REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1dxm_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNVLDGLKYA PSHEWVKHEG SVATIGITDH AQDHLGEVVF VELPEPGVSV DATA SEQUENCE TKGKGFGAVE SVKATSDVNS PISGEVIEVN TGLTGKPGLI NSSPYEDGWM DATA SEQUENCE IKIKPTSPDE LESLLGAKEY TKFCEEEDAA H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.721 174.600 0.201 0.000 1.055 1 S CA 0.000 58.336 58.200 0.227 0.000 1.107 1 S CB 0.000 63.381 63.200 0.302 0.000 0.593 2 N N 0.749 119.597 118.700 0.245 0.000 2.419 2 N HA 0.621 5.359 4.740 -0.005 0.000 0.277 2 N C -1.404 174.257 175.510 0.253 0.000 1.006 2 N CA -0.181 52.995 53.050 0.210 0.000 0.923 2 N CB 1.033 39.639 38.487 0.198 0.000 1.140 2 N HN 0.385 nan 8.380 nan 0.000 0.488 3 V N 3.687 123.670 119.914 0.116 0.000 2.628 3 V HA 0.495 4.612 4.120 -0.005 0.000 0.306 3 V C -0.089 175.939 176.094 -0.111 0.000 1.045 3 V CA -0.885 61.443 62.300 0.046 0.000 0.905 3 V CB 1.606 33.466 31.823 0.062 0.000 0.997 3 V HN 0.521 nan 8.190 nan 0.000 0.436 4 L N 1.934 123.031 121.223 -0.211 0.000 2.334 4 L HA 0.539 4.876 4.340 -0.005 0.000 0.273 4 L C 0.775 177.625 176.870 -0.035 0.000 1.013 4 L CA -0.588 54.119 54.840 -0.222 0.000 0.816 4 L CB 1.893 43.659 42.059 -0.487 0.000 1.278 4 L HN 0.650 nan 8.230 nan 0.000 0.431 5 D N 2.236 122.610 120.400 -0.042 0.000 2.162 5 D HA -0.060 4.577 4.640 -0.005 0.000 0.203 5 D C 1.552 177.858 176.300 0.011 0.000 0.967 5 D CA 1.004 55.010 54.000 0.011 0.000 0.840 5 D CB 0.414 41.211 40.800 -0.006 0.000 0.972 5 D HN 0.853 nan 8.370 nan 0.000 0.482 6 G N 0.815 109.587 108.800 -0.048 0.000 3.295 6 G HA2 0.251 4.208 3.960 -0.005 0.000 0.231 6 G HA3 0.251 4.208 3.960 -0.005 0.000 0.231 6 G C 0.369 175.221 174.900 -0.080 0.000 1.277 6 G CA 0.149 45.215 45.100 -0.057 0.000 1.013 6 G HN 0.096 nan 8.290 nan 0.000 0.509 7 L N -1.112 120.069 121.223 -0.071 0.000 2.350 7 L HA 0.592 4.929 4.340 -0.005 0.000 0.260 7 L C -0.729 176.034 176.870 -0.177 0.000 1.015 7 L CA -1.365 53.351 54.840 -0.207 0.000 0.821 7 L CB 2.427 44.183 42.059 -0.504 0.000 1.370 7 L HN -0.250 nan 8.230 nan 0.000 0.416 8 K N 0.839 121.097 120.400 -0.236 0.000 2.206 8 K HA 0.602 4.920 4.320 -0.005 0.000 0.264 8 K C -1.385 175.063 176.600 -0.253 0.000 0.967 8 K CA -0.279 55.952 56.287 -0.095 0.000 0.844 8 K CB 1.105 33.579 32.500 -0.043 0.000 1.099 8 K HN 0.184 nan 8.250 nan 0.000 0.441 9 Y N 0.001 120.280 120.300 -0.035 0.000 2.602 9 Y HA 0.754 5.301 4.550 -0.005 0.000 0.330 9 Y C 0.093 175.940 175.900 -0.087 0.000 1.114 9 Y CA -1.289 56.749 58.100 -0.105 0.000 1.182 9 Y CB 1.761 39.999 38.460 -0.370 0.000 1.305 9 Y HN 0.537 nan 8.280 nan 0.000 0.502 10 A N 0.893 123.756 122.820 0.071 0.000 2.374 10 A HA 0.608 4.925 4.320 -0.005 0.000 0.317 10 A C -2.351 175.175 177.584 -0.097 0.000 1.094 10 A CA -1.954 50.072 52.037 -0.019 0.000 0.765 10 A CB 1.248 20.244 19.000 -0.007 0.000 1.268 10 A HN 0.552 nan 8.150 nan 0.000 0.438 11 P HA -0.133 nan 4.420 nan 0.000 0.219 11 P C 1.059 178.213 177.300 -0.244 0.000 1.146 11 P CA 1.883 64.614 63.100 -0.615 0.000 0.808 11 P CB 0.179 31.574 31.700 -0.508 0.000 0.779 12 S N -2.079 113.592 115.700 -0.049 0.000 2.701 12 S HA -0.011 4.456 4.470 -0.005 0.000 0.220 12 S C 0.250 175.013 174.600 0.270 0.000 0.954 12 S CA -0.074 58.206 58.200 0.133 0.000 0.936 12 S CB -1.232 62.030 63.200 0.104 0.000 0.777 12 S HN 0.307 nan 8.310 nan 0.000 0.518 13 H N -0.702 118.541 119.070 0.289 0.000 3.022 13 H HA -0.105 4.449 4.556 -0.004 0.000 0.258 13 H C -0.609 174.846 175.328 0.212 0.000 1.212 13 H CA 1.016 57.286 56.048 0.370 0.000 1.126 13 H CB -1.905 28.099 29.762 0.402 0.000 1.267 13 H HN 0.530 nan 8.280 nan 0.000 0.345 14 E N 0.924 121.214 120.200 0.151 0.000 2.248 14 E HA 0.403 4.750 4.350 -0.005 0.000 0.272 14 E C 0.633 177.227 176.600 -0.011 0.000 1.008 14 E CA -0.586 55.807 56.400 -0.012 0.000 0.856 14 E CB 1.221 30.901 29.700 -0.033 0.000 1.120 14 E HN 0.372 nan 8.360 nan 0.000 0.397 15 W N 0.531 121.797 121.300 -0.057 0.000 2.799 15 W HA 0.763 5.420 4.660 -0.006 0.000 0.349 15 W C -1.366 175.047 176.519 -0.176 0.000 1.100 15 W CA -1.172 56.010 57.345 -0.272 0.000 1.174 15 W CB 0.255 29.495 29.460 -0.368 0.000 1.427 15 W HN 0.184 nan 8.180 nan 0.000 0.547 16 V N 1.532 121.569 119.914 0.204 0.000 3.001 16 V HA 0.552 4.669 4.120 -0.005 0.000 0.314 16 V C -0.740 175.488 176.094 0.223 0.000 1.099 16 V CA -1.243 61.170 62.300 0.189 0.000 0.989 16 V CB 1.893 33.734 31.823 0.030 0.000 1.040 16 V HN 0.566 nan 8.190 nan 0.000 0.434 17 K N 1.638 122.166 120.400 0.214 0.000 2.613 17 K HA 0.378 4.695 4.320 -0.005 0.000 0.248 17 K C -1.156 175.507 176.600 0.105 0.000 0.959 17 K CA -0.560 55.797 56.287 0.117 0.000 0.855 17 K CB 1.036 33.600 32.500 0.106 0.000 1.143 17 K HN 0.978 nan 8.250 nan 0.000 0.437 18 H N 3.210 122.268 119.070 -0.022 0.000 2.527 18 H HA 0.220 4.773 4.556 -0.005 0.000 0.321 18 H C -1.048 174.256 175.328 -0.039 0.000 1.087 18 H CA 0.010 56.039 56.048 -0.031 0.000 1.337 18 H CB 1.170 30.914 29.762 -0.030 0.000 1.440 18 H HN 0.662 nan 8.280 nan 0.000 0.490 19 E N 3.435 123.431 120.200 -0.339 0.000 2.768 19 E HA 0.234 4.581 4.350 -0.005 0.000 0.290 19 E C 0.548 176.965 176.600 -0.306 0.000 1.100 19 E CA 0.122 56.378 56.400 -0.239 0.000 0.768 19 E CB 1.427 31.034 29.700 -0.155 0.000 1.501 19 E HN 1.064 nan 8.360 nan 0.000 0.384 20 G N 2.479 111.093 108.800 -0.309 0.000 4.766 20 G HA2 -0.402 3.555 3.960 -0.005 0.000 0.314 20 G HA3 -0.402 3.555 3.960 -0.005 0.000 0.314 20 G C 0.798 175.526 174.900 -0.287 0.000 1.427 20 G CA 0.639 45.604 45.100 -0.225 0.000 1.024 20 G HN 0.901 nan 8.290 nan 0.000 0.754 21 S N -0.545 115.001 115.700 -0.256 0.000 3.021 21 S HA 0.607 5.074 4.470 -0.005 0.000 0.252 21 S C -0.138 174.364 174.600 -0.163 0.000 0.996 21 S CA 0.769 58.861 58.200 -0.179 0.000 1.084 21 S CB 0.404 63.552 63.200 -0.087 0.000 1.021 21 S HN 2.205 nan 8.310 nan 0.000 0.566 22 V N -2.050 117.721 119.914 -0.239 0.000 2.971 22 V HA 1.019 5.136 4.120 -0.005 0.000 0.309 22 V C -0.597 175.412 176.094 -0.141 0.000 1.130 22 V CA -0.823 61.385 62.300 -0.154 0.000 0.964 22 V CB 1.166 32.904 31.823 -0.141 0.000 1.029 22 V HN 0.571 nan 8.190 nan 0.000 0.427 23 A N 1.904 124.688 122.820 -0.059 0.000 2.343 23 A HA 0.868 5.185 4.320 -0.005 0.000 0.316 23 A C -0.074 177.491 177.584 -0.031 0.000 1.104 23 A CA -0.571 51.465 52.037 -0.002 0.000 0.768 23 A CB 1.622 20.652 19.000 0.050 0.000 1.213 23 A HN 0.996 nan 8.150 nan 0.000 0.456 24 T N 3.030 117.598 114.554 0.024 0.000 2.771 24 T HA 0.567 4.914 4.350 -0.005 0.000 0.281 24 T C -0.175 174.592 174.700 0.112 0.000 0.982 24 T CA 0.168 62.303 62.100 0.059 0.000 0.978 24 T CB 0.212 69.137 68.868 0.094 0.000 0.930 24 T HN 0.449 nan 8.240 nan 0.000 0.447 25 I N 2.009 122.514 120.570 -0.108 0.000 2.562 25 I HA 0.812 4.979 4.170 -0.005 0.000 0.301 25 I C 0.769 176.412 176.117 -0.791 0.000 1.003 25 I CA -0.529 60.499 61.300 -0.454 0.000 1.127 25 I CB 2.161 39.937 38.000 -0.374 0.000 1.304 25 I HN 0.790 nan 8.210 nan 0.000 0.446 26 G N 4.197 112.095 108.800 -1.503 0.000 2.554 26 G HA2 0.599 4.556 3.960 -0.005 0.000 0.306 26 G HA3 0.599 4.556 3.960 -0.005 0.000 0.306 26 G C -1.619 172.605 174.900 -1.127 0.000 1.320 26 G CA -0.704 43.675 45.100 -1.202 0.000 0.800 26 G HN 0.725 nan 8.290 nan 0.000 0.481 27 I N -1.015 119.263 120.570 -0.487 0.000 2.603 27 I HA 0.767 4.934 4.170 -0.005 0.000 0.300 27 I C 0.708 176.911 176.117 0.143 0.000 1.017 27 I CA -0.697 60.506 61.300 -0.162 0.000 1.098 27 I CB 2.162 40.147 38.000 -0.025 0.000 1.279 27 I HN 0.728 nan 8.210 nan 0.000 0.437 28 T N -0.041 114.704 114.554 0.320 0.000 2.701 28 T HA 0.044 4.391 4.350 -0.005 0.000 0.303 28 T C 0.662 175.407 174.700 0.076 0.000 1.030 28 T CA 0.577 62.851 62.100 0.290 0.000 1.010 28 T CB 0.859 70.096 68.868 0.613 0.000 1.007 28 T HN 0.860 nan 8.240 nan 0.000 0.532 29 D N -1.356 119.084 120.400 0.066 0.000 2.183 29 D HA -0.181 4.456 4.640 -0.005 0.000 0.203 29 D C 1.815 178.257 176.300 0.237 0.000 0.969 29 D CA 1.128 55.220 54.000 0.153 0.000 0.842 29 D CB -0.363 40.639 40.800 0.335 0.000 0.957 29 D HN 0.777 nan 8.370 nan 0.000 0.484 30 H N -0.014 119.210 119.070 0.256 0.000 2.387 30 H HA -0.069 4.485 4.556 -0.004 0.000 0.299 30 H C 1.756 177.103 175.328 0.031 0.000 1.090 30 H CA 1.651 57.795 56.048 0.161 0.000 1.332 30 H CB -0.020 29.838 29.762 0.161 0.000 1.386 30 H HN 0.219 nan 8.280 nan 0.000 0.516 31 A N 1.182 124.065 122.820 0.105 0.000 1.858 31 A HA -0.255 4.062 4.320 -0.005 0.000 0.216 31 A C 2.482 180.062 177.584 -0.008 0.000 1.190 31 A CA 2.173 54.201 52.037 -0.015 0.000 0.617 31 A CB -0.627 18.454 19.000 0.136 0.000 0.827 31 A HN 0.651 nan 8.150 nan 0.000 0.443 32 Q N 0.080 119.900 119.800 0.033 0.000 2.167 32 Q HA -0.132 4.205 4.340 -0.005 0.000 0.202 32 Q C 1.327 177.337 176.000 0.017 0.000 0.970 32 Q CA 2.064 57.880 55.803 0.021 0.000 0.855 32 Q CB -0.795 27.957 28.738 0.024 0.000 0.911 32 Q HN 0.586 nan 8.270 nan 0.000 0.438 33 D N -0.500 119.922 120.400 0.036 0.000 2.178 33 D HA -0.174 4.463 4.640 -0.005 0.000 0.202 33 D C 1.197 177.465 176.300 -0.054 0.000 0.974 33 D CA 1.171 55.181 54.000 0.016 0.000 0.841 33 D CB 0.003 40.841 40.800 0.064 0.000 0.953 33 D HN 0.478 nan 8.370 nan 0.000 0.478 34 H N -0.851 118.085 119.070 -0.224 0.000 2.448 34 H HA 0.233 4.786 4.556 -0.004 0.000 0.292 34 H C 1.883 177.128 175.328 -0.138 0.000 1.035 34 H CA 0.538 56.449 56.048 -0.227 0.000 1.349 34 H CB -0.014 29.534 29.762 -0.358 0.000 1.425 34 H HN 0.134 nan 8.280 nan 0.000 0.539 35 L N -0.658 120.568 121.223 0.005 0.000 2.141 35 L HA 0.043 4.380 4.340 -0.005 0.000 0.209 35 L C 1.137 177.993 176.870 -0.023 0.000 1.094 35 L CA 0.722 55.556 54.840 -0.010 0.000 0.763 35 L CB -0.467 41.589 42.059 -0.006 0.000 0.908 35 L HN 0.550 nan 8.230 nan 0.000 0.437 36 G N 0.030 108.813 108.800 -0.029 0.000 2.698 36 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.225 36 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.225 36 G C -0.313 174.579 174.900 -0.014 0.000 1.345 36 G CA -0.439 44.643 45.100 -0.030 0.000 0.871 36 G HN 0.208 nan 8.290 nan 0.000 0.540 37 E N -0.470 119.724 120.200 -0.010 0.000 2.606 37 E HA 0.234 4.581 4.350 -0.005 0.000 0.248 37 E C 0.587 177.190 176.600 0.005 0.000 1.005 37 E CA -0.063 56.336 56.400 -0.001 0.000 0.946 37 E CB 0.269 29.969 29.700 -0.000 0.000 0.928 37 E HN 0.497 nan 8.360 nan 0.000 0.494 38 V N 6.097 126.016 119.914 0.007 0.000 2.488 38 V HA -0.013 4.104 4.120 -0.005 0.000 0.277 38 V C 1.164 177.276 176.094 0.030 0.000 1.046 38 V CA 0.056 62.364 62.300 0.013 0.000 0.986 38 V CB 1.143 32.965 31.823 -0.000 0.000 0.989 38 V HN 0.692 nan 8.190 nan 0.000 0.475 39 V N 2.190 122.138 119.914 0.057 0.000 3.605 39 V HA 0.529 4.646 4.120 -0.005 0.000 0.284 39 V C -0.051 176.172 176.094 0.215 0.000 1.386 39 V CA 0.199 62.554 62.300 0.091 0.000 1.053 39 V CB 0.039 31.898 31.823 0.059 0.000 0.857 39 V HN 0.550 nan 8.190 nan 0.000 0.436 40 F N -0.386 119.542 119.950 -0.036 0.000 2.708 40 F HA 0.716 5.240 4.527 -0.004 0.000 0.309 40 F C -1.533 174.236 175.800 -0.052 0.000 1.120 40 F CA -0.944 57.031 58.000 -0.041 0.000 0.978 40 F CB 1.980 40.958 39.000 -0.037 0.000 1.283 40 F HN -0.210 nan 8.300 nan 0.000 0.439 41 V N 3.896 123.387 119.914 -0.705 0.000 2.577 41 V HA 0.432 4.549 4.120 -0.005 0.000 0.303 41 V C -1.099 174.590 176.094 -0.675 0.000 1.042 41 V CA -0.846 61.152 62.300 -0.504 0.000 0.872 41 V CB 1.894 33.518 31.823 -0.332 0.000 0.998 41 V HN 0.668 nan 8.190 nan 0.000 0.423 42 E N 5.292 125.261 120.200 -0.386 0.000 2.073 42 E HA 0.589 4.936 4.350 -0.005 0.000 0.269 42 E C -1.129 175.369 176.600 -0.169 0.000 0.917 42 E CA -0.391 55.855 56.400 -0.257 0.000 0.757 42 E CB 1.843 31.491 29.700 -0.087 0.000 1.111 42 E HN 0.510 nan 8.360 nan 0.000 0.410 43 L N 4.119 125.263 121.223 -0.132 0.000 2.352 43 L HA 0.536 4.873 4.340 -0.005 0.000 0.269 43 L C -1.700 175.185 176.870 0.024 0.000 1.034 43 L CA -2.023 52.801 54.840 -0.027 0.000 0.806 43 L CB 0.683 42.714 42.059 -0.048 0.000 1.244 43 L HN 0.378 nan 8.230 nan 0.000 0.447 44 P HA 0.186 nan 4.420 nan 0.000 0.277 44 P C -1.055 176.274 177.300 0.048 0.000 1.276 44 P CA -0.448 62.706 63.100 0.090 0.000 0.788 44 P CB 0.876 32.667 31.700 0.152 0.000 1.114 45 E N 0.067 120.289 120.200 0.038 0.000 2.242 45 E HA 0.416 4.763 4.350 -0.005 0.000 0.275 45 E C -2.284 174.330 176.600 0.022 0.000 1.002 45 E CA -2.461 53.954 56.400 0.025 0.000 0.841 45 E CB -0.035 29.678 29.700 0.021 0.000 1.109 45 E HN 0.239 nan 8.360 nan 0.000 0.394 46 P HA 0.149 nan 4.420 nan 0.000 0.268 46 P C 0.373 177.680 177.300 0.012 0.000 1.205 46 P CA 0.922 64.033 63.100 0.018 0.000 0.771 46 P CB 0.766 32.480 31.700 0.022 0.000 0.858 47 G N 0.679 109.482 108.800 0.006 0.000 2.268 47 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.240 47 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.240 47 G C 0.205 175.107 174.900 0.002 0.000 1.010 47 G CA -0.074 45.028 45.100 0.003 0.000 0.618 47 G HN 0.554 nan 8.290 nan 0.000 0.516 48 V N 1.779 121.696 119.914 0.006 0.000 2.811 48 V HA 0.495 4.612 4.120 -0.005 0.000 0.302 48 V C 0.920 177.014 176.094 -0.000 0.000 1.063 48 V CA 0.510 62.815 62.300 0.008 0.000 1.088 48 V CB 1.647 33.481 31.823 0.019 0.000 0.982 48 V HN 0.374 nan 8.190 nan 0.000 0.485 49 S N 2.948 118.649 115.700 0.002 0.000 2.475 49 S HA 0.502 4.969 4.470 -0.005 0.000 0.281 49 S C -0.257 174.343 174.600 -0.001 0.000 1.198 49 S CA -0.587 57.610 58.200 -0.005 0.000 1.063 49 S CB 1.300 64.499 63.200 -0.002 0.000 0.972 49 S HN 0.705 nan 8.310 nan 0.000 0.486 50 V N 2.071 121.973 119.914 -0.020 0.000 2.713 50 V HA 0.802 4.919 4.120 -0.005 0.000 0.307 50 V C -0.028 176.061 176.094 -0.008 0.000 1.052 50 V CA -0.561 61.732 62.300 -0.012 0.000 0.967 50 V CB 1.487 33.260 31.823 -0.084 0.000 1.019 50 V HN 0.703 nan 8.190 nan 0.000 0.459 51 T N 2.596 117.159 114.554 0.015 0.000 2.863 51 T HA 0.392 4.739 4.350 -0.005 0.000 0.285 51 T C -0.304 174.406 174.700 0.016 0.000 1.009 51 T CA -0.682 61.424 62.100 0.011 0.000 0.989 51 T CB 1.496 70.374 68.868 0.017 0.000 1.004 51 T HN 0.966 nan 8.240 nan 0.000 0.455 52 K N 1.387 121.789 120.400 0.004 0.000 2.453 52 K HA 0.250 4.567 4.320 -0.005 0.000 0.280 52 K C 1.301 177.911 176.600 0.016 0.000 1.045 52 K CA 1.243 57.532 56.287 0.004 0.000 1.059 52 K CB -0.499 31.997 32.500 -0.007 0.000 0.901 52 K HN 0.960 nan 8.250 nan 0.000 0.475 53 G N 3.436 112.253 108.800 0.027 0.000 2.241 53 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.244 53 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.244 53 G C -0.241 174.684 174.900 0.041 0.000 0.998 53 G CA 0.191 45.309 45.100 0.030 0.000 0.621 53 G HN 0.597 nan 8.290 nan 0.000 0.519 54 K N 0.721 121.153 120.400 0.054 0.000 2.098 54 K HA 0.556 4.873 4.320 -0.005 0.000 0.258 54 K C 0.810 177.465 176.600 0.091 0.000 0.973 54 K CA -0.175 56.146 56.287 0.057 0.000 0.898 54 K CB 1.428 33.957 32.500 0.048 0.000 1.057 54 K HN 0.275 nan 8.250 nan 0.000 0.447 55 G N 1.355 110.185 108.800 0.050 0.000 2.406 55 G HA2 0.224 4.181 3.960 -0.005 0.000 0.251 55 G HA3 0.224 4.181 3.960 -0.005 0.000 0.251 55 G C 0.171 175.112 174.900 0.068 0.000 1.271 55 G CA -0.315 44.789 45.100 0.007 0.000 0.859 55 G HN 0.701 nan 8.290 nan 0.000 0.540 56 F N 0.825 120.759 119.950 -0.027 0.000 2.740 56 F HA 0.587 5.111 4.527 -0.004 0.000 0.304 56 F C 0.818 176.597 175.800 -0.036 0.000 1.098 56 F CA -0.055 57.927 58.000 -0.030 0.000 1.258 56 F CB 0.392 39.371 39.000 -0.036 0.000 1.061 56 F HN 0.712 nan 8.300 nan 0.000 0.598 57 G N 0.274 108.679 108.800 -0.658 0.000 2.634 57 G HA2 0.704 4.661 3.960 -0.005 0.000 0.309 57 G HA3 0.704 4.661 3.960 -0.005 0.000 0.309 57 G C -2.085 172.557 174.900 -0.430 0.000 1.299 57 G CA -0.468 44.365 45.100 -0.445 0.000 0.798 57 G HN 0.578 nan 8.290 nan 0.000 0.490 58 A N -1.456 121.189 122.820 -0.291 0.000 2.606 58 A HA 0.795 5.112 4.320 -0.005 0.000 0.293 58 A C -1.612 175.876 177.584 -0.160 0.000 1.082 58 A CA -0.497 51.418 52.037 -0.202 0.000 0.685 58 A CB 1.858 20.794 19.000 -0.106 0.000 1.284 58 A HN 1.513 nan 8.150 nan 0.000 0.408 59 V N 1.325 121.172 119.914 -0.113 0.000 2.487 59 V HA 0.549 4.666 4.120 -0.005 0.000 0.298 59 V C -0.642 175.442 176.094 -0.016 0.000 1.028 59 V CA -0.405 61.850 62.300 -0.075 0.000 0.860 59 V CB 1.590 33.366 31.823 -0.077 0.000 0.991 59 V HN 0.949 nan 8.190 nan 0.000 0.427 60 E N 2.191 122.412 120.200 0.035 0.000 2.183 60 E HA 0.681 5.028 4.350 -0.005 0.000 0.271 60 E C -0.207 176.420 176.600 0.045 0.000 0.919 60 E CA -0.223 56.212 56.400 0.058 0.000 0.781 60 E CB 1.997 31.768 29.700 0.120 0.000 1.140 60 E HN 0.850 nan 8.360 nan 0.000 0.402 61 S N 0.348 116.062 115.700 0.022 0.000 2.786 61 S HA 0.319 4.786 4.470 -0.005 0.000 0.307 61 S C 1.121 175.725 174.600 0.008 0.000 1.121 61 S CA -0.299 57.908 58.200 0.012 0.000 0.975 61 S CB 0.643 63.843 63.200 -0.001 0.000 1.220 61 S HN 0.352 nan 8.310 nan 0.000 0.550 62 V N -0.616 119.298 119.914 0.000 0.000 2.759 62 V HA -0.038 4.079 4.120 -0.005 0.000 0.256 62 V C 1.708 177.796 176.094 -0.010 0.000 1.080 62 V CA 1.570 63.867 62.300 -0.006 0.000 1.101 62 V CB -1.597 30.221 31.823 -0.008 0.000 0.698 62 V HN 0.898 nan 8.190 nan 0.000 0.477 63 K N 1.612 122.006 120.400 -0.011 0.000 2.190 63 K HA 0.696 5.013 4.320 -0.005 0.000 0.202 63 K C 0.876 177.470 176.600 -0.010 0.000 1.045 63 K CA 0.902 57.181 56.287 -0.013 0.000 0.976 63 K CB 0.117 32.606 32.500 -0.017 0.000 0.849 63 K HN 0.546 nan 8.250 nan 0.000 0.468 64 A N 0.765 123.581 122.820 -0.007 0.000 2.567 64 A HA 0.547 4.864 4.320 -0.005 0.000 0.289 64 A C -1.293 176.292 177.584 0.001 0.000 1.177 64 A CA -0.735 51.300 52.037 -0.004 0.000 0.694 64 A CB 1.362 20.359 19.000 -0.005 0.000 1.292 64 A HN 0.010 nan 8.150 nan 0.000 0.425 65 T N 1.502 116.056 114.554 0.000 0.000 2.749 65 T HA 0.557 4.905 4.350 -0.005 0.000 0.287 65 T C -0.275 174.419 174.700 -0.009 0.000 0.970 65 T CA 0.048 62.148 62.100 0.000 0.000 0.980 65 T CB 0.929 69.797 68.868 0.001 0.000 0.924 65 T HN 0.689 nan 8.240 nan 0.000 0.456 66 S N 3.213 118.901 115.700 -0.020 0.000 2.669 66 S HA 0.293 4.760 4.470 -0.005 0.000 0.315 66 S C -0.844 173.718 174.600 -0.064 0.000 1.106 66 S CA -0.914 57.269 58.200 -0.028 0.000 1.107 66 S CB 0.252 63.441 63.200 -0.018 0.000 0.990 66 S HN 0.540 nan 8.310 nan 0.000 0.471 67 D N 3.105 123.465 120.400 -0.066 0.000 2.383 67 D HA 0.195 4.832 4.640 -0.005 0.000 0.252 67 D C 0.341 176.551 176.300 -0.151 0.000 1.166 67 D CA 0.052 53.981 54.000 -0.119 0.000 0.879 67 D CB 1.304 42.053 40.800 -0.085 0.000 1.164 67 D HN 0.426 nan 8.370 nan 0.000 0.462 68 V N 0.989 120.720 119.914 -0.303 0.000 2.383 68 V HA 0.395 4.512 4.120 -0.005 0.000 0.275 68 V C 0.161 176.052 176.094 -0.338 0.000 1.036 68 V CA -0.940 61.157 62.300 -0.338 0.000 0.889 68 V CB 1.115 32.650 31.823 -0.480 0.000 0.985 68 V HN 0.245 nan 8.190 nan 0.000 0.459 69 N N 3.208 121.882 118.700 -0.044 0.000 2.499 69 N HA 0.207 4.945 4.740 -0.005 0.000 0.281 69 N C 0.015 175.690 175.510 0.276 0.000 1.098 69 N CA -0.003 53.105 53.050 0.097 0.000 0.979 69 N CB 1.809 40.332 38.487 0.061 0.000 1.121 69 N HN 0.854 nan 8.380 nan 0.000 0.466 70 S N 2.736 118.655 115.700 0.366 0.000 2.488 70 S HA 0.121 4.588 4.470 -0.005 0.000 0.278 70 S C -1.114 173.520 174.600 0.057 0.000 1.259 70 S CA -1.290 57.022 58.200 0.186 0.000 1.061 70 S CB 0.544 63.772 63.200 0.046 0.000 0.910 70 S HN 0.392 nan 8.310 nan 0.000 0.491 71 P HA 0.024 nan 4.420 nan 0.000 0.222 71 P C 0.383 177.666 177.300 -0.028 0.000 1.147 71 P CA 0.911 64.001 63.100 -0.016 0.000 0.790 71 P CB -0.309 31.368 31.700 -0.037 0.000 0.780 72 I N -5.898 114.646 120.570 -0.043 0.000 3.352 72 I HA 0.509 4.676 4.170 -0.005 0.000 0.316 72 I C -0.874 175.216 176.117 -0.045 0.000 1.214 72 I CA -1.346 59.930 61.300 -0.041 0.000 0.934 72 I CB 1.894 39.868 38.000 -0.044 0.000 1.310 72 I HN -0.423 nan 8.210 nan 0.000 0.475 73 S N -0.053 115.626 115.700 -0.035 0.000 2.690 73 S HA 0.979 5.446 4.470 -0.005 0.000 0.291 73 S C -0.001 174.577 174.600 -0.037 0.000 1.138 73 S CA -0.030 58.151 58.200 -0.032 0.000 1.013 73 S CB 1.471 64.660 63.200 -0.019 0.000 1.053 73 S HN 1.299 nan 8.310 nan 0.000 0.539 74 G N 0.337 109.115 108.800 -0.037 0.000 2.341 74 G HA2 0.309 4.266 3.960 -0.005 0.000 0.293 74 G HA3 0.309 4.266 3.960 -0.005 0.000 0.293 74 G C -2.035 172.843 174.900 -0.038 0.000 1.298 74 G CA -0.841 44.238 45.100 -0.035 0.000 0.868 74 G HN 0.661 nan 8.290 nan 0.000 0.540 75 E N -0.241 119.939 120.200 -0.033 0.000 2.179 75 E HA 0.542 4.889 4.350 -0.005 0.000 0.275 75 E C -0.289 176.289 176.600 -0.037 0.000 0.945 75 E CA -0.651 55.732 56.400 -0.029 0.000 0.792 75 E CB 1.827 31.516 29.700 -0.018 0.000 1.125 75 E HN 0.349 nan 8.360 nan 0.000 0.397 76 V N 6.978 126.870 119.914 -0.035 0.000 2.479 76 V HA 0.021 4.138 4.120 -0.005 0.000 0.281 76 V C 1.230 177.317 176.094 -0.012 0.000 1.031 76 V CA 0.394 62.673 62.300 -0.034 0.000 1.038 76 V CB 0.370 32.178 31.823 -0.024 0.000 0.981 76 V HN 0.689 nan 8.190 nan 0.000 0.478 77 I N 0.198 120.763 120.570 -0.009 0.000 3.616 77 I HA 0.482 4.649 4.170 -0.005 0.000 0.296 77 I C 0.532 176.665 176.117 0.027 0.000 1.226 77 I CA 0.414 61.714 61.300 -0.000 0.000 1.394 77 I CB 0.516 38.505 38.000 -0.018 0.000 1.171 77 I HN 0.417 nan 8.210 nan 0.000 0.442 78 E N 1.342 121.575 120.200 0.055 0.000 2.367 78 E HA 0.658 5.005 4.350 -0.005 0.000 0.273 78 E C -1.439 175.310 176.600 0.248 0.000 0.903 78 E CA -0.595 55.890 56.400 0.142 0.000 0.764 78 E CB 3.808 33.582 29.700 0.124 0.000 1.252 78 E HN -0.064 nan 8.360 nan 0.000 0.446 79 V N 2.180 122.256 119.914 0.270 0.000 2.808 79 V HA 0.212 4.329 4.120 -0.005 0.000 0.308 79 V C -0.254 175.790 176.094 -0.085 0.000 1.099 79 V CA -1.030 61.346 62.300 0.126 0.000 0.920 79 V CB 2.179 34.019 31.823 0.028 0.000 1.014 79 V HN 0.514 nan 8.190 nan 0.000 0.425 80 N N 2.695 120.978 118.700 -0.695 0.000 2.549 80 N HA 0.015 4.752 4.740 -0.005 0.000 0.267 80 N C 1.406 176.650 175.510 -0.444 0.000 1.182 80 N CA 0.629 53.068 53.050 -1.018 0.000 1.019 80 N CB 1.096 38.533 38.487 -1.751 0.000 1.380 80 N HN 0.909 nan 8.380 nan 0.000 0.505 81 T N -0.922 113.498 114.554 -0.223 0.000 3.051 81 T HA -0.023 4.324 4.350 -0.005 0.000 0.269 81 T C 1.779 176.397 174.700 -0.137 0.000 1.127 81 T CA 0.837 62.854 62.100 -0.139 0.000 1.107 81 T CB -0.183 68.650 68.868 -0.059 0.000 0.898 81 T HN 0.320 nan 8.240 nan 0.000 0.517 82 G N 1.248 109.951 108.800 -0.163 0.000 2.534 82 G HA2 0.079 4.036 3.960 -0.005 0.000 0.217 82 G HA3 0.079 4.036 3.960 -0.005 0.000 0.217 82 G C 1.395 176.209 174.900 -0.143 0.000 1.128 82 G CA 0.188 45.215 45.100 -0.121 0.000 0.784 82 G HN 0.541 nan 8.290 nan 0.000 0.542 83 L N 1.316 122.410 121.223 -0.214 0.000 2.217 83 L HA -0.053 4.284 4.340 -0.005 0.000 0.211 83 L C 3.278 180.037 176.870 -0.185 0.000 1.107 83 L CA 1.502 56.218 54.840 -0.206 0.000 0.783 83 L CB -0.707 41.193 42.059 -0.266 0.000 0.919 83 L HN 0.381 nan 8.230 nan 0.000 0.442 84 T N -3.270 111.176 114.554 -0.180 0.000 2.788 84 T HA -0.098 4.249 4.350 -0.005 0.000 0.268 84 T C 1.873 176.545 174.700 -0.046 0.000 1.044 84 T CA 1.144 63.151 62.100 -0.155 0.000 1.139 84 T CB -0.659 68.146 68.868 -0.105 0.000 0.867 84 T HN 0.375 nan 8.240 nan 0.000 0.454 85 G N 1.087 109.862 108.800 -0.041 0.000 2.408 85 G HA2 0.094 4.051 3.960 -0.005 0.000 0.213 85 G HA3 0.094 4.051 3.960 -0.005 0.000 0.213 85 G C 0.842 175.738 174.900 -0.006 0.000 1.177 85 G CA -0.159 44.936 45.100 -0.008 0.000 0.802 85 G HN 0.501 nan 8.290 nan 0.000 0.533 86 K N 0.844 121.226 120.400 -0.030 0.000 2.533 86 K HA 0.287 4.604 4.320 -0.005 0.000 0.207 86 K C -1.998 174.579 176.600 -0.038 0.000 1.052 86 K CA -1.555 54.719 56.287 -0.021 0.000 1.030 86 K CB 2.311 34.800 32.500 -0.018 0.000 1.522 86 K HN -0.004 nan 8.250 nan 0.000 0.543 87 P HA -0.140 nan 4.420 nan 0.000 0.221 87 P C 1.221 178.505 177.300 -0.025 0.000 1.145 87 P CA 0.856 63.930 63.100 -0.043 0.000 0.795 87 P CB 0.336 32.038 31.700 0.004 0.000 0.775 88 G N -0.212 108.584 108.800 -0.007 0.000 2.470 88 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.220 88 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.220 88 G C 1.358 176.259 174.900 0.003 0.000 1.121 88 G CA 0.213 45.314 45.100 0.002 0.000 0.766 88 G HN 0.254 nan 8.290 nan 0.000 0.553 89 L N 0.503 121.723 121.223 -0.006 0.000 2.261 89 L HA -0.105 4.232 4.340 -0.005 0.000 0.216 89 L C 2.604 179.485 176.870 0.018 0.000 1.114 89 L CA 0.304 55.148 54.840 0.007 0.000 0.777 89 L CB -0.385 41.668 42.059 -0.010 0.000 0.910 89 L HN 0.174 nan 8.230 nan 0.000 0.440 90 I N 0.110 120.680 120.570 0.000 0.000 2.202 90 I HA -0.247 3.920 4.170 -0.005 0.000 0.242 90 I C 1.973 178.103 176.117 0.022 0.000 1.091 90 I CA 1.691 62.996 61.300 0.009 0.000 1.368 90 I CB -1.197 36.794 38.000 -0.016 0.000 1.058 90 I HN 0.359 nan 8.210 nan 0.000 0.410 91 N N 0.691 119.401 118.700 0.018 0.000 2.171 91 N HA -0.148 4.590 4.740 -0.005 0.000 0.184 91 N C 1.979 177.512 175.510 0.038 0.000 1.021 91 N CA 1.665 54.730 53.050 0.025 0.000 0.854 91 N CB -0.084 38.414 38.487 0.018 0.000 0.994 91 N HN 0.354 nan 8.380 nan 0.000 0.426 92 S N -1.367 114.357 115.700 0.040 0.000 2.425 92 S HA 0.080 4.547 4.470 -0.005 0.000 0.225 92 S C 1.118 175.760 174.600 0.070 0.000 1.024 92 S CA 0.375 58.605 58.200 0.050 0.000 0.951 92 S CB 0.216 63.441 63.200 0.041 0.000 0.796 92 S HN 0.067 nan 8.310 nan 0.000 0.498 93 S N 2.115 117.861 115.700 0.077 0.000 2.407 93 S HA 0.398 4.866 4.470 -0.005 0.000 0.166 93 S C -2.027 172.649 174.600 0.126 0.000 1.445 93 S CA -1.188 57.078 58.200 0.109 0.000 1.260 93 S CB 1.082 64.347 63.200 0.108 0.000 1.401 93 S HN 0.275 nan 8.310 nan 0.000 0.379 94 P HA -0.136 nan 4.420 nan 0.000 0.216 94 P C 0.640 178.027 177.300 0.146 0.000 1.150 94 P CA 1.300 64.424 63.100 0.040 0.000 0.837 94 P CB -0.089 31.519 31.700 -0.153 0.000 0.786 95 Y N -0.693 119.707 120.300 0.167 0.000 2.503 95 Y HA 0.056 4.603 4.550 -0.004 0.000 0.278 95 Y C 2.563 178.415 175.900 -0.081 0.000 1.111 95 Y CA 0.288 58.298 58.100 -0.150 0.000 1.270 95 Y CB -0.042 38.209 38.460 -0.350 0.000 1.063 95 Y HN -0.070 nan 8.280 nan 0.000 0.548 96 E N -0.118 120.215 120.200 0.221 0.000 2.225 96 E HA -0.017 4.331 4.350 -0.005 0.000 0.202 96 E C 1.106 177.906 176.600 0.334 0.000 0.987 96 E CA 0.608 57.130 56.400 0.202 0.000 1.010 96 E CB -0.478 29.302 29.700 0.134 0.000 1.464 96 E HN 0.277 nan 8.360 nan 0.000 0.508 97 D N 0.786 121.345 120.400 0.265 0.000 2.317 97 D HA -0.009 4.628 4.640 -0.005 0.000 0.211 97 D C 1.433 177.839 176.300 0.176 0.000 0.966 97 D CA 0.667 54.824 54.000 0.261 0.000 0.876 97 D CB -0.096 40.792 40.800 0.147 0.000 0.927 97 D HN 0.218 nan 8.370 nan 0.000 0.519 98 G N 1.215 110.136 108.800 0.202 0.000 3.210 98 G HA2 -0.044 3.913 3.960 -0.005 0.000 0.220 98 G HA3 -0.044 3.913 3.960 -0.005 0.000 0.220 98 G C 0.588 175.600 174.900 0.186 0.000 1.200 98 G CA -0.616 44.558 45.100 0.123 0.000 0.834 98 G HN 0.204 nan 8.290 nan 0.000 0.524 99 W N -0.095 121.324 121.300 0.198 0.000 2.210 99 W HA 0.358 5.016 4.660 -0.003 0.000 0.330 99 W C 0.253 176.796 176.519 0.040 0.000 1.334 99 W CA -0.878 56.574 57.345 0.180 0.000 1.227 99 W CB 0.417 30.017 29.460 0.235 0.000 1.178 99 W HN 0.023 nan 8.180 nan 0.000 0.560 100 M N 3.620 123.282 119.600 0.104 0.000 2.553 100 M HA 0.166 4.643 4.480 -0.005 0.000 0.255 100 M C 0.767 177.109 176.300 0.069 0.000 1.181 100 M CA 1.125 56.396 55.300 -0.049 0.000 1.210 100 M CB 0.047 32.688 32.600 0.069 0.000 1.280 100 M HN 0.476 nan 8.290 nan 0.000 0.495 101 I N -2.424 118.300 120.570 0.257 0.000 3.174 101 I HA 0.533 4.701 4.170 -0.005 0.000 0.313 101 I C -1.457 174.793 176.117 0.221 0.000 1.155 101 I CA -1.119 60.341 61.300 0.266 0.000 0.977 101 I CB 2.375 40.327 38.000 -0.080 0.000 1.248 101 I HN -0.066 nan 8.210 nan 0.000 0.453 102 K N 2.836 123.309 120.400 0.122 0.000 2.463 102 K HA 0.673 4.991 4.320 -0.005 0.000 0.255 102 K C -1.530 175.037 176.600 -0.055 0.000 0.942 102 K CA -0.539 55.722 56.287 -0.044 0.000 0.814 102 K CB 2.494 34.906 32.500 -0.148 0.000 1.122 102 K HN 0.412 nan 8.250 nan 0.000 0.425 103 I N 1.788 122.310 120.570 -0.080 0.000 2.846 103 I HA 0.256 4.423 4.170 -0.005 0.000 0.307 103 I C -0.554 175.530 176.117 -0.055 0.000 1.053 103 I CA -0.720 60.535 61.300 -0.075 0.000 1.050 103 I CB 1.898 39.834 38.000 -0.107 0.000 1.239 103 I HN 0.306 nan 8.210 nan 0.000 0.439 104 K N 5.034 125.408 120.400 -0.043 0.000 2.266 104 K HA 0.371 4.688 4.320 -0.005 0.000 0.274 104 K C -2.430 174.161 176.600 -0.016 0.000 1.090 104 K CA -1.541 54.728 56.287 -0.030 0.000 0.925 104 K CB 0.603 33.087 32.500 -0.027 0.000 1.225 104 K HN 0.190 nan 8.250 nan 0.000 0.458 105 P HA -0.077 nan 4.420 nan 0.000 0.258 105 P C 0.489 177.796 177.300 0.011 0.000 1.187 105 P CA 0.377 63.489 63.100 0.020 0.000 0.767 105 P CB 0.655 32.405 31.700 0.082 0.000 0.770 106 T N -1.356 113.196 114.554 -0.004 0.000 3.054 106 T HA 0.052 4.399 4.350 -0.005 0.000 0.259 106 T C 0.585 175.282 174.700 -0.005 0.000 1.092 106 T CA 0.381 62.478 62.100 -0.005 0.000 1.121 106 T CB -0.007 68.855 68.868 -0.009 0.000 0.912 106 T HN 0.228 nan 8.240 nan 0.000 0.489 107 S N 2.432 118.127 115.700 -0.009 0.000 2.317 107 S HA 0.320 4.787 4.470 -0.005 0.000 0.144 107 S C -1.970 172.616 174.600 -0.024 0.000 1.660 107 S CA -1.000 57.192 58.200 -0.014 0.000 1.273 107 S CB 1.684 64.874 63.200 -0.016 0.000 1.330 107 S HN 0.205 nan 8.310 nan 0.000 0.395 108 P HA -0.236 nan 4.420 nan 0.000 0.217 108 P C 0.841 178.084 177.300 -0.096 0.000 1.158 108 P CA 1.879 64.945 63.100 -0.055 0.000 0.887 108 P CB -0.169 31.517 31.700 -0.022 0.000 0.792 109 D N -0.064 120.297 120.400 -0.065 0.000 2.389 109 D HA -0.179 4.459 4.640 -0.005 0.000 0.221 109 D C 1.538 177.802 176.300 -0.059 0.000 0.974 109 D CA 0.769 54.731 54.000 -0.063 0.000 0.923 109 D CB -1.136 39.640 40.800 -0.040 0.000 0.892 109 D HN 0.337 nan 8.370 nan 0.000 0.518 110 E N -0.108 120.059 120.200 -0.056 0.000 2.333 110 E HA -0.081 4.266 4.350 -0.005 0.000 0.198 110 E C 1.762 178.327 176.600 -0.057 0.000 1.007 110 E CA 0.318 56.690 56.400 -0.047 0.000 0.845 110 E CB -0.147 29.529 29.700 -0.040 0.000 0.766 110 E HN 0.435 nan 8.360 nan 0.000 0.507 111 L N 1.004 122.176 121.223 -0.086 0.000 2.362 111 L HA -0.146 4.191 4.340 -0.005 0.000 0.219 111 L C 2.130 178.959 176.870 -0.067 0.000 1.134 111 L CA 0.555 55.337 54.840 -0.097 0.000 0.807 111 L CB -0.203 41.749 42.059 -0.177 0.000 0.927 111 L HN 0.041 nan 8.230 nan 0.000 0.447 112 E N -0.177 119.989 120.200 -0.058 0.000 2.106 112 E HA -0.112 4.235 4.350 -0.005 0.000 0.192 112 E C 2.294 178.879 176.600 -0.025 0.000 0.984 112 E CA 1.101 57.478 56.400 -0.038 0.000 0.806 112 E CB -0.181 29.499 29.700 -0.034 0.000 0.750 112 E HN 0.360 nan 8.360 nan 0.000 0.458 113 S N 0.731 116.414 115.700 -0.027 0.000 2.507 113 S HA 0.002 4.469 4.470 -0.005 0.000 0.235 113 S C 1.087 175.675 174.600 -0.020 0.000 0.988 113 S CA 0.221 58.408 58.200 -0.022 0.000 0.944 113 S CB -0.083 63.103 63.200 -0.024 0.000 0.762 113 S HN 0.132 nan 8.310 nan 0.000 0.526 114 L N 2.166 123.378 121.223 -0.018 0.000 2.349 114 L HA 0.315 4.652 4.340 -0.005 0.000 0.275 114 L C 0.129 177.016 176.870 0.028 0.000 1.115 114 L CA -0.520 54.319 54.840 -0.003 0.000 0.820 114 L CB 0.503 42.556 42.059 -0.010 0.000 1.135 114 L HN 0.110 nan 8.230 nan 0.000 0.445 115 L N 1.687 122.944 121.223 0.056 0.000 2.472 115 L HA 0.358 4.695 4.340 -0.005 0.000 0.260 115 L C 0.975 177.953 176.870 0.181 0.000 1.209 115 L CA -0.118 54.780 54.840 0.096 0.000 0.817 115 L CB 0.180 42.296 42.059 0.095 0.000 1.106 115 L HN 0.690 nan 8.230 nan 0.000 0.479 116 G N -0.729 108.167 108.800 0.161 0.000 2.753 116 G HA2 0.495 4.452 3.960 -0.005 0.000 0.285 116 G HA3 0.495 4.452 3.960 -0.005 0.000 0.285 116 G C 0.642 175.650 174.900 0.181 0.000 1.344 116 G CA -0.001 45.216 45.100 0.195 0.000 1.050 116 G HN 0.754 nan 8.290 nan 0.000 0.532 117 A N -0.279 122.629 122.820 0.146 0.000 1.858 117 A HA -0.021 4.296 4.320 -0.005 0.000 0.216 117 A C 2.356 179.942 177.584 0.004 0.000 1.190 117 A CA 1.843 53.886 52.037 0.011 0.000 0.617 117 A CB -0.400 18.631 19.000 0.052 0.000 0.827 117 A HN 0.437 nan 8.150 nan 0.000 0.443 118 K N 0.128 120.546 120.400 0.030 0.000 2.057 118 K HA -0.143 4.174 4.320 -0.005 0.000 0.207 118 K C 1.793 178.410 176.600 0.028 0.000 1.049 118 K CA 1.673 57.973 56.287 0.021 0.000 0.931 118 K CB -0.558 31.955 32.500 0.022 0.000 0.714 118 K HN 0.722 nan 8.250 nan 0.000 0.440 119 E N -0.068 120.162 120.200 0.050 0.000 2.051 119 E HA -0.209 4.138 4.350 -0.005 0.000 0.192 119 E C 2.019 178.671 176.600 0.086 0.000 0.991 119 E CA 1.178 57.615 56.400 0.062 0.000 0.799 119 E CB -0.305 29.435 29.700 0.066 0.000 0.748 119 E HN 0.282 nan 8.360 nan 0.000 0.449 120 Y N 1.790 122.045 120.300 -0.074 0.000 2.200 120 Y HA -0.211 4.336 4.550 -0.005 0.000 0.290 120 Y C 2.353 178.226 175.900 -0.045 0.000 1.137 120 Y CA 1.816 59.850 58.100 -0.110 0.000 1.163 120 Y CB -0.425 37.771 38.460 -0.440 0.000 0.988 120 Y HN -0.070 nan 8.280 nan 0.000 0.518 121 T N 0.744 115.242 114.554 -0.095 0.000 2.684 121 T HA -0.233 4.114 4.350 -0.005 0.000 0.267 121 T C 1.916 176.531 174.700 -0.142 0.000 1.036 121 T CA 1.832 63.846 62.100 -0.143 0.000 1.148 121 T CB -0.308 68.532 68.868 -0.047 0.000 0.863 121 T HN 0.309 nan 8.240 nan 0.000 0.436 122 K N 0.165 120.526 120.400 -0.065 0.000 2.057 122 K HA -0.127 4.190 4.320 -0.005 0.000 0.207 122 K C 2.134 178.690 176.600 -0.074 0.000 1.049 122 K CA 1.233 57.491 56.287 -0.048 0.000 0.931 122 K CB -0.353 32.147 32.500 -0.000 0.000 0.714 122 K HN 0.317 nan 8.250 nan 0.000 0.440 123 F N 1.720 121.547 119.950 -0.205 0.000 2.069 123 F HA -0.274 4.250 4.527 -0.005 0.000 0.298 123 F C 2.206 177.818 175.800 -0.314 0.000 1.113 123 F CA 1.669 59.529 58.000 -0.234 0.000 1.214 123 F CB -0.722 38.125 39.000 -0.256 0.000 0.978 123 F HN 0.099 nan 8.300 nan 0.000 0.474 124 C N 0.744 119.706 119.300 -0.562 0.000 2.411 124 C HA -0.165 4.292 4.460 -0.005 0.000 0.279 124 C C 2.657 177.383 174.990 -0.439 0.000 1.288 124 C CA 1.305 59.906 59.018 -0.694 0.000 1.764 124 C CB -1.340 25.919 27.740 -0.803 0.000 1.974 124 C HN 0.560 nan 8.230 nan 0.000 0.498 125 E N 0.427 120.450 120.200 -0.295 0.000 2.047 125 E HA -0.152 4.196 4.350 -0.005 0.000 0.191 125 E C 2.232 178.728 176.600 -0.174 0.000 0.987 125 E CA 0.838 57.137 56.400 -0.169 0.000 0.799 125 E CB -0.143 29.493 29.700 -0.108 0.000 0.752 125 E HN 0.625 nan 8.360 nan 0.000 0.449 126 E N 0.829 120.890 120.200 -0.231 0.000 2.077 126 E HA -0.227 4.120 4.350 -0.005 0.000 0.193 126 E C 1.972 178.436 176.600 -0.227 0.000 0.989 126 E CA 0.938 57.218 56.400 -0.201 0.000 0.800 126 E CB -0.142 29.436 29.700 -0.203 0.000 0.746 126 E HN 0.346 nan 8.360 nan 0.000 0.452 127 E N 0.552 120.518 120.200 -0.391 0.000 2.106 127 E HA -0.165 4.182 4.350 -0.005 0.000 0.192 127 E C 1.466 177.997 176.600 -0.115 0.000 0.984 127 E CA 0.970 57.188 56.400 -0.304 0.000 0.806 127 E CB 0.200 29.607 29.700 -0.487 0.000 0.750 127 E HN 0.111 nan 8.360 nan 0.000 0.458 128 D N -0.091 120.256 120.400 -0.088 0.000 2.183 128 D HA -0.090 4.547 4.640 -0.005 0.000 0.203 128 D C 1.652 177.976 176.300 0.041 0.000 0.969 128 D CA 1.062 55.084 54.000 0.035 0.000 0.842 128 D CB -0.071 40.772 40.800 0.072 0.000 0.957 128 D HN 0.235 nan 8.370 nan 0.000 0.484 129 A N 0.829 123.646 122.820 -0.005 0.000 2.066 129 A HA 0.138 4.455 4.320 -0.005 0.000 0.218 129 A C 1.959 179.558 177.584 0.024 0.000 1.157 129 A CA 1.038 53.079 52.037 0.006 0.000 0.670 129 A CB -0.229 18.758 19.000 -0.022 0.000 0.804 129 A HN 0.158 nan 8.150 nan 0.000 0.453 130 A N -1.032 121.804 122.820 0.027 0.000 2.324 130 A HA 0.403 4.720 4.320 -0.005 0.000 0.240 130 A C 0.370 178.036 177.584 0.137 0.000 1.347 130 A CA 0.449 52.515 52.037 0.049 0.000 1.036 130 A CB -0.676 18.342 19.000 0.030 0.000 0.917 130 A HN 0.678 nan 8.150 nan 0.000 0.519 131 H N 0.000 119.066 119.070 -0.007 0.000 2.539 131 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 131 H CA 0.000 56.048 56.048 0.000 0.000 1.023 131 H CB 0.000 29.768 29.762 0.009 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496