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 3kit_1_R DATA FIRST_RESID 2 DATA SEQUENCE RHLKSGRKLN RHSSHRLALY RNQAKSLLTH GRITTTVPKA KELRGFVDHL DATA SEQUENCE IHLAKRGDLH ARRLVLRDLQ DVKLVRKLFD EIAPRYRDRQ GGYTRVLKLA DATA SEQUENCE ERRRGDGAPL ALVELVE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.368 176.300 0.113 0.000 0.893 2 R CA 0.000 56.151 56.100 0.085 0.000 0.921 2 R CB 0.000 30.326 30.300 0.043 0.000 0.687 3 H N 2.808 121.878 119.070 0.001 0.000 3.094 3 H HA 0.145 4.701 4.556 -0.000 0.000 0.320 3 H C 0.479 175.808 175.328 0.002 0.000 1.000 3 H CA 0.921 56.970 56.048 0.001 0.000 1.413 3 H CB 0.464 30.226 29.762 0.001 0.000 1.405 3 H HN 0.448 nan 8.280 nan 0.000 0.586 4 L N 3.213 124.496 121.223 0.099 0.000 1.997 4 L HA -0.182 4.158 4.340 0.000 0.000 0.543 4 L C -1.004 175.887 176.870 0.035 0.000 1.001 4 L CA -0.035 54.840 54.840 0.059 0.000 1.210 4 L CB -0.520 41.576 42.059 0.062 0.000 1.886 4 L HN 0.934 nan 8.230 nan 0.000 0.996 5 K N 1.641 122.053 120.400 0.020 0.000 2.434 5 K HA 0.207 4.527 4.320 0.000 0.000 0.170 5 K C 0.009 176.614 176.600 0.009 0.000 1.738 5 K CA 0.621 56.916 56.287 0.012 0.000 1.027 5 K CB 0.284 32.788 32.500 0.007 0.000 1.595 5 K HN 0.836 nan 8.250 nan 0.000 0.546 6 S N -0.318 115.389 115.700 0.011 0.000 2.607 6 S HA 0.857 5.327 4.470 0.000 0.000 0.303 6 S C 0.368 174.977 174.600 0.015 0.000 1.086 6 S CA -0.449 57.757 58.200 0.009 0.000 0.995 6 S CB 2.642 65.846 63.200 0.006 0.000 1.084 6 S HN 0.139 nan 8.310 nan 0.000 0.507 7 G N 0.108 108.915 108.800 0.013 0.000 2.597 7 G HA2 0.726 4.686 3.960 0.000 0.000 0.317 7 G HA3 0.726 4.686 3.960 0.000 0.000 0.317 7 G C -1.185 173.727 174.900 0.019 0.000 1.230 7 G CA -1.060 44.050 45.100 0.015 0.000 0.996 7 G HN 0.736 nan 8.290 nan 0.000 0.490 8 R N -0.514 119.999 120.500 0.022 0.000 1.562 8 R HA -0.071 4.269 4.340 0.000 0.000 0.403 8 R C -0.054 176.272 176.300 0.043 0.000 1.090 8 R CA -0.236 55.883 56.100 0.032 0.000 0.550 8 R CB -1.863 28.459 30.300 0.036 0.000 2.230 8 R HN 1.122 nan 8.270 nan 0.000 0.491 9 K N 2.633 123.060 120.400 0.045 0.000 2.319 9 K HA 0.566 4.886 4.320 0.000 0.000 0.265 9 K C -0.285 176.358 176.600 0.072 0.000 1.000 9 K CA -0.173 56.143 56.287 0.048 0.000 0.943 9 K CB 0.988 33.513 32.500 0.041 0.000 0.950 9 K HN 0.420 nan 8.250 nan 0.000 0.485 10 L N 2.344 123.596 121.223 0.049 0.000 2.811 10 L HA 0.216 4.556 4.340 0.000 0.000 0.251 10 L C -0.798 176.068 176.870 -0.007 0.000 0.971 10 L CA -0.778 54.083 54.840 0.036 0.000 0.990 10 L CB 1.240 43.315 42.059 0.027 0.000 1.320 10 L HN 0.801 nan 8.230 nan 0.000 0.473 11 N N 2.856 121.542 118.700 -0.023 0.000 2.448 11 N HA 0.599 5.339 4.740 0.000 0.000 0.274 11 N C -0.296 175.142 175.510 -0.120 0.000 1.239 11 N CA -0.098 52.917 53.050 -0.058 0.000 0.982 11 N CB 1.152 39.606 38.487 -0.056 0.000 1.199 11 N HN 0.575 nan 8.380 nan 0.000 0.576 12 R N -1.505 118.890 120.500 -0.175 0.000 3.886 12 R HA -0.218 4.122 4.340 0.000 0.000 0.485 12 R C -0.594 175.572 176.300 -0.222 0.000 0.294 12 R CA 0.516 56.418 56.100 -0.330 0.000 1.518 12 R CB -1.465 28.543 30.300 -0.486 0.000 1.161 12 R HN 0.901 nan 8.270 nan 0.000 0.516 13 H N -0.403 118.599 119.070 -0.113 0.000 2.544 13 H HA 0.439 4.995 4.556 0.000 0.000 0.365 13 H C 1.195 176.501 175.328 -0.036 0.000 1.268 13 H CA -0.394 55.621 56.048 -0.055 0.000 1.400 13 H CB 0.665 30.404 29.762 -0.039 0.000 1.538 13 H HN 0.655 nan 8.280 nan 0.000 0.597 14 S N 0.510 116.329 115.700 0.199 0.000 2.377 14 S HA -0.353 4.117 4.470 0.000 0.000 0.224 14 S C 2.336 177.005 174.600 0.115 0.000 1.042 14 S CA 1.937 60.196 58.200 0.098 0.000 1.086 14 S CB -1.323 61.917 63.200 0.067 0.000 0.995 14 S HN 0.829 nan 8.310 nan 0.000 0.428 15 S N 1.741 117.602 115.700 0.269 0.000 2.381 15 S HA -0.381 4.089 4.470 0.000 0.000 0.230 15 S C 1.933 176.593 174.600 0.100 0.000 1.052 15 S CA 2.177 60.492 58.200 0.191 0.000 1.068 15 S CB -1.105 62.233 63.200 0.231 0.000 0.918 15 S HN 0.840 nan 8.310 nan 0.000 0.448 16 H N 0.718 119.731 119.070 -0.096 0.000 2.299 16 H HA 0.091 4.647 4.556 0.000 0.000 0.302 16 H C 2.536 177.677 175.328 -0.312 0.000 1.078 16 H CA 1.751 57.614 56.048 -0.308 0.000 1.323 16 H CB -0.270 29.061 29.762 -0.720 0.000 1.381 16 H HN 0.390 nan 8.280 nan 0.000 0.498 17 R N 0.311 120.731 120.500 -0.133 0.000 2.117 17 R HA -0.148 4.192 4.340 0.000 0.000 0.243 17 R C 2.404 178.329 176.300 -0.624 0.000 1.143 17 R CA 1.571 57.463 56.100 -0.347 0.000 0.968 17 R CB -0.389 29.704 30.300 -0.346 0.000 0.863 17 R HN 0.472 nan 8.270 nan 0.000 0.444 18 L N 0.108 121.096 121.223 -0.391 0.000 1.994 18 L HA -0.141 4.199 4.340 0.000 0.000 0.208 18 L C 2.436 179.147 176.870 -0.266 0.000 1.071 18 L CA 1.650 56.289 54.840 -0.336 0.000 0.745 18 L CB -0.567 41.413 42.059 -0.133 0.000 0.892 18 L HN 0.341 nan 8.230 nan 0.000 0.431 19 A N -0.150 122.546 122.820 -0.206 0.000 1.948 19 A HA -0.288 4.032 4.320 0.000 0.000 0.220 19 A C 2.123 179.598 177.584 -0.182 0.000 1.177 19 A CA 2.013 53.949 52.037 -0.168 0.000 0.636 19 A CB -0.846 18.028 19.000 -0.210 0.000 0.815 19 A HN 0.487 nan 8.150 nan 0.000 0.449 20 L N -0.811 120.243 121.223 -0.281 0.000 1.955 20 L HA -0.203 4.137 4.340 0.000 0.000 0.213 20 L C 2.376 179.243 176.870 -0.004 0.000 1.072 20 L CA 2.192 56.925 54.840 -0.178 0.000 0.755 20 L CB -1.192 40.745 42.059 -0.203 0.000 0.888 20 L HN 0.564 nan 8.230 nan 0.000 0.432 21 Y N -0.430 119.769 120.300 -0.169 0.000 2.114 21 Y HA -0.356 4.194 4.550 0.000 0.000 0.282 21 Y C 2.776 178.712 175.900 0.060 0.000 1.165 21 Y CA 1.259 59.218 58.100 -0.236 0.000 1.148 21 Y CB -0.348 37.584 38.460 -0.879 0.000 0.972 21 Y HN 0.247 nan 8.280 nan 0.000 0.504 22 R N 0.459 121.102 120.500 0.238 0.000 2.082 22 R HA -0.182 4.158 4.340 0.000 0.000 0.234 22 R C 1.891 178.298 176.300 0.178 0.000 1.136 22 R CA 1.977 58.259 56.100 0.303 0.000 0.935 22 R CB -0.610 29.799 30.300 0.182 0.000 0.842 22 R HN 0.501 nan 8.270 nan 0.000 0.430 23 N N 0.142 118.895 118.700 0.089 0.000 2.192 23 N HA -0.205 4.535 4.740 0.000 0.000 0.188 23 N C 1.865 177.424 175.510 0.082 0.000 1.013 23 N CA 0.948 54.031 53.050 0.056 0.000 0.863 23 N CB 0.019 38.511 38.487 0.008 0.000 0.990 23 N HN 0.347 nan 8.380 nan 0.000 0.430 24 Q N 0.571 120.444 119.800 0.121 0.000 2.033 24 Q HA -0.005 4.335 4.340 0.000 0.000 0.196 24 Q C 2.420 178.501 176.000 0.134 0.000 0.970 24 Q CA 1.061 56.941 55.803 0.128 0.000 0.828 24 Q CB -0.181 28.649 28.738 0.153 0.000 0.895 24 Q HN 0.380 nan 8.270 nan 0.000 0.440 25 A N 2.112 125.050 122.820 0.196 0.000 1.892 25 A HA -0.266 4.054 4.320 0.000 0.000 0.218 25 A C 2.043 179.664 177.584 0.062 0.000 1.188 25 A CA 1.887 54.009 52.037 0.143 0.000 0.631 25 A CB -0.504 18.604 19.000 0.180 0.000 0.822 25 A HN 0.232 nan 8.150 nan 0.000 0.447 26 K N -0.263 120.172 120.400 0.060 0.000 2.044 26 K HA -0.148 4.172 4.320 0.000 0.000 0.210 26 K C 2.439 179.022 176.600 -0.029 0.000 1.049 26 K CA 1.722 58.013 56.287 0.006 0.000 0.927 26 K CB -0.308 32.198 32.500 0.010 0.000 0.713 26 K HN 0.470 nan 8.250 nan 0.000 0.443 27 S N 1.504 117.207 115.700 0.005 0.000 2.348 27 S HA -0.103 4.367 4.470 0.000 0.000 0.221 27 S C 1.781 176.379 174.600 -0.004 0.000 1.033 27 S CA 0.845 59.044 58.200 -0.002 0.000 1.010 27 S CB -0.269 62.991 63.200 0.100 0.000 0.891 27 S HN 0.279 nan 8.310 nan 0.000 0.442 28 L N 0.697 121.948 121.223 0.047 0.000 2.187 28 L HA -0.036 4.304 4.340 0.000 0.000 0.213 28 L C 0.824 177.708 176.870 0.023 0.000 1.100 28 L CA 1.299 56.173 54.840 0.057 0.000 0.765 28 L CB -0.222 41.875 42.059 0.063 0.000 0.904 28 L HN 0.279 nan 8.230 nan 0.000 0.437 29 L N -0.962 120.252 121.223 -0.015 0.000 2.728 29 L HA 0.105 4.445 4.340 0.000 0.000 0.235 29 L C 1.374 178.201 176.870 -0.072 0.000 1.197 29 L CA 0.608 55.433 54.840 -0.025 0.000 0.992 29 L CB 0.168 42.211 42.059 -0.027 0.000 1.263 29 L HN 0.025 nan 8.230 nan 0.000 0.484 30 T N -3.129 111.332 114.554 -0.154 0.000 3.048 30 T HA 0.156 4.506 4.350 0.000 0.000 0.254 30 T C 1.261 175.788 174.700 -0.288 0.000 0.942 30 T CA 0.119 62.046 62.100 -0.289 0.000 0.931 30 T CB 0.254 68.816 68.868 -0.510 0.000 1.220 30 T HN 0.187 nan 8.240 nan 0.000 0.503 31 H N -0.061 119.025 119.070 0.028 0.000 2.874 31 H HA 0.399 4.955 4.556 0.000 0.000 0.264 31 H C 2.067 177.414 175.328 0.033 0.000 1.007 31 H CA 0.652 56.716 56.048 0.027 0.000 1.207 31 H CB 0.543 30.320 29.762 0.026 0.000 1.487 31 H HN 0.484 nan 8.280 nan 0.000 0.505 32 G N 1.477 110.348 108.800 0.120 0.000 2.480 32 G HA2 -0.355 3.605 3.960 0.000 0.000 0.246 32 G HA3 -0.355 3.605 3.960 0.000 0.000 0.246 32 G C 0.369 175.328 174.900 0.099 0.000 1.073 32 G CA 0.634 45.793 45.100 0.099 0.000 0.643 32 G HN 0.362 nan 8.290 nan 0.000 0.525 33 R N -0.142 120.425 120.500 0.112 0.000 2.502 33 R HA 0.760 5.100 4.340 0.000 0.000 0.300 33 R C -0.482 175.874 176.300 0.093 0.000 0.984 33 R CA -0.523 55.628 56.100 0.086 0.000 0.882 33 R CB 1.558 31.896 30.300 0.064 0.000 1.180 33 R HN 0.194 nan 8.270 nan 0.000 0.444 34 I N 1.480 122.100 120.570 0.082 0.000 2.740 34 I HA 0.509 4.679 4.170 0.000 0.000 0.303 34 I C -0.309 175.841 176.117 0.055 0.000 1.044 34 I CA -0.586 60.762 61.300 0.080 0.000 1.064 34 I CB 2.608 40.664 38.000 0.093 0.000 1.249 34 I HN 0.550 nan 8.210 nan 0.000 0.433 35 T N 3.333 117.913 114.554 0.045 0.000 2.864 35 T HA 0.578 4.928 4.350 0.000 0.000 0.299 35 T C 0.152 174.873 174.700 0.035 0.000 1.011 35 T CA -0.573 61.547 62.100 0.034 0.000 0.975 35 T CB 1.489 70.371 68.868 0.022 0.000 0.962 35 T HN 0.821 nan 8.240 nan 0.000 0.448 36 T N -0.905 113.672 114.554 0.038 0.000 2.573 36 T HA 0.713 5.063 4.350 0.000 0.000 0.259 36 T C 0.301 175.021 174.700 0.032 0.000 0.886 36 T CA -0.568 61.555 62.100 0.038 0.000 1.110 36 T CB 0.882 69.779 68.868 0.049 0.000 1.421 36 T HN 0.543 nan 8.240 nan 0.000 0.523 37 T N -0.340 114.235 114.554 0.034 0.000 2.910 37 T HA 0.421 4.771 4.350 0.000 0.000 0.293 37 T C 1.548 176.266 174.700 0.029 0.000 1.015 37 T CA -0.268 61.849 62.100 0.029 0.000 1.094 37 T CB 0.732 69.616 68.868 0.028 0.000 0.968 37 T HN 0.472 nan 8.240 nan 0.000 0.521 38 V N 4.132 124.060 119.914 0.024 0.000 2.222 38 V HA -0.144 3.976 4.120 0.000 0.000 0.252 38 V C -0.352 175.757 176.094 0.024 0.000 1.060 38 V CA 2.239 64.552 62.300 0.022 0.000 1.027 38 V CB -1.751 30.082 31.823 0.017 0.000 0.644 38 V HN 0.786 nan 8.190 nan 0.000 0.448 39 P HA -0.176 nan 4.420 nan 0.000 0.214 39 P C 1.654 178.979 177.300 0.040 0.000 1.163 39 P CA 1.574 64.692 63.100 0.029 0.000 0.889 39 P CB -0.132 31.585 31.700 0.029 0.000 0.790 40 K N -0.692 119.739 120.400 0.052 0.000 2.160 40 K HA -0.147 4.173 4.320 0.000 0.000 0.206 40 K C 2.051 178.687 176.600 0.060 0.000 1.047 40 K CA 1.630 57.964 56.287 0.078 0.000 0.930 40 K CB -0.624 31.924 32.500 0.079 0.000 0.720 40 K HN 0.101 nan 8.250 nan 0.000 0.450 41 A N 2.031 124.876 122.820 0.042 0.000 1.832 41 A HA -0.157 4.163 4.320 0.000 0.000 0.214 41 A C 1.846 179.438 177.584 0.013 0.000 1.204 41 A CA 1.315 53.371 52.037 0.033 0.000 0.606 41 A CB -0.355 18.665 19.000 0.033 0.000 0.849 41 A HN 0.176 nan 8.150 nan 0.000 0.445 42 K N -0.451 119.956 120.400 0.011 0.000 2.189 42 K HA -0.262 4.058 4.320 0.000 0.000 0.207 42 K C 1.928 178.515 176.600 -0.022 0.000 1.046 42 K CA 1.832 58.120 56.287 0.001 0.000 0.928 42 K CB -0.110 32.393 32.500 0.006 0.000 0.720 42 K HN 0.540 nan 8.250 nan 0.000 0.458 43 E N 1.124 121.299 120.200 -0.041 0.000 2.051 43 E HA -0.066 4.284 4.350 0.000 0.000 0.189 43 E C 1.783 178.250 176.600 -0.222 0.000 0.979 43 E CA 0.345 56.667 56.400 -0.131 0.000 0.803 43 E CB -0.163 29.469 29.700 -0.112 0.000 0.761 43 E HN 0.102 nan 8.360 nan 0.000 0.451 44 L N 1.248 122.380 121.223 -0.153 0.000 2.129 44 L HA -0.222 4.118 4.340 0.000 0.000 0.212 44 L C 2.126 179.004 176.870 0.012 0.000 1.087 44 L CA 1.798 56.594 54.840 -0.073 0.000 0.757 44 L CB -0.672 41.408 42.059 0.035 0.000 0.896 44 L HN 0.186 nan 8.230 nan 0.000 0.434 45 R N -0.092 120.406 120.500 -0.003 0.000 2.292 45 R HA -0.220 4.120 4.340 0.000 0.000 0.216 45 R C 2.176 178.494 176.300 0.031 0.000 1.071 45 R CA 2.361 58.472 56.100 0.018 0.000 0.838 45 R CB -1.092 29.213 30.300 0.008 0.000 0.800 45 R HN 0.431 nan 8.270 nan 0.000 0.434 46 G N -0.393 108.420 108.800 0.021 0.000 2.532 46 G HA2 -0.316 3.644 3.960 0.000 0.000 0.222 46 G HA3 -0.316 3.644 3.960 0.000 0.000 0.222 46 G C 1.237 176.187 174.900 0.084 0.000 1.102 46 G CA 0.908 46.031 45.100 0.040 0.000 0.742 46 G HN 0.470 nan 8.290 nan 0.000 0.577 47 F N 0.777 120.664 119.950 -0.105 0.000 2.187 47 F HA 0.065 4.592 4.527 -0.000 0.000 0.295 47 F C 2.567 178.361 175.800 -0.009 0.000 1.091 47 F CA 0.842 58.792 58.000 -0.082 0.000 1.308 47 F CB -0.236 38.644 39.000 -0.200 0.000 1.030 47 F HN 0.011 nan 8.300 nan 0.000 0.487 48 V N 0.469 120.341 119.914 -0.069 0.000 2.307 48 V HA -0.272 3.848 4.120 0.000 0.000 0.245 48 V C 2.013 177.998 176.094 -0.182 0.000 1.045 48 V CA 2.157 64.356 62.300 -0.169 0.000 1.024 48 V CB -0.739 31.053 31.823 -0.051 0.000 0.651 48 V HN 0.194 nan 8.190 nan 0.000 0.449 49 D N -0.520 119.828 120.400 -0.088 0.000 2.177 49 D HA -0.287 4.353 4.640 0.000 0.000 0.189 49 D C 2.062 178.273 176.300 -0.148 0.000 1.002 49 D CA 2.192 56.139 54.000 -0.089 0.000 0.845 49 D CB -0.467 40.386 40.800 0.089 0.000 0.960 49 D HN 0.637 nan 8.370 nan 0.000 0.447 50 H N -0.473 118.505 119.070 -0.153 0.000 2.362 50 H HA -0.155 4.401 4.556 -0.000 0.000 0.294 50 H C 1.805 177.024 175.328 -0.182 0.000 1.113 50 H CA 1.457 57.412 56.048 -0.155 0.000 1.253 50 H CB -0.375 29.305 29.762 -0.136 0.000 1.363 50 H HN 0.071 nan 8.280 nan 0.000 0.494 51 L N -0.284 120.730 121.223 -0.347 0.000 2.072 51 L HA -0.119 4.221 4.340 0.000 0.000 0.205 51 L C 2.396 179.091 176.870 -0.291 0.000 1.079 51 L CA 0.818 55.452 54.840 -0.344 0.000 0.752 51 L CB -0.581 41.295 42.059 -0.304 0.000 0.906 51 L HN 0.352 nan 8.230 nan 0.000 0.436 52 I N -0.680 119.678 120.570 -0.353 0.000 2.076 52 I HA -0.349 3.821 4.170 0.000 0.000 0.237 52 I C 2.606 178.421 176.117 -0.503 0.000 1.059 52 I CA 1.705 62.729 61.300 -0.460 0.000 1.317 52 I CB -1.363 36.161 38.000 -0.792 0.000 1.037 52 I HN 0.431 nan 8.210 nan 0.000 0.398 53 H N 0.895 119.553 119.070 -0.686 0.000 2.390 53 H HA -0.196 4.360 4.556 -0.000 0.000 0.298 53 H C 2.183 177.317 175.328 -0.324 0.000 1.106 53 H CA 1.615 57.396 56.048 -0.445 0.000 1.297 53 H CB -0.161 29.453 29.762 -0.246 0.000 1.375 53 H HN 0.162 nan 8.280 nan 0.000 0.509 54 L N 0.585 121.698 121.223 -0.183 0.000 2.201 54 L HA -0.040 4.300 4.340 0.000 0.000 0.212 54 L C 2.683 179.403 176.870 -0.250 0.000 1.105 54 L CA 1.383 56.110 54.840 -0.188 0.000 0.775 54 L CB -0.579 41.297 42.059 -0.306 0.000 0.913 54 L HN 0.314 nan 8.230 nan 0.000 0.440 55 A N -1.114 121.504 122.820 -0.337 0.000 1.970 55 A HA -0.149 4.171 4.320 0.000 0.000 0.216 55 A C 2.254 179.384 177.584 -0.758 0.000 1.170 55 A CA 1.201 52.800 52.037 -0.729 0.000 0.645 55 A CB -0.264 18.522 19.000 -0.357 0.000 0.816 55 A HN 0.371 nan 8.150 nan 0.000 0.447 56 K N 0.250 120.375 120.400 -0.460 0.000 1.987 56 K HA -0.185 4.135 4.320 0.000 0.000 0.216 56 K C 1.166 177.568 176.600 -0.329 0.000 1.051 56 K CA 1.731 57.803 56.287 -0.358 0.000 0.942 56 K CB -0.280 32.009 32.500 -0.352 0.000 0.722 56 K HN 0.629 nan 8.250 nan 0.000 0.444 57 R N 1.261 121.590 120.500 -0.285 0.000 4.886 57 R HA 0.094 4.434 4.340 0.000 0.000 0.181 57 R C 0.644 176.819 176.300 -0.209 0.000 1.989 57 R CA 0.260 56.252 56.100 -0.180 0.000 1.623 57 R CB -0.778 29.469 30.300 -0.089 0.000 1.383 57 R HN 0.104 nan 8.270 nan 0.000 0.847 58 G N 1.884 110.481 108.800 -0.338 0.000 3.311 58 G HA2 -0.224 3.736 3.960 0.000 0.000 0.207 58 G HA3 -0.224 3.736 3.960 0.000 0.000 0.207 58 G C -0.044 174.827 174.900 -0.049 0.000 1.195 58 G CA -0.123 44.734 45.100 -0.405 0.000 1.429 58 G HN 0.752 nan 8.290 nan 0.000 0.523 59 D N -0.580 119.827 120.400 0.011 0.000 2.372 59 D HA -0.002 4.638 4.640 0.000 0.000 0.243 59 D C 1.605 178.000 176.300 0.159 0.000 1.297 59 D CA -0.904 53.145 54.000 0.080 0.000 0.958 59 D CB 0.435 41.277 40.800 0.070 0.000 1.114 59 D HN -0.042 nan 8.370 nan 0.000 0.496 60 L N -0.219 121.087 121.223 0.138 0.000 1.994 60 L HA -0.187 4.153 4.340 0.000 0.000 0.208 60 L C 2.460 179.428 176.870 0.164 0.000 1.071 60 L CA 1.815 56.738 54.840 0.138 0.000 0.745 60 L CB -1.050 41.068 42.059 0.099 0.000 0.892 60 L HN 0.610 nan 8.230 nan 0.000 0.431 61 H N -0.628 118.478 119.070 0.061 0.000 2.321 61 H HA -0.249 4.307 4.556 -0.000 0.000 0.295 61 H C 1.944 177.316 175.328 0.074 0.000 1.102 61 H CA 1.616 57.696 56.048 0.054 0.000 1.266 61 H CB 0.223 30.011 29.762 0.043 0.000 1.363 61 H HN 0.525 nan 8.280 nan 0.000 0.492 62 A N 1.163 124.049 122.820 0.111 0.000 1.908 62 A HA -0.205 4.115 4.320 0.000 0.000 0.218 62 A C 2.517 180.209 177.584 0.180 0.000 1.181 62 A CA 1.545 53.631 52.037 0.083 0.000 0.627 62 A CB -0.694 18.362 19.000 0.094 0.000 0.818 62 A HN 0.446 nan 8.150 nan 0.000 0.445 63 R N -0.430 120.224 120.500 0.257 0.000 2.088 63 R HA -0.150 4.190 4.340 0.000 0.000 0.232 63 R C 2.421 178.672 176.300 -0.081 0.000 1.136 63 R CA 1.798 57.907 56.100 0.015 0.000 0.926 63 R CB -0.319 29.938 30.300 -0.072 0.000 0.837 63 R HN 0.521 nan 8.270 nan 0.000 0.429 64 R N 0.092 120.559 120.500 -0.055 0.000 2.170 64 R HA -0.182 4.158 4.340 0.000 0.000 0.242 64 R C 2.208 178.449 176.300 -0.099 0.000 1.145 64 R CA 1.138 57.195 56.100 -0.072 0.000 0.984 64 R CB -0.340 29.940 30.300 -0.034 0.000 0.869 64 R HN 0.196 nan 8.270 nan 0.000 0.455 65 L N -0.226 120.916 121.223 -0.134 0.000 2.007 65 L HA -0.097 4.243 4.340 0.000 0.000 0.205 65 L C 2.255 179.089 176.870 -0.061 0.000 1.073 65 L CA 1.349 56.114 54.840 -0.125 0.000 0.744 65 L CB -0.599 41.359 42.059 -0.169 0.000 0.898 65 L HN -0.103 nan 8.230 nan 0.000 0.435 66 V N -0.461 119.424 119.914 -0.049 0.000 2.469 66 V HA -0.259 3.861 4.120 0.000 0.000 0.251 66 V C 2.447 178.500 176.094 -0.069 0.000 1.064 66 V CA 0.858 63.126 62.300 -0.054 0.000 1.066 66 V CB -0.508 31.311 31.823 -0.007 0.000 0.667 66 V HN 0.323 nan 8.190 nan 0.000 0.461 67 L N 0.005 121.175 121.223 -0.088 0.000 2.127 67 L HA -0.169 4.171 4.340 0.000 0.000 0.211 67 L C 2.579 179.424 176.870 -0.042 0.000 1.089 67 L CA 1.887 56.676 54.840 -0.085 0.000 0.757 67 L CB -1.120 40.883 42.059 -0.094 0.000 0.899 67 L HN 0.353 nan 8.230 nan 0.000 0.434 68 R N -0.433 120.053 120.500 -0.023 0.000 2.081 68 R HA -0.186 4.154 4.340 0.000 0.000 0.235 68 R C 1.745 178.066 176.300 0.036 0.000 1.131 68 R CA 1.949 58.054 56.100 0.008 0.000 0.960 68 R CB -0.075 30.238 30.300 0.022 0.000 0.856 68 R HN 0.441 nan 8.270 nan 0.000 0.436 69 D N -0.301 120.126 120.400 0.045 0.000 2.202 69 D HA 0.048 4.688 4.640 0.000 0.000 0.214 69 D C 0.334 176.673 176.300 0.066 0.000 0.967 69 D CA 0.652 54.712 54.000 0.100 0.000 0.871 69 D CB 0.180 41.061 40.800 0.136 0.000 1.020 69 D HN 0.002 nan 8.370 nan 0.000 0.474 70 L N 0.658 121.886 121.223 0.008 0.000 2.399 70 L HA 0.340 4.680 4.340 0.000 0.000 0.266 70 L C 0.922 177.780 176.870 -0.019 0.000 1.114 70 L CA -0.240 54.596 54.840 -0.007 0.000 0.804 70 L CB 1.092 43.126 42.059 -0.042 0.000 1.146 70 L HN -0.127 nan 8.230 nan 0.000 0.451 71 Q N -0.252 119.535 119.800 -0.021 0.000 2.322 71 Q HA 0.065 4.405 4.340 0.000 0.000 0.250 71 Q C -0.238 175.737 176.000 -0.042 0.000 0.853 71 Q CA 0.015 55.802 55.803 -0.027 0.000 0.951 71 Q CB 0.555 29.285 28.738 -0.013 0.000 1.114 71 Q HN 0.567 nan 8.270 nan 0.000 0.523 72 D N -0.028 120.345 120.400 -0.045 0.000 2.346 72 D HA -0.005 4.635 4.640 0.000 0.000 0.260 72 D C 0.979 177.235 176.300 -0.073 0.000 1.252 72 D CA 0.085 54.055 54.000 -0.051 0.000 0.895 72 D CB 1.335 42.107 40.800 -0.047 0.000 1.097 72 D HN -0.017 nan 8.370 nan 0.000 0.489 73 V N 4.661 124.531 119.914 -0.073 0.000 2.332 73 V HA -0.273 3.847 4.120 0.000 0.000 0.248 73 V C 2.326 178.363 176.094 -0.097 0.000 1.055 73 V CA 1.524 63.767 62.300 -0.095 0.000 1.038 73 V CB -0.452 31.326 31.823 -0.077 0.000 0.651 73 V HN 0.465 nan 8.190 nan 0.000 0.450 74 K N -0.015 120.344 120.400 -0.068 0.000 2.009 74 K HA -0.134 4.186 4.320 0.000 0.000 0.210 74 K C 2.077 178.639 176.600 -0.063 0.000 1.049 74 K CA 1.352 57.605 56.287 -0.057 0.000 0.929 74 K CB -0.808 31.667 32.500 -0.041 0.000 0.714 74 K HN 0.229 nan 8.250 nan 0.000 0.440 75 L N 0.506 121.690 121.223 -0.065 0.000 2.042 75 L HA -0.153 4.187 4.340 0.000 0.000 0.210 75 L C 2.126 178.950 176.870 -0.077 0.000 1.076 75 L CA 1.516 56.319 54.840 -0.063 0.000 0.749 75 L CB -0.748 41.274 42.059 -0.062 0.000 0.893 75 L HN 0.070 nan 8.230 nan 0.000 0.432 76 V N 0.204 120.043 119.914 -0.125 0.000 2.287 76 V HA -0.313 3.807 4.120 0.000 0.000 0.248 76 V C 2.848 178.803 176.094 -0.232 0.000 1.053 76 V CA 1.758 63.927 62.300 -0.218 0.000 1.027 76 V CB -0.289 31.342 31.823 -0.320 0.000 0.646 76 V HN 0.479 nan 8.190 nan 0.000 0.447 77 R N -0.253 120.144 120.500 -0.172 0.000 2.088 77 R HA -0.240 4.100 4.340 0.000 0.000 0.232 77 R C 2.453 178.756 176.300 0.005 0.000 1.136 77 R CA 2.172 58.218 56.100 -0.090 0.000 0.926 77 R CB -0.579 29.684 30.300 -0.062 0.000 0.837 77 R HN 0.472 nan 8.270 nan 0.000 0.429 78 K N 1.005 121.402 120.400 -0.005 0.000 2.189 78 K HA -0.206 4.114 4.320 0.000 0.000 0.207 78 K C 2.067 178.700 176.600 0.057 0.000 1.046 78 K CA 1.365 57.663 56.287 0.019 0.000 0.928 78 K CB -0.175 32.324 32.500 -0.001 0.000 0.720 78 K HN 0.195 nan 8.250 nan 0.000 0.458 79 L N -0.044 121.225 121.223 0.076 0.000 1.973 79 L HA -0.140 4.200 4.340 0.000 0.000 0.208 79 L C 2.227 179.251 176.870 0.256 0.000 1.073 79 L CA 1.518 56.446 54.840 0.146 0.000 0.746 79 L CB -0.417 41.738 42.059 0.160 0.000 0.891 79 L HN 0.268 nan 8.230 nan 0.000 0.433 80 F N 0.437 120.365 119.950 -0.037 0.000 2.069 80 F HA -0.313 4.214 4.527 0.000 0.000 0.298 80 F C 2.440 178.226 175.800 -0.023 0.000 1.113 80 F CA 1.223 59.202 58.000 -0.034 0.000 1.214 80 F CB -0.190 38.788 39.000 -0.036 0.000 0.978 80 F HN 0.281 nan 8.300 nan 0.000 0.474 81 D N -0.369 120.143 120.400 0.187 0.000 2.137 81 D HA -0.085 4.555 4.640 0.000 0.000 0.202 81 D C 1.867 178.195 176.300 0.046 0.000 0.970 81 D CA 1.182 55.235 54.000 0.088 0.000 0.837 81 D CB -0.282 40.558 40.800 0.066 0.000 0.981 81 D HN 0.433 nan 8.370 nan 0.000 0.475 82 E N 0.162 120.390 120.200 0.047 0.000 2.083 82 E HA 0.032 4.382 4.350 0.000 0.000 0.193 82 E C 2.240 178.852 176.600 0.020 0.000 0.950 82 E CA -0.272 56.141 56.400 0.022 0.000 0.849 82 E CB 0.340 30.051 29.700 0.019 0.000 0.827 82 E HN -0.002 nan 8.360 nan 0.000 0.465 83 I N 2.287 122.889 120.570 0.054 0.000 2.039 83 I HA -0.318 3.852 4.170 0.000 0.000 0.233 83 I C 2.709 178.901 176.117 0.124 0.000 1.040 83 I CA 1.688 63.044 61.300 0.094 0.000 1.308 83 I CB -1.690 36.383 38.000 0.121 0.000 1.035 83 I HN 0.088 nan 8.210 nan 0.000 0.392 84 A N 1.754 124.644 122.820 0.117 0.000 1.894 84 A HA -0.231 4.089 4.320 0.000 0.000 0.220 84 A C 0.381 178.010 177.584 0.076 0.000 1.237 84 A CA 2.896 54.995 52.037 0.102 0.000 0.660 84 A CB -2.369 16.579 19.000 -0.086 0.000 0.835 84 A HN 0.335 nan 8.150 nan 0.000 0.461 85 P HA -0.227 nan 4.420 nan 0.000 0.217 85 P C 1.185 178.418 177.300 -0.112 0.000 1.162 85 P CA 1.924 64.994 63.100 -0.050 0.000 0.901 85 P CB -0.248 31.423 31.700 -0.048 0.000 0.793 86 R N -2.843 117.520 120.500 -0.228 0.000 2.388 86 R HA -0.175 4.165 4.340 0.000 0.000 0.233 86 R C 1.170 177.064 176.300 -0.677 0.000 1.156 86 R CA 1.225 57.056 56.100 -0.448 0.000 1.036 86 R CB -0.515 29.450 30.300 -0.558 0.000 0.847 86 R HN 0.396 nan 8.270 nan 0.000 0.483 87 Y N -2.202 118.121 120.300 0.039 0.000 2.844 87 Y HA 0.228 4.778 4.550 -0.000 0.000 0.130 87 Y C 1.767 177.683 175.900 0.027 0.000 0.874 87 Y CA -0.728 57.417 58.100 0.075 0.000 1.804 87 Y CB -0.371 38.226 38.460 0.229 0.000 1.191 87 Y HN -0.286 nan 8.280 nan 0.000 0.336 88 R N 0.161 120.785 120.500 0.207 0.000 4.074 88 R HA -0.273 4.067 4.340 0.000 0.000 0.379 88 R C 0.110 176.436 176.300 0.043 0.000 0.711 88 R CA 2.348 58.484 56.100 0.061 0.000 1.712 88 R CB -1.862 28.441 30.300 0.005 0.000 2.173 88 R HN 0.655 nan 8.270 nan 0.000 0.449 89 D N -0.161 120.270 120.400 0.052 0.000 2.379 89 D HA 0.079 4.719 4.640 0.000 0.000 0.208 89 D C 0.595 176.913 176.300 0.030 0.000 1.065 89 D CA -0.065 53.950 54.000 0.025 0.000 0.848 89 D CB 0.190 40.995 40.800 0.007 0.000 0.949 89 D HN 0.257 nan 8.370 nan 0.000 0.509 90 R N 1.530 122.071 120.500 0.067 0.000 2.312 90 R HA 0.158 4.498 4.340 0.000 0.000 0.311 90 R C -0.349 175.905 176.300 -0.077 0.000 1.004 90 R CA -0.318 55.782 56.100 0.000 0.000 0.902 90 R CB 0.744 31.078 30.300 0.057 0.000 1.073 90 R HN -0.195 nan 8.270 nan 0.000 0.457 91 Q N 3.071 122.802 119.800 -0.115 0.000 2.569 91 Q HA 0.223 4.563 4.340 0.000 0.000 0.226 91 Q C 0.143 176.030 176.000 -0.189 0.000 1.136 91 Q CA 0.094 55.850 55.803 -0.079 0.000 0.947 91 Q CB 1.460 30.184 28.738 -0.023 0.000 1.218 91 Q HN 1.011 nan 8.270 nan 0.000 0.547 92 G N 0.592 109.170 108.800 -0.371 0.000 2.860 92 G HA2 -0.060 3.900 3.960 0.000 0.000 0.553 92 G HA3 -0.060 3.900 3.960 0.000 0.000 0.553 92 G C 0.371 174.861 174.900 -0.683 0.000 1.439 92 G CA 0.016 44.867 45.100 -0.415 0.000 0.879 92 G HN 1.110 nan 8.290 nan 0.000 0.545 93 G N -1.741 106.858 108.800 -0.335 0.000 2.324 93 G HA2 -0.038 3.922 3.960 0.000 0.000 0.292 93 G HA3 -0.038 3.922 3.960 0.000 0.000 0.292 93 G C 0.441 175.176 174.900 -0.274 0.000 1.079 93 G CA 1.151 46.124 45.100 -0.212 0.000 1.026 93 G HN 1.857 nan 8.290 nan 0.000 0.506 94 Y N -0.503 119.697 120.300 -0.166 0.000 2.466 94 Y HA 0.376 4.926 4.550 0.000 0.000 0.272 94 Y C 1.723 177.535 175.900 -0.147 0.000 1.169 94 Y CA 0.365 58.280 58.100 -0.309 0.000 1.285 94 Y CB 0.368 38.395 38.460 -0.723 0.000 1.078 94 Y HN 0.244 nan 8.280 nan 0.000 0.523 95 T N 1.721 116.322 114.554 0.078 0.000 2.841 95 T HA 0.482 4.832 4.350 0.000 0.000 0.283 95 T C -0.759 173.967 174.700 0.043 0.000 1.000 95 T CA -0.790 61.347 62.100 0.060 0.000 0.977 95 T CB 1.720 70.620 68.868 0.053 0.000 0.979 95 T HN 0.079 nan 8.240 nan 0.000 0.446 96 R N 2.377 122.905 120.500 0.047 0.000 2.670 96 R HA 0.752 5.092 4.340 0.000 0.000 0.289 96 R C -1.688 174.632 176.300 0.034 0.000 0.965 96 R CA -0.616 55.506 56.100 0.036 0.000 0.899 96 R CB 1.269 31.592 30.300 0.039 0.000 1.173 96 R HN 0.440 nan 8.270 nan 0.000 0.456 97 V N 5.550 125.480 119.914 0.027 0.000 2.443 97 V HA 0.471 4.591 4.120 0.000 0.000 0.293 97 V C -0.622 175.485 176.094 0.021 0.000 1.021 97 V CA -0.795 61.520 62.300 0.025 0.000 0.848 97 V CB 1.527 33.363 31.823 0.021 0.000 0.998 97 V HN 0.613 nan 8.190 nan 0.000 0.424 98 L N 5.611 126.847 121.223 0.022 0.000 2.381 98 L HA 0.597 4.937 4.340 0.000 0.000 0.274 98 L C -0.139 176.742 176.870 0.018 0.000 0.988 98 L CA -0.869 53.982 54.840 0.019 0.000 0.824 98 L CB 2.314 44.384 42.059 0.019 0.000 1.263 98 L HN 0.564 nan 8.230 nan 0.000 0.410 99 K N 4.138 124.547 120.400 0.015 0.000 2.276 99 K HA 0.408 4.728 4.320 0.000 0.000 0.283 99 K C -0.634 175.974 176.600 0.013 0.000 1.044 99 K CA -0.563 55.733 56.287 0.014 0.000 0.944 99 K CB 1.384 33.891 32.500 0.012 0.000 1.012 99 K HN 0.309 nan 8.250 nan 0.000 0.472 100 L N 1.678 122.909 121.223 0.013 0.000 2.418 100 L HA 0.319 4.659 4.340 0.000 0.000 0.265 100 L C 0.679 177.554 176.870 0.010 0.000 1.143 100 L CA -0.431 54.416 54.840 0.011 0.000 0.809 100 L CB 0.775 42.840 42.059 0.011 0.000 1.124 100 L HN 0.826 nan 8.230 nan 0.000 0.456 101 A N 2.299 125.124 122.820 0.008 0.000 2.304 101 A HA 0.556 4.876 4.320 0.000 0.000 0.301 101 A C -0.248 177.340 177.584 0.006 0.000 1.132 101 A CA -0.186 51.855 52.037 0.007 0.000 0.819 101 A CB 0.339 19.343 19.000 0.006 0.000 1.094 101 A HN 0.838 nan 8.150 nan 0.000 0.492 102 E N -0.105 120.098 120.200 0.006 0.000 7.514 102 E HA -0.095 4.255 4.350 0.000 0.000 0.281 102 E C -0.872 175.732 176.600 0.006 0.000 0.789 102 E CA 0.074 56.477 56.400 0.005 0.000 1.498 102 E CB -0.214 29.489 29.700 0.005 0.000 0.911 102 E HN 0.844 nan 8.360 nan 0.000 0.262 103 R N 2.219 122.722 120.500 0.006 0.000 2.549 103 R HA 0.504 4.844 4.340 0.000 0.000 0.267 103 R C 0.158 176.461 176.300 0.006 0.000 1.045 103 R CA -0.839 55.265 56.100 0.006 0.000 1.115 103 R CB 0.675 30.978 30.300 0.005 0.000 1.121 103 R HN 0.276 nan 8.270 nan 0.000 0.543 104 R N 1.110 121.614 120.500 0.006 0.000 2.570 104 R HA 0.005 4.345 4.340 0.000 0.000 0.277 104 R C -0.058 176.244 176.300 0.004 0.000 1.039 104 R CA 0.324 56.428 56.100 0.005 0.000 1.065 104 R CB 0.343 30.646 30.300 0.006 0.000 0.964 104 R HN 0.315 nan 8.270 nan 0.000 0.428 105 R N 2.010 122.513 120.500 0.004 0.000 3.657 105 R HA 0.152 4.492 4.340 0.000 0.000 0.220 105 R C 0.658 176.960 176.300 0.003 0.000 1.548 105 R CA 0.065 56.167 56.100 0.003 0.000 1.465 105 R CB 0.679 30.981 30.300 0.002 0.000 1.330 105 R HN 0.959 nan 8.270 nan 0.000 0.707 106 G N 0.735 109.537 108.800 0.003 0.000 3.812 106 G HA2 -0.125 3.835 3.960 0.000 0.000 0.149 106 G HA3 -0.125 3.835 3.960 0.000 0.000 0.149 106 G C 0.266 175.167 174.900 0.002 0.000 1.225 106 G CA 0.059 45.160 45.100 0.003 0.000 0.812 106 G HN 0.537 nan 8.290 nan 0.000 0.753 107 D N -1.579 118.822 120.400 0.003 0.000 2.411 107 D HA 0.183 4.823 4.640 0.000 0.000 0.374 107 D C 1.391 177.692 176.300 0.002 0.000 1.187 107 D CA 0.884 54.885 54.000 0.002 0.000 0.928 107 D CB -0.724 40.078 40.800 0.002 0.000 1.402 107 D HN 1.257 nan 8.370 nan 0.000 0.478 108 G N 0.751 109.553 108.800 0.003 0.000 2.221 108 G HA2 -0.011 3.949 3.960 0.000 0.000 0.265 108 G HA3 -0.011 3.949 3.960 0.000 0.000 0.265 108 G C 0.525 175.428 174.900 0.004 0.000 1.041 108 G CA 0.299 45.401 45.100 0.003 0.000 0.807 108 G HN 1.017 nan 8.290 nan 0.000 0.502 109 A N 0.869 123.693 122.820 0.006 0.000 2.409 109 A HA 0.669 4.989 4.320 0.000 0.000 0.262 109 A C -1.202 176.387 177.584 0.009 0.000 1.113 109 A CA -0.921 51.121 52.037 0.007 0.000 0.790 109 A CB 0.608 19.614 19.000 0.009 0.000 1.046 109 A HN 0.298 nan 8.150 nan 0.000 0.496 110 P HA 0.287 nan 4.420 nan 0.000 0.282 110 P C -0.583 176.725 177.300 0.013 0.000 1.274 110 P CA 0.134 63.240 63.100 0.010 0.000 0.770 110 P CB 0.775 32.480 31.700 0.009 0.000 0.867 111 L N 2.709 123.940 121.223 0.013 0.000 2.400 111 L HA 0.856 5.196 4.340 0.000 0.000 0.264 111 L C 0.677 177.557 176.870 0.017 0.000 1.061 111 L CA -0.852 53.998 54.840 0.016 0.000 0.799 111 L CB 1.268 43.336 42.059 0.015 0.000 1.240 111 L HN 0.448 nan 8.230 nan 0.000 0.461 112 A N 1.102 123.934 122.820 0.020 0.000 2.599 112 A HA 0.739 5.059 4.320 0.000 0.000 0.290 112 A C -1.469 176.131 177.584 0.025 0.000 1.101 112 A CA -0.558 51.492 52.037 0.021 0.000 0.674 112 A CB 1.968 20.981 19.000 0.021 0.000 1.277 112 A HN 0.679 nan 8.150 nan 0.000 0.419 113 L N -0.851 120.388 121.223 0.026 0.000 2.370 113 L HA 0.973 5.313 4.340 0.000 0.000 0.266 113 L C -1.613 175.279 176.870 0.036 0.000 1.002 113 L CA -1.003 53.856 54.840 0.032 0.000 0.818 113 L CB 1.924 44.001 42.059 0.029 0.000 1.325 113 L HN 0.418 nan 8.230 nan 0.000 0.418 114 V N 2.379 122.320 119.914 0.044 0.000 2.409 114 V HA 0.461 4.581 4.120 0.000 0.000 0.291 114 V C -0.236 175.892 176.094 0.056 0.000 1.020 114 V CA -0.247 62.081 62.300 0.048 0.000 0.848 114 V CB 1.629 33.483 31.823 0.051 0.000 0.990 114 V HN 0.916 nan 8.190 nan 0.000 0.430 115 E N 2.696 122.930 120.200 0.057 0.000 2.249 115 E HA 0.518 4.868 4.350 0.000 0.000 0.263 115 E C 0.089 176.737 176.600 0.080 0.000 0.950 115 E CA -0.721 55.719 56.400 0.067 0.000 0.827 115 E CB 1.998 31.734 29.700 0.061 0.000 1.220 115 E HN 0.591 nan 8.360 nan 0.000 0.411 116 L N 2.465 123.749 121.223 0.102 0.000 2.629 116 L HA 0.206 4.546 4.340 0.000 0.000 0.230 116 L C -0.687 176.310 176.870 0.212 0.000 1.151 116 L CA -0.079 54.845 54.840 0.140 0.000 0.924 116 L CB 0.380 42.532 42.059 0.153 0.000 1.137 116 L HN 0.399 nan 8.230 nan 0.000 0.457 117 V N 0.383 120.393 119.914 0.160 0.000 3.656 117 V HA -0.284 3.836 4.120 0.000 0.000 0.521 117 V C -0.220 175.993 176.094 0.199 0.000 0.682 117 V CA 1.214 63.619 62.300 0.175 0.000 2.078 117 V CB -0.264 31.675 31.823 0.195 0.000 2.490 117 V HN 0.735 nan 8.190 nan 0.000 0.514 118 E N 0.000 120.268 120.200 0.113 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.432 56.400 0.054 0.000 0.976 118 E CB 0.000 29.715 29.700 0.025 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440