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 2gi0_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTPPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.527 177.584 -0.095 0.000 1.274 1 A CA 0.000 51.978 52.037 -0.099 0.000 0.836 1 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 2 E N 0.027 120.192 120.200 -0.059 0.000 2.153 2 E HA -0.110 4.239 4.350 -0.001 0.000 0.194 2 E C 0.870 177.476 176.600 0.009 0.000 0.988 2 E CA 2.332 58.723 56.400 -0.016 0.000 0.811 2 E CB -0.314 29.385 29.700 -0.002 0.000 0.746 2 E HN 0.538 nan 8.360 nan 0.000 0.466 3 c N 1.472 120.027 118.600 -0.074 0.000 2.404 3 c HA 0.508 5.077 4.570 -0.001 0.000 0.325 3 c C 0.035 173.720 174.090 -0.674 0.000 1.363 3 c CA -0.019 56.258 56.329 -0.087 0.000 1.775 3 c CB -1.815 40.656 42.510 -0.066 0.000 2.254 3 c HN 0.371 nan 8.230 nan 0.000 0.568 4 S N -0.839 114.447 115.700 -0.690 0.000 2.607 4 S HA 0.821 5.290 4.470 -0.001 0.000 0.273 4 S C -1.333 172.890 174.600 -0.628 0.000 1.148 4 S CA -0.594 57.029 58.200 -0.962 0.000 0.833 4 S CB 1.950 64.821 63.200 -0.548 0.000 1.130 4 S HN 0.187 nan 8.310 nan 0.000 0.470 5 V N 0.760 120.328 119.914 -0.577 0.000 3.012 5 V HA 0.581 4.700 4.120 -0.001 0.000 0.307 5 V C -2.043 173.873 176.094 -0.296 0.000 1.166 5 V CA -0.658 61.475 62.300 -0.278 0.000 0.974 5 V CB 2.262 34.029 31.823 -0.093 0.000 1.040 5 V HN 1.056 nan 8.190 nan 0.000 0.428 6 D N 5.680 125.958 120.400 -0.204 0.000 2.233 6 D HA 0.556 5.195 4.640 -0.001 0.000 0.240 6 D C -0.539 175.662 176.300 -0.165 0.000 1.074 6 D CA 0.014 53.908 54.000 -0.176 0.000 0.838 6 D CB 1.577 42.310 40.800 -0.112 0.000 1.124 6 D HN 0.320 nan 8.370 nan 0.000 0.475 7 I N 1.849 122.306 120.570 -0.188 0.000 2.509 7 I HA 0.274 4.444 4.170 -0.001 0.000 0.293 7 I C -0.162 175.951 176.117 -0.006 0.000 1.020 7 I CA -0.822 60.386 61.300 -0.153 0.000 1.088 7 I CB 1.773 39.562 38.000 -0.351 0.000 1.267 7 I HN 0.159 nan 8.210 nan 0.000 0.430 8 Q N 2.937 122.788 119.800 0.085 0.000 2.365 8 Q HA 0.723 5.062 4.340 -0.001 0.000 0.269 8 Q C -0.041 176.076 176.000 0.194 0.000 1.061 8 Q CA -0.504 55.374 55.803 0.126 0.000 0.816 8 Q CB 2.478 31.267 28.738 0.085 0.000 1.325 8 Q HN 0.833 nan 8.270 nan 0.000 0.446 9 G N 1.794 110.632 108.800 0.064 0.000 2.544 9 G HA2 0.527 4.486 3.960 -0.001 0.000 0.313 9 G HA3 0.527 4.486 3.960 -0.001 0.000 0.313 9 G C -0.814 173.880 174.900 -0.344 0.000 1.316 9 G CA -0.528 44.374 45.100 -0.330 0.000 0.944 9 G HN 0.598 nan 8.290 nan 0.000 0.489 10 N N 0.535 119.100 118.700 -0.225 0.000 2.776 10 N HA 0.302 5.041 4.740 -0.001 0.000 0.319 10 N C 0.113 175.695 175.510 0.121 0.000 1.316 10 N CA -0.914 52.129 53.050 -0.010 0.000 0.890 10 N CB 0.814 39.323 38.487 0.037 0.000 1.165 10 N HN 0.130 nan 8.380 nan 0.000 0.596 11 D N -1.261 119.246 120.400 0.177 0.000 2.363 11 D HA -0.016 4.623 4.640 -0.001 0.000 0.220 11 D C 0.183 176.533 176.300 0.084 0.000 0.994 11 D CA 0.944 55.053 54.000 0.183 0.000 0.890 11 D CB -0.005 40.884 40.800 0.149 0.000 0.906 11 D HN 0.471 nan 8.370 nan 0.000 0.530 12 Q N -0.525 119.299 119.800 0.040 0.000 2.189 12 Q HA 0.335 4.674 4.340 -0.001 0.000 0.221 12 Q C 0.324 176.283 176.000 -0.070 0.000 0.848 12 Q CA -0.233 55.563 55.803 -0.011 0.000 1.007 12 Q CB 0.263 28.997 28.738 -0.006 0.000 1.116 12 Q HN 0.066 nan 8.270 nan 0.000 0.481 13 M N 0.313 119.862 119.600 -0.086 0.000 2.427 13 M HA -0.312 4.167 4.480 -0.001 0.000 0.204 13 M C -1.290 174.843 176.300 -0.278 0.000 0.413 13 M CA 0.736 55.897 55.300 -0.231 0.000 0.507 13 M CB -0.595 31.806 32.600 -0.330 0.000 1.823 13 M HN 0.279 nan 8.290 nan 0.000 0.859 14 Q N -0.400 119.237 119.800 -0.271 0.000 2.375 14 Q HA 0.617 4.956 4.340 -0.001 0.000 0.271 14 Q C -0.976 174.884 176.000 -0.233 0.000 1.074 14 Q CA -0.770 54.911 55.803 -0.203 0.000 0.808 14 Q CB 1.792 30.489 28.738 -0.067 0.000 1.327 14 Q HN 0.229 nan 8.270 nan 0.000 0.441 15 F N 1.782 121.706 119.950 -0.042 0.000 2.370 15 F HA 0.129 4.655 4.527 -0.002 0.000 0.324 15 F C 1.649 177.479 175.800 0.050 0.000 1.116 15 F CA -0.812 57.206 58.000 0.030 0.000 1.123 15 F CB 0.633 39.755 39.000 0.203 0.000 1.238 15 F HN 0.582 nan 8.300 nan 0.000 0.536 16 N N -0.503 118.364 118.700 0.280 0.000 2.515 16 N HA -0.064 4.675 4.740 -0.001 0.000 0.185 16 N C 0.155 175.755 175.510 0.150 0.000 1.109 16 N CA 0.536 53.678 53.050 0.154 0.000 0.903 16 N CB 0.261 38.806 38.487 0.097 0.000 0.969 16 N HN 0.539 nan 8.380 nan 0.000 0.450 17 T N 0.219 114.903 114.554 0.216 0.000 2.885 17 T HA 0.205 4.554 4.350 -0.001 0.000 0.322 17 T C -1.049 173.868 174.700 0.362 0.000 1.387 17 T CA -0.781 61.448 62.100 0.215 0.000 1.041 17 T CB 1.043 69.997 68.868 0.143 0.000 1.287 17 T HN 0.250 nan 8.240 nan 0.000 0.491 18 N N 1.533 120.411 118.700 0.296 0.000 2.234 18 N HA 0.444 5.183 4.740 -0.001 0.000 0.227 18 N C -0.417 175.270 175.510 0.296 0.000 1.151 18 N CA -0.271 52.942 53.050 0.272 0.000 0.865 18 N CB 0.924 39.483 38.487 0.121 0.000 1.066 18 N HN 0.717 nan 8.380 nan 0.000 0.515 19 A N 0.533 123.584 122.820 0.385 0.000 2.465 19 A HA 0.648 4.967 4.320 -0.001 0.000 0.292 19 A C -1.353 176.394 177.584 0.272 0.000 1.041 19 A CA -0.654 51.583 52.037 0.332 0.000 0.718 19 A CB 0.898 20.003 19.000 0.175 0.000 1.266 19 A HN 0.182 nan 8.150 nan 0.000 0.403 20 I N 1.791 122.530 120.570 0.282 0.000 2.433 20 I HA 0.454 4.623 4.170 -0.001 0.000 0.292 20 I C -0.144 176.014 176.117 0.069 0.000 1.001 20 I CA -0.386 60.980 61.300 0.109 0.000 1.119 20 I CB 2.573 40.577 38.000 0.007 0.000 1.289 20 I HN 0.587 nan 8.210 nan 0.000 0.438 21 T N 5.403 119.969 114.554 0.020 0.000 2.794 21 T HA 0.510 4.859 4.350 -0.001 0.000 0.280 21 T C -0.372 174.245 174.700 -0.139 0.000 0.987 21 T CA -0.467 61.621 62.100 -0.021 0.000 0.993 21 T CB 1.754 70.634 68.868 0.020 0.000 0.939 21 T HN 0.173 nan 8.240 nan 0.000 0.449 22 V N 3.390 123.171 119.914 -0.223 0.000 2.409 22 V HA 0.261 4.380 4.120 -0.001 0.000 0.291 22 V C 0.088 176.105 176.094 -0.129 0.000 1.020 22 V CA -1.047 61.028 62.300 -0.374 0.000 0.848 22 V CB 1.723 33.161 31.823 -0.641 0.000 0.990 22 V HN 0.848 nan 8.190 nan 0.000 0.430 23 D N 4.813 125.190 120.400 -0.039 0.000 2.412 23 D HA -0.013 4.627 4.640 -0.001 0.000 0.257 23 D C 1.397 177.691 176.300 -0.011 0.000 1.217 23 D CA 0.026 54.025 54.000 -0.001 0.000 0.897 23 D CB 1.070 41.888 40.800 0.030 0.000 1.132 23 D HN 0.739 nan 8.370 nan 0.000 0.493 24 K N 1.419 121.815 120.400 -0.006 0.000 2.442 24 K HA -0.132 4.187 4.320 -0.001 0.000 0.198 24 K C 1.286 177.890 176.600 0.006 0.000 1.044 24 K CA 1.037 57.324 56.287 0.000 0.000 0.948 24 K CB -0.098 32.410 32.500 0.013 0.000 0.762 24 K HN 0.262 nan 8.250 nan 0.000 0.472 25 S N 0.128 115.832 115.700 0.007 0.000 2.524 25 S HA 0.071 4.540 4.470 -0.001 0.000 0.216 25 S C 0.826 175.428 174.600 0.005 0.000 0.987 25 S CA -0.507 57.697 58.200 0.007 0.000 0.909 25 S CB -0.469 62.735 63.200 0.006 0.000 0.781 25 S HN 0.325 nan 8.310 nan 0.000 0.521 26 c N 3.310 121.915 118.600 0.009 0.000 2.596 26 c HA 0.169 4.739 4.570 -0.001 0.000 0.414 26 c C 1.981 176.067 174.090 -0.006 0.000 1.396 26 c CA -0.340 55.995 56.329 0.010 0.000 1.698 26 c CB -0.015 42.526 42.510 0.052 0.000 2.572 26 c HN 0.573 nan 8.230 nan 0.000 0.604 27 K N 1.337 121.727 120.400 -0.018 0.000 2.062 27 K HA -0.045 4.274 4.320 -0.001 0.000 0.205 27 K C 0.753 177.330 176.600 -0.038 0.000 1.051 27 K CA 1.269 57.543 56.287 -0.021 0.000 0.941 27 K CB -0.133 32.353 32.500 -0.024 0.000 0.719 27 K HN 0.841 nan 8.250 nan 0.000 0.440 28 Q N -2.354 117.405 119.800 -0.068 0.000 2.528 28 Q HA 0.635 4.974 4.340 -0.001 0.000 0.289 28 Q C -1.593 174.308 176.000 -0.164 0.000 1.091 28 Q CA -0.853 54.869 55.803 -0.135 0.000 0.797 28 Q CB 2.351 31.006 28.738 -0.138 0.000 1.466 28 Q HN 0.253 nan 8.270 nan 0.000 0.436 29 F N -0.092 119.487 119.950 -0.619 0.000 2.578 29 F HA 0.524 5.050 4.527 -0.001 0.000 0.311 29 F C -1.216 174.152 175.800 -0.720 0.000 1.094 29 F CA -0.209 57.385 58.000 -0.677 0.000 0.923 29 F CB 2.286 40.804 39.000 -0.802 0.000 1.230 29 F HN 0.349 nan 8.300 nan 0.000 0.450 30 T N 4.754 118.710 114.554 -0.997 0.000 2.824 30 T HA 0.608 4.958 4.350 -0.001 0.000 0.282 30 T C -1.239 173.008 174.700 -0.756 0.000 0.993 30 T CA -0.593 61.114 62.100 -0.655 0.000 0.967 30 T CB 1.723 70.311 68.868 -0.467 0.000 0.960 30 T HN 0.348 nan 8.240 nan 0.000 0.441 31 V N 4.285 123.900 119.914 -0.498 0.000 2.417 31 V HA 0.413 4.532 4.120 -0.001 0.000 0.291 31 V C -0.332 175.513 176.094 -0.416 0.000 1.024 31 V CA -1.041 60.903 62.300 -0.594 0.000 0.861 31 V CB 1.517 32.708 31.823 -1.053 0.000 0.985 31 V HN 0.780 nan 8.190 nan 0.000 0.436 32 N N 4.637 123.123 118.700 -0.357 0.000 2.527 32 N HA 0.374 5.113 4.740 -0.001 0.000 0.236 32 N C -0.780 174.627 175.510 -0.172 0.000 0.999 32 N CA -0.375 52.543 53.050 -0.220 0.000 0.935 32 N CB 1.976 40.352 38.487 -0.186 0.000 1.132 32 N HN 0.515 nan 8.380 nan 0.000 0.511 33 L N 2.134 123.297 121.223 -0.101 0.000 2.307 33 L HA 0.494 4.833 4.340 -0.001 0.000 0.282 33 L C 0.293 177.198 176.870 0.058 0.000 1.051 33 L CA -0.044 54.792 54.840 -0.008 0.000 0.804 33 L CB 1.019 43.130 42.059 0.088 0.000 1.197 33 L HN 0.541 nan 8.230 nan 0.000 0.431 34 S N 2.513 118.269 115.700 0.095 0.000 2.697 34 S HA 0.573 5.042 4.470 -0.001 0.000 0.289 34 S C -0.934 173.803 174.600 0.227 0.000 1.149 34 S CA -0.643 57.639 58.200 0.137 0.000 0.850 34 S CB 1.489 64.739 63.200 0.083 0.000 1.151 34 S HN 0.779 nan 8.310 nan 0.000 0.491 35 H N 1.048 120.194 119.070 0.126 0.000 2.651 35 H HA 0.498 5.054 4.556 -0.000 0.000 0.252 35 H C -3.200 172.198 175.328 0.117 0.000 1.365 35 H CA -1.829 54.318 56.048 0.166 0.000 1.539 35 H CB 0.583 30.460 29.762 0.193 0.000 1.621 35 H HN 0.373 nan 8.280 nan 0.000 0.526 36 P HA 0.299 nan 4.420 nan 0.000 0.269 36 P C 0.474 177.956 177.300 0.304 0.000 1.211 36 P CA 1.450 64.682 63.100 0.219 0.000 0.781 36 P CB 0.779 32.562 31.700 0.139 0.000 0.877 37 G N 1.422 110.326 108.800 0.173 0.000 2.466 37 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.316 37 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.316 37 G C -0.141 174.796 174.900 0.061 0.000 1.270 37 G CA -0.132 45.054 45.100 0.143 0.000 0.982 37 G HN 0.508 nan 8.290 nan 0.000 0.506 38 N N -0.920 117.802 118.700 0.037 0.000 2.118 38 N HA 0.293 5.032 4.740 -0.001 0.000 0.226 38 N C 0.243 175.732 175.510 -0.035 0.000 1.305 38 N CA -0.303 52.742 53.050 -0.010 0.000 0.890 38 N CB 0.728 39.220 38.487 0.008 0.000 1.118 38 N HN 0.431 nan 8.380 nan 0.000 0.511 39 L N 2.649 123.859 121.223 -0.023 0.000 2.331 39 L HA 0.424 4.763 4.340 -0.001 0.000 0.278 39 L C -2.028 174.785 176.870 -0.095 0.000 1.106 39 L CA -1.644 53.186 54.840 -0.017 0.000 0.824 39 L CB 0.561 42.652 42.059 0.052 0.000 1.142 39 L HN -0.104 nan 8.230 nan 0.000 0.443 40 P HA 0.114 nan 4.420 nan 0.000 0.279 40 P C 0.066 177.347 177.300 -0.032 0.000 1.276 40 P CA -0.686 62.375 63.100 -0.064 0.000 0.801 40 P CB 1.068 32.750 31.700 -0.030 0.000 1.127 41 K N 0.923 121.311 120.400 -0.019 0.000 2.074 41 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 41 K C 1.558 178.190 176.600 0.054 0.000 1.048 41 K CA 1.992 58.295 56.287 0.025 0.000 0.926 41 K CB -0.378 32.139 32.500 0.028 0.000 0.713 41 K HN 0.479 nan 8.250 nan 0.000 0.444 42 N N -0.167 118.556 118.700 0.039 0.000 2.521 42 N HA -0.080 4.659 4.740 -0.001 0.000 0.188 42 N C 1.101 176.650 175.510 0.065 0.000 1.146 42 N CA 0.825 53.909 53.050 0.057 0.000 0.893 42 N CB 0.318 38.824 38.487 0.032 0.000 0.975 42 N HN 0.063 nan 8.380 nan 0.000 0.451 43 V N -0.834 119.110 119.914 0.051 0.000 3.013 43 V HA 0.284 4.403 4.120 -0.001 0.000 0.238 43 V C 0.748 176.879 176.094 0.062 0.000 1.161 43 V CA 0.596 62.926 62.300 0.050 0.000 1.170 43 V CB -0.012 31.832 31.823 0.036 0.000 0.917 43 V HN 0.290 nan 8.190 nan 0.000 0.478 44 M N 1.079 120.712 119.600 0.055 0.000 4.145 44 M HA 0.529 5.008 4.480 -0.001 0.000 0.493 44 M C 0.208 176.476 176.300 -0.053 0.000 1.957 44 M CA -0.427 54.898 55.300 0.041 0.000 0.584 44 M CB 0.284 32.930 32.600 0.076 0.000 1.446 44 M HN 0.165 nan 8.290 nan 0.000 0.557 45 G N 0.743 109.537 108.800 -0.011 0.000 2.441 45 G HA2 0.377 4.336 3.960 -0.001 0.000 0.243 45 G HA3 0.377 4.336 3.960 -0.001 0.000 0.243 45 G C -0.750 174.091 174.900 -0.098 0.000 1.281 45 G CA -0.044 45.074 45.100 0.031 0.000 0.854 45 G HN 0.604 nan 8.290 nan 0.000 0.560 46 H N 0.642 119.867 119.070 0.259 0.000 2.622 46 H HA 0.374 4.930 4.556 -0.000 0.000 0.363 46 H C -0.046 175.430 175.328 0.247 0.000 1.151 46 H CA -0.737 55.427 56.048 0.194 0.000 1.184 46 H CB 2.346 32.178 29.762 0.117 0.000 1.643 46 H HN 0.687 nan 8.280 nan 0.000 0.531 47 N N 0.252 119.194 118.700 0.403 0.000 2.545 47 N HA 0.225 4.964 4.740 -0.001 0.000 0.289 47 N C -1.463 174.363 175.510 0.526 0.000 1.279 47 N CA -0.944 52.342 53.050 0.394 0.000 0.824 47 N CB 1.654 40.316 38.487 0.292 0.000 1.395 47 N HN 0.622 nan 8.380 nan 0.000 0.526 48 W N 0.591 122.036 121.300 0.242 0.000 2.538 48 W HA 0.685 5.343 4.660 -0.003 0.000 0.322 48 W C -1.911 174.625 176.519 0.030 0.000 1.028 48 W CA -0.554 56.889 57.345 0.163 0.000 1.228 48 W CB 1.185 30.661 29.460 0.027 0.000 1.356 48 W HN 0.335 nan 8.180 nan 0.000 0.452 49 V N 7.560 127.045 119.914 -0.714 0.000 2.588 49 V HA 0.511 4.630 4.120 -0.001 0.000 0.304 49 V C -1.117 174.147 176.094 -1.383 0.000 1.042 49 V CA -1.012 60.778 62.300 -0.850 0.000 0.877 49 V CB 1.498 32.858 31.823 -0.772 0.000 0.996 49 V HN 0.433 nan 8.190 nan 0.000 0.425 50 L N 4.781 125.443 121.223 -0.934 0.000 2.362 50 L HA 0.942 5.281 4.340 -0.001 0.000 0.275 50 L C -0.047 176.663 176.870 -0.266 0.000 0.998 50 L CA 0.469 54.897 54.840 -0.687 0.000 0.820 50 L CB 1.960 43.611 42.059 -0.680 0.000 1.270 50 L HN 0.924 nan 8.230 nan 0.000 0.415 51 S N 1.006 116.719 115.700 0.021 0.000 2.671 51 S HA 0.696 5.165 4.470 -0.001 0.000 0.277 51 S C -0.334 174.437 174.600 0.285 0.000 1.165 51 S CA -0.184 58.125 58.200 0.181 0.000 0.822 51 S CB 0.993 64.365 63.200 0.287 0.000 1.150 51 S HN 0.911 nan 8.310 nan 0.000 0.479 52 T N -1.000 113.689 114.554 0.225 0.000 2.855 52 T HA 0.504 4.853 4.350 -0.001 0.000 0.314 52 T C 1.662 176.378 174.700 0.028 0.000 1.077 52 T CA -0.126 62.013 62.100 0.065 0.000 1.095 52 T CB 0.238 69.080 68.868 -0.043 0.000 0.987 52 T HN 1.369 nan 8.240 nan 0.000 0.546 53 A N 2.049 124.835 122.820 -0.057 0.000 1.908 53 A HA 0.116 4.436 4.320 -0.001 0.000 0.218 53 A C 2.699 180.235 177.584 -0.081 0.000 1.181 53 A CA 1.920 53.919 52.037 -0.063 0.000 0.627 53 A CB -1.546 17.403 19.000 -0.084 0.000 0.818 53 A HN 1.318 nan 8.150 nan 0.000 0.445 54 A N -0.485 122.289 122.820 -0.077 0.000 1.972 54 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 54 A C 1.691 179.239 177.584 -0.060 0.000 1.169 54 A CA 1.882 53.879 52.037 -0.068 0.000 0.635 54 A CB -0.419 18.545 19.000 -0.059 0.000 0.810 54 A HN 0.444 nan 8.150 nan 0.000 0.446 55 D N -1.245 119.133 120.400 -0.037 0.000 2.348 55 D HA -0.001 4.638 4.640 -0.001 0.000 0.211 55 D C 1.748 178.012 176.300 -0.061 0.000 0.998 55 D CA 0.724 54.713 54.000 -0.019 0.000 0.873 55 D CB -0.136 40.685 40.800 0.035 0.000 0.925 55 D HN 0.587 nan 8.370 nan 0.000 0.524 56 M N 0.429 119.940 119.600 -0.148 0.000 2.073 56 M HA -0.294 4.185 4.480 -0.001 0.000 0.258 56 M C 2.137 178.177 176.300 -0.434 0.000 1.070 56 M CA 1.723 56.745 55.300 -0.464 0.000 1.103 56 M CB -0.028 32.212 32.600 -0.599 0.000 1.321 56 M HN -0.123 nan 8.290 nan 0.000 0.405 57 Q N -0.479 119.157 119.800 -0.274 0.000 2.061 57 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 57 Q C 1.982 177.902 176.000 -0.133 0.000 0.984 57 Q CA 2.103 57.786 55.803 -0.200 0.000 0.846 57 Q CB -0.530 28.124 28.738 -0.139 0.000 0.902 57 Q HN 0.753 nan 8.270 nan 0.000 0.421 58 G N -0.067 108.679 108.800 -0.091 0.000 2.418 58 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 58 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 58 G C 1.459 176.346 174.900 -0.021 0.000 1.158 58 G CA 0.978 46.051 45.100 -0.045 0.000 0.771 58 G HN 0.306 nan 8.290 nan 0.000 0.545 59 V N 0.553 120.463 119.914 -0.007 0.000 2.282 59 V HA -0.213 3.906 4.120 -0.001 0.000 0.249 59 V C 3.031 179.169 176.094 0.073 0.000 1.057 59 V CA 1.726 64.070 62.300 0.073 0.000 1.032 59 V CB -0.563 31.395 31.823 0.224 0.000 0.645 59 V HN 0.255 nan 8.190 nan 0.000 0.447 60 V N -0.386 119.514 119.914 -0.023 0.000 2.307 60 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 60 V C 2.567 178.656 176.094 -0.008 0.000 1.045 60 V CA 2.589 64.878 62.300 -0.018 0.000 1.024 60 V CB -1.000 30.737 31.823 -0.142 0.000 0.651 60 V HN 0.617 nan 8.190 nan 0.000 0.449 61 T N -0.031 114.504 114.554 -0.031 0.000 2.635 61 T HA -0.227 4.122 4.350 -0.001 0.000 0.267 61 T C 1.621 176.325 174.700 0.006 0.000 1.040 61 T CA 1.953 64.042 62.100 -0.018 0.000 1.156 61 T CB -0.383 68.468 68.868 -0.028 0.000 0.863 61 T HN 0.498 nan 8.240 nan 0.000 0.430 62 D N 0.420 120.828 120.400 0.014 0.000 2.194 62 D HA 0.054 4.693 4.640 -0.001 0.000 0.204 62 D C 2.358 178.684 176.300 0.043 0.000 0.964 62 D CA 0.936 54.950 54.000 0.023 0.000 0.846 62 D CB -0.702 40.109 40.800 0.019 0.000 0.962 62 D HN 0.474 nan 8.370 nan 0.000 0.490 63 G N 1.846 110.683 108.800 0.061 0.000 2.414 63 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.215 63 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.215 63 G C 1.663 176.649 174.900 0.144 0.000 1.188 63 G CA 1.125 46.282 45.100 0.096 0.000 0.783 63 G HN 0.342 nan 8.290 nan 0.000 0.537 64 M N 0.090 119.749 119.600 0.099 0.000 2.476 64 M HA 0.387 4.866 4.480 -0.001 0.000 0.262 64 M C 2.382 178.761 176.300 0.131 0.000 1.079 64 M CA 1.436 56.792 55.300 0.095 0.000 1.104 64 M CB -0.117 32.464 32.600 -0.032 0.000 1.409 64 M HN 0.136 nan 8.290 nan 0.000 0.467 65 A N 0.506 123.378 122.820 0.087 0.000 2.066 65 A HA 0.036 4.355 4.320 -0.001 0.000 0.218 65 A C 2.146 179.774 177.584 0.074 0.000 1.157 65 A CA 1.401 53.480 52.037 0.069 0.000 0.670 65 A CB -0.548 18.474 19.000 0.037 0.000 0.804 65 A HN 0.592 nan 8.150 nan 0.000 0.453 66 S N -0.852 114.898 115.700 0.084 0.000 2.522 66 S HA 0.377 4.846 4.470 -0.001 0.000 0.227 66 S C 1.172 175.757 174.600 -0.024 0.000 0.986 66 S CA 0.639 58.855 58.200 0.027 0.000 0.929 66 S CB -0.469 62.737 63.200 0.011 0.000 0.769 66 S HN 1.586 nan 8.310 nan 0.000 0.529 67 G N 1.211 110.019 108.800 0.014 0.000 2.860 67 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.553 67 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.553 67 G C 0.224 174.712 174.900 -0.686 0.000 1.439 67 G CA -0.202 44.813 45.100 -0.143 0.000 0.879 67 G HN 0.329 nan 8.290 nan 0.000 0.545 68 L N -0.215 120.572 121.223 -0.728 0.000 2.043 68 L HA -0.008 4.331 4.340 -0.001 0.000 0.212 68 L C 2.266 178.866 176.870 -0.450 0.000 1.075 68 L CA 3.177 57.540 54.840 -0.796 0.000 0.752 68 L CB -0.556 41.338 42.059 -0.275 0.000 0.891 68 L HN 0.621 nan 8.230 nan 0.000 0.432 69 D N -0.349 119.893 120.400 -0.264 0.000 2.310 69 D HA -0.105 4.535 4.640 -0.001 0.000 0.212 69 D C 1.438 177.651 176.300 -0.146 0.000 0.965 69 D CA 0.980 54.886 54.000 -0.157 0.000 0.879 69 D CB 0.002 40.743 40.800 -0.098 0.000 0.921 69 D HN 0.447 nan 8.370 nan 0.000 0.510 70 K N 0.464 120.746 120.400 -0.196 0.000 2.440 70 K HA 0.043 4.362 4.320 -0.001 0.000 0.206 70 K C -0.460 176.047 176.600 -0.154 0.000 1.025 70 K CA -0.167 56.037 56.287 -0.139 0.000 1.135 70 K CB 0.891 33.330 32.500 -0.102 0.000 0.856 70 K HN -0.221 nan 8.250 nan 0.000 0.502 71 D N 0.164 120.430 120.400 -0.223 0.000 2.882 71 D HA -0.222 4.417 4.640 -0.001 0.000 0.229 71 D C -0.864 175.404 176.300 -0.054 0.000 1.167 71 D CA 0.987 54.900 54.000 -0.146 0.000 0.759 71 D CB -1.449 39.348 40.800 -0.005 0.000 1.088 71 D HN 0.370 nan 8.370 nan 0.000 0.425 72 Y N -3.096 117.191 120.300 -0.023 0.000 3.589 72 Y HA -0.276 4.275 4.550 0.001 0.000 0.218 72 Y C 0.434 176.318 175.900 -0.027 0.000 1.234 72 Y CA 0.528 58.613 58.100 -0.026 0.000 1.576 72 Y CB -1.813 36.626 38.460 -0.034 0.000 1.487 72 Y HN 0.318 nan 8.280 nan 0.000 0.616 73 L N -0.057 121.186 121.223 0.033 0.000 2.401 73 L HA 0.393 4.732 4.340 -0.001 0.000 0.266 73 L C 0.293 177.146 176.870 -0.028 0.000 0.991 73 L CA -1.258 53.571 54.840 -0.019 0.000 0.818 73 L CB 2.155 44.126 42.059 -0.147 0.000 1.321 73 L HN 0.043 nan 8.230 nan 0.000 0.413 74 K N 3.765 124.158 120.400 -0.011 0.000 2.436 74 K HA 0.178 4.497 4.320 -0.001 0.000 0.282 74 K C -2.291 174.294 176.600 -0.025 0.000 1.044 74 K CA -1.131 55.151 56.287 -0.009 0.000 1.028 74 K CB 0.619 33.122 32.500 0.005 0.000 0.919 74 K HN 0.156 nan 8.250 nan 0.000 0.474 75 P HA -0.069 nan 4.420 nan 0.000 0.262 75 P C -1.095 176.205 177.300 0.000 0.000 1.182 75 P CA 0.546 63.638 63.100 -0.014 0.000 0.761 75 P CB 0.406 32.102 31.700 -0.007 0.000 0.795 76 D N -0.606 119.800 120.400 0.011 0.000 3.068 76 D HA -0.165 4.474 4.640 -0.001 0.000 0.218 76 D C -0.110 176.204 176.300 0.023 0.000 1.145 76 D CA 0.765 54.781 54.000 0.026 0.000 0.896 76 D CB -1.268 39.545 40.800 0.023 0.000 1.105 76 D HN 0.450 nan 8.370 nan 0.000 0.423 77 D N 1.106 121.515 120.400 0.014 0.000 2.349 77 D HA 0.078 4.718 4.640 -0.001 0.000 0.266 77 D C 1.401 177.722 176.300 0.034 0.000 1.293 77 D CA 0.620 54.631 54.000 0.018 0.000 0.926 77 D CB 0.744 41.550 40.800 0.009 0.000 1.090 77 D HN 0.176 nan 8.370 nan 0.000 0.502 78 S N 3.805 119.526 115.700 0.035 0.000 2.474 78 S HA -0.117 4.352 4.470 -0.001 0.000 0.235 78 S C 1.578 176.206 174.600 0.046 0.000 0.997 78 S CA 0.388 58.612 58.200 0.041 0.000 0.949 78 S CB 0.010 63.231 63.200 0.035 0.000 0.766 78 S HN 0.494 nan 8.310 nan 0.000 0.517 79 R N 0.535 121.063 120.500 0.047 0.000 2.236 79 R HA 0.192 4.531 4.340 -0.001 0.000 0.208 79 R C -0.215 176.125 176.300 0.067 0.000 1.036 79 R CA 0.305 56.440 56.100 0.058 0.000 1.001 79 R CB -0.130 30.205 30.300 0.059 0.000 0.896 79 R HN 0.285 nan 8.270 nan 0.000 0.464 80 V N 2.097 122.044 119.914 0.056 0.000 2.372 80 V HA 0.057 4.176 4.120 -0.001 0.000 0.261 80 V C 1.440 177.554 176.094 0.033 0.000 1.055 80 V CA 0.030 62.355 62.300 0.041 0.000 0.930 80 V CB 0.968 32.815 31.823 0.039 0.000 1.031 80 V HN 0.210 nan 8.190 nan 0.000 0.479 81 I N 3.564 124.117 120.570 -0.028 0.000 2.252 81 I HA 0.030 4.199 4.170 -0.001 0.000 0.245 81 I C 1.140 177.198 176.117 -0.098 0.000 1.102 81 I CA 1.450 62.704 61.300 -0.076 0.000 1.385 81 I CB 0.057 37.954 38.000 -0.171 0.000 1.064 81 I HN 0.717 nan 8.210 nan 0.000 0.414 82 A N -0.303 122.443 122.820 -0.125 0.000 2.608 82 A HA 0.682 5.001 4.320 -0.001 0.000 0.292 82 A C -1.365 176.270 177.584 0.084 0.000 1.066 82 A CA -0.503 51.511 52.037 -0.038 0.000 0.676 82 A CB 0.991 19.899 19.000 -0.153 0.000 1.277 82 A HN 0.469 nan 8.150 nan 0.000 0.413 83 H N -1.631 117.503 119.070 0.107 0.000 3.064 83 H HA 0.740 5.294 4.556 -0.003 0.000 0.352 83 H C -0.140 175.314 175.328 0.211 0.000 1.260 83 H CA -0.190 55.945 56.048 0.145 0.000 1.160 83 H CB 0.718 30.503 29.762 0.039 0.000 1.879 83 H HN 0.883 nan 8.280 nan 0.000 0.544 84 T N -0.982 113.771 114.554 0.331 0.000 2.770 84 T HA 0.273 4.622 4.350 -0.001 0.000 0.281 84 T C 0.378 175.263 174.700 0.309 0.000 0.981 84 T CA -0.838 61.397 62.100 0.225 0.000 0.955 84 T CB 0.798 69.819 68.868 0.255 0.000 1.060 84 T HN 0.901 nan 8.240 nan 0.000 0.531 85 K N -0.163 120.365 120.400 0.213 0.000 2.149 85 K HA 0.387 4.706 4.320 -0.001 0.000 0.245 85 K C -0.304 176.426 176.600 0.216 0.000 1.024 85 K CA -0.965 55.451 56.287 0.215 0.000 0.899 85 K CB 0.228 32.810 32.500 0.136 0.000 1.038 85 K HN 0.463 nan 8.250 nan 0.000 0.496 86 L N 2.611 123.941 121.223 0.180 0.000 2.367 86 L HA 0.294 4.633 4.340 -0.001 0.000 0.275 86 L C -0.404 176.566 176.870 0.168 0.000 1.129 86 L CA -0.002 54.951 54.840 0.189 0.000 0.839 86 L CB 0.306 42.453 42.059 0.147 0.000 1.133 86 L HN 0.683 nan 8.230 nan 0.000 0.453 87 I N 2.001 122.699 120.570 0.214 0.000 2.569 87 I HA 0.861 5.031 4.170 -0.001 0.000 0.296 87 I C 0.265 176.513 176.117 0.218 0.000 1.028 87 I CA -0.648 60.769 61.300 0.196 0.000 1.082 87 I CB 1.830 39.959 38.000 0.216 0.000 1.264 87 I HN 0.626 nan 8.210 nan 0.000 0.429 88 G N 2.671 111.517 108.800 0.076 0.000 2.535 88 G HA2 0.470 4.430 3.960 -0.001 0.000 0.303 88 G HA3 0.470 4.430 3.960 -0.001 0.000 0.303 88 G C -0.259 174.412 174.900 -0.382 0.000 1.237 88 G CA -0.515 44.525 45.100 -0.099 0.000 0.986 88 G HN 0.946 nan 8.290 nan 0.000 0.494 89 S N -1.340 113.870 115.700 -0.816 0.000 2.558 89 S HA 0.378 4.847 4.470 -0.001 0.000 0.288 89 S C 1.498 175.974 174.600 -0.206 0.000 1.318 89 S CA 0.658 58.427 58.200 -0.719 0.000 1.056 89 S CB 0.775 63.705 63.200 -0.450 0.000 0.853 89 S HN 2.460 nan 8.310 nan 0.000 0.505 90 G N 1.174 109.941 108.800 -0.055 0.000 2.234 90 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 90 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 90 G C -0.045 174.867 174.900 0.020 0.000 0.987 90 G CA 0.484 45.584 45.100 -0.000 0.000 0.625 90 G HN 0.922 nan 8.290 nan 0.000 0.532 91 E N 0.374 120.591 120.200 0.029 0.000 2.314 91 E HA 0.646 4.995 4.350 -0.001 0.000 0.262 91 E C 0.063 176.713 176.600 0.083 0.000 1.093 91 E CA -0.427 56.002 56.400 0.049 0.000 0.908 91 E CB 0.540 30.272 29.700 0.052 0.000 1.091 91 E HN 0.314 nan 8.360 nan 0.000 0.425 92 K N 1.292 121.730 120.400 0.064 0.000 2.469 92 K HA 0.404 4.723 4.320 -0.001 0.000 0.254 92 K C -1.653 174.977 176.600 0.050 0.000 0.939 92 K CA -0.777 55.545 56.287 0.058 0.000 0.812 92 K CB 1.923 34.441 32.500 0.029 0.000 1.301 92 K HN 0.346 nan 8.250 nan 0.000 0.433 93 D N -0.037 120.391 120.400 0.045 0.000 2.803 93 D HA 0.330 4.969 4.640 -0.001 0.000 0.218 93 D C -1.607 174.692 176.300 -0.001 0.000 1.245 93 D CA -0.211 53.809 54.000 0.034 0.000 0.821 93 D CB 1.929 42.772 40.800 0.072 0.000 1.626 93 D HN 0.336 nan 8.370 nan 0.000 0.487 94 S N 0.849 116.533 115.700 -0.027 0.000 2.536 94 S HA 0.756 5.225 4.470 -0.001 0.000 0.298 94 S C -1.252 173.316 174.600 -0.053 0.000 1.083 94 S CA -0.748 57.408 58.200 -0.074 0.000 0.995 94 S CB 1.940 65.078 63.200 -0.103 0.000 1.058 94 S HN 0.392 nan 8.310 nan 0.000 0.488 95 V N 2.361 122.237 119.914 -0.064 0.000 2.735 95 V HA 0.733 4.852 4.120 -0.001 0.000 0.310 95 V C -0.873 175.219 176.094 -0.003 0.000 1.061 95 V CA -0.113 62.186 62.300 -0.002 0.000 0.913 95 V CB 2.222 34.094 31.823 0.083 0.000 1.005 95 V HN 0.931 nan 8.190 nan 0.000 0.428 96 T N 7.365 121.927 114.554 0.013 0.000 2.829 96 T HA 0.767 5.116 4.350 -0.001 0.000 0.280 96 T C -0.903 173.860 174.700 0.105 0.000 0.999 96 T CA -0.092 61.978 62.100 -0.049 0.000 0.983 96 T CB 1.067 69.871 68.868 -0.107 0.000 0.968 96 T HN 0.686 nan 8.240 nan 0.000 0.446 97 F N -0.364 119.602 119.950 0.027 0.000 2.629 97 F HA 0.713 5.239 4.527 -0.002 0.000 0.316 97 F C -0.659 175.166 175.800 0.041 0.000 1.081 97 F CA -1.567 56.457 58.000 0.040 0.000 0.954 97 F CB 0.867 39.907 39.000 0.067 0.000 1.337 97 F HN 0.271 nan 8.300 nan 0.000 0.474 98 D N 1.292 121.811 120.400 0.198 0.000 2.325 98 D HA 0.192 4.831 4.640 -0.001 0.000 0.251 98 D C 0.925 177.309 176.300 0.140 0.000 1.196 98 D CA -0.054 54.004 54.000 0.096 0.000 0.866 98 D CB 1.795 42.649 40.800 0.090 0.000 1.101 98 D HN 0.453 nan 8.370 nan 0.000 0.476 99 V N 3.287 123.228 119.914 0.046 0.000 2.759 99 V HA -0.200 3.919 4.120 -0.001 0.000 0.256 99 V C 2.132 178.259 176.094 0.055 0.000 1.080 99 V CA 1.802 64.134 62.300 0.052 0.000 1.101 99 V CB -0.545 31.272 31.823 -0.010 0.000 0.698 99 V HN 0.594 nan 8.190 nan 0.000 0.477 100 S N 0.292 116.023 115.700 0.051 0.000 2.507 100 S HA -0.109 4.360 4.470 -0.001 0.000 0.235 100 S C 2.049 176.688 174.600 0.065 0.000 0.988 100 S CA 1.155 59.386 58.200 0.052 0.000 0.944 100 S CB -0.567 62.657 63.200 0.041 0.000 0.762 100 S HN 0.733 nan 8.310 nan 0.000 0.526 101 K N 1.051 121.499 120.400 0.082 0.000 2.504 101 K HA 0.348 4.667 4.320 -0.001 0.000 0.195 101 K C 0.578 177.207 176.600 0.048 0.000 1.036 101 K CA 0.670 57.001 56.287 0.073 0.000 0.984 101 K CB -0.706 31.846 32.500 0.087 0.000 0.788 101 K HN 0.553 nan 8.250 nan 0.000 0.488 102 L N 0.547 121.790 121.223 0.033 0.000 2.365 102 L HA 0.426 4.765 4.340 -0.001 0.000 0.273 102 L C -0.465 176.489 176.870 0.141 0.000 1.000 102 L CA -1.103 53.734 54.840 -0.006 0.000 0.819 102 L CB 2.488 44.425 42.059 -0.203 0.000 1.284 102 L HN 0.035 nan 8.230 nan 0.000 0.418 103 K N 2.070 122.654 120.400 0.307 0.000 2.265 103 K HA 0.363 4.682 4.320 -0.001 0.000 0.267 103 K C -0.783 175.940 176.600 0.206 0.000 0.994 103 K CA -0.875 55.538 56.287 0.211 0.000 0.860 103 K CB 1.762 34.364 32.500 0.169 0.000 1.099 103 K HN 0.423 nan 8.250 nan 0.000 0.448 104 E N 0.360 120.636 120.200 0.125 0.000 2.568 104 E HA -0.033 4.316 4.350 -0.001 0.000 0.262 104 E C 1.181 177.823 176.600 0.069 0.000 0.961 104 E CA 1.734 58.190 56.400 0.094 0.000 0.945 104 E CB 0.211 29.946 29.700 0.059 0.000 0.924 104 E HN 0.841 nan 8.360 nan 0.000 0.467 105 G N 1.821 110.652 108.800 0.052 0.000 2.241 105 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.244 105 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.244 105 G C 0.289 175.168 174.900 -0.034 0.000 0.998 105 G CA 0.332 45.439 45.100 0.012 0.000 0.621 105 G HN 0.526 nan 8.290 nan 0.000 0.519 106 E N 1.250 121.414 120.200 -0.060 0.000 2.349 106 E HA 0.596 4.945 4.350 -0.001 0.000 0.265 106 E C 0.370 176.737 176.600 -0.389 0.000 1.064 106 E CA -0.266 55.977 56.400 -0.262 0.000 0.886 106 E CB 0.371 29.845 29.700 -0.377 0.000 1.036 106 E HN 0.441 nan 8.360 nan 0.000 0.413 107 Q N 2.643 122.186 119.800 -0.429 0.000 2.303 107 Q HA 0.299 4.638 4.340 -0.001 0.000 0.257 107 Q C -1.104 174.616 176.000 -0.468 0.000 0.941 107 Q CA -0.499 55.121 55.803 -0.306 0.000 0.931 107 Q CB 1.061 29.703 28.738 -0.161 0.000 1.215 107 Q HN 0.506 nan 8.270 nan 0.000 0.437 108 Y N 1.288 121.605 120.300 0.027 0.000 2.468 108 Y HA 0.525 5.074 4.550 -0.001 0.000 0.342 108 Y C 0.015 175.948 175.900 0.055 0.000 1.021 108 Y CA -0.950 57.173 58.100 0.039 0.000 1.079 108 Y CB 1.471 39.956 38.460 0.041 0.000 1.226 108 Y HN 0.397 nan 8.280 nan 0.000 0.460 109 M N 3.999 123.743 119.600 0.240 0.000 2.395 109 M HA 0.389 4.868 4.480 -0.001 0.000 0.307 109 M C -1.089 175.334 176.300 0.205 0.000 1.091 109 M CA -0.945 54.457 55.300 0.170 0.000 0.919 109 M CB 1.702 34.378 32.600 0.125 0.000 1.662 109 M HN 0.659 nan 8.290 nan 0.000 0.440 110 F N 1.745 121.713 119.950 0.030 0.000 2.523 110 F HA 0.986 5.512 4.527 -0.002 0.000 0.329 110 F C -1.036 174.728 175.800 -0.059 0.000 1.061 110 F CA -1.100 56.661 58.000 -0.398 0.000 0.967 110 F CB 1.247 39.864 39.000 -0.638 0.000 1.218 110 F HN 0.548 nan 8.300 nan 0.000 0.480 111 F N -0.482 119.412 119.950 -0.094 0.000 2.900 111 F HA 0.535 5.061 4.527 -0.001 0.000 0.321 111 F C -1.878 174.070 175.800 0.247 0.000 1.160 111 F CA -1.905 56.158 58.000 0.106 0.000 0.890 111 F CB 0.647 39.626 39.000 -0.035 0.000 1.334 111 F HN 0.826 nan 8.300 nan 0.000 0.459 112 C N 1.820 121.408 119.300 0.479 0.000 2.340 112 C HA 0.612 5.071 4.460 -0.001 0.000 0.323 112 C C 1.200 176.348 174.990 0.264 0.000 1.260 112 C CA 0.541 59.755 59.018 0.326 0.000 1.464 112 C CB 0.441 28.275 27.740 0.156 0.000 2.156 112 C HN 1.045 nan 8.230 nan 0.000 0.476 113 T N 2.461 117.136 114.554 0.202 0.000 3.081 113 T HA 0.211 4.560 4.350 -0.001 0.000 0.250 113 T C -2.034 172.612 174.700 -0.090 0.000 1.100 113 T CA -0.216 61.971 62.100 0.146 0.000 1.038 113 T CB -0.730 68.252 68.868 0.190 0.000 0.962 113 T HN 0.550 nan 8.240 nan 0.000 0.516 114 P HA 0.205 nan 4.420 nan 0.000 0.268 114 P C -2.571 174.333 177.300 -0.659 0.000 1.208 114 P CA -1.216 61.296 63.100 -0.980 0.000 0.777 114 P CB -0.427 30.500 31.700 -1.288 0.000 0.875 115 P HA -0.038 nan 4.420 nan 0.000 0.260 115 P C 0.993 178.247 177.300 -0.076 0.000 1.172 115 P CA 1.872 64.807 63.100 -0.274 0.000 0.760 115 P CB -0.239 31.317 31.700 -0.239 0.000 0.773 116 G N 2.289 111.090 108.800 0.003 0.000 2.176 116 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.253 116 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.253 116 G C 0.940 175.919 174.900 0.131 0.000 0.979 116 G CA 0.114 45.257 45.100 0.072 0.000 0.641 116 G HN 0.681 nan 8.290 nan 0.000 0.530 117 H N 0.141 119.163 119.070 -0.080 0.000 2.506 117 H HA 0.067 4.622 4.556 -0.001 0.000 0.289 117 H C 2.870 178.168 175.328 -0.050 0.000 1.009 117 H CA 0.993 57.003 56.048 -0.064 0.000 1.303 117 H CB 0.255 29.987 29.762 -0.051 0.000 1.453 117 H HN 0.587 nan 8.280 nan 0.000 0.526 118 S N 1.212 116.973 115.700 0.100 0.000 2.399 118 S HA -0.092 4.377 4.470 -0.001 0.000 0.231 118 S C 2.307 176.911 174.600 0.007 0.000 1.022 118 S CA 0.731 58.973 58.200 0.071 0.000 0.983 118 S CB -0.234 62.980 63.200 0.024 0.000 0.803 118 S HN 0.383 nan 8.310 nan 0.000 0.480 119 A N 1.569 124.379 122.820 -0.018 0.000 1.969 119 A HA 0.229 4.548 4.320 -0.001 0.000 0.218 119 A C 2.215 179.780 177.584 -0.032 0.000 1.169 119 A CA 1.254 53.269 52.037 -0.037 0.000 0.635 119 A CB -0.566 18.410 19.000 -0.039 0.000 0.810 119 A HN 0.571 nan 8.150 nan 0.000 0.445 120 L N -1.950 119.251 121.223 -0.037 0.000 2.515 120 L HA 0.260 4.599 4.340 -0.001 0.000 0.223 120 L C 0.786 177.630 176.870 -0.044 0.000 1.079 120 L CA 0.111 54.922 54.840 -0.049 0.000 0.857 120 L CB 0.023 42.032 42.059 -0.084 0.000 1.050 120 L HN 0.262 nan 8.230 nan 0.000 0.476 121 M N 2.004 121.575 119.600 -0.047 0.000 2.741 121 M HA 0.266 4.745 4.480 -0.001 0.000 0.283 121 M C -0.742 175.711 176.300 0.255 0.000 1.176 121 M CA 0.007 55.268 55.300 -0.065 0.000 1.139 121 M CB 0.431 32.737 32.600 -0.490 0.000 1.234 121 M HN 0.051 nan 8.290 nan 0.000 0.497 122 K N -0.171 120.344 120.400 0.191 0.000 2.533 122 K HA 0.977 5.296 4.320 -0.001 0.000 0.272 122 K C -0.800 175.551 176.600 -0.416 0.000 0.985 122 K CA -1.083 55.180 56.287 -0.041 0.000 0.876 122 K CB 2.332 34.809 32.500 -0.039 0.000 1.452 122 K HN 0.329 nan 8.250 nan 0.000 0.439 123 G N 0.027 108.201 108.800 -1.045 0.000 2.550 123 G HA2 0.483 4.442 3.960 -0.001 0.000 0.293 123 G HA3 0.483 4.442 3.960 -0.001 0.000 0.293 123 G C -1.321 173.215 174.900 -0.605 0.000 1.402 123 G CA -0.651 43.891 45.100 -0.931 0.000 0.784 123 G HN 0.778 nan 8.290 nan 0.000 0.482 124 T N -1.618 112.879 114.554 -0.096 0.000 2.909 124 T HA 0.672 5.021 4.350 -0.001 0.000 0.286 124 T C -0.295 174.616 174.700 0.351 0.000 1.002 124 T CA -0.541 61.623 62.100 0.106 0.000 1.074 124 T CB 1.768 70.692 68.868 0.093 0.000 0.984 124 T HN 0.786 nan 8.240 nan 0.000 0.495 125 L N 2.148 123.581 121.223 0.348 0.000 2.333 125 L HA 0.677 5.016 4.340 -0.001 0.000 0.280 125 L C -0.810 176.199 176.870 0.232 0.000 1.004 125 L CA -0.222 54.805 54.840 0.313 0.000 0.820 125 L CB 1.890 44.142 42.059 0.320 0.000 1.247 125 L HN 0.896 nan 8.230 nan 0.000 0.416 126 T N 5.408 120.045 114.554 0.139 0.000 2.881 126 T HA 0.465 4.814 4.350 -0.001 0.000 0.290 126 T C -0.391 174.341 174.700 0.054 0.000 1.000 126 T CA -0.477 61.695 62.100 0.121 0.000 0.978 126 T CB 1.456 70.379 68.868 0.093 0.000 0.997 126 T HN 0.398 nan 8.240 nan 0.000 0.443 127 L N 3.207 124.475 121.223 0.075 0.000 2.416 127 L HA 0.498 4.837 4.340 -0.001 0.000 0.272 127 L C 0.488 177.375 176.870 0.028 0.000 1.161 127 L CA -0.049 54.809 54.840 0.030 0.000 0.845 127 L CB 0.563 42.657 42.059 0.058 0.000 1.119 127 L HN 0.493 nan 8.230 nan 0.000 0.464 128 K N 0.000 120.406 120.400 0.009 0.000 2.780 128 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.296 56.287 0.015 0.000 0.838 128 K CB 0.000 32.509 32.500 0.015 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543