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 3hwd_1_A DATA FIRST_RESID 3 DATA SEQUENCE STSDLIPAPP LSKVPLQQNF QDNQFQGKWY VVGLAGNAIL REDKDPQKMY DATA SEQUENCE ATIYELKEDK SYNVTSVLFR KKKcDYWIRT FVPGSQPGEF TLGNIKSYPG DATA SEQUENCE LTSYLVRVVS TNYNQHAMVF FKAVSQNREY FAITLYGRTK ELTSELKENF DATA SEQUENCE IRFSKSLGLP ENHIVFPVPI DQcIDG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.611 174.600 0.019 0.000 1.055 3 S CA 0.000 58.213 58.200 0.022 0.000 1.107 3 S CB 0.000 63.218 63.200 0.031 0.000 0.593 4 T N -0.764 113.801 114.554 0.018 0.000 2.861 4 T HA 0.873 5.223 4.350 0.000 0.000 0.287 4 T C -0.774 173.937 174.700 0.019 0.000 1.003 4 T CA -0.614 61.495 62.100 0.015 0.000 0.977 4 T CB 1.839 70.713 68.868 0.011 0.000 0.996 4 T HN 0.779 nan 8.240 nan 0.000 0.448 5 S N 2.160 117.869 115.700 0.015 0.000 2.548 5 S HA 0.499 4.969 4.470 0.000 0.000 0.278 5 S C -2.242 172.361 174.600 0.005 0.000 1.150 5 S CA -0.731 57.481 58.200 0.020 0.000 0.907 5 S CB 1.398 64.620 63.200 0.037 0.000 1.108 5 S HN 0.805 nan 8.310 nan 0.000 0.459 6 D N 2.637 123.044 120.400 0.011 0.000 2.192 6 D HA 0.679 5.319 4.640 0.000 0.000 0.246 6 D C -0.694 175.605 176.300 -0.001 0.000 1.042 6 D CA -0.101 53.899 54.000 0.000 0.000 0.847 6 D CB 1.391 42.197 40.800 0.009 0.000 1.186 6 D HN 0.466 nan 8.370 nan 0.000 0.461 7 L N 1.741 122.947 121.223 -0.028 0.000 2.431 7 L HA 0.463 4.803 4.340 0.000 0.000 0.266 7 L C -0.174 176.676 176.870 -0.032 0.000 0.978 7 L CA -0.938 53.879 54.840 -0.038 0.000 0.822 7 L CB 2.191 44.184 42.059 -0.109 0.000 1.310 7 L HN 0.213 nan 8.230 nan 0.000 0.409 8 I N 3.727 124.276 120.570 -0.036 0.000 2.683 8 I HA 0.060 4.230 4.170 0.000 0.000 0.286 8 I C -1.881 174.284 176.117 0.080 0.000 1.175 8 I CA -1.296 59.998 61.300 -0.010 0.000 1.429 8 I CB 0.584 38.546 38.000 -0.063 0.000 1.371 8 I HN 0.259 nan 8.210 nan 0.000 0.569 9 P HA 0.090 nan 4.420 nan 0.000 0.271 9 P C -0.627 176.622 177.300 -0.084 0.000 1.216 9 P CA -0.343 62.745 63.100 -0.020 0.000 0.776 9 P CB 0.596 32.258 31.700 -0.063 0.000 0.881 10 A N 5.307 128.034 122.820 -0.156 0.000 2.511 10 A HA 0.347 4.667 4.320 0.000 0.000 0.242 10 A C -1.736 175.550 177.584 -0.496 0.000 1.069 10 A CA -0.778 50.938 52.037 -0.534 0.000 0.763 10 A CB -1.142 17.730 19.000 -0.214 0.000 1.001 10 A HN 0.441 nan 8.150 nan 0.000 0.498 11 P HA 0.296 nan 4.420 nan 0.000 0.274 11 P C -2.667 174.458 177.300 -0.292 0.000 1.246 11 P CA -1.250 61.602 63.100 -0.414 0.000 0.795 11 P CB -0.243 31.188 31.700 -0.450 0.000 1.006 12 P HA 0.087 nan 4.420 nan 0.000 0.271 12 P C 0.965 178.134 177.300 -0.219 0.000 1.216 12 P CA -0.316 62.677 63.100 -0.179 0.000 0.776 12 P CB 0.578 32.195 31.700 -0.139 0.000 0.881 13 L N 2.671 123.777 121.223 -0.194 0.000 2.187 13 L HA -0.205 4.135 4.340 0.000 0.000 0.213 13 L C 2.619 179.364 176.870 -0.207 0.000 1.100 13 L CA 2.295 56.996 54.840 -0.231 0.000 0.765 13 L CB -1.722 40.240 42.059 -0.161 0.000 0.904 13 L HN 0.502 nan 8.230 nan 0.000 0.437 14 S N -1.295 114.313 115.700 -0.154 0.000 2.419 14 S HA -0.221 4.249 4.470 0.000 0.000 0.235 14 S C 1.844 176.371 174.600 -0.121 0.000 1.019 14 S CA 0.977 59.105 58.200 -0.121 0.000 0.982 14 S CB -0.422 62.721 63.200 -0.094 0.000 0.789 14 S HN 0.474 nan 8.310 nan 0.000 0.490 15 K N 0.618 120.927 120.400 -0.151 0.000 2.487 15 K HA 0.221 4.541 4.320 0.000 0.000 0.192 15 K C -0.518 176.023 176.600 -0.099 0.000 1.027 15 K CA 0.125 56.338 56.287 -0.124 0.000 1.054 15 K CB 0.315 32.719 32.500 -0.161 0.000 0.824 15 K HN 0.244 nan 8.250 nan 0.000 0.510 16 V N 3.942 123.737 119.914 -0.199 0.000 2.294 16 V HA 0.177 4.297 4.120 0.000 0.000 0.272 16 V C -2.317 173.684 176.094 -0.156 0.000 1.027 16 V CA -2.050 60.127 62.300 -0.205 0.000 0.823 16 V CB 0.800 32.211 31.823 -0.687 0.000 1.030 16 V HN 0.030 nan 8.190 nan 0.000 0.457 17 P HA 0.221 nan 4.420 nan 0.000 0.270 17 P C -0.771 176.442 177.300 -0.145 0.000 1.223 17 P CA -0.371 62.656 63.100 -0.121 0.000 0.785 17 P CB 0.710 32.331 31.700 -0.132 0.000 0.923 18 L N 1.508 122.657 121.223 -0.124 0.000 2.333 18 L HA 0.405 4.745 4.340 0.000 0.000 0.280 18 L C -0.326 176.490 176.870 -0.089 0.000 1.004 18 L CA -0.928 53.835 54.840 -0.129 0.000 0.820 18 L CB 1.552 43.534 42.059 -0.128 0.000 1.247 18 L HN 0.176 nan 8.230 nan 0.000 0.416 19 Q N 3.162 122.911 119.800 -0.085 0.000 2.247 19 Q HA 0.351 4.692 4.340 0.000 0.000 0.288 19 Q C -0.344 175.691 176.000 0.057 0.000 1.079 19 Q CA 1.111 56.913 55.803 -0.002 0.000 0.932 19 Q CB 0.699 29.464 28.738 0.044 0.000 1.133 19 Q HN 0.784 nan 8.270 nan 0.000 0.377 20 Q N 3.650 123.488 119.800 0.063 0.000 2.340 20 Q HA 0.315 4.655 4.340 0.000 0.000 0.249 20 Q C 0.294 176.370 176.000 0.127 0.000 0.957 20 Q CA 0.140 55.986 55.803 0.072 0.000 0.882 20 Q CB 0.518 29.284 28.738 0.046 0.000 1.235 20 Q HN 0.955 nan 8.270 nan 0.000 0.439 21 N N -0.047 118.723 118.700 0.116 0.000 2.688 21 N HA -0.186 4.554 4.740 0.000 0.000 0.258 21 N C -0.768 174.862 175.510 0.201 0.000 1.016 21 N CA 0.797 53.923 53.050 0.127 0.000 0.747 21 N CB -1.848 36.691 38.487 0.087 0.000 0.895 21 N HN 0.796 nan 8.380 nan 0.000 0.543 22 F N 0.977 120.985 119.950 0.097 0.000 2.578 22 F HA 0.147 4.674 4.527 0.000 0.000 0.376 22 F C 0.604 176.523 175.800 0.199 0.000 1.085 22 F CA 0.068 58.173 58.000 0.175 0.000 1.260 22 F CB 0.539 39.590 39.000 0.086 0.000 1.095 22 F HN 0.186 nan 8.300 nan 0.000 0.573 23 Q N 6.240 125.757 119.800 -0.471 0.000 2.466 23 Q HA 0.081 4.421 4.340 0.000 0.000 0.242 23 Q C 0.670 176.316 176.000 -0.590 0.000 1.046 23 Q CA -0.365 55.162 55.803 -0.460 0.000 0.841 23 Q CB 1.059 29.476 28.738 -0.534 0.000 1.193 23 Q HN 0.800 nan 8.270 nan 0.000 0.508 24 D N 2.235 122.466 120.400 -0.282 0.000 2.123 24 D HA -0.242 4.398 4.640 0.000 0.000 0.196 24 D C 1.082 177.507 176.300 0.208 0.000 0.992 24 D CA 1.464 55.545 54.000 0.136 0.000 0.833 24 D CB -0.122 40.870 40.800 0.320 0.000 0.954 24 D HN 0.435 nan 8.370 nan 0.000 0.455 25 N N 1.042 119.774 118.700 0.052 0.000 2.120 25 N HA -0.240 4.500 4.740 0.000 0.000 0.188 25 N C 1.693 177.234 175.510 0.052 0.000 1.024 25 N CA 1.231 54.315 53.050 0.057 0.000 0.852 25 N CB -0.723 37.759 38.487 -0.009 0.000 1.003 25 N HN 0.390 nan 8.380 nan 0.000 0.424 26 Q N -0.900 118.855 119.800 -0.075 0.000 2.297 26 Q HA 0.039 4.379 4.340 0.000 0.000 0.204 26 Q C 1.145 177.295 176.000 0.250 0.000 0.962 26 Q CA 0.557 56.299 55.803 -0.102 0.000 0.879 26 Q CB -0.152 28.217 28.738 -0.616 0.000 0.947 26 Q HN 0.388 nan 8.270 nan 0.000 0.462 27 F N 1.536 121.649 119.950 0.272 0.000 2.780 27 F HA 0.024 4.551 4.527 0.000 0.000 0.299 27 F C 0.777 176.809 175.800 0.387 0.000 1.146 27 F CA -0.017 58.267 58.000 0.473 0.000 1.428 27 F CB 0.413 39.692 39.000 0.464 0.000 1.115 27 F HN -0.025 nan 8.300 nan 0.000 0.583 28 Q N 0.323 120.345 119.800 0.371 0.000 2.535 28 Q HA 0.424 4.764 4.340 0.000 0.000 0.228 28 Q C 0.655 176.686 176.000 0.052 0.000 1.062 28 Q CA 0.571 56.554 55.803 0.300 0.000 0.967 28 Q CB 0.348 29.247 28.738 0.268 0.000 1.273 28 Q HN 0.389 nan 8.270 nan 0.000 0.554 29 G N 0.438 109.262 108.800 0.040 0.000 2.549 29 G HA2 -0.197 3.764 3.960 0.000 0.000 0.404 29 G HA3 -0.197 3.764 3.960 0.000 0.000 0.404 29 G C -1.236 173.540 174.900 -0.208 0.000 1.292 29 G CA -0.730 44.295 45.100 -0.125 0.000 0.935 29 G HN 0.514 nan 8.290 nan 0.000 0.512 30 K N -0.446 119.757 120.400 -0.330 0.000 2.249 30 K HA 0.467 4.787 4.320 0.000 0.000 0.280 30 K C -0.975 175.262 176.600 -0.604 0.000 1.033 30 K CA -0.421 55.646 56.287 -0.367 0.000 0.946 30 K CB 0.532 32.811 32.500 -0.368 0.000 1.005 30 K HN 0.427 nan 8.250 nan 0.000 0.469 31 W N 3.192 124.244 121.300 -0.412 0.000 2.702 31 W HA 0.296 4.956 4.660 0.000 0.000 0.331 31 W C -0.886 175.383 176.519 -0.416 0.000 1.049 31 W CA -0.720 56.360 57.345 -0.441 0.000 1.230 31 W CB 1.039 30.053 29.460 -0.744 0.000 1.408 31 W HN 0.447 nan 8.180 nan 0.000 0.492 32 Y N 1.668 122.055 120.300 0.145 0.000 2.308 32 Y HA 0.360 4.910 4.550 0.000 0.000 0.329 32 Y C 0.482 176.458 175.900 0.126 0.000 1.111 32 Y CA -0.840 57.307 58.100 0.078 0.000 1.179 32 Y CB 0.823 39.315 38.460 0.052 0.000 1.201 32 Y HN -0.017 nan 8.280 nan 0.000 0.483 33 V N 5.429 125.404 119.914 0.102 0.000 2.326 33 V HA -0.015 4.105 4.120 0.000 0.000 0.249 33 V C 0.882 176.955 176.094 -0.035 0.000 1.114 33 V CA -0.029 62.248 62.300 -0.039 0.000 1.028 33 V CB -0.169 31.296 31.823 -0.597 0.000 1.170 33 V HN 0.860 nan 8.190 nan 0.000 0.494 34 V N 2.078 122.016 119.914 0.039 0.000 3.235 34 V HA 0.492 4.612 4.120 0.000 0.000 0.259 34 V C 0.853 176.947 176.094 -0.000 0.000 1.133 34 V CA 1.073 63.404 62.300 0.052 0.000 1.128 34 V CB 0.015 31.899 31.823 0.102 0.000 0.757 34 V HN 0.698 nan 8.190 nan 0.000 0.469 35 G N 0.104 108.743 108.800 -0.270 0.000 2.731 35 G HA2 0.630 4.590 3.960 0.000 0.000 0.298 35 G HA3 0.630 4.590 3.960 0.000 0.000 0.298 35 G C -1.891 172.690 174.900 -0.532 0.000 1.424 35 G CA -0.499 44.208 45.100 -0.655 0.000 1.029 35 G HN 0.230 nan 8.290 nan 0.000 0.518 36 L N 1.643 122.715 121.223 -0.252 0.000 2.439 36 L HA 0.801 5.141 4.340 0.000 0.000 0.270 36 L C -0.454 176.481 176.870 0.109 0.000 0.972 36 L CA -0.814 54.025 54.840 -0.001 0.000 0.836 36 L CB 1.805 43.869 42.059 0.008 0.000 1.255 36 L HN 0.795 nan 8.230 nan 0.000 0.404 37 A N 3.051 125.986 122.820 0.192 0.000 2.475 37 A HA 1.006 5.326 4.320 0.000 0.000 0.301 37 A C -0.550 176.991 177.584 -0.072 0.000 1.059 37 A CA 0.003 52.061 52.037 0.035 0.000 0.710 37 A CB 2.089 21.039 19.000 -0.083 0.000 1.288 37 A HN 0.886 nan 8.150 nan 0.000 0.408 38 G N 0.190 108.896 108.800 -0.156 0.000 2.368 38 G HA2 0.407 4.367 3.960 0.000 0.000 0.293 38 G HA3 0.407 4.367 3.960 0.000 0.000 0.293 38 G C -0.109 174.617 174.900 -0.289 0.000 1.467 38 G CA 0.074 44.948 45.100 -0.376 0.000 0.804 38 G HN 1.114 nan 8.290 nan 0.000 0.535 39 N N -0.777 117.603 118.700 -0.533 0.000 2.494 39 N HA 0.155 4.895 4.740 0.000 0.000 0.182 39 N C 1.412 176.965 175.510 0.073 0.000 1.076 39 N CA 1.367 54.262 53.050 -0.259 0.000 0.908 39 N CB 0.260 38.607 38.487 -0.235 0.000 0.967 39 N HN 0.858 nan 8.380 nan 0.000 0.449 40 A N -0.026 122.847 122.820 0.089 0.000 2.503 40 A HA 0.424 4.744 4.320 0.000 0.000 0.263 40 A C 0.354 177.962 177.584 0.040 0.000 1.258 40 A CA -0.513 51.608 52.037 0.140 0.000 0.936 40 A CB 0.026 19.136 19.000 0.183 0.000 1.070 40 A HN 0.199 nan 8.150 nan 0.000 0.522 41 I N 0.405 120.995 120.570 0.033 0.000 2.392 41 I HA 0.478 4.648 4.170 0.000 0.000 0.295 41 I C -0.890 175.139 176.117 -0.148 0.000 0.985 41 I CA -0.815 60.462 61.300 -0.038 0.000 1.221 41 I CB 1.782 39.761 38.000 -0.033 0.000 1.366 41 I HN 0.092 nan 8.210 nan 0.000 0.467 42 L N 5.836 126.960 121.223 -0.164 0.000 2.445 42 L HA 0.448 4.788 4.340 0.000 0.000 0.262 42 L C -0.277 176.517 176.870 -0.127 0.000 0.974 42 L CA -0.457 54.236 54.840 -0.244 0.000 0.822 42 L CB 2.057 43.983 42.059 -0.222 0.000 1.339 42 L HN 0.476 nan 8.230 nan 0.000 0.409 43 R N 2.886 123.318 120.500 -0.113 0.000 2.316 43 R HA 0.270 4.610 4.340 0.000 0.000 0.314 43 R C -0.736 175.544 176.300 -0.034 0.000 1.069 43 R CA -0.037 56.038 56.100 -0.043 0.000 0.959 43 R CB 0.401 30.693 30.300 -0.015 0.000 0.987 43 R HN 0.679 nan 8.270 nan 0.000 0.446 44 E N 2.711 122.901 120.200 -0.016 0.000 2.256 44 E HA 0.177 4.527 4.350 0.000 0.000 0.243 44 E C 0.057 176.658 176.600 0.002 0.000 0.925 44 E CA -0.037 56.355 56.400 -0.013 0.000 0.748 44 E CB 1.342 31.031 29.700 -0.017 0.000 1.206 44 E HN 0.766 nan 8.360 nan 0.000 0.428 45 D N 3.313 123.716 120.400 0.005 0.000 2.178 45 D HA -0.214 4.426 4.640 0.000 0.000 0.201 45 D C 2.013 178.319 176.300 0.010 0.000 0.980 45 D CA 2.115 56.123 54.000 0.013 0.000 0.842 45 D CB -0.399 40.408 40.800 0.012 0.000 0.948 45 D HN 0.471 nan 8.370 nan 0.000 0.472 46 K N -0.220 120.182 120.400 0.004 0.000 2.057 46 K HA 0.051 4.371 4.320 0.000 0.000 0.206 46 K C 1.219 177.820 176.600 0.003 0.000 1.050 46 K CA 1.535 57.824 56.287 0.002 0.000 0.935 46 K CB -0.086 nan 32.500 nan 0.000 0.715 46 K HN 0.488 nan 8.250 nan 0.000 0.439 47 D N -0.189 120.211 120.400 0.001 0.000 2.443 47 D HA 0.300 4.940 4.640 0.000 0.000 0.281 47 D C -3.005 173.301 176.300 0.009 0.000 1.210 47 D CA -2.493 51.508 54.000 0.001 0.000 0.875 47 D CB 1.027 41.821 40.800 -0.011 0.000 1.125 47 D HN 0.071 nan 8.370 nan 0.000 0.503 48 P HA 0.007 nan 4.420 nan 0.000 0.265 48 P C -0.418 176.908 177.300 0.044 0.000 1.187 48 P CA 0.022 63.144 63.100 0.037 0.000 0.766 48 P CB 0.455 32.183 31.700 0.047 0.000 0.820 49 Q N 2.461 122.293 119.800 0.054 0.000 2.311 49 Q HA 0.054 4.394 4.340 0.000 0.000 0.272 49 Q C -0.332 175.728 176.000 0.101 0.000 1.012 49 Q CA 0.172 56.017 55.803 0.070 0.000 0.891 49 Q CB 0.301 29.087 28.738 0.080 0.000 1.201 49 Q HN 0.237 nan 8.270 nan 0.000 0.391 50 K N 3.381 123.849 120.400 0.114 0.000 2.185 50 K HA 0.177 4.497 4.320 0.000 0.000 0.271 50 K C -0.074 176.646 176.600 0.201 0.000 1.013 50 K CA -0.360 56.015 56.287 0.147 0.000 0.943 50 K CB 0.823 33.423 32.500 0.166 0.000 0.998 50 K HN 0.654 nan 8.250 nan 0.000 0.468 51 M N 4.065 123.770 119.600 0.174 0.000 2.239 51 M HA 0.089 4.569 4.480 0.000 0.000 0.348 51 M C -1.102 175.345 176.300 0.246 0.000 1.239 51 M CA 0.103 55.502 55.300 0.164 0.000 1.114 51 M CB 0.220 32.885 32.600 0.108 0.000 1.641 51 M HN 0.577 nan 8.290 nan 0.000 0.453 52 Y N 3.049 123.430 120.300 0.135 0.000 2.602 52 Y HA 0.907 5.457 4.550 0.000 0.000 0.342 52 Y C -1.343 174.637 175.900 0.134 0.000 1.029 52 Y CA -1.316 56.851 58.100 0.112 0.000 1.080 52 Y CB 0.906 39.403 38.460 0.061 0.000 1.284 52 Y HN 0.731 nan 8.280 nan 0.000 0.485 53 A N 0.791 123.715 122.820 0.173 0.000 2.356 53 A HA 0.837 5.157 4.320 0.000 0.000 0.323 53 A C -1.056 176.566 177.584 0.063 0.000 1.119 53 A CA -0.813 51.219 52.037 -0.008 0.000 0.790 53 A CB 1.302 20.203 19.000 -0.164 0.000 1.273 53 A HN 0.790 nan 8.150 nan 0.000 0.452 54 T N 1.646 116.187 114.554 -0.023 0.000 2.881 54 T HA 0.505 4.855 4.350 0.000 0.000 0.291 54 T C -0.918 173.739 174.700 -0.072 0.000 0.990 54 T CA -0.005 62.082 62.100 -0.022 0.000 0.976 54 T CB 0.590 69.487 68.868 0.048 0.000 0.970 54 T HN 0.375 nan 8.240 nan 0.000 0.438 55 I N 3.577 124.080 120.570 -0.112 0.000 2.321 55 I HA 0.358 4.528 4.170 0.000 0.000 0.291 55 I C -0.671 175.376 176.117 -0.117 0.000 0.998 55 I CA -0.554 60.704 61.300 -0.070 0.000 1.227 55 I CB 0.496 38.459 38.000 -0.061 0.000 1.368 55 I HN 0.581 nan 8.210 nan 0.000 0.466 56 Y N 5.066 125.345 120.300 -0.034 0.000 2.330 56 Y HA 0.517 5.067 4.550 0.000 0.000 0.336 56 Y C 0.222 176.209 175.900 0.145 0.000 1.036 56 Y CA -0.603 57.499 58.100 0.003 0.000 1.125 56 Y CB 1.219 39.620 38.460 -0.098 0.000 1.194 56 Y HN 0.531 nan 8.280 nan 0.000 0.469 57 E N 3.345 123.775 120.200 0.383 0.000 2.281 57 E HA 0.378 4.728 4.350 0.000 0.000 0.266 57 E C -1.667 175.130 176.600 0.328 0.000 0.893 57 E CA -0.780 55.803 56.400 0.307 0.000 0.798 57 E CB 1.559 31.341 29.700 0.136 0.000 1.245 57 E HN 0.560 nan 8.360 nan 0.000 0.410 58 L N 3.617 124.989 121.223 0.249 0.000 2.462 58 L HA 0.180 4.520 4.340 0.000 0.000 0.272 58 L C 0.442 177.329 176.870 0.029 0.000 1.166 58 L CA 0.172 55.029 54.840 0.027 0.000 0.880 58 L CB 0.451 42.502 42.059 -0.013 0.000 1.142 58 L HN 0.520 nan 8.230 nan 0.000 0.473 59 K N 2.225 122.626 120.400 0.003 0.000 2.127 59 K HA 0.258 4.578 4.320 0.000 0.000 0.240 59 K C 1.199 177.803 176.600 0.007 0.000 1.024 59 K CA 0.155 56.452 56.287 0.016 0.000 0.918 59 K CB 0.563 33.079 32.500 0.027 0.000 1.108 59 K HN 0.615 nan 8.250 nan 0.000 0.485 60 E N 1.207 121.415 120.200 0.014 0.000 2.110 60 E HA -0.196 4.155 4.350 0.000 0.000 0.193 60 E C 1.167 177.776 176.600 0.016 0.000 0.988 60 E CA 2.031 58.439 56.400 0.013 0.000 0.804 60 E CB -0.865 28.843 29.700 0.014 0.000 0.745 60 E HN 0.760 nan 8.360 nan 0.000 0.458 61 D N -0.680 119.733 120.400 0.022 0.000 2.338 61 D HA -0.041 4.599 4.640 0.000 0.000 0.239 61 D C 0.354 176.674 176.300 0.033 0.000 1.095 61 D CA 0.520 54.538 54.000 0.030 0.000 0.888 61 D CB 0.274 41.097 40.800 0.038 0.000 0.899 61 D HN 0.164 nan 8.370 nan 0.000 0.525 62 K N -1.191 119.217 120.400 0.013 0.000 3.339 62 K HA -0.127 4.193 4.320 0.000 0.000 0.299 62 K C -0.395 176.200 176.600 -0.008 0.000 1.270 62 K CA 0.460 56.745 56.287 -0.004 0.000 0.875 62 K CB -2.636 29.884 32.500 0.032 0.000 1.298 62 K HN 0.317 nan 8.250 nan 0.000 0.485 63 S N -0.494 115.212 115.700 0.011 0.000 2.687 63 S HA 0.631 5.101 4.470 0.000 0.000 0.283 63 S C -0.099 174.488 174.600 -0.023 0.000 1.170 63 S CA -0.624 57.614 58.200 0.062 0.000 1.008 63 S CB 0.847 64.129 63.200 0.137 0.000 1.026 63 S HN 0.188 nan 8.310 nan 0.000 0.541 64 Y N 0.997 121.402 120.300 0.175 0.000 2.342 64 Y HA 0.295 4.845 4.550 0.000 0.000 0.334 64 Y C 0.589 176.492 175.900 0.005 0.000 1.067 64 Y CA -0.483 57.685 58.100 0.114 0.000 1.128 64 Y CB 0.863 39.410 38.460 0.144 0.000 1.200 64 Y HN 0.600 nan 8.280 nan 0.000 0.464 65 N N 2.184 120.976 118.700 0.154 0.000 2.415 65 N HA 0.287 5.027 4.740 0.000 0.000 0.246 65 N C -1.521 173.926 175.510 -0.106 0.000 1.078 65 N CA -0.243 52.814 53.050 0.013 0.000 0.942 65 N CB 0.577 39.073 38.487 0.016 0.000 1.140 65 N HN 0.252 nan 8.380 nan 0.000 0.501 66 V N 2.903 122.633 119.914 -0.308 0.000 2.333 66 V HA 0.254 4.374 4.120 0.000 0.000 0.274 66 V C 0.097 175.974 176.094 -0.362 0.000 1.028 66 V CA -0.437 61.519 62.300 -0.573 0.000 0.851 66 V CB 1.055 32.205 31.823 -1.122 0.000 1.000 66 V HN 0.534 nan 8.190 nan 0.000 0.456 67 T N 3.772 118.174 114.554 -0.253 0.000 2.772 67 T HA 0.343 4.693 4.350 0.000 0.000 0.288 67 T C 0.160 174.822 174.700 -0.064 0.000 0.994 67 T CA -0.215 61.822 62.100 -0.105 0.000 0.951 67 T CB 1.173 70.023 68.868 -0.030 0.000 0.933 67 T HN 0.564 nan 8.240 nan 0.000 0.447 68 S N 2.144 117.831 115.700 -0.021 0.000 2.508 68 S HA 0.606 5.076 4.470 0.000 0.000 0.284 68 S C -0.433 174.193 174.600 0.043 0.000 1.192 68 S CA -0.649 57.577 58.200 0.044 0.000 1.070 68 S CB 1.415 64.644 63.200 0.049 0.000 1.004 68 S HN 0.583 nan 8.310 nan 0.000 0.493 69 V N 6.574 126.517 119.914 0.048 0.000 2.483 69 V HA 0.689 4.809 4.120 0.000 0.000 0.297 69 V C -1.167 174.913 176.094 -0.023 0.000 1.027 69 V CA -0.688 61.547 62.300 -0.107 0.000 0.855 69 V CB 0.855 32.602 31.823 -0.127 0.000 0.995 69 V HN 0.787 nan 8.190 nan 0.000 0.424 70 L N 3.616 124.779 121.223 -0.099 0.000 2.333 70 L HA 0.744 5.084 4.340 0.000 0.000 0.263 70 L C -1.144 175.757 176.870 0.051 0.000 1.014 70 L CA -0.839 54.010 54.840 0.015 0.000 0.820 70 L CB 1.960 43.962 42.059 -0.095 0.000 1.352 70 L HN 0.565 nan 8.230 nan 0.000 0.421 71 F N 2.396 122.315 119.950 -0.051 0.000 2.313 71 F HA 0.551 5.078 4.527 0.000 0.000 0.369 71 F C -0.189 175.585 175.800 -0.044 0.000 1.109 71 F CA -0.497 57.473 58.000 -0.050 0.000 1.132 71 F CB 0.379 39.371 39.000 -0.013 0.000 1.291 71 F HN 0.544 nan 8.300 nan 0.000 0.496 72 R N 3.284 123.623 120.500 -0.267 0.000 2.621 72 R HA 0.323 4.663 4.340 0.000 0.000 0.292 72 R C -0.125 175.970 176.300 -0.342 0.000 0.969 72 R CA -0.517 55.400 56.100 -0.305 0.000 0.887 72 R CB 1.666 31.865 30.300 -0.168 0.000 1.180 72 R HN 0.389 nan 8.270 nan 0.000 0.450 73 K N 1.260 121.458 120.400 -0.338 0.000 3.156 73 K HA -0.189 4.131 4.320 0.000 0.000 0.266 73 K C 0.054 176.516 176.600 -0.230 0.000 0.966 73 K CA 1.380 57.525 56.287 -0.236 0.000 0.719 73 K CB -1.869 30.549 32.500 -0.137 0.000 1.333 73 K HN 0.874 nan 8.250 nan 0.000 0.468 74 K N -2.937 117.224 120.400 -0.398 0.000 3.274 74 K HA -0.235 4.085 4.320 0.000 0.000 0.300 74 K C 0.129 176.784 176.600 0.092 0.000 1.230 74 K CA 2.259 58.451 56.287 -0.158 0.000 0.884 74 K CB -1.151 31.338 32.500 -0.019 0.000 1.242 74 K HN 0.801 nan 8.250 nan 0.000 0.467 75 K N -1.599 118.813 120.400 0.021 0.000 2.480 75 K HA 0.549 4.869 4.320 0.000 0.000 0.258 75 K C -0.473 176.233 176.600 0.177 0.000 0.990 75 K CA -0.566 55.803 56.287 0.137 0.000 0.857 75 K CB 2.301 34.831 32.500 0.051 0.000 1.384 75 K HN 0.179 nan 8.250 nan 0.000 0.446 76 c N 2.039 120.716 118.600 0.128 0.000 2.281 76 c HA 0.310 4.880 4.570 0.000 0.000 0.336 76 c C -0.433 173.542 174.090 -0.191 0.000 1.217 76 c CA -0.957 55.350 56.329 -0.037 0.000 1.730 76 c CB -0.788 41.651 42.510 -0.117 0.000 2.338 76 c HN 0.571 nan 8.230 nan 0.000 0.521 77 D N 1.632 121.892 120.400 -0.233 0.000 2.210 77 D HA 0.420 5.060 4.640 0.000 0.000 0.249 77 D C -0.735 175.355 176.300 -0.350 0.000 1.078 77 D CA 0.107 53.995 54.000 -0.187 0.000 0.875 77 D CB 0.691 41.423 40.800 -0.112 0.000 1.175 77 D HN 0.501 nan 8.370 nan 0.000 0.440 78 Y N -0.154 120.141 120.300 -0.008 0.000 2.350 78 Y HA 0.493 5.043 4.550 0.000 0.000 0.338 78 Y C 0.318 176.199 175.900 -0.032 0.000 0.961 78 Y CA -0.715 57.374 58.100 -0.018 0.000 1.100 78 Y CB 1.053 39.504 38.460 -0.016 0.000 1.179 78 Y HN 0.493 nan 8.280 nan 0.000 0.454 79 W N 3.315 124.668 121.300 0.089 0.000 2.336 79 W HA 0.786 5.446 4.660 0.000 0.000 0.315 79 W C -1.128 175.400 176.519 0.015 0.000 1.016 79 W CA -1.430 55.935 57.345 0.033 0.000 1.318 79 W CB -0.058 29.394 29.460 -0.014 0.000 1.247 79 W HN 0.880 nan 8.180 nan 0.000 0.414 80 I N 2.530 123.107 120.570 0.012 0.000 2.315 80 I HA 0.829 4.999 4.170 0.000 0.000 0.291 80 I C 0.025 176.126 176.117 -0.026 0.000 1.006 80 I CA -1.377 59.908 61.300 -0.025 0.000 1.265 80 I CB 0.599 38.585 38.000 -0.023 0.000 1.387 80 I HN 0.601 nan 8.210 nan 0.000 0.475 81 R N 2.646 123.090 120.500 -0.094 0.000 2.912 81 R HA 0.904 5.244 4.340 0.000 0.000 0.262 81 R C -0.360 175.856 176.300 -0.139 0.000 1.057 81 R CA -0.469 55.584 56.100 -0.078 0.000 0.981 81 R CB 2.023 32.238 30.300 -0.141 0.000 1.201 81 R HN 0.955 nan 8.270 nan 0.000 0.484 82 T N 1.530 116.071 114.554 -0.021 0.000 2.809 82 T HA 0.543 4.893 4.350 0.000 0.000 0.284 82 T C -0.796 174.071 174.700 0.277 0.000 0.992 82 T CA -0.352 61.784 62.100 0.059 0.000 0.957 82 T CB 0.268 69.204 68.868 0.113 0.000 0.942 82 T HN 0.418 nan 8.240 nan 0.000 0.439 83 F N 2.692 122.738 119.950 0.160 0.000 2.361 83 F HA 0.433 4.960 4.527 0.000 0.000 0.364 83 F C 0.333 176.311 175.800 0.297 0.000 1.120 83 F CA -1.130 57.004 58.000 0.222 0.000 1.102 83 F CB 1.177 40.270 39.000 0.156 0.000 1.183 83 F HN 0.159 nan 8.300 nan 0.000 0.476 84 V N 5.321 125.520 119.914 0.474 0.000 2.509 84 V HA 0.196 4.316 4.120 0.000 0.000 0.284 84 V C -2.063 174.297 176.094 0.443 0.000 1.047 84 V CA -2.176 60.346 62.300 0.369 0.000 0.952 84 V CB 1.119 33.087 31.823 0.240 0.000 0.988 84 V HN 0.500 nan 8.190 nan 0.000 0.469 85 P HA 0.096 nan 4.420 nan 0.000 0.264 85 P C 0.396 177.723 177.300 0.045 0.000 1.183 85 P CA 0.649 63.885 63.100 0.227 0.000 0.763 85 P CB 0.484 32.278 31.700 0.156 0.000 0.807 86 G N 1.218 109.932 108.800 -0.143 0.000 2.630 86 G HA2 0.237 4.197 3.960 0.000 0.000 0.223 86 G HA3 0.237 4.197 3.960 0.000 0.000 0.223 86 G C 1.229 176.064 174.900 -0.109 0.000 1.434 86 G CA 0.159 45.193 45.100 -0.111 0.000 1.057 86 G HN 0.439 nan 8.290 nan 0.000 0.570 87 S N -1.050 114.589 115.700 -0.102 0.000 2.383 87 S HA -0.022 4.449 4.470 0.000 0.000 0.227 87 S C 0.940 175.484 174.600 -0.092 0.000 1.026 87 S CA 1.366 59.520 58.200 -0.077 0.000 0.981 87 S CB -0.432 62.728 63.200 -0.065 0.000 0.818 87 S HN 0.744 nan 8.310 nan 0.000 0.472 88 Q N 0.572 120.287 119.800 -0.141 0.000 2.413 88 Q HA 0.639 4.979 4.340 0.000 0.000 0.276 88 Q C -3.361 172.516 176.000 -0.205 0.000 1.099 88 Q CA -2.996 52.726 55.803 -0.134 0.000 0.814 88 Q CB 0.932 29.601 28.738 -0.115 0.000 1.379 88 Q HN -0.011 nan 8.270 nan 0.000 0.436 89 P HA 0.039 nan 4.420 nan 0.000 0.264 89 P C 0.574 177.719 177.300 -0.257 0.000 1.193 89 P CA 1.538 64.581 63.100 -0.095 0.000 0.763 89 P CB 0.426 32.182 31.700 0.093 0.000 0.810 90 G N 1.711 110.118 108.800 -0.655 0.000 2.213 90 G HA2 -0.221 3.739 3.960 0.000 0.000 0.236 90 G HA3 -0.221 3.739 3.960 0.000 0.000 0.236 90 G C 0.072 174.388 174.900 -0.972 0.000 0.991 90 G CA -0.225 44.187 45.100 -1.145 0.000 0.629 90 G HN 0.591 nan 8.290 nan 0.000 0.517 91 E N -0.292 119.323 120.200 -0.975 0.000 2.179 91 E HA 0.713 5.063 4.350 0.000 0.000 0.275 91 E C -0.911 175.073 176.600 -1.027 0.000 0.945 91 E CA -0.861 55.110 56.400 -0.716 0.000 0.792 91 E CB 0.796 30.262 29.700 -0.390 0.000 1.125 91 E HN 0.138 nan 8.360 nan 0.000 0.397 92 F N 0.697 120.560 119.950 -0.143 0.000 2.613 92 F HA 0.358 4.885 4.527 0.000 0.000 0.310 92 F C 0.264 176.022 175.800 -0.069 0.000 1.085 92 F CA -0.824 57.135 58.000 -0.068 0.000 0.945 92 F CB 2.231 41.203 39.000 -0.048 0.000 1.298 92 F HN 0.233 nan 8.300 nan 0.000 0.455 93 T N 1.437 116.118 114.554 0.211 0.000 2.950 93 T HA 0.616 4.966 4.350 0.000 0.000 0.288 93 T C -1.335 173.511 174.700 0.243 0.000 1.035 93 T CA -0.601 61.614 62.100 0.191 0.000 1.028 93 T CB 1.136 70.091 68.868 0.146 0.000 1.109 93 T HN 0.540 nan 8.240 nan 0.000 0.514 94 L N 3.496 124.852 121.223 0.221 0.000 2.313 94 L HA 0.614 4.954 4.340 0.000 0.000 0.282 94 L C 0.826 177.795 176.870 0.165 0.000 1.092 94 L CA 0.213 55.141 54.840 0.146 0.000 0.831 94 L CB 0.217 42.156 42.059 -0.201 0.000 1.159 94 L HN 0.782 nan 8.230 nan 0.000 0.442 95 G N 3.554 112.482 108.800 0.213 0.000 2.442 95 G HA2 0.141 4.101 3.960 0.000 0.000 0.249 95 G HA3 0.141 4.101 3.960 0.000 0.000 0.249 95 G C 0.019 175.035 174.900 0.193 0.000 1.263 95 G CA -0.337 44.874 45.100 0.185 0.000 0.846 95 G HN 0.887 nan 8.290 nan 0.000 0.555 96 N N 0.191 118.988 118.700 0.161 0.000 2.727 96 N HA -0.187 4.553 4.740 0.000 0.000 0.251 96 N C 1.010 176.671 175.510 0.251 0.000 1.040 96 N CA 0.784 53.928 53.050 0.155 0.000 0.712 96 N CB -0.894 37.658 38.487 0.109 0.000 0.912 96 N HN 0.623 nan 8.380 nan 0.000 0.545 97 I N 0.254 120.959 120.570 0.225 0.000 2.493 97 I HA -0.235 3.935 4.170 0.000 0.000 0.254 97 I C 2.364 178.634 176.117 0.255 0.000 1.160 97 I CA 2.026 63.483 61.300 0.263 0.000 1.445 97 I CB 0.003 38.090 38.000 0.146 0.000 1.086 97 I HN 0.445 nan 8.210 nan 0.000 0.433 98 K N 0.417 120.911 120.400 0.156 0.000 2.209 98 K HA -0.156 4.164 4.320 0.000 0.000 0.204 98 K C 1.975 178.618 176.600 0.072 0.000 1.048 98 K CA 1.590 57.939 56.287 0.103 0.000 0.940 98 K CB -1.386 31.154 32.500 0.067 0.000 0.729 98 K HN 0.682 nan 8.250 nan 0.000 0.451 99 S N -0.889 114.832 115.700 0.034 0.000 2.522 99 S HA 0.054 4.524 4.470 0.000 0.000 0.227 99 S C 0.344 174.823 174.600 -0.202 0.000 0.986 99 S CA -0.125 58.007 58.200 -0.113 0.000 0.929 99 S CB -0.535 62.531 63.200 -0.223 0.000 0.769 99 S HN 0.519 nan 8.310 nan 0.000 0.529 100 Y N 2.994 123.299 120.300 0.009 0.000 2.434 100 Y HA 0.504 5.054 4.550 0.000 0.000 0.341 100 Y C -2.600 173.311 175.900 0.019 0.000 0.965 100 Y CA -2.798 55.306 58.100 0.007 0.000 1.205 100 Y CB 0.468 38.929 38.460 0.003 0.000 1.121 100 Y HN 0.133 nan 8.280 nan 0.000 0.507 101 P HA 0.177 nan 4.420 nan 0.000 0.271 101 P C 0.935 178.296 177.300 0.102 0.000 1.226 101 P CA 0.789 63.942 63.100 0.089 0.000 0.765 101 P CB 1.057 32.787 31.700 0.051 0.000 0.835 102 G N 2.354 111.210 108.800 0.093 0.000 2.299 102 G HA2 -0.258 3.702 3.960 0.000 0.000 0.237 102 G HA3 -0.258 3.702 3.960 0.000 0.000 0.237 102 G C -0.166 174.799 174.900 0.109 0.000 1.027 102 G CA -0.211 44.944 45.100 0.092 0.000 0.619 102 G HN 0.588 nan 8.290 nan 0.000 0.513 103 L N 3.308 124.607 121.223 0.127 0.000 2.407 103 L HA 0.614 4.954 4.340 0.000 0.000 0.282 103 L C 1.807 178.749 176.870 0.121 0.000 1.110 103 L CA 1.436 56.352 54.840 0.127 0.000 0.863 103 L CB 0.864 42.987 42.059 0.106 0.000 1.207 103 L HN 0.432 nan 8.230 nan 0.000 0.454 104 T N -0.386 114.236 114.554 0.114 0.000 3.014 104 T HA 0.251 4.601 4.350 0.000 0.000 0.250 104 T C 0.727 175.489 174.700 0.103 0.000 1.060 104 T CA 0.374 62.533 62.100 0.098 0.000 1.040 104 T CB 0.046 68.962 68.868 0.080 0.000 0.971 104 T HN 0.485 nan 8.240 nan 0.000 0.497 105 S N -0.473 115.302 115.700 0.126 0.000 2.550 105 S HA 0.651 5.121 4.470 0.000 0.000 0.270 105 S C -2.449 172.273 174.600 0.204 0.000 1.145 105 S CA -0.781 57.499 58.200 0.132 0.000 0.852 105 S CB 1.810 65.064 63.200 0.089 0.000 1.119 105 S HN 0.400 nan 8.310 nan 0.000 0.465 106 Y N 2.629 122.950 120.300 0.035 0.000 2.376 106 Y HA 0.615 5.165 4.550 0.000 0.000 0.321 106 Y C -1.971 173.939 175.900 0.016 0.000 1.189 106 Y CA -0.723 57.394 58.100 0.028 0.000 1.069 106 Y CB 1.257 39.720 38.460 0.006 0.000 1.292 106 Y HN 0.711 nan 8.280 nan 0.000 0.430 107 L N 6.748 127.847 121.223 -0.206 0.000 2.410 107 L HA 0.892 5.232 4.340 0.000 0.000 0.270 107 L C -1.878 174.844 176.870 -0.248 0.000 0.983 107 L CA -0.757 54.015 54.840 -0.113 0.000 0.822 107 L CB 1.959 43.995 42.059 -0.039 0.000 1.285 107 L HN 0.365 nan 8.230 nan 0.000 0.409 108 V N 4.788 124.580 119.914 -0.203 0.000 2.555 108 V HA 0.697 4.817 4.120 0.000 0.000 0.302 108 V C -0.482 175.483 176.094 -0.215 0.000 1.038 108 V CA -0.679 61.396 62.300 -0.374 0.000 0.887 108 V CB 1.793 33.331 31.823 -0.475 0.000 0.991 108 V HN 0.797 nan 8.190 nan 0.000 0.434 109 R N 2.820 123.178 120.500 -0.235 0.000 2.510 109 R HA 0.580 4.921 4.340 0.000 0.000 0.294 109 R C -1.593 174.570 176.300 -0.227 0.000 1.056 109 R CA -0.450 55.538 56.100 -0.187 0.000 0.918 109 R CB 1.935 32.184 30.300 -0.086 0.000 1.187 109 R HN 0.551 nan 8.270 nan 0.000 0.437 110 V N 6.246 125.957 119.914 -0.337 0.000 2.403 110 V HA -0.000 4.120 4.120 0.000 0.000 0.265 110 V C 1.296 177.240 176.094 -0.249 0.000 1.034 110 V CA 0.047 62.125 62.300 -0.369 0.000 1.036 110 V CB 0.876 32.298 31.823 -0.669 0.000 1.032 110 V HN 0.727 nan 8.190 nan 0.000 0.478 111 V N 3.920 123.728 119.914 -0.177 0.000 2.255 111 V HA -0.005 4.115 4.120 0.000 0.000 0.243 111 V C 0.980 176.976 176.094 -0.164 0.000 1.038 111 V CA 1.709 63.900 62.300 -0.182 0.000 1.008 111 V CB -0.006 31.669 31.823 -0.246 0.000 0.645 111 V HN 0.965 nan 8.190 nan 0.000 0.449 112 S N -1.681 113.940 115.700 -0.131 0.000 2.533 112 S HA 0.645 5.115 4.470 0.000 0.000 0.271 112 S C -0.763 173.830 174.600 -0.010 0.000 1.143 112 S CA -0.261 57.899 58.200 -0.066 0.000 0.891 112 S CB 2.422 65.581 63.200 -0.068 0.000 1.105 112 S HN 0.341 nan 8.310 nan 0.000 0.468 113 T N 0.721 115.256 114.554 -0.031 0.000 2.942 113 T HA 0.492 4.842 4.350 0.000 0.000 0.327 113 T C -0.787 173.769 174.700 -0.241 0.000 1.360 113 T CA -0.409 61.635 62.100 -0.093 0.000 1.055 113 T CB 1.227 70.027 68.868 -0.114 0.000 1.261 113 T HN 0.867 nan 8.240 nan 0.000 0.485 114 N N 2.066 120.604 118.700 -0.270 0.000 2.203 114 N HA 0.155 4.895 4.740 0.000 0.000 0.207 114 N C 0.628 176.191 175.510 0.089 0.000 1.130 114 N CA 0.108 53.077 53.050 -0.135 0.000 0.861 114 N CB -0.554 37.809 38.487 -0.206 0.000 1.005 114 N HN 0.777 nan 8.380 nan 0.000 0.507 115 Y N -0.697 119.721 120.300 0.196 0.000 2.884 115 Y HA -0.410 4.140 4.550 0.000 0.000 0.483 115 Y C 1.245 177.202 175.900 0.096 0.000 1.209 115 Y CA 1.835 60.088 58.100 0.255 0.000 2.681 115 Y CB -1.947 36.600 38.460 0.144 0.000 0.894 115 Y HN 0.503 nan 8.280 nan 0.000 0.529 116 N N -0.654 118.136 118.700 0.149 0.000 2.325 116 N HA 0.380 5.120 4.740 0.000 0.000 0.182 116 N C 1.260 176.749 175.510 -0.036 0.000 1.088 116 N CA 1.351 54.401 53.050 0.000 0.000 0.879 116 N CB -0.185 38.309 38.487 0.011 0.000 0.983 116 N HN 0.682 nan 8.380 nan 0.000 0.471 117 Q N -0.045 119.767 119.800 0.019 0.000 2.589 117 Q HA 0.290 4.630 4.340 0.000 0.000 0.216 117 Q C 0.104 176.287 176.000 0.306 0.000 0.774 117 Q CA 0.992 56.843 55.803 0.081 0.000 0.909 117 Q CB -0.286 28.490 28.738 0.064 0.000 1.283 117 Q HN 0.821 nan 8.270 nan 0.000 0.597 118 H N -3.098 116.210 119.070 0.397 0.000 2.949 118 H HA 0.913 5.469 4.556 0.000 0.000 0.356 118 H C -0.844 174.583 175.328 0.166 0.000 1.212 118 H CA -1.164 55.102 56.048 0.364 0.000 1.136 118 H CB 1.734 31.607 29.762 0.185 0.000 1.869 118 H HN 0.670 nan 8.280 nan 0.000 0.556 119 A N 1.384 124.296 122.820 0.153 0.000 2.604 119 A HA 0.602 4.922 4.320 0.000 0.000 0.295 119 A C -1.441 176.130 177.584 -0.022 0.000 1.067 119 A CA -0.893 51.117 52.037 -0.044 0.000 0.683 119 A CB 1.597 20.318 19.000 -0.465 0.000 1.281 119 A HN 0.662 nan 8.150 nan 0.000 0.407 120 M N 2.105 121.687 119.600 -0.029 0.000 2.197 120 M HA 0.489 4.969 4.480 0.000 0.000 0.301 120 M C -1.481 174.773 176.300 -0.077 0.000 0.987 120 M CA -0.599 54.675 55.300 -0.043 0.000 0.921 120 M CB 1.926 34.521 32.600 -0.007 0.000 1.569 120 M HN 0.464 nan 8.290 nan 0.000 0.431 121 V N 4.024 123.877 119.914 -0.103 0.000 2.540 121 V HA 0.477 4.597 4.120 0.000 0.000 0.302 121 V C -0.998 175.065 176.094 -0.052 0.000 1.035 121 V CA -0.750 61.456 62.300 -0.156 0.000 0.873 121 V CB 2.030 33.714 31.823 -0.232 0.000 0.992 121 V HN 0.708 nan 8.190 nan 0.000 0.428 122 F N 5.138 124.930 119.950 -0.262 0.000 2.421 122 F HA 0.784 5.311 4.527 0.000 0.000 0.337 122 F C -1.015 174.547 175.800 -0.396 0.000 1.105 122 F CA -0.605 57.331 58.000 -0.106 0.000 1.049 122 F CB 0.991 39.991 39.000 0.000 0.000 1.139 122 F HN 0.357 nan 8.300 nan 0.000 0.479 123 F N 4.796 124.271 119.950 -0.791 0.000 2.540 123 F HA 0.523 5.050 4.527 0.000 0.000 0.317 123 F C -0.464 174.808 175.800 -0.880 0.000 1.104 123 F CA -0.885 56.715 58.000 -0.666 0.000 0.913 123 F CB 2.123 40.884 39.000 -0.399 0.000 1.170 123 F HN 0.326 nan 8.300 nan 0.000 0.450 124 K N 2.044 122.180 120.400 -0.441 0.000 2.482 124 K HA 0.888 5.208 4.320 0.000 0.000 0.251 124 K C -1.798 174.657 176.600 -0.242 0.000 0.936 124 K CA -0.712 55.438 56.287 -0.227 0.000 0.791 124 K CB 2.080 34.573 32.500 -0.013 0.000 1.213 124 K HN 0.769 nan 8.250 nan 0.000 0.428 125 A N 2.735 125.508 122.820 -0.078 0.000 2.459 125 A HA 0.479 4.799 4.320 0.000 0.000 0.296 125 A C -1.464 176.212 177.584 0.153 0.000 1.039 125 A CA -0.660 51.382 52.037 0.008 0.000 0.698 125 A CB 1.579 20.596 19.000 0.027 0.000 1.261 125 A HN 0.350 nan 8.150 nan 0.000 0.405 126 V N 2.104 122.103 119.914 0.142 0.000 2.333 126 V HA 0.599 4.719 4.120 0.000 0.000 0.274 126 V C 0.454 176.657 176.094 0.181 0.000 1.028 126 V CA -0.170 62.217 62.300 0.144 0.000 0.851 126 V CB 0.948 32.823 31.823 0.086 0.000 1.000 126 V HN 0.876 nan 8.190 nan 0.000 0.456 127 S N 3.898 119.755 115.700 0.261 0.000 2.552 127 S HA 0.515 4.985 4.470 0.000 0.000 0.314 127 S C -0.088 174.644 174.600 0.220 0.000 1.099 127 S CA -0.421 57.917 58.200 0.230 0.000 1.070 127 S CB 1.045 64.373 63.200 0.213 0.000 0.998 127 S HN 0.788 nan 8.310 nan 0.000 0.474 128 Q N 3.211 123.095 119.800 0.141 0.000 2.453 128 Q HA -0.230 4.110 4.340 0.000 0.000 0.294 128 Q C 0.125 176.175 176.000 0.083 0.000 1.295 128 Q CA 1.227 57.094 55.803 0.107 0.000 0.853 128 Q CB -2.252 26.553 28.738 0.112 0.000 1.193 128 Q HN 1.020 nan 8.270 nan 0.000 0.461 129 N N -1.907 116.835 118.700 0.071 0.000 2.708 129 N HA -0.266 4.474 4.740 0.000 0.000 0.251 129 N C -0.804 174.708 175.510 0.002 0.000 1.123 129 N CA 1.279 54.350 53.050 0.037 0.000 0.739 129 N CB -0.385 38.117 38.487 0.025 0.000 1.113 129 N HN 0.419 nan 8.380 nan 0.000 0.561 130 R N 0.928 121.426 120.500 -0.003 0.000 2.343 130 R HA 0.263 4.603 4.340 0.000 0.000 0.320 130 R C -0.534 175.613 176.300 -0.255 0.000 0.956 130 R CA -0.568 55.429 56.100 -0.171 0.000 0.836 130 R CB 1.322 31.469 30.300 -0.255 0.000 1.151 130 R HN 0.198 nan 8.270 nan 0.000 0.450 131 E N 3.558 123.617 120.200 -0.235 0.000 2.003 131 E HA 0.071 4.421 4.350 0.000 0.000 0.279 131 E C -1.005 175.498 176.600 -0.161 0.000 1.132 131 E CA -0.173 56.158 56.400 -0.115 0.000 0.888 131 E CB 0.369 30.038 29.700 -0.051 0.000 1.056 131 E HN 0.370 nan 8.360 nan 0.000 0.399 132 Y N 3.679 124.021 120.300 0.070 0.000 2.352 132 Y HA 0.398 4.948 4.550 0.000 0.000 0.326 132 Y C -0.032 175.934 175.900 0.110 0.000 1.166 132 Y CA -0.749 57.388 58.100 0.062 0.000 1.182 132 Y CB 0.868 39.326 38.460 -0.003 0.000 1.216 132 Y HN 0.378 nan 8.280 nan 0.000 0.474 133 F N -0.073 119.901 119.950 0.039 0.000 2.619 133 F HA 0.956 5.483 4.527 0.000 0.000 0.308 133 F C -1.415 174.316 175.800 -0.115 0.000 1.097 133 F CA -1.429 56.492 58.000 -0.132 0.000 0.953 133 F CB 1.057 39.974 39.000 -0.137 0.000 1.287 133 F HN 0.569 nan 8.300 nan 0.000 0.446 134 A N 2.577 125.234 122.820 -0.272 0.000 2.594 134 A HA 0.896 5.216 4.320 0.000 0.000 0.291 134 A C -1.984 175.603 177.584 0.006 0.000 1.105 134 A CA -0.854 51.053 52.037 -0.217 0.000 0.694 134 A CB 1.602 20.511 19.000 -0.153 0.000 1.291 134 A HN 0.757 nan 8.150 nan 0.000 0.410 135 I N 0.702 121.350 120.570 0.131 0.000 2.533 135 I HA 0.538 4.708 4.170 0.000 0.000 0.290 135 I C 0.130 176.458 176.117 0.353 0.000 1.056 135 I CA -0.218 61.284 61.300 0.337 0.000 1.057 135 I CB 2.439 40.699 38.000 0.433 0.000 1.240 135 I HN 0.677 nan 8.210 nan 0.000 0.423 136 T N 3.720 118.414 114.554 0.234 0.000 2.797 136 T HA 0.598 4.948 4.350 0.000 0.000 0.279 136 T C -0.499 174.037 174.700 -0.273 0.000 0.991 136 T CA -0.692 61.364 62.100 -0.073 0.000 0.979 136 T CB 1.459 70.166 68.868 -0.268 0.000 0.943 136 T HN 0.551 nan 8.240 nan 0.000 0.444 137 L N 4.461 125.357 121.223 -0.546 0.000 2.288 137 L HA 0.368 4.708 4.340 0.000 0.000 0.283 137 L C -1.000 175.763 176.870 -0.178 0.000 1.072 137 L CA -0.904 53.619 54.840 -0.527 0.000 0.862 137 L CB -0.179 41.254 42.059 -1.044 0.000 1.245 137 L HN 0.722 nan 8.230 nan 0.000 0.432 138 Y N 2.566 122.811 120.300 -0.092 0.000 2.309 138 Y HA 0.480 5.030 4.550 0.000 0.000 0.327 138 Y C 0.936 176.970 175.900 0.223 0.000 1.172 138 Y CA -0.900 57.197 58.100 -0.004 0.000 1.280 138 Y CB 1.591 39.834 38.460 -0.361 0.000 1.234 138 Y HN 0.505 nan 8.280 nan 0.000 0.512 139 G N 2.401 111.561 108.800 0.599 0.000 2.566 139 G HA2 0.444 4.404 3.960 0.000 0.000 0.311 139 G HA3 0.444 4.404 3.960 0.000 0.000 0.311 139 G C 0.248 175.470 174.900 0.538 0.000 1.322 139 G CA -0.756 44.664 45.100 0.534 0.000 0.969 139 G HN 0.547 nan 8.290 nan 0.000 0.490 140 R N 0.006 120.685 120.500 0.298 0.000 2.115 140 R HA 0.088 4.428 4.340 0.000 0.000 0.226 140 R C 1.830 178.231 176.300 0.169 0.000 1.100 140 R CA 1.609 57.679 56.100 -0.051 0.000 0.980 140 R CB -0.129 30.041 30.300 -0.216 0.000 0.875 140 R HN 0.688 nan 8.270 nan 0.000 0.445 141 T N -3.229 111.423 114.554 0.163 0.000 2.937 141 T HA 0.316 4.666 4.350 0.000 0.000 0.283 141 T C 0.677 175.290 174.700 -0.145 0.000 1.012 141 T CA -0.866 61.252 62.100 0.030 0.000 0.997 141 T CB 1.572 70.427 68.868 -0.020 0.000 1.136 141 T HN -0.059 nan 8.240 nan 0.000 0.551 142 K N 0.003 120.115 120.400 -0.480 0.000 2.288 142 K HA 0.075 4.395 4.320 0.000 0.000 0.201 142 K C 0.478 176.985 176.600 -0.155 0.000 1.048 142 K CA 0.798 56.804 56.287 -0.468 0.000 0.956 142 K CB 0.153 32.346 32.500 -0.511 0.000 0.746 142 K HN 0.546 nan 8.250 nan 0.000 0.461 143 E N 0.754 120.899 120.200 -0.092 0.000 2.207 143 E HA 0.426 4.776 4.350 0.000 0.000 0.270 143 E C -0.503 176.108 176.600 0.018 0.000 0.927 143 E CA -0.462 55.920 56.400 -0.030 0.000 0.799 143 E CB 2.206 31.883 29.700 -0.037 0.000 1.172 143 E HN 0.001 nan 8.360 nan 0.000 0.404 144 L N 0.418 121.661 121.223 0.032 0.000 2.359 144 L HA 0.382 4.722 4.340 0.000 0.000 0.256 144 L C 0.483 177.370 176.870 0.029 0.000 1.026 144 L CA -1.066 53.808 54.840 0.057 0.000 0.828 144 L CB 2.220 44.333 42.059 0.091 0.000 1.406 144 L HN 0.593 nan 8.230 nan 0.000 0.413 145 T N -2.653 111.923 114.554 0.037 0.000 2.802 145 T HA 0.091 4.442 4.350 0.000 0.000 0.305 145 T C 1.010 175.713 174.700 0.004 0.000 1.053 145 T CA -0.360 61.751 62.100 0.018 0.000 1.058 145 T CB 1.113 69.998 68.868 0.028 0.000 0.988 145 T HN 0.557 nan 8.240 nan 0.000 0.539 146 S N 0.009 115.704 115.700 -0.008 0.000 2.402 146 S HA -0.088 4.382 4.470 0.000 0.000 0.229 146 S C 1.885 176.489 174.600 0.007 0.000 1.021 146 S CA 1.129 59.318 58.200 -0.019 0.000 0.974 146 S CB -0.472 62.714 63.200 -0.024 0.000 0.800 146 S HN 0.897 nan 8.310 nan 0.000 0.484 147 E N 1.074 121.283 120.200 0.014 0.000 2.077 147 E HA -0.126 4.224 4.350 0.000 0.000 0.193 147 E C 1.866 178.482 176.600 0.027 0.000 0.989 147 E CA 0.938 57.350 56.400 0.021 0.000 0.800 147 E CB -0.124 29.586 29.700 0.017 0.000 0.746 147 E HN 0.430 nan 8.360 nan 0.000 0.452 148 L N 0.385 121.616 121.223 0.013 0.000 2.109 148 L HA -0.139 4.201 4.340 0.000 0.000 0.207 148 L C 2.561 179.497 176.870 0.110 0.000 1.086 148 L CA 1.049 55.889 54.840 -0.000 0.000 0.760 148 L CB -0.226 41.795 42.059 -0.064 0.000 0.910 148 L HN 0.037 nan 8.230 nan 0.000 0.437 149 K N 0.092 120.567 120.400 0.124 0.000 2.057 149 K HA -0.157 4.163 4.320 0.000 0.000 0.206 149 K C 1.957 178.735 176.600 0.297 0.000 1.050 149 K CA 1.272 57.705 56.287 0.243 0.000 0.935 149 K CB -0.043 32.468 32.500 0.019 0.000 0.715 149 K HN 0.341 nan 8.250 nan 0.000 0.439 150 E N 0.649 120.941 120.200 0.152 0.000 2.204 150 E HA -0.160 4.190 4.350 0.000 0.000 0.194 150 E C 1.744 178.436 176.600 0.153 0.000 0.989 150 E CA 0.718 57.200 56.400 0.138 0.000 0.824 150 E CB -0.018 29.724 29.700 0.070 0.000 0.756 150 E HN 0.187 nan 8.360 nan 0.000 0.477 151 N N 0.390 119.180 118.700 0.151 0.000 2.216 151 N HA -0.151 4.589 4.740 0.000 0.000 0.183 151 N C 1.390 177.034 175.510 0.224 0.000 1.017 151 N CA 0.761 53.896 53.050 0.140 0.000 0.861 151 N CB -0.145 38.389 38.487 0.079 0.000 0.986 151 N HN 0.147 nan 8.380 nan 0.000 0.428 152 F N 0.622 120.659 119.950 0.144 0.000 2.146 152 F HA 0.032 4.559 4.527 0.000 0.000 0.298 152 F C 1.905 177.831 175.800 0.210 0.000 1.096 152 F CA 1.071 59.186 58.000 0.192 0.000 1.275 152 F CB -0.095 39.016 39.000 0.185 0.000 1.008 152 F HN 0.012 nan 8.300 nan 0.000 0.480 153 I N 0.312 120.969 120.570 0.146 0.000 2.226 153 I HA -0.281 3.889 4.170 0.000 0.000 0.245 153 I C 2.617 178.722 176.117 -0.019 0.000 1.100 153 I CA 1.462 62.776 61.300 0.022 0.000 1.374 153 I CB -0.526 37.589 38.000 0.192 0.000 1.057 153 I HN 0.123 nan 8.210 nan 0.000 0.413 154 R N 0.707 121.241 120.500 0.058 0.000 2.073 154 R HA -0.230 4.110 4.340 0.000 0.000 0.234 154 R C 2.409 178.746 176.300 0.062 0.000 1.134 154 R CA 1.760 57.894 56.100 0.057 0.000 0.952 154 R CB -0.399 29.951 30.300 0.084 0.000 0.850 154 R HN 0.243 nan 8.270 nan 0.000 0.433 155 F N 1.111 121.019 119.950 -0.070 0.000 2.146 155 F HA -0.071 4.456 4.527 0.000 0.000 0.298 155 F C 2.125 177.857 175.800 -0.114 0.000 1.096 155 F CA 1.611 59.567 58.000 -0.075 0.000 1.275 155 F CB -0.436 38.539 39.000 -0.042 0.000 1.008 155 F HN -0.025 nan 8.300 nan 0.000 0.480 156 S N 0.515 116.012 115.700 -0.339 0.000 2.359 156 S HA -0.236 4.234 4.470 0.000 0.000 0.224 156 S C 1.958 176.396 174.600 -0.270 0.000 1.035 156 S CA 1.689 59.638 58.200 -0.418 0.000 1.018 156 S CB -0.370 62.523 63.200 -0.512 0.000 0.876 156 S HN 0.385 nan 8.310 nan 0.000 0.448 157 K N 1.321 121.613 120.400 -0.180 0.000 2.097 157 K HA -0.074 4.246 4.320 0.000 0.000 0.206 157 K C 2.434 178.959 176.600 -0.124 0.000 1.049 157 K CA 1.460 57.680 56.287 -0.111 0.000 0.933 157 K CB -0.277 32.188 32.500 -0.058 0.000 0.717 157 K HN 0.490 nan 8.250 nan 0.000 0.442 158 S N 0.702 116.305 115.700 -0.162 0.000 2.507 158 S HA -0.048 4.422 4.470 0.000 0.000 0.235 158 S C 1.480 175.951 174.600 -0.214 0.000 0.988 158 S CA 0.686 58.793 58.200 -0.154 0.000 0.944 158 S CB -0.229 62.910 63.200 -0.102 0.000 0.762 158 S HN 0.221 nan 8.310 nan 0.000 0.526 159 L N 0.802 121.863 121.223 -0.270 0.000 2.700 159 L HA 0.418 4.758 4.340 0.000 0.000 0.234 159 L C 1.554 178.381 176.870 -0.072 0.000 1.156 159 L CA 0.172 54.887 54.840 -0.209 0.000 0.946 159 L CB -0.385 41.556 42.059 -0.196 0.000 1.216 159 L HN 0.534 nan 8.230 nan 0.000 0.493 160 G N 0.756 109.512 108.800 -0.074 0.000 2.132 160 G HA2 -0.254 3.706 3.960 0.000 0.000 0.234 160 G HA3 -0.254 3.706 3.960 0.000 0.000 0.234 160 G C 0.013 174.893 174.900 -0.034 0.000 0.989 160 G CA -0.307 44.767 45.100 -0.044 0.000 0.676 160 G HN 0.236 nan 8.290 nan 0.000 0.522 161 L N 2.181 123.378 121.223 -0.042 0.000 2.264 161 L HA 0.437 4.777 4.340 0.000 0.000 0.289 161 L C -1.186 175.657 176.870 -0.045 0.000 1.044 161 L CA -2.143 52.652 54.840 -0.075 0.000 0.807 161 L CB 1.308 43.316 42.059 -0.085 0.000 1.192 161 L HN -0.003 nan 8.230 nan 0.000 0.425 162 P HA 0.148 nan 4.420 nan 0.000 0.277 162 P C 0.589 177.930 177.300 0.068 0.000 1.276 162 P CA -0.172 62.950 63.100 0.036 0.000 0.788 162 P CB 0.658 32.398 31.700 0.068 0.000 1.114 163 E N 0.937 121.175 120.200 0.062 0.000 2.085 163 E HA -0.247 4.103 4.350 0.000 0.000 0.194 163 E C 1.400 178.045 176.600 0.074 0.000 0.994 163 E CA 1.993 58.434 56.400 0.068 0.000 0.801 163 E CB -1.641 28.097 29.700 0.063 0.000 0.743 163 E HN 0.710 nan 8.360 nan 0.000 0.453 164 N N -0.099 118.642 118.700 0.069 0.000 2.550 164 N HA -0.134 4.606 4.740 0.000 0.000 0.186 164 N C 1.073 176.542 175.510 -0.069 0.000 1.110 164 N CA 1.216 54.273 53.050 0.011 0.000 0.912 164 N CB -0.468 38.012 38.487 -0.012 0.000 0.968 164 N HN 0.634 nan 8.380 nan 0.000 0.448 165 H N -0.296 118.762 119.070 -0.021 0.000 2.539 165 H HA 0.332 4.888 4.556 0.000 0.000 0.269 165 H C -0.067 175.222 175.328 -0.065 0.000 0.980 165 H CA -0.080 55.938 56.048 -0.049 0.000 1.152 165 H CB 0.915 30.634 29.762 -0.072 0.000 1.407 165 H HN 0.195 nan 8.280 nan 0.000 0.564 166 I N 2.020 122.612 120.570 0.037 0.000 2.362 166 I HA 0.179 4.349 4.170 0.000 0.000 0.289 166 I C -0.078 176.032 176.117 -0.012 0.000 0.994 166 I CA -0.882 60.411 61.300 -0.012 0.000 1.158 166 I CB 2.062 40.051 38.000 -0.017 0.000 1.315 166 I HN -0.200 nan 8.210 nan 0.000 0.451 167 V N 3.394 123.252 119.914 -0.093 0.000 2.914 167 V HA 0.624 4.744 4.120 0.000 0.000 0.314 167 V C -1.376 174.545 176.094 -0.288 0.000 1.084 167 V CA -0.626 61.637 62.300 -0.063 0.000 0.963 167 V CB 2.188 34.010 31.823 -0.002 0.000 1.025 167 V HN 0.499 nan 8.190 nan 0.000 0.432 168 F N 2.962 122.966 119.950 0.090 0.000 2.434 168 F HA 0.623 5.151 4.527 0.000 0.000 0.367 168 F C -2.271 173.555 175.800 0.044 0.000 1.093 168 F CA -1.961 56.074 58.000 0.059 0.000 1.085 168 F CB 1.545 40.580 39.000 0.058 0.000 1.322 168 F HN 0.384 nan 8.300 nan 0.000 0.452 169 P HA -0.053 nan 4.420 nan 0.000 0.262 169 P C -0.251 177.121 177.300 0.121 0.000 1.182 169 P CA 0.045 63.219 63.100 0.123 0.000 0.761 169 P CB 0.891 32.651 31.700 0.100 0.000 0.795 170 V N 6.395 126.372 119.914 0.105 0.000 2.572 170 V HA 0.180 4.300 4.120 0.000 0.000 0.291 170 V C -2.053 174.080 176.094 0.066 0.000 1.039 170 V CA -2.080 60.267 62.300 0.079 0.000 1.055 170 V CB 0.347 32.212 31.823 0.069 0.000 0.969 170 V HN 0.502 nan 8.190 nan 0.000 0.482 171 P HA 0.216 nan 4.420 nan 0.000 0.265 171 P C -0.558 176.753 177.300 0.018 0.000 1.187 171 P CA 0.493 63.594 63.100 0.001 0.000 0.766 171 P CB 0.261 31.935 31.700 -0.043 0.000 0.820 172 I N -1.454 119.128 120.570 0.019 0.000 3.191 172 I HA 0.510 4.680 4.170 0.000 0.000 0.313 172 I C -0.131 175.974 176.117 -0.020 0.000 1.193 172 I CA -0.766 60.543 61.300 0.015 0.000 0.968 172 I CB 2.448 40.485 38.000 0.061 0.000 1.262 172 I HN -0.016 nan 8.210 nan 0.000 0.456 173 D N 0.690 121.056 120.400 -0.056 0.000 2.392 173 D HA 0.059 4.699 4.640 0.000 0.000 0.206 173 D C 0.044 176.268 176.300 -0.127 0.000 1.046 173 D CA 0.732 54.690 54.000 -0.069 0.000 0.865 173 D CB 0.365 41.126 40.800 -0.066 0.000 0.969 173 D HN 0.533 nan 8.370 nan 0.000 0.509 174 Q N -0.278 119.366 119.800 -0.261 0.000 2.286 174 Q HA 0.146 4.486 4.340 0.000 0.000 0.267 174 Q C 0.881 176.693 176.000 -0.313 0.000 1.028 174 Q CA 0.064 55.579 55.803 -0.480 0.000 0.901 174 Q CB 0.612 28.580 28.738 -1.283 0.000 1.183 174 Q HN 0.171 nan 8.270 nan 0.000 0.392 175 c N 0.312 118.800 118.600 -0.188 0.000 5.885 175 c HA -0.299 4.271 4.570 0.000 0.000 0.326 175 c C 1.629 175.714 174.090 -0.009 0.000 2.417 175 c CA 0.849 57.130 56.329 -0.079 0.000 2.180 175 c CB -2.391 40.064 42.510 -0.093 0.000 3.219 175 c HN 0.987 nan 8.230 nan 0.000 0.273 176 I N -0.330 120.252 120.570 0.021 0.000 3.564 176 I HA 0.227 4.397 4.170 0.000 0.000 0.294 176 I C 0.142 176.335 176.117 0.126 0.000 1.289 176 I CA 0.926 62.279 61.300 0.090 0.000 1.325 176 I CB -0.301 37.818 38.000 0.199 0.000 1.039 176 I HN 0.330 nan 8.210 nan 0.000 0.474 177 D N 2.019 122.471 120.400 0.088 0.000 2.268 177 D HA 0.553 5.193 4.640 0.000 0.000 0.249 177 D C 0.575 176.898 176.300 0.037 0.000 1.008 177 D CA 0.927 54.979 54.000 0.085 0.000 0.939 177 D CB 1.682 42.515 40.800 0.055 0.000 1.170 177 D HN 0.355 nan 8.370 nan 0.000 0.468 178 G N 0.000 108.816 108.800 0.027 0.000 5.446 178 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G CA 0.000 45.105 45.100 0.008 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925