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 2gbt_1_D DATA FIRST_RESID 2 DATA SEQUENCE TKAVAVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGcTSAG PHFNPXXXXX XXXXXXERHV GDLGNVTADK DGVADVSIED DATA SEQUENCE SVISLSGDHA IIGRTLVVHE KADXXXXXXX XXXXXXXXXX SRLAcGVIGI DATA SEQUENCE AQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.758 174.700 0.096 0.000 1.109 2 T CA 0.000 62.139 62.100 0.066 0.000 1.349 2 T CB 0.000 68.906 68.868 0.064 0.000 0.612 3 K N 0.979 121.431 120.400 0.086 0.000 2.371 3 K HA 0.898 5.219 4.320 0.002 0.000 0.251 3 K C -1.044 175.600 176.600 0.074 0.000 0.934 3 K CA -0.580 55.773 56.287 0.110 0.000 0.798 3 K CB 2.548 35.116 32.500 0.112 0.000 1.204 3 K HN 0.413 nan 8.250 nan 0.000 0.427 4 A N 1.275 124.157 122.820 0.104 0.000 2.532 4 A HA 0.849 5.170 4.320 0.002 0.000 0.290 4 A C -1.648 176.027 177.584 0.151 0.000 1.143 4 A CA -0.748 51.329 52.037 0.066 0.000 0.728 4 A CB 2.055 21.012 19.000 -0.071 0.000 1.317 4 A HN 0.408 nan 8.150 nan 0.000 0.414 5 V N -0.772 119.209 119.914 0.112 0.000 3.012 5 V HA 0.806 4.927 4.120 0.002 0.000 0.307 5 V C -0.915 175.248 176.094 0.115 0.000 1.166 5 V CA 0.208 62.574 62.300 0.110 0.000 0.974 5 V CB 1.957 33.782 31.823 0.003 0.000 1.040 5 V HN 2.083 nan 8.190 nan 0.000 0.428 6 A N 4.910 127.816 122.820 0.144 0.000 2.356 6 A HA 0.834 5.156 4.320 0.002 0.000 0.310 6 A C -1.238 176.373 177.584 0.046 0.000 1.075 6 A CA -0.515 51.582 52.037 0.101 0.000 0.746 6 A CB 1.882 20.986 19.000 0.173 0.000 1.221 6 A HN 1.038 nan 8.150 nan 0.000 0.443 7 V N 4.001 123.929 119.914 0.024 0.000 2.350 7 V HA 0.291 4.412 4.120 0.002 0.000 0.276 7 V C -0.153 175.949 176.094 0.014 0.000 1.028 7 V CA -0.160 62.145 62.300 0.010 0.000 0.860 7 V CB 0.876 32.699 31.823 0.000 0.000 0.990 7 V HN 0.733 nan 8.190 nan 0.000 0.453 8 L N 6.322 127.556 121.223 0.018 0.000 2.276 8 L HA 0.591 4.932 4.340 0.002 0.000 0.286 8 L C 0.134 177.004 176.870 0.001 0.000 1.061 8 L CA -0.181 54.670 54.840 0.019 0.000 0.807 8 L CB 0.755 42.840 42.059 0.043 0.000 1.177 8 L HN 0.568 nan 8.230 nan 0.000 0.429 9 K N 1.885 122.281 120.400 -0.007 0.000 2.512 9 K HA 0.815 5.137 4.320 0.002 0.000 0.263 9 K C -0.400 176.186 176.600 -0.022 0.000 0.966 9 K CA -0.785 55.493 56.287 -0.014 0.000 0.851 9 K CB 2.822 35.315 32.500 -0.013 0.000 1.395 9 K HN 0.713 nan 8.250 nan 0.000 0.440 10 G N -0.081 108.704 108.800 -0.024 0.000 2.815 10 G HA2 0.160 4.121 3.960 0.002 0.000 0.305 10 G HA3 0.160 4.121 3.960 0.002 0.000 0.305 10 G C -0.711 174.175 174.900 -0.023 0.000 1.277 10 G CA -0.396 44.686 45.100 -0.029 0.000 0.795 10 G HN 0.476 nan 8.290 nan 0.000 0.528 11 D N -0.317 120.069 120.400 -0.023 0.000 2.347 11 D HA 0.179 4.820 4.640 0.002 0.000 0.213 11 D C 1.435 177.726 176.300 -0.014 0.000 0.985 11 D CA 1.036 55.026 54.000 -0.017 0.000 0.879 11 D CB 0.594 41.385 40.800 -0.016 0.000 0.919 11 D HN 0.441 nan 8.370 nan 0.000 0.526 12 G N 0.769 109.559 108.800 -0.017 0.000 3.008 12 G HA2 0.332 4.293 3.960 0.002 0.000 0.181 12 G HA3 0.332 4.293 3.960 0.002 0.000 0.181 12 G C -1.703 173.187 174.900 -0.017 0.000 1.309 12 G CA -0.507 44.584 45.100 -0.014 0.000 1.009 12 G HN -0.092 nan 8.290 nan 0.000 0.584 13 P HA 0.167 nan 4.420 nan 0.000 0.255 13 P C 0.097 177.381 177.300 -0.027 0.000 1.248 13 P CA -0.012 63.077 63.100 -0.019 0.000 0.807 13 P CB 0.320 32.011 31.700 -0.015 0.000 1.150 14 V N 2.999 122.891 119.914 -0.036 0.000 2.470 14 V HA 0.137 4.258 4.120 0.002 0.000 0.276 14 V C 0.544 176.616 176.094 -0.036 0.000 1.040 14 V CA 0.284 62.554 62.300 -0.049 0.000 1.008 14 V CB -0.004 31.776 31.823 -0.072 0.000 0.990 14 V HN 0.310 nan 8.190 nan 0.000 0.477 15 Q N 4.073 123.853 119.800 -0.032 0.000 2.435 15 Q HA 0.860 5.201 4.340 0.002 0.000 0.282 15 Q C -0.521 175.467 176.000 -0.020 0.000 1.020 15 Q CA -0.835 54.955 55.803 -0.021 0.000 0.820 15 Q CB 2.826 31.554 28.738 -0.017 0.000 1.436 15 Q HN 0.771 nan 8.270 nan 0.000 0.395 16 G N 0.607 109.400 108.800 -0.012 0.000 2.441 16 G HA2 0.544 4.505 3.960 0.002 0.000 0.294 16 G HA3 0.544 4.505 3.960 0.002 0.000 0.294 16 G C -1.830 173.063 174.900 -0.013 0.000 1.393 16 G CA -0.863 44.228 45.100 -0.015 0.000 0.796 16 G HN 0.564 nan 8.290 nan 0.000 0.494 17 I N 0.719 121.270 120.570 -0.031 0.000 2.499 17 I HA 0.466 4.638 4.170 0.002 0.000 0.288 17 I C -0.897 175.157 176.117 -0.104 0.000 1.048 17 I CA -0.826 60.443 61.300 -0.053 0.000 1.062 17 I CB 2.080 40.044 38.000 -0.060 0.000 1.238 17 I HN 0.165 nan 8.210 nan 0.000 0.426 18 I N 5.471 125.969 120.570 -0.120 0.000 2.466 18 I HA 0.391 4.562 4.170 0.002 0.000 0.289 18 I C -0.556 175.305 176.117 -0.425 0.000 1.026 18 I CA -0.627 60.518 61.300 -0.258 0.000 1.078 18 I CB 1.764 39.692 38.000 -0.120 0.000 1.249 18 I HN 0.549 nan 8.210 nan 0.000 0.429 19 N N 5.619 123.832 118.700 -0.812 0.000 2.417 19 N HA 0.607 5.348 4.740 0.002 0.000 0.300 19 N C -1.285 173.602 175.510 -1.038 0.000 1.102 19 N CA -0.300 52.175 53.050 -0.959 0.000 0.886 19 N CB 2.316 39.807 38.487 -1.660 0.000 1.203 19 N HN 0.233 nan 8.380 nan 0.000 0.496 20 F N 0.194 119.911 119.950 -0.388 0.000 2.540 20 F HA 0.372 4.898 4.527 -0.001 0.000 0.317 20 F C 0.399 176.243 175.800 0.074 0.000 1.104 20 F CA -0.731 57.220 58.000 -0.083 0.000 0.913 20 F CB 2.086 41.064 39.000 -0.037 0.000 1.170 20 F HN 0.328 nan 8.300 nan 0.000 0.450 21 E N 2.278 122.743 120.200 0.441 0.000 2.290 21 E HA 0.309 4.660 4.350 0.002 0.000 0.274 21 E C -1.762 174.990 176.600 0.254 0.000 0.889 21 E CA -0.713 55.904 56.400 0.362 0.000 0.760 21 E CB 2.005 31.983 29.700 0.464 0.000 1.206 21 E HN 0.719 nan 8.360 nan 0.000 0.419 22 Q N 4.359 124.264 119.800 0.175 0.000 2.337 22 Q HA 0.261 4.602 4.340 0.002 0.000 0.264 22 Q C -0.070 175.983 176.000 0.089 0.000 1.007 22 Q CA -0.358 55.520 55.803 0.124 0.000 0.727 22 Q CB 1.125 29.927 28.738 0.107 0.000 1.256 22 Q HN 0.553 nan 8.270 nan 0.000 0.467 23 K N 1.621 122.065 120.400 0.073 0.000 2.097 23 K HA -0.125 4.196 4.320 0.002 0.000 0.206 23 K C 0.024 176.649 176.600 0.040 0.000 1.049 23 K CA 1.437 57.755 56.287 0.051 0.000 0.933 23 K CB 0.260 32.782 32.500 0.036 0.000 0.717 23 K HN 0.646 nan 8.250 nan 0.000 0.442 24 E N -1.510 118.713 120.200 0.039 0.000 2.408 24 E HA 0.209 4.560 4.350 0.002 0.000 0.275 24 E C 0.044 176.661 176.600 0.028 0.000 0.935 24 E CA -0.572 55.845 56.400 0.029 0.000 0.775 24 E CB 1.680 31.392 29.700 0.021 0.000 1.277 24 E HN -0.195 nan 8.360 nan 0.000 0.455 25 S N 1.742 117.454 115.700 0.020 0.000 2.380 25 S HA -0.251 4.220 4.470 0.002 0.000 0.229 25 S C 0.786 175.396 174.600 0.015 0.000 1.050 25 S CA 2.340 60.550 58.200 0.017 0.000 1.100 25 S CB -0.702 62.504 63.200 0.008 0.000 0.984 25 S HN 0.650 nan 8.310 nan 0.000 0.434 26 N N 0.567 119.272 118.700 0.008 0.000 2.279 26 N HA 0.329 5.070 4.740 0.002 0.000 0.226 26 N C 0.170 175.689 175.510 0.014 0.000 1.126 26 N CA -0.057 52.994 53.050 0.002 0.000 0.846 26 N CB 0.858 39.336 38.487 -0.016 0.000 1.050 26 N HN 0.380 nan 8.380 nan 0.000 0.502 27 G N 1.047 109.863 108.800 0.027 0.000 2.535 27 G HA2 0.380 4.341 3.960 0.002 0.000 0.303 27 G HA3 0.380 4.341 3.960 0.002 0.000 0.303 27 G C -2.570 172.359 174.900 0.049 0.000 1.237 27 G CA -1.166 43.953 45.100 0.033 0.000 0.986 27 G HN -0.091 nan 8.290 nan 0.000 0.494 28 P HA 0.239 nan 4.420 nan 0.000 0.269 28 P C -0.519 176.837 177.300 0.092 0.000 1.215 28 P CA -0.301 62.838 63.100 0.066 0.000 0.780 28 P CB 1.028 32.759 31.700 0.052 0.000 0.898 29 V N 3.469 123.456 119.914 0.122 0.000 2.398 29 V HA 0.254 4.375 4.120 0.002 0.000 0.286 29 V C 0.411 176.621 176.094 0.194 0.000 1.026 29 V CA -0.586 61.821 62.300 0.177 0.000 0.868 29 V CB 1.130 33.086 31.823 0.220 0.000 0.982 29 V HN 0.413 nan 8.190 nan 0.000 0.443 30 K N 3.409 123.946 120.400 0.228 0.000 2.234 30 K HA 0.628 4.949 4.320 0.002 0.000 0.282 30 K C -0.990 175.830 176.600 0.367 0.000 1.039 30 K CA -0.418 56.022 56.287 0.255 0.000 0.928 30 K CB 1.720 34.333 32.500 0.188 0.000 1.039 30 K HN 0.465 nan 8.250 nan 0.000 0.470 31 V N 4.045 124.116 119.914 0.262 0.000 2.407 31 V HA 0.504 4.625 4.120 0.002 0.000 0.291 31 V C -1.032 175.180 176.094 0.197 0.000 1.018 31 V CA -0.824 61.488 62.300 0.020 0.000 0.842 31 V CB 0.330 32.107 31.823 -0.077 0.000 0.996 31 V HN 0.936 nan 8.190 nan 0.000 0.426 32 W N 3.591 124.780 121.300 -0.185 0.000 3.213 32 W HA 0.937 5.597 4.660 -0.001 0.000 0.318 32 W C -0.161 176.293 176.519 -0.108 0.000 1.248 32 W CA -0.101 57.176 57.345 -0.113 0.000 1.187 32 W CB 1.364 30.780 29.460 -0.073 0.000 1.403 32 W HN 0.979 nan 8.180 nan 0.000 0.556 33 G N 0.550 109.343 108.800 -0.012 0.000 2.367 33 G HA2 0.471 4.432 3.960 0.002 0.000 0.272 33 G HA3 0.471 4.432 3.960 0.002 0.000 0.272 33 G C -1.623 173.260 174.900 -0.030 0.000 1.271 33 G CA -0.575 44.467 45.100 -0.098 0.000 0.893 33 G HN 0.865 nan 8.290 nan 0.000 0.485 34 S N -0.585 115.086 115.700 -0.049 0.000 2.547 34 S HA 0.764 5.235 4.470 0.002 0.000 0.281 34 S C -0.742 173.828 174.600 -0.049 0.000 1.118 34 S CA -0.484 57.693 58.200 -0.039 0.000 0.947 34 S CB 1.500 64.691 63.200 -0.015 0.000 1.053 34 S HN 0.659 nan 8.310 nan 0.000 0.482 35 I N 2.941 123.475 120.570 -0.060 0.000 2.545 35 I HA 0.501 4.672 4.170 0.002 0.000 0.292 35 I C -0.259 175.826 176.117 -0.052 0.000 1.040 35 I CA -0.810 60.455 61.300 -0.058 0.000 1.068 35 I CB 2.077 40.028 38.000 -0.082 0.000 1.251 35 I HN 0.593 nan 8.210 nan 0.000 0.424 36 K N 2.759 123.133 120.400 -0.044 0.000 2.346 36 K HA 0.829 5.150 4.320 0.002 0.000 0.238 36 K C 0.550 177.123 176.600 -0.045 0.000 1.039 36 K CA -0.418 55.846 56.287 -0.038 0.000 0.861 36 K CB 1.941 34.427 32.500 -0.024 0.000 1.278 36 K HN 0.745 nan 8.250 nan 0.000 0.460 37 G N 0.056 108.834 108.800 -0.036 0.000 2.159 37 G HA2 -0.218 3.743 3.960 0.002 0.000 0.256 37 G HA3 -0.218 3.743 3.960 0.002 0.000 0.256 37 G C -0.247 174.623 174.900 -0.050 0.000 0.977 37 G CA 0.267 45.346 45.100 -0.035 0.000 0.652 37 G HN 0.357 nan 8.290 nan 0.000 0.531 38 L N 1.642 122.825 121.223 -0.067 0.000 2.357 38 L HA 0.557 4.898 4.340 0.002 0.000 0.273 38 L C 1.497 178.382 176.870 0.025 0.000 1.080 38 L CA -0.324 54.453 54.840 -0.106 0.000 0.803 38 L CB 1.152 43.083 42.059 -0.213 0.000 1.174 38 L HN 0.336 nan 8.230 nan 0.000 0.443 39 T N -1.394 113.226 114.554 0.111 0.000 2.926 39 T HA 0.076 4.427 4.350 0.002 0.000 0.307 39 T C 0.059 174.900 174.700 0.234 0.000 1.059 39 T CA -0.726 61.475 62.100 0.168 0.000 1.122 39 T CB 0.821 69.795 68.868 0.176 0.000 0.972 39 T HN 0.622 nan 8.240 nan 0.000 0.545 40 E N 1.089 121.357 120.200 0.113 0.000 2.452 40 E HA 0.395 4.746 4.350 0.002 0.000 0.261 40 E C 0.846 177.468 176.600 0.036 0.000 0.987 40 E CA 0.916 57.360 56.400 0.074 0.000 0.926 40 E CB -0.439 29.283 29.700 0.036 0.000 0.934 40 E HN 1.114 nan 8.360 nan 0.000 0.452 41 G N 2.503 111.310 108.800 0.011 0.000 2.352 41 G HA2 -0.154 3.808 3.960 0.002 0.000 0.324 41 G HA3 -0.154 3.808 3.960 0.002 0.000 0.324 41 G C -1.032 173.780 174.900 -0.146 0.000 1.249 41 G CA -0.616 44.439 45.100 -0.074 0.000 1.053 41 G HN 0.541 nan 8.290 nan 0.000 0.492 42 L N 1.370 122.466 121.223 -0.212 0.000 2.350 42 L HA 0.577 4.918 4.340 0.002 0.000 0.275 42 L C 0.044 176.684 176.870 -0.384 0.000 1.099 42 L CA -0.671 54.061 54.840 -0.180 0.000 0.808 42 L CB 1.092 43.097 42.059 -0.090 0.000 1.149 42 L HN 0.548 nan 8.230 nan 0.000 0.442 43 H N 1.774 120.870 119.070 0.044 0.000 2.782 43 H HA 0.222 4.779 4.556 0.001 0.000 0.347 43 H C 0.021 175.441 175.328 0.153 0.000 1.038 43 H CA -0.688 55.420 56.048 0.100 0.000 1.255 43 H CB 1.945 31.756 29.762 0.082 0.000 1.623 43 H HN 0.757 nan 8.280 nan 0.000 0.525 44 G N 1.731 110.727 108.800 0.326 0.000 2.391 44 G HA2 0.132 4.093 3.960 0.002 0.000 0.234 44 G HA3 0.132 4.093 3.960 0.002 0.000 0.234 44 G C -0.898 174.307 174.900 0.507 0.000 1.284 44 G CA 0.177 45.479 45.100 0.337 0.000 0.873 44 G HN 0.373 nan 8.290 nan 0.000 0.549 45 F N 3.223 123.193 119.950 0.033 0.000 2.659 45 F HA 0.408 4.935 4.527 -0.000 0.000 0.342 45 F C -0.410 175.296 175.800 -0.156 0.000 1.168 45 F CA -0.986 57.045 58.000 0.051 0.000 1.003 45 F CB 1.045 40.048 39.000 0.004 0.000 1.267 45 F HN 0.488 nan 8.300 nan 0.000 0.463 46 H N 4.043 123.180 119.070 0.113 0.000 2.851 46 H HA 0.496 5.053 4.556 0.001 0.000 0.372 46 H C -1.063 174.347 175.328 0.137 0.000 1.158 46 H CA -0.828 55.279 56.048 0.099 0.000 1.159 46 H CB 2.626 32.485 29.762 0.162 0.000 1.757 46 H HN 0.187 nan 8.280 nan 0.000 0.546 47 V N 3.992 124.035 119.914 0.216 0.000 2.461 47 V HA 0.112 4.233 4.120 0.002 0.000 0.275 47 V C 0.549 176.797 176.094 0.257 0.000 1.047 47 V CA -0.252 62.166 62.300 0.197 0.000 0.955 47 V CB 0.444 32.323 31.823 0.093 0.000 0.988 47 V HN 0.644 nan 8.190 nan 0.000 0.471 48 H N 2.612 121.756 119.070 0.123 0.000 2.595 48 H HA 0.275 4.833 4.556 0.003 0.000 0.346 48 H C 0.761 176.048 175.328 -0.067 0.000 1.181 48 H CA -0.539 55.562 56.048 0.088 0.000 1.242 48 H CB 2.410 32.225 29.762 0.089 0.000 1.652 48 H HN 0.736 nan 8.280 nan 0.000 0.548 49 E N 1.621 121.769 120.200 -0.087 0.000 2.106 49 E HA -0.079 4.272 4.350 0.002 0.000 0.192 49 E C -0.462 175.821 176.600 -0.528 0.000 0.984 49 E CA 0.945 57.104 56.400 -0.403 0.000 0.806 49 E CB 0.308 29.567 29.700 -0.735 0.000 0.750 49 E HN 0.226 nan 8.360 nan 0.000 0.458 50 F N -0.684 119.282 119.950 0.027 0.000 2.443 50 F HA 0.417 4.946 4.527 0.004 0.000 0.335 50 F C 0.958 176.741 175.800 -0.028 0.000 1.104 50 F CA -0.863 57.130 58.000 -0.011 0.000 1.013 50 F CB 1.792 40.796 39.000 0.007 0.000 1.136 50 F HN -0.160 nan 8.300 nan 0.000 0.470 51 G N 1.219 110.103 108.800 0.140 0.000 3.581 51 G HA2 0.090 4.051 3.960 0.002 0.000 0.255 51 G HA3 0.090 4.051 3.960 0.002 0.000 0.255 51 G C -0.753 174.179 174.900 0.055 0.000 1.121 51 G CA -0.111 45.020 45.100 0.052 0.000 1.739 51 G HN 0.493 nan 8.290 nan 0.000 0.646 52 D N 0.324 120.774 120.400 0.083 0.000 2.440 52 D HA 0.131 4.772 4.640 0.002 0.000 0.239 52 D C 0.059 176.372 176.300 0.022 0.000 1.084 52 D CA -0.692 53.331 54.000 0.037 0.000 0.843 52 D CB 1.163 41.974 40.800 0.018 0.000 1.097 52 D HN 0.078 nan 8.370 nan 0.000 0.531 53 N N 1.970 120.671 118.700 0.002 0.000 2.273 53 N HA -0.020 4.721 4.740 0.002 0.000 0.231 53 N C 1.255 176.757 175.510 -0.013 0.000 1.134 53 N CA 0.214 53.260 53.050 -0.007 0.000 0.856 53 N CB 0.343 38.824 38.487 -0.010 0.000 1.068 53 N HN 0.371 nan 8.380 nan 0.000 0.510 54 T N -3.566 110.978 114.554 -0.016 0.000 2.867 54 T HA 0.026 4.377 4.350 0.002 0.000 0.268 54 T C 1.087 175.776 174.700 -0.019 0.000 1.057 54 T CA 0.865 62.953 62.100 -0.020 0.000 1.136 54 T CB -0.070 68.782 68.868 -0.027 0.000 0.874 54 T HN 0.140 nan 8.240 nan 0.000 0.466 55 A N 0.719 123.528 122.820 -0.018 0.000 3.041 55 A HA 0.747 5.068 4.320 0.002 0.000 0.307 55 A C 1.232 178.805 177.584 -0.018 0.000 1.116 55 A CA -0.058 51.969 52.037 -0.017 0.000 1.001 55 A CB -0.885 18.106 19.000 -0.016 0.000 1.112 55 A HN 1.074 nan 8.150 nan 0.000 0.556 56 G N -0.484 108.304 108.800 -0.020 0.000 2.566 56 G HA2 -0.356 3.605 3.960 0.002 0.000 0.280 56 G HA3 -0.356 3.605 3.960 0.002 0.000 0.280 56 G C 1.079 175.959 174.900 -0.034 0.000 1.225 56 G CA 0.236 45.320 45.100 -0.026 0.000 0.966 56 G HN 0.886 nan 8.290 nan 0.000 0.560 57 c N 0.576 119.144 118.600 -0.053 0.000 2.500 57 c HA 0.203 4.774 4.570 0.002 0.000 0.273 57 c C 3.082 177.123 174.090 -0.081 0.000 1.428 57 c CA 1.603 57.880 56.329 -0.087 0.000 1.766 57 c CB -1.482 40.949 42.510 -0.131 0.000 1.817 57 c HN 0.814 nan 8.230 nan 0.000 0.543 58 T N 1.578 116.105 114.554 -0.045 0.000 2.788 58 T HA -0.145 4.206 4.350 0.002 0.000 0.268 58 T C 1.905 176.614 174.700 0.015 0.000 1.044 58 T CA 2.031 64.120 62.100 -0.018 0.000 1.139 58 T CB -0.310 68.552 68.868 -0.010 0.000 0.867 58 T HN 0.759 nan 8.240 nan 0.000 0.454 59 S N 1.392 117.102 115.700 0.015 0.000 2.561 59 S HA 0.299 4.770 4.470 0.002 0.000 0.225 59 S C 2.218 176.891 174.600 0.120 0.000 0.977 59 S CA 0.421 58.646 58.200 0.041 0.000 0.926 59 S CB -0.336 62.866 63.200 0.003 0.000 0.769 59 S HN 0.479 nan 8.310 nan 0.000 0.533 60 A N 1.712 124.593 122.820 0.103 0.000 2.070 60 A HA 0.428 4.750 4.320 0.002 0.000 0.220 60 A C 1.689 179.450 177.584 0.294 0.000 1.159 60 A CA 0.958 53.096 52.037 0.168 0.000 0.656 60 A CB -1.397 17.618 19.000 0.025 0.000 0.800 60 A HN 1.455 nan 8.150 nan 0.000 0.453 61 G N -1.065 107.902 108.800 0.279 0.000 2.593 61 G HA2 -0.170 3.791 3.960 0.002 0.000 0.237 61 G HA3 -0.170 3.791 3.960 0.002 0.000 0.237 61 G C -2.456 172.589 174.900 0.242 0.000 1.312 61 G CA -0.160 45.124 45.100 0.307 0.000 0.896 61 G HN 0.559 nan 8.290 nan 0.000 0.574 62 P HA 0.268 nan 4.420 nan 0.000 0.277 62 P C 0.018 177.206 177.300 -0.187 0.000 1.271 62 P CA -0.325 62.741 63.100 -0.057 0.000 0.795 62 P CB 0.188 31.820 31.700 -0.113 0.000 1.101 63 H N -0.894 117.851 119.070 -0.541 0.000 3.115 63 H HA -0.061 4.497 4.556 0.004 0.000 0.324 63 H C 0.140 175.226 175.328 -0.403 0.000 1.007 63 H CA -0.474 55.070 56.048 -0.840 0.000 1.385 63 H CB -0.156 28.771 29.762 -1.392 0.000 1.351 63 H HN 0.293 nan 8.280 nan 0.000 0.592 64 F N 3.283 123.131 119.950 -0.171 0.000 2.504 64 F HA 0.084 4.613 4.527 0.003 0.000 0.369 64 F C -0.166 175.651 175.800 0.028 0.000 1.082 64 F CA -0.606 57.350 58.000 -0.072 0.000 1.216 64 F CB 0.124 39.103 39.000 -0.036 0.000 1.108 64 F HN 0.469 nan 8.300 nan 0.000 0.554 65 N N 7.125 125.537 118.700 -0.480 0.000 2.710 65 N HA 0.323 5.064 4.740 0.002 0.000 0.244 65 N C -2.648 172.565 175.510 -0.495 0.000 1.321 65 N CA -1.097 51.670 53.050 -0.471 0.000 0.758 65 N CB 0.849 39.215 38.487 -0.201 0.000 1.284 65 N HN 0.371 nan 8.380 nan 0.000 0.530 79 R N 1.128 121.615 120.500 -0.022 0.000 2.832 79 R HA 0.430 4.771 4.340 0.002 0.000 0.271 79 R C -0.568 175.698 176.300 -0.056 0.000 0.996 79 R CA -0.746 55.338 56.100 -0.026 0.000 0.977 79 R CB 1.187 31.446 30.300 -0.067 0.000 1.168 79 R HN 0.159 nan 8.270 nan 0.000 0.482 80 H N -1.001 118.021 119.070 -0.079 0.000 2.757 80 H HA 0.026 4.585 4.556 0.005 0.000 0.370 80 H C 0.765 175.996 175.328 -0.161 0.000 1.172 80 H CA -0.570 55.397 56.048 -0.135 0.000 1.426 80 H CB 0.619 30.311 29.762 -0.116 0.000 1.438 80 H HN 0.220 nan 8.280 nan 0.000 0.612 81 V N 2.508 122.217 119.914 -0.342 0.000 2.332 81 V HA -0.191 3.930 4.120 0.002 0.000 0.248 81 V C 2.456 178.358 176.094 -0.320 0.000 1.055 81 V CA 2.334 64.402 62.300 -0.387 0.000 1.038 81 V CB -1.017 30.444 31.823 -0.602 0.000 0.651 81 V HN 1.075 nan 8.190 nan 0.000 0.450 82 G N -0.613 108.033 108.800 -0.257 0.000 2.956 82 G HA2 -0.106 3.855 3.960 0.002 0.000 0.207 82 G HA3 -0.106 3.855 3.960 0.002 0.000 0.207 82 G C 0.406 175.072 174.900 -0.389 0.000 1.162 82 G CA 0.016 45.053 45.100 -0.104 0.000 0.796 82 G HN 0.456 nan 8.290 nan 0.000 0.527 83 D N 0.767 120.628 120.400 -0.898 0.000 2.374 83 D HA 0.149 4.790 4.640 0.002 0.000 0.240 83 D C 0.947 177.070 176.300 -0.296 0.000 1.229 83 D CA -0.204 53.485 54.000 -0.519 0.000 0.895 83 D CB 0.539 41.079 40.800 -0.435 0.000 1.046 83 D HN 0.094 nan 8.370 nan 0.000 0.498 84 L N 3.331 124.392 121.223 -0.270 0.000 2.872 84 L HA 0.302 4.643 4.340 0.002 0.000 0.245 84 L C 1.570 178.446 176.870 0.009 0.000 1.211 84 L CA -0.209 54.590 54.840 -0.068 0.000 1.013 84 L CB -0.208 41.857 42.059 0.009 0.000 1.326 84 L HN 0.619 nan 8.230 nan 0.000 0.525 85 G N 0.976 109.714 108.800 -0.103 0.000 2.527 85 G HA2 -0.259 3.702 3.960 0.002 0.000 0.268 85 G HA3 -0.259 3.702 3.960 0.002 0.000 0.268 85 G C -0.214 174.691 174.900 0.008 0.000 1.175 85 G CA -0.331 44.746 45.100 -0.038 0.000 0.962 85 G HN 0.325 nan 8.290 nan 0.000 0.560 86 N N -0.187 118.537 118.700 0.040 0.000 2.402 86 N HA 0.638 5.379 4.740 0.002 0.000 0.294 86 N C 0.041 175.534 175.510 -0.028 0.000 1.203 86 N CA 0.213 53.294 53.050 0.052 0.000 0.838 86 N CB 2.224 40.728 38.487 0.029 0.000 1.306 86 N HN 1.267 nan 8.380 nan 0.000 0.510 87 V N -1.874 117.983 119.914 -0.094 0.000 2.850 87 V HA 0.736 4.857 4.120 0.002 0.000 0.315 87 V C -0.088 175.980 176.094 -0.043 0.000 1.064 87 V CA -0.417 61.766 62.300 -0.196 0.000 0.979 87 V CB 1.555 33.098 31.823 -0.465 0.000 1.039 87 V HN 0.587 nan 8.190 nan 0.000 0.452 88 T N 2.905 117.433 114.554 -0.043 0.000 2.786 88 T HA 0.767 5.118 4.350 0.002 0.000 0.283 88 T C -0.004 174.709 174.700 0.023 0.000 0.992 88 T CA 0.076 62.178 62.100 0.005 0.000 0.954 88 T CB 1.247 70.106 68.868 -0.014 0.000 0.934 88 T HN 1.329 nan 8.240 nan 0.000 0.440 89 A N 3.466 126.337 122.820 0.085 0.000 2.309 89 A HA 0.611 4.932 4.320 0.002 0.000 0.298 89 A C 0.438 178.046 177.584 0.040 0.000 1.165 89 A CA -0.832 51.245 52.037 0.066 0.000 0.821 89 A CB 0.200 19.273 19.000 0.122 0.000 1.102 89 A HN 0.874 nan 8.150 nan 0.000 0.500 90 D N 1.528 121.939 120.400 0.019 0.000 2.398 90 D HA 0.069 4.710 4.640 0.002 0.000 0.264 90 D C 1.126 177.436 176.300 0.017 0.000 1.263 90 D CA -0.049 53.958 54.000 0.013 0.000 1.037 90 D CB 0.299 41.102 40.800 0.004 0.000 1.101 90 D HN 0.543 nan 8.370 nan 0.000 0.551 91 K N -1.092 119.315 120.400 0.011 0.000 2.211 91 K HA -0.163 4.158 4.320 0.002 0.000 0.204 91 K C 0.399 177.006 176.600 0.012 0.000 1.047 91 K CA 1.456 57.750 56.287 0.012 0.000 0.935 91 K CB -0.227 32.277 32.500 0.008 0.000 0.728 91 K HN 0.199 nan 8.250 nan 0.000 0.452 92 D N 0.068 120.473 120.400 0.009 0.000 2.339 92 D HA 0.087 4.728 4.640 0.002 0.000 0.217 92 D C 0.812 177.115 176.300 0.006 0.000 1.050 92 D CA 0.852 54.856 54.000 0.006 0.000 0.856 92 D CB 0.785 41.587 40.800 0.003 0.000 0.922 92 D HN 0.527 nan 8.370 nan 0.000 0.518 93 G N 0.359 109.166 108.800 0.012 0.000 2.132 93 G HA2 -0.249 3.712 3.960 0.002 0.000 0.234 93 G HA3 -0.249 3.712 3.960 0.002 0.000 0.234 93 G C 0.164 175.062 174.900 -0.004 0.000 0.989 93 G CA 0.067 45.174 45.100 0.011 0.000 0.676 93 G HN 0.265 nan 8.290 nan 0.000 0.522 94 V N 0.609 120.521 119.914 -0.003 0.000 2.398 94 V HA 0.794 4.915 4.120 0.002 0.000 0.286 94 V C 0.556 176.640 176.094 -0.017 0.000 1.026 94 V CA -0.164 62.127 62.300 -0.015 0.000 0.868 94 V CB 1.693 33.510 31.823 -0.011 0.000 0.982 94 V HN 1.160 nan 8.190 nan 0.000 0.443 95 A N 3.180 125.978 122.820 -0.037 0.000 2.258 95 A HA 0.543 4.864 4.320 0.002 0.000 0.316 95 A C -0.384 177.164 177.584 -0.060 0.000 1.279 95 A CA -0.453 51.551 52.037 -0.054 0.000 0.876 95 A CB 0.493 19.439 19.000 -0.090 0.000 1.170 95 A HN 0.744 nan 8.150 nan 0.000 0.520 96 D N 3.229 123.604 120.400 -0.042 0.000 2.411 96 D HA 0.336 4.977 4.640 0.002 0.000 0.225 96 D C -0.537 175.742 176.300 -0.035 0.000 1.156 96 D CA 0.222 54.208 54.000 -0.024 0.000 0.874 96 D CB 1.022 41.818 40.800 -0.008 0.000 1.034 96 D HN 0.177 nan 8.370 nan 0.000 0.502 97 V N 2.854 122.741 119.914 -0.044 0.000 2.432 97 V HA 0.360 4.481 4.120 0.002 0.000 0.275 97 V C 0.434 176.551 176.094 0.038 0.000 1.043 97 V CA -0.343 61.917 62.300 -0.067 0.000 0.925 97 V CB 1.399 33.125 31.823 -0.163 0.000 0.985 97 V HN 0.516 nan 8.190 nan 0.000 0.466 98 S N 6.027 121.745 115.700 0.030 0.000 2.750 98 S HA 0.742 5.213 4.470 0.002 0.000 0.276 98 S C -1.088 173.546 174.600 0.056 0.000 1.165 98 S CA -0.420 57.824 58.200 0.075 0.000 1.047 98 S CB 0.430 63.652 63.200 0.037 0.000 1.056 98 S HN 0.550 nan 8.310 nan 0.000 0.481 99 I N 3.018 123.644 120.570 0.092 0.000 2.769 99 I HA 0.514 4.685 4.170 0.002 0.000 0.298 99 I C -0.490 175.685 176.117 0.096 0.000 1.128 99 I CA -0.606 60.746 61.300 0.087 0.000 1.031 99 I CB 2.390 40.463 38.000 0.121 0.000 1.235 99 I HN 0.541 nan 8.210 nan 0.000 0.423 100 E N 3.628 123.873 120.200 0.074 0.000 2.199 100 E HA 0.409 4.760 4.350 0.002 0.000 0.265 100 E C -1.886 174.756 176.600 0.070 0.000 0.882 100 E CA -0.548 55.897 56.400 0.076 0.000 0.759 100 E CB 2.119 31.848 29.700 0.048 0.000 1.148 100 E HN 0.567 nan 8.360 nan 0.000 0.412 101 D N 1.372 121.824 120.400 0.087 0.000 2.787 101 D HA 0.183 4.824 4.640 0.002 0.000 0.246 101 D C -0.139 176.206 176.300 0.074 0.000 1.150 101 D CA -0.451 53.592 54.000 0.072 0.000 0.864 101 D CB 1.511 42.358 40.800 0.077 0.000 1.481 101 D HN 0.270 nan 8.370 nan 0.000 0.509 102 S N 1.371 117.104 115.700 0.056 0.000 2.568 102 S HA 0.140 4.612 4.470 0.002 0.000 0.232 102 S C 0.944 175.587 174.600 0.071 0.000 0.975 102 S CA -0.279 57.955 58.200 0.058 0.000 0.949 102 S CB 0.386 63.610 63.200 0.040 0.000 0.829 102 S HN 0.294 nan 8.310 nan 0.000 0.479 103 V N 1.943 121.902 119.914 0.076 0.000 2.690 103 V HA 0.306 4.427 4.120 0.002 0.000 0.240 103 V C 1.242 177.442 176.094 0.178 0.000 1.078 103 V CA 0.278 62.645 62.300 0.112 0.000 1.102 103 V CB -0.339 31.496 31.823 0.020 0.000 0.800 103 V HN 0.702 nan 8.190 nan 0.000 0.479 104 I N -0.733 119.901 120.570 0.107 0.000 2.938 104 I HA 0.462 4.633 4.170 0.002 0.000 0.285 104 I C 0.141 176.349 176.117 0.151 0.000 1.182 104 I CA 0.617 61.996 61.300 0.130 0.000 1.388 104 I CB 0.732 38.792 38.000 0.099 0.000 1.390 104 I HN 0.143 nan 8.210 nan 0.000 0.600 105 S N 3.080 118.867 115.700 0.146 0.000 2.618 105 S HA 0.568 5.039 4.470 0.002 0.000 0.277 105 S C 0.062 174.688 174.600 0.043 0.000 1.138 105 S CA -0.930 57.331 58.200 0.102 0.000 0.844 105 S CB 1.698 64.962 63.200 0.107 0.000 1.127 105 S HN 0.718 nan 8.310 nan 0.000 0.474 106 L N 2.115 123.353 121.223 0.025 0.000 2.640 106 L HA 0.338 4.679 4.340 0.002 0.000 0.230 106 L C 0.559 177.426 176.870 -0.005 0.000 1.123 106 L CA -0.013 54.817 54.840 -0.017 0.000 0.900 106 L CB 0.184 42.240 42.059 -0.004 0.000 1.146 106 L HN 0.667 nan 8.230 nan 0.000 0.484 107 S N -1.471 114.241 115.700 0.020 0.000 2.651 107 S HA 0.832 5.303 4.470 0.002 0.000 0.279 107 S C 0.054 174.676 174.600 0.035 0.000 1.148 107 S CA -0.071 58.140 58.200 0.019 0.000 0.837 107 S CB 2.336 65.545 63.200 0.015 0.000 1.138 107 S HN 0.301 nan 8.310 nan 0.000 0.478 108 G N 1.567 110.385 108.800 0.031 0.000 2.598 108 G HA2 -0.208 3.753 3.960 0.002 0.000 0.244 108 G HA3 -0.208 3.753 3.960 0.002 0.000 0.244 108 G C -0.022 174.926 174.900 0.080 0.000 1.302 108 G CA 0.503 45.624 45.100 0.035 0.000 0.903 108 G HN 0.773 nan 8.290 nan 0.000 0.575 109 D N -0.305 120.146 120.400 0.086 0.000 2.178 109 D HA -0.030 4.611 4.640 0.002 0.000 0.201 109 D C 1.765 178.273 176.300 0.347 0.000 0.980 109 D CA 1.516 55.618 54.000 0.170 0.000 0.842 109 D CB -0.252 40.626 40.800 0.129 0.000 0.948 109 D HN 0.642 nan 8.370 nan 0.000 0.472 110 H N -0.181 118.961 119.070 0.120 0.000 2.536 110 H HA 0.396 4.950 4.556 -0.003 0.000 0.276 110 H C 0.423 175.888 175.328 0.228 0.000 1.019 110 H CA -0.633 55.531 56.048 0.194 0.000 1.159 110 H CB 0.427 30.244 29.762 0.092 0.000 1.373 110 H HN -0.013 nan 8.280 nan 0.000 0.584 111 A N 1.740 124.699 122.820 0.232 0.000 2.520 111 A HA 0.086 4.407 4.320 0.002 0.000 0.245 111 A C 1.339 178.863 177.584 -0.100 0.000 1.072 111 A CA -0.134 51.937 52.037 0.056 0.000 0.761 111 A CB -0.313 18.694 19.000 0.012 0.000 1.004 111 A HN 0.625 nan 8.150 nan 0.000 0.499 112 I N 0.901 121.362 120.570 -0.183 0.000 3.956 112 I HA 0.260 4.431 4.170 0.002 0.000 0.333 112 I C -0.232 175.679 176.117 -0.344 0.000 1.302 112 I CA -0.461 60.626 61.300 -0.356 0.000 1.122 112 I CB -0.075 37.726 38.000 -0.331 0.000 1.013 112 I HN 0.284 nan 8.210 nan 0.000 0.405 113 I N 3.873 124.292 120.570 -0.251 0.000 2.741 113 I HA 0.082 4.253 4.170 0.002 0.000 0.288 113 I C 1.578 177.590 176.117 -0.174 0.000 1.192 113 I CA 1.463 62.644 61.300 -0.198 0.000 1.426 113 I CB -0.336 37.589 38.000 -0.126 0.000 1.367 113 I HN 0.623 nan 8.210 nan 0.000 0.563 114 G N 6.224 114.936 108.800 -0.147 0.000 2.179 114 G HA2 -0.263 3.699 3.960 0.002 0.000 0.260 114 G HA3 -0.263 3.699 3.960 0.002 0.000 0.260 114 G C 0.617 175.445 174.900 -0.119 0.000 0.977 114 G CA -0.075 44.961 45.100 -0.106 0.000 0.641 114 G HN 0.597 nan 8.290 nan 0.000 0.533 115 R N -0.511 119.873 120.500 -0.194 0.000 2.719 115 R HA 0.706 5.047 4.340 0.002 0.000 0.233 115 R C -0.462 175.763 176.300 -0.124 0.000 1.257 115 R CA -0.277 55.701 56.100 -0.204 0.000 1.109 115 R CB 0.624 30.676 30.300 -0.413 0.000 1.447 115 R HN 0.120 nan 8.270 nan 0.000 0.537 116 T N 1.469 115.985 114.554 -0.063 0.000 2.807 116 T HA 0.320 4.671 4.350 0.002 0.000 0.279 116 T C -0.982 173.736 174.700 0.031 0.000 0.993 116 T CA -0.620 61.474 62.100 -0.009 0.000 0.970 116 T CB 1.258 70.137 68.868 0.018 0.000 0.950 116 T HN 0.158 nan 8.240 nan 0.000 0.441 117 L N 4.903 126.137 121.223 0.019 0.000 2.292 117 L HA 0.705 5.046 4.340 0.002 0.000 0.284 117 L C -1.005 175.886 176.870 0.035 0.000 1.065 117 L CA -0.180 54.677 54.840 0.028 0.000 0.806 117 L CB 0.836 42.920 42.059 0.042 0.000 1.175 117 L HN 0.433 nan 8.230 nan 0.000 0.431 118 V N 5.556 125.518 119.914 0.080 0.000 2.656 118 V HA 0.488 4.609 4.120 0.002 0.000 0.307 118 V C -0.625 175.577 176.094 0.180 0.000 1.051 118 V CA -0.824 61.489 62.300 0.021 0.000 0.893 118 V CB 1.942 33.632 31.823 -0.222 0.000 0.999 118 V HN 0.550 nan 8.190 nan 0.000 0.426 119 V N 4.830 124.830 119.914 0.143 0.000 2.435 119 V HA 0.556 4.677 4.120 0.002 0.000 0.290 119 V C -0.295 175.863 176.094 0.106 0.000 1.030 119 V CA -0.150 62.323 62.300 0.288 0.000 0.881 119 V CB 1.166 33.131 31.823 0.238 0.000 0.983 119 V HN 0.914 nan 8.190 nan 0.000 0.445 120 H N 3.699 122.930 119.070 0.268 0.000 2.544 120 H HA 0.300 4.857 4.556 0.003 0.000 0.342 120 H C 0.583 176.075 175.328 0.273 0.000 1.185 120 H CA -0.115 56.077 56.048 0.239 0.000 1.264 120 H CB 2.076 32.010 29.762 0.286 0.000 1.607 120 H HN 0.811 nan 8.280 nan 0.000 0.550 121 E N 0.740 121.142 120.200 0.337 0.000 2.051 121 E HA -0.111 4.240 4.350 0.002 0.000 0.192 121 E C -0.116 176.684 176.600 0.334 0.000 0.991 121 E CA 1.113 57.696 56.400 0.305 0.000 0.799 121 E CB 0.351 30.161 29.700 0.184 0.000 0.748 121 E HN 0.303 nan 8.360 nan 0.000 0.449 122 K N -0.165 120.375 120.400 0.233 0.000 2.211 122 K HA 0.467 4.788 4.320 0.002 0.000 0.237 122 K C -0.516 176.139 176.600 0.090 0.000 1.002 122 K CA -0.443 55.906 56.287 0.103 0.000 0.885 122 K CB 1.392 33.940 32.500 0.081 0.000 1.136 122 K HN 0.106 nan 8.250 nan 0.000 0.448 123 A N 1.034 123.857 122.820 0.005 0.000 2.483 123 A HA 0.043 4.364 4.320 0.002 0.000 0.238 123 A C 0.194 177.819 177.584 0.068 0.000 1.070 123 A CA 0.117 52.164 52.037 0.017 0.000 0.770 123 A CB -0.093 18.895 19.000 -0.021 0.000 1.008 123 A HN 0.694 nan 8.150 nan 0.000 0.497 143 R N 1.259 121.734 120.500 -0.042 0.000 2.198 143 R HA 0.464 4.805 4.340 0.002 0.000 0.339 143 R C 0.585 176.814 176.300 -0.119 0.000 1.020 143 R CA -0.519 55.461 56.100 -0.199 0.000 0.864 143 R CB 0.537 30.677 30.300 -0.266 0.000 1.105 143 R HN 0.604 nan 8.270 nan 0.000 0.463 144 L N 1.478 122.642 121.223 -0.098 0.000 2.131 144 L HA 0.147 4.488 4.340 0.002 0.000 0.206 144 L C 0.866 177.698 176.870 -0.063 0.000 1.087 144 L CA 0.770 55.574 54.840 -0.059 0.000 0.767 144 L CB -0.005 42.020 42.059 -0.057 0.000 0.917 144 L HN 0.648 nan 8.230 nan 0.000 0.441 145 A N -1.269 121.508 122.820 -0.072 0.000 2.608 145 A HA 0.603 4.924 4.320 0.002 0.000 0.292 145 A C -1.300 176.256 177.584 -0.048 0.000 1.066 145 A CA -0.542 51.466 52.037 -0.049 0.000 0.676 145 A CB 1.084 20.067 19.000 -0.028 0.000 1.277 145 A HN 0.221 nan 8.150 nan 0.000 0.413 146 c N -0.976 117.603 118.600 -0.035 0.000 3.311 146 c HA 1.044 5.616 4.570 0.002 0.000 0.325 146 c C 0.031 174.116 174.090 -0.008 0.000 1.352 146 c CA -0.128 56.184 56.329 -0.029 0.000 1.308 146 c CB 1.213 43.680 42.510 -0.073 0.000 1.619 146 c HN 2.457 nan 8.230 nan 0.000 0.469 147 G N 0.186 108.987 108.800 0.003 0.000 2.759 147 G HA2 0.606 4.567 3.960 0.002 0.000 0.297 147 G HA3 0.606 4.567 3.960 0.002 0.000 0.297 147 G C -1.402 173.499 174.900 0.001 0.000 1.434 147 G CA -0.492 44.612 45.100 0.007 0.000 0.980 147 G HN 1.216 nan 8.290 nan 0.000 0.531 148 V N 1.997 121.906 119.914 -0.009 0.000 2.637 148 V HA 0.201 4.322 4.120 0.002 0.000 0.296 148 V C 0.591 176.663 176.094 -0.037 0.000 1.046 148 V CA -0.055 62.230 62.300 -0.025 0.000 1.066 148 V CB 1.107 32.916 31.823 -0.023 0.000 0.968 148 V HN 0.538 nan 8.190 nan 0.000 0.483 149 I N 4.577 125.097 120.570 -0.083 0.000 2.322 149 I HA 0.439 4.610 4.170 0.002 0.000 0.292 149 I C 0.942 176.988 176.117 -0.119 0.000 1.060 149 I CA 0.520 61.742 61.300 -0.131 0.000 1.309 149 I CB 0.628 38.443 38.000 -0.309 0.000 1.415 149 I HN 0.735 nan 8.210 nan 0.000 0.492 150 G N 6.467 115.226 108.800 -0.069 0.000 2.454 150 G HA2 0.670 4.631 3.960 0.002 0.000 0.329 150 G HA3 0.670 4.631 3.960 0.002 0.000 0.329 150 G C -0.383 174.491 174.900 -0.043 0.000 1.177 150 G CA -0.839 44.230 45.100 -0.051 0.000 0.951 150 G HN 0.466 nan 8.290 nan 0.000 0.485 151 I N 1.313 121.863 120.570 -0.034 0.000 2.598 151 I HA 0.290 4.461 4.170 0.002 0.000 0.284 151 I C 0.949 177.065 176.117 -0.001 0.000 1.140 151 I CA 0.108 61.398 61.300 -0.018 0.000 1.420 151 I CB 0.893 38.884 38.000 -0.014 0.000 1.387 151 I HN 0.471 nan 8.210 nan 0.000 0.553 152 A N 6.444 129.272 122.820 0.013 0.000 2.311 152 A HA 0.463 4.784 4.320 0.002 0.000 0.334 152 A C -0.221 177.381 177.584 0.030 0.000 1.139 152 A CA -0.554 51.496 52.037 0.022 0.000 0.830 152 A CB 1.268 20.285 19.000 0.028 0.000 1.234 152 A HN 0.740 nan 8.150 nan 0.000 0.483 153 Q N 0.000 119.818 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481