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 3d7j_1_E DATA FIRST_RESID -1 DATA SEQUENCE SHXFSITVRD HIXIAHSFRG DVFGPAQRLH GATFLVDATF RREQLDEDNI DATA SEQUENCE VVDIGLATQE LGAVVGALNY RNLDNEPDFA GVNTSTEFLA KVIADRLAER DATA SEQUENCE VHKGALGEGA RGLAGLTVTL HESHVAWASY ERAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.566 174.600 -0.057 0.000 1.055 -1 S CA 0.000 58.170 58.200 -0.051 0.000 1.107 -1 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 3 S N 1.119 116.976 115.700 0.262 0.000 2.607 3 S HA 0.952 5.422 4.470 -0.000 0.000 0.273 3 S C -1.437 173.270 174.600 0.178 0.000 1.148 3 S CA -0.803 57.513 58.200 0.194 0.000 0.833 3 S CB 2.370 65.646 63.200 0.127 0.000 1.130 3 S HN 1.033 nan 8.310 nan 0.000 0.470 4 I N -1.560 119.121 120.570 0.186 0.000 2.828 4 I HA 0.902 5.072 4.170 -0.000 0.000 0.302 4 I C -0.879 175.359 176.117 0.203 0.000 1.101 4 I CA -0.490 60.910 61.300 0.168 0.000 1.031 4 I CB 2.194 40.279 38.000 0.141 0.000 1.231 4 I HN 0.626 nan 8.210 nan 0.000 0.427 5 T N 4.170 118.815 114.554 0.152 0.000 2.886 5 T HA 0.712 5.062 4.350 -0.000 0.000 0.292 5 T C -0.700 174.078 174.700 0.130 0.000 1.012 5 T CA -0.602 61.578 62.100 0.134 0.000 0.982 5 T CB 1.737 70.648 68.868 0.072 0.000 1.018 5 T HN 0.854 nan 8.240 nan 0.000 0.451 6 V N 1.103 121.110 119.914 0.156 0.000 2.864 6 V HA 0.843 4.963 4.120 -0.000 0.000 0.314 6 V C -0.524 175.630 176.094 0.100 0.000 1.073 6 V CA -1.330 61.045 62.300 0.125 0.000 0.956 6 V CB 2.003 33.915 31.823 0.148 0.000 1.023 6 V HN 0.892 nan 8.190 nan 0.000 0.435 7 R N 1.806 122.351 120.500 0.075 0.000 2.562 7 R HA 0.656 4.996 4.340 -0.000 0.000 0.298 7 R C -1.313 175.038 176.300 0.085 0.000 0.961 7 R CA -0.314 55.827 56.100 0.069 0.000 0.881 7 R CB 1.833 32.151 30.300 0.030 0.000 1.159 7 R HN 1.027 nan 8.270 nan 0.000 0.450 8 D N 0.603 121.067 120.400 0.107 0.000 2.781 8 D HA 0.378 5.018 4.640 -0.000 0.000 0.295 8 D C -1.480 174.943 176.300 0.206 0.000 1.143 8 D CA -0.040 54.041 54.000 0.135 0.000 1.076 8 D CB 1.614 42.466 40.800 0.086 0.000 1.444 8 D HN 0.734 nan 8.370 nan 0.000 0.567 9 H N -1.203 117.885 119.070 0.031 0.000 3.064 9 H HA 0.520 5.076 4.556 -0.000 0.000 0.352 9 H C -1.045 174.281 175.328 -0.003 0.000 1.260 9 H CA -0.737 55.330 56.048 0.032 0.000 1.160 9 H CB 0.633 30.403 29.762 0.014 0.000 1.879 9 H HN 0.491 nan 8.280 nan 0.000 0.544 13 A N 1.720 124.440 122.820 -0.166 0.000 2.340 13 A HA 1.027 5.347 4.320 -0.000 0.000 0.331 13 A C -0.686 176.803 177.584 -0.159 0.000 1.140 13 A CA 0.084 52.020 52.037 -0.169 0.000 0.801 13 A CB 0.509 19.463 19.000 -0.077 0.000 1.234 13 A HN 1.458 nan 8.150 nan 0.000 0.469 14 H N -1.354 117.494 119.070 -0.369 0.000 2.950 14 H HA 0.712 5.268 4.556 -0.000 0.000 0.307 14 H C -0.902 174.034 175.328 -0.653 0.000 1.403 14 H CA -0.449 55.339 56.048 -0.432 0.000 1.145 14 H CB 1.008 30.527 29.762 -0.405 0.000 1.844 14 H HN 0.879 nan 8.280 nan 0.000 0.515 15 S N 0.528 115.901 115.700 -0.545 0.000 2.627 15 S HA 0.677 5.147 4.470 -0.000 0.000 0.283 15 S C -1.335 172.808 174.600 -0.762 0.000 1.127 15 S CA -0.926 56.915 58.200 -0.598 0.000 0.863 15 S CB 1.771 64.847 63.200 -0.207 0.000 1.121 15 S HN 0.443 nan 8.310 nan 0.000 0.479 16 F N 0.333 120.097 119.950 -0.309 0.000 2.492 16 F HA 0.595 5.122 4.527 0.000 0.000 0.327 16 F C 0.765 176.406 175.800 -0.265 0.000 1.079 16 F CA -1.191 56.488 58.000 -0.535 0.000 0.967 16 F CB 1.791 40.047 39.000 -1.239 0.000 1.169 16 F HN 0.363 nan 8.300 nan 0.000 0.472 17 R N 1.374 121.883 120.500 0.015 0.000 2.229 17 R HA 0.662 5.002 4.340 -0.000 0.000 0.328 17 R C -0.371 176.117 176.300 0.313 0.000 1.009 17 R CA -0.592 55.582 56.100 0.123 0.000 0.864 17 R CB 1.179 31.522 30.300 0.071 0.000 1.085 17 R HN 0.932 nan 8.270 nan 0.000 0.453 18 G N 2.053 111.023 108.800 0.284 0.000 2.764 18 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.678 18 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.678 18 G C -0.173 174.852 174.900 0.208 0.000 1.341 18 G CA -0.510 44.738 45.100 0.247 0.000 0.836 18 G HN 0.699 nan 8.290 nan 0.000 0.632 19 D N 0.563 121.010 120.400 0.078 0.000 2.228 19 D HA -0.141 4.499 4.640 -0.000 0.000 0.203 19 D C 2.367 178.650 176.300 -0.029 0.000 0.988 19 D CA 2.166 56.187 54.000 0.034 0.000 0.864 19 D CB 0.267 41.070 40.800 0.005 0.000 0.928 19 D HN 0.735 nan 8.370 nan 0.000 0.469 20 V N -0.616 119.207 119.914 -0.151 0.000 2.568 20 V HA -0.192 3.928 4.120 -0.000 0.000 0.253 20 V C 1.373 177.243 176.094 -0.373 0.000 1.072 20 V CA 1.491 63.589 62.300 -0.337 0.000 1.084 20 V CB -0.620 30.883 31.823 -0.534 0.000 0.676 20 V HN 0.250 nan 8.190 nan 0.000 0.469 21 F N 0.752 120.699 119.950 -0.005 0.000 2.780 21 F HA 0.420 4.947 4.527 -0.000 0.000 0.299 21 F C 1.852 177.674 175.800 0.037 0.000 1.146 21 F CA 0.562 58.576 58.000 0.022 0.000 1.428 21 F CB -0.869 38.191 39.000 0.101 0.000 1.115 21 F HN 0.338 nan 8.300 nan 0.000 0.583 22 G N 1.931 110.814 108.800 0.138 0.000 2.651 22 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.315 22 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.315 22 G C -1.094 173.862 174.900 0.094 0.000 1.258 22 G CA 0.337 45.487 45.100 0.083 0.000 1.002 22 G HN 0.214 nan 8.290 nan 0.000 0.551 23 P HA 0.076 nan 4.420 nan 0.000 0.222 23 P C 1.577 178.874 177.300 -0.005 0.000 1.147 23 P CA 2.307 65.418 63.100 0.018 0.000 0.790 23 P CB -0.356 31.337 31.700 -0.012 0.000 0.780 24 A N -0.137 122.712 122.820 0.049 0.000 2.239 24 A HA -0.100 4.220 4.320 -0.000 0.000 0.209 24 A C 2.135 179.835 177.584 0.195 0.000 1.171 24 A CA 0.601 52.668 52.037 0.050 0.000 0.768 24 A CB -0.991 18.202 19.000 0.320 0.000 0.790 24 A HN 0.219 nan 8.150 nan 0.000 0.478 25 Q N -0.142 119.760 119.800 0.171 0.000 2.369 25 Q HA -0.011 4.329 4.340 -0.000 0.000 0.206 25 Q C 0.492 176.533 176.000 0.068 0.000 0.963 25 Q CA 0.368 56.248 55.803 0.129 0.000 0.894 25 Q CB 0.061 28.880 28.738 0.135 0.000 0.965 25 Q HN 0.582 nan 8.270 nan 0.000 0.475 26 R N 0.904 121.448 120.500 0.073 0.000 2.582 26 R HA 0.126 4.466 4.340 -0.000 0.000 0.271 26 R C -0.264 176.111 176.300 0.124 0.000 1.078 26 R CA -0.602 55.541 56.100 0.071 0.000 1.127 26 R CB 0.382 30.714 30.300 0.053 0.000 1.038 26 R HN 0.030 nan 8.270 nan 0.000 0.500 27 L N 4.931 126.189 121.223 0.059 0.000 2.562 27 L HA -0.027 4.313 4.340 -0.000 0.000 0.271 27 L C 0.293 177.225 176.870 0.103 0.000 1.167 27 L CA 1.051 55.906 54.840 0.024 0.000 0.917 27 L CB -0.378 41.680 42.059 -0.002 0.000 1.187 27 L HN 0.691 nan 8.230 nan 0.000 0.482 28 H N 3.100 122.144 119.070 -0.044 0.000 4.181 28 H HA 0.934 5.490 4.556 -0.000 0.000 0.406 28 H C -0.383 174.949 175.328 0.007 0.000 1.526 28 H CA -0.508 55.532 56.048 -0.014 0.000 1.012 28 H CB 1.162 30.920 29.762 -0.008 0.000 1.221 28 H HN 0.570 nan 8.280 nan 0.000 0.765 29 G N -0.794 107.964 108.800 -0.071 0.000 2.488 29 G HA2 0.638 4.598 3.960 -0.000 0.000 0.301 29 G HA3 0.638 4.598 3.960 -0.000 0.000 0.301 29 G C -1.909 172.933 174.900 -0.097 0.000 1.339 29 G CA -0.183 44.813 45.100 -0.174 0.000 0.803 29 G HN 0.971 nan 8.290 nan 0.000 0.482 30 A N -1.169 121.480 122.820 -0.285 0.000 2.608 30 A HA 0.841 5.161 4.320 -0.000 0.000 0.292 30 A C -0.677 176.606 177.584 -0.502 0.000 1.066 30 A CA -0.360 51.431 52.037 -0.408 0.000 0.676 30 A CB 1.322 19.901 19.000 -0.701 0.000 1.277 30 A HN 1.126 nan 8.150 nan 0.000 0.413 31 T N 1.443 115.755 114.554 -0.403 0.000 2.767 31 T HA 0.621 4.971 4.350 -0.000 0.000 0.284 31 T C -1.200 173.295 174.700 -0.342 0.000 0.973 31 T CA 0.323 62.264 62.100 -0.265 0.000 0.996 31 T CB -0.111 68.712 68.868 -0.075 0.000 0.927 31 T HN 0.309 nan 8.240 nan 0.000 0.456 32 F N 2.917 122.908 119.950 0.067 0.000 2.426 32 F HA 0.450 4.977 4.527 -0.000 0.000 0.348 32 F C 0.258 176.138 175.800 0.134 0.000 1.124 32 F CA -1.329 56.731 58.000 0.100 0.000 1.008 32 F CB 0.812 39.847 39.000 0.058 0.000 1.139 32 F HN 0.264 nan 8.300 nan 0.000 0.452 33 L N 4.292 125.717 121.223 0.335 0.000 2.410 33 L HA 0.386 4.726 4.340 -0.000 0.000 0.273 33 L C -0.369 176.685 176.870 0.307 0.000 1.152 33 L CA -0.559 54.433 54.840 0.255 0.000 0.855 33 L CB 0.487 42.605 42.059 0.099 0.000 1.129 33 L HN 0.280 nan 8.230 nan 0.000 0.463 34 V N 2.541 122.584 119.914 0.214 0.000 2.350 34 V HA 0.275 4.395 4.120 -0.000 0.000 0.285 34 V C -0.673 175.494 176.094 0.122 0.000 1.014 34 V CA -0.701 61.690 62.300 0.152 0.000 0.831 34 V CB 1.667 33.548 31.823 0.097 0.000 1.000 34 V HN 0.609 nan 8.190 nan 0.000 0.433 35 D N 4.300 124.771 120.400 0.119 0.000 2.303 35 D HA 0.641 5.281 4.640 -0.000 0.000 0.236 35 D C -0.012 176.294 176.300 0.011 0.000 1.068 35 D CA 0.015 54.063 54.000 0.082 0.000 0.830 35 D CB 2.171 43.042 40.800 0.117 0.000 1.109 35 D HN 0.662 nan 8.370 nan 0.000 0.496 36 A N 2.267 125.079 122.820 -0.014 0.000 2.258 36 A HA 0.569 4.889 4.320 -0.000 0.000 0.316 36 A C 0.021 177.446 177.584 -0.266 0.000 1.279 36 A CA -0.566 51.359 52.037 -0.187 0.000 0.876 36 A CB 0.631 19.532 19.000 -0.164 0.000 1.170 36 A HN 0.354 nan 8.150 nan 0.000 0.520 37 T N 2.814 117.151 114.554 -0.362 0.000 2.767 37 T HA 0.588 4.938 4.350 -0.000 0.000 0.284 37 T C -0.844 173.589 174.700 -0.446 0.000 0.973 37 T CA 0.234 62.195 62.100 -0.233 0.000 0.996 37 T CB 0.100 68.911 68.868 -0.094 0.000 0.927 37 T HN 0.350 nan 8.240 nan 0.000 0.456 38 F N 3.334 123.302 119.950 0.030 0.000 2.467 38 F HA 0.567 5.094 4.527 -0.000 0.000 0.336 38 F C 0.746 176.572 175.800 0.044 0.000 1.123 38 F CA -1.220 56.797 58.000 0.028 0.000 0.964 38 F CB 1.505 40.518 39.000 0.022 0.000 1.136 38 F HN 0.397 nan 8.300 nan 0.000 0.447 39 R N 2.867 123.478 120.500 0.185 0.000 2.740 39 R HA 0.910 5.250 4.340 -0.000 0.000 0.282 39 R C -1.133 175.257 176.300 0.151 0.000 0.969 39 R CA -1.120 55.072 56.100 0.154 0.000 0.918 39 R CB 2.730 33.087 30.300 0.095 0.000 1.175 39 R HN 0.869 nan 8.270 nan 0.000 0.464 40 R N 0.748 121.355 120.500 0.179 0.000 2.680 40 R HA 0.279 4.619 4.340 -0.000 0.000 0.269 40 R C -0.606 175.839 176.300 0.243 0.000 1.026 40 R CA -0.923 55.273 56.100 0.161 0.000 0.889 40 R CB 1.645 32.014 30.300 0.116 0.000 1.241 40 R HN 0.779 nan 8.270 nan 0.000 0.463 41 E N 0.459 120.769 120.200 0.182 0.000 2.230 41 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 41 E C -0.233 176.624 176.600 0.427 0.000 0.987 41 E CA 0.881 57.406 56.400 0.208 0.000 0.841 41 E CB 0.381 30.102 29.700 0.035 0.000 0.783 41 E HN 0.456 nan 8.360 nan 0.000 0.481 42 Q N 0.666 120.627 119.800 0.269 0.000 2.347 42 Q HA 0.377 4.717 4.340 -0.000 0.000 0.271 42 Q C -0.785 175.174 176.000 -0.069 0.000 1.064 42 Q CA -0.501 55.405 55.803 0.171 0.000 0.800 42 Q CB 2.523 31.333 28.738 0.120 0.000 1.304 42 Q HN 0.058 nan 8.270 nan 0.000 0.438 43 L N 2.407 123.434 121.223 -0.327 0.000 2.483 43 L HA 0.033 4.373 4.340 -0.000 0.000 0.276 43 L C 0.768 177.540 176.870 -0.164 0.000 1.213 43 L CA -0.109 54.512 54.840 -0.365 0.000 0.843 43 L CB -0.037 41.727 42.059 -0.492 0.000 1.107 43 L HN 0.734 nan 8.230 nan 0.000 0.487 44 D N 1.164 121.486 120.400 -0.130 0.000 2.398 44 D HA -0.026 4.614 4.640 -0.000 0.000 0.264 44 D C 0.648 176.906 176.300 -0.070 0.000 1.263 44 D CA -0.303 53.651 54.000 -0.076 0.000 1.037 44 D CB 0.454 41.217 40.800 -0.061 0.000 1.101 44 D HN 0.359 nan 8.370 nan 0.000 0.551 45 E N -0.861 119.310 120.200 -0.048 0.000 2.418 45 E HA -0.072 4.278 4.350 -0.000 0.000 0.197 45 E C 0.541 177.115 176.600 -0.043 0.000 1.026 45 E CA 0.568 56.944 56.400 -0.040 0.000 0.862 45 E CB -0.114 29.570 29.700 -0.028 0.000 0.799 45 E HN 0.452 nan 8.360 nan 0.000 0.518 46 D N 0.352 120.722 120.400 -0.050 0.000 2.339 46 D HA -0.025 4.615 4.640 -0.000 0.000 0.217 46 D C 0.111 176.375 176.300 -0.060 0.000 1.050 46 D CA -0.007 53.964 54.000 -0.049 0.000 0.856 46 D CB 0.019 40.792 40.800 -0.046 0.000 0.922 46 D HN 0.019 nan 8.370 nan 0.000 0.518 47 N N 0.181 118.833 118.700 -0.080 0.000 2.815 47 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 47 N C -0.618 174.811 175.510 -0.136 0.000 1.114 47 N CA 0.510 53.495 53.050 -0.108 0.000 0.717 47 N CB -1.386 37.056 38.487 -0.076 0.000 1.074 47 N HN 0.466 nan 8.380 nan 0.000 0.555 48 I N -5.332 115.157 120.570 -0.136 0.000 3.145 48 I HA 0.605 4.775 4.170 -0.000 0.000 0.313 48 I C 1.517 177.551 176.117 -0.139 0.000 1.122 48 I CA -0.866 60.358 61.300 -0.127 0.000 0.987 48 I CB 1.448 39.401 38.000 -0.079 0.000 1.236 48 I HN -0.199 nan 8.210 nan 0.000 0.453 49 V N 1.780 121.635 119.914 -0.098 0.000 2.273 49 V HA 0.185 4.305 4.120 -0.000 0.000 0.242 49 V C 0.672 176.730 176.094 -0.061 0.000 1.035 49 V CA 1.321 63.590 62.300 -0.053 0.000 1.013 49 V CB 0.169 32.015 31.823 0.038 0.000 0.652 49 V HN 0.702 nan 8.190 nan 0.000 0.452 50 V N 0.415 120.281 119.914 -0.080 0.000 3.048 50 V HA 0.527 4.647 4.120 -0.000 0.000 0.303 50 V C -1.407 174.619 176.094 -0.112 0.000 1.214 50 V CA -0.477 61.743 62.300 -0.132 0.000 0.984 50 V CB 1.899 33.565 31.823 -0.261 0.000 1.054 50 V HN 0.732 nan 8.190 nan 0.000 0.430 51 D N 2.514 122.851 120.400 -0.104 0.000 2.399 51 D HA 0.132 4.772 4.640 -0.000 0.000 0.241 51 D C 1.513 177.764 176.300 -0.082 0.000 1.133 51 D CA 0.696 54.651 54.000 -0.076 0.000 0.890 51 D CB 0.951 41.712 40.800 -0.064 0.000 1.201 51 D HN 0.656 nan 8.370 nan 0.000 0.432 52 I N 0.408 120.950 120.570 -0.047 0.000 2.700 52 I HA 0.043 4.213 4.170 -0.000 0.000 0.261 52 I C 1.565 177.658 176.117 -0.040 0.000 1.219 52 I CA 1.238 62.518 61.300 -0.033 0.000 1.463 52 I CB -0.290 37.707 38.000 -0.005 0.000 1.092 52 I HN 0.370 nan 8.210 nan 0.000 0.452 53 G N 1.568 110.340 108.800 -0.046 0.000 2.417 53 G HA2 0.016 3.976 3.960 -0.000 0.000 0.212 53 G HA3 0.016 3.976 3.960 -0.000 0.000 0.212 53 G C 1.582 176.455 174.900 -0.044 0.000 1.187 53 G CA 0.485 45.564 45.100 -0.035 0.000 0.804 53 G HN 0.386 nan 8.290 nan 0.000 0.534 54 L N 0.752 121.934 121.223 -0.068 0.000 2.093 54 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 54 L C 3.412 180.222 176.870 -0.100 0.000 1.085 54 L CA 0.889 55.683 54.840 -0.076 0.000 0.755 54 L CB -0.387 41.620 42.059 -0.086 0.000 0.904 54 L HN 0.321 nan 8.230 nan 0.000 0.435 55 A N -0.119 122.602 122.820 -0.164 0.000 1.865 55 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 55 A C 2.349 179.918 177.584 -0.025 0.000 1.191 55 A CA 2.537 54.443 52.037 -0.218 0.000 0.623 55 A CB -0.998 17.787 19.000 -0.358 0.000 0.826 55 A HN 0.371 nan 8.150 nan 0.000 0.444 56 T N -0.563 113.990 114.554 -0.002 0.000 2.746 56 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 56 T C 2.092 176.811 174.700 0.032 0.000 1.039 56 T CA 1.585 63.707 62.100 0.038 0.000 1.142 56 T CB -0.270 68.616 68.868 0.030 0.000 0.866 56 T HN 0.638 nan 8.240 nan 0.000 0.444 57 Q N 0.460 120.266 119.800 0.009 0.000 2.061 57 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 57 Q C 2.215 178.226 176.000 0.018 0.000 0.984 57 Q CA 1.379 57.188 55.803 0.010 0.000 0.846 57 Q CB 0.021 28.757 28.738 -0.003 0.000 0.902 57 Q HN 0.328 nan 8.270 nan 0.000 0.421 58 E N 0.404 120.613 120.200 0.015 0.000 2.106 58 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 58 E C 2.010 178.648 176.600 0.064 0.000 0.984 58 E CA 0.566 56.984 56.400 0.031 0.000 0.806 58 E CB -0.316 29.395 29.700 0.018 0.000 0.750 58 E HN 0.310 nan 8.360 nan 0.000 0.458 59 L N 0.762 122.042 121.223 0.095 0.000 2.042 59 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 59 L C 2.135 179.042 176.870 0.061 0.000 1.076 59 L CA 2.319 57.221 54.840 0.104 0.000 0.749 59 L CB -1.007 41.134 42.059 0.136 0.000 0.893 59 L HN 0.140 nan 8.230 nan 0.000 0.432 60 G N -1.130 107.700 108.800 0.050 0.000 2.440 60 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 60 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 60 G C 1.610 176.527 174.900 0.028 0.000 1.154 60 G CA 0.928 46.049 45.100 0.034 0.000 0.767 60 G HN 0.656 nan 8.290 nan 0.000 0.552 61 A N 0.038 122.875 122.820 0.028 0.000 1.877 61 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 61 A C 2.635 180.235 177.584 0.025 0.000 1.186 61 A CA 1.954 54.005 52.037 0.024 0.000 0.620 61 A CB -0.735 18.278 19.000 0.021 0.000 0.822 61 A HN 0.264 nan 8.150 nan 0.000 0.443 62 V N 0.194 120.125 119.914 0.030 0.000 2.261 62 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 62 V C 2.755 178.865 176.094 0.025 0.000 1.047 62 V CA 2.134 64.450 62.300 0.027 0.000 1.015 62 V CB -0.837 31.003 31.823 0.030 0.000 0.642 62 V HN 0.624 nan 8.190 nan 0.000 0.446 63 V N -0.536 119.391 119.914 0.021 0.000 2.809 63 V HA 0.048 4.168 4.120 -0.000 0.000 0.256 63 V C 2.356 178.454 176.094 0.008 0.000 1.080 63 V CA 1.850 64.157 62.300 0.011 0.000 1.102 63 V CB -1.447 30.378 31.823 0.003 0.000 0.705 63 V HN 0.419 nan 8.190 nan 0.000 0.475 64 G N 0.468 109.277 108.800 0.015 0.000 2.450 64 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 64 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 64 G C 1.635 176.558 174.900 0.039 0.000 1.130 64 G CA 1.076 46.192 45.100 0.026 0.000 0.760 64 G HN 0.936 nan 8.290 nan 0.000 0.557 65 A N -0.273 122.569 122.820 0.036 0.000 2.168 65 A HA 0.330 4.650 4.320 -0.000 0.000 0.215 65 A C 2.208 179.829 177.584 0.061 0.000 1.152 65 A CA 0.807 52.869 52.037 0.042 0.000 0.716 65 A CB -0.128 18.891 19.000 0.032 0.000 0.794 65 A HN 0.391 nan 8.150 nan 0.000 0.465 66 L N -1.433 119.826 121.223 0.061 0.000 2.537 66 L HA 0.144 4.484 4.340 -0.000 0.000 0.224 66 L C 0.695 177.589 176.870 0.041 0.000 1.065 66 L CA -0.338 54.550 54.840 0.080 0.000 0.860 66 L CB -0.206 41.898 42.059 0.075 0.000 1.086 66 L HN 0.205 nan 8.230 nan 0.000 0.482 67 N N 0.219 118.922 118.700 0.004 0.000 2.441 67 N HA -0.081 4.659 4.740 -0.000 0.000 0.251 67 N C -0.459 175.065 175.510 0.023 0.000 1.242 67 N CA 0.260 53.256 53.050 -0.089 0.000 0.898 67 N CB 0.075 38.486 38.487 -0.128 0.000 1.100 67 N HN 0.050 nan 8.380 nan 0.000 0.443 68 Y N -1.003 119.286 120.300 -0.019 0.000 3.168 68 Y HA -0.300 4.250 4.550 0.000 0.000 0.207 68 Y C 0.178 176.074 175.900 -0.007 0.000 1.280 68 Y CA 0.648 58.737 58.100 -0.017 0.000 1.235 68 Y CB -1.574 36.876 38.460 -0.017 0.000 1.370 68 Y HN 0.404 nan 8.280 nan 0.000 0.537 69 R N 0.075 120.626 120.500 0.085 0.000 2.771 69 R HA 0.455 4.795 4.340 -0.000 0.000 0.274 69 R C -0.491 175.828 176.300 0.033 0.000 0.987 69 R CA -1.284 54.857 56.100 0.069 0.000 0.908 69 R CB 1.195 31.543 30.300 0.080 0.000 1.213 69 R HN 0.071 nan 8.270 nan 0.000 0.468 70 N N 2.714 121.436 118.700 0.036 0.000 2.415 70 N HA 0.099 4.839 4.740 -0.000 0.000 0.246 70 N C 0.541 176.086 175.510 0.059 0.000 1.078 70 N CA -0.061 53.002 53.050 0.021 0.000 0.942 70 N CB 0.753 39.250 38.487 0.016 0.000 1.140 70 N HN 0.614 nan 8.380 nan 0.000 0.501 71 L N 1.755 123.020 121.223 0.069 0.000 2.376 71 L HA -0.035 4.305 4.340 -0.000 0.000 0.219 71 L C 0.866 177.848 176.870 0.186 0.000 1.133 71 L CA 0.465 55.410 54.840 0.175 0.000 0.816 71 L CB -0.114 42.024 42.059 0.131 0.000 0.933 71 L HN 0.412 nan 8.230 nan 0.000 0.449 72 D N 0.345 120.800 120.400 0.091 0.000 2.263 72 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 72 D C 1.467 177.807 176.300 0.066 0.000 0.971 72 D CA 0.952 54.988 54.000 0.060 0.000 0.867 72 D CB -0.115 40.689 40.800 0.007 0.000 0.929 72 D HN 0.262 nan 8.370 nan 0.000 0.492 73 N N 0.604 119.345 118.700 0.068 0.000 2.230 73 N HA -0.007 4.733 4.740 -0.000 0.000 0.202 73 N C -0.286 175.252 175.510 0.047 0.000 1.119 73 N CA 0.164 53.242 53.050 0.048 0.000 0.851 73 N CB 0.532 39.039 38.487 0.033 0.000 0.990 73 N HN 0.126 nan 8.380 nan 0.000 0.497 74 E N 0.900 121.150 120.200 0.084 0.000 2.130 74 E HA 0.176 4.526 4.350 -0.000 0.000 0.284 74 E C -1.553 175.012 176.600 -0.058 0.000 1.018 74 E CA -1.861 54.550 56.400 0.018 0.000 0.817 74 E CB 1.534 31.281 29.700 0.078 0.000 1.078 74 E HN 0.046 nan 8.360 nan 0.000 0.396 75 P HA -0.138 nan 4.420 nan 0.000 0.218 75 P C 0.580 177.788 177.300 -0.155 0.000 1.148 75 P CA 0.911 63.959 63.100 -0.087 0.000 0.822 75 P CB 0.434 32.091 31.700 -0.073 0.000 0.784 76 D N -1.319 118.876 120.400 -0.341 0.000 2.221 76 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 76 D C 1.046 177.105 176.300 -0.401 0.000 0.982 76 D CA 1.153 54.849 54.000 -0.506 0.000 0.857 76 D CB -0.536 39.720 40.800 -0.906 0.000 0.934 76 D HN 0.349 nan 8.370 nan 0.000 0.475 77 F N -0.112 119.880 119.950 0.071 0.000 2.654 77 F HA 0.411 4.938 4.527 -0.000 0.000 0.303 77 F C 0.896 176.704 175.800 0.013 0.000 1.099 77 F CA -0.819 57.223 58.000 0.070 0.000 1.270 77 F CB 0.253 39.318 39.000 0.108 0.000 1.024 77 F HN -0.240 nan 8.300 nan 0.000 0.548 78 A N 0.934 123.819 122.820 0.107 0.000 2.561 78 A HA 0.359 4.679 4.320 -0.000 0.000 0.251 78 A C 1.518 179.130 177.584 0.047 0.000 1.062 78 A CA 0.982 53.056 52.037 0.061 0.000 0.761 78 A CB -0.803 18.211 19.000 0.023 0.000 0.986 78 A HN 0.982 nan 8.150 nan 0.000 0.510 79 G N 1.127 109.947 108.800 0.032 0.000 2.179 79 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.260 79 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.260 79 G C 0.119 175.006 174.900 -0.021 0.000 0.977 79 G CA 0.243 45.347 45.100 0.008 0.000 0.641 79 G HN 1.530 nan 8.290 nan 0.000 0.533 80 V N 1.033 120.927 119.914 -0.032 0.000 2.495 80 V HA 0.470 4.590 4.120 -0.000 0.000 0.298 80 V C -0.050 175.933 176.094 -0.185 0.000 1.031 80 V CA -1.442 60.764 62.300 -0.158 0.000 0.871 80 V CB 1.777 33.456 31.823 -0.240 0.000 0.988 80 V HN 0.256 nan 8.190 nan 0.000 0.432 81 N N 2.696 121.261 118.700 -0.224 0.000 2.431 81 N HA 0.096 4.836 4.740 -0.000 0.000 0.265 81 N C 0.670 176.069 175.510 -0.186 0.000 1.184 81 N CA 0.042 53.010 53.050 -0.137 0.000 0.943 81 N CB 1.154 39.545 38.487 -0.160 0.000 1.080 81 N HN 0.865 nan 8.380 nan 0.000 0.477 82 T N -1.222 113.357 114.554 0.041 0.000 4.058 82 T HA 0.151 4.501 4.350 -0.000 0.000 0.252 82 T C 0.753 175.701 174.700 0.413 0.000 1.264 82 T CA -0.944 61.251 62.100 0.158 0.000 1.094 82 T CB -0.865 68.047 68.868 0.073 0.000 1.316 82 T HN 0.326 nan 8.240 nan 0.000 0.872 83 S N 1.159 116.985 115.700 0.209 0.000 2.589 83 S HA 0.115 4.585 4.470 -0.000 0.000 0.265 83 S C 1.507 176.172 174.600 0.108 0.000 1.342 83 S CA -0.465 57.787 58.200 0.086 0.000 1.005 83 S CB 0.536 63.676 63.200 -0.099 0.000 0.909 83 S HN 0.443 nan 8.310 nan 0.000 0.555 84 T N 1.765 116.369 114.554 0.084 0.000 2.720 84 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 84 T C 1.912 176.541 174.700 -0.119 0.000 1.037 84 T CA 1.753 63.793 62.100 -0.101 0.000 1.144 84 T CB -0.525 68.398 68.868 0.093 0.000 0.864 84 T HN 0.879 nan 8.240 nan 0.000 0.444 85 E N 0.973 121.158 120.200 -0.026 0.000 2.106 85 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 85 E C 2.099 178.675 176.600 -0.040 0.000 0.984 85 E CA 0.999 57.388 56.400 -0.018 0.000 0.806 85 E CB -0.795 28.915 29.700 0.016 0.000 0.750 85 E HN 0.534 nan 8.360 nan 0.000 0.458 86 F N 2.158 122.018 119.950 -0.149 0.000 2.134 86 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 86 F C 2.227 177.888 175.800 -0.233 0.000 1.097 86 F CA 1.211 59.100 58.000 -0.184 0.000 1.264 86 F CB -0.205 38.705 39.000 -0.149 0.000 1.001 86 F HN -0.113 nan 8.300 nan 0.000 0.479 87 L N -0.183 120.862 121.223 -0.297 0.000 2.141 87 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 87 L C 2.767 179.407 176.870 -0.384 0.000 1.094 87 L CA 0.905 55.485 54.840 -0.434 0.000 0.763 87 L CB -1.155 40.648 42.059 -0.425 0.000 0.908 87 L HN 0.251 nan 8.230 nan 0.000 0.437 88 A N 0.299 122.939 122.820 -0.300 0.000 1.908 88 A HA -0.273 4.046 4.320 -0.000 0.000 0.218 88 A C 2.436 179.885 177.584 -0.225 0.000 1.181 88 A CA 2.082 54.004 52.037 -0.192 0.000 0.627 88 A CB -0.455 18.496 19.000 -0.081 0.000 0.818 88 A HN 0.344 nan 8.150 nan 0.000 0.445 89 K N -0.255 119.871 120.400 -0.456 0.000 2.057 89 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 89 K C 1.864 178.156 176.600 -0.514 0.000 1.050 89 K CA 1.578 57.400 56.287 -0.774 0.000 0.935 89 K CB -0.302 31.485 32.500 -1.188 0.000 0.715 89 K HN 0.237 nan 8.250 nan 0.000 0.439 90 V N 1.804 121.371 119.914 -0.580 0.000 2.287 90 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 90 V C 2.337 178.318 176.094 -0.189 0.000 1.053 90 V CA 1.915 63.985 62.300 -0.384 0.000 1.027 90 V CB -0.335 31.261 31.823 -0.378 0.000 0.646 90 V HN 0.324 nan 8.190 nan 0.000 0.447 91 I N 0.163 120.628 120.570 -0.176 0.000 2.252 91 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 91 I C 2.658 178.737 176.117 -0.063 0.000 1.102 91 I CA 1.298 62.544 61.300 -0.091 0.000 1.385 91 I CB -0.607 37.341 38.000 -0.087 0.000 1.064 91 I HN 0.272 nan 8.210 nan 0.000 0.414 92 A N 0.708 123.493 122.820 -0.058 0.000 1.883 92 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 92 A C 1.957 179.543 177.584 0.004 0.000 1.186 92 A CA 2.294 54.333 52.037 0.004 0.000 0.624 92 A CB -0.655 18.444 19.000 0.166 0.000 0.822 92 A HN 0.348 nan 8.150 nan 0.000 0.444 93 D N -0.719 119.670 120.400 -0.019 0.000 2.117 93 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 93 D C 2.225 178.513 176.300 -0.020 0.000 0.982 93 D CA 1.124 55.118 54.000 -0.009 0.000 0.828 93 D CB -0.332 40.444 40.800 -0.039 0.000 0.967 93 D HN 0.466 nan 8.370 nan 0.000 0.464 94 R N 0.048 120.531 120.500 -0.027 0.000 2.075 94 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 94 R C 2.545 178.836 176.300 -0.014 0.000 1.126 94 R CA 0.452 56.543 56.100 -0.015 0.000 0.963 94 R CB -0.308 29.988 30.300 -0.006 0.000 0.858 94 R HN 0.196 nan 8.270 nan 0.000 0.435 95 L N 0.288 121.508 121.223 -0.005 0.000 2.012 95 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 95 L C 2.702 179.556 176.870 -0.026 0.000 1.073 95 L CA 1.359 56.215 54.840 0.027 0.000 0.748 95 L CB -0.611 41.486 42.059 0.063 0.000 0.891 95 L HN 0.261 nan 8.230 nan 0.000 0.431 96 A N -0.349 122.419 122.820 -0.086 0.000 1.892 96 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 96 A C 2.183 179.436 177.584 -0.552 0.000 1.188 96 A CA 1.745 53.623 52.037 -0.266 0.000 0.631 96 A CB -0.423 18.486 19.000 -0.152 0.000 0.822 96 A HN 0.369 nan 8.150 nan 0.000 0.447 97 E N -0.095 119.955 120.200 -0.250 0.000 2.110 97 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 97 E C 2.219 178.769 176.600 -0.084 0.000 0.988 97 E CA 0.824 57.150 56.400 -0.122 0.000 0.804 97 E CB -0.411 29.291 29.700 0.003 0.000 0.745 97 E HN 0.544 nan 8.360 nan 0.000 0.458 98 R N 0.443 120.903 120.500 -0.067 0.000 2.081 98 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 98 R C 2.462 178.744 176.300 -0.031 0.000 1.131 98 R CA 0.881 56.966 56.100 -0.025 0.000 0.960 98 R CB -0.731 29.569 30.300 -0.001 0.000 0.856 98 R HN 0.091 nan 8.270 nan 0.000 0.436 99 V N 0.847 120.713 119.914 -0.079 0.000 2.295 99 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 99 V C 2.227 178.339 176.094 0.029 0.000 1.049 99 V CA 1.837 64.111 62.300 -0.044 0.000 1.024 99 V CB -0.717 31.078 31.823 -0.045 0.000 0.648 99 V HN 0.311 nan 8.190 nan 0.000 0.447 100 H N 1.297 120.390 119.070 0.038 0.000 2.387 100 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 100 H C 2.266 177.605 175.328 0.019 0.000 1.090 100 H CA 1.800 57.864 56.048 0.028 0.000 1.332 100 H CB -0.393 29.385 29.762 0.028 0.000 1.386 100 H HN 0.615 nan 8.280 nan 0.000 0.516 101 K N -0.329 120.147 120.400 0.126 0.000 2.432 101 K HA 0.102 4.422 4.320 -0.000 0.000 0.196 101 K C 1.132 177.760 176.600 0.046 0.000 1.038 101 K CA 0.871 57.203 56.287 0.074 0.000 0.986 101 K CB 0.519 33.051 32.500 0.052 0.000 0.782 101 K HN 0.258 nan 8.250 nan 0.000 0.485 102 G N 0.143 108.968 108.800 0.041 0.000 2.159 102 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.227 102 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.227 102 G C 0.896 175.798 174.900 0.003 0.000 0.986 102 G CA 0.050 45.163 45.100 0.021 0.000 0.651 102 G HN 0.477 nan 8.290 nan 0.000 0.523 103 A N -0.676 122.144 122.820 0.000 0.000 2.067 103 A HA 0.457 4.777 4.320 -0.000 0.000 0.219 103 A C 1.895 179.461 177.584 -0.030 0.000 1.158 103 A CA 1.740 53.771 52.037 -0.010 0.000 0.661 103 A CB -0.117 18.880 19.000 -0.005 0.000 0.801 103 A HN 0.866 nan 8.150 nan 0.000 0.452 104 L N -0.870 120.326 121.223 -0.045 0.000 2.741 104 L HA 0.438 4.778 4.340 -0.000 0.000 0.237 104 L C 0.905 177.730 176.870 -0.075 0.000 1.178 104 L CA 0.971 55.759 54.840 -0.088 0.000 0.973 104 L CB -0.158 41.812 42.059 -0.148 0.000 1.255 104 L HN 0.516 nan 8.230 nan 0.000 0.498 105 G N -0.688 108.086 108.800 -0.043 0.000 2.663 105 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 105 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 105 G C 0.410 175.299 174.900 -0.018 0.000 1.246 105 G CA -0.376 44.705 45.100 -0.033 0.000 0.795 105 G HN 0.176 nan 8.290 nan 0.000 0.627 106 E N 0.368 120.562 120.200 -0.011 0.000 2.118 106 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 106 E C 2.633 179.233 176.600 -0.001 0.000 0.992 106 E CA 1.307 57.707 56.400 -0.001 0.000 0.804 106 E CB -0.149 29.550 29.700 -0.002 0.000 0.741 106 E HN 0.838 nan 8.360 nan 0.000 0.458 107 G N 1.040 109.832 108.800 -0.013 0.000 2.470 107 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 107 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 107 G C 1.588 176.482 174.900 -0.010 0.000 1.121 107 G CA 0.650 45.741 45.100 -0.014 0.000 0.766 107 G HN 0.324 nan 8.290 nan 0.000 0.553 108 A N 0.558 123.368 122.820 -0.016 0.000 2.119 108 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 108 A C 2.311 179.917 177.584 0.038 0.000 1.153 108 A CA 0.731 52.762 52.037 -0.010 0.000 0.692 108 A CB -0.250 18.721 19.000 -0.048 0.000 0.799 108 A HN 0.356 nan 8.150 nan 0.000 0.458 109 R N -0.651 119.876 120.500 0.045 0.000 2.280 109 R HA -0.060 4.280 4.340 -0.000 0.000 0.207 109 R C 1.902 178.240 176.300 0.063 0.000 1.043 109 R CA 0.729 56.874 56.100 0.075 0.000 1.006 109 R CB -0.267 30.073 30.300 0.065 0.000 0.885 109 R HN 0.488 nan 8.270 nan 0.000 0.467 110 G N 0.823 109.649 108.800 0.044 0.000 2.920 110 G HA2 0.020 3.980 3.960 -0.000 0.000 0.208 110 G HA3 0.020 3.980 3.960 -0.000 0.000 0.208 110 G C 0.601 175.535 174.900 0.056 0.000 1.159 110 G CA -0.256 44.869 45.100 0.042 0.000 0.784 110 G HN 0.060 nan 8.290 nan 0.000 0.535 111 L N 0.377 121.644 121.223 0.072 0.000 2.483 111 L HA 0.223 4.563 4.340 -0.000 0.000 0.276 111 L C 1.878 178.802 176.870 0.090 0.000 1.213 111 L CA -0.205 54.693 54.840 0.096 0.000 0.843 111 L CB 1.019 43.160 42.059 0.136 0.000 1.107 111 L HN 0.146 nan 8.230 nan 0.000 0.487 112 A N 2.270 125.140 122.820 0.083 0.000 1.943 112 A HA 0.439 4.759 4.320 -0.000 0.000 0.213 112 A C 0.873 178.488 177.584 0.052 0.000 1.181 112 A CA 1.051 53.123 52.037 0.059 0.000 0.653 112 A CB -0.036 18.991 19.000 0.045 0.000 0.833 112 A HN 0.862 nan 8.150 nan 0.000 0.451 113 G N -1.899 106.936 108.800 0.058 0.000 2.488 113 G HA2 0.563 4.523 3.960 -0.000 0.000 0.301 113 G HA3 0.563 4.523 3.960 -0.000 0.000 0.301 113 G C -1.694 173.209 174.900 0.004 0.000 1.339 113 G CA -0.045 45.069 45.100 0.023 0.000 0.803 113 G HN 1.062 nan 8.290 nan 0.000 0.482 114 L N -3.142 118.041 121.223 -0.067 0.000 2.469 114 L HA 0.980 5.320 4.340 -0.000 0.000 0.256 114 L C -0.486 176.279 176.870 -0.175 0.000 1.006 114 L CA -0.913 53.826 54.840 -0.169 0.000 0.832 114 L CB 1.568 43.468 42.059 -0.265 0.000 1.421 114 L HN 0.568 nan 8.230 nan 0.000 0.410 115 T N 0.514 114.943 114.554 -0.209 0.000 2.916 115 T HA 0.768 5.118 4.350 -0.000 0.000 0.298 115 T C -1.101 173.511 174.700 -0.146 0.000 1.031 115 T CA -0.539 61.473 62.100 -0.146 0.000 0.993 115 T CB 2.091 70.897 68.868 -0.102 0.000 1.045 115 T HN 0.552 nan 8.240 nan 0.000 0.454 116 V N 3.075 122.948 119.914 -0.070 0.000 2.448 116 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 116 V C -0.107 175.978 176.094 -0.016 0.000 1.025 116 V CA -0.620 61.648 62.300 -0.054 0.000 0.859 116 V CB 1.965 33.759 31.823 -0.047 0.000 0.988 116 V HN 1.010 nan 8.190 nan 0.000 0.431 117 T N 6.350 120.899 114.554 -0.009 0.000 2.792 117 T HA 0.665 5.015 4.350 -0.000 0.000 0.280 117 T C -0.728 173.958 174.700 -0.023 0.000 0.990 117 T CA -0.370 61.718 62.100 -0.019 0.000 0.960 117 T CB 1.268 70.128 68.868 -0.014 0.000 0.939 117 T HN 0.213 nan 8.240 nan 0.000 0.439 118 L N 4.106 125.297 121.223 -0.053 0.000 2.322 118 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 118 L C 0.058 176.969 176.870 0.069 0.000 1.014 118 L CA -0.474 54.387 54.840 0.035 0.000 0.815 118 L CB 1.016 43.009 42.059 -0.109 0.000 1.247 118 L HN 0.645 nan 8.230 nan 0.000 0.421 119 H N 3.363 122.604 119.070 0.286 0.000 2.581 119 H HA 0.181 4.737 4.556 -0.000 0.000 0.308 119 H C 0.238 175.790 175.328 0.374 0.000 1.040 119 H CA -0.204 56.036 56.048 0.319 0.000 1.231 119 H CB 1.742 31.583 29.762 0.131 0.000 1.396 119 H HN 0.710 nan 8.280 nan 0.000 0.467 120 E N 2.699 123.200 120.200 0.502 0.000 2.230 120 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 120 E C 0.134 176.867 176.600 0.222 0.000 0.987 120 E CA 0.314 56.931 56.400 0.361 0.000 0.841 120 E CB 0.611 30.566 29.700 0.424 0.000 0.783 120 E HN 0.658 nan 8.360 nan 0.000 0.481 121 S N -1.620 114.262 115.700 0.303 0.000 2.757 121 S HA 0.084 4.554 4.470 -0.000 0.000 0.285 121 S C 0.573 175.394 174.600 0.368 0.000 1.196 121 S CA -0.379 58.003 58.200 0.304 0.000 0.856 121 S CB 0.504 63.887 63.200 0.305 0.000 1.212 121 S HN 0.299 nan 8.310 nan 0.000 0.516 122 H N 0.535 119.703 119.070 0.162 0.000 2.555 122 H HA 0.199 4.755 4.556 -0.000 0.000 0.269 122 H C 1.337 176.839 175.328 0.290 0.000 0.988 122 H CA 1.426 57.570 56.048 0.159 0.000 1.178 122 H CB -0.677 29.137 29.762 0.087 0.000 1.373 122 H HN 0.752 nan 8.280 nan 0.000 0.588 123 V N -3.451 116.443 119.914 -0.032 0.000 3.398 123 V HA 0.773 4.893 4.120 -0.000 0.000 0.298 123 V C 0.580 176.730 176.094 0.093 0.000 1.496 123 V CA -0.104 62.180 62.300 -0.025 0.000 1.044 123 V CB -0.164 31.458 31.823 -0.335 0.000 0.880 123 V HN 0.604 nan 8.190 nan 0.000 0.443 124 A N 0.900 123.890 122.820 0.283 0.000 2.488 124 A HA 0.825 5.145 4.320 -0.000 0.000 0.295 124 A C -1.363 176.470 177.584 0.415 0.000 1.045 124 A CA -0.411 51.708 52.037 0.137 0.000 0.703 124 A CB 1.149 20.196 19.000 0.078 0.000 1.271 124 A HN 1.141 nan 8.150 nan 0.000 0.400 125 W N 0.445 121.757 121.300 0.022 0.000 3.118 125 W HA 0.848 5.508 4.660 -0.000 0.000 0.328 125 W C -0.452 176.020 176.519 -0.077 0.000 1.239 125 W CA -0.466 56.840 57.345 -0.065 0.000 1.176 125 W CB 1.258 30.553 29.460 -0.274 0.000 1.433 125 W HN 1.263 nan 8.180 nan 0.000 0.562 126 A N 1.649 124.523 122.820 0.089 0.000 2.515 126 A HA 0.916 5.236 4.320 -0.000 0.000 0.296 126 A C -0.732 176.867 177.584 0.026 0.000 1.094 126 A CA -0.340 51.703 52.037 0.010 0.000 0.718 126 A CB 1.651 20.651 19.000 -0.000 0.000 1.307 126 A HN 1.428 nan 8.150 nan 0.000 0.408 127 S N -0.324 115.394 115.700 0.031 0.000 2.588 127 S HA 0.747 5.217 4.470 -0.000 0.000 0.275 127 S C -1.462 173.200 174.600 0.103 0.000 1.130 127 S CA -0.542 57.687 58.200 0.047 0.000 0.855 127 S CB 1.512 64.739 63.200 0.045 0.000 1.116 127 S HN 1.572 nan 8.310 nan 0.000 0.472 128 Y N 0.792 121.056 120.300 -0.061 0.000 2.386 128 Y HA 0.621 5.171 4.550 0.000 0.000 0.334 128 Y C -0.741 175.121 175.900 -0.062 0.000 1.002 128 Y CA -0.489 57.574 58.100 -0.061 0.000 1.068 128 Y CB 1.708 40.119 38.460 -0.082 0.000 1.203 128 Y HN 1.004 nan 8.280 nan 0.000 0.443 129 E N 6.262 126.142 120.200 -0.534 0.000 2.183 129 E HA 0.668 5.018 4.350 -0.000 0.000 0.271 129 E C -1.345 174.854 176.600 -0.668 0.000 0.919 129 E CA -0.949 55.190 56.400 -0.436 0.000 0.781 129 E CB 1.240 30.793 29.700 -0.245 0.000 1.140 129 E HN 0.807 nan 8.360 nan 0.000 0.402 130 R N 1.738 121.998 120.500 -0.399 0.000 2.707 130 R HA 0.720 5.060 4.340 -0.000 0.000 0.272 130 R C -1.241 174.993 176.300 -0.110 0.000 1.011 130 R CA -0.953 54.985 56.100 -0.270 0.000 0.893 130 R CB 1.112 31.302 30.300 -0.183 0.000 1.233 130 R HN 0.409 nan 8.270 nan 0.000 0.464 131 A N 2.643 125.428 122.820 -0.058 0.000 2.346 131 A HA 0.492 4.812 4.320 -0.000 0.000 0.252 131 A C -0.193 177.415 177.584 0.040 0.000 1.089 131 A CA -0.572 51.461 52.037 -0.007 0.000 0.797 131 A CB 0.313 19.313 19.000 -0.001 0.000 1.047 131 A HN 0.600 nan 8.150 nan 0.000 0.494 132 L N 0.000 121.266 121.223 0.072 0.000 2.949 132 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 132 L CA 0.000 54.931 54.840 0.151 0.000 0.813 132 L CB 0.000 42.158 42.059 0.164 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502