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 1e67_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF 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 0.000 177.546 177.584 -0.063 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 2 E N -2.273 117.922 120.200 -0.007 0.000 4.153 2 E HA -0.330 4.021 4.350 0.001 0.000 0.193 2 E C 0.791 177.436 176.600 0.075 0.000 1.249 2 E CA 2.242 58.662 56.400 0.033 0.000 2.292 2 E CB -1.690 28.012 29.700 0.004 0.000 1.844 2 E HN 1.129 nan 8.360 nan 0.000 0.356 3 c N 1.855 120.436 118.600 -0.032 0.000 2.589 3 c HA 0.478 5.049 4.570 0.001 0.000 0.307 3 c C 0.289 174.027 174.090 -0.586 0.000 1.328 3 c CA 0.113 56.395 56.329 -0.078 0.000 1.742 3 c CB -1.229 41.247 42.510 -0.057 0.000 2.037 3 c HN 0.419 nan 8.230 nan 0.000 0.592 4 S N -0.957 114.366 115.700 -0.628 0.000 2.579 4 S HA 0.781 5.251 4.470 0.001 0.000 0.272 4 S C -1.368 172.871 174.600 -0.602 0.000 1.141 4 S CA -0.594 57.072 58.200 -0.891 0.000 0.843 4 S CB 1.876 64.761 63.200 -0.525 0.000 1.122 4 S HN 0.061 nan 8.310 nan 0.000 0.468 5 V N 0.973 120.544 119.914 -0.571 0.000 2.841 5 V HA 0.564 4.684 4.120 0.001 0.000 0.310 5 V C -1.915 173.990 176.094 -0.314 0.000 1.090 5 V CA -0.618 61.504 62.300 -0.296 0.000 0.930 5 V CB 2.094 33.840 31.823 -0.128 0.000 1.014 5 V HN 1.045 nan 8.190 nan 0.000 0.425 6 D N 5.430 125.698 120.400 -0.219 0.000 2.193 6 D HA 0.527 5.168 4.640 0.001 0.000 0.244 6 D C -0.483 175.710 176.300 -0.179 0.000 1.064 6 D CA 0.292 54.175 54.000 -0.195 0.000 0.845 6 D CB 2.304 43.026 40.800 -0.130 0.000 1.148 6 D HN 0.584 nan 8.370 nan 0.000 0.464 7 I N 1.217 121.666 120.570 -0.201 0.000 2.608 7 I HA 0.268 4.439 4.170 0.001 0.000 0.295 7 I C -1.337 174.752 176.117 -0.047 0.000 1.049 7 I CA -0.623 60.572 61.300 -0.175 0.000 1.063 7 I CB 1.634 39.404 38.000 -0.384 0.000 1.248 7 I HN 0.280 nan 8.210 nan 0.000 0.424 8 Q N 5.612 125.441 119.800 0.048 0.000 2.397 8 Q HA 0.719 5.060 4.340 0.001 0.000 0.275 8 Q C -1.148 174.979 176.000 0.211 0.000 1.090 8 Q CA -1.088 54.786 55.803 0.119 0.000 0.809 8 Q CB 2.380 31.167 28.738 0.081 0.000 1.362 8 Q HN 0.737 nan 8.270 nan 0.000 0.431 9 G N 1.735 110.614 108.800 0.131 0.000 2.470 9 G HA2 0.488 4.449 3.960 0.001 0.000 0.320 9 G HA3 0.488 4.449 3.960 0.001 0.000 0.320 9 G C -0.851 173.897 174.900 -0.254 0.000 1.245 9 G CA -0.536 44.440 45.100 -0.207 0.000 0.935 9 G HN 0.742 nan 8.290 nan 0.000 0.476 10 N N 0.270 118.854 118.700 -0.193 0.000 2.879 10 N HA 0.318 5.058 4.740 0.001 0.000 0.329 10 N C 0.070 175.617 175.510 0.062 0.000 1.337 10 N CA -0.910 52.135 53.050 -0.010 0.000 0.844 10 N CB 0.855 39.354 38.487 0.019 0.000 1.236 10 N HN 0.136 nan 8.380 nan 0.000 0.601 11 D N -1.123 119.350 120.400 0.121 0.000 2.363 11 D HA -0.021 4.620 4.640 0.001 0.000 0.220 11 D C 0.016 176.329 176.300 0.021 0.000 0.994 11 D CA 0.864 54.929 54.000 0.108 0.000 0.890 11 D CB -0.042 40.817 40.800 0.098 0.000 0.906 11 D HN 0.537 nan 8.370 nan 0.000 0.530 12 Q N -0.175 119.617 119.800 -0.014 0.000 2.268 12 Q HA 0.281 4.621 4.340 0.001 0.000 0.289 12 Q C 0.170 176.106 176.000 -0.107 0.000 0.893 12 Q CA -0.268 55.509 55.803 -0.044 0.000 1.057 12 Q CB 0.164 28.886 28.738 -0.027 0.000 1.173 12 Q HN 0.072 nan 8.270 nan 0.000 0.449 13 M N 0.541 120.040 119.600 -0.168 0.000 2.302 13 M HA -0.317 4.163 4.480 0.001 0.000 0.200 13 M C -1.387 174.713 176.300 -0.334 0.000 0.366 13 M CA 0.995 56.096 55.300 -0.332 0.000 0.440 13 M CB -0.525 31.883 32.600 -0.319 0.000 1.475 13 M HN 0.288 nan 8.290 nan 0.000 0.905 14 Q N -0.295 119.317 119.800 -0.314 0.000 2.345 14 Q HA 0.557 4.897 4.340 0.001 0.000 0.275 14 Q C -1.211 174.653 176.000 -0.226 0.000 1.063 14 Q CA -0.810 54.847 55.803 -0.244 0.000 0.819 14 Q CB 1.742 30.426 28.738 -0.090 0.000 1.356 14 Q HN 0.238 nan 8.270 nan 0.000 0.418 15 F N 2.167 122.073 119.950 -0.074 0.000 2.375 15 F HA 0.119 4.646 4.527 0.000 0.000 0.333 15 F C 1.613 177.433 175.800 0.033 0.000 1.104 15 F CA -0.884 57.117 58.000 0.000 0.000 1.149 15 F CB 0.672 39.764 39.000 0.154 0.000 1.190 15 F HN 0.586 nan 8.300 nan 0.000 0.533 16 N N -0.186 118.669 118.700 0.258 0.000 2.512 16 N HA -0.096 4.645 4.740 0.001 0.000 0.183 16 N C 0.266 175.863 175.510 0.145 0.000 1.073 16 N CA 0.567 53.705 53.050 0.145 0.000 0.911 16 N CB 0.027 38.568 38.487 0.090 0.000 0.964 16 N HN 0.526 nan 8.380 nan 0.000 0.447 17 T N -0.819 113.856 114.554 0.202 0.000 2.900 17 T HA 0.448 4.798 4.350 0.001 0.000 0.303 17 T C -1.204 173.714 174.700 0.363 0.000 1.142 17 T CA -0.770 61.456 62.100 0.209 0.000 1.007 17 T CB 1.019 69.971 68.868 0.140 0.000 1.156 17 T HN 0.117 nan 8.240 nan 0.000 0.490 18 N N 1.125 120.013 118.700 0.313 0.000 2.299 18 N HA 0.586 5.326 4.740 0.001 0.000 0.246 18 N C -0.962 174.702 175.510 0.258 0.000 1.254 18 N CA -0.328 52.889 53.050 0.278 0.000 0.879 18 N CB 1.550 40.111 38.487 0.122 0.000 1.214 18 N HN 0.724 nan 8.380 nan 0.000 0.510 19 A N 0.717 123.772 122.820 0.392 0.000 2.512 19 A HA 0.617 4.937 4.320 0.001 0.000 0.294 19 A C -1.536 176.238 177.584 0.316 0.000 1.054 19 A CA -0.437 51.796 52.037 0.326 0.000 0.756 19 A CB 0.900 20.003 19.000 0.172 0.000 1.293 19 A HN 0.115 nan 8.150 nan 0.000 0.395 20 I N 1.387 122.153 120.570 0.327 0.000 2.608 20 I HA 0.528 4.698 4.170 0.001 0.000 0.295 20 I C -0.315 175.867 176.117 0.107 0.000 1.049 20 I CA -0.518 60.886 61.300 0.173 0.000 1.063 20 I CB 2.809 40.881 38.000 0.120 0.000 1.248 20 I HN 0.577 nan 8.210 nan 0.000 0.424 21 T N 4.836 119.414 114.554 0.040 0.000 2.792 21 T HA 0.472 4.822 4.350 0.001 0.000 0.280 21 T C -0.491 174.140 174.700 -0.115 0.000 0.990 21 T CA -0.438 61.659 62.100 -0.004 0.000 0.960 21 T CB 1.856 70.740 68.868 0.027 0.000 0.939 21 T HN 0.161 nan 8.240 nan 0.000 0.439 22 V N 3.579 123.374 119.914 -0.198 0.000 2.370 22 V HA 0.285 4.405 4.120 0.001 0.000 0.283 22 V C 0.059 176.081 176.094 -0.120 0.000 1.023 22 V CA -0.889 61.195 62.300 -0.361 0.000 0.857 22 V CB 1.562 33.057 31.823 -0.546 0.000 0.985 22 V HN 0.822 nan 8.190 nan 0.000 0.443 23 D N 3.766 124.140 120.400 -0.044 0.000 2.390 23 D HA 0.113 4.754 4.640 0.001 0.000 0.249 23 D C 1.113 177.413 176.300 -0.000 0.000 1.144 23 D CA 0.108 54.108 54.000 -0.001 0.000 0.880 23 D CB 1.206 42.021 40.800 0.025 0.000 1.182 23 D HN 0.449 nan 8.370 nan 0.000 0.451 24 K N 1.051 121.455 120.400 0.006 0.000 2.360 24 K HA -0.104 4.216 4.320 0.001 0.000 0.201 24 K C 1.568 178.176 176.600 0.014 0.000 1.046 24 K CA 1.117 57.412 56.287 0.012 0.000 0.940 24 K CB 0.074 32.585 32.500 0.018 0.000 0.748 24 K HN 0.437 nan 8.250 nan 0.000 0.465 25 S N -0.427 115.281 115.700 0.014 0.000 2.562 25 S HA 0.021 4.491 4.470 0.001 0.000 0.221 25 S C 0.774 175.380 174.600 0.011 0.000 0.975 25 S CA -0.331 57.876 58.200 0.012 0.000 0.918 25 S CB -0.343 62.863 63.200 0.010 0.000 0.772 25 S HN 0.119 nan 8.310 nan 0.000 0.531 26 c N 2.846 121.458 118.600 0.019 0.000 2.585 26 c HA 0.363 4.934 4.570 0.001 0.000 0.406 26 c C 1.718 175.813 174.090 0.009 0.000 1.312 26 c CA -0.599 55.743 56.329 0.022 0.000 1.924 26 c CB 0.380 42.931 42.510 0.069 0.000 2.578 26 c HN 0.556 nan 8.230 nan 0.000 0.580 27 K N 0.886 121.284 120.400 -0.004 0.000 2.098 27 K HA 0.007 4.327 4.320 0.001 0.000 0.203 27 K C 0.682 177.271 176.600 -0.019 0.000 1.051 27 K CA 1.037 57.320 56.287 -0.007 0.000 0.957 27 K CB 0.142 32.635 32.500 -0.012 0.000 0.738 27 K HN 0.712 nan 8.250 nan 0.000 0.447 28 Q N -0.806 118.964 119.800 -0.050 0.000 2.416 28 Q HA 0.430 4.770 4.340 0.001 0.000 0.279 28 Q C -1.556 174.349 176.000 -0.157 0.000 1.101 28 Q CA -0.863 54.875 55.803 -0.109 0.000 0.830 28 Q CB 2.227 30.895 28.738 -0.116 0.000 1.402 28 Q HN -0.042 nan 8.270 nan 0.000 0.445 29 F N 0.064 119.647 119.950 -0.612 0.000 2.561 29 F HA 0.424 4.951 4.527 0.000 0.000 0.313 29 F C -1.114 174.258 175.800 -0.714 0.000 1.126 29 F CA -0.250 57.337 58.000 -0.689 0.000 0.918 29 F CB 2.173 40.639 39.000 -0.888 0.000 1.199 29 F HN 0.319 nan 8.300 nan 0.000 0.444 30 T N 5.356 119.323 114.554 -0.978 0.000 2.797 30 T HA 0.609 4.960 4.350 0.001 0.000 0.279 30 T C -1.093 173.145 174.700 -0.771 0.000 0.991 30 T CA -0.527 61.171 62.100 -0.671 0.000 0.979 30 T CB 1.503 70.087 68.868 -0.473 0.000 0.943 30 T HN 0.332 nan 8.240 nan 0.000 0.444 31 V N 4.862 124.445 119.914 -0.552 0.000 2.417 31 V HA 0.446 4.566 4.120 0.001 0.000 0.291 31 V C -0.317 175.507 176.094 -0.450 0.000 1.024 31 V CA -1.037 60.883 62.300 -0.634 0.000 0.861 31 V CB 1.574 32.757 31.823 -1.067 0.000 0.985 31 V HN 0.773 nan 8.190 nan 0.000 0.436 32 N N 4.276 122.749 118.700 -0.379 0.000 2.446 32 N HA 0.499 5.239 4.740 0.001 0.000 0.265 32 N C -1.025 174.366 175.510 -0.197 0.000 0.975 32 N CA -0.408 52.500 53.050 -0.236 0.000 0.928 32 N CB 2.463 40.834 38.487 -0.192 0.000 1.160 32 N HN 0.521 nan 8.380 nan 0.000 0.495 33 L N 2.139 123.294 121.223 -0.114 0.000 2.307 33 L HA 0.535 4.875 4.340 0.001 0.000 0.284 33 L C -0.078 176.817 176.870 0.043 0.000 1.023 33 L CA -0.281 54.542 54.840 -0.030 0.000 0.810 33 L CB 1.236 43.327 42.059 0.054 0.000 1.231 33 L HN 0.547 nan 8.230 nan 0.000 0.423 34 S N 2.483 118.229 115.700 0.077 0.000 2.599 34 S HA 0.548 5.018 4.470 0.001 0.000 0.294 34 S C -0.882 173.846 174.600 0.214 0.000 1.094 34 S CA -0.670 57.600 58.200 0.116 0.000 0.931 34 S CB 1.518 64.760 63.200 0.070 0.000 1.093 34 S HN 0.740 nan 8.310 nan 0.000 0.488 35 H N 2.477 121.614 119.070 0.112 0.000 2.675 35 H HA 0.477 5.033 4.556 0.001 0.000 0.258 35 H C -2.862 172.520 175.328 0.091 0.000 1.271 35 H CA -2.189 53.947 56.048 0.147 0.000 1.462 35 H CB 0.779 30.637 29.762 0.161 0.000 1.467 35 H HN 0.463 nan 8.280 nan 0.000 0.501 36 P HA 0.265 nan 4.420 nan 0.000 0.267 36 P C 0.586 178.041 177.300 0.258 0.000 1.201 36 P CA 1.049 64.268 63.100 0.198 0.000 0.775 36 P CB 1.202 32.980 31.700 0.130 0.000 0.854 37 G N 1.703 110.579 108.800 0.126 0.000 2.318 37 G HA2 -0.129 3.832 3.960 0.001 0.000 0.367 37 G HA3 -0.129 3.832 3.960 0.001 0.000 0.367 37 G C -0.061 174.847 174.900 0.012 0.000 1.260 37 G CA -0.208 44.950 45.100 0.096 0.000 1.055 37 G HN 0.490 nan 8.290 nan 0.000 0.484 38 N N -0.858 117.835 118.700 -0.013 0.000 2.104 38 N HA 0.149 4.889 4.740 0.001 0.000 0.227 38 N C 0.586 176.054 175.510 -0.069 0.000 1.321 38 N CA -0.027 52.999 53.050 -0.040 0.000 0.877 38 N CB 0.886 39.365 38.487 -0.012 0.000 1.117 38 N HN 0.444 nan 8.380 nan 0.000 0.486 39 L N 3.741 124.921 121.223 -0.072 0.000 2.397 39 L HA 0.314 4.655 4.340 0.001 0.000 0.271 39 L C -1.913 174.865 176.870 -0.153 0.000 1.148 39 L CA -1.289 53.507 54.840 -0.073 0.000 0.825 39 L CB 0.599 42.646 42.059 -0.021 0.000 1.117 39 L HN -0.126 nan 8.230 nan 0.000 0.456 40 P HA 0.091 nan 4.420 nan 0.000 0.278 40 P C -0.041 177.210 177.300 -0.080 0.000 1.266 40 P CA -0.669 62.377 63.100 -0.090 0.000 0.807 40 P CB 1.186 32.867 31.700 -0.033 0.000 1.094 41 K N 1.532 121.905 120.400 -0.045 0.000 2.074 41 K HA -0.238 4.082 4.320 0.001 0.000 0.209 41 K C 1.666 178.339 176.600 0.121 0.000 1.048 41 K CA 2.545 58.841 56.287 0.015 0.000 0.926 41 K CB -0.531 32.009 32.500 0.067 0.000 0.713 41 K HN 0.543 nan 8.250 nan 0.000 0.444 42 N N -0.871 117.928 118.700 0.164 0.000 2.512 42 N HA -0.101 4.640 4.740 0.001 0.000 0.183 42 N C 1.186 176.906 175.510 0.350 0.000 1.073 42 N CA 0.949 54.177 53.050 0.296 0.000 0.911 42 N CB 0.259 38.852 38.487 0.176 0.000 0.964 42 N HN -0.010 nan 8.380 nan 0.000 0.447 43 V N -0.956 119.050 119.914 0.154 0.000 2.922 43 V HA 0.249 4.369 4.120 0.001 0.000 0.242 43 V C 0.788 176.829 176.094 -0.089 0.000 1.094 43 V CA 0.821 63.195 62.300 0.124 0.000 1.106 43 V CB -0.046 31.809 31.823 0.054 0.000 0.799 43 V HN 0.424 nan 8.190 nan 0.000 0.474 44 M N 0.813 120.201 119.600 -0.353 0.000 4.145 44 M HA 0.524 5.004 4.480 0.001 0.000 0.493 44 M C 0.117 176.000 176.300 -0.696 0.000 1.957 44 M CA -0.348 54.655 55.300 -0.495 0.000 0.584 44 M CB 0.286 32.807 32.600 -0.131 0.000 1.446 44 M HN 0.131 nan 8.290 nan 0.000 0.557 45 G N 0.526 108.707 108.800 -1.031 0.000 2.527 45 G HA2 0.469 4.430 3.960 0.001 0.000 0.248 45 G HA3 0.469 4.430 3.960 0.001 0.000 0.248 45 G C -0.954 173.702 174.900 -0.407 0.000 1.231 45 G CA -0.091 44.745 45.100 -0.442 0.000 0.838 45 G HN 0.619 nan 8.290 nan 0.000 0.570 46 H N 0.315 119.482 119.070 0.162 0.000 2.771 46 H HA 0.344 4.900 4.556 0.001 0.000 0.361 46 H C -0.313 175.183 175.328 0.280 0.000 1.108 46 H CA -0.849 55.309 56.048 0.184 0.000 1.201 46 H CB 2.228 32.040 29.762 0.084 0.000 1.681 46 H HN 0.686 nan 8.280 nan 0.000 0.534 47 N N 0.463 119.440 118.700 0.462 0.000 2.577 47 N HA 0.242 4.983 4.740 0.001 0.000 0.285 47 N C -1.418 174.396 175.510 0.507 0.000 1.309 47 N CA -0.977 52.326 53.050 0.422 0.000 0.798 47 N CB 1.680 40.372 38.487 0.341 0.000 1.463 47 N HN 0.578 nan 8.380 nan 0.000 0.518 48 W N 0.987 122.422 121.300 0.225 0.000 2.336 48 W HA 0.662 5.322 4.660 0.000 0.000 0.315 48 W C -1.820 174.715 176.519 0.026 0.000 1.016 48 W CA -0.564 56.857 57.345 0.127 0.000 1.318 48 W CB 0.854 30.309 29.460 -0.008 0.000 1.247 48 W HN 0.326 nan 8.180 nan 0.000 0.414 49 V N 7.563 127.139 119.914 -0.563 0.000 2.604 49 V HA 0.496 4.617 4.120 0.001 0.000 0.305 49 V C -0.872 174.540 176.094 -1.136 0.000 1.043 49 V CA -1.052 60.855 62.300 -0.654 0.000 0.888 49 V CB 1.504 32.958 31.823 -0.616 0.000 0.995 49 V HN 0.386 nan 8.190 nan 0.000 0.429 50 L N 4.804 125.583 121.223 -0.739 0.000 2.346 50 L HA 0.933 5.274 4.340 0.001 0.000 0.276 50 L C 0.008 176.760 176.870 -0.197 0.000 1.006 50 L CA 0.586 55.087 54.840 -0.564 0.000 0.817 50 L CB 1.962 43.671 42.059 -0.584 0.000 1.272 50 L HN 0.950 nan 8.230 nan 0.000 0.421 51 S N 0.742 116.471 115.700 0.047 0.000 2.727 51 S HA 0.672 5.142 4.470 0.001 0.000 0.278 51 S C -0.424 174.336 174.600 0.267 0.000 1.186 51 S CA -0.214 58.088 58.200 0.169 0.000 0.836 51 S CB 0.880 64.223 63.200 0.239 0.000 1.186 51 S HN 0.846 nan 8.310 nan 0.000 0.499 52 T N -1.215 113.467 114.554 0.214 0.000 2.868 52 T HA 0.628 4.978 4.350 0.001 0.000 0.292 52 T C 1.600 176.325 174.700 0.042 0.000 1.028 52 T CA -0.210 61.948 62.100 0.097 0.000 1.059 52 T CB 0.563 69.427 68.868 -0.008 0.000 0.991 52 T HN 1.329 nan 8.240 nan 0.000 0.531 53 A N 1.463 124.264 122.820 -0.033 0.000 1.933 53 A HA 0.157 4.477 4.320 0.001 0.000 0.218 53 A C 2.629 180.172 177.584 -0.068 0.000 1.175 53 A CA 1.697 53.704 52.037 -0.051 0.000 0.628 53 A CB -1.506 17.451 19.000 -0.072 0.000 0.814 53 A HN 1.266 nan 8.150 nan 0.000 0.444 54 A N -0.520 122.263 122.820 -0.062 0.000 2.019 54 A HA -0.135 4.185 4.320 0.001 0.000 0.219 54 A C 1.536 179.090 177.584 -0.049 0.000 1.164 54 A CA 1.815 53.818 52.037 -0.056 0.000 0.644 54 A CB -0.332 18.638 19.000 -0.049 0.000 0.805 54 A HN 0.445 nan 8.150 nan 0.000 0.449 55 D N -1.514 118.868 120.400 -0.031 0.000 2.367 55 D HA 0.049 4.689 4.640 0.001 0.000 0.207 55 D C 1.694 177.963 176.300 -0.051 0.000 1.034 55 D CA 0.335 54.324 54.000 -0.018 0.000 0.861 55 D CB -0.121 40.697 40.800 0.030 0.000 0.943 55 D HN 0.523 nan 8.370 nan 0.000 0.515 56 M N 0.561 120.086 119.600 -0.126 0.000 2.080 56 M HA -0.300 4.181 4.480 0.001 0.000 0.260 56 M C 2.123 178.184 176.300 -0.399 0.000 1.068 56 M CA 1.694 56.761 55.300 -0.388 0.000 1.109 56 M CB 0.153 32.431 32.600 -0.536 0.000 1.342 56 M HN -0.159 nan 8.290 nan 0.000 0.405 57 Q N 0.163 119.810 119.800 -0.254 0.000 2.084 57 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 57 Q C 1.841 177.763 176.000 -0.130 0.000 0.978 57 Q CA 2.493 58.179 55.803 -0.194 0.000 0.844 57 Q CB -1.045 27.612 28.738 -0.135 0.000 0.898 57 Q HN 0.624 nan 8.270 nan 0.000 0.426 58 G N -0.314 108.433 108.800 -0.088 0.000 2.418 58 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 58 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 58 G C 1.461 176.347 174.900 -0.024 0.000 1.158 58 G CA 1.055 46.128 45.100 -0.046 0.000 0.771 58 G HN 0.303 nan 8.290 nan 0.000 0.545 59 V N 0.506 120.414 119.914 -0.010 0.000 2.261 59 V HA -0.185 3.935 4.120 0.001 0.000 0.246 59 V C 3.042 179.176 176.094 0.067 0.000 1.047 59 V CA 1.599 63.939 62.300 0.067 0.000 1.015 59 V CB -0.571 31.377 31.823 0.208 0.000 0.642 59 V HN 0.245 nan 8.190 nan 0.000 0.446 60 V N -0.017 119.889 119.914 -0.013 0.000 2.282 60 V HA -0.320 3.801 4.120 0.001 0.000 0.249 60 V C 2.553 178.639 176.094 -0.012 0.000 1.057 60 V CA 2.777 65.069 62.300 -0.013 0.000 1.032 60 V CB -1.107 30.631 31.823 -0.141 0.000 0.645 60 V HN 0.639 nan 8.190 nan 0.000 0.447 61 T N -0.287 114.246 114.554 -0.035 0.000 2.668 61 T HA -0.177 4.173 4.350 0.001 0.000 0.262 61 T C 1.630 176.328 174.700 -0.004 0.000 1.045 61 T CA 1.737 63.821 62.100 -0.027 0.000 1.152 61 T CB -0.435 68.412 68.868 -0.036 0.000 0.864 61 T HN 0.480 nan 8.240 nan 0.000 0.419 62 D N 0.804 121.206 120.400 0.004 0.000 2.219 62 D HA 0.015 4.656 4.640 0.001 0.000 0.205 62 D C 2.239 178.559 176.300 0.033 0.000 0.970 62 D CA 0.884 54.892 54.000 0.013 0.000 0.851 62 D CB -0.757 40.049 40.800 0.010 0.000 0.943 62 D HN 0.476 nan 8.370 nan 0.000 0.488 63 G N 0.791 109.623 108.800 0.054 0.000 2.404 63 G HA2 -0.267 3.693 3.960 0.001 0.000 0.215 63 G HA3 -0.267 3.693 3.960 0.001 0.000 0.215 63 G C 1.551 176.539 174.900 0.147 0.000 1.174 63 G CA 0.698 45.857 45.100 0.098 0.000 0.780 63 G HN 0.225 nan 8.290 nan 0.000 0.537 64 M N 0.945 120.597 119.600 0.087 0.000 2.080 64 M HA -0.003 4.478 4.480 0.001 0.000 0.260 64 M C 2.728 179.095 176.300 0.112 0.000 1.068 64 M CA 1.885 57.228 55.300 0.073 0.000 1.109 64 M CB -0.117 32.462 32.600 -0.035 0.000 1.342 64 M HN 0.263 nan 8.290 nan 0.000 0.405 65 A N -0.745 122.106 122.820 0.052 0.000 2.070 65 A HA -0.110 4.210 4.320 0.001 0.000 0.220 65 A C 2.025 179.621 177.584 0.019 0.000 1.159 65 A CA 1.964 54.018 52.037 0.029 0.000 0.656 65 A CB -0.701 18.305 19.000 0.010 0.000 0.800 65 A HN 0.628 nan 8.150 nan 0.000 0.453 66 S N -1.201 114.512 115.700 0.021 0.000 2.461 66 S HA 0.384 4.855 4.470 0.001 0.000 0.228 66 S C 1.164 175.696 174.600 -0.113 0.000 1.005 66 S CA 0.708 58.889 58.200 -0.032 0.000 0.942 66 S CB -0.407 62.777 63.200 -0.026 0.000 0.776 66 S HN 1.682 nan 8.310 nan 0.000 0.514 67 G N 0.962 109.660 108.800 -0.169 0.000 2.756 67 G HA2 -0.164 3.797 3.960 0.001 0.000 0.678 67 G HA3 -0.164 3.797 3.960 0.001 0.000 0.678 67 G C 0.099 174.421 174.900 -0.964 0.000 1.349 67 G CA -0.228 44.628 45.100 -0.406 0.000 0.847 67 G HN 0.282 nan 8.290 nan 0.000 0.548 68 L N -0.221 120.434 121.223 -0.946 0.000 2.141 68 L HA 0.107 4.447 4.340 0.001 0.000 0.209 68 L C 2.292 178.950 176.870 -0.353 0.000 1.094 68 L CA 2.784 57.169 54.840 -0.759 0.000 0.763 68 L CB -0.427 41.474 42.059 -0.263 0.000 0.908 68 L HN 0.649 nan 8.230 nan 0.000 0.437 69 D N -0.258 120.000 120.400 -0.237 0.000 2.309 69 D HA -0.123 4.518 4.640 0.001 0.000 0.212 69 D C 1.003 177.237 176.300 -0.110 0.000 0.968 69 D CA 0.759 54.683 54.000 -0.127 0.000 0.882 69 D CB 0.214 40.960 40.800 -0.090 0.000 0.918 69 D HN 0.356 nan 8.370 nan 0.000 0.503 70 K N 0.877 121.181 120.400 -0.161 0.000 2.440 70 K HA 0.038 4.359 4.320 0.001 0.000 0.206 70 K C -0.248 176.304 176.600 -0.080 0.000 1.025 70 K CA -0.207 56.021 56.287 -0.099 0.000 1.135 70 K CB 0.655 33.100 32.500 -0.091 0.000 0.856 70 K HN -0.121 nan 8.250 nan 0.000 0.502 71 D N 0.775 121.114 120.400 -0.102 0.000 2.751 71 D HA -0.217 4.424 4.640 0.001 0.000 0.233 71 D C -0.747 175.615 176.300 0.104 0.000 1.149 71 D CA 0.658 54.667 54.000 0.015 0.000 0.682 71 D CB -1.701 39.165 40.800 0.110 0.000 1.068 71 D HN 0.290 nan 8.370 nan 0.000 0.429 72 Y N -2.337 117.978 120.300 0.024 0.000 3.108 72 Y HA -0.264 4.287 4.550 0.002 0.000 0.208 72 Y C 0.495 176.401 175.900 0.009 0.000 1.245 72 Y CA 0.607 58.704 58.100 -0.005 0.000 1.171 72 Y CB -1.219 37.230 38.460 -0.018 0.000 1.331 72 Y HN 0.389 nan 8.280 nan 0.000 0.534 73 L N 0.462 121.725 121.223 0.068 0.000 2.470 73 L HA 0.280 4.620 4.340 0.001 0.000 0.268 73 L C 0.103 176.961 176.870 -0.020 0.000 0.964 73 L CA -1.085 53.763 54.840 0.013 0.000 0.839 73 L CB 2.025 44.036 42.059 -0.080 0.000 1.276 73 L HN 0.098 nan 8.230 nan 0.000 0.403 74 K N 4.797 125.190 120.400 -0.011 0.000 2.472 74 K HA 0.155 4.476 4.320 0.001 0.000 0.280 74 K C -2.271 174.311 176.600 -0.030 0.000 1.028 74 K CA -0.944 55.334 56.287 -0.015 0.000 1.045 74 K CB 0.679 33.177 32.500 -0.003 0.000 0.902 74 K HN 0.171 nan 8.250 nan 0.000 0.478 75 P HA -0.022 nan 4.420 nan 0.000 0.268 75 P C -0.998 176.298 177.300 -0.007 0.000 1.204 75 P CA 0.297 63.388 63.100 -0.014 0.000 0.768 75 P CB 0.428 32.126 31.700 -0.003 0.000 0.842 76 D N -0.438 119.964 120.400 0.002 0.000 2.837 76 D HA -0.172 4.468 4.640 0.001 0.000 0.230 76 D C -0.193 176.112 176.300 0.010 0.000 1.152 76 D CA 0.958 54.968 54.000 0.016 0.000 0.736 76 D CB -0.676 40.136 40.800 0.020 0.000 1.084 76 D HN 0.474 nan 8.370 nan 0.000 0.429 77 D N 0.351 120.748 120.400 -0.006 0.000 2.382 77 D HA 0.068 4.709 4.640 0.001 0.000 0.259 77 D C 1.303 177.613 176.300 0.016 0.000 1.224 77 D CA 0.374 54.375 54.000 0.001 0.000 0.894 77 D CB 0.812 41.606 40.800 -0.010 0.000 1.127 77 D HN 0.142 nan 8.370 nan 0.000 0.487 78 S N 3.794 119.508 115.700 0.022 0.000 2.515 78 S HA -0.068 4.402 4.470 0.001 0.000 0.231 78 S C 1.584 176.205 174.600 0.035 0.000 0.987 78 S CA 0.214 58.432 58.200 0.030 0.000 0.936 78 S CB 0.056 63.273 63.200 0.028 0.000 0.766 78 S HN 0.496 nan 8.310 nan 0.000 0.528 79 R N 0.757 121.278 120.500 0.035 0.000 2.235 79 R HA 0.141 4.482 4.340 0.001 0.000 0.213 79 R C -0.204 176.129 176.300 0.054 0.000 1.059 79 R CA 0.372 56.501 56.100 0.048 0.000 0.997 79 R CB -0.221 30.109 30.300 0.050 0.000 0.884 79 R HN 0.286 nan 8.270 nan 0.000 0.462 80 V N 1.946 121.883 119.914 0.039 0.000 2.389 80 V HA 0.057 4.177 4.120 0.001 0.000 0.264 80 V C 1.417 177.524 176.094 0.022 0.000 1.049 80 V CA 0.002 62.319 62.300 0.027 0.000 0.932 80 V CB 1.187 33.011 31.823 0.001 0.000 1.011 80 V HN 0.164 nan 8.190 nan 0.000 0.475 81 I N 3.642 124.191 120.570 -0.034 0.000 2.252 81 I HA 0.091 4.262 4.170 0.001 0.000 0.245 81 I C 1.130 177.202 176.117 -0.075 0.000 1.102 81 I CA 1.492 62.737 61.300 -0.090 0.000 1.385 81 I CB 0.071 37.931 38.000 -0.232 0.000 1.064 81 I HN 0.735 nan 8.210 nan 0.000 0.414 82 A N -0.567 122.217 122.820 -0.060 0.000 2.601 82 A HA 0.701 5.021 4.320 0.001 0.000 0.291 82 A C -1.380 176.310 177.584 0.177 0.000 1.075 82 A CA -0.488 51.585 52.037 0.060 0.000 0.671 82 A CB 0.968 19.977 19.000 0.016 0.000 1.277 82 A HN 0.476 nan 8.150 nan 0.000 0.417 83 H N -1.918 117.236 119.070 0.141 0.000 3.024 83 H HA 0.727 5.283 4.556 0.001 0.000 0.324 83 H C -0.185 175.270 175.328 0.211 0.000 1.347 83 H CA -0.229 55.917 56.048 0.164 0.000 1.182 83 H CB 0.680 30.480 29.762 0.062 0.000 1.889 83 H HN 0.982 nan 8.280 nan 0.000 0.528 84 T N -1.019 113.676 114.554 0.235 0.000 2.891 84 T HA 0.457 4.807 4.350 0.001 0.000 0.294 84 T C 0.203 175.030 174.700 0.212 0.000 1.065 84 T CA -1.085 61.100 62.100 0.142 0.000 0.936 84 T CB 0.876 69.871 68.868 0.211 0.000 1.415 84 T HN 0.630 nan 8.240 nan 0.000 0.572 85 K N -0.376 120.128 120.400 0.173 0.000 2.090 85 K HA 0.520 4.840 4.320 0.001 0.000 0.250 85 K C -0.666 176.070 176.600 0.227 0.000 1.004 85 K CA -0.807 55.595 56.287 0.191 0.000 0.919 85 K CB 0.515 33.094 32.500 0.131 0.000 1.045 85 K HN 0.391 nan 8.250 nan 0.000 0.471 86 L N 3.673 125.030 121.223 0.222 0.000 2.281 86 L HA 0.354 4.694 4.340 0.001 0.000 0.285 86 L C -0.597 176.395 176.870 0.203 0.000 1.074 86 L CA 0.093 55.084 54.840 0.252 0.000 0.817 86 L CB 0.173 42.400 42.059 0.280 0.000 1.168 86 L HN 0.480 nan 8.230 nan 0.000 0.434 87 I N 1.700 122.399 120.570 0.216 0.000 2.693 87 I HA 0.917 5.087 4.170 0.001 0.000 0.303 87 I C 0.267 176.482 176.117 0.163 0.000 1.025 87 I CA -0.685 60.719 61.300 0.173 0.000 1.086 87 I CB 1.890 40.001 38.000 0.184 0.000 1.268 87 I HN 0.600 nan 8.210 nan 0.000 0.440 88 G N 2.042 110.869 108.800 0.045 0.000 2.613 88 G HA2 0.509 4.469 3.960 0.001 0.000 0.303 88 G HA3 0.509 4.469 3.960 0.001 0.000 0.303 88 G C -0.443 174.240 174.900 -0.362 0.000 1.312 88 G CA -0.585 44.432 45.100 -0.138 0.000 1.036 88 G HN 0.918 nan 8.290 nan 0.000 0.513 89 S N -1.530 113.758 115.700 -0.685 0.000 2.568 89 S HA 0.409 4.880 4.470 0.001 0.000 0.282 89 S C 1.404 175.898 174.600 -0.176 0.000 1.338 89 S CA 0.642 58.516 58.200 -0.542 0.000 1.045 89 S CB 0.937 63.872 63.200 -0.442 0.000 0.873 89 S HN 2.441 nan 8.310 nan 0.000 0.516 90 G N 1.060 109.819 108.800 -0.069 0.000 2.168 90 G HA2 -0.233 3.727 3.960 0.001 0.000 0.263 90 G HA3 -0.233 3.727 3.960 0.001 0.000 0.263 90 G C -0.220 174.682 174.900 0.003 0.000 0.977 90 G CA 0.498 45.587 45.100 -0.017 0.000 0.659 90 G HN 0.846 nan 8.290 nan 0.000 0.533 91 E N -0.046 120.165 120.200 0.018 0.000 2.222 91 E HA 0.667 5.017 4.350 0.001 0.000 0.267 91 E C 0.203 176.846 176.600 0.070 0.000 0.963 91 E CA -0.693 55.730 56.400 0.039 0.000 0.837 91 E CB 1.181 30.907 29.700 0.043 0.000 1.183 91 E HN 0.547 nan 8.360 nan 0.000 0.403 92 K N 0.522 120.955 120.400 0.055 0.000 2.509 92 K HA 0.695 5.016 4.320 0.001 0.000 0.266 92 K C -1.396 175.228 176.600 0.040 0.000 0.987 92 K CA -0.935 55.384 56.287 0.054 0.000 0.868 92 K CB 2.185 34.701 32.500 0.027 0.000 1.421 92 K HN 0.345 nan 8.250 nan 0.000 0.444 93 D N -0.753 119.665 120.400 0.029 0.000 2.639 93 D HA 0.483 5.123 4.640 0.001 0.000 0.271 93 D C -1.778 174.507 176.300 -0.026 0.000 1.254 93 D CA -0.248 53.761 54.000 0.015 0.000 0.810 93 D CB 2.622 43.453 40.800 0.051 0.000 1.351 93 D HN 0.522 nan 8.370 nan 0.000 0.427 94 S N 0.155 115.829 115.700 -0.044 0.000 2.541 94 S HA 0.751 5.222 4.470 0.001 0.000 0.271 94 S C -2.035 172.520 174.600 -0.075 0.000 1.133 94 S CA -0.577 57.569 58.200 -0.091 0.000 0.876 94 S CB 1.392 64.531 63.200 -0.101 0.000 1.105 94 S HN 0.534 nan 8.310 nan 0.000 0.470 95 V N 3.405 123.261 119.914 -0.096 0.000 2.733 95 V HA 0.775 4.895 4.120 0.001 0.000 0.306 95 V C -1.060 175.007 176.094 -0.045 0.000 1.084 95 V CA -0.064 62.218 62.300 -0.031 0.000 0.905 95 V CB 2.118 33.974 31.823 0.055 0.000 1.010 95 V HN 0.966 nan 8.190 nan 0.000 0.424 96 T N 7.693 122.235 114.554 -0.020 0.000 2.829 96 T HA 0.787 5.138 4.350 0.001 0.000 0.280 96 T C -0.833 173.919 174.700 0.087 0.000 0.999 96 T CA -0.138 61.920 62.100 -0.070 0.000 0.983 96 T CB 1.125 69.924 68.868 -0.115 0.000 0.968 96 T HN 0.766 nan 8.240 nan 0.000 0.446 97 F N -0.256 119.710 119.950 0.026 0.000 2.629 97 F HA 0.779 5.306 4.527 0.001 0.000 0.316 97 F C -0.721 175.110 175.800 0.050 0.000 1.081 97 F CA -1.593 56.434 58.000 0.045 0.000 0.954 97 F CB 0.883 39.928 39.000 0.076 0.000 1.337 97 F HN 0.330 nan 8.300 nan 0.000 0.474 98 D N 0.912 121.456 120.400 0.240 0.000 2.312 98 D HA 0.255 4.895 4.640 0.001 0.000 0.252 98 D C 0.693 177.115 176.300 0.203 0.000 1.150 98 D CA -0.245 53.835 54.000 0.133 0.000 0.870 98 D CB 1.903 42.766 40.800 0.105 0.000 1.153 98 D HN 0.440 nan 8.370 nan 0.000 0.457 99 V N 3.027 123.000 119.914 0.098 0.000 2.970 99 V HA -0.148 3.972 4.120 0.001 0.000 0.260 99 V C 1.971 178.115 176.094 0.085 0.000 1.100 99 V CA 1.590 63.953 62.300 0.105 0.000 1.122 99 V CB -0.418 31.423 31.823 0.030 0.000 0.721 99 V HN 0.591 nan 8.190 nan 0.000 0.483 100 S N -0.142 115.602 115.700 0.073 0.000 2.507 100 S HA -0.077 4.393 4.470 0.001 0.000 0.235 100 S C 1.578 176.217 174.600 0.065 0.000 0.988 100 S CA 0.638 58.874 58.200 0.060 0.000 0.944 100 S CB -0.210 63.020 63.200 0.050 0.000 0.762 100 S HN 0.630 nan 8.310 nan 0.000 0.526 101 K N 0.853 121.299 120.400 0.077 0.000 2.444 101 K HA 0.224 4.545 4.320 0.001 0.000 0.193 101 K C -0.075 176.537 176.600 0.020 0.000 1.024 101 K CA 0.270 56.590 56.287 0.055 0.000 1.077 101 K CB -0.066 32.468 32.500 0.058 0.000 0.833 101 K HN 0.372 nan 8.250 nan 0.000 0.517 102 L N 1.825 123.059 121.223 0.019 0.000 2.334 102 L HA 0.360 4.701 4.340 0.001 0.000 0.273 102 L C -0.134 176.821 176.870 0.141 0.000 1.013 102 L CA -0.992 53.847 54.840 -0.002 0.000 0.816 102 L CB 1.611 43.596 42.059 -0.124 0.000 1.278 102 L HN -0.021 nan 8.230 nan 0.000 0.431 103 K N 0.851 121.415 120.400 0.274 0.000 2.267 103 K HA 0.492 4.813 4.320 0.001 0.000 0.246 103 K C -0.860 175.843 176.600 0.171 0.000 0.954 103 K CA -0.867 55.526 56.287 0.176 0.000 0.824 103 K CB 2.195 34.775 32.500 0.133 0.000 1.167 103 K HN 0.625 nan 8.250 nan 0.000 0.431 104 E N 0.255 120.516 120.200 0.102 0.000 2.338 104 E HA 0.338 4.689 4.350 0.001 0.000 0.272 104 E C 0.377 177.005 176.600 0.047 0.000 1.029 104 E CA -0.319 56.127 56.400 0.078 0.000 0.872 104 E CB 0.666 30.398 29.700 0.052 0.000 1.015 104 E HN 0.891 nan 8.360 nan 0.000 0.417 105 G N 1.814 110.629 108.800 0.026 0.000 2.141 105 G HA2 -0.307 3.654 3.960 0.001 0.000 0.231 105 G HA3 -0.307 3.654 3.960 0.001 0.000 0.231 105 G C -0.131 174.732 174.900 -0.061 0.000 0.984 105 G CA 0.233 45.327 45.100 -0.010 0.000 0.660 105 G HN 0.678 nan 8.290 nan 0.000 0.525 106 E N -0.018 120.110 120.200 -0.120 0.000 2.238 106 E HA 0.546 4.896 4.350 0.001 0.000 0.267 106 E C -0.113 176.196 176.600 -0.486 0.000 0.887 106 E CA -0.738 55.474 56.400 -0.312 0.000 0.769 106 E CB 0.957 30.422 29.700 -0.392 0.000 1.187 106 E HN 0.320 nan 8.360 nan 0.000 0.416 107 Q N 2.654 122.198 119.800 -0.426 0.000 2.296 107 Q HA 0.252 4.592 4.340 0.001 0.000 0.257 107 Q C -1.250 174.493 176.000 -0.428 0.000 0.942 107 Q CA -0.317 55.299 55.803 -0.310 0.000 0.939 107 Q CB 0.956 29.603 28.738 -0.152 0.000 1.198 107 Q HN 0.406 nan 8.270 nan 0.000 0.429 108 Y N 1.319 121.631 120.300 0.020 0.000 2.457 108 Y HA 0.513 5.063 4.550 0.001 0.000 0.333 108 Y C 0.159 176.082 175.900 0.038 0.000 1.119 108 Y CA -0.869 57.248 58.100 0.027 0.000 1.143 108 Y CB 1.288 39.765 38.460 0.028 0.000 1.230 108 Y HN 0.417 nan 8.280 nan 0.000 0.469 109 M N 3.451 123.177 119.600 0.210 0.000 2.457 109 M HA 0.393 4.874 4.480 0.001 0.000 0.300 109 M C -1.156 175.234 176.300 0.150 0.000 1.141 109 M CA -1.007 54.369 55.300 0.128 0.000 0.901 109 M CB 1.789 34.461 32.600 0.121 0.000 1.687 109 M HN 0.625 nan 8.290 nan 0.000 0.449 110 F N 1.331 121.275 119.950 -0.010 0.000 2.507 110 F HA 0.988 5.515 4.527 0.000 0.000 0.327 110 F C -1.011 174.726 175.800 -0.104 0.000 1.068 110 F CA -1.243 56.482 58.000 -0.458 0.000 0.965 110 F CB 1.237 39.780 39.000 -0.761 0.000 1.192 110 F HN 0.519 nan 8.300 nan 0.000 0.476 111 F N -0.358 119.582 119.950 -0.017 0.000 2.799 111 F HA 0.512 5.039 4.527 0.000 0.000 0.316 111 F C -1.514 174.446 175.800 0.266 0.000 1.155 111 F CA -1.932 56.164 58.000 0.160 0.000 0.916 111 F CB 0.200 39.207 39.000 0.011 0.000 1.294 111 F HN 0.874 nan 8.300 nan 0.000 0.447 112 C N 1.658 121.230 119.300 0.453 0.000 2.350 112 C HA 0.646 5.106 4.460 0.001 0.000 0.348 112 C C 1.480 176.703 174.990 0.389 0.000 1.260 112 C CA 0.679 59.918 59.018 0.368 0.000 1.966 112 C CB 0.656 28.556 27.740 0.267 0.000 2.380 112 C HN 1.072 nan 8.230 nan 0.000 0.535 113 T N 2.055 116.807 114.554 0.330 0.000 3.086 113 T HA 0.162 4.512 4.350 0.001 0.000 0.250 113 T C 0.275 175.014 174.700 0.064 0.000 1.074 113 T CA -0.195 62.057 62.100 0.254 0.000 0.988 113 T CB -0.333 68.694 68.868 0.264 0.000 0.988 113 T HN 0.622 nan 8.240 nan 0.000 0.530 114 F N 4.056 123.921 119.950 -0.141 0.000 2.608 114 F HA 0.319 4.847 4.527 0.001 0.000 0.380 114 F C -2.347 173.076 175.800 -0.629 0.000 1.083 114 F CA -2.476 55.172 58.000 -0.586 0.000 1.266 114 F CB 0.325 38.979 39.000 -0.576 0.000 1.076 114 F HN -0.034 nan 8.300 nan 0.000 0.574 115 P HA 0.089 nan 4.420 nan 0.000 0.258 115 P C 0.517 177.711 177.300 -0.176 0.000 1.172 115 P CA 1.875 64.676 63.100 -0.499 0.000 0.762 115 P CB 0.251 31.588 31.700 -0.604 0.000 0.764 116 G N 2.478 111.250 108.800 -0.048 0.000 2.320 116 G HA2 -0.359 3.601 3.960 0.001 0.000 0.242 116 G HA3 -0.359 3.601 3.960 0.001 0.000 0.242 116 G C 1.188 176.197 174.900 0.182 0.000 1.033 116 G CA 0.364 45.504 45.100 0.068 0.000 0.620 116 G HN 0.654 nan 8.290 nan 0.000 0.517 117 H N 1.270 120.379 119.070 0.066 0.000 2.387 117 H HA -0.055 4.502 4.556 0.001 0.000 0.299 117 H C 2.996 178.331 175.328 0.012 0.000 1.090 117 H CA 1.547 57.626 56.048 0.052 0.000 1.332 117 H CB 0.045 29.871 29.762 0.107 0.000 1.386 117 H HN 0.665 nan 8.280 nan 0.000 0.516 118 S N 0.982 116.773 115.700 0.152 0.000 2.440 118 S HA -0.159 4.311 4.470 0.001 0.000 0.238 118 S C 2.300 176.910 174.600 0.018 0.000 1.010 118 S CA 0.689 58.941 58.200 0.088 0.000 0.972 118 S CB -0.273 62.936 63.200 0.015 0.000 0.774 118 S HN 0.458 nan 8.310 nan 0.000 0.501 119 A N 1.327 124.153 122.820 0.010 0.000 2.019 119 A HA 0.182 4.502 4.320 0.001 0.000 0.219 119 A C 2.175 179.746 177.584 -0.020 0.000 1.164 119 A CA 1.388 53.417 52.037 -0.014 0.000 0.644 119 A CB -0.437 18.558 19.000 -0.009 0.000 0.805 119 A HN 0.609 nan 8.150 nan 0.000 0.449 120 L N -2.506 118.700 121.223 -0.028 0.000 2.653 120 L HA 0.275 4.615 4.340 0.001 0.000 0.230 120 L C 0.614 177.449 176.870 -0.059 0.000 1.055 120 L CA 0.001 54.812 54.840 -0.049 0.000 0.880 120 L CB -0.027 41.984 42.059 -0.080 0.000 1.195 120 L HN 0.239 nan 8.230 nan 0.000 0.492 121 M N 2.833 122.375 119.600 -0.097 0.000 2.852 121 M HA 0.244 4.724 4.480 0.001 0.000 0.321 121 M C -0.586 175.796 176.300 0.138 0.000 1.337 121 M CA 0.293 55.480 55.300 -0.188 0.000 1.406 121 M CB -0.082 32.164 32.600 -0.590 0.000 1.152 121 M HN 0.115 nan 8.290 nan 0.000 0.508 122 K N 0.277 120.787 120.400 0.183 0.000 2.579 122 K HA 0.948 5.268 4.320 0.001 0.000 0.284 122 K C -0.907 175.534 176.600 -0.264 0.000 0.990 122 K CA -1.109 55.201 56.287 0.038 0.000 0.880 122 K CB 2.067 34.570 32.500 0.006 0.000 1.488 122 K HN 0.392 nan 8.250 nan 0.000 0.425 123 G N 0.071 108.371 108.800 -0.833 0.000 2.495 123 G HA2 0.457 4.417 3.960 0.001 0.000 0.294 123 G HA3 0.457 4.417 3.960 0.001 0.000 0.294 123 G C -1.357 173.125 174.900 -0.697 0.000 1.397 123 G CA -0.556 44.053 45.100 -0.820 0.000 0.790 123 G HN 0.797 nan 8.290 nan 0.000 0.486 124 T N -1.504 112.940 114.554 -0.183 0.000 2.909 124 T HA 0.679 5.029 4.350 0.001 0.000 0.286 124 T C -0.253 174.626 174.700 0.299 0.000 1.002 124 T CA -0.524 61.602 62.100 0.044 0.000 1.074 124 T CB 1.809 70.715 68.868 0.062 0.000 0.984 124 T HN 0.822 nan 8.240 nan 0.000 0.495 125 L N 1.920 123.336 121.223 0.322 0.000 2.362 125 L HA 0.744 5.085 4.340 0.001 0.000 0.275 125 L C -0.396 176.623 176.870 0.249 0.000 0.998 125 L CA -0.238 54.797 54.840 0.326 0.000 0.820 125 L CB 2.222 44.492 42.059 0.351 0.000 1.270 125 L HN 0.946 nan 8.230 nan 0.000 0.415 126 T N 4.947 119.599 114.554 0.163 0.000 2.912 126 T HA 0.410 4.761 4.350 0.001 0.000 0.299 126 T C -1.046 173.706 174.700 0.087 0.000 1.052 126 T CA -0.552 61.638 62.100 0.150 0.000 0.996 126 T CB 1.132 70.063 68.868 0.106 0.000 1.070 126 T HN 0.508 nan 8.240 nan 0.000 0.465 127 L N 4.951 126.240 121.223 0.110 0.000 2.315 127 L HA 0.499 4.839 4.340 0.001 0.000 0.283 127 L C 0.152 177.048 176.870 0.044 0.000 1.089 127 L CA 0.131 55.007 54.840 0.061 0.000 0.833 127 L CB 0.422 42.538 42.059 0.095 0.000 1.170 127 L HN 0.696 nan 8.230 nan 0.000 0.442 128 K N 0.000 120.413 120.400 0.021 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.300 56.287 0.022 0.000 0.838 128 K CB 0.000 32.514 32.500 0.024 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543