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 2ieh_1_A DATA FIRST_RESID 15 DATA SEQUENCE KGKNIQVVVR CRPFNLAERK ASAHSIVECD PVRKEVSVRT GGLADKSSRK DATA SEQUENCE TYTFDMVFGA STKQIDVYRS VVCPILDEVI MGYNCTIFAY GQTGTGKTFT DATA SEQUENCE MEGERSPNEE YTWEEDPLAG IIPRTLHQIF EKLTDNGTEF SVKVSLLEIY DATA SEQUENCE NEELFDLLNP SSDVSERLQM FDDPRNKRGV IIKGLEEITV HNKDEVYQIL DATA SEQUENCE EKGAAKRTTA ATLMNAYSSR SHSVFSVTIH MKETTIDGEE LVKIGKLNLV DATA SEQUENCE DLAGSENXXX XXXXXXXXXX XXXINQSLLT LGRVITALVE RTPHVPYRES DATA SEQUENCE KLTRILQDSL GGRTRTSIIA TISPASLNLE ETLSTLEYAH RAKNILNKPE 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.594 176.600 -0.009 0.000 0.988 15 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 15 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 16 G N 1.499 110.289 108.800 -0.017 0.000 2.578 16 G HA2 0.649 4.609 3.960 0.000 0.000 0.302 16 G HA3 0.649 4.609 3.960 0.000 0.000 0.302 16 G C -1.737 173.147 174.900 -0.027 0.000 1.243 16 G CA -0.423 44.667 45.100 -0.016 0.000 0.843 16 G HN 0.164 nan 8.290 nan 0.000 0.486 17 K N -0.151 120.234 120.400 -0.025 0.000 2.707 17 K HA 0.079 4.399 4.320 0.000 0.000 0.275 17 K C -1.225 175.361 176.600 -0.023 0.000 1.060 17 K CA -0.540 55.729 56.287 -0.030 0.000 0.969 17 K CB 1.177 33.652 32.500 -0.041 0.000 1.379 17 K HN 0.683 nan 8.250 nan 0.000 0.409 18 N N 2.179 120.863 118.700 -0.025 0.000 2.444 18 N HA 0.201 4.941 4.740 0.000 0.000 0.255 18 N C 0.103 175.602 175.510 -0.019 0.000 1.255 18 N CA -0.392 52.642 53.050 -0.027 0.000 0.933 18 N CB 0.495 38.961 38.487 -0.035 0.000 1.143 18 N HN 0.273 nan 8.380 nan 0.000 0.453 19 I N 1.851 122.408 120.570 -0.022 0.000 2.452 19 I HA 0.025 4.195 4.170 0.000 0.000 0.287 19 I C 0.344 176.459 176.117 -0.003 0.000 1.079 19 I CA 0.280 61.575 61.300 -0.009 0.000 1.387 19 I CB 0.198 38.181 38.000 -0.029 0.000 1.404 19 I HN 0.441 nan 8.210 nan 0.000 0.522 20 Q N 4.768 124.581 119.800 0.021 0.000 2.267 20 Q HA 0.474 4.814 4.340 0.000 0.000 0.255 20 Q C -0.803 175.236 176.000 0.065 0.000 0.923 20 Q CA -0.455 55.372 55.803 0.040 0.000 0.925 20 Q CB 2.245 31.011 28.738 0.045 0.000 1.195 20 Q HN 0.417 nan 8.270 nan 0.000 0.417 21 V N 3.470 123.442 119.914 0.097 0.000 2.495 21 V HA 0.481 4.601 4.120 0.000 0.000 0.298 21 V C -0.214 175.981 176.094 0.169 0.000 1.031 21 V CA -0.734 61.644 62.300 0.130 0.000 0.871 21 V CB 1.655 33.591 31.823 0.189 0.000 0.988 21 V HN 0.612 nan 8.190 nan 0.000 0.432 22 V N 3.834 123.813 119.914 0.108 0.000 2.864 22 V HA 0.869 4.989 4.120 0.000 0.000 0.314 22 V C -0.784 175.293 176.094 -0.028 0.000 1.073 22 V CA -0.595 61.782 62.300 0.129 0.000 0.956 22 V CB 2.192 34.188 31.823 0.289 0.000 1.023 22 V HN 0.496 nan 8.190 nan 0.000 0.435 23 V N 4.517 124.381 119.914 -0.084 0.000 2.555 23 V HA 0.678 4.798 4.120 0.000 0.000 0.302 23 V C -0.067 176.050 176.094 0.038 0.000 1.038 23 V CA -0.648 61.532 62.300 -0.200 0.000 0.887 23 V CB 1.768 33.285 31.823 -0.511 0.000 0.991 23 V HN 1.053 nan 8.190 nan 0.000 0.434 24 R N 3.233 123.737 120.500 0.007 0.000 2.473 24 R HA 0.471 4.811 4.340 0.000 0.000 0.303 24 R C -0.981 175.318 176.300 -0.003 0.000 1.002 24 R CA -0.333 55.800 56.100 0.054 0.000 0.884 24 R CB 1.311 31.614 30.300 0.004 0.000 1.173 24 R HN 0.815 nan 8.270 nan 0.000 0.464 25 C N 4.951 124.250 119.300 -0.002 0.000 2.536 25 C HA 0.479 4.939 4.460 0.000 0.000 0.396 25 C C 0.510 175.460 174.990 -0.067 0.000 1.279 25 C CA -0.495 58.490 59.018 -0.055 0.000 2.148 25 C CB 0.125 27.823 27.740 -0.069 0.000 2.584 25 C HN 0.961 nan 8.230 nan 0.000 0.579 26 R N 6.554 126.987 120.500 -0.112 0.000 2.536 26 R HA 0.746 5.086 4.340 0.000 0.000 0.279 26 R C -2.683 173.507 176.300 -0.183 0.000 1.001 26 R CA -1.193 54.829 56.100 -0.130 0.000 1.027 26 R CB 0.759 30.971 30.300 -0.147 0.000 1.096 26 R HN 0.552 nan 8.270 nan 0.000 0.502 27 P HA 0.102 nan 4.420 nan 0.000 0.279 27 P C -0.769 176.458 177.300 -0.122 0.000 1.276 27 P CA -0.486 62.519 63.100 -0.159 0.000 0.801 27 P CB 0.567 32.233 31.700 -0.057 0.000 1.127 28 F N 0.645 120.569 119.950 -0.045 0.000 2.459 28 F HA 0.049 4.577 4.527 0.000 0.000 0.346 28 F C 1.705 177.475 175.800 -0.050 0.000 1.128 28 F CA -0.240 57.734 58.000 -0.044 0.000 1.268 28 F CB 0.292 39.277 39.000 -0.026 0.000 1.161 28 F HN 0.379 nan 8.300 nan 0.000 0.583 29 N N 1.476 120.283 118.700 0.178 0.000 2.476 29 N HA 0.164 4.905 4.740 0.000 0.000 0.287 29 N C 0.390 175.926 175.510 0.043 0.000 1.262 29 N CA -0.632 52.455 53.050 0.061 0.000 0.980 29 N CB 0.293 38.794 38.487 0.024 0.000 1.163 29 N HN 0.306 nan 8.380 nan 0.000 0.592 30 L N -0.891 120.340 121.223 0.013 0.000 2.141 30 L HA 0.030 4.370 4.340 0.000 0.000 0.209 30 L C 2.274 179.132 176.870 -0.019 0.000 1.094 30 L CA 1.684 56.523 54.840 -0.003 0.000 0.763 30 L CB -2.120 39.938 42.059 -0.002 0.000 0.908 30 L HN 0.841 nan 8.230 nan 0.000 0.437 31 A N -0.293 122.519 122.820 -0.013 0.000 1.972 31 A HA -0.199 4.121 4.320 0.000 0.000 0.219 31 A C 2.203 179.761 177.584 -0.044 0.000 1.169 31 A CA 1.544 53.568 52.037 -0.021 0.000 0.635 31 A CB -0.287 18.707 19.000 -0.009 0.000 0.810 31 A HN 0.510 nan 8.150 nan 0.000 0.446 32 E N -0.930 119.238 120.200 -0.053 0.000 2.170 32 E HA -0.038 4.313 4.350 0.000 0.000 0.191 32 E C 2.319 178.754 176.600 -0.276 0.000 0.981 32 E CA 0.400 56.712 56.400 -0.147 0.000 0.830 32 E CB -0.073 29.577 29.700 -0.083 0.000 0.775 32 E HN 0.489 nan 8.360 nan 0.000 0.470 33 R N 1.410 121.795 120.500 -0.193 0.000 2.062 33 R HA -0.098 4.242 4.340 0.000 0.000 0.229 33 R C 2.358 178.585 176.300 -0.122 0.000 1.128 33 R CA 1.521 57.512 56.100 -0.181 0.000 0.960 33 R CB -0.215 30.037 30.300 -0.079 0.000 0.855 33 R HN 0.098 nan 8.270 nan 0.000 0.432 34 K N 0.151 120.504 120.400 -0.078 0.000 2.360 34 K HA -0.066 4.254 4.320 0.000 0.000 0.201 34 K C 1.193 177.756 176.600 -0.061 0.000 1.046 34 K CA 1.676 57.930 56.287 -0.055 0.000 0.940 34 K CB 0.024 32.502 32.500 -0.036 0.000 0.748 34 K HN 0.050 nan 8.250 nan 0.000 0.465 35 A N 1.303 124.073 122.820 -0.084 0.000 2.545 35 A HA 0.181 4.501 4.320 0.000 0.000 0.277 35 A C 0.322 177.850 177.584 -0.093 0.000 1.301 35 A CA -0.014 51.978 52.037 -0.075 0.000 0.935 35 A CB -0.003 18.958 19.000 -0.065 0.000 1.093 35 A HN 0.303 nan 8.150 nan 0.000 0.519 36 S N -0.574 115.059 115.700 -0.112 0.000 3.356 36 S HA -0.142 4.328 4.470 0.000 0.000 0.376 36 S C 0.423 174.943 174.600 -0.132 0.000 0.924 36 S CA 0.314 58.446 58.200 -0.114 0.000 1.316 36 S CB -1.712 61.448 63.200 -0.068 0.000 0.922 36 S HN 1.844 nan 8.310 nan 0.000 0.553 37 A N 3.540 126.172 122.820 -0.313 0.000 2.363 37 A HA 0.598 4.918 4.320 0.000 0.000 0.270 37 A C -0.001 177.412 177.584 -0.286 0.000 1.121 37 A CA 0.067 51.862 52.037 -0.403 0.000 0.800 37 A CB 0.170 18.609 19.000 -0.935 0.000 1.052 37 A HN 1.081 nan 8.150 nan 0.000 0.493 38 H N 0.141 119.156 119.070 -0.092 0.000 2.495 38 H HA 0.709 5.266 4.556 0.000 0.000 0.348 38 H C -0.192 175.327 175.328 0.319 0.000 1.113 38 H CA -0.385 55.724 56.048 0.100 0.000 1.195 38 H CB 1.450 31.241 29.762 0.048 0.000 1.521 38 H HN 0.441 nan 8.280 nan 0.000 0.509 39 S N 2.403 118.267 115.700 0.274 0.000 2.554 39 S HA 0.167 4.637 4.470 0.000 0.000 0.278 39 S C 0.912 175.521 174.600 0.014 0.000 1.242 39 S CA -0.898 57.373 58.200 0.118 0.000 1.051 39 S CB 0.142 63.373 63.200 0.052 0.000 0.986 39 S HN 0.778 nan 8.310 nan 0.000 0.502 40 I N 3.428 123.973 120.570 -0.042 0.000 3.904 40 I HA 0.506 4.676 4.170 0.000 0.000 0.333 40 I C -0.993 175.127 176.117 0.004 0.000 1.361 40 I CA -0.121 61.175 61.300 -0.007 0.000 1.116 40 I CB 0.367 38.356 38.000 -0.019 0.000 1.028 40 I HN 0.275 nan 8.210 nan 0.000 0.398 41 V N 1.569 121.473 119.914 -0.017 0.000 2.735 41 V HA 0.521 4.641 4.120 0.000 0.000 0.310 41 V C -0.679 175.413 176.094 -0.003 0.000 1.061 41 V CA -0.455 61.840 62.300 -0.010 0.000 0.913 41 V CB 2.198 33.993 31.823 -0.047 0.000 1.005 41 V HN 0.298 nan 8.190 nan 0.000 0.428 42 E N 2.261 122.474 120.200 0.021 0.000 2.292 42 E HA 0.559 4.909 4.350 0.000 0.000 0.272 42 E C -1.739 174.880 176.600 0.033 0.000 0.881 42 E CA -0.518 55.896 56.400 0.023 0.000 0.754 42 E CB 2.247 31.965 29.700 0.031 0.000 1.201 42 E HN 0.620 nan 8.360 nan 0.000 0.425 43 C N 1.459 120.773 119.300 0.022 0.000 2.455 43 C HA 0.466 4.926 4.460 0.000 0.000 0.320 43 C C -0.568 174.430 174.990 0.014 0.000 1.226 43 C CA -0.695 58.337 59.018 0.025 0.000 1.569 43 C CB 0.998 28.747 27.740 0.015 0.000 2.200 43 C HN 0.679 nan 8.230 nan 0.000 0.491 44 D N 2.310 122.718 120.400 0.014 0.000 2.404 44 D HA 0.301 4.941 4.640 0.000 0.000 0.267 44 D C -1.802 174.485 176.300 -0.022 0.000 1.194 44 D CA -1.496 52.504 54.000 0.000 0.000 0.910 44 D CB 1.433 42.240 40.800 0.011 0.000 1.090 44 D HN 0.173 nan 8.370 nan 0.000 0.511 45 P HA -0.155 nan 4.420 nan 0.000 0.217 45 P C 1.580 178.827 177.300 -0.088 0.000 1.148 45 P CA 0.711 63.739 63.100 -0.120 0.000 0.828 45 P CB 0.489 32.093 31.700 -0.161 0.000 0.783 46 V N -0.214 119.668 119.914 -0.053 0.000 2.343 46 V HA -0.193 3.927 4.120 0.000 0.000 0.247 46 V C 2.045 178.124 176.094 -0.025 0.000 1.051 46 V CA 1.747 64.025 62.300 -0.037 0.000 1.036 46 V CB -1.210 30.600 31.823 -0.023 0.000 0.654 46 V HN 0.111 nan 8.190 nan 0.000 0.451 47 R N -0.073 120.419 120.500 -0.014 0.000 2.317 47 R HA 0.180 4.520 4.340 0.000 0.000 0.208 47 R C 0.320 176.625 176.300 0.008 0.000 0.914 47 R CA -0.149 55.949 56.100 -0.003 0.000 1.060 47 R CB -0.060 30.241 30.300 0.003 0.000 1.015 47 R HN 0.457 nan 8.270 nan 0.000 0.498 48 K N 1.561 121.962 120.400 0.002 0.000 3.148 48 K HA -0.206 4.114 4.320 0.000 0.000 0.267 48 K C -0.930 175.731 176.600 0.101 0.000 0.996 48 K CA 0.944 57.249 56.287 0.030 0.000 0.737 48 K CB -1.204 31.316 32.500 0.034 0.000 1.308 48 K HN 0.416 nan 8.250 nan 0.000 0.470 49 E N -0.167 120.090 120.200 0.095 0.000 2.312 49 E HA 0.558 4.908 4.350 0.000 0.000 0.267 49 E C -0.665 176.035 176.600 0.167 0.000 0.894 49 E CA -1.189 55.297 56.400 0.142 0.000 0.773 49 E CB 2.485 32.231 29.700 0.077 0.000 1.241 49 E HN -0.010 nan 8.360 nan 0.000 0.432 50 V N 1.066 121.128 119.914 0.247 0.000 2.531 50 V HA 0.394 4.514 4.120 0.000 0.000 0.301 50 V C -0.485 175.738 176.094 0.215 0.000 1.034 50 V CA -0.732 61.701 62.300 0.222 0.000 0.865 50 V CB 1.697 33.687 31.823 0.278 0.000 0.995 50 V HN 0.563 nan 8.190 nan 0.000 0.424 51 S N 3.287 119.067 115.700 0.132 0.000 2.482 51 S HA 0.827 5.297 4.470 0.000 0.000 0.303 51 S C -0.835 173.824 174.600 0.099 0.000 1.091 51 S CA -0.437 57.824 58.200 0.100 0.000 1.057 51 S CB 1.513 64.744 63.200 0.052 0.000 1.031 51 S HN 0.564 nan 8.310 nan 0.000 0.485 52 V N 5.405 125.384 119.914 0.108 0.000 2.487 52 V HA 0.513 4.633 4.120 0.000 0.000 0.298 52 V C 0.229 176.362 176.094 0.066 0.000 1.028 52 V CA -0.967 61.390 62.300 0.094 0.000 0.860 52 V CB 1.480 33.386 31.823 0.139 0.000 0.991 52 V HN 0.878 nan 8.190 nan 0.000 0.427 53 R N 2.556 123.087 120.500 0.053 0.000 2.387 53 R HA 0.107 4.447 4.340 0.000 0.000 0.321 53 R C 1.395 177.725 176.300 0.050 0.000 1.174 53 R CA 0.480 56.610 56.100 0.049 0.000 1.002 53 R CB 0.413 30.747 30.300 0.056 0.000 1.028 53 R HN 0.991 nan 8.270 nan 0.000 0.482 54 T N 0.235 114.817 114.554 0.047 0.000 3.163 54 T HA 0.165 4.515 4.350 0.000 0.000 0.260 54 T C 0.754 175.480 174.700 0.042 0.000 1.156 54 T CA 0.341 62.469 62.100 0.047 0.000 1.072 54 T CB 0.222 69.114 68.868 0.041 0.000 0.937 54 T HN 0.610 nan 8.240 nan 0.000 0.528 55 G N -1.660 107.167 108.800 0.044 0.000 2.352 55 G HA2 0.536 4.496 3.960 0.000 0.000 0.303 55 G HA3 0.536 4.496 3.960 0.000 0.000 0.303 55 G C -0.123 174.803 174.900 0.043 0.000 1.593 55 G CA -0.248 44.879 45.100 0.045 0.000 0.963 55 G HN 1.389 nan 8.290 nan 0.000 0.685 56 G N -1.049 107.778 108.800 0.045 0.000 2.512 56 G HA2 0.236 4.196 3.960 0.000 0.000 0.210 56 G HA3 0.236 4.196 3.960 0.000 0.000 0.210 56 G C -0.315 174.613 174.900 0.047 0.000 1.295 56 G CA -0.110 45.013 45.100 0.038 0.000 0.934 56 G HN 1.449 nan 8.290 nan 0.000 0.554 57 L N 0.163 121.407 121.223 0.036 0.000 2.332 57 L HA 0.697 5.037 4.340 0.000 0.000 0.269 57 L C 1.800 178.695 176.870 0.042 0.000 1.016 57 L CA -0.311 54.551 54.840 0.036 0.000 0.809 57 L CB 1.824 43.894 42.059 0.018 0.000 1.280 57 L HN 1.107 nan 8.230 nan 0.000 0.447 58 A N -0.239 122.609 122.820 0.046 0.000 2.169 58 A HA -0.093 4.227 4.320 0.000 0.000 0.212 58 A C 1.529 179.132 177.584 0.031 0.000 1.153 58 A CA 0.963 53.029 52.037 0.049 0.000 0.756 58 A CB -0.410 18.628 19.000 0.063 0.000 0.813 58 A HN 0.906 nan 8.150 nan 0.000 0.471 59 D N 0.318 120.731 120.400 0.022 0.000 2.091 59 D HA -0.053 4.587 4.640 0.000 0.000 0.199 59 D C 0.678 176.986 176.300 0.014 0.000 0.980 59 D CA 1.503 55.512 54.000 0.014 0.000 0.831 59 D CB 0.047 40.852 40.800 0.008 0.000 0.987 59 D HN 0.562 nan 8.370 nan 0.000 0.460 60 K N -0.987 119.422 120.400 0.015 0.000 2.550 60 K HA 0.566 4.886 4.320 0.000 0.000 0.252 60 K C -1.308 175.303 176.600 0.017 0.000 0.943 60 K CA -0.736 55.559 56.287 0.014 0.000 0.806 60 K CB 2.142 34.647 32.500 0.009 0.000 1.289 60 K HN 0.035 nan 8.250 nan 0.000 0.435 61 S N 0.655 116.365 115.700 0.017 0.000 2.672 61 S HA 0.577 5.047 4.470 0.000 0.000 0.271 61 S C -1.312 173.296 174.600 0.014 0.000 1.171 61 S CA -0.933 57.279 58.200 0.020 0.000 0.817 61 S CB 1.482 64.701 63.200 0.030 0.000 1.150 61 S HN 0.651 nan 8.310 nan 0.000 0.478 62 S N -0.407 115.302 115.700 0.014 0.000 2.472 62 S HA 0.739 5.209 4.470 0.000 0.000 0.303 62 S C -0.883 173.723 174.600 0.009 0.000 1.099 62 S CA -0.725 57.479 58.200 0.006 0.000 1.077 62 S CB 0.550 63.753 63.200 0.005 0.000 1.031 62 S HN 0.671 nan 8.310 nan 0.000 0.487 63 R N 2.406 122.905 120.500 -0.002 0.000 2.795 63 R HA 0.491 4.831 4.340 0.000 0.000 0.275 63 R C -1.134 175.147 176.300 -0.031 0.000 0.981 63 R CA -0.960 55.140 56.100 0.000 0.000 0.917 63 R CB 2.070 32.373 30.300 0.006 0.000 1.202 63 R HN 0.519 nan 8.270 nan 0.000 0.469 64 K N 1.340 121.723 120.400 -0.029 0.000 2.274 64 K HA 0.324 4.644 4.320 0.000 0.000 0.262 64 K C -0.636 175.861 176.600 -0.173 0.000 0.961 64 K CA -0.495 55.714 56.287 -0.130 0.000 0.833 64 K CB 2.131 34.583 32.500 -0.079 0.000 1.102 64 K HN 0.651 nan 8.250 nan 0.000 0.436 65 T N -0.570 113.783 114.554 -0.336 0.000 2.885 65 T HA 0.587 4.937 4.350 0.000 0.000 0.285 65 T C -0.838 173.558 174.700 -0.507 0.000 1.019 65 T CA -0.733 61.223 62.100 -0.240 0.000 1.010 65 T CB 0.664 69.459 68.868 -0.121 0.000 1.022 65 T HN 0.361 nan 8.240 nan 0.000 0.466 66 Y N -0.447 119.832 120.300 -0.035 0.000 2.492 66 Y HA 0.558 5.108 4.550 0.000 0.000 0.346 66 Y C 0.178 175.984 175.900 -0.157 0.000 0.997 66 Y CA -1.037 56.953 58.100 -0.183 0.000 1.025 66 Y CB 2.588 40.962 38.460 -0.143 0.000 1.263 66 Y HN 0.715 nan 8.280 nan 0.000 0.454 67 T N 3.917 118.397 114.554 -0.124 0.000 2.779 67 T HA 0.630 4.980 4.350 0.000 0.000 0.280 67 T C -0.933 173.585 174.700 -0.304 0.000 0.987 67 T CA -0.484 61.567 62.100 -0.082 0.000 0.966 67 T CB 0.165 69.019 68.868 -0.023 0.000 0.933 67 T HN 0.289 nan 8.240 nan 0.000 0.442 68 F N 0.435 120.457 119.950 0.120 0.000 2.639 68 F HA 0.401 4.928 4.527 0.000 0.000 0.339 68 F C 1.605 177.424 175.800 0.031 0.000 1.071 68 F CA -1.188 56.858 58.000 0.076 0.000 0.994 68 F CB 0.980 40.029 39.000 0.082 0.000 1.341 68 F HN 0.461 nan 8.300 nan 0.000 0.498 69 D N 0.302 120.833 120.400 0.218 0.000 2.178 69 D HA -0.054 4.586 4.640 0.000 0.000 0.201 69 D C 0.213 176.572 176.300 0.098 0.000 0.980 69 D CA 1.785 55.854 54.000 0.115 0.000 0.842 69 D CB 0.262 41.120 40.800 0.097 0.000 0.948 69 D HN 0.273 nan 8.370 nan 0.000 0.472 70 M N -0.388 119.293 119.600 0.134 0.000 2.520 70 M HA 0.283 4.763 4.480 0.000 0.000 0.280 70 M C -1.601 174.691 176.300 -0.013 0.000 1.232 70 M CA -0.533 54.771 55.300 0.007 0.000 0.892 70 M CB 3.836 36.463 32.600 0.045 0.000 1.728 70 M HN -0.432 nan 8.290 nan 0.000 0.475 71 V N 2.264 122.025 119.914 -0.255 0.000 2.623 71 V HA 0.600 4.720 4.120 0.000 0.000 0.304 71 V C -1.734 174.118 176.094 -0.403 0.000 1.054 71 V CA -0.499 61.705 62.300 -0.160 0.000 0.882 71 V CB 2.207 34.019 31.823 -0.018 0.000 1.002 71 V HN 0.640 nan 8.190 nan 0.000 0.424 72 F N 2.979 122.928 119.950 -0.003 0.000 2.460 72 F HA 0.742 5.270 4.527 0.000 0.000 0.341 72 F C 0.903 176.695 175.800 -0.013 0.000 1.130 72 F CA -0.526 57.474 58.000 0.000 0.000 0.962 72 F CB 1.785 40.788 39.000 0.005 0.000 1.171 72 F HN 0.576 nan 8.300 nan 0.000 0.436 73 G N 0.910 109.782 108.800 0.120 0.000 2.535 73 G HA2 0.422 4.382 3.960 0.000 0.000 0.282 73 G HA3 0.422 4.382 3.960 0.000 0.000 0.282 73 G C 0.971 175.900 174.900 0.048 0.000 1.350 73 G CA -0.171 44.962 45.100 0.056 0.000 1.039 73 G HN 0.814 nan 8.290 nan 0.000 0.509 74 A N -0.429 122.386 122.820 -0.009 0.000 1.940 74 A HA -0.101 4.219 4.320 0.000 0.000 0.219 74 A C 2.602 180.192 177.584 0.011 0.000 1.176 74 A CA 2.818 54.836 52.037 -0.031 0.000 0.631 74 A CB -0.869 18.076 19.000 -0.091 0.000 0.814 74 A HN 1.310 nan 8.150 nan 0.000 0.446 75 S N -0.740 114.979 115.700 0.032 0.000 2.547 75 S HA -0.009 4.461 4.470 0.000 0.000 0.235 75 S C 0.744 175.388 174.600 0.072 0.000 0.980 75 S CA 0.824 59.053 58.200 0.048 0.000 0.941 75 S CB -1.037 62.191 63.200 0.047 0.000 0.763 75 S HN 0.402 nan 8.310 nan 0.000 0.532 76 T N 4.052 118.665 114.554 0.099 0.000 2.867 76 T HA 0.219 4.570 4.350 0.000 0.000 0.297 76 T C 0.100 174.860 174.700 0.100 0.000 0.989 76 T CA -0.038 62.141 62.100 0.133 0.000 1.159 76 T CB 0.366 69.361 68.868 0.211 0.000 0.928 76 T HN 0.173 nan 8.240 nan 0.000 0.538 77 K N 2.967 123.420 120.400 0.089 0.000 2.106 77 K HA 0.302 4.622 4.320 0.000 0.000 0.246 77 K C 1.548 178.171 176.600 0.038 0.000 0.987 77 K CA -0.888 55.441 56.287 0.071 0.000 0.904 77 K CB 0.728 33.261 32.500 0.055 0.000 1.071 77 K HN 0.435 nan 8.250 nan 0.000 0.453 78 Q N 0.634 120.438 119.800 0.008 0.000 2.029 78 Q HA -0.212 4.128 4.340 0.000 0.000 0.209 78 Q C 1.823 177.821 176.000 -0.003 0.000 0.999 78 Q CA 1.516 57.289 55.803 -0.049 0.000 0.857 78 Q CB -0.522 28.131 28.738 -0.142 0.000 0.926 78 Q HN 0.549 nan 8.270 nan 0.000 0.415 79 I N 2.084 122.659 120.570 0.010 0.000 2.236 79 I HA -0.289 3.881 4.170 0.000 0.000 0.249 79 I C 1.330 177.507 176.117 0.101 0.000 1.102 79 I CA 1.657 62.996 61.300 0.066 0.000 1.365 79 I CB -0.399 37.626 38.000 0.042 0.000 1.051 79 I HN 0.115 nan 8.210 nan 0.000 0.420 80 D N -0.240 120.206 120.400 0.076 0.000 2.097 80 D HA -0.142 4.498 4.640 0.000 0.000 0.195 80 D C 2.414 178.752 176.300 0.064 0.000 0.989 80 D CA 1.643 55.707 54.000 0.107 0.000 0.827 80 D CB -0.554 40.338 40.800 0.154 0.000 0.966 80 D HN 0.294 nan 8.370 nan 0.000 0.456 81 V N 0.487 120.360 119.914 -0.068 0.000 2.343 81 V HA -0.265 3.855 4.120 0.000 0.000 0.247 81 V C 2.225 178.272 176.094 -0.077 0.000 1.051 81 V CA 1.402 63.554 62.300 -0.248 0.000 1.036 81 V CB -0.671 30.979 31.823 -0.288 0.000 0.654 81 V HN 0.201 nan 8.190 nan 0.000 0.451 82 Y N 0.968 121.218 120.300 -0.083 0.000 2.200 82 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 82 Y C 2.736 178.634 175.900 -0.004 0.000 1.137 82 Y CA 1.734 59.809 58.100 -0.042 0.000 1.163 82 Y CB -0.035 38.404 38.460 -0.035 0.000 0.988 82 Y HN 0.071 nan 8.280 nan 0.000 0.518 83 R N -0.889 119.592 120.500 -0.031 0.000 2.148 83 R HA -0.078 4.262 4.340 0.000 0.000 0.223 83 R C 2.348 178.613 176.300 -0.059 0.000 1.088 83 R CA 1.352 57.414 56.100 -0.064 0.000 0.985 83 R CB -0.131 30.201 30.300 0.054 0.000 0.880 83 R HN 0.211 nan 8.270 nan 0.000 0.451 84 S N -0.395 115.310 115.700 0.009 0.000 2.398 84 S HA -0.044 4.426 4.470 0.000 0.000 0.220 84 S C 1.890 176.516 174.600 0.044 0.000 1.046 84 S CA 0.999 59.251 58.200 0.085 0.000 0.953 84 S CB 0.344 63.725 63.200 0.302 0.000 0.856 84 S HN 0.306 nan 8.310 nan 0.000 0.506 85 V N 0.420 120.333 119.914 -0.001 0.000 3.085 85 V HA 0.165 4.285 4.120 0.000 0.000 0.245 85 V C 1.707 177.750 176.094 -0.086 0.000 1.114 85 V CA 0.662 62.955 62.300 -0.012 0.000 1.108 85 V CB -0.291 31.536 31.823 0.007 0.000 0.798 85 V HN 0.296 nan 8.190 nan 0.000 0.471 86 V N -0.317 119.485 119.914 -0.187 0.000 2.379 86 V HA -0.136 3.985 4.120 0.000 0.000 0.243 86 V C 2.795 178.680 176.094 -0.348 0.000 1.035 86 V CA 1.812 63.969 62.300 -0.237 0.000 1.035 86 V CB -1.014 30.696 31.823 -0.188 0.000 0.673 86 V HN 0.676 nan 8.190 nan 0.000 0.457 87 C N 2.002 120.938 119.300 -0.607 0.000 2.413 87 C HA -0.070 4.390 4.460 0.000 0.000 0.276 87 C C 0.760 175.646 174.990 -0.173 0.000 1.236 87 C CA 1.954 60.724 59.018 -0.413 0.000 1.735 87 C CB -1.543 25.964 27.740 -0.389 0.000 2.031 87 C HN 0.483 nan 8.230 nan 0.000 0.474 88 P HA -0.062 nan 4.420 nan 0.000 0.218 88 P C 1.458 178.727 177.300 -0.053 0.000 1.149 88 P CA 1.661 64.718 63.100 -0.072 0.000 0.817 88 P CB -0.314 31.355 31.700 -0.053 0.000 0.785 89 I N -1.303 119.235 120.570 -0.054 0.000 2.617 89 I HA -0.134 4.036 4.170 0.000 0.000 0.256 89 I C 2.372 178.484 176.117 -0.009 0.000 1.167 89 I CA 0.501 61.787 61.300 -0.024 0.000 1.469 89 I CB -0.482 37.513 38.000 -0.010 0.000 1.098 89 I HN -0.117 nan 8.210 nan 0.000 0.436 90 L N 0.860 122.070 121.223 -0.021 0.000 2.093 90 L HA -0.180 4.160 4.340 0.000 0.000 0.208 90 L C 1.922 178.792 176.870 0.000 0.000 1.085 90 L CA 1.958 56.801 54.840 0.005 0.000 0.755 90 L CB -0.623 41.450 42.059 0.023 0.000 0.904 90 L HN 0.142 nan 8.230 nan 0.000 0.435 91 D N -0.384 120.009 120.400 -0.012 0.000 2.117 91 D HA -0.195 4.446 4.640 0.000 0.000 0.197 91 D C 2.055 178.369 176.300 0.024 0.000 0.987 91 D CA 1.117 55.115 54.000 -0.003 0.000 0.829 91 D CB -0.019 40.774 40.800 -0.012 0.000 0.961 91 D HN 0.482 nan 8.370 nan 0.000 0.460 92 E N 0.398 120.613 120.200 0.025 0.000 2.085 92 E HA -0.120 4.230 4.350 0.000 0.000 0.194 92 E C 2.273 178.964 176.600 0.151 0.000 0.994 92 E CA 0.557 56.997 56.400 0.067 0.000 0.801 92 E CB 0.135 29.829 29.700 -0.009 0.000 0.743 92 E HN 0.097 nan 8.360 nan 0.000 0.453 93 V N 1.708 121.670 119.914 0.081 0.000 2.343 93 V HA -0.252 3.868 4.120 0.000 0.000 0.247 93 V C 2.309 178.418 176.094 0.024 0.000 1.051 93 V CA 1.332 63.669 62.300 0.062 0.000 1.036 93 V CB -0.360 31.480 31.823 0.028 0.000 0.654 93 V HN 0.300 nan 8.190 nan 0.000 0.451 94 I N -0.768 119.806 120.570 0.005 0.000 2.614 94 I HA -0.212 3.958 4.170 0.000 0.000 0.258 94 I C 2.262 178.369 176.117 -0.017 0.000 1.189 94 I CA 1.447 62.727 61.300 -0.033 0.000 1.462 94 I CB -0.327 37.639 38.000 -0.056 0.000 1.092 94 I HN 0.336 nan 8.210 nan 0.000 0.442 95 M N 0.027 119.652 119.600 0.042 0.000 2.557 95 M HA 0.032 4.512 4.480 0.000 0.000 0.259 95 M C 1.235 177.492 176.300 -0.072 0.000 1.086 95 M CA 1.004 56.337 55.300 0.054 0.000 1.096 95 M CB 0.114 32.838 32.600 0.207 0.000 1.424 95 M HN 0.451 nan 8.290 nan 0.000 0.488 96 G N -0.249 108.488 108.800 -0.105 0.000 2.155 96 G HA2 -0.189 3.772 3.960 0.000 0.000 0.135 96 G HA3 -0.189 3.772 3.960 0.000 0.000 0.135 96 G C -0.534 174.121 174.900 -0.407 0.000 1.023 96 G CA -0.740 44.203 45.100 -0.263 0.000 0.688 96 G HN 0.384 nan 8.290 nan 0.000 0.499 97 Y N -0.080 120.196 120.300 -0.039 0.000 2.654 97 Y HA 0.699 5.249 4.550 0.000 0.000 0.327 97 Y C 0.492 176.373 175.900 -0.032 0.000 1.122 97 Y CA -1.236 56.846 58.100 -0.031 0.000 1.227 97 Y CB 1.100 39.548 38.460 -0.021 0.000 1.370 97 Y HN 0.044 nan 8.280 nan 0.000 0.528 98 N N 0.364 119.172 118.700 0.180 0.000 2.392 98 N HA 0.452 5.192 4.740 0.000 0.000 0.283 98 N C -1.662 173.895 175.510 0.078 0.000 1.003 98 N CA -0.189 52.911 53.050 0.084 0.000 0.892 98 N CB 1.483 40.002 38.487 0.053 0.000 1.193 98 N HN 0.458 nan 8.380 nan 0.000 0.487 99 C N 0.741 120.074 119.300 0.054 0.000 2.626 99 C HA 0.682 5.142 4.460 0.000 0.000 0.310 99 C C 0.072 175.084 174.990 0.036 0.000 1.191 99 C CA -0.468 58.578 59.018 0.047 0.000 1.517 99 C CB 1.803 29.569 27.740 0.042 0.000 2.102 99 C HN 0.590 nan 8.230 nan 0.000 0.479 100 T N 3.076 117.658 114.554 0.047 0.000 2.881 100 T HA 0.654 5.004 4.350 0.000 0.000 0.290 100 T C -0.811 173.929 174.700 0.066 0.000 1.000 100 T CA -0.180 61.929 62.100 0.015 0.000 0.978 100 T CB 0.893 69.767 68.868 0.012 0.000 0.997 100 T HN 0.463 nan 8.240 nan 0.000 0.443 101 I N 2.816 123.387 120.570 0.001 0.000 2.569 101 I HA 0.614 4.784 4.170 0.000 0.000 0.296 101 I C -1.041 175.108 176.117 0.054 0.000 1.028 101 I CA -0.896 60.466 61.300 0.104 0.000 1.082 101 I CB 1.860 39.904 38.000 0.075 0.000 1.264 101 I HN 0.543 nan 8.210 nan 0.000 0.429 102 F N 2.735 122.724 119.950 0.065 0.000 2.654 102 F HA 0.815 5.342 4.527 0.000 0.000 0.334 102 F C 0.034 175.882 175.800 0.081 0.000 1.078 102 F CA -0.855 57.195 58.000 0.084 0.000 0.986 102 F CB 1.984 41.050 39.000 0.110 0.000 1.362 102 F HN 0.382 nan 8.300 nan 0.000 0.498 103 A N 1.330 124.383 122.820 0.388 0.000 2.381 103 A HA 0.684 5.004 4.320 0.000 0.000 0.299 103 A C -2.364 175.379 177.584 0.264 0.000 1.049 103 A CA -0.503 51.672 52.037 0.230 0.000 0.715 103 A CB 0.968 20.046 19.000 0.131 0.000 1.222 103 A HN 0.706 nan 8.150 nan 0.000 0.428 104 Y N 1.346 121.679 120.300 0.055 0.000 2.457 104 Y HA 0.663 5.213 4.550 0.000 0.000 0.343 104 Y C 0.039 175.905 175.900 -0.056 0.000 0.994 104 Y CA 0.342 58.438 58.100 -0.007 0.000 1.031 104 Y CB 2.046 40.481 38.460 -0.042 0.000 1.246 104 Y HN 1.601 nan 8.280 nan 0.000 0.449 105 G N 4.563 112.979 108.800 -0.640 0.000 2.347 105 G HA2 0.145 4.105 3.960 0.000 0.000 0.303 105 G HA3 0.145 4.105 3.960 0.000 0.000 0.303 105 G C -1.963 172.708 174.900 -0.382 0.000 1.481 105 G CA -1.043 43.811 45.100 -0.409 0.000 0.914 105 G HN 0.816 nan 8.290 nan 0.000 0.638 106 Q N 0.106 119.748 119.800 -0.262 0.000 2.428 106 Q HA 0.334 4.674 4.340 0.000 0.000 0.276 106 Q C 0.267 176.178 176.000 -0.149 0.000 1.059 106 Q CA 0.414 56.101 55.803 -0.193 0.000 0.923 106 Q CB 0.311 28.972 28.738 -0.127 0.000 1.283 106 Q HN 0.495 nan 8.270 nan 0.000 0.447 107 T N 2.298 116.776 114.554 -0.127 0.000 2.940 107 T HA 0.293 4.643 4.350 0.000 0.000 0.309 107 T C 0.874 175.530 174.700 -0.074 0.000 1.056 107 T CA 0.989 63.032 62.100 -0.094 0.000 1.137 107 T CB 0.262 69.082 68.868 -0.080 0.000 0.976 107 T HN 0.944 nan 8.240 nan 0.000 0.547 108 G N 2.129 110.891 108.800 -0.063 0.000 2.175 108 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 108 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 108 G C 0.879 175.737 174.900 -0.069 0.000 0.982 108 G CA 0.637 45.703 45.100 -0.058 0.000 0.641 108 G HN 0.965 nan 8.290 nan 0.000 0.527 109 T N -2.297 112.214 114.554 -0.072 0.000 3.044 109 T HA 0.475 4.825 4.350 0.000 0.000 0.250 109 T C 1.999 176.660 174.700 -0.064 0.000 1.081 109 T CA 1.480 63.535 62.100 -0.076 0.000 1.040 109 T CB 0.692 69.513 68.868 -0.079 0.000 0.962 109 T HN 2.132 nan 8.240 nan 0.000 0.506 110 G N 1.469 110.244 108.800 -0.042 0.000 2.145 110 G HA2 -0.180 3.780 3.960 0.000 0.000 0.145 110 G HA3 -0.180 3.780 3.960 0.000 0.000 0.145 110 G C 0.683 175.620 174.900 0.063 0.000 1.017 110 G CA 0.085 45.194 45.100 0.014 0.000 0.682 110 G HN 0.451 nan 8.290 nan 0.000 0.504 111 K N -0.247 120.166 120.400 0.023 0.000 2.026 111 K HA -0.066 4.255 4.320 0.000 0.000 0.208 111 K C 2.445 179.073 176.600 0.047 0.000 1.048 111 K CA 1.869 58.173 56.287 0.028 0.000 0.929 111 K CB -0.224 32.275 32.500 -0.002 0.000 0.713 111 K HN 0.314 nan 8.250 nan 0.000 0.439 112 T N 0.894 115.480 114.554 0.053 0.000 2.904 112 T HA -0.078 4.273 4.350 0.000 0.000 0.267 112 T C 1.425 176.176 174.700 0.085 0.000 1.059 112 T CA 0.668 62.799 62.100 0.051 0.000 1.137 112 T CB -0.241 68.654 68.868 0.045 0.000 0.879 112 T HN 0.108 nan 8.240 nan 0.000 0.467 113 F N 2.410 122.337 119.950 -0.038 0.000 2.046 113 F HA -0.167 4.360 4.527 0.000 0.000 0.297 113 F C 2.533 178.306 175.800 -0.045 0.000 1.123 113 F CA 1.435 59.411 58.000 -0.040 0.000 1.199 113 F CB -1.014 37.962 39.000 -0.040 0.000 0.972 113 F HN 0.062 nan 8.300 nan 0.000 0.474 114 T N 1.108 115.725 114.554 0.105 0.000 2.607 114 T HA -0.262 4.089 4.350 0.000 0.000 0.267 114 T C 2.066 176.728 174.700 -0.064 0.000 1.049 114 T CA 1.967 64.064 62.100 -0.005 0.000 1.162 114 T CB -0.303 68.581 68.868 0.026 0.000 0.863 114 T HN 0.114 nan 8.240 nan 0.000 0.424 115 M N 1.063 120.641 119.600 -0.037 0.000 2.059 115 M HA -0.022 4.458 4.480 0.000 0.000 0.259 115 M C 2.192 178.419 176.300 -0.122 0.000 1.072 115 M CA 1.776 57.040 55.300 -0.060 0.000 1.117 115 M CB -1.021 31.559 32.600 -0.034 0.000 1.320 115 M HN 0.404 nan 8.290 nan 0.000 0.408 116 E N -1.011 119.111 120.200 -0.129 0.000 2.244 116 E HA 0.345 4.695 4.350 0.000 0.000 0.196 116 E C 1.101 177.585 176.600 -0.194 0.000 0.939 116 E CA 0.348 56.648 56.400 -0.166 0.000 0.884 116 E CB 0.202 29.820 29.700 -0.136 0.000 0.850 116 E HN 0.520 nan 8.360 nan 0.000 0.481 117 G N 1.696 110.348 108.800 -0.246 0.000 2.693 117 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 117 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 117 G C -0.437 174.324 174.900 -0.232 0.000 1.354 117 G CA 0.047 44.862 45.100 -0.474 0.000 0.873 117 G HN 0.248 nan 8.290 nan 0.000 0.562 118 E N -0.864 119.204 120.200 -0.221 0.000 2.437 118 E HA 0.768 5.118 4.350 0.000 0.000 0.253 118 E C -0.555 176.037 176.600 -0.015 0.000 0.905 118 E CA -1.267 55.122 56.400 -0.018 0.000 0.871 118 E CB 1.036 30.812 29.700 0.128 0.000 1.649 118 E HN 0.431 nan 8.360 nan 0.000 0.422 119 R N 0.371 120.895 120.500 0.039 0.000 2.664 119 R HA 0.500 4.841 4.340 0.000 0.000 0.286 119 R C -0.696 175.625 176.300 0.035 0.000 0.967 119 R CA -0.885 55.238 56.100 0.039 0.000 0.933 119 R CB 1.672 32.024 30.300 0.087 0.000 1.146 119 R HN 0.402 nan 8.270 nan 0.000 0.468 120 S N 3.510 119.212 115.700 0.004 0.000 2.548 120 S HA 0.300 4.770 4.470 0.000 0.000 0.277 120 S C -1.948 172.703 174.600 0.085 0.000 1.315 120 S CA -0.875 57.341 58.200 0.027 0.000 1.050 120 S CB 0.669 63.856 63.200 -0.021 0.000 0.918 120 S HN 0.326 nan 8.310 nan 0.000 0.497 121 P HA 0.086 nan 4.420 nan 0.000 0.273 121 P C 0.192 177.543 177.300 0.084 0.000 1.252 121 P CA -0.152 62.993 63.100 0.075 0.000 0.809 121 P CB 0.153 31.890 31.700 0.062 0.000 1.017 122 N N -0.279 118.459 118.700 0.063 0.000 2.708 122 N HA -0.236 4.504 4.740 0.000 0.000 0.251 122 N C -0.611 174.934 175.510 0.057 0.000 1.017 122 N CA 1.229 54.311 53.050 0.053 0.000 0.742 122 N CB -1.628 36.885 38.487 0.044 0.000 0.943 122 N HN 0.531 nan 8.380 nan 0.000 0.539 123 E N -1.358 118.885 120.200 0.071 0.000 2.257 123 E HA -0.344 4.006 4.350 0.000 0.000 0.224 123 E C 0.663 177.305 176.600 0.070 0.000 1.286 123 E CA 0.862 57.305 56.400 0.073 0.000 0.716 123 E CB -0.773 28.956 29.700 0.048 0.000 1.159 123 E HN 0.705 nan 8.360 nan 0.000 0.367 124 E N -0.657 119.617 120.200 0.122 0.000 2.338 124 E HA -0.115 4.235 4.350 0.000 0.000 0.197 124 E C -0.137 176.426 176.600 -0.062 0.000 1.007 124 E CA 0.857 57.293 56.400 0.060 0.000 0.849 124 E CB 0.320 30.147 29.700 0.211 0.000 0.774 124 E HN 0.346 nan 8.360 nan 0.000 0.506 125 Y N -1.260 119.023 120.300 -0.027 0.000 2.625 125 Y HA 0.197 4.747 4.550 0.000 0.000 0.338 125 Y C 0.064 175.919 175.900 -0.074 0.000 1.123 125 Y CA -0.965 57.102 58.100 -0.055 0.000 1.046 125 Y CB 1.779 40.206 38.460 -0.055 0.000 1.299 125 Y HN -0.199 nan 8.280 nan 0.000 0.464 126 T N -1.906 112.687 114.554 0.066 0.000 2.918 126 T HA 0.102 4.452 4.350 0.000 0.000 0.283 126 T C 0.885 175.505 174.700 -0.134 0.000 1.001 126 T CA -0.766 61.285 62.100 -0.083 0.000 1.041 126 T CB 0.757 69.510 68.868 -0.193 0.000 1.028 126 T HN 0.938 nan 8.240 nan 0.000 0.511 127 W N 1.500 122.628 121.300 -0.286 0.000 2.468 127 W HA -0.047 4.614 4.660 0.000 0.000 0.262 127 W C 0.731 177.112 176.519 -0.229 0.000 1.241 127 W CA 0.944 58.096 57.345 -0.321 0.000 1.232 127 W CB -0.657 28.401 29.460 -0.670 0.000 1.124 127 W HN 0.804 nan 8.180 nan 0.000 0.597 128 E N 0.777 120.328 120.200 -1.081 0.000 2.230 128 E HA -0.101 4.249 4.350 0.000 0.000 0.192 128 E C 1.354 177.566 176.600 -0.646 0.000 0.987 128 E CA 1.009 56.699 56.400 -1.182 0.000 0.841 128 E CB -0.062 28.939 29.700 -1.165 0.000 0.783 128 E HN 0.477 nan 8.360 nan 0.000 0.481 129 E N 0.604 120.583 120.200 -0.368 0.000 2.526 129 E HA 0.013 4.363 4.350 0.000 0.000 0.208 129 E C -0.170 176.347 176.600 -0.140 0.000 0.997 129 E CA -0.221 56.071 56.400 -0.180 0.000 0.961 129 E CB 0.528 30.212 29.700 -0.027 0.000 1.030 129 E HN 0.039 nan 8.360 nan 0.000 0.483 130 D N 2.612 122.894 120.400 -0.197 0.000 2.434 130 D HA -0.028 4.612 4.640 0.000 0.000 0.252 130 D C -1.275 174.806 176.300 -0.365 0.000 1.185 130 D CA -1.374 52.408 54.000 -0.363 0.000 0.886 130 D CB 1.229 41.908 40.800 -0.201 0.000 1.148 130 D HN 0.005 nan 8.370 nan 0.000 0.483 131 P HA -0.080 nan 4.420 nan 0.000 0.226 131 P C 1.399 178.561 177.300 -0.231 0.000 1.153 131 P CA 0.516 63.440 63.100 -0.293 0.000 0.777 131 P CB 0.355 31.889 31.700 -0.277 0.000 0.794 132 L N -1.030 120.043 121.223 -0.250 0.000 2.591 132 L HA 0.190 4.531 4.340 0.000 0.000 0.228 132 L C 1.271 177.929 176.870 -0.353 0.000 1.133 132 L CA -0.456 54.239 54.840 -0.242 0.000 0.880 132 L CB -0.537 41.451 42.059 -0.119 0.000 1.033 132 L HN -0.119 nan 8.230 nan 0.000 0.450 133 A N 0.327 122.988 122.820 -0.263 0.000 2.462 133 A HA 0.483 4.803 4.320 0.000 0.000 0.243 133 A C 0.745 178.158 177.584 -0.285 0.000 1.076 133 A CA 0.362 52.263 52.037 -0.227 0.000 0.773 133 A CB 0.236 19.151 19.000 -0.141 0.000 1.010 133 A HN 0.274 nan 8.150 nan 0.000 0.493 134 G N 0.169 108.806 108.800 -0.273 0.000 2.606 134 G HA2 0.436 4.396 3.960 0.000 0.000 0.262 134 G HA3 0.436 4.396 3.960 0.000 0.000 0.262 134 G C 0.930 175.740 174.900 -0.150 0.000 1.394 134 G CA -0.341 44.611 45.100 -0.246 0.000 1.044 134 G HN 0.618 nan 8.290 nan 0.000 0.553 135 I N -0.169 120.346 120.570 -0.091 0.000 2.127 135 I HA -0.183 3.987 4.170 0.000 0.000 0.241 135 I C 2.704 178.799 176.117 -0.037 0.000 1.075 135 I CA 1.129 62.423 61.300 -0.009 0.000 1.334 135 I CB -0.312 37.701 38.000 0.022 0.000 1.040 135 I HN 0.352 nan 8.210 nan 0.000 0.405 136 I N 1.024 121.519 120.570 -0.124 0.000 2.118 136 I HA -0.240 3.930 4.170 0.000 0.000 0.241 136 I C -0.195 175.845 176.117 -0.127 0.000 1.070 136 I CA 1.834 63.006 61.300 -0.214 0.000 1.327 136 I CB -1.790 35.886 38.000 -0.539 0.000 1.034 136 I HN 0.245 nan 8.210 nan 0.000 0.405 137 P HA -0.101 nan 4.420 nan 0.000 0.218 137 P C 1.474 178.859 177.300 0.141 0.000 1.152 137 P CA 1.402 64.523 63.100 0.035 0.000 0.826 137 P CB -0.117 31.614 31.700 0.052 0.000 0.790 138 R N -0.408 120.070 120.500 -0.036 0.000 2.120 138 R HA -0.028 4.313 4.340 0.000 0.000 0.234 138 R C 2.348 178.575 176.300 -0.122 0.000 1.123 138 R CA 1.775 57.742 56.100 -0.222 0.000 0.975 138 R CB -0.981 28.931 30.300 -0.645 0.000 0.866 138 R HN 0.210 nan 8.270 nan 0.000 0.446 139 T N 1.101 115.672 114.554 0.028 0.000 2.812 139 T HA -0.050 4.300 4.350 0.000 0.000 0.264 139 T C 1.537 176.361 174.700 0.206 0.000 1.042 139 T CA 0.699 62.909 62.100 0.184 0.000 1.140 139 T CB -0.024 68.959 68.868 0.192 0.000 0.870 139 T HN -0.006 nan 8.240 nan 0.000 0.445 140 L N 0.787 122.155 121.223 0.240 0.000 2.217 140 L HA 0.013 4.353 4.340 0.000 0.000 0.211 140 L C 2.209 179.373 176.870 0.491 0.000 1.107 140 L CA 1.493 56.534 54.840 0.335 0.000 0.783 140 L CB -1.137 41.122 42.059 0.333 0.000 0.919 140 L HN 0.438 nan 8.230 nan 0.000 0.442 141 H N -1.004 118.276 119.070 0.351 0.000 2.403 141 H HA -0.049 4.507 4.556 0.000 0.000 0.298 141 H C 1.774 177.246 175.328 0.241 0.000 1.059 141 H CA 0.981 57.235 56.048 0.343 0.000 1.363 141 H CB 0.659 30.542 29.762 0.201 0.000 1.410 141 H HN 0.259 nan 8.280 nan 0.000 0.528 142 Q N 0.829 120.783 119.800 0.256 0.000 2.083 142 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 142 Q C 2.785 178.829 176.000 0.072 0.000 0.969 142 Q CA 0.650 56.555 55.803 0.169 0.000 0.838 142 Q CB -0.221 28.667 28.738 0.251 0.000 0.900 142 Q HN 0.551 nan 8.270 nan 0.000 0.436 143 I N 0.145 120.744 120.570 0.048 0.000 2.143 143 I HA -0.325 3.845 4.170 0.000 0.000 0.245 143 I C 1.930 177.864 176.117 -0.306 0.000 1.068 143 I CA 1.586 62.790 61.300 -0.160 0.000 1.326 143 I CB -0.409 37.461 38.000 -0.216 0.000 1.028 143 I HN 0.077 nan 8.210 nan 0.000 0.412 144 F N 0.425 120.367 119.950 -0.013 0.000 2.259 144 F HA -0.139 4.388 4.527 0.000 0.000 0.298 144 F C 2.512 178.302 175.800 -0.017 0.000 1.088 144 F CA 1.152 59.194 58.000 0.071 0.000 1.358 144 F CB -0.337 38.747 39.000 0.140 0.000 1.040 144 F HN -0.000 nan 8.300 nan 0.000 0.505 145 E N 0.498 120.744 120.200 0.077 0.000 2.208 145 E HA -0.107 4.243 4.350 0.000 0.000 0.193 145 E C 1.790 178.393 176.600 0.006 0.000 0.988 145 E CA 1.169 57.574 56.400 0.008 0.000 0.828 145 E CB -0.032 29.642 29.700 -0.045 0.000 0.763 145 E HN 0.228 nan 8.360 nan 0.000 0.478 146 K N -0.866 119.512 120.400 -0.037 0.000 2.276 146 K HA 0.055 4.375 4.320 0.000 0.000 0.198 146 K C 1.549 178.081 176.600 -0.113 0.000 1.052 146 K CA 0.195 56.448 56.287 -0.057 0.000 0.984 146 K CB 0.250 32.716 32.500 -0.056 0.000 0.836 146 K HN 0.090 nan 8.250 nan 0.000 0.490 147 L N 0.938 122.012 121.223 -0.249 0.000 2.249 147 L HA 0.003 4.343 4.340 0.000 0.000 0.207 147 L C 2.073 178.929 176.870 -0.023 0.000 1.090 147 L CA 1.659 56.289 54.840 -0.350 0.000 0.802 147 L CB -0.387 40.968 42.059 -1.173 0.000 0.947 147 L HN 0.052 nan 8.230 nan 0.000 0.453 148 T N -1.004 113.629 114.554 0.131 0.000 2.821 148 T HA -0.176 4.174 4.350 0.000 0.000 0.267 148 T C 1.492 176.273 174.700 0.135 0.000 1.046 148 T CA 1.235 63.494 62.100 0.265 0.000 1.139 148 T CB -0.176 68.862 68.868 0.283 0.000 0.871 148 T HN 0.390 nan 8.240 nan 0.000 0.454 149 D N 2.371 122.816 120.400 0.076 0.000 2.157 149 D HA -0.116 4.524 4.640 0.000 0.000 0.197 149 D C 1.056 177.383 176.300 0.045 0.000 0.995 149 D CA 1.427 55.456 54.000 0.048 0.000 0.860 149 D CB -0.450 40.365 40.800 0.026 0.000 1.016 149 D HN 0.485 nan 8.370 nan 0.000 0.452 150 N N -0.848 117.869 118.700 0.029 0.000 2.250 150 N HA 0.148 4.889 4.740 0.000 0.000 0.256 150 N C 0.388 175.927 175.510 0.048 0.000 1.302 150 N CA 0.422 53.489 53.050 0.028 0.000 0.894 150 N CB -0.190 38.303 38.487 0.010 0.000 1.067 150 N HN 0.113 nan 8.380 nan 0.000 0.487 151 G N -1.418 107.408 108.800 0.043 0.000 3.444 151 G HA2 0.423 4.383 3.960 0.000 0.000 0.315 151 G HA3 0.423 4.383 3.960 0.000 0.000 0.315 151 G C -0.992 173.948 174.900 0.067 0.000 1.079 151 G CA -0.473 44.660 45.100 0.057 0.000 1.500 151 G HN 0.558 nan 8.290 nan 0.000 0.518 152 T N 0.827 115.444 114.554 0.104 0.000 2.886 152 T HA 0.350 4.700 4.350 0.000 0.000 0.292 152 T C -0.620 174.224 174.700 0.240 0.000 1.012 152 T CA -0.592 61.588 62.100 0.132 0.000 0.982 152 T CB 2.608 71.526 68.868 0.084 0.000 1.018 152 T HN 0.362 nan 8.240 nan 0.000 0.451 153 E N 2.524 122.836 120.200 0.187 0.000 2.200 153 E HA 0.566 4.916 4.350 0.000 0.000 0.283 153 E C -1.103 175.648 176.600 0.252 0.000 1.015 153 E CA -0.517 55.980 56.400 0.161 0.000 0.819 153 E CB 0.666 30.414 29.700 0.079 0.000 1.081 153 E HN 0.584 nan 8.360 nan 0.000 0.397 154 F N 0.471 120.436 119.950 0.024 0.000 2.685 154 F HA 0.643 5.170 4.527 0.000 0.000 0.315 154 F C -1.019 174.797 175.800 0.027 0.000 1.126 154 F CA -1.035 56.974 58.000 0.016 0.000 0.950 154 F CB 1.407 40.388 39.000 -0.031 0.000 1.360 154 F HN 0.191 nan 8.300 nan 0.000 0.469 155 S N 1.406 117.191 115.700 0.142 0.000 2.575 155 S HA 0.785 5.256 4.470 0.000 0.000 0.278 155 S C -1.308 173.386 174.600 0.157 0.000 1.139 155 S CA -0.322 57.899 58.200 0.036 0.000 0.954 155 S CB 1.233 64.443 63.200 0.017 0.000 1.054 155 S HN 1.672 nan 8.310 nan 0.000 0.483 156 V N 0.451 120.428 119.914 0.106 0.000 2.628 156 V HA 0.813 4.933 4.120 0.000 0.000 0.306 156 V C -0.579 175.552 176.094 0.062 0.000 1.045 156 V CA -0.799 61.561 62.300 0.100 0.000 0.905 156 V CB 1.353 33.210 31.823 0.056 0.000 0.997 156 V HN 1.024 nan 8.190 nan 0.000 0.436 157 K N 2.307 122.737 120.400 0.051 0.000 2.427 157 K HA 0.847 5.167 4.320 0.000 0.000 0.252 157 K C -1.214 175.365 176.600 -0.034 0.000 0.931 157 K CA -0.658 55.633 56.287 0.007 0.000 0.793 157 K CB 2.394 34.906 32.500 0.019 0.000 1.211 157 K HN 1.068 nan 8.250 nan 0.000 0.426 158 V N -0.564 119.298 119.914 -0.087 0.000 2.925 158 V HA 0.854 4.974 4.120 0.000 0.000 0.311 158 V C -0.978 174.950 176.094 -0.277 0.000 1.104 158 V CA -0.644 61.519 62.300 -0.227 0.000 0.954 158 V CB 1.669 33.341 31.823 -0.252 0.000 1.022 158 V HN 0.797 nan 8.190 nan 0.000 0.427 159 S N 3.861 119.319 115.700 -0.404 0.000 2.546 159 S HA 0.828 5.298 4.470 0.000 0.000 0.274 159 S C -1.441 172.919 174.600 -0.401 0.000 1.121 159 S CA -0.697 57.329 58.200 -0.290 0.000 0.887 159 S CB 1.897 65.001 63.200 -0.159 0.000 1.094 159 S HN 1.714 nan 8.310 nan 0.000 0.474 160 L N 3.516 124.613 121.223 -0.210 0.000 2.401 160 L HA 0.584 4.924 4.340 0.000 0.000 0.263 160 L C -1.349 175.543 176.870 0.037 0.000 1.004 160 L CA -0.672 54.127 54.840 -0.069 0.000 0.881 160 L CB 1.068 43.179 42.059 0.086 0.000 1.219 160 L HN 0.871 nan 8.230 nan 0.000 0.441 161 L N 4.223 125.472 121.223 0.043 0.000 2.295 161 L HA 0.581 4.921 4.340 0.000 0.000 0.285 161 L C -0.618 176.335 176.870 0.138 0.000 1.035 161 L CA -0.206 54.682 54.840 0.080 0.000 0.806 161 L CB 1.598 43.680 42.059 0.039 0.000 1.214 161 L HN 0.686 nan 8.230 nan 0.000 0.426 162 E N 4.459 124.782 120.200 0.205 0.000 2.314 162 E HA 0.472 4.822 4.350 0.000 0.000 0.272 162 E C -1.407 175.396 176.600 0.339 0.000 0.884 162 E CA -0.725 55.837 56.400 0.269 0.000 0.753 162 E CB 3.079 32.974 29.700 0.325 0.000 1.213 162 E HN 0.410 nan 8.360 nan 0.000 0.432 163 I N 2.138 122.894 120.570 0.309 0.000 2.378 163 I HA 0.318 4.488 4.170 0.000 0.000 0.291 163 I C -1.189 175.150 176.117 0.370 0.000 0.992 163 I CA -0.699 60.795 61.300 0.323 0.000 1.154 163 I CB 0.904 39.051 38.000 0.246 0.000 1.315 163 I HN 0.449 nan 8.210 nan 0.000 0.448 164 Y N 6.092 126.612 120.300 0.367 0.000 2.346 164 Y HA 0.322 4.872 4.550 0.000 0.000 0.332 164 Y C 0.485 176.543 175.900 0.263 0.000 0.985 164 Y CA -1.042 57.223 58.100 0.275 0.000 1.112 164 Y CB 1.107 39.781 38.460 0.357 0.000 1.170 164 Y HN 0.696 nan 8.280 nan 0.000 0.447 165 N N 4.317 122.856 118.700 -0.269 0.000 2.698 165 N HA -0.237 4.503 4.740 0.000 0.000 0.258 165 N C -0.351 175.193 175.510 0.057 0.000 0.978 165 N CA 1.706 54.685 53.050 -0.117 0.000 0.777 165 N CB -0.560 37.867 38.487 -0.099 0.000 0.907 165 N HN 0.813 nan 8.380 nan 0.000 0.543 166 E N -2.228 118.010 120.200 0.064 0.000 2.883 166 E HA -0.264 4.086 4.350 0.000 0.000 0.271 166 E C -0.703 175.915 176.600 0.031 0.000 1.049 166 E CA 1.319 57.750 56.400 0.052 0.000 0.817 166 E CB -1.548 28.166 29.700 0.025 0.000 1.407 166 E HN 0.823 nan 8.360 nan 0.000 0.434 167 E N -0.089 120.155 120.200 0.073 0.000 2.212 167 E HA 0.550 4.900 4.350 0.000 0.000 0.268 167 E C 0.198 176.589 176.600 -0.349 0.000 0.902 167 E CA -0.779 55.544 56.400 -0.128 0.000 0.779 167 E CB 1.512 31.188 29.700 -0.040 0.000 1.172 167 E HN 0.007 nan 8.360 nan 0.000 0.409 168 L N 2.790 123.701 121.223 -0.519 0.000 2.307 168 L HA 0.504 4.844 4.340 0.000 0.000 0.282 168 L C -0.695 175.723 176.870 -0.754 0.000 1.051 168 L CA -0.533 54.061 54.840 -0.409 0.000 0.804 168 L CB 0.370 42.314 42.059 -0.192 0.000 1.197 168 L HN 0.418 nan 8.230 nan 0.000 0.431 169 F N 0.453 120.468 119.950 0.108 0.000 2.540 169 F HA 0.280 4.807 4.527 0.000 0.000 0.317 169 F C 0.017 175.862 175.800 0.074 0.000 1.104 169 F CA -0.849 57.206 58.000 0.092 0.000 0.913 169 F CB 1.811 40.887 39.000 0.126 0.000 1.170 169 F HN 0.365 nan 8.300 nan 0.000 0.450 170 D N 3.670 124.181 120.400 0.185 0.000 2.396 170 D HA 0.244 4.885 4.640 0.000 0.000 0.225 170 D C -0.311 176.055 176.300 0.110 0.000 1.121 170 D CA -0.133 53.933 54.000 0.109 0.000 0.853 170 D CB 1.101 41.936 40.800 0.059 0.000 1.043 170 D HN 0.464 nan 8.370 nan 0.000 0.500 171 L N 4.464 125.751 121.223 0.107 0.000 2.928 171 L HA 0.266 4.606 4.340 0.000 0.000 0.236 171 L C 0.734 177.634 176.870 0.050 0.000 1.290 171 L CA 0.249 55.139 54.840 0.082 0.000 1.099 171 L CB 0.055 42.183 42.059 0.114 0.000 1.437 171 L HN 0.478 nan 8.230 nan 0.000 0.493 172 L N -0.938 120.302 121.223 0.029 0.000 3.695 172 L HA 0.184 4.524 4.340 0.000 0.000 0.349 172 L C 0.200 177.070 176.870 0.001 0.000 1.304 172 L CA -0.043 54.803 54.840 0.010 0.000 1.078 172 L CB 0.447 42.504 42.059 -0.003 0.000 1.440 172 L HN 0.254 nan 8.230 nan 0.000 0.620 173 N N 2.869 121.573 118.700 0.007 0.000 2.589 173 N HA 0.224 4.964 4.740 0.000 0.000 0.232 173 N C -1.808 173.703 175.510 0.002 0.000 1.015 173 N CA -1.442 51.611 53.050 0.004 0.000 0.931 173 N CB 1.458 39.952 38.487 0.011 0.000 1.150 173 N HN -0.054 nan 8.380 nan 0.000 0.512 174 P HA 0.037 nan 4.420 nan 0.000 0.247 174 P C -0.187 177.111 177.300 -0.004 0.000 1.225 174 P CA 0.436 63.532 63.100 -0.006 0.000 0.768 174 P CB 0.256 31.952 31.700 -0.008 0.000 1.020 175 S N -2.346 113.354 115.700 -0.000 0.000 2.603 175 S HA 0.239 4.709 4.470 0.000 0.000 0.232 175 S C 0.691 175.293 174.600 0.003 0.000 1.016 175 S CA -0.302 57.898 58.200 0.001 0.000 0.976 175 S CB 0.311 63.512 63.200 0.002 0.000 0.921 175 S HN 0.038 nan 8.310 nan 0.000 0.516 176 S N 1.517 117.220 115.700 0.005 0.000 2.704 176 S HA 0.541 5.012 4.470 0.000 0.000 0.296 176 S C -1.026 173.578 174.600 0.007 0.000 1.138 176 S CA -0.917 57.289 58.200 0.010 0.000 0.875 176 S CB 1.817 65.028 63.200 0.018 0.000 1.151 176 S HN 0.438 nan 8.310 nan 0.000 0.500 177 D N -0.505 119.902 120.400 0.012 0.000 2.506 177 D HA 0.383 5.023 4.640 0.000 0.000 0.254 177 D C 0.735 177.049 176.300 0.024 0.000 1.089 177 D CA -0.593 53.408 54.000 0.003 0.000 1.050 177 D CB 1.936 42.734 40.800 -0.003 0.000 1.221 177 D HN 0.395 nan 8.370 nan 0.000 0.589 178 V N -1.043 118.876 119.914 0.008 0.000 3.644 178 V HA 0.047 4.167 4.120 0.000 0.000 0.267 178 V C 1.917 178.095 176.094 0.141 0.000 1.277 178 V CA 1.190 63.528 62.300 0.063 0.000 1.096 178 V CB -0.428 31.362 31.823 -0.055 0.000 0.828 178 V HN 0.554 nan 8.190 nan 0.000 0.446 179 S N 2.388 118.125 115.700 0.063 0.000 2.402 179 S HA -0.236 4.234 4.470 0.000 0.000 0.233 179 S C 1.003 175.727 174.600 0.207 0.000 1.030 179 S CA 1.346 59.606 58.200 0.100 0.000 1.003 179 S CB -0.958 62.266 63.200 0.040 0.000 0.813 179 S HN 0.982 nan 8.310 nan 0.000 0.477 180 E N 3.328 123.620 120.200 0.153 0.000 2.292 180 E HA 0.121 4.471 4.350 0.000 0.000 0.265 180 E C 0.115 176.764 176.600 0.082 0.000 1.093 180 E CA -0.630 55.834 56.400 0.107 0.000 0.922 180 E CB 0.116 29.856 29.700 0.068 0.000 1.001 180 E HN 0.568 nan 8.360 nan 0.000 0.444 181 R N 2.750 123.240 120.500 -0.018 0.000 2.500 181 R HA 0.381 4.721 4.340 0.000 0.000 0.275 181 R C -0.505 175.711 176.300 -0.140 0.000 1.051 181 R CA -0.898 55.056 56.100 -0.243 0.000 1.088 181 R CB 0.508 30.644 30.300 -0.273 0.000 1.063 181 R HN 0.317 nan 8.270 nan 0.000 0.511 182 L N 0.907 122.030 121.223 -0.167 0.000 2.376 182 L HA 0.432 4.772 4.340 0.000 0.000 0.267 182 L C 0.335 177.149 176.870 -0.092 0.000 1.035 182 L CA -0.875 53.924 54.840 -0.068 0.000 0.800 182 L CB 0.916 42.953 42.059 -0.037 0.000 1.290 182 L HN 0.666 nan 8.230 nan 0.000 0.462 183 Q N 0.397 120.175 119.800 -0.037 0.000 2.399 183 Q HA 0.558 4.898 4.340 0.000 0.000 0.276 183 Q C -1.075 174.732 176.000 -0.321 0.000 1.098 183 Q CA -0.550 55.128 55.803 -0.210 0.000 0.827 183 Q CB 3.093 31.659 28.738 -0.286 0.000 1.386 183 Q HN 0.554 nan 8.270 nan 0.000 0.443 184 M N 1.377 120.642 119.600 -0.558 0.000 2.472 184 M HA 0.627 5.107 4.480 0.000 0.000 0.331 184 M C -1.578 174.261 176.300 -0.768 0.000 1.170 184 M CA -0.279 54.773 55.300 -0.414 0.000 1.009 184 M CB 1.013 33.489 32.600 -0.207 0.000 1.672 184 M HN 0.530 nan 8.290 nan 0.000 0.453 185 F N -0.150 119.793 119.950 -0.011 0.000 2.685 185 F HA 0.457 4.984 4.527 0.000 0.000 0.315 185 F C -0.761 175.034 175.800 -0.008 0.000 1.126 185 F CA -1.131 56.864 58.000 -0.008 0.000 0.950 185 F CB 1.211 40.206 39.000 -0.009 0.000 1.360 185 F HN 0.391 nan 8.300 nan 0.000 0.469 186 D N 0.701 121.218 120.400 0.194 0.000 2.198 186 D HA 0.085 4.726 4.640 0.000 0.000 0.245 186 D C -1.036 175.314 176.300 0.084 0.000 1.079 186 D CA -0.237 53.823 54.000 0.100 0.000 0.854 186 D CB 1.736 42.574 40.800 0.064 0.000 1.148 186 D HN 0.415 nan 8.370 nan 0.000 0.456 187 D N 2.633 123.064 120.400 0.051 0.000 2.382 187 D HA 0.016 4.656 4.640 0.000 0.000 0.259 187 D C -1.251 175.058 176.300 0.015 0.000 1.224 187 D CA -1.213 52.802 54.000 0.025 0.000 0.894 187 D CB 1.431 42.239 40.800 0.014 0.000 1.127 187 D HN 0.120 nan 8.370 nan 0.000 0.487 188 P HA -0.061 nan 4.420 nan 0.000 0.230 188 P C 1.002 178.303 177.300 0.001 0.000 1.158 188 P CA 0.591 63.694 63.100 0.006 0.000 0.769 188 P CB 0.636 32.337 31.700 0.001 0.000 0.807 189 R N 0.112 120.611 120.500 -0.003 0.000 2.078 189 R HA 0.025 4.365 4.340 0.000 0.000 0.224 189 R C 1.029 177.326 176.300 -0.005 0.000 1.149 189 R CA 0.789 56.886 56.100 -0.005 0.000 0.916 189 R CB -0.632 29.664 30.300 -0.006 0.000 0.821 189 R HN 0.252 nan 8.270 nan 0.000 0.434 190 N N 1.564 120.260 118.700 -0.006 0.000 2.518 190 N HA 0.065 4.805 4.740 0.000 0.000 0.283 190 N C 0.100 175.602 175.510 -0.012 0.000 1.119 190 N CA -0.023 53.021 53.050 -0.010 0.000 0.983 190 N CB 1.602 40.081 38.487 -0.013 0.000 1.139 190 N HN 0.121 nan 8.380 nan 0.000 0.465 191 K N 1.018 121.407 120.400 -0.018 0.000 2.284 191 K HA 0.141 4.461 4.320 0.000 0.000 0.198 191 K C 1.023 177.596 176.600 -0.044 0.000 1.048 191 K CA 0.550 56.825 56.287 -0.021 0.000 0.987 191 K CB 0.388 32.879 32.500 -0.016 0.000 0.800 191 K HN 0.289 nan 8.250 nan 0.000 0.486 192 R N 0.594 121.057 120.500 -0.062 0.000 2.449 192 R HA 0.150 4.491 4.340 0.000 0.000 0.262 192 R C 0.102 176.351 176.300 -0.085 0.000 1.006 192 R CA -0.167 55.868 56.100 -0.108 0.000 1.104 192 R CB 0.798 31.024 30.300 -0.124 0.000 1.206 192 R HN 0.057 nan 8.270 nan 0.000 0.538 193 G N -0.034 108.738 108.800 -0.047 0.000 2.605 193 G HA2 0.517 4.477 3.960 0.000 0.000 0.296 193 G HA3 0.517 4.477 3.960 0.000 0.000 0.296 193 G C -0.801 174.097 174.900 -0.003 0.000 1.304 193 G CA -0.450 44.634 45.100 -0.026 0.000 0.941 193 G HN 0.021 nan 8.290 nan 0.000 0.475 194 V N -1.937 117.983 119.914 0.010 0.000 3.126 194 V HA 0.807 4.927 4.120 0.000 0.000 0.314 194 V C -0.578 175.551 176.094 0.059 0.000 1.138 194 V CA -1.292 61.032 62.300 0.040 0.000 1.034 194 V CB 1.923 33.764 31.823 0.030 0.000 1.075 194 V HN 0.662 nan 8.190 nan 0.000 0.442 195 I N 2.629 123.270 120.570 0.118 0.000 2.418 195 I HA 0.441 4.611 4.170 0.000 0.000 0.287 195 I C -0.942 175.305 176.117 0.218 0.000 1.008 195 I CA -0.528 60.850 61.300 0.130 0.000 1.104 195 I CB 1.950 40.012 38.000 0.103 0.000 1.264 195 I HN 0.451 nan 8.210 nan 0.000 0.438 196 I N 6.615 127.265 120.570 0.133 0.000 2.313 196 I HA 0.180 4.351 4.170 0.000 0.000 0.286 196 I C 0.518 176.714 176.117 0.131 0.000 1.091 196 I CA -0.540 60.837 61.300 0.130 0.000 1.216 196 I CB 0.433 38.464 38.000 0.052 0.000 1.434 196 I HN 0.607 nan 8.210 nan 0.000 0.487 197 K N 4.412 124.952 120.400 0.233 0.000 2.466 197 K HA 0.110 4.430 4.320 0.000 0.000 0.278 197 K C 1.288 177.942 176.600 0.089 0.000 1.048 197 K CA 1.279 57.654 56.287 0.148 0.000 1.088 197 K CB 0.250 32.906 32.500 0.260 0.000 0.884 197 K HN 0.897 nan 8.250 nan 0.000 0.478 198 G N 3.224 112.048 108.800 0.040 0.000 2.284 198 G HA2 -0.302 3.658 3.960 0.000 0.000 0.247 198 G HA3 -0.302 3.658 3.960 0.000 0.000 0.247 198 G C 0.026 174.937 174.900 0.018 0.000 1.012 198 G CA 0.170 45.286 45.100 0.026 0.000 0.618 198 G HN 0.656 nan 8.290 nan 0.000 0.521 199 L N 2.273 123.508 121.223 0.020 0.000 2.601 199 L HA 0.418 4.758 4.340 0.000 0.000 0.277 199 L C 0.573 177.442 176.870 -0.003 0.000 1.219 199 L CA 0.347 55.193 54.840 0.009 0.000 0.915 199 L CB 0.272 42.336 42.059 0.007 0.000 1.160 199 L HN 0.346 nan 8.230 nan 0.000 0.494 200 E N 4.595 124.791 120.200 -0.008 0.000 2.313 200 E HA 0.223 4.574 4.350 0.000 0.000 0.272 200 E C -0.804 175.775 176.600 -0.035 0.000 1.038 200 E CA -0.441 55.949 56.400 -0.017 0.000 0.863 200 E CB 0.804 30.497 29.700 -0.012 0.000 1.060 200 E HN 0.591 nan 8.360 nan 0.000 0.402 201 E N 3.082 123.260 120.200 -0.036 0.000 2.149 201 E HA 0.244 4.594 4.350 0.000 0.000 0.255 201 E C -0.470 176.101 176.600 -0.048 0.000 0.888 201 E CA -0.591 55.779 56.400 -0.049 0.000 0.742 201 E CB 1.044 30.722 29.700 -0.036 0.000 1.164 201 E HN 0.273 nan 8.360 nan 0.000 0.422 202 I N 2.447 122.981 120.570 -0.060 0.000 2.352 202 I HA 0.102 4.273 4.170 0.000 0.000 0.290 202 I C 0.747 176.819 176.117 -0.074 0.000 1.036 202 I CA -0.316 60.951 61.300 -0.055 0.000 1.336 202 I CB 0.534 38.509 38.000 -0.042 0.000 1.407 202 I HN 0.203 nan 8.210 nan 0.000 0.497 203 T N 6.408 120.888 114.554 -0.122 0.000 2.779 203 T HA 0.256 4.606 4.350 0.000 0.000 0.296 203 T C 0.413 174.926 174.700 -0.311 0.000 0.938 203 T CA -0.252 61.717 62.100 -0.218 0.000 1.119 203 T CB 0.684 69.360 68.868 -0.319 0.000 0.891 203 T HN 0.283 nan 8.240 nan 0.000 0.526 204 V N 5.871 125.720 119.914 -0.108 0.000 2.339 204 V HA 0.133 4.253 4.120 0.000 0.000 0.261 204 V C 0.882 177.032 176.094 0.094 0.000 1.058 204 V CA -0.402 61.921 62.300 0.038 0.000 0.897 204 V CB -0.056 31.936 31.823 0.281 0.000 1.052 204 V HN 0.949 nan 8.190 nan 0.000 0.480 205 H N 3.057 122.207 119.070 0.132 0.000 2.457 205 H HA -0.003 4.553 4.556 0.000 0.000 0.294 205 H C 0.864 176.246 175.328 0.091 0.000 1.064 205 H CA 1.335 57.438 56.048 0.093 0.000 1.330 205 H CB 0.129 29.904 29.762 0.023 0.000 1.395 205 H HN 0.844 nan 8.280 nan 0.000 0.541 206 N N -1.631 117.068 118.700 -0.001 0.000 3.127 206 N HA 0.003 4.744 4.740 0.000 0.000 0.239 206 N C 0.332 175.290 175.510 -0.920 0.000 1.407 206 N CA -0.847 51.928 53.050 -0.458 0.000 0.891 206 N CB 1.137 39.535 38.487 -0.150 0.000 1.447 206 N HN -0.025 nan 8.380 nan 0.000 0.507 207 K N -0.479 119.185 120.400 -1.226 0.000 2.113 207 K HA -0.198 4.122 4.320 0.000 0.000 0.208 207 K C -0.487 176.090 176.600 -0.039 0.000 1.047 207 K CA 1.785 57.704 56.287 -0.614 0.000 0.928 207 K CB -0.472 31.858 32.500 -0.282 0.000 0.716 207 K HN 0.599 nan 8.250 nan 0.000 0.446 208 D N 1.275 121.657 120.400 -0.031 0.000 2.395 208 D HA 0.020 4.660 4.640 0.000 0.000 0.250 208 D C 0.426 176.774 176.300 0.081 0.000 1.203 208 D CA 0.443 54.508 54.000 0.109 0.000 0.872 208 D CB 0.498 41.338 40.800 0.067 0.000 0.941 208 D HN 0.482 nan 8.370 nan 0.000 0.504 209 E N -0.990 119.230 120.200 0.033 0.000 2.568 209 E HA 0.022 4.372 4.350 0.000 0.000 0.220 209 E C 1.809 178.409 176.600 -0.001 0.000 0.869 209 E CA 0.020 56.438 56.400 0.030 0.000 1.268 209 E CB 1.042 30.764 29.700 0.038 0.000 1.252 209 E HN -0.031 nan 8.360 nan 0.000 0.606 210 V N 1.176 121.075 119.914 -0.025 0.000 2.332 210 V HA -0.287 3.833 4.120 0.000 0.000 0.248 210 V C 2.035 177.975 176.094 -0.256 0.000 1.055 210 V CA 1.937 64.178 62.300 -0.099 0.000 1.038 210 V CB -0.539 31.220 31.823 -0.108 0.000 0.651 210 V HN 0.335 nan 8.190 nan 0.000 0.450 211 Y N 0.936 120.877 120.300 -0.598 0.000 2.133 211 Y HA -0.280 4.271 4.550 0.000 0.000 0.287 211 Y C 2.808 178.529 175.900 -0.299 0.000 1.134 211 Y CA 2.197 59.904 58.100 -0.655 0.000 1.133 211 Y CB -0.611 37.329 38.460 -0.866 0.000 0.987 211 Y HN 0.362 nan 8.280 nan 0.000 0.502 212 Q N 0.163 119.855 119.800 -0.181 0.000 2.135 212 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 212 Q C 2.049 177.949 176.000 -0.167 0.000 0.981 212 Q CA 2.515 58.218 55.803 -0.167 0.000 0.856 212 Q CB -0.538 28.178 28.738 -0.038 0.000 0.902 212 Q HN 0.652 nan 8.270 nan 0.000 0.425 213 I N 0.121 120.619 120.570 -0.121 0.000 2.179 213 I HA -0.289 3.881 4.170 0.000 0.000 0.242 213 I C 2.158 178.229 176.117 -0.077 0.000 1.088 213 I CA 0.989 62.250 61.300 -0.065 0.000 1.357 213 I CB -0.239 37.755 38.000 -0.010 0.000 1.051 213 I HN 0.333 nan 8.210 nan 0.000 0.409 214 L N 0.193 121.325 121.223 -0.152 0.000 1.961 214 L HA -0.220 4.121 4.340 0.000 0.000 0.210 214 L C 2.466 179.204 176.870 -0.219 0.000 1.072 214 L CA 1.618 56.361 54.840 -0.160 0.000 0.749 214 L CB -0.920 40.972 42.059 -0.277 0.000 0.889 214 L HN 0.221 nan 8.230 nan 0.000 0.432 215 E N 0.191 120.149 120.200 -0.402 0.000 2.208 215 E HA -0.318 4.033 4.350 0.000 0.000 0.202 215 E C 2.085 178.572 176.600 -0.188 0.000 1.014 215 E CA 1.605 57.790 56.400 -0.359 0.000 0.819 215 E CB -0.064 29.351 29.700 -0.474 0.000 0.735 215 E HN 0.186 nan 8.360 nan 0.000 0.469 216 K N 0.210 120.524 120.400 -0.144 0.000 2.103 216 K HA -0.065 4.256 4.320 0.000 0.000 0.204 216 K C 1.912 178.480 176.600 -0.055 0.000 1.052 216 K CA 1.348 57.586 56.287 -0.083 0.000 0.945 216 K CB -0.490 31.974 32.500 -0.060 0.000 0.722 216 K HN 0.162 nan 8.250 nan 0.000 0.443 217 G N -0.287 108.490 108.800 -0.039 0.000 2.421 217 G HA2 -0.149 3.812 3.960 0.000 0.000 0.217 217 G HA3 -0.149 3.812 3.960 0.000 0.000 0.217 217 G C 1.567 176.459 174.900 -0.013 0.000 1.143 217 G CA 0.760 45.862 45.100 0.004 0.000 0.784 217 G HN 0.396 nan 8.290 nan 0.000 0.541 218 A N 1.419 124.208 122.820 -0.052 0.000 1.858 218 A HA 0.236 4.556 4.320 0.000 0.000 0.216 218 A C 2.839 180.393 177.584 -0.050 0.000 1.190 218 A CA 2.355 54.360 52.037 -0.053 0.000 0.617 218 A CB -0.962 17.983 19.000 -0.092 0.000 0.827 218 A HN 0.737 nan 8.150 nan 0.000 0.443 219 A N -0.143 122.640 122.820 -0.063 0.000 1.851 219 A HA -0.206 4.114 4.320 0.000 0.000 0.216 219 A C 2.099 179.643 177.584 -0.066 0.000 1.195 219 A CA 1.918 53.919 52.037 -0.060 0.000 0.622 219 A CB -0.602 18.362 19.000 -0.060 0.000 0.831 219 A HN 0.516 nan 8.150 nan 0.000 0.444 220 K N -1.008 119.356 120.400 -0.060 0.000 2.160 220 K HA -0.235 4.085 4.320 0.000 0.000 0.206 220 K C 2.271 178.799 176.600 -0.120 0.000 1.047 220 K CA 1.748 57.992 56.287 -0.073 0.000 0.930 220 K CB -0.165 32.310 32.500 -0.042 0.000 0.720 220 K HN 0.419 nan 8.250 nan 0.000 0.450 221 R N 0.894 121.339 120.500 -0.092 0.000 2.092 221 R HA -0.097 4.243 4.340 0.000 0.000 0.231 221 R C 2.295 178.501 176.300 -0.156 0.000 1.119 221 R CA 2.041 58.078 56.100 -0.106 0.000 0.970 221 R CB -0.562 29.742 30.300 0.007 0.000 0.864 221 R HN 0.249 nan 8.270 nan 0.000 0.440 222 T N -2.840 111.650 114.554 -0.106 0.000 3.055 222 T HA -0.014 4.336 4.350 0.000 0.000 0.265 222 T C 1.303 175.917 174.700 -0.143 0.000 1.111 222 T CA 1.464 63.505 62.100 -0.098 0.000 1.118 222 T CB -0.143 68.687 68.868 -0.063 0.000 0.909 222 T HN 0.196 nan 8.240 nan 0.000 0.501 223 T N 0.702 115.153 114.554 -0.172 0.000 3.107 223 T HA 0.535 4.886 4.350 0.000 0.000 0.249 223 T C 1.901 176.426 174.700 -0.291 0.000 1.096 223 T CA 0.458 62.448 62.100 -0.183 0.000 1.012 223 T CB -0.080 68.705 68.868 -0.138 0.000 0.977 223 T HN 0.554 nan 8.240 nan 0.000 0.527 224 A N 0.723 123.279 122.820 -0.440 0.000 2.035 224 A HA 0.643 4.963 4.320 0.000 0.000 0.208 224 A C 2.385 179.488 177.584 -0.803 0.000 1.206 224 A CA 0.753 52.312 52.037 -0.797 0.000 0.773 224 A CB -0.475 17.773 19.000 -1.253 0.000 0.878 224 A HN 0.407 nan 8.150 nan 0.000 0.469 225 A N -0.459 122.068 122.820 -0.487 0.000 2.067 225 A HA -0.001 4.319 4.320 0.000 0.000 0.219 225 A C 2.094 179.576 177.584 -0.171 0.000 1.158 225 A CA 2.054 53.963 52.037 -0.212 0.000 0.661 225 A CB -0.869 18.087 19.000 -0.073 0.000 0.801 225 A HN 0.368 nan 8.150 nan 0.000 0.452 226 T N 0.145 114.582 114.554 -0.194 0.000 2.942 226 T HA 0.068 4.418 4.350 0.000 0.000 0.265 226 T C 1.704 176.315 174.700 -0.149 0.000 1.062 226 T CA 1.041 63.058 62.100 -0.139 0.000 1.139 226 T CB -0.165 68.628 68.868 -0.125 0.000 0.883 226 T HN 0.371 nan 8.240 nan 0.000 0.468 227 L N -0.510 120.580 121.223 -0.222 0.000 2.145 227 L HA 0.293 4.633 4.340 0.000 0.000 0.201 227 L C 0.928 177.663 176.870 -0.225 0.000 1.075 227 L CA 0.755 55.463 54.840 -0.220 0.000 0.773 227 L CB -0.234 41.650 42.059 -0.291 0.000 0.936 227 L HN 0.242 nan 8.230 nan 0.000 0.451 228 M N 0.248 119.646 119.600 -0.336 0.000 2.336 228 M HA 0.230 4.710 4.480 0.000 0.000 0.342 228 M C -0.438 175.761 176.300 -0.168 0.000 1.128 228 M CA -0.164 54.910 55.300 -0.378 0.000 1.016 228 M CB 1.494 33.525 32.600 -0.948 0.000 1.665 228 M HN 0.078 nan 8.290 nan 0.000 0.445 229 N N 1.710 120.407 118.700 -0.003 0.000 2.483 229 N HA 0.261 5.001 4.740 0.000 0.000 0.264 229 N C 0.497 176.099 175.510 0.153 0.000 1.197 229 N CA 0.139 53.237 53.050 0.078 0.000 0.927 229 N CB 0.540 39.088 38.487 0.102 0.000 1.065 229 N HN 0.940 nan 8.380 nan 0.000 0.461 230 A N 1.431 124.308 122.820 0.096 0.000 2.771 230 A HA -0.297 4.023 4.320 0.000 0.000 0.294 230 A C 1.072 178.740 177.584 0.140 0.000 1.500 230 A CA 1.008 53.101 52.037 0.093 0.000 0.829 230 A CB -2.488 16.554 19.000 0.070 0.000 0.998 230 A HN 0.929 nan 8.150 nan 0.000 0.526 231 Y N 1.454 121.757 120.300 0.006 0.000 2.132 231 Y HA -0.337 4.213 4.550 0.000 0.000 0.280 231 Y C 2.588 178.508 175.900 0.033 0.000 1.193 231 Y CA 3.200 61.286 58.100 -0.023 0.000 1.157 231 Y CB -0.255 38.059 38.460 -0.243 0.000 0.966 231 Y HN 0.956 nan 8.280 nan 0.000 0.511 232 S N -2.210 113.506 115.700 0.027 0.000 2.481 232 S HA -0.084 4.387 4.470 0.000 0.000 0.231 232 S C 1.811 176.351 174.600 -0.099 0.000 0.996 232 S CA 1.098 59.272 58.200 -0.043 0.000 0.942 232 S CB -0.287 62.934 63.200 0.035 0.000 0.768 232 S HN 0.376 nan 8.310 nan 0.000 0.520 233 S N 1.327 116.979 115.700 -0.080 0.000 2.499 233 S HA 0.267 4.737 4.470 0.000 0.000 0.225 233 S C 1.527 176.035 174.600 -0.154 0.000 1.050 233 S CA -0.188 57.953 58.200 -0.098 0.000 0.928 233 S CB 0.050 63.214 63.200 -0.059 0.000 0.803 233 S HN 0.540 nan 8.310 nan 0.000 0.506 234 R N 1.693 122.108 120.500 -0.142 0.000 2.393 234 R HA 0.243 4.583 4.340 0.000 0.000 0.244 234 R C 0.131 176.204 176.300 -0.377 0.000 0.920 234 R CA -0.039 55.918 56.100 -0.237 0.000 1.076 234 R CB 0.495 30.680 30.300 -0.191 0.000 1.119 234 R HN 0.292 nan 8.270 nan 0.000 0.524 235 S N 0.070 115.549 115.700 -0.370 0.000 2.549 235 S HA 0.343 4.813 4.470 0.000 0.000 0.297 235 S C -0.454 173.915 174.600 -0.385 0.000 1.115 235 S CA -0.886 57.080 58.200 -0.390 0.000 1.059 235 S CB 1.429 64.209 63.200 -0.699 0.000 1.046 235 S HN 0.121 nan 8.310 nan 0.000 0.506 236 H N 1.321 120.371 119.070 -0.034 0.000 2.467 236 H HA 0.543 5.099 4.556 0.000 0.000 0.326 236 H C -0.475 174.877 175.328 0.040 0.000 1.094 236 H CA -0.324 55.731 56.048 0.012 0.000 1.253 236 H CB 1.673 31.461 29.762 0.043 0.000 1.439 236 H HN 0.677 nan 8.280 nan 0.000 0.479 237 S N 2.981 118.773 115.700 0.153 0.000 2.498 237 S HA 0.400 4.870 4.470 0.000 0.000 0.317 237 S C -0.658 174.014 174.600 0.120 0.000 1.090 237 S CA -0.707 57.574 58.200 0.135 0.000 1.089 237 S CB 0.299 63.565 63.200 0.110 0.000 0.997 237 S HN 0.341 nan 8.310 nan 0.000 0.470 238 V N 6.416 126.399 119.914 0.115 0.000 2.304 238 V HA 0.446 4.567 4.120 0.000 0.000 0.278 238 V C -0.727 175.430 176.094 0.105 0.000 1.018 238 V CA -0.682 61.662 62.300 0.073 0.000 0.814 238 V CB 0.458 32.296 31.823 0.025 0.000 1.021 238 V HN 0.873 nan 8.190 nan 0.000 0.440 239 F N 3.924 123.868 119.950 -0.011 0.000 2.371 239 F HA 0.596 5.123 4.527 0.000 0.000 0.363 239 F C 0.596 176.390 175.800 -0.010 0.000 1.122 239 F CA 0.169 58.167 58.000 -0.002 0.000 1.129 239 F CB 1.120 40.119 39.000 -0.001 0.000 1.173 239 F HN 0.443 nan 8.300 nan 0.000 0.489 240 S N 5.054 120.596 115.700 -0.264 0.000 2.472 240 S HA 0.615 5.086 4.470 0.000 0.000 0.303 240 S C -0.993 173.488 174.600 -0.198 0.000 1.099 240 S CA -0.767 57.348 58.200 -0.142 0.000 1.077 240 S CB 1.882 65.015 63.200 -0.112 0.000 1.031 240 S HN 0.536 nan 8.310 nan 0.000 0.487 241 V N 3.723 123.616 119.914 -0.035 0.000 2.444 241 V HA 0.640 4.760 4.120 0.000 0.000 0.294 241 V C -0.833 175.259 176.094 -0.004 0.000 1.022 241 V CA -0.075 62.225 62.300 0.000 0.000 0.850 241 V CB 1.597 33.486 31.823 0.110 0.000 0.992 241 V HN 0.925 nan 8.190 nan 0.000 0.426 242 T N 8.448 122.998 114.554 -0.007 0.000 2.779 242 T HA 0.631 4.981 4.350 0.000 0.000 0.280 242 T C -0.374 174.331 174.700 0.009 0.000 0.987 242 T CA -0.100 61.992 62.100 -0.014 0.000 0.966 242 T CB 1.018 69.889 68.868 0.006 0.000 0.933 242 T HN 0.561 nan 8.240 nan 0.000 0.442 243 I N 3.357 123.894 120.570 -0.055 0.000 2.362 243 I HA 0.326 4.496 4.170 0.000 0.000 0.289 243 I C 0.007 176.061 176.117 -0.106 0.000 0.994 243 I CA -0.871 60.416 61.300 -0.022 0.000 1.158 243 I CB 1.140 39.110 38.000 -0.050 0.000 1.315 243 I HN 0.505 nan 8.210 nan 0.000 0.451 244 H N 7.749 126.845 119.070 0.044 0.000 2.541 244 H HA 0.558 5.114 4.556 0.000 0.000 0.316 244 H C -0.782 174.594 175.328 0.080 0.000 1.043 244 H CA -0.421 55.650 56.048 0.038 0.000 1.232 244 H CB 1.560 31.337 29.762 0.025 0.000 1.406 244 H HN 0.450 nan 8.280 nan 0.000 0.469 245 M N 2.480 122.153 119.600 0.121 0.000 2.465 245 M HA 0.328 4.809 4.480 0.000 0.000 0.316 245 M C -0.120 176.232 176.300 0.085 0.000 1.121 245 M CA -0.642 54.729 55.300 0.119 0.000 0.934 245 M CB 2.902 35.528 32.600 0.044 0.000 1.692 245 M HN 0.255 nan 8.290 nan 0.000 0.444 246 K N 2.268 122.724 120.400 0.094 0.000 2.624 246 K HA 0.244 4.564 4.320 0.000 0.000 0.200 246 K C -1.143 175.492 176.600 0.059 0.000 1.036 246 K CA -0.187 56.138 56.287 0.063 0.000 1.029 246 K CB 0.991 33.527 32.500 0.061 0.000 1.317 246 K HN 0.752 nan 8.250 nan 0.000 0.555 247 E N 2.063 122.287 120.200 0.040 0.000 2.289 247 E HA 0.061 4.411 4.350 0.000 0.000 0.278 247 E C -1.135 175.481 176.600 0.027 0.000 1.032 247 E CA -0.094 56.326 56.400 0.034 0.000 0.854 247 E CB 1.220 30.930 29.700 0.016 0.000 1.046 247 E HN 0.295 nan 8.360 nan 0.000 0.409 248 T N 3.732 118.304 114.554 0.030 0.000 2.809 248 T HA 0.250 4.600 4.350 0.000 0.000 0.296 248 T C -0.307 174.406 174.700 0.021 0.000 1.015 248 T CA -0.526 61.589 62.100 0.024 0.000 0.954 248 T CB 0.844 69.728 68.868 0.027 0.000 0.950 248 T HN 0.482 nan 8.240 nan 0.000 0.450 249 T N 4.653 119.217 114.554 0.016 0.000 2.701 249 T HA 0.177 4.527 4.350 0.000 0.000 0.303 249 T C 2.037 176.746 174.700 0.015 0.000 1.030 249 T CA -0.203 61.906 62.100 0.014 0.000 1.010 249 T CB 0.259 69.134 68.868 0.011 0.000 1.007 249 T HN 0.731 nan 8.240 nan 0.000 0.532 250 I N -1.089 119.490 120.570 0.014 0.000 2.830 250 I HA -0.022 4.148 4.170 0.000 0.000 0.263 250 I C 1.064 177.188 176.117 0.012 0.000 1.230 250 I CA 1.235 62.543 61.300 0.014 0.000 1.480 250 I CB -0.279 37.728 38.000 0.013 0.000 1.095 250 I HN 0.354 nan 8.210 nan 0.000 0.455 251 D N 1.832 122.239 120.400 0.011 0.000 2.333 251 D HA 0.107 4.748 4.640 0.000 0.000 0.208 251 D C 1.398 177.704 176.300 0.009 0.000 0.984 251 D CA 1.142 55.148 54.000 0.009 0.000 0.873 251 D CB 0.400 41.205 40.800 0.008 0.000 0.935 251 D HN 0.584 nan 8.370 nan 0.000 0.521 252 G N 2.314 111.120 108.800 0.011 0.000 2.520 252 G HA2 -0.231 3.730 3.960 0.000 0.000 0.264 252 G HA3 -0.231 3.730 3.960 0.000 0.000 0.264 252 G C -0.325 174.581 174.900 0.010 0.000 1.140 252 G CA -0.163 44.943 45.100 0.011 0.000 1.012 252 G HN 0.296 nan 8.290 nan 0.000 0.511 253 E N -0.157 120.049 120.200 0.010 0.000 2.191 253 E HA 0.538 4.889 4.350 0.000 0.000 0.274 253 E C 0.025 176.631 176.600 0.010 0.000 0.948 253 E CA -0.762 55.643 56.400 0.008 0.000 0.802 253 E CB 1.050 30.754 29.700 0.007 0.000 1.137 253 E HN 0.427 nan 8.360 nan 0.000 0.397 254 E N 3.762 123.967 120.200 0.009 0.000 2.151 254 E HA 0.332 4.682 4.350 0.000 0.000 0.275 254 E C -0.811 175.793 176.600 0.007 0.000 0.936 254 E CA -0.507 55.900 56.400 0.011 0.000 0.777 254 E CB 1.369 31.077 29.700 0.013 0.000 1.108 254 E HN 0.361 nan 8.360 nan 0.000 0.401 255 L N 2.724 123.952 121.223 0.008 0.000 2.319 255 L HA 0.464 4.804 4.340 0.000 0.000 0.281 255 L C -0.612 176.258 176.870 0.001 0.000 1.005 255 L CA -1.108 53.732 54.840 -0.001 0.000 0.828 255 L CB 1.349 43.405 42.059 -0.005 0.000 1.227 255 L HN 0.241 nan 8.230 nan 0.000 0.415 256 V N 3.838 123.750 119.914 -0.003 0.000 2.333 256 V HA 0.343 4.463 4.120 0.000 0.000 0.274 256 V C 0.061 176.142 176.094 -0.022 0.000 1.028 256 V CA -0.438 61.864 62.300 0.004 0.000 0.851 256 V CB 1.247 33.079 31.823 0.014 0.000 1.000 256 V HN 0.724 nan 8.190 nan 0.000 0.456 257 K N 5.237 125.618 120.400 -0.031 0.000 2.295 257 K HA 0.812 5.132 4.320 0.000 0.000 0.239 257 K C -1.094 175.441 176.600 -0.108 0.000 0.991 257 K CA -0.689 55.550 56.287 -0.080 0.000 0.845 257 K CB 2.688 35.134 32.500 -0.089 0.000 1.197 257 K HN 0.445 nan 8.250 nan 0.000 0.441 258 I N 1.166 121.634 120.570 -0.170 0.000 2.529 258 I HA 0.341 4.511 4.170 0.000 0.000 0.284 258 I C -0.579 175.412 176.117 -0.211 0.000 1.088 258 I CA -0.674 60.462 61.300 -0.274 0.000 1.062 258 I CB 2.153 39.968 38.000 -0.308 0.000 1.218 258 I HN 0.722 nan 8.210 nan 0.000 0.442 259 G N 4.779 113.470 108.800 -0.182 0.000 2.461 259 G HA2 0.652 4.612 3.960 0.000 0.000 0.323 259 G HA3 0.652 4.612 3.960 0.000 0.000 0.323 259 G C -1.372 173.476 174.900 -0.088 0.000 1.229 259 G CA -0.531 44.506 45.100 -0.105 0.000 0.941 259 G HN 0.502 nan 8.290 nan 0.000 0.477 260 K N 1.375 121.746 120.400 -0.047 0.000 2.443 260 K HA 0.634 4.954 4.320 0.000 0.000 0.252 260 K C -1.725 174.875 176.600 0.000 0.000 0.933 260 K CA -0.807 55.462 56.287 -0.031 0.000 0.792 260 K CB 2.102 34.580 32.500 -0.037 0.000 1.185 260 K HN 0.354 nan 8.250 nan 0.000 0.425 261 L N 3.355 124.585 121.223 0.011 0.000 2.365 261 L HA 0.511 4.851 4.340 0.000 0.000 0.273 261 L C -1.694 175.193 176.870 0.028 0.000 1.000 261 L CA -0.129 54.728 54.840 0.029 0.000 0.819 261 L CB 1.849 43.940 42.059 0.052 0.000 1.284 261 L HN 0.709 nan 8.230 nan 0.000 0.418 262 N N 5.266 123.971 118.700 0.007 0.000 2.372 262 N HA 0.624 5.364 4.740 0.000 0.000 0.285 262 N C -1.489 174.004 175.510 -0.029 0.000 1.008 262 N CA -0.513 52.529 53.050 -0.014 0.000 0.880 262 N CB 1.735 40.181 38.487 -0.068 0.000 1.239 262 N HN 0.473 nan 8.380 nan 0.000 0.484 263 L N 2.662 123.907 121.223 0.037 0.000 2.295 263 L HA 0.516 4.856 4.340 0.000 0.000 0.281 263 L C -0.877 175.984 176.870 -0.015 0.000 1.018 263 L CA -0.976 53.873 54.840 0.015 0.000 0.841 263 L CB 1.154 43.261 42.059 0.079 0.000 1.218 263 L HN 0.237 nan 8.230 nan 0.000 0.424 264 V N 1.528 121.352 119.914 -0.150 0.000 2.370 264 V HA 0.260 4.380 4.120 0.000 0.000 0.283 264 V C -0.362 175.737 176.094 0.008 0.000 1.023 264 V CA -0.496 61.721 62.300 -0.138 0.000 0.857 264 V CB 1.913 33.473 31.823 -0.438 0.000 0.985 264 V HN 0.577 nan 8.190 nan 0.000 0.443 265 D N 5.173 125.613 120.400 0.067 0.000 2.454 265 D HA 0.386 5.026 4.640 0.000 0.000 0.225 265 D C -0.097 176.282 176.300 0.131 0.000 1.081 265 D CA -0.226 53.827 54.000 0.089 0.000 0.864 265 D CB 0.725 41.555 40.800 0.051 0.000 1.040 265 D HN 0.386 nan 8.370 nan 0.000 0.517 266 L N 1.688 123.028 121.223 0.195 0.000 2.472 266 L HA 0.414 4.754 4.340 0.000 0.000 0.260 266 L C 1.135 178.047 176.870 0.070 0.000 1.209 266 L CA -0.886 54.118 54.840 0.274 0.000 0.817 266 L CB 0.520 42.767 42.059 0.314 0.000 1.106 266 L HN 0.373 nan 8.230 nan 0.000 0.479 267 A N 0.943 123.746 122.820 -0.029 0.000 2.407 267 A HA 0.448 4.768 4.320 0.000 0.000 0.248 267 A C 0.607 178.074 177.584 -0.195 0.000 1.082 267 A CA 0.031 51.901 52.037 -0.277 0.000 0.785 267 A CB 0.103 18.740 19.000 -0.604 0.000 1.020 267 A HN 0.814 nan 8.150 nan 0.000 0.489 268 G N 0.798 109.476 108.800 -0.202 0.000 2.265 268 G HA2 0.286 4.246 3.960 0.000 0.000 0.240 268 G HA3 0.286 4.246 3.960 0.000 0.000 0.240 268 G C 1.061 175.807 174.900 -0.255 0.000 1.270 268 G CA 0.357 45.320 45.100 -0.229 0.000 0.901 268 G HN 1.405 nan 8.290 nan 0.000 0.507 269 S N 1.044 116.511 115.700 -0.388 0.000 2.481 269 S HA -0.044 4.426 4.470 0.000 0.000 0.231 269 S C 0.696 175.185 174.600 -0.186 0.000 0.996 269 S CA 0.530 58.508 58.200 -0.370 0.000 0.942 269 S CB -0.188 62.612 63.200 -0.667 0.000 0.768 269 S HN 0.751 nan 8.310 nan 0.000 0.520 270 E N 1.908 122.015 120.200 -0.156 0.000 2.568 270 E HA 0.267 4.617 4.350 0.000 0.000 0.262 270 E C -0.158 176.404 176.600 -0.064 0.000 0.961 270 E CA 0.188 56.532 56.400 -0.093 0.000 0.945 270 E CB 0.026 29.676 29.700 -0.084 0.000 0.924 270 E HN 0.432 nan 8.360 nan 0.000 0.467 289 N N 2.710 121.393 118.700 -0.028 0.000 2.558 289 N HA 0.153 4.893 4.740 0.000 0.000 0.233 289 N C 0.627 176.159 175.510 0.037 0.000 1.038 289 N CA 0.100 53.143 53.050 -0.013 0.000 0.934 289 N CB 1.566 40.046 38.487 -0.011 0.000 1.175 289 N HN 0.337 nan 8.380 nan 0.000 0.512 290 Q N 1.858 121.676 119.800 0.030 0.000 2.135 290 Q HA -0.037 4.303 4.340 0.000 0.000 0.204 290 Q C 1.200 177.227 176.000 0.045 0.000 0.981 290 Q CA 1.755 57.579 55.803 0.034 0.000 0.856 290 Q CB 0.011 28.762 28.738 0.023 0.000 0.902 290 Q HN 0.509 nan 8.270 nan 0.000 0.425 291 S N -0.411 115.330 115.700 0.067 0.000 2.387 291 S HA -0.006 4.464 4.470 0.000 0.000 0.226 291 S C 1.731 176.335 174.600 0.006 0.000 1.026 291 S CA 0.702 58.904 58.200 0.003 0.000 0.972 291 S CB -0.196 62.943 63.200 -0.102 0.000 0.814 291 S HN 0.366 nan 8.310 nan 0.000 0.477 292 L N 1.144 122.447 121.223 0.134 0.000 2.027 292 L HA -0.073 4.267 4.340 0.000 0.000 0.206 292 L C 2.090 179.027 176.870 0.112 0.000 1.074 292 L CA 1.156 56.089 54.840 0.155 0.000 0.745 292 L CB -0.350 41.815 42.059 0.176 0.000 0.898 292 L HN 0.303 nan 8.230 nan 0.000 0.433 293 L N -1.208 120.065 121.223 0.083 0.000 2.083 293 L HA -0.226 4.114 4.340 0.000 0.000 0.209 293 L C 2.488 179.392 176.870 0.055 0.000 1.083 293 L CA 1.631 56.513 54.840 0.069 0.000 0.752 293 L CB -0.962 41.126 42.059 0.047 0.000 0.899 293 L HN 0.305 nan 8.230 nan 0.000 0.433 294 T N 0.131 114.708 114.554 0.037 0.000 2.737 294 T HA -0.182 4.168 4.350 0.000 0.000 0.265 294 T C 1.971 176.673 174.700 0.004 0.000 1.038 294 T CA 0.914 63.020 62.100 0.010 0.000 1.144 294 T CB -0.300 68.570 68.868 0.005 0.000 0.866 294 T HN 0.199 nan 8.240 nan 0.000 0.434 295 L N 0.925 122.168 121.223 0.033 0.000 2.051 295 L HA -0.176 4.164 4.340 0.000 0.000 0.214 295 L C 2.686 179.589 176.870 0.054 0.000 1.076 295 L CA 2.116 56.986 54.840 0.049 0.000 0.758 295 L CB -1.064 41.056 42.059 0.101 0.000 0.890 295 L HN 0.443 nan 8.230 nan 0.000 0.433 296 G N -0.848 108.030 108.800 0.131 0.000 2.422 296 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 296 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 296 G C 1.637 176.529 174.900 -0.013 0.000 1.140 296 G CA 0.444 45.627 45.100 0.139 0.000 0.775 296 G HN 0.375 nan 8.290 nan 0.000 0.545 297 R N -0.418 120.071 120.500 -0.019 0.000 2.119 297 R HA 0.117 4.457 4.340 0.000 0.000 0.222 297 R C 2.558 178.780 176.300 -0.131 0.000 1.088 297 R CA 0.534 56.597 56.100 -0.061 0.000 0.984 297 R CB -0.254 30.022 30.300 -0.040 0.000 0.884 297 R HN 0.268 nan 8.270 nan 0.000 0.447 298 V N 1.299 121.117 119.914 -0.161 0.000 2.307 298 V HA -0.205 3.915 4.120 0.000 0.000 0.245 298 V C 2.192 178.148 176.094 -0.230 0.000 1.045 298 V CA 1.613 63.748 62.300 -0.275 0.000 1.024 298 V CB -0.282 31.367 31.823 -0.290 0.000 0.651 298 V HN 0.256 nan 8.190 nan 0.000 0.449 299 I N -0.056 120.403 120.570 -0.186 0.000 2.264 299 I HA -0.262 3.908 4.170 0.000 0.000 0.248 299 I C 2.515 178.512 176.117 -0.200 0.000 1.111 299 I CA 1.834 63.007 61.300 -0.212 0.000 1.382 299 I CB -0.533 37.281 38.000 -0.309 0.000 1.060 299 I HN 0.340 nan 8.210 nan 0.000 0.418 300 T N 0.641 115.089 114.554 -0.177 0.000 2.708 300 T HA -0.163 4.187 4.350 0.000 0.000 0.266 300 T C 2.051 176.681 174.700 -0.118 0.000 1.037 300 T CA 1.492 63.510 62.100 -0.137 0.000 1.146 300 T CB -0.300 68.509 68.868 -0.098 0.000 0.865 300 T HN 0.487 nan 8.240 nan 0.000 0.435 301 A N 1.215 123.955 122.820 -0.133 0.000 1.902 301 A HA -0.004 4.316 4.320 0.000 0.000 0.217 301 A C 2.309 179.825 177.584 -0.113 0.000 1.181 301 A CA 1.253 53.215 52.037 -0.124 0.000 0.623 301 A CB -0.869 18.024 19.000 -0.179 0.000 0.818 301 A HN 0.480 nan 8.150 nan 0.000 0.443 302 L N 0.025 121.167 121.223 -0.134 0.000 2.046 302 L HA -0.171 4.169 4.340 0.000 0.000 0.208 302 L C 2.601 179.422 176.870 -0.081 0.000 1.077 302 L CA 1.612 56.393 54.840 -0.097 0.000 0.747 302 L CB -0.692 41.309 42.059 -0.096 0.000 0.896 302 L HN 0.449 nan 8.230 nan 0.000 0.432 303 V N -3.542 116.314 119.914 -0.097 0.000 2.719 303 V HA -0.098 4.022 4.120 0.000 0.000 0.252 303 V C 1.604 177.657 176.094 -0.067 0.000 1.065 303 V CA 1.162 63.409 62.300 -0.088 0.000 1.086 303 V CB -0.577 31.180 31.823 -0.110 0.000 0.700 303 V HN 0.429 nan 8.190 nan 0.000 0.467 304 E N 0.141 120.302 120.200 -0.065 0.000 2.465 304 E HA 0.225 4.575 4.350 0.000 0.000 0.191 304 E C 0.208 176.786 176.600 -0.037 0.000 1.053 304 E CA -0.296 56.076 56.400 -0.047 0.000 0.869 304 E CB 0.033 29.706 29.700 -0.044 0.000 0.977 304 E HN 0.543 nan 8.360 nan 0.000 0.483 305 R N 0.634 121.111 120.500 -0.039 0.000 3.516 305 R HA -0.125 4.215 4.340 0.000 0.000 0.271 305 R C -0.548 175.740 176.300 -0.019 0.000 1.098 305 R CA 0.643 56.727 56.100 -0.027 0.000 0.732 305 R CB -2.460 27.828 30.300 -0.020 0.000 1.152 305 R HN 0.043 nan 8.270 nan 0.000 0.455 306 T N 0.709 115.247 114.554 -0.026 0.000 2.814 306 T HA 0.153 4.503 4.350 0.000 0.000 0.297 306 T C -1.020 173.682 174.700 0.002 0.000 0.956 306 T CA -1.338 60.756 62.100 -0.011 0.000 1.123 306 T CB 1.379 70.237 68.868 -0.017 0.000 0.902 306 T HN -0.006 nan 8.240 nan 0.000 0.528 307 P HA -0.180 nan 4.420 nan 0.000 0.217 307 P C 0.445 177.796 177.300 0.084 0.000 1.162 307 P CA 1.236 64.366 63.100 0.050 0.000 0.901 307 P CB 0.013 31.745 31.700 0.053 0.000 0.793 308 H N -0.286 118.776 119.070 -0.012 0.000 2.562 308 H HA 0.303 4.859 4.556 0.000 0.000 0.314 308 H C -1.117 174.176 175.328 -0.059 0.000 1.079 308 H CA -0.561 55.478 56.048 -0.015 0.000 1.349 308 H CB 0.651 30.406 29.762 -0.012 0.000 1.432 308 H HN -0.230 nan 8.280 nan 0.000 0.479 309 V N 8.700 128.293 119.914 -0.535 0.000 2.378 309 V HA 0.173 4.293 4.120 0.000 0.000 0.288 309 V C -1.656 173.922 176.094 -0.860 0.000 1.016 309 V CA -1.474 60.431 62.300 -0.657 0.000 0.840 309 V CB 1.673 33.103 31.823 -0.656 0.000 0.994 309 V HN 0.792 nan 8.190 nan 0.000 0.431 310 P HA -0.058 nan 4.420 nan 0.000 0.299 310 P C 0.702 177.882 177.300 -0.200 0.000 1.515 310 P CA 0.273 63.127 63.100 -0.409 0.000 0.770 310 P CB -0.102 31.481 31.700 -0.194 0.000 1.614 311 Y N 1.103 121.329 120.300 -0.123 0.000 2.062 311 Y HA -0.227 4.323 4.550 0.000 0.000 0.276 311 Y C 2.683 178.567 175.900 -0.027 0.000 1.189 311 Y CA 1.727 59.793 58.100 -0.057 0.000 1.130 311 Y CB -1.195 37.238 38.460 -0.045 0.000 0.959 311 Y HN 0.015 nan 8.280 nan 0.000 0.499 312 R N 0.421 121.017 120.500 0.160 0.000 2.293 312 R HA -0.126 4.214 4.340 0.000 0.000 0.219 312 R C 1.236 177.575 176.300 0.065 0.000 1.091 312 R CA 0.815 56.975 56.100 0.100 0.000 1.004 312 R CB -0.227 30.132 30.300 0.099 0.000 0.865 312 R HN 0.509 nan 8.270 nan 0.000 0.469 313 E N 0.292 120.524 120.200 0.053 0.000 2.485 313 E HA -0.030 4.320 4.350 0.000 0.000 0.194 313 E C -0.357 176.259 176.600 0.027 0.000 1.098 313 E CA 0.164 56.587 56.400 0.038 0.000 0.878 313 E CB 0.272 29.993 29.700 0.035 0.000 0.939 313 E HN 0.171 nan 8.360 nan 0.000 0.503 314 S N -1.288 114.429 115.700 0.028 0.000 2.580 314 S HA 0.182 4.652 4.470 0.000 0.000 0.281 314 S C 0.422 175.032 174.600 0.016 0.000 1.129 314 S CA -1.041 57.170 58.200 0.018 0.000 0.862 314 S CB 1.517 64.724 63.200 0.012 0.000 1.090 314 S HN -0.169 nan 8.310 nan 0.000 0.451 315 K N 1.067 121.470 120.400 0.006 0.000 1.991 315 K HA -0.108 4.212 4.320 0.000 0.000 0.212 315 K C 1.951 178.552 176.600 0.003 0.000 1.049 315 K CA 1.620 57.906 56.287 -0.001 0.000 0.932 315 K CB -0.930 31.568 32.500 -0.004 0.000 0.717 315 K HN 0.590 nan 8.250 nan 0.000 0.441 316 L N 1.930 123.144 121.223 -0.016 0.000 2.021 316 L HA -0.249 4.091 4.340 0.000 0.000 0.215 316 L C 2.423 179.303 176.870 0.016 0.000 1.074 316 L CA 2.685 57.503 54.840 -0.037 0.000 0.760 316 L CB -1.150 40.804 42.059 -0.175 0.000 0.889 316 L HN 0.468 nan 8.230 nan 0.000 0.433 317 T N -3.696 110.883 114.554 0.041 0.000 2.995 317 T HA -0.121 4.229 4.350 0.000 0.000 0.269 317 T C 1.987 176.768 174.700 0.135 0.000 1.091 317 T CA 1.061 63.232 62.100 0.118 0.000 1.128 317 T CB -0.404 68.541 68.868 0.129 0.000 0.891 317 T HN 0.392 nan 8.240 nan 0.000 0.492 318 R N 0.331 120.876 120.500 0.075 0.000 2.080 318 R HA 0.290 4.630 4.340 0.000 0.000 0.222 318 R C 2.458 178.762 176.300 0.007 0.000 1.107 318 R CA 0.917 57.042 56.100 0.041 0.000 0.980 318 R CB -0.361 29.955 30.300 0.028 0.000 0.879 318 R HN 0.394 nan 8.270 nan 0.000 0.439 319 I N 0.964 121.541 120.570 0.013 0.000 2.113 319 I HA -0.266 3.905 4.170 0.000 0.000 0.238 319 I C 1.471 177.590 176.117 0.002 0.000 1.070 319 I CA 1.426 62.729 61.300 0.004 0.000 1.332 319 I CB -0.114 37.889 38.000 0.006 0.000 1.044 319 I HN 0.119 nan 8.210 nan 0.000 0.402 320 L N 1.024 122.262 121.223 0.025 0.000 2.737 320 L HA 0.067 4.407 4.340 0.000 0.000 0.236 320 L C 2.031 178.934 176.870 0.055 0.000 1.219 320 L CA -0.032 54.833 54.840 0.042 0.000 1.021 320 L CB -0.387 41.718 42.059 0.077 0.000 1.291 320 L HN 0.344 nan 8.230 nan 0.000 0.470 321 Q N 0.938 120.727 119.800 -0.019 0.000 2.112 321 Q HA -0.293 4.047 4.340 0.000 0.000 0.206 321 Q C 1.540 177.425 176.000 -0.192 0.000 0.987 321 Q CA 2.303 57.994 55.803 -0.187 0.000 0.858 321 Q CB 0.097 28.604 28.738 -0.384 0.000 0.905 321 Q HN 0.455 nan 8.270 nan 0.000 0.420 322 D N -0.764 119.570 120.400 -0.110 0.000 2.348 322 D HA -0.031 4.609 4.640 0.000 0.000 0.216 322 D C 1.117 177.424 176.300 0.013 0.000 0.970 322 D CA 0.851 54.814 54.000 -0.062 0.000 0.889 322 D CB 0.046 40.819 40.800 -0.045 0.000 0.912 322 D HN 0.209 nan 8.370 nan 0.000 0.524 323 S N -0.874 114.861 115.700 0.059 0.000 2.558 323 S HA 0.141 4.611 4.470 0.000 0.000 0.217 323 S C 0.373 175.064 174.600 0.152 0.000 0.975 323 S CA 0.010 58.283 58.200 0.122 0.000 0.912 323 S CB 0.420 63.724 63.200 0.173 0.000 0.776 323 S HN 0.154 nan 8.310 nan 0.000 0.526 324 L N 1.161 122.477 121.223 0.155 0.000 2.408 324 L HA 0.575 4.915 4.340 0.000 0.000 0.257 324 L C 0.855 177.844 176.870 0.197 0.000 1.053 324 L CA -0.217 54.729 54.840 0.177 0.000 0.922 324 L CB 0.867 43.070 42.059 0.241 0.000 1.261 324 L HN 0.158 nan 8.230 nan 0.000 0.458 325 G N 0.680 109.545 108.800 0.107 0.000 2.132 325 G HA2 -0.183 3.777 3.960 0.000 0.000 0.234 325 G HA3 -0.183 3.777 3.960 0.000 0.000 0.234 325 G C 0.420 175.358 174.900 0.064 0.000 0.989 325 G CA -0.041 45.115 45.100 0.093 0.000 0.676 325 G HN 0.872 nan 8.290 nan 0.000 0.522 326 G N -1.066 107.759 108.800 0.042 0.000 2.702 326 G HA2 0.582 4.542 3.960 0.000 0.000 0.254 326 G HA3 0.582 4.542 3.960 0.000 0.000 0.254 326 G C 0.680 175.589 174.900 0.014 0.000 1.380 326 G CA -0.592 44.510 45.100 0.004 0.000 1.042 326 G HN 0.301 nan 8.290 nan 0.000 0.557 327 R N -0.214 120.292 120.500 0.011 0.000 2.449 327 R HA 0.166 4.506 4.340 0.000 0.000 0.262 327 R C -0.153 176.173 176.300 0.043 0.000 1.006 327 R CA 0.125 56.242 56.100 0.027 0.000 1.104 327 R CB -0.185 30.133 30.300 0.029 0.000 1.206 327 R HN 0.222 nan 8.270 nan 0.000 0.538 328 T N 1.023 115.601 114.554 0.039 0.000 2.888 328 T HA 0.238 4.588 4.350 0.000 0.000 0.284 328 T C -0.182 174.543 174.700 0.042 0.000 1.017 328 T CA -0.661 61.468 62.100 0.049 0.000 1.022 328 T CB 2.333 71.230 68.868 0.048 0.000 1.013 328 T HN 0.142 nan 8.240 nan 0.000 0.465 329 R N 2.029 122.549 120.500 0.034 0.000 2.248 329 R HA 0.359 4.700 4.340 0.000 0.000 0.328 329 R C -0.799 175.533 176.300 0.054 0.000 1.067 329 R CA -0.018 56.093 56.100 0.018 0.000 0.924 329 R CB 0.061 30.352 30.300 -0.015 0.000 1.013 329 R HN 0.566 nan 8.270 nan 0.000 0.454 330 T N 2.495 117.091 114.554 0.070 0.000 2.855 330 T HA 0.406 4.756 4.350 0.000 0.000 0.281 330 T C -0.873 173.896 174.700 0.114 0.000 1.007 330 T CA -0.528 61.648 62.100 0.127 0.000 1.009 330 T CB 1.810 70.774 68.868 0.160 0.000 0.983 330 T HN 0.505 nan 8.240 nan 0.000 0.455 331 S N 1.766 117.568 115.700 0.170 0.000 2.536 331 S HA 0.676 5.146 4.470 0.000 0.000 0.287 331 S C -0.870 173.853 174.600 0.205 0.000 1.101 331 S CA -0.701 57.583 58.200 0.139 0.000 0.950 331 S CB 1.064 64.332 63.200 0.113 0.000 1.056 331 S HN 0.560 nan 8.310 nan 0.000 0.481 332 I N 2.652 123.291 120.570 0.115 0.000 2.466 332 I HA 0.462 4.632 4.170 0.000 0.000 0.289 332 I C -1.026 175.150 176.117 0.097 0.000 1.026 332 I CA -0.495 60.862 61.300 0.094 0.000 1.078 332 I CB 1.505 39.465 38.000 -0.067 0.000 1.249 332 I HN 0.461 nan 8.210 nan 0.000 0.429 333 I N 5.752 126.398 120.570 0.126 0.000 2.330 333 I HA 0.471 4.641 4.170 0.000 0.000 0.289 333 I C 0.275 176.436 176.117 0.074 0.000 1.001 333 I CA -0.417 60.927 61.300 0.073 0.000 1.193 333 I CB 1.567 39.595 38.000 0.047 0.000 1.345 333 I HN 0.592 nan 8.210 nan 0.000 0.461 334 A N 4.976 127.806 122.820 0.016 0.000 2.252 334 A HA 0.614 4.935 4.320 0.000 0.000 0.309 334 A C 0.259 177.827 177.584 -0.026 0.000 1.285 334 A CA -0.455 51.597 52.037 0.025 0.000 0.900 334 A CB 0.309 19.280 19.000 -0.048 0.000 1.157 334 A HN 0.713 nan 8.150 nan 0.000 0.536 335 T N 0.918 115.470 114.554 -0.002 0.000 2.875 335 T HA 0.713 5.063 4.350 0.000 0.000 0.284 335 T C 0.041 174.709 174.700 -0.053 0.000 0.995 335 T CA -0.436 61.645 62.100 -0.032 0.000 1.060 335 T CB 0.643 69.496 68.868 -0.024 0.000 0.967 335 T HN 0.940 nan 8.240 nan 0.000 0.476 336 I N -1.325 119.206 120.570 -0.066 0.000 3.174 336 I HA 0.802 4.972 4.170 0.000 0.000 0.313 336 I C -0.492 175.572 176.117 -0.088 0.000 1.155 336 I CA -1.220 60.036 61.300 -0.074 0.000 0.977 336 I CB 2.175 40.131 38.000 -0.074 0.000 1.248 336 I HN 0.685 nan 8.210 nan 0.000 0.453 337 S N 1.763 117.409 115.700 -0.089 0.000 2.593 337 S HA 0.662 5.132 4.470 0.000 0.000 0.297 337 S C -2.030 172.485 174.600 -0.142 0.000 1.112 337 S CA -1.539 56.594 58.200 -0.111 0.000 1.043 337 S CB 1.588 64.744 63.200 -0.074 0.000 1.054 337 S HN 0.707 nan 8.310 nan 0.000 0.516 338 P HA 0.282 nan 4.420 nan 0.000 0.264 338 P C 0.067 177.267 177.300 -0.166 0.000 1.259 338 P CA -0.002 62.915 63.100 -0.306 0.000 0.841 338 P CB 0.055 31.347 31.700 -0.679 0.000 1.232 339 A N 1.191 123.991 122.820 -0.034 0.000 2.445 339 A HA 0.276 4.596 4.320 0.000 0.000 0.242 339 A C 1.621 179.196 177.584 -0.014 0.000 1.075 339 A CA 0.344 52.432 52.037 0.085 0.000 0.777 339 A CB 0.141 19.212 19.000 0.118 0.000 1.013 339 A HN 0.218 nan 8.150 nan 0.000 0.493 340 S N 1.881 117.540 115.700 -0.068 0.000 2.481 340 S HA -0.069 4.401 4.470 0.000 0.000 0.231 340 S C 1.458 176.064 174.600 0.010 0.000 0.996 340 S CA 1.002 59.174 58.200 -0.046 0.000 0.942 340 S CB -0.522 62.645 63.200 -0.054 0.000 0.768 340 S HN 0.607 nan 8.310 nan 0.000 0.520 341 L N 1.346 122.581 121.223 0.020 0.000 2.201 341 L HA 0.041 4.381 4.340 0.000 0.000 0.212 341 L C 1.380 178.258 176.870 0.013 0.000 1.105 341 L CA 0.807 55.661 54.840 0.024 0.000 0.775 341 L CB -0.422 41.653 42.059 0.027 0.000 0.913 341 L HN 0.374 nan 8.230 nan 0.000 0.440 342 N N -0.297 118.406 118.700 0.005 0.000 2.235 342 N HA 0.012 4.752 4.740 0.000 0.000 0.209 342 N C 1.541 177.051 175.510 -0.001 0.000 1.122 342 N CA -0.011 53.037 53.050 -0.004 0.000 0.845 342 N CB 0.625 39.102 38.487 -0.017 0.000 1.004 342 N HN 0.148 nan 8.380 nan 0.000 0.499 343 L N 1.925 123.153 121.223 0.008 0.000 1.976 343 L HA -0.249 4.091 4.340 0.000 0.000 0.223 343 L C 2.214 179.099 176.870 0.024 0.000 1.081 343 L CA 2.042 56.893 54.840 0.018 0.000 0.784 343 L CB -0.635 41.441 42.059 0.028 0.000 0.896 343 L HN 0.191 nan 8.230 nan 0.000 0.438 344 E N -1.090 119.124 120.200 0.024 0.000 2.070 344 E HA -0.271 4.079 4.350 0.000 0.000 0.197 344 E C 2.008 178.622 176.600 0.022 0.000 1.004 344 E CA 1.623 58.039 56.400 0.027 0.000 0.805 344 E CB -0.080 29.634 29.700 0.023 0.000 0.744 344 E HN 0.593 nan 8.360 nan 0.000 0.451 345 E N -0.266 119.938 120.200 0.007 0.000 2.152 345 E HA -0.090 4.260 4.350 0.000 0.000 0.192 345 E C 2.143 178.740 176.600 -0.004 0.000 0.983 345 E CA 0.945 57.343 56.400 -0.004 0.000 0.818 345 E CB -0.314 29.370 29.700 -0.026 0.000 0.758 345 E HN 0.245 nan 8.360 nan 0.000 0.467 346 T N 1.801 116.352 114.554 -0.005 0.000 2.684 346 T HA -0.096 4.254 4.350 0.000 0.000 0.267 346 T C 2.020 176.718 174.700 -0.003 0.000 1.036 346 T CA 0.824 62.917 62.100 -0.011 0.000 1.148 346 T CB -0.150 68.712 68.868 -0.009 0.000 0.863 346 T HN 0.106 nan 8.240 nan 0.000 0.436 347 L N 0.350 121.588 121.223 0.025 0.000 2.141 347 L HA -0.052 4.288 4.340 0.000 0.000 0.209 347 L C 2.863 179.751 176.870 0.030 0.000 1.094 347 L CA 0.786 55.651 54.840 0.041 0.000 0.763 347 L CB -0.517 41.602 42.059 0.100 0.000 0.908 347 L HN 0.241 nan 8.230 nan 0.000 0.437 348 S N -0.702 115.028 115.700 0.050 0.000 2.368 348 S HA -0.171 4.299 4.470 0.000 0.000 0.225 348 S C 2.008 176.677 174.600 0.114 0.000 1.030 348 S CA 1.856 60.105 58.200 0.081 0.000 0.999 348 S CB -0.106 63.137 63.200 0.072 0.000 0.844 348 S HN 0.429 nan 8.310 nan 0.000 0.459 349 T N 2.742 117.352 114.554 0.094 0.000 2.684 349 T HA -0.039 4.311 4.350 0.000 0.000 0.267 349 T C 1.736 176.496 174.700 0.100 0.000 1.036 349 T CA 1.247 63.446 62.100 0.165 0.000 1.148 349 T CB -0.422 68.503 68.868 0.095 0.000 0.863 349 T HN 0.260 nan 8.240 nan 0.000 0.436 350 L N 0.687 121.883 121.223 -0.045 0.000 1.994 350 L HA -0.079 4.261 4.340 0.000 0.000 0.208 350 L C 2.953 179.758 176.870 -0.109 0.000 1.071 350 L CA 1.177 55.921 54.840 -0.159 0.000 0.745 350 L CB -0.533 41.164 42.059 -0.602 0.000 0.892 350 L HN 0.101 nan 8.230 nan 0.000 0.431 351 E N -0.444 119.672 120.200 -0.140 0.000 2.097 351 E HA -0.281 4.069 4.350 0.000 0.000 0.196 351 E C 1.998 178.672 176.600 0.124 0.000 1.000 351 E CA 1.626 58.051 56.400 0.042 0.000 0.804 351 E CB -0.355 29.406 29.700 0.102 0.000 0.740 351 E HN 0.496 nan 8.360 nan 0.000 0.454 352 Y N 0.825 121.118 120.300 -0.012 0.000 2.133 352 Y HA -0.158 4.392 4.550 0.000 0.000 0.287 352 Y C 2.279 178.109 175.900 -0.117 0.000 1.134 352 Y CA 1.788 59.835 58.100 -0.087 0.000 1.133 352 Y CB -0.437 37.926 38.460 -0.161 0.000 0.987 352 Y HN 0.014 nan 8.280 nan 0.000 0.502 353 A N -0.614 122.320 122.820 0.190 0.000 1.933 353 A HA -0.254 4.066 4.320 0.000 0.000 0.218 353 A C 2.255 179.979 177.584 0.233 0.000 1.175 353 A CA 1.835 53.968 52.037 0.161 0.000 0.628 353 A CB -1.287 17.813 19.000 0.166 0.000 0.814 353 A HN 0.738 nan 8.150 nan 0.000 0.444 354 H N -0.298 118.893 119.070 0.203 0.000 2.457 354 H HA 0.020 4.576 4.556 0.000 0.000 0.294 354 H C 2.115 177.407 175.328 -0.059 0.000 1.064 354 H CA 1.439 57.498 56.048 0.018 0.000 1.330 354 H CB 0.071 29.799 29.762 -0.056 0.000 1.395 354 H HN 0.468 nan 8.280 nan 0.000 0.541 355 R N -0.214 120.260 120.500 -0.043 0.000 2.153 355 R HA 0.040 4.380 4.340 0.000 0.000 0.218 355 R C 2.491 178.661 176.300 -0.216 0.000 1.072 355 R CA 0.714 56.732 56.100 -0.137 0.000 0.990 355 R CB 0.074 30.268 30.300 -0.176 0.000 0.889 355 R HN 0.213 nan 8.270 nan 0.000 0.452 356 A N 1.457 124.132 122.820 -0.242 0.000 1.969 356 A HA -0.157 4.163 4.320 0.000 0.000 0.218 356 A C 1.717 179.204 177.584 -0.162 0.000 1.169 356 A CA 1.139 53.037 52.037 -0.233 0.000 0.635 356 A CB -0.176 18.682 19.000 -0.237 0.000 0.810 356 A HN 0.174 nan 8.150 nan 0.000 0.445 357 K N -0.033 120.272 120.400 -0.159 0.000 2.173 357 K HA -0.203 4.117 4.320 0.000 0.000 0.207 357 K C 0.923 177.443 176.600 -0.134 0.000 1.046 357 K CA 1.770 57.969 56.287 -0.146 0.000 0.929 357 K CB -0.310 32.048 32.500 -0.237 0.000 0.720 357 K HN 0.534 nan 8.250 nan 0.000 0.453 358 N N 0.336 118.948 118.700 -0.147 0.000 2.461 358 N HA 0.078 4.818 4.740 0.000 0.000 0.188 358 N C -0.225 175.232 175.510 -0.088 0.000 1.134 358 N CA 0.278 53.261 53.050 -0.112 0.000 0.878 358 N CB 0.093 38.514 38.487 -0.110 0.000 0.972 358 N HN 0.104 nan 8.380 nan 0.000 0.456 359 I N 1.175 121.690 120.570 -0.090 0.000 2.441 359 I HA 0.092 4.262 4.170 0.000 0.000 0.287 359 I C -0.146 175.945 176.117 -0.044 0.000 1.049 359 I CA -0.245 61.014 61.300 -0.069 0.000 1.381 359 I CB 0.787 38.740 38.000 -0.078 0.000 1.409 359 I HN -0.113 nan 8.210 nan 0.000 0.523 360 L N 6.765 127.971 121.223 -0.029 0.000 2.282 360 L HA 0.436 4.776 4.340 0.000 0.000 0.288 360 L C -0.449 176.420 176.870 -0.002 0.000 1.033 360 L CA -0.440 54.389 54.840 -0.018 0.000 0.807 360 L CB 1.116 43.164 42.059 -0.018 0.000 1.209 360 L HN 0.559 nan 8.230 nan 0.000 0.423 361 N N 1.786 120.485 118.700 -0.002 0.000 2.284 361 N HA 0.383 5.123 4.740 0.000 0.000 0.300 361 N C -1.157 174.353 175.510 -0.000 0.000 1.047 361 N CA -0.727 52.327 53.050 0.007 0.000 0.821 361 N CB 1.890 40.385 38.487 0.012 0.000 1.337 361 N HN 0.347 nan 8.380 nan 0.000 0.482 362 K N 2.163 122.567 120.400 0.006 0.000 2.459 362 K HA 0.348 4.668 4.320 0.000 0.000 0.218 362 K C -2.394 174.214 176.600 0.014 0.000 1.067 362 K CA -1.315 54.975 56.287 0.004 0.000 1.045 362 K CB 1.067 33.572 32.500 0.009 0.000 1.623 362 K HN 0.384 nan 8.250 nan 0.000 0.509 363 P HA 0.286 nan 4.420 nan 0.000 0.281 363 P C -0.539 176.802 177.300 0.069 0.000 1.249 363 P CA -0.251 62.868 63.100 0.031 0.000 0.810 363 P CB 1.472 33.156 31.700 -0.027 0.000 1.008 364 E N 0.000 120.343 120.200 0.239 0.000 2.725 364 E HA 0.000 4.350 4.350 0.000 0.000 0.291 364 E CA 0.000 56.638 56.400 0.397 0.000 0.976 364 E CB 0.000 29.811 29.700 0.184 0.000 0.812 364 E HN 0.000 nan 8.360 nan 0.000 0.440