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 1hqv_1_A DATA FIRST_RESID 8 DATA SEQUENCE PGPGGGPGPA XXXALPDQSF LWNVFQRVDK DRSGVISDNE LQQALSNGTW DATA SEQUENCE TPFNPVTVRS IISMFDRENK AGVNFSEFTG VWKYITDWQN VFRTYDRDNS DATA SEQUENCE GMIDKNELKQ ALSGFGYRLS DQFHDILIRK FDRQGRGQIA FDDFIQGCIV DATA SEQUENCE LQRLTDIFRR YDTDQDGWIQ VSYEQYLSMV F 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.296 177.300 -0.006 0.000 1.155 8 P CA 0.000 63.118 63.100 0.030 0.000 0.800 8 P CB 0.000 31.724 31.700 0.040 0.000 0.726 9 G N 0.732 109.507 108.800 -0.043 0.000 2.652 9 G HA2 0.274 4.235 3.960 0.001 0.000 0.187 9 G HA3 0.274 4.235 3.960 0.001 0.000 0.187 9 G C -1.977 172.824 174.900 -0.165 0.000 1.219 9 G CA -0.118 44.906 45.100 -0.128 0.000 0.667 9 G HN 0.274 nan 8.290 nan 0.000 0.781 10 P HA 0.252 nan 4.420 nan 0.000 0.283 10 P C 0.239 177.407 177.300 -0.220 0.000 1.388 10 P CA 0.964 63.954 63.100 -0.183 0.000 0.977 10 P CB 0.130 31.777 31.700 -0.088 0.000 1.287 11 G N -1.512 107.076 108.800 -0.353 0.000 4.465 11 G HA2 0.479 4.439 3.960 0.001 0.000 0.330 11 G HA3 0.479 4.439 3.960 0.001 0.000 0.330 11 G C 0.594 175.091 174.900 -0.672 0.000 1.475 11 G CA 0.105 44.688 45.100 -0.863 0.000 0.955 11 G HN 0.691 nan 8.290 nan 0.000 0.516 12 G N 1.276 109.867 108.800 -0.349 0.000 2.710 12 G HA2 0.171 4.132 3.960 0.001 0.000 1.014 12 G HA3 0.171 4.132 3.960 0.001 0.000 1.014 12 G C 1.181 175.978 174.900 -0.171 0.000 1.220 12 G CA 0.289 45.274 45.100 -0.191 0.000 0.825 12 G HN 1.238 nan 8.290 nan 0.000 0.779 13 G N 0.112 108.860 108.800 -0.087 0.000 2.771 13 G HA2 0.398 4.358 3.960 0.001 0.000 0.242 13 G HA3 0.398 4.358 3.960 0.001 0.000 0.242 13 G C -0.553 174.302 174.900 -0.075 0.000 1.233 13 G CA 0.362 45.427 45.100 -0.059 0.000 0.858 13 G HN 0.673 nan 8.290 nan 0.000 0.591 14 P HA 0.224 nan 4.420 nan 0.000 0.309 14 P C 0.716 177.910 177.300 -0.178 0.000 1.423 14 P CA 0.987 64.035 63.100 -0.087 0.000 0.814 14 P CB 0.269 31.928 31.700 -0.068 0.000 1.900 15 G N -2.024 106.610 108.800 -0.276 0.000 2.793 15 G HA2 0.404 4.364 3.960 0.001 0.000 0.248 15 G HA3 0.404 4.364 3.960 0.001 0.000 0.248 15 G C -2.717 171.844 174.900 -0.565 0.000 1.198 15 G CA -0.522 44.212 45.100 -0.610 0.000 0.865 15 G HN 0.176 nan 8.290 nan 0.000 0.534 16 P HA 0.460 nan 4.420 nan 0.000 0.238 16 P C 0.303 177.078 177.300 -0.875 0.000 1.679 16 P CA 1.429 63.858 63.100 -1.119 0.000 1.080 16 P CB -0.275 30.073 31.700 -2.254 0.000 1.961 22 L N 0.296 121.570 121.223 0.085 0.000 2.609 22 L HA 0.280 4.620 4.340 0.001 0.000 0.230 22 L C -1.479 175.339 176.870 -0.086 0.000 1.064 22 L CA 0.841 55.686 54.840 0.008 0.000 0.873 22 L CB -0.690 41.390 42.059 0.035 0.000 1.139 22 L HN 0.580 nan 8.230 nan 0.000 0.490 23 P HA 0.223 nan 4.420 nan 0.000 0.282 23 P C -1.007 176.213 177.300 -0.133 0.000 1.249 23 P CA -0.338 62.599 63.100 -0.272 0.000 0.806 23 P CB 0.963 32.346 31.700 -0.528 0.000 0.984 24 D N -0.076 120.303 120.400 -0.035 0.000 2.377 24 D HA -0.025 4.615 4.640 0.001 0.000 0.245 24 D C 1.214 177.583 176.300 0.114 0.000 1.196 24 D CA -0.401 53.620 54.000 0.036 0.000 0.962 24 D CB 0.502 41.334 40.800 0.052 0.000 1.127 24 D HN 0.501 nan 8.370 nan 0.000 0.471 25 Q N 0.234 120.114 119.800 0.133 0.000 2.096 25 Q HA -0.258 4.082 4.340 0.001 0.000 0.204 25 Q C 1.850 178.029 176.000 0.298 0.000 0.982 25 Q CA 2.086 58.040 55.803 0.251 0.000 0.850 25 Q CB -0.259 28.603 28.738 0.207 0.000 0.901 25 Q HN 0.528 nan 8.270 nan 0.000 0.422 26 S N -0.562 115.264 115.700 0.211 0.000 2.359 26 S HA -0.223 4.247 4.470 0.001 0.000 0.223 26 S C 1.574 176.307 174.600 0.222 0.000 1.039 26 S CA 1.419 59.753 58.200 0.224 0.000 1.042 26 S CB -0.674 62.624 63.200 0.163 0.000 0.915 26 S HN 0.582 nan 8.310 nan 0.000 0.439 27 F N 2.113 122.112 119.950 0.082 0.000 2.027 27 F HA -0.133 4.395 4.527 0.002 0.000 0.297 27 F C 1.955 177.804 175.800 0.080 0.000 1.129 27 F CA 2.013 60.039 58.000 0.043 0.000 1.195 27 F CB -0.567 38.419 39.000 -0.023 0.000 0.960 27 F HN 0.214 nan 8.300 nan 0.000 0.485 28 L N -0.699 120.640 121.223 0.192 0.000 2.275 28 L HA -0.237 4.104 4.340 0.001 0.000 0.215 28 L C 2.400 179.575 176.870 0.508 0.000 1.119 28 L CA 1.112 56.092 54.840 0.233 0.000 0.790 28 L CB -0.859 41.317 42.059 0.195 0.000 0.919 28 L HN 0.584 nan 8.230 nan 0.000 0.443 29 W N 1.397 122.753 121.300 0.094 0.000 2.443 29 W HA -0.160 4.500 4.660 -0.000 0.000 0.296 29 W C 1.867 178.319 176.519 -0.112 0.000 1.202 29 W CA 1.017 58.180 57.345 -0.303 0.000 1.312 29 W CB -0.117 29.021 29.460 -0.536 0.000 1.120 29 W HN 0.212 nan 8.180 nan 0.000 0.536 30 N N 0.340 118.880 118.700 -0.266 0.000 2.166 30 N HA -0.193 4.547 4.740 0.001 0.000 0.186 30 N C 1.730 177.037 175.510 -0.339 0.000 1.019 30 N CA 1.749 54.556 53.050 -0.405 0.000 0.856 30 N CB -0.281 38.037 38.487 -0.282 0.000 0.993 30 N HN -0.093 nan 8.380 nan 0.000 0.426 31 V N 0.977 120.739 119.914 -0.253 0.000 2.261 31 V HA -0.242 3.879 4.120 0.001 0.000 0.246 31 V C 1.832 177.855 176.094 -0.119 0.000 1.047 31 V CA 1.553 63.766 62.300 -0.146 0.000 1.015 31 V CB -0.705 31.123 31.823 0.008 0.000 0.642 31 V HN 0.277 nan 8.190 nan 0.000 0.446 32 F N 0.978 120.850 119.950 -0.131 0.000 2.063 32 F HA -0.334 4.194 4.527 0.001 0.000 0.298 32 F C 2.575 178.117 175.800 -0.430 0.000 1.109 32 F CA 2.374 60.176 58.000 -0.329 0.000 1.212 32 F CB -0.393 38.640 39.000 0.055 0.000 0.973 32 F HN 0.160 nan 8.300 nan 0.000 0.480 33 Q N -0.325 119.195 119.800 -0.466 0.000 2.181 33 Q HA -0.220 4.120 4.340 0.001 0.000 0.205 33 Q C 2.266 178.002 176.000 -0.440 0.000 0.980 33 Q CA 1.923 57.393 55.803 -0.555 0.000 0.862 33 Q CB -0.182 28.130 28.738 -0.709 0.000 0.905 33 Q HN 0.489 nan 8.270 nan 0.000 0.429 34 R N -0.582 119.691 120.500 -0.377 0.000 2.075 34 R HA -0.037 4.303 4.340 0.001 0.000 0.226 34 R C 2.273 178.393 176.300 -0.301 0.000 1.114 34 R CA 1.112 57.042 56.100 -0.284 0.000 0.972 34 R CB -0.176 29.995 30.300 -0.214 0.000 0.869 34 R HN 0.090 nan 8.270 nan 0.000 0.437 35 V N 1.545 121.227 119.914 -0.386 0.000 2.427 35 V HA -0.183 3.937 4.120 0.001 0.000 0.248 35 V C 0.820 176.655 176.094 -0.431 0.000 1.051 35 V CA 1.507 63.575 62.300 -0.387 0.000 1.048 35 V CB -0.464 31.067 31.823 -0.487 0.000 0.666 35 V HN 0.260 nan 8.190 nan 0.000 0.456 36 D N 0.025 120.065 120.400 -0.600 0.000 2.608 36 D HA 0.054 4.694 4.640 0.001 0.000 0.224 36 D C 1.376 177.487 176.300 -0.315 0.000 1.123 36 D CA 0.167 53.853 54.000 -0.523 0.000 1.030 36 D CB 0.037 40.377 40.800 -0.767 0.000 1.093 36 D HN 0.273 nan 8.370 nan 0.000 0.497 37 K N 0.674 120.933 120.400 -0.234 0.000 2.057 37 K HA -0.150 4.170 4.320 0.001 0.000 0.207 37 K C 1.314 177.841 176.600 -0.123 0.000 1.049 37 K CA 1.498 57.687 56.287 -0.163 0.000 0.931 37 K CB 0.025 32.447 32.500 -0.129 0.000 0.714 37 K HN 0.416 nan 8.250 nan 0.000 0.440 38 D N 0.416 120.751 120.400 -0.107 0.000 2.363 38 D HA -0.106 4.534 4.640 0.001 0.000 0.226 38 D C -0.070 176.193 176.300 -0.062 0.000 1.020 38 D CA 0.216 54.173 54.000 -0.071 0.000 0.892 38 D CB -0.202 40.565 40.800 -0.054 0.000 0.900 38 D HN 0.079 nan 8.370 nan 0.000 0.531 39 R N -0.587 119.861 120.500 -0.087 0.000 3.758 39 R HA -0.203 4.137 4.340 0.001 0.000 0.299 39 R C 1.152 177.453 176.300 0.000 0.000 1.182 39 R CA 0.858 56.926 56.100 -0.055 0.000 0.809 39 R CB -2.850 27.425 30.300 -0.043 0.000 1.249 39 R HN 0.467 nan 8.270 nan 0.000 0.497 40 S N -1.031 114.667 115.700 -0.004 0.000 2.507 40 S HA 0.047 4.517 4.470 0.001 0.000 0.235 40 S C 1.641 176.292 174.600 0.086 0.000 0.988 40 S CA 0.945 59.163 58.200 0.030 0.000 0.944 40 S CB 0.579 63.788 63.200 0.015 0.000 0.762 40 S HN 0.941 nan 8.310 nan 0.000 0.526 41 G N -0.453 108.432 108.800 0.142 0.000 2.195 41 G HA2 -0.203 3.757 3.960 0.001 0.000 0.246 41 G HA3 -0.203 3.757 3.960 0.001 0.000 0.246 41 G C -0.019 175.103 174.900 0.370 0.000 0.984 41 G CA -0.030 45.239 45.100 0.281 0.000 0.633 41 G HN 0.925 nan 8.290 nan 0.000 0.525 42 V N 1.519 121.567 119.914 0.224 0.000 2.638 42 V HA 0.574 4.695 4.120 0.001 0.000 0.306 42 V C 0.281 176.405 176.094 0.051 0.000 1.052 42 V CA -0.888 61.542 62.300 0.217 0.000 0.885 42 V CB 2.034 33.940 31.823 0.138 0.000 0.999 42 V HN 0.290 nan 8.190 nan 0.000 0.424 43 I N 4.129 124.715 120.570 0.027 0.000 2.371 43 I HA 0.352 4.523 4.170 0.001 0.000 0.290 43 I C 0.797 176.898 176.117 -0.027 0.000 1.028 43 I CA 0.308 61.529 61.300 -0.132 0.000 1.345 43 I CB 1.576 39.430 38.000 -0.243 0.000 1.407 43 I HN 0.829 nan 8.210 nan 0.000 0.501 44 S N 3.706 119.376 115.700 -0.050 0.000 2.713 44 S HA 0.259 4.730 4.470 0.001 0.000 0.283 44 S C 0.781 175.370 174.600 -0.018 0.000 1.161 44 S CA -0.806 57.385 58.200 -0.015 0.000 0.999 44 S CB 1.718 64.906 63.200 -0.018 0.000 1.039 44 S HN 0.588 nan 8.310 nan 0.000 0.548 45 D N 1.048 121.448 120.400 0.000 0.000 2.149 45 D HA -0.199 4.441 4.640 0.001 0.000 0.194 45 D C 1.580 177.872 176.300 -0.013 0.000 1.001 45 D CA 1.311 55.312 54.000 0.001 0.000 0.849 45 D CB -0.266 40.541 40.800 0.012 0.000 0.939 45 D HN 0.662 nan 8.370 nan 0.000 0.449 46 N N 1.141 119.830 118.700 -0.017 0.000 2.188 46 N HA -0.145 4.595 4.740 0.001 0.000 0.184 46 N C 1.475 176.959 175.510 -0.043 0.000 1.018 46 N CA 0.884 53.921 53.050 -0.022 0.000 0.858 46 N CB 0.223 38.699 38.487 -0.019 0.000 0.989 46 N HN 0.314 nan 8.380 nan 0.000 0.426 47 E N 0.272 120.431 120.200 -0.068 0.000 2.107 47 E HA -0.131 4.220 4.350 0.001 0.000 0.191 47 E C 1.934 178.467 176.600 -0.111 0.000 0.982 47 E CA 0.387 56.725 56.400 -0.104 0.000 0.809 47 E CB -0.040 29.568 29.700 -0.154 0.000 0.756 47 E HN 0.176 nan 8.360 nan 0.000 0.459 48 L N 1.620 122.786 121.223 -0.096 0.000 2.017 48 L HA -0.233 4.108 4.340 0.001 0.000 0.208 48 L C 2.465 179.271 176.870 -0.106 0.000 1.073 48 L CA 1.882 56.668 54.840 -0.089 0.000 0.745 48 L CB -0.561 41.465 42.059 -0.054 0.000 0.894 48 L HN 0.091 nan 8.230 nan 0.000 0.432 49 Q N -0.750 118.999 119.800 -0.085 0.000 2.096 49 Q HA -0.321 4.019 4.340 0.001 0.000 0.208 49 Q C 2.123 178.108 176.000 -0.026 0.000 0.993 49 Q CA 2.549 58.320 55.803 -0.053 0.000 0.862 49 Q CB -0.196 28.549 28.738 0.012 0.000 0.915 49 Q HN 0.697 nan 8.270 nan 0.000 0.416 50 Q N -1.049 118.731 119.800 -0.033 0.000 2.291 50 Q HA -0.092 4.248 4.340 0.001 0.000 0.205 50 Q C 1.737 177.715 176.000 -0.037 0.000 0.970 50 Q CA 0.963 56.750 55.803 -0.027 0.000 0.876 50 Q CB 0.041 28.755 28.738 -0.041 0.000 0.935 50 Q HN 0.430 nan 8.270 nan 0.000 0.455 51 A N 0.417 123.204 122.820 -0.056 0.000 1.984 51 A HA 0.116 4.437 4.320 0.001 0.000 0.214 51 A C 1.042 178.608 177.584 -0.030 0.000 1.173 51 A CA 0.075 52.088 52.037 -0.041 0.000 0.673 51 A CB 0.043 19.021 19.000 -0.037 0.000 0.830 51 A HN 0.154 nan 8.150 nan 0.000 0.453 52 L N -0.140 121.032 121.223 -0.086 0.000 2.466 52 L HA 0.424 4.765 4.340 0.001 0.000 0.257 52 L C 0.397 177.344 176.870 0.129 0.000 1.189 52 L CA -0.242 54.532 54.840 -0.110 0.000 0.813 52 L CB 1.152 42.798 42.059 -0.687 0.000 1.118 52 L HN 0.208 nan 8.230 nan 0.000 0.471 53 S N 0.023 115.901 115.700 0.297 0.000 2.677 53 S HA 0.279 4.749 4.470 0.001 0.000 0.283 53 S C 0.039 174.832 174.600 0.322 0.000 1.159 53 S CA -0.898 57.446 58.200 0.239 0.000 1.001 53 S CB 0.940 64.154 63.200 0.023 0.000 1.032 53 S HN 0.697 nan 8.310 nan 0.000 0.487 54 N N 3.350 122.136 118.700 0.143 0.000 2.336 54 N HA 0.213 4.953 4.740 0.001 0.000 0.189 54 N C 1.335 176.809 175.510 -0.059 0.000 1.113 54 N CA 0.581 53.597 53.050 -0.057 0.000 0.858 54 N CB -0.120 38.174 38.487 -0.322 0.000 0.970 54 N HN 1.086 nan 8.380 nan 0.000 0.471 55 G N -0.120 108.634 108.800 -0.076 0.000 2.196 55 G HA2 -0.358 3.602 3.960 0.001 0.000 0.268 55 G HA3 -0.358 3.602 3.960 0.001 0.000 0.268 55 G C 0.823 175.706 174.900 -0.027 0.000 0.975 55 G CA 1.179 46.216 45.100 -0.105 0.000 0.648 55 G HN 0.720 nan 8.290 nan 0.000 0.538 56 T N -4.878 109.690 114.554 0.023 0.000 3.092 56 T HA 0.311 4.662 4.350 0.001 0.000 0.258 56 T C 1.033 175.934 174.700 0.335 0.000 1.031 56 T CA 0.584 62.788 62.100 0.174 0.000 0.925 56 T CB -0.322 68.607 68.868 0.102 0.000 1.036 56 T HN 1.238 nan 8.240 nan 0.000 0.544 57 W N 1.474 122.781 121.300 0.012 0.000 3.456 57 W HA -0.247 4.413 4.660 0.001 0.000 0.314 57 W C 0.350 176.877 176.519 0.014 0.000 1.192 57 W CA 0.756 58.111 57.345 0.016 0.000 0.654 57 W CB -2.570 26.897 29.460 0.012 0.000 2.251 57 W HN 0.672 nan 8.180 nan 0.000 1.360 58 T N -3.565 111.080 114.554 0.153 0.000 2.924 58 T HA 0.743 5.093 4.350 0.001 0.000 0.291 58 T C -2.422 172.318 174.700 0.067 0.000 1.045 58 T CA -2.390 59.771 62.100 0.103 0.000 1.015 58 T CB 2.800 71.711 68.868 0.071 0.000 1.103 58 T HN -0.313 nan 8.240 nan 0.000 0.496 59 P HA 0.157 nan 4.420 nan 0.000 0.265 59 P C -0.581 176.779 177.300 0.100 0.000 1.193 59 P CA -0.294 62.858 63.100 0.085 0.000 0.765 59 P CB -0.011 31.731 31.700 0.071 0.000 0.823 60 F N 3.361 123.309 119.950 -0.004 0.000 2.590 60 F HA -0.062 4.465 4.527 0.000 0.000 0.389 60 F C 1.340 177.129 175.800 -0.019 0.000 1.049 60 F CA -0.161 57.831 58.000 -0.013 0.000 1.199 60 F CB 0.035 39.028 39.000 -0.013 0.000 1.058 60 F HN 0.299 nan 8.300 nan 0.000 0.556 61 N N 8.828 127.485 118.700 -0.071 0.000 2.090 61 N HA -0.129 4.611 4.740 0.001 0.000 0.287 61 N C -1.441 174.165 175.510 0.160 0.000 1.383 61 N CA -0.605 52.449 53.050 0.006 0.000 0.899 61 N CB 0.470 38.886 38.487 -0.119 0.000 1.251 61 N HN 0.375 nan 8.380 nan 0.000 0.492 62 P HA -0.191 nan 4.420 nan 0.000 0.217 62 P C 1.329 178.676 177.300 0.079 0.000 1.148 62 P CA 0.976 64.134 63.100 0.097 0.000 0.828 62 P CB 0.287 32.023 31.700 0.060 0.000 0.783 63 V N 0.382 120.334 119.914 0.065 0.000 2.358 63 V HA -0.183 3.938 4.120 0.001 0.000 0.246 63 V C 2.662 178.791 176.094 0.058 0.000 1.047 63 V CA 2.569 64.900 62.300 0.051 0.000 1.035 63 V CB -1.998 29.852 31.823 0.046 0.000 0.658 63 V HN 0.191 nan 8.190 nan 0.000 0.452 64 T N 0.048 114.650 114.554 0.080 0.000 2.777 64 T HA -0.124 4.227 4.350 0.001 0.000 0.266 64 T C 1.986 176.748 174.700 0.103 0.000 1.040 64 T CA 1.455 63.606 62.100 0.086 0.000 1.141 64 T CB -0.196 68.753 68.868 0.135 0.000 0.868 64 T HN 0.287 nan 8.240 nan 0.000 0.444 65 V N 1.540 121.528 119.914 0.123 0.000 2.343 65 V HA -0.174 3.946 4.120 0.001 0.000 0.247 65 V C 2.679 178.798 176.094 0.041 0.000 1.051 65 V CA 1.612 63.935 62.300 0.038 0.000 1.036 65 V CB -0.580 31.260 31.823 0.028 0.000 0.654 65 V HN 0.225 nan 8.190 nan 0.000 0.451 66 R N 0.723 121.252 120.500 0.048 0.000 2.070 66 R HA -0.125 4.216 4.340 0.001 0.000 0.233 66 R C 2.566 178.891 176.300 0.043 0.000 1.137 66 R CA 2.098 58.222 56.100 0.040 0.000 0.945 66 R CB -0.987 29.333 30.300 0.034 0.000 0.845 66 R HN 0.492 nan 8.270 nan 0.000 0.430 67 S N 0.091 115.816 115.700 0.042 0.000 2.370 67 S HA -0.120 4.351 4.470 0.001 0.000 0.226 67 S C 1.915 176.546 174.600 0.052 0.000 1.033 67 S CA 1.553 59.775 58.200 0.036 0.000 1.011 67 S CB -0.306 62.911 63.200 0.029 0.000 0.852 67 S HN 0.292 nan 8.310 nan 0.000 0.457 68 I N 1.074 121.693 120.570 0.080 0.000 2.315 68 I HA -0.151 4.019 4.170 0.001 0.000 0.248 68 I C 1.949 178.168 176.117 0.170 0.000 1.117 68 I CA 0.768 62.144 61.300 0.127 0.000 1.404 68 I CB -0.305 37.769 38.000 0.123 0.000 1.071 68 I HN 0.261 nan 8.210 nan 0.000 0.419 69 I N 0.836 121.474 120.570 0.113 0.000 2.163 69 I HA -0.240 3.930 4.170 0.001 0.000 0.240 69 I C 2.764 178.955 176.117 0.123 0.000 1.081 69 I CA 1.966 63.340 61.300 0.123 0.000 1.353 69 I CB -1.231 36.816 38.000 0.078 0.000 1.054 69 I HN 0.302 nan 8.210 nan 0.000 0.407 70 S N -0.168 115.575 115.700 0.071 0.000 2.507 70 S HA -0.065 4.405 4.470 0.001 0.000 0.235 70 S C 1.869 176.468 174.600 -0.001 0.000 0.988 70 S CA 0.600 58.821 58.200 0.036 0.000 0.944 70 S CB -0.372 62.837 63.200 0.016 0.000 0.762 70 S HN 0.370 nan 8.310 nan 0.000 0.526 71 M N -0.371 119.228 119.600 -0.001 0.000 2.334 71 M HA 0.233 4.713 4.480 0.001 0.000 0.266 71 M C 0.732 176.823 176.300 -0.349 0.000 1.082 71 M CA 1.227 56.416 55.300 -0.185 0.000 1.141 71 M CB -0.095 32.351 32.600 -0.257 0.000 1.380 71 M HN 0.354 nan 8.290 nan 0.000 0.440 72 F N -0.762 119.150 119.950 -0.062 0.000 2.704 72 F HA 0.140 4.667 4.527 0.000 0.000 0.304 72 F C 0.488 176.295 175.800 0.012 0.000 1.094 72 F CA -0.613 57.372 58.000 -0.025 0.000 1.275 72 F CB 0.127 39.126 39.000 -0.001 0.000 1.073 72 F HN -0.048 nan 8.300 nan 0.000 0.586 73 D N 0.484 120.972 120.400 0.147 0.000 2.339 73 D HA 0.201 4.842 4.640 0.001 0.000 0.241 73 D C 1.137 177.465 176.300 0.047 0.000 1.183 73 D CA 0.101 54.165 54.000 0.107 0.000 0.859 73 D CB 0.821 41.678 40.800 0.095 0.000 1.067 73 D HN 0.081 nan 8.370 nan 0.000 0.484 74 R N 2.428 122.954 120.500 0.042 0.000 2.046 74 R HA 0.017 4.357 4.340 0.001 0.000 0.223 74 R C 0.531 176.841 176.300 0.017 0.000 1.179 74 R CA 0.413 56.521 56.100 0.014 0.000 0.952 74 R CB -0.221 30.085 30.300 0.011 0.000 0.843 74 R HN 0.561 nan 8.270 nan 0.000 0.439 75 E N 3.179 123.395 120.200 0.027 0.000 1.858 75 E HA -0.086 4.264 4.350 0.001 0.000 0.278 75 E C -0.917 175.700 176.600 0.028 0.000 1.172 75 E CA 0.039 56.454 56.400 0.025 0.000 1.127 75 E CB -0.885 28.832 29.700 0.028 0.000 1.084 75 E HN 0.247 nan 8.360 nan 0.000 0.455 76 N N 3.359 122.072 118.700 0.021 0.000 2.673 76 N HA -0.222 4.519 4.740 0.001 0.000 0.291 76 N C 0.093 175.620 175.510 0.027 0.000 1.200 76 N CA 0.505 53.568 53.050 0.022 0.000 0.921 76 N CB 0.071 38.566 38.487 0.013 0.000 1.137 76 N HN 0.519 nan 8.380 nan 0.000 0.575 77 K N 1.811 122.233 120.400 0.037 0.000 2.592 77 K HA 0.323 4.644 4.320 0.001 0.000 0.203 77 K C 0.292 176.918 176.600 0.043 0.000 1.070 77 K CA 0.019 56.330 56.287 0.040 0.000 1.062 77 K CB 0.621 33.151 32.500 0.051 0.000 0.814 77 K HN 0.273 nan 8.250 nan 0.000 0.502 78 A N 0.340 123.183 122.820 0.039 0.000 2.511 78 A HA -0.024 4.296 4.320 0.001 0.000 0.297 78 A C 0.563 178.175 177.584 0.047 0.000 1.476 78 A CA 0.906 52.966 52.037 0.037 0.000 0.757 78 A CB -1.915 17.101 19.000 0.026 0.000 1.072 78 A HN 0.978 nan 8.150 nan 0.000 0.413 79 G N -2.840 106.001 108.800 0.068 0.000 2.315 79 G HA2 0.703 4.663 3.960 0.001 0.000 0.294 79 G HA3 0.703 4.663 3.960 0.001 0.000 0.294 79 G C -0.647 174.330 174.900 0.129 0.000 1.300 79 G CA 0.272 45.424 45.100 0.086 0.000 0.843 79 G HN 2.118 nan 8.290 nan 0.000 0.527 80 V N -1.645 118.375 119.914 0.176 0.000 3.007 80 V HA 0.894 5.014 4.120 0.001 0.000 0.311 80 V C -0.258 176.029 176.094 0.322 0.000 1.120 80 V CA -0.710 61.734 62.300 0.240 0.000 0.980 80 V CB 1.534 33.535 31.823 0.296 0.000 1.033 80 V HN 1.414 nan 8.190 nan 0.000 0.429 81 N N 1.269 120.135 118.700 0.278 0.000 2.538 81 N HA 0.418 5.158 4.740 0.001 0.000 0.292 81 N C 0.560 176.162 175.510 0.153 0.000 1.262 81 N CA -0.485 52.714 53.050 0.249 0.000 0.976 81 N CB 0.259 38.821 38.487 0.126 0.000 1.161 81 N HN 0.630 nan 8.380 nan 0.000 0.598 82 F N 0.333 119.993 119.950 -0.484 0.000 2.025 82 F HA -0.223 4.304 4.527 0.000 0.000 0.297 82 F C 2.574 178.343 175.800 -0.051 0.000 1.132 82 F CA 2.228 59.859 58.000 -0.615 0.000 1.191 82 F CB -1.056 37.567 39.000 -0.629 0.000 0.963 82 F HN 0.560 nan 8.300 nan 0.000 0.481 83 S N -0.134 115.359 115.700 -0.346 0.000 2.368 83 S HA -0.301 4.169 4.470 0.001 0.000 0.226 83 S C 1.969 176.473 174.600 -0.160 0.000 1.044 83 S CA 2.054 60.042 58.200 -0.354 0.000 1.062 83 S CB -0.635 62.478 63.200 -0.144 0.000 0.931 83 S HN 0.658 nan 8.310 nan 0.000 0.440 84 E N -0.455 119.756 120.200 0.019 0.000 2.150 84 E HA -0.091 4.260 4.350 0.001 0.000 0.193 84 E C 1.768 178.462 176.600 0.158 0.000 0.985 84 E CA 1.097 57.587 56.400 0.151 0.000 0.814 84 E CB -0.300 29.529 29.700 0.215 0.000 0.752 84 E HN 0.672 nan 8.360 nan 0.000 0.466 85 F N 2.339 122.313 119.950 0.040 0.000 2.134 85 F HA -0.208 4.319 4.527 0.001 0.000 0.299 85 F C 2.485 178.314 175.800 0.049 0.000 1.097 85 F CA 1.931 59.996 58.000 0.109 0.000 1.264 85 F CB -0.778 38.455 39.000 0.387 0.000 1.001 85 F HN -0.014 nan 8.300 nan 0.000 0.479 86 T N -2.253 112.146 114.554 -0.258 0.000 2.849 86 T HA -0.083 4.268 4.350 0.001 0.000 0.270 86 T C 2.265 176.881 174.700 -0.140 0.000 1.066 86 T CA 1.154 63.080 62.100 -0.291 0.000 1.130 86 T CB -1.436 67.245 68.868 -0.311 0.000 0.864 86 T HN 0.329 nan 8.240 nan 0.000 0.481 87 G N 0.829 109.558 108.800 -0.118 0.000 2.394 87 G HA2 -0.044 3.917 3.960 0.001 0.000 0.215 87 G HA3 -0.044 3.917 3.960 0.001 0.000 0.215 87 G C 1.615 176.131 174.900 -0.639 0.000 1.165 87 G CA 0.669 45.749 45.100 -0.034 0.000 0.784 87 G HN 0.473 nan 8.290 nan 0.000 0.535 88 V N -0.237 119.134 119.914 -0.905 0.000 2.295 88 V HA -0.159 3.961 4.120 0.001 0.000 0.246 88 V C 2.255 178.117 176.094 -0.388 0.000 1.049 88 V CA 1.871 63.655 62.300 -0.859 0.000 1.024 88 V CB -0.624 30.972 31.823 -0.379 0.000 0.648 88 V HN 0.615 nan 8.190 nan 0.000 0.447 89 W N 1.557 122.473 121.300 -0.640 0.000 2.317 89 W HA -0.332 4.328 4.660 -0.001 0.000 0.318 89 W C 2.634 179.053 176.519 -0.167 0.000 1.227 89 W CA 2.670 59.752 57.345 -0.438 0.000 1.269 89 W CB -0.221 28.919 29.460 -0.533 0.000 1.155 89 W HN 0.095 nan 8.180 nan 0.000 0.484 90 K N -0.562 119.937 120.400 0.165 0.000 2.063 90 K HA -0.292 4.028 4.320 0.001 0.000 0.208 90 K C 2.089 178.684 176.600 -0.009 0.000 1.048 90 K CA 2.110 58.457 56.287 0.101 0.000 0.928 90 K CB -1.543 31.106 32.500 0.248 0.000 0.713 90 K HN 0.380 nan 8.250 nan 0.000 0.442 91 Y N 0.329 120.585 120.300 -0.072 0.000 2.181 91 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 91 Y C 1.725 177.713 175.900 0.147 0.000 1.146 91 Y CA 1.561 59.703 58.100 0.070 0.000 1.164 91 Y CB -0.043 38.488 38.460 0.118 0.000 0.982 91 Y HN 0.035 nan 8.280 nan 0.000 0.515 92 I N -0.656 119.923 120.570 0.016 0.000 2.353 92 I HA -0.239 3.932 4.170 0.001 0.000 0.248 92 I C 2.163 178.274 176.117 -0.010 0.000 1.119 92 I CA 1.629 62.958 61.300 0.048 0.000 1.417 92 I CB -1.563 36.419 38.000 -0.030 0.000 1.078 92 I HN 0.229 nan 8.210 nan 0.000 0.421 93 T N 0.766 115.134 114.554 -0.310 0.000 2.708 93 T HA -0.157 4.194 4.350 0.001 0.000 0.266 93 T C 1.520 176.124 174.700 -0.160 0.000 1.037 93 T CA 1.456 63.324 62.100 -0.387 0.000 1.146 93 T CB -0.223 68.151 68.868 -0.825 0.000 0.865 93 T HN 0.274 nan 8.240 nan 0.000 0.435 94 D N 0.018 120.328 120.400 -0.150 0.000 2.144 94 D HA -0.083 4.557 4.640 0.001 0.000 0.199 94 D C 1.742 177.988 176.300 -0.089 0.000 0.984 94 D CA 0.874 54.788 54.000 -0.144 0.000 0.834 94 D CB -0.292 40.373 40.800 -0.225 0.000 0.955 94 D HN 0.553 nan 8.370 nan 0.000 0.465 95 W N 1.522 122.811 121.300 -0.018 0.000 2.388 95 W HA -0.090 4.571 4.660 0.002 0.000 0.294 95 W C 2.651 179.444 176.519 0.457 0.000 1.212 95 W CA 0.469 57.929 57.345 0.191 0.000 1.271 95 W CB -0.062 29.454 29.460 0.093 0.000 1.126 95 W HN 0.036 nan 8.180 nan 0.000 0.535 96 Q N -0.155 119.921 119.800 0.461 0.000 2.084 96 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 96 Q C 1.890 177.992 176.000 0.169 0.000 0.978 96 Q CA 1.214 57.060 55.803 0.071 0.000 0.844 96 Q CB -0.528 28.092 28.738 -0.196 0.000 0.898 96 Q HN 0.317 nan 8.270 nan 0.000 0.426 97 N N 0.316 119.091 118.700 0.125 0.000 2.084 97 N HA -0.122 4.618 4.740 0.001 0.000 0.190 97 N C 1.956 177.563 175.510 0.163 0.000 1.030 97 N CA 1.022 54.124 53.050 0.086 0.000 0.849 97 N CB -0.307 38.195 38.487 0.025 0.000 1.012 97 N HN 0.043 nan 8.380 nan 0.000 0.423 98 V N 1.298 121.379 119.914 0.278 0.000 2.287 98 V HA -0.233 3.887 4.120 0.001 0.000 0.248 98 V C 2.072 178.486 176.094 0.533 0.000 1.053 98 V CA 1.426 63.990 62.300 0.440 0.000 1.027 98 V CB -0.653 31.509 31.823 0.566 0.000 0.646 98 V HN 0.148 nan 8.190 nan 0.000 0.447 99 F N 1.266 121.485 119.950 0.449 0.000 2.069 99 F HA -0.222 4.305 4.527 0.000 0.000 0.298 99 F C 2.616 178.439 175.800 0.037 0.000 1.113 99 F CA 1.949 60.076 58.000 0.212 0.000 1.214 99 F CB -0.292 38.874 39.000 0.276 0.000 0.978 99 F HN 0.008 nan 8.300 nan 0.000 0.474 100 R N -0.893 119.680 120.500 0.123 0.000 2.115 100 R HA -0.111 4.230 4.340 0.001 0.000 0.230 100 R C 2.080 178.297 176.300 -0.137 0.000 1.111 100 R CA 1.672 57.749 56.100 -0.037 0.000 0.976 100 R CB -0.955 29.351 30.300 0.011 0.000 0.870 100 R HN 0.271 nan 8.270 nan 0.000 0.445 101 T N 0.254 114.722 114.554 -0.143 0.000 2.708 101 T HA -0.146 4.205 4.350 0.001 0.000 0.266 101 T C 1.274 175.677 174.700 -0.495 0.000 1.037 101 T CA 1.408 63.309 62.100 -0.332 0.000 1.146 101 T CB -0.219 68.381 68.868 -0.446 0.000 0.865 101 T HN 0.311 nan 8.240 nan 0.000 0.435 102 Y N 0.611 120.817 120.300 -0.158 0.000 2.523 102 Y HA 0.180 4.730 4.550 0.001 0.000 0.279 102 Y C 1.136 176.843 175.900 -0.321 0.000 1.139 102 Y CA -0.338 57.630 58.100 -0.219 0.000 1.296 102 Y CB 0.133 38.468 38.460 -0.208 0.000 1.045 102 Y HN 0.070 nan 8.280 nan 0.000 0.538 103 D N 0.871 121.064 120.400 -0.345 0.000 2.600 103 D HA 0.036 4.677 4.640 0.001 0.000 0.226 103 D C 1.131 177.305 176.300 -0.210 0.000 1.119 103 D CA 0.148 53.919 54.000 -0.381 0.000 1.051 103 D CB 0.056 40.533 40.800 -0.538 0.000 1.106 103 D HN 0.164 nan 8.370 nan 0.000 0.491 104 R N 0.802 121.211 120.500 -0.152 0.000 2.120 104 R HA -0.100 4.241 4.340 0.001 0.000 0.234 104 R C 0.893 177.143 176.300 -0.084 0.000 1.123 104 R CA 1.419 57.453 56.100 -0.109 0.000 0.975 104 R CB 0.078 30.328 30.300 -0.082 0.000 0.866 104 R HN 0.422 nan 8.270 nan 0.000 0.446 105 D N -0.535 119.818 120.400 -0.079 0.000 2.325 105 D HA -0.056 4.584 4.640 0.001 0.000 0.225 105 D C -0.294 175.977 176.300 -0.049 0.000 1.096 105 D CA -0.103 53.864 54.000 -0.055 0.000 0.844 105 D CB -0.317 40.456 40.800 -0.045 0.000 0.925 105 D HN -0.019 nan 8.370 nan 0.000 0.513 106 N N 0.144 118.806 118.700 -0.064 0.000 2.721 106 N HA -0.204 4.536 4.740 0.001 0.000 0.249 106 N C 0.638 176.135 175.510 -0.021 0.000 1.072 106 N CA 1.023 54.045 53.050 -0.046 0.000 0.710 106 N CB -1.849 36.618 38.487 -0.033 0.000 0.993 106 N HN 0.528 nan 8.380 nan 0.000 0.547 107 S N -1.899 113.786 115.700 -0.025 0.000 2.503 107 S HA 0.314 4.785 4.470 0.001 0.000 0.217 107 S C 1.612 176.240 174.600 0.047 0.000 0.999 107 S CA 1.057 59.261 58.200 0.007 0.000 0.914 107 S CB 0.734 63.933 63.200 -0.002 0.000 0.782 107 S HN 0.995 nan 8.310 nan 0.000 0.520 108 G N 0.876 109.717 108.800 0.068 0.000 2.175 108 G HA2 -0.174 3.786 3.960 0.001 0.000 0.244 108 G HA3 -0.174 3.786 3.960 0.001 0.000 0.244 108 G C -0.039 175.049 174.900 0.313 0.000 0.982 108 G CA 0.448 45.665 45.100 0.196 0.000 0.641 108 G HN 0.441 nan 8.290 nan 0.000 0.527 109 M N 0.362 120.059 119.600 0.162 0.000 2.501 109 M HA 0.549 5.029 4.480 0.001 0.000 0.293 109 M C -0.635 175.647 176.300 -0.030 0.000 1.192 109 M CA -1.020 54.387 55.300 0.179 0.000 0.886 109 M CB 1.800 34.465 32.600 0.108 0.000 1.710 109 M HN -0.083 nan 8.290 nan 0.000 0.457 110 I N 3.084 123.625 120.570 -0.049 0.000 2.304 110 I HA 0.158 4.329 4.170 0.001 0.000 0.291 110 I C 0.079 176.163 176.117 -0.055 0.000 1.018 110 I CA -0.244 60.945 61.300 -0.185 0.000 1.260 110 I CB 0.696 38.507 38.000 -0.314 0.000 1.390 110 I HN 0.658 nan 8.210 nan 0.000 0.475 111 D N 5.993 126.355 120.400 -0.063 0.000 2.478 111 D HA 0.141 4.781 4.640 0.001 0.000 0.269 111 D C 0.983 177.267 176.300 -0.026 0.000 1.232 111 D CA -0.549 53.434 54.000 -0.027 0.000 1.059 111 D CB 1.019 41.801 40.800 -0.031 0.000 1.104 111 D HN 0.371 nan 8.370 nan 0.000 0.566 112 K N -0.737 119.651 120.400 -0.020 0.000 2.026 112 K HA -0.171 4.150 4.320 0.001 0.000 0.208 112 K C 1.563 178.106 176.600 -0.094 0.000 1.048 112 K CA 1.123 57.392 56.287 -0.030 0.000 0.929 112 K CB -0.120 32.370 32.500 -0.017 0.000 0.713 112 K HN 0.288 nan 8.250 nan 0.000 0.439 113 N N 1.088 119.737 118.700 -0.084 0.000 2.120 113 N HA -0.154 4.586 4.740 0.001 0.000 0.188 113 N C 1.507 176.957 175.510 -0.099 0.000 1.024 113 N CA 1.407 54.397 53.050 -0.100 0.000 0.852 113 N CB -0.079 38.368 38.487 -0.067 0.000 1.003 113 N HN 0.385 nan 8.380 nan 0.000 0.424 114 E N 0.431 120.582 120.200 -0.081 0.000 2.106 114 E HA -0.119 4.231 4.350 0.001 0.000 0.192 114 E C 1.886 178.427 176.600 -0.097 0.000 0.984 114 E CA 0.392 56.748 56.400 -0.073 0.000 0.806 114 E CB -0.084 29.552 29.700 -0.106 0.000 0.750 114 E HN 0.114 nan 8.360 nan 0.000 0.458 115 L N 1.689 122.867 121.223 -0.076 0.000 2.083 115 L HA -0.166 4.174 4.340 0.001 0.000 0.209 115 L C 1.783 178.608 176.870 -0.074 0.000 1.083 115 L CA 1.811 56.646 54.840 -0.008 0.000 0.752 115 L CB -0.088 42.031 42.059 0.101 0.000 0.899 115 L HN -0.109 nan 8.230 nan 0.000 0.433 116 K N -1.138 119.122 120.400 -0.233 0.000 2.097 116 K HA -0.141 4.180 4.320 0.001 0.000 0.205 116 K C 2.111 178.597 176.600 -0.190 0.000 1.050 116 K CA 1.204 57.268 56.287 -0.372 0.000 0.938 116 K CB -0.106 32.085 32.500 -0.515 0.000 0.718 116 K HN 0.387 nan 8.250 nan 0.000 0.442 117 Q N 0.135 119.828 119.800 -0.178 0.000 2.079 117 Q HA -0.075 4.266 4.340 0.001 0.000 0.200 117 Q C 2.232 177.929 176.000 -0.504 0.000 0.974 117 Q CA 1.462 57.179 55.803 -0.143 0.000 0.840 117 Q CB -0.275 28.492 28.738 0.049 0.000 0.898 117 Q HN 0.305 nan 8.270 nan 0.000 0.430 118 A N 1.299 123.613 122.820 -0.843 0.000 1.851 118 A HA -0.161 4.160 4.320 0.001 0.000 0.216 118 A C 2.261 179.054 177.584 -1.318 0.000 1.195 118 A CA 1.318 52.370 52.037 -1.643 0.000 0.622 118 A CB -0.882 17.651 19.000 -0.779 0.000 0.831 118 A HN 0.312 nan 8.150 nan 0.000 0.444 119 L N -0.603 120.264 121.223 -0.593 0.000 2.046 119 L HA -0.157 4.184 4.340 0.001 0.000 0.208 119 L C 2.916 179.781 176.870 -0.008 0.000 1.077 119 L CA 1.571 56.277 54.840 -0.224 0.000 0.747 119 L CB -0.654 41.392 42.059 -0.023 0.000 0.896 119 L HN 0.543 nan 8.230 nan 0.000 0.432 120 S N 0.391 116.056 115.700 -0.058 0.000 2.368 120 S HA -0.145 4.325 4.470 0.001 0.000 0.225 120 S C 1.988 176.599 174.600 0.018 0.000 1.030 120 S CA 1.464 59.680 58.200 0.027 0.000 0.999 120 S CB -0.429 62.773 63.200 0.003 0.000 0.844 120 S HN 0.521 nan 8.310 nan 0.000 0.459 121 G N -0.524 108.207 108.800 -0.115 0.000 2.470 121 G HA2 -0.059 3.901 3.960 0.001 0.000 0.220 121 G HA3 -0.059 3.901 3.960 0.001 0.000 0.220 121 G C 1.111 176.110 174.900 0.166 0.000 1.121 121 G CA 0.337 45.441 45.100 0.007 0.000 0.766 121 G HN 0.637 nan 8.290 nan 0.000 0.553 122 F N -0.045 119.971 119.950 0.111 0.000 2.743 122 F HA 0.251 4.777 4.527 -0.000 0.000 0.297 122 F C 2.127 177.986 175.800 0.100 0.000 1.131 122 F CA 0.092 58.183 58.000 0.152 0.000 1.426 122 F CB 0.649 39.821 39.000 0.287 0.000 1.116 122 F HN 0.314 nan 8.300 nan 0.000 0.583 123 G N -0.637 108.315 108.800 0.254 0.000 2.211 123 G HA2 -0.259 3.701 3.960 0.001 0.000 0.201 123 G HA3 -0.259 3.701 3.960 0.001 0.000 0.201 123 G C -0.130 174.772 174.900 0.003 0.000 0.997 123 G CA -0.715 44.430 45.100 0.075 0.000 0.652 123 G HN 0.211 nan 8.290 nan 0.000 0.500 124 Y N 0.109 120.456 120.300 0.079 0.000 2.397 124 Y HA 0.643 5.193 4.550 0.000 0.000 0.335 124 Y C 1.191 177.103 175.900 0.020 0.000 1.213 124 Y CA 0.027 58.148 58.100 0.035 0.000 1.391 124 Y CB 0.784 39.275 38.460 0.052 0.000 1.293 124 Y HN 0.053 nan 8.280 nan 0.000 0.557 125 R N 2.965 123.540 120.500 0.124 0.000 2.564 125 R HA 0.444 4.784 4.340 0.001 0.000 0.282 125 R C -1.822 174.501 176.300 0.038 0.000 1.573 125 R CA -0.054 56.090 56.100 0.073 0.000 1.588 125 R CB -0.026 30.289 30.300 0.025 0.000 1.154 125 R HN 0.601 nan 8.270 nan 0.000 0.606 126 L N 0.785 122.058 121.223 0.083 0.000 2.334 126 L HA 0.581 4.921 4.340 0.001 0.000 0.273 126 L C 0.533 177.482 176.870 0.132 0.000 1.013 126 L CA -1.026 53.817 54.840 0.005 0.000 0.816 126 L CB 1.986 43.988 42.059 -0.095 0.000 1.278 126 L HN 0.464 nan 8.230 nan 0.000 0.431 127 S N -0.935 114.814 115.700 0.082 0.000 2.589 127 S HA -0.016 4.454 4.470 0.001 0.000 0.265 127 S C 0.712 175.480 174.600 0.280 0.000 1.342 127 S CA -0.448 57.837 58.200 0.142 0.000 1.005 127 S CB 1.141 64.394 63.200 0.088 0.000 0.909 127 S HN 0.807 nan 8.310 nan 0.000 0.555 128 D N 0.885 121.422 120.400 0.229 0.000 2.092 128 D HA -0.206 4.434 4.640 0.001 0.000 0.193 128 D C 1.760 178.219 176.300 0.266 0.000 0.994 128 D CA 1.903 56.054 54.000 0.252 0.000 0.828 128 D CB -0.335 40.530 40.800 0.108 0.000 0.963 128 D HN 0.706 nan 8.370 nan 0.000 0.450 129 Q N -0.085 119.815 119.800 0.167 0.000 2.156 129 Q HA -0.190 4.151 4.340 0.001 0.000 0.211 129 Q C 2.025 178.102 176.000 0.128 0.000 0.995 129 Q CA 1.463 57.340 55.803 0.124 0.000 0.877 129 Q CB -0.825 27.972 28.738 0.098 0.000 0.920 129 Q HN 0.404 nan 8.270 nan 0.000 0.416 130 F N 0.452 120.402 119.950 0.001 0.000 2.202 130 F HA -0.199 4.328 4.527 0.000 0.000 0.301 130 F C 1.587 177.310 175.800 -0.129 0.000 1.082 130 F CA 1.654 59.596 58.000 -0.096 0.000 1.313 130 F CB -0.206 38.680 39.000 -0.190 0.000 1.024 130 F HN 0.168 nan 8.300 nan 0.000 0.495 131 H N -0.491 118.550 119.070 -0.048 0.000 2.491 131 H HA -0.118 4.439 4.556 0.000 0.000 0.290 131 H C 1.898 177.136 175.328 -0.150 0.000 1.050 131 H CA 1.506 57.480 56.048 -0.123 0.000 1.309 131 H CB -0.337 29.417 29.762 -0.013 0.000 1.392 131 H HN 0.277 nan 8.280 nan 0.000 0.554 132 D N 0.332 120.721 120.400 -0.017 0.000 2.097 132 D HA -0.105 4.536 4.640 0.001 0.000 0.197 132 D C 2.187 178.418 176.300 -0.116 0.000 0.984 132 D CA 0.893 54.871 54.000 -0.038 0.000 0.826 132 D CB -0.089 40.702 40.800 -0.014 0.000 0.973 132 D HN 0.381 nan 8.370 nan 0.000 0.460 133 I N 0.940 121.385 120.570 -0.209 0.000 2.179 133 I HA -0.232 3.938 4.170 0.001 0.000 0.242 133 I C 2.666 178.591 176.117 -0.318 0.000 1.088 133 I CA 0.641 61.782 61.300 -0.264 0.000 1.357 133 I CB -0.229 37.579 38.000 -0.320 0.000 1.051 133 I HN -0.019 nan 8.210 nan 0.000 0.409 134 L N 0.717 121.651 121.223 -0.481 0.000 2.012 134 L HA -0.252 4.089 4.340 0.001 0.000 0.210 134 L C 2.544 179.423 176.870 0.015 0.000 1.073 134 L CA 1.674 56.356 54.840 -0.263 0.000 0.748 134 L CB -0.139 41.688 42.059 -0.387 0.000 0.891 134 L HN 0.182 nan 8.230 nan 0.000 0.431 135 I N -0.862 119.694 120.570 -0.023 0.000 2.113 135 I HA -0.349 3.822 4.170 0.001 0.000 0.238 135 I C 2.714 178.830 176.117 -0.003 0.000 1.070 135 I CA 1.323 62.645 61.300 0.037 0.000 1.332 135 I CB -0.487 37.527 38.000 0.024 0.000 1.044 135 I HN 0.254 nan 8.210 nan 0.000 0.402 136 R N 1.294 121.761 120.500 -0.055 0.000 2.119 136 R HA -0.292 4.048 4.340 0.001 0.000 0.246 136 R C 2.284 178.503 176.300 -0.135 0.000 1.146 136 R CA 2.220 58.274 56.100 -0.078 0.000 0.962 136 R CB -0.150 30.099 30.300 -0.085 0.000 0.863 136 R HN 0.117 nan 8.270 nan 0.000 0.442 137 K N -0.352 119.915 120.400 -0.221 0.000 2.062 137 K HA -0.091 4.229 4.320 0.001 0.000 0.205 137 K C 1.233 177.461 176.600 -0.621 0.000 1.051 137 K CA 1.671 57.677 56.287 -0.469 0.000 0.941 137 K CB -0.050 32.045 32.500 -0.674 0.000 0.719 137 K HN 0.238 nan 8.250 nan 0.000 0.440 138 F N -0.283 119.628 119.950 -0.066 0.000 2.704 138 F HA 0.218 4.746 4.527 0.001 0.000 0.304 138 F C 0.006 175.781 175.800 -0.042 0.000 1.094 138 F CA -0.603 57.364 58.000 -0.056 0.000 1.275 138 F CB 0.264 39.226 39.000 -0.063 0.000 1.073 138 F HN -0.058 nan 8.300 nan 0.000 0.586 139 D N 0.954 121.410 120.400 0.093 0.000 2.435 139 D HA 0.114 4.754 4.640 0.001 0.000 0.230 139 D C 1.385 177.697 176.300 0.020 0.000 1.215 139 D CA 0.115 54.152 54.000 0.061 0.000 0.947 139 D CB 0.447 41.277 40.800 0.049 0.000 1.048 139 D HN 0.105 nan 8.370 nan 0.000 0.512 140 R N 1.945 122.455 120.500 0.017 0.000 2.073 140 R HA -0.160 4.180 4.340 0.001 0.000 0.234 140 R C 1.948 178.249 176.300 0.002 0.000 1.134 140 R CA 0.960 57.059 56.100 -0.001 0.000 0.952 140 R CB -0.222 30.073 30.300 -0.007 0.000 0.850 140 R HN 0.565 nan 8.270 nan 0.000 0.433 141 Q N 0.704 120.510 119.800 0.010 0.000 2.173 141 Q HA -0.185 4.156 4.340 0.001 0.000 0.208 141 Q C 0.524 176.531 176.000 0.011 0.000 0.989 141 Q CA 1.750 57.562 55.803 0.016 0.000 0.872 141 Q CB -0.149 28.605 28.738 0.027 0.000 0.909 141 Q HN 0.576 nan 8.270 nan 0.000 0.420 142 G N 0.444 109.249 108.800 0.009 0.000 2.289 142 G HA2 -0.273 3.688 3.960 0.001 0.000 0.280 142 G HA3 -0.273 3.688 3.960 0.001 0.000 0.280 142 G C 0.259 175.162 174.900 0.005 0.000 1.089 142 G CA 0.485 45.587 45.100 0.002 0.000 0.939 142 G HN 0.457 nan 8.290 nan 0.000 0.499 143 R N -1.038 119.469 120.500 0.012 0.000 2.541 143 R HA 0.398 4.738 4.340 0.001 0.000 0.332 143 R C 1.756 178.064 176.300 0.013 0.000 0.951 143 R CA 0.472 56.579 56.100 0.011 0.000 1.136 143 R CB 0.877 31.186 30.300 0.016 0.000 1.449 143 R HN 1.371 nan 8.270 nan 0.000 0.531 144 G N 1.254 110.063 108.800 0.016 0.000 2.157 144 G HA2 -0.216 3.745 3.960 0.001 0.000 0.248 144 G HA3 -0.216 3.745 3.960 0.001 0.000 0.248 144 G C -0.184 174.731 174.900 0.025 0.000 0.979 144 G CA -0.176 44.934 45.100 0.017 0.000 0.650 144 G HN 0.126 nan 8.290 nan 0.000 0.529 145 Q N 0.184 120.005 119.800 0.034 0.000 2.357 145 Q HA 0.559 4.899 4.340 0.001 0.000 0.266 145 Q C 0.270 176.313 176.000 0.071 0.000 1.021 145 Q CA -0.418 55.412 55.803 0.045 0.000 0.784 145 Q CB 1.483 30.247 28.738 0.043 0.000 1.243 145 Q HN 0.529 nan 8.270 nan 0.000 0.465 146 I N 1.729 122.356 120.570 0.096 0.000 2.352 146 I HA 0.357 4.527 4.170 0.001 0.000 0.290 146 I C 0.625 176.861 176.117 0.198 0.000 1.036 146 I CA -0.525 60.860 61.300 0.142 0.000 1.336 146 I CB 1.140 39.255 38.000 0.192 0.000 1.407 146 I HN 0.481 nan 8.210 nan 0.000 0.497 147 A N 5.359 128.256 122.820 0.129 0.000 2.287 147 A HA 0.237 4.557 4.320 0.001 0.000 0.273 147 A C 0.791 178.379 177.584 0.007 0.000 1.091 147 A CA -0.309 51.781 52.037 0.087 0.000 0.817 147 A CB 0.165 19.156 19.000 -0.014 0.000 1.069 147 A HN 0.743 nan 8.150 nan 0.000 0.492 148 F N 1.463 121.118 119.950 -0.492 0.000 2.063 148 F HA -0.312 4.215 4.527 0.001 0.000 0.298 148 F C 2.135 177.705 175.800 -0.383 0.000 1.105 148 F CA 3.005 60.546 58.000 -0.766 0.000 1.215 148 F CB -0.295 38.194 39.000 -0.851 0.000 0.972 148 F HN 0.738 nan 8.300 nan 0.000 0.483 149 D N -0.956 119.011 120.400 -0.722 0.000 2.178 149 D HA -0.194 4.446 4.640 0.001 0.000 0.201 149 D C 1.506 177.498 176.300 -0.513 0.000 0.980 149 D CA 1.606 55.012 54.000 -0.991 0.000 0.842 149 D CB -1.097 38.655 40.800 -1.746 0.000 0.948 149 D HN 0.327 nan 8.370 nan 0.000 0.472 150 D N -0.797 119.432 120.400 -0.285 0.000 2.317 150 D HA -0.039 4.602 4.640 0.001 0.000 0.211 150 D C 1.489 177.737 176.300 -0.086 0.000 0.966 150 D CA 0.154 54.085 54.000 -0.115 0.000 0.876 150 D CB -0.372 40.432 40.800 0.006 0.000 0.927 150 D HN 0.227 nan 8.370 nan 0.000 0.519 151 F N 1.322 121.129 119.950 -0.239 0.000 2.187 151 F HA 0.019 4.546 4.527 0.000 0.000 0.295 151 F C 1.994 177.548 175.800 -0.409 0.000 1.091 151 F CA 0.748 58.650 58.000 -0.162 0.000 1.308 151 F CB -0.198 38.876 39.000 0.124 0.000 1.030 151 F HN -0.189 nan 8.300 nan 0.000 0.487 152 I N -0.012 120.133 120.570 -0.707 0.000 2.142 152 I HA -0.300 3.870 4.170 0.001 0.000 0.240 152 I C 2.573 178.219 176.117 -0.785 0.000 1.078 152 I CA 1.217 61.792 61.300 -1.207 0.000 1.343 152 I CB -0.667 36.622 38.000 -1.185 0.000 1.046 152 I HN 0.171 nan 8.210 nan 0.000 0.405 153 Q N 0.806 120.294 119.800 -0.519 0.000 2.061 153 Q HA -0.195 4.145 4.340 0.001 0.000 0.204 153 Q C 2.282 177.911 176.000 -0.618 0.000 0.984 153 Q CA 2.179 57.754 55.803 -0.381 0.000 0.846 153 Q CB -0.736 27.891 28.738 -0.184 0.000 0.902 153 Q HN 0.624 nan 8.270 nan 0.000 0.421 154 G N -0.138 108.112 108.800 -0.918 0.000 2.440 154 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 154 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 154 G C 1.719 176.124 174.900 -0.826 0.000 1.154 154 G CA 1.123 45.290 45.100 -1.556 0.000 0.767 154 G HN 0.433 nan 8.290 nan 0.000 0.552 155 C N 0.266 119.201 119.300 -0.607 0.000 2.440 155 C HA 0.133 4.594 4.460 0.001 0.000 0.278 155 C C 2.834 177.704 174.990 -0.200 0.000 1.295 155 C CA 0.228 59.033 59.018 -0.355 0.000 1.738 155 C CB -0.930 26.635 27.740 -0.292 0.000 1.987 155 C HN 0.468 nan 8.230 nan 0.000 0.492 156 I N 0.554 120.980 120.570 -0.241 0.000 2.179 156 I HA -0.166 4.004 4.170 0.001 0.000 0.242 156 I C 2.451 178.523 176.117 -0.074 0.000 1.088 156 I CA 1.412 62.660 61.300 -0.086 0.000 1.357 156 I CB -0.635 37.315 38.000 -0.084 0.000 1.051 156 I HN 0.112 nan 8.210 nan 0.000 0.409 157 V N 1.203 121.031 119.914 -0.144 0.000 2.392 157 V HA -0.272 3.849 4.120 0.001 0.000 0.249 157 V C 2.406 178.498 176.094 -0.003 0.000 1.059 157 V CA 1.632 63.906 62.300 -0.043 0.000 1.051 157 V CB -0.516 31.323 31.823 0.027 0.000 0.658 157 V HN 0.367 nan 8.190 nan 0.000 0.455 158 L N 0.201 121.390 121.223 -0.057 0.000 1.994 158 L HA -0.242 4.099 4.340 0.001 0.000 0.208 158 L C 2.859 179.802 176.870 0.122 0.000 1.071 158 L CA 2.303 57.162 54.840 0.030 0.000 0.745 158 L CB -0.781 41.228 42.059 -0.084 0.000 0.892 158 L HN 0.525 nan 8.230 nan 0.000 0.431 159 Q N 0.296 120.167 119.800 0.118 0.000 2.167 159 Q HA -0.265 4.075 4.340 0.001 0.000 0.202 159 Q C 2.193 178.234 176.000 0.068 0.000 0.970 159 Q CA 1.525 57.404 55.803 0.126 0.000 0.855 159 Q CB -0.284 28.514 28.738 0.100 0.000 0.911 159 Q HN 0.369 nan 8.270 nan 0.000 0.438 160 R N 0.331 120.860 120.500 0.047 0.000 2.148 160 R HA 0.068 4.409 4.340 0.001 0.000 0.223 160 R C 2.022 178.341 176.300 0.031 0.000 1.088 160 R CA 0.799 56.918 56.100 0.031 0.000 0.985 160 R CB 0.091 30.405 30.300 0.023 0.000 0.880 160 R HN 0.350 nan 8.270 nan 0.000 0.451 161 L N -1.127 120.124 121.223 0.047 0.000 2.416 161 L HA 0.060 4.400 4.340 0.001 0.000 0.216 161 L C 1.754 178.659 176.870 0.059 0.000 1.098 161 L CA 0.628 55.495 54.840 0.045 0.000 0.840 161 L CB 0.092 42.186 42.059 0.058 0.000 0.981 161 L HN 0.147 nan 8.230 nan 0.000 0.462 162 T N -0.946 113.649 114.554 0.069 0.000 2.951 162 T HA -0.156 4.195 4.350 0.001 0.000 0.268 162 T C 1.380 176.128 174.700 0.080 0.000 1.073 162 T CA 1.403 63.546 62.100 0.071 0.000 1.134 162 T CB -0.042 68.860 68.868 0.057 0.000 0.884 162 T HN 0.335 nan 8.240 nan 0.000 0.479 163 D N 1.247 121.675 120.400 0.046 0.000 2.077 163 D HA -0.045 4.595 4.640 0.001 0.000 0.196 163 D C 2.002 178.308 176.300 0.009 0.000 0.986 163 D CA 0.992 55.007 54.000 0.025 0.000 0.829 163 D CB -0.360 40.447 40.800 0.011 0.000 0.983 163 D HN 0.297 nan 8.370 nan 0.000 0.453 164 I N -0.294 120.261 120.570 -0.025 0.000 2.145 164 I HA -0.278 3.892 4.170 0.001 0.000 0.244 164 I C 2.182 178.167 176.117 -0.220 0.000 1.075 164 I CA 1.119 62.336 61.300 -0.139 0.000 1.332 164 I CB -0.398 37.508 38.000 -0.157 0.000 1.033 164 I HN 0.093 nan 8.210 nan 0.000 0.410 165 F N 1.601 121.424 119.950 -0.210 0.000 2.126 165 F HA -0.233 4.294 4.527 0.000 0.000 0.299 165 F C 2.651 178.418 175.800 -0.056 0.000 1.096 165 F CA 1.682 59.586 58.000 -0.161 0.000 1.255 165 F CB -0.245 38.698 39.000 -0.095 0.000 0.997 165 F HN -0.130 nan 8.300 nan 0.000 0.479 166 R N -0.376 120.186 120.500 0.102 0.000 2.148 166 R HA -0.139 4.201 4.340 0.001 0.000 0.227 166 R C 2.362 178.677 176.300 0.026 0.000 1.103 166 R CA 1.159 57.297 56.100 0.063 0.000 0.983 166 R CB -0.358 29.986 30.300 0.074 0.000 0.874 166 R HN 0.283 nan 8.270 nan 0.000 0.451 167 R N -0.146 120.372 120.500 0.031 0.000 2.148 167 R HA -0.118 4.222 4.340 0.001 0.000 0.227 167 R C 1.189 177.638 176.300 0.248 0.000 1.103 167 R CA 1.326 57.496 56.100 0.117 0.000 0.983 167 R CB 0.053 30.434 30.300 0.135 0.000 0.874 167 R HN 0.373 nan 8.270 nan 0.000 0.451 168 Y N -0.980 119.227 120.300 -0.155 0.000 2.343 168 Y HA 0.005 4.555 4.550 0.001 0.000 0.294 168 Y C 0.767 176.528 175.900 -0.231 0.000 1.122 168 Y CA -0.571 57.407 58.100 -0.202 0.000 1.173 168 Y CB 0.272 38.565 38.460 -0.279 0.000 1.077 168 Y HN 0.036 nan 8.280 nan 0.000 0.542 169 D N 1.298 121.602 120.400 -0.159 0.000 2.597 169 D HA -0.025 4.616 4.640 0.001 0.000 0.228 169 D C 1.221 177.510 176.300 -0.018 0.000 1.120 169 D CA 0.347 54.269 54.000 -0.131 0.000 1.083 169 D CB 0.239 40.946 40.800 -0.155 0.000 1.116 169 D HN 0.346 nan 8.370 nan 0.000 0.487 170 T N -0.396 114.152 114.554 -0.011 0.000 2.685 170 T HA -0.295 4.055 4.350 0.001 0.000 0.268 170 T C 1.188 175.898 174.700 0.018 0.000 1.034 170 T CA 1.539 63.641 62.100 0.003 0.000 1.149 170 T CB -0.143 68.720 68.868 -0.008 0.000 0.860 170 T HN 0.421 nan 8.240 nan 0.000 0.449 171 D N 0.925 121.342 120.400 0.029 0.000 2.325 171 D HA -0.037 4.603 4.640 0.001 0.000 0.225 171 D C 0.405 176.744 176.300 0.064 0.000 1.096 171 D CA -0.054 53.972 54.000 0.042 0.000 0.844 171 D CB -0.432 40.395 40.800 0.044 0.000 0.925 171 D HN 0.327 nan 8.370 nan 0.000 0.513 172 Q N 1.309 121.150 119.800 0.069 0.000 2.378 172 Q HA -0.206 4.134 4.340 0.001 0.000 0.296 172 Q C 0.504 176.581 176.000 0.129 0.000 1.209 172 Q CA 1.365 57.225 55.803 0.095 0.000 0.910 172 Q CB -1.962 26.816 28.738 0.068 0.000 1.240 172 Q HN 0.764 nan 8.270 nan 0.000 0.499 173 D N -1.275 119.226 120.400 0.168 0.000 2.340 173 D HA 0.089 4.729 4.640 0.001 0.000 0.220 173 D C 1.263 177.757 176.300 0.324 0.000 1.039 173 D CA 0.809 54.943 54.000 0.224 0.000 0.866 173 D CB 0.086 41.021 40.800 0.225 0.000 0.913 173 D HN 0.447 nan 8.370 nan 0.000 0.523 174 G N -0.012 108.958 108.800 0.284 0.000 2.157 174 G HA2 -0.249 3.711 3.960 0.001 0.000 0.248 174 G HA3 -0.249 3.711 3.960 0.001 0.000 0.248 174 G C -0.476 174.444 174.900 0.034 0.000 0.979 174 G CA 0.202 45.400 45.100 0.163 0.000 0.650 174 G HN 0.293 nan 8.290 nan 0.000 0.529 175 W N 0.017 121.472 121.300 0.258 0.000 3.032 175 W HA 0.769 5.430 4.660 0.001 0.000 0.335 175 W C 0.226 176.816 176.519 0.118 0.000 1.154 175 W CA -0.898 56.577 57.345 0.216 0.000 1.204 175 W CB 1.255 30.782 29.460 0.111 0.000 1.416 175 W HN 0.439 nan 8.180 nan 0.000 0.521 176 I N -0.357 120.415 120.570 0.338 0.000 3.006 176 I HA 0.610 4.780 4.170 0.001 0.000 0.306 176 I C -1.341 174.876 176.117 0.167 0.000 1.250 176 I CA -1.407 59.974 61.300 0.135 0.000 0.996 176 I CB 2.380 40.334 38.000 -0.076 0.000 1.261 176 I HN 0.419 nan 8.210 nan 0.000 0.442 177 Q N 3.664 123.522 119.800 0.096 0.000 2.333 177 Q HA 0.721 5.061 4.340 0.001 0.000 0.265 177 Q C -1.473 174.565 176.000 0.064 0.000 0.989 177 Q CA -0.672 55.183 55.803 0.087 0.000 0.842 177 Q CB 1.999 30.768 28.738 0.053 0.000 1.262 177 Q HN 0.733 nan 8.270 nan 0.000 0.451 178 V N 1.068 121.037 119.914 0.091 0.000 2.823 178 V HA 0.821 4.941 4.120 0.001 0.000 0.312 178 V C -0.229 175.923 176.094 0.096 0.000 1.072 178 V CA -0.729 61.629 62.300 0.097 0.000 0.937 178 V CB 1.589 33.518 31.823 0.176 0.000 1.013 178 V HN 0.846 nan 8.190 nan 0.000 0.430 179 S N 2.238 117.991 115.700 0.089 0.000 2.610 179 S HA 0.371 4.841 4.470 0.001 0.000 0.273 179 S C 0.746 175.455 174.600 0.181 0.000 1.274 179 S CA 0.016 58.282 58.200 0.111 0.000 1.023 179 S CB 0.851 64.098 63.200 0.079 0.000 0.962 179 S HN 1.178 nan 8.310 nan 0.000 0.523 180 Y N 1.477 121.817 120.300 0.066 0.000 2.096 180 Y HA -0.267 4.284 4.550 0.001 0.000 0.278 180 Y C 2.146 178.144 175.900 0.164 0.000 1.192 180 Y CA 2.543 60.707 58.100 0.107 0.000 1.143 180 Y CB -0.571 37.924 38.460 0.058 0.000 0.963 180 Y HN 0.930 nan 8.280 nan 0.000 0.505 181 E N -0.324 119.857 120.200 -0.031 0.000 2.007 181 E HA -0.297 4.053 4.350 0.001 0.000 0.194 181 E C 2.256 178.794 176.600 -0.104 0.000 0.999 181 E CA 1.538 57.839 56.400 -0.165 0.000 0.811 181 E CB -0.278 29.404 29.700 -0.031 0.000 0.762 181 E HN 0.628 nan 8.360 nan 0.000 0.450 182 Q N -0.292 119.512 119.800 0.006 0.000 2.118 182 Q HA -0.282 4.058 4.340 0.001 0.000 0.211 182 Q C 2.060 178.105 176.000 0.075 0.000 0.998 182 Q CA 2.211 58.051 55.803 0.062 0.000 0.872 182 Q CB -0.474 28.307 28.738 0.072 0.000 0.925 182 Q HN 0.386 nan 8.270 nan 0.000 0.414 183 Y N 1.092 121.371 120.300 -0.034 0.000 2.014 183 Y HA -0.312 4.238 4.550 0.001 0.000 0.272 183 Y C 1.779 177.571 175.900 -0.181 0.000 1.164 183 Y CA 1.972 60.037 58.100 -0.058 0.000 1.114 183 Y CB -0.603 37.827 38.460 -0.051 0.000 0.961 183 Y HN 0.041 nan 8.280 nan 0.000 0.489 184 L N 0.166 120.988 121.223 -0.668 0.000 2.017 184 L HA -0.227 4.113 4.340 0.001 0.000 0.208 184 L C 2.888 179.351 176.870 -0.679 0.000 1.073 184 L CA 1.710 55.965 54.840 -0.975 0.000 0.745 184 L CB -1.025 40.510 42.059 -0.874 0.000 0.894 184 L HN 0.476 nan 8.230 nan 0.000 0.432 185 S N 0.986 116.503 115.700 -0.306 0.000 2.359 185 S HA -0.301 4.169 4.470 0.001 0.000 0.224 185 S C 2.019 176.601 174.600 -0.030 0.000 1.035 185 S CA 1.777 59.932 58.200 -0.075 0.000 1.018 185 S CB -0.655 62.547 63.200 0.004 0.000 0.876 185 S HN 0.581 nan 8.310 nan 0.000 0.448 186 M N 0.506 120.076 119.600 -0.051 0.000 2.419 186 M HA 0.211 4.691 4.480 0.001 0.000 0.264 186 M C 1.476 177.712 176.300 -0.106 0.000 1.082 186 M CA 1.086 56.352 55.300 -0.055 0.000 1.119 186 M CB -0.431 32.122 32.600 -0.078 0.000 1.398 186 M HN 0.176 nan 8.290 nan 0.000 0.453 187 V N 0.325 120.096 119.914 -0.238 0.000 3.541 187 V HA 0.164 4.284 4.120 0.001 0.000 0.267 187 V C 0.931 177.024 176.094 -0.002 0.000 1.213 187 V CA 0.648 62.806 62.300 -0.237 0.000 1.149 187 V CB -0.858 30.628 31.823 -0.561 0.000 0.822 187 V HN 0.380 nan 8.190 nan 0.000 0.462 188 F N 0.000 119.870 119.950 -0.134 0.000 2.286 188 F HA 0.000 4.527 4.527 0.000 0.000 0.279 188 F CA 0.000 57.945 58.000 -0.092 0.000 1.383 188 F CB 0.000 38.944 39.000 -0.094 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574