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 2hs9_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.638 176.600 0.063 0.000 0.988 1 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 1 K CB 0.000 32.412 32.500 -0.146 0.000 1.064 2 V N 4.993 124.900 119.914 -0.011 0.000 2.415 2 V HA 0.284 4.397 4.120 -0.011 0.000 0.267 2 V C -0.200 175.896 176.094 0.004 0.000 1.042 2 V CA 0.059 62.390 62.300 0.052 0.000 1.000 2 V CB -0.475 31.360 31.823 0.019 0.000 1.015 2 V HN 0.497 nan 8.190 nan 0.000 0.478 3 F N 3.248 123.246 119.950 0.079 0.000 2.410 3 F HA 0.645 5.174 4.527 0.003 0.000 0.349 3 F C 1.119 176.999 175.800 0.133 0.000 1.117 3 F CA 0.099 58.122 58.000 0.038 0.000 1.104 3 F CB 1.430 40.390 39.000 -0.066 0.000 1.122 3 F HN 0.588 nan 8.300 nan 0.000 0.483 4 G N 2.593 111.505 108.800 0.187 0.000 2.522 4 G HA2 0.275 4.228 3.960 -0.011 0.000 0.304 4 G HA3 0.275 4.228 3.960 -0.011 0.000 0.304 4 G C 0.692 175.695 174.900 0.172 0.000 1.210 4 G CA -0.575 44.650 45.100 0.209 0.000 0.960 4 G HN 0.683 nan 8.290 nan 0.000 0.497 5 R N -0.656 120.001 120.500 0.261 0.000 2.080 5 R HA -0.126 4.208 4.340 -0.011 0.000 0.236 5 R C 2.338 178.686 176.300 0.080 0.000 1.137 5 R CA 2.489 58.753 56.100 0.274 0.000 0.943 5 R CB -1.105 29.357 30.300 0.269 0.000 0.846 5 R HN 0.464 nan 8.270 nan 0.000 0.431 6 c N 0.103 118.748 118.600 0.074 0.000 2.450 6 c HA 0.052 4.615 4.570 -0.011 0.000 0.279 6 c C 2.505 176.608 174.090 0.022 0.000 1.335 6 c CA 0.783 57.139 56.329 0.044 0.000 1.749 6 c CB -0.733 41.802 42.510 0.043 0.000 1.963 6 c HN 0.667 nan 8.230 nan 0.000 0.501 7 E N 0.422 120.639 120.200 0.028 0.000 2.112 7 E HA -0.158 4.185 4.350 -0.011 0.000 0.190 7 E C 2.028 178.716 176.600 0.147 0.000 0.979 7 E CA 0.671 57.104 56.400 0.055 0.000 0.814 7 E CB -0.069 29.631 29.700 0.001 0.000 0.762 7 E HN 0.514 nan 8.360 nan 0.000 0.460 8 L N 0.366 121.617 121.223 0.047 0.000 2.072 8 L HA 0.032 4.365 4.340 -0.011 0.000 0.205 8 L C 2.119 178.877 176.870 -0.187 0.000 1.079 8 L CA 1.984 56.732 54.840 -0.152 0.000 0.752 8 L CB -0.322 41.275 42.059 -0.770 0.000 0.906 8 L HN 0.114 nan 8.230 nan 0.000 0.436 9 A N -0.824 121.901 122.820 -0.157 0.000 2.016 9 A HA 0.167 4.480 4.320 -0.011 0.000 0.217 9 A C 2.361 179.929 177.584 -0.027 0.000 1.162 9 A CA 1.017 53.001 52.037 -0.088 0.000 0.662 9 A CB -0.837 18.139 19.000 -0.041 0.000 0.812 9 A HN 0.504 nan 8.150 nan 0.000 0.450 10 A N -0.115 122.703 122.820 -0.003 0.000 1.969 10 A HA 0.226 4.539 4.320 -0.011 0.000 0.218 10 A C 2.328 179.920 177.584 0.014 0.000 1.169 10 A CA 1.781 53.823 52.037 0.008 0.000 0.635 10 A CB -0.614 18.395 19.000 0.015 0.000 0.810 10 A HN 0.911 nan 8.150 nan 0.000 0.445 11 A N -1.001 121.861 122.820 0.070 0.000 1.975 11 A HA 0.160 4.473 4.320 -0.011 0.000 0.215 11 A C 2.105 179.822 177.584 0.221 0.000 1.170 11 A CA 1.132 53.284 52.037 0.190 0.000 0.656 11 A CB -0.373 18.848 19.000 0.368 0.000 0.821 11 A HN 0.471 nan 8.150 nan 0.000 0.449 12 M N -0.992 118.622 119.600 0.023 0.000 2.394 12 M HA -0.038 4.435 4.480 -0.011 0.000 0.264 12 M C 2.070 178.295 176.300 -0.125 0.000 1.073 12 M CA 1.228 56.475 55.300 -0.088 0.000 1.111 12 M CB -0.128 32.363 32.600 -0.181 0.000 1.401 12 M HN 0.393 nan 8.290 nan 0.000 0.448 13 K N 0.631 120.984 120.400 -0.077 0.000 2.116 13 K HA -0.084 4.229 4.320 -0.011 0.000 0.203 13 K C 2.038 178.575 176.600 -0.105 0.000 1.052 13 K CA 0.860 57.100 56.287 -0.078 0.000 0.952 13 K CB 0.142 32.620 32.500 -0.037 0.000 0.729 13 K HN 0.111 nan 8.250 nan 0.000 0.446 14 R N -0.385 120.034 120.500 -0.136 0.000 2.310 14 R HA -0.015 4.318 4.340 -0.011 0.000 0.202 14 R C 0.289 176.332 176.300 -0.429 0.000 0.933 14 R CA 0.614 56.568 56.100 -0.244 0.000 1.054 14 R CB 0.079 30.220 30.300 -0.266 0.000 0.985 14 R HN 0.333 nan 8.270 nan 0.000 0.489 15 H N -1.308 117.673 119.070 -0.149 0.000 2.551 15 H HA 0.245 4.793 4.556 -0.013 0.000 0.271 15 H C 0.843 176.024 175.328 -0.245 0.000 0.984 15 H CA 0.662 56.595 56.048 -0.193 0.000 1.164 15 H CB 1.241 30.874 29.762 -0.214 0.000 1.437 15 H HN 0.439 nan 8.280 nan 0.000 0.550 16 G N 0.969 109.666 108.800 -0.171 0.000 2.160 16 G HA2 -0.264 3.689 3.960 -0.011 0.000 0.244 16 G HA3 -0.264 3.689 3.960 -0.011 0.000 0.244 16 G C 0.691 175.416 174.900 -0.292 0.000 1.022 16 G CA 0.415 45.403 45.100 -0.186 0.000 0.741 16 G HN 0.425 nan 8.290 nan 0.000 0.508 17 L N -0.156 120.830 121.223 -0.395 0.000 2.585 17 L HA 0.197 4.530 4.340 -0.011 0.000 0.226 17 L C 1.168 177.807 176.870 -0.385 0.000 1.113 17 L CA 0.034 54.464 54.840 -0.683 0.000 0.876 17 L CB 0.145 41.442 42.059 -1.271 0.000 1.072 17 L HN 0.269 nan 8.230 nan 0.000 0.468 18 D N 1.840 122.155 120.400 -0.143 0.000 2.368 18 D HA -0.086 4.547 4.640 -0.011 0.000 0.268 18 D C 0.412 176.773 176.300 0.102 0.000 1.298 18 D CA 0.402 54.412 54.000 0.017 0.000 0.938 18 D CB 0.070 40.875 40.800 0.009 0.000 1.101 18 D HN 0.054 nan 8.370 nan 0.000 0.509 19 N N 2.759 121.583 118.700 0.207 0.000 2.735 19 N HA -0.307 4.426 4.740 -0.011 0.000 0.248 19 N C -0.930 174.714 175.510 0.224 0.000 1.083 19 N CA 0.375 53.550 53.050 0.208 0.000 0.703 19 N CB -2.003 36.549 38.487 0.109 0.000 1.005 19 N HN 0.545 nan 8.380 nan 0.000 0.550 20 Y N 1.872 122.286 120.300 0.190 0.000 2.393 20 Y HA 0.173 4.717 4.550 -0.010 0.000 0.338 20 Y C 1.207 177.276 175.900 0.282 0.000 1.029 20 Y CA -0.056 58.119 58.100 0.124 0.000 1.239 20 Y CB 0.528 38.949 38.460 -0.065 0.000 1.170 20 Y HN 0.113 nan 8.280 nan 0.000 0.515 21 R N 4.074 124.389 120.500 -0.308 0.000 3.641 21 R HA -0.227 4.106 4.340 -0.011 0.000 0.286 21 R C 1.079 177.386 176.300 0.010 0.000 1.153 21 R CA 0.974 56.991 56.100 -0.138 0.000 0.775 21 R CB -2.216 28.049 30.300 -0.058 0.000 1.215 21 R HN 1.409 nan 8.270 nan 0.000 0.474 22 G N -1.163 107.642 108.800 0.008 0.000 2.304 22 G HA2 -0.405 3.548 3.960 -0.011 0.000 0.252 22 G HA3 -0.405 3.548 3.960 -0.011 0.000 0.252 22 G C 0.092 174.976 174.900 -0.026 0.000 1.014 22 G CA 0.530 45.602 45.100 -0.046 0.000 0.619 22 G HN 0.380 nan 8.290 nan 0.000 0.525 23 Y N 3.028 123.398 120.300 0.117 0.000 2.569 23 Y HA 0.409 4.953 4.550 -0.011 0.000 0.332 23 Y C 1.535 177.528 175.900 0.154 0.000 1.120 23 Y CA 0.188 58.298 58.100 0.017 0.000 1.416 23 Y CB 0.625 38.924 38.460 -0.269 0.000 1.210 23 Y HN 0.428 nan 8.280 nan 0.000 0.528 24 S N 2.853 118.648 115.700 0.159 0.000 2.584 24 S HA 0.014 4.478 4.470 -0.011 0.000 0.270 24 S C 1.022 175.770 174.600 0.247 0.000 1.346 24 S CA -0.856 57.456 58.200 0.188 0.000 1.018 24 S CB 0.817 64.091 63.200 0.123 0.000 0.899 24 S HN 0.755 nan 8.310 nan 0.000 0.542 25 L N 2.447 123.859 121.223 0.315 0.000 2.131 25 L HA 0.133 4.466 4.340 -0.011 0.000 0.210 25 L C 2.323 179.332 176.870 0.231 0.000 1.092 25 L CA 2.243 57.328 54.840 0.409 0.000 0.759 25 L CB -1.348 40.833 42.059 0.204 0.000 0.903 25 L HN 0.991 nan 8.230 nan 0.000 0.435 26 G N -0.935 107.949 108.800 0.140 0.000 2.448 26 G HA2 -0.275 3.678 3.960 -0.011 0.000 0.219 26 G HA3 -0.275 3.678 3.960 -0.011 0.000 0.219 26 G C 1.405 176.210 174.900 -0.157 0.000 1.127 26 G CA 0.686 45.856 45.100 0.116 0.000 0.766 26 G HN 0.450 nan 8.290 nan 0.000 0.552 27 N N 0.343 118.889 118.700 -0.257 0.000 2.223 27 N HA -0.099 4.634 4.740 -0.011 0.000 0.185 27 N C 1.807 176.827 175.510 -0.818 0.000 1.016 27 N CA 1.000 53.703 53.050 -0.579 0.000 0.863 27 N CB -0.327 37.636 38.487 -0.873 0.000 0.983 27 N HN 0.663 nan 8.380 nan 0.000 0.429 28 W N 0.587 121.675 121.300 -0.353 0.000 2.453 28 W HA 0.056 4.709 4.660 -0.012 0.000 0.289 28 W C 2.026 178.311 176.519 -0.391 0.000 1.215 28 W CA -0.090 57.011 57.345 -0.407 0.000 1.297 28 W CB -0.386 28.888 29.460 -0.311 0.000 1.113 28 W HN -0.197 nan 8.180 nan 0.000 0.551 29 V N -0.581 119.246 119.914 -0.145 0.000 2.871 29 V HA -0.227 3.886 4.120 -0.011 0.000 0.256 29 V C 1.943 177.725 176.094 -0.520 0.000 1.082 29 V CA 1.420 63.605 62.300 -0.192 0.000 1.105 29 V CB -0.866 30.939 31.823 -0.030 0.000 0.713 29 V HN 0.432 nan 8.190 nan 0.000 0.473 30 c N 0.835 118.801 118.600 -1.056 0.000 2.522 30 c HA 0.173 4.737 4.570 -0.011 0.000 0.280 30 c C 3.038 176.523 174.090 -1.008 0.000 1.303 30 c CA 0.805 56.117 56.329 -1.695 0.000 1.709 30 c CB -0.874 40.330 42.510 -2.177 0.000 2.071 30 c HN 0.517 nan 8.230 nan 0.000 0.492 31 A N 0.430 122.879 122.820 -0.620 0.000 2.015 31 A HA 0.241 4.554 4.320 -0.011 0.000 0.219 31 A C 2.413 179.801 177.584 -0.326 0.000 1.163 31 A CA 1.827 53.626 52.037 -0.396 0.000 0.646 31 A CB -0.940 17.737 19.000 -0.540 0.000 0.806 31 A HN 0.867 nan 8.150 nan 0.000 0.448 32 A N 0.107 122.752 122.820 -0.292 0.000 1.930 32 A HA -0.119 4.194 4.320 -0.011 0.000 0.217 32 A C 2.049 179.618 177.584 -0.025 0.000 1.175 32 A CA 2.174 54.148 52.037 -0.105 0.000 0.627 32 A CB -0.302 18.685 19.000 -0.023 0.000 0.815 32 A HN 0.456 nan 8.150 nan 0.000 0.443 33 K N -1.387 118.866 120.400 -0.245 0.000 2.243 33 K HA 0.069 4.382 4.320 -0.011 0.000 0.201 33 K C 1.098 177.543 176.600 -0.259 0.000 1.051 33 K CA 1.102 57.043 56.287 -0.577 0.000 0.970 33 K CB -0.351 31.597 32.500 -0.921 0.000 0.755 33 K HN 0.313 nan 8.250 nan 0.000 0.465 34 F N 1.104 120.971 119.950 -0.139 0.000 2.473 34 F HA 0.216 4.737 4.527 -0.011 0.000 0.294 34 F C 1.972 177.752 175.800 -0.034 0.000 1.103 34 F CA 0.350 58.309 58.000 -0.069 0.000 1.442 34 F CB -0.261 38.715 39.000 -0.040 0.000 1.097 34 F HN 0.036 nan 8.300 nan 0.000 0.547 35 E N 0.107 120.380 120.200 0.122 0.000 2.016 35 E HA -0.097 4.246 4.350 -0.011 0.000 0.190 35 E C 2.046 178.691 176.600 0.076 0.000 0.985 35 E CA 1.851 58.317 56.400 0.110 0.000 0.802 35 E CB -0.450 29.314 29.700 0.106 0.000 0.762 35 E HN 0.341 nan 8.360 nan 0.000 0.448 36 S N -0.003 115.721 115.700 0.041 0.000 2.603 36 S HA 0.053 4.516 4.470 -0.011 0.000 0.232 36 S C 0.555 175.165 174.600 0.017 0.000 1.016 36 S CA 0.099 58.322 58.200 0.040 0.000 0.976 36 S CB 0.150 63.378 63.200 0.047 0.000 0.921 36 S HN 0.151 nan 8.310 nan 0.000 0.516 37 N N 1.556 120.222 118.700 -0.057 0.000 2.725 37 N HA -0.234 4.499 4.740 -0.011 0.000 0.251 37 N C -0.635 174.748 175.510 -0.212 0.000 1.031 37 N CA 0.918 53.834 53.050 -0.223 0.000 0.720 37 N CB -2.356 36.072 38.487 -0.098 0.000 0.930 37 N HN 0.521 nan 8.380 nan 0.000 0.543 38 F N -3.260 116.677 119.950 -0.021 0.000 3.093 38 F HA -0.256 4.264 4.527 -0.013 0.000 0.287 38 F C 0.788 176.625 175.800 0.062 0.000 0.882 38 F CA 0.665 58.664 58.000 -0.001 0.000 1.063 38 F CB -2.330 36.716 39.000 0.077 0.000 1.097 38 F HN 0.417 nan 8.300 nan 0.000 0.604 39 N N 0.193 119.007 118.700 0.190 0.000 2.425 39 N HA 0.309 5.042 4.740 -0.011 0.000 0.268 39 N C 0.949 176.522 175.510 0.105 0.000 0.991 39 N CA 0.585 53.724 53.050 0.149 0.000 0.931 39 N CB 1.466 40.010 38.487 0.096 0.000 1.130 39 N HN 0.140 nan 8.380 nan 0.000 0.493 40 T N 1.978 116.612 114.554 0.133 0.000 3.043 40 T HA 0.040 4.383 4.350 -0.011 0.000 0.263 40 T C 0.943 175.686 174.700 0.071 0.000 1.094 40 T CA 1.391 63.543 62.100 0.087 0.000 1.127 40 T CB 0.153 69.121 68.868 0.167 0.000 0.905 40 T HN 0.590 nan 8.240 nan 0.000 0.490 41 Q N 0.046 119.891 119.800 0.073 0.000 2.319 41 Q HA 0.448 4.781 4.340 -0.011 0.000 0.209 41 Q C 0.616 176.634 176.000 0.030 0.000 0.884 41 Q CA -0.246 55.590 55.803 0.056 0.000 0.938 41 Q CB 0.544 29.314 28.738 0.053 0.000 1.098 41 Q HN 0.476 nan 8.270 nan 0.000 0.517 42 A N 1.649 124.485 122.820 0.026 0.000 2.454 42 A HA 0.337 4.650 4.320 -0.011 0.000 0.260 42 A C 0.017 177.577 177.584 -0.040 0.000 1.106 42 A CA 0.061 52.097 52.037 -0.000 0.000 0.780 42 A CB 0.034 19.043 19.000 0.015 0.000 1.044 42 A HN 0.174 nan 8.150 nan 0.000 0.498 43 T N 1.136 115.633 114.554 -0.096 0.000 2.879 43 T HA 0.586 4.929 4.350 -0.011 0.000 0.290 43 T C -0.823 173.764 174.700 -0.188 0.000 0.993 43 T CA -1.030 60.934 62.100 -0.227 0.000 0.975 43 T CB 1.127 69.775 68.868 -0.367 0.000 0.981 43 T HN 0.565 nan 8.240 nan 0.000 0.439 44 N N 1.645 120.240 118.700 -0.175 0.000 2.269 44 N HA 0.454 5.187 4.740 -0.011 0.000 0.304 44 N C -0.636 174.821 175.510 -0.089 0.000 1.072 44 N CA -0.913 52.079 53.050 -0.096 0.000 0.802 44 N CB 2.638 41.098 38.487 -0.044 0.000 1.348 44 N HN 0.548 nan 8.380 nan 0.000 0.484 45 R N 1.484 121.952 120.500 -0.052 0.000 2.491 45 R HA 0.150 4.483 4.340 -0.011 0.000 0.283 45 R C -0.428 175.872 176.300 0.000 0.000 1.072 45 R CA 0.110 56.196 56.100 -0.023 0.000 1.048 45 R CB -0.111 30.182 30.300 -0.010 0.000 0.983 45 R HN 0.473 nan 8.270 nan 0.000 0.450 46 N N 1.726 120.439 118.700 0.021 0.000 2.498 46 N HA 0.043 4.776 4.740 -0.011 0.000 0.287 46 N C 0.506 176.036 175.510 0.033 0.000 1.097 46 N CA 0.354 53.424 53.050 0.034 0.000 0.973 46 N CB 1.760 40.280 38.487 0.055 0.000 1.153 46 N HN 0.813 nan 8.380 nan 0.000 0.472 47 T N -1.767 112.806 114.554 0.030 0.000 2.833 47 T HA -0.185 4.158 4.350 -0.011 0.000 0.269 47 T C 0.998 175.716 174.700 0.031 0.000 1.054 47 T CA 1.250 63.366 62.100 0.026 0.000 1.135 47 T CB -0.170 68.712 68.868 0.023 0.000 0.869 47 T HN 0.591 nan 8.240 nan 0.000 0.466 48 D N 1.040 121.463 120.400 0.039 0.000 2.378 48 D HA 0.180 4.813 4.640 -0.011 0.000 0.227 48 D C 1.663 177.988 176.300 0.042 0.000 1.012 48 D CA 0.815 54.839 54.000 0.040 0.000 0.905 48 D CB -0.784 40.045 40.800 0.049 0.000 0.895 48 D HN 0.725 nan 8.370 nan 0.000 0.532 49 G N -0.232 108.595 108.800 0.045 0.000 2.184 49 G HA2 -0.229 3.724 3.960 -0.011 0.000 0.206 49 G HA3 -0.229 3.724 3.960 -0.011 0.000 0.206 49 G C 0.359 175.300 174.900 0.068 0.000 0.995 49 G CA 0.294 45.423 45.100 0.049 0.000 0.651 49 G HN 0.792 nan 8.290 nan 0.000 0.511 50 S N -0.619 115.131 115.700 0.082 0.000 2.738 50 S HA 0.863 5.326 4.470 -0.011 0.000 0.284 50 S C -0.080 174.590 174.600 0.117 0.000 1.146 50 S CA 0.359 58.627 58.200 0.114 0.000 0.997 50 S CB 2.384 65.664 63.200 0.133 0.000 1.081 50 S HN 0.543 nan 8.310 nan 0.000 0.553 51 T N 1.120 115.783 114.554 0.182 0.000 2.908 51 T HA 0.509 4.852 4.350 -0.011 0.000 0.290 51 T C -1.575 173.220 174.700 0.160 0.000 1.034 51 T CA -0.634 61.529 62.100 0.104 0.000 1.010 51 T CB 1.280 70.146 68.868 -0.004 0.000 1.068 51 T HN 0.612 nan 8.240 nan 0.000 0.481 52 D N 1.402 121.794 120.400 -0.013 0.000 2.232 52 D HA 0.453 5.086 4.640 -0.011 0.000 0.242 52 D C -0.921 175.309 176.300 -0.117 0.000 1.093 52 D CA 0.151 54.171 54.000 0.034 0.000 0.845 52 D CB 0.788 41.600 40.800 0.019 0.000 1.124 52 D HN 0.374 nan 8.370 nan 0.000 0.467 53 Y N 0.158 120.478 120.300 0.033 0.000 2.536 53 Y HA 0.553 5.096 4.550 -0.013 0.000 0.347 53 Y C 0.929 176.844 175.900 0.025 0.000 1.000 53 Y CA -0.606 57.511 58.100 0.028 0.000 1.051 53 Y CB 2.366 40.840 38.460 0.024 0.000 1.259 53 Y HN 0.595 nan 8.280 nan 0.000 0.468 54 G N 1.272 110.174 108.800 0.171 0.000 2.733 54 G HA2 -0.244 3.709 3.960 -0.011 0.000 0.686 54 G HA3 -0.244 3.709 3.960 -0.011 0.000 0.686 54 G C 0.264 175.192 174.900 0.048 0.000 1.373 54 G CA -0.195 44.959 45.100 0.089 0.000 0.838 54 G HN 0.963 nan 8.290 nan 0.000 0.588 55 I N 0.341 120.904 120.570 -0.013 0.000 2.493 55 I HA 0.023 4.187 4.170 -0.011 0.000 0.254 55 I C 2.149 178.243 176.117 -0.037 0.000 1.160 55 I CA 1.019 62.294 61.300 -0.042 0.000 1.445 55 I CB -0.101 37.815 38.000 -0.141 0.000 1.086 55 I HN 0.470 nan 8.210 nan 0.000 0.433 56 L N 1.124 122.329 121.223 -0.029 0.000 2.627 56 L HA 0.049 4.382 4.340 -0.011 0.000 0.233 56 L C 0.489 177.522 176.870 0.273 0.000 1.144 56 L CA 0.046 54.892 54.840 0.010 0.000 0.892 56 L CB -0.349 41.724 42.059 0.025 0.000 1.039 56 L HN 0.298 nan 8.230 nan 0.000 0.442 57 Q N 0.470 120.381 119.800 0.184 0.000 2.435 57 Q HA -0.204 4.129 4.340 -0.011 0.000 0.312 57 Q C -0.188 175.925 176.000 0.189 0.000 1.333 57 Q CA 0.909 56.828 55.803 0.193 0.000 0.883 57 Q CB -1.832 27.018 28.738 0.187 0.000 1.170 57 Q HN 0.491 nan 8.270 nan 0.000 0.443 58 I N 1.378 122.041 120.570 0.154 0.000 2.396 58 I HA 0.041 4.204 4.170 -0.011 0.000 0.289 58 I C 1.042 177.204 176.117 0.074 0.000 1.056 58 I CA -0.227 61.084 61.300 0.019 0.000 1.365 58 I CB 0.484 38.474 38.000 -0.017 0.000 1.407 58 I HN 0.057 nan 8.210 nan 0.000 0.509 59 N N 4.440 123.145 118.700 0.009 0.000 2.442 59 N HA -0.001 4.732 4.740 -0.011 0.000 0.265 59 N C 1.025 176.641 175.510 0.177 0.000 1.138 59 N CA 0.013 53.133 53.050 0.117 0.000 0.956 59 N CB 1.076 39.606 38.487 0.072 0.000 1.067 59 N HN 0.624 nan 8.380 nan 0.000 0.474 60 S N 3.222 119.061 115.700 0.231 0.000 2.547 60 S HA -0.126 4.337 4.470 -0.011 0.000 0.235 60 S C 1.702 176.381 174.600 0.130 0.000 0.980 60 S CA 0.228 58.518 58.200 0.150 0.000 0.941 60 S CB -0.071 63.249 63.200 0.200 0.000 0.763 60 S HN 0.634 nan 8.310 nan 0.000 0.532 61 R N 1.945 122.543 120.500 0.163 0.000 2.139 61 R HA -0.100 4.233 4.340 -0.011 0.000 0.243 61 R C 1.709 178.154 176.300 0.242 0.000 1.145 61 R CA 2.259 58.474 56.100 0.191 0.000 0.976 61 R CB -0.559 29.888 30.300 0.245 0.000 0.866 61 R HN 0.876 nan 8.270 nan 0.000 0.449 62 W N -4.615 116.634 121.300 -0.086 0.000 1.686 62 W HA 0.216 4.870 4.660 -0.010 0.000 0.209 62 W C 0.703 177.024 176.519 -0.330 0.000 0.828 62 W CA -0.635 56.547 57.345 -0.272 0.000 0.960 62 W CB -0.872 28.350 29.460 -0.397 0.000 0.883 62 W HN -0.009 nan 8.180 nan 0.000 0.533 63 W N 3.215 124.408 121.300 -0.178 0.000 2.443 63 W HA 0.094 4.748 4.660 -0.011 0.000 0.296 63 W C 1.409 177.856 176.519 -0.120 0.000 1.202 63 W CA 2.252 59.453 57.345 -0.239 0.000 1.312 63 W CB -0.292 28.939 29.460 -0.382 0.000 1.120 63 W HN -0.129 nan 8.180 nan 0.000 0.536 64 c N -1.002 117.634 118.600 0.060 0.000 3.044 64 c HA 0.608 5.171 4.570 -0.011 0.000 0.315 64 c C -0.372 173.681 174.090 -0.062 0.000 1.320 64 c CA -1.397 54.915 56.329 -0.028 0.000 1.582 64 c CB 0.960 43.402 42.510 -0.112 0.000 2.039 64 c HN 0.171 nan 8.230 nan 0.000 0.466 65 N N 1.040 119.689 118.700 -0.084 0.000 2.425 65 N HA 0.371 5.104 4.740 -0.011 0.000 0.268 65 N C 0.009 175.442 175.510 -0.129 0.000 0.991 65 N CA -0.117 52.889 53.050 -0.074 0.000 0.931 65 N CB 1.033 39.493 38.487 -0.045 0.000 1.130 65 N HN 0.880 nan 8.380 nan 0.000 0.493 66 D N 1.931 122.267 120.400 -0.106 0.000 2.441 66 D HA 0.185 4.819 4.640 -0.011 0.000 0.210 66 D C 1.084 177.387 176.300 0.005 0.000 1.102 66 D CA 0.355 54.298 54.000 -0.095 0.000 0.840 66 D CB -0.335 40.442 40.800 -0.039 0.000 0.990 66 D HN 0.641 nan 8.370 nan 0.000 0.505 67 G N 1.220 110.023 108.800 0.004 0.000 2.162 67 G HA2 -0.382 3.571 3.960 -0.011 0.000 0.260 67 G HA3 -0.382 3.571 3.960 -0.011 0.000 0.260 67 G C 0.910 175.829 174.900 0.032 0.000 0.976 67 G CA 0.338 45.448 45.100 0.016 0.000 0.655 67 G HN 0.505 nan 8.290 nan 0.000 0.533 68 R N 0.099 120.628 120.500 0.049 0.000 2.577 68 R HA 0.318 4.651 4.340 -0.011 0.000 0.344 68 R C -0.380 175.951 176.300 0.052 0.000 1.037 68 R CA 0.512 56.644 56.100 0.053 0.000 1.102 68 R CB 0.506 30.848 30.300 0.069 0.000 1.313 68 R HN 0.235 nan 8.270 nan 0.000 0.561 69 T N 2.304 116.885 114.554 0.046 0.000 2.892 69 T HA 0.352 4.695 4.350 -0.011 0.000 0.311 69 T C -2.686 172.032 174.700 0.030 0.000 1.033 69 T CA -1.386 60.742 62.100 0.046 0.000 0.991 69 T CB 1.935 70.838 68.868 0.059 0.000 0.981 69 T HN -0.007 nan 8.240 nan 0.000 0.457 70 P HA 0.451 nan 4.420 nan 0.000 0.280 70 P C 1.011 178.317 177.300 0.011 0.000 1.244 70 P CA 0.362 63.470 63.100 0.013 0.000 0.784 70 P CB 0.688 32.394 31.700 0.009 0.000 0.913 71 G N 1.607 110.407 108.800 0.000 0.000 2.141 71 G HA2 -0.209 3.744 3.960 -0.011 0.000 0.242 71 G HA3 -0.209 3.744 3.960 -0.011 0.000 0.242 71 G C 0.194 175.097 174.900 0.005 0.000 0.982 71 G CA 0.123 45.218 45.100 -0.009 0.000 0.662 71 G HN 0.748 nan 8.290 nan 0.000 0.527 72 S N -0.414 115.300 115.700 0.023 0.000 2.565 72 S HA 0.714 5.178 4.470 -0.011 0.000 0.274 72 S C 1.131 175.747 174.600 0.027 0.000 1.309 72 S CA -0.493 57.734 58.200 0.046 0.000 1.043 72 S CB 2.117 65.342 63.200 0.042 0.000 0.939 72 S HN 0.275 nan 8.310 nan 0.000 0.504 73 R N 0.932 121.464 120.500 0.053 0.000 2.279 73 R HA 0.228 4.561 4.340 -0.011 0.000 0.195 73 R C -0.081 176.220 176.300 0.002 0.000 0.905 73 R CA -0.080 56.031 56.100 0.018 0.000 1.044 73 R CB -0.468 29.848 30.300 0.026 0.000 1.056 73 R HN 0.791 nan 8.270 nan 0.000 0.535 74 N N 1.658 120.358 118.700 0.001 0.000 2.716 74 N HA -0.207 4.527 4.740 -0.011 0.000 0.250 74 N C 0.808 176.325 175.510 0.012 0.000 1.033 74 N CA 0.371 53.423 53.050 0.004 0.000 0.727 74 N CB -1.043 37.444 38.487 0.000 0.000 0.950 74 N HN 0.266 nan 8.380 nan 0.000 0.541 75 L N -1.010 120.207 121.223 -0.010 0.000 2.131 75 L HA -0.182 4.151 4.340 -0.011 0.000 0.210 75 L C 2.235 179.160 176.870 0.093 0.000 1.092 75 L CA 1.315 56.169 54.840 0.024 0.000 0.759 75 L CB -0.111 41.932 42.059 -0.027 0.000 0.903 75 L HN 0.454 nan 8.230 nan 0.000 0.435 76 c N -0.095 118.589 118.600 0.140 0.000 2.500 76 c HA 0.006 4.569 4.570 -0.011 0.000 0.273 76 c C 1.195 175.319 174.090 0.057 0.000 1.428 76 c CA 0.083 56.487 56.329 0.125 0.000 1.766 76 c CB -1.763 40.837 42.510 0.150 0.000 1.817 76 c HN 0.667 nan 8.230 nan 0.000 0.543 77 N N -0.026 118.697 118.700 0.039 0.000 2.727 77 N HA -0.175 4.558 4.740 -0.011 0.000 0.249 77 N C -0.762 174.751 175.510 0.004 0.000 1.048 77 N CA 0.364 53.424 53.050 0.016 0.000 0.714 77 N CB -1.059 37.438 38.487 0.018 0.000 0.959 77 N HN 0.564 nan 8.380 nan 0.000 0.544 78 I N -0.856 119.713 120.570 -0.003 0.000 2.730 78 I HA 0.457 4.621 4.170 -0.011 0.000 0.298 78 I C -2.320 173.772 176.117 -0.041 0.000 1.089 78 I CA -2.312 58.976 61.300 -0.019 0.000 1.041 78 I CB 2.160 40.148 38.000 -0.021 0.000 1.235 78 I HN -0.271 nan 8.210 nan 0.000 0.423 79 P HA 0.086 nan 4.420 nan 0.000 0.268 79 P C 0.335 177.562 177.300 -0.121 0.000 1.205 79 P CA -0.263 62.794 63.100 -0.073 0.000 0.771 79 P CB 0.581 32.254 31.700 -0.046 0.000 0.858 80 c N 0.878 119.338 118.600 -0.234 0.000 2.419 80 c HA -0.091 4.472 4.570 -0.011 0.000 0.283 80 c C 2.730 176.659 174.090 -0.269 0.000 1.373 80 c CA 1.663 57.719 56.329 -0.455 0.000 1.781 80 c CB -1.552 40.303 42.510 -1.091 0.000 1.886 80 c HN 0.656 nan 8.230 nan 0.000 0.520 81 S N 0.348 115.988 115.700 -0.101 0.000 2.522 81 S HA 0.077 4.540 4.470 -0.011 0.000 0.227 81 S C 1.888 176.505 174.600 0.029 0.000 0.986 81 S CA 0.966 59.190 58.200 0.039 0.000 0.929 81 S CB -0.152 63.077 63.200 0.047 0.000 0.769 81 S HN 0.602 nan 8.310 nan 0.000 0.529 82 A N 1.312 124.126 122.820 -0.010 0.000 2.015 82 A HA 0.124 4.437 4.320 -0.011 0.000 0.219 82 A C 1.969 179.552 177.584 -0.001 0.000 1.163 82 A CA 0.979 53.012 52.037 -0.006 0.000 0.646 82 A CB -0.555 18.432 19.000 -0.021 0.000 0.806 82 A HN 0.599 nan 8.150 nan 0.000 0.448 83 L N -0.730 120.498 121.223 0.008 0.000 2.291 83 L HA -0.039 4.295 4.340 -0.011 0.000 0.214 83 L C 2.002 178.896 176.870 0.040 0.000 1.120 83 L CA 0.419 55.269 54.840 0.016 0.000 0.799 83 L CB -0.354 41.733 42.059 0.048 0.000 0.925 83 L HN 0.357 nan 8.230 nan 0.000 0.446 84 L N -0.726 120.539 121.223 0.071 0.000 2.418 84 L HA 0.023 4.356 4.340 -0.011 0.000 0.218 84 L C 1.609 178.511 176.870 0.055 0.000 1.125 84 L CA -0.155 54.731 54.840 0.078 0.000 0.835 84 L CB -0.410 41.713 42.059 0.107 0.000 0.953 84 L HN 0.278 nan 8.230 nan 0.000 0.454 85 S N -0.294 115.428 115.700 0.036 0.000 2.573 85 S HA -0.036 4.427 4.470 -0.011 0.000 0.277 85 S C 1.470 176.100 174.600 0.050 0.000 1.346 85 S CA -0.027 58.194 58.200 0.034 0.000 1.034 85 S CB 1.229 64.440 63.200 0.018 0.000 0.879 85 S HN 0.330 nan 8.310 nan 0.000 0.528 86 S N 0.152 115.891 115.700 0.066 0.000 2.469 86 S HA -0.096 4.367 4.470 -0.011 0.000 0.238 86 S C 0.366 175.043 174.600 0.129 0.000 0.998 86 S CA 0.737 59.004 58.200 0.111 0.000 0.957 86 S CB -0.605 62.628 63.200 0.055 0.000 0.764 86 S HN 0.839 nan 8.310 nan 0.000 0.514 87 D N 0.856 121.290 120.400 0.057 0.000 2.277 87 D HA 0.305 4.938 4.640 -0.011 0.000 0.249 87 D C 0.939 177.167 176.300 -0.120 0.000 1.134 87 D CA -0.450 53.563 54.000 0.021 0.000 0.863 87 D CB 0.634 41.453 40.800 0.031 0.000 1.143 87 D HN 0.225 nan 8.370 nan 0.000 0.458 88 I N 2.143 122.498 120.570 -0.358 0.000 2.676 88 I HA -0.166 3.997 4.170 -0.011 0.000 0.259 88 I C 1.988 177.756 176.117 -0.583 0.000 1.194 88 I CA 0.496 61.404 61.300 -0.653 0.000 1.473 88 I CB -0.058 37.322 38.000 -1.033 0.000 1.096 88 I HN 0.381 nan 8.210 nan 0.000 0.443 89 T N 0.920 115.229 114.554 -0.409 0.000 2.929 89 T HA -0.078 4.265 4.350 -0.011 0.000 0.271 89 T C 2.020 176.657 174.700 -0.106 0.000 1.085 89 T CA 1.204 63.245 62.100 -0.098 0.000 1.125 89 T CB -0.063 68.864 68.868 0.098 0.000 0.874 89 T HN 0.486 nan 8.240 nan 0.000 0.494 90 A N 0.630 123.384 122.820 -0.110 0.000 1.855 90 A HA -0.044 4.270 4.320 -0.011 0.000 0.215 90 A C 2.617 180.137 177.584 -0.107 0.000 1.191 90 A CA 1.854 53.842 52.037 -0.083 0.000 0.613 90 A CB -0.784 18.181 19.000 -0.057 0.000 0.829 90 A HN 0.430 nan 8.150 nan 0.000 0.442 91 S N -0.898 114.712 115.700 -0.150 0.000 2.362 91 S HA -0.054 4.409 4.470 -0.011 0.000 0.221 91 S C 1.890 176.382 174.600 -0.180 0.000 1.032 91 S CA 1.099 59.213 58.200 -0.143 0.000 0.973 91 S CB -0.270 62.836 63.200 -0.157 0.000 0.849 91 S HN 0.267 nan 8.310 nan 0.000 0.465 92 V N 2.788 122.549 119.914 -0.255 0.000 2.490 92 V HA -0.127 3.986 4.120 -0.011 0.000 0.250 92 V C 2.151 178.074 176.094 -0.286 0.000 1.061 92 V CA 1.671 63.784 62.300 -0.312 0.000 1.064 92 V CB -0.667 30.959 31.823 -0.329 0.000 0.670 92 V HN 0.436 nan 8.190 nan 0.000 0.461 93 N N -1.100 117.476 118.700 -0.205 0.000 2.409 93 N HA -0.116 4.617 4.740 -0.011 0.000 0.179 93 N C 1.558 176.975 175.510 -0.154 0.000 1.032 93 N CA 1.352 54.294 53.050 -0.179 0.000 0.898 93 N CB -0.301 38.118 38.487 -0.114 0.000 0.971 93 N HN 0.516 nan 8.380 nan 0.000 0.441 94 c N -0.752 117.767 118.600 -0.136 0.000 2.799 94 c HA 0.568 5.131 4.570 -0.011 0.000 0.267 94 c C 2.364 176.352 174.090 -0.170 0.000 1.257 94 c CA 0.338 56.595 56.329 -0.121 0.000 1.702 94 c CB -1.458 41.004 42.510 -0.081 0.000 1.934 94 c HN 0.438 nan 8.230 nan 0.000 0.594 95 A N 1.313 124.039 122.820 -0.156 0.000 1.898 95 A HA -0.107 4.206 4.320 -0.011 0.000 0.216 95 A C 2.251 179.778 177.584 -0.094 0.000 1.181 95 A CA 1.491 53.492 52.037 -0.059 0.000 0.620 95 A CB -0.522 18.373 19.000 -0.173 0.000 0.819 95 A HN 0.692 nan 8.150 nan 0.000 0.442 96 K N -0.082 120.130 120.400 -0.314 0.000 2.074 96 K HA -0.174 4.139 4.320 -0.011 0.000 0.209 96 K C 1.976 178.567 176.600 -0.016 0.000 1.048 96 K CA 1.695 57.749 56.287 -0.387 0.000 0.926 96 K CB -0.200 31.856 32.500 -0.739 0.000 0.713 96 K HN 0.424 nan 8.250 nan 0.000 0.444 97 K N 0.514 120.871 120.400 -0.071 0.000 2.217 97 K HA -0.020 4.293 4.320 -0.011 0.000 0.202 97 K C 2.078 178.646 176.600 -0.054 0.000 1.051 97 K CA 0.801 57.090 56.287 0.004 0.000 0.952 97 K CB 0.020 32.534 32.500 0.024 0.000 0.736 97 K HN 0.139 nan 8.250 nan 0.000 0.453 98 I N 0.846 121.259 120.570 -0.261 0.000 2.406 98 I HA -0.199 3.964 4.170 -0.011 0.000 0.249 98 I C 2.083 178.131 176.117 -0.115 0.000 1.122 98 I CA 0.775 61.761 61.300 -0.522 0.000 1.431 98 I CB -0.048 37.403 38.000 -0.915 0.000 1.087 98 I HN -0.055 nan 8.210 nan 0.000 0.424 99 V N -3.167 116.794 119.914 0.079 0.000 2.667 99 V HA -0.095 4.018 4.120 -0.011 0.000 0.252 99 V C 2.185 178.394 176.094 0.191 0.000 1.065 99 V CA 1.323 63.730 62.300 0.178 0.000 1.083 99 V CB -0.718 31.285 31.823 0.300 0.000 0.692 99 V HN 0.218 nan 8.190 nan 0.000 0.468 100 S N 0.441 116.259 115.700 0.197 0.000 2.507 100 S HA -0.098 4.365 4.470 -0.011 0.000 0.235 100 S C 1.337 176.047 174.600 0.182 0.000 0.988 100 S CA 1.227 59.545 58.200 0.197 0.000 0.944 100 S CB -0.420 62.897 63.200 0.194 0.000 0.762 100 S HN 0.636 nan 8.310 nan 0.000 0.526 101 D N 0.425 120.950 120.400 0.208 0.000 2.325 101 D HA 0.230 4.863 4.640 -0.011 0.000 0.225 101 D C 1.308 177.722 176.300 0.189 0.000 1.096 101 D CA 0.300 54.440 54.000 0.233 0.000 0.844 101 D CB 0.088 41.103 40.800 0.357 0.000 0.925 101 D HN 0.403 nan 8.370 nan 0.000 0.513 102 G N 1.990 110.887 108.800 0.162 0.000 2.179 102 G HA2 -0.357 3.596 3.960 -0.011 0.000 0.257 102 G HA3 -0.357 3.596 3.960 -0.011 0.000 0.257 102 G C 0.621 175.613 174.900 0.154 0.000 1.010 102 G CA 0.358 45.546 45.100 0.145 0.000 0.736 102 G HN 0.482 nan 8.290 nan 0.000 0.513 103 N N -0.088 118.709 118.700 0.162 0.000 2.273 103 N HA 0.404 5.137 4.740 -0.011 0.000 0.231 103 N C 1.479 177.089 175.510 0.166 0.000 1.134 103 N CA 0.778 53.925 53.050 0.162 0.000 0.856 103 N CB -0.023 38.572 38.487 0.181 0.000 1.068 103 N HN 1.266 nan 8.380 nan 0.000 0.510 104 G N 1.384 110.293 108.800 0.182 0.000 2.562 104 G HA2 -0.311 3.642 3.960 -0.011 0.000 0.250 104 G HA3 -0.311 3.642 3.960 -0.011 0.000 0.250 104 G C 0.206 175.111 174.900 0.009 0.000 1.269 104 G CA -0.046 45.183 45.100 0.215 0.000 0.919 104 G HN 0.285 nan 8.290 nan 0.000 0.574 105 M N 1.559 121.057 119.600 -0.170 0.000 2.475 105 M HA 0.189 4.662 4.480 -0.011 0.000 0.261 105 M C 1.500 177.992 176.300 0.320 0.000 1.177 105 M CA -0.092 55.037 55.300 -0.285 0.000 0.979 105 M CB -0.001 31.693 32.600 -1.510 0.000 1.482 105 M HN 0.457 nan 8.290 nan 0.000 0.484 106 N N 0.595 119.515 118.700 0.367 0.000 2.461 106 N HA 0.045 4.778 4.740 -0.011 0.000 0.188 106 N C 1.533 177.159 175.510 0.194 0.000 1.134 106 N CA 0.378 53.641 53.050 0.355 0.000 0.878 106 N CB 0.327 38.974 38.487 0.266 0.000 0.972 106 N HN 0.352 nan 8.380 nan 0.000 0.456 107 A N 0.606 123.475 122.820 0.082 0.000 1.933 107 A HA -0.098 4.215 4.320 -0.011 0.000 0.218 107 A C 0.836 178.304 177.584 -0.193 0.000 1.175 107 A CA 0.663 52.586 52.037 -0.190 0.000 0.628 107 A CB -0.168 18.447 19.000 -0.642 0.000 0.814 107 A HN 0.276 nan 8.150 nan 0.000 0.444 108 W N -0.670 120.654 121.300 0.039 0.000 2.417 108 W HA 0.406 5.059 4.660 -0.011 0.000 0.317 108 W C 0.702 177.283 176.519 0.105 0.000 1.121 108 W CA -0.699 56.675 57.345 0.049 0.000 1.208 108 W CB 1.502 30.969 29.460 0.012 0.000 1.253 108 W HN -0.042 nan 8.180 nan 0.000 0.533 109 V N 2.888 122.955 119.914 0.255 0.000 2.591 109 V HA -0.216 3.897 4.120 -0.011 0.000 0.249 109 V C 2.012 178.203 176.094 0.161 0.000 1.053 109 V CA 2.204 64.603 62.300 0.165 0.000 1.068 109 V CB -0.832 31.052 31.823 0.103 0.000 0.689 109 V HN 0.734 nan 8.190 nan 0.000 0.462 110 A N -1.050 121.902 122.820 0.221 0.000 1.970 110 A HA -0.175 4.138 4.320 -0.011 0.000 0.216 110 A C 1.912 179.660 177.584 0.272 0.000 1.170 110 A CA 1.220 53.380 52.037 0.204 0.000 0.645 110 A CB -0.613 18.538 19.000 0.252 0.000 0.816 110 A HN 0.711 nan 8.150 nan 0.000 0.447 111 W N 1.089 122.442 121.300 0.089 0.000 2.443 111 W HA -0.067 4.586 4.660 -0.011 0.000 0.296 111 W C 2.163 178.713 176.519 0.052 0.000 1.202 111 W CA 1.473 58.835 57.345 0.027 0.000 1.312 111 W CB -0.153 29.241 29.460 -0.110 0.000 1.120 111 W HN 0.286 nan 8.180 nan 0.000 0.536 112 R N 1.112 121.691 120.500 0.131 0.000 2.112 112 R HA -0.226 4.107 4.340 -0.011 0.000 0.242 112 R C 1.230 177.436 176.300 -0.157 0.000 1.137 112 R CA 2.554 58.634 56.100 -0.033 0.000 0.944 112 R CB -0.938 29.414 30.300 0.087 0.000 0.857 112 R HN 0.167 nan 8.270 nan 0.000 0.435 113 N N -1.404 117.245 118.700 -0.084 0.000 2.143 113 N HA 0.101 4.834 4.740 -0.011 0.000 0.222 113 N C 0.659 176.111 175.510 -0.097 0.000 1.264 113 N CA 0.118 53.107 53.050 -0.101 0.000 0.897 113 N CB 0.810 39.259 38.487 -0.062 0.000 1.092 113 N HN 0.236 nan 8.380 nan 0.000 0.516 114 R N -0.614 119.839 120.500 -0.079 0.000 2.469 114 R HA 0.258 4.591 4.340 -0.011 0.000 0.250 114 R C 1.316 177.654 176.300 0.063 0.000 0.909 114 R CA 0.242 56.277 56.100 -0.109 0.000 1.050 114 R CB 0.059 30.180 30.300 -0.298 0.000 1.256 114 R HN 0.101 nan 8.270 nan 0.000 0.550 115 c N 0.239 118.917 118.600 0.129 0.000 3.097 115 c HA 0.414 4.977 4.570 -0.011 0.000 0.335 115 c C 0.448 174.558 174.090 0.034 0.000 1.283 115 c CA -0.285 56.208 56.329 0.272 0.000 1.778 115 c CB -0.177 42.549 42.510 0.360 0.000 2.365 115 c HN 0.191 nan 8.230 nan 0.000 0.627 116 K N 0.313 120.542 120.400 -0.285 0.000 2.180 116 K HA 0.408 4.721 4.320 -0.011 0.000 0.251 116 K C 1.026 177.561 176.600 -0.109 0.000 1.014 116 K CA 1.037 57.118 56.287 -0.342 0.000 0.913 116 K CB 0.328 32.474 32.500 -0.591 0.000 1.008 116 K HN 0.544 nan 8.250 nan 0.000 0.490 117 G N 0.964 109.723 108.800 -0.068 0.000 2.147 117 G HA2 -0.244 3.709 3.960 -0.011 0.000 0.244 117 G HA3 -0.244 3.709 3.960 -0.011 0.000 0.244 117 G C 0.061 174.975 174.900 0.025 0.000 1.005 117 G CA 0.707 45.793 45.100 -0.024 0.000 0.713 117 G HN 0.714 nan 8.290 nan 0.000 0.515 118 T N -2.926 111.671 114.554 0.072 0.000 2.888 118 T HA 0.605 4.948 4.350 -0.011 0.000 0.288 118 T C -0.670 174.097 174.700 0.111 0.000 1.063 118 T CA -0.123 62.039 62.100 0.104 0.000 1.010 118 T CB 2.434 71.416 68.868 0.192 0.000 1.214 118 T HN 0.124 nan 8.240 nan 0.000 0.533 119 D N 0.973 121.413 120.400 0.066 0.000 2.401 119 D HA 0.090 4.723 4.640 -0.011 0.000 0.254 119 D C 1.648 178.027 176.300 0.132 0.000 1.192 119 D CA -0.304 53.728 54.000 0.054 0.000 0.885 119 D CB 1.224 42.012 40.800 -0.020 0.000 1.147 119 D HN 0.508 nan 8.370 nan 0.000 0.478 120 V N 2.523 122.548 119.914 0.184 0.000 2.488 120 V HA -0.153 3.961 4.120 -0.011 0.000 0.246 120 V C 2.118 178.388 176.094 0.292 0.000 1.046 120 V CA 1.220 63.699 62.300 0.299 0.000 1.053 120 V CB -0.871 31.079 31.823 0.211 0.000 0.679 120 V HN 0.477 nan 8.190 nan 0.000 0.458 121 Q N 1.604 121.496 119.800 0.154 0.000 2.369 121 Q HA 0.124 4.458 4.340 -0.011 0.000 0.206 121 Q C 2.026 178.071 176.000 0.074 0.000 0.963 121 Q CA 1.659 57.532 55.803 0.116 0.000 0.894 121 Q CB -0.730 28.047 28.738 0.066 0.000 0.965 121 Q HN 0.717 nan 8.270 nan 0.000 0.475 122 A N -0.420 122.385 122.820 -0.025 0.000 2.019 122 A HA -0.141 4.172 4.320 -0.011 0.000 0.219 122 A C 1.666 179.074 177.584 -0.292 0.000 1.164 122 A CA 1.138 53.046 52.037 -0.215 0.000 0.644 122 A CB -0.988 17.772 19.000 -0.400 0.000 0.805 122 A HN 0.641 nan 8.150 nan 0.000 0.449 123 W N -0.786 120.536 121.300 0.037 0.000 2.518 123 W HA 0.106 4.758 4.660 -0.013 0.000 0.273 123 W C 1.378 177.926 176.519 0.049 0.000 1.247 123 W CA 0.474 57.845 57.345 0.044 0.000 1.288 123 W CB -0.184 29.301 29.460 0.042 0.000 1.107 123 W HN 0.258 nan 8.180 nan 0.000 0.586 124 I N 0.715 121.435 120.570 0.249 0.000 3.883 124 I HA 0.002 4.166 4.170 -0.011 0.000 0.326 124 I C 0.961 177.134 176.117 0.092 0.000 1.283 124 I CA 0.004 61.401 61.300 0.161 0.000 1.161 124 I CB -0.226 37.863 38.000 0.147 0.000 1.012 124 I HN -0.241 nan 8.210 nan 0.000 0.421 125 R N 1.247 121.784 120.500 0.062 0.000 2.347 125 R HA 0.442 4.775 4.340 -0.011 0.000 0.304 125 R C 0.812 177.128 176.300 0.028 0.000 1.072 125 R CA 0.567 56.685 56.100 0.031 0.000 0.980 125 R CB 0.441 30.742 30.300 0.002 0.000 0.986 125 R HN 0.192 nan 8.270 nan 0.000 0.448 126 G N 1.803 110.620 108.800 0.027 0.000 2.175 126 G HA2 -0.272 3.682 3.960 -0.011 0.000 0.244 126 G HA3 -0.272 3.682 3.960 -0.011 0.000 0.244 126 G C -0.159 174.759 174.900 0.029 0.000 0.982 126 G CA -0.025 45.089 45.100 0.023 0.000 0.641 126 G HN 0.677 nan 8.290 nan 0.000 0.527 127 c N 2.000 120.623 118.600 0.040 0.000 2.281 127 c HA 0.660 5.223 4.570 -0.011 0.000 0.325 127 c C 0.996 175.107 174.090 0.034 0.000 1.282 127 c CA -0.943 55.411 56.329 0.041 0.000 1.640 127 c CB 0.464 43.008 42.510 0.056 0.000 2.288 127 c HN 0.459 nan 8.230 nan 0.000 0.507 128 R N 3.163 123.678 120.500 0.025 0.000 2.389 128 R HA 0.649 4.982 4.340 -0.011 0.000 0.295 128 R C -0.563 175.748 176.300 0.017 0.000 1.075 128 R CA 0.082 56.193 56.100 0.019 0.000 1.005 128 R CB 0.530 30.838 30.300 0.013 0.000 0.987 128 R HN 0.632 nan 8.270 nan 0.000 0.452 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.846 54.840 0.011 0.000 0.813 129 L CB 0.000 42.069 42.059 0.017 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502