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 3fkh_1_E DATA FIRST_RESID 5 DATA SEQUENCE VNILNEQEAL ERLQSVSLGR VVVRRSDEXD IFPVNFIVDK GAIYIRTAEG DATA SEQUENCE NKLFSXNLNH DVLFEADEVK DGKAWSVVVR ATAEIVRKLD EIAYADTLEL DATA SEQUENCE KPWIPTLKYN YVRIVPNEIT GREFTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 175.977 176.094 -0.194 0.000 1.182 5 V CA 0.000 62.163 62.300 -0.229 0.000 1.235 5 V CB 0.000 31.726 31.823 -0.162 0.000 1.184 6 N N 4.102 122.651 118.700 -0.252 0.000 2.392 6 N HA 0.626 5.366 4.740 -0.000 0.000 0.283 6 N C -0.822 174.589 175.510 -0.166 0.000 1.003 6 N CA -0.542 52.416 53.050 -0.153 0.000 0.892 6 N CB 1.434 39.858 38.487 -0.104 0.000 1.193 6 N HN 0.693 nan 8.380 nan 0.000 0.487 7 I N 3.387 123.890 120.570 -0.111 0.000 2.396 7 I HA 0.141 4.311 4.170 -0.000 0.000 0.289 7 I C -0.087 175.990 176.117 -0.067 0.000 1.056 7 I CA -0.712 60.536 61.300 -0.087 0.000 1.365 7 I CB 0.472 38.437 38.000 -0.058 0.000 1.407 7 I HN 0.299 nan 8.210 nan 0.000 0.509 8 L N 6.607 127.793 121.223 -0.062 0.000 2.439 8 L HA 0.239 4.579 4.340 -0.000 0.000 0.261 8 L C 0.335 177.180 176.870 -0.042 0.000 1.153 8 L CA -0.069 54.737 54.840 -0.056 0.000 0.808 8 L CB 0.485 42.505 42.059 -0.064 0.000 1.126 8 L HN 0.673 nan 8.230 nan 0.000 0.460 9 N N -0.618 118.056 118.700 -0.043 0.000 2.447 9 N HA 0.173 4.913 4.740 -0.000 0.000 0.271 9 N C 0.472 175.962 175.510 -0.033 0.000 1.226 9 N CA -0.482 52.548 53.050 -0.033 0.000 0.980 9 N CB 0.383 38.852 38.487 -0.031 0.000 1.206 9 N HN 0.556 nan 8.380 nan 0.000 0.558 10 E N -0.874 119.311 120.200 -0.025 0.000 2.070 10 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 10 E C 1.362 177.944 176.600 -0.029 0.000 1.004 10 E CA 1.449 57.836 56.400 -0.022 0.000 0.805 10 E CB -0.057 29.633 29.700 -0.017 0.000 0.744 10 E HN 0.573 nan 8.360 nan 0.000 0.451 11 Q N 0.485 120.267 119.800 -0.031 0.000 2.167 11 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 11 Q C 1.868 177.837 176.000 -0.052 0.000 0.970 11 Q CA 1.022 56.805 55.803 -0.034 0.000 0.855 11 Q CB -0.184 28.538 28.738 -0.027 0.000 0.911 11 Q HN 0.426 nan 8.270 nan 0.000 0.438 12 E N 0.948 121.110 120.200 -0.063 0.000 2.051 12 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 12 E C 1.980 178.498 176.600 -0.136 0.000 0.991 12 E CA 1.025 57.367 56.400 -0.096 0.000 0.799 12 E CB -0.110 29.535 29.700 -0.091 0.000 0.748 12 E HN 0.342 nan 8.360 nan 0.000 0.449 13 A N 1.026 123.786 122.820 -0.100 0.000 1.883 13 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 13 A C 2.121 179.653 177.584 -0.086 0.000 1.186 13 A CA 1.228 53.208 52.037 -0.095 0.000 0.624 13 A CB -0.572 18.410 19.000 -0.030 0.000 0.822 13 A HN 0.119 nan 8.150 nan 0.000 0.444 14 L N -0.114 121.080 121.223 -0.049 0.000 2.131 14 L HA -0.097 4.242 4.340 -0.000 0.000 0.210 14 L C 3.030 179.881 176.870 -0.030 0.000 1.092 14 L CA 2.267 57.095 54.840 -0.019 0.000 0.759 14 L CB -1.028 41.027 42.059 -0.007 0.000 0.903 14 L HN 0.617 nan 8.230 nan 0.000 0.435 15 E N -0.067 120.087 120.200 -0.077 0.000 2.031 15 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 15 E C 2.337 178.852 176.600 -0.143 0.000 0.994 15 E CA 1.741 58.087 56.400 -0.091 0.000 0.800 15 E CB -0.679 28.955 29.700 -0.110 0.000 0.752 15 E HN 0.542 nan 8.360 nan 0.000 0.447 16 R N -0.725 119.590 120.500 -0.308 0.000 2.120 16 R HA 0.014 4.354 4.340 -0.000 0.000 0.234 16 R C 2.488 178.652 176.300 -0.225 0.000 1.123 16 R CA 1.123 56.860 56.100 -0.605 0.000 0.975 16 R CB -0.361 29.056 30.300 -1.473 0.000 0.866 16 R HN 0.312 nan 8.270 nan 0.000 0.446 17 L N 1.129 122.357 121.223 0.008 0.000 2.042 17 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 17 L C 2.203 179.317 176.870 0.408 0.000 1.076 17 L CA 1.769 56.813 54.840 0.339 0.000 0.749 17 L CB -0.550 41.678 42.059 0.281 0.000 0.893 17 L HN 0.179 nan 8.230 nan 0.000 0.432 18 Q N -1.304 118.614 119.800 0.196 0.000 2.224 18 Q HA -0.146 4.193 4.340 -0.000 0.000 0.203 18 Q C 2.278 178.339 176.000 0.102 0.000 0.970 18 Q CA 1.426 57.306 55.803 0.129 0.000 0.865 18 Q CB -0.194 28.583 28.738 0.066 0.000 0.922 18 Q HN 0.669 nan 8.270 nan 0.000 0.445 19 S N -0.316 115.458 115.700 0.124 0.000 2.447 19 S HA -0.015 4.455 4.470 -0.000 0.000 0.233 19 S C 0.935 175.654 174.600 0.197 0.000 1.006 19 S CA 0.432 58.717 58.200 0.143 0.000 0.957 19 S CB -0.347 62.943 63.200 0.149 0.000 0.773 19 S HN 0.231 nan 8.310 nan 0.000 0.507 20 V N -1.226 118.850 119.914 0.269 0.000 3.126 20 V HA 0.871 4.991 4.120 -0.000 0.000 0.314 20 V C 0.430 176.536 176.094 0.019 0.000 1.138 20 V CA -0.223 62.215 62.300 0.231 0.000 1.034 20 V CB 1.788 33.838 31.823 0.378 0.000 1.075 20 V HN 0.305 nan 8.190 nan 0.000 0.442 21 S N 0.830 116.480 115.700 -0.085 0.000 2.733 21 S HA 0.410 4.880 4.470 -0.000 0.000 0.247 21 S C -0.254 174.276 174.600 -0.117 0.000 1.043 21 S CA -0.038 57.876 58.200 -0.475 0.000 1.066 21 S CB 0.251 63.283 63.200 -0.280 0.000 1.045 21 S HN 0.963 nan 8.310 nan 0.000 0.586 22 L N 1.961 123.347 121.223 0.271 0.000 2.313 22 L HA 0.896 5.236 4.340 -0.000 0.000 0.283 22 L C -0.013 177.110 176.870 0.421 0.000 1.013 22 L CA 0.082 55.130 54.840 0.346 0.000 0.816 22 L CB 1.231 43.441 42.059 0.253 0.000 1.236 22 L HN 0.296 nan 8.230 nan 0.000 0.419 23 G N 3.763 112.720 108.800 0.261 0.000 2.827 23 G HA2 0.752 4.711 3.960 -0.000 0.000 0.296 23 G HA3 0.752 4.711 3.960 -0.000 0.000 0.296 23 G C -1.576 173.112 174.900 -0.355 0.000 1.362 23 G CA -0.882 44.094 45.100 -0.207 0.000 0.809 23 G HN 0.444 nan 8.290 nan 0.000 0.522 24 R N -1.244 118.869 120.500 -0.644 0.000 2.686 24 R HA 0.646 4.986 4.340 -0.000 0.000 0.286 24 R C -1.020 174.885 176.300 -0.659 0.000 0.969 24 R CA -0.601 55.192 56.100 -0.512 0.000 0.898 24 R CB 2.398 32.481 30.300 -0.362 0.000 1.183 24 R HN 0.350 nan 8.270 nan 0.000 0.456 25 V N 3.195 122.755 119.914 -0.591 0.000 2.370 25 V HA 0.409 4.529 4.120 -0.000 0.000 0.283 25 V C -0.493 175.184 176.094 -0.695 0.000 1.023 25 V CA -0.819 61.162 62.300 -0.531 0.000 0.857 25 V CB 1.831 33.396 31.823 -0.430 0.000 0.985 25 V HN 0.469 nan 8.190 nan 0.000 0.443 26 V N 6.370 126.052 119.914 -0.386 0.000 2.370 26 V HA 0.503 4.623 4.120 -0.000 0.000 0.279 26 V C 0.121 176.107 176.094 -0.180 0.000 1.029 26 V CA -0.416 61.713 62.300 -0.286 0.000 0.870 26 V CB 1.591 33.310 31.823 -0.173 0.000 0.984 26 V HN 0.744 nan 8.190 nan 0.000 0.451 27 V N 3.241 123.077 119.914 -0.129 0.000 2.994 27 V HA 0.838 4.958 4.120 -0.000 0.000 0.318 27 V C -0.411 175.687 176.094 0.008 0.000 1.085 27 V CA -1.045 61.249 62.300 -0.009 0.000 0.998 27 V CB 1.944 33.828 31.823 0.102 0.000 1.063 27 V HN 0.903 nan 8.190 nan 0.000 0.447 28 R N 1.016 121.531 120.500 0.025 0.000 2.604 28 R HA 0.837 5.177 4.340 -0.000 0.000 0.281 28 R C -0.812 175.508 176.300 0.033 0.000 1.020 28 R CA -0.084 56.031 56.100 0.023 0.000 0.899 28 R CB 2.058 32.369 30.300 0.017 0.000 1.205 28 R HN 1.223 nan 8.270 nan 0.000 0.450 29 R N 2.566 123.083 120.500 0.029 0.000 2.507 29 R HA 0.532 4.872 4.340 -0.000 0.000 0.298 29 R C 0.204 176.519 176.300 0.025 0.000 1.087 29 R CA 0.040 56.158 56.100 0.031 0.000 0.917 29 R CB 0.462 30.780 30.300 0.030 0.000 1.173 29 R HN 1.005 nan 8.270 nan 0.000 0.472 30 S N 0.982 116.697 115.700 0.025 0.000 4.116 30 S HA -0.217 4.253 4.470 -0.000 0.000 0.623 30 S C 0.512 175.122 174.600 0.017 0.000 1.933 30 S CA 1.608 59.821 58.200 0.020 0.000 4.224 30 S CB -1.014 62.197 63.200 0.018 0.000 0.208 30 S HN 0.873 nan 8.310 nan 0.000 0.527 31 D N 3.157 123.565 120.400 0.013 0.000 2.363 31 D HA 0.483 5.123 4.640 -0.000 0.000 0.214 31 D C 0.694 177.000 176.300 0.010 0.000 1.093 31 D CA 0.992 54.998 54.000 0.010 0.000 0.837 31 D CB 0.034 40.839 40.800 0.008 0.000 0.948 31 D HN 0.674 nan 8.370 nan 0.000 0.507 35 I N 2.035 122.588 120.570 -0.029 0.000 2.686 35 I HA 0.760 4.930 4.170 -0.000 0.000 0.295 35 I C -1.560 174.513 176.117 -0.074 0.000 1.114 35 I CA -0.825 60.352 61.300 -0.206 0.000 1.038 35 I CB 1.292 39.196 38.000 -0.160 0.000 1.238 35 I HN 0.359 nan 8.210 nan 0.000 0.420 36 F N 5.800 125.704 119.950 -0.077 0.000 2.628 36 F HA 0.751 5.278 4.527 -0.000 0.000 0.309 36 F C -2.942 172.778 175.800 -0.134 0.000 1.108 36 F CA -2.379 55.567 58.000 -0.090 0.000 0.971 36 F CB 0.739 39.683 39.000 -0.093 0.000 1.279 36 F HN 0.122 nan 8.300 nan 0.000 0.441 37 P HA 0.425 nan 4.420 nan 0.000 0.274 37 P C -0.997 176.197 177.300 -0.177 0.000 1.231 37 P CA -0.306 62.708 63.100 -0.143 0.000 0.790 37 P CB 2.007 33.590 31.700 -0.195 0.000 0.951 38 V N -1.055 118.777 119.914 -0.136 0.000 2.971 38 V HA 0.540 4.660 4.120 -0.000 0.000 0.309 38 V C -0.647 175.476 176.094 0.049 0.000 1.130 38 V CA -1.008 61.270 62.300 -0.036 0.000 0.964 38 V CB 2.129 34.073 31.823 0.201 0.000 1.029 38 V HN 0.410 nan 8.190 nan 0.000 0.427 39 N N 2.814 121.518 118.700 0.006 0.000 2.455 39 N HA 0.674 5.414 4.740 -0.000 0.000 0.280 39 N C -1.078 174.588 175.510 0.260 0.000 1.055 39 N CA -0.038 53.075 53.050 0.106 0.000 0.961 39 N CB 2.034 40.527 38.487 0.009 0.000 1.121 39 N HN 0.818 nan 8.380 nan 0.000 0.476 40 F N 0.516 120.559 119.950 0.156 0.000 2.650 40 F HA 0.780 5.307 4.527 -0.000 0.000 0.320 40 F C -1.339 174.545 175.800 0.141 0.000 1.091 40 F CA -1.233 56.872 58.000 0.176 0.000 0.962 40 F CB 1.044 40.197 39.000 0.253 0.000 1.363 40 F HN 0.216 nan 8.300 nan 0.000 0.482 41 I N 1.777 122.477 120.570 0.216 0.000 2.607 41 I HA 0.617 4.787 4.170 -0.000 0.000 0.290 41 I C -1.636 174.654 176.117 0.289 0.000 1.129 41 I CA -0.861 60.497 61.300 0.097 0.000 1.042 41 I CB 2.234 40.262 38.000 0.046 0.000 1.242 41 I HN 0.593 nan 8.210 nan 0.000 0.421 42 V N 6.303 126.364 119.914 0.244 0.000 2.407 42 V HA 0.558 4.678 4.120 -0.000 0.000 0.278 42 V C -0.769 175.429 176.094 0.173 0.000 1.037 42 V CA -0.259 62.167 62.300 0.211 0.000 0.900 42 V CB 1.225 33.160 31.823 0.187 0.000 0.983 42 V HN 0.692 nan 8.190 nan 0.000 0.459 43 D N 3.660 124.194 120.400 0.224 0.000 2.890 43 D HA 0.309 4.949 4.640 -0.000 0.000 0.233 43 D C -0.251 176.186 176.300 0.228 0.000 1.306 43 D CA -0.666 53.464 54.000 0.216 0.000 0.929 43 D CB 1.220 42.153 40.800 0.222 0.000 1.512 43 D HN 0.514 nan 8.370 nan 0.000 0.568 44 K N 2.532 123.018 120.400 0.142 0.000 3.257 44 K HA -0.191 4.129 4.320 -0.000 0.000 0.270 44 K C 0.896 177.538 176.600 0.070 0.000 0.984 44 K CA 0.779 57.124 56.287 0.096 0.000 0.739 44 K CB -1.405 31.150 32.500 0.093 0.000 1.351 44 K HN 0.912 nan 8.250 nan 0.000 0.463 45 G N -1.399 107.431 108.800 0.050 0.000 2.353 45 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.258 45 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.258 45 G C 0.282 175.167 174.900 -0.025 0.000 1.013 45 G CA 0.648 45.755 45.100 0.012 0.000 0.622 45 G HN 0.952 nan 8.290 nan 0.000 0.535 46 A N -0.237 122.566 122.820 -0.028 0.000 2.279 46 A HA 0.812 5.132 4.320 -0.000 0.000 0.303 46 A C 0.080 177.548 177.584 -0.193 0.000 1.108 46 A CA -0.397 51.537 52.037 -0.172 0.000 0.830 46 A CB 0.708 19.527 19.000 -0.301 0.000 1.106 46 A HN 0.724 nan 8.150 nan 0.000 0.493 47 I N 0.805 121.168 120.570 -0.346 0.000 2.378 47 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 47 I C -1.370 174.549 176.117 -0.330 0.000 0.992 47 I CA -0.193 60.926 61.300 -0.302 0.000 1.154 47 I CB 1.168 38.772 38.000 -0.660 0.000 1.315 47 I HN 0.595 nan 8.210 nan 0.000 0.448 48 Y N 6.678 127.005 120.300 0.046 0.000 2.352 48 Y HA 0.635 5.185 4.550 -0.000 0.000 0.339 48 Y C 0.225 176.244 175.900 0.198 0.000 0.992 48 Y CA -0.805 57.362 58.100 0.111 0.000 1.100 48 Y CB 1.760 40.262 38.460 0.070 0.000 1.192 48 Y HN 0.378 nan 8.280 nan 0.000 0.458 49 I N 0.325 121.128 120.570 0.388 0.000 3.002 49 I HA 0.775 4.945 4.170 -0.000 0.000 0.310 49 I C -1.178 175.164 176.117 0.375 0.000 1.087 49 I CA -1.377 60.135 61.300 0.352 0.000 1.017 49 I CB 2.701 40.885 38.000 0.307 0.000 1.226 49 I HN 0.578 nan 8.210 nan 0.000 0.443 50 R N 2.318 122.958 120.500 0.233 0.000 2.561 50 R HA 0.734 5.074 4.340 -0.000 0.000 0.297 50 R C -1.164 175.164 176.300 0.047 0.000 0.969 50 R CA -0.093 56.052 56.100 0.076 0.000 0.879 50 R CB 2.029 32.285 30.300 -0.073 0.000 1.178 50 R HN 1.015 nan 8.270 nan 0.000 0.445 51 T N 0.333 114.929 114.554 0.070 0.000 2.864 51 T HA 0.703 5.053 4.350 -0.000 0.000 0.289 51 T C -0.062 174.694 174.700 0.095 0.000 1.082 51 T CA -0.812 61.317 62.100 0.049 0.000 1.009 51 T CB 1.459 70.341 68.868 0.023 0.000 1.234 51 T HN 0.671 nan 8.240 nan 0.000 0.526 52 A N 0.234 123.083 122.820 0.048 0.000 2.466 52 A HA 0.329 4.649 4.320 -0.000 0.000 0.238 52 A C 1.337 179.014 177.584 0.155 0.000 1.074 52 A CA 0.122 52.206 52.037 0.079 0.000 0.774 52 A CB -0.375 18.637 19.000 0.020 0.000 1.015 52 A HN 1.117 nan 8.150 nan 0.000 0.498 53 E N 1.609 121.887 120.200 0.130 0.000 2.031 53 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 53 E C 1.332 178.041 176.600 0.181 0.000 0.994 53 E CA 1.203 57.680 56.400 0.128 0.000 0.800 53 E CB -0.229 29.494 29.700 0.037 0.000 0.752 53 E HN 0.767 nan 8.360 nan 0.000 0.447 54 G N 1.218 110.084 108.800 0.110 0.000 3.741 54 G HA2 0.005 3.965 3.960 -0.000 0.000 0.263 54 G HA3 0.005 3.965 3.960 -0.000 0.000 0.263 54 G C -0.454 174.473 174.900 0.045 0.000 1.175 54 G CA -0.475 44.681 45.100 0.093 0.000 1.642 54 G HN 0.062 nan 8.290 nan 0.000 0.644 55 N N 0.415 119.135 118.700 0.033 0.000 2.458 55 N HA 0.326 5.066 4.740 -0.000 0.000 0.270 55 N C 1.612 176.974 175.510 -0.248 0.000 1.102 55 N CA 0.330 53.239 53.050 -0.235 0.000 0.967 55 N CB 1.110 39.231 38.487 -0.609 0.000 1.078 55 N HN 0.210 nan 8.380 nan 0.000 0.471 56 K N 3.730 124.013 120.400 -0.196 0.000 2.173 56 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 56 K C 1.911 178.416 176.600 -0.158 0.000 1.046 56 K CA 1.843 58.050 56.287 -0.133 0.000 0.929 56 K CB -1.280 31.155 32.500 -0.109 0.000 0.720 56 K HN 0.717 nan 8.250 nan 0.000 0.453 57 L N -0.994 120.043 121.223 -0.309 0.000 2.191 57 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 57 L C 2.227 179.000 176.870 -0.161 0.000 1.103 57 L CA 0.873 55.542 54.840 -0.285 0.000 0.769 57 L CB -0.467 41.327 42.059 -0.441 0.000 0.908 57 L HN 0.314 nan 8.230 nan 0.000 0.438 58 F N -0.535 119.387 119.950 -0.048 0.000 2.699 58 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 58 F C 1.400 177.187 175.800 -0.020 0.000 1.154 58 F CA -0.095 57.885 58.000 -0.033 0.000 1.457 58 F CB -0.713 38.271 39.000 -0.028 0.000 1.106 58 F HN -0.066 nan 8.300 nan 0.000 0.585 62 L N 0.749 121.996 121.223 0.039 0.000 2.417 62 L HA 0.322 4.662 4.340 -0.000 0.000 0.268 62 L C 0.640 177.531 176.870 0.036 0.000 1.158 62 L CA -0.479 54.380 54.840 0.033 0.000 0.819 62 L CB 0.437 42.513 42.059 0.029 0.000 1.112 62 L HN 0.004 nan 8.230 nan 0.000 0.458 63 N N 0.784 119.517 118.700 0.055 0.000 2.492 63 N HA 0.012 4.752 4.740 -0.000 0.000 0.260 63 N C 0.966 176.526 175.510 0.083 0.000 1.215 63 N CA -0.084 53.024 53.050 0.097 0.000 0.923 63 N CB 0.481 39.014 38.487 0.076 0.000 1.092 63 N HN 0.491 nan 8.380 nan 0.000 0.448 64 H N -0.141 118.957 119.070 0.047 0.000 2.457 64 H HA -0.046 4.510 4.556 -0.000 0.000 0.294 64 H C -0.446 174.906 175.328 0.039 0.000 1.064 64 H CA 0.751 56.828 56.048 0.049 0.000 1.330 64 H CB 0.405 30.189 29.762 0.036 0.000 1.395 64 H HN 0.501 nan 8.280 nan 0.000 0.541 65 D N 1.895 122.376 120.400 0.135 0.000 2.343 65 D HA 0.138 4.778 4.640 -0.000 0.000 0.255 65 D C 0.359 176.689 176.300 0.050 0.000 1.187 65 D CA 0.139 54.185 54.000 0.076 0.000 0.875 65 D CB 1.663 42.497 40.800 0.056 0.000 1.136 65 D HN 0.065 nan 8.370 nan 0.000 0.469 66 V N -0.179 119.758 119.914 0.038 0.000 3.102 66 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 66 V C -0.603 175.500 176.094 0.015 0.000 1.135 66 V CA -1.098 61.213 62.300 0.018 0.000 1.022 66 V CB 1.945 33.783 31.823 0.025 0.000 1.056 66 V HN 0.292 nan 8.190 nan 0.000 0.436 67 L N 2.122 123.336 121.223 -0.013 0.000 2.322 67 L HA 0.622 4.962 4.340 -0.000 0.000 0.279 67 L C -1.008 175.863 176.870 0.002 0.000 1.036 67 L CA -0.264 54.571 54.840 -0.009 0.000 0.807 67 L CB 1.718 43.750 42.059 -0.046 0.000 1.226 67 L HN 0.770 nan 8.230 nan 0.000 0.433 68 F N 2.891 122.769 119.950 -0.120 0.000 2.477 68 F HA 0.440 4.966 4.527 -0.000 0.000 0.335 68 F C -0.232 175.482 175.800 -0.143 0.000 1.130 68 F CA -0.273 57.630 58.000 -0.161 0.000 0.948 68 F CB 1.369 40.263 39.000 -0.178 0.000 1.154 68 F HN 0.411 nan 8.300 nan 0.000 0.439 69 E N 4.472 124.248 120.200 -0.707 0.000 2.256 69 E HA 0.796 5.146 4.350 -0.000 0.000 0.267 69 E C -1.910 174.366 176.600 -0.539 0.000 0.892 69 E CA -0.899 55.248 56.400 -0.421 0.000 0.775 69 E CB 2.170 31.716 29.700 -0.257 0.000 1.207 69 E HN 0.817 nan 8.360 nan 0.000 0.420 70 A N 2.956 125.670 122.820 -0.177 0.000 2.574 70 A HA 0.655 4.975 4.320 -0.000 0.000 0.297 70 A C -1.603 175.971 177.584 -0.017 0.000 1.062 70 A CA -0.588 51.422 52.037 -0.045 0.000 0.686 70 A CB 1.393 20.497 19.000 0.172 0.000 1.285 70 A HN 0.727 nan 8.150 nan 0.000 0.403 71 D N -0.095 120.133 120.400 -0.286 0.000 2.643 71 D HA 0.730 5.370 4.640 -0.000 0.000 0.283 71 D C -0.717 175.014 176.300 -0.948 0.000 1.242 71 D CA -0.421 53.120 54.000 -0.765 0.000 0.863 71 D CB 1.234 41.804 40.800 -0.384 0.000 1.382 71 D HN 0.583 nan 8.370 nan 0.000 0.444 72 E N -0.514 118.947 120.200 -1.232 0.000 2.380 72 E HA 0.498 4.848 4.350 -0.000 0.000 0.281 72 E C -1.990 174.292 176.600 -0.529 0.000 0.999 72 E CA -0.954 54.998 56.400 -0.747 0.000 0.800 72 E CB 2.325 31.671 29.700 -0.590 0.000 1.228 72 E HN 0.339 nan 8.360 nan 0.000 0.436 73 V N 3.816 123.587 119.914 -0.237 0.000 2.409 73 V HA 0.527 4.647 4.120 -0.000 0.000 0.290 73 V C -0.584 175.486 176.094 -0.039 0.000 1.017 73 V CA -0.538 61.695 62.300 -0.112 0.000 0.841 73 V CB 1.505 33.271 31.823 -0.095 0.000 1.003 73 V HN 0.529 nan 8.190 nan 0.000 0.426 74 K N 2.979 123.393 120.400 0.023 0.000 2.565 74 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 74 K C 0.041 176.687 176.600 0.076 0.000 0.956 74 K CA 0.463 56.783 56.287 0.055 0.000 0.809 74 K CB 1.880 34.434 32.500 0.089 0.000 1.267 74 K HN 0.898 nan 8.250 nan 0.000 0.438 75 D N 1.994 122.428 120.400 0.056 0.000 2.699 75 D HA -0.105 4.535 4.640 -0.000 0.000 0.239 75 D C 0.746 177.081 176.300 0.059 0.000 1.136 75 D CA 1.482 55.516 54.000 0.055 0.000 0.668 75 D CB -2.190 38.648 40.800 0.063 0.000 1.060 75 D HN 1.461 nan 8.370 nan 0.000 0.429 76 G N -1.302 107.528 108.800 0.049 0.000 2.258 76 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.274 76 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.274 76 G C 0.301 175.248 174.900 0.078 0.000 1.021 76 G CA 1.353 46.484 45.100 0.051 0.000 0.798 76 G HN 1.497 nan 8.290 nan 0.000 0.507 77 K N -0.107 120.353 120.400 0.101 0.000 2.507 77 K HA 0.761 5.080 4.320 -0.000 0.000 0.252 77 K C -0.117 176.590 176.600 0.178 0.000 0.943 77 K CA 0.229 56.610 56.287 0.158 0.000 0.808 77 K CB 1.535 34.140 32.500 0.174 0.000 1.142 77 K HN 0.729 nan 8.250 nan 0.000 0.426 78 A N 4.186 127.141 122.820 0.226 0.000 2.340 78 A HA 0.906 5.226 4.320 -0.000 0.000 0.331 78 A C -1.500 176.325 177.584 0.401 0.000 1.140 78 A CA -0.674 51.475 52.037 0.187 0.000 0.801 78 A CB 0.716 19.779 19.000 0.104 0.000 1.234 78 A HN 0.747 nan 8.150 nan 0.000 0.469 79 W N 0.454 121.876 121.300 0.203 0.000 3.248 79 W HA 0.644 5.304 4.660 -0.000 0.000 0.311 79 W C -1.188 175.415 176.519 0.140 0.000 1.258 79 W CA -0.335 57.115 57.345 0.176 0.000 1.191 79 W CB 0.847 30.364 29.460 0.094 0.000 1.389 79 W HN 1.137 nan 8.180 nan 0.000 0.561 80 S N 0.700 116.699 115.700 0.499 0.000 2.549 80 S HA 0.786 5.256 4.470 -0.000 0.000 0.280 80 S C -1.642 173.215 174.600 0.427 0.000 1.109 80 S CA -0.803 57.612 58.200 0.359 0.000 0.905 80 S CB 2.251 65.551 63.200 0.167 0.000 1.081 80 S HN 0.524 nan 8.310 nan 0.000 0.477 81 V N 2.199 122.340 119.914 0.377 0.000 2.443 81 V HA 0.499 4.619 4.120 -0.000 0.000 0.293 81 V C -0.752 175.427 176.094 0.142 0.000 1.021 81 V CA -0.603 61.842 62.300 0.242 0.000 0.848 81 V CB 1.588 33.563 31.823 0.254 0.000 0.998 81 V HN 0.859 nan 8.190 nan 0.000 0.424 82 V N 5.826 125.795 119.914 0.091 0.000 2.435 82 V HA 0.569 4.689 4.120 -0.000 0.000 0.290 82 V C -0.236 175.895 176.094 0.062 0.000 1.030 82 V CA -0.524 61.807 62.300 0.051 0.000 0.881 82 V CB 1.974 33.814 31.823 0.029 0.000 0.983 82 V HN 0.590 nan 8.190 nan 0.000 0.445 83 V N 5.741 125.702 119.914 0.079 0.000 2.531 83 V HA 0.497 4.617 4.120 -0.000 0.000 0.301 83 V C -0.054 176.074 176.094 0.057 0.000 1.034 83 V CA -0.866 61.479 62.300 0.074 0.000 0.865 83 V CB 1.993 33.879 31.823 0.105 0.000 0.995 83 V HN 0.815 nan 8.190 nan 0.000 0.424 84 R N 2.962 123.480 120.500 0.030 0.000 2.221 84 R HA 0.802 5.142 4.340 -0.000 0.000 0.327 84 R C -0.197 176.111 176.300 0.015 0.000 1.033 84 R CA 0.006 56.118 56.100 0.021 0.000 0.887 84 R CB 1.541 31.849 30.300 0.014 0.000 1.057 84 R HN 0.885 nan 8.270 nan 0.000 0.455 85 A N 1.789 124.620 122.820 0.018 0.000 2.593 85 A HA 0.608 4.928 4.320 -0.000 0.000 0.290 85 A C -0.912 176.685 177.584 0.021 0.000 1.126 85 A CA -0.732 51.308 52.037 0.005 0.000 0.695 85 A CB 1.991 20.978 19.000 -0.021 0.000 1.290 85 A HN 0.506 nan 8.150 nan 0.000 0.414 86 T N 1.420 115.986 114.554 0.019 0.000 2.767 86 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 86 T C -0.004 174.730 174.700 0.056 0.000 0.973 86 T CA 0.279 62.412 62.100 0.056 0.000 0.996 86 T CB 1.232 70.129 68.868 0.048 0.000 0.927 86 T HN 1.255 nan 8.240 nan 0.000 0.456 87 A N 3.780 126.656 122.820 0.094 0.000 2.317 87 A HA 0.768 5.088 4.320 -0.000 0.000 0.327 87 A C -0.171 177.490 177.584 0.129 0.000 1.178 87 A CA -0.831 51.253 52.037 0.078 0.000 0.817 87 A CB 0.721 19.762 19.000 0.069 0.000 1.189 87 A HN 0.900 nan 8.150 nan 0.000 0.489 88 E N 2.132 122.397 120.200 0.108 0.000 2.366 88 E HA 0.575 4.925 4.350 -0.000 0.000 0.278 88 E C -1.381 175.265 176.600 0.078 0.000 0.923 88 E CA -0.811 55.664 56.400 0.126 0.000 0.761 88 E CB 1.248 31.036 29.700 0.146 0.000 1.231 88 E HN 0.486 nan 8.360 nan 0.000 0.443 89 I N 2.046 122.629 120.570 0.023 0.000 2.556 89 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 89 I C -0.038 176.096 176.117 0.029 0.000 1.114 89 I CA -0.786 60.488 61.300 -0.043 0.000 1.418 89 I CB 1.052 38.909 38.000 -0.239 0.000 1.394 89 I HN 0.379 nan 8.210 nan 0.000 0.552 90 V N 8.338 128.311 119.914 0.099 0.000 2.415 90 V HA 0.122 4.242 4.120 -0.000 0.000 0.267 90 V C 1.147 177.286 176.094 0.076 0.000 1.042 90 V CA 0.222 62.604 62.300 0.136 0.000 1.000 90 V CB 0.343 32.318 31.823 0.253 0.000 1.015 90 V HN 0.759 nan 8.190 nan 0.000 0.478 91 R N 2.991 123.517 120.500 0.044 0.000 2.221 91 R HA 0.183 4.523 4.340 -0.000 0.000 0.195 91 R C 1.031 177.342 176.300 0.020 0.000 0.956 91 R CA 0.272 56.380 56.100 0.013 0.000 1.064 91 R CB 0.133 30.429 30.300 -0.006 0.000 1.049 91 R HN 0.572 nan 8.270 nan 0.000 0.534 92 K N 1.589 122.007 120.400 0.030 0.000 2.412 92 K HA 0.307 4.627 4.320 -0.000 0.000 0.284 92 K C 1.299 177.917 176.600 0.030 0.000 1.046 92 K CA 0.719 57.020 56.287 0.024 0.000 0.999 92 K CB -0.795 31.718 32.500 0.022 0.000 0.941 92 K HN 0.219 nan 8.250 nan 0.000 0.474 93 L N 2.064 123.299 121.223 0.020 0.000 2.081 93 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 93 L C 2.572 179.460 176.870 0.030 0.000 1.080 93 L CA 3.605 58.458 54.840 0.023 0.000 0.754 93 L CB -2.035 40.032 42.059 0.012 0.000 0.893 93 L HN 0.976 nan 8.230 nan 0.000 0.433 94 D N -0.815 119.598 120.400 0.023 0.000 2.092 94 D HA -0.246 4.394 4.640 -0.000 0.000 0.193 94 D C 1.977 178.300 176.300 0.039 0.000 0.994 94 D CA 1.312 55.325 54.000 0.022 0.000 0.828 94 D CB -0.563 40.239 40.800 0.002 0.000 0.963 94 D HN 0.823 nan 8.370 nan 0.000 0.450 95 E N -0.436 119.786 120.200 0.037 0.000 2.150 95 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 95 E C 2.338 178.966 176.600 0.046 0.000 0.985 95 E CA 0.439 56.872 56.400 0.056 0.000 0.814 95 E CB -0.050 29.688 29.700 0.063 0.000 0.752 95 E HN 0.621 nan 8.360 nan 0.000 0.466 96 I N 1.071 121.680 120.570 0.065 0.000 2.286 96 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 96 I C 2.505 178.671 176.117 0.081 0.000 1.115 96 I CA 0.874 62.239 61.300 0.108 0.000 1.392 96 I CB -0.309 37.772 38.000 0.136 0.000 1.065 96 I HN 0.090 nan 8.210 nan 0.000 0.418 97 A N 0.053 122.912 122.820 0.066 0.000 1.969 97 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 97 A C 2.264 179.865 177.584 0.027 0.000 1.169 97 A CA 1.244 53.316 52.037 0.059 0.000 0.635 97 A CB -0.838 18.195 19.000 0.057 0.000 0.810 97 A HN 0.505 nan 8.150 nan 0.000 0.445 98 Y N 0.656 120.888 120.300 -0.113 0.000 2.200 98 Y HA -0.021 4.529 4.550 -0.000 0.000 0.290 98 Y C 2.585 178.312 175.900 -0.288 0.000 1.137 98 Y CA 1.027 59.024 58.100 -0.171 0.000 1.163 98 Y CB -0.541 37.813 38.460 -0.177 0.000 0.988 98 Y HN 0.289 nan 8.280 nan 0.000 0.518 99 A N 0.015 122.539 122.820 -0.495 0.000 1.972 99 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 99 A C 1.872 179.117 177.584 -0.565 0.000 1.169 99 A CA 1.850 53.336 52.037 -0.919 0.000 0.635 99 A CB -0.766 17.198 19.000 -1.727 0.000 0.810 99 A HN 0.532 nan 8.150 nan 0.000 0.446 100 D N -0.268 120.019 120.400 -0.189 0.000 2.263 100 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 100 D C 2.188 178.440 176.300 -0.080 0.000 0.971 100 D CA 1.836 55.860 54.000 0.040 0.000 0.867 100 D CB -0.421 40.463 40.800 0.140 0.000 0.929 100 D HN 0.681 nan 8.370 nan 0.000 0.492 101 T N -1.441 112.985 114.554 -0.214 0.000 2.942 101 T HA -0.018 4.332 4.350 -0.000 0.000 0.265 101 T C 1.321 175.878 174.700 -0.239 0.000 1.062 101 T CA 0.047 62.016 62.100 -0.218 0.000 1.139 101 T CB -0.300 68.404 68.868 -0.273 0.000 0.883 101 T HN 0.022 nan 8.240 nan 0.000 0.468 102 L N 2.182 123.201 121.223 -0.340 0.000 2.453 102 L HA 0.404 4.744 4.340 -0.000 0.000 0.272 102 L C 1.197 177.989 176.870 -0.131 0.000 1.182 102 L CA 0.009 54.690 54.840 -0.265 0.000 0.858 102 L CB -0.051 41.805 42.059 -0.337 0.000 1.120 102 L HN 0.415 nan 8.230 nan 0.000 0.474 103 E N 4.823 124.966 120.200 -0.094 0.000 2.222 103 E HA 0.259 4.609 4.350 -0.000 0.000 0.312 103 E C -0.562 176.016 176.600 -0.036 0.000 1.263 103 E CA -0.307 56.060 56.400 -0.055 0.000 1.356 103 E CB -0.081 29.590 29.700 -0.048 0.000 1.180 103 E HN 0.400 nan 8.360 nan 0.000 0.494 104 L N 1.775 122.991 121.223 -0.011 0.000 2.272 104 L HA 0.405 4.745 4.340 -0.000 0.000 0.289 104 L C -0.460 176.419 176.870 0.016 0.000 1.032 104 L CA -0.692 54.164 54.840 0.027 0.000 0.810 104 L CB 1.647 43.772 42.059 0.109 0.000 1.205 104 L HN 0.128 nan 8.230 nan 0.000 0.422 105 K N 6.393 126.805 120.400 0.020 0.000 2.484 105 K HA 0.460 4.780 4.320 -0.000 0.000 0.226 105 K C -2.523 174.114 176.600 0.061 0.000 1.031 105 K CA -1.727 54.579 56.287 0.032 0.000 1.026 105 K CB 0.956 33.483 32.500 0.045 0.000 1.412 105 K HN 0.342 nan 8.250 nan 0.000 0.492 106 P HA 0.069 nan 4.420 nan 0.000 0.271 106 P C 0.604 178.008 177.300 0.174 0.000 1.233 106 P CA -0.437 62.682 63.100 0.032 0.000 0.789 106 P CB 0.577 32.271 31.700 -0.010 0.000 0.951 107 W N 0.464 121.774 121.300 0.017 0.000 2.379 107 W HA 0.038 4.698 4.660 -0.000 0.000 0.307 107 W C 0.785 177.301 176.519 -0.004 0.000 1.200 107 W CA 0.865 58.216 57.345 0.010 0.000 1.297 107 W CB -0.889 28.581 29.460 0.017 0.000 1.140 107 W HN 0.163 nan 8.180 nan 0.000 0.507 108 I N 2.387 123.089 120.570 0.219 0.000 2.555 108 I HA 0.143 4.313 4.170 -0.000 0.000 0.275 108 I C -1.993 174.156 176.117 0.053 0.000 1.082 108 I CA -1.649 59.716 61.300 0.109 0.000 1.167 108 I CB 0.996 39.053 38.000 0.095 0.000 1.312 108 I HN -0.449 nan 8.210 nan 0.000 0.493 109 P HA 0.143 nan 4.420 nan 0.000 0.271 109 P C -0.127 177.163 177.300 -0.016 0.000 1.216 109 P CA 0.078 63.158 63.100 -0.033 0.000 0.771 109 P CB 0.914 32.576 31.700 -0.064 0.000 0.864 110 T N -0.168 114.381 114.554 -0.009 0.000 2.952 110 T HA 0.250 4.600 4.350 -0.000 0.000 0.286 110 T C 1.022 175.780 174.700 0.096 0.000 1.024 110 T CA -0.836 61.290 62.100 0.045 0.000 1.029 110 T CB 1.097 70.005 68.868 0.067 0.000 1.094 110 T HN 0.121 nan 8.240 nan 0.000 0.515 111 L N 0.149 121.434 121.223 0.103 0.000 1.994 111 L HA 0.227 4.567 4.340 -0.000 0.000 0.208 111 L C 0.744 177.745 176.870 0.218 0.000 1.071 111 L CA 1.791 56.711 54.840 0.134 0.000 0.745 111 L CB -0.603 41.502 42.059 0.077 0.000 0.892 111 L HN 0.546 nan 8.230 nan 0.000 0.431 112 K N 0.473 120.961 120.400 0.146 0.000 2.211 112 K HA 0.397 4.717 4.320 -0.000 0.000 0.275 112 K C -1.336 175.343 176.600 0.132 0.000 1.024 112 K CA -0.410 55.914 56.287 0.062 0.000 0.887 112 K CB 1.106 33.612 32.500 0.009 0.000 1.084 112 K HN 0.285 nan 8.250 nan 0.000 0.463 113 Y N -1.160 119.110 120.300 -0.051 0.000 2.609 113 Y HA 0.505 5.055 4.550 -0.000 0.000 0.336 113 Y C -1.209 174.613 175.900 -0.130 0.000 1.129 113 Y CA -1.302 56.743 58.100 -0.091 0.000 1.040 113 Y CB 1.327 39.688 38.460 -0.164 0.000 1.310 113 Y HN 0.471 nan 8.280 nan 0.000 0.460 114 N N 0.690 119.395 118.700 0.009 0.000 2.296 114 N HA 0.424 5.163 4.740 -0.000 0.000 0.294 114 N C -1.958 173.553 175.510 0.002 0.000 1.033 114 N CA -0.792 52.227 53.050 -0.051 0.000 0.839 114 N CB 1.659 40.098 38.487 -0.080 0.000 1.395 114 N HN 0.503 nan 8.380 nan 0.000 0.479 115 Y N 0.566 120.980 120.300 0.190 0.000 2.304 115 Y HA 0.381 4.931 4.550 -0.000 0.000 0.327 115 Y C 0.235 176.251 175.900 0.194 0.000 1.209 115 Y CA -0.516 57.725 58.100 0.234 0.000 1.299 115 Y CB 0.899 39.512 38.460 0.256 0.000 1.249 115 Y HN 0.123 nan 8.280 nan 0.000 0.519 116 V N 4.392 124.542 119.914 0.393 0.000 2.444 116 V HA 0.400 4.520 4.120 -0.000 0.000 0.294 116 V C -0.308 175.895 176.094 0.180 0.000 1.022 116 V CA -1.194 61.262 62.300 0.260 0.000 0.850 116 V CB 1.444 33.436 31.823 0.281 0.000 0.992 116 V HN 0.658 nan 8.190 nan 0.000 0.426 117 R N 5.126 125.665 120.500 0.064 0.000 2.221 117 R HA 0.589 4.929 4.340 -0.000 0.000 0.327 117 R C -1.030 175.170 176.300 -0.166 0.000 1.033 117 R CA -0.441 55.531 56.100 -0.214 0.000 0.887 117 R CB 0.703 30.883 30.300 -0.199 0.000 1.057 117 R HN 0.698 nan 8.270 nan 0.000 0.455 118 I N 5.719 126.137 120.570 -0.254 0.000 2.330 118 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 118 I C -0.526 175.460 176.117 -0.218 0.000 1.025 118 I CA -0.893 60.298 61.300 -0.181 0.000 1.197 118 I CB 1.780 39.657 38.000 -0.205 0.000 1.358 118 I HN 0.280 nan 8.210 nan 0.000 0.467 119 V N 8.442 128.276 119.914 -0.133 0.000 2.333 119 V HA 0.276 4.396 4.120 -0.000 0.000 0.274 119 V C -2.191 173.858 176.094 -0.076 0.000 1.028 119 V CA -1.930 60.303 62.300 -0.111 0.000 0.851 119 V CB 0.910 32.690 31.823 -0.073 0.000 1.000 119 V HN 0.530 nan 8.190 nan 0.000 0.456 120 P HA 0.194 nan 4.420 nan 0.000 0.267 120 P C 0.188 177.471 177.300 -0.029 0.000 1.205 120 P CA 0.081 63.151 63.100 -0.050 0.000 0.765 120 P CB 0.650 32.319 31.700 -0.052 0.000 0.828 121 N N 1.691 120.382 118.700 -0.015 0.000 2.368 121 N HA -0.019 4.721 4.740 -0.000 0.000 0.178 121 N C 0.346 175.852 175.510 -0.006 0.000 1.021 121 N CA 0.878 53.923 53.050 -0.008 0.000 0.875 121 N CB 0.278 38.764 38.487 -0.001 0.000 1.020 121 N HN 0.552 nan 8.380 nan 0.000 0.433 122 E N -0.099 120.099 120.200 -0.003 0.000 2.366 122 E HA 0.484 4.834 4.350 -0.000 0.000 0.278 122 E C -1.620 174.983 176.600 0.005 0.000 0.923 122 E CA -0.483 55.917 56.400 0.000 0.000 0.761 122 E CB 1.769 31.470 29.700 0.003 0.000 1.231 122 E HN -0.071 nan 8.360 nan 0.000 0.443 123 I N 2.688 123.261 120.570 0.005 0.000 2.497 123 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 123 I C -0.638 175.486 176.117 0.012 0.000 1.060 123 I CA -0.580 60.727 61.300 0.012 0.000 1.071 123 I CB 2.090 40.093 38.000 0.004 0.000 1.216 123 I HN 0.358 nan 8.210 nan 0.000 0.442 124 T N 3.697 118.264 114.554 0.022 0.000 2.925 124 T HA 0.815 5.165 4.350 -0.000 0.000 0.285 124 T C 0.065 174.788 174.700 0.037 0.000 1.021 124 T CA -0.722 61.390 62.100 0.021 0.000 1.042 124 T CB 2.039 70.920 68.868 0.021 0.000 1.037 124 T HN 0.820 nan 8.240 nan 0.000 0.481 125 G N 1.331 110.148 108.800 0.027 0.000 2.718 125 G HA2 0.686 4.646 3.960 -0.000 0.000 0.295 125 G HA3 0.686 4.646 3.960 -0.000 0.000 0.295 125 G C -1.676 173.234 174.900 0.017 0.000 1.421 125 G CA -0.831 44.298 45.100 0.049 0.000 0.902 125 G HN 0.571 nan 8.290 nan 0.000 0.501 126 R N 0.118 120.644 120.500 0.043 0.000 2.725 126 R HA 0.605 4.945 4.340 -0.000 0.000 0.277 126 R C -1.433 174.820 176.300 -0.078 0.000 0.987 126 R CA -0.890 55.154 56.100 -0.093 0.000 0.901 126 R CB 3.260 33.472 30.300 -0.147 0.000 1.207 126 R HN 0.620 nan 8.270 nan 0.000 0.463 127 E N 2.273 122.301 120.200 -0.286 0.000 2.308 127 E HA 0.449 4.799 4.350 -0.000 0.000 0.275 127 E C -1.592 174.806 176.600 -0.337 0.000 0.890 127 E CA -0.487 55.844 56.400 -0.116 0.000 0.754 127 E CB 1.405 31.120 29.700 0.026 0.000 1.207 127 E HN 0.331 nan 8.360 nan 0.000 0.426 128 F N 0.892 120.904 119.950 0.104 0.000 2.563 128 F HA 0.452 4.979 4.527 -0.000 0.000 0.316 128 F C 0.118 175.958 175.800 0.066 0.000 1.076 128 F CA -0.896 57.144 58.000 0.067 0.000 0.921 128 F CB 2.426 41.455 39.000 0.049 0.000 1.209 128 F HN 0.159 nan 8.300 nan 0.000 0.462 129 T N 3.699 118.395 114.554 0.238 0.000 2.771 129 T HA 0.572 4.922 4.350 -0.000 0.000 0.281 129 T C 0.098 174.882 174.700 0.140 0.000 0.982 129 T CA -0.564 61.628 62.100 0.154 0.000 0.978 129 T CB 0.767 69.695 68.868 0.100 0.000 0.930 129 T HN 0.308 nan 8.240 nan 0.000 0.447 130 L N 0.000 121.281 121.223 0.097 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 130 L CA 0.000 54.872 54.840 0.054 0.000 0.813 130 L CB 0.000 42.073 42.059 0.023 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502