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 3d6x_1_D DATA FIRST_RESID 2 DATA SEQUENCE IDVXQIQEIL PHRYPFLLVD KITELKVKEV VLGYKNISIS DHVFXGHFPG DATA SEQUENCE HPIYPGVLIL EGXAQTGGVL AFESXXXXXD PKSKVVYFTG IDGAKFRNPV DATA SEQUENCE RPGDRLDYEX SVVKNRGNXW IFKGQAFVDG NLVAEAELKA XIV 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.099 176.117 -0.030 0.000 1.063 2 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 2 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 3 D N 6.687 127.070 120.400 -0.029 0.000 2.506 3 D HA 0.503 5.178 4.640 0.058 0.000 0.272 3 D C 0.695 176.969 176.300 -0.042 0.000 1.214 3 D CA -0.248 53.727 54.000 -0.042 0.000 1.067 3 D CB 0.857 41.642 40.800 -0.026 0.000 1.117 3 D HN 0.443 nan 8.370 nan 0.000 0.578 7 I N 2.145 122.696 120.570 -0.031 0.000 2.194 7 I HA -0.330 3.875 4.170 0.058 0.000 0.246 7 I C 2.038 178.133 176.117 -0.037 0.000 1.093 7 I CA 1.879 63.158 61.300 -0.035 0.000 1.355 7 I CB -0.083 37.893 38.000 -0.039 0.000 1.046 7 I HN 0.310 nan 8.210 nan 0.000 0.413 8 Q N 0.219 120.005 119.800 -0.025 0.000 2.369 8 Q HA -0.163 4.212 4.340 0.058 0.000 0.206 8 Q C 1.736 177.709 176.000 -0.045 0.000 0.963 8 Q CA 0.832 56.624 55.803 -0.018 0.000 0.894 8 Q CB -0.085 28.655 28.738 0.002 0.000 0.965 8 Q HN 0.592 nan 8.270 nan 0.000 0.475 9 E N 0.371 120.539 120.200 -0.054 0.000 2.274 9 E HA -0.101 4.284 4.350 0.058 0.000 0.194 9 E C 1.494 178.017 176.600 -0.129 0.000 0.996 9 E CA 0.716 57.073 56.400 -0.072 0.000 0.840 9 E CB 0.130 29.798 29.700 -0.053 0.000 0.772 9 E HN 0.422 nan 8.360 nan 0.000 0.491 10 I N 0.370 120.847 120.570 -0.154 0.000 2.900 10 I HA -0.008 4.197 4.170 0.058 0.000 0.251 10 I C 0.977 176.836 176.117 -0.430 0.000 1.102 10 I CA 0.024 61.142 61.300 -0.303 0.000 1.457 10 I CB 0.211 38.091 38.000 -0.200 0.000 1.285 10 I HN -0.070 nan 8.210 nan 0.000 0.459 11 L N 2.948 124.064 121.223 -0.177 0.000 2.397 11 L HA 0.137 4.511 4.340 0.058 0.000 0.271 11 L C -1.414 175.475 176.870 0.032 0.000 1.148 11 L CA -1.223 53.617 54.840 0.001 0.000 0.825 11 L CB 0.462 42.600 42.059 0.132 0.000 1.117 11 L HN -0.004 nan 8.230 nan 0.000 0.456 12 P HA -0.043 nan 4.420 nan 0.000 0.236 12 P C 0.180 177.501 177.300 0.034 0.000 1.177 12 P CA 0.544 63.650 63.100 0.010 0.000 0.773 12 P CB 0.095 31.771 31.700 -0.040 0.000 0.878 13 H N 1.276 120.375 119.070 0.049 0.000 3.001 13 H HA 0.152 4.742 4.556 0.057 0.000 0.334 13 H C 0.711 176.079 175.328 0.066 0.000 1.034 13 H CA 0.278 56.372 56.048 0.077 0.000 1.420 13 H CB 0.585 30.404 29.762 0.094 0.000 1.405 13 H HN -0.013 nan 8.280 nan 0.000 0.593 14 R N 1.484 122.097 120.500 0.188 0.000 2.888 14 R HA 0.112 4.487 4.340 0.058 0.000 0.264 14 R C -0.703 175.712 176.300 0.192 0.000 1.045 14 R CA -1.254 54.943 56.100 0.161 0.000 0.962 14 R CB 1.041 31.409 30.300 0.112 0.000 1.210 14 R HN 0.594 nan 8.270 nan 0.000 0.479 15 Y N 3.715 124.062 120.300 0.078 0.000 2.702 15 Y HA 0.054 4.638 4.550 0.057 0.000 0.336 15 Y C -1.182 174.758 175.900 0.067 0.000 1.235 15 Y CA -0.525 57.619 58.100 0.073 0.000 1.492 15 Y CB 0.578 39.060 38.460 0.038 0.000 1.308 15 Y HN 0.353 nan 8.280 nan 0.000 0.589 16 P HA 0.136 nan 4.420 nan 0.000 0.248 16 P C -0.675 176.611 177.300 -0.025 0.000 1.708 16 P CA 0.407 63.016 63.100 -0.818 0.000 1.062 16 P CB -0.476 30.541 31.700 -1.138 0.000 1.562 17 F N 0.580 120.482 119.950 -0.080 0.000 2.835 17 F HA 0.281 4.838 4.527 0.050 0.000 0.342 17 F C 0.022 175.876 175.800 0.091 0.000 1.202 17 F CA -0.660 57.353 58.000 0.021 0.000 1.240 17 F CB 0.814 39.830 39.000 0.027 0.000 1.005 17 F HN -0.185 nan 8.300 nan 0.000 0.507 18 L N 2.273 123.553 121.223 0.094 0.000 2.272 18 L HA 0.392 4.767 4.340 0.058 0.000 0.284 18 L C -0.366 176.485 176.870 -0.031 0.000 1.045 18 L CA 0.197 55.065 54.840 0.047 0.000 0.842 18 L CB 0.577 42.702 42.059 0.110 0.000 1.224 18 L HN 0.212 nan 8.230 nan 0.000 0.430 19 L N 5.768 126.911 121.223 -0.134 0.000 2.928 19 L HA 0.351 4.726 4.340 0.058 0.000 0.246 19 L C -0.577 176.294 176.870 0.002 0.000 1.239 19 L CA -0.212 54.579 54.840 -0.082 0.000 1.035 19 L CB 0.241 42.202 42.059 -0.164 0.000 1.360 19 L HN 0.314 nan 8.230 nan 0.000 0.529 20 V N -1.386 118.510 119.914 -0.029 0.000 2.531 20 V HA 0.269 4.424 4.120 0.058 0.000 0.301 20 V C -0.011 176.055 176.094 -0.047 0.000 1.034 20 V CA -0.530 61.776 62.300 0.011 0.000 0.865 20 V CB 2.176 33.959 31.823 -0.067 0.000 0.995 20 V HN 0.033 nan 8.190 nan 0.000 0.424 21 D N 2.250 122.584 120.400 -0.110 0.000 2.301 21 D HA 0.144 4.819 4.640 0.058 0.000 0.206 21 D C 0.604 176.746 176.300 -0.263 0.000 0.979 21 D CA 0.934 54.837 54.000 -0.161 0.000 0.874 21 D CB 0.687 41.402 40.800 -0.142 0.000 0.968 21 D HN 0.545 nan 8.370 nan 0.000 0.510 22 K N 0.231 120.374 120.400 -0.429 0.000 2.572 22 K HA 0.261 4.616 4.320 0.058 0.000 0.263 22 K C -1.819 174.606 176.600 -0.292 0.000 0.932 22 K CA -0.529 55.527 56.287 -0.385 0.000 0.838 22 K CB 1.804 34.005 32.500 -0.498 0.000 1.366 22 K HN -0.269 nan 8.250 nan 0.000 0.425 23 I N 4.149 124.642 120.570 -0.128 0.000 2.339 23 I HA 0.122 4.327 4.170 0.058 0.000 0.290 23 I C 1.434 177.548 176.117 -0.005 0.000 0.994 23 I CA -0.330 60.944 61.300 -0.043 0.000 1.191 23 I CB 1.327 39.318 38.000 -0.015 0.000 1.343 23 I HN 0.921 nan 8.210 nan 0.000 0.458 24 T N 1.484 116.064 114.554 0.043 0.000 3.040 24 T HA 0.164 4.549 4.350 0.058 0.000 0.252 24 T C 0.491 175.226 174.700 0.058 0.000 1.064 24 T CA 0.186 62.327 62.100 0.069 0.000 1.110 24 T CB 0.665 69.605 68.868 0.119 0.000 0.921 24 T HN 0.630 nan 8.240 nan 0.000 0.480 25 E N -0.156 120.080 120.200 0.060 0.000 2.352 25 E HA 0.512 4.897 4.350 0.058 0.000 0.280 25 E C -2.430 174.207 176.600 0.062 0.000 0.930 25 E CA -0.996 55.438 56.400 0.057 0.000 0.765 25 E CB 2.018 31.752 29.700 0.058 0.000 1.219 25 E HN 0.154 nan 8.360 nan 0.000 0.434 26 L N 3.861 125.120 121.223 0.060 0.000 2.596 26 L HA 0.462 4.837 4.340 0.058 0.000 0.265 26 L C -1.924 174.989 176.870 0.071 0.000 0.962 26 L CA -0.451 54.430 54.840 0.069 0.000 0.891 26 L CB 1.223 43.318 42.059 0.060 0.000 1.248 26 L HN 0.508 nan 8.230 nan 0.000 0.410 27 K N 5.364 125.814 120.400 0.084 0.000 2.316 27 K HA 0.569 4.924 4.320 0.058 0.000 0.267 27 K C -0.092 176.572 176.600 0.105 0.000 1.025 27 K CA -0.883 55.454 56.287 0.083 0.000 0.896 27 K CB 2.139 34.684 32.500 0.075 0.000 1.124 27 K HN 0.553 nan 8.250 nan 0.000 0.451 28 V N 0.892 120.867 119.914 0.102 0.000 2.752 28 V HA -0.085 4.070 4.120 0.058 0.000 0.306 28 V C 0.419 176.607 176.094 0.157 0.000 1.099 28 V CA 0.035 62.412 62.300 0.129 0.000 1.240 28 V CB -0.236 31.653 31.823 0.110 0.000 0.887 28 V HN 0.941 nan 8.190 nan 0.000 0.499 29 K N 1.072 121.618 120.400 0.244 0.000 3.349 29 K HA -0.275 4.080 4.320 0.058 0.000 0.310 29 K C 0.740 177.457 176.600 0.194 0.000 1.267 29 K CA 1.607 58.054 56.287 0.266 0.000 0.920 29 K CB -1.389 31.188 32.500 0.129 0.000 1.240 29 K HN 0.984 nan 8.250 nan 0.000 0.453 30 E N -0.473 119.847 120.200 0.200 0.000 3.863 30 E HA 0.262 4.647 4.350 0.058 0.000 0.197 30 E C -0.799 175.907 176.600 0.177 0.000 1.299 30 E CA 0.223 56.712 56.400 0.148 0.000 1.522 30 E CB 1.403 31.164 29.700 0.103 0.000 1.732 30 E HN 0.033 nan 8.360 nan 0.000 0.560 31 V N 0.957 120.970 119.914 0.165 0.000 3.087 31 V HA 0.625 4.780 4.120 0.058 0.000 0.306 31 V C -1.781 174.402 176.094 0.147 0.000 1.187 31 V CA -0.693 61.706 62.300 0.165 0.000 0.999 31 V CB 2.072 33.972 31.823 0.128 0.000 1.049 31 V HN 0.035 nan 8.190 nan 0.000 0.431 32 V N 6.839 126.840 119.914 0.145 0.000 2.686 32 V HA 0.662 4.817 4.120 0.058 0.000 0.306 32 V C -1.333 174.831 176.094 0.116 0.000 1.065 32 V CA -0.449 61.918 62.300 0.111 0.000 0.894 32 V CB 1.891 33.765 31.823 0.085 0.000 1.004 32 V HN 0.814 nan 8.190 nan 0.000 0.424 33 L N 6.865 128.152 121.223 0.107 0.000 2.333 33 L HA 1.000 5.375 4.340 0.058 0.000 0.280 33 L C 0.419 177.365 176.870 0.127 0.000 1.004 33 L CA -0.216 54.701 54.840 0.129 0.000 0.820 33 L CB 1.672 43.796 42.059 0.109 0.000 1.247 33 L HN 0.822 nan 8.230 nan 0.000 0.416 34 G N 1.493 110.401 108.800 0.180 0.000 2.645 34 G HA2 0.678 4.673 3.960 0.058 0.000 0.292 34 G HA3 0.678 4.673 3.960 0.058 0.000 0.292 34 G C -2.152 172.894 174.900 0.242 0.000 1.415 34 G CA -0.465 44.725 45.100 0.150 0.000 0.785 34 G HN 0.581 nan 8.290 nan 0.000 0.483 35 Y N -1.602 118.749 120.300 0.085 0.000 2.638 35 Y HA 0.845 5.429 4.550 0.056 0.000 0.335 35 Y C -1.006 174.859 175.900 -0.059 0.000 1.155 35 Y CA -1.403 56.624 58.100 -0.121 0.000 1.046 35 Y CB 2.058 40.435 38.460 -0.137 0.000 1.303 35 Y HN 0.587 nan 8.280 nan 0.000 0.460 36 K N 2.143 122.578 120.400 0.058 0.000 2.345 36 K HA 0.399 4.754 4.320 0.058 0.000 0.255 36 K C -1.496 175.170 176.600 0.110 0.000 0.934 36 K CA -0.843 55.496 56.287 0.087 0.000 0.801 36 K CB 1.225 33.756 32.500 0.052 0.000 1.137 36 K HN 0.854 nan 8.250 nan 0.000 0.424 37 N N 3.747 122.535 118.700 0.145 0.000 2.470 37 N HA 0.182 4.957 4.740 0.058 0.000 0.268 37 N C -0.475 175.025 175.510 -0.017 0.000 1.136 37 N CA -0.077 53.009 53.050 0.061 0.000 0.961 37 N CB 0.526 39.070 38.487 0.095 0.000 1.067 37 N HN 0.433 nan 8.380 nan 0.000 0.468 38 I N 0.974 121.503 120.570 -0.069 0.000 2.336 38 I HA 0.295 4.500 4.170 0.058 0.000 0.292 38 I C 0.540 176.659 176.117 0.002 0.000 0.991 38 I CA -0.308 60.959 61.300 -0.055 0.000 1.227 38 I CB 0.772 38.688 38.000 -0.140 0.000 1.366 38 I HN 0.337 nan 8.210 nan 0.000 0.466 39 S N 5.120 120.876 115.700 0.092 0.000 2.564 39 S HA 0.479 4.984 4.470 0.058 0.000 0.274 39 S C 0.584 175.214 174.600 0.049 0.000 1.124 39 S CA -0.673 57.544 58.200 0.028 0.000 0.869 39 S CB 1.378 64.607 63.200 0.049 0.000 1.105 39 S HN 0.396 nan 8.310 nan 0.000 0.472 40 I N 2.282 122.800 120.570 -0.087 0.000 3.241 40 I HA 0.171 4.376 4.170 0.058 0.000 0.280 40 I C 1.744 177.945 176.117 0.140 0.000 1.320 40 I CA 0.841 62.117 61.300 -0.041 0.000 1.413 40 I CB -1.058 36.885 38.000 -0.095 0.000 1.060 40 I HN 0.402 nan 8.210 nan 0.000 0.500 41 S N -0.024 115.756 115.700 0.134 0.000 2.507 41 S HA -0.084 4.421 4.470 0.058 0.000 0.235 41 S C 0.887 175.629 174.600 0.237 0.000 0.988 41 S CA 0.520 58.811 58.200 0.152 0.000 0.944 41 S CB -0.687 62.580 63.200 0.111 0.000 0.762 41 S HN 0.560 nan 8.310 nan 0.000 0.526 42 D N 1.051 121.646 120.400 0.324 0.000 2.312 42 D HA 0.009 4.684 4.640 0.058 0.000 0.252 42 D C 1.314 177.761 176.300 0.244 0.000 1.150 42 D CA -0.216 53.977 54.000 0.323 0.000 0.870 42 D CB 0.608 41.607 40.800 0.331 0.000 1.153 42 D HN 0.399 nan 8.370 nan 0.000 0.457 43 H N 2.762 121.914 119.070 0.136 0.000 2.489 43 H HA -0.129 4.458 4.556 0.052 0.000 0.293 43 H C 1.791 177.118 175.328 -0.002 0.000 1.066 43 H CA 1.453 57.552 56.048 0.085 0.000 1.305 43 H CB -0.850 28.954 29.762 0.071 0.000 1.386 43 H HN 0.269 nan 8.280 nan 0.000 0.551 44 V N -1.385 118.085 119.914 -0.740 0.000 2.594 44 V HA -0.046 4.109 4.120 0.058 0.000 0.253 44 V C 1.357 177.189 176.094 -0.435 0.000 1.069 44 V CA 0.529 62.437 62.300 -0.654 0.000 1.082 44 V CB -1.297 30.027 31.823 -0.832 0.000 0.680 44 V HN 0.051 nan 8.190 nan 0.000 0.469 48 H N 0.283 119.151 119.070 -0.336 0.000 2.768 48 H HA 0.451 5.032 4.556 0.041 0.000 0.228 48 H C -0.578 174.405 175.328 -0.576 0.000 1.812 48 H CA 0.101 55.663 56.048 -0.810 0.000 1.273 48 H CB -0.988 28.298 29.762 -0.794 0.000 1.631 48 H HN 0.275 nan 8.280 nan 0.000 0.526 49 F N -1.362 118.585 119.950 -0.004 0.000 2.171 49 F HA -0.139 4.418 4.527 0.049 0.000 0.527 49 F C -2.674 173.173 175.800 0.079 0.000 1.295 49 F CA -1.256 56.738 58.000 -0.010 0.000 1.689 49 F CB -0.989 37.976 39.000 -0.060 0.000 2.703 49 F HN 0.354 nan 8.300 nan 0.000 0.723 50 P HA 0.190 nan 4.420 nan 0.000 0.263 50 P C 0.904 178.299 177.300 0.159 0.000 1.195 50 P CA 1.940 65.136 63.100 0.160 0.000 0.762 50 P CB 0.816 32.586 31.700 0.117 0.000 0.799 51 G N 2.075 110.955 108.800 0.133 0.000 2.168 51 G HA2 -0.283 3.712 3.960 0.058 0.000 0.263 51 G HA3 -0.283 3.712 3.960 0.058 0.000 0.263 51 G C 0.191 175.198 174.900 0.179 0.000 0.977 51 G CA 0.554 45.724 45.100 0.116 0.000 0.659 51 G HN 0.812 nan 8.290 nan 0.000 0.533 52 H N -0.292 118.841 119.070 0.104 0.000 2.733 52 H HA 0.413 4.998 4.556 0.048 0.000 0.230 52 H C -2.732 172.722 175.328 0.210 0.000 1.402 52 H CA -0.720 55.398 56.048 0.116 0.000 1.464 52 H CB 1.534 31.338 29.762 0.070 0.000 1.877 52 H HN 0.161 nan 8.280 nan 0.000 0.593 53 P HA 0.096 nan 4.420 nan 0.000 0.265 53 P C -0.577 176.899 177.300 0.293 0.000 1.222 53 P CA 0.137 63.368 63.100 0.219 0.000 0.767 53 P CB 0.965 32.549 31.700 -0.194 0.000 0.801 54 I N 4.512 125.419 120.570 0.561 0.000 2.512 54 I HA 0.185 4.390 4.170 0.058 0.000 0.287 54 I C -0.261 176.194 176.117 0.562 0.000 1.069 54 I CA -1.219 60.395 61.300 0.524 0.000 1.056 54 I CB 1.573 39.896 38.000 0.538 0.000 1.229 54 I HN 0.350 nan 8.210 nan 0.000 0.429 55 Y N 8.254 128.757 120.300 0.338 0.000 2.496 55 Y HA 0.195 4.781 4.550 0.060 0.000 0.334 55 Y C -1.761 174.064 175.900 -0.125 0.000 1.080 55 Y CA -1.072 57.052 58.100 0.040 0.000 1.355 55 Y CB 0.766 39.285 38.460 0.099 0.000 1.193 55 Y HN 0.371 nan 8.280 nan 0.000 0.523 56 P HA -0.049 nan 4.420 nan 0.000 0.261 56 P C 0.675 177.645 177.300 -0.551 0.000 1.183 56 P CA 0.813 63.406 63.100 -0.845 0.000 0.761 56 P CB 0.885 31.953 31.700 -1.054 0.000 0.785 57 G N 3.232 111.736 108.800 -0.493 0.000 2.505 57 G HA2 -0.294 3.701 3.960 0.058 0.000 0.220 57 G HA3 -0.294 3.701 3.960 0.058 0.000 0.220 57 G C 1.371 176.119 174.900 -0.253 0.000 1.145 57 G CA 1.221 45.968 45.100 -0.587 0.000 0.761 57 G HN 0.487 nan 8.290 nan 0.000 0.571 58 V N -0.743 119.008 119.914 -0.273 0.000 2.594 58 V HA -0.050 4.105 4.120 0.058 0.000 0.253 58 V C 2.653 178.688 176.094 -0.099 0.000 1.069 58 V CA 1.631 63.884 62.300 -0.078 0.000 1.082 58 V CB -0.550 31.220 31.823 -0.088 0.000 0.680 58 V HN 0.353 nan 8.190 nan 0.000 0.469 59 L N -0.531 120.548 121.223 -0.240 0.000 2.217 59 L HA 0.041 4.416 4.340 0.058 0.000 0.211 59 L C 2.562 179.421 176.870 -0.018 0.000 1.107 59 L CA 1.267 55.960 54.840 -0.245 0.000 0.783 59 L CB -0.473 41.258 42.059 -0.545 0.000 0.919 59 L HN 0.266 nan 8.230 nan 0.000 0.442 60 I N -0.117 120.518 120.570 0.109 0.000 2.226 60 I HA -0.297 3.907 4.170 0.058 0.000 0.245 60 I C 2.403 178.593 176.117 0.121 0.000 1.100 60 I CA 1.316 62.773 61.300 0.261 0.000 1.374 60 I CB -0.316 37.860 38.000 0.294 0.000 1.057 60 I HN 0.192 nan 8.210 nan 0.000 0.413 61 L N 0.430 121.699 121.223 0.077 0.000 2.042 61 L HA -0.239 4.136 4.340 0.058 0.000 0.210 61 L C 2.655 179.420 176.870 -0.174 0.000 1.076 61 L CA 1.499 56.324 54.840 -0.026 0.000 0.749 61 L CB -0.640 41.434 42.059 0.025 0.000 0.893 61 L HN 0.254 nan 8.230 nan 0.000 0.432 62 E N 0.642 120.745 120.200 -0.162 0.000 2.110 62 E HA -0.075 4.310 4.350 0.058 0.000 0.193 62 E C 1.312 177.678 176.600 -0.390 0.000 0.988 62 E CA 0.882 57.134 56.400 -0.246 0.000 0.804 62 E CB -0.313 29.269 29.700 -0.196 0.000 0.745 62 E HN 0.339 nan 8.360 nan 0.000 0.458 66 Q N 0.389 119.847 119.800 -0.569 0.000 2.079 66 Q HA -0.079 4.295 4.340 0.058 0.000 0.200 66 Q C 1.863 177.682 176.000 -0.302 0.000 0.974 66 Q CA 1.999 57.545 55.803 -0.427 0.000 0.840 66 Q CB -0.242 28.185 28.738 -0.519 0.000 0.898 66 Q HN 0.710 nan 8.270 nan 0.000 0.430 67 T N 0.318 114.649 114.554 -0.371 0.000 2.708 67 T HA -0.136 4.249 4.350 0.058 0.000 0.266 67 T C 1.876 176.459 174.700 -0.194 0.000 1.037 67 T CA 1.292 63.249 62.100 -0.239 0.000 1.146 67 T CB -0.677 68.052 68.868 -0.231 0.000 0.865 67 T HN 0.533 nan 8.240 nan 0.000 0.435 68 G N 1.076 109.685 108.800 -0.318 0.000 2.450 68 G HA2 -0.062 3.933 3.960 0.058 0.000 0.220 68 G HA3 -0.062 3.933 3.960 0.058 0.000 0.220 68 G C 1.706 176.457 174.900 -0.248 0.000 1.130 68 G CA 0.943 45.770 45.100 -0.454 0.000 0.760 68 G HN 0.578 nan 8.290 nan 0.000 0.557 69 G N 0.611 109.374 108.800 -0.063 0.000 2.446 69 G HA2 -0.196 3.799 3.960 0.058 0.000 0.217 69 G HA3 -0.196 3.799 3.960 0.058 0.000 0.217 69 G C 1.793 176.744 174.900 0.084 0.000 1.168 69 G CA 1.371 46.490 45.100 0.032 0.000 0.771 69 G HN 0.330 nan 8.290 nan 0.000 0.551 70 V N 0.916 120.887 119.914 0.095 0.000 2.295 70 V HA -0.154 4.001 4.120 0.058 0.000 0.246 70 V C 2.681 178.819 176.094 0.073 0.000 1.049 70 V CA 1.641 64.022 62.300 0.134 0.000 1.024 70 V CB -0.665 31.185 31.823 0.045 0.000 0.648 70 V HN 0.347 nan 8.190 nan 0.000 0.447 71 L N 1.102 122.324 121.223 -0.002 0.000 2.013 71 L HA -0.160 4.215 4.340 0.058 0.000 0.212 71 L C 2.452 179.240 176.870 -0.136 0.000 1.073 71 L CA 2.494 57.333 54.840 -0.002 0.000 0.753 71 L CB -1.244 40.855 42.059 0.068 0.000 0.890 71 L HN 0.241 nan 8.230 nan 0.000 0.432 72 A N -0.914 121.680 122.820 -0.376 0.000 1.858 72 A HA -0.233 4.122 4.320 0.058 0.000 0.216 72 A C 2.233 179.582 177.584 -0.393 0.000 1.190 72 A CA 2.023 53.567 52.037 -0.822 0.000 0.617 72 A CB -1.288 17.050 19.000 -1.104 0.000 0.827 72 A HN 0.485 nan 8.150 nan 0.000 0.443 73 F N 0.038 119.879 119.950 -0.183 0.000 2.202 73 F HA -0.172 4.389 4.527 0.057 0.000 0.301 73 F C 2.608 178.388 175.800 -0.034 0.000 1.082 73 F CA 1.394 59.348 58.000 -0.077 0.000 1.313 73 F CB 0.039 39.012 39.000 -0.044 0.000 1.024 73 F HN 0.203 nan 8.300 nan 0.000 0.495 74 E N 0.090 120.377 120.200 0.146 0.000 2.158 74 E HA -0.013 4.372 4.350 0.058 0.000 0.191 74 E C 1.144 177.808 176.600 0.107 0.000 0.982 74 E CA 0.416 56.883 56.400 0.111 0.000 0.823 74 E CB -0.214 29.538 29.700 0.088 0.000 0.766 74 E HN 0.228 nan 8.360 nan 0.000 0.468 82 P HA 0.588 nan 4.420 nan 0.000 0.250 82 P C 0.549 177.884 177.300 0.059 0.000 1.202 82 P CA 0.104 63.236 63.100 0.054 0.000 0.722 82 P CB 1.067 32.801 31.700 0.057 0.000 1.432 83 K N -2.740 117.704 120.400 0.073 0.000 3.061 83 K HA 0.157 4.512 4.320 0.058 0.000 0.283 83 K C -0.122 176.536 176.600 0.097 0.000 2.801 83 K CA -0.019 56.311 56.287 0.072 0.000 1.574 83 K CB -0.490 32.035 32.500 0.042 0.000 3.029 83 K HN 0.066 nan 8.250 nan 0.000 0.374 84 S N 2.016 117.761 115.700 0.074 0.000 2.423 84 S HA 0.417 4.922 4.470 0.058 0.000 0.317 84 S C -1.050 173.617 174.600 0.112 0.000 1.065 84 S CA -0.337 57.912 58.200 0.082 0.000 1.111 84 S CB 0.199 63.419 63.200 0.032 0.000 0.968 84 S HN 0.189 nan 8.310 nan 0.000 0.474 85 K N 1.774 122.293 120.400 0.198 0.000 2.318 85 K HA 0.571 4.926 4.320 0.058 0.000 0.265 85 K C -1.313 175.447 176.600 0.267 0.000 1.055 85 K CA -0.887 55.499 56.287 0.165 0.000 0.896 85 K CB 1.638 34.206 32.500 0.115 0.000 1.479 85 K HN 0.405 nan 8.250 nan 0.000 0.449 86 V N 0.216 120.218 119.914 0.147 0.000 2.815 86 V HA 0.517 4.672 4.120 0.058 0.000 0.314 86 V C -1.293 174.798 176.094 -0.005 0.000 1.064 86 V CA -0.590 61.812 62.300 0.170 0.000 0.952 86 V CB 1.959 33.854 31.823 0.120 0.000 1.020 86 V HN 0.420 nan 8.190 nan 0.000 0.439 87 V N 6.864 126.748 119.914 -0.049 0.000 2.294 87 V HA 0.349 4.504 4.120 0.058 0.000 0.272 87 V C -0.609 175.518 176.094 0.054 0.000 1.027 87 V CA -0.345 61.831 62.300 -0.206 0.000 0.823 87 V CB 0.656 32.173 31.823 -0.508 0.000 1.030 87 V HN 0.864 nan 8.190 nan 0.000 0.457 88 Y N 4.755 124.979 120.300 -0.127 0.000 2.335 88 Y HA 0.513 5.098 4.550 0.058 0.000 0.339 88 Y C -0.327 175.522 175.900 -0.085 0.000 0.987 88 Y CA -0.951 57.141 58.100 -0.014 0.000 1.140 88 Y CB 0.942 39.398 38.460 -0.007 0.000 1.173 88 Y HN 0.539 nan 8.280 nan 0.000 0.486 89 F N 4.227 124.109 119.950 -0.114 0.000 2.413 89 F HA 0.111 4.674 4.527 0.061 0.000 0.359 89 F C 1.400 176.993 175.800 -0.345 0.000 1.122 89 F CA -0.094 57.816 58.000 -0.149 0.000 1.160 89 F CB 1.416 40.370 39.000 -0.077 0.000 1.146 89 F HN 0.579 nan 8.300 nan 0.000 0.514 90 T N -0.585 113.874 114.554 -0.158 0.000 3.022 90 T HA 0.442 4.827 4.350 0.058 0.000 0.250 90 T C 0.637 175.299 174.700 -0.064 0.000 1.060 90 T CA 0.181 62.151 62.100 -0.218 0.000 1.013 90 T CB 0.170 68.945 68.868 -0.155 0.000 0.982 90 T HN 0.631 nan 8.240 nan 0.000 0.508 91 G N 0.412 109.228 108.800 0.027 0.000 2.720 91 G HA2 0.645 4.640 3.960 0.058 0.000 0.295 91 G HA3 0.645 4.640 3.960 0.058 0.000 0.295 91 G C -1.861 173.089 174.900 0.084 0.000 1.437 91 G CA -0.951 44.176 45.100 0.044 0.000 0.886 91 G HN 0.355 nan 8.290 nan 0.000 0.509 92 I N 0.803 121.403 120.570 0.050 0.000 2.619 92 I HA 0.434 4.639 4.170 0.058 0.000 0.292 92 I C -1.415 174.714 176.117 0.020 0.000 1.100 92 I CA -0.695 60.631 61.300 0.042 0.000 1.043 92 I CB 2.794 40.804 38.000 0.018 0.000 1.239 92 I HN 0.291 nan 8.210 nan 0.000 0.420 93 D N 2.704 123.113 120.400 0.016 0.000 2.601 93 D HA 0.517 5.192 4.640 0.058 0.000 0.230 93 D C 0.328 176.614 176.300 -0.023 0.000 1.106 93 D CA 0.119 54.120 54.000 0.000 0.000 0.873 93 D CB 2.158 42.966 40.800 0.013 0.000 1.515 93 D HN 0.798 nan 8.370 nan 0.000 0.468 94 G N 0.799 109.579 108.800 -0.034 0.000 2.390 94 G HA2 -0.053 3.942 3.960 0.058 0.000 0.299 94 G HA3 -0.053 3.942 3.960 0.058 0.000 0.299 94 G C 0.308 175.146 174.900 -0.103 0.000 1.002 94 G CA 0.469 45.537 45.100 -0.054 0.000 0.979 94 G HN 0.643 nan 8.290 nan 0.000 0.513 95 A N -0.103 122.628 122.820 -0.147 0.000 2.409 95 A HA 0.663 5.017 4.320 0.058 0.000 0.267 95 A C 0.577 177.910 177.584 -0.419 0.000 1.127 95 A CA 0.211 52.076 52.037 -0.287 0.000 0.795 95 A CB 0.537 19.356 19.000 -0.301 0.000 1.061 95 A HN 0.478 nan 8.150 nan 0.000 0.502 96 K N 1.711 121.824 120.400 -0.479 0.000 2.378 96 K HA 0.528 4.883 4.320 0.058 0.000 0.252 96 K C -1.666 174.621 176.600 -0.521 0.000 0.931 96 K CA -0.153 55.881 56.287 -0.422 0.000 0.794 96 K CB 1.927 34.318 32.500 -0.182 0.000 1.181 96 K HN 0.625 nan 8.250 nan 0.000 0.425 97 F N 2.358 122.312 119.950 0.006 0.000 2.411 97 F HA 0.412 4.980 4.527 0.067 0.000 0.352 97 F C 1.477 177.287 175.800 0.016 0.000 1.123 97 F CA -0.633 57.375 58.000 0.013 0.000 1.044 97 F CB 1.514 40.532 39.000 0.029 0.000 1.135 97 F HN 0.479 nan 8.300 nan 0.000 0.461 98 R N 1.484 122.088 120.500 0.174 0.000 2.064 98 R HA 0.232 4.607 4.340 0.058 0.000 0.210 98 R C -0.155 176.211 176.300 0.110 0.000 1.221 98 R CA 0.507 56.669 56.100 0.103 0.000 1.055 98 R CB 0.340 30.669 30.300 0.049 0.000 0.946 98 R HN 0.571 nan 8.270 nan 0.000 0.459 99 N N 1.117 119.882 118.700 0.109 0.000 2.262 99 N HA 0.348 5.123 4.740 0.058 0.000 0.295 99 N C -2.722 172.854 175.510 0.110 0.000 1.161 99 N CA -1.435 51.672 53.050 0.096 0.000 0.767 99 N CB 1.797 40.328 38.487 0.072 0.000 1.499 99 N HN 0.116 nan 8.380 nan 0.000 0.476 100 P HA 0.116 nan 4.420 nan 0.000 0.269 100 P C -0.559 176.812 177.300 0.119 0.000 1.209 100 P CA -0.129 63.049 63.100 0.131 0.000 0.776 100 P CB 0.830 32.610 31.700 0.133 0.000 0.876 101 V N 4.432 124.441 119.914 0.159 0.000 2.459 101 V HA 0.415 4.570 4.120 0.058 0.000 0.295 101 V C 0.511 176.711 176.094 0.176 0.000 1.029 101 V CA -0.433 61.950 62.300 0.139 0.000 0.874 101 V CB 1.379 33.294 31.823 0.153 0.000 0.985 101 V HN 0.553 nan 8.190 nan 0.000 0.438 102 R N 4.579 125.123 120.500 0.073 0.000 2.854 102 R HA 0.597 4.972 4.340 0.058 0.000 0.271 102 R C -2.856 173.387 176.300 -0.095 0.000 0.994 102 R CA -2.068 54.035 56.100 0.004 0.000 0.945 102 R CB 1.358 31.625 30.300 -0.055 0.000 1.194 102 R HN 0.369 nan 8.270 nan 0.000 0.476 103 P HA -0.003 nan 4.420 nan 0.000 0.261 103 P C 0.445 177.642 177.300 -0.172 0.000 1.173 103 P CA 1.128 64.032 63.100 -0.326 0.000 0.760 103 P CB 0.523 31.932 31.700 -0.485 0.000 0.783 104 G N 1.892 110.619 108.800 -0.122 0.000 2.238 104 G HA2 -0.159 3.836 3.960 0.058 0.000 0.217 104 G HA3 -0.159 3.836 3.960 0.058 0.000 0.217 104 G C -0.178 174.671 174.900 -0.085 0.000 0.996 104 G CA -0.370 44.675 45.100 -0.092 0.000 0.632 104 G HN 0.513 nan 8.290 nan 0.000 0.503 105 D N 0.643 120.990 120.400 -0.088 0.000 2.302 105 D HA 0.406 5.081 4.640 0.058 0.000 0.248 105 D C 0.565 176.795 176.300 -0.117 0.000 1.094 105 D CA -0.174 53.772 54.000 -0.090 0.000 0.897 105 D CB 1.104 41.859 40.800 -0.074 0.000 1.200 105 D HN 0.322 nan 8.370 nan 0.000 0.429 106 R N 2.056 122.473 120.500 -0.138 0.000 2.202 106 R HA 0.228 4.603 4.340 0.058 0.000 0.334 106 R C -0.698 175.496 176.300 -0.177 0.000 1.036 106 R CA -0.753 55.232 56.100 -0.191 0.000 0.878 106 R CB 0.347 30.461 30.300 -0.310 0.000 1.067 106 R HN 0.220 nan 8.270 nan 0.000 0.457 107 L N 5.483 126.588 121.223 -0.197 0.000 2.282 107 L HA 0.258 4.633 4.340 0.058 0.000 0.287 107 L C -1.092 175.555 176.870 -0.371 0.000 1.075 107 L CA -0.074 54.606 54.840 -0.266 0.000 0.839 107 L CB 0.923 42.769 42.059 -0.356 0.000 1.219 107 L HN 0.523 nan 8.230 nan 0.000 0.434 108 D N 5.115 125.398 120.400 -0.195 0.000 2.316 108 D HA 0.175 4.850 4.640 0.058 0.000 0.245 108 D C -0.790 175.488 176.300 -0.037 0.000 1.171 108 D CA 0.458 54.412 54.000 -0.076 0.000 0.856 108 D CB 0.469 41.314 40.800 0.074 0.000 1.090 108 D HN 0.396 nan 8.370 nan 0.000 0.476 109 Y N 1.029 121.426 120.300 0.162 0.000 2.334 109 Y HA 0.346 4.929 4.550 0.056 0.000 0.328 109 Y C 1.259 177.248 175.900 0.149 0.000 1.130 109 Y CA -0.583 57.585 58.100 0.114 0.000 1.163 109 Y CB 1.606 40.086 38.460 0.034 0.000 1.207 109 Y HN 0.159 nan 8.280 nan 0.000 0.471 113 V N 3.228 123.268 119.914 0.210 0.000 2.470 113 V HA 0.140 4.295 4.120 0.058 0.000 0.276 113 V C 1.310 177.397 176.094 -0.011 0.000 1.040 113 V CA 0.032 62.358 62.300 0.044 0.000 1.008 113 V CB 0.684 32.533 31.823 0.043 0.000 0.990 113 V HN 0.879 nan 8.190 nan 0.000 0.477 114 V N 2.029 121.909 119.914 -0.057 0.000 2.949 114 V HA 0.306 4.461 4.120 0.058 0.000 0.245 114 V C 0.576 176.609 176.094 -0.101 0.000 1.086 114 V CA 0.536 62.808 62.300 -0.046 0.000 1.097 114 V CB -0.384 31.432 31.823 -0.012 0.000 0.762 114 V HN 0.707 nan 8.190 nan 0.000 0.470 115 K N 0.958 121.254 120.400 -0.174 0.000 2.498 115 K HA 0.537 4.892 4.320 0.058 0.000 0.254 115 K C -1.618 174.757 176.600 -0.374 0.000 0.933 115 K CA -0.453 55.704 56.287 -0.218 0.000 0.806 115 K CB 1.926 34.328 32.500 -0.164 0.000 1.301 115 K HN 0.153 nan 8.250 nan 0.000 0.432 116 N N 2.601 121.045 118.700 -0.428 0.000 2.371 116 N HA 0.439 5.214 4.740 0.058 0.000 0.291 116 N C -1.839 173.397 175.510 -0.456 0.000 1.053 116 N CA -0.569 52.079 53.050 -0.669 0.000 0.870 116 N CB 1.300 39.203 38.487 -0.975 0.000 1.503 116 N HN 0.725 nan 8.380 nan 0.000 0.485 117 R N 2.501 122.755 120.500 -0.410 0.000 2.500 117 R HA 0.556 4.931 4.340 0.058 0.000 0.299 117 R C 0.705 176.881 176.300 -0.206 0.000 1.038 117 R CA -0.328 55.621 56.100 -0.252 0.000 0.903 117 R CB 0.634 30.832 30.300 -0.169 0.000 1.177 117 R HN 0.570 nan 8.270 nan 0.000 0.455 118 G N 3.927 112.626 108.800 -0.169 0.000 2.692 118 G HA2 -0.475 3.520 3.960 0.058 0.000 0.339 118 G HA3 -0.475 3.520 3.960 0.058 0.000 0.339 118 G C 0.002 174.850 174.900 -0.087 0.000 1.226 118 G CA 0.950 45.989 45.100 -0.102 0.000 0.979 118 G HN 0.906 nan 8.290 nan 0.000 0.549 122 I N 3.663 124.035 120.570 -0.331 0.000 2.436 122 I HA 0.492 4.697 4.170 0.058 0.000 0.289 122 I C -0.971 174.987 176.117 -0.266 0.000 1.010 122 I CA -0.949 60.246 61.300 -0.175 0.000 1.098 122 I CB 1.132 39.087 38.000 -0.076 0.000 1.266 122 I HN 0.164 nan 8.210 nan 0.000 0.434 123 F N 4.201 124.244 119.950 0.155 0.000 2.508 123 F HA 0.442 5.005 4.527 0.060 0.000 0.325 123 F C 0.349 176.210 175.800 0.102 0.000 1.090 123 F CA -0.835 57.256 58.000 0.152 0.000 0.945 123 F CB 1.767 40.881 39.000 0.190 0.000 1.156 123 F HN 0.306 nan 8.300 nan 0.000 0.463 124 K N 1.741 122.302 120.400 0.267 0.000 2.248 124 K HA 0.639 4.994 4.320 0.058 0.000 0.281 124 K C -0.257 176.452 176.600 0.182 0.000 1.054 124 K CA -0.302 56.091 56.287 0.177 0.000 0.903 124 K CB 0.840 33.414 32.500 0.123 0.000 1.077 124 K HN 0.894 nan 8.250 nan 0.000 0.474 125 G N 3.375 112.249 108.800 0.123 0.000 2.452 125 G HA2 0.410 4.405 3.960 0.058 0.000 0.324 125 G HA3 0.410 4.405 3.960 0.058 0.000 0.324 125 G C -1.363 173.556 174.900 0.033 0.000 1.214 125 G CA -0.474 44.676 45.100 0.084 0.000 0.947 125 G HN 0.614 nan 8.290 nan 0.000 0.478 126 Q N -0.490 119.332 119.800 0.037 0.000 2.379 126 Q HA 0.653 5.028 4.340 0.058 0.000 0.278 126 Q C -0.969 174.935 176.000 -0.159 0.000 1.068 126 Q CA -0.954 54.776 55.803 -0.121 0.000 0.816 126 Q CB 2.895 31.554 28.738 -0.132 0.000 1.387 126 Q HN 0.776 nan 8.270 nan 0.000 0.413 127 A N 1.920 124.527 122.820 -0.355 0.000 2.355 127 A HA 0.894 5.249 4.320 0.058 0.000 0.317 127 A C -1.489 175.794 177.584 -0.500 0.000 1.094 127 A CA -0.380 51.526 52.037 -0.218 0.000 0.764 127 A CB 0.726 19.725 19.000 -0.003 0.000 1.230 127 A HN 0.555 nan 8.150 nan 0.000 0.448 128 F N 0.547 120.491 119.950 -0.011 0.000 2.588 128 F HA 0.656 5.218 4.527 0.059 0.000 0.314 128 F C -0.219 175.548 175.800 -0.057 0.000 1.069 128 F CA -0.857 57.132 58.000 -0.019 0.000 0.931 128 F CB 2.606 41.596 39.000 -0.016 0.000 1.260 128 F HN 0.287 nan 8.300 nan 0.000 0.465 129 V N 0.964 120.974 119.914 0.160 0.000 2.482 129 V HA 0.302 4.457 4.120 0.058 0.000 0.295 129 V C -1.074 175.053 176.094 0.055 0.000 1.026 129 V CA -1.215 61.118 62.300 0.055 0.000 0.856 129 V CB 1.287 33.118 31.823 0.013 0.000 1.001 129 V HN 0.838 nan 8.190 nan 0.000 0.424 130 D N 3.675 124.080 120.400 0.009 0.000 2.837 130 D HA -0.158 4.517 4.640 0.058 0.000 0.230 130 D C 1.296 177.599 176.300 0.006 0.000 1.152 130 D CA 2.032 56.026 54.000 -0.010 0.000 0.736 130 D CB -1.153 39.641 40.800 -0.010 0.000 1.084 130 D HN 1.533 nan 8.370 nan 0.000 0.429 131 G N -1.121 107.692 108.800 0.022 0.000 2.143 131 G HA2 -0.332 3.663 3.960 0.058 0.000 0.249 131 G HA3 -0.332 3.663 3.960 0.058 0.000 0.249 131 G C -0.113 174.890 174.900 0.172 0.000 0.981 131 G CA 0.058 45.148 45.100 -0.017 0.000 0.665 131 G HN 0.447 nan 8.290 nan 0.000 0.528 132 N N 0.339 119.180 118.700 0.234 0.000 2.422 132 N HA 0.429 5.204 4.740 0.058 0.000 0.266 132 N C 0.069 175.746 175.510 0.277 0.000 1.007 132 N CA -0.588 52.596 53.050 0.223 0.000 0.941 132 N CB 1.961 40.516 38.487 0.113 0.000 1.115 132 N HN 0.229 nan 8.380 nan 0.000 0.492 133 L N 3.207 124.561 121.223 0.217 0.000 2.559 133 L HA -0.065 4.310 4.340 0.058 0.000 0.274 133 L C 1.213 178.027 176.870 -0.093 0.000 1.205 133 L CA 0.459 55.208 54.840 -0.151 0.000 0.907 133 L CB 0.568 42.571 42.059 -0.094 0.000 1.153 133 L HN 0.511 nan 8.230 nan 0.000 0.490 134 V N 2.250 122.075 119.914 -0.149 0.000 3.307 134 V HA 0.742 4.897 4.120 0.058 0.000 0.244 134 V C 0.533 176.641 176.094 0.022 0.000 1.196 134 V CA 0.604 62.895 62.300 -0.014 0.000 1.132 134 V CB -0.023 31.819 31.823 0.031 0.000 0.875 134 V HN 0.903 nan 8.190 nan 0.000 0.468 135 A N 0.743 123.524 122.820 -0.065 0.000 2.609 135 A HA 0.863 5.218 4.320 0.058 0.000 0.291 135 A C -1.087 176.407 177.584 -0.150 0.000 1.096 135 A CA -0.220 51.788 52.037 -0.049 0.000 0.684 135 A CB 1.604 20.670 19.000 0.110 0.000 1.282 135 A HN 0.719 nan 8.150 nan 0.000 0.412 136 E N -0.334 119.764 120.200 -0.170 0.000 2.412 136 E HA 0.787 5.172 4.350 0.058 0.000 0.279 136 E C -0.796 175.718 176.600 -0.143 0.000 0.984 136 E CA -0.771 55.546 56.400 -0.138 0.000 0.788 136 E CB 2.007 31.638 29.700 -0.115 0.000 1.277 136 E HN 1.979 nan 8.360 nan 0.000 0.455 137 A N 1.175 123.949 122.820 -0.077 0.000 2.583 137 A HA 0.438 4.793 4.320 0.058 0.000 0.292 137 A C -1.707 175.885 177.584 0.012 0.000 1.045 137 A CA -0.791 51.211 52.037 -0.058 0.000 0.672 137 A CB 1.863 20.815 19.000 -0.080 0.000 1.283 137 A HN 0.648 nan 8.150 nan 0.000 0.419 138 E N 1.698 121.917 120.200 0.032 0.000 2.134 138 E HA 0.588 4.973 4.350 0.058 0.000 0.278 138 E C -1.397 175.281 176.600 0.130 0.000 0.959 138 E CA -0.392 56.063 56.400 0.091 0.000 0.783 138 E CB 0.655 30.395 29.700 0.066 0.000 1.095 138 E HN 0.571 nan 8.360 nan 0.000 0.399 139 L N 4.362 125.729 121.223 0.240 0.000 2.322 139 L HA 0.491 4.866 4.340 0.058 0.000 0.281 139 L C 0.056 177.193 176.870 0.445 0.000 1.014 139 L CA -0.922 54.111 54.840 0.321 0.000 0.815 139 L CB 1.656 43.900 42.059 0.309 0.000 1.247 139 L HN 0.431 nan 8.230 nan 0.000 0.421 140 K N 2.632 123.224 120.400 0.320 0.000 2.185 140 K HA 0.822 5.177 4.320 0.058 0.000 0.269 140 K C -1.055 175.623 176.600 0.131 0.000 0.987 140 K CA -0.256 56.158 56.287 0.211 0.000 0.865 140 K CB 1.953 34.512 32.500 0.099 0.000 1.090 140 K HN 0.794 nan 8.250 nan 0.000 0.450 144 V N 0.000 119.914 119.914 0.000 0.000 2.409 144 V HA 0.000 4.155 4.120 0.058 0.000 0.244 144 V CA 0.000 62.302 62.300 0.004 0.000 1.235 144 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556