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 1qne_1_A DATA FIRST_RESID 12 DATA SEQUENCE VDLSKHPSGI VPTLQNIVST VNLDCKLDLK AIALQARNAE YNPKRFAAVI DATA SEQUENCE MRIREPKTTA LIFASGKMVC TGAKSEDFSK MAARKYARIV QKLGFPAKFK DATA SEQUENCE DFKIQNIVGS CDVKFPIRLE GLAYSHAAFS SYEPELFPGL IYRMKVPKIV DATA SEQUENCE LLIFVSGKIV ITGAKMRDET YKAFENIYPV LSEFRKI 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.093 176.094 -0.002 0.000 1.182 12 V CA 0.000 62.273 62.300 -0.044 0.000 1.235 12 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 13 D N 3.587 124.007 120.400 0.033 0.000 2.367 13 D HA 0.144 4.784 4.640 -0.000 0.000 0.255 13 D C 1.106 177.439 176.300 0.054 0.000 1.300 13 D CA -0.187 53.841 54.000 0.046 0.000 0.959 13 D CB 0.733 41.566 40.800 0.056 0.000 1.064 13 D HN 0.465 nan 8.370 nan 0.000 0.509 14 L N 3.229 124.467 121.223 0.025 0.000 2.447 14 L HA -0.136 4.204 4.340 -0.000 0.000 0.225 14 L C 1.780 178.652 176.870 0.003 0.000 1.148 14 L CA 1.256 56.106 54.840 0.017 0.000 0.808 14 L CB -0.868 41.195 42.059 0.006 0.000 0.928 14 L HN 0.490 nan 8.230 nan 0.000 0.448 15 S N -1.153 114.545 115.700 -0.004 0.000 2.446 15 S HA -0.088 4.382 4.470 -0.000 0.000 0.225 15 S C 1.930 176.493 174.600 -0.062 0.000 1.016 15 S CA 0.616 58.802 58.200 -0.023 0.000 0.943 15 S CB 0.228 63.419 63.200 -0.015 0.000 0.786 15 S HN 0.283 nan 8.310 nan 0.000 0.508 16 K N 0.316 120.651 120.400 -0.109 0.000 2.335 16 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 16 K C -0.292 176.009 176.600 -0.497 0.000 1.058 16 K CA 0.567 56.684 56.287 -0.282 0.000 0.988 16 K CB 0.125 32.427 32.500 -0.329 0.000 0.880 16 K HN 0.407 nan 8.250 nan 0.000 0.513 17 H N 0.809 119.842 119.070 -0.062 0.000 2.423 17 H HA 0.237 4.793 4.556 -0.000 0.000 0.237 17 H C -2.162 173.127 175.328 -0.065 0.000 1.391 17 H CA -1.780 54.222 56.048 -0.075 0.000 1.453 17 H CB 1.616 31.297 29.762 -0.136 0.000 1.484 17 H HN -0.047 nan 8.280 nan 0.000 0.505 18 P HA -0.206 nan 4.420 nan 0.000 0.217 18 P C 1.822 179.092 177.300 -0.049 0.000 1.148 18 P CA 1.691 64.782 63.100 -0.016 0.000 0.834 18 P CB 0.343 32.033 31.700 -0.017 0.000 0.783 19 S N -1.973 113.655 115.700 -0.120 0.000 2.447 19 S HA 0.043 4.512 4.470 -0.000 0.000 0.233 19 S C 1.816 176.293 174.600 -0.205 0.000 1.006 19 S CA 0.898 58.885 58.200 -0.355 0.000 0.957 19 S CB -1.503 61.281 63.200 -0.693 0.000 0.773 19 S HN 0.304 nan 8.310 nan 0.000 0.507 20 G N 0.707 109.464 108.800 -0.072 0.000 2.148 20 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 20 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 20 G C -0.093 174.759 174.900 -0.081 0.000 0.981 20 G CA 0.381 45.452 45.100 -0.049 0.000 0.670 20 G HN 0.612 nan 8.290 nan 0.000 0.528 21 I N 0.283 120.802 120.570 -0.084 0.000 2.465 21 I HA 0.523 4.693 4.170 -0.000 0.000 0.291 21 I C -0.102 175.835 176.117 -0.300 0.000 1.014 21 I CA -1.264 59.945 61.300 -0.153 0.000 1.093 21 I CB 2.374 40.323 38.000 -0.084 0.000 1.267 21 I HN -0.117 nan 8.210 nan 0.000 0.431 22 V N 7.157 126.801 119.914 -0.450 0.000 2.357 22 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 22 V C -2.193 173.632 176.094 -0.449 0.000 1.018 22 V CA -1.828 60.083 62.300 -0.649 0.000 0.841 22 V CB 1.201 32.564 31.823 -0.766 0.000 0.991 22 V HN 0.564 nan 8.190 nan 0.000 0.437 23 P HA 0.089 nan 4.420 nan 0.000 0.264 23 P C -0.005 177.258 177.300 -0.061 0.000 1.183 23 P CA 0.356 63.318 63.100 -0.229 0.000 0.763 23 P CB 0.251 31.929 31.700 -0.036 0.000 0.807 24 T N 4.176 118.690 114.554 -0.067 0.000 2.780 24 T HA 0.281 4.630 4.350 -0.000 0.000 0.294 24 T C 0.387 175.104 174.700 0.027 0.000 0.949 24 T CA -0.440 61.651 62.100 -0.015 0.000 1.074 24 T CB 0.072 68.920 68.868 -0.033 0.000 0.910 24 T HN 0.166 nan 8.240 nan 0.000 0.501 25 L N 3.738 124.996 121.223 0.059 0.000 2.367 25 L HA 0.212 4.552 4.340 -0.000 0.000 0.275 25 L C 1.336 178.239 176.870 0.055 0.000 1.129 25 L CA -0.296 54.581 54.840 0.062 0.000 0.839 25 L CB 0.624 42.728 42.059 0.075 0.000 1.133 25 L HN 0.654 nan 8.230 nan 0.000 0.453 26 Q N 1.684 121.512 119.800 0.047 0.000 2.369 26 Q HA 0.193 4.533 4.340 -0.000 0.000 0.254 26 Q C -0.237 175.789 176.000 0.044 0.000 0.858 26 Q CA 0.216 56.042 55.803 0.039 0.000 0.961 26 Q CB 0.913 29.667 28.738 0.028 0.000 1.119 26 Q HN 0.672 nan 8.270 nan 0.000 0.538 27 N N 0.021 118.751 118.700 0.050 0.000 2.431 27 N HA 0.315 5.055 4.740 -0.000 0.000 0.275 27 N C -1.900 173.645 175.510 0.058 0.000 1.091 27 N CA -0.264 52.817 53.050 0.052 0.000 0.922 27 N CB 1.410 39.920 38.487 0.038 0.000 1.666 27 N HN -0.190 nan 8.380 nan 0.000 0.484 28 I N 2.539 123.153 120.570 0.074 0.000 2.498 28 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 28 I C -0.628 175.532 176.117 0.071 0.000 1.032 28 I CA -0.877 60.470 61.300 0.079 0.000 1.073 28 I CB 1.618 39.691 38.000 0.122 0.000 1.251 28 I HN 0.258 nan 8.210 nan 0.000 0.426 29 V N 5.115 125.053 119.914 0.041 0.000 2.448 29 V HA 0.614 4.734 4.120 -0.000 0.000 0.295 29 V C 0.112 176.196 176.094 -0.017 0.000 1.025 29 V CA -0.342 61.972 62.300 0.023 0.000 0.859 29 V CB 1.860 33.686 31.823 0.005 0.000 0.988 29 V HN 0.958 nan 8.190 nan 0.000 0.431 30 S N 2.854 118.541 115.700 -0.023 0.000 2.632 30 S HA 0.941 5.410 4.470 -0.000 0.000 0.289 30 S C -0.450 174.056 174.600 -0.157 0.000 1.115 30 S CA -0.553 57.543 58.200 -0.173 0.000 0.889 30 S CB 2.457 65.529 63.200 -0.212 0.000 1.116 30 S HN 0.875 nan 8.310 nan 0.000 0.486 31 T N -1.904 112.470 114.554 -0.300 0.000 2.906 31 T HA 0.832 5.182 4.350 -0.000 0.000 0.295 31 T C -0.913 173.638 174.700 -0.249 0.000 1.075 31 T CA -0.808 61.182 62.100 -0.183 0.000 1.005 31 T CB 1.346 70.121 68.868 -0.154 0.000 1.136 31 T HN 1.440 nan 8.240 nan 0.000 0.498 32 V N 0.905 120.731 119.914 -0.147 0.000 3.120 32 V HA 0.661 4.780 4.120 -0.000 0.000 0.303 32 V C -1.747 174.258 176.094 -0.149 0.000 1.238 32 V CA -0.942 61.226 62.300 -0.220 0.000 1.008 32 V CB 2.398 33.963 31.823 -0.431 0.000 1.064 32 V HN 1.078 nan 8.190 nan 0.000 0.434 33 N N 4.280 122.885 118.700 -0.158 0.000 2.457 33 N HA 0.412 5.152 4.740 -0.000 0.000 0.250 33 N C 0.571 176.052 175.510 -0.049 0.000 0.982 33 N CA -0.338 52.665 53.050 -0.079 0.000 0.941 33 N CB 1.304 39.754 38.487 -0.062 0.000 1.120 33 N HN 0.727 nan 8.380 nan 0.000 0.505 34 L N 1.461 122.680 121.223 -0.005 0.000 2.478 34 L HA 0.037 4.377 4.340 -0.000 0.000 0.223 34 L C 0.197 177.095 176.870 0.046 0.000 1.140 34 L CA 0.222 55.088 54.840 0.044 0.000 0.842 34 L CB -0.378 41.711 42.059 0.050 0.000 0.953 34 L HN 0.567 nan 8.230 nan 0.000 0.452 35 D N 0.492 120.905 120.400 0.022 0.000 2.705 35 D HA -0.191 4.449 4.640 -0.000 0.000 0.240 35 D C -0.598 175.725 176.300 0.039 0.000 1.137 35 D CA 0.816 54.832 54.000 0.027 0.000 0.677 35 D CB -0.829 39.992 40.800 0.036 0.000 1.049 35 D HN 0.524 nan 8.370 nan 0.000 0.427 36 C N -1.181 118.137 119.300 0.031 0.000 3.249 36 C HA 0.559 5.019 4.460 -0.000 0.000 0.358 36 C C -0.681 174.319 174.990 0.018 0.000 1.187 36 C CA -1.490 57.556 59.018 0.047 0.000 1.170 36 C CB 1.363 29.157 27.740 0.089 0.000 1.478 36 C HN 0.106 nan 8.230 nan 0.000 0.508 37 K N 1.693 122.112 120.400 0.032 0.000 2.270 37 K HA 0.707 5.027 4.320 -0.000 0.000 0.276 37 K C -0.457 176.107 176.600 -0.061 0.000 1.023 37 K CA -0.034 56.252 56.287 -0.001 0.000 0.955 37 K CB 0.724 33.242 32.500 0.029 0.000 0.975 37 K HN 0.766 nan 8.250 nan 0.000 0.471 38 L N 1.155 122.262 121.223 -0.193 0.000 2.354 38 L HA 0.305 4.645 4.340 -0.000 0.000 0.269 38 L C 0.034 176.725 176.870 -0.298 0.000 1.005 38 L CA -1.002 53.531 54.840 -0.512 0.000 0.819 38 L CB 1.772 43.463 42.059 -0.614 0.000 1.311 38 L HN 0.445 nan 8.230 nan 0.000 0.423 39 D N 2.126 122.366 120.400 -0.266 0.000 2.443 39 D HA 0.260 4.900 4.640 -0.000 0.000 0.221 39 D C 0.814 177.017 176.300 -0.161 0.000 1.097 39 D CA -0.207 53.773 54.000 -0.033 0.000 0.865 39 D CB 1.305 42.230 40.800 0.209 0.000 1.034 39 D HN 0.434 nan 8.370 nan 0.000 0.511 40 L N 3.042 124.092 121.223 -0.289 0.000 2.083 40 L HA -0.155 4.184 4.340 -0.000 0.000 0.209 40 L C 2.232 178.797 176.870 -0.508 0.000 1.083 40 L CA 0.828 55.330 54.840 -0.564 0.000 0.752 40 L CB -0.288 41.194 42.059 -0.962 0.000 0.899 40 L HN 0.266 nan 8.230 nan 0.000 0.433 41 K N 0.926 121.199 120.400 -0.212 0.000 2.057 41 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 41 K C 2.053 178.675 176.600 0.037 0.000 1.049 41 K CA 1.629 57.940 56.287 0.039 0.000 0.931 41 K CB -0.389 32.198 32.500 0.145 0.000 0.714 41 K HN 0.194 nan 8.250 nan 0.000 0.440 42 A N 0.570 123.418 122.820 0.047 0.000 1.933 42 A HA -0.080 4.239 4.320 -0.000 0.000 0.218 42 A C 2.259 179.896 177.584 0.088 0.000 1.175 42 A CA 1.613 53.704 52.037 0.089 0.000 0.628 42 A CB -0.632 18.460 19.000 0.154 0.000 0.814 42 A HN 0.349 nan 8.150 nan 0.000 0.444 43 I N -0.343 120.256 120.570 0.048 0.000 2.252 43 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 43 I C 2.920 179.041 176.117 0.007 0.000 1.102 43 I CA 1.074 62.389 61.300 0.026 0.000 1.385 43 I CB -0.329 37.616 38.000 -0.092 0.000 1.064 43 I HN 0.349 nan 8.210 nan 0.000 0.414 44 A N 0.666 123.473 122.820 -0.021 0.000 2.015 44 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 44 A C 2.280 179.900 177.584 0.061 0.000 1.163 44 A CA 1.216 53.276 52.037 0.039 0.000 0.646 44 A CB -0.587 18.487 19.000 0.123 0.000 0.806 44 A HN 0.386 nan 8.150 nan 0.000 0.448 45 L N -1.444 119.815 121.223 0.060 0.000 2.095 45 L HA -0.149 4.191 4.340 -0.000 0.000 0.204 45 L C 2.818 179.717 176.870 0.047 0.000 1.080 45 L CA 1.207 56.080 54.840 0.056 0.000 0.759 45 L CB -0.479 41.614 42.059 0.056 0.000 0.914 45 L HN 0.460 nan 8.230 nan 0.000 0.439 46 Q N 0.068 119.898 119.800 0.051 0.000 2.123 46 Q HA 0.107 4.447 4.340 -0.000 0.000 0.196 46 Q C 0.898 176.926 176.000 0.047 0.000 0.958 46 Q CA 0.490 56.322 55.803 0.048 0.000 0.841 46 Q CB 0.106 28.878 28.738 0.057 0.000 0.915 46 Q HN 0.410 nan 8.270 nan 0.000 0.455 47 A N 1.300 124.152 122.820 0.052 0.000 2.396 47 A HA 0.087 4.407 4.320 -0.000 0.000 0.279 47 A C 0.746 178.357 177.584 0.046 0.000 1.165 47 A CA -0.052 52.016 52.037 0.052 0.000 0.824 47 A CB 0.282 19.316 19.000 0.056 0.000 1.100 47 A HN 0.256 nan 8.150 nan 0.000 0.516 48 R N 2.378 122.903 120.500 0.040 0.000 2.092 48 R HA -0.084 4.255 4.340 -0.000 0.000 0.231 48 R C 0.237 176.560 176.300 0.039 0.000 1.119 48 R CA 1.724 57.845 56.100 0.035 0.000 0.970 48 R CB -0.054 30.262 30.300 0.027 0.000 0.864 48 R HN 0.886 nan 8.270 nan 0.000 0.440 49 N N -0.171 118.556 118.700 0.046 0.000 2.920 49 N HA 0.216 4.956 4.740 -0.000 0.000 0.310 49 N C -1.459 174.089 175.510 0.063 0.000 1.384 49 N CA -0.451 52.630 53.050 0.052 0.000 1.083 49 N CB 1.509 40.027 38.487 0.051 0.000 1.389 49 N HN 0.119 nan 8.380 nan 0.000 0.521 50 A N 1.579 124.431 122.820 0.053 0.000 2.398 50 A HA 0.429 4.749 4.320 -0.000 0.000 0.301 50 A C -0.759 176.857 177.584 0.053 0.000 1.041 50 A CA -0.773 51.292 52.037 0.047 0.000 0.711 50 A CB 1.076 20.098 19.000 0.038 0.000 1.240 50 A HN 0.404 nan 8.150 nan 0.000 0.420 51 E N 0.975 121.210 120.200 0.059 0.000 2.238 51 E HA 0.656 5.006 4.350 -0.000 0.000 0.267 51 E C -1.754 174.942 176.600 0.159 0.000 0.887 51 E CA -0.772 55.680 56.400 0.086 0.000 0.769 51 E CB 2.234 31.967 29.700 0.056 0.000 1.187 51 E HN 0.573 nan 8.360 nan 0.000 0.416 52 Y N 2.502 122.798 120.300 -0.006 0.000 2.332 52 Y HA 0.367 4.917 4.550 -0.000 0.000 0.325 52 Y C -1.731 174.170 175.900 0.003 0.000 1.054 52 Y CA -1.376 56.717 58.100 -0.011 0.000 1.119 52 Y CB 1.538 39.984 38.460 -0.024 0.000 1.168 52 Y HN 0.631 nan 8.280 nan 0.000 0.439 53 N N 9.155 127.714 118.700 -0.235 0.000 2.762 53 N HA 0.180 4.920 4.740 -0.000 0.000 0.252 53 N C -2.500 172.821 175.510 -0.315 0.000 1.269 53 N CA -1.291 51.586 53.050 -0.289 0.000 0.799 53 N CB 1.837 40.268 38.487 -0.093 0.000 1.173 53 N HN 0.453 nan 8.380 nan 0.000 0.516 54 P HA -0.227 nan 4.420 nan 0.000 0.216 54 P C 1.338 178.550 177.300 -0.147 0.000 1.150 54 P CA 1.161 64.051 63.100 -0.350 0.000 0.843 54 P CB 0.501 31.949 31.700 -0.420 0.000 0.787 55 K N 0.044 120.362 120.400 -0.137 0.000 2.280 55 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 55 K C 2.354 178.943 176.600 -0.018 0.000 1.047 55 K CA 1.310 57.558 56.287 -0.064 0.000 0.942 55 K CB -0.667 31.796 32.500 -0.061 0.000 0.739 55 K HN 0.210 nan 8.250 nan 0.000 0.457 56 R N -2.581 117.918 120.500 -0.001 0.000 2.142 56 R HA 0.245 4.585 4.340 -0.000 0.000 0.204 56 R C -0.519 175.904 176.300 0.205 0.000 1.059 56 R CA 0.482 56.624 56.100 0.071 0.000 1.055 56 R CB 0.424 30.756 30.300 0.052 0.000 0.976 56 R HN 0.260 nan 8.270 nan 0.000 0.483 57 F N -0.787 119.151 119.950 -0.019 0.000 2.622 57 F HA 0.435 4.962 4.527 -0.000 0.000 0.318 57 F C -1.023 174.808 175.800 0.052 0.000 1.135 57 F CA -1.118 56.899 58.000 0.030 0.000 1.015 57 F CB 1.898 40.916 39.000 0.030 0.000 1.275 57 F HN 0.000 nan 8.300 nan 0.000 0.457 58 A N 4.120 126.678 122.820 -0.436 0.000 2.728 58 A HA 0.707 5.027 4.320 -0.000 0.000 0.258 58 A C -0.016 177.476 177.584 -0.154 0.000 1.454 58 A CA 0.687 52.631 52.037 -0.155 0.000 1.146 58 A CB -1.190 17.751 19.000 -0.098 0.000 0.985 58 A HN 1.089 nan 8.150 nan 0.000 0.603 59 A N -0.827 121.907 122.820 -0.144 0.000 2.498 59 A HA 0.649 4.969 4.320 -0.000 0.000 0.298 59 A C -0.661 176.891 177.584 -0.054 0.000 1.075 59 A CA -0.433 51.369 52.037 -0.391 0.000 0.714 59 A CB 1.197 19.676 19.000 -0.869 0.000 1.299 59 A HN 0.353 nan 8.150 nan 0.000 0.407 60 V N 2.246 122.012 119.914 -0.247 0.000 2.461 60 V HA 0.253 4.373 4.120 -0.000 0.000 0.275 60 V C -0.135 175.891 176.094 -0.114 0.000 1.047 60 V CA 0.103 62.326 62.300 -0.129 0.000 0.955 60 V CB 0.920 32.597 31.823 -0.243 0.000 0.988 60 V HN 0.613 nan 8.190 nan 0.000 0.471 61 I N 6.527 127.083 120.570 -0.022 0.000 2.304 61 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 61 I C -0.016 176.086 176.117 -0.025 0.000 1.018 61 I CA 0.222 61.498 61.300 -0.040 0.000 1.260 61 I CB 0.939 38.935 38.000 -0.007 0.000 1.390 61 I HN 0.558 nan 8.210 nan 0.000 0.475 62 M N 6.963 126.530 119.600 -0.055 0.000 2.530 62 M HA 0.597 5.077 4.480 -0.000 0.000 0.307 62 M C -1.428 174.941 176.300 0.116 0.000 1.161 62 M CA -0.482 54.841 55.300 0.037 0.000 0.903 62 M CB 2.319 34.956 32.600 0.061 0.000 1.711 62 M HN 0.518 nan 8.290 nan 0.000 0.451 63 R N 4.048 124.676 120.500 0.213 0.000 2.725 63 R HA 0.752 5.092 4.340 -0.000 0.000 0.277 63 R C -1.215 175.210 176.300 0.208 0.000 0.987 63 R CA -0.833 55.417 56.100 0.250 0.000 0.901 63 R CB 2.443 32.813 30.300 0.116 0.000 1.207 63 R HN 0.817 nan 8.270 nan 0.000 0.463 64 I N -2.111 118.551 120.570 0.153 0.000 2.785 64 I HA 0.490 4.660 4.170 -0.000 0.000 0.302 64 I C 0.522 176.633 176.117 -0.010 0.000 1.069 64 I CA -1.154 60.137 61.300 -0.016 0.000 1.045 64 I CB 2.674 40.544 38.000 -0.217 0.000 1.236 64 I HN 0.488 nan 8.210 nan 0.000 0.429 65 R N 0.683 121.163 120.500 -0.035 0.000 2.119 65 R HA 0.189 4.529 4.340 -0.000 0.000 0.222 65 R C -0.299 175.964 176.300 -0.062 0.000 1.088 65 R CA 0.838 56.916 56.100 -0.036 0.000 0.984 65 R CB 0.215 30.495 30.300 -0.034 0.000 0.884 65 R HN 0.614 nan 8.270 nan 0.000 0.447 66 E N 0.055 120.207 120.200 -0.080 0.000 2.281 66 E HA 0.291 4.641 4.350 -0.000 0.000 0.266 66 E C -2.654 173.883 176.600 -0.104 0.000 0.893 66 E CA -2.287 54.051 56.400 -0.105 0.000 0.798 66 E CB 2.167 31.814 29.700 -0.088 0.000 1.245 66 E HN -0.088 nan 8.360 nan 0.000 0.410 67 P HA 0.113 nan 4.420 nan 0.000 0.275 67 P C -0.238 177.005 177.300 -0.095 0.000 1.227 67 P CA -0.344 62.650 63.100 -0.176 0.000 0.781 67 P CB 0.709 32.320 31.700 -0.149 0.000 0.906 68 K N 2.862 123.197 120.400 -0.108 0.000 2.361 68 K HA 0.183 4.503 4.320 -0.000 0.000 0.283 68 K C -0.274 176.337 176.600 0.018 0.000 1.078 68 K CA 0.516 56.780 56.287 -0.040 0.000 1.041 68 K CB -0.595 31.874 32.500 -0.051 0.000 0.932 68 K HN 0.622 nan 8.250 nan 0.000 0.462 69 T N -0.222 114.385 114.554 0.088 0.000 2.792 69 T HA 0.374 4.724 4.350 -0.000 0.000 0.303 69 T C -0.697 174.121 174.700 0.195 0.000 1.310 69 T CA -0.926 61.267 62.100 0.155 0.000 1.007 69 T CB 1.869 70.892 68.868 0.258 0.000 1.335 69 T HN 0.237 nan 8.240 nan 0.000 0.504 70 T N 1.097 115.722 114.554 0.118 0.000 2.879 70 T HA 0.778 5.128 4.350 -0.000 0.000 0.290 70 T C -0.435 174.186 174.700 -0.131 0.000 0.993 70 T CA -0.578 61.538 62.100 0.027 0.000 0.975 70 T CB 1.336 70.205 68.868 0.001 0.000 0.981 70 T HN 1.090 nan 8.240 nan 0.000 0.439 71 A N 3.360 125.945 122.820 -0.392 0.000 2.325 71 A HA 0.873 5.193 4.320 -0.000 0.000 0.333 71 A C -0.757 176.654 177.584 -0.287 0.000 1.155 71 A CA -0.745 50.977 52.037 -0.524 0.000 0.814 71 A CB 0.611 18.869 19.000 -1.236 0.000 1.206 71 A HN 0.833 nan 8.150 nan 0.000 0.482 72 L N 2.820 123.935 121.223 -0.179 0.000 2.316 72 L HA 0.473 4.812 4.340 -0.000 0.000 0.280 72 L C -1.031 175.648 176.870 -0.319 0.000 1.006 72 L CA -0.110 54.615 54.840 -0.191 0.000 0.836 72 L CB 1.134 43.228 42.059 0.059 0.000 1.221 72 L HN 0.566 nan 8.230 nan 0.000 0.418 73 I N 3.104 123.394 120.570 -0.466 0.000 2.354 73 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 73 I C -0.508 175.250 176.117 -0.598 0.000 0.989 73 I CA -0.186 60.893 61.300 -0.368 0.000 1.188 73 I CB 1.218 39.069 38.000 -0.249 0.000 1.342 73 I HN 0.291 nan 8.210 nan 0.000 0.457 74 F N 3.356 123.243 119.950 -0.106 0.000 2.470 74 F HA 0.484 5.011 4.527 -0.000 0.000 0.329 74 F C 1.366 177.077 175.800 -0.149 0.000 1.072 74 F CA -0.543 57.385 58.000 -0.120 0.000 0.989 74 F CB 1.535 40.476 39.000 -0.098 0.000 1.193 74 F HN 0.506 nan 8.300 nan 0.000 0.481 75 A N 0.628 123.457 122.820 0.015 0.000 1.978 75 A HA -0.194 4.125 4.320 -0.000 0.000 0.220 75 A C 2.171 179.739 177.584 -0.027 0.000 1.170 75 A CA 2.105 54.109 52.037 -0.054 0.000 0.636 75 A CB -1.200 17.782 19.000 -0.029 0.000 0.810 75 A HN 0.777 nan 8.150 nan 0.000 0.448 76 S N -1.979 113.738 115.700 0.028 0.000 2.474 76 S HA 0.273 4.742 4.470 -0.000 0.000 0.235 76 S C 1.598 176.196 174.600 -0.003 0.000 0.997 76 S CA 1.312 59.515 58.200 0.006 0.000 0.949 76 S CB -0.439 62.758 63.200 -0.006 0.000 0.766 76 S HN 1.956 nan 8.310 nan 0.000 0.517 77 G N 0.631 109.429 108.800 -0.003 0.000 2.194 77 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.236 77 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.236 77 G C 0.012 174.923 174.900 0.017 0.000 0.987 77 G CA 0.051 45.140 45.100 -0.018 0.000 0.635 77 G HN 0.570 nan 8.290 nan 0.000 0.520 78 K N 0.122 120.553 120.400 0.052 0.000 2.202 78 K HA 0.652 4.972 4.320 -0.000 0.000 0.264 78 K C 0.098 176.804 176.600 0.178 0.000 1.010 78 K CA 0.048 56.367 56.287 0.053 0.000 0.940 78 K CB 1.178 33.660 32.500 -0.030 0.000 0.983 78 K HN 0.365 nan 8.250 nan 0.000 0.475 79 M N 1.736 121.407 119.600 0.118 0.000 2.433 79 M HA 0.268 4.748 4.480 -0.000 0.000 0.290 79 M C -1.856 174.510 176.300 0.110 0.000 1.173 79 M CA -0.832 54.559 55.300 0.151 0.000 0.905 79 M CB 1.978 34.615 32.600 0.063 0.000 1.692 79 M HN 0.262 nan 8.290 nan 0.000 0.462 80 V N 3.471 123.476 119.914 0.152 0.000 2.417 80 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 80 V C -0.765 175.344 176.094 0.026 0.000 1.024 80 V CA -0.694 61.662 62.300 0.094 0.000 0.861 80 V CB 1.345 33.267 31.823 0.166 0.000 0.985 80 V HN 0.959 nan 8.190 nan 0.000 0.436 81 C N 5.801 125.128 119.300 0.045 0.000 2.322 81 C HA 0.868 5.328 4.460 -0.000 0.000 0.324 81 C C 0.566 175.603 174.990 0.079 0.000 1.284 81 C CA 0.033 59.092 59.018 0.068 0.000 1.606 81 C CB 0.208 28.073 27.740 0.208 0.000 2.251 81 C HN 1.081 nan 8.230 nan 0.000 0.502 82 T N 1.747 116.339 114.554 0.062 0.000 2.916 82 T HA 0.760 5.110 4.350 -0.000 0.000 0.292 82 T C 0.848 175.593 174.700 0.074 0.000 1.064 82 T CA 0.333 62.468 62.100 0.058 0.000 1.011 82 T CB 1.416 70.298 68.868 0.023 0.000 1.152 82 T HN 2.110 nan 8.240 nan 0.000 0.510 83 G N 0.347 109.185 108.800 0.063 0.000 2.268 83 G HA2 0.002 3.962 3.960 -0.000 0.000 0.240 83 G HA3 0.002 3.962 3.960 -0.000 0.000 0.240 83 G C 0.536 175.475 174.900 0.064 0.000 1.010 83 G CA 0.039 45.173 45.100 0.056 0.000 0.618 83 G HN 1.626 nan 8.290 nan 0.000 0.516 84 A N 0.199 123.080 122.820 0.101 0.000 2.466 84 A HA 0.574 4.893 4.320 -0.000 0.000 0.238 84 A C 1.333 178.994 177.584 0.128 0.000 1.074 84 A CA 1.094 53.203 52.037 0.121 0.000 0.774 84 A CB 0.313 19.439 19.000 0.210 0.000 1.015 84 A HN 0.216 nan 8.150 nan 0.000 0.498 85 K N 0.200 120.692 120.400 0.154 0.000 2.404 85 K HA 0.094 4.413 4.320 -0.000 0.000 0.194 85 K C 0.392 177.138 176.600 0.242 0.000 1.023 85 K CA 0.985 57.374 56.287 0.170 0.000 1.094 85 K CB -0.075 32.503 32.500 0.130 0.000 0.841 85 K HN 0.840 nan 8.250 nan 0.000 0.523 86 S N -0.982 114.914 115.700 0.325 0.000 2.607 86 S HA 0.334 4.804 4.470 -0.000 0.000 0.273 86 S C 0.342 175.047 174.600 0.176 0.000 1.148 86 S CA -0.725 57.597 58.200 0.203 0.000 0.833 86 S CB 1.725 64.982 63.200 0.096 0.000 1.130 86 S HN -0.103 nan 8.310 nan 0.000 0.470 87 E N 0.985 121.249 120.200 0.106 0.000 2.106 87 E HA -0.044 4.305 4.350 -0.000 0.000 0.192 87 E C 0.873 177.555 176.600 0.137 0.000 0.984 87 E CA 1.531 58.019 56.400 0.147 0.000 0.806 87 E CB -0.158 29.609 29.700 0.112 0.000 0.750 87 E HN 0.646 nan 8.360 nan 0.000 0.458 88 D N -0.325 120.075 120.400 0.001 0.000 2.144 88 D HA -0.104 4.535 4.640 -0.000 0.000 0.200 88 D C 1.476 177.756 176.300 -0.034 0.000 0.978 88 D CA 0.760 54.703 54.000 -0.094 0.000 0.833 88 D CB -0.160 40.490 40.800 -0.249 0.000 0.961 88 D HN 0.109 nan 8.370 nan 0.000 0.470 89 F N 0.813 120.791 119.950 0.047 0.000 2.186 89 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 89 F C 2.715 178.565 175.800 0.084 0.000 1.090 89 F CA 0.475 58.503 58.000 0.046 0.000 1.307 89 F CB -0.851 38.177 39.000 0.046 0.000 1.019 89 F HN -0.121 nan 8.300 nan 0.000 0.489 90 S N -0.284 115.613 115.700 0.328 0.000 2.356 90 S HA -0.215 4.255 4.470 -0.000 0.000 0.223 90 S C 2.301 177.113 174.600 0.352 0.000 1.032 90 S CA 1.448 59.852 58.200 0.341 0.000 1.005 90 S CB -0.272 63.144 63.200 0.359 0.000 0.867 90 S HN 0.349 nan 8.310 nan 0.000 0.449 91 K N 0.507 121.020 120.400 0.188 0.000 2.002 91 K HA -0.139 4.180 4.320 -0.000 0.000 0.209 91 K C 2.401 178.935 176.600 -0.110 0.000 1.048 91 K CA 1.732 57.825 56.287 -0.323 0.000 0.930 91 K CB -0.400 31.708 32.500 -0.654 0.000 0.714 91 K HN 0.490 nan 8.250 nan 0.000 0.438 92 M N 0.406 119.981 119.600 -0.041 0.000 2.106 92 M HA -0.227 4.253 4.480 -0.000 0.000 0.259 92 M C 1.988 178.301 176.300 0.023 0.000 1.068 92 M CA 2.111 57.399 55.300 -0.021 0.000 1.100 92 M CB -0.182 32.462 32.600 0.074 0.000 1.351 92 M HN 0.268 nan 8.290 nan 0.000 0.404 93 A N 0.141 123.033 122.820 0.120 0.000 1.873 93 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 93 A C 2.347 180.081 177.584 0.250 0.000 1.186 93 A CA 1.794 53.904 52.037 0.121 0.000 0.616 93 A CB -1.252 17.889 19.000 0.235 0.000 0.823 93 A HN 0.685 nan 8.150 nan 0.000 0.442 94 A N -0.107 122.958 122.820 0.408 0.000 1.940 94 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 94 A C 2.245 180.145 177.584 0.528 0.000 1.176 94 A CA 1.701 54.090 52.037 0.586 0.000 0.631 94 A CB -0.466 18.975 19.000 0.735 0.000 0.814 94 A HN 0.572 nan 8.150 nan 0.000 0.446 95 R N -0.407 120.189 120.500 0.159 0.000 2.075 95 R HA -0.059 4.280 4.340 -0.000 0.000 0.232 95 R C 2.195 178.468 176.300 -0.046 0.000 1.126 95 R CA 1.456 57.452 56.100 -0.173 0.000 0.963 95 R CB -0.246 29.758 30.300 -0.495 0.000 0.858 95 R HN 0.499 nan 8.270 nan 0.000 0.435 96 K N -0.222 120.138 120.400 -0.067 0.000 2.057 96 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 96 K C 1.928 178.466 176.600 -0.104 0.000 1.049 96 K CA 1.552 57.756 56.287 -0.138 0.000 0.931 96 K CB -0.174 32.172 32.500 -0.257 0.000 0.714 96 K HN 0.184 nan 8.250 nan 0.000 0.440 97 Y N 0.660 121.008 120.300 0.080 0.000 2.200 97 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 97 Y C 2.465 178.424 175.900 0.099 0.000 1.137 97 Y CA 1.065 59.216 58.100 0.084 0.000 1.163 97 Y CB -0.599 37.921 38.460 0.099 0.000 0.988 97 Y HN 0.076 nan 8.280 nan 0.000 0.518 98 A N -0.036 122.963 122.820 0.299 0.000 1.972 98 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 98 A C 2.208 179.886 177.584 0.157 0.000 1.169 98 A CA 1.875 54.063 52.037 0.251 0.000 0.635 98 A CB -0.553 18.664 19.000 0.362 0.000 0.810 98 A HN 0.347 nan 8.150 nan 0.000 0.446 99 R N 0.032 120.590 120.500 0.096 0.000 2.090 99 R HA 0.100 4.440 4.340 -0.000 0.000 0.228 99 R C 1.733 178.072 176.300 0.065 0.000 1.110 99 R CA 1.347 57.479 56.100 0.054 0.000 0.973 99 R CB -0.614 29.687 30.300 0.002 0.000 0.869 99 R HN 0.535 nan 8.270 nan 0.000 0.440 100 I N -0.296 120.316 120.570 0.070 0.000 2.179 100 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 100 I C 1.878 178.065 176.117 0.117 0.000 1.088 100 I CA 1.147 62.494 61.300 0.078 0.000 1.357 100 I CB -0.169 37.883 38.000 0.088 0.000 1.051 100 I HN -0.002 nan 8.210 nan 0.000 0.409 101 V N 0.210 120.210 119.914 0.143 0.000 2.515 101 V HA -0.284 3.835 4.120 -0.000 0.000 0.250 101 V C 2.363 178.599 176.094 0.237 0.000 1.058 101 V CA 1.663 64.068 62.300 0.175 0.000 1.064 101 V CB -0.669 31.218 31.823 0.106 0.000 0.675 101 V HN 0.465 nan 8.190 nan 0.000 0.461 102 Q N -0.080 119.821 119.800 0.168 0.000 2.020 102 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 102 Q C 2.242 178.303 176.000 0.103 0.000 0.982 102 Q CA 1.487 57.374 55.803 0.140 0.000 0.838 102 Q CB -0.180 28.615 28.738 0.095 0.000 0.899 102 Q HN 0.559 nan 8.270 nan 0.000 0.423 103 K N 0.108 120.557 120.400 0.081 0.000 2.515 103 K HA -0.096 4.224 4.320 -0.000 0.000 0.196 103 K C 1.177 177.806 176.600 0.049 0.000 1.038 103 K CA 0.300 56.617 56.287 0.050 0.000 0.967 103 K CB 0.163 32.686 32.500 0.038 0.000 0.780 103 K HN 0.064 nan 8.250 nan 0.000 0.483 104 L N -0.374 120.908 121.223 0.098 0.000 2.592 104 L HA 0.139 4.479 4.340 -0.000 0.000 0.227 104 L C 0.940 177.776 176.870 -0.057 0.000 1.127 104 L CA 0.880 55.777 54.840 0.095 0.000 0.884 104 L CB 0.166 42.368 42.059 0.238 0.000 1.065 104 L HN 0.373 nan 8.230 nan 0.000 0.457 105 G N -1.665 107.084 108.800 -0.085 0.000 2.135 105 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.183 105 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.183 105 G C 0.002 174.637 174.900 -0.441 0.000 1.004 105 G CA -0.355 44.583 45.100 -0.270 0.000 0.677 105 G HN 0.130 nan 8.290 nan 0.000 0.512 106 F N 0.767 120.727 119.950 0.016 0.000 2.469 106 F HA 0.552 5.079 4.527 -0.000 0.000 0.332 106 F C -1.612 174.204 175.800 0.026 0.000 1.103 106 F CA -2.575 55.436 58.000 0.019 0.000 0.979 106 F CB 2.113 41.124 39.000 0.018 0.000 1.137 106 F HN -0.142 nan 8.300 nan 0.000 0.463 107 P HA 0.103 nan 4.420 nan 0.000 0.231 107 P C -0.584 176.796 177.300 0.134 0.000 1.756 107 P CA 0.159 63.335 63.100 0.126 0.000 0.990 107 P CB -0.290 31.466 31.700 0.094 0.000 1.973 108 A N 3.378 126.289 122.820 0.151 0.000 2.454 108 A HA 0.340 4.660 4.320 -0.000 0.000 0.260 108 A C 0.672 178.339 177.584 0.138 0.000 1.106 108 A CA -0.048 52.074 52.037 0.141 0.000 0.780 108 A CB 0.476 19.569 19.000 0.155 0.000 1.044 108 A HN 0.150 nan 8.150 nan 0.000 0.498 109 K N 0.720 121.204 120.400 0.140 0.000 2.531 109 K HA 0.586 4.906 4.320 -0.000 0.000 0.265 109 K C -1.239 175.523 176.600 0.270 0.000 1.045 109 K CA -0.576 55.810 56.287 0.165 0.000 1.040 109 K CB 0.360 32.932 32.500 0.119 0.000 1.436 109 K HN 0.547 nan 8.250 nan 0.000 0.571 110 F N 1.216 121.203 119.950 0.061 0.000 2.872 110 F HA 0.251 4.778 4.527 -0.000 0.000 0.365 110 F C -0.448 175.405 175.800 0.088 0.000 1.296 110 F CA -0.537 57.511 58.000 0.080 0.000 1.199 110 F CB 0.775 39.812 39.000 0.060 0.000 1.687 110 F HN 0.171 nan 8.300 nan 0.000 0.604 111 K N 3.008 123.390 120.400 -0.029 0.000 2.159 111 K HA 0.265 4.585 4.320 -0.000 0.000 0.266 111 K C -0.202 176.352 176.600 -0.077 0.000 0.975 111 K CA -0.182 56.096 56.287 -0.015 0.000 0.865 111 K CB 0.891 33.394 32.500 0.004 0.000 1.087 111 K HN 0.505 nan 8.250 nan 0.000 0.446 112 D N 2.677 123.067 120.400 -0.016 0.000 2.708 112 D HA -0.260 4.380 4.640 -0.000 0.000 0.236 112 D C -0.312 175.952 176.300 -0.061 0.000 1.146 112 D CA 0.835 54.820 54.000 -0.025 0.000 0.662 112 D CB -1.474 39.297 40.800 -0.047 0.000 1.059 112 D HN 0.465 nan 8.370 nan 0.000 0.428 113 F N 1.296 121.134 119.950 -0.187 0.000 2.608 113 F HA 0.130 4.657 4.527 -0.000 0.000 0.380 113 F C 0.661 176.426 175.800 -0.058 0.000 1.083 113 F CA 0.523 58.407 58.000 -0.194 0.000 1.266 113 F CB 0.490 39.422 39.000 -0.112 0.000 1.076 113 F HN -0.100 nan 8.300 nan 0.000 0.574 114 K N 7.549 127.406 120.400 -0.906 0.000 2.535 114 K HA 0.332 4.652 4.320 -0.000 0.000 0.251 114 K C -1.507 174.694 176.600 -0.666 0.000 0.942 114 K CA -0.865 55.078 56.287 -0.574 0.000 0.798 114 K CB 1.202 33.536 32.500 -0.277 0.000 1.267 114 K HN 0.490 nan 8.250 nan 0.000 0.434 115 I N 5.045 125.377 120.570 -0.397 0.000 2.436 115 I HA 0.003 4.173 4.170 -0.000 0.000 0.289 115 I C 1.259 177.289 176.117 -0.146 0.000 1.083 115 I CA 0.379 61.551 61.300 -0.213 0.000 1.372 115 I CB 1.147 39.122 38.000 -0.041 0.000 1.408 115 I HN 0.692 nan 8.210 nan 0.000 0.516 116 Q N 4.007 123.728 119.800 -0.131 0.000 2.297 116 Q HA 0.095 4.435 4.340 -0.000 0.000 0.203 116 Q C 0.327 176.299 176.000 -0.047 0.000 0.931 116 Q CA 0.687 56.437 55.803 -0.089 0.000 0.885 116 Q CB 0.283 28.967 28.738 -0.090 0.000 0.991 116 Q HN 0.662 nan 8.270 nan 0.000 0.498 117 N N -0.550 118.131 118.700 -0.031 0.000 2.446 117 N HA 0.390 5.129 4.740 -0.000 0.000 0.272 117 N C -1.896 173.616 175.510 0.003 0.000 1.127 117 N CA -0.316 52.728 53.050 -0.011 0.000 0.896 117 N CB 1.480 39.964 38.487 -0.005 0.000 1.658 117 N HN -0.116 nan 8.380 nan 0.000 0.483 118 I N 1.746 122.319 120.570 0.006 0.000 2.533 118 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 118 I C -0.776 175.353 176.117 0.019 0.000 1.056 118 I CA -1.047 60.260 61.300 0.012 0.000 1.057 118 I CB 2.187 40.182 38.000 -0.009 0.000 1.240 118 I HN 0.154 nan 8.210 nan 0.000 0.423 119 V N 4.466 124.398 119.914 0.030 0.000 2.487 119 V HA 0.817 4.937 4.120 -0.000 0.000 0.298 119 V C 0.275 176.394 176.094 0.041 0.000 1.028 119 V CA -0.360 61.963 62.300 0.039 0.000 0.860 119 V CB 1.589 33.437 31.823 0.040 0.000 0.991 119 V HN 0.928 nan 8.190 nan 0.000 0.427 120 G N 2.554 111.382 108.800 0.046 0.000 2.658 120 G HA2 0.849 4.808 3.960 -0.000 0.000 0.292 120 G HA3 0.849 4.808 3.960 -0.000 0.000 0.292 120 G C -0.857 174.064 174.900 0.034 0.000 1.320 120 G CA -0.284 44.841 45.100 0.041 0.000 0.933 120 G HN 1.037 nan 8.290 nan 0.000 0.476 121 S N -2.115 113.583 115.700 -0.002 0.000 2.547 121 S HA 0.777 5.247 4.470 -0.000 0.000 0.270 121 S C -0.382 174.162 174.600 -0.094 0.000 1.150 121 S CA -0.261 57.930 58.200 -0.015 0.000 0.850 121 S CB 1.054 64.259 63.200 0.008 0.000 1.118 121 S HN 2.047 nan 8.310 nan 0.000 0.461 122 C N -0.161 119.069 119.300 -0.115 0.000 3.314 122 C HA 0.908 5.368 4.460 -0.000 0.000 0.344 122 C C -1.850 173.082 174.990 -0.096 0.000 1.461 122 C CA -0.672 58.233 59.018 -0.188 0.000 1.249 122 C CB 0.801 28.263 27.740 -0.464 0.000 1.632 122 C HN 0.973 nan 8.230 nan 0.000 0.452 123 D N 0.074 120.419 120.400 -0.091 0.000 2.620 123 D HA 0.474 5.114 4.640 -0.000 0.000 0.252 123 D C 0.657 176.946 176.300 -0.019 0.000 1.207 123 D CA -0.378 53.596 54.000 -0.044 0.000 0.884 123 D CB 2.094 42.868 40.800 -0.043 0.000 1.262 123 D HN 0.967 nan 8.370 nan 0.000 0.552 124 V N 1.195 121.079 119.914 -0.050 0.000 3.541 124 V HA 0.195 4.315 4.120 -0.000 0.000 0.267 124 V C 0.755 176.777 176.094 -0.121 0.000 1.213 124 V CA 0.203 62.475 62.300 -0.047 0.000 1.149 124 V CB -1.080 30.562 31.823 -0.302 0.000 0.822 124 V HN 0.757 nan 8.190 nan 0.000 0.462 125 K N 0.749 121.086 120.400 -0.106 0.000 3.117 125 K HA -0.196 4.124 4.320 -0.000 0.000 0.269 125 K C -0.421 176.257 176.600 0.129 0.000 1.098 125 K CA 1.121 57.416 56.287 0.014 0.000 0.785 125 K CB -1.965 30.582 32.500 0.078 0.000 1.242 125 K HN 0.923 nan 8.250 nan 0.000 0.491 126 F N -2.969 117.018 119.950 0.062 0.000 2.665 126 F HA 0.625 5.152 4.527 -0.000 0.000 0.308 126 F C -3.051 172.770 175.800 0.036 0.000 1.112 126 F CA -2.863 55.160 58.000 0.039 0.000 0.972 126 F CB 0.971 39.985 39.000 0.023 0.000 1.295 126 F HN -0.290 nan 8.300 nan 0.000 0.440 127 P HA 0.368 nan 4.420 nan 0.000 0.274 127 P C -0.888 176.558 177.300 0.243 0.000 1.237 127 P CA -0.157 63.050 63.100 0.180 0.000 0.793 127 P CB 1.794 33.571 31.700 0.128 0.000 0.977 128 I N 1.546 122.199 120.570 0.139 0.000 2.569 128 I HA 0.351 4.521 4.170 -0.000 0.000 0.296 128 I C 0.996 177.157 176.117 0.073 0.000 1.028 128 I CA -0.988 60.390 61.300 0.130 0.000 1.082 128 I CB 1.628 39.658 38.000 0.050 0.000 1.264 128 I HN 0.280 nan 8.210 nan 0.000 0.429 129 R N 4.787 125.348 120.500 0.101 0.000 2.891 129 R HA 0.308 4.648 4.340 -0.000 0.000 0.248 129 R C 1.111 177.389 176.300 -0.035 0.000 1.439 129 R CA -0.244 55.900 56.100 0.072 0.000 1.288 129 R CB 0.289 30.681 30.300 0.152 0.000 1.212 129 R HN 0.599 nan 8.270 nan 0.000 0.605 130 L N 0.785 121.918 121.223 -0.149 0.000 2.042 130 L HA -0.248 4.091 4.340 -0.000 0.000 0.210 130 L C 2.287 178.956 176.870 -0.334 0.000 1.076 130 L CA 1.580 56.171 54.840 -0.414 0.000 0.749 130 L CB -0.310 41.240 42.059 -0.848 0.000 0.893 130 L HN 0.575 nan 8.230 nan 0.000 0.432 131 E N 0.190 120.359 120.200 -0.051 0.000 2.058 131 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 131 E C 2.157 178.788 176.600 0.051 0.000 0.997 131 E CA 1.295 57.779 56.400 0.141 0.000 0.801 131 E CB -0.170 29.633 29.700 0.172 0.000 0.746 131 E HN 0.522 nan 8.360 nan 0.000 0.450 132 G N 0.989 109.777 108.800 -0.020 0.000 2.402 132 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.216 132 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.216 132 G C 1.483 176.099 174.900 -0.473 0.000 1.162 132 G CA 0.725 45.792 45.100 -0.055 0.000 0.777 132 G HN 0.280 nan 8.290 nan 0.000 0.539 133 L N 1.547 122.263 121.223 -0.845 0.000 2.046 133 L HA 0.202 4.541 4.340 -0.000 0.000 0.208 133 L C 2.882 179.538 176.870 -0.357 0.000 1.077 133 L CA 2.165 56.307 54.840 -1.164 0.000 0.747 133 L CB -0.927 40.676 42.059 -0.761 0.000 0.896 133 L HN 0.208 nan 8.230 nan 0.000 0.432 134 A N -1.275 121.445 122.820 -0.167 0.000 1.933 134 A HA -0.275 4.044 4.320 -0.000 0.000 0.218 134 A C 2.313 179.948 177.584 0.086 0.000 1.175 134 A CA 1.851 53.900 52.037 0.020 0.000 0.628 134 A CB -1.208 17.862 19.000 0.115 0.000 0.814 134 A HN 0.658 nan 8.150 nan 0.000 0.444 135 Y N 0.919 121.205 120.300 -0.024 0.000 2.163 135 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 135 Y C 2.726 178.647 175.900 0.035 0.000 1.136 135 Y CA 1.849 59.959 58.100 0.016 0.000 1.147 135 Y CB -0.327 38.149 38.460 0.026 0.000 0.987 135 Y HN 0.286 nan 8.280 nan 0.000 0.509 136 S N -1.143 114.730 115.700 0.289 0.000 2.428 136 S HA -0.097 4.373 4.470 -0.000 0.000 0.230 136 S C 0.636 175.288 174.600 0.086 0.000 1.014 136 S CA 0.796 59.155 58.200 0.265 0.000 0.957 136 S CB -0.292 63.179 63.200 0.453 0.000 0.784 136 S HN 0.535 nan 8.310 nan 0.000 0.499 137 H N -0.125 119.001 119.070 0.094 0.000 2.534 137 H HA 0.427 4.983 4.556 -0.000 0.000 0.250 137 H C 1.228 176.625 175.328 0.115 0.000 1.256 137 H CA 0.046 56.219 56.048 0.208 0.000 1.000 137 H CB 0.251 30.187 29.762 0.289 0.000 1.801 137 H HN 0.314 nan 8.280 nan 0.000 0.569 138 A N 0.939 123.783 122.820 0.040 0.000 1.972 138 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 138 A C 2.379 179.885 177.584 -0.130 0.000 1.169 138 A CA 1.422 53.424 52.037 -0.058 0.000 0.635 138 A CB -0.193 18.718 19.000 -0.148 0.000 0.810 138 A HN 0.472 nan 8.150 nan 0.000 0.446 139 A N -2.212 120.464 122.820 -0.239 0.000 2.239 139 A HA 0.322 4.641 4.320 -0.000 0.000 0.209 139 A C 1.232 178.385 177.584 -0.718 0.000 1.171 139 A CA 0.876 52.613 52.037 -0.500 0.000 0.768 139 A CB -0.522 18.077 19.000 -0.669 0.000 0.790 139 A HN 0.515 nan 8.150 nan 0.000 0.478 140 F N -1.559 118.255 119.950 -0.227 0.000 2.831 140 F HA 0.236 4.763 4.527 -0.000 0.000 0.334 140 F C 0.705 176.236 175.800 -0.448 0.000 1.071 140 F CA -0.122 57.629 58.000 -0.415 0.000 1.172 140 F CB 0.268 38.789 39.000 -0.799 0.000 1.054 140 F HN -0.091 nan 8.300 nan 0.000 0.572 141 S N -0.156 115.493 115.700 -0.085 0.000 2.593 141 S HA 0.695 5.164 4.470 -0.000 0.000 0.297 141 S C -0.212 174.397 174.600 0.016 0.000 1.112 141 S CA -0.580 57.607 58.200 -0.022 0.000 1.043 141 S CB 1.820 65.056 63.200 0.060 0.000 1.054 141 S HN -0.021 nan 8.310 nan 0.000 0.516 142 S N 1.944 117.684 115.700 0.068 0.000 2.736 142 S HA 0.499 4.969 4.470 -0.000 0.000 0.285 142 S C -1.909 172.809 174.600 0.197 0.000 1.163 142 S CA -0.525 57.729 58.200 0.090 0.000 1.025 142 S CB 0.886 64.121 63.200 0.058 0.000 1.030 142 S HN 0.630 nan 8.310 nan 0.000 0.486 143 Y N 2.446 122.759 120.300 0.022 0.000 2.317 143 Y HA 0.399 4.949 4.550 -0.000 0.000 0.325 143 Y C -0.996 174.923 175.900 0.033 0.000 1.066 143 Y CA -1.086 57.031 58.100 0.029 0.000 1.203 143 Y CB 0.989 39.458 38.460 0.014 0.000 1.127 143 Y HN 0.671 nan 8.280 nan 0.000 0.451 144 E N 8.313 128.394 120.200 -0.198 0.000 3.108 144 E HA 0.216 4.566 4.350 -0.000 0.000 0.228 144 E C -2.157 174.279 176.600 -0.274 0.000 1.176 144 E CA -1.901 54.362 56.400 -0.227 0.000 0.881 144 E CB 1.118 30.784 29.700 -0.058 0.000 1.354 144 E HN 0.409 nan 8.360 nan 0.000 0.400 145 P HA -0.224 nan 4.420 nan 0.000 0.218 145 P C 0.760 177.981 177.300 -0.132 0.000 1.146 145 P CA 1.234 64.129 63.100 -0.342 0.000 0.813 145 P CB 0.446 31.887 31.700 -0.431 0.000 0.778 146 E N -1.024 119.105 120.200 -0.118 0.000 2.274 146 E HA -0.047 4.302 4.350 -0.000 0.000 0.194 146 E C 2.060 178.656 176.600 -0.006 0.000 0.996 146 E CA 0.412 56.782 56.400 -0.050 0.000 0.840 146 E CB -0.198 29.474 29.700 -0.047 0.000 0.772 146 E HN 0.236 nan 8.360 nan 0.000 0.491 147 L N -0.566 120.664 121.223 0.011 0.000 2.115 147 L HA 0.118 4.457 4.340 -0.000 0.000 0.200 147 L C 0.533 177.511 176.870 0.180 0.000 1.094 147 L CA 0.847 55.735 54.840 0.080 0.000 0.769 147 L CB -0.091 42.019 42.059 0.085 0.000 0.931 147 L HN 0.099 nan 8.230 nan 0.000 0.455 148 F N 0.957 120.925 119.950 0.030 0.000 2.547 148 F HA 0.400 4.927 4.527 -0.000 0.000 0.316 148 F C -1.849 174.025 175.800 0.123 0.000 1.121 148 F CA -2.352 55.700 58.000 0.086 0.000 0.911 148 F CB 1.517 40.573 39.000 0.093 0.000 1.179 148 F HN -0.187 nan 8.300 nan 0.000 0.443 149 P HA 0.045 nan 4.420 nan 0.000 0.225 149 P C 0.481 177.726 177.300 -0.093 0.000 1.148 149 P CA 0.732 63.719 63.100 -0.187 0.000 0.779 149 P CB 0.138 31.758 31.700 -0.134 0.000 0.780 150 G N 0.387 108.933 108.800 -0.423 0.000 2.425 150 G HA2 0.450 4.409 3.960 -0.000 0.000 0.302 150 G HA3 0.450 4.409 3.960 -0.000 0.000 0.302 150 G C -1.096 173.807 174.900 0.005 0.000 1.159 150 G CA -0.660 44.150 45.100 -0.485 0.000 0.865 150 G HN 0.228 nan 8.290 nan 0.000 0.515 151 L N 1.969 123.070 121.223 -0.203 0.000 2.305 151 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 151 L C -0.475 176.402 176.870 0.012 0.000 1.085 151 L CA -0.986 53.825 54.840 -0.047 0.000 0.813 151 L CB 0.655 42.526 42.059 -0.312 0.000 1.157 151 L HN 0.194 nan 8.230 nan 0.000 0.436 152 I N 5.834 126.469 120.570 0.108 0.000 2.312 152 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 152 I C -0.672 175.516 176.117 0.119 0.000 1.031 152 I CA -0.118 61.240 61.300 0.098 0.000 1.293 152 I CB 0.401 38.446 38.000 0.075 0.000 1.403 152 I HN 0.535 nan 8.210 nan 0.000 0.484 153 Y N 6.800 127.113 120.300 0.023 0.000 2.402 153 Y HA 0.413 4.963 4.550 -0.000 0.000 0.332 153 Y C 0.223 176.169 175.900 0.076 0.000 0.960 153 Y CA -0.716 57.413 58.100 0.049 0.000 1.228 153 Y CB 0.810 39.264 38.460 -0.009 0.000 1.120 153 Y HN 0.442 nan 8.280 nan 0.000 0.491 154 R N 6.821 127.313 120.500 -0.013 0.000 2.391 154 R HA 0.246 4.586 4.340 -0.000 0.000 0.310 154 R C -0.249 176.135 176.300 0.141 0.000 1.174 154 R CA -0.399 55.749 56.100 0.081 0.000 1.118 154 R CB 0.529 30.852 30.300 0.038 0.000 1.134 154 R HN 0.713 nan 8.270 nan 0.000 0.524 155 M N 2.682 122.433 119.600 0.251 0.000 2.245 155 M HA 0.009 4.489 4.480 -0.000 0.000 0.344 155 M C 0.819 177.240 176.300 0.203 0.000 1.170 155 M CA 0.411 55.867 55.300 0.258 0.000 1.135 155 M CB 0.712 33.464 32.600 0.253 0.000 1.574 155 M HN 0.287 nan 8.290 nan 0.000 0.452 156 K N 2.927 123.464 120.400 0.227 0.000 2.166 156 K HA 0.190 4.510 4.320 -0.000 0.000 0.201 156 K C -0.354 176.320 176.600 0.124 0.000 1.052 156 K CA 0.732 57.134 56.287 0.191 0.000 0.969 156 K CB 0.332 32.987 32.500 0.258 0.000 0.761 156 K HN 0.546 nan 8.250 nan 0.000 0.459 157 V N 4.665 124.644 119.914 0.108 0.000 2.462 157 V HA 0.198 4.318 4.120 -0.000 0.000 0.288 157 V C -2.426 173.708 176.094 0.066 0.000 1.020 157 V CA -1.717 60.629 62.300 0.077 0.000 0.857 157 V CB 2.119 33.983 31.823 0.068 0.000 1.013 157 V HN 0.066 nan 8.190 nan 0.000 0.431 158 P HA 0.159 nan 4.420 nan 0.000 0.274 158 P C -0.585 176.761 177.300 0.077 0.000 1.246 158 P CA -0.605 62.533 63.100 0.063 0.000 0.795 158 P CB 1.184 32.918 31.700 0.056 0.000 1.006 159 K N 2.128 122.568 120.400 0.067 0.000 2.110 159 K HA 0.216 4.536 4.320 -0.000 0.000 0.260 159 K C -0.593 176.050 176.600 0.071 0.000 1.126 159 K CA -0.069 56.262 56.287 0.073 0.000 1.005 159 K CB -0.527 32.005 32.500 0.054 0.000 1.336 159 K HN 0.328 nan 8.250 nan 0.000 0.369 160 I N 3.246 123.872 120.570 0.094 0.000 2.865 160 I HA 0.286 4.456 4.170 -0.000 0.000 0.302 160 I C -0.427 175.764 176.117 0.123 0.000 1.140 160 I CA -1.055 60.301 61.300 0.094 0.000 1.021 160 I CB 2.109 40.167 38.000 0.096 0.000 1.233 160 I HN 0.074 nan 8.210 nan 0.000 0.427 161 V N 5.698 125.677 119.914 0.109 0.000 2.459 161 V HA 0.509 4.628 4.120 -0.000 0.000 0.295 161 V C -0.372 175.802 176.094 0.133 0.000 1.029 161 V CA -0.536 61.839 62.300 0.124 0.000 0.874 161 V CB 1.953 33.825 31.823 0.082 0.000 0.985 161 V HN 0.393 nan 8.190 nan 0.000 0.438 162 L N 5.737 127.059 121.223 0.166 0.000 2.362 162 L HA 0.612 4.951 4.340 -0.000 0.000 0.271 162 L C -0.551 176.387 176.870 0.114 0.000 1.002 162 L CA -0.246 54.676 54.840 0.137 0.000 0.818 162 L CB 1.808 43.928 42.059 0.102 0.000 1.298 162 L HN 0.401 nan 8.230 nan 0.000 0.420 163 L N 4.267 125.551 121.223 0.100 0.000 2.280 163 L HA 0.576 4.916 4.340 -0.000 0.000 0.287 163 L C -0.673 176.097 176.870 -0.167 0.000 1.023 163 L CA -0.333 54.507 54.840 0.000 0.000 0.819 163 L CB 1.119 43.298 42.059 0.201 0.000 1.212 163 L HN 0.476 nan 8.230 nan 0.000 0.420 164 I N 3.099 123.450 120.570 -0.366 0.000 2.354 164 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 164 I C -0.558 175.181 176.117 -0.629 0.000 0.989 164 I CA -0.281 60.825 61.300 -0.324 0.000 1.188 164 I CB 1.274 39.155 38.000 -0.199 0.000 1.342 164 I HN 0.327 nan 8.210 nan 0.000 0.457 165 F N 4.084 124.021 119.950 -0.021 0.000 2.523 165 F HA 0.348 4.875 4.527 -0.000 0.000 0.329 165 F C 1.144 176.914 175.800 -0.051 0.000 1.061 165 F CA -0.744 57.232 58.000 -0.040 0.000 0.967 165 F CB 1.140 40.121 39.000 -0.031 0.000 1.218 165 F HN 0.083 nan 8.300 nan 0.000 0.480 166 V N 0.468 120.456 119.914 0.123 0.000 2.469 166 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 166 V C 2.015 178.158 176.094 0.082 0.000 1.064 166 V CA 2.265 64.608 62.300 0.072 0.000 1.066 166 V CB -0.952 30.917 31.823 0.076 0.000 0.667 166 V HN 0.889 nan 8.190 nan 0.000 0.461 167 S N -0.069 115.694 115.700 0.104 0.000 2.507 167 S HA 0.121 4.590 4.470 -0.000 0.000 0.235 167 S C 1.746 176.361 174.600 0.026 0.000 0.988 167 S CA 0.983 59.219 58.200 0.061 0.000 0.944 167 S CB 0.168 63.392 63.200 0.040 0.000 0.762 167 S HN 1.155 nan 8.310 nan 0.000 0.526 168 G N 0.022 108.831 108.800 0.015 0.000 2.194 168 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.236 168 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.236 168 G C -0.014 174.868 174.900 -0.030 0.000 0.987 168 G CA 0.014 45.052 45.100 -0.103 0.000 0.635 168 G HN 0.530 nan 8.290 nan 0.000 0.520 169 K N 0.940 121.379 120.400 0.065 0.000 2.298 169 K HA 0.629 4.948 4.320 -0.000 0.000 0.280 169 K C 0.434 177.179 176.600 0.242 0.000 1.032 169 K CA 0.019 56.361 56.287 0.091 0.000 0.958 169 K CB 0.551 33.062 32.500 0.018 0.000 0.978 169 K HN 0.229 nan 8.250 nan 0.000 0.472 170 I N 3.039 123.717 120.570 0.181 0.000 2.608 170 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 170 I C -0.631 175.603 176.117 0.196 0.000 1.049 170 I CA -1.011 60.422 61.300 0.223 0.000 1.063 170 I CB 1.750 39.867 38.000 0.194 0.000 1.248 170 I HN 0.161 nan 8.210 nan 0.000 0.424 171 V N 6.390 126.453 119.914 0.248 0.000 2.555 171 V HA 0.539 4.658 4.120 -0.000 0.000 0.302 171 V C -0.328 175.861 176.094 0.157 0.000 1.038 171 V CA -0.521 61.895 62.300 0.193 0.000 0.887 171 V CB 2.439 34.412 31.823 0.250 0.000 0.991 171 V HN 0.469 nan 8.190 nan 0.000 0.434 172 I N 3.667 124.309 120.570 0.121 0.000 2.447 172 I HA 0.634 4.804 4.170 -0.000 0.000 0.287 172 I C -0.026 176.144 176.117 0.089 0.000 1.023 172 I CA 0.129 61.499 61.300 0.117 0.000 1.083 172 I CB 2.134 40.214 38.000 0.134 0.000 1.245 172 I HN 0.657 nan 8.210 nan 0.000 0.434 173 T N 3.071 117.674 114.554 0.082 0.000 2.883 173 T HA 0.674 5.023 4.350 -0.000 0.000 0.296 173 T C 0.477 175.207 174.700 0.050 0.000 1.117 173 T CA 0.163 62.298 62.100 0.059 0.000 1.006 173 T CB 1.575 70.475 68.868 0.054 0.000 1.191 173 T HN 1.030 nan 8.240 nan 0.000 0.508 174 G N 0.724 109.544 108.800 0.033 0.000 2.179 174 G HA2 0.094 4.053 3.960 -0.000 0.000 0.220 174 G HA3 0.094 4.053 3.960 -0.000 0.000 0.220 174 G C 0.304 175.214 174.900 0.017 0.000 0.990 174 G CA 0.154 45.269 45.100 0.025 0.000 0.646 174 G HN 1.239 nan 8.290 nan 0.000 0.517 175 A N -0.056 122.772 122.820 0.013 0.000 2.340 175 A HA 0.754 5.074 4.320 -0.000 0.000 0.268 175 A C 1.100 178.676 177.584 -0.013 0.000 1.100 175 A CA 0.435 52.471 52.037 -0.001 0.000 0.803 175 A CB 0.547 19.539 19.000 -0.013 0.000 1.043 175 A HN 0.214 nan 8.150 nan 0.000 0.488 176 K N 0.450 120.840 120.400 -0.018 0.000 2.380 176 K HA 0.236 4.556 4.320 -0.000 0.000 0.198 176 K C -0.592 175.993 176.600 -0.026 0.000 1.070 176 K CA 0.320 56.593 56.287 -0.024 0.000 1.040 176 K CB 0.338 32.823 32.500 -0.024 0.000 0.903 176 K HN 0.647 nan 8.250 nan 0.000 0.549 177 M N 0.666 120.244 119.600 -0.037 0.000 2.386 177 M HA 0.246 4.726 4.480 -0.000 0.000 0.293 177 M C 0.802 177.036 176.300 -0.111 0.000 1.120 177 M CA -0.390 54.879 55.300 -0.051 0.000 0.909 177 M CB 1.837 34.416 32.600 -0.034 0.000 1.661 177 M HN -0.010 nan 8.290 nan 0.000 0.452 178 R N 0.107 120.507 120.500 -0.168 0.000 2.159 178 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 178 R C 0.338 176.291 176.300 -0.578 0.000 1.131 178 R CA 2.144 58.018 56.100 -0.378 0.000 0.982 178 R CB -0.214 29.843 30.300 -0.404 0.000 0.868 178 R HN 0.512 nan 8.270 nan 0.000 0.453 179 D N 0.707 120.936 120.400 -0.285 0.000 2.218 179 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 179 D C 1.497 177.770 176.300 -0.045 0.000 0.976 179 D CA 1.271 55.194 54.000 -0.128 0.000 0.853 179 D CB 0.076 40.872 40.800 -0.006 0.000 0.939 179 D HN 0.486 nan 8.370 nan 0.000 0.481 180 E N -0.605 119.560 120.200 -0.058 0.000 2.072 180 E HA -0.114 4.235 4.350 -0.000 0.000 0.191 180 E C 1.955 178.574 176.600 0.032 0.000 0.985 180 E CA 1.185 57.587 56.400 0.004 0.000 0.801 180 E CB 0.010 29.710 29.700 -0.000 0.000 0.750 180 E HN 0.220 nan 8.360 nan 0.000 0.452 181 T N 0.695 115.228 114.554 -0.035 0.000 2.684 181 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 181 T C 1.529 176.374 174.700 0.242 0.000 1.036 181 T CA 1.233 63.357 62.100 0.040 0.000 1.148 181 T CB -0.349 68.476 68.868 -0.072 0.000 0.863 181 T HN 0.166 nan 8.240 nan 0.000 0.436 182 Y N 1.450 121.837 120.300 0.144 0.000 2.145 182 Y HA 0.033 4.583 4.550 -0.000 0.000 0.286 182 Y C 2.506 178.522 175.900 0.194 0.000 1.145 182 Y CA 0.488 58.712 58.100 0.208 0.000 1.148 182 Y CB -0.874 37.708 38.460 0.203 0.000 0.981 182 Y HN 0.081 nan 8.280 nan 0.000 0.507 183 K N 0.532 121.099 120.400 0.279 0.000 2.057 183 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 183 K C 2.244 178.926 176.600 0.137 0.000 1.050 183 K CA 1.243 57.628 56.287 0.163 0.000 0.935 183 K CB -0.586 31.975 32.500 0.102 0.000 0.715 183 K HN 0.142 nan 8.250 nan 0.000 0.439 184 A N -0.050 122.859 122.820 0.149 0.000 1.908 184 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 184 A C 2.171 179.830 177.584 0.125 0.000 1.181 184 A CA 1.647 53.755 52.037 0.119 0.000 0.627 184 A CB -0.886 18.191 19.000 0.129 0.000 0.818 184 A HN 0.474 nan 8.150 nan 0.000 0.445 185 F N 0.789 120.791 119.950 0.087 0.000 2.146 185 F HA -0.083 4.443 4.527 -0.000 0.000 0.298 185 F C 2.168 178.025 175.800 0.095 0.000 1.096 185 F CA 1.859 59.910 58.000 0.086 0.000 1.275 185 F CB -0.081 38.987 39.000 0.113 0.000 1.008 185 F HN 0.198 nan 8.300 nan 0.000 0.480 186 E N 0.504 120.675 120.200 -0.048 0.000 2.106 186 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 186 E C 1.882 178.415 176.600 -0.113 0.000 0.984 186 E CA 0.941 57.269 56.400 -0.119 0.000 0.806 186 E CB -0.584 29.129 29.700 0.023 0.000 0.750 186 E HN 0.445 nan 8.360 nan 0.000 0.458 187 N N 0.875 119.532 118.700 -0.072 0.000 2.084 187 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 187 N C 1.871 177.293 175.510 -0.146 0.000 1.030 187 N CA 0.608 53.614 53.050 -0.074 0.000 0.849 187 N CB -0.345 38.117 38.487 -0.042 0.000 1.012 187 N HN 0.111 nan 8.380 nan 0.000 0.423 188 I N 0.117 120.554 120.570 -0.223 0.000 2.546 188 I HA -0.166 4.003 4.170 -0.000 0.000 0.255 188 I C 1.830 177.778 176.117 -0.282 0.000 1.163 188 I CA 0.555 61.665 61.300 -0.318 0.000 1.457 188 I CB -0.357 37.432 38.000 -0.352 0.000 1.092 188 I HN 0.097 nan 8.210 nan 0.000 0.434 189 Y N 2.230 122.252 120.300 -0.463 0.000 2.114 189 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 189 Y C -0.621 175.189 175.900 -0.150 0.000 1.165 189 Y CA 2.192 60.055 58.100 -0.395 0.000 1.148 189 Y CB -1.741 36.381 38.460 -0.564 0.000 0.972 189 Y HN 0.218 nan 8.280 nan 0.000 0.504 190 P HA -0.142 nan 4.420 nan 0.000 0.219 190 P C 1.854 179.059 177.300 -0.159 0.000 1.150 190 P CA 1.694 64.710 63.100 -0.139 0.000 0.814 190 P CB 0.024 31.695 31.700 -0.047 0.000 0.787 191 V N -0.346 119.485 119.914 -0.137 0.000 2.358 191 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 191 V C 2.399 178.492 176.094 -0.002 0.000 1.047 191 V CA 1.579 63.836 62.300 -0.072 0.000 1.035 191 V CB -1.255 30.452 31.823 -0.194 0.000 0.658 191 V HN 0.070 nan 8.190 nan 0.000 0.452 192 L N -0.179 120.986 121.223 -0.097 0.000 2.046 192 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 192 L C 2.632 179.571 176.870 0.115 0.000 1.077 192 L CA 1.672 56.527 54.840 0.025 0.000 0.747 192 L CB -0.736 41.281 42.059 -0.069 0.000 0.896 192 L HN 0.299 nan 8.230 nan 0.000 0.432 193 S N -0.530 115.109 115.700 -0.103 0.000 2.368 193 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 193 S C 1.895 176.320 174.600 -0.292 0.000 1.030 193 S CA 1.395 59.420 58.200 -0.292 0.000 0.999 193 S CB -0.205 62.777 63.200 -0.364 0.000 0.844 193 S HN 0.434 nan 8.310 nan 0.000 0.459 194 E N -0.013 120.016 120.200 -0.285 0.000 2.160 194 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 194 E C 0.070 176.245 176.600 -0.709 0.000 0.991 194 E CA 0.943 57.046 56.400 -0.495 0.000 0.810 194 E CB -0.010 29.349 29.700 -0.568 0.000 0.742 194 E HN 0.534 nan 8.360 nan 0.000 0.466 195 F N 0.565 120.479 119.950 -0.061 0.000 2.837 195 F HA 0.277 4.804 4.527 -0.000 0.000 0.298 195 F C 0.514 176.311 175.800 -0.005 0.000 1.161 195 F CA -0.518 57.464 58.000 -0.030 0.000 1.353 195 F CB 0.236 39.221 39.000 -0.024 0.000 0.951 195 F HN -0.188 nan 8.300 nan 0.000 0.508 196 R N 2.199 122.707 120.500 0.014 0.000 2.489 196 R HA 0.062 4.402 4.340 -0.000 0.000 0.287 196 R C 0.294 176.612 176.300 0.030 0.000 1.053 196 R CA -0.205 55.897 56.100 0.003 0.000 1.036 196 R CB 0.479 30.554 30.300 -0.375 0.000 0.966 196 R HN 0.107 nan 8.270 nan 0.000 0.432 197 K N 6.086 126.543 120.400 0.095 0.000 2.316 197 K HA 0.152 4.472 4.320 -0.000 0.000 0.289 197 K C -0.417 176.204 176.600 0.036 0.000 1.070 197 K CA -0.270 56.059 56.287 0.069 0.000 0.928 197 K CB 0.447 33.000 32.500 0.088 0.000 1.039 197 K HN 0.528 nan 8.250 nan 0.000 0.480 198 I N 0.000 120.576 120.570 0.010 0.000 2.984 198 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 198 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 198 I CB 0.000 37.983 38.000 -0.029 0.000 1.214 198 I HN 0.000 nan 8.210 nan 0.000 0.494