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 1jvo_1_G DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.561 177.584 -0.039 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 1 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 2 E N -0.219 119.948 120.200 -0.056 0.000 2.165 2 E HA 0.499 4.849 4.350 0.000 0.000 0.266 2 E C -0.695 175.866 176.600 -0.065 0.000 0.889 2 E CA 0.073 56.456 56.400 -0.028 0.000 0.756 2 E CB 1.138 30.822 29.700 -0.027 0.000 1.131 2 E HN 1.163 nan 8.360 nan 0.000 0.411 3 c N 2.673 121.278 118.600 0.008 0.000 4.417 3 c HA -0.166 4.404 4.570 0.000 0.000 0.284 3 c C 0.248 173.940 174.090 -0.663 0.000 1.379 3 c CA 0.935 57.233 56.329 -0.052 0.000 1.918 3 c CB -3.151 39.319 42.510 -0.066 0.000 1.280 3 c HN 0.725 nan 8.230 nan 0.000 0.783 4 S N -2.042 113.236 115.700 -0.704 0.000 2.565 4 S HA 0.813 5.283 4.470 0.000 0.000 0.269 4 S C -1.243 173.047 174.600 -0.517 0.000 1.153 4 S CA -0.025 57.624 58.200 -0.917 0.000 0.835 4 S CB 2.145 65.040 63.200 -0.508 0.000 1.122 4 S HN 1.603 nan 8.310 nan 0.000 0.462 5 V N 0.867 120.508 119.914 -0.455 0.000 3.012 5 V HA 0.650 4.770 4.120 0.000 0.000 0.307 5 V C -2.129 173.826 176.094 -0.232 0.000 1.166 5 V CA -0.568 61.610 62.300 -0.204 0.000 0.974 5 V CB 2.311 34.115 31.823 -0.031 0.000 1.040 5 V HN 1.067 nan 8.190 nan 0.000 0.428 6 D N 4.880 125.187 120.400 -0.155 0.000 2.349 6 D HA 0.567 5.207 4.640 0.000 0.000 0.232 6 D C -0.495 175.738 176.300 -0.112 0.000 1.071 6 D CA 0.276 54.193 54.000 -0.137 0.000 0.832 6 D CB 1.841 42.587 40.800 -0.091 0.000 1.086 6 D HN 0.645 nan 8.370 nan 0.000 0.504 7 I N 1.300 121.790 120.570 -0.134 0.000 2.646 7 I HA 0.386 4.556 4.170 0.000 0.000 0.299 7 I C -1.161 174.973 176.117 0.029 0.000 1.036 7 I CA -0.560 60.693 61.300 -0.080 0.000 1.074 7 I CB 1.432 39.297 38.000 -0.226 0.000 1.258 7 I HN 0.182 nan 8.210 nan 0.000 0.430 8 Q N 3.985 123.856 119.800 0.118 0.000 2.413 8 Q HA 0.624 4.964 4.340 0.000 0.000 0.276 8 Q C -0.896 175.194 176.000 0.151 0.000 1.099 8 Q CA -0.991 54.886 55.803 0.122 0.000 0.814 8 Q CB 2.405 31.181 28.738 0.064 0.000 1.379 8 Q HN 0.815 nan 8.270 nan 0.000 0.436 9 G N 1.568 110.353 108.800 -0.025 0.000 2.644 9 G HA2 0.452 4.412 3.960 0.000 0.000 0.300 9 G HA3 0.452 4.412 3.960 0.000 0.000 0.300 9 G C -0.874 173.779 174.900 -0.411 0.000 1.395 9 G CA -0.481 44.373 45.100 -0.411 0.000 0.964 9 G HN 0.619 nan 8.290 nan 0.000 0.511 10 N N 0.545 119.055 118.700 -0.316 0.000 2.671 10 N HA 0.311 5.051 4.740 0.000 0.000 0.303 10 N C 0.338 175.831 175.510 -0.029 0.000 1.277 10 N CA -0.960 52.005 53.050 -0.141 0.000 0.933 10 N CB 1.139 39.591 38.487 -0.059 0.000 1.190 10 N HN 0.151 nan 8.380 nan 0.000 0.600 11 D N -1.027 119.403 120.400 0.050 0.000 2.310 11 D HA -0.094 4.546 4.640 0.000 0.000 0.212 11 D C 0.514 176.803 176.300 -0.018 0.000 0.965 11 D CA 1.061 55.093 54.000 0.053 0.000 0.879 11 D CB 0.011 40.849 40.800 0.063 0.000 0.921 11 D HN 0.511 nan 8.370 nan 0.000 0.510 12 Q N -0.204 119.568 119.800 -0.045 0.000 2.415 12 Q HA 0.186 4.526 4.340 0.000 0.000 0.206 12 Q C 0.698 176.624 176.000 -0.124 0.000 0.946 12 Q CA -0.179 55.584 55.803 -0.066 0.000 0.951 12 Q CB -0.122 28.586 28.738 -0.050 0.000 1.026 12 Q HN 0.155 nan 8.270 nan 0.000 0.510 13 M N 0.302 119.790 119.600 -0.186 0.000 2.353 13 M HA -0.317 4.163 4.480 0.000 0.000 0.202 13 M C -1.545 174.538 176.300 -0.361 0.000 0.434 13 M CA 0.646 55.742 55.300 -0.341 0.000 0.477 13 M CB -0.785 31.620 32.600 -0.324 0.000 1.592 13 M HN 0.214 nan 8.290 nan 0.000 0.895 14 Q N -0.019 119.557 119.800 -0.374 0.000 2.379 14 Q HA 0.610 4.950 4.340 0.000 0.000 0.278 14 Q C -1.206 174.625 176.000 -0.282 0.000 1.068 14 Q CA -0.855 54.780 55.803 -0.281 0.000 0.816 14 Q CB 1.765 30.435 28.738 -0.113 0.000 1.387 14 Q HN 0.260 nan 8.270 nan 0.000 0.413 15 F N 2.078 121.990 119.950 -0.063 0.000 2.377 15 F HA 0.169 4.696 4.527 0.000 0.000 0.328 15 F C 1.382 177.203 175.800 0.035 0.000 1.094 15 F CA -1.005 57.002 58.000 0.012 0.000 1.093 15 F CB 0.802 39.913 39.000 0.184 0.000 1.214 15 F HN 0.570 nan 8.300 nan 0.000 0.518 16 N N 0.530 119.393 118.700 0.272 0.000 2.362 16 N HA 0.006 4.746 4.740 0.000 0.000 0.211 16 N C -0.331 175.268 175.510 0.148 0.000 1.170 16 N CA 0.333 53.473 53.050 0.150 0.000 0.828 16 N CB 0.300 38.843 38.487 0.094 0.000 1.034 16 N HN 0.589 nan 8.380 nan 0.000 0.475 17 T N -0.126 114.558 114.554 0.217 0.000 3.094 17 T HA 0.172 4.522 4.350 0.000 0.000 0.373 17 T C -1.297 173.604 174.700 0.335 0.000 1.806 17 T CA -0.612 61.612 62.100 0.206 0.000 1.107 17 T CB 0.164 69.119 68.868 0.145 0.000 1.632 17 T HN 0.302 nan 8.240 nan 0.000 0.488 18 N N 1.490 120.360 118.700 0.284 0.000 2.170 18 N HA 0.540 5.280 4.740 0.000 0.000 0.222 18 N C -0.304 175.374 175.510 0.280 0.000 1.218 18 N CA 0.059 53.270 53.050 0.269 0.000 0.889 18 N CB 1.267 39.817 38.487 0.104 0.000 1.083 18 N HN 0.754 nan 8.380 nan 0.000 0.520 19 A N 0.561 123.584 122.820 0.337 0.000 2.408 19 A HA 0.714 5.034 4.320 0.000 0.000 0.295 19 A C -1.280 176.464 177.584 0.267 0.000 1.040 19 A CA -0.618 51.600 52.037 0.301 0.000 0.707 19 A CB 1.053 20.149 19.000 0.160 0.000 1.235 19 A HN 0.184 nan 8.150 nan 0.000 0.418 20 I N 1.666 122.405 120.570 0.282 0.000 2.509 20 I HA 0.442 4.612 4.170 0.000 0.000 0.293 20 I C -0.374 175.782 176.117 0.064 0.000 1.020 20 I CA -0.416 60.960 61.300 0.126 0.000 1.088 20 I CB 2.628 40.664 38.000 0.060 0.000 1.267 20 I HN 0.570 nan 8.210 nan 0.000 0.430 21 T N 5.324 119.879 114.554 0.001 0.000 2.791 21 T HA 0.377 4.727 4.350 0.000 0.000 0.288 21 T C -0.302 174.297 174.700 -0.168 0.000 0.999 21 T CA -0.413 61.662 62.100 -0.041 0.000 0.952 21 T CB 1.503 70.376 68.868 0.008 0.000 0.938 21 T HN 0.152 nan 8.240 nan 0.000 0.444 22 V N 4.017 123.767 119.914 -0.273 0.000 2.364 22 V HA 0.222 4.342 4.120 0.000 0.000 0.272 22 V C 0.411 176.408 176.094 -0.161 0.000 1.036 22 V CA -0.891 61.149 62.300 -0.434 0.000 0.880 22 V CB 1.191 32.681 31.823 -0.555 0.000 0.991 22 V HN 0.801 nan 8.190 nan 0.000 0.460 23 D N 4.353 124.712 120.400 -0.069 0.000 2.417 23 D HA 0.067 4.707 4.640 0.000 0.000 0.250 23 D C 1.186 177.476 176.300 -0.018 0.000 1.166 23 D CA 0.092 54.083 54.000 -0.015 0.000 0.881 23 D CB 1.123 41.936 40.800 0.021 0.000 1.164 23 D HN 0.493 nan 8.370 nan 0.000 0.467 24 K N 1.417 121.810 120.400 -0.012 0.000 2.218 24 K HA -0.157 4.163 4.320 0.000 0.000 0.205 24 K C 1.862 178.460 176.600 -0.003 0.000 1.046 24 K CA 1.345 57.628 56.287 -0.006 0.000 0.933 24 K CB -0.042 32.460 32.500 0.004 0.000 0.728 24 K HN 0.451 nan 8.250 nan 0.000 0.454 25 S N 0.233 115.933 115.700 0.000 0.000 2.474 25 S HA -0.064 4.406 4.470 0.000 0.000 0.235 25 S C 0.999 175.598 174.600 -0.003 0.000 0.997 25 S CA 0.069 58.269 58.200 -0.000 0.000 0.949 25 S CB -0.563 62.638 63.200 0.002 0.000 0.766 25 S HN 0.177 nan 8.310 nan 0.000 0.517 26 c N 2.519 121.119 118.600 0.000 0.000 2.593 26 c HA 0.433 5.003 4.570 0.000 0.000 0.409 26 c C 1.695 175.771 174.090 -0.023 0.000 1.304 26 c CA -0.564 55.764 56.329 -0.002 0.000 2.007 26 c CB 0.702 43.236 42.510 0.040 0.000 2.614 26 c HN 0.458 nan 8.230 nan 0.000 0.585 27 K N 0.714 121.093 120.400 -0.034 0.000 2.076 27 K HA -0.010 4.310 4.320 0.000 0.000 0.204 27 K C 0.856 177.416 176.600 -0.066 0.000 1.051 27 K CA 1.253 57.516 56.287 -0.039 0.000 0.949 27 K CB 0.041 32.520 32.500 -0.036 0.000 0.726 27 K HN 0.905 nan 8.250 nan 0.000 0.443 28 Q N -1.552 118.191 119.800 -0.095 0.000 2.456 28 Q HA 0.414 4.754 4.340 0.000 0.000 0.284 28 Q C -1.280 174.600 176.000 -0.200 0.000 1.061 28 Q CA -0.937 54.760 55.803 -0.177 0.000 0.799 28 Q CB 1.474 30.120 28.738 -0.153 0.000 1.445 28 Q HN -0.067 nan 8.270 nan 0.000 0.411 29 F N 0.451 120.013 119.950 -0.648 0.000 2.538 29 F HA 0.657 5.184 4.527 0.000 0.000 0.325 29 F C -0.974 174.523 175.800 -0.504 0.000 1.066 29 F CA -0.313 57.320 58.000 -0.612 0.000 0.946 29 F CB 2.638 41.167 39.000 -0.784 0.000 1.199 29 F HN 0.610 nan 8.300 nan 0.000 0.473 30 T N 4.000 117.970 114.554 -0.972 0.000 2.848 30 T HA 0.562 4.912 4.350 0.000 0.000 0.285 30 T C -1.328 172.966 174.700 -0.676 0.000 0.995 30 T CA -0.544 61.199 62.100 -0.595 0.000 0.970 30 T CB 1.602 70.209 68.868 -0.435 0.000 0.976 30 T HN 0.327 nan 8.240 nan 0.000 0.441 31 V N 4.656 124.297 119.914 -0.455 0.000 2.448 31 V HA 0.452 4.572 4.120 0.000 0.000 0.295 31 V C -0.533 175.304 176.094 -0.428 0.000 1.025 31 V CA -1.000 60.947 62.300 -0.587 0.000 0.859 31 V CB 1.601 32.747 31.823 -1.128 0.000 0.988 31 V HN 0.787 nan 8.190 nan 0.000 0.431 32 N N 4.827 123.313 118.700 -0.357 0.000 2.511 32 N HA 0.399 5.139 4.740 0.000 0.000 0.249 32 N C -0.908 174.499 175.510 -0.172 0.000 0.971 32 N CA -0.450 52.469 53.050 -0.217 0.000 0.938 32 N CB 2.294 40.678 38.487 -0.172 0.000 1.131 32 N HN 0.466 nan 8.380 nan 0.000 0.505 33 L N 2.245 123.407 121.223 -0.102 0.000 2.307 33 L HA 0.509 4.849 4.340 0.000 0.000 0.282 33 L C 0.009 176.917 176.870 0.063 0.000 1.051 33 L CA -0.168 54.675 54.840 0.005 0.000 0.804 33 L CB 1.021 43.142 42.059 0.104 0.000 1.197 33 L HN 0.561 nan 8.230 nan 0.000 0.431 34 S N 2.798 118.555 115.700 0.094 0.000 2.549 34 S HA 0.485 4.955 4.470 0.000 0.000 0.280 34 S C -0.996 173.711 174.600 0.179 0.000 1.109 34 S CA -0.742 57.529 58.200 0.117 0.000 0.905 34 S CB 1.433 64.674 63.200 0.069 0.000 1.081 34 S HN 0.726 nan 8.310 nan 0.000 0.477 35 H N 3.317 122.447 119.070 0.101 0.000 2.725 35 H HA 0.425 4.981 4.556 0.000 0.000 0.283 35 H C -2.292 173.080 175.328 0.073 0.000 1.110 35 H CA -2.191 53.928 56.048 0.119 0.000 1.289 35 H CB 1.656 31.491 29.762 0.121 0.000 1.400 35 H HN 0.491 nan 8.280 nan 0.000 0.493 36 P HA 0.065 nan 4.420 nan 0.000 0.245 36 P C 0.865 178.293 177.300 0.213 0.000 1.212 36 P CA 0.126 63.336 63.100 0.184 0.000 0.774 36 P CB 0.420 32.179 31.700 0.099 0.000 0.999 37 G N 0.751 109.813 108.800 0.436 0.000 2.525 37 G HA2 0.042 4.002 3.960 0.000 0.000 0.276 37 G HA3 0.042 4.002 3.960 0.000 0.000 0.276 37 G C 0.536 175.498 174.900 0.104 0.000 1.388 37 G CA -0.277 45.004 45.100 0.301 0.000 1.050 37 G HN 0.125 nan 8.290 nan 0.000 0.520 38 N N -1.990 116.740 118.700 0.049 0.000 2.360 38 N HA 0.171 4.911 4.740 0.000 0.000 0.211 38 N C 0.378 175.852 175.510 -0.058 0.000 1.147 38 N CA -0.343 52.697 53.050 -0.016 0.000 0.866 38 N CB 0.373 38.862 38.487 0.004 0.000 1.206 38 N HN 0.207 nan 8.380 nan 0.000 0.478 39 L N 3.361 124.559 121.223 -0.041 0.000 2.456 39 L HA 0.227 4.567 4.340 0.000 0.000 0.272 39 L C -1.960 174.826 176.870 -0.140 0.000 1.189 39 L CA -1.485 53.319 54.840 -0.060 0.000 0.846 39 L CB -0.033 42.011 42.059 -0.025 0.000 1.111 39 L HN -0.025 nan 8.230 nan 0.000 0.475 40 P HA 0.023 nan 4.420 nan 0.000 0.274 40 P C 0.074 177.330 177.300 -0.073 0.000 1.246 40 P CA -0.572 62.472 63.100 -0.093 0.000 0.795 40 P CB 0.866 32.544 31.700 -0.037 0.000 1.006 41 K N 0.602 120.978 120.400 -0.041 0.000 2.242 41 K HA -0.215 4.105 4.320 0.000 0.000 0.206 41 K C 1.697 178.397 176.600 0.167 0.000 1.045 41 K CA 1.615 57.929 56.287 0.045 0.000 0.930 41 K CB -0.510 32.037 32.500 0.077 0.000 0.726 41 K HN 0.384 nan 8.250 nan 0.000 0.462 42 C N -0.437 118.948 119.300 0.141 0.000 2.413 42 C HA -0.128 4.332 4.460 0.000 0.000 0.278 42 C C 2.602 177.783 174.990 0.319 0.000 1.224 42 C CA 1.071 60.224 59.018 0.225 0.000 1.732 42 C CB -0.504 27.312 27.740 0.126 0.000 2.050 42 C HN 0.364 nan 8.230 nan 0.000 0.463 43 V N -1.044 118.936 119.914 0.110 0.000 2.500 43 V HA 0.046 4.166 4.120 0.000 0.000 0.243 43 V C 1.216 177.158 176.094 -0.253 0.000 1.039 43 V CA 1.339 63.661 62.300 0.037 0.000 1.053 43 V CB -0.322 31.514 31.823 0.022 0.000 0.695 43 V HN 0.471 nan 8.190 nan 0.000 0.463 44 M N 0.993 120.399 119.600 -0.324 0.000 3.189 44 M HA 0.516 4.996 4.480 0.000 0.000 0.365 44 M C 0.285 176.228 176.300 -0.595 0.000 1.447 44 M CA -0.515 54.524 55.300 -0.435 0.000 0.739 44 M CB 0.231 32.741 32.600 -0.149 0.000 1.411 44 M HN 0.170 nan 8.290 nan 0.000 0.494 45 G N 0.350 108.722 108.800 -0.714 0.000 2.467 45 G HA2 0.465 4.425 3.960 0.000 0.000 0.257 45 G HA3 0.465 4.425 3.960 0.000 0.000 0.257 45 G C -0.762 173.956 174.900 -0.304 0.000 1.227 45 G CA -0.140 44.796 45.100 -0.273 0.000 0.835 45 G HN 0.570 nan 8.290 nan 0.000 0.556 46 H N 0.251 119.471 119.070 0.251 0.000 2.865 46 H HA 0.498 5.054 4.556 0.000 0.000 0.372 46 H C -0.200 175.311 175.328 0.305 0.000 1.173 46 H CA -0.791 55.398 56.048 0.235 0.000 1.147 46 H CB 2.506 32.310 29.762 0.069 0.000 1.805 46 H HN 0.708 nan 8.280 nan 0.000 0.553 47 N N -0.303 118.687 118.700 0.483 0.000 2.732 47 N HA 0.150 4.890 4.740 0.000 0.000 0.259 47 N C -1.853 173.957 175.510 0.501 0.000 1.402 47 N CA -0.933 52.372 53.050 0.425 0.000 0.829 47 N CB 1.644 40.331 38.487 0.334 0.000 1.495 47 N HN 0.645 nan 8.380 nan 0.000 0.511 48 W N 1.460 122.892 121.300 0.220 0.000 2.424 48 W HA 0.692 5.352 4.660 0.000 0.000 0.318 48 W C -1.761 174.755 176.519 -0.004 0.000 1.016 48 W CA -0.495 56.928 57.345 0.130 0.000 1.268 48 W CB 1.020 30.495 29.460 0.026 0.000 1.297 48 W HN 0.391 nan 8.180 nan 0.000 0.428 49 V N 7.529 127.082 119.914 -0.602 0.000 2.555 49 V HA 0.498 4.618 4.120 0.000 0.000 0.302 49 V C -0.889 174.505 176.094 -1.167 0.000 1.038 49 V CA -1.066 60.790 62.300 -0.740 0.000 0.887 49 V CB 1.433 32.808 31.823 -0.747 0.000 0.991 49 V HN 0.390 nan 8.190 nan 0.000 0.434 50 L N 4.822 125.583 121.223 -0.770 0.000 2.341 50 L HA 0.936 5.276 4.340 0.000 0.000 0.278 50 L C -0.037 176.728 176.870 -0.175 0.000 1.005 50 L CA 0.527 55.032 54.840 -0.558 0.000 0.818 50 L CB 1.768 43.459 42.059 -0.613 0.000 1.259 50 L HN 0.967 nan 8.230 nan 0.000 0.418 51 S N 1.088 116.830 115.700 0.071 0.000 2.672 51 S HA 0.662 5.132 4.470 0.000 0.000 0.271 51 S C -0.495 174.274 174.600 0.281 0.000 1.171 51 S CA -0.208 58.105 58.200 0.190 0.000 0.817 51 S CB 0.887 64.221 63.200 0.223 0.000 1.150 51 S HN 0.897 nan 8.310 nan 0.000 0.478 52 T N -0.905 113.768 114.554 0.198 0.000 2.913 52 T HA 0.598 4.948 4.350 0.000 0.000 0.297 52 T C 1.677 176.380 174.700 0.003 0.000 1.029 52 T CA -0.185 61.941 62.100 0.042 0.000 1.104 52 T CB 0.696 69.538 68.868 -0.043 0.000 0.964 52 T HN 1.463 nan 8.240 nan 0.000 0.532 53 A N 2.366 125.147 122.820 -0.064 0.000 1.958 53 A HA 0.003 4.323 4.320 0.000 0.000 0.221 53 A C 2.598 180.135 177.584 -0.079 0.000 1.178 53 A CA 2.059 54.054 52.037 -0.071 0.000 0.642 53 A CB -1.460 17.486 19.000 -0.089 0.000 0.816 53 A HN 1.301 nan 8.150 nan 0.000 0.453 54 A N -0.909 121.870 122.820 -0.069 0.000 2.014 54 A HA -0.084 4.236 4.320 0.000 0.000 0.218 54 A C 1.659 179.216 177.584 -0.046 0.000 1.163 54 A CA 1.567 53.569 52.037 -0.059 0.000 0.652 54 A CB -0.259 18.710 19.000 -0.051 0.000 0.808 54 A HN 0.475 nan 8.150 nan 0.000 0.449 55 D N -1.147 119.239 120.400 -0.023 0.000 2.346 55 D HA 0.008 4.648 4.640 0.000 0.000 0.206 55 D C 1.751 178.037 176.300 -0.023 0.000 1.001 55 D CA 0.417 54.415 54.000 -0.003 0.000 0.871 55 D CB -0.100 40.725 40.800 0.041 0.000 0.943 55 D HN 0.513 nan 8.370 nan 0.000 0.518 56 M N 0.747 120.293 119.600 -0.089 0.000 2.163 56 M HA -0.355 4.125 4.480 0.000 0.000 0.258 56 M C 2.213 178.334 176.300 -0.298 0.000 1.071 56 M CA 1.834 56.947 55.300 -0.312 0.000 1.093 56 M CB 0.019 32.281 32.600 -0.562 0.000 1.285 56 M HN -0.179 nan 8.290 nan 0.000 0.420 57 Q N 0.049 119.715 119.800 -0.223 0.000 2.096 57 Q HA -0.155 4.185 4.340 0.000 0.000 0.208 57 Q C 1.838 177.781 176.000 -0.096 0.000 0.993 57 Q CA 2.653 58.360 55.803 -0.159 0.000 0.862 57 Q CB -1.155 27.515 28.738 -0.114 0.000 0.915 57 Q HN 0.733 nan 8.270 nan 0.000 0.416 58 G N -0.829 107.934 108.800 -0.061 0.000 2.459 58 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 58 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 58 G C 1.481 176.383 174.900 0.002 0.000 1.183 58 G CA 1.214 46.300 45.100 -0.023 0.000 0.776 58 G HN 0.328 nan 8.290 nan 0.000 0.552 59 V N 0.478 120.411 119.914 0.033 0.000 2.295 59 V HA -0.180 3.941 4.120 0.000 0.000 0.246 59 V C 3.054 179.210 176.094 0.104 0.000 1.049 59 V CA 1.569 63.930 62.300 0.101 0.000 1.024 59 V CB -0.501 31.464 31.823 0.237 0.000 0.648 59 V HN 0.248 nan 8.190 nan 0.000 0.447 60 V N -0.245 119.703 119.914 0.057 0.000 2.343 60 V HA -0.270 3.850 4.120 0.000 0.000 0.247 60 V C 2.544 178.640 176.094 0.004 0.000 1.051 60 V CA 2.605 64.928 62.300 0.039 0.000 1.036 60 V CB -0.955 30.823 31.823 -0.076 0.000 0.654 60 V HN 0.608 nan 8.190 nan 0.000 0.451 61 T N -0.409 114.135 114.554 -0.016 0.000 2.701 61 T HA -0.170 4.180 4.350 0.000 0.000 0.263 61 T C 1.697 176.397 174.700 0.000 0.000 1.040 61 T CA 1.676 63.765 62.100 -0.018 0.000 1.147 61 T CB -0.355 68.498 68.868 -0.025 0.000 0.865 61 T HN 0.488 nan 8.240 nan 0.000 0.426 62 D N 0.813 121.220 120.400 0.011 0.000 2.144 62 D HA -0.028 4.612 4.640 0.000 0.000 0.200 62 D C 2.364 178.684 176.300 0.034 0.000 0.978 62 D CA 1.166 55.177 54.000 0.017 0.000 0.833 62 D CB -0.728 40.082 40.800 0.017 0.000 0.961 62 D HN 0.463 nan 8.370 nan 0.000 0.470 63 G N 1.420 110.252 108.800 0.053 0.000 2.476 63 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 63 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 63 G C 1.575 176.562 174.900 0.145 0.000 1.164 63 G CA 0.961 46.115 45.100 0.090 0.000 0.768 63 G HN 0.223 nan 8.290 nan 0.000 0.560 64 M N 0.882 120.529 119.600 0.078 0.000 2.106 64 M HA -0.088 4.392 4.480 0.000 0.000 0.259 64 M C 2.711 179.077 176.300 0.111 0.000 1.068 64 M CA 2.019 57.354 55.300 0.058 0.000 1.100 64 M CB -0.154 32.414 32.600 -0.053 0.000 1.351 64 M HN 0.290 nan 8.290 nan 0.000 0.404 65 A N -0.752 122.100 122.820 0.052 0.000 1.969 65 A HA -0.099 4.221 4.320 0.000 0.000 0.218 65 A C 2.066 179.660 177.584 0.016 0.000 1.169 65 A CA 1.875 53.928 52.037 0.028 0.000 0.635 65 A CB -0.757 18.248 19.000 0.009 0.000 0.810 65 A HN 0.619 nan 8.150 nan 0.000 0.445 66 S N -0.988 114.724 115.700 0.019 0.000 2.419 66 S HA 0.298 4.768 4.470 0.000 0.000 0.233 66 S C 1.207 175.743 174.600 -0.107 0.000 1.016 66 S CA 0.913 59.093 58.200 -0.032 0.000 0.974 66 S CB -0.634 62.548 63.200 -0.031 0.000 0.786 66 S HN 1.790 nan 8.310 nan 0.000 0.492 67 G N 0.478 109.191 108.800 -0.144 0.000 2.730 67 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 67 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 67 G C 0.086 174.450 174.900 -0.893 0.000 1.343 67 G CA -0.257 44.627 45.100 -0.360 0.000 0.826 67 G HN 0.344 nan 8.290 nan 0.000 0.582 68 L N 0.288 120.905 121.223 -1.009 0.000 2.081 68 L HA -0.043 4.297 4.340 0.000 0.000 0.212 68 L C 2.536 179.142 176.870 -0.440 0.000 1.080 68 L CA 3.229 57.524 54.840 -0.909 0.000 0.754 68 L CB -0.496 41.343 42.059 -0.368 0.000 0.893 68 L HN 0.740 nan 8.230 nan 0.000 0.433 69 D N -1.345 118.886 120.400 -0.281 0.000 2.348 69 D HA -0.146 4.494 4.640 0.000 0.000 0.216 69 D C 1.164 177.378 176.300 -0.143 0.000 0.970 69 D CA 0.537 54.442 54.000 -0.158 0.000 0.889 69 D CB -0.285 40.454 40.800 -0.103 0.000 0.912 69 D HN 0.366 nan 8.370 nan 0.000 0.524 70 K N 0.583 120.862 120.400 -0.202 0.000 2.410 70 K HA 0.037 4.357 4.320 0.000 0.000 0.200 70 K C -0.259 176.265 176.600 -0.127 0.000 1.023 70 K CA -0.216 55.990 56.287 -0.135 0.000 1.149 70 K CB 0.403 32.829 32.500 -0.123 0.000 0.859 70 K HN -0.129 nan 8.250 nan 0.000 0.514 71 D N -0.133 120.168 120.400 -0.164 0.000 3.012 71 D HA -0.219 4.421 4.640 0.000 0.000 0.222 71 D C -0.920 175.397 176.300 0.029 0.000 1.167 71 D CA 0.616 54.585 54.000 -0.051 0.000 0.854 71 D CB -1.578 39.241 40.800 0.031 0.000 1.107 71 D HN 0.263 nan 8.370 nan 0.000 0.421 72 Y N -2.399 117.873 120.300 -0.046 0.000 3.234 72 Y HA -0.245 4.305 4.550 0.000 0.000 0.207 72 Y C 0.102 175.971 175.900 -0.051 0.000 1.316 72 Y CA 0.609 58.667 58.100 -0.069 0.000 1.309 72 Y CB -1.427 36.976 38.460 -0.095 0.000 1.408 72 Y HN 0.319 nan 8.280 nan 0.000 0.544 73 L N 0.283 121.521 121.223 0.025 0.000 2.505 73 L HA 0.305 4.645 4.340 0.000 0.000 0.266 73 L C 0.045 176.893 176.870 -0.038 0.000 0.954 73 L CA -1.067 53.754 54.840 -0.030 0.000 0.852 73 L CB 2.127 44.093 42.059 -0.155 0.000 1.282 73 L HN 0.076 nan 8.230 nan 0.000 0.403 74 K N 4.362 124.751 120.400 -0.017 0.000 2.447 74 K HA 0.206 4.526 4.320 0.000 0.000 0.281 74 K C -2.289 174.299 176.600 -0.020 0.000 1.031 74 K CA -1.135 55.144 56.287 -0.012 0.000 1.019 74 K CB 0.753 33.254 32.500 0.002 0.000 0.918 74 K HN 0.163 nan 8.250 nan 0.000 0.476 75 P HA -0.075 nan 4.420 nan 0.000 0.262 75 P C -1.139 176.168 177.300 0.011 0.000 1.182 75 P CA 0.523 63.621 63.100 -0.003 0.000 0.761 75 P CB 0.330 32.029 31.700 -0.001 0.000 0.795 76 D N 0.039 120.455 120.400 0.027 0.000 2.708 76 D HA -0.190 4.450 4.640 0.000 0.000 0.236 76 D C -0.090 176.230 176.300 0.033 0.000 1.146 76 D CA 0.976 55.000 54.000 0.040 0.000 0.662 76 D CB -0.920 39.901 40.800 0.034 0.000 1.059 76 D HN 0.475 nan 8.370 nan 0.000 0.428 77 D N 0.561 120.976 120.400 0.026 0.000 2.346 77 D HA 0.050 4.690 4.640 0.000 0.000 0.260 77 D C 1.398 177.723 176.300 0.041 0.000 1.252 77 D CA 0.455 54.471 54.000 0.027 0.000 0.895 77 D CB 0.848 41.659 40.800 0.018 0.000 1.097 77 D HN 0.170 nan 8.370 nan 0.000 0.489 78 S N 4.145 119.868 115.700 0.039 0.000 2.442 78 S HA -0.167 4.303 4.470 0.000 0.000 0.236 78 S C 1.577 176.207 174.600 0.050 0.000 1.007 78 S CA 0.568 58.795 58.200 0.044 0.000 0.965 78 S CB -0.034 63.189 63.200 0.037 0.000 0.773 78 S HN 0.537 nan 8.310 nan 0.000 0.504 79 R N 0.652 121.182 120.500 0.050 0.000 2.280 79 R HA 0.177 4.517 4.340 0.000 0.000 0.207 79 R C -0.246 176.095 176.300 0.069 0.000 1.043 79 R CA 0.321 56.457 56.100 0.060 0.000 1.006 79 R CB -0.194 30.142 30.300 0.059 0.000 0.885 79 R HN 0.295 nan 8.270 nan 0.000 0.467 80 V N 1.994 121.944 119.914 0.060 0.000 2.368 80 V HA 0.073 4.193 4.120 0.000 0.000 0.266 80 V C 1.397 177.517 176.094 0.042 0.000 1.045 80 V CA -0.028 62.302 62.300 0.050 0.000 0.899 80 V CB 1.074 32.931 31.823 0.056 0.000 1.006 80 V HN 0.184 nan 8.190 nan 0.000 0.470 81 I N 3.416 123.980 120.570 -0.009 0.000 2.353 81 I HA 0.115 4.285 4.170 0.000 0.000 0.248 81 I C 1.136 177.192 176.117 -0.102 0.000 1.119 81 I CA 1.372 62.638 61.300 -0.057 0.000 1.417 81 I CB 0.079 37.993 38.000 -0.142 0.000 1.078 81 I HN 0.730 nan 8.210 nan 0.000 0.421 82 A N -0.282 122.461 122.820 -0.129 0.000 2.608 82 A HA 0.695 5.015 4.320 0.000 0.000 0.292 82 A C -1.394 176.234 177.584 0.072 0.000 1.066 82 A CA -0.459 51.524 52.037 -0.089 0.000 0.676 82 A CB 1.016 19.818 19.000 -0.330 0.000 1.277 82 A HN 0.465 nan 8.150 nan 0.000 0.413 83 H N -1.771 117.357 119.070 0.098 0.000 3.043 83 H HA 0.698 5.254 4.556 0.000 0.000 0.317 83 H C -0.364 175.076 175.328 0.186 0.000 1.321 83 H CA -0.065 56.071 56.048 0.147 0.000 1.243 83 H CB 0.484 30.269 29.762 0.038 0.000 1.924 83 H HN 1.113 nan 8.280 nan 0.000 0.527 84 T N -0.701 114.068 114.554 0.360 0.000 2.888 84 T HA 0.566 4.916 4.350 0.000 0.000 0.283 84 T C -0.029 174.894 174.700 0.370 0.000 1.013 84 T CA -1.075 61.176 62.100 0.252 0.000 0.938 84 T CB 1.040 70.057 68.868 0.247 0.000 1.298 84 T HN 0.720 nan 8.240 nan 0.000 0.580 85 K N -0.389 120.163 120.400 0.254 0.000 2.148 85 K HA 0.595 4.915 4.320 0.000 0.000 0.239 85 K C -0.762 175.982 176.600 0.240 0.000 1.018 85 K CA -1.032 55.399 56.287 0.240 0.000 0.923 85 K CB 0.427 33.026 32.500 0.164 0.000 1.117 85 K HN 0.335 nan 8.250 nan 0.000 0.477 86 L N 2.687 124.040 121.223 0.218 0.000 2.313 86 L HA 0.282 4.622 4.340 0.000 0.000 0.282 86 L C -0.550 176.446 176.870 0.211 0.000 1.092 86 L CA 0.097 55.088 54.840 0.251 0.000 0.831 86 L CB -0.044 42.171 42.059 0.260 0.000 1.159 86 L HN 0.524 nan 8.230 nan 0.000 0.442 87 I N 2.089 122.801 120.570 0.236 0.000 2.530 87 I HA 0.862 5.032 4.170 0.000 0.000 0.297 87 I C 0.393 176.616 176.117 0.177 0.000 1.011 87 I CA -0.601 60.813 61.300 0.190 0.000 1.107 87 I CB 1.744 39.868 38.000 0.205 0.000 1.285 87 I HN 0.589 nan 8.210 nan 0.000 0.436 88 G N 2.591 111.413 108.800 0.036 0.000 2.583 88 G HA2 0.338 4.298 3.960 0.000 0.000 0.280 88 G HA3 0.338 4.298 3.960 0.000 0.000 0.280 88 G C -0.473 174.131 174.900 -0.493 0.000 1.376 88 G CA -0.710 44.287 45.100 -0.171 0.000 1.043 88 G HN 0.782 nan 8.290 nan 0.000 0.538 89 S N -1.128 114.141 115.700 -0.719 0.000 2.558 89 S HA 0.362 4.832 4.470 0.000 0.000 0.293 89 S C 1.736 176.208 174.600 -0.213 0.000 1.292 89 S CA 1.287 59.120 58.200 -0.611 0.000 1.063 89 S CB -0.117 62.882 63.200 -0.336 0.000 0.831 89 S HN 2.296 nan 8.310 nan 0.000 0.499 90 G N 3.451 112.204 108.800 -0.077 0.000 2.257 90 G HA2 -0.266 3.694 3.960 0.000 0.000 0.267 90 G HA3 -0.266 3.694 3.960 0.000 0.000 0.267 90 G C 0.161 175.072 174.900 0.018 0.000 0.984 90 G CA 0.812 45.909 45.100 -0.005 0.000 0.626 90 G HN 0.764 nan 8.290 nan 0.000 0.540 91 E N -0.159 120.052 120.200 0.018 0.000 2.620 91 E HA 0.611 4.961 4.350 0.000 0.000 0.255 91 E C 0.236 176.884 176.600 0.079 0.000 1.346 91 E CA 0.140 56.567 56.400 0.044 0.000 1.013 91 E CB 0.586 30.312 29.700 0.043 0.000 1.131 91 E HN 0.318 nan 8.360 nan 0.000 0.608 92 K N 0.161 120.604 120.400 0.071 0.000 2.597 92 K HA 0.336 4.656 4.320 0.000 0.000 0.282 92 K C -2.294 174.341 176.600 0.058 0.000 0.975 92 K CA -0.418 55.910 56.287 0.068 0.000 0.867 92 K CB 2.009 34.533 32.500 0.040 0.000 1.465 92 K HN 0.411 nan 8.250 nan 0.000 0.417 93 D N 0.065 120.495 120.400 0.049 0.000 2.683 93 D HA 0.557 5.197 4.640 0.000 0.000 0.246 93 D C -1.725 174.575 176.300 -0.000 0.000 1.238 93 D CA -0.205 53.818 54.000 0.037 0.000 0.759 93 D CB 2.153 42.998 40.800 0.076 0.000 1.349 93 D HN 0.443 nan 8.370 nan 0.000 0.426 94 S N 0.156 115.843 115.700 -0.022 0.000 2.569 94 S HA 0.781 5.251 4.470 0.000 0.000 0.280 94 S C -1.613 172.955 174.600 -0.054 0.000 1.111 94 S CA -0.688 57.470 58.200 -0.069 0.000 0.887 94 S CB 1.960 65.105 63.200 -0.092 0.000 1.095 94 S HN 0.454 nan 8.310 nan 0.000 0.476 95 V N 2.122 121.991 119.914 -0.075 0.000 2.841 95 V HA 0.802 4.922 4.120 0.000 0.000 0.310 95 V C -1.211 174.892 176.094 0.015 0.000 1.090 95 V CA -0.026 62.266 62.300 -0.015 0.000 0.930 95 V CB 2.275 34.119 31.823 0.035 0.000 1.014 95 V HN 0.911 nan 8.190 nan 0.000 0.425 96 T N 7.219 121.805 114.554 0.054 0.000 2.861 96 T HA 0.781 5.131 4.350 0.000 0.000 0.287 96 T C -1.034 173.766 174.700 0.168 0.000 1.003 96 T CA -0.155 61.964 62.100 0.032 0.000 0.977 96 T CB 1.173 69.995 68.868 -0.077 0.000 0.996 96 T HN 0.757 nan 8.240 nan 0.000 0.448 97 F N -0.606 119.353 119.950 0.015 0.000 2.629 97 F HA 0.786 5.313 4.527 0.000 0.000 0.316 97 F C -0.900 174.923 175.800 0.039 0.000 1.081 97 F CA -1.714 56.306 58.000 0.032 0.000 0.954 97 F CB 0.461 39.496 39.000 0.058 0.000 1.337 97 F HN 0.225 nan 8.300 nan 0.000 0.474 98 D N 1.178 121.645 120.400 0.111 0.000 2.343 98 D HA 0.303 4.943 4.640 0.000 0.000 0.255 98 D C 1.088 177.412 176.300 0.040 0.000 1.187 98 D CA -0.073 53.939 54.000 0.021 0.000 0.875 98 D CB 1.768 42.602 40.800 0.056 0.000 1.136 98 D HN 0.481 nan 8.370 nan 0.000 0.469 99 V N 2.368 122.240 119.914 -0.070 0.000 2.828 99 V HA -0.239 3.881 4.120 0.000 0.000 0.260 99 V C 2.139 178.249 176.094 0.026 0.000 1.101 99 V CA 1.915 64.191 62.300 -0.041 0.000 1.123 99 V CB -0.768 31.013 31.823 -0.070 0.000 0.704 99 V HN 0.620 nan 8.190 nan 0.000 0.493 100 S N 0.260 115.981 115.700 0.035 0.000 2.402 100 S HA -0.187 4.283 4.470 0.000 0.000 0.229 100 S C 1.828 176.469 174.600 0.068 0.000 1.021 100 S CA 0.934 59.162 58.200 0.046 0.000 0.974 100 S CB -0.415 62.808 63.200 0.038 0.000 0.800 100 S HN 0.625 nan 8.310 nan 0.000 0.484 101 K N 0.769 121.225 120.400 0.093 0.000 2.360 101 K HA 0.083 4.403 4.320 0.000 0.000 0.201 101 K C 0.174 176.819 176.600 0.076 0.000 1.046 101 K CA 0.511 56.855 56.287 0.095 0.000 0.940 101 K CB -0.454 32.118 32.500 0.120 0.000 0.748 101 K HN 0.430 nan 8.250 nan 0.000 0.465 102 L N 1.980 123.233 121.223 0.049 0.000 2.334 102 L HA 0.185 4.525 4.340 0.000 0.000 0.277 102 L C -0.084 176.872 176.870 0.142 0.000 1.075 102 L CA -0.633 54.209 54.840 0.003 0.000 0.804 102 L CB 1.126 43.108 42.059 -0.129 0.000 1.174 102 L HN 0.014 nan 8.230 nan 0.000 0.438 103 K N 2.285 122.857 120.400 0.286 0.000 2.483 103 K HA 0.372 4.692 4.320 0.000 0.000 0.256 103 K C -0.526 176.192 176.600 0.197 0.000 0.961 103 K CA -0.757 55.647 56.287 0.194 0.000 0.873 103 K CB 2.015 34.605 32.500 0.151 0.000 1.107 103 K HN 0.468 nan 8.250 nan 0.000 0.432 104 E N 1.848 122.127 120.200 0.132 0.000 2.604 104 E HA -0.084 4.266 4.350 0.000 0.000 0.267 104 E C 0.757 177.400 176.600 0.071 0.000 0.970 104 E CA 2.037 58.498 56.400 0.102 0.000 0.956 104 E CB 0.114 29.852 29.700 0.064 0.000 0.939 104 E HN 0.907 nan 8.360 nan 0.000 0.465 105 G N 3.288 112.120 108.800 0.054 0.000 2.317 105 G HA2 -0.327 3.633 3.960 0.000 0.000 0.227 105 G HA3 -0.327 3.633 3.960 0.000 0.000 0.227 105 G C 0.293 175.177 174.900 -0.027 0.000 1.042 105 G CA 0.312 45.421 45.100 0.015 0.000 0.623 105 G HN 0.654 nan 8.290 nan 0.000 0.509 106 E N 0.795 120.957 120.200 -0.063 0.000 2.314 106 E HA 0.602 4.952 4.350 0.000 0.000 0.262 106 E C 0.158 176.561 176.600 -0.328 0.000 1.093 106 E CA -0.495 55.774 56.400 -0.219 0.000 0.908 106 E CB 0.447 29.948 29.700 -0.332 0.000 1.091 106 E HN 0.425 nan 8.360 nan 0.000 0.425 107 Q N 1.800 121.382 119.800 -0.364 0.000 2.296 107 Q HA 0.256 4.596 4.340 0.000 0.000 0.257 107 Q C -1.440 174.315 176.000 -0.408 0.000 0.942 107 Q CA -0.264 55.376 55.803 -0.271 0.000 0.939 107 Q CB 0.974 29.622 28.738 -0.150 0.000 1.198 107 Q HN 0.398 nan 8.270 nan 0.000 0.429 108 Y N 1.661 121.978 120.300 0.029 0.000 2.393 108 Y HA 0.474 5.024 4.550 0.000 0.000 0.341 108 Y C -0.058 175.872 175.900 0.051 0.000 0.988 108 Y CA -0.817 57.309 58.100 0.043 0.000 1.078 108 Y CB 1.419 39.913 38.460 0.058 0.000 1.203 108 Y HN 0.430 nan 8.280 nan 0.000 0.453 109 M N 4.684 124.419 119.600 0.226 0.000 2.465 109 M HA 0.452 4.932 4.480 0.000 0.000 0.316 109 M C -1.149 175.284 176.300 0.221 0.000 1.121 109 M CA -0.783 54.604 55.300 0.144 0.000 0.934 109 M CB 1.860 34.507 32.600 0.079 0.000 1.692 109 M HN 0.638 nan 8.290 nan 0.000 0.444 110 F N 1.654 121.639 119.950 0.057 0.000 2.551 110 F HA 0.947 5.474 4.527 0.000 0.000 0.316 110 F C -1.316 174.471 175.800 -0.021 0.000 1.089 110 F CA -1.235 56.539 58.000 -0.376 0.000 0.915 110 F CB 1.269 39.831 39.000 -0.730 0.000 1.186 110 F HN 0.559 nan 8.300 nan 0.000 0.456 111 F N 0.409 120.327 119.950 -0.054 0.000 3.052 111 F HA 0.621 5.148 4.527 0.000 0.000 0.323 111 F C -1.620 174.364 175.800 0.307 0.000 1.178 111 F CA -2.035 56.074 58.000 0.182 0.000 0.892 111 F CB 0.525 39.543 39.000 0.029 0.000 1.416 111 F HN 0.829 nan 8.300 nan 0.000 0.488 112 C N 1.408 121.026 119.300 0.530 0.000 2.351 112 C HA 0.638 5.098 4.460 0.000 0.000 0.326 112 C C 1.265 176.495 174.990 0.399 0.000 1.272 112 C CA 0.561 59.822 59.018 0.404 0.000 1.650 112 C CB 0.504 28.441 27.740 0.328 0.000 2.257 112 C HN 1.036 nan 8.230 nan 0.000 0.505 113 T N 2.052 116.790 114.554 0.306 0.000 3.144 113 T HA 0.158 4.508 4.350 0.000 0.000 0.249 113 T C 0.227 174.948 174.700 0.036 0.000 1.089 113 T CA -0.149 62.087 62.100 0.228 0.000 0.989 113 T CB -0.386 68.604 68.868 0.203 0.000 0.992 113 T HN 0.620 nan 8.240 nan 0.000 0.540 114 F N 3.749 123.635 119.950 -0.107 0.000 2.538 114 F HA 0.346 4.873 4.527 0.000 0.000 0.371 114 F C -2.291 173.112 175.800 -0.663 0.000 1.087 114 F CA -2.670 55.010 58.000 -0.532 0.000 1.250 114 F CB 0.386 39.099 39.000 -0.479 0.000 1.110 114 F HN -0.033 nan 8.300 nan 0.000 0.570 115 P HA 0.038 nan 4.420 nan 0.000 0.255 115 P C 0.490 177.676 177.300 -0.190 0.000 1.151 115 P CA 1.919 64.678 63.100 -0.569 0.000 0.767 115 P CB -0.055 31.223 31.700 -0.704 0.000 0.736 116 G N 2.418 111.176 108.800 -0.070 0.000 2.205 116 G HA2 -0.347 3.613 3.960 0.000 0.000 0.261 116 G HA3 -0.347 3.613 3.960 0.000 0.000 0.261 116 G C 1.006 176.023 174.900 0.195 0.000 0.980 116 G CA 0.381 45.515 45.100 0.057 0.000 0.632 116 G HN 0.676 nan 8.290 nan 0.000 0.533 117 H N 0.793 119.921 119.070 0.095 0.000 2.470 117 H HA 0.059 4.615 4.556 0.000 0.000 0.289 117 H C 2.790 178.142 175.328 0.040 0.000 1.033 117 H CA 0.963 57.054 56.048 0.072 0.000 1.331 117 H CB 0.197 30.033 29.762 0.123 0.000 1.414 117 H HN 0.612 nan 8.280 nan 0.000 0.545 118 S N 0.786 116.591 115.700 0.176 0.000 2.537 118 S HA -0.061 4.409 4.470 0.000 0.000 0.240 118 S C 2.172 176.789 174.600 0.028 0.000 0.981 118 S CA 0.498 58.758 58.200 0.101 0.000 0.948 118 S CB -0.076 63.141 63.200 0.027 0.000 0.759 118 S HN 0.429 nan 8.310 nan 0.000 0.531 119 A N 1.407 124.247 122.820 0.034 0.000 1.930 119 A HA 0.258 4.578 4.320 0.000 0.000 0.217 119 A C 2.148 179.730 177.584 -0.002 0.000 1.175 119 A CA 1.080 53.121 52.037 0.005 0.000 0.627 119 A CB -0.381 18.628 19.000 0.014 0.000 0.815 119 A HN 0.556 nan 8.150 nan 0.000 0.443 120 L N -2.066 119.158 121.223 0.001 0.000 2.653 120 L HA 0.292 4.632 4.340 0.000 0.000 0.230 120 L C 0.467 177.332 176.870 -0.009 0.000 1.055 120 L CA 0.027 54.857 54.840 -0.018 0.000 0.880 120 L CB 0.170 42.201 42.059 -0.047 0.000 1.195 120 L HN 0.267 nan 8.230 nan 0.000 0.492 121 M N 3.082 122.672 119.600 -0.016 0.000 2.664 121 M HA 0.203 4.683 4.480 0.000 0.000 0.332 121 M C -0.708 175.759 176.300 0.278 0.000 1.354 121 M CA 0.225 55.529 55.300 0.007 0.000 1.399 121 M CB 0.067 32.448 32.600 -0.366 0.000 1.224 121 M HN -0.044 nan 8.290 nan 0.000 0.479 122 K N 1.354 121.888 120.400 0.223 0.000 2.587 122 K HA 0.832 5.152 4.320 0.000 0.000 0.276 122 K C -1.516 174.862 176.600 -0.369 0.000 0.956 122 K CA -0.602 55.681 56.287 -0.007 0.000 0.857 122 K CB 1.624 34.110 32.500 -0.022 0.000 1.431 122 K HN 0.512 nan 8.250 nan 0.000 0.420 123 G N 0.154 108.310 108.800 -1.073 0.000 2.645 123 G HA2 0.584 4.544 3.960 0.000 0.000 0.292 123 G HA3 0.584 4.544 3.960 0.000 0.000 0.292 123 G C -1.353 173.065 174.900 -0.803 0.000 1.415 123 G CA -0.422 44.060 45.100 -1.030 0.000 0.785 123 G HN 0.875 nan 8.290 nan 0.000 0.483 124 T N -1.722 112.712 114.554 -0.200 0.000 2.867 124 T HA 0.691 5.041 4.350 0.000 0.000 0.282 124 T C -0.477 174.405 174.700 0.304 0.000 1.000 124 T CA -0.620 61.511 62.100 0.051 0.000 1.042 124 T CB 1.722 70.621 68.868 0.050 0.000 0.973 124 T HN 0.724 nan 8.240 nan 0.000 0.465 125 L N 2.618 124.039 121.223 0.331 0.000 2.325 125 L HA 0.631 4.971 4.340 0.000 0.000 0.281 125 L C -0.617 176.395 176.870 0.237 0.000 1.004 125 L CA -0.261 54.767 54.840 0.313 0.000 0.823 125 L CB 1.668 43.924 42.059 0.330 0.000 1.236 125 L HN 0.883 nan 8.230 nan 0.000 0.415 126 T N 5.461 120.103 114.554 0.147 0.000 2.888 126 T HA 0.383 4.733 4.350 0.000 0.000 0.284 126 T C -0.779 173.959 174.700 0.063 0.000 1.017 126 T CA -0.479 61.696 62.100 0.124 0.000 1.022 126 T CB 1.874 70.794 68.868 0.086 0.000 1.013 126 T HN 0.401 nan 8.240 nan 0.000 0.465 127 L N 4.641 125.916 121.223 0.088 0.000 2.321 127 L HA 0.472 4.813 4.340 0.000 0.000 0.272 127 L C 0.155 177.045 176.870 0.034 0.000 1.050 127 L CA -0.424 54.440 54.840 0.039 0.000 0.893 127 L CB -0.116 41.992 42.059 0.081 0.000 1.272 127 L HN 0.775 nan 8.230 nan 0.000 0.435 128 K N 0.000 120.406 120.400 0.010 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.296 56.287 0.015 0.000 0.838 128 K CB 0.000 32.509 32.500 0.015 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543