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 3i8f_1_M DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 K N 0.647 121.067 120.400 0.033 0.000 2.301 2 K HA 0.337 4.657 4.320 0.000 0.000 0.365 2 K C -1.536 175.094 176.600 0.049 0.000 1.459 2 K CA 0.109 56.416 56.287 0.033 0.000 1.166 2 K CB 0.757 33.272 32.500 0.026 0.000 1.406 2 K HN 0.640 nan 8.250 nan 0.000 0.475 3 T N 2.879 117.461 114.554 0.047 0.000 2.828 3 T HA -0.207 4.143 4.350 0.000 0.000 0.282 3 T C -0.120 174.629 174.700 0.082 0.000 1.031 3 T CA 0.753 62.892 62.100 0.066 0.000 1.136 3 T CB -0.202 68.689 68.868 0.039 0.000 1.057 3 T HN 0.336 nan 8.240 nan 0.000 0.499 4 Y N 3.821 124.119 120.300 -0.004 0.000 2.309 4 Y HA 0.469 5.019 4.550 0.000 0.000 0.327 4 Y C -0.550 175.340 175.900 -0.017 0.000 1.172 4 Y CA -1.008 57.087 58.100 -0.008 0.000 1.280 4 Y CB 0.758 39.216 38.460 -0.002 0.000 1.234 4 Y HN 0.364 nan 8.280 nan 0.000 0.512 5 V N 8.572 127.926 119.914 -0.934 0.000 2.378 5 V HA 0.344 4.464 4.120 0.000 0.000 0.288 5 V C -2.131 173.294 176.094 -1.115 0.000 1.016 5 V CA -2.122 59.698 62.300 -0.801 0.000 0.840 5 V CB 1.120 32.712 31.823 -0.384 0.000 0.994 5 V HN 0.780 nan 8.190 nan 0.000 0.431 6 P HA 0.064 nan 4.420 nan 0.000 0.266 6 P C -0.414 176.788 177.300 -0.165 0.000 1.186 6 P CA 0.041 62.943 63.100 -0.331 0.000 0.767 6 P CB 1.023 32.668 31.700 -0.091 0.000 0.820 7 K N 1.324 121.725 120.400 0.002 0.000 2.440 7 K HA 0.163 4.483 4.320 0.000 0.000 0.252 7 K C 0.890 177.497 176.600 0.011 0.000 1.044 7 K CA -0.524 55.771 56.287 0.013 0.000 0.962 7 K CB 0.008 32.547 32.500 0.065 0.000 1.269 7 K HN 0.421 nan 8.250 nan 0.000 0.505 8 Q N 2.411 122.222 119.800 0.019 0.000 2.815 8 Q HA 0.069 4.409 4.340 0.000 0.000 0.235 8 Q C -0.072 175.956 176.000 0.047 0.000 1.354 8 Q CA -0.081 55.738 55.803 0.026 0.000 0.953 8 Q CB -0.844 27.909 28.738 0.025 0.000 1.613 8 Q HN 0.412 nan 8.270 nan 0.000 0.572 9 V N -0.146 119.801 119.914 0.056 0.000 3.287 9 V HA 0.127 4.247 4.120 0.000 0.000 0.306 9 V C 0.370 176.517 176.094 0.089 0.000 1.103 9 V CA -0.658 61.687 62.300 0.075 0.000 1.159 9 V CB 0.725 32.599 31.823 0.084 0.000 1.036 9 V HN 0.393 nan 8.190 nan 0.000 0.487 10 E N 3.570 123.830 120.200 0.100 0.000 2.130 10 E HA 0.421 4.771 4.350 0.000 0.000 0.284 10 E C -2.261 174.435 176.600 0.161 0.000 1.018 10 E CA -2.401 54.072 56.400 0.121 0.000 0.817 10 E CB 0.535 30.298 29.700 0.105 0.000 1.078 10 E HN 0.816 nan 8.360 nan 0.000 0.396 11 P HA -0.021 nan 4.420 nan 0.000 0.263 11 P C -0.635 176.823 177.300 0.263 0.000 1.195 11 P CA 0.060 63.309 63.100 0.249 0.000 0.762 11 P CB 0.439 32.379 31.700 0.400 0.000 0.799 12 R N 3.584 124.231 120.500 0.246 0.000 2.297 12 R HA 0.282 4.622 4.340 0.000 0.000 0.308 12 R C -0.878 175.594 176.300 0.285 0.000 1.029 12 R CA -0.563 55.712 56.100 0.292 0.000 0.929 12 R CB 0.413 30.850 30.300 0.228 0.000 1.046 12 R HN 0.348 nan 8.270 nan 0.000 0.461 13 W N 3.267 124.616 121.300 0.082 0.000 2.359 13 W HA 0.484 5.144 4.660 0.000 0.000 0.344 13 W C -0.484 176.086 176.519 0.085 0.000 1.170 13 W CA -0.266 57.133 57.345 0.091 0.000 1.296 13 W CB 1.254 30.714 29.460 0.000 0.000 1.197 13 W HN 0.182 nan 8.180 nan 0.000 0.618 14 V N 3.494 123.582 119.914 0.290 0.000 3.087 14 V HA 0.452 4.572 4.120 0.000 0.000 0.306 14 V C -1.149 175.023 176.094 0.130 0.000 1.187 14 V CA -1.243 61.159 62.300 0.170 0.000 0.999 14 V CB 2.160 34.046 31.823 0.106 0.000 1.049 14 V HN 0.386 nan 8.190 nan 0.000 0.431 15 L N 4.315 125.580 121.223 0.070 0.000 2.362 15 L HA 0.708 5.048 4.340 0.000 0.000 0.271 15 L C -1.423 175.456 176.870 0.015 0.000 1.002 15 L CA -0.299 54.550 54.840 0.015 0.000 0.818 15 L CB 1.739 43.757 42.059 -0.067 0.000 1.298 15 L HN 0.511 nan 8.230 nan 0.000 0.420 16 I N 3.068 123.647 120.570 0.015 0.000 2.730 16 I HA 0.301 4.471 4.170 0.000 0.000 0.298 16 I C 0.432 176.561 176.117 0.019 0.000 1.089 16 I CA -0.485 60.826 61.300 0.019 0.000 1.041 16 I CB 1.694 39.706 38.000 0.021 0.000 1.235 16 I HN 0.555 nan 8.210 nan 0.000 0.423 17 D N 3.670 124.082 120.400 0.020 0.000 1.658 17 D HA 0.387 5.027 4.640 0.000 0.000 0.319 17 D C 0.848 177.167 176.300 0.031 0.000 1.076 17 D CA 1.823 55.837 54.000 0.024 0.000 0.860 17 D CB 0.764 41.577 40.800 0.022 0.000 1.368 17 D HN 0.705 nan 8.370 nan 0.000 0.468 18 A N -1.315 121.523 122.820 0.030 0.000 3.566 18 A HA -0.021 4.299 4.320 0.000 0.000 0.160 18 A C -0.364 177.238 177.584 0.030 0.000 1.298 18 A CA 0.581 52.637 52.037 0.032 0.000 1.181 18 A CB -1.485 17.539 19.000 0.040 0.000 0.826 18 A HN 0.590 nan 8.150 nan 0.000 0.396 19 E N 0.649 120.868 120.200 0.031 0.000 2.565 19 E HA 0.289 4.639 4.350 0.000 0.000 0.268 19 E C 1.151 177.765 176.600 0.024 0.000 1.000 19 E CA 0.632 57.049 56.400 0.028 0.000 0.964 19 E CB -0.065 29.652 29.700 0.028 0.000 0.955 19 E HN 2.337 nan 8.360 nan 0.000 0.459 20 G N 1.989 110.802 108.800 0.022 0.000 2.322 20 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 20 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 20 G C 0.212 175.123 174.900 0.019 0.000 0.992 20 G CA 0.841 45.952 45.100 0.019 0.000 0.624 20 G HN 0.494 nan 8.290 nan 0.000 0.543 21 K N 1.045 121.458 120.400 0.021 0.000 2.138 21 K HA 0.491 4.811 4.320 0.000 0.000 0.251 21 K C 0.442 177.055 176.600 0.021 0.000 1.015 21 K CA 0.057 56.356 56.287 0.020 0.000 0.917 21 K CB 0.382 32.895 32.500 0.022 0.000 1.021 21 K HN 0.176 nan 8.250 nan 0.000 0.485 22 T N 2.411 116.977 114.554 0.020 0.000 2.806 22 T HA 0.079 4.429 4.350 0.000 0.000 0.290 22 T C 1.457 176.172 174.700 0.026 0.000 0.966 22 T CA -0.616 61.496 62.100 0.020 0.000 1.060 22 T CB 1.021 69.898 68.868 0.015 0.000 0.927 22 T HN 0.369 nan 8.240 nan 0.000 0.485 23 L N 4.755 125.998 121.223 0.032 0.000 1.924 23 L HA 0.005 4.345 4.340 0.000 0.000 0.222 23 L C 2.504 179.399 176.870 0.041 0.000 1.081 23 L CA 2.617 57.483 54.840 0.043 0.000 0.780 23 L CB -1.447 40.646 42.059 0.057 0.000 0.891 23 L HN 0.806 nan 8.230 nan 0.000 0.434 24 G N -0.490 108.332 108.800 0.037 0.000 2.586 24 G HA2 -0.334 3.626 3.960 0.000 0.000 0.218 24 G HA3 -0.334 3.626 3.960 0.000 0.000 0.218 24 G C 1.586 176.500 174.900 0.023 0.000 1.216 24 G CA 1.122 46.241 45.100 0.032 0.000 0.786 24 G HN 0.457 nan 8.290 nan 0.000 0.583 25 R N -0.098 120.412 120.500 0.016 0.000 2.133 25 R HA -0.119 4.221 4.340 0.000 0.000 0.247 25 R C 2.461 178.768 176.300 0.012 0.000 1.151 25 R CA 1.331 57.438 56.100 0.011 0.000 0.971 25 R CB -1.169 29.137 30.300 0.010 0.000 0.866 25 R HN 0.451 nan 8.270 nan 0.000 0.447 26 L N 0.855 122.089 121.223 0.018 0.000 1.961 26 L HA -0.065 4.275 4.340 0.000 0.000 0.210 26 L C 2.421 179.300 176.870 0.016 0.000 1.072 26 L CA 2.209 57.060 54.840 0.018 0.000 0.749 26 L CB -1.100 40.973 42.059 0.024 0.000 0.889 26 L HN 0.166 nan 8.230 nan 0.000 0.432 27 A N -1.406 121.429 122.820 0.024 0.000 1.917 27 A HA -0.276 4.044 4.320 0.000 0.000 0.219 27 A C 2.233 179.823 177.584 0.010 0.000 1.182 27 A CA 2.606 54.658 52.037 0.025 0.000 0.633 27 A CB -1.453 17.573 19.000 0.043 0.000 0.819 27 A HN 0.588 nan 8.150 nan 0.000 0.448 28 T N -0.289 114.270 114.554 0.009 0.000 2.680 28 T HA -0.223 4.127 4.350 0.000 0.000 0.268 28 T C 2.052 176.744 174.700 -0.013 0.000 1.033 28 T CA 1.877 63.975 62.100 -0.003 0.000 1.152 28 T CB -0.175 68.692 68.868 -0.002 0.000 0.859 28 T HN 0.346 nan 8.240 nan 0.000 0.452 29 K N 0.634 121.028 120.400 -0.009 0.000 2.076 29 K HA 0.175 4.495 4.320 0.000 0.000 0.204 29 K C 2.281 178.864 176.600 -0.028 0.000 1.051 29 K CA 0.665 56.943 56.287 -0.016 0.000 0.949 29 K CB -0.607 31.889 32.500 -0.006 0.000 0.726 29 K HN 0.389 nan 8.250 nan 0.000 0.443 30 I N 1.171 121.729 120.570 -0.020 0.000 2.068 30 I HA -0.382 3.788 4.170 0.000 0.000 0.238 30 I C 2.399 178.486 176.117 -0.050 0.000 1.046 30 I CA 1.658 62.939 61.300 -0.031 0.000 1.306 30 I CB -0.658 37.336 38.000 -0.010 0.000 1.023 30 I HN 0.085 nan 8.210 nan 0.000 0.399 31 A N 1.305 124.104 122.820 -0.034 0.000 1.859 31 A HA -0.322 3.998 4.320 0.000 0.000 0.218 31 A C 2.375 179.917 177.584 -0.070 0.000 1.209 31 A CA 3.419 55.432 52.037 -0.040 0.000 0.639 31 A CB -1.659 17.323 19.000 -0.029 0.000 0.835 31 A HN 0.594 nan 8.150 nan 0.000 0.450 32 T N -2.066 112.439 114.554 -0.080 0.000 2.918 32 T HA -0.119 4.231 4.350 0.000 0.000 0.271 32 T C 1.440 176.068 174.700 -0.120 0.000 1.104 32 T CA 1.584 63.620 62.100 -0.106 0.000 1.114 32 T CB -0.218 68.598 68.868 -0.086 0.000 0.855 32 T HN 0.202 nan 8.240 nan 0.000 0.518 33 L N -0.592 120.539 121.223 -0.152 0.000 2.425 33 L HA 0.377 4.717 4.340 0.000 0.000 0.215 33 L C 2.049 178.772 176.870 -0.245 0.000 1.065 33 L CA 0.510 55.169 54.840 -0.301 0.000 0.842 33 L CB -0.203 41.697 42.059 -0.265 0.000 1.033 33 L HN 0.138 nan 8.230 nan 0.000 0.474 34 L N -0.006 121.130 121.223 -0.144 0.000 2.265 34 L HA -0.088 4.253 4.340 0.000 0.000 0.215 34 L C 1.094 177.925 176.870 -0.066 0.000 1.117 34 L CA 1.209 55.971 54.840 -0.129 0.000 0.782 34 L CB -0.933 41.073 42.059 -0.088 0.000 0.914 34 L HN 0.305 nan 8.230 nan 0.000 0.441 35 R N -1.924 118.578 120.500 0.002 0.000 2.893 35 R HA 0.443 4.783 4.340 0.000 0.000 0.245 35 R C 0.972 177.435 176.300 0.272 0.000 1.192 35 R CA -0.057 56.169 56.100 0.211 0.000 1.077 35 R CB 0.169 30.620 30.300 0.252 0.000 1.253 35 R HN -0.096 nan 8.270 nan 0.000 0.505 36 G N 0.326 109.517 108.800 0.652 0.000 3.262 36 G HA2 -0.032 3.928 3.960 0.000 0.000 0.228 36 G HA3 -0.032 3.928 3.960 0.000 0.000 0.228 36 G C 0.646 175.882 174.900 0.561 0.000 1.197 36 G CA -0.170 45.312 45.100 0.636 0.000 0.819 36 G HN 0.416 nan 8.290 nan 0.000 0.531 37 K N 0.617 121.122 120.400 0.177 0.000 2.360 37 K HA -0.126 4.194 4.320 0.000 0.000 0.201 37 K C 2.103 178.749 176.600 0.077 0.000 1.046 37 K CA 1.201 57.403 56.287 -0.141 0.000 0.945 37 K CB -0.041 32.218 32.500 -0.403 0.000 0.750 37 K HN 0.624 nan 8.250 nan 0.000 0.464 38 H N -0.433 118.636 119.070 -0.001 0.000 2.465 38 H HA 0.117 4.673 4.556 0.000 0.000 0.289 38 H C 0.653 176.012 175.328 0.052 0.000 1.022 38 H CA 0.113 56.169 56.048 0.014 0.000 1.340 38 H CB -0.230 29.544 29.762 0.019 0.000 1.437 38 H HN -0.115 nan 8.280 nan 0.000 0.539 39 R N 2.281 122.527 120.500 -0.422 0.000 2.594 39 R HA 0.070 4.410 4.340 0.000 0.000 0.272 39 R C -1.323 174.954 176.300 -0.038 0.000 1.074 39 R CA -1.192 54.676 56.100 -0.387 0.000 1.105 39 R CB 0.704 30.920 30.300 -0.141 0.000 1.008 39 R HN 0.209 nan 8.270 nan 0.000 0.472 40 P HA -0.083 nan 4.420 nan 0.000 0.219 40 P C -0.509 176.860 177.300 0.116 0.000 1.150 40 P CA 1.294 64.421 63.100 0.045 0.000 0.814 40 P CB 0.237 31.950 31.700 0.022 0.000 0.787 41 D N -0.059 120.419 120.400 0.130 0.000 3.071 41 D HA 0.036 4.676 4.640 0.000 0.000 0.259 41 D C 0.199 176.589 176.300 0.151 0.000 1.331 41 D CA -0.464 53.632 54.000 0.160 0.000 0.861 41 D CB -0.669 40.246 40.800 0.192 0.000 1.059 41 D HN 0.257 nan 8.370 nan 0.000 0.486 42 W N 1.821 123.144 121.300 0.037 0.000 2.231 42 W HA 0.149 4.809 4.660 0.000 0.000 0.341 42 W C -1.110 175.418 176.519 0.015 0.000 1.298 42 W CA 0.273 57.639 57.345 0.035 0.000 1.266 42 W CB 0.550 30.035 29.460 0.042 0.000 1.172 42 W HN -0.075 nan 8.180 nan 0.000 0.568 43 T N 8.125 122.075 114.554 -1.007 0.000 2.881 43 T HA 0.196 4.546 4.350 0.000 0.000 0.290 43 T C -1.245 172.569 174.700 -1.476 0.000 1.000 43 T CA -1.000 60.491 62.100 -1.015 0.000 0.978 43 T CB 2.396 70.969 68.868 -0.492 0.000 0.997 43 T HN 0.294 nan 8.240 nan 0.000 0.443 44 P HA -0.146 nan 4.420 nan 0.000 0.213 44 P C 0.298 177.367 177.300 -0.385 0.000 1.170 44 P CA 1.347 64.049 63.100 -0.662 0.000 0.898 44 P CB -0.092 31.491 31.700 -0.195 0.000 0.787 45 N N -0.824 117.706 118.700 -0.284 0.000 3.324 45 N HA 0.257 4.997 4.740 0.000 0.000 0.302 45 N C 0.526 175.928 175.510 -0.180 0.000 1.360 45 N CA -0.602 52.342 53.050 -0.177 0.000 1.190 45 N CB 0.864 39.278 38.487 -0.123 0.000 1.462 45 N HN -0.015 nan 8.380 nan 0.000 0.532 46 V N 0.896 120.686 119.914 -0.206 0.000 3.273 46 V HA 0.476 4.596 4.120 0.000 0.000 0.208 46 V C -0.344 175.681 176.094 -0.116 0.000 1.464 46 V CA 0.805 63.009 62.300 -0.160 0.000 1.270 46 V CB 0.030 31.737 31.823 -0.194 0.000 1.161 46 V HN 0.587 nan 8.190 nan 0.000 0.512 47 A N 1.495 124.243 122.820 -0.121 0.000 1.937 47 A HA -0.016 4.304 4.320 0.000 0.000 0.245 47 A C -0.172 177.373 177.584 -0.065 0.000 1.310 47 A CA 1.131 53.118 52.037 -0.083 0.000 0.668 47 A CB -1.976 16.974 19.000 -0.084 0.000 1.247 47 A HN 1.662 nan 8.150 nan 0.000 0.260 48 M N 0.383 119.963 119.600 -0.034 0.000 2.346 48 M HA 0.427 4.907 4.480 0.000 0.000 0.417 48 M C 0.676 177.009 176.300 0.055 0.000 1.015 48 M CA 0.216 55.525 55.300 0.015 0.000 0.968 48 M CB -0.341 32.275 32.600 0.027 0.000 1.859 48 M HN 1.696 nan 8.290 nan 0.000 0.623 49 G N 1.283 110.093 108.800 0.018 0.000 2.364 49 G HA2 0.431 4.391 3.960 0.000 0.000 0.267 49 G HA3 0.431 4.391 3.960 0.000 0.000 0.267 49 G C -0.414 174.419 174.900 -0.111 0.000 1.233 49 G CA -0.450 44.656 45.100 0.009 0.000 0.885 49 G HN 0.380 nan 8.290 nan 0.000 0.490 50 D N 0.992 121.359 120.400 -0.055 0.000 2.777 50 D HA -0.138 4.502 4.640 0.000 0.000 0.218 50 D C 0.203 176.412 176.300 -0.152 0.000 1.153 50 D CA 1.069 55.052 54.000 -0.029 0.000 0.846 50 D CB 0.380 41.171 40.800 -0.015 0.000 1.209 50 D HN 0.108 nan 8.370 nan 0.000 0.517 51 F N -0.005 119.689 119.950 -0.425 0.000 2.382 51 F HA 0.303 4.830 4.527 0.000 0.000 0.331 51 F C 0.816 176.462 175.800 -0.257 0.000 1.121 51 F CA -0.711 56.979 58.000 -0.517 0.000 1.183 51 F CB 0.951 39.236 39.000 -1.192 0.000 1.207 51 F HN -0.064 nan 8.300 nan 0.000 0.555 52 V N 3.400 123.305 119.914 -0.014 0.000 2.419 52 V HA 0.288 4.408 4.120 0.000 0.000 0.287 52 V C -0.768 175.368 176.094 0.070 0.000 1.017 52 V CA -0.795 61.522 62.300 0.029 0.000 0.844 52 V CB 1.504 33.310 31.823 -0.028 0.000 1.011 52 V HN 0.474 nan 8.190 nan 0.000 0.429 53 V N 6.054 126.057 119.914 0.149 0.000 2.385 53 V HA 0.403 4.523 4.120 0.000 0.000 0.269 53 V C 0.097 176.260 176.094 0.115 0.000 1.043 53 V CA -0.362 62.052 62.300 0.190 0.000 0.906 53 V CB 1.619 33.609 31.823 0.279 0.000 0.995 53 V HN 0.579 nan 8.190 nan 0.000 0.467 54 V N 6.314 126.290 119.914 0.104 0.000 2.483 54 V HA 0.500 4.620 4.120 0.000 0.000 0.295 54 V C 0.233 176.407 176.094 0.134 0.000 1.035 54 V CA -0.467 61.879 62.300 0.077 0.000 0.896 54 V CB 1.977 33.821 31.823 0.035 0.000 0.986 54 V HN 0.759 nan 8.190 nan 0.000 0.447 55 V N 2.305 122.282 119.914 0.104 0.000 3.369 55 V HA 0.500 4.620 4.120 0.000 0.000 0.309 55 V C 0.612 176.769 176.094 0.105 0.000 1.069 55 V CA -1.014 61.363 62.300 0.129 0.000 1.042 55 V CB 0.943 32.815 31.823 0.081 0.000 1.192 55 V HN 1.036 nan 8.190 nan 0.000 0.447 56 N N 0.003 118.767 118.700 0.107 0.000 3.024 56 N HA -0.230 4.510 4.740 0.000 0.000 0.296 56 N C 0.700 176.250 175.510 0.067 0.000 1.053 56 N CA 1.107 54.207 53.050 0.083 0.000 0.866 56 N CB -1.122 37.403 38.487 0.063 0.000 0.929 56 N HN 1.344 nan 8.380 nan 0.000 0.619 57 A N 0.735 123.596 122.820 0.069 0.000 2.206 57 A HA -0.126 4.194 4.320 0.000 0.000 0.211 57 A C 1.696 179.309 177.584 0.048 0.000 1.158 57 A CA 0.779 52.847 52.037 0.051 0.000 0.761 57 A CB -0.104 18.921 19.000 0.042 0.000 0.801 57 A HN 0.688 nan 8.150 nan 0.000 0.473 58 D N 0.143 120.574 120.400 0.053 0.000 2.350 58 D HA -0.124 4.516 4.640 0.000 0.000 0.216 58 D C 0.452 176.776 176.300 0.039 0.000 0.968 58 D CA 0.796 54.824 54.000 0.047 0.000 0.894 58 D CB -0.108 40.722 40.800 0.049 0.000 0.909 58 D HN 0.428 nan 8.370 nan 0.000 0.520 59 K N 0.670 121.094 120.400 0.039 0.000 3.202 59 K HA 0.338 4.658 4.320 0.000 0.000 0.206 59 K C -0.241 176.378 176.600 0.032 0.000 1.142 59 K CA -0.316 55.991 56.287 0.033 0.000 0.979 59 K CB 1.053 33.571 32.500 0.030 0.000 0.863 59 K HN 0.095 nan 8.250 nan 0.000 0.479 60 I N 1.479 122.070 120.570 0.034 0.000 2.472 60 I HA 0.230 4.400 4.170 0.000 0.000 0.290 60 I C 0.603 176.739 176.117 0.031 0.000 1.016 60 I CA -0.828 60.492 61.300 0.033 0.000 1.348 60 I CB 0.644 38.667 38.000 0.039 0.000 1.417 60 I HN 0.007 nan 8.210 nan 0.000 0.521 61 R N 3.859 124.375 120.500 0.027 0.000 2.459 61 R HA 0.627 4.967 4.340 0.000 0.000 0.281 61 R C -0.884 175.430 176.300 0.023 0.000 1.050 61 R CA -0.687 55.427 56.100 0.023 0.000 1.055 61 R CB 1.921 32.232 30.300 0.018 0.000 1.045 61 R HN 0.431 nan 8.270 nan 0.000 0.495 62 V N 2.294 122.220 119.914 0.020 0.000 2.733 62 V HA 0.220 4.340 4.120 0.000 0.000 0.306 62 V C 0.722 176.822 176.094 0.010 0.000 1.084 62 V CA -0.404 61.907 62.300 0.017 0.000 0.905 62 V CB 2.154 33.991 31.823 0.023 0.000 1.010 62 V HN 1.051 nan 8.190 nan 0.000 0.424 63 T N 3.878 118.435 114.554 0.005 0.000 4.339 63 T HA 0.320 4.670 4.350 0.000 0.000 0.431 63 T C 1.421 176.119 174.700 -0.002 0.000 1.117 63 T CA 0.590 62.690 62.100 0.001 0.000 1.020 63 T CB -0.788 68.080 68.868 -0.001 0.000 1.522 63 T HN 1.927 nan 8.240 nan 0.000 0.494 64 G N 0.914 109.711 108.800 -0.005 0.000 2.683 64 G HA2 -0.328 3.632 3.960 0.000 0.000 0.975 64 G HA3 -0.328 3.632 3.960 0.000 0.000 0.975 64 G C 0.539 175.434 174.900 -0.008 0.000 1.210 64 G CA 1.062 46.157 45.100 -0.008 0.000 0.846 64 G HN 0.865 nan 8.290 nan 0.000 0.739 65 K N 0.573 120.966 120.400 -0.012 0.000 2.410 65 K HA 0.136 4.456 4.320 0.000 0.000 0.200 65 K C 2.213 178.803 176.600 -0.016 0.000 1.023 65 K CA -0.196 56.084 56.287 -0.012 0.000 1.149 65 K CB 0.371 32.864 32.500 -0.013 0.000 0.859 65 K HN 0.232 nan 8.250 nan 0.000 0.514 66 K N 1.127 121.515 120.400 -0.019 0.000 2.013 66 K HA -0.259 4.061 4.320 0.000 0.000 0.225 66 K C 1.840 178.431 176.600 -0.015 0.000 1.056 66 K CA 1.419 57.689 56.287 -0.027 0.000 0.971 66 K CB -0.833 31.655 32.500 -0.020 0.000 0.731 66 K HN 0.127 nan 8.250 nan 0.000 0.450 67 L N 1.641 122.864 121.223 0.000 0.000 2.119 67 L HA -0.300 4.040 4.340 0.000 0.000 0.226 67 L C 2.100 178.974 176.870 0.007 0.000 1.093 67 L CA 2.056 56.902 54.840 0.010 0.000 0.806 67 L CB -0.246 41.819 42.059 0.010 0.000 0.902 67 L HN 0.366 nan 8.230 nan 0.000 0.444 68 E N -2.378 117.821 120.200 -0.002 0.000 2.340 68 E HA -0.088 4.262 4.350 0.000 0.000 0.198 68 E C 1.739 178.331 176.600 -0.013 0.000 0.961 68 E CA 0.383 56.780 56.400 -0.004 0.000 0.905 68 E CB 0.154 29.852 29.700 -0.004 0.000 0.884 68 E HN 0.659 nan 8.360 nan 0.000 0.491 69 Q N 1.998 121.784 119.800 -0.023 0.000 1.940 69 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 69 Q C 0.558 176.520 176.000 -0.063 0.000 0.977 69 Q CA 0.405 56.185 55.803 -0.038 0.000 0.841 69 Q CB -0.030 28.684 28.738 -0.039 0.000 0.901 69 Q HN -0.172 nan 8.270 nan 0.000 0.446 70 K N 1.666 122.012 120.400 -0.090 0.000 2.427 70 K HA -0.139 4.181 4.320 0.000 0.000 0.262 70 K C -1.234 175.249 176.600 -0.195 0.000 1.094 70 K CA 0.445 56.628 56.287 -0.173 0.000 1.184 70 K CB -0.384 32.002 32.500 -0.191 0.000 0.796 70 K HN 0.272 nan 8.250 nan 0.000 0.491 71 I N 3.612 124.038 120.570 -0.241 0.000 2.439 71 I HA 0.303 4.473 4.170 0.000 0.000 0.285 71 I C -0.969 175.003 176.117 -0.242 0.000 1.021 71 I CA -1.067 60.133 61.300 -0.167 0.000 1.091 71 I CB 0.743 38.700 38.000 -0.072 0.000 1.242 71 I HN 0.290 nan 8.210 nan 0.000 0.439 72 Y N 3.368 123.634 120.300 -0.055 0.000 2.301 72 Y HA 0.673 5.223 4.550 0.000 0.000 0.328 72 Y C 1.100 177.001 175.900 0.001 0.000 1.242 72 Y CA -0.044 58.014 58.100 -0.069 0.000 1.323 72 Y CB 1.486 39.886 38.460 -0.100 0.000 1.266 72 Y HN 0.748 nan 8.280 nan 0.000 0.527 73 T N 0.984 115.656 114.554 0.197 0.000 2.893 73 T HA 0.756 5.106 4.350 0.000 0.000 0.293 73 T C -0.802 174.001 174.700 0.172 0.000 1.027 73 T CA -1.297 60.894 62.100 0.151 0.000 0.988 73 T CB 1.881 70.807 68.868 0.097 0.000 1.043 73 T HN 0.570 nan 8.240 nan 0.000 0.461 74 R N 1.099 121.690 120.500 0.152 0.000 2.628 74 R HA 0.448 4.788 4.340 0.000 0.000 0.288 74 R C -1.997 174.417 176.300 0.190 0.000 0.980 74 R CA -0.955 55.233 56.100 0.147 0.000 0.891 74 R CB 2.380 32.741 30.300 0.102 0.000 1.188 74 R HN 0.779 nan 8.270 nan 0.000 0.450 75 Y N 2.118 122.446 120.300 0.047 0.000 2.338 75 Y HA 0.252 4.802 4.550 0.000 0.000 0.328 75 Y C -0.470 175.465 175.900 0.059 0.000 0.965 75 Y CA -0.976 57.153 58.100 0.049 0.000 1.208 75 Y CB 1.235 39.722 38.460 0.045 0.000 1.132 75 Y HN 0.636 nan 8.280 nan 0.000 0.469 76 S N 2.734 118.225 115.700 -0.348 0.000 2.548 76 S HA 0.288 4.758 4.470 0.000 0.000 0.277 76 S C 1.393 175.547 174.600 -0.744 0.000 1.315 76 S CA -0.208 57.770 58.200 -0.369 0.000 1.050 76 S CB 1.434 64.532 63.200 -0.171 0.000 0.918 76 S HN 1.091 nan 8.310 nan 0.000 0.497 77 G N 1.190 109.705 108.800 -0.475 0.000 2.568 77 G HA2 -0.135 3.825 3.960 0.000 0.000 0.220 77 G HA3 -0.135 3.825 3.960 0.000 0.000 0.220 77 G C 0.061 174.871 174.900 -0.150 0.000 1.104 77 G CA 0.599 45.452 45.100 -0.412 0.000 0.738 77 G HN 0.726 nan 8.290 nan 0.000 0.574 78 Y N 0.531 120.701 120.300 -0.218 0.000 2.397 78 Y HA 0.319 4.869 4.550 0.000 0.000 0.335 78 Y C -1.795 174.152 175.900 0.078 0.000 1.213 78 Y CA -2.729 55.345 58.100 -0.043 0.000 1.391 78 Y CB 0.332 38.766 38.460 -0.043 0.000 1.293 78 Y HN -0.100 nan 8.280 nan 0.000 0.557 79 P HA 0.111 nan 4.420 nan 0.000 0.261 79 P C 0.405 177.806 177.300 0.167 0.000 1.203 79 P CA 1.276 64.471 63.100 0.159 0.000 0.767 79 P CB 0.259 32.011 31.700 0.086 0.000 0.785 80 G N 3.207 112.110 108.800 0.172 0.000 2.147 80 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 80 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 80 G C 0.972 175.972 174.900 0.166 0.000 1.005 80 G CA -0.054 45.127 45.100 0.135 0.000 0.713 80 G HN 0.722 nan 8.290 nan 0.000 0.515 81 G N -0.669 108.286 108.800 0.259 0.000 3.026 81 G HA2 0.387 4.347 3.960 0.000 0.000 0.208 81 G HA3 0.387 4.347 3.960 0.000 0.000 0.208 81 G C 0.735 175.801 174.900 0.276 0.000 1.169 81 G CA 0.411 45.645 45.100 0.223 0.000 0.788 81 G HN 0.959 nan 8.290 nan 0.000 0.533 82 L N 0.616 122.011 121.223 0.287 0.000 2.455 82 L HA 0.443 4.783 4.340 0.000 0.000 0.272 82 L C 0.056 177.009 176.870 0.138 0.000 1.174 82 L CA 0.136 55.110 54.840 0.223 0.000 0.869 82 L CB 0.744 42.871 42.059 0.112 0.000 1.130 82 L HN -0.056 nan 8.230 nan 0.000 0.474 83 K N 4.999 125.475 120.400 0.128 0.000 2.545 83 K HA 0.425 4.745 4.320 0.000 0.000 0.252 83 K C -1.400 175.255 176.600 0.092 0.000 0.948 83 K CA -0.691 55.651 56.287 0.091 0.000 0.827 83 K CB 0.895 33.441 32.500 0.076 0.000 1.128 83 K HN 0.657 nan 8.250 nan 0.000 0.429 84 K N 5.049 125.494 120.400 0.074 0.000 2.323 84 K HA 0.484 4.804 4.320 0.000 0.000 0.259 84 K C -0.654 175.989 176.600 0.072 0.000 0.947 84 K CA -0.725 55.606 56.287 0.073 0.000 0.819 84 K CB 1.384 33.912 32.500 0.046 0.000 1.109 84 K HN 0.335 nan 8.250 nan 0.000 0.429 85 I N 3.409 124.041 120.570 0.103 0.000 2.433 85 I HA 0.341 4.511 4.170 0.000 0.000 0.292 85 I C -2.275 173.917 176.117 0.125 0.000 1.001 85 I CA -2.740 58.624 61.300 0.107 0.000 1.119 85 I CB 2.055 40.129 38.000 0.123 0.000 1.289 85 I HN 0.481 nan 8.210 nan 0.000 0.438 86 P HA 0.086 nan 4.420 nan 0.000 0.280 86 P C 0.845 178.212 177.300 0.112 0.000 1.244 86 P CA -0.377 62.761 63.100 0.063 0.000 0.784 86 P CB 1.838 33.556 31.700 0.030 0.000 0.913 87 L N 1.984 123.278 121.223 0.118 0.000 2.197 87 L HA -0.238 4.102 4.340 0.000 0.000 0.215 87 L C 2.267 179.196 176.870 0.100 0.000 1.095 87 L CA 1.912 56.856 54.840 0.173 0.000 0.764 87 L CB -0.311 41.813 42.059 0.108 0.000 0.897 87 L HN 0.531 nan 8.230 nan 0.000 0.436 88 E N -0.335 119.901 120.200 0.059 0.000 2.051 88 E HA -0.238 4.112 4.350 0.000 0.000 0.192 88 E C 1.993 178.611 176.600 0.030 0.000 0.991 88 E CA 1.145 57.567 56.400 0.036 0.000 0.799 88 E CB 0.176 29.890 29.700 0.022 0.000 0.748 88 E HN 0.276 nan 8.360 nan 0.000 0.449 89 K N -0.207 120.213 120.400 0.033 0.000 2.366 89 K HA -0.000 4.320 4.320 0.000 0.000 0.198 89 K C 1.873 178.475 176.600 0.003 0.000 1.044 89 K CA 0.303 56.597 56.287 0.012 0.000 0.973 89 K CB 0.054 32.562 32.500 0.013 0.000 0.767 89 K HN 0.274 nan 8.250 nan 0.000 0.475 90 M N 0.659 120.283 119.600 0.040 0.000 2.296 90 M HA -0.042 4.438 4.480 0.000 0.000 0.265 90 M C 1.965 178.279 176.300 0.023 0.000 1.064 90 M CA 1.117 56.438 55.300 0.035 0.000 1.109 90 M CB -0.497 32.124 32.600 0.035 0.000 1.396 90 M HN 0.062 nan 8.290 nan 0.000 0.430 91 L N -0.967 120.270 121.223 0.024 0.000 2.007 91 L HA -0.099 4.241 4.340 0.000 0.000 0.205 91 L C 2.680 179.548 176.870 -0.003 0.000 1.073 91 L CA 0.995 55.848 54.840 0.021 0.000 0.744 91 L CB -1.236 40.838 42.059 0.026 0.000 0.898 91 L HN 0.206 nan 8.230 nan 0.000 0.435 92 A N 0.324 123.134 122.820 -0.016 0.000 1.870 92 A HA -0.230 4.090 4.320 0.000 0.000 0.219 92 A C 1.388 178.928 177.584 -0.074 0.000 1.286 92 A CA 2.437 54.453 52.037 -0.035 0.000 0.682 92 A CB -1.542 17.435 19.000 -0.038 0.000 0.844 92 A HN 0.512 nan 8.150 nan 0.000 0.460 93 T N -1.846 112.615 114.554 -0.155 0.000 2.749 93 T HA 0.436 4.786 4.350 0.000 0.000 0.295 93 T C 0.159 174.587 174.700 -0.453 0.000 0.936 93 T CA 0.269 62.165 62.100 -0.339 0.000 1.060 93 T CB -0.199 68.382 68.868 -0.478 0.000 0.904 93 T HN 1.054 nan 8.240 nan 0.000 0.500 94 H N 1.767 120.841 119.070 0.008 0.000 2.252 94 H HA -0.093 4.463 4.556 0.000 0.000 0.309 94 H C -2.257 173.067 175.328 -0.007 0.000 0.889 94 H CA -0.146 55.905 56.048 0.004 0.000 1.021 94 H CB -1.196 28.568 29.762 0.002 0.000 1.597 94 H HN 0.561 nan 8.280 nan 0.000 0.317 95 P HA -0.132 nan 4.420 nan 0.000 0.231 95 P C 1.434 178.765 177.300 0.052 0.000 1.168 95 P CA 1.142 64.286 63.100 0.072 0.000 0.779 95 P CB 0.245 31.974 31.700 0.048 0.000 0.844 96 E N 0.971 121.203 120.200 0.053 0.000 2.396 96 E HA -0.205 4.145 4.350 0.000 0.000 0.200 96 E C 1.867 178.466 176.600 -0.001 0.000 1.023 96 E CA 0.787 57.196 56.400 0.015 0.000 0.857 96 E CB -0.755 28.938 29.700 -0.013 0.000 0.775 96 E HN 0.125 nan 8.360 nan 0.000 0.525 97 R N 1.542 122.044 120.500 0.004 0.000 2.062 97 R HA -0.117 4.223 4.340 0.000 0.000 0.231 97 R C 2.686 178.961 176.300 -0.041 0.000 1.136 97 R CA 1.959 58.044 56.100 -0.026 0.000 0.948 97 R CB -1.012 29.259 30.300 -0.048 0.000 0.845 97 R HN 0.220 nan 8.270 nan 0.000 0.430 98 V N -0.235 119.632 119.914 -0.080 0.000 2.277 98 V HA -0.278 3.842 4.120 0.000 0.000 0.253 98 V C 2.113 178.221 176.094 0.023 0.000 1.067 98 V CA 2.234 64.474 62.300 -0.100 0.000 1.047 98 V CB -1.031 30.784 31.823 -0.015 0.000 0.649 98 V HN 0.349 nan 8.190 nan 0.000 0.447 99 L N 0.542 121.790 121.223 0.042 0.000 2.046 99 L HA -0.132 4.208 4.340 0.000 0.000 0.208 99 L C 2.688 179.617 176.870 0.100 0.000 1.077 99 L CA 2.626 57.505 54.840 0.065 0.000 0.747 99 L CB -1.133 40.951 42.059 0.042 0.000 0.896 99 L HN 0.582 nan 8.230 nan 0.000 0.432 100 E N -1.222 119.046 120.200 0.113 0.000 2.017 100 E HA -0.274 4.076 4.350 0.000 0.000 0.193 100 E C 2.107 178.811 176.600 0.174 0.000 0.997 100 E CA 1.147 57.687 56.400 0.233 0.000 0.804 100 E CB -0.322 29.549 29.700 0.285 0.000 0.757 100 E HN 0.505 nan 8.360 nan 0.000 0.448 101 H N 1.015 120.082 119.070 -0.005 0.000 2.265 101 H HA -0.184 4.372 4.556 0.000 0.000 0.293 101 H C 2.031 177.367 175.328 0.013 0.000 1.089 101 H CA 2.116 58.134 56.048 -0.051 0.000 1.244 101 H CB -0.352 29.335 29.762 -0.126 0.000 1.355 101 H HN 0.185 nan 8.280 nan 0.000 0.485 102 A N 0.224 123.227 122.820 0.305 0.000 1.958 102 A HA -0.171 4.149 4.320 0.000 0.000 0.221 102 A C 2.984 180.645 177.584 0.128 0.000 1.178 102 A CA 2.406 54.578 52.037 0.224 0.000 0.642 102 A CB -0.908 18.186 19.000 0.158 0.000 0.816 102 A HN 0.332 nan 8.150 nan 0.000 0.453 103 V N -0.666 119.311 119.914 0.104 0.000 2.331 103 V HA -0.155 3.965 4.120 0.000 0.000 0.242 103 V C 2.347 178.451 176.094 0.018 0.000 1.034 103 V CA 1.919 64.264 62.300 0.075 0.000 1.027 103 V CB -0.730 31.165 31.823 0.119 0.000 0.667 103 V HN 0.612 nan 8.190 nan 0.000 0.457 104 K N 0.658 121.019 120.400 -0.065 0.000 2.097 104 K HA -0.262 4.058 4.320 0.000 0.000 0.214 104 K C 1.991 178.479 176.600 -0.187 0.000 1.052 104 K CA 2.105 58.217 56.287 -0.291 0.000 0.932 104 K CB -0.730 31.363 32.500 -0.679 0.000 0.716 104 K HN 0.534 nan 8.250 nan 0.000 0.455 105 G N -0.117 108.603 108.800 -0.133 0.000 2.509 105 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 105 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 105 G C 1.030 175.910 174.900 -0.033 0.000 1.124 105 G CA 0.463 45.518 45.100 -0.075 0.000 0.776 105 G HN 0.275 nan 8.290 nan 0.000 0.547 106 M N 0.435 120.023 119.600 -0.020 0.000 2.551 106 M HA 0.413 4.893 4.480 0.000 0.000 0.252 106 M C -0.417 175.873 176.300 -0.017 0.000 1.219 106 M CA 0.236 55.530 55.300 -0.010 0.000 0.978 106 M CB 0.317 32.920 32.600 0.004 0.000 1.533 106 M HN -0.033 nan 8.290 nan 0.000 0.474 107 L N -0.819 120.389 121.223 -0.025 0.000 2.333 107 L HA 0.642 4.982 4.340 0.000 0.000 0.263 107 L C -2.264 174.597 176.870 -0.016 0.000 1.014 107 L CA -2.229 52.602 54.840 -0.015 0.000 0.820 107 L CB 1.422 43.478 42.059 -0.005 0.000 1.352 107 L HN -0.123 nan 8.230 nan 0.000 0.421 108 P HA 0.006 nan 4.420 nan 0.000 0.271 108 P C -0.209 177.083 177.300 -0.014 0.000 1.233 108 P CA -0.135 62.970 63.100 0.009 0.000 0.795 108 P CB 0.543 32.266 31.700 0.040 0.000 0.936 109 K N 0.325 120.717 120.400 -0.014 0.000 2.308 109 K HA 0.135 4.456 4.320 0.000 0.000 0.197 109 K C 1.392 177.978 176.600 -0.023 0.000 1.049 109 K CA 0.424 56.694 56.287 -0.029 0.000 0.991 109 K CB -0.649 31.835 32.500 -0.026 0.000 0.836 109 K HN 0.619 nan 8.250 nan 0.000 0.500 110 G N 2.758 111.552 108.800 -0.010 0.000 2.680 110 G HA2 -0.044 3.916 3.960 0.000 0.000 0.274 110 G HA3 -0.044 3.916 3.960 0.000 0.000 0.274 110 G C -1.652 173.241 174.900 -0.012 0.000 1.292 110 G CA -0.629 44.465 45.100 -0.009 0.000 1.007 110 G HN -0.051 nan 8.290 nan 0.000 0.578 111 P HA -0.145 nan 4.420 nan 0.000 0.214 111 P C 2.186 179.480 177.300 -0.010 0.000 1.169 111 P CA 1.727 64.820 63.100 -0.011 0.000 0.908 111 P CB -0.091 31.602 31.700 -0.012 0.000 0.791 112 L N -2.635 118.580 121.223 -0.012 0.000 2.275 112 L HA 0.090 4.430 4.340 0.000 0.000 0.215 112 L C 2.064 178.931 176.870 -0.006 0.000 1.119 112 L CA 1.917 56.748 54.840 -0.015 0.000 0.790 112 L CB -1.584 40.461 42.059 -0.024 0.000 0.919 112 L HN -0.060 nan 8.230 nan 0.000 0.443 113 G N 0.700 109.500 108.800 0.000 0.000 2.498 113 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 113 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 113 G C 1.618 176.521 174.900 0.005 0.000 1.119 113 G CA 0.654 45.756 45.100 0.004 0.000 0.766 113 G HN 0.565 nan 8.290 nan 0.000 0.552 114 R N -0.781 119.724 120.500 0.008 0.000 2.225 114 R HA 0.280 4.620 4.340 0.000 0.000 0.194 114 R C 2.318 178.664 176.300 0.078 0.000 0.957 114 R CA -0.138 55.987 56.100 0.041 0.000 1.042 114 R CB -0.090 30.215 30.300 0.010 0.000 1.004 114 R HN 0.170 nan 8.270 nan 0.000 0.509 115 R N 1.492 122.004 120.500 0.019 0.000 2.096 115 R HA -0.002 4.338 4.340 0.000 0.000 0.235 115 R C 1.888 178.150 176.300 -0.063 0.000 1.127 115 R CA 1.185 57.275 56.100 -0.016 0.000 0.968 115 R CB -0.112 30.169 30.300 -0.032 0.000 0.861 115 R HN 0.174 nan 8.270 nan 0.000 0.440 116 L N -0.712 120.481 121.223 -0.049 0.000 2.313 116 L HA -0.054 4.286 4.340 0.000 0.000 0.214 116 L C 2.001 178.833 176.870 -0.063 0.000 1.119 116 L CA 0.271 55.047 54.840 -0.107 0.000 0.809 116 L CB -0.348 41.675 42.059 -0.060 0.000 0.933 116 L HN 0.173 nan 8.230 nan 0.000 0.449 117 F N 1.557 121.430 119.950 -0.128 0.000 2.234 117 F HA -0.152 4.375 4.527 0.000 0.000 0.299 117 F C 2.243 177.971 175.800 -0.120 0.000 1.087 117 F CA 1.366 59.298 58.000 -0.114 0.000 1.340 117 F CB -0.160 38.786 39.000 -0.090 0.000 1.031 117 F HN -0.108 nan 8.300 nan 0.000 0.500 118 K N -0.241 120.067 120.400 -0.153 0.000 2.211 118 K HA -0.082 4.238 4.320 0.000 0.000 0.203 118 K C 1.773 178.213 176.600 -0.268 0.000 1.050 118 K CA 0.727 56.883 56.287 -0.218 0.000 0.945 118 K CB -0.124 32.324 32.500 -0.087 0.000 0.732 118 K HN 0.101 nan 8.250 nan 0.000 0.451 119 R N 0.880 121.153 120.500 -0.377 0.000 2.339 119 R HA 0.048 4.388 4.340 0.000 0.000 0.199 119 R C 0.668 176.748 176.300 -0.367 0.000 1.018 119 R CA 0.338 56.062 56.100 -0.628 0.000 1.036 119 R CB -0.579 29.160 30.300 -0.935 0.000 0.899 119 R HN 0.227 nan 8.270 nan 0.000 0.473 120 L N 1.206 122.235 121.223 -0.323 0.000 2.319 120 L HA 0.399 4.739 4.340 0.000 0.000 0.281 120 L C -1.166 175.530 176.870 -0.290 0.000 1.005 120 L CA -0.727 53.957 54.840 -0.261 0.000 0.828 120 L CB 1.120 43.027 42.059 -0.254 0.000 1.227 120 L HN -0.239 nan 8.230 nan 0.000 0.415 121 K N 4.074 124.383 120.400 -0.151 0.000 2.244 121 K HA 0.651 4.971 4.320 0.000 0.000 0.260 121 K C -1.240 175.175 176.600 -0.308 0.000 0.951 121 K CA -0.387 55.759 56.287 -0.235 0.000 0.826 121 K CB 2.371 34.873 32.500 0.005 0.000 1.108 121 K HN 0.358 nan 8.250 nan 0.000 0.433 122 V N 4.065 123.665 119.914 -0.522 0.000 2.540 122 V HA 0.467 4.587 4.120 0.000 0.000 0.302 122 V C -1.340 174.405 176.094 -0.581 0.000 1.035 122 V CA -0.854 61.227 62.300 -0.364 0.000 0.873 122 V CB 1.075 32.790 31.823 -0.181 0.000 0.992 122 V HN 0.606 nan 8.190 nan 0.000 0.428 123 Y N 1.853 122.180 120.300 0.045 0.000 2.391 123 Y HA 0.636 5.186 4.550 0.000 0.000 0.341 123 Y C 0.496 176.427 175.900 0.051 0.000 0.965 123 Y CA -0.827 57.306 58.100 0.054 0.000 1.067 123 Y CB 2.041 40.546 38.460 0.077 0.000 1.199 123 Y HN 0.651 nan 8.280 nan 0.000 0.450 124 A N 2.470 125.400 122.820 0.184 0.000 3.037 124 A HA 0.523 4.843 4.320 0.000 0.000 0.272 124 A C 0.815 178.477 177.584 0.130 0.000 1.723 124 A CA 0.736 52.848 52.037 0.125 0.000 1.413 124 A CB -1.128 17.930 19.000 0.097 0.000 1.112 124 A HN 1.022 nan 8.150 nan 0.000 0.606 125 G N 1.063 109.946 108.800 0.139 0.000 2.474 125 G HA2 0.451 4.411 3.960 0.000 0.000 0.205 125 G HA3 0.451 4.411 3.960 0.000 0.000 0.205 125 G C -1.548 173.399 174.900 0.078 0.000 1.934 125 G CA -0.042 45.122 45.100 0.107 0.000 0.713 125 G HN 0.461 nan 8.290 nan 0.000 0.773 126 P HA 0.169 nan 4.420 nan 0.000 0.323 126 P C -0.960 176.400 177.300 0.100 0.000 1.374 126 P CA 0.719 63.879 63.100 0.099 0.000 0.798 126 P CB 0.023 31.769 31.700 0.077 0.000 1.763 127 D N -3.552 116.923 120.400 0.124 0.000 10.338 127 D HA -0.043 4.597 4.640 0.000 0.000 0.295 127 D C -0.197 176.129 176.300 0.044 0.000 2.959 127 D CA 0.542 54.612 54.000 0.117 0.000 2.744 127 D CB -1.177 39.633 40.800 0.017 0.000 1.128 127 D HN 0.720 nan 8.370 nan 0.000 0.860 128 H N -0.508 118.468 119.070 -0.158 0.000 3.048 128 H HA 0.752 5.308 4.556 0.000 0.000 0.296 128 H C -2.704 172.505 175.328 -0.198 0.000 1.508 128 H CA -1.952 53.885 56.048 -0.352 0.000 1.250 128 H CB 0.020 29.741 29.762 -0.068 0.000 1.896 128 H HN 0.092 nan 8.280 nan 0.000 0.604 129 P HA 0.072 nan 4.420 nan 0.000 0.244 129 P C -0.477 176.319 177.300 -0.840 0.000 1.632 129 P CA -0.174 62.588 63.100 -0.564 0.000 0.944 129 P CB -0.912 30.616 31.700 -0.286 0.000 1.569 130 H N -0.498 118.111 119.070 -0.770 0.000 1.920 130 H HA -0.235 4.321 4.556 0.000 0.000 0.336 130 H C 1.075 176.257 175.328 -0.242 0.000 0.886 130 H CA 0.375 56.121 56.048 -0.504 0.000 1.098 130 H CB -1.264 28.244 29.762 -0.423 0.000 1.566 130 H HN 0.310 nan 8.280 nan 0.000 0.329 131 Q N 0.530 120.162 119.800 -0.280 0.000 2.030 131 Q HA 0.045 4.385 4.340 0.000 0.000 0.204 131 Q C 0.981 176.766 176.000 -0.358 0.000 0.986 131 Q CA 2.006 57.578 55.803 -0.386 0.000 0.843 131 Q CB 0.217 28.595 28.738 -0.599 0.000 0.904 131 Q HN 0.819 nan 8.270 nan 0.000 0.420 132 A N -1.553 121.051 122.820 -0.360 0.000 4.028 132 A HA 0.212 4.532 4.320 0.000 0.000 0.281 132 A C 0.493 177.984 177.584 -0.154 0.000 1.061 132 A CA 0.320 52.191 52.037 -0.277 0.000 0.580 132 A CB -0.170 18.587 19.000 -0.406 0.000 1.662 132 A HN 0.233 nan 8.150 nan 0.000 0.781 133 Q N -0.243 119.488 119.800 -0.114 0.000 2.251 133 Q HA -0.360 3.980 4.340 0.000 0.000 0.297 133 Q C 0.555 176.583 176.000 0.046 0.000 1.058 133 Q CA 3.404 59.201 55.803 -0.009 0.000 0.937 133 Q CB -0.273 28.485 28.738 0.035 0.000 0.956 133 Q HN 1.175 nan 8.270 nan 0.000 0.510 134 R N 0.506 121.072 120.500 0.111 0.000 3.201 134 R HA -0.112 4.228 4.340 0.000 0.000 0.254 134 R C -2.598 173.753 176.300 0.084 0.000 0.978 134 R CA 0.487 56.667 56.100 0.135 0.000 0.661 134 R CB -1.461 28.907 30.300 0.112 0.000 1.170 134 R HN 0.396 nan 8.270 nan 0.000 0.430 135 P HA 0.059 nan 4.420 nan 0.000 0.276 135 P C -0.061 177.271 177.300 0.053 0.000 1.264 135 P CA 0.160 63.299 63.100 0.065 0.000 0.769 135 P CB 0.778 32.522 31.700 0.073 0.000 0.840 136 E N 3.687 123.906 120.200 0.032 0.000 2.467 136 E HA -0.022 4.328 4.350 0.000 0.000 0.264 136 E C -0.012 176.607 176.600 0.031 0.000 1.020 136 E CA 0.245 56.658 56.400 0.022 0.000 0.945 136 E CB 0.483 30.189 29.700 0.011 0.000 0.942 136 E HN 0.309 nan 8.360 nan 0.000 0.449 137 K N 2.472 122.889 120.400 0.029 0.000 2.312 137 K HA 0.571 4.891 4.320 0.000 0.000 0.236 137 K C -0.202 176.413 176.600 0.025 0.000 1.079 137 K CA -0.728 55.579 56.287 0.032 0.000 0.900 137 K CB 1.164 33.685 32.500 0.036 0.000 1.297 137 K HN 0.534 nan 8.250 nan 0.000 0.498 138 L N 0.000 121.238 121.223 0.025 0.000 2.949 138 L HA 0.000 4.340 4.340 0.000 0.000 0.249 138 L CA 0.000 54.853 54.840 0.021 0.000 0.813 138 L CB 0.000 42.071 42.059 0.020 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502