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 3kjh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLAVAGKGG VGKTTVAAGL IKIMASDYDK IYAVDGDPDS CLGQTLGLSI DATA SEQUENCE EEAYAITPLI EMKDEIREKT GDGGLLILNP KVDGDLDKYG RYIDDKIFLI DATA SEQUENCE RMGEIKKGGS QCYCRENSFL GSVVSALFLD KKEAVVMDMG AGIEHLTRGT DATA SEQUENCE AKAVDMMIAV IEPNLNSIKT GLNIEKLAGD LGIKKVRYVI NKVRNIKEEK DATA SEQUENCE LIKKHLPEDK ILGIIPYNEL FIELSLKGEE IWQSTNPAFV NLHDIYQKLR DATA SEQUENCE LEVG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.233 176.300 -0.112 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 K N 2.236 122.630 120.400 -0.011 0.000 2.425 2 K HA 0.730 3.239 4.320 -3.018 0.000 0.259 2 K C -1.786 174.901 176.600 0.147 0.000 0.978 2 K CA -0.474 55.845 56.287 0.053 0.000 0.883 2 K CB 1.992 34.615 32.500 0.205 0.000 1.110 2 K HN 0.755 nan 8.250 nan 0.000 0.436 3 L N 1.551 122.847 121.223 0.122 0.000 2.346 3 L HA 0.739 3.268 4.340 -3.018 0.000 0.274 3 L C -1.193 175.784 176.870 0.178 0.000 1.007 3 L CA -0.429 54.483 54.840 0.119 0.000 0.818 3 L CB 2.022 44.111 42.059 0.051 0.000 1.284 3 L HN 0.713 nan 8.230 nan 0.000 0.424 4 A N 4.273 127.164 122.820 0.118 0.000 2.343 4 A HA 0.800 3.309 4.320 -3.018 0.000 0.316 4 A C -1.556 176.053 177.584 0.042 0.000 1.104 4 A CA -0.531 51.564 52.037 0.096 0.000 0.768 4 A CB 1.573 20.593 19.000 0.032 0.000 1.213 4 A HN 0.506 nan 8.150 nan 0.000 0.456 5 V N 1.644 121.586 119.914 0.046 0.000 2.444 5 V HA 0.762 3.071 4.120 -3.018 0.000 0.294 5 V C 0.263 176.373 176.094 0.027 0.000 1.022 5 V CA -0.071 62.247 62.300 0.028 0.000 0.850 5 V CB 1.152 32.999 31.823 0.039 0.000 0.992 5 V HN 1.335 nan 8.190 nan 0.000 0.426 6 A N 3.407 126.232 122.820 0.009 0.000 2.454 6 A HA 1.084 3.593 4.320 -3.018 0.000 0.302 6 A C -0.036 177.559 177.584 0.018 0.000 1.079 6 A CA -0.109 51.935 52.037 0.012 0.000 0.731 6 A CB 2.224 21.220 19.000 -0.007 0.000 1.299 6 A HN 1.677 nan 8.150 nan 0.000 0.413 7 G N 0.534 109.351 108.800 0.028 0.000 2.321 7 G HA2 0.438 2.587 3.960 -3.018 0.000 0.298 7 G HA3 0.438 2.587 3.960 -3.018 0.000 0.298 7 G C -1.142 173.782 174.900 0.039 0.000 1.385 7 G CA -0.791 44.333 45.100 0.039 0.000 0.856 7 G HN 0.635 nan 8.290 nan 0.000 0.584 8 K N -0.871 119.553 120.400 0.041 0.000 2.836 8 K HA 0.715 3.224 4.320 -3.018 0.000 0.300 8 K C 1.665 178.292 176.600 0.047 0.000 1.004 8 K CA 0.289 56.598 56.287 0.036 0.000 1.140 8 K CB 0.292 32.809 32.500 0.029 0.000 1.458 8 K HN 1.905 nan 8.250 nan 0.000 0.550 9 G N -0.418 108.407 108.800 0.042 0.000 2.855 9 G HA2 -0.378 1.771 3.960 -3.018 0.000 0.231 9 G HA3 -0.378 1.771 3.960 -3.018 0.000 0.231 9 G C 0.840 175.774 174.900 0.056 0.000 1.242 9 G CA 1.195 46.325 45.100 0.050 0.000 0.789 9 G HN 1.165 nan 8.290 nan 0.000 0.517 10 G N -1.232 107.606 108.800 0.063 0.000 3.298 10 G HA2 -0.100 2.049 3.960 -3.018 0.000 0.260 10 G HA3 -0.100 2.049 3.960 -3.018 0.000 0.260 10 G C 1.688 176.642 174.900 0.088 0.000 1.681 10 G CA 2.473 47.613 45.100 0.068 0.000 1.094 10 G HN 1.904 nan 8.290 nan 0.000 0.575 11 V N 2.629 122.600 119.914 0.095 0.000 2.324 11 V HA 0.045 2.354 4.120 -3.018 0.000 0.250 11 V C 2.979 179.186 176.094 0.189 0.000 1.060 11 V CA 3.779 66.157 62.300 0.129 0.000 1.042 11 V CB -1.156 30.731 31.823 0.107 0.000 0.650 11 V HN 1.792 nan 8.190 nan 0.000 0.450 12 G N -0.247 108.674 108.800 0.202 0.000 2.514 12 G HA2 -0.406 1.743 3.960 -3.018 0.000 0.217 12 G HA3 -0.406 1.743 3.960 -3.018 0.000 0.217 12 G C 1.620 176.616 174.900 0.159 0.000 1.198 12 G CA 1.288 46.532 45.100 0.240 0.000 0.780 12 G HN 0.613 nan 8.290 nan 0.000 0.565 13 K N -0.156 120.317 120.400 0.121 0.000 2.097 13 K HA -0.086 2.423 4.320 -3.018 0.000 0.206 13 K C 2.360 179.014 176.600 0.091 0.000 1.049 13 K CA 1.808 58.150 56.287 0.093 0.000 0.933 13 K CB -0.454 32.091 32.500 0.076 0.000 0.717 13 K HN 0.287 nan 8.250 nan 0.000 0.442 14 T N 0.566 115.181 114.554 0.102 0.000 2.951 14 T HA -0.062 2.477 4.350 -3.018 0.000 0.268 14 T C 1.670 176.439 174.700 0.115 0.000 1.073 14 T CA 1.587 63.745 62.100 0.097 0.000 1.134 14 T CB -0.232 68.693 68.868 0.095 0.000 0.884 14 T HN 0.364 nan 8.240 nan 0.000 0.479 15 T N 1.797 116.435 114.554 0.140 0.000 2.746 15 T HA -0.070 2.469 4.350 -3.018 0.000 0.267 15 T C 2.156 176.917 174.700 0.103 0.000 1.039 15 T CA 0.824 63.009 62.100 0.142 0.000 1.142 15 T CB -0.442 68.516 68.868 0.150 0.000 0.866 15 T HN 0.148 nan 8.240 nan 0.000 0.444 16 V N 1.498 121.457 119.914 0.076 0.000 2.358 16 V HA -0.151 2.158 4.120 -3.018 0.000 0.246 16 V C 2.830 178.960 176.094 0.061 0.000 1.047 16 V CA 1.673 64.007 62.300 0.057 0.000 1.035 16 V CB -1.124 30.730 31.823 0.051 0.000 0.658 16 V HN 0.520 nan 8.190 nan 0.000 0.452 17 A N 0.051 122.908 122.820 0.063 0.000 1.877 17 A HA -0.160 2.349 4.320 -3.018 0.000 0.216 17 A C 2.437 180.043 177.584 0.037 0.000 1.186 17 A CA 2.223 54.288 52.037 0.047 0.000 0.620 17 A CB -0.914 18.115 19.000 0.048 0.000 0.822 17 A HN 0.579 nan 8.150 nan 0.000 0.443 18 A N -0.565 122.297 122.820 0.070 0.000 1.940 18 A HA 0.098 2.607 4.320 -3.018 0.000 0.219 18 A C 2.406 180.028 177.584 0.062 0.000 1.176 18 A CA 2.010 54.088 52.037 0.069 0.000 0.631 18 A CB -1.397 17.709 19.000 0.177 0.000 0.814 18 A HN 0.760 nan 8.150 nan 0.000 0.446 19 G N -0.144 108.753 108.800 0.162 0.000 2.421 19 G HA2 -0.173 1.976 3.960 -3.018 0.000 0.216 19 G HA3 -0.173 1.976 3.960 -3.018 0.000 0.216 19 G C 1.555 176.441 174.900 -0.022 0.000 1.171 19 G CA 1.060 46.266 45.100 0.176 0.000 0.775 19 G HN 0.440 nan 8.290 nan 0.000 0.543 20 L N 0.039 121.240 121.223 -0.036 0.000 2.056 20 L HA 0.006 2.535 4.340 -3.018 0.000 0.207 20 L C 2.869 179.650 176.870 -0.149 0.000 1.078 20 L CA 0.568 55.358 54.840 -0.083 0.000 0.749 20 L CB -0.378 41.691 42.059 0.017 0.000 0.901 20 L HN 0.198 nan 8.230 nan 0.000 0.433 21 I N -0.350 120.147 120.570 -0.122 0.000 2.127 21 I HA -0.299 2.060 4.170 -3.018 0.000 0.241 21 I C 2.639 178.616 176.117 -0.233 0.000 1.075 21 I CA 1.229 62.437 61.300 -0.153 0.000 1.334 21 I CB -0.349 37.570 38.000 -0.136 0.000 1.040 21 I HN 0.201 nan 8.210 nan 0.000 0.405 22 K N 0.739 120.935 120.400 -0.340 0.000 2.063 22 K HA -0.104 2.405 4.320 -3.018 0.000 0.208 22 K C 2.030 178.453 176.600 -0.296 0.000 1.048 22 K CA 1.546 57.560 56.287 -0.456 0.000 0.928 22 K CB -0.473 31.484 32.500 -0.906 0.000 0.713 22 K HN 0.396 nan 8.250 nan 0.000 0.442 23 I N 0.606 120.986 120.570 -0.318 0.000 2.315 23 I HA -0.231 2.128 4.170 -3.018 0.000 0.248 23 I C 2.424 178.257 176.117 -0.473 0.000 1.117 23 I CA 0.971 62.011 61.300 -0.434 0.000 1.404 23 I CB -0.223 37.321 38.000 -0.761 0.000 1.071 23 I HN 0.123 nan 8.210 nan 0.000 0.419 24 M N 0.297 119.654 119.600 -0.404 0.000 2.279 24 M HA -0.170 2.499 4.480 -3.018 0.000 0.264 24 M C 2.387 178.728 176.300 0.070 0.000 1.062 24 M CA 1.585 56.822 55.300 -0.104 0.000 1.099 24 M CB -0.363 32.243 32.600 0.010 0.000 1.394 24 M HN 0.285 nan 8.290 nan 0.000 0.426 25 A N -0.694 122.101 122.820 -0.041 0.000 2.131 25 A HA -0.135 2.374 4.320 -3.018 0.000 0.220 25 A C 2.191 179.778 177.584 0.006 0.000 1.158 25 A CA 1.893 53.925 52.037 -0.009 0.000 0.665 25 A CB -0.587 18.367 19.000 -0.077 0.000 0.795 25 A HN 0.450 nan 8.150 nan 0.000 0.460 26 S N -0.396 115.298 115.700 -0.010 0.000 2.436 26 S HA -0.047 2.612 4.470 -3.018 0.000 0.228 26 S C 1.075 175.662 174.600 -0.022 0.000 1.014 26 S CA 0.966 59.164 58.200 -0.003 0.000 0.950 26 S CB -0.090 63.117 63.200 0.013 0.000 0.784 26 S HN 0.615 nan 8.310 nan 0.000 0.504 27 D N -0.579 119.804 120.400 -0.029 0.000 2.389 27 D HA 0.192 3.021 4.640 -3.018 0.000 0.206 27 D C -0.589 175.368 176.300 -0.572 0.000 1.055 27 D CA 0.444 54.289 54.000 -0.259 0.000 0.856 27 D CB 0.415 41.053 40.800 -0.269 0.000 0.957 27 D HN 0.341 nan 8.370 nan 0.000 0.509 28 Y N 0.202 120.508 120.300 0.009 0.000 2.512 28 Y HA 0.232 2.967 4.550 -3.025 0.000 0.348 28 Y C 0.847 176.734 175.900 -0.023 0.000 0.990 28 Y CA -1.033 57.064 58.100 -0.005 0.000 1.033 28 Y CB 1.596 40.052 38.460 -0.008 0.000 1.259 28 Y HN -0.350 nan 8.280 nan 0.000 0.461 29 D N 0.776 121.243 120.400 0.111 0.000 2.347 29 D HA -0.000 2.829 4.640 -3.018 0.000 0.213 29 D C 0.059 176.380 176.300 0.036 0.000 0.985 29 D CA 1.095 55.123 54.000 0.047 0.000 0.879 29 D CB 0.480 41.294 40.800 0.024 0.000 0.919 29 D HN 0.391 nan 8.370 nan 0.000 0.526 30 K N 0.264 120.688 120.400 0.040 0.000 2.570 30 K HA 0.398 2.908 4.320 -3.018 0.000 0.256 30 K C -1.942 174.583 176.600 -0.124 0.000 0.939 30 K CA -0.467 55.791 56.287 -0.049 0.000 0.833 30 K CB 1.400 33.840 32.500 -0.100 0.000 1.318 30 K HN -0.207 nan 8.250 nan 0.000 0.433 31 I N 3.713 124.171 120.570 -0.187 0.000 2.533 31 I HA 0.306 2.665 4.170 -3.018 0.000 0.290 31 I C -1.199 174.758 176.117 -0.267 0.000 1.056 31 I CA -0.973 60.205 61.300 -0.204 0.000 1.057 31 I CB 1.588 39.511 38.000 -0.127 0.000 1.240 31 I HN 0.516 nan 8.210 nan 0.000 0.423 32 Y N 4.506 124.744 120.300 -0.104 0.000 2.425 32 Y HA 0.551 3.290 4.550 -3.017 0.000 0.347 32 Y C 0.559 176.404 175.900 -0.092 0.000 0.976 32 Y CA -0.521 57.532 58.100 -0.078 0.000 1.190 32 Y CB 1.384 39.756 38.460 -0.147 0.000 1.136 32 Y HN 0.574 nan 8.280 nan 0.000 0.517 33 A N 4.139 127.002 122.820 0.071 0.000 2.249 33 A HA 0.682 3.191 4.320 -3.018 0.000 0.314 33 A C -1.000 176.598 177.584 0.023 0.000 1.290 33 A CA -0.620 51.421 52.037 0.008 0.000 0.893 33 A CB 0.189 19.167 19.000 -0.037 0.000 1.165 33 A HN 0.510 nan 8.150 nan 0.000 0.530 34 V N 3.362 123.283 119.914 0.012 0.000 2.357 34 V HA 0.225 2.534 4.120 -3.018 0.000 0.284 34 V C -0.350 175.744 176.094 -0.000 0.000 1.018 34 V CA -0.684 61.618 62.300 0.003 0.000 0.841 34 V CB 1.519 33.341 31.823 -0.002 0.000 0.991 34 V HN 0.887 nan 8.190 nan 0.000 0.437 35 D N 4.277 124.664 120.400 -0.022 0.000 2.422 35 D HA 0.283 3.112 4.640 -3.018 0.000 0.227 35 D C 0.900 177.191 176.300 -0.014 0.000 1.190 35 D CA 0.064 54.053 54.000 -0.019 0.000 0.905 35 D CB 1.466 42.235 40.800 -0.053 0.000 1.034 35 D HN 0.687 nan 8.370 nan 0.000 0.507 36 G N 2.746 111.562 108.800 0.025 0.000 3.502 36 G HA2 0.016 2.165 3.960 -3.018 0.000 0.267 36 G HA3 0.016 2.165 3.960 -3.018 0.000 0.267 36 G C 0.124 175.099 174.900 0.124 0.000 1.090 36 G CA -0.337 44.801 45.100 0.064 0.000 0.795 36 G HN 0.374 nan 8.290 nan 0.000 0.535 37 D N 0.706 121.150 120.400 0.074 0.000 2.454 37 D HA 0.279 3.108 4.640 -3.018 0.000 0.247 37 D C -1.332 175.004 176.300 0.060 0.000 1.129 37 D CA -2.123 51.920 54.000 0.071 0.000 0.877 37 D CB 2.445 43.282 40.800 0.061 0.000 1.082 37 D HN -0.014 nan 8.370 nan 0.000 0.537 38 P HA -0.060 nan 4.420 nan 0.000 0.228 38 P C 0.313 177.662 177.300 0.082 0.000 1.151 38 P CA 0.570 63.712 63.100 0.070 0.000 0.770 38 P CB 0.646 32.385 31.700 0.065 0.000 0.786 39 D N -0.102 120.339 120.400 0.067 0.000 2.347 39 D HA 0.012 2.841 4.640 -3.018 0.000 0.213 39 D C 0.969 177.314 176.300 0.076 0.000 0.985 39 D CA 0.712 54.751 54.000 0.065 0.000 0.879 39 D CB 0.308 41.136 40.800 0.048 0.000 0.919 39 D HN 0.331 nan 8.370 nan 0.000 0.526 40 S N -1.005 114.742 115.700 0.079 0.000 2.595 40 S HA 0.382 3.041 4.470 -3.018 0.000 0.281 40 S C -0.642 174.006 174.600 0.081 0.000 1.117 40 S CA -0.998 57.252 58.200 0.084 0.000 0.873 40 S CB 2.215 65.462 63.200 0.077 0.000 1.108 40 S HN 0.087 nan 8.310 nan 0.000 0.477 41 C N 3.870 123.224 119.300 0.090 0.000 2.176 41 C HA 0.451 3.100 4.460 -3.018 0.000 0.329 41 C C 1.736 176.748 174.990 0.038 0.000 1.113 41 C CA -0.797 58.254 59.018 0.055 0.000 1.562 41 C CB -1.931 25.882 27.740 0.120 0.000 2.040 41 C HN 0.989 nan 8.230 nan 0.000 0.460 42 L N 4.553 125.780 121.223 0.008 0.000 2.042 42 L HA -0.001 2.528 4.340 -3.018 0.000 0.210 42 L C 2.337 179.217 176.870 0.016 0.000 1.076 42 L CA 2.371 57.222 54.840 0.019 0.000 0.749 42 L CB -0.553 41.505 42.059 -0.002 0.000 0.893 42 L HN 0.954 nan 8.230 nan 0.000 0.432 43 G N -1.198 107.587 108.800 -0.025 0.000 2.442 43 G HA2 -0.328 1.821 3.960 -3.018 0.000 0.219 43 G HA3 -0.328 1.821 3.960 -3.018 0.000 0.219 43 G C 1.447 176.369 174.900 0.038 0.000 1.141 43 G CA 0.479 45.567 45.100 -0.021 0.000 0.763 43 G HN 0.376 nan 8.290 nan 0.000 0.554 44 Q N 0.857 120.692 119.800 0.058 0.000 2.050 44 Q HA -0.142 2.387 4.340 -3.018 0.000 0.202 44 Q C 2.736 178.820 176.000 0.139 0.000 0.980 44 Q CA 2.227 58.088 55.803 0.096 0.000 0.840 44 Q CB -0.655 28.143 28.738 0.101 0.000 0.898 44 Q HN 0.584 nan 8.270 nan 0.000 0.424 45 T N -1.746 112.899 114.554 0.151 0.000 3.035 45 T HA -0.000 2.539 4.350 -3.018 0.000 0.268 45 T C 1.757 176.668 174.700 0.351 0.000 1.109 45 T CA 0.512 62.746 62.100 0.224 0.000 1.119 45 T CB -0.155 68.832 68.868 0.199 0.000 0.900 45 T HN 0.234 nan 8.240 nan 0.000 0.503 46 L N 0.542 121.898 121.223 0.222 0.000 2.611 46 L HA 0.418 2.947 4.340 -3.018 0.000 0.229 46 L C 1.933 178.925 176.870 0.204 0.000 1.137 46 L CA 0.411 55.337 54.840 0.144 0.000 0.901 46 L CB -0.138 41.911 42.059 -0.017 0.000 1.098 46 L HN 0.617 nan 8.230 nan 0.000 0.456 47 G N -0.475 108.513 108.800 0.313 0.000 2.184 47 G HA2 -0.206 1.943 3.960 -3.018 0.000 0.206 47 G HA3 -0.206 1.943 3.960 -3.018 0.000 0.206 47 G C 0.161 175.153 174.900 0.152 0.000 0.995 47 G CA -0.449 44.827 45.100 0.294 0.000 0.651 47 G HN 0.150 nan 8.290 nan 0.000 0.511 48 L N 1.736 123.021 121.223 0.103 0.000 2.431 48 L HA 0.655 3.184 4.340 -3.018 0.000 0.260 48 L C 1.422 178.336 176.870 0.074 0.000 1.098 48 L CA -0.302 54.578 54.840 0.067 0.000 0.800 48 L CB 1.300 43.379 42.059 0.033 0.000 1.210 48 L HN 0.376 nan 8.230 nan 0.000 0.465 49 S N -0.309 115.430 115.700 0.064 0.000 2.617 49 S HA 0.311 2.970 4.470 -3.018 0.000 0.269 49 S C 1.093 175.745 174.600 0.087 0.000 1.292 49 S CA -0.724 57.517 58.200 0.069 0.000 1.010 49 S CB 0.974 64.208 63.200 0.057 0.000 0.944 49 S HN 0.515 nan 8.310 nan 0.000 0.536 50 I N 0.476 121.110 120.570 0.106 0.000 2.264 50 I HA -0.188 2.171 4.170 -3.018 0.000 0.248 50 I C 2.746 178.999 176.117 0.226 0.000 1.111 50 I CA 1.702 63.109 61.300 0.177 0.000 1.382 50 I CB -0.435 37.661 38.000 0.161 0.000 1.060 50 I HN 0.769 nan 8.210 nan 0.000 0.418 51 E N 1.367 121.649 120.200 0.136 0.000 2.051 51 E HA -0.234 2.305 4.350 -3.018 0.000 0.192 51 E C 1.989 178.660 176.600 0.117 0.000 0.991 51 E CA 1.531 58.005 56.400 0.123 0.000 0.799 51 E CB -0.021 29.720 29.700 0.068 0.000 0.748 51 E HN 0.437 nan 8.360 nan 0.000 0.449 52 E N -0.296 119.950 120.200 0.077 0.000 2.153 52 E HA -0.180 2.359 4.350 -3.018 0.000 0.194 52 E C 1.982 178.595 176.600 0.023 0.000 0.988 52 E CA 0.874 57.301 56.400 0.045 0.000 0.811 52 E CB -0.171 29.548 29.700 0.031 0.000 0.746 52 E HN 0.356 nan 8.360 nan 0.000 0.466 53 A N 0.511 123.344 122.820 0.021 0.000 1.898 53 A HA -0.158 2.351 4.320 -3.018 0.000 0.216 53 A C 1.660 179.149 177.584 -0.159 0.000 1.181 53 A CA 1.088 53.076 52.037 -0.081 0.000 0.620 53 A CB -0.625 18.313 19.000 -0.103 0.000 0.819 53 A HN 0.262 nan 8.150 nan 0.000 0.442 54 Y N -0.426 119.875 120.300 0.001 0.000 2.561 54 Y HA 0.172 2.911 4.550 -3.018 0.000 0.291 54 Y C 2.465 178.366 175.900 0.001 0.000 1.141 54 Y CA 0.436 58.537 58.100 0.002 0.000 1.303 54 Y CB -0.065 38.398 38.460 0.005 0.000 1.015 54 Y HN 0.339 nan 8.280 nan 0.000 0.547 55 A N -0.274 122.605 122.820 0.099 0.000 2.208 55 A HA 0.131 2.640 4.320 -3.018 0.000 0.209 55 A C 0.765 178.363 177.584 0.023 0.000 1.161 55 A CA 0.074 52.149 52.037 0.063 0.000 0.782 55 A CB -0.680 18.349 19.000 0.048 0.000 0.816 55 A HN 0.280 nan 8.150 nan 0.000 0.477 56 I N 1.906 122.466 120.570 -0.016 0.000 2.337 56 I HA 0.070 2.429 4.170 -3.018 0.000 0.291 56 I C -0.051 176.052 176.117 -0.024 0.000 1.046 56 I CA -0.243 61.032 61.300 -0.043 0.000 1.324 56 I CB 1.134 39.073 38.000 -0.101 0.000 1.409 56 I HN -0.031 nan 8.210 nan 0.000 0.494 57 T N 8.758 123.316 114.554 0.007 0.000 2.867 57 T HA 0.105 2.644 4.350 -3.018 0.000 0.297 57 T C -2.036 172.673 174.700 0.015 0.000 0.989 57 T CA -0.616 61.498 62.100 0.023 0.000 1.159 57 T CB 0.005 68.897 68.868 0.041 0.000 0.928 57 T HN 0.436 nan 8.240 nan 0.000 0.538 58 P HA 0.203 nan 4.420 nan 0.000 0.277 58 P C 0.853 178.167 177.300 0.024 0.000 1.240 58 P CA -0.663 62.437 63.100 0.000 0.000 0.798 58 P CB 0.869 32.568 31.700 -0.002 0.000 0.979 59 L N 2.790 124.023 121.223 0.016 0.000 2.021 59 L HA -0.216 2.313 4.340 -3.018 0.000 0.215 59 L C 2.411 179.362 176.870 0.135 0.000 1.074 59 L CA 1.742 56.618 54.840 0.059 0.000 0.760 59 L CB -1.569 40.452 42.059 -0.063 0.000 0.889 59 L HN 0.385 nan 8.230 nan 0.000 0.433 60 I N -0.470 120.143 120.570 0.072 0.000 2.657 60 I HA -0.247 2.112 4.170 -3.018 0.000 0.261 60 I C 1.934 178.071 176.117 0.033 0.000 1.212 60 I CA 1.363 62.701 61.300 0.064 0.000 1.453 60 I CB -0.301 37.712 38.000 0.022 0.000 1.092 60 I HN 0.374 nan 8.210 nan 0.000 0.452 61 E N -0.676 119.539 120.200 0.024 0.000 2.476 61 E HA 0.134 2.673 4.350 -3.018 0.000 0.196 61 E C 0.565 177.154 176.600 -0.019 0.000 1.029 61 E CA -0.074 56.330 56.400 0.007 0.000 0.896 61 E CB 0.071 29.783 29.700 0.019 0.000 1.012 61 E HN 0.447 nan 8.360 nan 0.000 0.475 62 M N 1.886 121.455 119.600 -0.052 0.000 3.654 62 M HA 0.113 2.782 4.480 -3.018 0.000 0.212 62 M C 1.195 177.364 176.300 -0.218 0.000 1.354 62 M CA 0.015 55.245 55.300 -0.117 0.000 1.564 62 M CB -0.110 32.404 32.600 -0.143 0.000 1.056 62 M HN 0.008 nan 8.290 nan 0.000 0.608 63 K N -0.750 119.570 120.400 -0.133 0.000 2.032 63 K HA -0.193 2.316 4.320 -3.018 0.000 0.209 63 K C 0.600 177.109 176.600 -0.151 0.000 1.048 63 K CA 1.956 58.161 56.287 -0.136 0.000 0.927 63 K CB -0.204 32.257 32.500 -0.066 0.000 0.712 63 K HN 0.248 nan 8.250 nan 0.000 0.441 64 D N 0.883 121.219 120.400 -0.108 0.000 2.123 64 D HA -0.181 2.648 4.640 -3.018 0.000 0.196 64 D C 1.973 178.199 176.300 -0.123 0.000 0.992 64 D CA 1.600 55.549 54.000 -0.084 0.000 0.833 64 D CB -0.138 40.638 40.800 -0.040 0.000 0.954 64 D HN 0.416 nan 8.370 nan 0.000 0.455 65 E N 0.166 120.257 120.200 -0.182 0.000 2.106 65 E HA -0.053 2.486 4.350 -3.018 0.000 0.192 65 E C 1.956 178.278 176.600 -0.464 0.000 0.984 65 E CA 0.614 56.874 56.400 -0.234 0.000 0.806 65 E CB -0.196 29.368 29.700 -0.227 0.000 0.750 65 E HN 0.303 nan 8.360 nan 0.000 0.458 66 I N 0.246 120.413 120.570 -0.671 0.000 2.315 66 I HA -0.229 2.130 4.170 -3.018 0.000 0.248 66 I C 2.692 178.636 176.117 -0.287 0.000 1.117 66 I CA 1.087 61.974 61.300 -0.689 0.000 1.404 66 I CB -0.291 37.380 38.000 -0.548 0.000 1.071 66 I HN 0.120 nan 8.210 nan 0.000 0.419 67 R N 0.924 121.307 120.500 -0.195 0.000 2.066 67 R HA -0.181 2.348 4.340 -3.018 0.000 0.232 67 R C 2.189 178.446 176.300 -0.073 0.000 1.131 67 R CA 1.334 57.372 56.100 -0.102 0.000 0.955 67 R CB -0.122 30.132 30.300 -0.076 0.000 0.851 67 R HN 0.182 nan 8.270 nan 0.000 0.432 68 E N 0.352 120.506 120.200 -0.076 0.000 2.338 68 E HA -0.119 2.420 4.350 -3.018 0.000 0.197 68 E C 0.910 177.507 176.600 -0.004 0.000 1.007 68 E CA 0.885 57.267 56.400 -0.030 0.000 0.849 68 E CB 0.332 30.024 29.700 -0.013 0.000 0.774 68 E HN 0.197 nan 8.360 nan 0.000 0.506 69 K N -0.998 119.390 120.400 -0.020 0.000 2.373 69 K HA 0.095 2.604 4.320 -3.018 0.000 0.200 69 K C 1.497 178.128 176.600 0.052 0.000 1.054 69 K CA 0.728 57.045 56.287 0.051 0.000 1.065 69 K CB 1.031 33.618 32.500 0.145 0.000 0.886 69 K HN 0.129 nan 8.250 nan 0.000 0.546 70 T N -3.200 111.362 114.554 0.012 0.000 3.016 70 T HA 0.368 2.908 4.350 -3.018 0.000 0.271 70 T C 0.727 175.432 174.700 0.008 0.000 0.968 70 T CA 0.241 62.355 62.100 0.023 0.000 0.891 70 T CB 1.014 69.896 68.868 0.023 0.000 1.149 70 T HN 0.215 nan 8.240 nan 0.000 0.524 71 G N 0.905 109.703 108.800 -0.004 0.000 2.497 71 G HA2 0.227 2.376 3.960 -3.018 0.000 0.686 71 G HA3 0.227 2.376 3.960 -3.018 0.000 0.686 71 G C -1.970 172.921 174.900 -0.015 0.000 1.288 71 G CA -0.409 44.688 45.100 -0.005 0.000 0.899 71 G HN 0.355 nan 8.290 nan 0.000 0.608 72 D N 0.400 120.792 120.400 -0.012 0.000 2.438 72 D HA 0.614 3.443 4.640 -3.018 0.000 0.257 72 D C 0.636 176.929 176.300 -0.013 0.000 1.148 72 D CA 1.371 55.361 54.000 -0.016 0.000 0.902 72 D CB 0.267 41.058 40.800 -0.015 0.000 1.062 72 D HN 2.099 nan 8.370 nan 0.000 0.518 73 G N 2.227 111.018 108.800 -0.014 0.000 3.144 73 G HA2 0.248 2.397 3.960 -3.018 0.000 0.247 73 G HA3 0.248 2.397 3.960 -3.018 0.000 0.247 73 G C 0.992 175.886 174.900 -0.010 0.000 0.899 73 G CA 0.298 45.391 45.100 -0.013 0.000 0.822 73 G HN 1.392 nan 8.290 nan 0.000 0.362 74 G N 1.710 110.504 108.800 -0.010 0.000 3.444 74 G HA2 -0.219 1.931 3.960 -3.018 0.000 0.222 74 G HA3 -0.219 1.931 3.960 -3.018 0.000 0.222 74 G C 0.963 175.860 174.900 -0.004 0.000 1.358 74 G CA 0.481 45.577 45.100 -0.007 0.000 0.880 74 G HN 2.034 nan 8.290 nan 0.000 0.555 75 L N 1.731 122.953 121.223 -0.003 0.000 2.654 75 L HA 0.482 3.011 4.340 -3.018 0.000 0.271 75 L C 0.249 177.120 176.870 0.002 0.000 1.169 75 L CA -0.358 54.482 54.840 0.000 0.000 0.947 75 L CB 0.254 42.313 42.059 0.000 0.000 1.232 75 L HN 0.529 nan 8.230 nan 0.000 0.486 76 L N 6.733 127.960 121.223 0.005 0.000 2.334 76 L HA 0.623 3.152 4.340 -3.018 0.000 0.276 76 L C -0.741 176.138 176.870 0.015 0.000 1.014 76 L CA -0.106 54.740 54.840 0.010 0.000 0.815 76 L CB 1.635 43.700 42.059 0.009 0.000 1.268 76 L HN 0.480 nan 8.230 nan 0.000 0.428 77 I N 6.150 126.734 120.570 0.022 0.000 2.497 77 I HA 0.173 2.532 4.170 -3.018 0.000 0.284 77 I C -0.054 176.085 176.117 0.037 0.000 1.060 77 I CA -0.510 60.807 61.300 0.029 0.000 1.071 77 I CB 1.954 39.974 38.000 0.034 0.000 1.216 77 I HN 0.548 nan 8.210 nan 0.000 0.442 78 L N 4.656 125.898 121.223 0.032 0.000 2.558 78 L HA 0.192 2.721 4.340 -3.018 0.000 0.225 78 L C 0.333 177.225 176.870 0.036 0.000 1.128 78 L CA 0.814 55.674 54.840 0.034 0.000 0.868 78 L CB -0.970 41.104 42.059 0.025 0.000 1.006 78 L HN 0.584 nan 8.230 nan 0.000 0.454 79 N N 0.461 119.183 118.700 0.037 0.000 2.791 79 N HA 0.263 3.193 4.740 -3.018 0.000 0.265 79 N C -2.492 173.045 175.510 0.046 0.000 1.580 79 N CA -0.910 52.161 53.050 0.036 0.000 0.809 79 N CB 1.231 39.733 38.487 0.025 0.000 1.178 79 N HN -0.004 nan 8.380 nan 0.000 0.499 80 P HA 0.058 nan 4.420 nan 0.000 0.267 80 P C -0.114 177.234 177.300 0.080 0.000 1.209 80 P CA 0.103 63.258 63.100 0.092 0.000 0.763 80 P CB 0.730 32.523 31.700 0.155 0.000 0.816 81 K N 3.257 123.701 120.400 0.073 0.000 2.219 81 K HA 0.146 2.655 4.320 -3.018 0.000 0.280 81 K C 0.634 177.282 176.600 0.081 0.000 1.104 81 K CA -0.097 56.222 56.287 0.055 0.000 0.925 81 K CB 0.494 33.017 32.500 0.038 0.000 1.261 81 K HN 0.269 nan 8.250 nan 0.000 0.445 82 V N -1.012 118.952 119.914 0.083 0.000 3.346 82 V HA 0.028 2.337 4.120 -3.018 0.000 0.309 82 V C 1.061 177.158 176.094 0.006 0.000 1.457 82 V CA -0.082 62.297 62.300 0.131 0.000 1.069 82 V CB 0.003 32.001 31.823 0.291 0.000 0.944 82 V HN 0.485 nan 8.190 nan 0.000 0.449 83 D N 2.108 122.486 120.400 -0.037 0.000 2.263 83 D HA -0.084 2.745 4.640 -3.018 0.000 0.208 83 D C 1.884 178.109 176.300 -0.125 0.000 0.971 83 D CA 1.525 55.465 54.000 -0.102 0.000 0.867 83 D CB 0.008 40.761 40.800 -0.079 0.000 0.929 83 D HN 0.555 nan 8.370 nan 0.000 0.492 84 G N 0.592 109.338 108.800 -0.090 0.000 2.603 84 G HA2 -0.103 2.046 3.960 -3.018 0.000 0.214 84 G HA3 -0.103 2.046 3.960 -3.018 0.000 0.214 84 G C 1.036 175.851 174.900 -0.141 0.000 1.140 84 G CA 0.031 45.075 45.100 -0.093 0.000 0.800 84 G HN 0.134 nan 8.290 nan 0.000 0.533 85 D N 0.462 120.743 120.400 -0.199 0.000 2.368 85 D HA 0.162 2.991 4.640 -3.018 0.000 0.218 85 D C 2.226 178.081 176.300 -0.742 0.000 1.112 85 D CA -0.285 53.517 54.000 -0.331 0.000 0.834 85 D CB 0.646 41.329 40.800 -0.195 0.000 0.953 85 D HN 0.223 nan 8.370 nan 0.000 0.505 86 L N 0.598 121.452 121.223 -0.615 0.000 2.043 86 L HA -0.220 2.309 4.340 -3.018 0.000 0.212 86 L C 1.387 177.930 176.870 -0.546 0.000 1.075 86 L CA 1.462 55.901 54.840 -0.668 0.000 0.752 86 L CB -0.351 41.407 42.059 -0.500 0.000 0.891 86 L HN -0.088 nan 8.230 nan 0.000 0.432 87 D N -0.313 119.818 120.400 -0.447 0.000 2.403 87 D HA -0.117 2.712 4.640 -3.018 0.000 0.227 87 D C 1.764 178.085 176.300 0.035 0.000 0.995 87 D CA 0.798 54.583 54.000 -0.359 0.000 0.928 87 D CB 0.067 40.726 40.800 -0.234 0.000 0.887 87 D HN 0.261 nan 8.370 nan 0.000 0.529 88 K N -0.482 119.867 120.400 -0.086 0.000 2.353 88 K HA 0.045 2.554 4.320 -3.018 0.000 0.195 88 K C 0.207 177.032 176.600 0.374 0.000 1.031 88 K CA 0.119 56.474 56.287 0.113 0.000 1.079 88 K CB 0.534 33.077 32.500 0.072 0.000 0.857 88 K HN 0.194 nan 8.250 nan 0.000 0.535 89 Y N 0.290 120.721 120.300 0.219 0.000 2.532 89 Y HA 0.329 3.068 4.550 -3.019 0.000 0.283 89 Y C 1.007 177.028 175.900 0.203 0.000 1.181 89 Y CA -0.777 57.440 58.100 0.194 0.000 1.256 89 Y CB 0.341 38.880 38.460 0.133 0.000 1.112 89 Y HN 0.003 nan 8.280 nan 0.000 0.521 90 G N -0.426 108.590 108.800 0.360 0.000 2.494 90 G HA2 0.554 2.703 3.960 -3.018 0.000 0.308 90 G HA3 0.554 2.703 3.960 -3.018 0.000 0.308 90 G C -1.415 173.215 174.900 -0.449 0.000 1.263 90 G CA -1.021 44.021 45.100 -0.097 0.000 0.840 90 G HN -0.172 nan 8.290 nan 0.000 0.479 91 R N -0.950 119.004 120.500 -0.910 0.000 2.725 91 R HA 0.418 2.947 4.340 -3.018 0.000 0.277 91 R C -1.637 174.140 176.300 -0.871 0.000 0.987 91 R CA -0.770 54.941 56.100 -0.648 0.000 0.901 91 R CB 1.499 31.644 30.300 -0.259 0.000 1.207 91 R HN 0.534 nan 8.270 nan 0.000 0.463 92 Y N 1.809 121.869 120.300 -0.400 0.000 2.377 92 Y HA 0.136 2.874 4.550 -3.021 0.000 0.330 92 Y C 1.941 177.751 175.900 -0.150 0.000 1.108 92 Y CA 0.291 58.290 58.100 -0.169 0.000 1.308 92 Y CB 0.631 39.115 38.460 0.039 0.000 1.216 92 Y HN 0.543 nan 8.280 nan 0.000 0.518 93 I N 1.753 122.329 120.570 0.010 0.000 2.406 93 I HA -0.149 2.210 4.170 -3.018 0.000 0.249 93 I C 0.191 176.322 176.117 0.023 0.000 1.122 93 I CA 1.131 62.421 61.300 -0.017 0.000 1.431 93 I CB 0.031 37.998 38.000 -0.056 0.000 1.087 93 I HN 0.738 nan 8.210 nan 0.000 0.424 94 D N -1.817 118.621 120.400 0.063 0.000 3.236 94 D HA -0.032 2.797 4.640 -3.018 0.000 0.325 94 D C 0.328 176.646 176.300 0.030 0.000 1.352 94 D CA -0.211 53.805 54.000 0.028 0.000 0.979 94 D CB -0.293 40.501 40.800 -0.009 0.000 1.410 94 D HN -0.070 nan 8.370 nan 0.000 0.588 95 D N -0.220 120.161 120.400 -0.032 0.000 2.264 95 D HA -0.137 2.692 4.640 -3.018 0.000 0.208 95 D C 0.964 177.248 176.300 -0.026 0.000 0.966 95 D CA 1.135 55.080 54.000 -0.090 0.000 0.864 95 D CB 0.235 40.987 40.800 -0.079 0.000 0.933 95 D HN 0.401 nan 8.370 nan 0.000 0.499 96 K N -0.489 119.939 120.400 0.046 0.000 2.403 96 K HA 0.284 2.793 4.320 -3.018 0.000 0.199 96 K C 0.701 177.358 176.600 0.095 0.000 1.199 96 K CA -0.110 56.218 56.287 0.068 0.000 0.924 96 K CB 1.267 33.773 32.500 0.010 0.000 1.137 96 K HN 0.063 nan 8.250 nan 0.000 0.510 97 I N 2.097 122.708 120.570 0.068 0.000 2.325 97 I HA 0.149 2.508 4.170 -3.018 0.000 0.291 97 I C -0.775 175.352 176.117 0.016 0.000 1.019 97 I CA -0.588 60.711 61.300 -0.001 0.000 1.302 97 I CB 0.516 38.473 38.000 -0.072 0.000 1.401 97 I HN -0.084 nan 8.210 nan 0.000 0.485 98 F N 8.037 127.823 119.950 -0.274 0.000 2.402 98 F HA 0.483 3.198 4.527 -3.020 0.000 0.355 98 F C -0.729 174.956 175.800 -0.192 0.000 1.123 98 F CA -0.868 56.888 58.000 -0.407 0.000 1.021 98 F CB 1.190 39.738 39.000 -0.755 0.000 1.160 98 F HN 0.266 nan 8.300 nan 0.000 0.451 99 L N 7.740 128.680 121.223 -0.471 0.000 2.275 99 L HA 0.588 3.117 4.340 -3.018 0.000 0.288 99 L C -1.113 175.613 176.870 -0.241 0.000 1.046 99 L CA -0.161 54.524 54.840 -0.258 0.000 0.805 99 L CB 0.686 42.608 42.059 -0.228 0.000 1.193 99 L HN 0.525 nan 8.230 nan 0.000 0.426 100 I N 5.328 125.873 120.570 -0.042 0.000 2.509 100 I HA 0.487 2.846 4.170 -3.018 0.000 0.293 100 I C -0.374 175.719 176.117 -0.041 0.000 1.020 100 I CA -0.750 60.556 61.300 0.009 0.000 1.088 100 I CB 1.667 39.735 38.000 0.113 0.000 1.267 100 I HN 0.536 nan 8.210 nan 0.000 0.430 101 R N 5.941 126.407 120.500 -0.056 0.000 2.393 101 R HA 0.450 2.979 4.340 -3.018 0.000 0.315 101 R C 0.466 176.726 176.300 -0.067 0.000 0.952 101 R CA -0.843 55.209 56.100 -0.079 0.000 0.842 101 R CB 1.938 32.165 30.300 -0.122 0.000 1.163 101 R HN 0.562 nan 8.270 nan 0.000 0.450 102 M N 1.047 120.598 119.600 -0.083 0.000 2.099 102 M HA 0.059 2.728 4.480 -3.018 0.000 0.262 102 M C 1.053 177.324 176.300 -0.049 0.000 1.067 102 M CA 1.353 56.590 55.300 -0.106 0.000 1.124 102 M CB -0.911 31.577 32.600 -0.186 0.000 1.353 102 M HN 0.950 nan 8.290 nan 0.000 0.410 103 G N 0.868 109.655 108.800 -0.022 0.000 2.707 103 G HA2 -0.170 1.979 3.960 -3.018 0.000 0.686 103 G HA3 -0.170 1.979 3.960 -3.018 0.000 0.686 103 G C -0.793 174.122 174.900 0.024 0.000 1.315 103 G CA -0.487 44.617 45.100 0.006 0.000 0.832 103 G HN 0.452 nan 8.290 nan 0.000 0.573 104 E N -0.610 119.605 120.200 0.025 0.000 2.266 104 E HA 0.531 3.070 4.350 -3.018 0.000 0.277 104 E C 0.763 177.350 176.600 -0.022 0.000 1.018 104 E CA -0.812 55.599 56.400 0.018 0.000 0.840 104 E CB 0.569 30.279 29.700 0.017 0.000 1.082 104 E HN 0.469 nan 8.360 nan 0.000 0.395 105 I N 3.526 124.085 120.570 -0.020 0.000 2.638 105 I HA 0.068 2.427 4.170 -3.018 0.000 0.286 105 I C 0.037 176.066 176.117 -0.147 0.000 1.088 105 I CA -0.410 60.844 61.300 -0.078 0.000 1.397 105 I CB 0.743 38.727 38.000 -0.026 0.000 1.414 105 I HN 0.350 nan 8.210 nan 0.000 0.566 106 K N 5.399 125.610 120.400 -0.315 0.000 2.228 106 K HA 0.070 2.579 4.320 -3.018 0.000 0.284 106 K C 0.896 177.405 176.600 -0.152 0.000 1.088 106 K CA -0.090 55.995 56.287 -0.337 0.000 0.941 106 K CB 0.260 32.264 32.500 -0.826 0.000 1.158 106 K HN 0.354 nan 8.250 nan 0.000 0.438 107 K N 1.728 122.089 120.400 -0.065 0.000 2.137 107 K HA -0.240 2.269 4.320 -3.018 0.000 0.216 107 K C 0.248 176.864 176.600 0.027 0.000 1.052 107 K CA 1.882 58.160 56.287 -0.015 0.000 0.939 107 K CB -0.020 32.476 32.500 -0.007 0.000 0.724 107 K HN 0.853 nan 8.250 nan 0.000 0.465 108 G N -1.651 107.187 108.800 0.063 0.000 2.348 108 G HA2 0.260 2.409 3.960 -3.018 0.000 0.196 108 G HA3 0.260 2.409 3.960 -3.018 0.000 0.196 108 G C -0.350 174.619 174.900 0.114 0.000 2.862 108 G CA -0.423 44.744 45.100 0.111 0.000 0.802 108 G HN 0.294 nan 8.290 nan 0.000 0.500 109 G N 0.399 109.309 108.800 0.184 0.000 4.644 109 G HA2 0.540 2.689 3.960 -3.018 0.000 0.307 109 G HA3 0.540 2.689 3.960 -3.018 0.000 0.307 109 G C 0.989 175.938 174.900 0.082 0.000 1.331 109 G CA 0.829 46.007 45.100 0.130 0.000 1.059 109 G HN 2.030 nan 8.290 nan 0.000 0.590 110 S N -1.637 114.094 115.700 0.051 0.000 3.011 110 S HA -0.268 2.391 4.470 -3.018 0.000 0.278 110 S C 0.842 175.410 174.600 -0.054 0.000 1.300 110 S CA 1.985 60.187 58.200 0.003 0.000 1.248 110 S CB -0.986 62.215 63.200 0.002 0.000 1.517 110 S HN 0.777 nan 8.310 nan 0.000 0.685 111 Q N 0.683 120.420 119.800 -0.106 0.000 2.221 111 Q HA 0.580 3.109 4.340 -3.018 0.000 0.242 111 Q C -0.028 175.668 176.000 -0.507 0.000 0.940 111 Q CA 0.027 55.634 55.803 -0.327 0.000 0.896 111 Q CB 1.501 29.960 28.738 -0.464 0.000 1.226 111 Q HN 0.515 nan 8.270 nan 0.000 0.463 112 C N 4.054 123.061 119.300 -0.488 0.000 2.415 112 C HA 0.422 3.071 4.460 -3.018 0.000 0.369 112 C C -0.604 174.080 174.990 -0.511 0.000 1.279 112 C CA -0.265 58.541 59.018 -0.353 0.000 1.886 112 C CB -1.098 26.533 27.740 -0.183 0.000 2.468 112 C HN 0.903 nan 8.230 nan 0.000 0.553 113 Y N 3.509 123.817 120.300 0.013 0.000 2.719 113 Y HA 0.224 2.964 4.550 -3.018 0.000 0.251 113 Y C 1.861 177.776 175.900 0.025 0.000 1.159 113 Y CA -0.349 57.762 58.100 0.019 0.000 1.166 113 Y CB -0.596 37.878 38.460 0.023 0.000 1.219 113 Y HN 0.793 nan 8.280 nan 0.000 0.551 114 C N -0.215 119.150 119.300 0.109 0.000 2.432 114 C HA -0.179 2.470 4.460 -3.018 0.000 0.277 114 C C 2.738 177.781 174.990 0.089 0.000 1.249 114 C CA 1.247 60.315 59.018 0.084 0.000 1.725 114 C CB -0.592 27.173 27.740 0.042 0.000 2.028 114 C HN 0.561 nan 8.230 nan 0.000 0.477 115 R N 0.765 121.310 120.500 0.075 0.000 2.083 115 R HA -0.145 2.384 4.340 -3.018 0.000 0.237 115 R C 2.056 178.423 176.300 0.112 0.000 1.137 115 R CA 1.634 57.776 56.100 0.070 0.000 0.951 115 R CB -0.375 29.945 30.300 0.033 0.000 0.851 115 R HN 0.547 nan 8.270 nan 0.000 0.434 116 E N 0.606 120.886 120.200 0.134 0.000 2.023 116 E HA -0.165 2.374 4.350 -3.018 0.000 0.196 116 E C 1.626 178.330 176.600 0.173 0.000 1.003 116 E CA 1.556 58.052 56.400 0.160 0.000 0.809 116 E CB -0.465 29.334 29.700 0.165 0.000 0.755 116 E HN 0.425 nan 8.360 nan 0.000 0.449 117 N N -0.111 118.674 118.700 0.142 0.000 2.223 117 N HA -0.156 2.773 4.740 -3.018 0.000 0.185 117 N C 1.764 177.333 175.510 0.100 0.000 1.016 117 N CA 0.999 54.116 53.050 0.112 0.000 0.863 117 N CB -0.146 38.403 38.487 0.102 0.000 0.983 117 N HN 0.013 nan 8.380 nan 0.000 0.429 118 S N 0.432 116.199 115.700 0.112 0.000 2.368 118 S HA -0.127 2.532 4.470 -3.018 0.000 0.224 118 S C 1.660 176.335 174.600 0.124 0.000 1.029 118 S CA 0.710 58.969 58.200 0.099 0.000 0.988 118 S CB -0.337 62.920 63.200 0.095 0.000 0.838 118 S HN 0.357 nan 8.310 nan 0.000 0.462 119 F N 2.303 122.249 119.950 -0.007 0.000 2.102 119 F HA 0.040 2.756 4.527 -3.017 0.000 0.298 119 F C 1.855 177.626 175.800 -0.048 0.000 1.105 119 F CA 1.350 59.328 58.000 -0.036 0.000 1.239 119 F CB -0.578 38.382 39.000 -0.067 0.000 0.991 119 F HN 0.181 nan 8.300 nan 0.000 0.474 120 L N -0.143 120.993 121.223 -0.144 0.000 2.012 120 L HA -0.180 2.349 4.340 -3.018 0.000 0.210 120 L C 2.780 179.528 176.870 -0.203 0.000 1.073 120 L CA 1.622 56.306 54.840 -0.260 0.000 0.748 120 L CB -1.796 40.203 42.059 -0.100 0.000 0.891 120 L HN 0.355 nan 8.230 nan 0.000 0.431 121 G N -0.066 108.689 108.800 -0.075 0.000 2.442 121 G HA2 -0.313 1.836 3.960 -3.018 0.000 0.219 121 G HA3 -0.313 1.836 3.960 -3.018 0.000 0.219 121 G C 1.787 176.651 174.900 -0.060 0.000 1.141 121 G CA 1.142 46.222 45.100 -0.034 0.000 0.763 121 G HN 0.532 nan 8.290 nan 0.000 0.554 122 S N 0.116 115.767 115.700 -0.082 0.000 2.402 122 S HA -0.058 2.601 4.470 -3.018 0.000 0.229 122 S C 2.259 176.791 174.600 -0.113 0.000 1.021 122 S CA 1.330 59.491 58.200 -0.065 0.000 0.974 122 S CB -0.338 62.853 63.200 -0.015 0.000 0.800 122 S HN 0.116 nan 8.310 nan 0.000 0.484 123 V N 1.618 121.390 119.914 -0.235 0.000 2.379 123 V HA -0.082 2.227 4.120 -3.018 0.000 0.245 123 V C 2.664 178.676 176.094 -0.137 0.000 1.044 123 V CA 1.431 63.601 62.300 -0.217 0.000 1.036 123 V CB -0.737 30.870 31.823 -0.359 0.000 0.664 123 V HN 0.447 nan 8.190 nan 0.000 0.453 124 V N -0.342 119.514 119.914 -0.098 0.000 2.343 124 V HA -0.247 2.062 4.120 -3.018 0.000 0.247 124 V C 2.677 178.843 176.094 0.120 0.000 1.051 124 V CA 2.317 64.637 62.300 0.034 0.000 1.036 124 V CB -0.602 31.244 31.823 0.039 0.000 0.654 124 V HN 0.612 nan 8.190 nan 0.000 0.451 125 S N -0.148 115.576 115.700 0.040 0.000 2.356 125 S HA -0.211 2.448 4.470 -3.018 0.000 0.223 125 S C 2.181 176.798 174.600 0.029 0.000 1.032 125 S CA 1.746 59.975 58.200 0.048 0.000 1.005 125 S CB -0.380 62.826 63.200 0.011 0.000 0.867 125 S HN 0.614 nan 8.310 nan 0.000 0.449 126 A N 1.581 124.381 122.820 -0.032 0.000 1.865 126 A HA -0.043 2.466 4.320 -3.018 0.000 0.217 126 A C 2.265 179.766 177.584 -0.138 0.000 1.191 126 A CA 1.754 53.743 52.037 -0.080 0.000 0.623 126 A CB -1.039 17.894 19.000 -0.111 0.000 0.826 126 A HN 0.581 nan 8.150 nan 0.000 0.444 127 L N -2.338 118.762 121.223 -0.205 0.000 2.012 127 L HA -0.205 2.324 4.340 -3.018 0.000 0.210 127 L C 2.535 179.193 176.870 -0.353 0.000 1.073 127 L CA 1.637 56.252 54.840 -0.376 0.000 0.748 127 L CB -0.496 41.282 42.059 -0.468 0.000 0.891 127 L HN 0.418 nan 8.230 nan 0.000 0.431 128 F N -0.987 118.900 119.950 -0.104 0.000 2.270 128 F HA -0.056 2.660 4.527 -3.019 0.000 0.295 128 F C 2.101 177.869 175.800 -0.053 0.000 1.087 128 F CA 0.958 58.918 58.000 -0.067 0.000 1.365 128 F CB -0.020 38.947 39.000 -0.054 0.000 1.056 128 F HN -0.098 nan 8.300 nan 0.000 0.506 129 L N -1.295 119.997 121.223 0.114 0.000 2.425 129 L HA 0.049 2.578 4.340 -3.018 0.000 0.215 129 L C 1.411 178.288 176.870 0.011 0.000 1.065 129 L CA 0.423 55.298 54.840 0.059 0.000 0.842 129 L CB -0.163 41.925 42.059 0.049 0.000 1.033 129 L HN -0.052 nan 8.230 nan 0.000 0.474 130 D N -0.627 119.761 120.400 -0.020 0.000 2.338 130 D HA 0.026 2.855 4.640 -3.018 0.000 0.224 130 D C 0.675 176.946 176.300 -0.049 0.000 0.967 130 D CA 0.522 54.502 54.000 -0.034 0.000 0.896 130 D CB 0.274 41.047 40.800 -0.044 0.000 1.028 130 D HN -0.039 nan 8.370 nan 0.000 0.493 131 K N 1.821 122.169 120.400 -0.087 0.000 2.326 131 K HA 0.098 2.607 4.320 -3.018 0.000 0.275 131 K C 1.211 177.791 176.600 -0.034 0.000 1.018 131 K CA -0.028 56.214 56.287 -0.076 0.000 0.962 131 K CB 1.268 33.677 32.500 -0.152 0.000 0.953 131 K HN -0.091 nan 8.250 nan 0.000 0.475 132 K N 1.590 121.990 120.400 0.001 0.000 2.186 132 K HA -0.000 2.509 4.320 -3.018 0.000 0.202 132 K C 0.156 176.770 176.600 0.024 0.000 1.052 132 K CA 0.698 56.993 56.287 0.014 0.000 0.965 132 K CB 0.069 32.583 32.500 0.024 0.000 0.746 132 K HN 0.535 nan 8.250 nan 0.000 0.457 133 E N 1.075 121.304 120.200 0.049 0.000 2.438 133 E HA 0.120 2.659 4.350 -3.018 0.000 0.261 133 E C -0.190 176.394 176.600 -0.025 0.000 1.103 133 E CA 0.017 56.442 56.400 0.042 0.000 0.959 133 E CB 0.273 30.016 29.700 0.071 0.000 0.958 133 E HN 0.203 nan 8.360 nan 0.000 0.447 134 A N 1.454 124.192 122.820 -0.136 0.000 2.445 134 A HA 0.379 2.888 4.320 -3.018 0.000 0.242 134 A C -0.501 176.974 177.584 -0.181 0.000 1.075 134 A CA -0.350 51.506 52.037 -0.302 0.000 0.777 134 A CB 0.398 18.985 19.000 -0.689 0.000 1.013 134 A HN 0.289 nan 8.150 nan 0.000 0.493 135 V N 2.579 122.362 119.914 -0.219 0.000 2.686 135 V HA 0.463 2.772 4.120 -3.018 0.000 0.306 135 V C -0.749 175.243 176.094 -0.171 0.000 1.065 135 V CA -0.474 61.695 62.300 -0.219 0.000 0.894 135 V CB 1.980 33.498 31.823 -0.509 0.000 1.004 135 V HN 0.686 nan 8.190 nan 0.000 0.424 136 V N 5.419 125.276 119.914 -0.095 0.000 2.443 136 V HA 0.519 2.828 4.120 -3.018 0.000 0.293 136 V C -0.307 175.798 176.094 0.018 0.000 1.021 136 V CA -0.340 61.947 62.300 -0.022 0.000 0.848 136 V CB 1.645 33.453 31.823 -0.026 0.000 0.998 136 V HN 0.913 nan 8.190 nan 0.000 0.424 137 M N 4.075 123.735 119.600 0.100 0.000 2.114 137 M HA 0.534 3.203 4.480 -3.018 0.000 0.332 137 M C -0.890 175.472 176.300 0.103 0.000 1.014 137 M CA -0.516 54.858 55.300 0.123 0.000 0.956 137 M CB 1.264 34.018 32.600 0.257 0.000 1.551 137 M HN 0.728 nan 8.290 nan 0.000 0.427 138 D N 6.646 127.088 120.400 0.070 0.000 2.277 138 D HA 0.486 3.315 4.640 -3.018 0.000 0.249 138 D C -0.795 175.551 176.300 0.075 0.000 1.134 138 D CA -0.012 54.026 54.000 0.063 0.000 0.863 138 D CB 0.740 41.570 40.800 0.050 0.000 1.143 138 D HN 0.690 nan 8.370 nan 0.000 0.458 139 M N 1.466 121.108 119.600 0.070 0.000 2.683 139 M HA 0.676 3.345 4.480 -3.018 0.000 0.274 139 M C -0.042 176.287 176.300 0.048 0.000 1.272 139 M CA -1.171 54.176 55.300 0.078 0.000 0.833 139 M CB 1.269 33.926 32.600 0.094 0.000 1.708 139 M HN 0.281 nan 8.290 nan 0.000 0.463 140 G N -0.071 108.750 108.800 0.036 0.000 2.616 140 G HA2 0.492 2.641 3.960 -3.018 0.000 0.268 140 G HA3 0.492 2.641 3.960 -3.018 0.000 0.268 140 G C 0.741 175.642 174.900 0.001 0.000 1.213 140 G CA -0.228 44.882 45.100 0.017 0.000 0.926 140 G HN 1.022 nan 8.290 nan 0.000 0.523 141 A N -0.366 122.455 122.820 0.002 0.000 2.076 141 A HA 0.050 2.559 4.320 -3.018 0.000 0.220 141 A C 2.362 179.935 177.584 -0.018 0.000 1.160 141 A CA 2.118 54.154 52.037 -0.002 0.000 0.653 141 A CB -0.501 18.502 19.000 0.005 0.000 0.801 141 A HN 1.044 nan 8.150 nan 0.000 0.455 142 G N -0.023 108.758 108.800 -0.032 0.000 2.880 142 G HA2 0.227 2.376 3.960 -3.018 0.000 0.209 142 G HA3 0.227 2.376 3.960 -3.018 0.000 0.209 142 G C 0.883 175.743 174.900 -0.067 0.000 1.157 142 G CA 0.348 45.418 45.100 -0.049 0.000 0.779 142 G HN 1.360 nan 8.290 nan 0.000 0.539 143 I N -0.599 119.933 120.570 -0.063 0.000 5.200 143 I HA -0.302 2.057 4.170 -3.018 0.000 0.126 143 I C 1.476 177.530 176.117 -0.106 0.000 1.374 143 I CA 0.979 62.239 61.300 -0.067 0.000 2.633 143 I CB -1.288 36.678 38.000 -0.058 0.000 2.409 143 I HN 0.320 nan 8.210 nan 0.000 0.319 144 E N 0.814 120.904 120.200 -0.183 0.000 2.472 144 E HA -0.192 2.347 4.350 -3.018 0.000 0.200 144 E C 1.139 177.596 176.600 -0.239 0.000 1.046 144 E CA 1.440 57.707 56.400 -0.221 0.000 0.871 144 E CB -0.581 28.964 29.700 -0.258 0.000 0.806 144 E HN 0.838 nan 8.360 nan 0.000 0.533 145 H N 0.493 119.538 119.070 -0.043 0.000 2.544 145 H HA 0.269 3.014 4.556 -3.019 0.000 0.269 145 H C 0.718 175.997 175.328 -0.080 0.000 0.970 145 H CA 0.084 56.105 56.048 -0.046 0.000 1.219 145 H CB 0.417 30.163 29.762 -0.027 0.000 1.421 145 H HN 0.107 nan 8.280 nan 0.000 0.555 146 L N 1.789 122.998 121.223 -0.022 0.000 2.371 146 L HA 0.183 2.712 4.340 -3.018 0.000 0.272 146 L C 0.919 177.736 176.870 -0.089 0.000 1.124 146 L CA -0.237 54.534 54.840 -0.116 0.000 0.816 146 L CB 1.288 43.244 42.059 -0.171 0.000 1.129 146 L HN 0.139 nan 8.230 nan 0.000 0.448 147 T N -1.480 113.015 114.554 -0.098 0.000 2.888 147 T HA 0.398 2.937 4.350 -3.018 0.000 0.288 147 T C 0.928 175.582 174.700 -0.075 0.000 1.063 147 T CA -0.918 61.142 62.100 -0.067 0.000 1.010 147 T CB 1.630 70.473 68.868 -0.042 0.000 1.214 147 T HN 0.497 nan 8.240 nan 0.000 0.533 148 R N 0.064 120.532 120.500 -0.053 0.000 2.105 148 R HA -0.018 2.511 4.340 -3.018 0.000 0.239 148 R C 2.543 178.814 176.300 -0.049 0.000 1.135 148 R CA 1.638 57.708 56.100 -0.049 0.000 0.967 148 R CB -1.000 29.280 30.300 -0.033 0.000 0.861 148 R HN 0.862 nan 8.270 nan 0.000 0.442 149 G N 0.648 109.423 108.800 -0.041 0.000 2.453 149 G HA2 -0.308 1.841 3.960 -3.018 0.000 0.215 149 G HA3 -0.308 1.841 3.960 -3.018 0.000 0.215 149 G C 1.543 176.417 174.900 -0.043 0.000 1.201 149 G CA 1.485 46.566 45.100 -0.032 0.000 0.784 149 G HN 0.453 nan 8.290 nan 0.000 0.545 150 T N -0.486 114.024 114.554 -0.073 0.000 2.915 150 T HA 0.237 2.776 4.350 -3.018 0.000 0.269 150 T C 2.533 177.118 174.700 -0.191 0.000 1.071 150 T CA 1.494 63.523 62.100 -0.119 0.000 1.132 150 T CB -0.291 68.458 68.868 -0.200 0.000 0.878 150 T HN 0.363 nan 8.240 nan 0.000 0.479 151 A N 2.354 125.073 122.820 -0.169 0.000 1.978 151 A HA -0.093 2.416 4.320 -3.018 0.000 0.220 151 A C 2.343 179.870 177.584 -0.095 0.000 1.170 151 A CA 1.474 53.416 52.037 -0.158 0.000 0.636 151 A CB -0.622 18.309 19.000 -0.115 0.000 0.810 151 A HN 0.600 nan 8.150 nan 0.000 0.448 152 K N -0.503 119.861 120.400 -0.059 0.000 2.362 152 K HA 0.050 2.559 4.320 -3.018 0.000 0.200 152 K C 1.783 178.380 176.600 -0.005 0.000 1.046 152 K CA 0.831 57.102 56.287 -0.027 0.000 0.952 152 K CB -0.150 32.340 32.500 -0.016 0.000 0.753 152 K HN 0.465 nan 8.250 nan 0.000 0.466 153 A N 0.898 123.722 122.820 0.005 0.000 2.220 153 A HA 0.092 2.601 4.320 -3.018 0.000 0.211 153 A C 0.758 178.408 177.584 0.110 0.000 1.176 153 A CA -0.159 51.921 52.037 0.072 0.000 0.834 153 A CB 0.391 19.474 19.000 0.139 0.000 0.868 153 A HN -0.005 nan 8.150 nan 0.000 0.488 154 V N 2.100 122.037 119.914 0.037 0.000 2.485 154 V HA -0.022 2.287 4.120 -3.018 0.000 0.287 154 V C 0.632 176.752 176.094 0.044 0.000 1.022 154 V CA 0.296 62.627 62.300 0.052 0.000 1.067 154 V CB 0.674 32.448 31.823 -0.083 0.000 0.967 154 V HN 0.461 nan 8.190 nan 0.000 0.479 155 D N 3.580 124.020 120.400 0.066 0.000 2.213 155 D HA 0.097 2.926 4.640 -3.018 0.000 0.205 155 D C 0.497 176.806 176.300 0.016 0.000 0.961 155 D CA 1.075 55.096 54.000 0.036 0.000 0.853 155 D CB 0.574 41.396 40.800 0.037 0.000 0.967 155 D HN 0.505 nan 8.370 nan 0.000 0.496 156 M N 0.238 119.849 119.600 0.018 0.000 2.426 156 M HA 0.237 2.906 4.480 -3.018 0.000 0.289 156 M C -2.097 174.196 176.300 -0.012 0.000 1.168 156 M CA -0.628 54.669 55.300 -0.005 0.000 0.933 156 M CB 2.447 35.044 32.600 -0.005 0.000 1.750 156 M HN -0.188 nan 8.290 nan 0.000 0.494 157 M N 5.543 125.115 119.600 -0.046 0.000 2.205 157 M HA 0.605 3.274 4.480 -3.018 0.000 0.344 157 M C -2.135 174.107 176.300 -0.097 0.000 1.085 157 M CA -0.089 55.173 55.300 -0.064 0.000 1.001 157 M CB 0.939 33.487 32.600 -0.087 0.000 1.626 157 M HN 0.586 nan 8.290 nan 0.000 0.442 158 I N 4.992 125.518 120.570 -0.074 0.000 2.355 158 I HA 0.588 2.947 4.170 -3.018 0.000 0.288 158 I C -0.315 175.740 176.117 -0.102 0.000 0.999 158 I CA -0.833 60.413 61.300 -0.090 0.000 1.163 158 I CB 1.523 39.508 38.000 -0.025 0.000 1.316 158 I HN 0.906 nan 8.210 nan 0.000 0.454 159 A N 6.986 129.684 122.820 -0.202 0.000 2.274 159 A HA 0.678 3.187 4.320 -3.018 0.000 0.309 159 A C -0.445 177.146 177.584 0.011 0.000 1.226 159 A CA -0.424 51.532 52.037 -0.135 0.000 0.853 159 A CB 0.824 19.653 19.000 -0.285 0.000 1.146 159 A HN 0.470 nan 8.150 nan 0.000 0.518 160 V N 4.739 124.688 119.914 0.058 0.000 2.398 160 V HA 0.555 2.864 4.120 -3.018 0.000 0.286 160 V C 0.121 176.284 176.094 0.115 0.000 1.026 160 V CA -0.137 62.220 62.300 0.096 0.000 0.868 160 V CB 0.613 32.481 31.823 0.076 0.000 0.982 160 V HN 0.837 nan 8.190 nan 0.000 0.443 161 I N 1.061 121.712 120.570 0.134 0.000 3.174 161 I HA 0.758 3.117 4.170 -3.018 0.000 0.313 161 I C -0.574 175.591 176.117 0.080 0.000 1.155 161 I CA -0.977 60.387 61.300 0.106 0.000 0.977 161 I CB 2.555 40.626 38.000 0.119 0.000 1.248 161 I HN 0.426 nan 8.210 nan 0.000 0.453 162 E N 2.355 122.588 120.200 0.055 0.000 2.227 162 E HA 0.368 2.907 4.350 -3.018 0.000 0.268 162 E C -2.352 174.260 176.600 0.021 0.000 0.990 162 E CA -2.060 54.365 56.400 0.042 0.000 0.856 162 E CB 1.473 31.191 29.700 0.031 0.000 1.159 162 E HN 0.465 nan 8.360 nan 0.000 0.401 163 P HA 0.025 nan 4.420 nan 0.000 0.235 163 P C -1.535 175.762 177.300 -0.005 0.000 1.765 163 P CA 0.136 63.241 63.100 0.008 0.000 1.034 163 P CB -0.611 31.100 31.700 0.018 0.000 1.984 164 N N -0.004 118.684 118.700 -0.020 0.000 2.494 164 N HA 0.143 3.072 4.740 -3.018 0.000 0.270 164 N C 0.768 176.236 175.510 -0.070 0.000 1.285 164 N CA -0.957 52.072 53.050 -0.034 0.000 0.812 164 N CB 0.330 38.800 38.487 -0.028 0.000 1.557 164 N HN -0.346 nan 8.380 nan 0.000 0.487 165 L N 0.551 121.719 121.223 -0.091 0.000 2.010 165 L HA -0.209 2.320 4.340 -3.018 0.000 0.219 165 L C 1.473 178.277 176.870 -0.111 0.000 1.077 165 L CA 1.833 56.586 54.840 -0.145 0.000 0.773 165 L CB -1.508 40.483 42.059 -0.114 0.000 0.892 165 L HN 0.704 nan 8.230 nan 0.000 0.436 166 N N -0.993 117.668 118.700 -0.066 0.000 2.166 166 N HA -0.148 2.781 4.740 -3.018 0.000 0.186 166 N C 2.059 177.549 175.510 -0.033 0.000 1.019 166 N CA 1.483 54.506 53.050 -0.044 0.000 0.856 166 N CB -0.133 38.337 38.487 -0.029 0.000 0.993 166 N HN 0.252 nan 8.380 nan 0.000 0.426 167 S N 0.770 116.454 115.700 -0.028 0.000 2.387 167 S HA 0.104 2.763 4.470 -3.018 0.000 0.226 167 S C 2.030 176.627 174.600 -0.005 0.000 1.026 167 S CA 0.231 58.428 58.200 -0.005 0.000 0.972 167 S CB -0.075 63.128 63.200 0.006 0.000 0.814 167 S HN 0.176 nan 8.310 nan 0.000 0.477 168 I N 1.233 121.774 120.570 -0.048 0.000 2.226 168 I HA -0.208 2.151 4.170 -3.018 0.000 0.245 168 I C 2.405 178.494 176.117 -0.047 0.000 1.100 168 I CA 1.261 62.516 61.300 -0.074 0.000 1.374 168 I CB -0.260 37.642 38.000 -0.165 0.000 1.057 168 I HN 0.281 nan 8.210 nan 0.000 0.413 169 K N 0.134 120.500 120.400 -0.057 0.000 2.057 169 K HA -0.141 2.368 4.320 -3.018 0.000 0.207 169 K C 2.092 178.696 176.600 0.008 0.000 1.049 169 K CA 1.848 58.116 56.287 -0.031 0.000 0.931 169 K CB -0.444 32.032 32.500 -0.040 0.000 0.714 169 K HN 0.255 nan 8.250 nan 0.000 0.440 170 T N 0.599 115.161 114.554 0.014 0.000 2.652 170 T HA -0.156 2.383 4.350 -3.018 0.000 0.267 170 T C 1.996 176.735 174.700 0.065 0.000 1.039 170 T CA 1.715 63.833 62.100 0.031 0.000 1.153 170 T CB -0.691 68.194 68.868 0.029 0.000 0.863 170 T HN 0.533 nan 8.240 nan 0.000 0.428 171 G N 1.184 110.051 108.800 0.111 0.000 2.440 171 G HA2 -0.150 1.999 3.960 -3.018 0.000 0.218 171 G HA3 -0.150 1.999 3.960 -3.018 0.000 0.218 171 G C 1.494 176.544 174.900 0.250 0.000 1.154 171 G CA 0.558 45.800 45.100 0.238 0.000 0.767 171 G HN 0.462 nan 8.290 nan 0.000 0.552 172 L N 0.297 121.621 121.223 0.170 0.000 2.131 172 L HA -0.058 2.472 4.340 -3.018 0.000 0.210 172 L C 2.606 179.527 176.870 0.085 0.000 1.092 172 L CA 1.140 56.063 54.840 0.139 0.000 0.759 172 L CB -0.322 41.778 42.059 0.068 0.000 0.903 172 L HN 0.241 nan 8.230 nan 0.000 0.435 173 N N 0.571 119.306 118.700 0.058 0.000 2.270 173 N HA -0.108 2.821 4.740 -3.018 0.000 0.181 173 N C 1.780 177.303 175.510 0.021 0.000 1.016 173 N CA 0.957 54.025 53.050 0.030 0.000 0.870 173 N CB -0.008 38.489 38.487 0.017 0.000 0.979 173 N HN 0.214 nan 8.380 nan 0.000 0.431 174 I N 0.420 121.006 120.570 0.028 0.000 2.226 174 I HA -0.221 2.138 4.170 -3.018 0.000 0.245 174 I C 2.298 178.404 176.117 -0.018 0.000 1.100 174 I CA 1.204 62.502 61.300 -0.003 0.000 1.374 174 I CB -0.323 37.669 38.000 -0.013 0.000 1.057 174 I HN 0.342 nan 8.210 nan 0.000 0.413 175 E N 1.276 121.479 120.200 0.005 0.000 2.110 175 E HA -0.305 2.234 4.350 -3.018 0.000 0.193 175 E C 2.095 178.698 176.600 0.005 0.000 0.988 175 E CA 1.357 57.756 56.400 -0.002 0.000 0.804 175 E CB 0.106 29.852 29.700 0.076 0.000 0.745 175 E HN 0.157 nan 8.360 nan 0.000 0.458 176 K N 0.770 121.180 120.400 0.016 0.000 2.001 176 K HA -0.108 2.401 4.320 -3.018 0.000 0.208 176 K C 2.016 178.611 176.600 -0.007 0.000 1.048 176 K CA 1.468 57.760 56.287 0.008 0.000 0.932 176 K CB -0.475 32.032 32.500 0.012 0.000 0.715 176 K HN 0.205 nan 8.250 nan 0.000 0.437 177 L N 0.111 121.325 121.223 -0.014 0.000 2.046 177 L HA -0.117 2.412 4.340 -3.018 0.000 0.208 177 L C 2.526 179.375 176.870 -0.035 0.000 1.077 177 L CA 1.328 56.153 54.840 -0.025 0.000 0.747 177 L CB -0.739 41.303 42.059 -0.029 0.000 0.896 177 L HN 0.279 nan 8.230 nan 0.000 0.432 178 A N 0.476 123.272 122.820 -0.040 0.000 1.898 178 A HA -0.091 2.418 4.320 -3.018 0.000 0.216 178 A C 2.432 179.990 177.584 -0.043 0.000 1.181 178 A CA 1.668 53.673 52.037 -0.052 0.000 0.620 178 A CB -1.234 17.727 19.000 -0.064 0.000 0.819 178 A HN 0.426 nan 8.150 nan 0.000 0.442 179 G N -0.255 108.527 108.800 -0.030 0.000 2.418 179 G HA2 -0.230 1.919 3.960 -3.018 0.000 0.217 179 G HA3 -0.230 1.919 3.960 -3.018 0.000 0.217 179 G C 1.128 176.015 174.900 -0.021 0.000 1.158 179 G CA 1.214 46.301 45.100 -0.021 0.000 0.771 179 G HN 0.436 nan 8.290 nan 0.000 0.545 180 D N 0.008 120.396 120.400 -0.021 0.000 2.144 180 D HA -0.072 2.757 4.640 -3.018 0.000 0.199 180 D C 2.250 178.534 176.300 -0.027 0.000 0.984 180 D CA 0.432 54.420 54.000 -0.020 0.000 0.834 180 D CB -0.181 40.608 40.800 -0.018 0.000 0.955 180 D HN 0.197 nan 8.370 nan 0.000 0.465 181 L N -0.596 120.605 121.223 -0.036 0.000 2.395 181 L HA 0.164 2.693 4.340 -3.018 0.000 0.218 181 L C 1.507 178.351 176.870 -0.045 0.000 1.130 181 L CA 1.292 56.105 54.840 -0.045 0.000 0.826 181 L CB -0.163 41.859 42.059 -0.060 0.000 0.941 181 L HN 0.245 nan 8.230 nan 0.000 0.451 182 G N -0.949 107.828 108.800 -0.039 0.000 2.148 182 G HA2 -0.212 1.937 3.960 -3.018 0.000 0.203 182 G HA3 -0.212 1.937 3.960 -3.018 0.000 0.203 182 G C 0.383 175.260 174.900 -0.039 0.000 0.993 182 G CA -0.026 45.053 45.100 -0.034 0.000 0.661 182 G HN 0.236 nan 8.290 nan 0.000 0.518 183 I N 1.657 122.198 120.570 -0.048 0.000 2.533 183 I HA 0.085 2.444 4.170 -3.018 0.000 0.284 183 I C 1.963 178.058 176.117 -0.035 0.000 1.109 183 I CA 0.344 61.613 61.300 -0.051 0.000 1.412 183 I CB 0.957 38.917 38.000 -0.066 0.000 1.396 183 I HN 0.368 nan 8.210 nan 0.000 0.543 184 K N 6.075 126.458 120.400 -0.027 0.000 2.057 184 K HA -0.028 2.481 4.320 -3.018 0.000 0.207 184 K C 0.134 176.724 176.600 -0.017 0.000 1.049 184 K CA 1.093 57.370 56.287 -0.018 0.000 0.931 184 K CB -0.003 32.490 32.500 -0.011 0.000 0.714 184 K HN 0.476 nan 8.250 nan 0.000 0.440 185 K N 1.235 121.621 120.400 -0.023 0.000 2.471 185 K HA 0.401 2.910 4.320 -3.018 0.000 0.252 185 K C -1.630 174.942 176.600 -0.047 0.000 0.938 185 K CA -0.691 55.581 56.287 -0.024 0.000 0.796 185 K CB 2.933 35.424 32.500 -0.016 0.000 1.161 185 K HN -0.167 nan 8.250 nan 0.000 0.425 186 V N 3.739 123.617 119.914 -0.060 0.000 2.540 186 V HA 0.545 2.854 4.120 -3.018 0.000 0.302 186 V C -0.360 175.645 176.094 -0.147 0.000 1.035 186 V CA -0.884 61.337 62.300 -0.131 0.000 0.873 186 V CB 1.639 33.367 31.823 -0.158 0.000 0.992 186 V HN 0.662 nan 8.190 nan 0.000 0.428 187 R N 2.546 122.920 120.500 -0.209 0.000 2.808 187 R HA 0.607 3.136 4.340 -3.018 0.000 0.272 187 R C -1.732 174.418 176.300 -0.250 0.000 0.995 187 R CA -0.777 55.247 56.100 -0.126 0.000 0.917 187 R CB 2.315 32.601 30.300 -0.023 0.000 1.217 187 R HN 0.633 nan 8.270 nan 0.000 0.471 188 Y N -0.713 119.598 120.300 0.019 0.000 2.468 188 Y HA 0.546 3.284 4.550 -3.020 0.000 0.342 188 Y C 0.098 176.013 175.900 0.025 0.000 1.021 188 Y CA -0.928 57.186 58.100 0.023 0.000 1.079 188 Y CB 2.227 40.701 38.460 0.024 0.000 1.226 188 Y HN 0.061 nan 8.280 nan 0.000 0.460 189 V N 4.797 124.823 119.914 0.187 0.000 2.483 189 V HA 0.339 2.648 4.120 -3.018 0.000 0.297 189 V C -0.659 175.512 176.094 0.128 0.000 1.027 189 V CA -0.799 61.574 62.300 0.122 0.000 0.855 189 V CB 1.387 33.258 31.823 0.079 0.000 0.995 189 V HN 0.505 nan 8.190 nan 0.000 0.424 190 I N 4.622 125.253 120.570 0.102 0.000 2.325 190 I HA 0.384 2.743 4.170 -3.018 0.000 0.291 190 I C 0.295 176.456 176.117 0.073 0.000 1.019 190 I CA 0.175 61.525 61.300 0.084 0.000 1.302 190 I CB 0.826 38.862 38.000 0.059 0.000 1.401 190 I HN 0.680 nan 8.210 nan 0.000 0.485 191 N N 5.253 124.001 118.700 0.080 0.000 2.362 191 N HA 0.239 3.168 4.740 -3.018 0.000 0.299 191 N C -0.476 175.100 175.510 0.110 0.000 1.170 191 N CA -0.540 52.562 53.050 0.086 0.000 0.825 191 N CB 1.363 39.905 38.487 0.093 0.000 1.299 191 N HN 0.421 nan 8.380 nan 0.000 0.502 192 K N 0.230 120.724 120.400 0.157 0.000 3.096 192 K HA -0.119 2.390 4.320 -3.018 0.000 0.266 192 K C -0.830 175.862 176.600 0.152 0.000 1.043 192 K CA 0.071 56.496 56.287 0.231 0.000 0.758 192 K CB -1.638 30.977 32.500 0.193 0.000 1.260 192 K HN 0.254 nan 8.250 nan 0.000 0.481 193 V N 1.119 121.115 119.914 0.137 0.000 2.470 193 V HA 0.043 2.352 4.120 -3.018 0.000 0.276 193 V C 1.591 177.761 176.094 0.127 0.000 1.040 193 V CA 0.242 62.600 62.300 0.097 0.000 1.008 193 V CB 1.133 33.000 31.823 0.074 0.000 0.990 193 V HN 0.336 nan 8.190 nan 0.000 0.477 194 R N 2.960 123.511 120.500 0.084 0.000 2.225 194 R HA 0.218 2.747 4.340 -3.018 0.000 0.194 194 R C 0.554 176.896 176.300 0.070 0.000 0.957 194 R CA 0.349 56.507 56.100 0.096 0.000 1.042 194 R CB 0.303 30.621 30.300 0.031 0.000 1.004 194 R HN 0.927 nan 8.270 nan 0.000 0.509 195 N N -0.981 117.747 118.700 0.047 0.000 2.732 195 N HA 0.150 3.079 4.740 -3.018 0.000 0.259 195 N C 0.313 175.842 175.510 0.031 0.000 1.402 195 N CA -0.599 52.473 53.050 0.037 0.000 0.829 195 N CB 1.291 39.794 38.487 0.027 0.000 1.495 195 N HN -0.239 nan 8.380 nan 0.000 0.511 196 I N 0.285 120.871 120.570 0.026 0.000 2.546 196 I HA -0.162 2.197 4.170 -3.018 0.000 0.255 196 I C 2.642 178.770 176.117 0.018 0.000 1.163 196 I CA 0.962 62.275 61.300 0.021 0.000 1.457 196 I CB -0.219 37.792 38.000 0.018 0.000 1.092 196 I HN 0.653 nan 8.210 nan 0.000 0.434 197 K N 1.473 121.883 120.400 0.016 0.000 2.063 197 K HA -0.228 2.281 4.320 -3.018 0.000 0.208 197 K C 1.901 178.511 176.600 0.018 0.000 1.048 197 K CA 1.645 57.941 56.287 0.014 0.000 0.928 197 K CB 0.021 32.529 32.500 0.013 0.000 0.713 197 K HN 0.324 nan 8.250 nan 0.000 0.442 198 E N 0.294 120.505 120.200 0.020 0.000 2.110 198 E HA -0.192 2.348 4.350 -3.018 0.000 0.193 198 E C 1.898 178.513 176.600 0.024 0.000 0.988 198 E CA 1.359 57.772 56.400 0.022 0.000 0.804 198 E CB 0.065 29.777 29.700 0.020 0.000 0.745 198 E HN 0.404 nan 8.360 nan 0.000 0.458 199 E N 0.728 120.941 120.200 0.022 0.000 2.110 199 E HA -0.180 2.359 4.350 -3.018 0.000 0.193 199 E C 1.899 178.506 176.600 0.013 0.000 0.988 199 E CA 0.934 57.345 56.400 0.019 0.000 0.804 199 E CB 0.043 29.755 29.700 0.020 0.000 0.745 199 E HN 0.156 nan 8.360 nan 0.000 0.458 200 K N 0.424 120.830 120.400 0.010 0.000 2.097 200 K HA -0.128 2.381 4.320 -3.018 0.000 0.205 200 K C 2.144 178.745 176.600 0.001 0.000 1.050 200 K CA 0.610 56.897 56.287 0.000 0.000 0.938 200 K CB -0.091 32.408 32.500 -0.001 0.000 0.718 200 K HN 0.022 nan 8.250 nan 0.000 0.442 201 L N 1.442 122.682 121.223 0.028 0.000 2.046 201 L HA -0.167 2.362 4.340 -3.018 0.000 0.208 201 L C 1.914 178.850 176.870 0.111 0.000 1.077 201 L CA 1.503 56.391 54.840 0.079 0.000 0.747 201 L CB -0.266 41.850 42.059 0.096 0.000 0.896 201 L HN 0.104 nan 8.230 nan 0.000 0.432 202 I N -0.074 120.529 120.570 0.056 0.000 2.127 202 I HA -0.308 2.051 4.170 -3.018 0.000 0.241 202 I C 2.425 178.541 176.117 -0.002 0.000 1.075 202 I CA 1.513 62.829 61.300 0.027 0.000 1.334 202 I CB -1.247 36.753 38.000 0.000 0.000 1.040 202 I HN 0.353 nan 8.210 nan 0.000 0.405 203 K N 0.551 120.942 120.400 -0.015 0.000 2.211 203 K HA -0.225 2.284 4.320 -3.018 0.000 0.204 203 K C 2.083 178.643 176.600 -0.068 0.000 1.047 203 K CA 1.198 57.465 56.287 -0.034 0.000 0.935 203 K CB -0.143 32.341 32.500 -0.026 0.000 0.728 203 K HN 0.299 nan 8.250 nan 0.000 0.452 204 K N 0.341 120.676 120.400 -0.107 0.000 2.103 204 K HA -0.113 2.396 4.320 -3.018 0.000 0.204 204 K C 1.512 177.907 176.600 -0.341 0.000 1.052 204 K CA 1.085 57.227 56.287 -0.243 0.000 0.945 204 K CB 0.175 32.463 32.500 -0.353 0.000 0.722 204 K HN 0.281 nan 8.250 nan 0.000 0.443 205 H N -0.759 118.278 119.070 -0.056 0.000 2.654 205 H HA 0.229 2.973 4.556 -3.019 0.000 0.264 205 H C 0.043 175.311 175.328 -0.099 0.000 0.954 205 H CA 0.211 56.218 56.048 -0.068 0.000 1.199 205 H CB 0.709 30.428 29.762 -0.071 0.000 1.446 205 H HN 0.069 nan 8.280 nan 0.000 0.516 206 L N 1.618 122.824 121.223 -0.028 0.000 2.381 206 L HA 0.384 2.913 4.340 -3.018 0.000 0.268 206 L C -2.482 174.350 176.870 -0.064 0.000 0.997 206 L CA -2.183 52.594 54.840 -0.105 0.000 0.818 206 L CB 2.481 44.384 42.059 -0.259 0.000 1.310 206 L HN -0.198 nan 8.230 nan 0.000 0.416 207 P HA 0.094 nan 4.420 nan 0.000 0.271 207 P C 0.040 177.342 177.300 0.003 0.000 1.220 207 P CA -0.134 62.963 63.100 -0.005 0.000 0.768 207 P CB 0.642 32.354 31.700 0.021 0.000 0.848 208 E N 2.043 122.244 120.200 0.002 0.000 2.204 208 E HA -0.185 2.354 4.350 -3.018 0.000 0.194 208 E C 1.160 177.776 176.600 0.027 0.000 0.989 208 E CA 1.052 57.459 56.400 0.010 0.000 0.824 208 E CB -0.094 29.609 29.700 0.005 0.000 0.756 208 E HN 0.640 nan 8.360 nan 0.000 0.477 209 D N 0.904 121.321 120.400 0.029 0.000 2.312 209 D HA -0.148 2.681 4.640 -3.018 0.000 0.211 209 D C 1.382 177.715 176.300 0.055 0.000 0.964 209 D CA 0.642 54.663 54.000 0.034 0.000 0.877 209 D CB -0.023 40.793 40.800 0.027 0.000 0.924 209 D HN -0.003 nan 8.370 nan 0.000 0.515 210 K N 0.370 120.818 120.400 0.080 0.000 2.426 210 K HA 0.206 2.715 4.320 -3.018 0.000 0.193 210 K C 0.751 177.465 176.600 0.191 0.000 1.028 210 K CA -0.108 56.264 56.287 0.142 0.000 1.047 210 K CB 0.771 33.395 32.500 0.207 0.000 0.821 210 K HN 0.340 nan 8.250 nan 0.000 0.513 211 I N 2.074 122.719 120.570 0.125 0.000 2.301 211 I HA -0.010 2.349 4.170 -3.018 0.000 0.292 211 I C 1.234 177.404 176.117 0.089 0.000 1.046 211 I CA -0.352 61.022 61.300 0.125 0.000 1.282 211 I CB 0.955 38.997 38.000 0.070 0.000 1.409 211 I HN -0.181 nan 8.210 nan 0.000 0.484 212 L N 5.708 126.987 121.223 0.094 0.000 2.056 212 L HA 0.176 2.705 4.340 -3.018 0.000 0.207 212 L C 1.016 177.918 176.870 0.053 0.000 1.078 212 L CA 1.292 56.168 54.840 0.060 0.000 0.749 212 L CB -0.359 41.732 42.059 0.054 0.000 0.901 212 L HN 0.783 nan 8.230 nan 0.000 0.433 213 G N -2.193 106.644 108.800 0.062 0.000 2.466 213 G HA2 0.432 2.581 3.960 -3.018 0.000 0.291 213 G HA3 0.432 2.581 3.960 -3.018 0.000 0.291 213 G C -1.752 173.180 174.900 0.053 0.000 1.460 213 G CA -0.655 44.475 45.100 0.050 0.000 0.791 213 G HN -0.108 nan 8.290 nan 0.000 0.505 214 I N 0.547 121.143 120.570 0.043 0.000 2.465 214 I HA 0.469 2.828 4.170 -3.018 0.000 0.291 214 I C -0.527 175.612 176.117 0.037 0.000 1.014 214 I CA -0.755 60.571 61.300 0.043 0.000 1.093 214 I CB 2.113 40.136 38.000 0.039 0.000 1.267 214 I HN 0.225 nan 8.210 nan 0.000 0.431 215 I N 7.708 128.301 120.570 0.038 0.000 2.355 215 I HA 0.349 2.708 4.170 -3.018 0.000 0.288 215 I C -2.395 173.746 176.117 0.039 0.000 0.999 215 I CA -2.013 59.300 61.300 0.021 0.000 1.163 215 I CB 1.597 39.594 38.000 -0.004 0.000 1.316 215 I HN 0.183 nan 8.210 nan 0.000 0.454 216 P HA -0.036 nan 4.420 nan 0.000 0.271 216 P C -0.830 176.527 177.300 0.094 0.000 1.218 216 P CA -0.095 63.047 63.100 0.069 0.000 0.780 216 P CB 0.326 32.053 31.700 0.045 0.000 0.901 217 Y N 2.965 123.289 120.300 0.040 0.000 2.511 217 Y HA 0.140 2.880 4.550 -3.017 0.000 0.332 217 Y C 0.128 176.077 175.900 0.082 0.000 1.177 217 Y CA 0.022 58.170 58.100 0.079 0.000 1.422 217 Y CB -0.012 38.499 38.460 0.086 0.000 1.271 217 Y HN 0.303 nan 8.280 nan 0.000 0.550 218 N N 4.051 122.399 118.700 -0.586 0.000 2.392 218 N HA 0.149 3.078 4.740 -3.018 0.000 0.283 218 N C 0.317 175.419 175.510 -0.680 0.000 1.003 218 N CA -0.422 52.356 53.050 -0.453 0.000 0.892 218 N CB 1.445 39.828 38.487 -0.174 0.000 1.193 218 N HN 0.726 nan 8.380 nan 0.000 0.487 219 E N 2.442 122.381 120.200 -0.435 0.000 2.152 219 E HA -0.041 2.498 4.350 -3.018 0.000 0.192 219 E C 1.083 177.612 176.600 -0.119 0.000 0.983 219 E CA 0.819 57.067 56.400 -0.254 0.000 0.818 219 E CB -0.071 29.580 29.700 -0.082 0.000 0.758 219 E HN 0.614 nan 8.360 nan 0.000 0.467 220 L N 0.150 121.325 121.223 -0.081 0.000 2.627 220 L HA 0.168 2.697 4.340 -3.018 0.000 0.233 220 L C 1.023 177.920 176.870 0.045 0.000 1.144 220 L CA 0.679 55.506 54.840 -0.023 0.000 0.892 220 L CB -0.266 41.779 42.059 -0.023 0.000 1.039 220 L HN 0.156 nan 8.230 nan 0.000 0.442 221 F N -1.413 118.439 119.950 -0.164 0.000 2.678 221 F HA 0.180 2.903 4.527 -3.008 0.000 0.291 221 F C 1.779 177.550 175.800 -0.048 0.000 1.123 221 F CA 0.267 58.198 58.000 -0.115 0.000 1.395 221 F CB 0.128 39.039 39.000 -0.148 0.000 1.121 221 F HN 0.102 nan 8.300 nan 0.000 0.592 222 I N 0.453 120.927 120.570 -0.158 0.000 2.852 222 I HA 0.025 2.384 4.170 -3.018 0.000 0.264 222 I C 1.231 177.282 176.117 -0.110 0.000 1.179 222 I CA 1.461 62.668 61.300 -0.154 0.000 1.480 222 I CB -0.333 37.704 38.000 0.063 0.000 1.111 222 I HN 0.097 nan 8.210 nan 0.000 0.441 223 E N -0.098 120.062 120.200 -0.066 0.000 2.558 223 E HA 0.273 2.812 4.350 -3.018 0.000 0.205 223 E C -0.712 175.865 176.600 -0.038 0.000 1.006 223 E CA -0.032 56.342 56.400 -0.043 0.000 0.961 223 E CB 0.746 30.433 29.700 -0.021 0.000 1.044 223 E HN 0.133 nan 8.360 nan 0.000 0.465 224 L N 0.276 121.472 121.223 -0.045 0.000 2.513 224 L HA 0.182 2.711 4.340 -3.018 0.000 0.256 224 L C -0.642 176.236 176.870 0.014 0.000 1.163 224 L CA 0.109 54.939 54.840 -0.016 0.000 0.895 224 L CB 1.386 43.443 42.059 -0.003 0.000 1.076 224 L HN -0.140 nan 8.230 nan 0.000 0.491 225 S N 2.800 118.489 115.700 -0.020 0.000 3.031 225 S HA 0.510 3.169 4.470 -3.018 0.000 0.253 225 S C -0.141 174.476 174.600 0.028 0.000 0.996 225 S CA -0.043 58.173 58.200 0.027 0.000 1.098 225 S CB 0.035 63.149 63.200 -0.143 0.000 1.042 225 S HN 0.421 nan 8.310 nan 0.000 0.593 226 L N 0.850 122.081 121.223 0.013 0.000 3.449 226 L HA 0.518 3.048 4.340 -3.018 0.000 0.347 226 L C 0.466 177.344 176.870 0.014 0.000 1.333 226 L CA 0.131 54.983 54.840 0.021 0.000 0.905 226 L CB 0.776 42.843 42.059 0.014 0.000 1.348 226 L HN 0.087 nan 8.230 nan 0.000 0.611 227 K N -0.170 120.232 120.400 0.003 0.000 2.642 227 K HA 0.366 2.875 4.320 -3.018 0.000 0.214 227 K C 1.173 177.760 176.600 -0.021 0.000 1.451 227 K CA 0.583 56.867 56.287 -0.005 0.000 0.917 227 K CB 0.410 32.904 32.500 -0.011 0.000 1.779 227 K HN 0.091 nan 8.250 nan 0.000 0.447 228 G N 2.109 110.881 108.800 -0.047 0.000 3.741 228 G HA2 0.188 2.337 3.960 -3.018 0.000 0.263 228 G HA3 0.188 2.337 3.960 -3.018 0.000 0.263 228 G C -0.504 174.291 174.900 -0.176 0.000 1.175 228 G CA 0.122 45.165 45.100 -0.094 0.000 1.642 228 G HN 0.458 nan 8.290 nan 0.000 0.644 229 E N -0.031 120.091 120.200 -0.130 0.000 3.304 229 E HA -0.259 2.280 4.350 -3.018 0.000 0.365 229 E C 0.875 177.311 176.600 -0.272 0.000 1.512 229 E CA 1.851 58.136 56.400 -0.191 0.000 1.642 229 E CB -0.434 28.997 29.700 -0.448 0.000 1.738 229 E HN 0.507 nan 8.360 nan 0.000 0.483 230 E N -1.407 118.394 120.200 -0.665 0.000 2.334 230 E HA 0.370 2.909 4.350 -3.018 0.000 0.200 230 E C 1.450 177.715 176.600 -0.557 0.000 0.855 230 E CA 0.126 56.246 56.400 -0.466 0.000 0.882 230 E CB 0.016 29.617 29.700 -0.165 0.000 1.993 230 E HN 0.455 nan 8.360 nan 0.000 0.412 231 I N -0.715 119.679 120.570 -0.292 0.000 3.083 231 I HA -0.042 2.317 4.170 -3.018 0.000 0.273 231 I C 1.706 177.845 176.117 0.036 0.000 1.297 231 I CA 0.643 61.862 61.300 -0.134 0.000 1.452 231 I CB -0.444 37.501 38.000 -0.091 0.000 1.078 231 I HN 0.405 nan 8.210 nan 0.000 0.484 232 W N 1.412 122.771 121.300 0.099 0.000 3.197 232 W HA 0.292 3.121 4.660 -3.051 0.000 0.274 232 W C 0.335 177.039 176.519 0.308 0.000 1.297 232 W CA -0.585 56.864 57.345 0.172 0.000 1.662 232 W CB -0.993 28.505 29.460 0.063 0.000 1.106 232 W HN 0.219 nan 8.180 nan 0.000 0.663 233 Q N 1.701 121.441 119.800 -0.100 0.000 2.327 233 Q HA 0.044 2.573 4.340 -3.018 0.000 0.254 233 Q C 1.581 177.430 176.000 -0.252 0.000 0.952 233 Q CA 0.394 56.109 55.803 -0.147 0.000 0.884 233 Q CB 1.651 30.121 28.738 -0.447 0.000 1.224 233 Q HN 0.066 nan 8.270 nan 0.000 0.422 234 S N 0.162 115.513 115.700 -0.581 0.000 2.500 234 S HA -0.140 2.519 4.470 -3.018 0.000 0.239 234 S C 1.509 175.685 174.600 -0.708 0.000 0.989 234 S CA 1.428 58.827 58.200 -1.335 0.000 0.951 234 S CB -0.365 62.292 63.200 -0.904 0.000 0.759 234 S HN 0.793 nan 8.310 nan 0.000 0.523 235 T N -1.372 112.958 114.554 -0.374 0.000 3.044 235 T HA 0.168 2.708 4.350 -3.018 0.000 0.250 235 T C 0.590 175.201 174.700 -0.149 0.000 1.081 235 T CA -0.406 61.562 62.100 -0.219 0.000 1.040 235 T CB -0.420 68.352 68.868 -0.161 0.000 0.962 235 T HN 0.334 nan 8.240 nan 0.000 0.506 236 N N 2.539 121.156 118.700 -0.138 0.000 2.513 236 N HA 0.146 3.075 4.740 -3.018 0.000 0.268 236 N C -2.016 173.501 175.510 0.013 0.000 1.180 236 N CA -1.509 51.502 53.050 -0.066 0.000 0.948 236 N CB 1.769 40.211 38.487 -0.076 0.000 1.083 236 N HN -0.057 nan 8.380 nan 0.000 0.455 237 P HA -0.036 nan 4.420 nan 0.000 0.221 237 P C 0.282 177.613 177.300 0.051 0.000 1.145 237 P CA 0.972 64.083 63.100 0.019 0.000 0.795 237 P CB 0.259 31.951 31.700 -0.014 0.000 0.775 238 A N -2.325 120.520 122.820 0.041 0.000 2.275 238 A HA 0.031 2.540 4.320 -3.018 0.000 0.212 238 A C 1.646 179.307 177.584 0.129 0.000 1.201 238 A CA -0.186 51.878 52.037 0.045 0.000 0.843 238 A CB -1.439 17.541 19.000 -0.033 0.000 0.873 238 A HN 0.055 nan 8.150 nan 0.000 0.492 239 F N 0.940 120.911 119.950 0.034 0.000 2.032 239 F HA -0.293 2.695 4.527 -2.565 0.000 0.297 239 F C 2.175 178.118 175.800 0.238 0.000 1.125 239 F CA 2.641 60.717 58.000 0.127 0.000 1.202 239 F CB -0.519 38.534 39.000 0.088 0.000 0.958 239 F HN 0.072 nan 8.300 nan 0.000 0.491 240 V N 0.515 120.526 119.914 0.161 0.000 2.295 240 V HA -0.333 1.976 4.120 -3.018 0.000 0.246 240 V C 2.233 178.354 176.094 0.045 0.000 1.049 240 V CA 2.163 64.482 62.300 0.032 0.000 1.024 240 V CB -1.093 30.783 31.823 0.088 0.000 0.648 240 V HN 0.459 nan 8.190 nan 0.000 0.447 241 N N 0.409 119.143 118.700 0.057 0.000 2.094 241 N HA -0.204 2.725 4.740 -3.018 0.000 0.191 241 N C 1.634 177.160 175.510 0.027 0.000 1.023 241 N CA 1.666 54.740 53.050 0.040 0.000 0.857 241 N CB -0.398 38.109 38.487 0.035 0.000 1.013 241 N HN 0.383 nan 8.380 nan 0.000 0.426 242 L N -0.051 121.175 121.223 0.006 0.000 2.131 242 L HA -0.087 2.442 4.340 -3.018 0.000 0.210 242 L C 1.578 178.386 176.870 -0.103 0.000 1.092 242 L CA 1.848 56.656 54.840 -0.052 0.000 0.759 242 L CB -0.810 41.194 42.059 -0.091 0.000 0.903 242 L HN 0.289 nan 8.230 nan 0.000 0.435 243 H N -1.572 117.431 119.070 -0.112 0.000 2.462 243 H HA -0.095 4.225 4.556 -0.393 0.000 0.292 243 H C 1.794 177.143 175.328 0.035 0.000 1.049 243 H CA 1.367 57.381 56.048 -0.058 0.000 1.334 243 H CB -0.014 29.631 29.762 -0.196 0.000 1.404 243 H HN 0.452 nan 8.280 nan 0.000 0.544 244 D N 0.195 120.656 120.400 0.102 0.000 2.123 244 D HA -0.098 2.731 4.640 -3.018 0.000 0.200 244 D C 2.005 178.339 176.300 0.056 0.000 0.976 244 D CA 0.771 54.811 54.000 0.068 0.000 0.831 244 D CB -0.088 40.741 40.800 0.047 0.000 0.974 244 D HN 0.318 nan 8.370 nan 0.000 0.469 245 I N -0.241 120.363 120.570 0.056 0.000 2.226 245 I HA -0.263 2.096 4.170 -3.018 0.000 0.245 245 I C 2.028 178.189 176.117 0.074 0.000 1.100 245 I CA 0.894 62.226 61.300 0.053 0.000 1.374 245 I CB -0.327 37.701 38.000 0.047 0.000 1.057 245 I HN 0.131 nan 8.210 nan 0.000 0.413 246 Y N 1.494 121.769 120.300 -0.042 0.000 2.181 246 Y HA -0.314 2.409 4.550 -3.045 0.000 0.288 246 Y C 2.682 178.581 175.900 -0.002 0.000 1.146 246 Y CA 1.975 60.052 58.100 -0.037 0.000 1.164 246 Y CB -0.498 37.907 38.460 -0.091 0.000 0.982 246 Y HN 0.178 nan 8.280 nan 0.000 0.515 247 Q N 0.285 120.048 119.800 -0.062 0.000 2.084 247 Q HA -0.214 2.315 4.340 -3.018 0.000 0.202 247 Q C 2.114 178.038 176.000 -0.127 0.000 0.978 247 Q CA 1.995 57.718 55.803 -0.132 0.000 0.844 247 Q CB -0.094 28.637 28.738 -0.013 0.000 0.898 247 Q HN 0.450 nan 8.270 nan 0.000 0.426 248 K N 0.034 120.395 120.400 -0.064 0.000 2.097 248 K HA -0.166 2.343 4.320 -3.018 0.000 0.206 248 K C 2.122 178.681 176.600 -0.067 0.000 1.049 248 K CA 1.162 57.422 56.287 -0.045 0.000 0.933 248 K CB -0.210 32.284 32.500 -0.009 0.000 0.717 248 K HN 0.196 nan 8.250 nan 0.000 0.442 249 L N 1.448 122.617 121.223 -0.090 0.000 1.976 249 L HA -0.179 2.350 4.340 -3.018 0.000 0.209 249 L C 2.116 178.903 176.870 -0.140 0.000 1.071 249 L CA 1.724 56.509 54.840 -0.091 0.000 0.746 249 L CB -0.359 41.657 42.059 -0.070 0.000 0.890 249 L HN -0.001 nan 8.230 nan 0.000 0.432 250 R N 0.001 120.334 120.500 -0.278 0.000 2.096 250 R HA -0.140 2.389 4.340 -3.018 0.000 0.240 250 R C 2.354 178.579 176.300 -0.125 0.000 1.139 250 R CA 2.025 57.978 56.100 -0.245 0.000 0.952 250 R CB -1.364 28.705 30.300 -0.385 0.000 0.854 250 R HN 0.470 nan 8.270 nan 0.000 0.436 251 L N 0.774 121.931 121.223 -0.110 0.000 2.046 251 L HA -0.157 2.372 4.340 -3.018 0.000 0.208 251 L C 2.493 179.338 176.870 -0.041 0.000 1.077 251 L CA 1.249 56.052 54.840 -0.062 0.000 0.747 251 L CB -0.438 41.592 42.059 -0.049 0.000 0.896 251 L HN 0.182 nan 8.230 nan 0.000 0.432 252 E N -0.073 120.102 120.200 -0.042 0.000 2.051 252 E HA -0.184 2.355 4.350 -3.018 0.000 0.192 252 E C 2.310 178.899 176.600 -0.018 0.000 0.991 252 E CA 1.392 57.778 56.400 -0.024 0.000 0.799 252 E CB -0.128 29.560 29.700 -0.020 0.000 0.748 252 E HN 0.323 nan 8.360 nan 0.000 0.449 253 V N 0.065 119.966 119.914 -0.023 0.000 2.548 253 V HA -0.049 2.260 4.120 -3.018 0.000 0.249 253 V C 1.309 177.401 176.094 -0.002 0.000 1.055 253 V CA 1.076 63.371 62.300 -0.008 0.000 1.065 253 V CB -0.850 30.972 31.823 -0.001 0.000 0.681 253 V HN 0.493 nan 8.190 nan 0.000 0.462 254 G N 0.000 108.794 108.800 -0.011 0.000 5.446 254 G HA2 0.000 2.149 3.960 -3.018 0.000 0.244 254 G HA3 0.000 2.149 3.960 -3.018 0.000 0.244 254 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 254 G HN 0.000 nan 8.290 nan 0.000 0.925