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 1dxm_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNVLDGLKYA PSHEWVKHEG SVATIGITDH AQDHLGEVVF VELPEPGVSV DATA SEQUENCE TKGKGFGAVE SVKATSDVNS PISGEVIEVN TGLTGKPGLI NSSPYEDGWM DATA SEQUENCE IKIKPTSPDE LESLLGAKEY TKFCEEEDAA H 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.690 174.600 0.150 0.000 1.055 1 S CA 0.000 58.278 58.200 0.130 0.000 1.107 1 S CB 0.000 63.298 63.200 0.164 0.000 0.593 2 N N 0.899 119.711 118.700 0.187 0.000 2.530 2 N HA 0.519 5.248 4.740 -0.019 0.000 0.273 2 N C -0.967 174.692 175.510 0.249 0.000 1.173 2 N CA -0.233 52.930 53.050 0.189 0.000 0.967 2 N CB 0.834 39.440 38.487 0.200 0.000 1.109 2 N HN 0.299 nan 8.380 nan 0.000 0.453 3 V N 3.145 123.125 119.914 0.110 0.000 2.462 3 V HA 0.210 4.318 4.120 -0.019 0.000 0.288 3 V C -0.684 175.376 176.094 -0.057 0.000 1.020 3 V CA -0.771 61.564 62.300 0.058 0.000 0.857 3 V CB 1.128 32.988 31.823 0.061 0.000 1.013 3 V HN 0.478 nan 8.190 nan 0.000 0.431 4 L N 3.733 124.810 121.223 -0.245 0.000 2.456 4 L HA 0.288 4.616 4.340 -0.019 0.000 0.272 4 L C 1.378 178.216 176.870 -0.054 0.000 1.189 4 L CA 0.537 55.233 54.840 -0.240 0.000 0.846 4 L CB 0.460 42.213 42.059 -0.510 0.000 1.111 4 L HN 0.558 nan 8.230 nan 0.000 0.475 5 D N 1.845 122.214 120.400 -0.052 0.000 2.224 5 D HA -0.055 4.574 4.640 -0.019 0.000 0.205 5 D C 1.720 178.015 176.300 -0.008 0.000 0.965 5 D CA 1.262 55.261 54.000 -0.003 0.000 0.852 5 D CB 0.115 40.908 40.800 -0.013 0.000 0.947 5 D HN 0.781 nan 8.370 nan 0.000 0.494 6 G N -0.430 108.332 108.800 -0.063 0.000 3.141 6 G HA2 0.231 4.180 3.960 -0.019 0.000 0.218 6 G HA3 0.231 4.180 3.960 -0.019 0.000 0.218 6 G C 0.366 175.211 174.900 -0.092 0.000 1.170 6 G CA -0.136 44.924 45.100 -0.067 0.000 0.769 6 G HN 0.144 nan 8.290 nan 0.000 0.546 7 L N 0.222 121.361 121.223 -0.140 0.000 2.344 7 L HA 0.554 4.883 4.340 -0.019 0.000 0.272 7 L C -0.088 176.573 176.870 -0.348 0.000 1.035 7 L CA -1.153 53.516 54.840 -0.285 0.000 0.807 7 L CB 1.656 43.404 42.059 -0.517 0.000 1.237 7 L HN -0.200 nan 8.230 nan 0.000 0.442 8 K N 1.118 121.291 120.400 -0.378 0.000 2.118 8 K HA 0.571 4.879 4.320 -0.019 0.000 0.254 8 K C -1.353 174.929 176.600 -0.530 0.000 0.961 8 K CA -0.612 55.526 56.287 -0.248 0.000 0.876 8 K CB 1.997 34.441 32.500 -0.092 0.000 1.077 8 K HN 0.288 nan 8.250 nan 0.000 0.440 9 Y N -0.885 119.372 120.300 -0.071 0.000 2.512 9 Y HA 0.501 5.042 4.550 -0.015 0.000 0.348 9 Y C -0.030 175.789 175.900 -0.135 0.000 0.990 9 Y CA -1.158 56.839 58.100 -0.171 0.000 1.033 9 Y CB 2.025 40.170 38.460 -0.526 0.000 1.259 9 Y HN 0.596 nan 8.280 nan 0.000 0.461 10 A N 3.332 126.162 122.820 0.016 0.000 2.312 10 A HA 0.515 4.824 4.320 -0.019 0.000 0.326 10 A C -1.867 175.665 177.584 -0.087 0.000 1.172 10 A CA -1.858 50.154 52.037 -0.041 0.000 0.821 10 A CB 0.634 19.616 19.000 -0.030 0.000 1.166 10 A HN 0.584 nan 8.150 nan 0.000 0.493 11 P HA -0.160 nan 4.420 nan 0.000 0.221 11 P C 0.987 178.108 177.300 -0.298 0.000 1.145 11 P CA 1.743 64.601 63.100 -0.403 0.000 0.795 11 P CB -0.059 31.388 31.700 -0.422 0.000 0.775 12 S N -1.636 113.945 115.700 -0.198 0.000 2.660 12 S HA -0.055 4.404 4.470 -0.019 0.000 0.223 12 S C 0.362 174.894 174.600 -0.114 0.000 0.963 12 S CA -0.084 58.010 58.200 -0.177 0.000 0.932 12 S CB -1.259 61.910 63.200 -0.051 0.000 0.775 12 S HN 0.257 nan 8.310 nan 0.000 0.531 13 H N -0.532 118.671 119.070 0.221 0.000 2.931 13 H HA -0.089 4.457 4.556 -0.017 0.000 0.290 13 H C -0.686 174.745 175.328 0.170 0.000 1.264 13 H CA 0.992 57.198 56.048 0.263 0.000 1.140 13 H CB -2.233 27.703 29.762 0.291 0.000 1.343 13 H HN 0.567 nan 8.280 nan 0.000 0.403 14 E N 0.628 120.919 120.200 0.152 0.000 2.207 14 E HA 0.471 4.810 4.350 -0.019 0.000 0.270 14 E C 0.540 177.180 176.600 0.067 0.000 0.927 14 E CA -0.775 55.652 56.400 0.044 0.000 0.799 14 E CB 1.581 31.270 29.700 -0.018 0.000 1.172 14 E HN 0.389 nan 8.360 nan 0.000 0.404 15 W N 1.080 122.380 121.300 0.001 0.000 2.647 15 W HA 0.773 5.421 4.660 -0.020 0.000 0.353 15 W C -1.257 175.168 176.519 -0.157 0.000 1.080 15 W CA -1.225 55.989 57.345 -0.218 0.000 1.208 15 W CB 0.348 29.721 29.460 -0.145 0.000 1.396 15 W HN 0.186 nan 8.180 nan 0.000 0.573 16 V N 1.689 121.721 119.914 0.197 0.000 2.569 16 V HA 0.327 4.436 4.120 -0.019 0.000 0.301 16 V C -0.463 175.758 176.094 0.213 0.000 1.044 16 V CA -1.118 61.280 62.300 0.163 0.000 0.874 16 V CB 1.361 33.171 31.823 -0.022 0.000 1.002 16 V HN 0.602 nan 8.190 nan 0.000 0.424 17 K N 3.436 124.030 120.400 0.324 0.000 2.334 17 K HA 0.394 4.702 4.320 -0.019 0.000 0.265 17 K C -0.624 176.073 176.600 0.162 0.000 1.039 17 K CA -0.503 55.894 56.287 0.184 0.000 0.920 17 K CB 0.562 33.175 32.500 0.187 0.000 1.160 17 K HN 0.983 nan 8.250 nan 0.000 0.451 18 H N 4.134 123.200 119.070 -0.007 0.000 2.640 18 H HA 0.195 4.739 4.556 -0.019 0.000 0.297 18 H C -1.073 174.234 175.328 -0.034 0.000 1.073 18 H CA -0.412 55.622 56.048 -0.024 0.000 1.305 18 H CB 0.761 30.505 29.762 -0.030 0.000 1.404 18 H HN 0.621 nan 8.280 nan 0.000 0.459 19 E N 3.812 123.983 120.200 -0.048 0.000 2.241 19 E HA 0.308 4.646 4.350 -0.019 0.000 0.263 19 E C 0.306 176.816 176.600 -0.150 0.000 0.882 19 E CA -0.237 56.077 56.400 -0.143 0.000 0.769 19 E CB 2.229 31.883 29.700 -0.077 0.000 1.185 19 E HN 1.006 nan 8.360 nan 0.000 0.415 20 G N 2.434 111.106 108.800 -0.213 0.000 2.566 20 G HA2 -0.354 3.595 3.960 -0.019 0.000 0.280 20 G HA3 -0.354 3.595 3.960 -0.019 0.000 0.280 20 G C 0.594 175.435 174.900 -0.100 0.000 1.225 20 G CA 0.234 45.251 45.100 -0.137 0.000 0.966 20 G HN 0.740 nan 8.290 nan 0.000 0.560 21 S N -0.780 114.919 115.700 -0.002 0.000 2.622 21 S HA 0.559 5.018 4.470 -0.019 0.000 0.236 21 S C 0.218 174.876 174.600 0.096 0.000 0.956 21 S CA 0.559 58.809 58.200 0.082 0.000 0.971 21 S CB 0.515 63.735 63.200 0.034 0.000 0.782 21 S HN 1.236 nan 8.310 nan 0.000 0.468 22 V N 1.559 121.530 119.914 0.094 0.000 2.495 22 V HA 0.816 4.925 4.120 -0.019 0.000 0.298 22 V C -0.074 176.095 176.094 0.126 0.000 1.031 22 V CA -0.732 61.601 62.300 0.054 0.000 0.871 22 V CB 1.359 33.172 31.823 -0.017 0.000 0.988 22 V HN 0.512 nan 8.190 nan 0.000 0.432 23 A N 3.089 125.928 122.820 0.032 0.000 2.318 23 A HA 0.794 5.103 4.320 -0.019 0.000 0.317 23 A C -0.094 177.470 177.584 -0.034 0.000 1.159 23 A CA -0.466 51.576 52.037 0.009 0.000 0.799 23 A CB 1.206 20.123 19.000 -0.139 0.000 1.194 23 A HN 0.699 nan 8.150 nan 0.000 0.479 24 T N 2.774 117.343 114.554 0.023 0.000 2.795 24 T HA 0.582 4.921 4.350 -0.019 0.000 0.282 24 T C -0.323 174.331 174.700 -0.077 0.000 0.980 24 T CA 0.210 62.323 62.100 0.021 0.000 1.012 24 T CB 0.347 69.279 68.868 0.106 0.000 0.936 24 T HN 0.423 nan 8.240 nan 0.000 0.457 25 I N 2.087 122.492 120.570 -0.274 0.000 2.530 25 I HA 0.766 4.924 4.170 -0.019 0.000 0.297 25 I C 0.670 176.283 176.117 -0.840 0.000 1.011 25 I CA -0.241 60.695 61.300 -0.606 0.000 1.107 25 I CB 2.213 39.993 38.000 -0.366 0.000 1.285 25 I HN 0.798 nan 8.210 nan 0.000 0.436 26 G N 4.296 112.167 108.800 -1.548 0.000 2.663 26 G HA2 0.687 4.635 3.960 -0.019 0.000 0.299 26 G HA3 0.687 4.635 3.960 -0.019 0.000 0.299 26 G C -1.803 172.619 174.900 -0.796 0.000 1.372 26 G CA -0.568 43.905 45.100 -1.044 0.000 0.781 26 G HN 0.262 nan 8.290 nan 0.000 0.491 27 I N 1.073 121.541 120.570 -0.169 0.000 2.499 27 I HA 0.442 4.601 4.170 -0.019 0.000 0.296 27 I C 1.458 177.767 176.117 0.320 0.000 0.992 27 I CA -0.259 61.078 61.300 0.061 0.000 1.297 27 I CB 1.824 39.857 38.000 0.054 0.000 1.410 27 I HN 0.708 nan 8.210 nan 0.000 0.507 28 T N 0.636 115.426 114.554 0.393 0.000 2.754 28 T HA 0.113 4.452 4.350 -0.019 0.000 0.286 28 T C 0.856 175.631 174.700 0.125 0.000 0.997 28 T CA -0.246 62.092 62.100 0.397 0.000 0.982 28 T CB 0.508 69.716 68.868 0.567 0.000 1.027 28 T HN 0.634 nan 8.240 nan 0.000 0.529 29 D N -1.112 119.333 120.400 0.075 0.000 2.144 29 D HA -0.201 4.427 4.640 -0.019 0.000 0.200 29 D C 1.806 178.202 176.300 0.160 0.000 0.978 29 D CA 1.257 55.300 54.000 0.071 0.000 0.833 29 D CB -0.365 40.548 40.800 0.189 0.000 0.961 29 D HN 0.757 nan 8.370 nan 0.000 0.470 30 H N 0.168 119.309 119.070 0.118 0.000 2.319 30 H HA -0.092 4.451 4.556 -0.021 0.000 0.299 30 H C 1.826 177.095 175.328 -0.099 0.000 1.092 30 H CA 1.922 57.959 56.048 -0.020 0.000 1.302 30 H CB -0.295 29.398 29.762 -0.114 0.000 1.373 30 H HN 0.212 nan 8.280 nan 0.000 0.497 31 A N 1.044 123.975 122.820 0.185 0.000 1.883 31 A HA -0.264 4.045 4.320 -0.019 0.000 0.217 31 A C 2.504 180.146 177.584 0.097 0.000 1.186 31 A CA 2.373 54.490 52.037 0.135 0.000 0.624 31 A CB -0.640 18.486 19.000 0.210 0.000 0.822 31 A HN 0.672 nan 8.150 nan 0.000 0.444 32 Q N 0.280 120.130 119.800 0.084 0.000 2.119 32 Q HA -0.155 4.173 4.340 -0.019 0.000 0.201 32 Q C 1.418 177.451 176.000 0.054 0.000 0.972 32 Q CA 2.192 58.029 55.803 0.056 0.000 0.847 32 Q CB -0.836 27.922 28.738 0.034 0.000 0.903 32 Q HN 0.593 nan 8.270 nan 0.000 0.433 33 D N 0.045 120.483 120.400 0.063 0.000 2.097 33 D HA -0.205 4.424 4.640 -0.019 0.000 0.195 33 D C 1.669 178.002 176.300 0.055 0.000 0.989 33 D CA 1.484 55.517 54.000 0.055 0.000 0.827 33 D CB -0.157 40.684 40.800 0.069 0.000 0.966 33 D HN 0.561 nan 8.370 nan 0.000 0.456 34 H N -1.168 117.820 119.070 -0.135 0.000 2.529 34 H HA 0.013 4.557 4.556 -0.020 0.000 0.277 34 H C 1.736 177.037 175.328 -0.045 0.000 0.999 34 H CA 0.287 56.262 56.048 -0.121 0.000 1.256 34 H CB 0.477 30.135 29.762 -0.174 0.000 1.402 34 H HN 0.199 nan 8.280 nan 0.000 0.566 35 L N -0.039 121.243 121.223 0.099 0.000 2.249 35 L HA 0.195 4.523 4.340 -0.019 0.000 0.207 35 L C 0.930 177.821 176.870 0.035 0.000 1.090 35 L CA 1.299 56.178 54.840 0.065 0.000 0.802 35 L CB 0.194 42.291 42.059 0.063 0.000 0.947 35 L HN 0.345 nan 8.230 nan 0.000 0.453 36 G N -0.141 108.673 108.800 0.023 0.000 2.655 36 G HA2 -0.229 3.720 3.960 -0.019 0.000 0.680 36 G HA3 -0.229 3.720 3.960 -0.019 0.000 0.680 36 G C -0.590 174.319 174.900 0.016 0.000 1.302 36 G CA -0.184 44.922 45.100 0.011 0.000 0.872 36 G HN 0.369 nan 8.290 nan 0.000 0.540 37 E N -0.519 119.688 120.200 0.012 0.000 2.606 37 E HA 0.256 4.595 4.350 -0.019 0.000 0.248 37 E C 0.737 177.349 176.600 0.020 0.000 1.005 37 E CA -0.245 56.163 56.400 0.014 0.000 0.946 37 E CB 0.310 30.017 29.700 0.012 0.000 0.928 37 E HN 0.553 nan 8.360 nan 0.000 0.494 38 V N 6.206 126.131 119.914 0.018 0.000 2.508 38 V HA -0.028 4.080 4.120 -0.019 0.000 0.281 38 V C 1.266 177.380 176.094 0.032 0.000 1.041 38 V CA 0.153 62.465 62.300 0.021 0.000 1.016 38 V CB 0.944 32.767 31.823 -0.001 0.000 0.984 38 V HN 0.729 nan 8.190 nan 0.000 0.478 39 V N 2.157 122.109 119.914 0.064 0.000 3.523 39 V HA 0.452 4.560 4.120 -0.019 0.000 0.255 39 V C 0.154 176.350 176.094 0.170 0.000 1.226 39 V CA 0.398 62.751 62.300 0.088 0.000 1.092 39 V CB 0.134 32.003 31.823 0.076 0.000 0.817 39 V HN 0.561 nan 8.190 nan 0.000 0.458 40 F N 0.355 120.294 119.950 -0.018 0.000 2.591 40 F HA 0.808 5.323 4.527 -0.020 0.000 0.309 40 F C -1.405 174.378 175.800 -0.029 0.000 1.098 40 F CA -1.158 56.829 58.000 -0.022 0.000 0.937 40 F CB 2.250 41.239 39.000 -0.019 0.000 1.250 40 F HN -0.185 nan 8.300 nan 0.000 0.447 41 V N 4.559 123.916 119.914 -0.928 0.000 2.525 41 V HA 0.371 4.480 4.120 -0.019 0.000 0.299 41 V C -0.940 174.543 176.094 -1.017 0.000 1.034 41 V CA -0.791 61.052 62.300 -0.762 0.000 0.863 41 V CB 1.678 33.274 31.823 -0.379 0.000 0.999 41 V HN 0.777 nan 8.190 nan 0.000 0.423 42 E N 3.841 123.598 120.200 -0.739 0.000 2.133 42 E HA 0.630 4.968 4.350 -0.019 0.000 0.274 42 E C -1.568 174.912 176.600 -0.200 0.000 0.930 42 E CA -0.574 55.573 56.400 -0.423 0.000 0.770 42 E CB 1.351 30.943 29.700 -0.179 0.000 1.104 42 E HN 0.431 nan 8.360 nan 0.000 0.403 43 L N 5.186 126.337 121.223 -0.119 0.000 2.303 43 L HA 0.580 4.908 4.340 -0.019 0.000 0.266 43 L C -2.009 174.879 176.870 0.030 0.000 1.011 43 L CA -2.098 52.731 54.840 -0.019 0.000 0.818 43 L CB 1.004 43.031 42.059 -0.054 0.000 1.326 43 L HN 0.594 nan 8.230 nan 0.000 0.435 44 P HA 0.330 nan 4.420 nan 0.000 0.318 44 P C -1.372 175.943 177.300 0.026 0.000 1.309 44 P CA -0.576 62.562 63.100 0.064 0.000 0.736 44 P CB 0.464 32.210 31.700 0.077 0.000 1.440 45 E N -0.517 119.694 120.200 0.019 0.000 2.288 45 E HA 0.405 4.744 4.350 -0.019 0.000 0.268 45 E C -2.718 173.885 176.600 0.006 0.000 0.885 45 E CA -2.552 53.855 56.400 0.012 0.000 0.767 45 E CB 1.529 31.238 29.700 0.014 0.000 1.220 45 E HN 0.098 nan 8.360 nan 0.000 0.427 46 P HA 0.173 nan 4.420 nan 0.000 0.271 46 P C 0.234 177.534 177.300 0.001 0.000 1.216 46 P CA 1.106 64.208 63.100 0.005 0.000 0.776 46 P CB 0.846 32.554 31.700 0.014 0.000 0.881 47 G N 0.686 109.483 108.800 -0.006 0.000 2.232 47 G HA2 -0.189 3.760 3.960 -0.019 0.000 0.226 47 G HA3 -0.189 3.760 3.960 -0.019 0.000 0.226 47 G C 0.020 174.916 174.900 -0.008 0.000 0.996 47 G CA -0.170 44.927 45.100 -0.006 0.000 0.626 47 G HN 0.517 nan 8.290 nan 0.000 0.509 48 V N 2.375 122.284 119.914 -0.009 0.000 2.686 48 V HA 0.646 4.755 4.120 -0.019 0.000 0.295 48 V C 1.056 177.138 176.094 -0.020 0.000 1.057 48 V CA 0.147 62.442 62.300 -0.008 0.000 1.012 48 V CB 1.614 33.438 31.823 0.002 0.000 1.006 48 V HN 0.967 nan 8.190 nan 0.000 0.477 49 S N 3.308 118.998 115.700 -0.017 0.000 2.646 49 S HA 0.798 5.257 4.470 -0.019 0.000 0.276 49 S C -0.468 174.116 174.600 -0.027 0.000 1.222 49 S CA -0.581 57.602 58.200 -0.028 0.000 1.014 49 S CB 1.741 64.929 63.200 -0.020 0.000 0.991 49 S HN 1.150 nan 8.310 nan 0.000 0.533 50 V N -1.290 118.596 119.914 -0.047 0.000 2.823 50 V HA 0.864 4.972 4.120 -0.019 0.000 0.312 50 V C -0.526 175.551 176.094 -0.028 0.000 1.072 50 V CA -0.579 61.699 62.300 -0.037 0.000 0.937 50 V CB 1.426 33.180 31.823 -0.116 0.000 1.013 50 V HN 0.955 nan 8.190 nan 0.000 0.430 51 T N 2.718 117.274 114.554 0.003 0.000 2.841 51 T HA 0.423 4.762 4.350 -0.019 0.000 0.283 51 T C -0.352 174.353 174.700 0.010 0.000 1.000 51 T CA -0.632 61.467 62.100 -0.001 0.000 0.977 51 T CB 1.541 70.412 68.868 0.005 0.000 0.979 51 T HN 1.022 nan 8.240 nan 0.000 0.446 52 K N 1.442 121.837 120.400 -0.007 0.000 2.491 52 K HA 0.242 4.550 4.320 -0.019 0.000 0.279 52 K C 1.336 177.940 176.600 0.006 0.000 1.026 52 K CA 1.356 57.640 56.287 -0.005 0.000 1.070 52 K CB -0.413 32.074 32.500 -0.020 0.000 0.887 52 K HN 0.929 nan 8.250 nan 0.000 0.481 53 G N 3.257 112.066 108.800 0.016 0.000 2.225 53 G HA2 -0.216 3.733 3.960 -0.019 0.000 0.254 53 G HA3 -0.216 3.733 3.960 -0.019 0.000 0.254 53 G C -0.357 174.554 174.900 0.020 0.000 0.988 53 G CA 0.049 45.156 45.100 0.012 0.000 0.625 53 G HN 0.557 nan 8.290 nan 0.000 0.527 54 K N 1.389 121.811 120.400 0.036 0.000 2.156 54 K HA 0.554 4.862 4.320 -0.019 0.000 0.271 54 K C 0.841 177.480 176.600 0.065 0.000 0.995 54 K CA 0.062 56.373 56.287 0.040 0.000 0.890 54 K CB 1.405 33.930 32.500 0.041 0.000 1.073 54 K HN 0.375 nan 8.250 nan 0.000 0.454 55 G N 1.573 110.383 108.800 0.015 0.000 2.491 55 G HA2 0.238 4.187 3.960 -0.019 0.000 0.242 55 G HA3 0.238 4.187 3.960 -0.019 0.000 0.242 55 G C 0.328 175.245 174.900 0.029 0.000 1.266 55 G CA -0.299 44.770 45.100 -0.051 0.000 0.844 55 G HN 0.631 nan 8.290 nan 0.000 0.571 56 F N 0.055 119.984 119.950 -0.035 0.000 2.784 56 F HA 0.549 5.064 4.527 -0.019 0.000 0.316 56 F C 0.850 176.623 175.800 -0.045 0.000 1.026 56 F CA 0.067 58.043 58.000 -0.039 0.000 1.188 56 F CB 0.182 39.153 39.000 -0.048 0.000 0.999 56 F HN 0.710 nan 8.300 nan 0.000 0.605 57 G N 0.409 108.915 108.800 -0.489 0.000 3.085 57 G HA2 0.770 4.719 3.960 -0.019 0.000 0.264 57 G HA3 0.770 4.719 3.960 -0.019 0.000 0.264 57 G C -1.767 172.936 174.900 -0.328 0.000 1.206 57 G CA -0.579 44.348 45.100 -0.289 0.000 0.809 57 G HN 0.780 nan 8.290 nan 0.000 0.592 58 A N -1.392 121.271 122.820 -0.262 0.000 2.580 58 A HA 0.616 4.925 4.320 -0.019 0.000 0.301 58 A C -1.028 176.457 177.584 -0.165 0.000 1.054 58 A CA 0.093 52.019 52.037 -0.186 0.000 0.751 58 A CB 0.848 19.796 19.000 -0.086 0.000 1.275 58 A HN 2.105 nan 8.150 nan 0.000 0.403 59 V N -0.504 119.342 119.914 -0.113 0.000 2.459 59 V HA 0.871 4.979 4.120 -0.019 0.000 0.295 59 V C -0.209 175.887 176.094 0.005 0.000 1.029 59 V CA -0.522 61.728 62.300 -0.083 0.000 0.874 59 V CB 1.443 33.223 31.823 -0.070 0.000 0.985 59 V HN 1.015 nan 8.190 nan 0.000 0.438 60 E N 3.234 123.471 120.200 0.061 0.000 2.187 60 E HA 0.707 5.045 4.350 -0.019 0.000 0.268 60 E C -0.390 176.266 176.600 0.094 0.000 0.896 60 E CA -0.380 56.092 56.400 0.120 0.000 0.766 60 E CB 2.063 31.914 29.700 0.251 0.000 1.142 60 E HN 1.104 nan 8.360 nan 0.000 0.408 61 S N 1.803 117.542 115.700 0.064 0.000 2.745 61 S HA 0.312 4.771 4.470 -0.019 0.000 0.306 61 S C 0.761 175.384 174.600 0.038 0.000 1.137 61 S CA -0.678 57.550 58.200 0.047 0.000 0.900 61 S CB 1.239 64.459 63.200 0.034 0.000 1.176 61 S HN 0.294 nan 8.310 nan 0.000 0.520 62 V N 1.117 121.047 119.914 0.026 0.000 2.809 62 V HA -0.001 4.107 4.120 -0.019 0.000 0.256 62 V C 2.453 178.555 176.094 0.013 0.000 1.080 62 V CA 1.607 63.917 62.300 0.016 0.000 1.102 62 V CB -0.995 30.834 31.823 0.010 0.000 0.705 62 V HN 0.865 nan 8.190 nan 0.000 0.475 63 K N -0.282 120.127 120.400 0.015 0.000 2.098 63 K HA 0.346 4.654 4.320 -0.019 0.000 0.203 63 K C 0.667 177.279 176.600 0.019 0.000 1.051 63 K CA 1.045 57.340 56.287 0.013 0.000 0.957 63 K CB 0.289 32.795 32.500 0.010 0.000 0.738 63 K HN 0.495 nan 8.250 nan 0.000 0.447 64 A N -0.493 122.343 122.820 0.028 0.000 2.564 64 A HA 0.470 4.779 4.320 -0.019 0.000 0.291 64 A C -1.376 176.232 177.584 0.040 0.000 1.102 64 A CA -0.703 51.353 52.037 0.033 0.000 0.660 64 A CB 1.614 20.637 19.000 0.038 0.000 1.283 64 A HN -0.015 nan 8.150 nan 0.000 0.430 65 T N 1.322 115.899 114.554 0.038 0.000 2.809 65 T HA 0.648 4.987 4.350 -0.019 0.000 0.284 65 T C -0.576 174.142 174.700 0.030 0.000 0.992 65 T CA -0.210 61.915 62.100 0.041 0.000 0.957 65 T CB 1.236 70.130 68.868 0.043 0.000 0.942 65 T HN 0.874 nan 8.240 nan 0.000 0.439 66 S N 2.662 118.373 115.700 0.019 0.000 2.502 66 S HA 0.366 4.824 4.470 -0.019 0.000 0.304 66 S C -0.831 173.747 174.600 -0.037 0.000 1.097 66 S CA -0.847 57.357 58.200 0.008 0.000 1.045 66 S CB 0.707 63.923 63.200 0.028 0.000 1.019 66 S HN 0.593 nan 8.310 nan 0.000 0.481 67 D N 2.602 122.975 120.400 -0.044 0.000 2.389 67 D HA 0.214 4.842 4.640 -0.019 0.000 0.247 67 D C -0.454 175.750 176.300 -0.161 0.000 1.128 67 D CA 0.268 54.208 54.000 -0.100 0.000 0.884 67 D CB 1.386 42.144 40.800 -0.070 0.000 1.194 67 D HN 0.278 nan 8.370 nan 0.000 0.441 68 V N 4.410 124.130 119.914 -0.324 0.000 2.334 68 V HA 0.197 4.305 4.120 -0.019 0.000 0.281 68 V C 0.100 175.788 176.094 -0.678 0.000 1.016 68 V CA -0.925 61.080 62.300 -0.492 0.000 0.832 68 V CB 1.220 32.629 31.823 -0.690 0.000 0.999 68 V HN 0.378 nan 8.190 nan 0.000 0.439 69 N N 2.280 120.813 118.700 -0.278 0.000 2.466 69 N HA 0.336 5.065 4.740 -0.019 0.000 0.294 69 N C -0.129 175.531 175.510 0.251 0.000 1.129 69 N CA -0.347 52.680 53.050 -0.038 0.000 0.931 69 N CB 1.785 40.267 38.487 -0.007 0.000 1.193 69 N HN 0.551 nan 8.380 nan 0.000 0.500 70 S N 0.958 116.891 115.700 0.390 0.000 2.474 70 S HA 0.250 4.708 4.470 -0.019 0.000 0.276 70 S C -1.574 173.066 174.600 0.066 0.000 1.227 70 S CA -1.380 56.961 58.200 0.234 0.000 1.050 70 S CB 0.548 63.789 63.200 0.069 0.000 0.939 70 S HN 0.273 nan 8.310 nan 0.000 0.490 71 P HA 0.059 nan 4.420 nan 0.000 0.220 71 P C 0.085 177.358 177.300 -0.046 0.000 1.148 71 P CA 0.933 64.017 63.100 -0.026 0.000 0.803 71 P CB -0.077 31.591 31.700 -0.052 0.000 0.782 72 I N -7.452 113.079 120.570 -0.065 0.000 3.279 72 I HA 0.507 4.666 4.170 -0.019 0.000 0.315 72 I C -0.805 175.266 176.117 -0.077 0.000 1.187 72 I CA -1.280 59.974 61.300 -0.077 0.000 0.953 72 I CB 2.098 40.030 38.000 -0.114 0.000 1.279 72 I HN -0.501 nan 8.210 nan 0.000 0.465 73 S N 0.203 115.859 115.700 -0.072 0.000 2.608 73 S HA 0.965 5.423 4.470 -0.019 0.000 0.291 73 S C 0.004 174.557 174.600 -0.079 0.000 1.146 73 S CA -0.036 58.125 58.200 -0.064 0.000 1.043 73 S CB 1.504 64.677 63.200 -0.044 0.000 1.037 73 S HN 1.270 nan 8.310 nan 0.000 0.520 74 G N 0.665 109.421 108.800 -0.073 0.000 2.341 74 G HA2 0.332 4.280 3.960 -0.019 0.000 0.293 74 G HA3 0.332 4.280 3.960 -0.019 0.000 0.293 74 G C -2.008 172.850 174.900 -0.069 0.000 1.298 74 G CA -0.894 44.162 45.100 -0.072 0.000 0.868 74 G HN 0.658 nan 8.290 nan 0.000 0.540 75 E N -0.326 119.838 120.200 -0.061 0.000 2.175 75 E HA 0.553 4.892 4.350 -0.019 0.000 0.278 75 E C 0.043 176.605 176.600 -0.063 0.000 0.969 75 E CA -0.704 55.664 56.400 -0.053 0.000 0.796 75 E CB 1.689 31.368 29.700 -0.035 0.000 1.104 75 E HN 0.412 nan 8.360 nan 0.000 0.395 76 V N 7.115 126.988 119.914 -0.068 0.000 2.493 76 V HA -0.036 4.072 4.120 -0.019 0.000 0.292 76 V C 1.206 177.280 176.094 -0.035 0.000 1.016 76 V CA 0.683 62.941 62.300 -0.069 0.000 1.097 76 V CB 0.041 31.823 31.823 -0.069 0.000 0.947 76 V HN 0.716 nan 8.190 nan 0.000 0.479 77 I N 1.112 121.667 120.570 -0.025 0.000 3.939 77 I HA 0.518 4.676 4.170 -0.019 0.000 0.313 77 I C 0.658 176.786 176.117 0.019 0.000 1.274 77 I CA 0.338 61.634 61.300 -0.008 0.000 1.301 77 I CB 0.504 38.495 38.000 -0.016 0.000 1.105 77 I HN 0.642 nan 8.210 nan 0.000 0.427 78 E N 1.572 121.800 120.200 0.046 0.000 2.390 78 E HA 0.558 4.896 4.350 -0.019 0.000 0.280 78 E C -1.537 175.183 176.600 0.199 0.000 0.992 78 E CA -0.807 55.665 56.400 0.120 0.000 0.790 78 E CB 3.115 32.898 29.700 0.139 0.000 1.248 78 E HN 0.094 nan 8.360 nan 0.000 0.447 79 V N 0.635 120.664 119.914 0.192 0.000 2.962 79 V HA 0.578 4.687 4.120 -0.019 0.000 0.313 79 V C -0.559 175.501 176.094 -0.058 0.000 1.099 79 V CA -1.131 61.220 62.300 0.086 0.000 0.971 79 V CB 1.802 33.626 31.823 0.002 0.000 1.028 79 V HN 0.692 nan 8.190 nan 0.000 0.430 80 N N 2.576 120.971 118.700 -0.509 0.000 2.605 80 N HA 0.129 4.858 4.740 -0.019 0.000 0.258 80 N C 1.427 176.723 175.510 -0.356 0.000 1.156 80 N CA 0.642 53.226 53.050 -0.778 0.000 1.008 80 N CB 0.862 38.433 38.487 -1.527 0.000 1.354 80 N HN 1.063 nan 8.380 nan 0.000 0.509 81 T N -1.124 113.328 114.554 -0.171 0.000 2.881 81 T HA -0.094 4.245 4.350 -0.019 0.000 0.270 81 T C 1.773 176.415 174.700 -0.097 0.000 1.068 81 T CA 1.140 63.182 62.100 -0.098 0.000 1.131 81 T CB -0.345 68.503 68.868 -0.033 0.000 0.871 81 T HN 0.324 nan 8.240 nan 0.000 0.479 82 G N 0.390 109.124 108.800 -0.110 0.000 2.776 82 G HA2 0.134 4.083 3.960 -0.019 0.000 0.209 82 G HA3 0.134 4.083 3.960 -0.019 0.000 0.209 82 G C 1.250 176.085 174.900 -0.109 0.000 1.145 82 G CA 0.066 45.117 45.100 -0.081 0.000 0.791 82 G HN 0.410 nan 8.290 nan 0.000 0.530 83 L N 1.480 122.603 121.223 -0.167 0.000 2.131 83 L HA 0.045 4.373 4.340 -0.019 0.000 0.206 83 L C 3.075 179.871 176.870 -0.122 0.000 1.087 83 L CA 2.087 56.826 54.840 -0.168 0.000 0.767 83 L CB -0.798 41.117 42.059 -0.240 0.000 0.917 83 L HN 0.324 nan 8.230 nan 0.000 0.441 84 T N -4.524 109.964 114.554 -0.110 0.000 3.051 84 T HA -0.009 4.330 4.350 -0.019 0.000 0.269 84 T C 1.603 176.294 174.700 -0.015 0.000 1.127 84 T CA 0.845 62.904 62.100 -0.069 0.000 1.107 84 T CB -0.438 68.402 68.868 -0.046 0.000 0.898 84 T HN 0.339 nan 8.240 nan 0.000 0.517 85 G N -0.184 108.602 108.800 -0.023 0.000 2.781 85 G HA2 0.220 4.168 3.960 -0.019 0.000 0.208 85 G HA3 0.220 4.168 3.960 -0.019 0.000 0.208 85 G C 0.750 175.646 174.900 -0.006 0.000 1.099 85 G CA -0.365 44.732 45.100 -0.004 0.000 0.776 85 G HN 0.318 nan 8.290 nan 0.000 0.532 86 K N 0.702 121.088 120.400 -0.023 0.000 3.206 86 K HA 0.286 4.595 4.320 -0.019 0.000 0.180 86 K C -2.131 174.449 176.600 -0.033 0.000 1.088 86 K CA -1.543 54.732 56.287 -0.020 0.000 0.872 86 K CB 1.885 34.373 32.500 -0.019 0.000 0.976 86 K HN -0.026 nan 8.250 nan 0.000 0.564 87 P HA -0.129 nan 4.420 nan 0.000 0.218 87 P C 1.229 178.512 177.300 -0.027 0.000 1.146 87 P CA 1.042 64.116 63.100 -0.042 0.000 0.813 87 P CB 0.311 32.001 31.700 -0.017 0.000 0.778 88 G N -0.465 108.329 108.800 -0.010 0.000 2.498 88 G HA2 -0.223 3.725 3.960 -0.019 0.000 0.219 88 G HA3 -0.223 3.725 3.960 -0.019 0.000 0.219 88 G C 1.383 176.282 174.900 -0.002 0.000 1.119 88 G CA 0.277 45.376 45.100 -0.001 0.000 0.766 88 G HN 0.255 nan 8.290 nan 0.000 0.552 89 L N -0.017 121.200 121.223 -0.010 0.000 2.127 89 L HA -0.093 4.236 4.340 -0.019 0.000 0.211 89 L C 2.732 179.606 176.870 0.006 0.000 1.089 89 L CA 0.757 55.596 54.840 -0.002 0.000 0.757 89 L CB -0.291 41.757 42.059 -0.019 0.000 0.899 89 L HN 0.236 nan 8.230 nan 0.000 0.434 90 I N -0.264 120.300 120.570 -0.009 0.000 2.394 90 I HA -0.273 3.885 4.170 -0.019 0.000 0.251 90 I C 1.856 177.978 176.117 0.009 0.000 1.136 90 I CA 1.437 62.739 61.300 0.003 0.000 1.425 90 I CB -0.342 37.648 38.000 -0.016 0.000 1.079 90 I HN 0.357 nan 8.210 nan 0.000 0.425 91 N N 0.114 118.819 118.700 0.008 0.000 2.173 91 N HA -0.139 4.590 4.740 -0.019 0.000 0.184 91 N C 2.011 177.530 175.510 0.015 0.000 1.025 91 N CA 1.515 54.572 53.050 0.012 0.000 0.852 91 N CB -0.055 38.439 38.487 0.012 0.000 0.998 91 N HN 0.286 nan 8.380 nan 0.000 0.427 92 S N -1.098 114.614 115.700 0.019 0.000 2.377 92 S HA 0.046 4.505 4.470 -0.019 0.000 0.223 92 S C 1.316 175.939 174.600 0.037 0.000 1.030 92 S CA 0.509 58.725 58.200 0.027 0.000 0.970 92 S CB 0.051 63.267 63.200 0.027 0.000 0.830 92 S HN 0.099 nan 8.310 nan 0.000 0.473 93 S N 2.313 118.038 115.700 0.043 0.000 2.327 93 S HA 0.378 4.836 4.470 -0.019 0.000 0.203 93 S C -1.825 172.817 174.600 0.069 0.000 1.326 93 S CA -1.416 56.824 58.200 0.067 0.000 1.248 93 S CB 0.685 63.939 63.200 0.090 0.000 1.199 93 S HN 0.246 nan 8.310 nan 0.000 0.422 94 P HA -0.196 nan 4.420 nan 0.000 0.218 94 P C 0.578 177.891 177.300 0.021 0.000 1.152 94 P CA 1.563 64.620 63.100 -0.072 0.000 0.857 94 P CB -0.148 31.364 31.700 -0.312 0.000 0.787 95 Y N -1.464 118.904 120.300 0.113 0.000 2.509 95 Y HA 0.112 4.649 4.550 -0.021 0.000 0.270 95 Y C 2.695 178.577 175.900 -0.030 0.000 1.103 95 Y CA 0.070 58.048 58.100 -0.204 0.000 1.278 95 Y CB 0.041 38.235 38.460 -0.445 0.000 1.087 95 Y HN -0.090 nan 8.280 nan 0.000 0.542 96 E N 0.100 120.447 120.200 0.245 0.000 2.225 96 E HA -0.019 4.320 4.350 -0.019 0.000 0.202 96 E C 1.113 177.965 176.600 0.421 0.000 0.987 96 E CA 0.588 57.143 56.400 0.258 0.000 1.010 96 E CB -0.286 29.508 29.700 0.157 0.000 1.464 96 E HN 0.237 nan 8.360 nan 0.000 0.508 97 D N 0.388 120.966 120.400 0.296 0.000 2.312 97 D HA -0.030 4.599 4.640 -0.019 0.000 0.211 97 D C 1.487 177.874 176.300 0.144 0.000 0.964 97 D CA 0.685 54.846 54.000 0.268 0.000 0.877 97 D CB -0.155 40.733 40.800 0.148 0.000 0.924 97 D HN 0.259 nan 8.370 nan 0.000 0.515 98 G N 0.753 109.662 108.800 0.182 0.000 2.985 98 G HA2 -0.066 3.882 3.960 -0.019 0.000 0.209 98 G HA3 -0.066 3.882 3.960 -0.019 0.000 0.209 98 G C 0.663 175.647 174.900 0.141 0.000 1.165 98 G CA -0.557 44.601 45.100 0.096 0.000 0.776 98 G HN 0.230 nan 8.290 nan 0.000 0.541 99 W N 0.178 121.626 121.300 0.247 0.000 2.293 99 W HA 0.231 4.879 4.660 -0.020 0.000 0.342 99 W C 0.341 176.891 176.519 0.053 0.000 1.274 99 W CA -0.588 56.894 57.345 0.229 0.000 1.290 99 W CB 0.303 29.942 29.460 0.298 0.000 1.176 99 W HN 0.031 nan 8.180 nan 0.000 0.570 100 M N 3.617 123.242 119.600 0.042 0.000 2.556 100 M HA 0.174 4.643 4.480 -0.019 0.000 0.259 100 M C 0.730 177.009 176.300 -0.036 0.000 1.175 100 M CA 1.065 56.290 55.300 -0.126 0.000 1.202 100 M CB 0.057 32.663 32.600 0.010 0.000 1.298 100 M HN 0.474 nan 8.290 nan 0.000 0.492 101 I N -2.615 118.059 120.570 0.173 0.000 3.174 101 I HA 0.555 4.714 4.170 -0.019 0.000 0.313 101 I C -1.448 174.786 176.117 0.195 0.000 1.155 101 I CA -1.090 60.316 61.300 0.176 0.000 0.977 101 I CB 2.368 40.258 38.000 -0.183 0.000 1.248 101 I HN -0.101 nan 8.210 nan 0.000 0.453 102 K N 3.722 124.186 120.400 0.107 0.000 2.443 102 K HA 0.714 5.022 4.320 -0.019 0.000 0.252 102 K C -1.166 175.395 176.600 -0.065 0.000 0.933 102 K CA -0.599 55.670 56.287 -0.030 0.000 0.792 102 K CB 2.894 35.334 32.500 -0.099 0.000 1.185 102 K HN 0.734 nan 8.250 nan 0.000 0.425 103 I N -1.570 118.943 120.570 -0.094 0.000 3.145 103 I HA 0.536 4.695 4.170 -0.019 0.000 0.313 103 I C -1.220 174.854 176.117 -0.073 0.000 1.122 103 I CA -1.095 60.147 61.300 -0.097 0.000 0.987 103 I CB 2.133 40.048 38.000 -0.142 0.000 1.236 103 I HN 0.364 nan 8.210 nan 0.000 0.453 104 K N 3.517 123.878 120.400 -0.064 0.000 2.334 104 K HA 0.564 4.873 4.320 -0.019 0.000 0.265 104 K C -2.634 173.927 176.600 -0.064 0.000 1.039 104 K CA -1.676 54.584 56.287 -0.045 0.000 0.920 104 K CB 1.134 33.617 32.500 -0.029 0.000 1.160 104 K HN 0.360 nan 8.250 nan 0.000 0.451 105 P HA -0.017 nan 4.420 nan 0.000 0.265 105 P C -0.278 176.982 177.300 -0.067 0.000 1.187 105 P CA -0.017 63.016 63.100 -0.112 0.000 0.766 105 P CB 1.007 32.595 31.700 -0.186 0.000 0.820 106 T N -0.529 113.986 114.554 -0.064 0.000 3.042 106 T HA 0.041 4.380 4.350 -0.019 0.000 0.245 106 T C 0.682 175.360 174.700 -0.037 0.000 1.029 106 T CA 0.771 62.845 62.100 -0.043 0.000 1.120 106 T CB 0.095 68.939 68.868 -0.040 0.000 0.917 106 T HN 0.366 nan 8.240 nan 0.000 0.467 107 S N 1.339 117.011 115.700 -0.048 0.000 2.216 107 S HA 0.362 4.821 4.470 -0.019 0.000 0.156 107 S C -2.427 172.143 174.600 -0.051 0.000 1.665 107 S CA -1.322 56.855 58.200 -0.039 0.000 1.262 107 S CB 0.870 64.050 63.200 -0.033 0.000 1.207 107 S HN -0.059 nan 8.310 nan 0.000 0.427 108 P HA -0.109 nan 4.420 nan 0.000 0.219 108 P C 0.491 177.770 177.300 -0.036 0.000 1.144 108 P CA 1.141 64.208 63.100 -0.056 0.000 0.806 108 P CB 0.094 31.797 31.700 0.004 0.000 0.771 109 D N -0.765 119.621 120.400 -0.024 0.000 2.264 109 D HA -0.130 4.498 4.640 -0.019 0.000 0.208 109 D C 1.677 177.963 176.300 -0.024 0.000 0.966 109 D CA 0.822 54.812 54.000 -0.017 0.000 0.864 109 D CB -0.456 40.337 40.800 -0.012 0.000 0.933 109 D HN 0.345 nan 8.370 nan 0.000 0.499 110 E N -0.093 120.084 120.200 -0.037 0.000 2.265 110 E HA -0.091 4.248 4.350 -0.019 0.000 0.196 110 E C 1.712 178.287 176.600 -0.042 0.000 0.996 110 E CA 0.266 56.643 56.400 -0.040 0.000 0.832 110 E CB -0.047 29.623 29.700 -0.050 0.000 0.756 110 E HN 0.339 nan 8.360 nan 0.000 0.491 111 L N 0.791 121.985 121.223 -0.048 0.000 2.549 111 L HA -0.152 4.177 4.340 -0.019 0.000 0.229 111 L C 1.742 178.602 176.870 -0.017 0.000 1.158 111 L CA 0.800 55.615 54.840 -0.041 0.000 0.842 111 L CB -0.128 41.906 42.059 -0.041 0.000 0.952 111 L HN 0.130 nan 8.230 nan 0.000 0.452 112 E N -0.802 119.391 120.200 -0.013 0.000 2.190 112 E HA -0.103 4.236 4.350 -0.019 0.000 0.191 112 E C 2.208 178.805 176.600 -0.006 0.000 0.978 112 E CA 1.044 57.442 56.400 -0.004 0.000 0.839 112 E CB 0.146 29.845 29.700 -0.002 0.000 0.787 112 E HN 0.441 nan 8.360 nan 0.000 0.473 113 S N 0.528 116.220 115.700 -0.013 0.000 2.489 113 S HA 0.025 4.483 4.470 -0.019 0.000 0.228 113 S C 1.048 175.636 174.600 -0.020 0.000 0.995 113 S CA -0.019 58.172 58.200 -0.015 0.000 0.934 113 S CB -0.293 62.896 63.200 -0.019 0.000 0.771 113 S HN 0.030 nan 8.310 nan 0.000 0.522 114 L N 1.159 122.370 121.223 -0.020 0.000 2.474 114 L HA 0.277 4.605 4.340 -0.019 0.000 0.259 114 L C 0.282 177.156 176.870 0.008 0.000 1.232 114 L CA -0.423 54.406 54.840 -0.018 0.000 0.821 114 L CB 0.143 42.188 42.059 -0.023 0.000 1.108 114 L HN 0.212 nan 8.230 nan 0.000 0.495 115 L N 0.357 121.601 121.223 0.036 0.000 2.357 115 L HA 0.427 4.755 4.340 -0.019 0.000 0.273 115 L C 0.748 177.732 176.870 0.189 0.000 1.080 115 L CA -0.383 54.511 54.840 0.090 0.000 0.803 115 L CB 1.066 43.175 42.059 0.084 0.000 1.174 115 L HN 0.618 nan 8.230 nan 0.000 0.443 116 G N 0.433 109.328 108.800 0.158 0.000 2.562 116 G HA2 0.392 4.341 3.960 -0.019 0.000 0.275 116 G HA3 0.392 4.341 3.960 -0.019 0.000 0.275 116 G C 0.872 175.924 174.900 0.253 0.000 1.196 116 G CA 0.097 45.306 45.100 0.182 0.000 0.908 116 G HN 0.838 nan 8.290 nan 0.000 0.524 117 A N 0.260 123.237 122.820 0.261 0.000 1.917 117 A HA -0.122 4.186 4.320 -0.019 0.000 0.219 117 A C 2.217 179.853 177.584 0.086 0.000 1.182 117 A CA 2.249 54.397 52.037 0.186 0.000 0.633 117 A CB -0.505 18.598 19.000 0.170 0.000 0.819 117 A HN 0.685 nan 8.150 nan 0.000 0.448 118 K N -0.379 120.071 120.400 0.083 0.000 1.985 118 K HA -0.225 4.084 4.320 -0.019 0.000 0.210 118 K C 1.928 178.564 176.600 0.061 0.000 1.047 118 K CA 1.902 58.224 56.287 0.057 0.000 0.932 118 K CB -0.192 32.337 32.500 0.049 0.000 0.716 118 K HN 0.485 nan 8.250 nan 0.000 0.439 119 E N -0.337 119.911 120.200 0.081 0.000 2.110 119 E HA -0.216 4.123 4.350 -0.019 0.000 0.193 119 E C 1.766 178.431 176.600 0.107 0.000 0.988 119 E CA 1.326 57.777 56.400 0.086 0.000 0.804 119 E CB -0.390 29.356 29.700 0.076 0.000 0.745 119 E HN 0.381 nan 8.360 nan 0.000 0.458 120 Y N 1.640 121.917 120.300 -0.038 0.000 2.128 120 Y HA -0.261 4.281 4.550 -0.014 0.000 0.284 120 Y C 2.241 178.132 175.900 -0.014 0.000 1.154 120 Y CA 1.960 60.005 58.100 -0.091 0.000 1.149 120 Y CB -0.658 37.551 38.460 -0.419 0.000 0.976 120 Y HN -0.024 nan 8.280 nan 0.000 0.505 121 T N 1.387 115.863 114.554 -0.130 0.000 2.720 121 T HA -0.225 4.114 4.350 -0.019 0.000 0.268 121 T C 1.786 176.424 174.700 -0.104 0.000 1.037 121 T CA 2.055 64.064 62.100 -0.152 0.000 1.144 121 T CB -0.301 68.543 68.868 -0.041 0.000 0.864 121 T HN 0.570 nan 8.240 nan 0.000 0.444 122 K N 0.439 120.825 120.400 -0.023 0.000 2.155 122 K HA -0.008 4.301 4.320 -0.019 0.000 0.203 122 K C 2.079 178.693 176.600 0.023 0.000 1.052 122 K CA 0.983 57.274 56.287 0.007 0.000 0.948 122 K CB -0.568 31.953 32.500 0.036 0.000 0.728 122 K HN 0.347 nan 8.250 nan 0.000 0.448 123 F N 2.074 121.941 119.950 -0.139 0.000 2.186 123 F HA -0.112 4.406 4.527 -0.015 0.000 0.299 123 F C 1.831 177.521 175.800 -0.184 0.000 1.090 123 F CA 1.029 58.951 58.000 -0.130 0.000 1.307 123 F CB -0.268 38.664 39.000 -0.115 0.000 1.019 123 F HN 0.057 nan 8.300 nan 0.000 0.489 124 C N 0.545 119.697 119.300 -0.247 0.000 2.432 124 C HA -0.093 4.356 4.460 -0.019 0.000 0.282 124 C C 2.548 177.437 174.990 -0.169 0.000 1.388 124 C CA 1.051 59.839 59.018 -0.383 0.000 1.777 124 C CB -1.260 26.131 27.740 -0.582 0.000 1.882 124 C HN 0.531 nan 8.230 nan 0.000 0.520 125 E N 0.346 120.477 120.200 -0.114 0.000 2.158 125 E HA -0.149 4.189 4.350 -0.019 0.000 0.191 125 E C 2.347 178.920 176.600 -0.045 0.000 0.982 125 E CA 0.446 56.818 56.400 -0.048 0.000 0.823 125 E CB -0.166 29.518 29.700 -0.028 0.000 0.766 125 E HN 0.598 nan 8.360 nan 0.000 0.468 126 E N 1.619 121.768 120.200 -0.085 0.000 2.072 126 E HA -0.227 4.111 4.350 -0.019 0.000 0.191 126 E C 1.528 178.136 176.600 0.014 0.000 0.985 126 E CA 1.089 57.462 56.400 -0.045 0.000 0.801 126 E CB 0.132 29.758 29.700 -0.123 0.000 0.750 126 E HN 0.324 nan 8.360 nan 0.000 0.452 127 E N 0.264 120.385 120.200 -0.131 0.000 2.107 127 E HA -0.144 4.194 4.350 -0.019 0.000 0.191 127 E C 1.590 178.234 176.600 0.074 0.000 0.982 127 E CA 1.120 57.506 56.400 -0.023 0.000 0.809 127 E CB 0.008 29.607 29.700 -0.168 0.000 0.756 127 E HN 0.280 nan 8.360 nan 0.000 0.459 128 D N 0.663 121.085 120.400 0.037 0.000 2.317 128 D HA 0.041 4.669 4.640 -0.019 0.000 0.211 128 D C 0.557 176.801 176.300 -0.093 0.000 0.966 128 D CA 0.288 54.308 54.000 0.033 0.000 0.876 128 D CB -0.090 40.767 40.800 0.096 0.000 0.927 128 D HN 0.056 nan 8.370 nan 0.000 0.519 129 A N 0.714 123.447 122.820 -0.145 0.000 2.406 129 A HA 0.510 4.819 4.320 -0.019 0.000 0.243 129 A C 0.518 177.762 177.584 -0.567 0.000 1.082 129 A CA -0.050 51.846 52.037 -0.235 0.000 0.786 129 A CB 0.260 19.195 19.000 -0.108 0.000 1.029 129 A HN 0.163 nan 8.150 nan 0.000 0.495 130 A N 1.132 123.724 122.820 -0.379 0.000 2.407 130 A HA 0.595 4.904 4.320 -0.019 0.000 0.248 130 A C 0.122 177.459 177.584 -0.411 0.000 1.082 130 A CA -0.132 51.688 52.037 -0.362 0.000 0.785 130 A CB -0.056 18.853 19.000 -0.151 0.000 1.020 130 A HN 0.911 nan 8.150 nan 0.000 0.489 131 H N 0.000 119.063 119.070 -0.011 0.000 2.539 131 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 131 H CA 0.000 56.042 56.048 -0.011 0.000 1.023 131 H CB 0.000 29.755 29.762 -0.013 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496