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 1r1c_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNFVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DFLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEHWMF FCTFPGHSAL 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 0.000 177.544 177.584 -0.067 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 1 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 2 E N 0.360 120.521 120.200 -0.065 0.000 2.493 2 E HA 0.300 4.650 4.350 0.000 0.000 0.255 2 E C 0.340 176.890 176.600 -0.084 0.000 0.999 2 E CA 0.992 57.359 56.400 -0.055 0.000 0.934 2 E CB -0.079 29.589 29.700 -0.053 0.000 0.940 2 E HN 1.148 nan 8.360 nan 0.000 0.473 3 c N 3.477 122.063 118.600 -0.023 0.000 4.274 3 c HA -0.192 4.378 4.570 0.000 0.000 0.297 3 c C 0.282 174.157 174.090 -0.359 0.000 1.446 3 c CA 0.939 57.272 56.329 0.007 0.000 2.016 3 c CB -3.150 39.341 42.510 -0.032 0.000 1.273 3 c HN 0.726 nan 8.230 nan 0.000 0.782 4 S N -2.378 113.060 115.700 -0.437 0.000 2.596 4 S HA 0.827 5.297 4.470 0.000 0.000 0.270 4 S C -1.096 173.167 174.600 -0.561 0.000 1.155 4 S CA -0.325 57.341 58.200 -0.890 0.000 0.827 4 S CB 2.237 65.117 63.200 -0.534 0.000 1.130 4 S HN 1.171 nan 8.310 nan 0.000 0.467 5 V N 0.860 120.433 119.914 -0.568 0.000 2.789 5 V HA 0.605 4.725 4.120 0.000 0.000 0.311 5 V C -1.867 174.071 176.094 -0.260 0.000 1.073 5 V CA -0.615 61.538 62.300 -0.244 0.000 0.921 5 V CB 2.082 33.862 31.823 -0.070 0.000 1.009 5 V HN 1.035 nan 8.190 nan 0.000 0.426 6 D N 5.207 125.506 120.400 -0.168 0.000 2.233 6 D HA 0.558 5.198 4.640 0.000 0.000 0.240 6 D C -0.525 175.705 176.300 -0.117 0.000 1.074 6 D CA 0.348 54.261 54.000 -0.144 0.000 0.838 6 D CB 2.106 42.851 40.800 -0.093 0.000 1.124 6 D HN 0.607 nan 8.370 nan 0.000 0.475 7 I N 0.835 121.333 120.570 -0.120 0.000 2.730 7 I HA 0.298 4.468 4.170 0.000 0.000 0.298 7 I C -1.417 174.735 176.117 0.058 0.000 1.089 7 I CA -0.567 60.700 61.300 -0.055 0.000 1.041 7 I CB 1.736 39.627 38.000 -0.182 0.000 1.235 7 I HN 0.197 nan 8.210 nan 0.000 0.423 8 Q N 4.785 124.668 119.800 0.139 0.000 2.413 8 Q HA 0.728 5.068 4.340 0.000 0.000 0.276 8 Q C -0.770 175.365 176.000 0.224 0.000 1.099 8 Q CA -1.056 54.843 55.803 0.159 0.000 0.814 8 Q CB 2.203 30.993 28.738 0.087 0.000 1.379 8 Q HN 0.780 nan 8.270 nan 0.000 0.436 9 G N 1.298 110.129 108.800 0.050 0.000 2.470 9 G HA2 0.546 4.506 3.960 0.000 0.000 0.320 9 G HA3 0.546 4.506 3.960 0.000 0.000 0.320 9 G C -0.952 173.722 174.900 -0.377 0.000 1.245 9 G CA -0.400 44.467 45.100 -0.387 0.000 0.935 9 G HN 0.647 nan 8.290 nan 0.000 0.476 10 N N 0.016 118.520 118.700 -0.326 0.000 3.100 10 N HA 0.314 5.054 4.740 0.000 0.000 0.344 10 N C -0.022 175.459 175.510 -0.049 0.000 1.413 10 N CA -0.907 52.027 53.050 -0.194 0.000 0.752 10 N CB 0.697 39.148 38.487 -0.061 0.000 1.519 10 N HN 0.125 nan 8.380 nan 0.000 0.620 11 D N -0.986 119.448 120.400 0.058 0.000 2.378 11 D HA -0.012 4.628 4.640 0.000 0.000 0.227 11 D C 0.142 176.441 176.300 -0.002 0.000 1.012 11 D CA 0.917 54.968 54.000 0.085 0.000 0.905 11 D CB -0.050 40.805 40.800 0.091 0.000 0.895 11 D HN 0.475 nan 8.370 nan 0.000 0.532 12 Q N -0.384 119.391 119.800 -0.042 0.000 2.201 12 Q HA 0.299 4.639 4.340 0.000 0.000 0.217 12 Q C 0.518 176.438 176.000 -0.134 0.000 0.860 12 Q CA -0.216 55.546 55.803 -0.068 0.000 0.984 12 Q CB 0.184 28.893 28.738 -0.048 0.000 1.095 12 Q HN 0.085 nan 8.270 nan 0.000 0.477 13 M N 0.341 119.825 119.600 -0.193 0.000 2.461 13 M HA -0.320 4.160 4.480 0.000 0.000 0.203 13 M C -0.992 175.078 176.300 -0.383 0.000 0.428 13 M CA 0.583 55.663 55.300 -0.366 0.000 0.509 13 M CB -0.347 32.027 32.600 -0.377 0.000 1.851 13 M HN 0.269 nan 8.290 nan 0.000 0.834 14 Q N 0.002 119.585 119.800 -0.362 0.000 2.451 14 Q HA 0.714 5.054 4.340 0.000 0.000 0.281 14 Q C -1.412 174.390 176.000 -0.329 0.000 1.099 14 Q CA -0.505 55.117 55.803 -0.300 0.000 0.806 14 Q CB 1.252 29.922 28.738 -0.115 0.000 1.419 14 Q HN 0.282 nan 8.270 nan 0.000 0.427 15 F N 1.817 121.712 119.950 -0.092 0.000 2.371 15 F HA 0.257 4.784 4.527 0.000 0.000 0.329 15 F C 1.363 177.178 175.800 0.026 0.000 1.107 15 F CA -0.502 57.492 58.000 -0.009 0.000 1.137 15 F CB 0.831 39.922 39.000 0.153 0.000 1.214 15 F HN 0.705 nan 8.300 nan 0.000 0.536 16 N N -0.303 118.549 118.700 0.253 0.000 2.362 16 N HA 0.016 4.756 4.740 0.000 0.000 0.211 16 N C -0.220 175.376 175.510 0.143 0.000 1.170 16 N CA 0.164 53.300 53.050 0.144 0.000 0.828 16 N CB 0.204 38.746 38.487 0.092 0.000 1.034 16 N HN 0.530 nan 8.380 nan 0.000 0.475 17 T N -0.455 114.223 114.554 0.208 0.000 2.889 17 T HA 0.358 4.708 4.350 0.000 0.000 0.315 17 T C -0.961 173.929 174.700 0.317 0.000 1.291 17 T CA -0.839 61.380 62.100 0.198 0.000 1.028 17 T CB 0.669 69.616 68.868 0.131 0.000 1.235 17 T HN 0.418 nan 8.240 nan 0.000 0.491 18 N N 1.425 120.288 118.700 0.272 0.000 2.197 18 N HA 0.540 5.280 4.740 0.000 0.000 0.228 18 N C -0.341 175.350 175.510 0.301 0.000 1.212 18 N CA -0.757 52.456 53.050 0.272 0.000 0.883 18 N CB 1.148 39.712 38.487 0.129 0.000 1.107 18 N HN 0.593 nan 8.380 nan 0.000 0.519 19 A N 1.079 124.106 122.820 0.346 0.000 2.466 19 A HA 0.541 4.862 4.320 0.000 0.000 0.284 19 A C -1.341 176.374 177.584 0.218 0.000 1.049 19 A CA -0.508 51.707 52.037 0.296 0.000 0.760 19 A CB 0.946 20.047 19.000 0.170 0.000 1.274 19 A HN 0.246 nan 8.150 nan 0.000 0.412 20 I N 2.608 123.309 120.570 0.219 0.000 2.433 20 I HA 0.510 4.680 4.170 0.000 0.000 0.292 20 I C 0.207 176.338 176.117 0.024 0.000 1.001 20 I CA -0.394 60.938 61.300 0.053 0.000 1.119 20 I CB 2.534 40.475 38.000 -0.098 0.000 1.289 20 I HN 0.736 nan 8.210 nan 0.000 0.438 21 T N 3.074 117.611 114.554 -0.029 0.000 2.885 21 T HA 0.717 5.067 4.350 0.000 0.000 0.285 21 T C -0.548 174.011 174.700 -0.235 0.000 1.019 21 T CA -0.801 61.252 62.100 -0.079 0.000 1.010 21 T CB 2.102 70.960 68.868 -0.017 0.000 1.022 21 T HN 0.180 nan 8.240 nan 0.000 0.466 22 V N 2.423 122.162 119.914 -0.293 0.000 2.443 22 V HA 0.319 4.439 4.120 0.000 0.000 0.293 22 V C -0.069 175.913 176.094 -0.186 0.000 1.021 22 V CA -0.974 61.062 62.300 -0.440 0.000 0.848 22 V CB 1.480 32.876 31.823 -0.712 0.000 0.998 22 V HN 1.032 nan 8.190 nan 0.000 0.424 23 D N 3.619 123.969 120.400 -0.083 0.000 2.488 23 D HA -0.015 4.625 4.640 0.000 0.000 0.238 23 D C 0.962 177.228 176.300 -0.055 0.000 1.138 23 D CA -0.011 53.964 54.000 -0.042 0.000 0.873 23 D CB 1.325 42.122 40.800 -0.006 0.000 1.183 23 D HN 0.487 nan 8.370 nan 0.000 0.458 24 K N 1.692 122.065 120.400 -0.043 0.000 2.504 24 K HA -0.066 4.254 4.320 0.000 0.000 0.195 24 K C 1.586 178.170 176.600 -0.027 0.000 1.036 24 K CA 0.806 57.070 56.287 -0.038 0.000 0.984 24 K CB -0.338 32.149 32.500 -0.021 0.000 0.788 24 K HN 0.349 nan 8.250 nan 0.000 0.488 25 S N -1.345 114.343 115.700 -0.021 0.000 2.515 25 S HA -0.017 4.453 4.470 0.000 0.000 0.231 25 S C 0.783 175.372 174.600 -0.019 0.000 0.987 25 S CA -0.075 58.115 58.200 -0.016 0.000 0.936 25 S CB -0.803 62.391 63.200 -0.011 0.000 0.766 25 S HN 0.184 nan 8.310 nan 0.000 0.528 26 c N 3.017 121.604 118.600 -0.022 0.000 2.499 26 c HA 0.377 4.947 4.570 0.000 0.000 0.386 26 c C 1.746 175.813 174.090 -0.039 0.000 1.293 26 c CA -0.742 55.575 56.329 -0.021 0.000 1.884 26 c CB 0.325 42.846 42.510 0.018 0.000 2.509 26 c HN 0.501 nan 8.230 nan 0.000 0.566 27 K N 1.073 121.448 120.400 -0.041 0.000 2.186 27 K HA 0.024 4.344 4.320 0.000 0.000 0.202 27 K C 0.560 177.120 176.600 -0.067 0.000 1.052 27 K CA 1.039 57.300 56.287 -0.044 0.000 0.965 27 K CB 0.243 32.723 32.500 -0.034 0.000 0.746 27 K HN 0.743 nan 8.250 nan 0.000 0.457 28 Q N -0.965 118.780 119.800 -0.092 0.000 2.456 28 Q HA 0.406 4.746 4.340 0.000 0.000 0.283 28 Q C -1.594 174.298 176.000 -0.179 0.000 1.084 28 Q CA -0.771 54.936 55.803 -0.161 0.000 0.801 28 Q CB 2.295 30.947 28.738 -0.143 0.000 1.434 28 Q HN -0.082 nan 8.270 nan 0.000 0.419 29 F N 0.166 119.763 119.950 -0.588 0.000 2.574 29 F HA 0.443 4.970 4.527 0.000 0.000 0.313 29 F C -1.231 174.205 175.800 -0.608 0.000 1.130 29 F CA -0.206 57.421 58.000 -0.622 0.000 0.936 29 F CB 2.281 40.806 39.000 -0.791 0.000 1.219 29 F HN 0.350 nan 8.300 nan 0.000 0.445 30 T N 5.355 119.322 114.554 -0.979 0.000 2.792 30 T HA 0.583 4.933 4.350 0.000 0.000 0.280 30 T C -1.181 173.061 174.700 -0.764 0.000 0.990 30 T CA -0.512 61.196 62.100 -0.653 0.000 0.960 30 T CB 1.451 70.042 68.868 -0.462 0.000 0.939 30 T HN 0.329 nan 8.240 nan 0.000 0.439 31 V N 5.159 124.792 119.914 -0.468 0.000 2.384 31 V HA 0.420 4.540 4.120 0.000 0.000 0.287 31 V C -0.366 175.492 176.094 -0.394 0.000 1.020 31 V CA -1.029 60.957 62.300 -0.523 0.000 0.850 31 V CB 1.430 32.790 31.823 -0.772 0.000 0.987 31 V HN 0.761 nan 8.190 nan 0.000 0.436 32 N N 4.615 123.114 118.700 -0.335 0.000 2.469 32 N HA 0.442 5.182 4.740 0.000 0.000 0.253 32 N C -0.883 174.535 175.510 -0.153 0.000 0.970 32 N CA -0.414 52.514 53.050 -0.203 0.000 0.940 32 N CB 2.191 40.580 38.487 -0.163 0.000 1.128 32 N HN 0.512 nan 8.380 nan 0.000 0.503 33 L N 2.206 123.381 121.223 -0.079 0.000 2.295 33 L HA 0.571 4.911 4.340 0.000 0.000 0.285 33 L C 0.066 176.984 176.870 0.080 0.000 1.035 33 L CA -0.192 54.663 54.840 0.025 0.000 0.806 33 L CB 1.063 43.194 42.059 0.119 0.000 1.214 33 L HN 0.590 nan 8.230 nan 0.000 0.426 34 S N 2.417 118.183 115.700 0.109 0.000 2.627 34 S HA 0.521 4.991 4.470 0.000 0.000 0.283 34 S C -0.998 173.716 174.600 0.191 0.000 1.127 34 S CA -0.673 57.605 58.200 0.131 0.000 0.863 34 S CB 1.198 64.447 63.200 0.083 0.000 1.121 34 S HN 0.812 nan 8.310 nan 0.000 0.479 35 H N 1.476 120.609 119.070 0.104 0.000 2.791 35 H HA 0.442 4.998 4.556 0.000 0.000 0.272 35 H C -2.172 173.198 175.328 0.069 0.000 1.188 35 H CA -2.361 53.755 56.048 0.113 0.000 1.436 35 H CB 1.304 31.127 29.762 0.102 0.000 1.467 35 H HN 0.450 nan 8.280 nan 0.000 0.500 36 P HA 0.071 nan 4.420 nan 0.000 0.252 36 P C 0.894 178.327 177.300 0.222 0.000 1.265 36 P CA 0.234 63.439 63.100 0.175 0.000 0.775 36 P CB 0.218 31.978 31.700 0.100 0.000 1.128 37 G N 1.552 110.660 108.800 0.513 0.000 2.535 37 G HA2 0.120 4.080 3.960 0.000 0.000 0.282 37 G HA3 0.120 4.080 3.960 0.000 0.000 0.282 37 G C 0.469 175.429 174.900 0.101 0.000 1.350 37 G CA -0.292 45.018 45.100 0.349 0.000 1.039 37 G HN 0.245 nan 8.290 nan 0.000 0.509 38 N N -1.963 116.757 118.700 0.034 0.000 2.170 38 N HA 0.125 4.865 4.740 0.000 0.000 0.222 38 N C -0.086 175.374 175.510 -0.083 0.000 1.218 38 N CA -0.222 52.804 53.050 -0.041 0.000 0.889 38 N CB 0.083 38.565 38.487 -0.008 0.000 1.083 38 N HN 0.283 nan 8.380 nan 0.000 0.520 39 L N 1.291 122.452 121.223 -0.103 0.000 2.357 39 L HA 0.583 4.923 4.340 0.000 0.000 0.273 39 L C -1.987 174.755 176.870 -0.214 0.000 1.080 39 L CA -2.172 52.603 54.840 -0.107 0.000 0.803 39 L CB 1.286 43.321 42.059 -0.039 0.000 1.174 39 L HN 0.050 nan 8.230 nan 0.000 0.443 40 P HA 0.071 nan 4.420 nan 0.000 0.274 40 P C -0.305 176.936 177.300 -0.098 0.000 1.246 40 P CA -0.585 62.447 63.100 -0.114 0.000 0.795 40 P CB 0.615 32.289 31.700 -0.043 0.000 1.006 41 K N 1.635 122.003 120.400 -0.053 0.000 2.280 41 K HA -0.163 4.157 4.320 0.000 0.000 0.202 41 K C 1.258 177.951 176.600 0.155 0.000 1.047 41 K CA 1.576 57.873 56.287 0.016 0.000 0.942 41 K CB -0.610 31.931 32.500 0.069 0.000 0.739 41 K HN 0.295 nan 8.250 nan 0.000 0.457 42 N N 1.057 119.854 118.700 0.163 0.000 2.446 42 N HA -0.086 4.654 4.740 0.000 0.000 0.179 42 N C 1.384 177.095 175.510 0.336 0.000 1.054 42 N CA 0.926 54.145 53.050 0.281 0.000 0.905 42 N CB 0.058 38.636 38.487 0.152 0.000 0.973 42 N HN 0.193 nan 8.380 nan 0.000 0.448 43 V N -0.131 119.867 119.914 0.141 0.000 2.690 43 V HA 0.226 4.346 4.120 0.000 0.000 0.240 43 V C 1.018 177.021 176.094 -0.151 0.000 1.078 43 V CA 0.816 63.167 62.300 0.086 0.000 1.102 43 V CB -0.095 31.750 31.823 0.037 0.000 0.800 43 V HN 0.262 nan 8.190 nan 0.000 0.479 44 M N 1.019 120.453 119.600 -0.277 0.000 3.114 44 M HA 0.523 5.003 4.480 0.000 0.000 0.386 44 M C 0.332 176.277 176.300 -0.592 0.000 1.417 44 M CA -0.511 54.539 55.300 -0.417 0.000 0.785 44 M CB 0.130 32.642 32.600 -0.147 0.000 1.413 44 M HN 0.148 nan 8.290 nan 0.000 0.498 45 G N 0.733 109.121 108.800 -0.687 0.000 2.441 45 G HA2 0.371 4.331 3.960 0.000 0.000 0.243 45 G HA3 0.371 4.331 3.960 0.000 0.000 0.243 45 G C -0.804 173.939 174.900 -0.262 0.000 1.281 45 G CA -0.095 44.846 45.100 -0.265 0.000 0.854 45 G HN 0.618 nan 8.290 nan 0.000 0.560 46 H N 0.539 119.734 119.070 0.208 0.000 2.690 46 H HA 0.407 4.964 4.556 0.000 0.000 0.368 46 H C -0.155 175.340 175.328 0.279 0.000 1.150 46 H CA -0.878 55.296 56.048 0.209 0.000 1.174 46 H CB 2.282 32.081 29.762 0.061 0.000 1.684 46 H HN 0.689 nan 8.280 nan 0.000 0.538 47 N N 0.420 119.393 118.700 0.456 0.000 2.577 47 N HA 0.381 5.122 4.740 0.000 0.000 0.285 47 N C -1.589 174.213 175.510 0.487 0.000 1.309 47 N CA -0.895 52.396 53.050 0.401 0.000 0.798 47 N CB 1.738 40.412 38.487 0.311 0.000 1.463 47 N HN 0.411 nan 8.380 nan 0.000 0.518 48 F N 0.448 120.538 119.950 0.232 0.000 2.460 48 F HA 0.683 5.211 4.527 0.000 0.000 0.341 48 F C -1.553 174.254 175.800 0.012 0.000 1.130 48 F CA -0.618 57.470 58.000 0.148 0.000 0.962 48 F CB 1.101 40.132 39.000 0.053 0.000 1.171 48 F HN 0.285 nan 8.300 nan 0.000 0.436 49 V N 7.080 126.644 119.914 -0.584 0.000 2.709 49 V HA 0.516 4.636 4.120 0.000 0.000 0.308 49 V C -1.233 174.228 176.094 -1.055 0.000 1.062 49 V CA -0.820 61.108 62.300 -0.621 0.000 0.901 49 V CB 1.762 33.309 31.823 -0.460 0.000 1.003 49 V HN 0.677 nan 8.190 nan 0.000 0.425 50 L N 4.599 125.463 121.223 -0.598 0.000 2.362 50 L HA 0.962 5.302 4.340 0.000 0.000 0.275 50 L C -0.085 176.687 176.870 -0.164 0.000 0.998 50 L CA 0.450 55.040 54.840 -0.417 0.000 0.820 50 L CB 1.948 43.821 42.059 -0.309 0.000 1.270 50 L HN 0.954 nan 8.230 nan 0.000 0.415 51 S N 1.075 116.813 115.700 0.064 0.000 2.688 51 S HA 0.699 5.169 4.470 0.000 0.000 0.275 51 S C -0.441 174.347 174.600 0.312 0.000 1.175 51 S CA -0.179 58.147 58.200 0.210 0.000 0.818 51 S CB 0.915 64.294 63.200 0.298 0.000 1.157 51 S HN 0.906 nan 8.310 nan 0.000 0.482 52 T N -0.724 113.982 114.554 0.254 0.000 2.856 52 T HA 0.545 4.895 4.350 0.000 0.000 0.306 52 T C 1.698 176.448 174.700 0.083 0.000 1.062 52 T CA -0.170 62.006 62.100 0.128 0.000 1.083 52 T CB 0.326 69.206 68.868 0.019 0.000 0.984 52 T HN 1.397 nan 8.240 nan 0.000 0.542 53 A N 1.769 124.588 122.820 -0.001 0.000 1.948 53 A HA 0.067 4.387 4.320 0.000 0.000 0.220 53 A C 2.633 180.178 177.584 -0.064 0.000 1.177 53 A CA 1.905 53.924 52.037 -0.030 0.000 0.636 53 A CB -1.493 17.453 19.000 -0.091 0.000 0.815 53 A HN 1.249 nan 8.150 nan 0.000 0.449 54 A N -0.518 122.263 122.820 -0.066 0.000 1.969 54 A HA -0.132 4.188 4.320 0.000 0.000 0.218 54 A C 1.656 179.214 177.584 -0.043 0.000 1.169 54 A CA 1.792 53.790 52.037 -0.065 0.000 0.635 54 A CB -0.353 18.611 19.000 -0.060 0.000 0.810 54 A HN 0.436 nan 8.150 nan 0.000 0.445 55 D N -1.327 119.067 120.400 -0.009 0.000 2.348 55 D HA 0.023 4.663 4.640 0.000 0.000 0.211 55 D C 1.734 178.022 176.300 -0.019 0.000 0.998 55 D CA 0.338 54.345 54.000 0.011 0.000 0.873 55 D CB -0.147 40.692 40.800 0.065 0.000 0.925 55 D HN 0.495 nan 8.370 nan 0.000 0.524 56 M N 0.455 120.006 119.600 -0.081 0.000 2.073 56 M HA -0.301 4.179 4.480 0.000 0.000 0.258 56 M C 2.106 178.170 176.300 -0.394 0.000 1.070 56 M CA 1.683 56.772 55.300 -0.353 0.000 1.103 56 M CB 0.102 32.429 32.600 -0.455 0.000 1.321 56 M HN -0.157 nan 8.290 nan 0.000 0.405 57 Q N 0.216 119.865 119.800 -0.252 0.000 2.096 57 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 57 Q C 1.828 177.744 176.000 -0.140 0.000 0.982 57 Q CA 2.418 58.099 55.803 -0.203 0.000 0.850 57 Q CB -1.130 27.525 28.738 -0.138 0.000 0.901 57 Q HN 0.658 nan 8.270 nan 0.000 0.422 58 G N -0.742 108.002 108.800 -0.093 0.000 2.408 58 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 58 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 58 G C 1.453 176.343 174.900 -0.017 0.000 1.150 58 G CA 0.905 45.978 45.100 -0.044 0.000 0.776 58 G HN 0.313 nan 8.290 nan 0.000 0.542 59 V N 0.328 120.237 119.914 -0.007 0.000 2.453 59 V HA -0.125 3.996 4.120 0.000 0.000 0.247 59 V C 2.974 179.107 176.094 0.064 0.000 1.048 59 V CA 1.207 63.552 62.300 0.075 0.000 1.049 59 V CB 0.008 31.954 31.823 0.205 0.000 0.672 59 V HN 0.245 nan 8.190 nan 0.000 0.457 60 V N -0.111 119.777 119.914 -0.043 0.000 2.270 60 V HA -0.268 3.853 4.120 0.000 0.000 0.245 60 V C 2.590 178.671 176.094 -0.022 0.000 1.043 60 V CA 2.672 64.951 62.300 -0.035 0.000 1.014 60 V CB -1.022 30.704 31.823 -0.161 0.000 0.645 60 V HN 0.606 nan 8.190 nan 0.000 0.447 61 T N 0.007 114.535 114.554 -0.042 0.000 2.635 61 T HA -0.247 4.103 4.350 0.000 0.000 0.267 61 T C 1.622 176.323 174.700 0.001 0.000 1.040 61 T CA 2.004 64.087 62.100 -0.029 0.000 1.156 61 T CB -0.454 68.394 68.868 -0.033 0.000 0.863 61 T HN 0.478 nan 8.240 nan 0.000 0.430 62 D N 0.599 121.008 120.400 0.016 0.000 2.144 62 D HA 0.024 4.664 4.640 0.000 0.000 0.200 62 D C 2.349 178.686 176.300 0.061 0.000 0.978 62 D CA 1.078 55.097 54.000 0.033 0.000 0.833 62 D CB -0.872 39.949 40.800 0.035 0.000 0.961 62 D HN 0.474 nan 8.370 nan 0.000 0.470 63 G N 1.099 109.949 108.800 0.084 0.000 2.459 63 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 63 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 63 G C 1.602 176.617 174.900 0.191 0.000 1.183 63 G CA 1.048 46.232 45.100 0.141 0.000 0.776 63 G HN 0.256 nan 8.290 nan 0.000 0.552 64 M N 1.120 120.781 119.600 0.101 0.000 2.073 64 M HA -0.050 4.430 4.480 0.000 0.000 0.258 64 M C 2.680 179.069 176.300 0.148 0.000 1.070 64 M CA 2.303 57.656 55.300 0.088 0.000 1.103 64 M CB -0.205 32.354 32.600 -0.069 0.000 1.321 64 M HN 0.235 nan 8.290 nan 0.000 0.405 65 A N -0.718 122.145 122.820 0.071 0.000 2.131 65 A HA -0.120 4.200 4.320 0.000 0.000 0.220 65 A C 2.018 179.632 177.584 0.049 0.000 1.158 65 A CA 2.028 54.095 52.037 0.050 0.000 0.665 65 A CB -0.780 18.236 19.000 0.026 0.000 0.795 65 A HN 0.681 nan 8.150 nan 0.000 0.460 66 S N -1.358 114.383 115.700 0.069 0.000 2.501 66 S HA 0.420 4.890 4.470 0.000 0.000 0.220 66 S C 1.017 175.587 174.600 -0.050 0.000 0.997 66 S CA 0.615 58.825 58.200 0.017 0.000 0.919 66 S CB -0.201 63.014 63.200 0.025 0.000 0.778 66 S HN 1.738 nan 8.310 nan 0.000 0.523 67 G N 1.241 110.010 108.800 -0.051 0.000 2.690 67 G HA2 -0.126 3.834 3.960 0.000 0.000 0.686 67 G HA3 -0.126 3.834 3.960 0.000 0.000 0.686 67 G C 0.067 174.453 174.900 -0.856 0.000 1.277 67 G CA -0.308 44.620 45.100 -0.286 0.000 0.799 67 G HN 0.264 nan 8.290 nan 0.000 0.613 68 L N 0.311 120.820 121.223 -1.190 0.000 2.089 68 L HA -0.060 4.280 4.340 0.000 0.000 0.213 68 L C 2.298 178.843 176.870 -0.541 0.000 1.079 68 L CA 3.206 57.345 54.840 -1.169 0.000 0.758 68 L CB -0.468 41.281 42.059 -0.516 0.000 0.891 68 L HN 0.659 nan 8.230 nan 0.000 0.433 69 D N -0.178 120.019 120.400 -0.338 0.000 2.218 69 D HA -0.139 4.501 4.640 0.000 0.000 0.204 69 D C 1.356 177.566 176.300 -0.151 0.000 0.976 69 D CA 1.241 55.132 54.000 -0.182 0.000 0.853 69 D CB -0.039 40.688 40.800 -0.123 0.000 0.939 69 D HN 0.449 nan 8.370 nan 0.000 0.481 70 K N 0.770 121.055 120.400 -0.191 0.000 2.681 70 K HA 0.061 4.381 4.320 0.000 0.000 0.211 70 K C -0.519 176.025 176.600 -0.093 0.000 1.075 70 K CA -0.171 56.053 56.287 -0.106 0.000 1.141 70 K CB 0.960 33.417 32.500 -0.071 0.000 0.896 70 K HN -0.184 nan 8.250 nan 0.000 0.470 71 D N 0.021 120.333 120.400 -0.147 0.000 3.076 71 D HA -0.202 4.438 4.640 0.000 0.000 0.218 71 D C -0.526 175.847 176.300 0.122 0.000 1.156 71 D CA 0.844 54.844 54.000 -0.001 0.000 0.921 71 D CB -1.221 39.622 40.800 0.071 0.000 1.113 71 D HN 0.349 nan 8.370 nan 0.000 0.418 72 F N -1.702 118.261 119.950 0.022 0.000 3.067 72 F HA -0.267 4.260 4.527 0.000 0.000 0.279 72 F C 0.373 176.197 175.800 0.040 0.000 0.945 72 F CA 0.646 58.646 58.000 0.000 0.000 0.948 72 F CB -1.430 37.552 39.000 -0.029 0.000 0.898 72 F HN 0.187 nan 8.300 nan 0.000 0.746 73 L N 0.161 121.477 121.223 0.156 0.000 2.436 73 L HA 0.330 4.670 4.340 0.000 0.000 0.268 73 L C 0.278 177.198 176.870 0.085 0.000 0.974 73 L CA -0.990 53.929 54.840 0.132 0.000 0.826 73 L CB 2.117 44.247 42.059 0.120 0.000 1.291 73 L HN 0.038 nan 8.230 nan 0.000 0.406 74 K N 4.327 124.776 120.400 0.082 0.000 2.412 74 K HA 0.235 4.555 4.320 0.000 0.000 0.281 74 K C -2.317 174.311 176.600 0.048 0.000 1.027 74 K CA -1.123 55.198 56.287 0.056 0.000 0.989 74 K CB 0.788 33.320 32.500 0.053 0.000 0.935 74 K HN 0.162 nan 8.250 nan 0.000 0.475 75 P HA 0.006 nan 4.420 nan 0.000 0.267 75 P C -1.321 175.997 177.300 0.031 0.000 1.205 75 P CA 0.311 63.428 63.100 0.029 0.000 0.765 75 P CB 0.439 32.151 31.700 0.019 0.000 0.828 76 D N -0.218 120.202 120.400 0.033 0.000 2.746 76 D HA -0.172 4.468 4.640 0.000 0.000 0.236 76 D C -0.256 176.066 176.300 0.036 0.000 1.129 76 D CA 0.889 54.908 54.000 0.032 0.000 0.691 76 D CB -1.221 39.595 40.800 0.026 0.000 1.077 76 D HN 0.426 nan 8.370 nan 0.000 0.432 77 D N 0.644 121.071 120.400 0.044 0.000 2.339 77 D HA 0.127 4.768 4.640 0.000 0.000 0.256 77 D C 1.351 177.680 176.300 0.048 0.000 1.214 77 D CA 0.196 54.225 54.000 0.049 0.000 0.877 77 D CB 0.919 41.756 40.800 0.062 0.000 1.111 77 D HN 0.133 nan 8.370 nan 0.000 0.478 78 S N 4.006 119.732 115.700 0.043 0.000 2.489 78 S HA -0.139 4.331 4.470 0.000 0.000 0.228 78 S C 1.533 176.163 174.600 0.050 0.000 0.995 78 S CA 0.076 58.301 58.200 0.042 0.000 0.934 78 S CB -0.015 63.208 63.200 0.037 0.000 0.771 78 S HN 0.592 nan 8.310 nan 0.000 0.522 79 R N 1.225 121.759 120.500 0.057 0.000 2.310 79 R HA 0.258 4.598 4.340 0.000 0.000 0.202 79 R C -0.294 176.053 176.300 0.077 0.000 0.933 79 R CA -0.084 56.058 56.100 0.070 0.000 1.054 79 R CB -0.906 29.438 30.300 0.072 0.000 0.985 79 R HN 0.356 nan 8.270 nan 0.000 0.489 80 V N 2.596 122.548 119.914 0.062 0.000 2.368 80 V HA 0.129 4.249 4.120 0.000 0.000 0.266 80 V C 1.579 177.676 176.094 0.005 0.000 1.045 80 V CA -0.273 62.054 62.300 0.045 0.000 0.899 80 V CB 1.019 32.870 31.823 0.048 0.000 1.006 80 V HN 0.167 nan 8.190 nan 0.000 0.470 81 I N 4.159 124.705 120.570 -0.041 0.000 2.439 81 I HA 0.095 4.265 4.170 0.000 0.000 0.251 81 I C 1.087 177.116 176.117 -0.147 0.000 1.139 81 I CA 1.219 62.453 61.300 -0.110 0.000 1.438 81 I CB 0.132 37.999 38.000 -0.221 0.000 1.085 81 I HN 0.689 nan 8.210 nan 0.000 0.427 82 A N 0.613 123.349 122.820 -0.141 0.000 2.589 82 A HA 0.699 5.019 4.320 0.000 0.000 0.296 82 A C -1.260 176.343 177.584 0.031 0.000 1.062 82 A CA -0.559 51.455 52.037 -0.038 0.000 0.686 82 A CB 1.272 20.224 19.000 -0.079 0.000 1.282 82 A HN 0.180 nan 8.150 nan 0.000 0.404 83 Q N 0.170 120.030 119.800 0.101 0.000 2.340 83 Q HA 0.718 5.058 4.340 0.000 0.000 0.276 83 Q C -0.578 175.516 176.000 0.157 0.000 1.048 83 Q CA -0.527 55.346 55.803 0.117 0.000 0.832 83 Q CB 1.743 30.529 28.738 0.080 0.000 1.373 83 Q HN 0.969 nan 8.270 nan 0.000 0.409 84 T N -1.254 113.420 114.554 0.200 0.000 2.884 84 T HA 0.522 4.872 4.350 0.000 0.000 0.277 84 T C 0.083 174.878 174.700 0.158 0.000 0.976 84 T CA -0.759 61.446 62.100 0.174 0.000 0.956 84 T CB 1.296 70.285 68.868 0.202 0.000 1.113 84 T HN 0.768 nan 8.240 nan 0.000 0.554 85 K N 0.046 120.529 120.400 0.138 0.000 2.127 85 K HA 0.484 4.804 4.320 0.000 0.000 0.240 85 K C -0.511 176.193 176.600 0.173 0.000 1.024 85 K CA -0.965 55.401 56.287 0.132 0.000 0.918 85 K CB 0.485 33.042 32.500 0.095 0.000 1.108 85 K HN 0.479 nan 8.250 nan 0.000 0.485 86 L N 2.560 123.888 121.223 0.174 0.000 2.361 86 L HA 0.268 4.608 4.340 0.000 0.000 0.278 86 L C -0.183 176.799 176.870 0.187 0.000 1.113 86 L CA -0.086 54.889 54.840 0.225 0.000 0.849 86 L CB 0.206 42.418 42.059 0.255 0.000 1.155 86 L HN 0.650 nan 8.230 nan 0.000 0.452 87 I N 1.742 122.438 120.570 0.209 0.000 2.797 87 I HA 0.910 5.080 4.170 0.000 0.000 0.307 87 I C 0.234 176.438 176.117 0.145 0.000 1.033 87 I CA -0.699 60.699 61.300 0.163 0.000 1.071 87 I CB 1.879 39.986 38.000 0.178 0.000 1.255 87 I HN 0.604 nan 8.210 nan 0.000 0.445 88 G N 1.466 110.290 108.800 0.040 0.000 2.601 88 G HA2 0.427 4.387 3.960 0.000 0.000 0.317 88 G HA3 0.427 4.387 3.960 0.000 0.000 0.317 88 G C -0.572 174.123 174.900 -0.342 0.000 1.246 88 G CA -0.601 44.414 45.100 -0.142 0.000 1.012 88 G HN 0.886 nan 8.290 nan 0.000 0.494 89 S N -1.283 113.999 115.700 -0.696 0.000 2.558 89 S HA 0.385 4.855 4.470 0.000 0.000 0.288 89 S C 1.601 176.087 174.600 -0.189 0.000 1.318 89 S CA 1.106 58.933 58.200 -0.621 0.000 1.056 89 S CB 0.260 63.184 63.200 -0.460 0.000 0.853 89 S HN 2.504 nan 8.310 nan 0.000 0.505 90 G N 2.583 111.345 108.800 -0.063 0.000 2.175 90 G HA2 -0.231 3.729 3.960 0.000 0.000 0.265 90 G HA3 -0.231 3.729 3.960 0.000 0.000 0.265 90 G C -0.009 174.903 174.900 0.021 0.000 0.979 90 G CA 0.733 45.834 45.100 0.002 0.000 0.663 90 G HN 0.811 nan 8.290 nan 0.000 0.533 91 E N -0.240 119.981 120.200 0.035 0.000 2.284 91 E HA 0.702 5.052 4.350 0.000 0.000 0.255 91 E C 0.301 176.951 176.600 0.083 0.000 1.052 91 E CA -0.502 55.927 56.400 0.050 0.000 0.904 91 E CB 1.232 30.955 29.700 0.039 0.000 1.217 91 E HN 0.478 nan 8.360 nan 0.000 0.438 92 K N 0.736 121.179 120.400 0.071 0.000 2.597 92 K HA 0.454 4.774 4.320 0.000 0.000 0.282 92 K C -1.984 174.652 176.600 0.059 0.000 0.975 92 K CA -0.715 55.615 56.287 0.073 0.000 0.867 92 K CB 2.281 34.810 32.500 0.048 0.000 1.465 92 K HN 0.391 nan 8.250 nan 0.000 0.417 93 D N -0.013 120.421 120.400 0.055 0.000 2.663 93 D HA 0.446 5.086 4.640 0.000 0.000 0.233 93 D C -1.639 174.669 176.300 0.012 0.000 1.240 93 D CA -0.114 53.912 54.000 0.043 0.000 0.774 93 D CB 2.619 43.464 40.800 0.075 0.000 1.443 93 D HN 0.602 nan 8.370 nan 0.000 0.441 94 S N 0.014 115.710 115.700 -0.008 0.000 2.599 94 S HA 0.817 5.287 4.470 0.000 0.000 0.294 94 S C -1.097 173.491 174.600 -0.020 0.000 1.094 94 S CA -0.798 57.371 58.200 -0.051 0.000 0.931 94 S CB 2.182 65.333 63.200 -0.082 0.000 1.093 94 S HN 0.402 nan 8.310 nan 0.000 0.488 95 V N 1.251 121.143 119.914 -0.037 0.000 2.888 95 V HA 0.740 4.860 4.120 0.000 0.000 0.309 95 V C -1.307 174.795 176.094 0.013 0.000 1.114 95 V CA -0.134 62.187 62.300 0.035 0.000 0.940 95 V CB 2.387 34.283 31.823 0.122 0.000 1.021 95 V HN 0.972 nan 8.190 nan 0.000 0.426 96 T N 7.117 121.688 114.554 0.028 0.000 2.824 96 T HA 0.726 5.077 4.350 0.000 0.000 0.282 96 T C -0.806 173.944 174.700 0.083 0.000 0.993 96 T CA -0.095 61.980 62.100 -0.043 0.000 0.967 96 T CB 0.920 69.728 68.868 -0.101 0.000 0.960 96 T HN 0.650 nan 8.240 nan 0.000 0.441 97 F N -0.515 119.445 119.950 0.017 0.000 2.618 97 F HA 0.730 5.257 4.527 0.000 0.000 0.332 97 F C -0.385 175.422 175.800 0.011 0.000 1.061 97 F CA -1.534 56.477 58.000 0.017 0.000 0.974 97 F CB 0.675 39.688 39.000 0.022 0.000 1.310 97 F HN 0.171 nan 8.300 nan 0.000 0.491 98 D N 1.414 121.918 120.400 0.174 0.000 2.346 98 D HA 0.146 4.786 4.640 0.000 0.000 0.260 98 D C 1.250 177.634 176.300 0.139 0.000 1.252 98 D CA 0.121 54.175 54.000 0.089 0.000 0.895 98 D CB 1.710 42.562 40.800 0.086 0.000 1.097 98 D HN 0.467 nan 8.370 nan 0.000 0.489 99 V N 2.608 122.527 119.914 0.009 0.000 2.828 99 V HA -0.248 3.872 4.120 0.000 0.000 0.260 99 V C 2.237 178.326 176.094 -0.008 0.000 1.101 99 V CA 1.940 64.236 62.300 -0.007 0.000 1.123 99 V CB -0.586 31.186 31.823 -0.085 0.000 0.704 99 V HN 0.571 nan 8.190 nan 0.000 0.493 100 S N -0.104 115.605 115.700 0.014 0.000 2.469 100 S HA -0.131 4.339 4.470 0.000 0.000 0.238 100 S C 1.587 176.207 174.600 0.033 0.000 0.998 100 S CA 0.629 58.841 58.200 0.020 0.000 0.957 100 S CB -0.306 62.909 63.200 0.026 0.000 0.764 100 S HN 0.529 nan 8.310 nan 0.000 0.514 101 K N 1.214 121.637 120.400 0.038 0.000 2.487 101 K HA 0.285 4.605 4.320 0.000 0.000 0.192 101 K C 0.195 176.779 176.600 -0.026 0.000 1.027 101 K CA 0.106 56.412 56.287 0.033 0.000 1.054 101 K CB -0.387 32.142 32.500 0.049 0.000 0.824 101 K HN 0.466 nan 8.250 nan 0.000 0.510 102 L N 2.581 123.735 121.223 -0.115 0.000 2.494 102 L HA 0.192 4.532 4.340 0.000 0.000 0.251 102 L C -0.350 176.642 176.870 0.202 0.000 1.119 102 L CA -0.426 54.210 54.840 -0.340 0.000 1.026 102 L CB 0.233 41.774 42.059 -0.864 0.000 1.370 102 L HN -0.115 nan 8.230 nan 0.000 0.426 103 K N 1.453 122.133 120.400 0.467 0.000 2.416 103 K HA 0.088 4.408 4.320 0.000 0.000 0.283 103 K C 0.210 177.036 176.600 0.377 0.000 1.037 103 K CA -0.375 56.116 56.287 0.340 0.000 0.995 103 K CB 0.879 33.521 32.500 0.237 0.000 0.938 103 K HN 0.261 nan 8.250 nan 0.000 0.475 104 E N 1.537 121.871 120.200 0.224 0.000 2.467 104 E HA -0.024 4.326 4.350 0.000 0.000 0.264 104 E C 0.832 177.463 176.600 0.053 0.000 1.020 104 E CA 1.245 57.732 56.400 0.146 0.000 0.945 104 E CB 0.211 29.964 29.700 0.089 0.000 0.942 104 E HN 0.713 nan 8.360 nan 0.000 0.449 105 G N 2.379 111.165 108.800 -0.024 0.000 2.143 105 G HA2 -0.331 3.629 3.960 0.000 0.000 0.248 105 G HA3 -0.331 3.629 3.960 0.000 0.000 0.248 105 G C 0.081 174.888 174.900 -0.154 0.000 0.991 105 G CA 0.486 45.538 45.100 -0.080 0.000 0.689 105 G HN 0.626 nan 8.290 nan 0.000 0.522 106 E N -0.633 119.380 120.200 -0.311 0.000 2.299 106 E HA 0.717 5.067 4.350 0.000 0.000 0.265 106 E C -0.509 175.404 176.600 -1.145 0.000 0.911 106 E CA -0.916 55.157 56.400 -0.545 0.000 0.789 106 E CB 0.996 30.430 29.700 -0.442 0.000 1.246 106 E HN 0.413 nan 8.360 nan 0.000 0.427 107 H N 0.903 119.352 119.070 -1.035 0.000 2.495 107 H HA 0.446 5.002 4.556 0.000 0.000 0.348 107 H C -0.967 173.791 175.328 -0.951 0.000 1.113 107 H CA -0.568 54.968 56.048 -0.853 0.000 1.195 107 H CB 0.882 30.420 29.762 -0.373 0.000 1.521 107 H HN 0.261 nan 8.280 nan 0.000 0.509 108 W N 3.280 124.660 121.300 0.134 0.000 2.736 108 W HA 0.489 5.149 4.660 -0.000 0.000 0.335 108 W C -0.807 175.783 176.519 0.119 0.000 1.059 108 W CA -0.756 56.650 57.345 0.102 0.000 1.226 108 W CB 1.750 31.249 29.460 0.064 0.000 1.416 108 W HN 0.321 nan 8.180 nan 0.000 0.505 109 M N 3.312 123.113 119.600 0.333 0.000 2.535 109 M HA 0.476 4.956 4.480 0.000 0.000 0.314 109 M C -0.767 175.668 176.300 0.224 0.000 1.153 109 M CA -0.838 54.604 55.300 0.236 0.000 0.924 109 M CB 1.930 34.654 32.600 0.207 0.000 1.710 109 M HN 0.367 nan 8.290 nan 0.000 0.451 110 F N 1.085 121.044 119.950 0.015 0.000 2.561 110 F HA 0.969 5.496 4.527 0.000 0.000 0.321 110 F C -1.185 174.511 175.800 -0.173 0.000 1.065 110 F CA -1.172 56.548 58.000 -0.467 0.000 0.934 110 F CB 1.333 39.912 39.000 -0.701 0.000 1.215 110 F HN 0.549 nan 8.300 nan 0.000 0.471 111 F N -0.189 119.690 119.950 -0.118 0.000 2.807 111 F HA 0.553 5.080 4.527 0.000 0.000 0.316 111 F C -1.477 174.480 175.800 0.261 0.000 1.162 111 F CA -1.851 56.211 58.000 0.104 0.000 0.910 111 F CB 0.425 39.430 39.000 0.009 0.000 1.314 111 F HN 0.857 nan 8.300 nan 0.000 0.454 112 C N 1.446 121.084 119.300 0.564 0.000 2.341 112 C HA 0.654 5.114 4.460 0.000 0.000 0.338 112 C C 1.352 176.595 174.990 0.422 0.000 1.257 112 C CA 0.618 59.899 59.018 0.438 0.000 1.883 112 C CB 0.648 28.572 27.740 0.306 0.000 2.334 112 C HN 1.037 nan 8.230 nan 0.000 0.524 113 T N 2.067 116.836 114.554 0.359 0.000 3.122 113 T HA 0.186 4.536 4.350 0.000 0.000 0.250 113 T C 0.197 174.910 174.700 0.022 0.000 1.067 113 T CA -0.234 62.013 62.100 0.245 0.000 0.966 113 T CB -0.421 68.612 68.868 0.274 0.000 1.002 113 T HN 0.631 nan 8.240 nan 0.000 0.542 114 F N 3.491 123.327 119.950 -0.190 0.000 2.572 114 F HA 0.303 4.830 4.527 0.000 0.000 0.370 114 F C -2.171 173.190 175.800 -0.732 0.000 1.103 114 F CA -2.200 55.379 58.000 -0.702 0.000 1.286 114 F CB 0.382 38.883 39.000 -0.831 0.000 1.105 114 F HN -0.016 nan 8.300 nan 0.000 0.583 115 P HA -0.006 nan 4.420 nan 0.000 0.257 115 P C 0.466 177.668 177.300 -0.163 0.000 1.153 115 P CA 2.043 64.793 63.100 -0.584 0.000 0.762 115 P CB 0.075 31.345 31.700 -0.716 0.000 0.743 116 G N 2.387 111.155 108.800 -0.054 0.000 2.234 116 G HA2 -0.363 3.598 3.960 0.000 0.000 0.260 116 G HA3 -0.363 3.598 3.960 0.000 0.000 0.260 116 G C 1.124 176.148 174.900 0.208 0.000 0.987 116 G CA 0.439 45.585 45.100 0.076 0.000 0.625 116 G HN 0.665 nan 8.290 nan 0.000 0.532 117 H N 0.837 119.952 119.070 0.075 0.000 2.395 117 H HA -0.005 4.551 4.556 0.000 0.000 0.299 117 H C 2.925 178.262 175.328 0.015 0.000 1.070 117 H CA 1.338 57.421 56.048 0.058 0.000 1.356 117 H CB 0.105 29.936 29.762 0.115 0.000 1.401 117 H HN 0.647 nan 8.280 nan 0.000 0.524 118 S N 0.970 116.765 115.700 0.158 0.000 2.500 118 S HA -0.096 4.374 4.470 0.000 0.000 0.239 118 S C 2.232 176.843 174.600 0.018 0.000 0.989 118 S CA 0.513 58.765 58.200 0.085 0.000 0.951 118 S CB -0.190 63.018 63.200 0.014 0.000 0.759 118 S HN 0.436 nan 8.310 nan 0.000 0.523 119 A N 2.060 124.890 122.820 0.016 0.000 1.892 119 A HA 0.012 4.332 4.320 0.000 0.000 0.218 119 A C 2.264 179.840 177.584 -0.013 0.000 1.188 119 A CA 1.821 53.854 52.037 -0.007 0.000 0.631 119 A CB -0.644 18.357 19.000 0.001 0.000 0.822 119 A HN 0.613 nan 8.150 nan 0.000 0.447 120 L N -2.165 119.047 121.223 -0.018 0.000 2.537 120 L HA 0.238 4.578 4.340 0.000 0.000 0.224 120 L C 0.744 177.607 176.870 -0.011 0.000 1.065 120 L CA -0.059 54.764 54.840 -0.029 0.000 0.860 120 L CB -0.058 41.964 42.059 -0.061 0.000 1.086 120 L HN 0.267 nan 8.230 nan 0.000 0.482 121 M N 2.657 122.245 119.600 -0.019 0.000 2.923 121 M HA 0.210 4.690 4.480 0.000 0.000 0.311 121 M C -0.557 175.892 176.300 0.249 0.000 1.376 121 M CA 0.405 55.724 55.300 0.031 0.000 1.468 121 M CB -0.228 32.181 32.600 -0.317 0.000 1.151 121 M HN 0.101 nan 8.290 nan 0.000 0.517 122 K N 0.380 120.870 120.400 0.150 0.000 2.579 122 K HA 0.945 5.265 4.320 0.000 0.000 0.284 122 K C -0.872 175.488 176.600 -0.401 0.000 0.990 122 K CA -1.149 55.090 56.287 -0.080 0.000 0.880 122 K CB 2.028 34.506 32.500 -0.036 0.000 1.488 122 K HN 0.405 nan 8.250 nan 0.000 0.425 123 G N 0.090 108.335 108.800 -0.925 0.000 2.488 123 G HA2 0.477 4.437 3.960 0.000 0.000 0.301 123 G HA3 0.477 4.437 3.960 0.000 0.000 0.301 123 G C -1.290 173.291 174.900 -0.531 0.000 1.339 123 G CA -0.381 44.283 45.100 -0.726 0.000 0.803 123 G HN 0.850 nan 8.290 nan 0.000 0.482 124 T N -1.942 112.618 114.554 0.009 0.000 2.934 124 T HA 0.741 5.091 4.350 0.000 0.000 0.283 124 T C -0.390 174.587 174.700 0.461 0.000 1.005 124 T CA -0.629 61.591 62.100 0.199 0.000 1.041 124 T CB 1.844 70.806 68.868 0.157 0.000 1.042 124 T HN 1.055 nan 8.240 nan 0.000 0.505 125 L N 2.071 123.550 121.223 0.427 0.000 2.385 125 L HA 0.760 5.100 4.340 0.000 0.000 0.273 125 L C -0.522 176.547 176.870 0.332 0.000 0.990 125 L CA -0.291 54.761 54.840 0.353 0.000 0.821 125 L CB 2.097 44.356 42.059 0.335 0.000 1.279 125 L HN 1.189 nan 8.230 nan 0.000 0.412 126 T N 1.211 115.879 114.554 0.189 0.000 2.903 126 T HA 0.348 4.698 4.350 0.000 0.000 0.299 126 T C 0.467 175.212 174.700 0.075 0.000 1.093 126 T CA -0.790 61.437 62.100 0.211 0.000 1.002 126 T CB 1.392 70.349 68.868 0.147 0.000 1.127 126 T HN 0.591 nan 8.240 nan 0.000 0.488 127 L N 1.258 122.544 121.223 0.106 0.000 2.786 127 L HA 0.215 4.555 4.340 0.000 0.000 0.250 127 L C 0.236 177.102 176.870 -0.008 0.000 1.151 127 L CA 0.591 55.431 54.840 0.000 0.000 0.910 127 L CB -1.106 40.977 42.059 0.040 0.000 1.082 127 L HN 0.842 nan 8.230 nan 0.000 0.433 128 K N 0.000 120.403 120.400 0.006 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.292 56.287 0.008 0.000 0.838 128 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543