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 2xg2_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N 1.476 120.179 118.700 0.005 0.000 6.198 2 N HA -0.203 4.537 4.740 0.000 0.000 0.395 2 N C -0.980 174.534 175.510 0.006 0.000 0.954 2 N CA 1.583 54.636 53.050 0.005 0.000 2.109 2 N CB -0.443 38.047 38.487 0.005 0.000 0.694 2 N HN 0.609 nan 8.380 nan 0.000 0.580 3 R N 0.532 121.036 120.500 0.007 0.000 1.291 3 R HA -0.193 4.147 4.340 0.000 0.000 0.170 3 R C 1.561 177.866 176.300 0.009 0.000 0.455 3 R CA 0.653 56.758 56.100 0.008 0.000 0.296 3 R CB -1.848 28.457 30.300 0.009 0.000 1.675 3 R HN 0.686 nan 8.270 nan 0.000 0.581 4 G N 0.737 109.542 108.800 0.008 0.000 2.549 4 G HA2 -0.304 3.656 3.960 0.000 0.000 0.222 4 G HA3 -0.304 3.656 3.960 0.000 0.000 0.222 4 G C 1.324 176.231 174.900 0.011 0.000 1.100 4 G CA 0.869 45.974 45.100 0.008 0.000 0.739 4 G HN 0.611 nan 8.290 nan 0.000 0.577 5 A N 0.190 123.017 122.820 0.012 0.000 1.861 5 A HA 0.269 4.589 4.320 0.000 0.000 0.212 5 A C 2.219 179.813 177.584 0.017 0.000 1.199 5 A CA 1.159 53.205 52.037 0.015 0.000 0.613 5 A CB -0.461 18.549 19.000 0.015 0.000 0.846 5 A HN 0.378 nan 8.150 nan 0.000 0.446 6 L N 0.359 121.591 121.223 0.015 0.000 2.197 6 L HA -0.188 4.153 4.340 0.000 0.000 0.215 6 L C 2.009 178.888 176.870 0.015 0.000 1.095 6 L CA 1.706 56.554 54.840 0.014 0.000 0.764 6 L CB -0.341 41.725 42.059 0.011 0.000 0.897 6 L HN 0.479 nan 8.230 nan 0.000 0.436 7 I N -1.536 119.042 120.570 0.015 0.000 2.584 7 I HA -0.198 3.972 4.170 0.000 0.000 0.255 7 I C 2.010 178.139 176.117 0.020 0.000 1.145 7 I CA 0.738 62.048 61.300 0.015 0.000 1.462 7 I CB -0.322 37.686 38.000 0.013 0.000 1.102 7 I HN 0.156 nan 8.210 nan 0.000 0.433 8 K N 0.660 121.074 120.400 0.023 0.000 2.459 8 K HA 0.086 4.406 4.320 0.000 0.000 0.193 8 K C 1.839 178.462 176.600 0.038 0.000 1.030 8 K CA 0.526 56.832 56.287 0.031 0.000 1.026 8 K CB 0.301 32.820 32.500 0.031 0.000 0.809 8 K HN 0.336 nan 8.250 nan 0.000 0.504 9 L N -0.235 121.005 121.223 0.028 0.000 2.130 9 L HA -0.066 4.274 4.340 0.000 0.000 0.200 9 L C 2.017 178.895 176.870 0.013 0.000 1.075 9 L CA 0.444 55.297 54.840 0.023 0.000 0.768 9 L CB -0.284 41.788 42.059 0.021 0.000 0.933 9 L HN -0.119 nan 8.230 nan 0.000 0.451 10 V N 0.227 120.150 119.914 0.014 0.000 2.764 10 V HA -0.259 3.861 4.120 0.000 0.000 0.261 10 V C 2.450 178.557 176.094 0.021 0.000 1.108 10 V CA 1.440 63.748 62.300 0.013 0.000 1.129 10 V CB -0.562 31.269 31.823 0.013 0.000 0.701 10 V HN 0.412 nan 8.190 nan 0.000 0.495 11 E N 0.116 120.332 120.200 0.027 0.000 2.060 11 E HA 0.004 4.354 4.350 0.000 0.000 0.189 11 E C 1.472 178.102 176.600 0.050 0.000 0.974 11 E CA 0.564 56.990 56.400 0.043 0.000 0.808 11 E CB -0.117 29.607 29.700 0.040 0.000 0.768 11 E HN 0.537 nan 8.360 nan 0.000 0.453 12 S N 2.832 118.523 115.700 -0.015 0.000 3.900 12 S HA 0.117 4.587 4.470 0.000 0.000 0.248 12 S C 1.020 175.550 174.600 -0.117 0.000 1.310 12 S CA -0.147 57.948 58.200 -0.175 0.000 0.915 12 S CB 0.033 63.032 63.200 -0.335 0.000 1.588 12 S HN 0.105 nan 8.310 nan 0.000 0.472 13 R N 0.716 121.267 120.500 0.085 0.000 2.246 13 R HA 0.047 4.387 4.340 0.000 0.000 0.199 13 R C 0.162 176.415 176.300 -0.079 0.000 0.984 13 R CA 0.564 56.649 56.100 -0.026 0.000 1.015 13 R CB -0.430 29.819 30.300 -0.085 0.000 0.930 13 R HN 0.558 nan 8.270 nan 0.000 0.475 14 Y N 1.536 121.675 120.300 -0.268 0.000 2.497 14 Y HA 0.029 4.579 4.550 0.000 0.000 0.345 14 Y C 0.931 176.710 175.900 -0.202 0.000 1.204 14 Y CA -1.045 56.930 58.100 -0.209 0.000 1.265 14 Y CB -1.206 37.152 38.460 -0.171 0.000 1.121 14 Y HN -0.242 nan 8.280 nan 0.000 0.493 15 V N -1.082 118.801 119.914 -0.052 0.000 2.488 15 V HA 0.406 4.526 4.120 0.000 0.000 0.277 15 V C 0.586 176.745 176.094 0.108 0.000 1.046 15 V CA -1.460 60.888 62.300 0.080 0.000 0.986 15 V CB 0.951 32.782 31.823 0.012 0.000 0.989 15 V HN 0.070 nan 8.190 nan 0.000 0.475 16 R N 2.748 123.306 120.500 0.097 0.000 2.652 16 R HA 0.498 4.838 4.340 0.000 0.000 0.271 16 R C 0.871 177.150 176.300 -0.035 0.000 1.129 16 R CA 0.441 56.496 56.100 -0.074 0.000 1.200 16 R CB 1.107 31.221 30.300 -0.309 0.000 1.146 16 R HN 0.993 nan 8.270 nan 0.000 0.581 17 T N -1.807 112.728 114.554 -0.031 0.000 3.220 17 T HA -0.046 4.304 4.350 0.000 0.000 0.262 17 T C 0.659 175.359 174.700 -0.001 0.000 0.843 17 T CA 0.342 62.441 62.100 -0.003 0.000 0.838 17 T CB -0.032 68.839 68.868 0.005 0.000 1.262 17 T HN 0.633 nan 8.240 nan 0.000 0.613 18 D N 2.420 122.815 120.400 -0.009 0.000 2.078 18 D HA -0.041 4.600 4.640 0.000 0.000 0.193 18 D C 0.974 177.279 176.300 0.007 0.000 0.990 18 D CA 0.453 54.451 54.000 -0.002 0.000 0.827 18 D CB -1.114 39.681 40.800 -0.007 0.000 0.975 18 D HN 0.486 nan 8.370 nan 0.000 0.451 19 L N 1.746 122.974 121.223 0.009 0.000 2.714 19 L HA -0.045 4.295 4.340 0.000 0.000 0.301 19 L C -1.999 174.912 176.870 0.067 0.000 1.248 19 L CA -0.747 54.116 54.840 0.038 0.000 0.885 19 L CB -0.869 41.233 42.059 0.072 0.000 1.143 19 L HN -0.007 nan 8.230 nan 0.000 0.500 20 P HA 0.117 nan 4.420 nan 0.000 0.276 20 P C -0.369 177.069 177.300 0.230 0.000 1.264 20 P CA -0.357 62.794 63.100 0.085 0.000 0.769 20 P CB 0.654 32.355 31.700 0.001 0.000 0.840 21 E N 3.680 123.979 120.200 0.165 0.000 2.452 21 E HA 0.218 4.568 4.350 0.000 0.000 0.261 21 E C -0.791 175.955 176.600 0.243 0.000 0.987 21 E CA 0.200 56.690 56.400 0.150 0.000 0.926 21 E CB -0.036 29.700 29.700 0.060 0.000 0.934 21 E HN 0.419 nan 8.360 nan 0.000 0.452 22 F N 1.293 121.211 119.950 -0.053 0.000 2.688 22 F HA 0.517 5.044 4.527 0.000 0.000 0.308 22 F C -1.031 174.728 175.800 -0.068 0.000 1.117 22 F CA -1.180 56.777 58.000 -0.071 0.000 0.976 22 F CB 0.965 39.896 39.000 -0.116 0.000 1.291 22 F HN 0.234 nan 8.300 nan 0.000 0.439 23 R N 1.365 121.851 120.500 -0.024 0.000 2.810 23 R HA 0.465 4.805 4.340 0.000 0.000 0.245 23 R C -2.404 173.913 176.300 0.028 0.000 1.168 23 R CA -2.074 53.973 56.100 -0.088 0.000 1.096 23 R CB 0.629 30.908 30.300 -0.036 0.000 1.259 23 R HN 0.348 nan 8.270 nan 0.000 0.518 24 P HA -0.049 nan 4.420 nan 0.000 0.297 24 P C 0.156 177.479 177.300 0.038 0.000 1.544 24 P CA 0.568 63.686 63.100 0.030 0.000 0.798 24 P CB -0.337 31.360 31.700 -0.004 0.000 1.757 25 G N -0.190 108.650 108.800 0.066 0.000 2.658 25 G HA2 0.020 3.981 3.960 0.000 0.000 0.217 25 G HA3 0.020 3.981 3.960 0.000 0.000 0.217 25 G C -0.145 174.770 174.900 0.026 0.000 1.319 25 G CA 0.423 45.548 45.100 0.043 0.000 0.885 25 G HN 0.333 nan 8.290 nan 0.000 0.553 26 D N -1.625 118.788 120.400 0.022 0.000 2.115 26 D HA 0.301 4.941 4.640 0.000 0.000 0.161 26 D C -0.641 175.619 176.300 -0.066 0.000 1.181 26 D CA -0.123 53.867 54.000 -0.017 0.000 0.868 26 D CB 0.646 41.430 40.800 -0.026 0.000 2.440 26 D HN 0.429 nan 8.370 nan 0.000 0.502 27 T N 0.485 114.972 114.554 -0.113 0.000 2.773 27 T HA 0.896 5.246 4.350 0.000 0.000 0.278 27 T C -1.305 173.326 174.700 -0.114 0.000 1.011 27 T CA -0.404 61.578 62.100 -0.195 0.000 1.014 27 T CB 1.567 70.153 68.868 -0.469 0.000 1.293 27 T HN 0.254 nan 8.240 nan 0.000 0.554 28 V N 1.510 121.354 119.914 -0.118 0.000 2.903 28 V HA 0.812 4.932 4.120 0.000 0.000 0.289 28 V C -1.162 174.898 176.094 -0.058 0.000 1.355 28 V CA -0.874 61.401 62.300 -0.043 0.000 0.953 28 V CB 2.139 33.924 31.823 -0.064 0.000 1.102 28 V HN 1.102 nan 8.190 nan 0.000 0.435 29 R N 1.844 122.339 120.500 -0.008 0.000 2.833 29 R HA 0.530 4.870 4.340 0.000 0.000 0.259 29 R C -0.665 175.578 176.300 -0.095 0.000 1.047 29 R CA -0.062 56.000 56.100 -0.063 0.000 0.916 29 R CB 1.394 31.627 30.300 -0.112 0.000 1.259 29 R HN 1.616 nan 8.270 nan 0.000 0.482 30 V N 1.029 120.885 119.914 -0.096 0.000 3.031 30 V HA -0.022 4.098 4.120 0.000 0.000 0.242 30 V C 0.673 176.614 176.094 -0.255 0.000 1.851 30 V CA 1.122 63.347 62.300 -0.125 0.000 1.678 30 V CB -0.304 31.469 31.823 -0.083 0.000 0.915 30 V HN 0.995 nan 8.190 nan 0.000 0.523 31 S N 3.000 118.503 115.700 -0.329 0.000 3.884 31 S HA 0.767 5.237 4.470 0.000 0.000 0.212 31 S C 0.170 174.362 174.600 -0.680 0.000 1.037 31 S CA 0.100 57.819 58.200 -0.801 0.000 1.611 31 S CB 0.845 63.650 63.200 -0.659 0.000 0.898 31 S HN 2.056 nan 8.310 nan 0.000 0.672 32 Y N -2.292 118.003 120.300 -0.009 0.000 3.441 32 Y HA 0.449 4.999 4.550 0.000 0.000 0.314 32 Y C -0.567 175.342 175.900 0.014 0.000 0.966 32 Y CA -1.390 56.710 58.100 0.000 0.000 1.284 32 Y CB -1.482 36.977 38.460 -0.002 0.000 1.310 32 Y HN 0.176 nan 8.280 nan 0.000 0.608 33 K N 1.676 122.066 120.400 -0.016 0.000 2.578 33 K HA 0.134 4.454 4.320 0.000 0.000 0.279 33 K C 0.499 177.155 176.600 0.094 0.000 0.983 33 K CA 0.452 56.769 56.287 0.050 0.000 1.078 33 K CB 1.169 33.667 32.500 -0.003 0.000 0.852 33 K HN 0.315 nan 8.250 nan 0.000 0.490 34 V N 3.742 123.716 119.914 0.100 0.000 2.838 34 V HA -0.012 4.108 4.120 0.000 0.000 0.363 34 V C 1.133 177.260 176.094 0.055 0.000 1.324 34 V CA -0.415 61.931 62.300 0.078 0.000 1.220 34 V CB -0.311 31.562 31.823 0.084 0.000 1.328 34 V HN 0.722 nan 8.190 nan 0.000 0.595 35 K N 0.734 121.162 120.400 0.047 0.000 2.175 35 K HA -0.002 4.318 4.320 0.000 0.000 0.198 35 K C 0.765 177.383 176.600 0.030 0.000 1.052 35 K CA -0.104 56.205 56.287 0.037 0.000 1.053 35 K CB -0.181 32.339 32.500 0.033 0.000 1.399 35 K HN 0.275 nan 8.250 nan 0.000 0.524 36 E N 1.728 121.942 120.200 0.025 0.000 3.661 36 E HA -0.169 4.181 4.350 0.000 0.000 0.262 36 E C -0.061 176.552 176.600 0.021 0.000 0.817 36 E CA 0.327 56.740 56.400 0.020 0.000 0.977 36 E CB -0.654 29.056 29.700 0.018 0.000 0.854 36 E HN 0.617 nan 8.360 nan 0.000 0.566 37 G N 5.184 113.996 108.800 0.019 0.000 2.759 37 G HA2 -0.239 3.721 3.960 0.000 0.000 0.325 37 G HA3 -0.239 3.721 3.960 0.000 0.000 0.325 37 G C 0.242 175.153 174.900 0.018 0.000 0.312 37 G CA 1.288 46.399 45.100 0.018 0.000 1.249 37 G HN 0.930 nan 8.290 nan 0.000 0.331 38 N N -1.141 117.572 118.700 0.022 0.000 3.669 38 N HA 0.417 5.157 4.740 0.000 0.000 0.357 38 N C 0.214 175.740 175.510 0.027 0.000 1.397 38 N CA -1.083 51.980 53.050 0.022 0.000 0.725 38 N CB 0.674 39.173 38.487 0.020 0.000 2.980 38 N HN 0.097 nan 8.380 nan 0.000 0.498 39 R N 0.238 120.755 120.500 0.029 0.000 2.721 39 R HA 0.397 4.737 4.340 0.000 0.000 0.104 39 R C 0.161 176.487 176.300 0.044 0.000 1.052 39 R CA 0.650 56.772 56.100 0.036 0.000 0.852 39 R CB -1.091 29.227 30.300 0.031 0.000 0.799 39 R HN 0.839 nan 8.270 nan 0.000 0.373 40 T N 0.601 115.183 114.554 0.046 0.000 0.000 40 T HA 0.033 4.383 4.350 0.000 0.000 0.000 40 T C 0.532 175.254 174.700 0.037 0.000 0.000 40 T CA 0.062 62.193 62.100 0.051 0.000 0.000 40 T CB 0.508 69.403 68.868 0.044 0.000 0.000 40 T HN 0.409 nan 8.240 nan 0.000 0.000 41 R N 0.392 120.910 120.500 0.030 0.000 2.011 41 R HA -0.040 4.300 4.340 0.000 0.000 0.163 41 R C -0.379 175.922 176.300 0.001 0.000 0.942 41 R CA -0.096 56.014 56.100 0.016 0.000 0.694 41 R CB -1.810 28.502 30.300 0.019 0.000 1.398 41 R HN 0.946 nan 8.270 nan 0.000 0.292 42 I N -0.159 120.408 120.570 -0.005 0.000 3.110 42 I HA 0.057 4.227 4.170 0.000 0.000 0.305 42 I C 0.033 176.120 176.117 -0.050 0.000 1.232 42 I CA 0.892 62.168 61.300 -0.040 0.000 1.431 42 I CB 0.272 38.253 38.000 -0.031 0.000 1.320 42 I HN 0.448 nan 8.210 nan 0.000 0.583 43 Q N 3.884 123.629 119.800 -0.091 0.000 2.289 43 Q HA 0.350 4.690 4.340 0.000 0.000 0.270 43 Q C -1.669 174.300 176.000 -0.051 0.000 1.038 43 Q CA -0.842 54.929 55.803 -0.053 0.000 0.812 43 Q CB 1.559 30.276 28.738 -0.035 0.000 1.300 43 Q HN 0.824 nan 8.270 nan 0.000 0.427 44 D N 2.041 122.436 120.400 -0.008 0.000 2.377 44 D HA 0.267 4.907 4.640 0.000 0.000 0.245 44 D C -0.899 175.485 176.300 0.140 0.000 1.196 44 D CA 0.233 54.243 54.000 0.016 0.000 0.962 44 D CB 0.671 41.465 40.800 -0.010 0.000 1.127 44 D HN 0.405 nan 8.370 nan 0.000 0.471 45 F N 0.664 120.588 119.950 -0.044 0.000 2.828 45 F HA 0.140 4.667 4.527 0.000 0.000 0.355 45 F C -0.331 175.481 175.800 0.019 0.000 1.200 45 F CA -0.813 57.203 58.000 0.025 0.000 1.062 45 F CB 1.290 40.377 39.000 0.144 0.000 1.351 45 F HN 0.074 nan 8.300 nan 0.000 0.504 46 E N 3.401 123.415 120.200 -0.310 0.000 2.289 46 E HA 0.637 4.987 4.350 0.000 0.000 0.278 46 E C -0.033 176.385 176.600 -0.303 0.000 1.032 46 E CA 0.145 56.403 56.400 -0.237 0.000 0.854 46 E CB 0.981 30.555 29.700 -0.210 0.000 1.046 46 E HN 0.885 nan 8.360 nan 0.000 0.409 47 G N 2.821 111.540 108.800 -0.134 0.000 2.340 47 G HA2 0.268 4.228 3.960 0.000 0.000 0.298 47 G HA3 0.268 4.228 3.960 0.000 0.000 0.298 47 G C -1.382 173.512 174.900 -0.010 0.000 1.498 47 G CA -0.993 44.055 45.100 -0.087 0.000 0.847 47 G HN 0.437 nan 8.290 nan 0.000 0.594 48 I N 0.409 120.970 120.570 -0.014 0.000 2.575 48 I HA 0.346 4.516 4.170 0.000 0.000 0.285 48 I C 1.045 177.187 176.117 0.041 0.000 1.085 48 I CA -0.561 60.735 61.300 -0.007 0.000 1.403 48 I CB 1.647 39.621 38.000 -0.043 0.000 1.409 48 I HN 0.353 nan 8.210 nan 0.000 0.557 49 V N 7.564 127.513 119.914 0.058 0.000 2.370 49 V HA 0.118 4.238 4.120 0.000 0.000 0.257 49 V C 0.966 177.087 176.094 0.046 0.000 1.064 49 V CA 0.079 62.451 62.300 0.120 0.000 0.975 49 V CB 0.182 32.122 31.823 0.196 0.000 1.067 49 V HN 0.739 nan 8.190 nan 0.000 0.485 50 I N 6.235 126.811 120.570 0.010 0.000 2.439 50 I HA 0.163 4.333 4.170 0.000 0.000 0.251 50 I C 1.029 177.038 176.117 -0.180 0.000 1.139 50 I CA 1.210 62.439 61.300 -0.118 0.000 1.438 50 I CB -0.180 37.724 38.000 -0.159 0.000 1.085 50 I HN 0.970 nan 8.210 nan 0.000 0.427 51 R N -0.636 119.812 120.500 -0.086 0.000 2.709 51 R HA 0.593 4.933 4.340 0.000 0.000 0.270 51 R C -1.847 174.480 176.300 0.045 0.000 1.038 51 R CA -0.734 55.311 56.100 -0.091 0.000 0.872 51 R CB 0.220 30.367 30.300 -0.255 0.000 1.259 51 R HN -0.033 nan 8.270 nan 0.000 0.473 52 I N 1.694 122.285 120.570 0.034 0.000 2.548 52 I HA 0.483 4.654 4.170 0.000 0.000 0.287 52 I C -0.540 175.607 176.117 0.051 0.000 1.103 52 I CA -1.034 60.314 61.300 0.080 0.000 1.049 52 I CB 2.282 40.288 38.000 0.010 0.000 1.232 52 I HN 0.673 nan 8.210 nan 0.000 0.429 53 R N 5.383 125.920 120.500 0.062 0.000 2.229 53 R HA 0.686 5.026 4.340 0.000 0.000 0.332 53 R C -0.805 175.515 176.300 0.034 0.000 0.989 53 R CA -0.805 55.319 56.100 0.041 0.000 0.842 53 R CB 1.243 31.562 30.300 0.033 0.000 1.119 53 R HN 0.551 nan 8.270 nan 0.000 0.456 54 R N 2.020 122.536 120.500 0.026 0.000 2.404 54 R HA 0.247 4.587 4.340 0.000 0.000 0.291 54 R C -0.064 176.246 176.300 0.016 0.000 1.025 54 R CA -0.733 55.383 56.100 0.026 0.000 0.991 54 R CB 0.899 31.212 30.300 0.022 0.000 1.053 54 R HN 0.666 nan 8.270 nan 0.000 0.479 55 N N 1.242 119.953 118.700 0.018 0.000 2.776 55 N HA 0.028 4.768 4.740 0.000 0.000 0.215 55 N C 0.223 175.750 175.510 0.028 0.000 1.347 55 N CA 0.759 53.813 53.050 0.008 0.000 1.323 55 N CB 0.329 38.802 38.487 -0.023 0.000 1.547 55 N HN 0.889 nan 8.380 nan 0.000 0.582 56 G N 1.763 110.598 108.800 0.058 0.000 2.660 56 G HA2 -0.366 3.594 3.960 0.000 0.000 0.321 56 G HA3 -0.366 3.594 3.960 0.000 0.000 0.321 56 G C 0.499 175.481 174.900 0.137 0.000 1.246 56 G CA 0.458 45.617 45.100 0.098 0.000 1.000 56 G HN 0.457 nan 8.290 nan 0.000 0.550 57 F N 3.347 123.257 119.950 -0.067 0.000 2.460 57 F HA 0.069 4.596 4.527 0.000 0.000 0.292 57 F C 2.204 177.877 175.800 -0.211 0.000 1.280 57 F CA 1.201 59.082 58.000 -0.198 0.000 1.306 57 F CB 0.067 38.971 39.000 -0.159 0.000 1.316 57 F HN 1.025 nan 8.300 nan 0.000 0.523 58 N N -0.169 117.898 118.700 -1.056 0.000 2.550 58 N HA -0.337 4.403 4.740 0.000 0.000 0.243 58 N C 0.095 175.407 175.510 -0.330 0.000 1.238 58 N CA 0.442 52.995 53.050 -0.829 0.000 0.756 58 N CB -2.149 35.852 38.487 -0.810 0.000 1.165 58 N HN 0.599 nan 8.380 nan 0.000 0.570 59 T N 0.342 114.803 114.554 -0.156 0.000 2.926 59 T HA 0.311 4.661 4.350 0.000 0.000 0.307 59 T C 0.532 175.234 174.700 0.004 0.000 1.059 59 T CA 0.772 62.855 62.100 -0.028 0.000 1.122 59 T CB 1.256 70.163 68.868 0.065 0.000 0.972 59 T HN 0.432 nan 8.240 nan 0.000 0.545 60 T N 1.368 115.927 114.554 0.009 0.000 2.864 60 T HA 0.796 5.146 4.350 0.000 0.000 0.289 60 T C -0.882 173.875 174.700 0.094 0.000 1.082 60 T CA -0.982 61.100 62.100 -0.031 0.000 1.009 60 T CB 1.483 70.278 68.868 -0.121 0.000 1.234 60 T HN 0.814 nan 8.240 nan 0.000 0.526 61 F N -1.694 118.328 119.950 0.119 0.000 2.626 61 F HA 0.831 5.358 4.527 0.000 0.000 0.311 61 F C -1.003 174.844 175.800 0.078 0.000 1.088 61 F CA -1.113 56.962 58.000 0.123 0.000 0.949 61 F CB 1.244 40.392 39.000 0.247 0.000 1.322 61 F HN 0.671 nan 8.300 nan 0.000 0.461 62 T N 1.858 116.608 114.554 0.327 0.000 2.863 62 T HA 0.702 5.052 4.350 0.000 0.000 0.285 62 T C -1.075 173.774 174.700 0.248 0.000 1.009 62 T CA -0.691 61.493 62.100 0.141 0.000 0.989 62 T CB 1.950 70.828 68.868 0.017 0.000 1.004 62 T HN 0.603 nan 8.240 nan 0.000 0.455 63 V N 2.748 122.794 119.914 0.221 0.000 2.555 63 V HA 0.633 4.753 4.120 0.000 0.000 0.302 63 V C -0.077 176.194 176.094 0.294 0.000 1.038 63 V CA -0.968 61.531 62.300 0.332 0.000 0.887 63 V CB 1.842 34.034 31.823 0.615 0.000 0.991 63 V HN 0.758 nan 8.190 nan 0.000 0.434 64 R N 3.400 123.999 120.500 0.164 0.000 2.480 64 R HA 0.739 5.079 4.340 0.000 0.000 0.306 64 R C -0.974 175.327 176.300 0.001 0.000 0.958 64 R CA -0.625 55.530 56.100 0.092 0.000 0.861 64 R CB 1.488 31.800 30.300 0.021 0.000 1.171 64 R HN 0.683 nan 8.270 nan 0.000 0.445 65 K N 2.374 122.744 120.400 -0.049 0.000 2.509 65 K HA 0.427 4.747 4.320 0.000 0.000 0.266 65 K C -1.800 174.733 176.600 -0.112 0.000 0.987 65 K CA -0.714 55.480 56.287 -0.153 0.000 0.868 65 K CB 2.247 34.532 32.500 -0.358 0.000 1.421 65 K HN 0.289 nan 8.250 nan 0.000 0.444 66 V N 2.096 121.934 119.914 -0.127 0.000 2.294 66 V HA 0.409 4.529 4.120 0.000 0.000 0.272 66 V C -0.566 175.434 176.094 -0.157 0.000 1.027 66 V CA -0.704 61.537 62.300 -0.098 0.000 0.823 66 V CB 0.970 32.747 31.823 -0.076 0.000 1.030 66 V HN 0.681 nan 8.190 nan 0.000 0.457 67 S N 4.595 120.210 115.700 -0.141 0.000 2.423 67 S HA 0.662 5.132 4.470 0.000 0.000 0.317 67 S C -0.355 174.153 174.600 -0.153 0.000 1.065 67 S CA -0.162 57.884 58.200 -0.258 0.000 1.111 67 S CB -0.241 62.865 63.200 -0.156 0.000 0.968 67 S HN 0.618 nan 8.310 nan 0.000 0.474 68 Y N 1.328 121.616 120.300 -0.020 0.000 2.910 68 Y HA -0.362 4.188 4.550 0.000 0.000 0.465 68 Y C 1.875 177.771 175.900 -0.007 0.000 1.206 68 Y CA 1.092 59.185 58.100 -0.011 0.000 2.474 68 Y CB -1.660 36.797 38.460 -0.005 0.000 1.242 68 Y HN 0.581 nan 8.280 nan 0.000 0.634 69 G N 0.296 109.217 108.800 0.201 0.000 2.459 69 G HA2 0.026 3.986 3.960 0.000 0.000 0.217 69 G HA3 0.026 3.986 3.960 0.000 0.000 0.217 69 G C 0.398 175.339 174.900 0.068 0.000 1.183 69 G CA 1.729 46.888 45.100 0.099 0.000 0.776 69 G HN 0.610 nan 8.290 nan 0.000 0.552 70 V N 0.323 120.285 119.914 0.080 0.000 3.133 70 V HA 0.608 4.728 4.120 0.000 0.000 0.305 70 V C 0.937 177.052 176.094 0.035 0.000 1.084 70 V CA -0.409 61.925 62.300 0.056 0.000 1.089 70 V CB 1.053 32.916 31.823 0.068 0.000 1.073 70 V HN 0.315 nan 8.190 nan 0.000 0.477 71 G N 0.604 109.422 108.800 0.030 0.000 2.388 71 G HA2 0.630 4.590 3.960 0.000 0.000 0.330 71 G HA3 0.630 4.590 3.960 0.000 0.000 0.330 71 G C -1.116 173.811 174.900 0.045 0.000 1.142 71 G CA -0.446 44.665 45.100 0.019 0.000 0.908 71 G HN 0.631 nan 8.290 nan 0.000 0.473 72 V N 1.067 121.016 119.914 0.059 0.000 2.962 72 V HA 0.605 4.725 4.120 0.000 0.000 0.313 72 V C -0.490 175.710 176.094 0.178 0.000 1.099 72 V CA -0.911 61.465 62.300 0.126 0.000 0.971 72 V CB 2.247 34.188 31.823 0.196 0.000 1.028 72 V HN 0.836 nan 8.190 nan 0.000 0.430 73 E N 1.919 122.212 120.200 0.156 0.000 2.293 73 E HA 0.630 4.980 4.350 0.000 0.000 0.270 73 E C -1.252 175.330 176.600 -0.030 0.000 0.879 73 E CA -0.968 55.501 56.400 0.115 0.000 0.756 73 E CB 2.666 32.395 29.700 0.049 0.000 1.208 73 E HN 0.343 nan 8.360 nan 0.000 0.428 74 R N 2.176 122.556 120.500 -0.199 0.000 2.686 74 R HA 0.566 4.906 4.340 0.000 0.000 0.286 74 R C -0.983 174.824 176.300 -0.821 0.000 0.969 74 R CA -0.712 54.971 56.100 -0.696 0.000 0.898 74 R CB 1.415 30.877 30.300 -1.396 0.000 1.183 74 R HN 0.568 nan 8.270 nan 0.000 0.456 75 I N 3.771 123.853 120.570 -0.813 0.000 2.389 75 I HA 0.398 4.568 4.170 0.000 0.000 0.288 75 I C -0.607 175.065 176.117 -0.742 0.000 0.999 75 I CA -0.535 60.389 61.300 -0.627 0.000 1.129 75 I CB 1.137 38.952 38.000 -0.309 0.000 1.288 75 I HN 0.324 nan 8.210 nan 0.000 0.444 76 F N 6.375 126.065 119.950 -0.434 0.000 2.467 76 F HA 0.382 4.909 4.527 0.000 0.000 0.336 76 F C -1.712 173.762 175.800 -0.543 0.000 1.123 76 F CA -1.882 55.808 58.000 -0.516 0.000 0.964 76 F CB 1.670 40.245 39.000 -0.708 0.000 1.136 76 F HN 0.274 nan 8.300 nan 0.000 0.447 77 P HA -0.145 nan 4.420 nan 0.000 0.223 77 P C 0.909 178.265 177.300 0.094 0.000 1.144 77 P CA 1.158 64.216 63.100 -0.070 0.000 0.783 77 P CB 0.205 31.868 31.700 -0.062 0.000 0.771 78 L N -4.492 116.813 121.223 0.136 0.000 4.950 78 L HA -0.224 4.116 4.340 0.000 0.000 0.413 78 L C -1.026 176.131 176.870 0.478 0.000 1.020 78 L CA 1.343 56.441 54.840 0.431 0.000 1.239 78 L CB -2.010 40.402 42.059 0.589 0.000 2.004 78 L HN 0.176 nan 8.230 nan 0.000 0.658 79 H N -2.232 116.924 119.070 0.143 0.000 3.016 79 H HA 0.712 5.269 4.556 0.000 0.000 0.362 79 H C 0.694 176.082 175.328 0.101 0.000 1.233 79 H CA 0.097 56.250 56.048 0.175 0.000 1.124 79 H CB 1.505 31.467 29.762 0.334 0.000 1.850 79 H HN 0.119 nan 8.280 nan 0.000 0.549 80 S N 0.725 116.549 115.700 0.207 0.000 3.467 80 S HA -0.175 4.295 4.470 0.000 0.000 0.248 80 S C -1.498 173.118 174.600 0.026 0.000 1.578 80 S CA 1.396 59.663 58.200 0.112 0.000 3.513 80 S CB -1.950 61.321 63.200 0.119 0.000 0.732 80 S HN 0.662 nan 8.310 nan 0.000 0.470 81 P HA 0.440 nan 4.420 nan 0.000 0.263 81 P C -0.968 176.461 177.300 0.213 0.000 1.448 81 P CA 0.005 63.058 63.100 -0.079 0.000 0.983 81 P CB -0.016 31.391 31.700 -0.489 0.000 1.481 82 L N 0.397 121.715 121.223 0.158 0.000 2.270 82 L HA 0.290 4.630 4.340 0.000 0.000 0.286 82 L C 1.632 178.548 176.870 0.075 0.000 1.059 82 L CA -0.283 54.654 54.840 0.162 0.000 0.839 82 L CB -0.320 41.788 42.059 0.081 0.000 1.221 82 L HN -0.057 nan 8.230 nan 0.000 0.431 83 I N 0.375 120.982 120.570 0.062 0.000 2.102 83 I HA -0.077 4.093 4.170 0.000 0.000 0.228 83 I C 0.886 177.004 176.117 0.002 0.000 1.057 83 I CA 0.520 61.837 61.300 0.028 0.000 1.334 83 I CB -0.285 37.727 38.000 0.021 0.000 1.096 83 I HN 0.513 nan 8.210 nan 0.000 0.396 84 Q N 0.850 120.640 119.800 -0.016 0.000 2.407 84 Q HA 0.294 4.634 4.340 0.000 0.000 0.214 84 Q C -0.096 175.876 176.000 -0.048 0.000 1.043 84 Q CA -0.352 55.432 55.803 -0.032 0.000 0.983 84 Q CB 0.735 29.450 28.738 -0.039 0.000 1.211 84 Q HN 0.294 nan 8.270 nan 0.000 0.564 85 K N 0.991 121.352 120.400 -0.065 0.000 3.066 85 K HA 0.225 4.545 4.320 0.000 0.000 0.168 85 K C -1.077 175.435 176.600 -0.148 0.000 1.076 85 K CA -0.056 56.168 56.287 -0.105 0.000 1.082 85 K CB 0.528 32.987 32.500 -0.068 0.000 0.700 85 K HN 0.750 nan 8.250 nan 0.000 0.403 86 I N 2.175 122.676 120.570 -0.114 0.000 2.696 86 I HA 0.025 4.195 4.170 0.000 0.000 0.284 86 I C -0.476 175.551 176.117 -0.150 0.000 1.129 86 I CA 0.214 61.448 61.300 -0.111 0.000 1.410 86 I CB 0.609 38.566 38.000 -0.072 0.000 1.399 86 I HN 0.235 nan 8.210 nan 0.000 0.579 87 D N 6.510 126.821 120.400 -0.148 0.000 2.252 87 D HA 0.325 4.965 4.640 0.000 0.000 0.245 87 D C 0.520 176.761 176.300 -0.097 0.000 1.009 87 D CA -0.675 53.228 54.000 -0.160 0.000 0.870 87 D CB 1.498 42.176 40.800 -0.203 0.000 1.251 87 D HN 0.196 nan 8.370 nan 0.000 0.460 88 I N 0.964 121.481 120.570 -0.089 0.000 2.951 88 I HA -0.070 4.100 4.170 0.000 0.000 0.203 88 I C 1.360 177.448 176.117 -0.048 0.000 1.047 88 I CA 0.313 61.576 61.300 -0.063 0.000 1.399 88 I CB -1.101 36.862 38.000 -0.062 0.000 1.246 88 I HN 0.549 nan 8.210 nan 0.000 0.411 89 V N 0.890 120.780 119.914 -0.041 0.000 2.162 89 V HA 0.248 4.368 4.120 0.000 0.000 0.255 89 V C 0.588 176.671 176.094 -0.018 0.000 1.304 89 V CA -0.540 61.744 62.300 -0.027 0.000 1.198 89 V CB -0.673 31.135 31.823 -0.024 0.000 1.333 89 V HN 0.583 nan 8.190 nan 0.000 0.493 90 Q N 3.422 123.213 119.800 -0.014 0.000 2.737 90 Q HA 0.109 4.449 4.340 0.000 0.000 0.224 90 Q C 0.615 176.622 176.000 0.012 0.000 1.325 90 Q CA 0.630 56.437 55.803 0.006 0.000 0.868 90 Q CB -0.102 28.643 28.738 0.011 0.000 1.711 90 Q HN 0.903 nan 8.270 nan 0.000 0.540 91 R N -0.112 120.394 120.500 0.011 0.000 2.596 91 R HA 0.474 4.814 4.340 0.000 0.000 0.106 91 R C 1.246 177.557 176.300 0.018 0.000 1.264 91 R CA -0.355 55.752 56.100 0.012 0.000 1.064 91 R CB -0.531 29.773 30.300 0.006 0.000 0.912 91 R HN 0.412 nan 8.270 nan 0.000 0.396 92 G N 1.054 109.863 108.800 0.015 0.000 3.163 92 G HA2 -0.377 3.583 3.960 0.000 0.000 0.227 92 G HA3 -0.377 3.583 3.960 0.000 0.000 0.227 92 G C 0.257 175.176 174.900 0.032 0.000 1.300 92 G CA 0.589 45.702 45.100 0.021 0.000 0.867 92 G HN 0.292 nan 8.290 nan 0.000 0.533 93 R N 0.328 120.847 120.500 0.031 0.000 3.146 93 R HA -0.064 4.277 4.340 0.000 0.000 0.250 93 R C 0.600 176.930 176.300 0.049 0.000 0.912 93 R CA 1.274 57.394 56.100 0.034 0.000 0.633 93 R CB -2.005 28.312 30.300 0.029 0.000 1.180 93 R HN 2.000 nan 8.270 nan 0.000 0.464 94 A N 2.182 125.036 122.820 0.056 0.000 2.366 94 A HA 0.389 4.709 4.320 0.000 0.000 0.272 94 A C 1.317 178.945 177.584 0.074 0.000 1.135 94 A CA -0.379 51.710 52.037 0.086 0.000 0.804 94 A CB 0.508 19.558 19.000 0.084 0.000 1.064 94 A HN 0.375 nan 8.150 nan 0.000 0.499 95 R N 1.214 121.763 120.500 0.082 0.000 2.161 95 R HA 0.015 4.355 4.340 0.000 0.000 0.213 95 R C 1.043 177.374 176.300 0.052 0.000 1.055 95 R CA 0.794 56.923 56.100 0.048 0.000 0.996 95 R CB -0.188 30.126 30.300 0.025 0.000 0.901 95 R HN 0.768 nan 8.270 nan 0.000 0.456 96 R N -0.518 120.037 120.500 0.091 0.000 2.502 96 R HA 0.418 4.758 4.340 0.000 0.000 0.188 96 R C 1.013 177.365 176.300 0.087 0.000 1.063 96 R CA 0.448 56.608 56.100 0.101 0.000 1.174 96 R CB 0.027 30.439 30.300 0.187 0.000 1.531 96 R HN 0.060 nan 8.270 nan 0.000 0.525 97 A N -0.312 122.564 122.820 0.093 0.000 2.189 97 A HA 0.190 4.510 4.320 0.000 0.000 0.177 97 A C -0.218 177.386 177.584 0.034 0.000 1.745 97 A CA -0.056 52.013 52.037 0.054 0.000 1.284 97 A CB 0.568 19.596 19.000 0.046 0.000 1.508 97 A HN 0.287 nan 8.150 nan 0.000 0.440 98 K N 0.796 121.238 120.400 0.071 0.000 2.521 98 K HA 0.599 4.919 4.320 0.000 0.000 0.248 98 K C -0.611 176.001 176.600 0.020 0.000 0.978 98 K CA -0.220 56.049 56.287 -0.030 0.000 0.947 98 K CB 1.163 33.787 32.500 0.206 0.000 1.165 98 K HN 0.104 nan 8.250 nan 0.000 0.445 99 L N 3.844 124.975 121.223 -0.154 0.000 2.715 99 L HA 0.151 4.491 4.340 0.000 0.000 0.238 99 L C 0.415 177.113 176.870 -0.285 0.000 1.212 99 L CA 0.359 55.100 54.840 -0.166 0.000 1.017 99 L CB -1.180 40.683 42.059 -0.327 0.000 1.269 99 L HN 0.669 nan 8.230 nan 0.000 0.452 100 Y N -0.764 119.549 120.300 0.021 0.000 2.348 100 Y HA -0.365 4.185 4.550 0.000 0.000 0.285 100 Y C 2.315 178.227 175.900 0.020 0.000 1.173 100 Y CA 1.700 59.808 58.100 0.013 0.000 1.263 100 Y CB -1.149 37.352 38.460 0.069 0.000 0.974 100 Y HN 0.423 nan 8.280 nan 0.000 0.547 101 F N 0.521 120.572 119.950 0.168 0.000 2.161 101 F HA -0.225 4.302 4.527 0.000 0.000 0.300 101 F C 2.103 177.945 175.800 0.070 0.000 1.089 101 F CA 0.910 58.971 58.000 0.102 0.000 1.282 101 F CB -1.654 37.390 39.000 0.074 0.000 1.010 101 F HN 0.141 nan 8.300 nan 0.000 0.485 102 I N 0.147 120.411 120.570 -0.511 0.000 2.623 102 I HA -0.232 3.938 4.170 0.000 0.000 0.261 102 I C 2.126 178.195 176.117 -0.081 0.000 1.204 102 I CA 1.229 62.352 61.300 -0.296 0.000 1.444 102 I CB -0.618 37.137 38.000 -0.407 0.000 1.094 102 I HN 0.133 nan 8.210 nan 0.000 0.451 103 R N 1.301 121.786 120.500 -0.026 0.000 2.159 103 R HA -0.076 4.264 4.340 0.000 0.000 0.237 103 R C 1.744 178.068 176.300 0.040 0.000 1.131 103 R CA 1.637 57.750 56.100 0.022 0.000 0.982 103 R CB -0.494 29.846 30.300 0.066 0.000 0.868 103 R HN 0.600 nan 8.270 nan 0.000 0.453 104 N N -0.076 118.663 118.700 0.066 0.000 2.432 104 N HA 0.042 4.782 4.740 0.000 0.000 0.174 104 N C 1.768 177.317 175.510 0.064 0.000 1.037 104 N CA 0.570 53.662 53.050 0.071 0.000 0.892 104 N CB 0.265 38.808 38.487 0.094 0.000 1.049 104 N HN 0.148 nan 8.380 nan 0.000 0.442 105 L N 1.658 122.927 121.223 0.077 0.000 2.005 105 L HA -0.045 4.295 4.340 0.000 0.000 0.207 105 L C 0.649 177.539 176.870 0.034 0.000 1.072 105 L CA 0.586 55.467 54.840 0.068 0.000 0.744 105 L CB -0.885 41.233 42.059 0.097 0.000 0.895 105 L HN 0.105 nan 8.230 nan 0.000 0.433 106 S N 1.181 116.888 115.700 0.012 0.000 3.315 106 S HA -0.175 4.295 4.470 0.000 0.000 0.294 106 S C -0.317 174.283 174.600 0.001 0.000 0.856 106 S CA 0.685 58.883 58.200 -0.003 0.000 1.370 106 S CB -1.560 61.639 63.200 -0.001 0.000 1.080 106 S HN 0.788 nan 8.310 nan 0.000 0.483 107 D N 1.144 121.543 120.400 -0.001 0.000 5.224 107 D HA 0.060 4.700 4.640 0.000 0.000 0.369 107 D C 0.667 176.968 176.300 0.002 0.000 1.833 107 D CA 0.026 54.026 54.000 0.000 0.000 1.037 107 D CB -0.597 40.208 40.800 0.009 0.000 1.515 107 D HN 0.332 nan 8.370 nan 0.000 0.686 108 R N 0.631 121.136 120.500 0.008 0.000 2.075 108 R HA 0.073 4.413 4.340 0.000 0.000 0.226 108 R C 1.804 178.115 176.300 0.019 0.000 1.114 108 R CA 1.679 57.785 56.100 0.009 0.000 0.972 108 R CB -0.178 30.127 30.300 0.010 0.000 0.869 108 R HN 0.464 nan 8.270 nan 0.000 0.437 109 E N 0.787 121.004 120.200 0.029 0.000 2.169 109 E HA -0.250 4.100 4.350 0.000 0.000 0.202 109 E C 1.893 178.528 176.600 0.059 0.000 1.016 109 E CA 1.578 58.007 56.400 0.048 0.000 0.817 109 E CB -0.195 29.541 29.700 0.060 0.000 0.736 109 E HN 0.385 nan 8.360 nan 0.000 0.462 110 I N 1.066 121.660 120.570 0.039 0.000 2.127 110 I HA -0.270 3.900 4.170 0.000 0.000 0.241 110 I C 2.355 178.487 176.117 0.025 0.000 1.075 110 I CA 1.557 62.871 61.300 0.024 0.000 1.334 110 I CB -1.244 36.748 38.000 -0.014 0.000 1.040 110 I HN 0.108 nan 8.210 nan 0.000 0.405 111 R N 1.102 121.611 120.500 0.014 0.000 2.097 111 R HA -0.193 4.147 4.340 0.000 0.000 0.236 111 R C 2.372 178.686 176.300 0.023 0.000 1.135 111 R CA 2.066 58.173 56.100 0.012 0.000 0.934 111 R CB -0.571 29.732 30.300 0.005 0.000 0.846 111 R HN 0.499 nan 8.270 nan 0.000 0.431 112 R N 0.486 121.003 120.500 0.028 0.000 2.341 112 R HA -0.021 4.320 4.340 0.000 0.000 0.213 112 R C 1.391 177.718 176.300 0.046 0.000 1.082 112 R CA 1.059 57.178 56.100 0.031 0.000 1.017 112 R CB 0.043 30.360 30.300 0.028 0.000 0.860 112 R HN 0.011 nan 8.270 nan 0.000 0.473 113 K N 0.653 121.093 120.400 0.067 0.000 2.313 113 K HA 0.231 4.551 4.320 0.000 0.000 0.197 113 K C 0.653 177.313 176.600 0.099 0.000 1.061 113 K CA 0.450 56.800 56.287 0.105 0.000 0.980 113 K CB 0.565 33.178 32.500 0.188 0.000 0.888 113 K HN 0.199 nan 8.250 nan 0.000 0.502 114 L N 3.015 124.278 121.223 0.066 0.000 2.719 114 L HA 0.220 4.560 4.340 0.000 0.000 0.236 114 L C 0.680 177.567 176.870 0.028 0.000 1.221 114 L CA -0.485 54.383 54.840 0.046 0.000 1.048 114 L CB 0.523 42.594 42.059 0.020 0.000 1.364 114 L HN -0.059 nan 8.230 nan 0.000 0.447 115 R N 1.639 122.157 120.500 0.030 0.000 0.855 115 R HA 0.241 4.581 4.340 0.000 0.000 0.046 115 R C 0.435 176.743 176.300 0.014 0.000 0.423 115 R CA 0.395 56.507 56.100 0.020 0.000 2.157 115 R CB -0.229 30.084 30.300 0.020 0.000 0.469 115 R HN 0.416 nan 8.270 nan 0.000 0.801 116 A N 0.791 123.619 122.820 0.012 0.000 2.359 116 A HA 0.206 4.526 4.320 0.000 0.000 0.303 116 A C -0.984 176.607 177.584 0.011 0.000 1.066 116 A CA -0.604 51.438 52.037 0.009 0.000 0.730 116 A CB 1.183 20.186 19.000 0.005 0.000 1.211 116 A HN 0.410 nan 8.150 nan 0.000 0.439 117 D N 2.610 123.017 120.400 0.012 0.000 2.608 117 D HA 0.088 4.728 4.640 0.000 0.000 0.224 117 D C 1.437 177.743 176.300 0.010 0.000 1.123 117 D CA 0.019 54.026 54.000 0.013 0.000 1.030 117 D CB 0.037 40.846 40.800 0.016 0.000 1.093 117 D HN 0.593 nan 8.370 nan 0.000 0.497 118 R N 1.469 121.974 120.500 0.008 0.000 2.136 118 R HA -0.262 4.078 4.340 0.000 0.000 0.242 118 R C 2.008 178.312 176.300 0.006 0.000 1.131 118 R CA 1.763 57.866 56.100 0.006 0.000 0.937 118 R CB -0.164 30.139 30.300 0.005 0.000 0.863 118 R HN 0.290 nan 8.270 nan 0.000 0.435 119 K N 0.734 121.138 120.400 0.007 0.000 2.049 119 K HA -0.246 4.074 4.320 0.000 0.000 0.219 119 K C 2.177 178.782 176.600 0.008 0.000 1.056 119 K CA 2.035 58.327 56.287 0.007 0.000 0.946 119 K CB -0.098 32.407 32.500 0.008 0.000 0.723 119 K HN 0.134 nan 8.250 nan 0.000 0.453 120 R N 0.113 120.619 120.500 0.010 0.000 2.096 120 R HA -0.092 4.248 4.340 0.000 0.000 0.235 120 R C 2.364 178.670 176.300 0.011 0.000 1.127 120 R CA 1.764 57.872 56.100 0.012 0.000 0.968 120 R CB -0.346 29.964 30.300 0.017 0.000 0.861 120 R HN 0.391 nan 8.270 nan 0.000 0.440 121 I N 0.431 121.006 120.570 0.008 0.000 2.193 121 I HA -0.192 3.978 4.170 0.000 0.000 0.240 121 I C 1.502 177.621 176.117 0.003 0.000 1.084 121 I CA 1.092 62.395 61.300 0.005 0.000 1.365 121 I CB -0.532 37.469 38.000 0.002 0.000 1.064 121 I HN -0.046 nan 8.210 nan 0.000 0.410 122 D N 1.371 121.773 120.400 0.004 0.000 2.149 122 D HA -0.244 4.396 4.640 0.000 0.000 0.194 122 D C 2.296 178.598 176.300 0.003 0.000 1.001 122 D CA 1.656 55.658 54.000 0.003 0.000 0.849 122 D CB -0.306 40.496 40.800 0.003 0.000 0.939 122 D HN 0.605 nan 8.370 nan 0.000 0.449 123 Q N -0.109 119.694 119.800 0.005 0.000 2.311 123 Q HA -0.055 4.285 4.340 0.000 0.000 0.203 123 Q C 1.018 177.022 176.000 0.006 0.000 0.954 123 Q CA 0.809 56.616 55.803 0.006 0.000 0.885 123 Q CB 0.063 28.805 28.738 0.007 0.000 0.963 123 Q HN 0.206 nan 8.270 nan 0.000 0.471 124 D N 0.913 121.316 120.400 0.006 0.000 2.123 124 D HA -0.055 4.585 4.640 0.000 0.000 0.200 124 D C 1.993 178.294 176.300 0.001 0.000 0.976 124 D CA 0.715 54.718 54.000 0.005 0.000 0.831 124 D CB 0.182 40.985 40.800 0.004 0.000 0.974 124 D HN 0.156 nan 8.370 nan 0.000 0.469 125 R N 0.905 121.405 120.500 0.000 0.000 2.062 125 R HA 0.106 4.446 4.340 0.000 0.000 0.226 125 R C 1.822 178.122 176.300 -0.001 0.000 1.125 125 R CA 0.568 56.667 56.100 -0.002 0.000 0.966 125 R CB -0.909 29.390 30.300 -0.002 0.000 0.861 125 R HN 0.014 nan 8.270 nan 0.000 0.433 126 A N 0.677 123.498 122.820 0.001 0.000 2.236 126 A HA 0.242 4.562 4.320 0.000 0.000 0.214 126 A C 1.186 178.771 177.584 0.002 0.000 1.287 126 A CA 1.001 53.038 52.037 0.001 0.000 0.909 126 A CB -0.359 18.642 19.000 0.002 0.000 0.839 126 A HN 0.281 nan 8.150 nan 0.000 0.486 127 A N -0.345 122.476 122.820 0.002 0.000 2.609 127 A HA 0.423 4.743 4.320 0.000 0.000 0.286 127 A C 1.172 178.756 177.584 0.001 0.000 1.138 127 A CA 0.521 52.559 52.037 0.002 0.000 0.960 127 A CB 0.133 19.136 19.000 0.004 0.000 1.208 127 A HN 0.409 nan 8.150 nan 0.000 0.541 128 E N -0.110 120.089 120.200 -0.001 0.000 2.208 128 E HA -0.095 4.255 4.350 0.000 0.000 0.193 128 E C 0.974 177.573 176.600 -0.002 0.000 0.988 128 E CA 0.557 56.955 56.400 -0.002 0.000 0.828 128 E CB -0.628 29.070 29.700 -0.003 0.000 0.763 128 E HN 0.259 nan 8.360 nan 0.000 0.478 129 R N 1.281 121.780 120.500 -0.001 0.000 2.181 129 R HA -0.228 4.112 4.340 0.000 0.000 0.216 129 R C -0.463 175.836 176.300 -0.001 0.000 0.717 129 R CA 0.661 56.761 56.100 -0.001 0.000 0.506 129 R CB -1.878 28.422 30.300 0.000 0.000 1.447 129 R HN 0.377 nan 8.270 nan 0.000 0.546 130 A N 2.414 125.232 122.820 -0.002 0.000 2.965 130 A HA 0.615 4.935 4.320 0.000 0.000 0.304 130 A C 0.621 178.204 177.584 -0.002 0.000 1.214 130 A CA 0.086 52.122 52.037 -0.002 0.000 0.977 130 A CB 0.064 19.063 19.000 -0.003 0.000 1.127 130 A HN 0.850 nan 8.150 nan 0.000 0.572 131 A N 0.933 123.752 122.820 -0.002 0.000 2.513 131 A HA 0.308 4.628 4.320 0.000 0.000 0.274 131 A C 1.264 178.847 177.584 -0.002 0.000 1.115 131 A CA 0.290 52.327 52.037 -0.001 0.000 0.792 131 A CB -0.038 18.961 19.000 -0.001 0.000 1.053 131 A HN 0.635 nan 8.150 nan 0.000 0.515 132 K N 2.567 122.966 120.400 -0.002 0.000 2.015 132 K HA -0.202 4.118 4.320 0.000 0.000 0.220 132 K C 0.452 177.051 176.600 -0.002 0.000 1.055 132 K CA 1.722 58.008 56.287 -0.002 0.000 0.951 132 K CB -0.719 31.780 32.500 -0.002 0.000 0.725 132 K HN 0.710 nan 8.250 nan 0.000 0.449 133 E N 1.277 121.476 120.200 -0.001 0.000 2.900 133 E HA -0.070 4.280 4.350 0.000 0.000 0.259 133 E C -0.508 176.091 176.600 -0.001 0.000 0.918 133 E CA 0.592 56.991 56.400 -0.001 0.000 0.960 133 E CB 0.095 29.795 29.700 -0.001 0.000 0.908 133 E HN 0.140 nan 8.360 nan 0.000 0.511 134 E N 2.397 122.596 120.200 -0.001 0.000 2.173 134 E HA 0.479 4.829 4.350 0.000 0.000 0.249 134 E C -0.749 175.850 176.600 -0.001 0.000 0.923 134 E CA -0.001 56.398 56.400 -0.001 0.000 0.754 134 E CB 0.038 29.737 29.700 -0.002 0.000 1.177 134 E HN 0.533 nan 8.360 nan 0.000 0.430 135 A N 4.140 126.959 122.820 -0.001 0.000 2.869 135 A HA -0.251 4.069 4.320 0.000 0.000 0.280 135 A C 0.094 177.677 177.584 -0.001 0.000 1.458 135 A CA 1.328 53.365 52.037 -0.001 0.000 0.776 135 A CB -2.006 16.994 19.000 -0.001 0.000 1.028 135 A HN 0.551 nan 8.150 nan 0.000 0.547 136 Q N -0.838 118.962 119.800 -0.001 0.000 2.303 136 Q HA 0.701 5.041 4.340 0.000 0.000 0.267 136 Q C -0.707 175.292 176.000 -0.001 0.000 1.011 136 Q CA -0.505 55.297 55.803 -0.001 0.000 0.740 136 Q CB 1.010 29.748 28.738 -0.001 0.000 1.250 136 Q HN 0.537 nan 8.270 nan 0.000 0.458 137 K N 1.902 122.301 120.400 -0.001 0.000 2.499 137 K HA 0.954 5.274 4.320 0.000 0.000 0.277 137 K C -1.957 174.642 176.600 -0.000 0.000 1.025 137 K CA -0.345 55.942 56.287 -0.000 0.000 0.900 137 K CB 2.245 34.745 32.500 -0.000 0.000 1.494 137 K HN 0.676 nan 8.250 nan 0.000 0.442 138 A N 0.000 122.820 122.820 -0.000 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486