nan 4.420 nan 0.000 0.271 125 P C 0.845 178.227 177.300 0.137 0.000 1.233 125 P CA -0.319 62.833 63.100 0.087 0.000 0.789 125 P CB 0.649 32.395 31.700 0.078 0.000 0.951 126 L N 1.508 122.801 121.223 0.116 0.000 2.127 126 L HA -0.206 4.136 4.340 0.002 0.000 0.211 126 L C 2.352 179.302 176.870 0.133 0.000 1.089 126 L CA 1.887 56.801 54.840 0.123 0.000 0.757 126 L CB -1.334 40.786 42.059 0.100 0.000 0.899 126 L HN 0.470 nan 8.230 nan 0.000 0.434 127 E N -0.992 119.283 120.200 0.125 0.000 2.204 127 E HA -0.276 4.075 4.350 0.002 0.000 0.195 127 E C 0.958 177.631 176.600 0.122 0.000 0.990 127 E CA 0.300 56.763 56.400 0.105 0.000 0.821 127 E CB -0.880 28.871 29.700 0.085 0.000 0.750 127 E HN 0.416 nan 8.360 nan 0.000 0.477 128 F N 4.207 124.181 119.950 0.039 0.000 2.529 128 F HA 0.158 4.686 4.527 0.001 0.000 0.365 128 F C -1.951 173.868 175.800 0.033 0.000 1.102 128 F CA -2.183 55.840 58.000 0.037 0.000 1.271 128 F CB 0.650 39.678 39.000 0.046 0.000 1.120 128 F HN -0.134 nan 8.300 nan 0.000 0.579 129 P HA 0.188 nan 4.420 nan 0.000 0.286 129 P C -1.330 176.008 177.300 0.064 0.000 1.269 129 P CA -0.479 62.565 63.100 -0.094 0.000 0.787 129 P CB 1.404 32.981 31.700 -0.204 0.000 0.920 130 A N 3.981 126.860 122.820 0.098 0.000 3.037 130 A HA 0.277 4.598 4.320 0.002 0.000 0.272 130 A C 0.245 177.861 177.584 0.052 0.000 1.723 130 A CA -0.298 51.800 52.037 0.103 0.000 1.413 130 A CB -0.953 18.085 19.000 0.063 0.000 1.112 130 A HN 0.470 nan 8.150 nan 0.000 0.606 131 V N 1.790 121.739 119.914 0.058 0.000 2.532 131 V HA 0.717 4.839 4.120 0.002 0.000 0.295 131 V C 0.621 176.747 176.094 0.053 0.000 1.041 131 V CA -0.241 62.078 62.300 0.033 0.000 0.926 131 V CB 1.451 33.274 31.823 -0.001 0.000 0.992 131 V HN 0.917 nan 8.190 nan 0.000 0.457 132 A N 4.187 127.035 122.820 0.046 0.000 2.332 132 A HA 0.388 4.709 4.320 0.002 0.000 0.258 132 A C 0.035 177.664 177.584 0.075 0.000 1.087 132 A CA -0.164 51.904 52.037 0.051 0.000 0.802 132 A CB 0.144 19.165 19.000 0.034 0.000 1.042 132 A HN 1.028 nan 8.150 nan 0.000 0.489 133 D N -0.008 120.438 120.400 0.077 0.000 2.389 133 D HA 0.166 4.807 4.640 0.002 0.000 0.247 133 D C 0.671 177.035 176.300 0.107 0.000 1.128 133 D CA -0.064 53.997 54.000 0.101 0.000 0.884 133 D CB 0.201 41.052 40.800 0.085 0.000 1.194 133 D HN 0.399 nan 8.370 nan 0.000 0.441 134 F N 2.939 122.897 119.950 0.014 0.000 2.146 134 F HA -0.075 4.453 4.527 0.002 0.000 0.298 134 F C 1.771 177.576 175.800 0.007 0.000 1.096 134 F CA 1.320 59.325 58.000 0.008 0.000 1.275 134 F CB 0.132 39.135 39.000 0.005 0.000 1.008 134 F HN 0.523 nan 8.300 nan 0.000 0.480 135 E N -0.454 119.724 120.200 -0.037 0.000 2.106 135 E HA -0.214 4.137 4.350 0.002 0.000 0.192 135 E C 2.358 178.867 176.600 -0.151 0.000 0.984 135 E CA 1.417 57.739 56.400 -0.130 0.000 0.806 135 E CB -0.471 29.238 29.700 0.015 0.000 0.750 135 E HN 0.449 nan 8.360 nan 0.000 0.458 136 C N 0.404 119.656 119.300 -0.081 0.000 2.436 136 C HA -0.113 4.348 4.460 0.002 0.000 0.277 136 C C 2.895 177.825 174.990 -0.100 0.000 1.241 136 C CA 1.179 60.159 59.018 -0.063 0.000 1.721 136 C CB -0.918 26.815 27.740 -0.011 0.000 2.043 136 C HN 0.506 nan 8.230 nan 0.000 0.472 137 T N 0.505 114.987 114.554 -0.121 0.000 2.720 137 T HA -0.177 4.174 4.350 0.002 0.000 0.268 137 T C 1.764 176.343 174.700 -0.202 0.000 1.037 137 T CA 2.193 64.214 62.100 -0.132 0.000 1.144 137 T CB -0.522 68.283 68.868 -0.104 0.000 0.864 137 T HN 0.608 nan 8.240 nan 0.000 0.444 138 T N 1.958 116.298 114.554 -0.357 0.000 2.684 138 T HA -0.068 4.283 4.350 0.002 0.000 0.267 138 T C 2.385 176.969 174.700 -0.193 0.000 1.036 138 T CA 1.280 63.166 62.100 -0.356 0.000 1.148 138 T CB -0.573 67.968 68.868 -0.545 0.000 0.863 138 T HN 0.448 nan 8.240 nan 0.000 0.436 139 A N 0.837 123.562 122.820 -0.157 0.000 1.972 139 A HA 0.048 4.370 4.320 0.002 0.000 0.219 139 A C 2.273 179.807 177.584 -0.082 0.000 1.169 139 A CA 1.131 53.108 52.037 -0.101 0.000 0.635 139 A CB -0.723 18.229 19.000 -0.079 0.000 0.810 139 A HN 0.484 nan 8.150 nan 0.000 0.446 140 L N -0.879 120.295 121.223 -0.081 0.000 2.109 140 L HA -0.093 4.248 4.340 0.002 0.000 0.207 140 L C 2.436 179.268 176.870 -0.063 0.000 1.086 140 L CA 0.663 55.466 54.840 -0.062 0.000 0.760 140 L CB -0.372 41.657 42.059 -0.049 0.000 0.910 140 L HN 0.225 nan 8.230 nan 0.000 0.437 141 V N -0.302 119.568 119.914 -0.074 0.000 2.379 141 V HA -0.214 3.907 4.120 0.002 0.000 0.245 141 V C 2.283 178.339 176.094 -0.063 0.000 1.044 141 V CA 1.624 63.885 62.300 -0.065 0.000 1.036 141 V CB -0.386 31.395 31.823 -0.069 0.000 0.664 141 V HN 0.432 nan 8.190 nan 0.000 0.453 142 E N 0.233 120.391 120.200 -0.070 0.000 2.208 142 E HA -0.095 4.256 4.350 0.002 0.000 0.193 142 E C 2.284 178.850 176.600 -0.058 0.000 0.988 142 E CA 1.066 57.430 56.400 -0.060 0.000 0.828 142 E CB -0.210 29.453 29.700 -0.062 0.000 0.763 142 E HN 0.595 nan 8.360 nan 0.000 0.478 143 A N 1.507 124.290 122.820 -0.063 0.000 1.929 143 A HA -0.022 4.299 4.320 0.002 0.000 0.216 143 A C 2.379 179.917 177.584 -0.076 0.000 1.176 143 A CA 1.402 53.401 52.037 -0.065 0.000 0.628 143 A CB -0.415 18.547 19.000 -0.063 0.000 0.816 143 A HN 0.269 nan 8.150 nan 0.000 0.444 144 A N -0.616 122.160 122.820 -0.074 0.000 1.969 144 A HA -0.113 4.208 4.320 0.002 0.000 0.218 144 A C 2.138 179.677 177.584 -0.075 0.000 1.169 144 A CA 1.745 53.733 52.037 -0.082 0.000 0.635 144 A CB -0.325 18.638 19.000 -0.062 0.000 0.810 144 A HN 0.348 nan 8.150 nan 0.000 0.445 145 K N 0.491 120.855 120.400 -0.060 0.000 2.217 145 K HA -0.088 4.233 4.320 0.002 0.000 0.202 145 K C 2.322 178.894 176.600 -0.047 0.000 1.051 145 K CA 1.472 57.730 56.287 -0.048 0.000 0.952 145 K CB -0.161 32.314 32.500 -0.040 0.000 0.736 145 K HN 0.634 nan 8.250 nan 0.000 0.453 146 S N 1.092 116.760 115.700 -0.054 0.000 2.371 146 S HA -0.135 4.336 4.470 0.002 0.000 0.224 146 S C 2.125 176.692 174.600 -0.056 0.000 1.029 146 S CA 1.093 59.263 58.200 -0.049 0.000 0.978 146 S CB -0.635 62.536 63.200 -0.048 0.000 0.833 146 S HN 0.462 nan 8.310 nan 0.000 0.466 147 I N -1.768 118.751 120.570 -0.084 0.000 3.059 147 I HA 0.461 4.632 4.170 0.002 0.000 0.270 147 I C 1.619 177.686 176.117 -0.084 0.000 1.238 147 I CA 0.683 61.921 61.300 -0.104 0.000 1.478 147 I CB -0.342 37.549 38.000 -0.182 0.000 1.097 147 I HN 0.478 nan 8.210 nan 0.000 0.455 148 G N 1.167 109.928 108.800 -0.066 0.000 2.163 148 G HA2 -0.142 3.819 3.960 0.002 0.000 0.213 148 G HA3 -0.142 3.819 3.960 0.002 0.000 0.213 148 G C 0.451 175.365 174.900 0.023 0.000 0.991 148 G CA -0.099 44.991 45.100 -0.017 0.000 0.653 148 G HN 0.904 nan 8.290 nan 0.000 0.518 149 A N 0.269 123.093 122.820 0.007 0.000 2.448 149 A HA 0.624 4.946 4.320 0.002 0.000 0.239 149 A C 1.062 178.671 177.584 0.042 0.000 1.080 149 A CA 1.386 53.498 52.037 0.125 0.000 0.779 149 A CB 0.225 19.267 19.000 0.069 0.000 1.026 149 A HN 1.863 nan 8.150 nan 0.000 0.499 150 T N 0.421 114.999 114.554 0.040 0.000 2.738 150 T HA 0.541 4.893 4.350 0.002 0.000 0.298 150 T C -0.102 174.510 174.700 -0.147 0.000 0.962 150 T CA -0.197 61.868 62.100 -0.058 0.000 0.972 150 T CB -0.037 68.805 68.868 -0.044 0.000 0.928 150 T HN 0.549 nan 8.240 nan 0.000 0.474 151 T N 4.686 119.106 114.554 -0.223 0.000 2.855 151 T HA 0.481 4.832 4.350 0.002 0.000 0.281 151 T C -0.934 173.544 174.700 -0.369 0.000 1.007 151 T CA -0.572 61.410 62.100 -0.197 0.000 1.009 151 T CB 0.794 69.609 68.868 -0.089 0.000 0.983 151 T HN 0.781 nan 8.240 nan 0.000 0.455 152 H N -0.026 119.060 119.070 0.026 0.000 2.538 152 H HA 0.635 5.192 4.556 0.002 0.000 0.353 152 H C -0.896 174.444 175.328 0.021 0.000 1.109 152 H CA -0.714 55.356 56.048 0.036 0.000 1.192 152 H CB 1.423 31.207 29.762 0.035 0.000 1.555 152 H HN 0.272 nan 8.280 nan 0.000 0.518 153 V N 3.156 123.149 119.914 0.132 0.000 2.407 153 V HA 0.787 4.908 4.120 0.002 0.000 0.291 153 V C 0.366 176.503 176.094 0.071 0.000 1.018 153 V CA 0.016 62.359 62.300 0.072 0.000 0.842 153 V CB 1.066 32.914 31.823 0.042 0.000 0.996 153 V HN 1.073 nan 8.190 nan 0.000 0.426 154 G N 3.341 112.170 108.800 0.049 0.000 2.428 154 G HA2 0.459 4.420 3.960 0.002 0.000 0.305 154 G HA3 0.459 4.420 3.960 0.002 0.000 0.305 154 G C -1.463 173.439 174.900 0.004 0.000 1.260 154 G CA -0.489 44.631 45.100 0.033 0.000 0.853 154 G HN 0.405 nan 8.290 nan 0.000 0.480 155 V N 0.866 120.772 119.914 -0.013 0.000 2.546 155 V HA 0.571 4.692 4.120 0.002 0.000 0.284 155 V C 0.376 176.420 176.094 -0.084 0.000 1.050 155 V CA -0.015 62.257 62.300 -0.047 0.000 0.981 155 V CB 1.258 33.050 31.823 -0.053 0.000 0.990 155 V HN 0.735 nan 8.190 nan 0.000 0.474 156 T N 3.872 118.364 114.554 -0.102 0.000 2.855 156 T HA 0.657 5.009 4.350 0.002 0.000 0.281 156 T C -0.017 174.557 174.700 -0.211 0.000 1.007 156 T CA -0.274 61.744 62.100 -0.136 0.000 1.009 156 T CB 1.620 70.440 68.868 -0.080 0.000 0.983 156 T HN 0.898 nan 8.240 nan 0.000 0.455 157 A N 2.086 124.722 122.820 -0.306 0.000 2.260 157 A HA 0.643 4.965 4.320 0.002 0.000 0.308 157 A C 0.225 177.739 177.584 -0.116 0.000 1.254 157 A CA -0.495 51.311 52.037 -0.385 0.000 0.874 157 A CB 0.542 19.097 19.000 -0.742 0.000 1.153 157 A HN 0.625 nan 8.150 nan 0.000 0.527 158 S N 1.794 117.450 115.700 -0.074 0.000 2.566 158 S HA 0.549 5.020 4.470 0.002 0.000 0.324 158 S C -0.276 174.348 174.600 0.039 0.000 1.081 158 S CA -0.340 57.863 58.200 0.005 0.000 1.105 158 S CB 0.522 63.713 63.200 -0.015 0.000 0.981 158 S HN 1.002 nan 8.310 nan 0.000 0.464 159 S N 3.255 118.985 115.700 0.050 0.000 2.472 159 S HA 0.369 4.840 4.470 0.002 0.000 0.303 159 S C 0.394 174.988 174.600 -0.010 0.000 1.099 159 S CA -0.612 57.595 58.200 0.011 0.000 1.077 159 S CB 1.197 64.348 63.200 -0.080 0.000 1.031 159 S HN 0.696 nan 8.310 nan 0.000 0.487 160 D N 2.095 122.493 120.400 -0.005 0.000 2.371 160 D HA 0.081 4.722 4.640 0.002 0.000 0.221 160 D C 0.798 177.087 176.300 -0.018 0.000 0.986 160 D CA 0.935 54.935 54.000 0.001 0.000 0.899 160 D CB 0.137 40.952 40.800 0.025 0.000 0.902 160 D HN 0.719 nan 8.370 nan 0.000 0.530 161 T N -3.884 110.627 114.554 -0.072 0.000 2.907 161 T HA 0.291 4.642 4.350 0.002 0.000 0.292 161 T C 0.551 175.203 174.700 -0.081 0.000 1.043 161 T CA -0.903 61.168 62.100 -0.047 0.000 1.003 161 T CB 1.350 70.176 68.868 -0.069 0.000 1.084 161 T HN -0.138 nan 8.240 nan 0.000 0.483 162 F N 0.363 120.196 119.950 -0.196 0.000 2.270 162 F HA 0.177 4.705 4.527 0.002 0.000 0.295 162 F C 1.132 176.638 175.800 -0.489 0.000 1.087 162 F CA 0.759 58.538 58.000 -0.368 0.000 1.365 162 F CB -0.165 38.557 39.000 -0.462 0.000 1.056 162 F HN 0.707 nan 8.300 nan 0.000 0.506 163 Y N 0.692 120.950 120.300 -0.070 0.000 2.304 163 Y HA 0.108 4.659 4.550 0.002 0.000 0.265 163 Y C -0.374 175.351 175.900 -0.291 0.000 1.074 163 Y CA 0.617 58.620 58.100 -0.161 0.000 1.102 163 Y CB -1.957 36.497 38.460 -0.010 0.000 1.037 163 Y HN -0.188 nan 8.280 nan 0.000 0.484 164 P HA -0.092 nan 4.420 nan 0.000 0.217 164 P C 1.427 178.483 177.300 -0.406 0.000 1.150 164 P CA 2.164 65.129 63.100 -0.225 0.000 0.832 164 P CB -0.218 31.401 31.700 -0.135 0.000 0.787 165 G N -0.143 108.317 108.800 -0.565 0.000 2.598 165 G HA2 -0.172 3.789 3.960 0.002 0.000 0.215 165 G HA3 -0.172 3.789 3.960 0.002 0.000 0.215 165 G C 1.286 175.808 174.900 -0.630 0.000 1.131 165 G CA 0.199 44.753 45.100 -0.910 0.000 0.785 165 G HN 0.373 nan 8.290 nan 0.000 0.539 166 Q N -0.322 119.061 119.800 -0.695 0.000 2.189 166 Q HA 0.200 4.541 4.340 0.002 0.000 0.221 166 Q C -0.125 175.560 176.000 -0.525 0.000 0.848 166 Q CA -0.328 54.820 55.803 -1.092 0.000 1.007 166 Q CB 0.456 28.459 28.738 -1.224 0.000 1.116 166 Q HN 0.486 nan 8.270 nan 0.000 0.481 167 E N 1.773 121.788 120.200 -0.309 0.000 2.228 167 E HA -0.233 4.119 4.350 0.002 0.000 0.213 167 E C -0.846 175.618 176.600 -0.226 0.000 1.282 167 E CA 0.330 56.608 56.400 -0.203 0.000 0.707 167 E CB -0.384 29.347 29.700 0.051 0.000 1.150 167 E HN 0.367 nan 8.360 nan 0.000 0.362 168 R N 0.196 120.518 120.500 -0.297 0.000 2.297 168 R HA 0.222 4.563 4.340 0.002 0.000 0.308 168 R C 0.204 176.360 176.300 -0.240 0.000 1.029 168 R CA -0.179 55.834 56.100 -0.144 0.000 0.929 168 R CB 0.540 30.802 30.300 -0.063 0.000 1.046 168 R HN 0.198 nan 8.270 nan 0.000 0.461 169 Y N 0.255 120.580 120.300 0.041 0.000 2.481 169 Y HA 0.036 4.587 4.550 0.002 0.000 0.247 169 Y C 0.441 176.363 175.900 0.037 0.000 1.151 169 Y CA -0.377 57.743 58.100 0.033 0.000 1.238 169 Y CB 0.643 39.113 38.460 0.018 0.000 1.179 169 Y HN 0.522 nan 8.280 nan 0.000 0.524 170 D N 1.183 121.683 120.400 0.166 0.000 2.741 170 D HA 0.100 4.741 4.640 0.002 0.000 0.233 170 D C 0.082 176.437 176.300 0.092 0.000 1.160 170 D CA 0.193 54.273 54.000 0.132 0.000 1.003 170 D CB 0.039 40.924 40.800 0.142 0.000 1.064 170 D HN 0.216 nan 8.370 nan 0.000 0.503 171 T N -3.669 110.910 114.554 0.042 0.000 2.812 171 T HA 0.168 4.519 4.350 0.002 0.000 0.294 171 T C 0.759 175.463 174.700 0.006 0.000 1.159 171 T CA -0.942 61.138 62.100 -0.034 0.000 1.008 171 T CB 1.318 70.138 68.868 -0.080 0.000 1.289 171 T HN 0.111 nan 8.240 nan 0.000 0.514 172 Y N 1.630 121.865 120.300 -0.109 0.000 2.114 172 Y HA -0.186 4.365 4.550 0.002 0.000 0.282 172 Y C 2.711 178.590 175.900 -0.035 0.000 1.165 172 Y CA 2.723 60.782 58.100 -0.069 0.000 1.148 172 Y CB -0.288 38.122 38.460 -0.083 0.000 0.972 172 Y HN 0.763 nan 8.280 nan 0.000 0.504 173 S N -0.975 114.571 115.700 -0.258 0.000 2.425 173 S HA 0.129 4.601 4.470 0.002 0.000 0.225 173 S C 1.782 176.299 174.600 -0.139 0.000 1.024 173 S CA 0.599 58.621 58.200 -0.296 0.000 0.951 173 S CB -0.507 62.617 63.200 -0.128 0.000 0.796 173 S HN 1.039 nan 8.310 nan 0.000 0.498 174 G N 2.222 110.993 108.800 -0.049 0.000 2.160 174 G HA2 -0.296 3.665 3.960 0.002 0.000 0.251 174 G HA3 -0.296 3.665 3.960 0.002 0.000 0.251 174 G C -0.037 174.951 174.900 0.146 0.000 1.008 174 G CA 0.426 45.556 45.100 0.050 0.000 0.724 174 G HN 1.021 nan 8.290 nan 0.000 0.514 175 R N -1.803 118.745 120.500 0.080 0.000 2.836 175 R HA 0.816 5.157 4.340 0.002 0.000 0.269 175 R C -1.510 174.785 176.300 -0.008 0.000 1.010 175 R CA -0.889 55.290 56.100 0.132 0.000 0.930 175 R CB 1.855 32.208 30.300 0.089 0.000 1.218 175 R HN 0.356 nan 8.270 nan 0.000 0.473 176 V N 1.802 121.738 119.914 0.037 0.000 2.638 176 V HA 0.274 4.395 4.120 0.002 0.000 0.306 176 V C 0.023 176.181 176.094 0.105 0.000 1.052 176 V CA -1.033 61.253 62.300 -0.023 0.000 0.885 176 V CB 1.737 33.441 31.823 -0.198 0.000 0.999 176 V HN 0.663 nan 8.190 nan 0.000 0.424 177 V N 5.621 125.614 119.914 0.131 0.000 2.928 177 V HA 0.028 4.149 4.120 0.002 0.000 0.307 177 V C 1.922 178.118 176.094 0.169 0.000 1.105 177 V CA 0.918 63.312 62.300 0.157 0.000 1.223 177 V CB 0.889 32.827 31.823 0.193 0.000 0.930 177 V HN 0.994 nan 8.190 nan 0.000 0.499 178 R N 3.320 123.894 120.500 0.123 0.000 2.119 178 R HA -0.272 4.069 4.340 0.002 0.000 0.246 178 R C 1.974 178.318 176.300 0.073 0.000 1.146 178 R CA 2.790 58.944 56.100 0.090 0.000 0.962 178 R CB -0.604 29.735 30.300 0.066 0.000 0.863 178 R HN 0.997 nan 8.270 nan 0.000 0.442 179 H N -0.870 118.173 119.070 -0.044 0.000 2.422 179 H HA -0.130 4.427 4.556 0.002 0.000 0.298 179 H C 0.985 176.111 175.328 -0.337 0.000 1.098 179 H CA 2.252 58.170 56.048 -0.216 0.000 1.315 179 H CB -0.128 29.447 29.762 -0.312 0.000 1.382 179 H HN 0.294 nan 8.280 nan 0.000 0.523 180 F N -0.184 119.782 119.950 0.027 0.000 2.695 180 F HA 0.236 4.764 4.527 0.002 0.000 0.303 180 F C 0.887 176.674 175.800 -0.022 0.000 1.091 180 F CA -0.266 57.719 58.000 -0.025 0.000 1.300 180 F CB 0.364 39.391 39.000 0.045 0.000 1.071 180 F HN -0.162 nan 8.300 nan 0.000 0.578 181 K N 0.554 121.028 120.400 0.125 0.000 2.379 181 K HA 0.257 4.578 4.320 0.002 0.000 0.284 181 K C 1.173 177.794 176.600 0.035 0.000 1.044 181 K CA 0.804 57.167 56.287 0.127 0.000 0.974 181 K CB 0.524 33.093 32.500 0.114 0.000 0.962 181 K HN 0.364 nan 8.250 nan 0.000 0.474 182 G N 2.001 110.835 108.800 0.056 0.000 2.189 182 G HA2 -0.362 3.599 3.960 0.002 0.000 0.267 182 G HA3 -0.362 3.599 3.960 0.002 0.000 0.267 182 G C 0.909 175.730 174.900 -0.131 0.000 0.975 182 G CA 1.063 46.146 45.100 -0.028 0.000 0.644 182 G HN 0.717 nan 8.290 nan 0.000 0.537 183 S N -0.569 115.045 115.700 -0.144 0.000 2.383 183 S HA 0.015 4.486 4.470 0.002 0.000 0.227 183 S C 2.274 176.567 174.600 -0.512 0.000 1.026 183 S CA 1.693 59.650 58.200 -0.406 0.000 0.981 183 S CB -0.305 62.793 63.200 -0.171 0.000 0.818 183 S HN 0.679 nan 8.310 nan 0.000 0.472 184 M N 1.646 121.215 119.600 -0.052 0.000 2.080 184 M HA -0.165 4.316 4.480 0.002 0.000 0.260 184 M C 2.453 178.749 176.300 -0.006 0.000 1.068 184 M CA 2.225 57.607 55.300 0.136 0.000 1.109 184 M CB -0.313 32.442 32.600 0.258 0.000 1.342 184 M HN 0.553 nan 8.290 nan 0.000 0.405 185 E N -0.199 119.966 120.200 -0.057 0.000 2.106 185 E HA -0.224 4.128 4.350 0.002 0.000 0.192 185 E C 1.677 178.214 176.600 -0.104 0.000 0.984 185 E CA 1.130 57.498 56.400 -0.052 0.000 0.806 185 E CB -0.038 29.636 29.700 -0.045 0.000 0.750 185 E HN 0.554 nan 8.360 nan 0.000 0.458 186 E N 0.183 120.231 120.200 -0.254 0.000 2.038 186 E HA -0.205 4.146 4.350 0.002 0.000 0.195 186 E C 1.901 178.438 176.600 -0.106 0.000 1.000 186 E CA 1.388 57.615 56.400 -0.288 0.000 0.803 186 E CB -0.527 28.824 29.700 -0.581 0.000 0.750 186 E HN 0.531 nan 8.360 nan 0.000 0.448 187 W N 1.513 122.807 121.300 -0.010 0.000 2.358 187 W HA -0.176 4.485 4.660 0.002 0.000 0.303 187 W C 2.601 179.084 176.519 -0.059 0.000 1.208 187 W CA 0.245 57.561 57.345 -0.049 0.000 1.274 187 W CB -0.350 29.043 29.460 -0.111 0.000 1.138 187 W HN 0.160 nan 8.180 nan 0.000 0.515 188 Q N 0.455 120.345 119.800 0.151 0.000 2.061 188 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 188 Q C 2.496 178.536 176.000 0.065 0.000 0.984 188 Q CA 1.835 57.685 55.803 0.077 0.000 0.846 188 Q CB -0.613 28.154 28.738 0.049 0.000 0.902 188 Q HN 0.341 nan 8.270 nan 0.000 0.421 189 A N 0.268 123.118 122.820 0.049 0.000 2.067 189 A HA -0.090 4.231 4.320 0.002 0.000 0.219 189 A C 1.818 179.433 177.584 0.051 0.000 1.158 189 A CA 1.006 53.063 52.037 0.035 0.000 0.661 189 A CB -0.264 18.741 19.000 0.008 0.000 0.801 189 A HN 0.297 nan 8.150 nan 0.000 0.452 190 M N -1.436 118.216 119.600 0.086 0.000 2.561 190 M HA 0.174 4.656 4.480 0.002 0.000 0.238 190 M C 1.301 177.648 176.300 0.079 0.000 1.131 190 M CA 0.780 56.139 55.300 0.097 0.000 1.046 190 M CB 0.358 33.059 32.600 0.168 0.000 1.532 190 M HN 0.601 nan 8.290 nan 0.000 0.497 191 G N 0.576 109.419 108.800 0.071 0.000 2.157 191 G HA2 -0.197 3.764 3.960 0.002 0.000 0.239 191 G HA3 -0.197 3.764 3.960 0.002 0.000 0.239 191 G C 0.058 174.981 174.900 0.039 0.000 0.982 191 G CA -0.252 44.883 45.100 0.059 0.000 0.650 191 G HN 0.290 nan 8.290 nan 0.000 0.527 192 V N 1.902 121.834 119.914 0.030 0.000 2.599 192 V HA 0.189 4.310 4.120 0.002 0.000 0.300 192 V C 1.875 177.923 176.094 -0.078 0.000 1.034 192 V CA 1.149 63.422 62.300 -0.045 0.000 1.115 192 V CB 1.172 32.938 31.823 -0.095 0.000 0.934 192 V HN 0.407 nan 8.190 nan 0.000 0.485 193 M N 3.256 122.795 119.600 -0.101 0.000 2.287 193 M HA 0.093 4.575 4.480 0.002 0.000 0.266 193 M C 0.669 176.877 176.300 -0.154 0.000 1.079 193 M CA 1.078 56.305 55.300 -0.123 0.000 1.146 193 M CB -0.014 32.528 32.600 -0.096 0.000 1.374 193 M HN 0.957 nan 8.290 nan 0.000 0.435 194 N N -1.636 116.955 118.700 -0.181 0.000 3.185 194 N HA 0.157 4.898 4.740 0.002 0.000 0.238 194 N C -1.965 173.400 175.510 -0.243 0.000 1.451 194 N CA -0.689 52.260 53.050 -0.169 0.000 0.888 194 N CB 1.082 39.522 38.487 -0.079 0.000 1.413 194 N HN -0.007 nan 8.380 nan 0.000 0.511 195 Y N -0.306 119.955 120.300 -0.064 0.000 2.361 195 Y HA 0.460 5.011 4.550 0.002 0.000 0.332 195 Y C 0.469 176.330 175.900 -0.065 0.000 1.101 195 Y CA -0.172 57.880 58.100 -0.080 0.000 1.137 195 Y CB 1.562 39.962 38.460 -0.099 0.000 1.207 195 Y HN 0.770 nan 8.280 nan 0.000 0.463 196 E N 0.078 120.350 120.200 0.120 0.000 2.368 196 E HA 0.490 4.841 4.350 0.002 0.000 0.257 196 E C -0.982 175.652 176.600 0.058 0.000 1.022 196 E CA -0.788 55.656 56.400 0.074 0.000 0.886 196 E CB 1.116 30.842 29.700 0.044 0.000 1.740 196 E HN 0.513 nan 8.360 nan 0.000 0.456 197 M N -0.654 118.970 119.600 0.040 0.000 2.327 197 M HA 0.340 4.821 4.480 0.002 0.000 0.365 197 M C -0.139 176.172 176.300 0.017 0.000 0.992 197 M CA 0.200 55.517 55.300 0.029 0.000 0.985 197 M CB 0.752 33.374 32.600 0.037 0.000 1.673 197 M HN 0.495 nan 8.290 nan 0.000 0.586 198 E N -0.392 119.815 120.200 0.011 0.000 2.467 198 E HA 0.067 4.418 4.350 0.002 0.000 0.213 198 E C 1.829 178.420 176.600 -0.016 0.000 0.823 198 E CA 0.644 57.043 56.400 -0.001 0.000 1.233 198 E CB 0.443 30.145 29.700 0.002 0.000 1.233 198 E HN 0.312 nan 8.360 nan 0.000 0.585 199 S N 0.725 116.419 115.700 -0.011 0.000 2.402 199 S HA -0.053 4.418 4.470 0.002 0.000 0.229 199 S C 2.173 176.759 174.600 -0.024 0.000 1.021 199 S CA 0.889 59.077 58.200 -0.019 0.000 0.974 199 S CB -0.164 63.028 63.200 -0.014 0.000 0.800 199 S HN 0.220 nan 8.310 nan 0.000 0.484 200 A N 1.803 124.614 122.820 -0.014 0.000 1.902 200 A HA -0.011 4.310 4.320 0.002 0.000 0.217 200 A C 2.427 180.004 177.584 -0.011 0.000 1.181 200 A CA 2.043 54.079 52.037 -0.002 0.000 0.623 200 A CB -1.642 17.367 19.000 0.014 0.000 0.818 200 A HN 0.559 nan 8.150 nan 0.000 0.443 201 T N 0.134 114.671 114.554 -0.028 0.000 2.674 201 T HA -0.139 4.212 4.350 0.002 0.000 0.265 201 T C 1.894 176.489 174.700 -0.175 0.000 1.039 201 T CA 1.576 63.634 62.100 -0.070 0.000 1.150 201 T CB -0.467 68.369 68.868 -0.053 0.000 0.864 201 T HN 0.362 nan 8.240 nan 0.000 0.427 202 L N 0.985 122.115 121.223 -0.155 0.000 1.989 202 L HA -0.034 4.308 4.340 0.002 0.000 0.211 202 L C 2.237 179.000 176.870 -0.178 0.000 1.071 202 L CA 1.725 56.439 54.840 -0.209 0.000 0.749 202 L CB -0.680 41.291 42.059 -0.146 0.000 0.890 202 L HN 0.244 nan 8.230 nan 0.000 0.431 203 L N -1.192 119.979 121.223 -0.086 0.000 2.046 203 L HA -0.189 4.152 4.340 0.002 0.000 0.208 203 L C 2.390 179.256 176.870 -0.008 0.000 1.077 203 L CA 1.755 56.578 54.840 -0.028 0.000 0.747 203 L CB -1.127 40.936 42.059 0.007 0.000 0.896 203 L HN 0.317 nan 8.230 nan 0.000 0.432 204 T N 0.433 114.977 114.554 -0.018 0.000 2.777 204 T HA -0.193 4.158 4.350 0.002 0.000 0.266 204 T C 1.821 176.436 174.700 -0.141 0.000 1.040 204 T CA 1.789 63.900 62.100 0.018 0.000 1.141 204 T CB -0.194 68.703 68.868 0.047 0.000 0.868 204 T HN 0.447 nan 8.240 nan 0.000 0.444 205 M N -0.159 119.232 119.600 -0.348 0.000 2.394 205 M HA 0.064 4.545 4.480 0.002 0.000 0.264 205 M C 1.993 178.078 176.300 -0.359 0.000 1.073 205 M CA 1.260 56.174 55.300 -0.643 0.000 1.111 205 M CB -0.802 30.977 32.600 -1.369 0.000 1.401 205 M HN 0.158 nan 8.290 nan 0.000 0.448 206 C N 1.123 120.292 119.300 -0.218 0.000 2.519 206 C HA 0.291 4.752 4.460 0.002 0.000 0.281 206 C C 3.146 178.143 174.990 0.012 0.000 1.331 206 C CA 0.812 59.777 59.018 -0.088 0.000 1.725 206 C CB -0.798 26.917 27.740 -0.042 0.000 2.079 206 C HN 0.747 nan 8.230 nan 0.000 0.496 207 A N 0.950 123.808 122.820 0.064 0.000 2.119 207 A HA -0.056 4.265 4.320 0.002 0.000 0.217 207 A C 2.083 179.797 177.584 0.216 0.000 1.153 207 A CA 1.768 53.915 52.037 0.183 0.000 0.692 207 A CB -0.464 18.712 19.000 0.293 0.000 0.799 207 A HN 0.678 nan 8.150 nan 0.000 0.458 208 S N -1.764 113.938 115.700 0.003 0.000 2.556 208 S HA 0.163 4.634 4.470 0.002 0.000 0.216 208 S C 0.851 175.418 174.600 -0.054 0.000 0.970 208 S CA 0.093 58.190 58.200 -0.172 0.000 0.912 208 S CB 0.053 62.910 63.200 -0.572 0.000 0.790 208 S HN 0.609 nan 8.310 nan 0.000 0.504 209 Q N 0.368 120.164 119.800 -0.007 0.000 2.084 209 Q HA 0.360 4.701 4.340 0.002 0.000 0.230 209 Q C 0.622 176.648 176.000 0.043 0.000 0.806 209 Q CA 0.017 55.831 55.803 0.018 0.000 1.083 209 Q CB 1.046 29.789 28.738 0.008 0.000 1.208 209 Q HN 0.605 nan 8.270 nan 0.000 0.462 210 G N 1.456 110.291 108.800 0.059 0.000 2.160 210 G HA2 -0.276 3.685 3.960 0.002 0.000 0.251 210 G HA3 -0.276 3.685 3.960 0.002 0.000 0.251 210 G C -0.110 174.835 174.900 0.075 0.000 1.008 210 G CA 0.219 45.360 45.100 0.067 0.000 0.724 210 G HN 0.277 nan 8.290 nan 0.000 0.514 211 L N -0.282 120.994 121.223 0.087 0.000 2.325 211 L HA 0.608 4.950 4.340 0.002 0.000 0.278 211 L C 0.966 177.917 176.870 0.134 0.000 1.023 211 L CA -1.122 53.795 54.840 0.130 0.000 0.811 211 L CB 1.407 43.581 42.059 0.192 0.000 1.249 211 L HN 0.048 nan 8.230 nan 0.000 0.431 212 R N 2.020 122.601 120.500 0.135 0.000 2.357 212 R HA 0.738 5.080 4.340 0.002 0.000 0.296 212 R C -0.603 175.791 176.300 0.157 0.000 1.052 212 R CA -0.414 55.753 56.100 0.113 0.000 0.988 212 R CB 1.412 31.752 30.300 0.066 0.000 1.025 212 R HN 0.721 nan 8.270 nan 0.000 0.469 213 A N 1.442 124.334 122.820 0.120 0.000 2.488 213 A HA 0.749 5.070 4.320 0.002 0.000 0.298 213 A C -0.742 176.883 177.584 0.068 0.000 1.044 213 A CA -0.567 51.542 52.037 0.120 0.000 0.693 213 A CB 2.174 21.234 19.000 0.100 0.000 1.272 213 A HN 0.772 nan 8.150 nan 0.000 0.402 214 G N -0.091 108.743 108.800 0.057 0.000 2.730 214 G HA2 0.709 4.670 3.960 0.002 0.000 0.289 214 G HA3 0.709 4.670 3.960 0.002 0.000 0.289 214 G C -1.065 173.852 174.900 0.027 0.000 1.341 214 G CA -0.540 44.577 45.100 0.027 0.000 0.932 214 G HN 1.129 nan 8.290 nan 0.000 0.481 215 M N 1.052 120.660 119.600 0.014 0.000 2.322 215 M HA 0.644 5.125 4.480 0.002 0.000 0.286 215 M C -1.960 174.344 176.300 0.008 0.000 1.111 215 M CA -0.759 54.550 55.300 0.014 0.000 0.941 215 M CB 2.250 34.857 32.600 0.011 0.000 1.671 215 M HN 0.635 nan 8.290 nan 0.000 0.470 216 V N 4.021 123.940 119.914 0.009 0.000 2.823 216 V HA 1.053 5.175 4.120 0.002 0.000 0.312 216 V C -1.583 174.520 176.094 0.015 0.000 1.072 216 V CA 0.004 62.309 62.300 0.009 0.000 0.937 216 V CB 2.056 33.879 31.823 -0.000 0.000 1.013 216 V HN 1.085 nan 8.190 nan 0.000 0.430 217 A N 3.543 126.377 122.820 0.022 0.000 2.566 217 A HA 0.833 5.155 4.320 0.002 0.000 0.297 217 A C -0.309 177.298 177.584 0.038 0.000 1.059 217 A CA -0.085 51.968 52.037 0.027 0.000 0.691 217 A CB 1.626 20.639 19.000 0.022 0.000 1.282 217 A HN 1.613 nan 8.150 nan 0.000 0.401 218 G N 0.254 109.078 108.800 0.040 0.000 2.356 218 G HA2 0.522 4.483 3.960 0.002 0.000 0.298 218 G HA3 0.522 4.483 3.960 0.002 0.000 0.298 218 G C -0.445 174.475 174.900 0.033 0.000 1.145 218 G CA -0.312 44.817 45.100 0.048 0.000 0.850 218 G HN 0.981 nan 8.290 nan 0.000 0.487 219 V N 3.945 123.878 119.914 0.031 0.000 2.389 219 V HA 0.115 4.236 4.120 0.002 0.000 0.264 219 V C 1.237 177.336 176.094 0.009 0.000 1.049 219 V CA -0.069 62.240 62.300 0.015 0.000 0.932 219 V CB 0.641 32.468 31.823 0.006 0.000 1.011 219 V HN 0.777 nan 8.190 nan 0.000 0.475 220 I N 3.415 123.991 120.570 0.010 0.000 4.057 220 I HA 0.521 4.692 4.170 0.002 0.000 0.334 220 I C 0.266 176.387 176.117 0.007 0.000 1.308 220 I CA 0.322 61.626 61.300 0.007 0.000 1.125 220 I CB 0.883 38.889 38.000 0.011 0.000 1.034 220 I HN 0.417 nan 8.210 nan 0.000 0.401 221 V N 0.808 120.727 119.914 0.007 0.000 3.225 221 V HA 0.524 4.645 4.120 0.002 0.000 0.293 221 V C -2.029 174.064 176.094 -0.002 0.000 1.405 221 V CA -0.562 61.742 62.300 0.007 0.000 1.038 221 V CB 2.428 34.262 31.823 0.019 0.000 1.123 221 V HN 0.368 nan 8.190 nan 0.000 0.447 222 N N 2.638 121.336 118.700 -0.003 0.000 2.549 222 N HA 0.392 5.133 4.740 0.002 0.000 0.290 222 N C 0.572 176.082 175.510 -0.000 0.000 1.122 222 N CA -0.366 52.678 53.050 -0.012 0.000 0.885 222 N CB 2.145 40.615 38.487 -0.028 0.000 1.455 222 N HN 0.798 nan 8.380 nan 0.000 0.521 223 R N 0.793 121.297 120.500 0.007 0.000 2.148 223 R HA -0.033 4.309 4.340 0.002 0.000 0.223 223 R C 1.207 177.518 176.300 0.018 0.000 1.088 223 R CA 1.580 57.690 56.100 0.016 0.000 0.985 223 R CB -0.689 29.624 30.300 0.021 0.000 0.880 223 R HN 0.496 nan 8.270 nan 0.000 0.451 224 T N -1.989 112.572 114.554 0.012 0.000 3.035 224 T HA -0.051 4.300 4.350 0.002 0.000 0.268 224 T C 0.784 175.488 174.700 0.007 0.000 1.109 224 T CA 0.453 62.560 62.100 0.011 0.000 1.119 224 T CB 0.051 68.922 68.868 0.005 0.000 0.900 224 T HN 0.344 nan 8.240 nan 0.000 0.503 237 T N 1.161 115.698 114.554 -0.027 0.000 2.857 237 T HA -0.082 4.269 4.350 0.002 0.000 0.266 237 T C 1.360 176.088 174.700 0.047 0.000 1.048 237 T CA 1.532 63.625 62.100 -0.012 0.000 1.139 237 T CB 0.002 68.859 68.868 -0.019 0.000 0.874 237 T HN 0.236 nan 8.240 nan 0.000 0.455 238 E N 0.869 121.085 120.200 0.027 0.000 2.058 238 E HA -0.119 4.232 4.350 0.002 0.000 0.194 238 E C 2.301 178.923 176.600 0.037 0.000 0.997 238 E CA 1.268 57.684 56.400 0.026 0.000 0.801 238 E CB 0.008 29.713 29.700 0.008 0.000 0.746 238 E HN 0.320 nan 8.360 nan 0.000 0.450 239 S N -0.734 114.991 115.700 0.042 0.000 2.402 239 S HA -0.147 4.324 4.470 0.002 0.000 0.229 239 S C 1.644 176.298 174.600 0.090 0.000 1.021 239 S CA 0.551 58.779 58.200 0.047 0.000 0.974 239 S CB -0.325 62.898 63.200 0.038 0.000 0.800 239 S HN 0.397 nan 8.310 nan 0.000 0.484 240 H N 1.050 120.112 119.070 -0.013 0.000 2.270 240 H HA -0.086 4.471 4.556 0.002 0.000 0.299 240 H C 2.447 177.768 175.328 -0.013 0.000 1.077 240 H CA 1.438 57.479 56.048 -0.012 0.000 1.294 240 H CB -0.147 29.610 29.762 -0.008 0.000 1.371 240 H HN 0.449 nan 8.280 nan 0.000 0.491 241 A N 0.296 123.175 122.820 0.098 0.000 1.933 241 A HA -0.104 4.217 4.320 0.002 0.000 0.218 241 A C 2.692 180.276 177.584 -0.000 0.000 1.175 241 A CA 1.341 53.397 52.037 0.031 0.000 0.628 241 A CB -0.721 18.305 19.000 0.043 0.000 0.814 241 A HN 0.266 nan 8.150 nan 0.000 0.444 242 V N -0.206 119.711 119.914 0.004 0.000 2.343 242 V HA -0.249 3.872 4.120 0.002 0.000 0.247 242 V C 2.487 178.565 176.094 -0.028 0.000 1.051 242 V CA 2.404 64.696 62.300 -0.013 0.000 1.036 242 V CB -0.592 31.222 31.823 -0.014 0.000 0.654 242 V HN 0.530 nan 8.190 nan 0.000 0.451 243 K N -0.229 120.149 120.400 -0.037 0.000 2.097 243 K HA -0.077 4.244 4.320 0.002 0.000 0.206 243 K C 1.882 178.441 176.600 -0.068 0.000 1.049 243 K CA 1.401 57.655 56.287 -0.056 0.000 0.933 243 K CB -0.274 32.181 32.500 -0.074 0.000 0.717 243 K HN 0.416 nan 8.250 nan 0.000 0.442 244 I N -0.570 119.953 120.570 -0.079 0.000 2.202 244 I HA -0.239 3.932 4.170 0.002 0.000 0.242 244 I C 2.112 178.198 176.117 -0.051 0.000 1.091 244 I CA 0.799 62.053 61.300 -0.077 0.000 1.368 244 I CB -0.174 37.777 38.000 -0.081 0.000 1.058 244 I HN -0.016 nan 8.210 nan 0.000 0.410 245 V N 0.315 120.206 119.914 -0.037 0.000 2.626 245 V HA -0.176 3.945 4.120 0.002 0.000 0.252 245 V C 2.297 178.374 176.094 -0.028 0.000 1.067 245 V CA 1.475 63.759 62.300 -0.026 0.000 1.081 245 V CB 0.183 31.998 31.823 -0.013 0.000 0.686 245 V HN 0.215 nan 8.190 nan 0.000 0.468 246 V N -0.006 119.889 119.914 -0.031 0.000 2.379 246 V HA -0.159 3.962 4.120 0.002 0.000 0.245 246 V C 2.498 178.572 176.094 -0.033 0.000 1.044 246 V CA 2.116 64.398 62.300 -0.030 0.000 1.036 246 V CB -0.521 31.283 31.823 -0.031 0.000 0.664 246 V HN 0.643 nan 8.190 nan 0.000 0.453 247 E N 0.833 121.010 120.200 -0.040 0.000 2.152 247 E HA -0.102 4.249 4.350 0.002 0.000 0.192 247 E C 2.079 178.654 176.600 -0.041 0.000 0.983 247 E CA 1.449 57.824 56.400 -0.041 0.000 0.818 247 E CB -0.362 29.307 29.700 -0.051 0.000 0.758 247 E HN 0.498 nan 8.360 nan 0.000 0.467 248 A N 0.739 123.533 122.820 -0.043 0.000 1.898 248 A HA 0.047 4.368 4.320 0.002 0.000 0.216 248 A C 2.431 179.992 177.584 -0.039 0.000 1.181 248 A CA 1.746 53.756 52.037 -0.044 0.000 0.620 248 A CB -0.931 18.043 19.000 -0.043 0.000 0.819 248 A HN 0.361 nan 8.150 nan 0.000 0.442 249 A N -0.385 122.415 122.820 -0.034 0.000 1.940 249 A HA -0.184 4.137 4.320 0.002 0.000 0.219 249 A C 2.236 179.801 177.584 -0.032 0.000 1.176 249 A CA 1.628 53.645 52.037 -0.033 0.000 0.631 249 A CB -0.514 18.468 19.000 -0.030 0.000 0.814 249 A HN 0.518 nan 8.150 nan 0.000 0.446 250 R N -0.631 119.851 120.500 -0.030 0.000 2.083 250 R HA -0.135 4.206 4.340 0.002 0.000 0.237 250 R C 2.252 178.536 176.300 -0.027 0.000 1.137 250 R CA 1.872 57.957 56.100 -0.026 0.000 0.951 250 R CB -0.192 30.093 30.300 -0.026 0.000 0.851 250 R HN 0.516 nan 8.270 nan 0.000 0.434 251 R N -0.192 120.289 120.500 -0.031 0.000 2.276 251 R HA 0.025 4.367 4.340 0.002 0.000 0.203 251 R C 1.484 177.767 176.300 -0.030 0.000 1.017 251 R CA 0.531 56.613 56.100 -0.031 0.000 1.010 251 R CB 0.174 30.452 30.300 -0.038 0.000 0.900 251 R HN 0.215 nan 8.270 nan 0.000 0.469 252 L N 0.562 121.767 121.223 -0.031 0.000 2.667 252 L HA 0.207 4.549 4.340 0.002 0.000 0.232 252 L C 0.341 177.195 176.870 -0.028 0.000 1.138 252 L CA -0.247 54.575 54.840 -0.030 0.000 0.921 252 L CB 0.101 42.139 42.059 -0.035 0.000 1.180 252 L HN 0.055 nan 8.230 nan 0.000 0.487 253 L N 0.000 121.208 121.223 -0.026 0.000 2.949 253 L HA 0.000 4.341 4.340 0.002 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 253 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502