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 1odg_1_A DATA FIRST_RESID 23 DATA SEQUENCE AIEKRLASLL TGQGLAFRVQ DASLPGRPDF VVDEYRCVIF THGCFWHHHH DATA SEQUENCE CYLFKVPATR TEFWLEKIGK NVERDRRDIS RLQELGWRVL IVWECALRGR DATA SEQUENCE EKLTDEALTE RLEEWICGEG ASAQIDTQGI HLLA 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.612 177.584 0.047 0.000 1.274 23 A CA 0.000 52.069 52.037 0.053 0.000 0.836 23 A CB 0.000 19.034 19.000 0.057 0.000 0.831 24 I N -0.518 120.075 120.570 0.038 0.000 5.242 24 I HA 0.171 4.341 4.170 0.001 0.000 0.360 24 I C 1.047 177.173 176.117 0.014 0.000 1.201 24 I CA 1.118 62.434 61.300 0.026 0.000 1.527 24 I CB 0.018 38.028 38.000 0.016 0.000 1.769 24 I HN 0.231 nan 8.210 nan 0.000 0.603 25 E N 1.522 121.727 120.200 0.008 0.000 2.110 25 E HA -0.150 4.201 4.350 0.001 0.000 0.193 25 E C 1.826 178.546 176.600 0.201 0.000 0.988 25 E CA 1.471 57.870 56.400 -0.001 0.000 0.804 25 E CB 0.011 29.704 29.700 -0.012 0.000 0.745 25 E HN 0.407 nan 8.360 nan 0.000 0.458 26 K N 0.414 120.901 120.400 0.146 0.000 1.973 26 K HA -0.156 4.165 4.320 0.001 0.000 0.212 26 K C 2.186 178.850 176.600 0.108 0.000 1.047 26 K CA 1.373 57.742 56.287 0.136 0.000 0.937 26 K CB -0.238 32.317 32.500 0.092 0.000 0.721 26 K HN -0.079 nan 8.250 nan 0.000 0.440 27 R N 1.765 122.311 120.500 0.077 0.000 2.208 27 R HA -0.223 4.117 4.340 0.001 0.000 0.262 27 R C 1.908 178.248 176.300 0.066 0.000 1.166 27 R CA 1.773 57.909 56.100 0.060 0.000 0.987 27 R CB -0.847 29.482 30.300 0.048 0.000 0.887 27 R HN 0.298 nan 8.270 nan 0.000 0.459 28 L N -0.749 120.532 121.223 0.096 0.000 2.168 28 L HA 0.348 4.688 4.340 0.001 0.000 0.203 28 L C 2.183 179.128 176.870 0.124 0.000 1.078 28 L CA 1.820 56.733 54.840 0.121 0.000 0.780 28 L CB -0.836 41.304 42.059 0.135 0.000 0.939 28 L HN 0.224 nan 8.230 nan 0.000 0.451 29 A N -1.100 121.825 122.820 0.174 0.000 1.940 29 A HA -0.256 4.065 4.320 0.001 0.000 0.219 29 A C 2.510 180.017 177.584 -0.129 0.000 1.176 29 A CA 1.975 53.877 52.037 -0.224 0.000 0.631 29 A CB -1.209 17.747 19.000 -0.073 0.000 0.814 29 A HN 0.533 nan 8.150 nan 0.000 0.446 30 S N -0.420 115.280 115.700 0.001 0.000 2.400 30 S HA -0.129 4.342 4.470 0.001 0.000 0.232 30 S C 1.817 176.429 174.600 0.019 0.000 1.025 30 S CA 1.580 59.795 58.200 0.025 0.000 0.993 30 S CB -0.569 62.653 63.200 0.037 0.000 0.808 30 S HN 0.526 nan 8.310 nan 0.000 0.478 31 L N 0.487 121.712 121.223 0.004 0.000 2.131 31 L HA 0.048 4.389 4.340 0.001 0.000 0.206 31 L C 2.398 179.272 176.870 0.008 0.000 1.087 31 L CA 0.553 55.401 54.840 0.013 0.000 0.767 31 L CB -0.804 41.266 42.059 0.019 0.000 0.917 31 L HN 0.253 nan 8.230 nan 0.000 0.441 32 L N 0.196 121.381 121.223 -0.064 0.000 1.951 32 L HA -0.255 4.086 4.340 0.001 0.000 0.222 32 L C 2.684 179.633 176.870 0.131 0.000 1.078 32 L CA 2.114 56.913 54.840 -0.067 0.000 0.778 32 L CB -1.184 40.547 42.059 -0.547 0.000 0.893 32 L HN 0.263 nan 8.230 nan 0.000 0.436 33 T N -0.424 114.267 114.554 0.228 0.000 2.929 33 T HA -0.112 4.239 4.350 0.001 0.000 0.271 33 T C 1.731 176.483 174.700 0.088 0.000 1.085 33 T CA 1.012 63.215 62.100 0.172 0.000 1.125 33 T CB -0.555 68.390 68.868 0.128 0.000 0.874 33 T HN 0.618 nan 8.240 nan 0.000 0.494 34 G N 1.075 109.917 108.800 0.071 0.000 2.479 34 G HA2 -0.175 3.786 3.960 0.001 0.000 0.220 34 G HA3 -0.175 3.786 3.960 0.001 0.000 0.220 34 G C 1.279 176.210 174.900 0.052 0.000 1.115 34 G CA 0.518 45.648 45.100 0.050 0.000 0.757 34 G HN 0.417 nan 8.290 nan 0.000 0.560 35 Q N -0.422 119.418 119.800 0.067 0.000 2.155 35 Q HA 0.266 4.606 4.340 0.001 0.000 0.220 35 Q C 1.719 177.764 176.000 0.076 0.000 0.819 35 Q CA 0.406 56.251 55.803 0.070 0.000 1.032 35 Q CB 0.672 29.460 28.738 0.083 0.000 1.151 35 Q HN 0.444 nan 8.270 nan 0.000 0.487 36 G N 1.658 110.500 108.800 0.069 0.000 2.855 36 G HA2 -0.375 3.585 3.960 0.001 0.000 0.231 36 G HA3 -0.375 3.585 3.960 0.001 0.000 0.231 36 G C 0.460 175.404 174.900 0.074 0.000 1.242 36 G CA 0.358 45.489 45.100 0.051 0.000 0.789 36 G HN 0.412 nan 8.290 nan 0.000 0.517 37 L N 0.909 122.199 121.223 0.112 0.000 4.393 37 L HA 0.028 4.369 4.340 0.001 0.000 0.539 37 L C 1.289 178.258 176.870 0.165 0.000 1.009 37 L CA 0.433 55.366 54.840 0.154 0.000 0.545 37 L CB -0.656 41.532 42.059 0.214 0.000 0.724 37 L HN 0.937 nan 8.230 nan 0.000 1.058 38 A N 6.290 129.152 122.820 0.070 0.000 2.438 38 A HA 0.515 4.835 4.320 0.001 0.000 0.280 38 A C -0.348 177.299 177.584 0.104 0.000 1.160 38 A CA -0.120 51.917 52.037 -0.001 0.000 0.821 38 A CB -0.324 18.654 19.000 -0.037 0.000 1.101 38 A HN 0.591 nan 8.150 nan 0.000 0.515 39 F N 1.007 120.937 119.950 -0.033 0.000 2.591 39 F HA 0.790 5.318 4.527 0.002 0.000 0.309 39 F C -0.538 175.239 175.800 -0.039 0.000 1.098 39 F CA -1.181 56.803 58.000 -0.026 0.000 0.937 39 F CB 1.268 40.220 39.000 -0.080 0.000 1.250 39 F HN 0.608 nan 8.300 nan 0.000 0.447 40 R N 1.744 122.366 120.500 0.203 0.000 2.602 40 R HA 0.923 5.264 4.340 0.001 0.000 0.237 40 R C -1.560 174.899 176.300 0.264 0.000 1.219 40 R CA -0.774 55.393 56.100 0.112 0.000 1.121 40 R CB 1.715 32.062 30.300 0.077 0.000 1.408 40 R HN 0.704 nan 8.270 nan 0.000 0.559 41 V N 1.086 121.101 119.914 0.169 0.000 2.962 41 V HA 0.203 4.324 4.120 0.001 0.000 0.313 41 V C -1.080 175.072 176.094 0.096 0.000 1.099 41 V CA -1.017 61.409 62.300 0.210 0.000 0.971 41 V CB 1.870 33.832 31.823 0.231 0.000 1.028 41 V HN 0.924 nan 8.190 nan 0.000 0.430 42 Q N 1.683 121.522 119.800 0.064 0.000 2.363 42 Q HA -0.220 4.121 4.340 0.001 0.000 0.294 42 Q C -0.477 175.510 176.000 -0.022 0.000 1.219 42 Q CA 0.748 56.542 55.803 -0.015 0.000 0.955 42 Q CB -0.647 28.095 28.738 0.006 0.000 1.056 42 Q HN 0.706 nan 8.270 nan 0.000 0.297 43 D N 0.243 120.608 120.400 -0.059 0.000 2.233 43 D HA 0.421 5.062 4.640 0.001 0.000 0.240 43 D C 0.059 176.325 176.300 -0.057 0.000 1.074 43 D CA -0.226 53.743 54.000 -0.052 0.000 0.838 43 D CB 1.232 41.988 40.800 -0.072 0.000 1.124 43 D HN 0.405 nan 8.370 nan 0.000 0.475 44 A N 2.675 125.475 122.820 -0.032 0.000 2.302 44 A HA 0.081 4.402 4.320 0.001 0.000 0.219 44 A C 1.401 178.971 177.584 -0.023 0.000 1.243 44 A CA 0.421 52.443 52.037 -0.024 0.000 0.856 44 A CB -0.292 18.700 19.000 -0.013 0.000 0.893 44 A HN 0.462 nan 8.150 nan 0.000 0.491 45 S N -1.042 114.638 115.700 -0.033 0.000 2.524 45 S HA 0.416 4.887 4.470 0.001 0.000 0.215 45 S C 0.211 174.785 174.600 -0.044 0.000 0.986 45 S CA -0.274 57.912 58.200 -0.024 0.000 0.911 45 S CB -0.276 62.919 63.200 -0.009 0.000 0.805 45 S HN 0.301 nan 8.310 nan 0.000 0.501 46 L N 1.877 123.049 121.223 -0.086 0.000 2.346 46 L HA 0.586 4.927 4.340 0.001 0.000 0.276 46 L C -2.729 174.100 176.870 -0.067 0.000 1.006 46 L CA -2.771 51.987 54.840 -0.137 0.000 0.817 46 L CB 1.675 43.553 42.059 -0.302 0.000 1.272 46 L HN -0.101 nan 8.230 nan 0.000 0.421 47 P HA -0.023 nan 4.420 nan 0.000 0.269 47 P C 0.802 178.165 177.300 0.104 0.000 1.205 47 P CA 0.587 63.701 63.100 0.023 0.000 0.780 47 P CB 0.499 32.212 31.700 0.023 0.000 0.858 48 G N 1.761 110.630 108.800 0.115 0.000 2.200 48 G HA2 -0.410 3.551 3.960 0.001 0.000 0.267 48 G HA3 -0.410 3.551 3.960 0.001 0.000 0.267 48 G C 0.515 175.613 174.900 0.330 0.000 0.993 48 G CA 0.507 45.749 45.100 0.237 0.000 0.701 48 G HN 0.818 nan 8.290 nan 0.000 0.524 49 R N -0.709 119.861 120.500 0.117 0.000 2.590 49 R HA -0.173 4.168 4.340 0.001 0.000 0.245 49 R C -1.859 174.379 176.300 -0.103 0.000 0.853 49 R CA 0.671 56.773 56.100 0.002 0.000 0.659 49 R CB -0.915 29.390 30.300 0.008 0.000 1.580 49 R HN 0.387 nan 8.270 nan 0.000 0.531 50 P HA -0.086 nan 4.420 nan 0.000 0.271 50 P C 0.044 176.989 177.300 -0.591 0.000 1.228 50 P CA 0.032 62.522 63.100 -1.017 0.000 0.797 50 P CB 0.488 31.684 31.700 -0.840 0.000 0.914 51 D N -0.834 119.155 120.400 -0.686 0.000 2.431 51 D HA 0.112 4.752 4.640 0.001 0.000 0.235 51 D C 0.329 176.569 176.300 -0.100 0.000 0.980 51 D CA 1.021 54.758 54.000 -0.439 0.000 0.912 51 D CB 0.057 40.434 40.800 -0.706 0.000 1.056 51 D HN 0.338 nan 8.370 nan 0.000 0.494 52 F N 1.153 120.920 119.950 -0.305 0.000 2.493 52 F HA 0.452 4.979 4.527 0.001 0.000 0.329 52 F C -0.329 175.388 175.800 -0.138 0.000 1.126 52 F CA -1.111 56.771 58.000 -0.196 0.000 0.937 52 F CB 2.482 41.300 39.000 -0.303 0.000 1.146 52 F HN -0.423 nan 8.300 nan 0.000 0.442 53 V N 4.518 124.552 119.914 0.199 0.000 2.448 53 V HA 0.421 4.542 4.120 0.001 0.000 0.295 53 V C -0.505 175.764 176.094 0.292 0.000 1.025 53 V CA -0.742 61.649 62.300 0.152 0.000 0.859 53 V CB 1.991 33.843 31.823 0.048 0.000 0.988 53 V HN 0.459 nan 8.190 nan 0.000 0.431 54 V N 3.860 123.995 119.914 0.369 0.000 2.407 54 V HA 0.390 4.511 4.120 0.001 0.000 0.291 54 V C 0.380 176.662 176.094 0.313 0.000 1.018 54 V CA -0.368 62.133 62.300 0.334 0.000 0.842 54 V CB 1.626 33.649 31.823 0.334 0.000 0.996 54 V HN 0.873 nan 8.190 nan 0.000 0.426 55 D N 2.423 122.933 120.400 0.184 0.000 2.333 55 D HA -0.068 4.572 4.640 0.001 0.000 0.208 55 D C 1.657 177.915 176.300 -0.070 0.000 0.984 55 D CA 0.520 54.561 54.000 0.067 0.000 0.873 55 D CB 0.562 41.394 40.800 0.052 0.000 0.935 55 D HN 0.781 nan 8.370 nan 0.000 0.521 56 E N -0.627 119.509 120.200 -0.106 0.000 2.510 56 E HA -0.176 4.175 4.350 0.001 0.000 0.202 56 E C 0.157 176.291 176.600 -0.777 0.000 1.072 56 E CA 0.954 57.120 56.400 -0.390 0.000 0.883 56 E CB 0.123 29.602 29.700 -0.370 0.000 0.818 56 E HN 0.282 nan 8.360 nan 0.000 0.548 57 Y N -2.078 118.207 120.300 -0.025 0.000 2.922 57 Y HA 0.259 4.810 4.550 0.001 0.000 0.294 57 Y C 0.013 175.831 175.900 -0.137 0.000 0.979 57 Y CA -0.350 57.703 58.100 -0.077 0.000 1.228 57 Y CB 0.560 38.979 38.460 -0.069 0.000 1.425 57 Y HN -0.130 nan 8.280 nan 0.000 0.588 58 R N 0.933 121.380 120.500 -0.088 0.000 3.418 58 R HA -0.163 4.177 4.340 0.001 0.000 0.274 58 R C -1.175 175.006 176.300 -0.197 0.000 1.108 58 R CA 0.458 56.280 56.100 -0.463 0.000 0.741 58 R CB -2.029 27.978 30.300 -0.489 0.000 1.223 58 R HN 0.441 nan 8.270 nan 0.000 0.434 59 C N -1.792 117.722 119.300 0.356 0.000 2.994 59 C HA 0.936 5.397 4.460 0.001 0.000 0.304 59 C C 0.297 175.712 174.990 0.707 0.000 1.273 59 C CA -0.556 58.850 59.018 0.646 0.000 1.537 59 C CB 2.018 29.990 27.740 0.387 0.000 2.001 59 C HN 0.636 nan 8.230 nan 0.000 0.471 60 V N -0.034 120.177 119.914 0.496 0.000 2.823 60 V HA 0.776 4.896 4.120 0.001 0.000 0.312 60 V C -0.621 175.526 176.094 0.089 0.000 1.072 60 V CA -0.618 61.766 62.300 0.140 0.000 0.937 60 V CB 1.418 33.129 31.823 -0.187 0.000 1.013 60 V HN 0.995 nan 8.190 nan 0.000 0.430 61 I N 2.664 123.173 120.570 -0.101 0.000 2.863 61 I HA 0.659 4.829 4.170 0.001 0.000 0.311 61 I C -1.062 174.722 176.117 -0.556 0.000 1.026 61 I CA -0.563 60.626 61.300 -0.185 0.000 1.077 61 I CB 2.223 40.160 38.000 -0.105 0.000 1.262 61 I HN 0.579 nan 8.210 nan 0.000 0.461 62 F N 0.691 120.355 119.950 -0.478 0.000 2.569 62 F HA 0.318 4.846 4.527 0.002 0.000 0.312 62 F C 0.073 175.417 175.800 -0.760 0.000 1.109 62 F CA -0.665 56.920 58.000 -0.692 0.000 0.919 62 F CB 2.311 40.755 39.000 -0.926 0.000 1.211 62 F HN 0.290 nan 8.300 nan 0.000 0.446 63 T N -0.962 113.264 114.554 -0.547 0.000 3.332 63 T HA 0.330 4.681 4.350 0.001 0.000 0.385 63 T C -0.683 173.818 174.700 -0.331 0.000 1.695 63 T CA -0.672 61.163 62.100 -0.442 0.000 1.397 63 T CB -0.614 68.006 68.868 -0.412 0.000 1.100 63 T HN 0.374 nan 8.240 nan 0.000 0.669 64 H N 1.671 120.477 119.070 -0.440 0.000 2.646 64 H HA 0.468 5.025 4.556 0.001 0.000 0.325 64 H C 1.188 176.349 175.328 -0.278 0.000 1.075 64 H CA -0.280 55.442 56.048 -0.543 0.000 1.421 64 H CB 1.012 30.152 29.762 -1.037 0.000 1.461 64 H HN 0.809 nan 8.280 nan 0.000 0.525 65 G N 1.292 110.118 108.800 0.042 0.000 2.398 65 G HA2 0.029 3.989 3.960 0.001 0.000 0.246 65 G HA3 0.029 3.989 3.960 0.001 0.000 0.246 65 G C 0.979 175.981 174.900 0.170 0.000 1.289 65 G CA -0.549 44.629 45.100 0.131 0.000 0.869 65 G HN 0.838 nan 8.290 nan 0.000 0.543 66 C N 2.137 121.544 119.300 0.178 0.000 2.409 66 C HA -0.096 4.365 4.460 0.001 0.000 0.284 66 C C 2.222 177.369 174.990 0.263 0.000 1.354 66 C CA 0.661 59.821 59.018 0.237 0.000 1.787 66 C CB -1.256 26.563 27.740 0.132 0.000 1.900 66 C HN 0.771 nan 8.230 nan 0.000 0.520 67 F N 0.170 120.106 119.950 -0.024 0.000 2.123 67 F HA 0.046 4.574 4.527 0.001 0.000 0.289 67 F C 1.999 177.873 175.800 0.123 0.000 1.099 67 F CA 0.895 58.869 58.000 -0.043 0.000 1.234 67 F CB -0.993 37.712 39.000 -0.492 0.000 1.034 67 F HN 0.315 nan 8.300 nan 0.000 0.479 68 W N 0.127 121.444 121.300 0.027 0.000 2.364 68 W HA -0.179 4.481 4.660 0.001 0.000 0.281 68 W C 1.538 178.043 176.519 -0.024 0.000 1.219 68 W CA 1.438 58.725 57.345 -0.096 0.000 1.220 68 W CB -0.633 28.930 29.460 0.170 0.000 1.127 68 W HN 0.164 nan 8.180 nan 0.000 0.556 69 H N -1.236 117.907 119.070 0.122 0.000 2.469 69 H HA 0.080 4.637 4.556 0.001 0.000 0.286 69 H C -0.079 175.280 175.328 0.052 0.000 1.106 69 H CA -0.255 55.830 56.048 0.062 0.000 1.055 69 H CB -0.571 29.207 29.762 0.026 0.000 1.618 69 H HN 0.130 nan 8.280 nan 0.000 0.559 70 H N 1.548 120.543 119.070 -0.124 0.000 2.385 70 H HA -0.244 4.312 4.556 0.001 0.000 0.319 70 H C -0.424 174.539 175.328 -0.608 0.000 0.985 70 H CA 0.445 56.131 56.048 -0.605 0.000 1.067 70 H CB -1.301 28.094 29.762 -0.612 0.000 1.610 70 H HN 0.665 nan 8.280 nan 0.000 0.361 71 H N 2.832 121.492 119.070 -0.684 0.000 2.620 71 H HA 0.062 4.619 4.556 0.002 0.000 0.313 71 H C 0.445 175.276 175.328 -0.829 0.000 1.075 71 H CA -0.834 54.688 56.048 -0.875 0.000 1.397 71 H CB 0.559 29.841 29.762 -0.800 0.000 1.446 71 H HN 0.450 nan 8.280 nan 0.000 0.493 72 H N 5.483 124.147 119.070 -0.676 0.000 3.319 72 H HA 0.040 4.597 4.556 0.002 0.000 0.213 72 H C 0.426 175.396 175.328 -0.597 0.000 1.782 72 H CA 0.052 55.766 56.048 -0.557 0.000 1.339 72 H CB -1.048 28.477 29.762 -0.395 0.000 1.651 72 H HN 0.462 nan 8.280 nan 0.000 0.622 73 C N -0.566 118.431 119.300 -0.505 0.000 2.822 73 C HA 0.312 4.773 4.460 0.001 0.000 0.341 73 C C 2.116 177.005 174.990 -0.168 0.000 1.301 73 C CA -1.077 57.697 59.018 -0.406 0.000 1.706 73 C CB 0.252 27.653 27.740 -0.564 0.000 2.178 73 C HN 0.621 nan 8.230 nan 0.000 0.481 74 Y N 0.572 120.819 120.300 -0.088 0.000 2.315 74 Y HA 0.050 4.601 4.550 0.001 0.000 0.288 74 Y C 1.463 177.340 175.900 -0.037 0.000 1.154 74 Y CA 1.417 59.487 58.100 -0.050 0.000 1.229 74 Y CB -0.788 37.644 38.460 -0.047 0.000 0.980 74 Y HN 0.549 nan 8.280 nan 0.000 0.540 75 L N -0.468 120.298 121.223 -0.762 0.000 2.599 75 L HA 0.050 4.390 4.340 0.001 0.000 0.230 75 L C 0.023 176.768 176.870 -0.208 0.000 1.141 75 L CA -0.120 54.403 54.840 -0.528 0.000 0.877 75 L CB -0.267 41.445 42.059 -0.579 0.000 1.009 75 L HN 0.226 nan 8.230 nan 0.000 0.447 76 F N 1.944 121.752 119.950 -0.236 0.000 2.405 76 F HA 0.502 5.030 4.527 0.001 0.000 0.355 76 F C 0.224 175.956 175.800 -0.114 0.000 1.121 76 F CA -0.630 57.280 58.000 -0.149 0.000 1.112 76 F CB 0.427 39.298 39.000 -0.215 0.000 1.126 76 F HN -0.279 nan 8.300 nan 0.000 0.481 77 K N 5.735 125.520 120.400 -1.026 0.000 2.578 77 K HA 0.655 4.976 4.320 0.001 0.000 0.250 77 K C -1.458 174.637 176.600 -0.841 0.000 0.955 77 K CA -0.637 55.185 56.287 -0.775 0.000 0.825 77 K CB 0.891 33.113 32.500 -0.463 0.000 1.151 77 K HN 0.576 nan 8.250 nan 0.000 0.432 78 V N 4.793 124.350 119.914 -0.595 0.000 2.540 78 V HA 0.121 4.242 4.120 0.001 0.000 0.297 78 V C -1.819 174.150 176.094 -0.209 0.000 1.024 78 V CA -0.839 61.310 62.300 -0.251 0.000 1.105 78 V CB 0.665 32.492 31.823 0.006 0.000 0.938 78 V HN 0.828 nan 8.190 nan 0.000 0.482 79 P HA 0.194 nan 4.420 nan 0.000 0.270 79 P C 0.117 177.389 177.300 -0.046 0.000 1.223 79 P CA -0.164 62.805 63.100 -0.219 0.000 0.785 79 P CB 0.650 32.124 31.700 -0.377 0.000 0.923 80 A N 0.640 123.438 122.820 -0.037 0.000 2.345 80 A HA 0.234 4.555 4.320 0.001 0.000 0.225 80 A C 0.394 178.015 177.584 0.061 0.000 1.243 80 A CA 0.535 52.580 52.037 0.013 0.000 0.875 80 A CB -0.329 18.662 19.000 -0.015 0.000 0.929 80 A HN 0.497 nan 8.150 nan 0.000 0.502 81 T N -0.149 114.471 114.554 0.110 0.000 2.876 81 T HA 0.459 4.809 4.350 0.001 0.000 0.289 81 T C 0.107 174.981 174.700 0.289 0.000 1.014 81 T CA -0.656 61.537 62.100 0.155 0.000 0.986 81 T CB 1.171 70.122 68.868 0.137 0.000 1.021 81 T HN 0.427 nan 8.240 nan 0.000 0.458 82 R N 1.060 121.695 120.500 0.225 0.000 3.484 82 R HA -0.217 4.124 4.340 0.001 0.000 0.260 82 R C 1.289 177.852 176.300 0.437 0.000 1.053 82 R CA 0.680 56.940 56.100 0.267 0.000 0.703 82 R CB -2.524 27.877 30.300 0.169 0.000 1.089 82 R HN 0.765 nan 8.270 nan 0.000 0.459 83 T N 0.543 115.297 114.554 0.334 0.000 2.564 83 T HA -0.309 4.042 4.350 0.001 0.000 0.264 83 T C 1.590 176.483 174.700 0.321 0.000 1.100 83 T CA 1.779 64.072 62.100 0.322 0.000 1.171 83 T CB -0.164 68.818 68.868 0.191 0.000 0.863 83 T HN 0.580 nan 8.240 nan 0.000 0.430 84 E N -0.144 120.192 120.200 0.226 0.000 2.171 84 E HA -0.179 4.172 4.350 0.001 0.000 0.197 84 E C 1.911 178.615 176.600 0.174 0.000 0.997 84 E CA 1.140 57.642 56.400 0.170 0.000 0.810 84 E CB -0.229 29.545 29.700 0.123 0.000 0.738 84 E HN 0.645 nan 8.360 nan 0.000 0.467 85 F N -1.065 118.921 119.950 0.061 0.000 2.259 85 F HA -0.096 4.431 4.527 0.001 0.000 0.298 85 F C 1.386 177.144 175.800 -0.069 0.000 1.088 85 F CA 1.109 59.073 58.000 -0.060 0.000 1.358 85 F CB -0.234 38.664 39.000 -0.170 0.000 1.040 85 F HN 0.029 nan 8.300 nan 0.000 0.505 86 W N 0.263 121.623 121.300 0.099 0.000 2.539 86 W HA 0.080 4.741 4.660 0.001 0.000 0.281 86 W C 2.179 178.677 176.519 -0.034 0.000 1.220 86 W CA 0.461 57.807 57.345 0.002 0.000 1.332 86 W CB -0.275 29.356 29.460 0.285 0.000 1.095 86 W HN -0.091 nan 8.180 nan 0.000 0.571 87 L N 0.180 121.569 121.223 0.277 0.000 2.083 87 L HA -0.198 4.143 4.340 0.001 0.000 0.209 87 L C 2.175 179.054 176.870 0.015 0.000 1.083 87 L CA 1.409 56.345 54.840 0.159 0.000 0.752 87 L CB -0.541 41.608 42.059 0.149 0.000 0.899 87 L HN -0.020 nan 8.230 nan 0.000 0.433 88 E N 0.083 120.259 120.200 -0.040 0.000 2.112 88 E HA -0.196 4.154 4.350 0.001 0.000 0.190 88 E C 2.131 178.628 176.600 -0.172 0.000 0.979 88 E CA 0.842 57.181 56.400 -0.103 0.000 0.814 88 E CB 0.078 29.720 29.700 -0.098 0.000 0.762 88 E HN 0.175 nan 8.360 nan 0.000 0.460 89 K N 0.362 120.592 120.400 -0.284 0.000 2.057 89 K HA -0.142 4.178 4.320 0.001 0.000 0.207 89 K C 1.993 178.487 176.600 -0.177 0.000 1.049 89 K CA 1.252 57.343 56.287 -0.326 0.000 0.931 89 K CB -0.148 31.997 32.500 -0.591 0.000 0.714 89 K HN 0.146 nan 8.250 nan 0.000 0.440 90 I N 0.716 121.235 120.570 -0.085 0.000 2.163 90 I HA -0.191 3.980 4.170 0.001 0.000 0.240 90 I C 2.500 178.536 176.117 -0.134 0.000 1.081 90 I CA 1.350 62.608 61.300 -0.070 0.000 1.353 90 I CB -0.744 37.262 38.000 0.010 0.000 1.054 90 I HN 0.396 nan 8.210 nan 0.000 0.407 91 G N 0.940 109.656 108.800 -0.140 0.000 2.513 91 G HA2 -0.308 3.653 3.960 0.001 0.000 0.219 91 G HA3 -0.308 3.653 3.960 0.001 0.000 0.219 91 G C 1.704 176.516 174.900 -0.146 0.000 1.160 91 G CA 0.919 45.925 45.100 -0.157 0.000 0.767 91 G HN 0.327 nan 8.290 nan 0.000 0.571 92 K N 0.204 120.517 120.400 -0.145 0.000 2.211 92 K HA -0.068 4.253 4.320 0.001 0.000 0.204 92 K C 2.318 178.816 176.600 -0.170 0.000 1.047 92 K CA 0.846 57.048 56.287 -0.143 0.000 0.935 92 K CB -0.103 32.312 32.500 -0.142 0.000 0.728 92 K HN 0.263 nan 8.250 nan 0.000 0.452 93 N N 0.509 119.083 118.700 -0.211 0.000 2.080 93 N HA -0.125 4.616 4.740 0.001 0.000 0.189 93 N C 1.939 177.271 175.510 -0.296 0.000 1.036 93 N CA 1.070 53.935 53.050 -0.308 0.000 0.846 93 N CB -0.290 37.958 38.487 -0.398 0.000 1.015 93 N HN -0.073 nan 8.380 nan 0.000 0.423 94 V N 2.111 121.893 119.914 -0.221 0.000 2.252 94 V HA -0.239 3.882 4.120 0.001 0.000 0.249 94 V C 2.299 178.322 176.094 -0.119 0.000 1.056 94 V CA 1.662 63.877 62.300 -0.141 0.000 1.022 94 V CB -0.569 31.193 31.823 -0.101 0.000 0.641 94 V HN 0.337 nan 8.190 nan 0.000 0.445 95 E N -0.445 119.685 120.200 -0.117 0.000 2.070 95 E HA -0.302 4.049 4.350 0.001 0.000 0.197 95 E C 2.498 179.042 176.600 -0.095 0.000 1.004 95 E CA 1.714 58.059 56.400 -0.092 0.000 0.805 95 E CB -0.176 29.471 29.700 -0.090 0.000 0.744 95 E HN 0.429 nan 8.360 nan 0.000 0.451 96 R N 0.418 120.843 120.500 -0.125 0.000 2.092 96 R HA -0.146 4.195 4.340 0.001 0.000 0.231 96 R C 1.661 177.891 176.300 -0.116 0.000 1.119 96 R CA 1.663 57.692 56.100 -0.118 0.000 0.970 96 R CB 0.097 30.312 30.300 -0.141 0.000 0.864 96 R HN 0.141 nan 8.270 nan 0.000 0.440 97 D N 0.109 120.422 120.400 -0.146 0.000 2.084 97 D HA -0.159 4.482 4.640 0.001 0.000 0.194 97 D C 1.976 178.217 176.300 -0.098 0.000 0.990 97 D CA 0.951 54.867 54.000 -0.139 0.000 0.826 97 D CB -0.264 40.460 40.800 -0.127 0.000 0.971 97 D HN 0.167 nan 8.370 nan 0.000 0.453 98 R N 0.798 121.258 120.500 -0.067 0.000 2.136 98 R HA -0.153 4.187 4.340 0.001 0.000 0.242 98 R C 2.431 178.712 176.300 -0.032 0.000 1.131 98 R CA 1.212 57.290 56.100 -0.036 0.000 0.937 98 R CB -0.597 29.686 30.300 -0.027 0.000 0.863 98 R HN 0.239 nan 8.270 nan 0.000 0.435 99 R N 0.433 120.911 120.500 -0.037 0.000 2.097 99 R HA -0.156 4.185 4.340 0.001 0.000 0.236 99 R C 2.071 178.359 176.300 -0.020 0.000 1.135 99 R CA 1.946 58.031 56.100 -0.025 0.000 0.934 99 R CB -0.401 29.881 30.300 -0.031 0.000 0.846 99 R HN 0.265 nan 8.270 nan 0.000 0.431 100 D N 0.482 120.859 120.400 -0.038 0.000 2.137 100 D HA -0.220 4.421 4.640 0.001 0.000 0.189 100 D C 1.917 178.209 176.300 -0.014 0.000 0.998 100 D CA 1.580 55.563 54.000 -0.028 0.000 0.839 100 D CB -0.416 40.348 40.800 -0.060 0.000 0.962 100 D HN 0.219 nan 8.370 nan 0.000 0.446 101 I N 0.533 121.072 120.570 -0.052 0.000 2.113 101 I HA -0.331 3.840 4.170 0.001 0.000 0.242 101 I C 2.605 178.749 176.117 0.045 0.000 1.064 101 I CA 1.318 62.611 61.300 -0.011 0.000 1.320 101 I CB -0.478 37.503 38.000 -0.032 0.000 1.028 101 I HN -0.026 nan 8.210 nan 0.000 0.406 102 S N 0.309 116.028 115.700 0.031 0.000 2.380 102 S HA -0.291 4.180 4.470 0.001 0.000 0.229 102 S C 2.201 176.838 174.600 0.061 0.000 1.043 102 S CA 2.034 60.261 58.200 0.046 0.000 1.038 102 S CB -0.314 62.903 63.200 0.029 0.000 0.872 102 S HN 0.359 nan 8.310 nan 0.000 0.456 103 R N 0.170 120.702 120.500 0.054 0.000 2.062 103 R HA 0.035 4.376 4.340 0.001 0.000 0.231 103 R C 2.384 178.748 176.300 0.107 0.000 1.136 103 R CA 1.544 57.684 56.100 0.066 0.000 0.948 103 R CB -0.489 29.839 30.300 0.047 0.000 0.845 103 R HN 0.435 nan 8.270 nan 0.000 0.430 104 L N 0.873 122.161 121.223 0.109 0.000 1.997 104 L HA -0.304 4.036 4.340 0.001 0.000 0.216 104 L C 2.763 179.794 176.870 0.268 0.000 1.074 104 L CA 1.917 56.859 54.840 0.170 0.000 0.763 104 L CB -0.683 41.466 42.059 0.150 0.000 0.890 104 L HN 0.382 nan 8.230 nan 0.000 0.434 105 Q N -0.440 119.481 119.800 0.201 0.000 2.152 105 Q HA -0.303 4.038 4.340 0.001 0.000 0.206 105 Q C 2.140 178.232 176.000 0.154 0.000 0.985 105 Q CA 1.991 57.904 55.803 0.184 0.000 0.863 105 Q CB -0.243 28.574 28.738 0.133 0.000 0.904 105 Q HN 0.548 nan 8.270 nan 0.000 0.422 106 E N 0.960 121.240 120.200 0.134 0.000 2.110 106 E HA -0.153 4.198 4.350 0.001 0.000 0.193 106 E C 1.074 177.750 176.600 0.127 0.000 0.988 106 E CA 0.660 57.124 56.400 0.107 0.000 0.804 106 E CB 0.036 29.788 29.700 0.087 0.000 0.745 106 E HN 0.299 nan 8.360 nan 0.000 0.458 107 L N 0.536 121.879 121.223 0.201 0.000 2.715 107 L HA 0.247 4.588 4.340 0.001 0.000 0.238 107 L C 0.919 177.911 176.870 0.204 0.000 1.212 107 L CA 0.183 55.170 54.840 0.245 0.000 1.017 107 L CB -0.160 42.123 42.059 0.374 0.000 1.269 107 L HN 0.415 nan 8.230 nan 0.000 0.452 108 G N -0.827 108.038 108.800 0.109 0.000 2.249 108 G HA2 -0.288 3.673 3.960 0.001 0.000 0.273 108 G HA3 -0.288 3.673 3.960 0.001 0.000 0.273 108 G C -0.398 174.430 174.900 -0.120 0.000 1.036 108 G CA -0.123 44.964 45.100 -0.023 0.000 0.824 108 G HN 0.424 nan 8.290 nan 0.000 0.504 109 W N -0.466 120.875 121.300 0.068 0.000 2.551 109 W HA 0.714 5.375 4.660 0.001 0.000 0.330 109 W C 0.820 177.407 176.519 0.113 0.000 1.063 109 W CA -1.085 56.315 57.345 0.090 0.000 1.222 109 W CB 1.067 30.590 29.460 0.106 0.000 1.349 109 W HN 0.012 nan 8.180 nan 0.000 0.536 110 R N 2.018 122.752 120.500 0.390 0.000 2.346 110 R HA 0.551 4.892 4.340 0.001 0.000 0.311 110 R C -0.998 175.620 176.300 0.529 0.000 0.983 110 R CA -0.815 55.489 56.100 0.340 0.000 0.880 110 R CB 1.337 31.708 30.300 0.118 0.000 1.100 110 R HN 0.221 nan 8.270 nan 0.000 0.453 111 V N 4.600 124.810 119.914 0.494 0.000 2.483 111 V HA 0.463 4.584 4.120 0.001 0.000 0.295 111 V C -0.531 175.736 176.094 0.290 0.000 1.035 111 V CA -0.934 61.617 62.300 0.418 0.000 0.896 111 V CB 1.696 33.684 31.823 0.275 0.000 0.986 111 V HN 0.531 nan 8.190 nan 0.000 0.447 112 L N 5.363 126.606 121.223 0.032 0.000 2.410 112 L HA 0.693 5.033 4.340 0.001 0.000 0.270 112 L C -0.987 175.707 176.870 -0.294 0.000 0.983 112 L CA 0.003 54.567 54.840 -0.459 0.000 0.822 112 L CB 1.631 42.988 42.059 -1.170 0.000 1.285 112 L HN 0.578 nan 8.230 nan 0.000 0.409 113 I N 5.321 125.680 120.570 -0.352 0.000 2.433 113 I HA 0.488 4.659 4.170 0.001 0.000 0.292 113 I C -0.980 174.826 176.117 -0.518 0.000 1.001 113 I CA -0.906 60.101 61.300 -0.489 0.000 1.119 113 I CB 2.040 39.648 38.000 -0.653 0.000 1.289 113 I HN 0.271 nan 8.210 nan 0.000 0.438 114 V N 5.607 125.204 119.914 -0.528 0.000 2.376 114 V HA 0.291 4.412 4.120 0.001 0.000 0.287 114 V C -0.653 175.208 176.094 -0.388 0.000 1.015 114 V CA -0.646 61.455 62.300 -0.331 0.000 0.834 114 V CB 0.912 32.602 31.823 -0.221 0.000 1.001 114 V HN 0.581 nan 8.190 nan 0.000 0.428 115 W N 2.401 123.594 121.300 -0.178 0.000 2.161 115 W HA 0.350 5.011 4.660 0.002 0.000 0.344 115 W C 1.707 178.165 176.519 -0.101 0.000 1.262 115 W CA -0.350 56.872 57.345 -0.205 0.000 1.270 115 W CB 0.527 29.758 29.460 -0.382 0.000 1.126 115 W HN 0.784 nan 8.180 nan 0.000 0.598 116 E N -0.029 120.259 120.200 0.148 0.000 2.107 116 E HA -0.220 4.131 4.350 0.001 0.000 0.191 116 E C 1.945 178.614 176.600 0.115 0.000 0.982 116 E CA 1.597 58.050 56.400 0.089 0.000 0.809 116 E CB -0.831 28.905 29.700 0.059 0.000 0.756 116 E HN 0.529 nan 8.360 nan 0.000 0.459 117 C N 0.833 120.216 119.300 0.137 0.000 2.393 117 C HA 0.100 4.561 4.460 0.001 0.000 0.292 117 C C 2.242 177.345 174.990 0.188 0.000 1.347 117 C CA 0.286 59.375 59.018 0.118 0.000 1.810 117 C CB -1.323 26.452 27.740 0.059 0.000 1.899 117 C HN 0.473 nan 8.230 nan 0.000 0.532 118 A N -1.304 121.623 122.820 0.179 0.000 2.630 118 A HA 0.684 5.005 4.320 0.001 0.000 0.290 118 A C 0.912 178.557 177.584 0.102 0.000 1.267 118 A CA -0.024 52.103 52.037 0.150 0.000 0.950 118 A CB -0.128 18.973 19.000 0.168 0.000 1.144 118 A HN 0.519 nan 8.150 nan 0.000 0.527 119 L N -1.325 119.953 121.223 0.091 0.000 3.689 119 L HA 0.388 4.729 4.340 0.001 0.000 0.344 119 L C 0.037 176.944 176.870 0.062 0.000 1.221 119 L CA 0.468 55.345 54.840 0.061 0.000 1.171 119 L CB 0.588 42.668 42.059 0.035 0.000 1.540 119 L HN 0.452 nan 8.230 nan 0.000 0.631 120 R N -0.603 119.945 120.500 0.080 0.000 2.644 120 R HA 0.561 4.902 4.340 0.001 0.000 0.257 120 R C -0.933 175.438 176.300 0.118 0.000 1.082 120 R CA 0.076 56.223 56.100 0.078 0.000 0.927 120 R CB 1.428 31.765 30.300 0.062 0.000 1.258 120 R HN 0.070 nan 8.270 nan 0.000 0.459 121 G N 2.254 111.124 108.800 0.116 0.000 2.541 121 G HA2 -0.172 3.789 3.960 0.001 0.000 0.686 121 G HA3 -0.172 3.789 3.960 0.001 0.000 0.686 121 G C -0.955 174.009 174.900 0.106 0.000 1.286 121 G CA -0.273 44.929 45.100 0.172 0.000 0.894 121 G HN 0.645 nan 8.290 nan 0.000 0.575 122 R N 0.381 120.899 120.500 0.030 0.000 4.624 122 R HA 0.443 4.784 4.340 0.001 0.000 0.214 122 R C 0.871 177.115 176.300 -0.093 0.000 2.026 122 R CA 1.425 57.481 56.100 -0.073 0.000 1.676 122 R CB -0.757 29.447 30.300 -0.159 0.000 1.291 122 R HN 0.659 nan 8.270 nan 0.000 0.739 123 E N -0.531 119.677 120.200 0.014 0.000 2.321 123 E HA -0.046 4.305 4.350 0.001 0.000 0.158 123 E C -1.015 175.635 176.600 0.084 0.000 0.877 123 E CA -0.146 56.274 56.400 0.035 0.000 1.344 123 E CB 0.207 29.935 29.700 0.046 0.000 1.630 123 E HN 0.411 nan 8.360 nan 0.000 0.669 124 K N 2.278 122.737 120.400 0.098 0.000 2.491 124 K HA 0.028 4.349 4.320 0.001 0.000 0.279 124 K C 0.250 176.891 176.600 0.067 0.000 1.026 124 K CA 0.205 56.549 56.287 0.094 0.000 1.070 124 K CB 0.608 33.158 32.500 0.084 0.000 0.887 124 K HN 0.013 nan 8.250 nan 0.000 0.481 125 L N 3.805 125.069 121.223 0.069 0.000 2.615 125 L HA -0.063 4.278 4.340 0.001 0.000 0.284 125 L C 0.964 177.859 176.870 0.042 0.000 1.237 125 L CA 0.347 55.219 54.840 0.053 0.000 0.905 125 L CB -0.216 41.875 42.059 0.053 0.000 1.149 125 L HN 0.911 nan 8.230 nan 0.000 0.499 126 T N -1.417 113.158 114.554 0.034 0.000 2.934 126 T HA -0.096 4.255 4.350 0.001 0.000 0.306 126 T C 1.083 175.801 174.700 0.029 0.000 1.042 126 T CA -0.622 61.495 62.100 0.028 0.000 1.145 126 T CB 0.659 69.540 68.868 0.023 0.000 0.982 126 T HN 0.624 nan 8.240 nan 0.000 0.544 127 D N 1.885 122.302 120.400 0.028 0.000 2.332 127 D HA -0.156 4.485 4.640 0.001 0.000 0.209 127 D C 1.388 177.704 176.300 0.028 0.000 0.988 127 D CA 1.312 55.329 54.000 0.029 0.000 0.912 127 D CB 0.222 41.038 40.800 0.028 0.000 0.899 127 D HN 0.822 nan 8.370 nan 0.000 0.477 128 E N 0.321 120.536 120.200 0.025 0.000 2.011 128 E HA 0.008 4.358 4.350 0.001 0.000 0.191 128 E C 2.245 178.861 176.600 0.026 0.000 0.980 128 E CA 0.991 57.405 56.400 0.024 0.000 0.814 128 E CB -0.499 29.213 29.700 0.021 0.000 0.775 128 E HN 0.169 nan 8.360 nan 0.000 0.454 129 A N 1.247 124.082 122.820 0.025 0.000 2.001 129 A HA -0.292 4.029 4.320 0.001 0.000 0.224 129 A C 2.165 179.765 177.584 0.026 0.000 1.203 129 A CA 1.696 53.747 52.037 0.024 0.000 0.667 129 A CB -1.086 17.929 19.000 0.025 0.000 0.823 129 A HN 0.185 nan 8.150 nan 0.000 0.473 130 L N -1.166 120.074 121.223 0.029 0.000 1.937 130 L HA -0.187 4.154 4.340 0.001 0.000 0.213 130 L C 2.936 179.826 176.870 0.034 0.000 1.077 130 L CA 2.053 56.910 54.840 0.028 0.000 0.758 130 L CB -1.416 40.661 42.059 0.029 0.000 0.888 130 L HN 0.488 nan 8.230 nan 0.000 0.433 131 T N -0.649 113.927 114.554 0.036 0.000 2.649 131 T HA -0.282 4.069 4.350 0.001 0.000 0.268 131 T C 1.566 176.293 174.700 0.045 0.000 1.036 131 T CA 1.957 64.082 62.100 0.042 0.000 1.157 131 T CB -0.635 68.255 68.868 0.038 0.000 0.861 131 T HN 0.423 nan 8.240 nan 0.000 0.445 132 E N 0.523 120.745 120.200 0.037 0.000 2.209 132 E HA -0.131 4.219 4.350 0.001 0.000 0.196 132 E C 2.448 179.072 176.600 0.041 0.000 0.993 132 E CA 0.865 57.287 56.400 0.035 0.000 0.819 132 E CB -0.114 29.602 29.700 0.027 0.000 0.745 132 E HN 0.269 nan 8.360 nan 0.000 0.477 133 R N 0.252 120.778 120.500 0.043 0.000 2.146 133 R HA 0.138 4.479 4.340 0.001 0.000 0.206 133 R C 2.143 178.495 176.300 0.087 0.000 1.049 133 R CA 0.314 56.443 56.100 0.049 0.000 1.029 133 R CB -0.025 30.289 30.300 0.022 0.000 0.949 133 R HN 0.073 nan 8.270 nan 0.000 0.471 134 L N 0.305 121.575 121.223 0.078 0.000 2.083 134 L HA -0.157 4.184 4.340 0.001 0.000 0.209 134 L C 2.101 179.067 176.870 0.160 0.000 1.083 134 L CA 1.505 56.419 54.840 0.123 0.000 0.752 134 L CB -0.399 41.714 42.059 0.089 0.000 0.899 134 L HN 0.275 nan 8.230 nan 0.000 0.433 135 E N 0.385 120.646 120.200 0.101 0.000 2.012 135 E HA -0.281 4.069 4.350 0.001 0.000 0.197 135 E C 2.039 178.670 176.600 0.051 0.000 1.007 135 E CA 1.682 58.123 56.400 0.069 0.000 0.816 135 E CB -0.130 29.600 29.700 0.051 0.000 0.762 135 E HN 0.608 nan 8.360 nan 0.000 0.451 136 E N -0.285 119.953 120.200 0.064 0.000 2.273 136 E HA -0.238 4.113 4.350 0.001 0.000 0.198 136 E C 1.547 178.187 176.600 0.066 0.000 1.002 136 E CA 1.013 57.442 56.400 0.049 0.000 0.828 136 E CB -0.204 29.533 29.700 0.062 0.000 0.747 136 E HN 0.322 nan 8.360 nan 0.000 0.491 137 W N 1.080 122.341 121.300 -0.064 0.000 2.915 137 W HA 0.241 4.902 4.660 0.001 0.000 0.291 137 W C 2.001 178.429 176.519 -0.152 0.000 1.169 137 W CA 0.704 58.004 57.345 -0.074 0.000 1.659 137 W CB -0.650 28.790 29.460 -0.033 0.000 1.339 137 W HN -0.161 nan 8.180 nan 0.000 0.491 138 I N 0.863 121.533 120.570 0.166 0.000 3.052 138 I HA -0.619 3.551 4.170 0.001 0.000 0.209 138 I C 2.086 177.703 176.117 -0.834 0.000 0.835 138 I CA 2.523 63.746 61.300 -0.128 0.000 1.156 138 I CB -1.579 36.497 38.000 0.126 0.000 0.899 138 I HN 0.226 nan 8.210 nan 0.000 0.353 139 C N 0.308 119.157 119.300 -0.751 0.000 2.631 139 C HA 0.103 4.564 4.460 0.001 0.000 0.283 139 C C 2.536 177.131 174.990 -0.659 0.000 1.295 139 C CA 0.412 58.763 59.018 -1.111 0.000 1.697 139 C CB -1.674 25.854 27.740 -0.352 0.000 2.128 139 C HN 0.713 nan 8.230 nan 0.000 0.503 140 G N 1.041 109.633 108.800 -0.346 0.000 3.286 140 G HA2 0.225 4.186 3.960 0.001 0.000 0.213 140 G HA3 0.225 4.186 3.960 0.001 0.000 0.213 140 G C 0.108 174.852 174.900 -0.259 0.000 1.274 140 G CA 0.374 45.339 45.100 -0.225 0.000 1.218 140 G HN 0.797 nan 8.290 nan 0.000 0.504 141 E N -2.533 117.434 120.200 -0.389 0.000 9.198 141 E HA -0.013 4.338 4.350 0.001 0.000 0.446 141 E C 0.407 176.785 176.600 -0.370 0.000 1.403 141 E CA 1.132 57.308 56.400 -0.375 0.000 2.436 141 E CB -0.634 28.940 29.700 -0.210 0.000 1.041 141 E HN 1.344 nan 8.360 nan 0.000 0.405 142 G N -0.856 107.760 108.800 -0.307 0.000 2.351 142 G HA2 0.472 4.433 3.960 0.001 0.000 0.472 142 G HA3 0.472 4.433 3.960 0.001 0.000 0.472 142 G C -0.607 174.255 174.900 -0.064 0.000 1.570 142 G CA -0.180 44.823 45.100 -0.162 0.000 0.921 142 G HN 0.957 nan 8.290 nan 0.000 0.674 143 A N 1.368 124.234 122.820 0.076 0.000 2.547 143 A HA 0.586 4.907 4.320 0.001 0.000 0.233 143 A C 1.339 179.124 177.584 0.335 0.000 1.067 143 A CA 1.076 53.205 52.037 0.153 0.000 0.763 143 A CB -0.032 19.049 19.000 0.134 0.000 1.007 143 A HN 2.004 nan 8.150 nan 0.000 0.506 144 S N -0.001 115.899 115.700 0.334 0.000 2.558 144 S HA 0.427 4.898 4.470 0.001 0.000 0.287 144 S C 0.464 175.256 174.600 0.321 0.000 1.321 144 S CA 0.587 59.053 58.200 0.443 0.000 1.048 144 S CB 0.375 63.750 63.200 0.291 0.000 0.844 144 S HN 1.703 nan 8.310 nan 0.000 0.512 145 A N 1.774 124.703 122.820 0.183 0.000 2.536 145 A HA 0.682 5.003 4.320 0.001 0.000 0.293 145 A C -1.576 175.949 177.584 -0.098 0.000 1.119 145 A CA -1.038 51.033 52.037 0.057 0.000 0.654 145 A CB 1.201 20.253 19.000 0.087 0.000 1.291 145 A HN 0.757 nan 8.150 nan 0.000 0.439 146 Q N 0.131 119.948 119.800 0.029 0.000 2.375 146 Q HA 0.793 5.134 4.340 0.001 0.000 0.271 146 Q C -1.566 174.523 176.000 0.149 0.000 1.074 146 Q CA -0.643 55.202 55.803 0.070 0.000 0.808 146 Q CB 1.979 30.924 28.738 0.345 0.000 1.327 146 Q HN 0.578 nan 8.270 nan 0.000 0.441 147 I N 3.216 123.839 120.570 0.089 0.000 2.330 147 I HA 0.291 4.462 4.170 0.001 0.000 0.289 147 I C -0.604 175.693 176.117 0.301 0.000 1.001 147 I CA -0.596 60.778 61.300 0.125 0.000 1.193 147 I CB 0.984 38.970 38.000 -0.024 0.000 1.345 147 I HN 0.746 nan 8.210 nan 0.000 0.461 148 D N 2.781 123.379 120.400 0.330 0.000 2.621 148 D HA 0.199 4.840 4.640 0.001 0.000 0.255 148 D C 0.687 177.120 176.300 0.223 0.000 1.122 148 D CA -0.654 53.546 54.000 0.333 0.000 1.096 148 D CB 0.886 41.873 40.800 0.311 0.000 1.282 148 D HN 0.224 nan 8.370 nan 0.000 0.619 149 T N -0.887 113.786 114.554 0.199 0.000 2.946 149 T HA -0.168 4.183 4.350 0.001 0.000 0.271 149 T C 1.116 175.888 174.700 0.120 0.000 1.104 149 T CA 1.827 64.016 62.100 0.150 0.000 1.114 149 T CB -0.264 68.700 68.868 0.160 0.000 0.867 149 T HN 0.588 nan 8.240 nan 0.000 0.513 150 Q N -0.261 119.626 119.800 0.144 0.000 2.182 150 Q HA 0.558 4.899 4.340 0.001 0.000 0.270 150 Q C 0.560 176.640 176.000 0.134 0.000 0.861 150 Q CA -0.313 55.565 55.803 0.125 0.000 1.098 150 Q CB 0.665 29.472 28.738 0.114 0.000 1.188 150 Q HN 0.239 nan 8.270 nan 0.000 0.464 151 G N 1.002 109.862 108.800 0.101 0.000 2.306 151 G HA2 -0.016 3.945 3.960 0.001 0.000 0.262 151 G HA3 -0.016 3.945 3.960 0.001 0.000 0.262 151 G C -1.788 173.060 174.900 -0.086 0.000 1.263 151 G CA -0.453 44.620 45.100 -0.045 0.000 1.088 151 G HN 0.493 nan 8.290 nan 0.000 0.489 152 I N 1.046 121.396 120.570 -0.366 0.000 2.607 152 I HA 0.685 4.856 4.170 0.001 0.000 0.290 152 I C -0.542 175.324 176.117 -0.419 0.000 1.129 152 I CA -0.938 60.241 61.300 -0.202 0.000 1.042 152 I CB 1.534 39.477 38.000 -0.094 0.000 1.242 152 I HN 0.835 nan 8.210 nan 0.000 0.421 153 H N 6.097 125.203 119.070 0.060 0.000 2.907 153 H HA 0.455 5.012 4.556 0.001 0.000 0.361 153 H C -0.810 174.568 175.328 0.084 0.000 1.194 153 H CA -1.137 54.954 56.048 0.072 0.000 1.152 153 H CB 1.814 31.618 29.762 0.070 0.000 1.867 153 H HN 0.395 nan 8.280 nan 0.000 0.561 154 L N 1.527 122.887 121.223 0.228 0.000 2.529 154 L HA -0.109 4.231 4.340 0.001 0.000 0.287 154 L C 0.243 177.212 176.870 0.165 0.000 1.241 154 L CA -0.293 54.653 54.840 0.177 0.000 0.857 154 L CB -0.007 42.138 42.059 0.142 0.000 1.113 154 L HN 0.218 nan 8.230 nan 0.000 0.504 155 L N 3.488 124.801 121.223 0.150 0.000 2.433 155 L HA 0.489 4.830 4.340 0.001 0.000 0.275 155 L C 0.211 177.150 176.870 0.115 0.000 1.128 155 L CA 0.820 55.739 54.840 0.132 0.000 0.875 155 L CB -0.262 41.868 42.059 0.120 0.000 1.171 155 L HN 0.839 nan 8.230 nan 0.000 0.463 156 A N 0.000 122.888 122.820 0.114 0.000 2.254 156 A HA 0.000 4.321 4.320 0.001 0.000 0.244 156 A CA 0.000 52.090 52.037 0.089 0.000 0.836 156 A CB 0.000 19.045 19.000 0.075 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486