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 1yfj_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLGAIAYTGN KQSLLPELKS HFPKYNRFVD LFCGGLSVSL NVNGPVLAND DATA SEQUENCE IQEPIIEMYK RLINVSWDDV LKVIKQYKLS KTSKEEFLKL REDYNKTRDP DATA SEQUENCE LLLYVLHFHG FSNMIRINDK GNFTTPFGKR TINKNSEKRF NHFKQNCDKI DATA SEQUENCE IFSSLHFKDV KILDGDFVYV DPPYLITVAD YNKFWSEDEE KDLLNLLDSL DATA SEQUENCE NDRGIKFGLS NVLEHHGKEN TLLKEWSKKY NVKHLXXXXX XXXXXXXXXX DATA SEQUENCE XTDEVYIFN 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 0.000 176.195 176.300 -0.175 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 L N 0.548 121.495 121.223 -0.461 0.000 2.544 2 L HA 1.134 5.474 4.340 0.000 0.000 0.256 2 L C 0.690 177.338 176.870 -0.370 0.000 1.097 2 L CA -0.323 54.283 54.840 -0.390 0.000 0.812 2 L CB 0.781 42.618 42.059 -0.370 0.000 1.440 2 L HN 2.454 nan 8.230 nan 0.000 0.496 3 G N -3.316 105.364 108.800 -0.200 0.000 2.600 3 G HA2 0.648 4.608 3.960 0.000 0.000 0.303 3 G HA3 0.648 4.608 3.960 0.000 0.000 0.303 3 G C 0.894 175.757 174.900 -0.060 0.000 1.253 3 G CA 0.470 45.503 45.100 -0.111 0.000 0.974 3 G HN 1.773 nan 8.290 nan 0.000 0.483 4 A N -0.514 122.287 122.820 -0.031 0.000 1.869 4 A HA 0.313 4.633 4.320 0.000 0.000 0.218 4 A C 1.475 179.067 177.584 0.012 0.000 1.203 4 A CA 3.047 55.078 52.037 -0.010 0.000 0.638 4 A CB -1.068 17.912 19.000 -0.034 0.000 0.831 4 A HN 2.250 nan 8.150 nan 0.000 0.450 5 I N -4.174 116.422 120.570 0.043 0.000 2.984 5 I HA 0.745 4.915 4.170 0.000 0.000 0.303 5 I C 0.320 176.568 176.117 0.218 0.000 1.381 5 I CA -1.002 60.389 61.300 0.152 0.000 0.988 5 I CB 0.493 38.520 38.000 0.045 0.000 1.307 5 I HN 1.302 nan 8.210 nan 0.000 0.460 6 A N 1.512 124.478 122.820 0.245 0.000 2.577 6 A HA 0.539 4.859 4.320 0.000 0.000 0.233 6 A C -0.576 177.175 177.584 0.278 0.000 1.076 6 A CA 0.985 53.123 52.037 0.169 0.000 0.767 6 A CB -0.123 18.913 19.000 0.061 0.000 1.017 6 A HN 2.194 nan 8.150 nan 0.000 0.511 7 Y N -1.706 118.624 120.300 0.049 0.000 2.465 7 Y HA 0.450 5.000 4.550 0.000 0.000 0.323 7 Y C 0.587 176.517 175.900 0.051 0.000 1.191 7 Y CA 0.240 58.383 58.100 0.071 0.000 1.082 7 Y CB 0.905 39.409 38.460 0.072 0.000 1.334 7 Y HN 1.074 nan 8.280 nan 0.000 0.449 8 T N 2.189 116.648 114.554 -0.158 0.000 2.771 8 T HA 0.439 4.789 4.350 0.000 0.000 0.277 8 T C 1.121 175.894 174.700 0.121 0.000 0.919 8 T CA 0.984 63.041 62.100 -0.070 0.000 1.163 8 T CB -0.932 67.809 68.868 -0.212 0.000 0.876 8 T HN 1.681 nan 8.240 nan 0.000 0.545 9 G N 3.009 111.854 108.800 0.075 0.000 2.154 9 G HA2 -0.167 3.793 3.960 0.000 0.000 0.186 9 G HA3 -0.167 3.793 3.960 0.000 0.000 0.186 9 G C 0.117 175.066 174.900 0.082 0.000 1.000 9 G CA -0.074 45.051 45.100 0.043 0.000 0.664 9 G HN 1.324 nan 8.290 nan 0.000 0.513 10 N N -0.594 118.182 118.700 0.127 0.000 2.441 10 N HA 0.485 5.225 4.740 0.000 0.000 0.251 10 N C 0.653 176.179 175.510 0.027 0.000 1.242 10 N CA 0.876 53.972 53.050 0.077 0.000 0.898 10 N CB 0.709 39.245 38.487 0.081 0.000 1.100 10 N HN 0.666 nan 8.380 nan 0.000 0.443 11 K N 0.706 121.115 120.400 0.014 0.000 2.493 11 K HA 0.084 4.404 4.320 0.000 0.000 0.207 11 K C 1.219 177.819 176.600 0.000 0.000 1.033 11 K CA 0.041 56.334 56.287 0.010 0.000 1.161 11 K CB -0.968 31.545 32.500 0.022 0.000 0.873 11 K HN 0.758 nan 8.250 nan 0.000 0.491 12 Q N 0.077 119.873 119.800 -0.008 0.000 2.156 12 Q HA -0.281 4.059 4.340 0.000 0.000 0.211 12 Q C 2.642 178.633 176.000 -0.015 0.000 0.995 12 Q CA 2.312 58.102 55.803 -0.022 0.000 0.877 12 Q CB -0.627 28.092 28.738 -0.031 0.000 0.920 12 Q HN 0.724 nan 8.270 nan 0.000 0.416 13 S N 1.222 116.916 115.700 -0.010 0.000 2.343 13 S HA 0.016 4.486 4.470 0.000 0.000 0.212 13 S C 2.114 176.714 174.600 -0.000 0.000 1.033 13 S CA 1.673 59.869 58.200 -0.006 0.000 1.004 13 S CB -1.159 62.036 63.200 -0.007 0.000 0.977 13 S HN 0.311 nan 8.310 nan 0.000 0.427 14 L N 1.852 123.077 121.223 0.005 0.000 2.737 14 L HA 0.663 5.003 4.340 0.000 0.000 0.246 14 L C 2.704 179.581 176.870 0.012 0.000 1.153 14 L CA 1.248 56.094 54.840 0.010 0.000 0.920 14 L CB -2.273 39.796 42.059 0.017 0.000 1.090 14 L HN 0.769 nan 8.230 nan 0.000 0.430 15 L N -1.721 119.507 121.223 0.008 0.000 1.973 15 L HA 0.024 4.364 4.340 0.000 0.000 0.208 15 L C 1.160 178.037 176.870 0.010 0.000 1.073 15 L CA 2.136 56.982 54.840 0.009 0.000 0.746 15 L CB -2.473 39.588 42.059 0.004 0.000 0.891 15 L HN 0.481 nan 8.230 nan 0.000 0.433 16 P HA -0.128 nan 4.420 nan 0.000 0.216 16 P C 1.617 178.923 177.300 0.011 0.000 1.154 16 P CA 2.421 65.527 63.100 0.010 0.000 0.865 16 P CB -0.138 31.568 31.700 0.009 0.000 0.789 17 E N -1.131 119.075 120.200 0.010 0.000 2.435 17 E HA 0.169 4.519 4.350 0.000 0.000 0.195 17 E C 1.986 178.594 176.600 0.012 0.000 1.029 17 E CA 1.095 57.502 56.400 0.011 0.000 0.865 17 E CB -1.542 28.164 29.700 0.010 0.000 0.833 17 E HN 0.264 nan 8.360 nan 0.000 0.510 18 L N -0.654 120.577 121.223 0.013 0.000 2.416 18 L HA 0.566 4.906 4.340 0.000 0.000 0.216 18 L C 2.760 179.638 176.870 0.014 0.000 1.098 18 L CA 1.677 56.526 54.840 0.015 0.000 0.840 18 L CB -1.358 40.711 42.059 0.017 0.000 0.981 18 L HN 0.581 nan 8.230 nan 0.000 0.462 19 K N -0.153 120.255 120.400 0.013 0.000 2.366 19 K HA 0.322 4.642 4.320 0.000 0.000 0.198 19 K C 2.344 178.951 176.600 0.012 0.000 1.044 19 K CA 1.539 57.833 56.287 0.012 0.000 0.973 19 K CB -1.216 31.291 32.500 0.012 0.000 0.767 19 K HN 0.923 nan 8.250 nan 0.000 0.475 20 S N -0.048 115.659 115.700 0.012 0.000 2.453 20 S HA 0.068 4.538 4.470 0.000 0.000 0.231 20 S C 1.832 176.439 174.600 0.012 0.000 1.005 20 S CA 1.415 59.621 58.200 0.011 0.000 0.949 20 S CB -0.453 62.754 63.200 0.011 0.000 0.774 20 S HN 1.075 nan 8.310 nan 0.000 0.510 21 H N -1.594 117.484 119.070 0.013 0.000 2.467 21 H HA 0.617 5.173 4.556 0.000 0.000 0.275 21 H C -0.062 175.276 175.328 0.016 0.000 1.131 21 H CA -0.114 55.943 56.048 0.015 0.000 0.989 21 H CB -1.061 28.710 29.762 0.016 0.000 1.696 21 H HN 0.698 nan 8.280 nan 0.000 0.574 22 F N 1.192 121.151 119.950 0.014 0.000 2.402 22 F HA 0.690 5.217 4.527 0.000 0.000 0.355 22 F C -2.399 173.409 175.800 0.013 0.000 1.123 22 F CA -3.341 54.667 58.000 0.013 0.000 1.021 22 F CB 0.603 39.610 39.000 0.012 0.000 1.160 22 F HN 0.300 nan 8.300 nan 0.000 0.451 23 P HA 0.415 nan 4.420 nan 0.000 0.267 23 P C 0.337 177.643 177.300 0.011 0.000 1.200 23 P CA 0.297 63.406 63.100 0.014 0.000 0.772 23 P CB 0.671 32.381 31.700 0.017 0.000 0.855 24 K N -0.132 120.274 120.400 0.009 0.000 2.132 24 K HA 0.639 4.959 4.320 0.000 0.000 0.240 24 K C 0.175 176.778 176.600 0.006 0.000 1.036 24 K CA 0.764 57.055 56.287 0.007 0.000 0.888 24 K CB -0.229 32.275 32.500 0.006 0.000 1.071 24 K HN 0.674 nan 8.250 nan 0.000 0.502 25 Y N -2.974 117.329 120.300 0.004 0.000 2.930 25 Y HA 0.471 5.021 4.550 0.000 0.000 0.336 25 Y C 0.961 176.861 175.900 0.000 0.000 1.416 25 Y CA 0.367 58.469 58.100 0.002 0.000 1.091 25 Y CB 0.209 38.670 38.460 0.002 0.000 1.631 25 Y HN 1.161 nan 8.280 nan 0.000 0.436 26 N N -0.574 118.126 118.700 -0.001 0.000 2.254 26 N HA 0.603 5.343 4.740 0.000 0.000 0.190 26 N C 0.437 175.944 175.510 -0.005 0.000 1.107 26 N CA 1.703 54.752 53.050 -0.003 0.000 0.869 26 N CB 0.551 39.036 38.487 -0.003 0.000 0.983 26 N HN 2.112 nan 8.380 nan 0.000 0.487 27 R N -2.104 118.392 120.500 -0.005 0.000 2.739 27 R HA 0.665 5.005 4.340 0.000 0.000 0.266 27 R C -1.641 174.654 176.300 -0.008 0.000 1.044 27 R CA -0.157 55.938 56.100 -0.008 0.000 0.885 27 R CB -0.579 29.714 30.300 -0.012 0.000 1.260 27 R HN 1.120 nan 8.270 nan 0.000 0.477 28 F N 0.977 120.921 119.950 -0.010 0.000 2.332 28 F HA 0.822 5.349 4.527 0.000 0.000 0.368 28 F C 0.725 176.515 175.800 -0.016 0.000 1.110 28 F CA -0.995 57.000 58.000 -0.009 0.000 1.087 28 F CB 0.746 39.743 39.000 -0.006 0.000 1.235 28 F HN 1.413 nan 8.300 nan 0.000 0.470 29 V N 2.148 122.051 119.914 -0.017 0.000 2.368 29 V HA 0.522 4.642 4.120 0.000 0.000 0.266 29 V C -0.345 175.734 176.094 -0.025 0.000 1.045 29 V CA -0.706 61.577 62.300 -0.028 0.000 0.899 29 V CB 1.099 32.903 31.823 -0.032 0.000 1.006 29 V HN 0.782 nan 8.190 nan 0.000 0.470 30 D N 4.487 124.866 120.400 -0.036 0.000 2.443 30 D HA 0.493 5.133 4.640 0.000 0.000 0.221 30 D C 1.005 177.261 176.300 -0.074 0.000 1.097 30 D CA 0.300 54.287 54.000 -0.022 0.000 0.865 30 D CB 1.670 42.456 40.800 -0.023 0.000 1.034 30 D HN 0.555 nan 8.370 nan 0.000 0.511 31 L N 3.556 124.736 121.223 -0.071 0.000 2.265 31 L HA 0.042 4.382 4.340 0.000 0.000 0.215 31 L C 0.860 177.248 176.870 -0.804 0.000 1.117 31 L CA 1.310 55.944 54.840 -0.343 0.000 0.782 31 L CB -1.125 40.802 42.059 -0.220 0.000 0.914 31 L HN 0.368 nan 8.230 nan 0.000 0.441 32 F N -2.028 117.881 119.950 -0.069 0.000 2.769 32 F HA 0.571 5.098 4.527 0.000 0.000 0.358 32 F C 1.539 177.256 175.800 -0.139 0.000 1.285 32 F CA -0.954 56.984 58.000 -0.105 0.000 1.199 32 F CB -0.437 38.497 39.000 -0.109 0.000 1.558 32 F HN 0.297 nan 8.300 nan 0.000 0.583 33 C N 1.198 120.457 119.300 -0.069 0.000 2.243 33 C HA 0.079 4.539 4.460 0.000 0.000 0.264 33 C C 2.228 177.109 174.990 -0.182 0.000 1.110 33 C CA 2.041 60.995 59.018 -0.106 0.000 1.798 33 C CB -1.207 26.465 27.740 -0.112 0.000 1.843 33 C HN 1.233 nan 8.230 nan 0.000 0.403 34 G N -2.093 106.540 108.800 -0.278 0.000 2.552 34 G HA2 0.194 4.154 3.960 0.000 0.000 0.265 34 G HA3 0.194 4.154 3.960 0.000 0.000 0.265 34 G C 1.208 175.601 174.900 -0.845 0.000 1.234 34 G CA 1.740 46.441 45.100 -0.665 0.000 0.944 34 G HN 2.281 nan 8.290 nan 0.000 0.568 35 G N -0.612 107.481 108.800 -1.178 0.000 2.527 35 G HA2 0.388 4.348 3.960 0.000 0.000 0.219 35 G HA3 0.388 4.348 3.960 0.000 0.000 0.219 35 G C 2.023 176.769 174.900 -0.257 0.000 1.117 35 G CA 2.851 47.600 45.100 -0.584 0.000 0.759 35 G HN 2.815 nan 8.290 nan 0.000 0.556 36 L N -1.765 119.317 121.223 -0.235 0.000 3.839 36 L HA -0.080 4.260 4.340 0.000 0.000 0.416 36 L C 2.183 179.004 176.870 -0.080 0.000 1.195 36 L CA 2.085 56.850 54.840 -0.125 0.000 0.946 36 L CB -2.485 39.514 42.059 -0.099 0.000 1.891 36 L HN 1.042 nan 8.230 nan 0.000 0.963 37 S N -2.182 113.468 115.700 -0.083 0.000 2.489 37 S HA 0.556 5.026 4.470 0.000 0.000 0.228 37 S C 2.208 176.781 174.600 -0.044 0.000 0.995 37 S CA 2.255 60.418 58.200 -0.061 0.000 0.934 37 S CB 0.052 63.225 63.200 -0.045 0.000 0.771 37 S HN 2.354 nan 8.310 nan 0.000 0.522 38 V N -0.931 118.963 119.914 -0.033 0.000 3.013 38 V HA 0.174 4.294 4.120 0.000 0.000 0.238 38 V C 2.424 178.514 176.094 -0.007 0.000 1.161 38 V CA 1.410 63.703 62.300 -0.013 0.000 1.170 38 V CB -0.725 31.095 31.823 -0.005 0.000 0.917 38 V HN 0.329 nan 8.190 nan 0.000 0.478 39 S N 0.433 116.122 115.700 -0.019 0.000 2.370 39 S HA -0.165 4.305 4.470 0.000 0.000 0.226 39 S C 2.284 176.882 174.600 -0.004 0.000 1.033 39 S CA 2.197 60.387 58.200 -0.017 0.000 1.011 39 S CB -0.432 62.748 63.200 -0.034 0.000 0.852 39 S HN 1.126 nan 8.310 nan 0.000 0.457 40 L N 1.750 122.974 121.223 0.001 0.000 2.191 40 L HA 0.093 4.433 4.340 0.000 0.000 0.212 40 L C 1.088 177.999 176.870 0.068 0.000 1.103 40 L CA 1.832 56.691 54.840 0.031 0.000 0.769 40 L CB -1.337 40.746 42.059 0.041 0.000 0.908 40 L HN 0.560 nan 8.230 nan 0.000 0.438 41 N N -0.254 118.487 118.700 0.068 0.000 2.610 41 N HA 0.528 5.268 4.740 0.000 0.000 0.309 41 N C -0.291 175.247 175.510 0.047 0.000 1.536 41 N CA 0.845 53.950 53.050 0.091 0.000 0.954 41 N CB 1.046 39.616 38.487 0.139 0.000 1.310 41 N HN 0.547 nan 8.380 nan 0.000 0.502 42 V N -0.676 119.255 119.914 0.028 0.000 3.126 42 V HA 0.671 4.791 4.120 0.000 0.000 0.314 42 V C 0.276 176.376 176.094 0.011 0.000 1.138 42 V CA -1.015 61.296 62.300 0.017 0.000 1.034 42 V CB 0.762 32.592 31.823 0.011 0.000 1.075 42 V HN 0.358 nan 8.190 nan 0.000 0.442 43 N N 1.289 119.994 118.700 0.007 0.000 2.431 43 N HA 0.559 5.299 4.740 0.000 0.000 0.265 43 N C 0.347 175.857 175.510 0.000 0.000 1.184 43 N CA 0.277 53.329 53.050 0.003 0.000 0.943 43 N CB 1.040 39.528 38.487 0.003 0.000 1.080 43 N HN 1.673 nan 8.380 nan 0.000 0.477 44 G N 0.640 109.439 108.800 -0.002 0.000 2.525 44 G HA2 0.601 4.561 3.960 0.000 0.000 0.287 44 G HA3 0.601 4.561 3.960 0.000 0.000 0.287 44 G C -2.026 172.871 174.900 -0.005 0.000 1.350 44 G CA -0.732 44.365 45.100 -0.005 0.000 1.039 44 G HN 0.640 nan 8.290 nan 0.000 0.513 45 P HA 0.411 nan 4.420 nan 0.000 0.263 45 P C 0.050 177.344 177.300 -0.011 0.000 1.195 45 P CA 0.063 63.157 63.100 -0.009 0.000 0.762 45 P CB 0.626 32.320 31.700 -0.010 0.000 0.799 46 V N 1.687 121.593 119.914 -0.013 0.000 3.093 46 V HA 0.854 4.974 4.120 0.000 0.000 0.320 46 V C -0.292 175.788 176.094 -0.022 0.000 1.093 46 V CA -0.766 61.525 62.300 -0.016 0.000 1.016 46 V CB 1.690 33.505 31.823 -0.014 0.000 1.096 46 V HN 0.542 nan 8.190 nan 0.000 0.452 47 L N 1.927 123.133 121.223 -0.029 0.000 2.617 47 L HA 0.937 5.277 4.340 0.000 0.000 0.259 47 L C -0.095 176.744 176.870 -0.051 0.000 0.995 47 L CA -0.252 54.565 54.840 -0.038 0.000 0.899 47 L CB 0.325 42.361 42.059 -0.039 0.000 1.181 47 L HN 2.107 nan 8.230 nan 0.000 0.437 48 A N 2.144 124.931 122.820 -0.055 0.000 2.301 48 A HA 0.791 5.111 4.320 0.000 0.000 0.312 48 A C 0.047 177.579 177.584 -0.088 0.000 1.182 48 A CA -0.401 51.594 52.037 -0.070 0.000 0.826 48 A CB 0.593 19.553 19.000 -0.066 0.000 1.134 48 A HN 1.181 nan 8.150 nan 0.000 0.501 49 N N 0.871 119.498 118.700 -0.122 0.000 2.410 49 N HA 0.530 5.270 4.740 0.000 0.000 0.287 49 N C -1.128 174.280 175.510 -0.170 0.000 1.044 49 N CA 0.165 53.129 53.050 -0.143 0.000 0.881 49 N CB 1.520 39.903 38.487 -0.173 0.000 1.405 49 N HN 0.687 nan 8.380 nan 0.000 0.490 50 D N 2.557 122.889 120.400 -0.113 0.000 2.505 50 D HA 0.480 5.120 4.640 0.000 0.000 0.250 50 D C 1.571 177.845 176.300 -0.042 0.000 1.164 50 D CA -0.088 53.866 54.000 -0.077 0.000 0.870 50 D CB 1.020 41.786 40.800 -0.056 0.000 1.160 50 D HN 0.579 nan 8.370 nan 0.000 0.549 51 I N 0.227 120.777 120.570 -0.032 0.000 2.227 51 I HA 0.146 4.316 4.170 0.000 0.000 0.250 51 I C 2.323 178.452 176.117 0.021 0.000 1.087 51 I CA 2.821 64.119 61.300 -0.004 0.000 1.352 51 I CB -1.979 36.037 38.000 0.026 0.000 1.043 51 I HN 1.180 nan 8.210 nan 0.000 0.425 52 Q N 1.165 120.992 119.800 0.046 0.000 2.430 52 Q HA 0.360 4.700 4.340 0.000 0.000 0.263 52 Q C 1.446 177.471 176.000 0.041 0.000 1.319 52 Q CA 1.566 57.407 55.803 0.064 0.000 0.926 52 Q CB -2.055 26.747 28.738 0.105 0.000 1.522 52 Q HN 1.504 nan 8.270 nan 0.000 0.506 53 E N 3.386 123.604 120.200 0.029 0.000 2.065 53 E HA -0.241 4.109 4.350 0.000 0.000 0.201 53 E C 0.351 176.966 176.600 0.024 0.000 1.016 53 E CA 1.797 58.208 56.400 0.018 0.000 0.818 53 E CB -1.889 27.820 29.700 0.016 0.000 0.749 53 E HN 0.775 nan 8.360 nan 0.000 0.453 54 P HA -0.141 nan 4.420 nan 0.000 0.215 54 P C 1.957 179.284 177.300 0.044 0.000 1.157 54 P CA 2.834 65.958 63.100 0.039 0.000 0.868 54 P CB -0.550 31.179 31.700 0.048 0.000 0.788 55 I N 1.139 121.745 120.570 0.060 0.000 2.053 55 I HA -0.285 3.885 4.170 0.000 0.000 0.236 55 I C 3.034 179.168 176.117 0.028 0.000 1.038 55 I CA 3.638 64.978 61.300 0.067 0.000 1.304 55 I CB -2.194 35.869 38.000 0.105 0.000 1.023 55 I HN 0.064 nan 8.210 nan 0.000 0.395 56 I N 0.679 121.255 120.570 0.010 0.000 2.194 56 I HA -0.124 4.046 4.170 0.000 0.000 0.246 56 I C 2.736 178.850 176.117 -0.005 0.000 1.093 56 I CA 3.627 64.920 61.300 -0.011 0.000 1.355 56 I CB -2.178 35.810 38.000 -0.020 0.000 1.046 56 I HN 0.873 nan 8.210 nan 0.000 0.413 57 E N -0.101 120.102 120.200 0.005 0.000 2.267 57 E HA -0.052 4.298 4.350 0.000 0.000 0.197 57 E C 2.165 178.770 176.600 0.008 0.000 0.998 57 E CA 2.900 59.304 56.400 0.006 0.000 0.830 57 E CB -1.221 28.486 29.700 0.012 0.000 0.751 57 E HN 1.420 nan 8.360 nan 0.000 0.491 58 M N -0.925 118.681 119.600 0.010 0.000 2.476 58 M HA 0.396 4.876 4.480 0.000 0.000 0.262 58 M C 2.548 178.845 176.300 -0.006 0.000 1.111 58 M CA 1.584 56.889 55.300 0.008 0.000 1.127 58 M CB -1.591 31.017 32.600 0.012 0.000 1.376 58 M HN 0.999 nan 8.290 nan 0.000 0.465 59 Y N 0.164 120.457 120.300 -0.012 0.000 2.395 59 Y HA 0.258 4.808 4.550 0.000 0.000 0.293 59 Y C 2.537 178.429 175.900 -0.013 0.000 1.123 59 Y CA 2.490 60.578 58.100 -0.020 0.000 1.227 59 Y CB -1.294 37.148 38.460 -0.030 0.000 1.012 59 Y HN 0.689 nan 8.280 nan 0.000 0.552 60 K N 0.575 120.970 120.400 -0.009 0.000 2.044 60 K HA 0.065 4.385 4.320 0.000 0.000 0.204 60 K C 2.347 178.947 176.600 -0.001 0.000 1.049 60 K CA 1.580 57.864 56.287 -0.006 0.000 0.945 60 K CB -1.417 31.080 32.500 -0.005 0.000 0.724 60 K HN 0.760 nan 8.250 nan 0.000 0.440 61 R N 0.436 120.938 120.500 0.002 0.000 2.152 61 R HA 0.255 4.595 4.340 0.000 0.000 0.232 61 R C 2.837 179.142 176.300 0.007 0.000 1.117 61 R CA 1.912 58.016 56.100 0.007 0.000 0.981 61 R CB -1.873 28.434 30.300 0.011 0.000 0.870 61 R HN 0.896 nan 8.270 nan 0.000 0.451 62 L N 0.091 121.317 121.223 0.004 0.000 2.291 62 L HA 0.341 4.681 4.340 0.000 0.000 0.214 62 L C 3.179 180.053 176.870 0.006 0.000 1.120 62 L CA 2.154 56.997 54.840 0.006 0.000 0.799 62 L CB -1.785 40.273 42.059 -0.001 0.000 0.925 62 L HN 0.724 nan 8.230 nan 0.000 0.446 63 I N 0.116 120.688 120.570 0.002 0.000 2.454 63 I HA -0.002 4.168 4.170 0.000 0.000 0.254 63 I C 2.019 178.138 176.117 0.003 0.000 1.156 63 I CA 2.348 63.648 61.300 0.002 0.000 1.433 63 I CB -2.048 35.951 38.000 -0.002 0.000 1.082 63 I HN 0.848 nan 8.210 nan 0.000 0.432 64 N N -0.563 118.140 118.700 0.005 0.000 2.351 64 N HA 0.677 5.417 4.740 0.000 0.000 0.254 64 N C -0.099 175.416 175.510 0.009 0.000 1.241 64 N CA 0.645 53.698 53.050 0.006 0.000 0.883 64 N CB 0.192 38.682 38.487 0.005 0.000 1.202 64 N HN 1.444 nan 8.380 nan 0.000 0.512 65 V N -0.899 119.022 119.914 0.012 0.000 2.628 65 V HA 0.956 5.076 4.120 0.000 0.000 0.306 65 V C 0.523 176.628 176.094 0.018 0.000 1.045 65 V CA -0.499 61.811 62.300 0.016 0.000 0.905 65 V CB 1.231 33.066 31.823 0.020 0.000 0.997 65 V HN 0.605 nan 8.190 nan 0.000 0.436 66 S N 1.103 116.814 115.700 0.020 0.000 2.617 66 S HA 0.526 4.996 4.470 0.000 0.000 0.283 66 S C 0.918 175.534 174.600 0.027 0.000 1.189 66 S CA 0.031 58.244 58.200 0.021 0.000 1.036 66 S CB 0.588 63.798 63.200 0.018 0.000 1.014 66 S HN 2.211 nan 8.310 nan 0.000 0.522 67 W N 0.061 121.378 121.300 0.028 0.000 2.374 67 W HA 0.137 4.797 4.660 0.000 0.000 0.288 67 W C 1.916 178.456 176.519 0.034 0.000 1.218 67 W CA 1.898 59.264 57.345 0.034 0.000 1.245 67 W CB -1.545 27.935 29.460 0.033 0.000 1.126 67 W HN 1.050 nan 8.180 nan 0.000 0.545 68 D N 0.262 120.678 120.400 0.028 0.000 2.144 68 D HA -0.051 4.589 4.640 0.000 0.000 0.199 68 D C 1.681 177.998 176.300 0.029 0.000 0.984 68 D CA 2.963 56.979 54.000 0.026 0.000 0.834 68 D CB -1.439 39.373 40.800 0.021 0.000 0.955 68 D HN 0.692 nan 8.370 nan 0.000 0.465 69 D N -0.835 119.582 120.400 0.029 0.000 2.264 69 D HA 0.282 4.922 4.640 0.000 0.000 0.208 69 D C 2.242 178.566 176.300 0.039 0.000 0.966 69 D CA 1.803 55.822 54.000 0.030 0.000 0.864 69 D CB -0.595 40.221 40.800 0.027 0.000 0.933 69 D HN 0.827 nan 8.370 nan 0.000 0.499 70 V N -0.362 119.579 119.914 0.046 0.000 3.174 70 V HA 0.412 4.532 4.120 0.000 0.000 0.254 70 V C 3.039 179.172 176.094 0.065 0.000 1.120 70 V CA 1.622 63.959 62.300 0.061 0.000 1.114 70 V CB -0.481 31.383 31.823 0.068 0.000 0.756 70 V HN 0.675 nan 8.190 nan 0.000 0.467 71 L N 0.005 121.260 121.223 0.052 0.000 2.141 71 L HA 0.059 4.399 4.340 0.000 0.000 0.209 71 L C 2.818 179.716 176.870 0.046 0.000 1.094 71 L CA 3.255 58.124 54.840 0.049 0.000 0.763 71 L CB -2.098 39.984 42.059 0.038 0.000 0.908 71 L HN 0.707 nan 8.230 nan 0.000 0.437 72 K N -0.343 120.081 120.400 0.040 0.000 1.984 72 K HA 0.171 4.491 4.320 0.000 0.000 0.209 72 K C 2.592 179.215 176.600 0.038 0.000 1.046 72 K CA 2.682 58.989 56.287 0.034 0.000 0.934 72 K CB -1.775 30.742 32.500 0.028 0.000 0.717 72 K HN 1.331 nan 8.250 nan 0.000 0.438 73 V N 1.347 121.289 119.914 0.047 0.000 2.380 73 V HA -0.087 4.033 4.120 0.000 0.000 0.251 73 V C 3.046 179.175 176.094 0.058 0.000 1.063 73 V CA 3.985 66.317 62.300 0.052 0.000 1.055 73 V CB -1.407 30.457 31.823 0.069 0.000 0.657 73 V HN 0.713 nan 8.190 nan 0.000 0.455 74 I N 0.287 120.902 120.570 0.075 0.000 2.179 74 I HA -0.055 4.115 4.170 0.000 0.000 0.242 74 I C 2.794 178.942 176.117 0.052 0.000 1.088 74 I CA 3.708 65.060 61.300 0.086 0.000 1.357 74 I CB -1.756 36.306 38.000 0.103 0.000 1.051 74 I HN 0.676 nan 8.210 nan 0.000 0.409 75 K N 0.015 120.440 120.400 0.042 0.000 2.044 75 K HA 0.049 4.369 4.320 0.000 0.000 0.204 75 K C 2.467 179.078 176.600 0.017 0.000 1.049 75 K CA 2.372 58.675 56.287 0.028 0.000 0.945 75 K CB -1.535 30.981 32.500 0.026 0.000 0.724 75 K HN 1.109 nan 8.250 nan 0.000 0.440 76 Q N -1.020 118.791 119.800 0.018 0.000 1.998 76 Q HA -0.215 4.125 4.340 0.000 0.000 0.209 76 Q C 2.584 178.585 176.000 0.002 0.000 1.002 76 Q CA 3.107 58.917 55.803 0.011 0.000 0.858 76 Q CB -1.941 26.805 28.738 0.014 0.000 0.932 76 Q HN 1.427 nan 8.270 nan 0.000 0.416 77 Y N -0.367 119.933 120.300 -0.001 0.000 2.619 77 Y HA 0.453 5.003 4.550 0.000 0.000 0.308 77 Y C 2.068 177.952 175.900 -0.026 0.000 1.192 77 Y CA 1.514 59.604 58.100 -0.017 0.000 1.319 77 Y CB -1.867 36.580 38.460 -0.021 0.000 1.030 77 Y HN 1.377 nan 8.280 nan 0.000 0.517 78 K N -1.418 118.973 120.400 -0.015 0.000 3.278 78 K HA 0.110 4.430 4.320 0.000 0.000 0.270 78 K C -0.014 176.567 176.600 -0.032 0.000 0.955 78 K CA 1.177 57.454 56.287 -0.016 0.000 0.723 78 K CB -3.088 29.400 32.500 -0.019 0.000 1.382 78 K HN 2.383 nan 8.250 nan 0.000 0.461 79 L N -0.274 120.927 121.223 -0.036 0.000 2.315 79 L HA 0.866 5.206 4.340 0.000 0.000 0.283 79 L C 1.046 177.918 176.870 0.004 0.000 1.089 79 L CA 0.313 55.106 54.840 -0.077 0.000 0.833 79 L CB 0.255 42.199 42.059 -0.191 0.000 1.170 79 L HN 1.674 nan 8.230 nan 0.000 0.442 80 S N 2.040 117.747 115.700 0.011 0.000 2.759 80 S HA 0.783 5.253 4.470 0.000 0.000 0.310 80 S C 1.248 175.956 174.600 0.180 0.000 1.123 80 S CA -0.023 58.222 58.200 0.075 0.000 0.959 80 S CB 0.632 63.854 63.200 0.037 0.000 1.172 80 S HN 1.575 nan 8.310 nan 0.000 0.539 81 K N -0.612 119.887 120.400 0.165 0.000 2.505 81 K HA 0.535 4.855 4.320 0.000 0.000 0.192 81 K C 1.035 177.791 176.600 0.260 0.000 1.025 81 K CA 1.452 57.857 56.287 0.196 0.000 1.086 81 K CB -1.173 31.379 32.500 0.086 0.000 0.840 81 K HN 1.440 nan 8.250 nan 0.000 0.514 82 T N -2.071 112.620 114.554 0.228 0.000 3.488 82 T HA 0.535 4.885 4.350 0.000 0.000 0.312 82 T C 1.237 175.950 174.700 0.021 0.000 0.931 82 T CA 0.697 62.916 62.100 0.198 0.000 0.982 82 T CB -0.256 68.675 68.868 0.105 0.000 1.198 82 T HN 0.448 nan 8.240 nan 0.000 0.545 83 S N 1.110 116.742 115.700 -0.112 0.000 2.767 83 S HA 0.524 4.994 4.470 0.000 0.000 0.253 83 S C 2.043 176.285 174.600 -0.598 0.000 1.082 83 S CA 0.730 58.770 58.200 -0.267 0.000 1.148 83 S CB -1.056 62.045 63.200 -0.166 0.000 0.808 83 S HN 0.833 nan 8.310 nan 0.000 0.466 84 K N 0.262 120.159 120.400 -0.838 0.000 2.242 84 K HA -0.112 4.208 4.320 0.000 0.000 0.206 84 K C 1.915 178.325 176.600 -0.315 0.000 1.045 84 K CA 2.314 58.105 56.287 -0.827 0.000 0.930 84 K CB -1.816 30.561 32.500 -0.206 0.000 0.726 84 K HN 0.909 nan 8.250 nan 0.000 0.462 85 E N -0.160 119.907 120.200 -0.222 0.000 1.993 85 E HA -0.080 4.270 4.350 0.000 0.000 0.198 85 E C 2.415 178.946 176.600 -0.114 0.000 0.999 85 E CA 2.253 58.580 56.400 -0.122 0.000 0.850 85 E CB -1.541 28.104 29.700 -0.090 0.000 0.796 85 E HN 0.895 nan 8.360 nan 0.000 0.482 86 E N -0.159 119.973 120.200 -0.112 0.000 2.136 86 E HA -0.193 4.157 4.350 0.000 0.000 0.202 86 E C 1.945 178.502 176.600 -0.072 0.000 1.019 86 E CA 1.864 58.212 56.400 -0.086 0.000 0.819 86 E CB -1.072 28.579 29.700 -0.081 0.000 0.739 86 E HN 0.632 nan 8.360 nan 0.000 0.458 87 F N 1.491 121.281 119.950 -0.267 0.000 2.043 87 F HA -0.086 4.441 4.527 0.000 0.000 0.297 87 F C 2.983 178.721 175.800 -0.104 0.000 1.121 87 F CA 2.991 60.864 58.000 -0.212 0.000 1.199 87 F CB -0.866 37.951 39.000 -0.305 0.000 0.968 87 F HN 0.344 nan 8.300 nan 0.000 0.478 88 L N 0.404 121.463 121.223 -0.275 0.000 2.103 88 L HA -0.250 4.090 4.340 0.000 0.000 0.215 88 L C 2.506 179.207 176.870 -0.281 0.000 1.080 88 L CA 3.643 58.292 54.840 -0.319 0.000 0.764 88 L CB -2.671 39.316 42.059 -0.121 0.000 0.890 88 L HN 0.501 nan 8.230 nan 0.000 0.435 89 K N -0.932 119.351 120.400 -0.196 0.000 2.031 89 K HA 0.252 4.572 4.320 0.000 0.000 0.205 89 K C 2.635 179.145 176.600 -0.151 0.000 1.049 89 K CA 2.871 59.075 56.287 -0.139 0.000 0.939 89 K CB -1.746 30.699 32.500 -0.092 0.000 0.717 89 K HN 1.498 nan 8.250 nan 0.000 0.438 90 L N 1.520 122.645 121.223 -0.164 0.000 2.043 90 L HA -0.121 4.219 4.340 0.000 0.000 0.212 90 L C 2.715 179.494 176.870 -0.151 0.000 1.075 90 L CA 3.260 58.028 54.840 -0.120 0.000 0.752 90 L CB -1.613 40.408 42.059 -0.063 0.000 0.891 90 L HN 0.700 nan 8.230 nan 0.000 0.432 91 R N -0.143 120.176 120.500 -0.301 0.000 2.120 91 R HA -0.132 4.208 4.340 0.000 0.000 0.234 91 R C 2.378 178.593 176.300 -0.143 0.000 1.123 91 R CA 2.157 58.106 56.100 -0.252 0.000 0.975 91 R CB -0.369 29.685 30.300 -0.410 0.000 0.866 91 R HN 0.678 nan 8.270 nan 0.000 0.446 92 E N 1.529 121.644 120.200 -0.140 0.000 2.072 92 E HA -0.175 4.175 4.350 0.000 0.000 0.191 92 E C 1.570 178.134 176.600 -0.060 0.000 0.985 92 E CA 1.449 57.797 56.400 -0.087 0.000 0.801 92 E CB -0.616 29.034 29.700 -0.083 0.000 0.750 92 E HN 0.521 nan 8.360 nan 0.000 0.452 93 D N -0.549 119.815 120.400 -0.060 0.000 2.157 93 D HA -0.195 4.445 4.640 0.000 0.000 0.197 93 D C 2.199 178.486 176.300 -0.022 0.000 0.995 93 D CA 2.777 56.755 54.000 -0.035 0.000 0.860 93 D CB -1.060 39.722 40.800 -0.030 0.000 1.016 93 D HN 0.608 nan 8.370 nan 0.000 0.452 94 Y N 1.683 121.974 120.300 -0.016 0.000 2.151 94 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 94 Y C 2.245 178.145 175.900 -0.000 0.000 1.166 94 Y CA 2.140 60.242 58.100 0.002 0.000 1.163 94 Y CB -1.387 37.085 38.460 0.020 0.000 0.974 94 Y HN 0.086 nan 8.280 nan 0.000 0.511 95 N N 1.065 119.757 118.700 -0.013 0.000 2.132 95 N HA -0.204 4.536 4.740 0.000 0.000 0.191 95 N C 1.895 177.401 175.510 -0.006 0.000 1.015 95 N CA 2.494 55.538 53.050 -0.010 0.000 0.864 95 N CB -0.201 38.270 38.487 -0.025 0.000 1.006 95 N HN 0.734 nan 8.380 nan 0.000 0.430 96 K N -1.156 119.238 120.400 -0.010 0.000 2.360 96 K HA 0.225 4.545 4.320 0.000 0.000 0.196 96 K C 1.839 178.438 176.600 -0.003 0.000 1.049 96 K CA 0.986 57.269 56.287 -0.007 0.000 1.049 96 K CB -0.935 31.558 32.500 -0.012 0.000 0.881 96 K HN 0.435 nan 8.250 nan 0.000 0.542 97 T N -0.342 114.211 114.554 -0.002 0.000 2.781 97 T HA 0.080 4.430 4.350 0.000 0.000 0.252 97 T C 1.278 175.983 174.700 0.007 0.000 1.039 97 T CA 1.296 63.397 62.100 0.002 0.000 1.147 97 T CB 0.057 68.927 68.868 0.004 0.000 0.865 97 T HN 0.240 nan 8.240 nan 0.000 0.423 98 R N 0.514 121.021 120.500 0.011 0.000 3.739 98 R HA -0.108 4.232 4.340 0.000 0.000 0.338 98 R C -0.205 176.107 176.300 0.020 0.000 1.151 98 R CA 0.777 56.887 56.100 0.017 0.000 0.873 98 R CB -2.848 27.460 30.300 0.014 0.000 1.455 98 R HN 0.817 nan 8.270 nan 0.000 0.502 99 D N 1.039 121.452 120.400 0.022 0.000 2.317 99 D HA 0.409 5.049 4.640 0.000 0.000 0.252 99 D C -1.106 175.215 176.300 0.034 0.000 1.174 99 D CA -1.459 52.556 54.000 0.025 0.000 0.866 99 D CB 0.642 41.457 40.800 0.024 0.000 1.127 99 D HN -0.158 nan 8.370 nan 0.000 0.467 100 P HA -0.105 nan 4.420 nan 0.000 0.217 100 P C 2.256 179.580 177.300 0.041 0.000 1.148 100 P CA 1.704 64.824 63.100 0.033 0.000 0.828 100 P CB 0.069 31.783 31.700 0.023 0.000 0.783 101 L N -1.512 119.735 121.223 0.041 0.000 2.201 101 L HA -0.001 4.339 4.340 0.000 0.000 0.212 101 L C 2.719 179.632 176.870 0.072 0.000 1.105 101 L CA 2.453 57.322 54.840 0.050 0.000 0.775 101 L CB -2.361 39.723 42.059 0.042 0.000 0.913 101 L HN 0.078 nan 8.230 nan 0.000 0.440 102 L N -1.445 119.819 121.223 0.069 0.000 2.102 102 L HA 0.380 4.720 4.340 0.000 0.000 0.202 102 L C 2.992 179.933 176.870 0.119 0.000 1.076 102 L CA 2.146 57.037 54.840 0.086 0.000 0.761 102 L CB -1.633 40.461 42.059 0.058 0.000 0.921 102 L HN 0.905 nan 8.230 nan 0.000 0.444 103 L N -1.426 119.857 121.223 0.101 0.000 2.456 103 L HA 0.106 4.446 4.340 0.000 0.000 0.224 103 L C 2.698 179.655 176.870 0.145 0.000 1.148 103 L CA 2.649 57.563 54.840 0.122 0.000 0.825 103 L CB -2.585 39.528 42.059 0.089 0.000 0.937 103 L HN 0.963 nan 8.230 nan 0.000 0.450 104 Y N -1.878 118.492 120.300 0.116 0.000 2.347 104 Y HA 0.346 4.896 4.550 0.000 0.000 0.294 104 Y C 2.680 178.709 175.900 0.215 0.000 1.117 104 Y CA 1.875 60.023 58.100 0.080 0.000 1.184 104 Y CB -0.415 38.062 38.460 0.027 0.000 1.047 104 Y HN 0.469 nan 8.280 nan 0.000 0.546 105 V N 0.830 120.881 119.914 0.228 0.000 2.323 105 V HA -0.015 4.105 4.120 0.000 0.000 0.244 105 V C 2.797 179.159 176.094 0.446 0.000 1.041 105 V CA 2.959 65.439 62.300 0.301 0.000 1.025 105 V CB -1.348 30.617 31.823 0.236 0.000 0.656 105 V HN 0.987 nan 8.190 nan 0.000 0.451 106 L N 0.952 122.423 121.223 0.414 0.000 2.261 106 L HA -0.202 4.138 4.340 0.000 0.000 0.216 106 L C 2.699 179.861 176.870 0.487 0.000 1.114 106 L CA 2.800 57.963 54.840 0.539 0.000 0.777 106 L CB -2.103 40.198 42.059 0.403 0.000 0.910 106 L HN 0.998 nan 8.230 nan 0.000 0.440 107 H N -1.537 117.668 119.070 0.224 0.000 2.428 107 H HA -0.141 4.415 4.556 0.000 0.000 0.296 107 H C 2.102 177.426 175.328 -0.006 0.000 1.062 107 H CA 1.771 57.890 56.048 0.119 0.000 1.350 107 H CB -0.754 29.067 29.762 0.098 0.000 1.403 107 H HN 0.679 nan 8.280 nan 0.000 0.533 108 F N 1.520 121.139 119.950 -0.551 0.000 2.771 108 F HA 0.052 4.579 4.527 0.000 0.000 0.299 108 F C 1.637 176.954 175.800 -0.805 0.000 1.177 108 F CA 1.024 58.542 58.000 -0.803 0.000 1.450 108 F CB -0.704 37.937 39.000 -0.598 0.000 1.114 108 F HN 0.486 nan 8.300 nan 0.000 0.587 109 H N -0.874 118.080 119.070 -0.193 0.000 3.046 109 H HA 0.242 4.798 4.556 0.000 0.000 0.262 109 H C 1.616 176.641 175.328 -0.505 0.000 1.044 109 H CA 0.338 56.202 56.048 -0.308 0.000 1.209 109 H CB -0.087 29.531 29.762 -0.239 0.000 1.507 109 H HN 0.410 nan 8.280 nan 0.000 0.507 110 G N 0.939 109.637 108.800 -0.170 0.000 2.606 110 G HA2 0.129 4.089 3.960 0.000 0.000 0.252 110 G HA3 0.129 4.089 3.960 0.000 0.000 0.252 110 G C -0.576 174.264 174.900 -0.100 0.000 1.206 110 G CA -0.499 44.572 45.100 -0.049 0.000 0.861 110 G HN 0.197 nan 8.290 nan 0.000 0.561 111 F N 1.183 121.048 119.950 -0.143 0.000 2.571 111 F HA 0.205 4.732 4.527 0.000 0.000 0.390 111 F C 1.391 177.108 175.800 -0.140 0.000 1.043 111 F CA 0.915 58.822 58.000 -0.154 0.000 1.164 111 F CB 0.258 39.215 39.000 -0.072 0.000 1.049 111 F HN 0.563 nan 8.300 nan 0.000 0.552 112 S N 3.985 119.399 115.700 -0.475 0.000 3.358 112 S HA -0.331 4.139 4.470 0.000 0.000 0.309 112 S C 0.504 174.995 174.600 -0.182 0.000 1.247 112 S CA 0.995 58.986 58.200 -0.349 0.000 0.961 112 S CB -1.635 61.400 63.200 -0.275 0.000 1.074 112 S HN 0.977 nan 8.310 nan 0.000 0.625 113 N N -1.447 117.151 118.700 -0.170 0.000 2.741 113 N HA -0.218 4.522 4.740 0.000 0.000 0.251 113 N C -0.023 175.454 175.510 -0.055 0.000 1.112 113 N CA 1.503 54.464 53.050 -0.147 0.000 0.750 113 N CB -1.370 37.002 38.487 -0.191 0.000 1.119 113 N HN 0.833 nan 8.380 nan 0.000 0.561 114 M N 1.026 120.621 119.600 -0.009 0.000 2.219 114 M HA 0.347 4.827 4.480 0.000 0.000 0.353 114 M C 0.518 176.840 176.300 0.037 0.000 1.304 114 M CA 0.063 55.357 55.300 -0.010 0.000 1.115 114 M CB 0.524 33.149 32.600 0.042 0.000 1.664 114 M HN 0.129 nan 8.290 nan 0.000 0.459 115 I N 5.026 125.597 120.570 0.002 0.000 2.287 115 I HA 0.469 4.639 4.170 0.000 0.000 0.290 115 I C -0.430 175.728 176.117 0.067 0.000 1.069 115 I CA -0.491 60.856 61.300 0.077 0.000 1.237 115 I CB 0.476 38.542 38.000 0.110 0.000 1.418 115 I HN 0.920 nan 8.210 nan 0.000 0.481 116 R N 5.182 125.729 120.500 0.078 0.000 2.320 116 R HA 0.788 5.128 4.340 0.000 0.000 0.319 116 R C -0.499 175.842 176.300 0.067 0.000 0.969 116 R CA -0.157 55.979 56.100 0.060 0.000 0.857 116 R CB 1.226 31.548 30.300 0.036 0.000 1.160 116 R HN 0.967 nan 8.270 nan 0.000 0.491 117 I N 2.345 122.957 120.570 0.071 0.000 2.472 117 I HA 0.321 4.491 4.170 0.000 0.000 0.290 117 I C 0.071 176.217 176.117 0.047 0.000 1.016 117 I CA -0.803 60.535 61.300 0.063 0.000 1.348 117 I CB 1.205 39.248 38.000 0.071 0.000 1.417 117 I HN 0.698 nan 8.210 nan 0.000 0.521 118 N N 3.571 122.293 118.700 0.036 0.000 2.515 118 N HA 0.411 5.151 4.740 0.000 0.000 0.279 118 N C 1.232 176.757 175.510 0.026 0.000 1.164 118 N CA 0.408 53.474 53.050 0.026 0.000 0.982 118 N CB 1.379 39.876 38.487 0.017 0.000 1.170 118 N HN 0.760 nan 8.380 nan 0.000 0.474 119 D N 1.444 121.856 120.400 0.022 0.000 2.133 119 D HA -0.217 4.423 4.640 0.000 0.000 0.192 119 D C 1.479 177.790 176.300 0.018 0.000 1.001 119 D CA 2.763 56.776 54.000 0.021 0.000 0.844 119 D CB -0.866 39.944 40.800 0.016 0.000 0.944 119 D HN 0.698 nan 8.370 nan 0.000 0.447 120 K N -0.300 120.109 120.400 0.014 0.000 2.505 120 K HA 0.509 4.829 4.320 0.000 0.000 0.192 120 K C 1.747 178.355 176.600 0.013 0.000 1.025 120 K CA 1.000 57.294 56.287 0.011 0.000 1.086 120 K CB -1.083 31.422 32.500 0.007 0.000 0.840 120 K HN 1.709 nan 8.250 nan 0.000 0.514 121 G N -1.058 107.753 108.800 0.018 0.000 2.392 121 G HA2 0.081 4.041 3.960 0.000 0.000 0.290 121 G HA3 0.081 4.041 3.960 0.000 0.000 0.290 121 G C -0.081 174.832 174.900 0.022 0.000 1.032 121 G CA 0.559 45.674 45.100 0.024 0.000 1.269 121 G HN 1.357 nan 8.290 nan 0.000 0.511 122 N N -1.596 117.116 118.700 0.021 0.000 2.380 122 N HA 0.991 5.731 4.740 0.000 0.000 0.290 122 N C 0.128 175.654 175.510 0.026 0.000 1.236 122 N CA -0.120 52.940 53.050 0.016 0.000 0.780 122 N CB 1.128 39.617 38.487 0.003 0.000 1.438 122 N HN 1.771 nan 8.380 nan 0.000 0.491 123 F N 0.858 120.823 119.950 0.025 0.000 2.509 123 F HA 0.645 5.172 4.527 0.000 0.000 0.350 123 F C 1.474 177.294 175.800 0.034 0.000 1.220 123 F CA 0.085 58.113 58.000 0.046 0.000 1.151 123 F CB -0.766 38.270 39.000 0.059 0.000 1.379 123 F HN 1.111 nan 8.300 nan 0.000 0.610 124 T N 0.713 115.291 114.554 0.040 0.000 3.330 124 T HA 0.414 4.764 4.350 0.000 0.000 0.249 124 T C 0.687 175.416 174.700 0.050 0.000 0.980 124 T CA 0.297 62.415 62.100 0.029 0.000 0.920 124 T CB -0.787 68.089 68.868 0.013 0.000 1.065 124 T HN 0.484 nan 8.240 nan 0.000 0.588 125 T N 3.763 118.382 114.554 0.108 0.000 2.767 125 T HA 0.512 4.862 4.350 0.000 0.000 0.284 125 T C -2.451 172.409 174.700 0.266 0.000 0.973 125 T CA -1.059 61.131 62.100 0.150 0.000 0.996 125 T CB 1.645 70.625 68.868 0.187 0.000 0.927 125 T HN 0.119 nan 8.240 nan 0.000 0.456 126 P HA 0.109 nan 4.420 nan 0.000 0.269 126 P C -0.278 177.306 177.300 0.472 0.000 1.217 126 P CA -0.625 62.645 63.100 0.283 0.000 0.783 126 P CB 0.327 32.081 31.700 0.090 0.000 0.898 127 F N 1.163 121.330 119.950 0.362 0.000 2.563 127 F HA 0.297 4.824 4.527 0.000 0.000 0.363 127 F C 1.345 177.148 175.800 0.005 0.000 1.123 127 F CA 0.282 58.299 58.000 0.029 0.000 1.307 127 F CB 0.191 39.252 39.000 0.103 0.000 1.115 127 F HN 0.362 nan 8.300 nan 0.000 0.592 128 G N 2.864 111.147 108.800 -0.861 0.000 3.189 128 G HA2 0.298 4.258 3.960 0.000 0.000 0.225 128 G HA3 0.298 4.258 3.960 0.000 0.000 0.225 128 G C 0.542 174.903 174.900 -0.898 0.000 1.159 128 G CA 0.179 44.878 45.100 -0.669 0.000 0.763 128 G HN 1.267 nan 8.290 nan 0.000 0.549 129 K N 0.344 119.743 120.400 -1.667 0.000 3.619 129 K HA -0.125 4.195 4.320 0.000 0.000 0.275 129 K C 0.279 176.560 176.600 -0.532 0.000 0.993 129 K CA 1.538 57.278 56.287 -0.913 0.000 0.787 129 K CB -2.639 29.636 32.500 -0.374 0.000 1.431 129 K HN 1.464 nan 8.250 nan 0.000 0.451 130 R N -3.058 117.139 120.500 -0.505 0.000 2.765 130 R HA 0.827 5.167 4.340 0.000 0.000 0.277 130 R C 0.192 176.469 176.300 -0.039 0.000 1.028 130 R CA -0.526 55.431 56.100 -0.238 0.000 0.860 130 R CB 0.415 30.522 30.300 -0.323 0.000 1.270 130 R HN 1.070 nan 8.270 nan 0.000 0.484 131 T N -0.261 114.254 114.554 -0.065 0.000 2.598 131 T HA 0.792 5.142 4.350 0.000 0.000 0.254 131 T C -0.030 174.528 174.700 -0.235 0.000 0.889 131 T CA -0.167 61.914 62.100 -0.031 0.000 1.091 131 T CB 0.474 69.423 68.868 0.134 0.000 1.437 131 T HN 0.836 nan 8.240 nan 0.000 0.542 132 I N 2.700 123.208 120.570 -0.104 0.000 2.322 132 I HA 0.584 4.754 4.170 0.000 0.000 0.292 132 I C 0.327 176.409 176.117 -0.057 0.000 1.060 132 I CA -0.861 60.381 61.300 -0.096 0.000 1.309 132 I CB -0.837 37.156 38.000 -0.011 0.000 1.415 132 I HN 0.841 nan 8.210 nan 0.000 0.492 133 N N 5.216 123.868 118.700 -0.080 0.000 2.483 133 N HA 0.455 5.195 4.740 0.000 0.000 0.269 133 N C 1.299 176.791 175.510 -0.030 0.000 1.209 133 N CA 0.409 53.424 53.050 -0.058 0.000 0.969 133 N CB 1.035 39.473 38.487 -0.081 0.000 1.173 133 N HN 0.791 nan 8.380 nan 0.000 0.475 134 K N 0.483 120.869 120.400 -0.024 0.000 2.144 134 K HA -0.306 4.014 4.320 0.000 0.000 0.209 134 K C 2.225 178.822 176.600 -0.006 0.000 1.047 134 K CA 2.668 58.948 56.287 -0.011 0.000 0.927 134 K CB -2.309 nan 32.500 nan 0.000 0.716 134 K HN 0.850 nan 8.250 nan 0.000 0.454 135 N N 0.231 118.924 118.700 -0.012 0.000 2.270 135 N HA 0.064 4.804 4.740 0.000 0.000 0.181 135 N C 2.635 178.149 175.510 0.006 0.000 1.016 135 N CA 2.188 55.235 53.050 -0.005 0.000 0.870 135 N CB -0.969 37.510 38.487 -0.014 0.000 0.979 135 N HN 0.947 nan 8.380 nan 0.000 0.431 136 S N 0.454 116.155 115.700 0.001 0.000 2.433 136 S HA -0.254 4.216 4.470 0.000 0.000 0.270 136 S C 2.269 176.891 174.600 0.037 0.000 1.068 136 S CA 3.958 62.168 58.200 0.017 0.000 1.375 136 S CB -1.594 61.606 63.200 -0.000 0.000 1.255 136 S HN 1.179 nan 8.310 nan 0.000 0.442 137 E N 0.230 120.450 120.200 0.033 0.000 2.187 137 E HA -0.146 4.204 4.350 0.000 0.000 0.199 137 E C 2.357 178.982 176.600 0.042 0.000 1.004 137 E CA 3.238 59.662 56.400 0.039 0.000 0.813 137 E CB -1.871 27.848 29.700 0.033 0.000 0.736 137 E HN 1.147 nan 8.360 nan 0.000 0.468 138 K N 0.764 121.186 120.400 0.036 0.000 2.160 138 K HA -0.141 4.179 4.320 0.000 0.000 0.206 138 K C 2.308 178.945 176.600 0.061 0.000 1.047 138 K CA 1.593 57.906 56.287 0.043 0.000 0.930 138 K CB -0.553 31.965 32.500 0.029 0.000 0.720 138 K HN 0.566 nan 8.250 nan 0.000 0.450 139 R N -1.857 118.673 120.500 0.050 0.000 2.240 139 R HA 0.112 4.452 4.340 0.000 0.000 0.203 139 R C 2.608 178.951 176.300 0.073 0.000 1.011 139 R CA 1.057 57.187 56.100 0.051 0.000 1.007 139 R CB -0.573 29.750 30.300 0.039 0.000 0.911 139 R HN 0.505 nan 8.270 nan 0.000 0.468 140 F N 2.039 122.029 119.950 0.066 0.000 2.084 140 F HA -0.140 4.387 4.527 0.000 0.000 0.296 140 F C 2.134 177.972 175.800 0.062 0.000 1.111 140 F CA 1.532 59.567 58.000 0.058 0.000 1.224 140 F CB -0.977 38.053 39.000 0.050 0.000 0.991 140 F HN 0.067 nan 8.300 nan 0.000 0.471 141 N N -0.754 117.985 118.700 0.064 0.000 2.018 141 N HA -0.244 4.496 4.740 0.000 0.000 0.196 141 N C 1.770 177.315 175.510 0.058 0.000 1.043 141 N CA 1.677 54.756 53.050 0.048 0.000 0.856 141 N CB -1.387 37.125 38.487 0.041 0.000 1.042 141 N HN 0.646 nan 8.380 nan 0.000 0.423 142 H N 0.422 119.495 119.070 0.005 0.000 2.431 142 H HA -0.202 4.354 4.556 0.000 0.000 0.297 142 H C 2.244 177.571 175.328 -0.002 0.000 1.115 142 H CA 1.851 57.900 56.048 0.002 0.000 1.277 142 H CB -0.515 29.249 29.762 0.003 0.000 1.372 142 H HN 0.253 nan 8.280 nan 0.000 0.516 143 F N 0.578 120.616 119.950 0.147 0.000 1.990 143 F HA -0.153 4.374 4.527 0.000 0.000 0.294 143 F C 2.960 178.785 175.800 0.041 0.000 1.177 143 F CA 2.678 60.728 58.000 0.084 0.000 1.167 143 F CB -1.493 37.536 39.000 0.048 0.000 0.971 143 F HN 0.435 nan 8.300 nan 0.000 0.483 144 K N 0.244 120.658 120.400 0.023 0.000 2.152 144 K HA -0.059 4.261 4.320 0.000 0.000 0.206 144 K C 2.240 178.834 176.600 -0.011 0.000 1.048 144 K CA 2.932 59.222 56.287 0.005 0.000 0.933 144 K CB -1.976 30.527 32.500 0.005 0.000 0.721 144 K HN 1.238 nan 8.250 nan 0.000 0.447 145 Q N -0.662 119.122 119.800 -0.026 0.000 1.998 145 Q HA -0.245 4.095 4.340 0.000 0.000 0.209 145 Q C 2.258 178.218 176.000 -0.067 0.000 1.002 145 Q CA 2.896 58.659 55.803 -0.067 0.000 0.858 145 Q CB -1.907 26.748 28.738 -0.139 0.000 0.932 145 Q HN 1.136 nan 8.270 nan 0.000 0.416 146 N N -0.839 117.820 118.700 -0.068 0.000 2.314 146 N HA 0.357 5.097 4.740 0.000 0.000 0.200 146 N C 2.002 177.505 175.510 -0.012 0.000 1.135 146 N CA 1.119 54.143 53.050 -0.042 0.000 0.835 146 N CB -1.417 37.048 38.487 -0.036 0.000 0.989 146 N HN 1.002 nan 8.380 nan 0.000 0.478 147 C N 0.071 119.366 119.300 -0.008 0.000 2.436 147 C HA 0.113 4.573 4.460 0.000 0.000 0.277 147 C C 2.695 177.681 174.990 -0.008 0.000 1.241 147 C CA 2.338 61.354 59.018 -0.003 0.000 1.721 147 C CB -0.966 26.773 27.740 -0.002 0.000 2.043 147 C HN 0.675 nan 8.230 nan 0.000 0.472 148 D N 0.168 120.562 120.400 -0.010 0.000 2.339 148 D HA -0.104 4.536 4.640 0.000 0.000 0.189 148 D C 1.872 178.166 176.300 -0.010 0.000 1.022 148 D CA 3.302 57.296 54.000 -0.010 0.000 0.884 148 D CB -0.926 39.867 40.800 -0.012 0.000 0.916 148 D HN 1.051 nan 8.370 nan 0.000 0.453 149 K N -0.784 119.610 120.400 -0.010 0.000 3.192 149 K HA 0.659 4.979 4.320 0.000 0.000 0.269 149 K C 0.167 176.761 176.600 -0.010 0.000 1.270 149 K CA 0.591 56.872 56.287 -0.010 0.000 1.249 149 K CB -1.182 31.312 32.500 -0.009 0.000 1.528 149 K HN 1.630 nan 8.250 nan 0.000 0.360 150 I N -1.538 119.025 120.570 -0.011 0.000 2.686 150 I HA 0.835 5.005 4.170 0.000 0.000 0.295 150 I C -0.250 175.856 176.117 -0.017 0.000 1.114 150 I CA -0.975 60.316 61.300 -0.014 0.000 1.038 150 I CB 1.413 39.405 38.000 -0.014 0.000 1.238 150 I HN 0.802 nan 8.210 nan 0.000 0.420 151 I N 3.057 123.614 120.570 -0.022 0.000 2.563 151 I HA 0.817 4.987 4.170 0.000 0.000 0.276 151 I C -0.193 175.905 176.117 -0.031 0.000 1.074 151 I CA -0.734 60.552 61.300 -0.024 0.000 1.124 151 I CB 0.448 38.434 38.000 -0.023 0.000 1.225 151 I HN 2.094 nan 8.210 nan 0.000 0.482 152 F N 2.648 122.580 119.950 -0.032 0.000 2.445 152 F HA 0.877 5.404 4.527 0.000 0.000 0.359 152 F C 0.487 176.264 175.800 -0.038 0.000 1.101 152 F CA -0.371 57.606 58.000 -0.039 0.000 1.177 152 F CB 0.122 39.100 39.000 -0.036 0.000 1.110 152 F HN 1.542 nan 8.300 nan 0.000 0.522 153 S N 1.561 117.232 115.700 -0.049 0.000 2.502 153 S HA 0.676 5.146 4.470 0.000 0.000 0.304 153 S C 0.334 174.900 174.600 -0.056 0.000 1.097 153 S CA -0.145 58.027 58.200 -0.048 0.000 1.045 153 S CB 0.818 63.987 63.200 -0.052 0.000 1.019 153 S HN 2.076 nan 8.310 nan 0.000 0.481 154 S N 1.591 117.265 115.700 -0.044 0.000 2.979 154 S HA 0.645 5.115 4.470 0.000 0.000 0.210 154 S C 0.251 174.826 174.600 -0.041 0.000 1.364 154 S CA -0.132 58.043 58.200 -0.041 0.000 1.208 154 S CB -1.128 62.058 63.200 -0.023 0.000 1.167 154 S HN 1.820 nan 8.310 nan 0.000 0.519 155 L N 0.099 121.286 121.223 -0.059 0.000 2.334 155 L HA 0.958 5.298 4.340 0.000 0.000 0.272 155 L C 0.721 177.549 176.870 -0.071 0.000 1.020 155 L CA -0.758 54.049 54.840 -0.056 0.000 0.812 155 L CB -1.055 40.970 42.059 -0.057 0.000 1.264 155 L HN 0.917 nan 8.230 nan 0.000 0.439 156 H N -0.766 118.274 119.070 -0.051 0.000 2.815 156 H HA 0.452 5.008 4.556 0.000 0.000 0.389 156 H C 1.455 176.730 175.328 -0.087 0.000 1.585 156 H CA 1.586 57.606 56.048 -0.047 0.000 1.472 156 H CB -0.335 29.415 29.762 -0.020 0.000 1.519 156 H HN 2.087 nan 8.280 nan 0.000 0.603 157 F N -0.112 119.799 119.950 -0.066 0.000 2.010 157 F HA 0.188 4.715 4.527 0.000 0.000 0.296 157 F C 2.553 178.302 175.800 -0.085 0.000 1.146 157 F CA 3.127 61.070 58.000 -0.095 0.000 1.181 157 F CB -1.281 37.737 39.000 0.031 0.000 0.965 157 F HN 1.094 nan 8.300 nan 0.000 0.480 158 K N 0.641 121.021 120.400 -0.033 0.000 2.778 158 K HA 0.510 4.830 4.320 0.000 0.000 0.238 158 K C -0.424 176.160 176.600 -0.027 0.000 1.233 158 K CA 0.553 56.823 56.287 -0.027 0.000 1.195 158 K CB -0.740 31.757 32.500 -0.004 0.000 1.743 158 K HN 1.355 nan 8.250 nan 0.000 0.418 159 D N -0.953 119.423 120.400 -0.041 0.000 2.969 159 D HA 0.483 5.123 4.640 0.000 0.000 0.317 159 D C 0.006 176.280 176.300 -0.044 0.000 1.650 159 D CA 0.564 54.544 54.000 -0.034 0.000 0.789 159 D CB -0.516 40.268 40.800 -0.026 0.000 1.277 159 D HN 0.926 nan 8.370 nan 0.000 0.463 160 V N -1.117 118.764 119.914 -0.055 0.000 2.914 160 V HA 0.959 5.079 4.120 0.000 0.000 0.314 160 V C 0.304 176.370 176.094 -0.048 0.000 1.084 160 V CA -0.679 61.585 62.300 -0.060 0.000 0.963 160 V CB 1.644 33.414 31.823 -0.089 0.000 1.025 160 V HN 0.599 nan 8.190 nan 0.000 0.432 161 K N 2.597 122.972 120.400 -0.042 0.000 2.267 161 K HA 0.824 5.144 4.320 0.000 0.000 0.282 161 K C -0.397 176.183 176.600 -0.034 0.000 1.078 161 K CA 0.311 56.578 56.287 -0.032 0.000 0.903 161 K CB 0.456 32.940 32.500 -0.026 0.000 1.111 161 K HN 2.396 nan 8.250 nan 0.000 0.475 162 I N 1.815 122.367 120.570 -0.030 0.000 2.301 162 I HA 0.724 4.894 4.170 0.000 0.000 0.292 162 I C 0.644 176.749 176.117 -0.019 0.000 1.046 162 I CA -0.856 60.427 61.300 -0.028 0.000 1.282 162 I CB -0.062 37.922 38.000 -0.027 0.000 1.409 162 I HN 1.065 nan 8.210 nan 0.000 0.484 163 L N 3.719 124.931 121.223 -0.018 0.000 2.421 163 L HA 0.814 5.154 4.340 0.000 0.000 0.263 163 L C 0.642 177.507 176.870 -0.008 0.000 1.122 163 L CA -0.212 54.621 54.840 -0.012 0.000 0.804 163 L CB -0.160 41.892 42.059 -0.013 0.000 1.150 163 L HN 1.246 nan 8.230 nan 0.000 0.457 164 D N -0.182 120.215 120.400 -0.005 0.000 2.382 164 D HA 0.523 5.163 4.640 0.000 0.000 0.240 164 D C 1.509 177.808 176.300 -0.002 0.000 1.146 164 D CA 0.453 54.452 54.000 -0.002 0.000 0.897 164 D CB 0.665 41.465 40.800 -0.000 0.000 1.197 164 D HN 2.626 nan 8.370 nan 0.000 0.432 165 G N -0.846 107.955 108.800 0.001 0.000 2.196 165 G HA2 0.090 4.050 3.960 0.000 0.000 0.268 165 G HA3 0.090 4.050 3.960 0.000 0.000 0.268 165 G C 0.407 175.307 174.900 -0.001 0.000 0.975 165 G CA 1.448 46.548 45.100 0.001 0.000 0.648 165 G HN 1.613 nan 8.290 nan 0.000 0.538 166 D N -0.462 119.936 120.400 -0.003 0.000 2.347 166 D HA 0.762 5.402 4.640 0.000 0.000 0.235 166 D C 0.531 176.828 176.300 -0.005 0.000 1.149 166 D CA 0.029 54.025 54.000 -0.007 0.000 0.850 166 D CB -0.302 40.491 40.800 -0.012 0.000 1.061 166 D HN 1.628 nan 8.370 nan 0.000 0.487 167 F N 0.312 120.260 119.950 -0.003 0.000 2.608 167 F HA 0.503 5.030 4.527 0.000 0.000 0.380 167 F C 0.810 176.607 175.800 -0.005 0.000 1.083 167 F CA -0.351 57.648 58.000 -0.001 0.000 1.266 167 F CB -0.449 38.552 39.000 0.001 0.000 1.076 167 F HN 1.045 nan 8.300 nan 0.000 0.574 168 V N 2.040 121.951 119.914 -0.005 0.000 2.370 168 V HA 0.714 4.834 4.120 0.000 0.000 0.279 168 V C -0.276 175.817 176.094 -0.003 0.000 1.029 168 V CA -0.795 61.499 62.300 -0.010 0.000 0.870 168 V CB 0.055 31.867 31.823 -0.017 0.000 0.984 168 V HN 2.110 nan 8.190 nan 0.000 0.451 169 Y N 2.213 122.519 120.300 0.010 0.000 2.562 169 Y HA 0.939 5.489 4.550 0.000 0.000 0.343 169 Y C -0.166 175.781 175.900 0.078 0.000 1.025 169 Y CA -1.027 57.091 58.100 0.030 0.000 1.082 169 Y CB 1.691 40.169 38.460 0.030 0.000 1.264 169 Y HN 2.202 nan 8.280 nan 0.000 0.478 170 V N 1.411 121.384 119.914 0.099 0.000 2.663 170 V HA 0.554 4.674 4.120 0.000 0.000 0.286 170 V C -1.451 174.694 176.094 0.085 0.000 1.085 170 V CA -0.665 61.753 62.300 0.198 0.000 0.916 170 V CB 1.627 33.547 31.823 0.161 0.000 1.039 170 V HN 0.862 nan 8.190 nan 0.000 0.453 171 D N 7.269 127.753 120.400 0.140 0.000 2.460 171 D HA 0.468 5.108 4.640 0.000 0.000 0.268 171 D C -2.826 173.233 176.300 -0.402 0.000 1.153 171 D CA -1.082 52.932 54.000 0.024 0.000 0.929 171 D CB 2.762 43.630 40.800 0.112 0.000 1.015 171 D HN 0.493 nan 8.370 nan 0.000 0.502 172 P HA 0.441 nan 4.420 nan 0.000 0.287 172 P C -2.896 174.152 177.300 -0.419 0.000 1.296 172 P CA -2.028 60.012 63.100 -1.767 0.000 0.811 172 P CB 0.643 31.444 31.700 -1.498 0.000 1.211 173 P HA 0.118 nan 4.420 nan 0.000 0.269 173 P C -0.654 176.804 177.300 0.264 0.000 1.252 173 P CA 0.255 63.514 63.100 0.265 0.000 0.780 173 P CB -0.688 31.178 31.700 0.276 0.000 0.829 174 Y N 2.666 122.980 120.300 0.024 0.000 2.783 174 Y HA 0.020 4.570 4.550 0.000 0.000 0.359 174 Y C 2.253 178.157 175.900 0.006 0.000 1.220 174 Y CA -0.345 57.747 58.100 -0.014 0.000 1.649 174 Y CB -1.541 36.910 38.460 -0.015 0.000 1.273 174 Y HN 0.231 nan 8.280 nan 0.000 0.506 175 L N 3.085 124.371 121.223 0.105 0.000 2.137 175 L HA -0.245 4.095 4.340 0.000 0.000 0.213 175 L C 2.382 179.299 176.870 0.078 0.000 1.085 175 L CA 2.727 57.611 54.840 0.074 0.000 0.760 175 L CB -1.946 40.134 42.059 0.035 0.000 0.893 175 L HN 0.723 nan 8.230 nan 0.000 0.434 176 I N -0.785 119.842 120.570 0.094 0.000 3.684 176 I HA 0.601 4.771 4.170 0.000 0.000 0.304 176 I C 1.355 177.552 176.117 0.134 0.000 1.278 176 I CA 1.452 62.812 61.300 0.099 0.000 1.272 176 I CB -1.749 36.309 38.000 0.097 0.000 1.029 176 I HN 0.845 nan 8.210 nan 0.000 0.458 177 T N -0.989 113.649 114.554 0.140 0.000 2.940 177 T HA 0.813 5.163 4.350 0.000 0.000 0.288 177 T C -0.129 174.592 174.700 0.034 0.000 1.033 177 T CA 0.056 62.219 62.100 0.105 0.000 1.033 177 T CB 1.066 69.970 68.868 0.061 0.000 1.079 177 T HN 1.443 nan 8.240 nan 0.000 0.496 178 V N 1.428 121.341 119.914 -0.001 0.000 2.240 178 V HA 0.765 4.885 4.120 0.000 0.000 0.265 178 V C 0.381 176.399 176.094 -0.127 0.000 1.073 178 V CA -0.518 61.755 62.300 -0.045 0.000 0.857 178 V CB -0.410 31.401 31.823 -0.019 0.000 1.114 178 V HN 1.297 nan 8.190 nan 0.000 0.469 179 A N 2.195 124.878 122.820 -0.228 0.000 2.354 179 A HA 0.577 4.897 4.320 0.000 0.000 0.321 179 A C 0.862 178.225 177.584 -0.369 0.000 1.125 179 A CA 0.067 51.848 52.037 -0.427 0.000 0.799 179 A CB 1.208 19.678 19.000 -0.883 0.000 1.293 179 A HN 0.691 nan 8.150 nan 0.000 0.452 180 D N -0.084 120.119 120.400 -0.328 0.000 2.144 180 D HA -0.182 4.458 4.640 0.000 0.000 0.200 180 D C 1.286 177.548 176.300 -0.063 0.000 0.978 180 D CA 2.059 55.968 54.000 -0.152 0.000 0.833 180 D CB 0.041 40.789 40.800 -0.085 0.000 0.961 180 D HN 0.717 nan 8.370 nan 0.000 0.470 181 Y N -0.079 120.239 120.300 0.030 0.000 2.574 181 Y HA 0.082 4.632 4.550 0.000 0.000 0.294 181 Y C 1.849 177.792 175.900 0.072 0.000 1.142 181 Y CA 0.786 58.928 58.100 0.070 0.000 1.314 181 Y CB -2.057 36.475 38.460 0.120 0.000 0.991 181 Y HN -0.038 nan 8.280 nan 0.000 0.555 182 N N 1.203 119.985 118.700 0.137 0.000 2.515 182 N HA 0.094 4.834 4.740 0.000 0.000 0.191 182 N C 1.670 177.244 175.510 0.107 0.000 1.182 182 N CA 1.003 54.151 53.050 0.163 0.000 0.879 182 N CB -0.659 37.843 38.487 0.025 0.000 0.984 182 N HN 0.693 nan 8.380 nan 0.000 0.453 183 K N -1.102 119.359 120.400 0.102 0.000 2.314 183 K HA 0.437 4.757 4.320 0.000 0.000 0.198 183 K C 1.235 177.889 176.600 0.090 0.000 1.045 183 K CA 0.969 57.300 56.287 0.073 0.000 0.988 183 K CB -1.127 31.406 32.500 0.054 0.000 0.783 183 K HN 0.927 nan 8.250 nan 0.000 0.484 184 F N -0.837 119.190 119.950 0.129 0.000 2.894 184 F HA 0.475 5.002 4.527 0.000 0.000 0.310 184 F C 0.207 176.084 175.800 0.129 0.000 1.204 184 F CA -0.644 57.428 58.000 0.120 0.000 1.290 184 F CB -1.031 38.048 39.000 0.132 0.000 1.317 184 F HN 0.694 nan 8.300 nan 0.000 0.545 185 W N 0.061 121.427 121.300 0.110 0.000 2.861 185 W HA 0.681 5.341 4.660 0.000 0.000 0.302 185 W C -0.278 176.287 176.519 0.075 0.000 1.068 185 W CA -1.032 56.375 57.345 0.104 0.000 1.161 185 W CB -0.066 29.472 29.460 0.129 0.000 0.981 185 W HN 1.270 nan 8.180 nan 0.000 0.322 186 S N 0.418 116.154 115.700 0.061 0.000 2.707 186 S HA 0.711 5.181 4.470 0.000 0.000 0.276 186 S C 1.362 175.987 174.600 0.041 0.000 1.179 186 S CA 0.709 58.936 58.200 0.046 0.000 0.992 186 S CB 0.670 63.893 63.200 0.038 0.000 1.030 186 S HN 2.025 nan 8.310 nan 0.000 0.554 187 E N -0.728 119.491 120.200 0.032 0.000 2.273 187 E HA 0.006 4.356 4.350 0.000 0.000 0.198 187 E C 1.259 177.875 176.600 0.026 0.000 1.002 187 E CA 1.907 58.323 56.400 0.026 0.000 0.828 187 E CB -1.742 27.970 29.700 0.021 0.000 0.747 187 E HN 0.960 nan 8.360 nan 0.000 0.491 188 D N -1.257 119.161 120.400 0.029 0.000 2.325 188 D HA 0.449 5.089 4.640 0.000 0.000 0.234 188 D C 1.473 177.794 176.300 0.035 0.000 1.122 188 D CA 1.143 55.159 54.000 0.028 0.000 0.850 188 D CB -0.506 40.309 40.800 0.025 0.000 0.921 188 D HN 0.686 nan 8.370 nan 0.000 0.513 189 E N -1.359 118.867 120.200 0.043 0.000 2.414 189 E HA 0.353 4.703 4.350 0.000 0.000 0.208 189 E C 1.892 178.529 176.600 0.062 0.000 0.820 189 E CA 0.921 57.357 56.400 0.059 0.000 1.143 189 E CB -0.662 29.084 29.700 0.077 0.000 1.150 189 E HN 0.624 nan 8.360 nan 0.000 0.540 190 E N 0.480 120.707 120.200 0.044 0.000 2.358 190 E HA 0.129 4.479 4.350 0.000 0.000 0.195 190 E C 2.174 178.786 176.600 0.020 0.000 1.010 190 E CA 1.637 58.052 56.400 0.026 0.000 0.856 190 E CB -0.827 28.878 29.700 0.008 0.000 0.795 190 E HN 0.660 nan 8.360 nan 0.000 0.504 191 K N -0.301 120.113 120.400 0.024 0.000 2.276 191 K HA 0.237 4.557 4.320 0.000 0.000 0.198 191 K C 1.959 178.572 176.600 0.023 0.000 1.052 191 K CA 1.170 57.469 56.287 0.019 0.000 0.984 191 K CB -0.995 31.516 32.500 0.018 0.000 0.836 191 K HN 0.558 nan 8.250 nan 0.000 0.490 192 D N -0.364 120.054 120.400 0.029 0.000 2.338 192 D HA 0.466 5.106 4.640 0.000 0.000 0.239 192 D C 1.425 177.745 176.300 0.032 0.000 1.095 192 D CA 1.164 55.181 54.000 0.028 0.000 0.888 192 D CB -0.572 40.246 40.800 0.031 0.000 0.899 192 D HN 0.611 nan 8.370 nan 0.000 0.525 193 L N -2.330 118.915 121.223 0.036 0.000 2.854 193 L HA 0.677 5.017 4.340 0.000 0.000 0.249 193 L C 2.722 179.602 176.870 0.018 0.000 1.091 193 L CA 0.939 55.804 54.840 0.042 0.000 0.935 193 L CB -0.754 41.358 42.059 0.088 0.000 1.367 193 L HN 0.662 nan 8.230 nan 0.000 0.524 194 L N -0.365 120.865 121.223 0.011 0.000 2.395 194 L HA 0.214 4.554 4.340 0.000 0.000 0.218 194 L C 2.266 179.141 176.870 0.008 0.000 1.130 194 L CA 2.459 57.298 54.840 -0.001 0.000 0.826 194 L CB -2.456 39.604 42.059 0.002 0.000 0.941 194 L HN 0.848 nan 8.230 nan 0.000 0.451 195 N N -0.548 118.159 118.700 0.012 0.000 2.402 195 N HA 0.286 5.026 4.740 0.000 0.000 0.174 195 N C 1.903 177.420 175.510 0.012 0.000 1.027 195 N CA 1.783 54.842 53.050 0.015 0.000 0.891 195 N CB -0.319 38.177 38.487 0.015 0.000 1.016 195 N HN 0.975 nan 8.380 nan 0.000 0.439 196 L N -0.505 120.723 121.223 0.008 0.000 2.509 196 L HA 0.710 5.050 4.340 0.000 0.000 0.222 196 L C 2.777 179.644 176.870 -0.005 0.000 1.123 196 L CA 1.518 56.359 54.840 0.002 0.000 0.856 196 L CB -1.505 40.554 42.059 -0.001 0.000 0.985 196 L HN 0.773 nan 8.230 nan 0.000 0.456 197 L N -2.069 119.147 121.223 -0.011 0.000 2.590 197 L HA 0.464 4.804 4.340 0.000 0.000 0.227 197 L C 1.919 178.772 176.870 -0.027 0.000 1.099 197 L CA 1.810 56.626 54.840 -0.040 0.000 0.872 197 L CB -1.372 40.643 42.059 -0.072 0.000 1.088 197 L HN 0.645 nan 8.230 nan 0.000 0.479 198 D N -1.796 118.613 120.400 0.015 0.000 2.423 198 D HA 0.380 5.020 4.640 0.000 0.000 0.208 198 D C 2.054 178.390 176.300 0.059 0.000 1.068 198 D CA 1.332 55.370 54.000 0.064 0.000 0.860 198 D CB 0.222 41.060 40.800 0.063 0.000 0.992 198 D HN 0.729 nan 8.370 nan 0.000 0.504 199 S N -0.837 114.884 115.700 0.034 0.000 2.492 199 S HA 0.500 4.970 4.470 0.000 0.000 0.218 199 S C 2.102 176.717 174.600 0.025 0.000 1.016 199 S CA 1.158 59.374 58.200 0.028 0.000 0.916 199 S CB -0.168 63.042 63.200 0.017 0.000 0.791 199 S HN 1.131 nan 8.310 nan 0.000 0.513 200 L N 0.193 121.429 121.223 0.022 0.000 2.515 200 L HA 0.468 4.808 4.340 0.000 0.000 0.223 200 L C 2.110 179.000 176.870 0.032 0.000 1.079 200 L CA 1.303 56.153 54.840 0.017 0.000 0.857 200 L CB -2.137 39.923 42.059 0.002 0.000 1.050 200 L HN 0.694 nan 8.230 nan 0.000 0.476 201 N N 0.200 118.933 118.700 0.054 0.000 2.457 201 N HA 0.168 4.908 4.740 0.000 0.000 0.180 201 N C 1.273 176.862 175.510 0.131 0.000 1.050 201 N CA 1.454 54.569 53.050 0.108 0.000 0.906 201 N CB -0.519 38.064 38.487 0.159 0.000 0.968 201 N HN 0.861 nan 8.380 nan 0.000 0.445 202 D N -2.004 118.451 120.400 0.091 0.000 2.593 202 D HA 0.560 5.200 4.640 0.000 0.000 0.241 202 D C 1.393 177.716 176.300 0.038 0.000 1.257 202 D CA 0.731 54.769 54.000 0.063 0.000 0.828 202 D CB -0.482 40.353 40.800 0.059 0.000 1.049 202 D HN 0.804 nan 8.370 nan 0.000 0.490 203 R N -0.631 119.890 120.500 0.035 0.000 2.622 203 R HA 0.734 5.074 4.340 0.000 0.000 0.180 203 R C 1.446 177.757 176.300 0.019 0.000 0.813 203 R CA 0.934 57.047 56.100 0.022 0.000 1.049 203 R CB 0.385 30.695 30.300 0.018 0.000 1.438 203 R HN 1.412 nan 8.270 nan 0.000 0.636 204 G N -0.804 108.009 108.800 0.022 0.000 3.069 204 G HA2 0.547 4.507 3.960 0.000 0.000 0.235 204 G HA3 0.547 4.507 3.960 0.000 0.000 0.235 204 G C -0.481 174.429 174.900 0.016 0.000 3.841 204 G CA 0.340 45.451 45.100 0.018 0.000 0.498 204 G HN 1.628 nan 8.290 nan 0.000 0.354 205 I N -2.097 118.486 120.570 0.023 0.000 2.897 205 I HA 0.992 5.162 4.170 0.000 0.000 0.299 205 I C -0.118 176.016 176.117 0.028 0.000 1.527 205 I CA -0.518 60.793 61.300 0.018 0.000 0.979 205 I CB 0.702 38.707 38.000 0.009 0.000 1.360 205 I HN 1.244 nan 8.210 nan 0.000 0.495 206 K N 0.970 121.383 120.400 0.022 0.000 2.109 206 K HA 1.126 5.446 4.320 0.000 0.000 0.243 206 K C -0.437 176.170 176.600 0.012 0.000 1.006 206 K CA 0.064 56.367 56.287 0.028 0.000 0.917 206 K CB 1.052 33.566 32.500 0.023 0.000 1.081 206 K HN 2.570 nan 8.250 nan 0.000 0.468 207 F N -1.104 118.851 119.950 0.008 0.000 2.608 207 F HA 0.761 5.288 4.527 0.000 0.000 0.309 207 F C 0.292 176.071 175.800 -0.036 0.000 1.103 207 F CA -0.781 57.197 58.000 -0.036 0.000 0.954 207 F CB 1.751 40.687 39.000 -0.107 0.000 1.267 207 F HN 1.154 nan 8.300 nan 0.000 0.444 208 G N 0.218 108.995 108.800 -0.039 0.000 2.684 208 G HA2 0.870 4.830 3.960 0.000 0.000 0.289 208 G HA3 0.870 4.830 3.960 0.000 0.000 0.289 208 G C -1.488 173.395 174.900 -0.028 0.000 1.416 208 G CA 0.294 45.378 45.100 -0.028 0.000 1.235 208 G HN 2.560 nan 8.290 nan 0.000 0.576 209 L N -0.375 120.819 121.223 -0.048 0.000 2.409 209 L HA 1.060 5.400 4.340 0.000 0.000 0.262 209 L C 0.408 177.235 176.870 -0.071 0.000 0.992 209 L CA -0.448 54.361 54.840 -0.051 0.000 0.817 209 L CB 1.181 43.194 42.059 -0.077 0.000 1.350 209 L HN 1.613 nan 8.230 nan 0.000 0.411 210 S N 0.331 115.982 115.700 -0.082 0.000 2.578 210 S HA 1.107 5.577 4.470 0.000 0.000 0.301 210 S C 0.130 174.517 174.600 -0.355 0.000 1.091 210 S CA -0.087 58.058 58.200 -0.093 0.000 1.032 210 S CB 1.025 64.257 63.200 0.054 0.000 1.064 210 S HN 2.753 nan 8.310 nan 0.000 0.508 211 N N -1.527 116.944 118.700 -0.382 0.000 5.380 211 N HA 0.652 5.392 4.740 0.000 0.000 0.166 211 N C -0.920 174.446 175.510 -0.240 0.000 1.036 211 N CA -0.227 52.391 53.050 -0.721 0.000 1.032 211 N CB -0.528 37.491 38.487 -0.780 0.000 1.546 211 N HN 2.047 nan 8.380 nan 0.000 0.732 212 V N -0.270 119.584 119.914 -0.100 0.000 2.850 212 V HA 0.974 5.094 4.120 0.000 0.000 0.315 212 V C 1.876 177.972 176.094 0.003 0.000 1.064 212 V CA -0.016 62.284 62.300 -0.000 0.000 0.979 212 V CB 1.333 33.198 31.823 0.070 0.000 1.039 212 V HN 2.269 nan 8.190 nan 0.000 0.452 213 L N 1.257 122.489 121.223 0.015 0.000 2.592 213 L HA 0.800 5.140 4.340 0.000 0.000 0.227 213 L C 0.747 177.639 176.870 0.037 0.000 1.127 213 L CA 1.616 56.466 54.840 0.016 0.000 0.884 213 L CB -1.460 40.604 42.059 0.009 0.000 1.065 213 L HN 1.848 nan 8.230 nan 0.000 0.457 214 E N -1.088 119.152 120.200 0.066 0.000 2.830 214 E HA 0.489 4.839 4.350 0.000 0.000 0.333 214 E C -1.202 175.483 176.600 0.142 0.000 0.974 214 E CA -0.080 56.368 56.400 0.079 0.000 0.819 214 E CB -0.449 29.279 29.700 0.047 0.000 1.293 214 E HN 1.177 nan 8.360 nan 0.000 0.419 215 H N -0.238 118.847 119.070 0.025 0.000 3.013 215 H HA 0.589 5.145 4.556 0.000 0.000 0.326 215 H C 0.384 175.721 175.328 0.016 0.000 0.973 215 H CA 1.544 57.607 56.048 0.025 0.000 1.369 215 H CB 0.452 30.237 29.762 0.039 0.000 1.598 215 H HN 2.124 nan 8.280 nan 0.000 0.518 216 H N 2.122 121.044 119.070 -0.248 0.000 2.592 216 H HA -0.081 4.475 4.556 0.000 0.000 0.323 216 H C 1.712 176.941 175.328 -0.166 0.000 1.117 216 H CA 1.703 57.592 56.048 -0.265 0.000 1.120 216 H CB -2.132 27.352 29.762 -0.464 0.000 1.561 216 H HN 2.048 nan 8.280 nan 0.000 0.409 217 G N -2.512 106.240 108.800 -0.081 0.000 2.358 217 G HA2 0.236 4.196 3.960 0.000 0.000 0.224 217 G HA3 0.236 4.196 3.960 0.000 0.000 0.224 217 G C 0.949 175.833 174.900 -0.027 0.000 1.073 217 G CA 1.454 46.525 45.100 -0.049 0.000 0.635 217 G HN 2.284 nan 8.290 nan 0.000 0.509 218 K N 0.792 121.175 120.400 -0.028 0.000 2.349 218 K HA 0.757 5.077 4.320 0.000 0.000 0.288 218 K C 0.004 176.625 176.600 0.035 0.000 1.058 218 K CA 1.238 57.531 56.287 0.010 0.000 0.953 218 K CB 0.204 32.722 32.500 0.029 0.000 0.997 218 K HN 1.919 nan 8.250 nan 0.000 0.477 219 E N 0.488 120.704 120.200 0.027 0.000 2.216 219 E HA 0.518 4.868 4.350 0.000 0.000 0.260 219 E C -0.056 176.558 176.600 0.023 0.000 0.880 219 E CA -0.305 56.112 56.400 0.028 0.000 0.765 219 E CB 0.384 30.096 29.700 0.019 0.000 1.174 219 E HN 1.148 nan 8.360 nan 0.000 0.417 220 N N 1.503 120.217 118.700 0.023 0.000 2.508 220 N HA 0.457 5.197 4.740 0.000 0.000 0.253 220 N C 1.272 176.786 175.510 0.005 0.000 1.145 220 N CA 0.288 53.345 53.050 0.012 0.000 0.973 220 N CB -0.122 38.366 38.487 0.002 0.000 1.305 220 N HN 0.933 nan 8.380 nan 0.000 0.506 221 T N -0.291 114.267 114.554 0.007 0.000 2.867 221 T HA 0.205 4.555 4.350 0.000 0.000 0.268 221 T C 2.354 177.057 174.700 0.004 0.000 1.057 221 T CA 1.956 64.060 62.100 0.006 0.000 1.136 221 T CB -0.462 68.410 68.868 0.007 0.000 0.874 221 T HN 1.096 nan 8.240 nan 0.000 0.466 222 L N 0.351 121.576 121.223 0.003 0.000 2.749 222 L HA 0.718 5.058 4.340 0.000 0.000 0.245 222 L C 2.671 179.539 176.870 -0.003 0.000 1.156 222 L CA 1.566 56.407 54.840 0.002 0.000 0.890 222 L CB -1.919 40.142 42.059 0.003 0.000 1.036 222 L HN 0.769 nan 8.230 nan 0.000 0.441 223 L N -2.565 118.654 121.223 -0.006 0.000 2.730 223 L HA 0.556 4.896 4.340 0.000 0.000 0.236 223 L C 2.586 179.453 176.870 -0.005 0.000 1.061 223 L CA 1.159 55.991 54.840 -0.014 0.000 0.898 223 L CB -1.133 40.906 42.059 -0.034 0.000 1.270 223 L HN 0.507 nan 8.230 nan 0.000 0.500 224 K N 0.881 121.281 120.400 0.000 0.000 2.632 224 K HA 0.446 4.766 4.320 0.000 0.000 0.196 224 K C 1.466 178.073 176.600 0.012 0.000 1.023 224 K CA 1.559 57.849 56.287 0.006 0.000 1.098 224 K CB -1.336 31.168 32.500 0.007 0.000 0.862 224 K HN 1.036 nan 8.250 nan 0.000 0.504 225 E N -2.574 117.634 120.200 0.014 0.000 2.391 225 E HA 0.243 4.593 4.350 0.000 0.000 0.206 225 E C 1.787 178.404 176.600 0.029 0.000 0.851 225 E CA 0.603 57.014 56.400 0.018 0.000 1.059 225 E CB -0.474 29.235 29.700 0.015 0.000 1.065 225 E HN 1.094 nan 8.360 nan 0.000 0.512 226 W N 0.358 121.677 121.300 0.032 0.000 3.239 226 W HA 0.718 5.378 4.660 0.000 0.000 0.348 226 W C 1.973 178.537 176.519 0.076 0.000 1.183 226 W CA 0.944 58.322 57.345 0.055 0.000 1.819 226 W CB -0.417 29.068 29.460 0.043 0.000 1.091 226 W HN 0.620 nan 8.180 nan 0.000 0.629 227 S N 0.233 115.965 115.700 0.054 0.000 2.556 227 S HA 0.365 4.835 4.470 0.000 0.000 0.216 227 S C 1.664 176.311 174.600 0.079 0.000 0.970 227 S CA 1.207 59.441 58.200 0.057 0.000 0.912 227 S CB -0.204 63.006 63.200 0.018 0.000 0.790 227 S HN 0.583 nan 8.310 nan 0.000 0.504 228 K N 0.474 120.918 120.400 0.073 0.000 2.353 228 K HA 0.522 4.842 4.320 0.000 0.000 0.195 228 K C 2.011 178.643 176.600 0.052 0.000 1.031 228 K CA 0.970 57.289 56.287 0.053 0.000 1.079 228 K CB -1.144 31.373 32.500 0.029 0.000 0.857 228 K HN 0.535 nan 8.250 nan 0.000 0.535 229 K N -0.184 120.277 120.400 0.102 0.000 2.148 229 K HA 0.142 4.462 4.320 0.000 0.000 0.204 229 K C 1.131 177.655 176.600 -0.127 0.000 1.050 229 K CA 1.377 57.684 56.287 0.034 0.000 0.942 229 K CB -0.480 32.127 32.500 0.178 0.000 0.724 229 K HN 0.612 nan 8.250 nan 0.000 0.446 230 Y N -1.614 118.684 120.300 -0.003 0.000 3.175 230 Y HA 0.471 5.021 4.550 0.000 0.000 0.313 230 Y C 1.256 177.154 175.900 -0.003 0.000 1.525 230 Y CA -0.626 57.472 58.100 -0.003 0.000 0.992 230 Y CB 0.138 38.596 38.460 -0.003 0.000 1.347 230 Y HN 0.275 nan 8.280 nan 0.000 0.691 231 N N -0.936 117.879 118.700 0.193 0.000 2.478 231 N HA 0.870 5.610 4.740 0.000 0.000 0.275 231 N C -0.956 174.597 175.510 0.072 0.000 1.221 231 N CA 0.127 53.234 53.050 0.095 0.000 0.979 231 N CB 0.787 39.318 38.487 0.073 0.000 1.202 231 N HN 1.070 nan 8.380 nan 0.000 0.564 232 V N -3.360 116.580 119.914 0.044 0.000 3.098 232 V HA 0.909 5.029 4.120 0.000 0.000 0.294 232 V C -0.357 175.750 176.094 0.021 0.000 1.351 232 V CA -0.407 61.910 62.300 0.028 0.000 0.999 232 V CB 1.006 32.843 31.823 0.024 0.000 1.104 232 V HN 1.394 nan 8.190 nan 0.000 0.438 233 K N 0.650 121.059 120.400 0.016 0.000 2.543 233 K HA 0.905 5.225 4.320 0.000 0.000 0.255 233 K C -0.398 176.211 176.600 0.014 0.000 0.934 233 K CA 0.107 56.403 56.287 0.015 0.000 0.810 233 K CB 0.545 33.054 32.500 0.016 0.000 1.315 233 K HN 2.793 nan 8.250 nan 0.000 0.433 234 H N -0.305 118.773 119.070 0.014 0.000 2.548 234 H HA 0.890 5.446 4.556 0.000 0.000 0.331 234 H C 0.491 175.828 175.328 0.015 0.000 1.093 234 H CA 0.103 56.160 56.048 0.015 0.000 1.367 234 H CB 0.883 30.654 29.762 0.015 0.000 1.455 234 H HN 1.687 nan 8.280 nan 0.000 0.519 253 D N 0.714 121.162 120.400 0.079 0.000 2.414 253 D HA 0.747 5.387 4.640 0.000 0.000 0.232 253 D C -0.107 176.221 176.300 0.047 0.000 1.070 253 D CA 0.394 54.425 54.000 0.051 0.000 0.839 253 D CB 0.788 41.611 40.800 0.039 0.000 1.079 253 D HN 1.137 nan 8.370 nan 0.000 0.521 254 E N -0.449 119.774 120.200 0.038 0.000 2.158 254 E HA 0.856 5.206 4.350 0.000 0.000 0.271 254 E C -0.148 176.471 176.600 0.032 0.000 0.911 254 E CA -0.015 56.410 56.400 0.040 0.000 0.767 254 E CB 1.250 30.971 29.700 0.035 0.000 1.120 254 E HN 2.048 nan 8.360 nan 0.000 0.405 255 V N -1.744 118.187 119.914 0.028 0.000 3.153 255 V HA 0.932 5.052 4.120 0.000 0.000 0.306 255 V C -0.355 175.741 176.094 0.004 0.000 1.550 255 V CA -0.313 61.997 62.300 0.017 0.000 1.027 255 V CB 0.473 32.303 31.823 0.011 0.000 1.071 255 V HN 1.969 nan 8.190 nan 0.000 0.475 256 Y N -1.582 118.717 120.300 -0.001 0.000 2.644 256 Y HA 0.988 5.538 4.550 0.000 0.000 0.338 256 Y C -0.119 175.774 175.900 -0.012 0.000 1.119 256 Y CA -0.628 57.462 58.100 -0.017 0.000 1.060 256 Y CB 0.932 39.389 38.460 -0.005 0.000 1.294 256 Y HN 2.466 nan 8.280 nan 0.000 0.472 257 I N -0.157 120.398 120.570 -0.024 0.000 2.437 257 I HA 0.898 5.068 4.170 0.000 0.000 0.298 257 I C -0.227 175.890 176.117 -0.000 0.000 0.984 257 I CA -1.263 60.029 61.300 -0.013 0.000 1.214 257 I CB 0.125 38.097 38.000 -0.048 0.000 1.365 257 I HN 2.081 nan 8.210 nan 0.000 0.469 258 F N 3.180 123.151 119.950 0.036 0.000 2.493 258 F HA 0.876 5.403 4.527 0.000 0.000 0.329 258 F C -0.055 175.808 175.800 0.106 0.000 1.126 258 F CA -0.480 57.550 58.000 0.049 0.000 0.937 258 F CB 0.192 39.216 39.000 0.041 0.000 1.146 258 F HN 1.419 nan 8.300 nan 0.000 0.442 259 N N 0.000 118.769 118.700 0.115 0.000 1.763 259 N HA 0.000 4.740 4.740 0.000 0.000 0.220 259 N CA 0.000 53.177 53.050 0.211 0.000 0.885 259 N CB 0.000 38.659 38.487 0.287 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667