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 2rh0_1_A DATA FIRST_RESID 5 DATA SEQUENCE FEERSGVVPC GTPWGQWYQT LEEVFIEVQV PPGTRAQDIQ CGLQSRHVAL DATA SEQUENCE AVGGREILKG KLFDSTIADE GTWTLEDRKX VRIVLTKTKR DAANCWTSLL DATA SEQUENCE ESEYAADPWV QDQXQRKLTL ERFQKENPGF DFS 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.779 175.800 -0.036 0.000 0.967 5 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 5 F CB 0.000 38.967 39.000 -0.055 0.000 1.145 6 E N 0.003 120.196 120.200 -0.013 0.000 2.285 6 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 6 E C 1.947 178.541 176.600 -0.011 0.000 0.997 6 E CA 1.301 57.699 56.400 -0.003 0.000 0.845 6 E CB 0.122 29.833 29.700 0.018 0.000 0.782 6 E HN 0.794 nan 8.360 nan 0.000 0.491 7 E N 0.586 120.775 120.200 -0.018 0.000 2.347 7 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 7 E C 2.085 178.639 176.600 -0.077 0.000 1.008 7 E CA 0.923 57.305 56.400 -0.029 0.000 0.852 7 E CB -1.179 28.512 29.700 -0.015 0.000 0.783 7 E HN 0.457 nan 8.360 nan 0.000 0.505 8 R N 1.089 121.530 120.500 -0.099 0.000 2.285 8 R HA 0.157 4.497 4.340 -0.000 0.000 0.213 8 R C 1.774 177.986 176.300 -0.148 0.000 1.068 8 R CA 0.980 56.979 56.100 -0.168 0.000 1.004 8 R CB -1.178 29.025 30.300 -0.162 0.000 0.873 8 R HN 0.429 nan 8.270 nan 0.000 0.467 9 S N 0.029 115.679 115.700 -0.083 0.000 2.537 9 S HA 0.415 4.885 4.470 -0.000 0.000 0.286 9 S C 1.565 176.127 174.600 -0.062 0.000 1.299 9 S CA 0.406 58.572 58.200 -0.057 0.000 1.067 9 S CB 0.931 64.124 63.200 -0.011 0.000 0.864 9 S HN 1.265 nan 8.310 nan 0.000 0.494 10 G N 1.877 110.640 108.800 -0.063 0.000 2.168 10 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.263 10 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.263 10 G C 0.174 175.012 174.900 -0.103 0.000 0.977 10 G CA 0.155 45.221 45.100 -0.056 0.000 0.659 10 G HN 0.715 nan 8.290 nan 0.000 0.533 11 V N 0.883 120.692 119.914 -0.176 0.000 2.555 11 V HA 0.412 4.532 4.120 -0.000 0.000 0.286 11 V C 0.881 176.820 176.094 -0.258 0.000 1.044 11 V CA -0.111 62.039 62.300 -0.251 0.000 1.026 11 V CB 1.677 33.227 31.823 -0.456 0.000 0.981 11 V HN 0.472 nan 8.190 nan 0.000 0.480 12 V N 6.554 126.349 119.914 -0.199 0.000 2.328 12 V HA 0.413 4.533 4.120 -0.000 0.000 0.278 12 V C -1.919 174.049 176.094 -0.211 0.000 1.021 12 V CA -1.515 60.678 62.300 -0.179 0.000 0.838 12 V CB 0.999 32.745 31.823 -0.128 0.000 0.999 12 V HN 0.788 nan 8.190 nan 0.000 0.447 13 P HA 0.386 nan 4.420 nan 0.000 0.282 13 P C -0.971 176.138 177.300 -0.318 0.000 1.259 13 P CA -0.585 62.380 63.100 -0.224 0.000 0.826 13 P CB 1.788 33.398 31.700 -0.151 0.000 1.064 14 C N 2.021 121.020 119.300 -0.501 0.000 2.301 14 C HA 0.718 5.178 4.460 -0.000 0.000 0.323 14 C C 0.809 175.634 174.990 -0.275 0.000 1.265 14 C CA -0.114 58.625 59.018 -0.466 0.000 1.503 14 C CB -0.380 26.890 27.740 -0.784 0.000 2.195 14 C HN 0.751 nan 8.230 nan 0.000 0.477 15 G N 4.600 113.300 108.800 -0.166 0.000 2.503 15 G HA2 0.563 4.523 3.960 -0.000 0.000 0.257 15 G HA3 0.563 4.523 3.960 -0.000 0.000 0.257 15 G C 0.031 174.822 174.900 -0.182 0.000 1.214 15 G CA 0.519 45.533 45.100 -0.143 0.000 0.839 15 G HN 1.103 nan 8.290 nan 0.000 0.559 16 T N -1.016 113.343 114.554 -0.326 0.000 2.838 16 T HA 0.594 4.944 4.350 -0.000 0.000 0.292 16 T C -2.067 172.313 174.700 -0.533 0.000 1.113 16 T CA -1.311 60.459 62.100 -0.549 0.000 1.008 16 T CB 1.968 70.094 68.868 -1.237 0.000 1.259 16 T HN 0.154 nan 8.240 nan 0.000 0.520 17 P HA 0.040 nan 4.420 nan 0.000 0.220 17 P C 1.068 178.253 177.300 -0.192 0.000 1.148 17 P CA 0.958 63.894 63.100 -0.274 0.000 0.803 17 P CB -0.013 31.599 31.700 -0.147 0.000 0.782 18 W N -2.029 119.300 121.300 0.048 0.000 3.177 18 W HA 0.597 5.257 4.660 -0.000 0.000 0.309 18 W C 0.346 176.898 176.519 0.055 0.000 1.224 18 W CA 0.247 57.617 57.345 0.043 0.000 1.718 18 W CB -0.136 29.344 29.460 0.034 0.000 1.078 18 W HN -0.038 nan 8.180 nan 0.000 0.618 19 G N 1.659 110.469 108.800 0.016 0.000 2.520 19 G HA2 0.182 4.142 3.960 -0.000 0.000 0.067 19 G HA3 0.182 4.142 3.960 -0.000 0.000 0.067 19 G C -1.270 173.617 174.900 -0.022 0.000 0.977 19 G CA -0.083 45.107 45.100 0.150 0.000 1.152 19 G HN 0.242 nan 8.290 nan 0.000 0.479 20 Q N -0.674 119.234 119.800 0.180 0.000 2.575 20 Q HA 0.573 4.913 4.340 -0.000 0.000 0.290 20 Q C -1.493 174.745 176.000 0.397 0.000 0.963 20 Q CA -1.175 54.717 55.803 0.149 0.000 0.783 20 Q CB 2.187 30.982 28.738 0.095 0.000 1.467 20 Q HN 1.225 nan 8.270 nan 0.000 0.402 21 W N 0.781 122.196 121.300 0.191 0.000 2.975 21 W HA 0.784 5.444 4.660 0.000 0.000 0.342 21 W C -1.928 174.746 176.519 0.259 0.000 1.168 21 W CA -1.120 56.328 57.345 0.171 0.000 1.141 21 W CB 0.726 30.277 29.460 0.153 0.000 1.445 21 W HN 0.927 nan 8.180 nan 0.000 0.560 22 Y N -0.668 119.790 120.300 0.263 0.000 2.788 22 Y HA 0.602 5.152 4.550 0.000 0.000 0.335 22 Y C -0.999 175.131 175.900 0.383 0.000 1.287 22 Y CA -1.410 56.705 58.100 0.025 0.000 1.068 22 Y CB 0.884 39.300 38.460 -0.074 0.000 1.340 22 Y HN 0.662 nan 8.280 nan 0.000 0.449 23 Q N 0.080 120.169 119.800 0.481 0.000 2.648 23 Q HA 0.793 5.133 4.340 -0.000 0.000 0.300 23 Q C -1.556 174.674 176.000 0.383 0.000 0.954 23 Q CA -0.773 55.315 55.803 0.476 0.000 0.757 23 Q CB 2.957 31.918 28.738 0.372 0.000 1.482 23 Q HN 1.006 nan 8.270 nan 0.000 0.437 24 T N -2.688 112.081 114.554 0.358 0.000 2.716 24 T HA 0.437 4.787 4.350 -0.000 0.000 0.286 24 T C 0.901 175.704 174.700 0.173 0.000 1.052 24 T CA -0.954 61.294 62.100 0.246 0.000 1.024 24 T CB 0.545 69.594 68.868 0.301 0.000 1.349 24 T HN 0.564 nan 8.240 nan 0.000 0.525 25 L N 0.245 121.540 121.223 0.119 0.000 2.079 25 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 25 L C 2.638 179.559 176.870 0.085 0.000 1.081 25 L CA 1.669 56.560 54.840 0.085 0.000 0.752 25 L CB -0.371 41.722 42.059 0.056 0.000 0.896 25 L HN 0.770 nan 8.230 nan 0.000 0.433 26 E N -1.210 119.047 120.200 0.094 0.000 2.389 26 E HA 0.100 4.450 4.350 -0.000 0.000 0.199 26 E C 0.097 176.720 176.600 0.039 0.000 0.978 26 E CA 0.141 56.579 56.400 0.064 0.000 0.912 26 E CB 0.643 30.379 29.700 0.059 0.000 0.907 26 E HN 0.490 nan 8.360 nan 0.000 0.494 27 E N 0.323 120.558 120.200 0.059 0.000 2.392 27 E HA 0.447 4.797 4.350 -0.000 0.000 0.269 27 E C -1.268 175.282 176.600 -0.083 0.000 0.924 27 E CA -0.724 55.613 56.400 -0.104 0.000 0.784 27 E CB 3.118 32.626 29.700 -0.320 0.000 1.292 27 E HN -0.198 nan 8.360 nan 0.000 0.447 28 V N 1.881 121.642 119.914 -0.256 0.000 2.555 28 V HA 0.466 4.586 4.120 -0.000 0.000 0.302 28 V C -1.120 174.723 176.094 -0.418 0.000 1.038 28 V CA -0.702 61.524 62.300 -0.124 0.000 0.887 28 V CB 0.797 32.607 31.823 -0.022 0.000 0.991 28 V HN 0.485 nan 8.190 nan 0.000 0.434 29 F N 4.407 124.265 119.950 -0.154 0.000 2.482 29 F HA 0.692 5.219 4.527 0.000 0.000 0.331 29 F C -0.017 175.645 175.800 -0.229 0.000 1.115 29 F CA -0.682 57.101 58.000 -0.362 0.000 0.955 29 F CB 1.657 40.034 39.000 -1.038 0.000 1.136 29 F HN 0.209 nan 8.300 nan 0.000 0.452 30 I N 2.864 123.472 120.570 0.063 0.000 2.439 30 I HA 0.331 4.501 4.170 -0.000 0.000 0.285 30 I C -0.919 175.315 176.117 0.194 0.000 1.021 30 I CA -0.580 60.830 61.300 0.182 0.000 1.091 30 I CB 1.768 39.821 38.000 0.088 0.000 1.242 30 I HN 0.557 nan 8.210 nan 0.000 0.439 31 E N 6.076 126.464 120.200 0.314 0.000 2.129 31 E HA 0.466 4.816 4.350 -0.000 0.000 0.268 31 E C -1.134 175.687 176.600 0.368 0.000 0.900 31 E CA -0.652 55.924 56.400 0.293 0.000 0.755 31 E CB 2.731 32.616 29.700 0.307 0.000 1.117 31 E HN 0.274 nan 8.360 nan 0.000 0.410 32 V N 4.050 124.101 119.914 0.229 0.000 2.350 32 V HA 0.105 4.224 4.120 -0.000 0.000 0.285 32 V C 0.080 176.278 176.094 0.173 0.000 1.014 32 V CA -1.030 61.400 62.300 0.216 0.000 0.831 32 V CB 1.271 33.031 31.823 -0.104 0.000 1.000 32 V HN 0.604 nan 8.190 nan 0.000 0.433 33 Q N 3.446 123.379 119.800 0.223 0.000 2.300 33 Q HA 0.336 4.676 4.340 -0.000 0.000 0.280 33 Q C -0.084 175.978 176.000 0.103 0.000 1.033 33 Q CA 0.182 56.072 55.803 0.145 0.000 0.903 33 Q CB 1.768 30.590 28.738 0.140 0.000 1.195 33 Q HN 0.810 nan 8.270 nan 0.000 0.386 34 V N -0.032 119.923 119.914 0.068 0.000 3.074 34 V HA 0.697 4.817 4.120 -0.000 0.000 0.314 34 V C -2.526 173.591 176.094 0.038 0.000 1.117 34 V CA -2.631 59.692 62.300 0.039 0.000 1.014 34 V CB 1.276 33.107 31.823 0.013 0.000 1.057 34 V HN 0.530 nan 8.190 nan 0.000 0.438 35 P HA 0.304 nan 4.420 nan 0.000 0.267 35 P C -2.281 175.034 177.300 0.026 0.000 1.200 35 P CA -1.005 62.110 63.100 0.025 0.000 0.772 35 P CB -0.021 31.689 31.700 0.018 0.000 0.855 36 P HA -0.063 nan 4.420 nan 0.000 0.222 36 P C 1.201 178.516 177.300 0.025 0.000 1.147 36 P CA 1.316 64.432 63.100 0.027 0.000 0.790 36 P CB -0.080 31.634 31.700 0.024 0.000 0.780 37 G N -1.221 107.592 108.800 0.021 0.000 3.088 37 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.212 37 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.212 37 G C 0.263 175.175 174.900 0.020 0.000 1.173 37 G CA 0.032 45.144 45.100 0.019 0.000 0.779 37 G HN 0.169 nan 8.290 nan 0.000 0.540 38 T N 1.305 115.872 114.554 0.021 0.000 2.916 38 T HA 0.373 4.723 4.350 -0.000 0.000 0.303 38 T C 0.354 175.073 174.700 0.032 0.000 1.025 38 T CA 0.267 62.378 62.100 0.019 0.000 1.142 38 T CB 1.065 69.941 68.868 0.013 0.000 0.947 38 T HN 0.270 nan 8.240 nan 0.000 0.544 39 R N 0.964 121.483 120.500 0.033 0.000 2.854 39 R HA 0.636 4.976 4.340 -0.000 0.000 0.271 39 R C 1.339 177.683 176.300 0.074 0.000 0.996 39 R CA -0.857 55.274 56.100 0.051 0.000 0.961 39 R CB 1.031 31.356 30.300 0.041 0.000 1.182 39 R HN 0.612 nan 8.270 nan 0.000 0.479 40 A N 1.428 124.320 122.820 0.120 0.000 1.948 40 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 40 A C 1.929 179.617 177.584 0.173 0.000 1.177 40 A CA 1.958 54.125 52.037 0.218 0.000 0.636 40 A CB -0.672 18.468 19.000 0.232 0.000 0.815 40 A HN 0.874 nan 8.150 nan 0.000 0.449 41 Q N -0.934 118.927 119.800 0.102 0.000 2.364 41 Q HA -0.173 4.167 4.340 -0.000 0.000 0.209 41 Q C 0.309 176.328 176.000 0.031 0.000 0.977 41 Q CA 1.476 57.321 55.803 0.069 0.000 0.885 41 Q CB -0.375 28.391 28.738 0.047 0.000 0.941 41 Q HN 0.530 nan 8.270 nan 0.000 0.464 42 D N 0.395 120.802 120.400 0.011 0.000 2.340 42 D HA 0.102 4.742 4.640 -0.000 0.000 0.220 42 D C 0.018 176.267 176.300 -0.085 0.000 1.039 42 D CA 0.245 54.229 54.000 -0.028 0.000 0.866 42 D CB 0.365 41.152 40.800 -0.022 0.000 0.913 42 D HN 0.254 nan 8.370 nan 0.000 0.523 43 I N 1.382 121.875 120.570 -0.129 0.000 2.336 43 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 43 I C 0.206 176.147 176.117 -0.294 0.000 0.991 43 I CA -0.527 60.585 61.300 -0.313 0.000 1.227 43 I CB 1.285 38.887 38.000 -0.663 0.000 1.366 43 I HN -0.274 nan 8.210 nan 0.000 0.466 44 Q N 4.823 124.448 119.800 -0.293 0.000 2.341 44 Q HA 0.488 4.828 4.340 -0.000 0.000 0.268 44 Q C -1.073 174.735 176.000 -0.319 0.000 1.013 44 Q CA -0.366 55.302 55.803 -0.226 0.000 0.798 44 Q CB 2.663 31.319 28.738 -0.136 0.000 1.253 44 Q HN 0.667 nan 8.270 nan 0.000 0.457 45 C N 2.221 121.322 119.300 -0.331 0.000 2.446 45 C HA 0.821 5.281 4.460 -0.000 0.000 0.329 45 C C -0.047 174.881 174.990 -0.104 0.000 1.166 45 C CA -0.242 58.574 59.018 -0.338 0.000 1.341 45 C CB 0.395 27.680 27.740 -0.758 0.000 1.970 45 C HN 0.976 nan 8.230 nan 0.000 0.452 46 G N 5.796 114.553 108.800 -0.072 0.000 2.422 46 G HA2 0.642 4.602 3.960 -0.000 0.000 0.317 46 G HA3 0.642 4.602 3.960 -0.000 0.000 0.317 46 G C -1.208 173.694 174.900 0.003 0.000 1.210 46 G CA -0.381 44.712 45.100 -0.010 0.000 0.930 46 G HN 0.815 nan 8.290 nan 0.000 0.468 47 L N 2.644 123.888 121.223 0.036 0.000 2.318 47 L HA 0.415 4.755 4.340 -0.000 0.000 0.277 47 L C 0.060 176.947 176.870 0.030 0.000 1.008 47 L CA -0.521 54.338 54.840 0.031 0.000 0.846 47 L CB 1.389 43.478 42.059 0.050 0.000 1.220 47 L HN 0.484 nan 8.230 nan 0.000 0.423 48 Q N 0.369 120.191 119.800 0.037 0.000 2.333 48 Q HA 0.318 4.658 4.340 -0.000 0.000 0.266 48 Q C 0.947 176.967 176.000 0.034 0.000 1.053 48 Q CA -0.554 55.275 55.803 0.045 0.000 0.890 48 Q CB 2.089 30.872 28.738 0.075 0.000 1.337 48 Q HN 0.512 nan 8.270 nan 0.000 0.474 49 S N -0.117 115.602 115.700 0.030 0.000 2.387 49 S HA -0.172 4.298 4.470 -0.000 0.000 0.230 49 S C 1.415 176.003 174.600 -0.021 0.000 1.035 49 S CA 1.928 60.131 58.200 0.005 0.000 1.014 49 S CB 0.105 63.308 63.200 0.005 0.000 0.836 49 S HN 0.481 nan 8.310 nan 0.000 0.466 50 R N -0.352 120.140 120.500 -0.014 0.000 2.572 50 R HA 0.387 4.727 4.340 -0.000 0.000 0.370 50 R C -1.088 174.964 176.300 -0.413 0.000 1.005 50 R CA -0.115 55.887 56.100 -0.164 0.000 1.146 50 R CB 0.103 30.307 30.300 -0.160 0.000 1.390 50 R HN 0.442 nan 8.270 nan 0.000 0.553 51 H N -1.861 117.186 119.070 -0.039 0.000 2.930 51 H HA 0.571 5.127 4.556 -0.000 0.000 0.371 51 H C -1.269 174.030 175.328 -0.049 0.000 1.169 51 H CA -0.671 55.351 56.048 -0.043 0.000 1.157 51 H CB 2.282 32.021 29.762 -0.038 0.000 1.789 51 H HN -0.051 nan 8.280 nan 0.000 0.547 52 V N -0.642 119.308 119.914 0.060 0.000 3.007 52 V HA 1.026 5.146 4.120 -0.000 0.000 0.311 52 V C -0.936 175.138 176.094 -0.033 0.000 1.120 52 V CA -0.814 61.480 62.300 -0.010 0.000 0.980 52 V CB 1.796 33.581 31.823 -0.063 0.000 1.033 52 V HN 1.043 nan 8.190 nan 0.000 0.429 53 A N 3.171 125.945 122.820 -0.077 0.000 2.513 53 A HA 0.869 5.189 4.320 -0.000 0.000 0.296 53 A C -1.707 175.778 177.584 -0.166 0.000 1.052 53 A CA -0.425 51.548 52.037 -0.106 0.000 0.714 53 A CB 1.706 20.660 19.000 -0.077 0.000 1.279 53 A HN 1.951 nan 8.150 nan 0.000 0.397 54 L N 1.915 123.015 121.223 -0.205 0.000 2.470 54 L HA 0.907 5.247 4.340 -0.000 0.000 0.268 54 L C -0.452 176.282 176.870 -0.228 0.000 0.964 54 L CA 0.030 54.711 54.840 -0.264 0.000 0.839 54 L CB 1.798 43.662 42.059 -0.325 0.000 1.276 54 L HN 1.439 nan 8.230 nan 0.000 0.403 55 A N 4.517 127.206 122.820 -0.218 0.000 2.393 55 A HA 0.855 5.175 4.320 -0.000 0.000 0.306 55 A C -1.602 175.876 177.584 -0.178 0.000 1.050 55 A CA -0.560 51.377 52.037 -0.166 0.000 0.724 55 A CB 1.857 20.781 19.000 -0.126 0.000 1.248 55 A HN 0.517 nan 8.150 nan 0.000 0.424 56 V N 1.404 121.235 119.914 -0.138 0.000 2.448 56 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 56 V C 1.136 177.185 176.094 -0.075 0.000 1.025 56 V CA 0.420 62.650 62.300 -0.117 0.000 0.859 56 V CB 1.144 32.908 31.823 -0.099 0.000 0.988 56 V HN 2.032 nan 8.190 nan 0.000 0.431 57 G N 3.617 112.379 108.800 -0.063 0.000 2.390 57 G HA2 0.030 3.990 3.960 -0.000 0.000 0.299 57 G HA3 0.030 3.990 3.960 -0.000 0.000 0.299 57 G C 1.232 176.108 174.900 -0.040 0.000 1.002 57 G CA 0.857 45.933 45.100 -0.041 0.000 0.979 57 G HN 2.340 nan 8.290 nan 0.000 0.513 58 G N -1.190 107.580 108.800 -0.051 0.000 2.184 58 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 58 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 58 G C 0.522 175.395 174.900 -0.045 0.000 0.975 58 G CA 1.262 46.335 45.100 -0.046 0.000 0.642 58 G HN 1.334 nan 8.290 nan 0.000 0.536 59 R N 1.112 121.583 120.500 -0.048 0.000 2.207 59 R HA 0.450 4.790 4.340 -0.000 0.000 0.334 59 R C 0.188 176.452 176.300 -0.061 0.000 1.013 59 R CA -0.519 55.555 56.100 -0.042 0.000 0.858 59 R CB 0.451 30.733 30.300 -0.030 0.000 1.094 59 R HN 0.385 nan 8.270 nan 0.000 0.457 60 E N 5.073 125.239 120.200 -0.056 0.000 2.324 60 E HA -0.012 4.338 4.350 -0.000 0.000 0.271 60 E C 0.466 177.021 176.600 -0.077 0.000 1.028 60 E CA -0.252 56.104 56.400 -0.074 0.000 0.890 60 E CB 0.640 30.307 29.700 -0.056 0.000 1.004 60 E HN 0.584 nan 8.360 nan 0.000 0.431 61 I N 4.375 124.865 120.570 -0.134 0.000 3.172 61 I HA 0.123 4.293 4.170 -0.000 0.000 0.278 61 I C 0.339 176.297 176.117 -0.266 0.000 1.174 61 I CA 0.246 61.443 61.300 -0.172 0.000 1.445 61 I CB -0.514 37.338 38.000 -0.248 0.000 1.175 61 I HN 0.443 nan 8.210 nan 0.000 0.447 62 L N 0.676 121.724 121.223 -0.290 0.000 2.513 62 L HA 0.589 4.929 4.340 -0.000 0.000 0.261 62 L C -1.008 175.762 176.870 -0.167 0.000 0.945 62 L CA -0.297 54.371 54.840 -0.287 0.000 0.848 62 L CB 1.980 43.692 42.059 -0.578 0.000 1.334 62 L HN 0.106 nan 8.230 nan 0.000 0.407 63 K N 3.398 123.750 120.400 -0.081 0.000 2.579 63 K HA 0.724 5.043 4.320 -0.000 0.000 0.257 63 K C -1.170 175.431 176.600 0.001 0.000 0.950 63 K CA 0.050 56.311 56.287 -0.044 0.000 0.862 63 K CB 1.680 34.158 32.500 -0.036 0.000 1.317 63 K HN 1.145 nan 8.250 nan 0.000 0.436 64 G N 2.377 111.192 108.800 0.025 0.000 2.315 64 G HA2 0.134 4.094 3.960 -0.000 0.000 0.294 64 G HA3 0.134 4.094 3.960 -0.000 0.000 0.294 64 G C -1.986 172.933 174.900 0.032 0.000 1.300 64 G CA -0.923 44.207 45.100 0.049 0.000 0.843 64 G HN 0.418 nan 8.290 nan 0.000 0.527 65 K N 0.468 120.839 120.400 -0.048 0.000 2.201 65 K HA 0.562 4.882 4.320 -0.000 0.000 0.278 65 K C 0.201 176.667 176.600 -0.224 0.000 1.027 65 K CA -0.542 55.555 56.287 -0.317 0.000 0.909 65 K CB 0.590 32.934 32.500 -0.260 0.000 1.062 65 K HN 0.393 nan 8.250 nan 0.000 0.465 66 L N 4.663 125.725 121.223 -0.269 0.000 2.452 66 L HA 0.052 4.391 4.340 -0.000 0.000 0.267 66 L C 1.434 178.247 176.870 -0.096 0.000 1.188 66 L CA -0.188 54.563 54.840 -0.148 0.000 0.821 66 L CB 0.204 42.183 42.059 -0.134 0.000 1.102 66 L HN 0.772 nan 8.230 nan 0.000 0.470 67 F N 0.720 120.563 119.950 -0.177 0.000 2.202 67 F HA -0.156 4.371 4.527 0.000 0.000 0.301 67 F C 0.929 176.668 175.800 -0.102 0.000 1.082 67 F CA 1.524 59.443 58.000 -0.135 0.000 1.313 67 F CB 0.143 39.056 39.000 -0.147 0.000 1.024 67 F HN 0.565 nan 8.300 nan 0.000 0.495 68 D N -1.551 118.800 120.400 -0.082 0.000 2.677 68 D HA 0.211 4.851 4.640 -0.000 0.000 0.298 68 D C -1.176 175.076 176.300 -0.080 0.000 1.250 68 D CA 0.040 53.951 54.000 -0.149 0.000 0.888 68 D CB 1.601 42.361 40.800 -0.067 0.000 1.397 68 D HN -0.012 nan 8.370 nan 0.000 0.461 69 S N -0.611 115.047 115.700 -0.071 0.000 2.610 69 S HA 0.727 5.197 4.470 -0.000 0.000 0.273 69 S C 0.166 174.748 174.600 -0.031 0.000 1.274 69 S CA -0.341 57.826 58.200 -0.054 0.000 1.023 69 S CB 1.161 64.332 63.200 -0.048 0.000 0.962 69 S HN 0.523 nan 8.310 nan 0.000 0.523 70 T N -1.190 113.345 114.554 -0.031 0.000 2.916 70 T HA 0.630 4.980 4.350 -0.000 0.000 0.292 70 T C -0.317 174.371 174.700 -0.021 0.000 1.064 70 T CA -1.040 61.043 62.100 -0.027 0.000 1.011 70 T CB 0.565 69.411 68.868 -0.037 0.000 1.152 70 T HN 0.608 nan 8.240 nan 0.000 0.510 71 I N 2.417 122.974 120.570 -0.021 0.000 2.294 71 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 71 I C 1.750 177.858 176.117 -0.015 0.000 1.098 71 I CA -0.766 60.524 61.300 -0.016 0.000 1.277 71 I CB 0.710 38.701 38.000 -0.015 0.000 1.434 71 I HN 0.971 nan 8.210 nan 0.000 0.498 72 A N 4.670 127.484 122.820 -0.009 0.000 1.892 72 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 72 A C 1.768 179.350 177.584 -0.003 0.000 1.188 72 A CA 1.784 53.819 52.037 -0.003 0.000 0.631 72 A CB -0.317 18.686 19.000 0.004 0.000 0.822 72 A HN 0.684 nan 8.150 nan 0.000 0.447 73 D N -0.496 119.900 120.400 -0.006 0.000 2.350 73 D HA -0.034 4.606 4.640 -0.000 0.000 0.216 73 D C 1.535 177.827 176.300 -0.014 0.000 0.968 73 D CA 0.803 54.799 54.000 -0.008 0.000 0.894 73 D CB -0.127 40.669 40.800 -0.008 0.000 0.909 73 D HN 0.686 nan 8.370 nan 0.000 0.520 74 E N -0.102 120.088 120.200 -0.018 0.000 2.472 74 E HA 0.148 4.498 4.350 -0.000 0.000 0.196 74 E C 1.097 177.677 176.600 -0.033 0.000 1.033 74 E CA -0.223 56.161 56.400 -0.026 0.000 0.886 74 E CB 0.596 30.280 29.700 -0.027 0.000 0.944 74 E HN 0.046 nan 8.360 nan 0.000 0.492 75 G N 1.971 110.756 108.800 -0.025 0.000 2.380 75 G HA2 0.192 4.152 3.960 -0.000 0.000 0.242 75 G HA3 0.192 4.152 3.960 -0.000 0.000 0.242 75 G C 0.078 174.973 174.900 -0.008 0.000 1.298 75 G CA 0.076 45.164 45.100 -0.020 0.000 0.878 75 G HN 0.058 nan 8.290 nan 0.000 0.542 76 T N -0.199 114.351 114.554 -0.008 0.000 2.906 76 T HA 0.744 5.094 4.350 -0.000 0.000 0.295 76 T C -0.612 174.140 174.700 0.087 0.000 1.061 76 T CA -1.046 61.042 62.100 -0.021 0.000 1.000 76 T CB 2.009 70.841 68.868 -0.060 0.000 1.103 76 T HN 0.985 nan 8.240 nan 0.000 0.486 77 W N 1.328 122.612 121.300 -0.027 0.000 2.915 77 W HA 0.669 5.329 4.660 -0.000 0.000 0.337 77 W C -1.547 174.968 176.519 -0.006 0.000 1.102 77 W CA -1.115 56.217 57.345 -0.022 0.000 1.224 77 W CB 1.342 30.781 29.460 -0.033 0.000 1.416 77 W HN 1.049 nan 8.180 nan 0.000 0.503 78 T N 1.157 115.885 114.554 0.290 0.000 2.916 78 T HA 0.512 4.862 4.350 -0.000 0.000 0.305 78 T C -1.716 173.179 174.700 0.325 0.000 1.119 78 T CA -0.764 61.416 62.100 0.134 0.000 1.008 78 T CB 2.207 71.082 68.868 0.012 0.000 1.129 78 T HN 0.546 nan 8.240 nan 0.000 0.480 79 L N 2.462 123.869 121.223 0.307 0.000 2.276 79 L HA 0.623 4.963 4.340 -0.000 0.000 0.286 79 L C -0.545 176.410 176.870 0.141 0.000 1.061 79 L CA 0.057 55.043 54.840 0.243 0.000 0.807 79 L CB 0.614 42.830 42.059 0.262 0.000 1.177 79 L HN 0.700 nan 8.230 nan 0.000 0.429 80 E N 3.742 124.013 120.200 0.118 0.000 2.210 80 E HA 0.283 4.633 4.350 -0.000 0.000 0.266 80 E C -1.305 175.340 176.600 0.074 0.000 0.883 80 E CA -0.718 55.735 56.400 0.089 0.000 0.761 80 E CB 1.748 31.504 29.700 0.093 0.000 1.156 80 E HN 0.517 nan 8.360 nan 0.000 0.412 81 D N 1.687 122.122 120.400 0.059 0.000 2.383 81 D HA 0.126 4.766 4.640 -0.000 0.000 0.252 81 D C 0.330 176.658 176.300 0.046 0.000 1.166 81 D CA 0.095 54.124 54.000 0.049 0.000 0.879 81 D CB 0.887 41.710 40.800 0.039 0.000 1.164 81 D HN 0.132 nan 8.370 nan 0.000 0.462 82 R N 1.790 122.316 120.500 0.044 0.000 2.661 82 R HA 0.104 4.444 4.340 -0.000 0.000 0.429 82 R C 0.264 176.582 176.300 0.030 0.000 1.044 82 R CA -0.403 55.722 56.100 0.041 0.000 1.065 82 R CB 0.142 30.474 30.300 0.053 0.000 1.377 82 R HN 0.261 nan 8.270 nan 0.000 0.600 86 R N 4.493 124.981 120.500 -0.021 0.000 2.343 86 R HA 0.818 5.158 4.340 -0.000 0.000 0.320 86 R C -1.342 174.940 176.300 -0.029 0.000 0.956 86 R CA -0.521 55.562 56.100 -0.029 0.000 0.836 86 R CB 1.269 31.553 30.300 -0.027 0.000 1.151 86 R HN 0.726 nan 8.270 nan 0.000 0.450 87 I N 4.753 125.301 120.570 -0.036 0.000 2.404 87 I HA 0.333 4.503 4.170 -0.000 0.000 0.293 87 I C -0.721 175.367 176.117 -0.047 0.000 0.992 87 I CA -1.078 60.202 61.300 -0.033 0.000 1.149 87 I CB 2.171 40.155 38.000 -0.027 0.000 1.315 87 I HN 0.293 nan 8.210 nan 0.000 0.446 88 V N 7.217 127.104 119.914 -0.045 0.000 2.444 88 V HA 0.475 4.594 4.120 -0.000 0.000 0.294 88 V C -0.141 175.920 176.094 -0.055 0.000 1.022 88 V CA -0.534 61.729 62.300 -0.062 0.000 0.850 88 V CB 1.678 33.467 31.823 -0.057 0.000 0.992 88 V HN 0.477 nan 8.190 nan 0.000 0.426 89 L N 3.299 124.474 121.223 -0.079 0.000 2.334 89 L HA 0.650 4.989 4.340 -0.000 0.000 0.273 89 L C 0.131 176.949 176.870 -0.086 0.000 1.013 89 L CA -0.438 54.365 54.840 -0.062 0.000 0.816 89 L CB 2.289 44.316 42.059 -0.054 0.000 1.278 89 L HN 0.503 nan 8.230 nan 0.000 0.431 90 T N 1.803 116.331 114.554 -0.043 0.000 2.743 90 T HA 0.256 4.606 4.350 -0.000 0.000 0.292 90 T C -0.082 174.613 174.700 -0.008 0.000 0.972 90 T CA -0.673 61.402 62.100 -0.041 0.000 0.967 90 T CB 0.696 69.552 68.868 -0.020 0.000 0.926 90 T HN 0.371 nan 8.240 nan 0.000 0.459 91 K N 2.212 122.594 120.400 -0.031 0.000 2.448 91 K HA 0.084 4.404 4.320 -0.000 0.000 0.278 91 K C 1.282 177.930 176.600 0.081 0.000 1.009 91 K CA -0.089 56.236 56.287 0.064 0.000 0.995 91 K CB 0.475 32.994 32.500 0.031 0.000 0.917 91 K HN 0.509 nan 8.250 nan 0.000 0.481 92 T N 2.645 117.271 114.554 0.120 0.000 2.777 92 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 92 T C 0.198 174.939 174.700 0.069 0.000 1.040 92 T CA 1.275 63.422 62.100 0.078 0.000 1.141 92 T CB 0.090 69.002 68.868 0.074 0.000 0.868 92 T HN 0.412 nan 8.240 nan 0.000 0.444 93 K N 1.378 121.837 120.400 0.098 0.000 2.265 93 K HA 0.441 4.761 4.320 -0.000 0.000 0.267 93 K C -0.056 176.595 176.600 0.084 0.000 0.994 93 K CA -0.280 56.055 56.287 0.080 0.000 0.860 93 K CB 1.499 34.047 32.500 0.081 0.000 1.099 93 K HN 0.014 nan 8.250 nan 0.000 0.448 94 R N 1.756 122.283 120.500 0.046 0.000 2.748 94 R HA 0.147 4.487 4.340 -0.000 0.000 0.395 94 R C -0.700 175.609 176.300 0.015 0.000 1.128 94 R CA -0.393 55.721 56.100 0.023 0.000 1.042 94 R CB 0.354 30.655 30.300 0.002 0.000 1.392 94 R HN 0.571 nan 8.270 nan 0.000 0.582 95 D N 0.135 120.552 120.400 0.028 0.000 2.348 95 D HA 0.147 4.787 4.640 -0.000 0.000 0.249 95 D C 1.088 177.401 176.300 0.022 0.000 1.110 95 D CA -0.206 53.806 54.000 0.021 0.000 0.967 95 D CB 1.192 42.006 40.800 0.024 0.000 1.139 95 D HN 0.069 nan 8.370 nan 0.000 0.466 96 A N 0.739 123.568 122.820 0.015 0.000 2.070 96 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 96 A C 1.797 179.395 177.584 0.024 0.000 1.159 96 A CA 1.785 53.831 52.037 0.014 0.000 0.656 96 A CB -0.479 18.527 19.000 0.010 0.000 0.800 96 A HN 0.548 nan 8.150 nan 0.000 0.453 97 A N -0.328 122.508 122.820 0.027 0.000 2.235 97 A HA 0.031 4.351 4.320 -0.000 0.000 0.208 97 A C 0.821 178.435 177.584 0.050 0.000 1.172 97 A CA 0.688 52.743 52.037 0.029 0.000 0.786 97 A CB -0.563 18.449 19.000 0.020 0.000 0.804 97 A HN 0.622 nan 8.150 nan 0.000 0.479 98 N N -0.448 118.297 118.700 0.076 0.000 2.671 98 N HA 0.222 4.962 4.740 -0.000 0.000 0.303 98 N C -0.705 174.933 175.510 0.213 0.000 1.351 98 N CA -0.187 52.950 53.050 0.144 0.000 0.991 98 N CB 0.501 39.081 38.487 0.154 0.000 1.307 98 N HN 0.314 nan 8.380 nan 0.000 0.512 99 C N 1.715 121.108 119.300 0.154 0.000 2.464 99 C HA 0.273 4.733 4.460 -0.000 0.000 0.370 99 C C 0.047 175.200 174.990 0.272 0.000 1.267 99 C CA -0.964 58.147 59.018 0.155 0.000 1.781 99 C CB -1.250 26.534 27.740 0.073 0.000 2.431 99 C HN 0.499 nan 8.230 nan 0.000 0.556 100 W N 4.783 126.074 121.300 -0.016 0.000 2.216 100 W HA 0.275 4.935 4.660 -0.001 0.000 0.326 100 W C 1.641 178.153 176.519 -0.012 0.000 1.319 100 W CA -0.223 57.115 57.345 -0.012 0.000 1.213 100 W CB 0.202 29.658 29.460 -0.006 0.000 1.171 100 W HN 0.808 nan 8.180 nan 0.000 0.557 101 T N -1.502 113.151 114.554 0.164 0.000 3.065 101 T HA 0.184 4.534 4.350 -0.000 0.000 0.252 101 T C 0.508 175.263 174.700 0.092 0.000 1.099 101 T CA 0.450 62.602 62.100 0.088 0.000 1.063 101 T CB -0.028 68.855 68.868 0.024 0.000 0.948 101 T HN 0.292 nan 8.240 nan 0.000 0.506 102 S N -0.370 115.407 115.700 0.129 0.000 2.596 102 S HA 0.606 5.076 4.470 -0.000 0.000 0.270 102 S C 0.172 174.917 174.600 0.240 0.000 1.155 102 S CA -0.926 57.359 58.200 0.143 0.000 0.827 102 S CB 1.598 64.840 63.200 0.069 0.000 1.130 102 S HN -0.003 nan 8.310 nan 0.000 0.467 103 L N 0.882 122.272 121.223 0.277 0.000 2.049 103 L HA 0.478 4.818 4.340 -0.000 0.000 0.203 103 L C 0.247 177.287 176.870 0.283 0.000 1.074 103 L CA 1.518 56.571 54.840 0.354 0.000 0.749 103 L CB -0.642 41.585 42.059 0.281 0.000 0.907 103 L HN 0.738 nan 8.230 nan 0.000 0.439 104 L N -0.793 120.559 121.223 0.214 0.000 2.332 104 L HA 0.232 4.572 4.340 -0.000 0.000 0.269 104 L C 1.479 178.345 176.870 -0.007 0.000 1.016 104 L CA -0.391 54.508 54.840 0.099 0.000 0.809 104 L CB 1.138 43.272 42.059 0.125 0.000 1.280 104 L HN 0.080 nan 8.230 nan 0.000 0.447 105 E N 0.381 120.544 120.200 -0.061 0.000 2.114 105 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 105 E C 0.412 176.967 176.600 -0.074 0.000 1.008 105 E CA 1.625 57.970 56.400 -0.092 0.000 0.810 105 E CB 0.220 29.867 29.700 -0.089 0.000 0.739 105 E HN 0.585 nan 8.360 nan 0.000 0.456 106 S N -0.282 115.374 115.700 -0.073 0.000 2.835 106 S HA 0.278 4.748 4.470 -0.000 0.000 0.248 106 S C -0.847 173.672 174.600 -0.135 0.000 1.070 106 S CA -0.419 57.728 58.200 -0.087 0.000 1.090 106 S CB 1.025 64.178 63.200 -0.079 0.000 0.978 106 S HN 0.219 nan 8.310 nan 0.000 0.510 107 E N 0.173 120.281 120.200 -0.154 0.000 2.388 107 E HA 0.351 4.701 4.350 -0.000 0.000 0.281 107 E C -1.499 174.968 176.600 -0.221 0.000 1.046 107 E CA -0.772 55.413 56.400 -0.357 0.000 0.825 107 E CB 0.739 30.083 29.700 -0.592 0.000 1.243 107 E HN 0.174 nan 8.360 nan 0.000 0.438 108 Y N -1.149 119.160 120.300 0.015 0.000 3.125 108 Y HA -0.219 4.331 4.550 -0.001 0.000 0.200 108 Y C -0.328 175.589 175.900 0.028 0.000 1.373 108 Y CA 0.550 58.664 58.100 0.023 0.000 1.180 108 Y CB -2.244 36.236 38.460 0.032 0.000 1.381 108 Y HN 0.502 nan 8.280 nan 0.000 0.501 109 A N 0.204 123.083 122.820 0.099 0.000 2.340 109 A HA 0.841 5.161 4.320 -0.000 0.000 0.268 109 A C 0.643 178.269 177.584 0.071 0.000 1.100 109 A CA -0.108 51.970 52.037 0.068 0.000 0.803 109 A CB 0.607 19.619 19.000 0.019 0.000 1.043 109 A HN 1.168 nan 8.150 nan 0.000 0.488 110 A N 2.358 125.215 122.820 0.062 0.000 2.363 110 A HA 0.515 4.834 4.320 -0.000 0.000 0.270 110 A C 0.254 177.858 177.584 0.034 0.000 1.121 110 A CA -0.131 51.937 52.037 0.051 0.000 0.800 110 A CB -0.186 18.842 19.000 0.047 0.000 1.052 110 A HN 1.014 nan 8.150 nan 0.000 0.493 111 D N 2.396 122.823 120.400 0.045 0.000 2.363 111 D HA 0.192 4.831 4.640 -0.000 0.000 0.240 111 D C -2.072 174.228 176.300 0.001 0.000 1.236 111 D CA -1.210 52.813 54.000 0.039 0.000 0.927 111 D CB -0.022 40.830 40.800 0.087 0.000 1.150 111 D HN 0.164 nan 8.370 nan 0.000 0.458 112 P HA -0.091 nan 4.420 nan 0.000 0.218 112 P C 0.844 177.945 177.300 -0.330 0.000 1.148 112 P CA 1.338 64.286 63.100 -0.253 0.000 0.822 112 P CB -0.036 31.422 31.700 -0.403 0.000 0.784 113 W N -1.066 120.231 121.300 -0.005 0.000 2.409 113 W HA -0.077 4.583 4.660 0.000 0.000 0.299 113 W C 2.239 178.750 176.519 -0.013 0.000 1.203 113 W CA 0.360 57.700 57.345 -0.009 0.000 1.298 113 W CB -1.246 28.209 29.460 -0.009 0.000 1.127 113 W HN -0.306 nan 8.180 nan 0.000 0.528 114 V N 0.620 120.654 119.914 0.199 0.000 2.490 114 V HA -0.317 3.803 4.120 -0.000 0.000 0.250 114 V C 2.096 178.222 176.094 0.054 0.000 1.061 114 V CA 1.847 64.209 62.300 0.103 0.000 1.064 114 V CB -0.891 30.974 31.823 0.071 0.000 0.670 114 V HN 0.283 nan 8.190 nan 0.000 0.461 115 Q N -0.441 119.375 119.800 0.026 0.000 2.124 115 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 115 Q C 2.061 178.057 176.000 -0.007 0.000 0.977 115 Q CA 1.921 57.724 55.803 0.000 0.000 0.850 115 Q CB -0.210 28.507 28.738 -0.034 0.000 0.901 115 Q HN 0.705 nan 8.270 nan 0.000 0.429 116 D N 0.204 120.597 120.400 -0.012 0.000 2.123 116 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 116 D C 0.490 176.812 176.300 0.037 0.000 0.976 116 D CA 0.657 54.655 54.000 -0.003 0.000 0.831 116 D CB 0.260 41.052 40.800 -0.014 0.000 0.974 116 D HN 0.133 nan 8.370 nan 0.000 0.469 120 R N 0.616 121.109 120.500 -0.012 0.000 2.105 120 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 120 R C 1.628 177.911 176.300 -0.029 0.000 1.135 120 R CA 1.632 57.720 56.100 -0.020 0.000 0.967 120 R CB -0.029 30.266 30.300 -0.009 0.000 0.861 120 R HN -0.004 nan 8.270 nan 0.000 0.442 121 K N 0.742 121.124 120.400 -0.030 0.000 2.097 121 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 121 K C 1.712 178.285 176.600 -0.044 0.000 1.050 121 K CA 1.150 57.412 56.287 -0.041 0.000 0.938 121 K CB -0.189 32.282 32.500 -0.047 0.000 0.718 121 K HN -0.031 nan 8.250 nan 0.000 0.442 122 L N 0.628 121.829 121.223 -0.036 0.000 2.056 122 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 122 L C 2.155 179.012 176.870 -0.022 0.000 1.078 122 L CA 1.898 56.718 54.840 -0.033 0.000 0.749 122 L CB -1.113 40.932 42.059 -0.024 0.000 0.901 122 L HN 0.212 nan 8.230 nan 0.000 0.433 123 T N -0.266 114.278 114.554 -0.017 0.000 2.720 123 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 123 T C 1.846 176.550 174.700 0.006 0.000 1.037 123 T CA 1.710 63.806 62.100 -0.006 0.000 1.144 123 T CB -0.416 68.436 68.868 -0.025 0.000 0.864 123 T HN 0.184 nan 8.240 nan 0.000 0.444 124 L N 1.229 122.436 121.223 -0.026 0.000 2.027 124 L HA -0.003 4.336 4.340 -0.000 0.000 0.206 124 L C 2.319 179.153 176.870 -0.060 0.000 1.074 124 L CA 1.799 56.617 54.840 -0.036 0.000 0.745 124 L CB -0.675 41.348 42.059 -0.061 0.000 0.898 124 L HN 0.223 nan 8.230 nan 0.000 0.433 125 E N -0.744 119.415 120.200 -0.068 0.000 2.085 125 E HA -0.304 4.046 4.350 -0.000 0.000 0.194 125 E C 2.289 178.843 176.600 -0.075 0.000 0.994 125 E CA 1.363 57.710 56.400 -0.088 0.000 0.801 125 E CB -0.117 29.541 29.700 -0.070 0.000 0.743 125 E HN 0.295 nan 8.360 nan 0.000 0.453 126 R N 0.224 120.706 120.500 -0.030 0.000 2.075 126 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 126 R C 1.928 178.227 176.300 -0.002 0.000 1.126 126 R CA 1.119 57.212 56.100 -0.012 0.000 0.963 126 R CB -0.646 29.664 30.300 0.016 0.000 0.858 126 R HN 0.150 nan 8.270 nan 0.000 0.435 127 F N 1.264 121.137 119.950 -0.129 0.000 2.102 127 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 127 F C 2.028 177.707 175.800 -0.201 0.000 1.105 127 F CA 1.928 59.848 58.000 -0.133 0.000 1.239 127 F CB -0.286 38.637 39.000 -0.129 0.000 0.991 127 F HN 0.127 nan 8.300 nan 0.000 0.474 128 Q N -0.042 119.568 119.800 -0.316 0.000 2.084 128 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 128 Q C 2.322 178.183 176.000 -0.231 0.000 0.978 128 Q CA 1.911 57.411 55.803 -0.505 0.000 0.844 128 Q CB -0.362 28.037 28.738 -0.566 0.000 0.898 128 Q HN 0.376 nan 8.270 nan 0.000 0.426 129 K N 0.938 121.243 120.400 -0.158 0.000 2.147 129 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 129 K C 1.379 177.926 176.600 -0.088 0.000 1.049 129 K CA 1.242 57.473 56.287 -0.094 0.000 0.936 129 K CB 0.152 32.610 32.500 -0.070 0.000 0.722 129 K HN 0.227 nan 8.250 nan 0.000 0.446 130 E N -0.236 119.885 120.200 -0.130 0.000 2.435 130 E HA -0.040 4.310 4.350 -0.000 0.000 0.195 130 E C -0.318 176.197 176.600 -0.142 0.000 1.029 130 E CA 0.362 56.688 56.400 -0.124 0.000 0.865 130 E CB 0.229 29.856 29.700 -0.123 0.000 0.833 130 E HN 0.311 nan 8.360 nan 0.000 0.510 131 N N 0.703 119.302 118.700 -0.168 0.000 2.723 131 N HA 0.068 4.808 4.740 -0.000 0.000 0.290 131 N C -2.178 173.423 175.510 0.152 0.000 1.882 131 N CA -0.843 52.184 53.050 -0.038 0.000 0.851 131 N CB 1.153 39.491 38.487 -0.248 0.000 1.234 131 N HN -0.015 nan 8.380 nan 0.000 0.491 132 P HA -0.115 nan 4.420 nan 0.000 0.219 132 P C 1.461 178.848 177.300 0.145 0.000 1.146 132 P CA 1.024 64.189 63.100 0.108 0.000 0.808 132 P CB 0.222 31.948 31.700 0.044 0.000 0.779 133 G N -1.263 107.612 108.800 0.126 0.000 2.471 133 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.219 133 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.219 133 G C 0.336 175.194 174.900 -0.070 0.000 1.125 133 G CA -0.054 45.052 45.100 0.009 0.000 0.775 133 G HN 0.165 nan 8.290 nan 0.000 0.548 134 F N 1.028 121.001 119.950 0.039 0.000 2.399 134 F HA 0.449 4.976 4.527 -0.000 0.000 0.342 134 F C 0.768 176.480 175.800 -0.146 0.000 1.106 134 F CA -0.324 57.604 58.000 -0.120 0.000 1.196 134 F CB 0.810 39.647 39.000 -0.272 0.000 1.163 134 F HN 0.048 nan 8.300 nan 0.000 0.547 135 D N 2.921 123.242 120.400 -0.132 0.000 2.274 135 D HA 0.403 5.043 4.640 -0.000 0.000 0.239 135 D C -0.529 175.633 176.300 -0.229 0.000 1.104 135 D CA -0.481 53.485 54.000 -0.057 0.000 0.840 135 D CB 0.170 40.946 40.800 -0.040 0.000 1.100 135 D HN 0.486 nan 8.370 nan 0.000 0.477 136 F N 1.417 121.429 119.950 0.104 0.000 2.916 136 F HA 0.439 4.966 4.527 0.000 0.000 0.294 136 F C 1.088 176.926 175.800 0.063 0.000 1.189 136 F CA -0.245 57.812 58.000 0.096 0.000 1.369 136 F CB 0.558 39.617 39.000 0.099 0.000 0.961 136 F HN 0.444 nan 8.300 nan 0.000 0.508 137 S N 0.000 115.771 115.700 0.118 0.000 2.498 137 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 137 S CA 0.000 58.250 58.200 0.084 0.000 1.107 137 S CB 0.000 63.251 63.200 0.085 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517