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 1xnq_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -0.906 113.647 114.554 -0.001 0.000 2.795 6 T HA 0.172 4.522 4.350 0.000 0.000 0.314 6 T C 1.386 176.085 174.700 -0.001 0.000 1.069 6 T CA -0.549 61.551 62.100 -0.001 0.000 1.071 6 T CB 0.427 69.294 68.868 -0.001 0.000 0.988 6 T HN 0.255 nan 8.240 nan 0.000 0.543 7 I N 1.650 122.219 120.570 -0.001 0.000 2.163 7 I HA -0.149 4.021 4.170 0.000 0.000 0.243 7 I C 2.592 178.709 176.117 -0.001 0.000 1.085 7 I CA 1.703 63.002 61.300 -0.001 0.000 1.347 7 I CB -1.783 36.217 38.000 -0.001 0.000 1.044 7 I HN 0.802 nan 8.210 nan 0.000 0.408 8 N N 0.860 119.559 118.700 -0.001 0.000 2.094 8 N HA -0.249 4.491 4.740 0.000 0.000 0.191 8 N C 1.875 177.385 175.510 -0.001 0.000 1.023 8 N CA 1.649 54.698 53.050 -0.001 0.000 0.857 8 N CB -0.027 38.459 38.487 -0.001 0.000 1.013 8 N HN 0.386 nan 8.380 nan 0.000 0.426 9 Q N -0.331 119.469 119.800 -0.001 0.000 2.020 9 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 9 Q C 2.212 178.211 176.000 -0.001 0.000 0.982 9 Q CA 1.379 57.182 55.803 -0.001 0.000 0.838 9 Q CB -0.217 28.520 28.738 -0.001 0.000 0.899 9 Q HN 0.403 nan 8.270 nan 0.000 0.423 10 L N -0.051 121.171 121.223 -0.001 0.000 2.043 10 L HA -0.236 4.104 4.340 0.000 0.000 0.212 10 L C 2.365 179.235 176.870 -0.001 0.000 1.075 10 L CA 0.927 55.766 54.840 -0.001 0.000 0.752 10 L CB -0.521 41.537 42.059 -0.001 0.000 0.891 10 L HN 0.101 nan 8.230 nan 0.000 0.432 11 V N -0.353 119.560 119.914 -0.001 0.000 2.392 11 V HA -0.285 3.835 4.120 0.000 0.000 0.249 11 V C 2.592 178.685 176.094 -0.001 0.000 1.059 11 V CA 1.810 64.109 62.300 -0.001 0.000 1.051 11 V CB -0.623 31.200 31.823 -0.001 0.000 0.658 11 V HN 0.433 nan 8.190 nan 0.000 0.455 12 R N -0.196 120.304 120.500 -0.001 0.000 2.055 12 R HA -0.044 4.296 4.340 0.000 0.000 0.226 12 R C 2.375 178.675 176.300 -0.000 0.000 1.135 12 R CA 1.085 57.185 56.100 -0.000 0.000 0.959 12 R CB -0.271 30.028 30.300 -0.000 0.000 0.854 12 R HN 0.354 nan 8.270 nan 0.000 0.431 13 K N -0.400 119.999 120.400 -0.001 0.000 2.054 13 K HA 0.186 4.506 4.320 0.000 0.000 0.207 13 K C 0.656 177.256 176.600 -0.001 0.000 1.031 13 K CA 1.010 57.297 56.287 -0.001 0.000 0.952 13 K CB -0.201 32.298 32.500 -0.001 0.000 0.775 13 K HN 0.378 nan 8.250 nan 0.000 0.447 14 G N 0.703 109.502 108.800 -0.001 0.000 2.690 14 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 14 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 14 G C -1.246 173.653 174.900 -0.001 0.000 1.277 14 G CA -0.943 44.156 45.100 -0.001 0.000 0.799 14 G HN 0.036 nan 8.290 nan 0.000 0.613 15 R N 0.614 121.113 120.500 -0.001 0.000 2.594 15 R HA 0.319 4.659 4.340 0.000 0.000 0.272 15 R C 0.958 177.257 176.300 -0.002 0.000 1.074 15 R CA 0.038 56.138 56.100 -0.002 0.000 1.105 15 R CB 0.626 30.925 30.300 -0.002 0.000 1.008 15 R HN 0.876 nan 8.270 nan 0.000 0.472 16 E N 2.021 122.220 120.200 -0.002 0.000 2.146 16 E HA 0.234 4.584 4.350 0.000 0.000 0.282 16 E C -0.886 175.713 176.600 -0.002 0.000 0.989 16 E CA -0.734 55.666 56.400 -0.001 0.000 0.799 16 E CB 1.103 30.802 29.700 -0.001 0.000 1.088 16 E HN 0.189 nan 8.360 nan 0.000 0.397 17 K N 2.634 123.032 120.400 -0.002 0.000 2.383 17 K HA 0.115 4.435 4.320 0.000 0.000 0.286 17 K C -0.322 176.276 176.600 -0.003 0.000 1.051 17 K CA -0.430 55.855 56.287 -0.003 0.000 0.974 17 K CB 1.042 33.540 32.500 -0.003 0.000 0.968 17 K HN 0.376 nan 8.250 nan 0.000 0.475 18 V N 4.493 124.405 119.914 -0.003 0.000 2.637 18 V HA 0.043 4.163 4.120 0.000 0.000 0.296 18 V C 0.622 176.714 176.094 -0.004 0.000 1.046 18 V CA -0.133 62.165 62.300 -0.003 0.000 1.066 18 V CB 0.387 32.207 31.823 -0.004 0.000 0.968 18 V HN 0.685 nan 8.190 nan 0.000 0.483 19 R N 3.658 124.157 120.500 -0.003 0.000 2.346 19 R HA 0.450 4.790 4.340 0.000 0.000 0.311 19 R C -0.448 175.850 176.300 -0.004 0.000 0.983 19 R CA -0.814 55.284 56.100 -0.003 0.000 0.880 19 R CB 1.405 31.705 30.300 -0.001 0.000 1.100 19 R HN 0.623 nan 8.270 nan 0.000 0.453 20 K N 2.283 122.679 120.400 -0.006 0.000 2.295 20 K HA 0.157 4.477 4.320 0.000 0.000 0.270 20 K C -0.062 176.535 176.600 -0.006 0.000 1.011 20 K CA -0.192 56.090 56.287 -0.008 0.000 0.953 20 K CB 0.602 33.095 32.500 -0.012 0.000 0.956 20 K HN 0.112 nan 8.250 nan 0.000 0.477 21 K N 1.419 121.815 120.400 -0.007 0.000 2.323 21 K HA 0.164 4.484 4.320 0.000 0.000 0.259 21 K C -0.477 176.117 176.600 -0.009 0.000 0.947 21 K CA -0.437 55.848 56.287 -0.004 0.000 0.819 21 K CB 2.026 34.526 32.500 -0.000 0.000 1.109 21 K HN 0.593 nan 8.250 nan 0.000 0.429 22 S N 1.847 117.543 115.700 -0.006 0.000 2.564 22 S HA 0.111 4.581 4.470 0.000 0.000 0.278 22 S C 0.522 175.110 174.600 -0.019 0.000 1.333 22 S CA 0.057 58.248 58.200 -0.015 0.000 1.048 22 S CB 0.392 63.587 63.200 -0.009 0.000 0.900 22 S HN 0.485 nan 8.310 nan 0.000 0.505 23 K N 2.584 122.958 120.400 -0.043 0.000 2.397 23 K HA 0.295 4.615 4.320 0.000 0.000 0.202 23 K C -0.957 175.578 176.600 -0.109 0.000 1.022 23 K CA 0.003 56.250 56.287 -0.067 0.000 1.141 23 K CB 0.768 33.219 32.500 -0.082 0.000 0.857 23 K HN 0.392 nan 8.250 nan 0.000 0.514 24 V N 2.092 121.969 119.914 -0.062 0.000 2.763 24 V HA 0.145 4.265 4.120 0.000 0.000 0.257 24 V C -2.742 173.395 176.094 0.071 0.000 0.906 24 V CA -1.119 61.159 62.300 -0.038 0.000 0.894 24 V CB 1.498 33.277 31.823 -0.074 0.000 1.052 24 V HN -0.013 nan 8.190 nan 0.000 0.491 25 P HA 0.241 nan 4.420 nan 0.000 0.230 25 P C 0.722 177.894 177.300 -0.212 0.000 1.791 25 P CA 0.205 63.286 63.100 -0.032 0.000 1.020 25 P CB 0.448 32.156 31.700 0.013 0.000 1.977 26 A N 2.145 124.924 122.820 -0.070 0.000 2.412 26 A HA 0.191 4.511 4.320 0.000 0.000 0.253 26 A C 0.682 178.165 177.584 -0.168 0.000 1.334 26 A CA -0.175 51.791 52.037 -0.118 0.000 0.929 26 A CB -1.105 17.916 19.000 0.035 0.000 0.983 26 A HN 0.391 nan 8.150 nan 0.000 0.508 27 L N -1.429 119.655 121.223 -0.232 0.000 0.858 27 L HA -0.355 3.985 4.340 0.000 0.000 0.360 27 L C 1.316 178.149 176.870 -0.062 0.000 1.107 27 L CA 1.783 56.539 54.840 -0.140 0.000 1.217 27 L CB -0.343 41.633 42.059 -0.139 0.000 0.131 27 L HN 0.763 nan 8.230 nan 0.000 0.169 28 K N 0.462 120.848 120.400 -0.024 0.000 2.963 28 K HA -0.336 3.984 4.320 0.000 0.000 0.279 28 K C 1.238 177.826 176.600 -0.020 0.000 1.064 28 K CA 1.799 58.080 56.287 -0.011 0.000 0.830 28 K CB -1.653 30.846 32.500 -0.003 0.000 1.217 28 K HN 2.060 nan 8.250 nan 0.000 0.447 29 G N -1.047 107.734 108.800 -0.031 0.000 2.451 29 G HA2 -0.423 3.537 3.960 0.000 0.000 0.253 29 G HA3 -0.423 3.537 3.960 0.000 0.000 0.253 29 G C 0.472 175.341 174.900 -0.052 0.000 1.033 29 G CA 1.150 46.227 45.100 -0.038 0.000 0.633 29 G HN 1.433 nan 8.290 nan 0.000 0.537 30 A N 1.104 123.899 122.820 -0.041 0.000 2.603 30 A HA 0.248 4.568 4.320 0.000 0.000 0.228 30 A C 0.087 177.608 177.584 -0.105 0.000 1.118 30 A CA 1.365 53.377 52.037 -0.043 0.000 0.921 30 A CB 0.082 19.078 19.000 -0.006 0.000 0.938 30 A HN 0.402 nan 8.150 nan 0.000 0.475 31 P HA 0.114 nan 4.420 nan 0.000 0.219 31 P C -0.164 176.667 177.300 -0.782 0.000 1.150 31 P CA 1.157 63.971 63.100 -0.478 0.000 0.814 31 P CB 0.100 31.524 31.700 -0.460 0.000 0.787 32 F N -2.416 117.546 119.950 0.019 0.000 2.631 32 F HA 0.628 5.155 4.527 0.000 0.000 0.308 32 F C 0.126 175.943 175.800 0.028 0.000 1.097 32 F CA -1.015 57.004 58.000 0.031 0.000 0.952 32 F CB 1.514 40.531 39.000 0.028 0.000 1.307 32 F HN -0.528 nan 8.300 nan 0.000 0.450 33 R N 1.287 121.926 120.500 0.232 0.000 2.574 33 R HA 0.450 4.790 4.340 0.000 0.000 0.288 33 R C -1.112 175.262 176.300 0.123 0.000 1.004 33 R CA -0.951 55.222 56.100 0.121 0.000 0.895 33 R CB 1.826 32.135 30.300 0.014 0.000 1.191 33 R HN 0.746 nan 8.270 nan 0.000 0.444 34 R N 1.565 122.134 120.500 0.116 0.000 2.390 34 R HA 0.662 5.002 4.340 0.000 0.000 0.291 34 R C -0.508 175.804 176.300 0.021 0.000 1.070 34 R CA 0.010 56.169 56.100 0.099 0.000 1.014 34 R CB 0.801 31.126 30.300 0.042 0.000 1.007 34 R HN 0.777 nan 8.270 nan 0.000 0.466 35 G N 1.547 110.353 108.800 0.010 0.000 2.708 35 G HA2 0.511 4.471 3.960 0.000 0.000 0.289 35 G HA3 0.511 4.471 3.960 0.000 0.000 0.289 35 G C -1.674 173.216 174.900 -0.017 0.000 1.416 35 G CA -0.565 44.529 45.100 -0.010 0.000 0.829 35 G HN 0.469 nan 8.290 nan 0.000 0.480 36 V N -0.514 119.391 119.914 -0.015 0.000 2.628 36 V HA 0.372 4.492 4.120 0.000 0.000 0.306 36 V C 0.012 176.097 176.094 -0.014 0.000 1.045 36 V CA -0.748 61.546 62.300 -0.009 0.000 0.905 36 V CB 1.714 33.538 31.823 0.001 0.000 0.997 36 V HN 0.928 nan 8.190 nan 0.000 0.436 37 C N 3.357 122.651 119.300 -0.010 0.000 2.629 37 C HA 0.328 4.788 4.460 0.000 0.000 0.410 37 C C 1.824 176.762 174.990 -0.086 0.000 1.339 37 C CA 0.097 59.097 59.018 -0.030 0.000 1.810 37 C CB 0.022 27.758 27.740 -0.007 0.000 2.549 37 C HN 1.075 nan 8.230 nan 0.000 0.589 38 T N 2.092 116.596 114.554 -0.084 0.000 3.031 38 T HA 0.110 4.460 4.350 0.000 0.000 0.236 38 T C 0.567 175.205 174.700 -0.103 0.000 1.005 38 T CA 0.628 62.657 62.100 -0.118 0.000 1.230 38 T CB 0.109 68.932 68.868 -0.074 0.000 0.913 38 T HN 0.495 nan 8.240 nan 0.000 0.419 39 V N 1.212 121.092 119.914 -0.058 0.000 2.994 39 V HA 0.563 4.683 4.120 0.000 0.000 0.318 39 V C -0.287 175.794 176.094 -0.021 0.000 1.085 39 V CA -0.713 61.565 62.300 -0.037 0.000 0.998 39 V CB 2.185 33.993 31.823 -0.025 0.000 1.063 39 V HN 0.143 nan 8.190 nan 0.000 0.447 40 V N 1.924 121.836 119.914 -0.002 0.000 2.724 40 V HA 0.275 4.395 4.120 0.000 0.000 0.341 40 V C 0.698 176.807 176.094 0.024 0.000 1.254 40 V CA -0.252 62.057 62.300 0.016 0.000 1.261 40 V CB 0.110 31.977 31.823 0.074 0.000 1.445 40 V HN 0.829 nan 8.190 nan 0.000 0.652 41 R N 0.519 121.022 120.500 0.004 0.000 3.445 41 R HA 0.211 4.551 4.340 0.000 0.000 0.244 41 R C 0.237 176.542 176.300 0.009 0.000 1.011 41 R CA 0.916 57.021 56.100 0.009 0.000 1.124 41 R CB 0.353 30.656 30.300 0.005 0.000 0.927 41 R HN 0.434 nan 8.270 nan 0.000 0.474 42 T N -0.332 114.229 114.554 0.012 0.000 2.932 42 T HA 0.515 4.865 4.350 0.000 0.000 0.318 42 T C -1.470 173.243 174.700 0.021 0.000 1.265 42 T CA -0.750 61.359 62.100 0.015 0.000 1.036 42 T CB 1.322 70.205 68.868 0.025 0.000 1.209 42 T HN 0.257 nan 8.240 nan 0.000 0.484 43 V N 2.254 122.187 119.914 0.031 0.000 3.155 43 V HA 0.798 4.918 4.120 0.000 0.000 0.313 43 V C 0.280 176.400 176.094 0.042 0.000 1.162 43 V CA -1.036 61.286 62.300 0.038 0.000 1.048 43 V CB 2.120 33.972 31.823 0.047 0.000 1.092 43 V HN 1.053 nan 8.190 nan 0.000 0.447 44 T N -0.183 114.393 114.554 0.036 0.000 2.794 44 T HA 0.654 5.004 4.350 0.000 0.000 0.280 44 T C -2.609 172.111 174.700 0.033 0.000 0.987 44 T CA -1.877 60.242 62.100 0.033 0.000 0.993 44 T CB 1.411 70.294 68.868 0.025 0.000 0.939 44 T HN 0.448 nan 8.240 nan 0.000 0.449 45 P HA 0.244 nan 4.420 nan 0.000 0.271 45 P C 0.123 177.434 177.300 0.018 0.000 1.233 45 P CA -0.662 62.454 63.100 0.026 0.000 0.789 45 P CB 0.689 32.403 31.700 0.025 0.000 0.951 46 K N 0.654 121.062 120.400 0.012 0.000 3.908 46 K HA 0.292 4.612 4.320 0.000 0.000 0.232 46 K C 1.398 178.002 176.600 0.007 0.000 1.059 46 K CA -0.511 55.782 56.287 0.009 0.000 1.818 46 K CB -0.543 31.962 32.500 0.007 0.000 2.817 46 K HN 0.005 nan 8.250 nan 0.000 0.754 47 K N 0.435 120.838 120.400 0.004 0.000 2.342 47 K HA -0.240 4.080 4.320 0.000 0.000 0.205 47 K C -1.185 175.417 176.600 0.004 0.000 0.693 47 K CA 2.635 58.923 56.287 0.002 0.000 0.967 47 K CB -1.130 31.370 32.500 -0.000 0.000 0.535 47 K HN 0.731 nan 8.250 nan 0.000 0.902 48 P HA 0.304 nan 4.420 nan 0.000 0.345 48 P C -1.557 175.746 177.300 0.006 0.000 1.678 48 P CA -0.161 62.942 63.100 0.004 0.000 1.504 48 P CB 0.347 32.049 31.700 0.003 0.000 1.746 49 N N -0.547 118.158 118.700 0.007 0.000 2.362 49 N HA 0.554 5.294 4.740 0.000 0.000 0.299 49 N C -1.141 174.377 175.510 0.014 0.000 1.170 49 N CA -0.630 52.426 53.050 0.010 0.000 0.825 49 N CB 1.654 40.147 38.487 0.010 0.000 1.299 49 N HN -0.161 nan 8.380 nan 0.000 0.502 50 S N 0.234 115.944 115.700 0.017 0.000 2.548 50 S HA 0.844 5.314 4.470 0.000 0.000 0.276 50 S C -1.745 172.870 174.600 0.025 0.000 1.129 50 S CA -0.272 57.940 58.200 0.019 0.000 0.931 50 S CB 1.219 64.428 63.200 0.016 0.000 1.068 50 S HN 0.808 nan 8.310 nan 0.000 0.480 51 A N 3.210 126.048 122.820 0.030 0.000 2.519 51 A HA 0.425 4.745 4.320 0.000 0.000 0.298 51 A C -2.323 175.287 177.584 0.042 0.000 0.963 51 A CA -0.700 51.359 52.037 0.037 0.000 0.624 51 A CB 0.270 19.297 19.000 0.045 0.000 1.356 51 A HN 0.684 nan 8.150 nan 0.000 0.441 52 L N 2.515 123.763 121.223 0.043 0.000 2.314 52 L HA 0.338 4.678 4.340 0.000 0.000 0.275 52 L C 0.105 177.008 176.870 0.055 0.000 1.068 52 L CA -0.162 54.704 54.840 0.043 0.000 0.894 52 L CB 0.164 42.243 42.059 0.033 0.000 1.275 52 L HN 0.634 nan 8.230 nan 0.000 0.432 53 R N 2.199 122.744 120.500 0.075 0.000 2.389 53 R HA 0.155 4.495 4.340 0.000 0.000 0.295 53 R C -0.017 176.295 176.300 0.019 0.000 1.075 53 R CA -0.635 55.532 56.100 0.112 0.000 1.005 53 R CB 0.748 31.173 30.300 0.208 0.000 0.987 53 R HN 0.223 nan 8.270 nan 0.000 0.452 54 K N 1.798 122.134 120.400 -0.106 0.000 2.316 54 K HA 0.235 4.555 4.320 0.000 0.000 0.289 54 K C -0.261 176.113 176.600 -0.377 0.000 1.070 54 K CA -0.055 56.100 56.287 -0.221 0.000 0.928 54 K CB 0.855 33.193 32.500 -0.270 0.000 1.039 54 K HN 0.240 nan 8.250 nan 0.000 0.480 55 V N 1.199 120.987 119.914 -0.210 0.000 3.155 55 V HA 0.892 5.012 4.120 0.000 0.000 0.313 55 V C -0.883 175.126 176.094 -0.141 0.000 1.162 55 V CA -1.102 61.099 62.300 -0.165 0.000 1.048 55 V CB 2.105 33.909 31.823 -0.032 0.000 1.092 55 V HN 0.761 nan 8.190 nan 0.000 0.447 56 A N 1.235 124.001 122.820 -0.090 0.000 2.517 56 A HA 0.734 5.054 4.320 0.000 0.000 0.297 56 A C -1.115 176.454 177.584 -0.024 0.000 1.050 56 A CA -0.771 51.228 52.037 -0.063 0.000 0.694 56 A CB 1.689 20.637 19.000 -0.086 0.000 1.277 56 A HN 0.530 nan 8.150 nan 0.000 0.400 57 K N 0.760 121.147 120.400 -0.020 0.000 2.185 57 K HA 0.618 4.938 4.320 0.000 0.000 0.271 57 K C -0.726 175.862 176.600 -0.020 0.000 1.013 57 K CA -0.205 56.075 56.287 -0.012 0.000 0.943 57 K CB 1.571 34.060 32.500 -0.018 0.000 0.998 57 K HN 0.498 nan 8.250 nan 0.000 0.468 58 V N 2.444 122.348 119.914 -0.017 0.000 2.733 58 V HA 0.269 4.389 4.120 0.000 0.000 0.306 58 V C -0.475 175.609 176.094 -0.017 0.000 1.084 58 V CA -0.992 61.295 62.300 -0.022 0.000 0.905 58 V CB 2.045 33.852 31.823 -0.028 0.000 1.010 58 V HN 0.611 nan 8.190 nan 0.000 0.424 59 R N 4.531 125.023 120.500 -0.013 0.000 2.287 59 R HA 0.460 4.800 4.340 0.000 0.000 0.327 59 R C -0.552 175.752 176.300 0.006 0.000 1.109 59 R CA -0.343 55.757 56.100 0.001 0.000 1.013 59 R CB -0.070 30.227 30.300 -0.005 0.000 1.126 59 R HN 0.537 nan 8.270 nan 0.000 0.503 60 L N 2.672 123.907 121.223 0.019 0.000 2.482 60 L HA 0.068 4.408 4.340 0.000 0.000 0.273 60 L C 1.675 178.563 176.870 0.032 0.000 1.228 60 L CA 0.730 55.577 54.840 0.011 0.000 0.827 60 L CB 0.791 42.841 42.059 -0.015 0.000 1.099 60 L HN 0.811 nan 8.230 nan 0.000 0.494 61 T N -3.272 111.293 114.554 0.017 0.000 3.055 61 T HA -0.091 4.259 4.350 0.000 0.000 0.265 61 T C 1.410 176.136 174.700 0.043 0.000 1.111 61 T CA 0.759 62.872 62.100 0.022 0.000 1.118 61 T CB -0.215 68.660 68.868 0.012 0.000 0.909 61 T HN 0.620 nan 8.240 nan 0.000 0.501 62 S N 1.000 116.727 115.700 0.045 0.000 2.720 62 S HA 0.367 4.838 4.470 0.000 0.000 0.222 62 S C 1.620 176.354 174.600 0.223 0.000 0.958 62 S CA 0.075 58.314 58.200 0.065 0.000 0.943 62 S CB -1.245 61.918 63.200 -0.062 0.000 0.779 62 S HN 1.246 nan 8.310 nan 0.000 0.526 63 G N 0.234 109.140 108.800 0.177 0.000 2.272 63 G HA2 -0.246 3.714 3.960 0.000 0.000 0.280 63 G HA3 -0.246 3.714 3.960 0.000 0.000 0.280 63 G C -0.364 174.665 174.900 0.215 0.000 1.067 63 G CA 0.332 45.527 45.100 0.159 0.000 0.902 63 G HN 0.556 nan 8.290 nan 0.000 0.500 64 Y N -1.090 119.189 120.300 -0.035 0.000 2.634 64 Y HA 0.653 5.203 4.550 0.000 0.000 0.340 64 Y C -0.095 175.773 175.900 -0.053 0.000 1.058 64 Y CA -1.464 56.610 58.100 -0.044 0.000 1.081 64 Y CB 1.978 40.399 38.460 -0.065 0.000 1.295 64 Y HN 0.149 nan 8.280 nan 0.000 0.487 65 E N 1.093 121.361 120.200 0.113 0.000 2.316 65 E HA 0.592 4.942 4.350 0.000 0.000 0.254 65 E C -1.472 175.159 176.600 0.053 0.000 0.902 65 E CA -0.597 55.829 56.400 0.043 0.000 0.801 65 E CB 1.699 31.402 29.700 0.005 0.000 1.270 65 E HN 0.449 nan 8.360 nan 0.000 0.414 66 V N -0.998 118.929 119.914 0.022 0.000 3.159 66 V HA 0.693 4.813 4.120 0.000 0.000 0.308 66 V C -0.035 176.085 176.094 0.043 0.000 1.190 66 V CA -1.051 61.272 62.300 0.038 0.000 1.037 66 V CB 2.145 33.976 31.823 0.013 0.000 1.060 66 V HN 0.427 nan 8.190 nan 0.000 0.437 67 T N 2.599 117.213 114.554 0.100 0.000 2.779 67 T HA 0.675 5.025 4.350 0.000 0.000 0.296 67 T C 0.075 174.873 174.700 0.163 0.000 0.938 67 T CA 0.613 62.774 62.100 0.102 0.000 1.119 67 T CB 0.672 69.600 68.868 0.101 0.000 0.891 67 T HN 1.406 nan 8.240 nan 0.000 0.526 68 A N 3.936 126.822 122.820 0.109 0.000 2.343 68 A HA 0.583 4.903 4.320 0.000 0.000 0.308 68 A C -0.976 176.644 177.584 0.060 0.000 1.092 68 A CA -0.764 51.359 52.037 0.143 0.000 0.751 68 A CB 0.717 19.784 19.000 0.111 0.000 1.203 68 A HN 0.819 nan 8.150 nan 0.000 0.452 69 Y N 2.628 122.872 120.300 -0.093 0.000 2.411 69 Y HA 0.475 5.025 4.550 0.000 0.000 0.333 69 Y C -0.044 175.726 175.900 -0.218 0.000 1.186 69 Y CA 0.016 57.986 58.100 -0.216 0.000 1.381 69 Y CB 0.477 38.683 38.460 -0.424 0.000 1.273 69 Y HN 0.527 nan 8.280 nan 0.000 0.546 70 I N 9.162 129.168 120.570 -0.941 0.000 2.337 70 I HA 0.291 4.461 4.170 0.000 0.000 0.285 70 I C -2.214 173.530 176.117 -0.621 0.000 1.041 70 I CA -2.068 58.872 61.300 -0.601 0.000 1.199 70 I CB 0.847 38.479 38.000 -0.613 0.000 1.370 70 I HN 0.466 nan 8.210 nan 0.000 0.470 71 P HA 0.414 nan 4.420 nan 0.000 0.279 71 P C 0.175 177.643 177.300 0.279 0.000 1.282 71 P CA 0.247 63.538 63.100 0.317 0.000 0.788 71 P CB 1.149 33.147 31.700 0.496 0.000 1.139 72 G N -0.023 109.003 108.800 0.378 0.000 2.699 72 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 72 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 72 G C 0.566 175.471 174.900 0.007 0.000 1.301 72 G CA -0.309 44.846 45.100 0.090 0.000 0.816 72 G HN 0.438 nan 8.290 nan 0.000 0.595 73 E N 0.182 120.339 120.200 -0.072 0.000 2.000 73 E HA 0.051 4.401 4.350 0.000 0.000 0.199 73 E C 1.643 178.253 176.600 0.017 0.000 1.011 73 E CA 1.938 58.317 56.400 -0.035 0.000 0.836 73 E CB -0.534 29.131 29.700 -0.058 0.000 0.778 73 E HN 1.252 nan 8.360 nan 0.000 0.462 74 G N 0.137 108.951 108.800 0.025 0.000 2.533 74 G HA2 0.494 4.454 3.960 0.000 0.000 0.304 74 G HA3 0.494 4.454 3.960 0.000 0.000 0.304 74 G C -0.942 174.011 174.900 0.088 0.000 1.263 74 G CA -0.535 44.591 45.100 0.043 0.000 0.964 74 G HN 0.290 nan 8.290 nan 0.000 0.479 75 H N -0.356 118.703 119.070 -0.019 0.000 2.855 75 H HA 0.490 5.046 4.556 0.000 0.000 0.363 75 H C -1.004 174.320 175.328 -0.008 0.000 1.185 75 H CA -1.062 54.979 56.048 -0.011 0.000 1.174 75 H CB 2.243 31.990 29.762 -0.025 0.000 1.857 75 H HN 0.480 nan 8.280 nan 0.000 0.565 76 N N 1.795 120.504 118.700 0.014 0.000 2.541 76 N HA 0.144 4.884 4.740 0.000 0.000 0.297 76 N C -0.976 174.584 175.510 0.084 0.000 1.503 76 N CA -0.355 52.676 53.050 -0.032 0.000 0.919 76 N CB 0.088 38.577 38.487 0.004 0.000 1.305 76 N HN 0.445 nan 8.380 nan 0.000 0.501 77 L N 1.129 122.522 121.223 0.285 0.000 2.259 77 L HA 0.321 4.661 4.340 0.000 0.000 0.288 77 L C 0.354 177.318 176.870 0.158 0.000 1.051 77 L CA -0.387 54.598 54.840 0.241 0.000 0.824 77 L CB 0.924 43.125 42.059 0.236 0.000 1.206 77 L HN 0.045 nan 8.230 nan 0.000 0.429 78 Q N 1.927 121.782 119.800 0.092 0.000 2.256 78 Q HA 0.189 4.529 4.340 0.000 0.000 0.232 78 Q C -0.216 175.821 176.000 0.063 0.000 0.965 78 Q CA -0.607 55.239 55.803 0.071 0.000 0.908 78 Q CB 1.353 30.131 28.738 0.067 0.000 1.209 78 Q HN 0.447 nan 8.270 nan 0.000 0.489 79 E N 1.690 121.912 120.200 0.037 0.000 2.323 79 E HA -0.063 4.287 4.350 0.000 0.000 0.313 79 E C -0.460 176.087 176.600 -0.088 0.000 1.236 79 E CA 0.293 56.670 56.400 -0.038 0.000 1.333 79 E CB -0.074 29.589 29.700 -0.063 0.000 1.138 79 E HN 0.482 nan 8.360 nan 0.000 0.492 80 H N -1.412 117.663 119.070 0.010 0.000 1.949 80 H HA -0.046 4.510 4.556 0.000 0.000 0.130 80 H C -0.413 174.914 175.328 -0.001 0.000 1.011 80 H CA 0.110 56.159 56.048 0.001 0.000 0.492 80 H CB -0.247 29.515 29.762 -0.000 0.000 0.687 80 H HN 0.282 nan 8.280 nan 0.000 0.302 81 S N 0.980 116.748 115.700 0.114 0.000 2.562 81 S HA 0.520 4.990 4.470 0.000 0.000 0.275 81 S C 0.741 175.369 174.600 0.047 0.000 1.281 81 S CA -0.670 57.576 58.200 0.076 0.000 1.045 81 S CB 2.561 65.806 63.200 0.075 0.000 0.962 81 S HN 0.080 nan 8.310 nan 0.000 0.503 82 V N 2.253 122.180 119.914 0.022 0.000 2.811 82 V HA 0.545 4.665 4.120 0.000 0.000 0.302 82 V C 0.398 176.522 176.094 0.050 0.000 1.063 82 V CA -0.335 61.945 62.300 -0.033 0.000 1.088 82 V CB 0.906 32.636 31.823 -0.155 0.000 0.982 82 V HN 0.798 nan 8.190 nan 0.000 0.485 83 V N 4.127 124.082 119.914 0.069 0.000 3.167 83 V HA 0.506 4.626 4.120 0.000 0.000 0.293 83 V C -1.635 174.637 176.094 0.297 0.000 1.379 83 V CA -0.682 61.745 62.300 0.211 0.000 1.019 83 V CB 2.349 34.236 31.823 0.106 0.000 1.115 83 V HN 0.761 nan 8.190 nan 0.000 0.442 84 L N 4.979 126.384 121.223 0.304 0.000 2.287 84 L HA 0.714 5.054 4.340 0.000 0.000 0.287 84 L C -0.636 176.318 176.870 0.139 0.000 1.022 84 L CA 0.273 55.237 54.840 0.208 0.000 0.814 84 L CB 1.201 43.250 42.059 -0.017 0.000 1.217 84 L HN 0.612 nan 8.230 nan 0.000 0.420 85 I N 5.027 125.699 120.570 0.170 0.000 2.676 85 I HA 0.654 4.824 4.170 0.000 0.000 0.309 85 I C -0.001 176.315 176.117 0.331 0.000 0.990 85 I CA -0.080 61.339 61.300 0.198 0.000 1.168 85 I CB 1.446 39.499 38.000 0.088 0.000 1.343 85 I HN 0.778 nan 8.210 nan 0.000 0.482 86 R N 2.778 123.498 120.500 0.366 0.000 2.781 86 R HA 0.752 5.092 4.340 0.000 0.000 0.269 86 R C -0.434 176.025 176.300 0.265 0.000 1.025 86 R CA -1.040 55.268 56.100 0.347 0.000 0.914 86 R CB 0.630 31.192 30.300 0.437 0.000 1.236 86 R HN 0.660 nan 8.270 nan 0.000 0.465 87 G N -0.691 108.160 108.800 0.084 0.000 2.630 87 G HA2 0.383 4.343 3.960 0.000 0.000 0.236 87 G HA3 0.383 4.343 3.960 0.000 0.000 0.236 87 G C 0.198 175.059 174.900 -0.066 0.000 1.248 87 G CA 0.032 45.110 45.100 -0.036 0.000 0.844 87 G HN 1.136 nan 8.290 nan 0.000 0.588 88 G N 0.830 109.553 108.800 -0.128 0.000 2.258 88 G HA2 0.107 4.067 3.960 0.000 0.000 0.182 88 G HA3 0.107 4.067 3.960 0.000 0.000 0.182 88 G C -0.153 174.786 174.900 0.066 0.000 1.790 88 G CA -0.841 44.184 45.100 -0.125 0.000 1.128 88 G HN 0.754 nan 8.290 nan 0.000 0.606 89 R N -0.378 120.095 120.500 -0.046 0.000 2.726 89 R HA 0.580 4.920 4.340 0.000 0.000 0.272 89 R C 0.023 176.345 176.300 0.038 0.000 1.097 89 R CA -0.378 55.704 56.100 -0.030 0.000 1.198 89 R CB 1.244 31.497 30.300 -0.078 0.000 1.114 89 R HN 0.243 nan 8.270 nan 0.000 0.550 90 V N 2.801 122.704 119.914 -0.019 0.000 2.327 90 V HA 0.044 4.164 4.120 0.000 0.000 0.272 90 V C 0.800 176.848 176.094 -0.077 0.000 1.019 90 V CA -0.548 61.694 62.300 -0.096 0.000 0.814 90 V CB 0.972 32.647 31.823 -0.246 0.000 1.040 90 V HN 0.733 nan 8.190 nan 0.000 0.440 91 K N 2.923 123.286 120.400 -0.061 0.000 2.169 91 K HA -0.284 4.036 4.320 0.000 0.000 0.213 91 K C 1.351 177.930 176.600 -0.036 0.000 1.050 91 K CA 2.593 58.854 56.287 -0.044 0.000 0.935 91 K CB -0.068 32.408 32.500 -0.041 0.000 0.722 91 K HN 0.654 nan 8.250 nan 0.000 0.468 92 D N -0.405 119.967 120.400 -0.046 0.000 2.084 92 D HA -0.040 4.600 4.640 0.000 0.000 0.196 92 D C 0.183 176.479 176.300 -0.008 0.000 0.985 92 D CA 1.108 55.093 54.000 -0.025 0.000 0.826 92 D CB -0.010 40.774 40.800 -0.026 0.000 0.978 92 D HN 0.264 nan 8.370 nan 0.000 0.456 93 L N 1.977 123.197 121.223 -0.005 0.000 2.282 93 L HA 0.362 4.702 4.340 0.000 0.000 0.287 93 L C -2.273 174.608 176.870 0.018 0.000 1.075 93 L CA -1.850 53.002 54.840 0.021 0.000 0.839 93 L CB 0.696 42.786 42.059 0.052 0.000 1.219 93 L HN -0.251 nan 8.230 nan 0.000 0.434 94 P HA 0.099 nan 4.420 nan 0.000 0.270 94 P C 0.930 178.248 177.300 0.029 0.000 1.223 94 P CA 0.307 63.417 63.100 0.015 0.000 0.785 94 P CB 0.793 32.501 31.700 0.013 0.000 0.923 95 G N -0.068 108.751 108.800 0.032 0.000 2.147 95 G HA2 -0.158 3.802 3.960 0.000 0.000 0.244 95 G HA3 -0.158 3.802 3.960 0.000 0.000 0.244 95 G C -0.262 174.685 174.900 0.079 0.000 1.005 95 G CA -0.018 45.114 45.100 0.054 0.000 0.713 95 G HN 0.495 nan 8.290 nan 0.000 0.515 96 V N -0.290 119.663 119.914 0.065 0.000 2.398 96 V HA 0.487 4.607 4.120 0.000 0.000 0.282 96 V C 0.777 176.897 176.094 0.043 0.000 1.014 96 V CA -0.656 61.702 62.300 0.097 0.000 0.838 96 V CB 1.223 33.103 31.823 0.095 0.000 1.018 96 V HN 0.354 nan 8.190 nan 0.000 0.432 97 R N 2.057 122.558 120.500 0.002 0.000 2.397 97 R HA 0.356 4.696 4.340 0.000 0.000 0.241 97 R C -0.711 175.261 176.300 -0.548 0.000 0.914 97 R CA 0.124 56.021 56.100 -0.339 0.000 1.071 97 R CB 0.511 30.442 30.300 -0.614 0.000 1.116 97 R HN 0.620 nan 8.270 nan 0.000 0.524 98 Y N -1.042 119.339 120.300 0.135 0.000 2.576 98 Y HA 0.437 4.987 4.550 0.000 0.000 0.346 98 Y C -0.048 176.009 175.900 0.261 0.000 1.018 98 Y CA -1.481 56.729 58.100 0.183 0.000 1.050 98 Y CB 1.032 39.559 38.460 0.112 0.000 1.280 98 Y HN -0.131 nan 8.280 nan 0.000 0.474 99 H N 0.521 119.739 119.070 0.246 0.000 2.573 99 H HA 0.569 5.125 4.556 0.000 0.000 0.351 99 H C -0.936 174.495 175.328 0.172 0.000 1.163 99 H CA -0.817 55.358 56.048 0.211 0.000 1.205 99 H CB 1.306 31.165 29.762 0.161 0.000 1.605 99 H HN 0.453 nan 8.280 nan 0.000 0.525 100 I N 1.306 121.987 120.570 0.184 0.000 2.612 100 I HA 0.059 4.229 4.170 0.000 0.000 0.295 100 I C 0.003 176.194 176.117 0.122 0.000 1.011 100 I CA -0.254 61.115 61.300 0.116 0.000 1.326 100 I CB 1.177 39.195 38.000 0.029 0.000 1.427 100 I HN 0.309 nan 8.210 nan 0.000 0.537 101 V N 6.716 126.673 119.914 0.071 0.000 2.222 101 V HA 0.199 4.319 4.120 0.000 0.000 0.253 101 V C 0.401 176.491 176.094 -0.006 0.000 1.210 101 V CA -0.792 61.514 62.300 0.011 0.000 1.079 101 V CB -0.706 31.061 31.823 -0.093 0.000 1.265 101 V HN 0.486 nan 8.190 nan 0.000 0.494 102 R N 3.531 124.052 120.500 0.036 0.000 3.236 102 R HA 0.086 4.426 4.340 0.000 0.000 0.350 102 R C 1.283 177.597 176.300 0.023 0.000 0.770 102 R CA 0.850 56.987 56.100 0.062 0.000 1.049 102 R CB -0.630 29.763 30.300 0.155 0.000 0.909 102 R HN 0.953 nan 8.270 nan 0.000 0.381 103 G N 0.564 109.361 108.800 -0.005 0.000 3.033 103 G HA2 -0.187 3.773 3.960 0.000 0.000 0.208 103 G HA3 -0.187 3.773 3.960 0.000 0.000 0.208 103 G C -0.369 174.471 174.900 -0.099 0.000 1.006 103 G CA -0.338 44.739 45.100 -0.037 0.000 0.808 103 G HN 0.329 nan 8.290 nan 0.000 0.499 104 V N 1.591 121.408 119.914 -0.162 0.000 2.513 104 V HA 0.745 4.865 4.120 0.000 0.000 0.299 104 V C 0.777 176.728 176.094 -0.239 0.000 1.035 104 V CA -0.080 62.019 62.300 -0.335 0.000 0.889 104 V CB 0.490 31.957 31.823 -0.593 0.000 0.988 104 V HN 0.559 nan 8.190 nan 0.000 0.440 105 Y N 1.352 121.637 120.300 -0.025 0.000 2.887 105 Y HA -0.389 4.161 4.550 0.000 0.000 0.467 105 Y C 1.504 177.404 175.900 0.000 0.000 1.195 105 Y CA 1.091 59.184 58.100 -0.012 0.000 2.530 105 Y CB -1.147 37.306 38.460 -0.011 0.000 1.224 105 Y HN 0.592 nan 8.280 nan 0.000 0.629 106 D N 0.740 121.275 120.400 0.226 0.000 2.262 106 D HA 0.223 4.863 4.640 0.000 0.000 0.212 106 D C 0.739 177.097 176.300 0.096 0.000 0.964 106 D CA 0.968 55.042 54.000 0.123 0.000 0.875 106 D CB -0.303 40.557 40.800 0.100 0.000 0.996 106 D HN 0.466 nan 8.370 nan 0.000 0.497 107 A N 1.353 124.232 122.820 0.099 0.000 2.618 107 A HA 0.439 4.759 4.320 0.000 0.000 0.293 107 A C 0.683 178.305 177.584 0.063 0.000 1.413 107 A CA -0.025 52.060 52.037 0.081 0.000 1.074 107 A CB -0.788 18.253 19.000 0.068 0.000 1.087 107 A HN 0.168 nan 8.150 nan 0.000 0.553 108 A N 2.743 125.601 122.820 0.063 0.000 2.466 108 A HA 0.518 4.838 4.320 0.000 0.000 0.238 108 A C 1.067 178.686 177.584 0.058 0.000 1.074 108 A CA 0.316 52.382 52.037 0.049 0.000 0.774 108 A CB -0.018 19.006 19.000 0.041 0.000 1.015 108 A HN 1.537 nan 8.150 nan 0.000 0.498 109 G N -0.213 108.617 108.800 0.051 0.000 2.527 109 G HA2 0.447 4.407 3.960 0.000 0.000 0.248 109 G HA3 0.447 4.407 3.960 0.000 0.000 0.248 109 G C 0.090 175.035 174.900 0.075 0.000 1.231 109 G CA -0.412 44.733 45.100 0.073 0.000 0.838 109 G HN 0.904 nan 8.290 nan 0.000 0.570 110 V N 2.097 122.072 119.914 0.101 0.000 2.814 110 V HA 0.020 4.140 4.120 0.000 0.000 0.307 110 V C 0.443 176.550 176.094 0.023 0.000 1.089 110 V CA 0.139 62.467 62.300 0.046 0.000 1.212 110 V CB 0.368 32.182 31.823 -0.016 0.000 0.912 110 V HN 0.625 nan 8.190 nan 0.000 0.497 111 K N 2.457 122.859 120.400 0.003 0.000 2.095 111 K HA 0.389 4.709 4.320 0.000 0.000 0.252 111 K C 0.162 176.753 176.600 -0.014 0.000 0.977 111 K CA -0.651 55.636 56.287 -0.000 0.000 0.900 111 K CB 0.909 33.408 32.500 -0.002 0.000 1.060 111 K HN 0.711 nan 8.250 nan 0.000 0.449 112 D N -0.421 119.973 120.400 -0.010 0.000 2.978 112 D HA -0.156 4.484 4.640 0.000 0.000 0.205 112 D C -0.034 176.253 176.300 -0.022 0.000 1.093 112 D CA 1.087 55.078 54.000 -0.015 0.000 1.006 112 D CB -0.328 40.460 40.800 -0.020 0.000 1.116 112 D HN 0.356 nan 8.370 nan 0.000 0.419 113 R N 0.529 121.015 120.500 -0.023 0.000 2.643 113 R HA 0.198 4.538 4.340 0.000 0.000 0.270 113 R C 1.495 177.794 176.300 -0.001 0.000 1.061 113 R CA 0.562 56.644 56.100 -0.030 0.000 1.107 113 R CB 0.632 30.921 30.300 -0.018 0.000 0.999 113 R HN 0.268 nan 8.270 nan 0.000 0.460 114 K N 1.305 121.706 120.400 0.002 0.000 2.598 114 K HA 0.130 4.450 4.320 0.000 0.000 0.214 114 K C 0.821 177.436 176.600 0.025 0.000 1.575 114 K CA -0.369 55.926 56.287 0.013 0.000 1.042 114 K CB 0.655 33.158 32.500 0.005 0.000 1.338 114 K HN 0.259 nan 8.250 nan 0.000 0.590 115 K N 1.525 121.942 120.400 0.029 0.000 2.558 115 K HA 0.188 4.508 4.320 0.000 0.000 0.191 115 K C 0.841 177.487 176.600 0.077 0.000 1.085 115 K CA 0.376 56.689 56.287 0.044 0.000 1.163 115 K CB -0.503 32.019 32.500 0.037 0.000 1.559 115 K HN -0.208 nan 8.250 nan 0.000 0.466 116 S N 2.942 118.713 115.700 0.119 0.000 3.988 116 S HA 0.073 4.543 4.470 0.000 0.000 0.180 116 S C 1.132 175.869 174.600 0.228 0.000 1.242 116 S CA 0.121 58.421 58.200 0.166 0.000 0.947 116 S CB -0.478 62.861 63.200 0.231 0.000 1.519 116 S HN 0.201 nan 8.310 nan 0.000 0.439 117 R N 1.128 121.713 120.500 0.143 0.000 2.148 117 R HA -0.068 4.272 4.340 0.000 0.000 0.223 117 R C 2.602 178.957 176.300 0.092 0.000 1.088 117 R CA 1.271 57.453 56.100 0.137 0.000 0.985 117 R CB -0.334 30.015 30.300 0.081 0.000 0.880 117 R HN 0.637 nan 8.270 nan 0.000 0.451 118 S N 1.168 116.896 115.700 0.047 0.000 2.383 118 S HA -0.144 4.326 4.470 0.000 0.000 0.229 118 S C 0.686 175.269 174.600 -0.028 0.000 1.030 118 S CA 0.761 58.965 58.200 0.007 0.000 1.002 118 S CB -0.083 63.115 63.200 -0.004 0.000 0.829 118 S HN 0.172 nan 8.310 nan 0.000 0.467 119 K N 0.069 120.431 120.400 -0.064 0.000 2.118 119 K HA 0.379 4.699 4.320 0.000 0.000 0.264 119 K C -0.419 176.061 176.600 -0.200 0.000 1.000 119 K CA -0.320 55.807 56.287 -0.267 0.000 0.929 119 K CB 0.149 32.377 32.500 -0.454 0.000 1.021 119 K HN 0.337 nan 8.250 nan 0.000 0.463 120 Y N -0.634 119.688 120.300 0.038 0.000 4.907 120 Y HA -0.245 4.305 4.550 0.000 0.000 0.246 120 Y C 1.041 176.950 175.900 0.015 0.000 0.968 120 Y CA 0.370 58.491 58.100 0.035 0.000 1.961 120 Y CB -2.207 36.276 38.460 0.038 0.000 1.487 120 Y HN 1.079 nan 8.280 nan 0.000 0.575 121 G N 1.878 110.721 108.800 0.071 0.000 2.410 121 G HA2 -0.213 3.747 3.960 0.000 0.000 0.286 121 G HA3 -0.213 3.747 3.960 0.000 0.000 0.286 121 G C 0.287 175.216 174.900 0.049 0.000 0.884 121 G CA 1.045 46.165 45.100 0.034 0.000 1.130 121 G HN 1.118 nan 8.290 nan 0.000 0.492 122 T N -1.569 113.029 114.554 0.072 0.000 2.767 122 T HA 0.608 4.958 4.350 0.000 0.000 0.284 122 T C 0.584 175.305 174.700 0.035 0.000 0.973 122 T CA -1.047 61.085 62.100 0.054 0.000 0.996 122 T CB 1.958 70.864 68.868 0.064 0.000 0.927 122 T HN 0.226 nan 8.240 nan 0.000 0.456 123 K N 2.474 122.886 120.400 0.021 0.000 2.402 123 K HA 0.064 4.384 4.320 0.000 0.000 0.265 123 K C 0.424 177.034 176.600 0.016 0.000 0.978 123 K CA -0.197 56.098 56.287 0.014 0.000 0.913 123 K CB 0.459 32.964 32.500 0.009 0.000 0.954 123 K HN 0.731 nan 8.250 nan 0.000 0.511 124 K N 3.363 123.770 120.400 0.013 0.000 2.412 124 K HA 0.054 4.375 4.320 0.000 0.000 0.284 124 K C -1.939 174.668 176.600 0.011 0.000 1.046 124 K CA -1.263 55.032 56.287 0.013 0.000 0.999 124 K CB 0.238 32.744 32.500 0.010 0.000 0.941 124 K HN 0.310 nan 8.250 nan 0.000 0.474 125 P HA -0.097 nan 4.420 nan 0.000 0.264 125 P C -1.271 176.033 177.300 0.006 0.000 1.173 125 P CA 0.193 63.298 63.100 0.008 0.000 0.761 125 P CB 0.343 32.047 31.700 0.008 0.000 0.794 126 K N 1.939 122.342 120.400 0.005 0.000 2.278 126 K HA 0.065 4.385 4.320 0.000 0.000 0.237 126 K C 0.709 177.311 176.600 0.003 0.000 1.229 126 K CA 0.058 56.347 56.287 0.004 0.000 1.155 126 K CB -0.669 31.834 32.500 0.003 0.000 1.590 126 K HN 0.443 nan 8.250 nan 0.000 0.290 127 E N 1.122 121.324 120.200 0.004 0.000 2.053 127 E HA 0.187 4.537 4.350 0.000 0.000 0.297 127 E C -0.189 176.412 176.600 0.003 0.000 1.173 127 E CA -0.342 56.060 56.400 0.003 0.000 1.219 127 E CB -0.058 29.645 29.700 0.004 0.000 1.103 127 E HN 0.388 nan 8.360 nan 0.000 0.476 128 A N 0.000 122.821 122.820 0.002 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.038 52.037 0.002 0.000 0.836 128 A CB 0.000 19.001 19.000 0.002 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486