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 3kit_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 AKEEA 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 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N 1.766 120.469 118.700 0.004 0.000 0.965 2 N HA -0.218 4.522 4.740 0.000 0.000 0.154 2 N C -0.320 175.192 175.510 0.005 0.000 0.260 2 N CA 2.088 55.140 53.050 0.004 0.000 0.952 2 N CB -0.812 37.678 38.487 0.004 0.000 1.670 2 N HN 0.451 nan 8.380 nan 0.000 0.650 3 R N 2.203 122.707 120.500 0.006 0.000 2.710 3 R HA 0.037 4.378 4.340 0.000 0.000 0.301 3 R C 1.373 177.678 176.300 0.007 0.000 1.331 3 R CA 0.425 56.529 56.100 0.007 0.000 0.996 3 R CB -1.501 28.803 30.300 0.007 0.000 1.075 3 R HN 0.560 nan 8.270 nan 0.000 0.500 4 G N 1.700 110.504 108.800 0.007 0.000 2.479 4 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 4 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 4 G C 1.330 176.235 174.900 0.010 0.000 1.115 4 G CA 0.712 45.817 45.100 0.007 0.000 0.757 4 G HN 0.591 nan 8.290 nan 0.000 0.560 5 A N 0.448 123.274 122.820 0.010 0.000 1.854 5 A HA 0.201 4.521 4.320 0.000 0.000 0.214 5 A C 2.315 179.908 177.584 0.015 0.000 1.192 5 A CA 1.105 53.150 52.037 0.013 0.000 0.611 5 A CB -0.496 18.511 19.000 0.012 0.000 0.832 5 A HN 0.330 nan 8.150 nan 0.000 0.442 6 L N -0.114 121.117 121.223 0.013 0.000 2.131 6 L HA -0.136 4.205 4.340 0.000 0.000 0.210 6 L C 2.296 179.174 176.870 0.013 0.000 1.092 6 L CA 1.002 55.850 54.840 0.013 0.000 0.759 6 L CB -0.260 41.805 42.059 0.010 0.000 0.903 6 L HN 0.435 nan 8.230 nan 0.000 0.435 7 I N -0.401 120.176 120.570 0.012 0.000 2.226 7 I HA -0.345 3.825 4.170 0.000 0.000 0.245 7 I C 2.438 178.565 176.117 0.016 0.000 1.100 7 I CA 1.386 62.694 61.300 0.013 0.000 1.374 7 I CB -0.347 37.660 38.000 0.011 0.000 1.057 7 I HN 0.226 nan 8.210 nan 0.000 0.413 8 K N 0.774 121.185 120.400 0.018 0.000 2.097 8 K HA -0.094 4.226 4.320 0.000 0.000 0.205 8 K C 2.136 178.754 176.600 0.030 0.000 1.050 8 K CA 1.095 57.397 56.287 0.025 0.000 0.938 8 K CB -0.125 32.391 32.500 0.026 0.000 0.718 8 K HN 0.282 nan 8.250 nan 0.000 0.442 9 L N 0.687 121.926 121.223 0.027 0.000 2.127 9 L HA -0.216 4.124 4.340 0.000 0.000 0.211 9 L C 2.256 179.132 176.870 0.009 0.000 1.089 9 L CA 0.817 55.672 54.840 0.025 0.000 0.757 9 L CB -0.422 41.650 42.059 0.022 0.000 0.899 9 L HN 0.025 nan 8.230 nan 0.000 0.434 10 V N -0.284 119.637 119.914 0.012 0.000 2.237 10 V HA -0.279 3.841 4.120 0.000 0.000 0.245 10 V C 2.387 178.491 176.094 0.016 0.000 1.046 10 V CA 1.840 64.145 62.300 0.010 0.000 1.007 10 V CB -0.406 31.424 31.823 0.012 0.000 0.638 10 V HN 0.385 nan 8.190 nan 0.000 0.445 11 E N 0.647 120.863 120.200 0.026 0.000 2.136 11 E HA -0.180 4.170 4.350 0.000 0.000 0.202 11 E C 1.545 178.168 176.600 0.039 0.000 1.019 11 E CA 1.320 57.750 56.400 0.050 0.000 0.819 11 E CB -0.510 29.210 29.700 0.033 0.000 0.739 11 E HN 0.483 nan 8.360 nan 0.000 0.458 12 S N 1.475 117.142 115.700 -0.054 0.000 3.944 12 S HA 0.042 4.512 4.470 0.000 0.000 0.215 12 S C 0.353 174.853 174.600 -0.165 0.000 1.220 12 S CA 0.063 58.102 58.200 -0.269 0.000 0.950 12 S CB -0.195 62.874 63.200 -0.218 0.000 1.615 12 S HN 0.116 nan 8.310 nan 0.000 0.466 13 R N 1.456 121.996 120.500 0.066 0.000 2.700 13 R HA 0.165 4.505 4.340 0.000 0.000 0.377 13 R C -0.836 175.459 176.300 -0.009 0.000 1.130 13 R CA -0.042 56.065 56.100 0.011 0.000 1.055 13 R CB -0.037 30.246 30.300 -0.028 0.000 1.387 13 R HN 0.474 nan 8.270 nan 0.000 0.580 14 Y N -0.134 119.972 120.300 -0.324 0.000 2.713 14 Y HA 0.147 4.697 4.550 0.000 0.000 0.269 14 Y C 0.834 176.650 175.900 -0.140 0.000 1.106 14 Y CA -1.480 56.492 58.100 -0.212 0.000 1.174 14 Y CB 0.213 38.543 38.460 -0.216 0.000 1.186 14 Y HN -0.189 nan 8.280 nan 0.000 0.555 15 V N -1.063 118.866 119.914 0.025 0.000 2.834 15 V HA 0.591 4.711 4.120 0.000 0.000 0.301 15 V C 0.323 176.520 176.094 0.173 0.000 1.066 15 V CA -0.974 61.444 62.300 0.196 0.000 1.052 15 V CB 1.377 33.264 31.823 0.107 0.000 1.021 15 V HN 0.072 nan 8.190 nan 0.000 0.480 16 R N 1.766 122.343 120.500 0.128 0.000 2.608 16 R HA 0.683 5.023 4.340 0.000 0.000 0.255 16 R C 0.143 176.435 176.300 -0.012 0.000 1.086 16 R CA 0.112 56.191 56.100 -0.035 0.000 1.125 16 R CB 1.265 31.424 30.300 -0.234 0.000 1.193 16 R HN 1.017 nan 8.270 nan 0.000 0.553 17 T N 0.093 114.633 114.554 -0.024 0.000 4.998 17 T HA 0.095 4.445 4.350 0.000 0.000 0.217 17 T C -0.991 173.701 174.700 -0.014 0.000 0.911 17 T CA -0.211 61.882 62.100 -0.012 0.000 1.115 17 T CB -0.614 68.255 68.868 0.001 0.000 0.734 17 T HN 0.739 nan 8.240 nan 0.000 0.457 18 D N 0.658 121.045 120.400 -0.021 0.000 2.412 18 D HA 0.120 4.760 4.640 0.000 0.000 0.326 18 D C 0.299 176.594 176.300 -0.009 0.000 1.209 18 D CA -0.241 53.752 54.000 -0.012 0.000 0.876 18 D CB -0.004 40.791 40.800 -0.008 0.000 1.344 18 D HN 0.447 nan 8.370 nan 0.000 0.503 19 L N 2.080 123.295 121.223 -0.014 0.000 2.305 19 L HA 0.458 4.798 4.340 0.000 0.000 0.281 19 L C -2.031 174.854 176.870 0.026 0.000 1.085 19 L CA -1.653 53.191 54.840 0.007 0.000 0.813 19 L CB 0.397 42.462 42.059 0.010 0.000 1.157 19 L HN -0.345 nan 8.230 nan 0.000 0.436 20 P HA -0.043 nan 4.420 nan 0.000 0.269 20 P C -0.714 176.647 177.300 0.102 0.000 1.205 20 P CA -0.082 63.058 63.100 0.066 0.000 0.780 20 P CB 0.486 32.226 31.700 0.067 0.000 0.858 21 E N 0.989 121.216 120.200 0.044 0.000 2.146 21 E HA 0.428 4.778 4.350 0.000 0.000 0.282 21 E C -0.952 175.661 176.600 0.022 0.000 0.989 21 E CA -0.518 55.850 56.400 -0.052 0.000 0.799 21 E CB 0.107 29.763 29.700 -0.074 0.000 1.088 21 E HN 0.311 nan 8.360 nan 0.000 0.397 22 F N 2.182 122.067 119.950 -0.109 0.000 2.640 22 F HA 0.715 5.242 4.527 0.000 0.000 0.324 22 F C -0.850 174.901 175.800 -0.081 0.000 1.077 22 F CA -1.203 56.741 58.000 -0.094 0.000 0.965 22 F CB 1.171 40.097 39.000 -0.122 0.000 1.351 22 F HN 0.313 nan 8.300 nan 0.000 0.487 23 R N -0.416 120.171 120.500 0.145 0.000 2.680 23 R HA 0.431 4.771 4.340 0.000 0.000 0.269 23 R C -3.239 173.146 176.300 0.141 0.000 1.026 23 R CA -1.985 54.153 56.100 0.064 0.000 0.889 23 R CB 0.894 31.186 30.300 -0.013 0.000 1.241 23 R HN 0.347 nan 8.270 nan 0.000 0.463 24 P HA -0.188 nan 4.420 nan 0.000 0.041 24 P C -0.055 177.284 177.300 0.066 0.000 0.590 24 P CA 1.784 64.933 63.100 0.082 0.000 1.019 24 P CB -0.492 31.234 31.700 0.042 0.000 1.776 25 G N 0.019 108.866 108.800 0.079 0.000 2.570 25 G HA2 0.147 4.107 3.960 0.000 0.000 0.213 25 G HA3 0.147 4.107 3.960 0.000 0.000 0.213 25 G C -0.201 174.718 174.900 0.032 0.000 1.391 25 G CA 0.260 45.391 45.100 0.052 0.000 0.533 25 G HN 0.381 nan 8.290 nan 0.000 1.072 26 D N -0.299 120.119 120.400 0.031 0.000 3.396 26 D HA 0.002 4.642 4.640 0.000 0.000 0.127 26 D C 0.514 176.790 176.300 -0.041 0.000 0.908 26 D CA 0.568 54.566 54.000 -0.004 0.000 1.954 26 D CB -0.424 40.370 40.800 -0.010 0.000 0.697 26 D HN 0.183 nan 8.370 nan 0.000 0.886 27 T N -0.064 114.433 114.554 -0.096 0.000 4.971 27 T HA 0.493 4.843 4.350 0.000 0.000 0.217 27 T C 0.216 174.839 174.700 -0.128 0.000 0.770 27 T CA 1.355 63.338 62.100 -0.195 0.000 2.187 27 T CB 0.118 68.694 68.868 -0.486 0.000 1.552 27 T HN 0.738 nan 8.240 nan 0.000 0.277 28 V N 1.117 120.954 119.914 -0.129 0.000 2.799 28 V HA 0.230 4.350 4.120 0.000 0.000 0.408 28 V C -0.851 175.188 176.094 -0.093 0.000 0.682 28 V CA -0.381 61.871 62.300 -0.080 0.000 1.935 28 V CB -0.357 31.416 31.823 -0.085 0.000 2.446 28 V HN 1.023 nan 8.190 nan 0.000 0.480 29 R N 2.747 123.198 120.500 -0.082 0.000 2.725 29 R HA 0.680 5.020 4.340 0.000 0.000 0.254 29 R C -0.245 175.979 176.300 -0.127 0.000 1.076 29 R CA 0.167 56.206 56.100 -0.100 0.000 0.940 29 R CB 1.794 32.024 30.300 -0.117 0.000 1.260 29 R HN 1.924 nan 8.270 nan 0.000 0.466 30 V N 1.215 121.078 119.914 -0.086 0.000 2.968 30 V HA -0.079 4.041 4.120 0.000 0.000 0.200 30 V C 0.333 176.332 176.094 -0.158 0.000 2.189 30 V CA 1.229 63.476 62.300 -0.087 0.000 1.874 30 V CB -0.335 31.459 31.823 -0.048 0.000 0.973 30 V HN 1.070 nan 8.190 nan 0.000 0.521 31 S N 2.551 118.114 115.700 -0.229 0.000 4.225 31 S HA 0.832 5.303 4.470 0.000 0.000 0.215 31 S C 0.329 174.620 174.600 -0.515 0.000 1.051 31 S CA 0.107 57.899 58.200 -0.680 0.000 1.729 31 S CB 1.123 63.889 63.200 -0.723 0.000 0.892 31 S HN 1.881 nan 8.310 nan 0.000 0.720 32 Y N -2.475 117.873 120.300 0.079 0.000 2.749 32 Y HA 0.447 4.997 4.550 0.000 0.000 0.314 32 Y C -0.438 175.497 175.900 0.059 0.000 0.910 32 Y CA -1.024 57.115 58.100 0.065 0.000 1.004 32 Y CB -0.952 37.551 38.460 0.073 0.000 1.436 32 Y HN 0.229 nan 8.280 nan 0.000 0.576 33 K N 2.711 123.141 120.400 0.050 0.000 2.371 33 K HA -0.096 4.224 4.320 0.000 0.000 0.242 33 K C 0.055 176.725 176.600 0.116 0.000 1.060 33 K CA 0.613 56.959 56.287 0.099 0.000 1.136 33 K CB 0.229 32.733 32.500 0.007 0.000 0.721 33 K HN 0.241 nan 8.250 nan 0.000 0.481 34 V N 3.508 123.497 119.914 0.124 0.000 2.997 34 V HA 0.570 4.690 4.120 0.000 0.000 0.311 34 V C 0.457 176.587 176.094 0.060 0.000 1.066 34 V CA -0.126 62.226 62.300 0.087 0.000 1.039 34 V CB 1.538 33.410 31.823 0.082 0.000 1.081 34 V HN 0.935 nan 8.190 nan 0.000 0.467 35 K N 1.619 122.047 120.400 0.046 0.000 4.523 35 K HA 0.117 4.437 4.320 0.000 0.000 0.573 35 K C -0.287 176.331 176.600 0.029 0.000 1.077 35 K CA -0.120 56.188 56.287 0.035 0.000 0.940 35 K CB 0.090 32.609 32.500 0.033 0.000 1.511 35 K HN 0.564 nan 8.250 nan 0.000 0.663 36 E N -0.229 119.985 120.200 0.023 0.000 2.694 36 E HA -0.188 4.162 4.350 0.000 0.000 0.272 36 E C 0.551 177.162 176.600 0.020 0.000 1.040 36 E CA 1.232 57.644 56.400 0.020 0.000 0.809 36 E CB -1.873 27.839 29.700 0.020 0.000 1.389 36 E HN 1.640 nan 8.360 nan 0.000 0.413 37 G N 0.672 109.484 108.800 0.020 0.000 2.390 37 G HA2 -0.362 3.599 3.960 0.000 0.000 0.299 37 G HA3 -0.362 3.599 3.960 0.000 0.000 0.299 37 G C -0.009 174.903 174.900 0.021 0.000 1.002 37 G CA 1.372 46.484 45.100 0.019 0.000 0.979 37 G HN 0.935 nan 8.290 nan 0.000 0.513 38 N N -2.708 116.007 118.700 0.026 0.000 3.506 38 N HA 0.610 5.350 4.740 0.000 0.000 0.331 38 N C 0.673 176.205 175.510 0.037 0.000 1.631 38 N CA -1.052 52.015 53.050 0.028 0.000 0.786 38 N CB 0.574 39.077 38.487 0.027 0.000 2.023 38 N HN 0.066 nan 8.380 nan 0.000 0.621 39 R N -0.566 119.959 120.500 0.041 0.000 2.541 39 R HA 0.191 4.531 4.340 0.000 0.000 0.332 39 R C 0.350 176.688 176.300 0.063 0.000 0.951 39 R CA -0.045 56.087 56.100 0.054 0.000 1.136 39 R CB 0.623 30.953 30.300 0.049 0.000 1.449 39 R HN 0.699 nan 8.270 nan 0.000 0.531 40 T N -0.628 113.957 114.554 0.051 0.000 2.753 40 T HA 0.312 4.662 4.350 0.000 0.000 0.309 40 T C 0.276 175.006 174.700 0.050 0.000 1.043 40 T CA -0.557 61.573 62.100 0.049 0.000 0.964 40 T CB 0.858 69.748 68.868 0.036 0.000 1.206 40 T HN 0.086 nan 8.240 nan 0.000 0.528 41 R N 0.147 120.671 120.500 0.041 0.000 1.144 41 R HA -0.115 4.225 4.340 0.000 0.000 0.425 41 R C -1.020 175.296 176.300 0.027 0.000 1.320 41 R CA 0.269 56.387 56.100 0.030 0.000 0.888 41 R CB -1.561 28.755 30.300 0.028 0.000 2.911 41 R HN 0.961 nan 8.270 nan 0.000 0.510 42 I N 0.894 121.471 120.570 0.012 0.000 2.362 42 I HA 0.457 4.627 4.170 0.000 0.000 0.289 42 I C 0.335 176.435 176.117 -0.028 0.000 0.994 42 I CA -0.818 60.477 61.300 -0.009 0.000 1.158 42 I CB 1.867 39.870 38.000 0.005 0.000 1.315 42 I HN 0.460 nan 8.210 nan 0.000 0.451 43 Q N 4.530 124.293 119.800 -0.061 0.000 2.235 43 Q HA 0.381 4.721 4.340 0.000 0.000 0.256 43 Q C -1.425 174.551 176.000 -0.041 0.000 0.951 43 Q CA -0.578 55.202 55.803 -0.039 0.000 0.890 43 Q CB 2.023 30.744 28.738 -0.029 0.000 1.279 43 Q HN 0.740 nan 8.270 nan 0.000 0.444 44 D N 2.259 122.653 120.400 -0.011 0.000 2.217 44 D HA 0.289 4.929 4.640 0.000 0.000 0.243 44 D C -1.534 174.792 176.300 0.044 0.000 1.054 44 D CA -0.220 53.776 54.000 -0.007 0.000 0.838 44 D CB 0.975 41.754 40.800 -0.036 0.000 1.162 44 D HN 0.316 nan 8.370 nan 0.000 0.472 45 F N 1.970 121.876 119.950 -0.074 0.000 2.361 45 F HA 0.252 4.779 4.527 0.000 0.000 0.364 45 F C -0.126 175.648 175.800 -0.045 0.000 1.117 45 F CA -0.861 57.126 58.000 -0.021 0.000 1.071 45 F CB 1.183 40.232 39.000 0.082 0.000 1.188 45 F HN 0.227 nan 8.300 nan 0.000 0.464 46 E N 4.886 124.844 120.200 -0.403 0.000 2.070 46 E HA 0.609 4.959 4.350 0.000 0.000 0.261 46 E C -0.417 176.017 176.600 -0.275 0.000 0.926 46 E CA -0.365 55.885 56.400 -0.251 0.000 0.760 46 E CB 0.473 30.053 29.700 -0.200 0.000 1.133 46 E HN 0.823 nan 8.360 nan 0.000 0.420 47 G N 2.867 111.600 108.800 -0.113 0.000 2.749 47 G HA2 0.446 4.406 3.960 0.000 0.000 0.300 47 G HA3 0.446 4.406 3.960 0.000 0.000 0.300 47 G C -1.251 173.654 174.900 0.009 0.000 1.352 47 G CA -0.893 44.175 45.100 -0.054 0.000 0.789 47 G HN 0.361 nan 8.290 nan 0.000 0.509 48 I N 0.432 121.014 120.570 0.021 0.000 2.396 48 I HA 0.340 4.510 4.170 0.000 0.000 0.292 48 I C 0.614 176.769 176.117 0.064 0.000 0.999 48 I CA -0.655 60.656 61.300 0.018 0.000 1.310 48 I CB 1.794 39.786 38.000 -0.014 0.000 1.404 48 I HN 0.193 nan 8.210 nan 0.000 0.496 49 V N 7.637 127.597 119.914 0.076 0.000 2.387 49 V HA 0.129 4.249 4.120 0.000 0.000 0.260 49 V C 0.952 177.092 176.094 0.077 0.000 1.054 49 V CA 0.208 62.598 62.300 0.149 0.000 0.967 49 V CB 0.185 32.147 31.823 0.232 0.000 1.036 49 V HN 0.688 nan 8.190 nan 0.000 0.481 50 I N 6.191 126.782 120.570 0.036 0.000 2.617 50 I HA 0.209 4.379 4.170 0.000 0.000 0.256 50 I C 1.142 177.160 176.117 -0.165 0.000 1.167 50 I CA 0.981 62.224 61.300 -0.095 0.000 1.469 50 I CB -0.291 37.644 38.000 -0.108 0.000 1.098 50 I HN 0.837 nan 8.210 nan 0.000 0.436 51 R N 0.160 120.636 120.500 -0.041 0.000 2.739 51 R HA 0.324 4.664 4.340 0.000 0.000 0.266 51 R C -2.243 174.124 176.300 0.111 0.000 1.044 51 R CA -0.543 55.527 56.100 -0.050 0.000 0.885 51 R CB 0.501 30.660 30.300 -0.235 0.000 1.260 51 R HN -0.019 nan 8.270 nan 0.000 0.477 52 I N 4.078 124.706 120.570 0.096 0.000 2.500 52 I HA 0.398 4.568 4.170 0.000 0.000 0.286 52 I C -0.249 175.915 176.117 0.079 0.000 1.063 52 I CA -0.972 60.412 61.300 0.140 0.000 1.062 52 I CB 2.032 40.085 38.000 0.089 0.000 1.223 52 I HN 0.562 nan 8.210 nan 0.000 0.435 53 R N 5.602 126.156 120.500 0.090 0.000 2.294 53 R HA 0.733 5.073 4.340 0.000 0.000 0.319 53 R C -0.871 175.458 176.300 0.049 0.000 0.984 53 R CA -0.846 55.290 56.100 0.060 0.000 0.861 53 R CB 1.458 31.792 30.300 0.057 0.000 1.104 53 R HN 0.536 nan 8.270 nan 0.000 0.451 54 R N 1.789 122.306 120.500 0.029 0.000 2.540 54 R HA 0.268 4.608 4.340 0.000 0.000 0.287 54 R C -0.386 175.920 176.300 0.010 0.000 0.980 54 R CA -0.845 55.267 56.100 0.020 0.000 0.966 54 R CB 1.148 31.454 30.300 0.009 0.000 1.106 54 R HN 0.723 nan 8.270 nan 0.000 0.480 55 N N 0.116 118.820 118.700 0.006 0.000 2.570 55 N HA 0.125 4.865 4.740 0.000 0.000 0.261 55 N C 0.195 175.713 175.510 0.015 0.000 1.540 55 N CA 0.767 53.815 53.050 -0.003 0.000 0.959 55 N CB 0.795 39.261 38.487 -0.035 0.000 1.449 55 N HN 0.845 nan 8.380 nan 0.000 0.519 56 G N 1.312 110.136 108.800 0.041 0.000 3.024 56 G HA2 -0.411 3.549 3.960 0.000 0.000 0.339 56 G HA3 -0.411 3.549 3.960 0.000 0.000 0.339 56 G C 0.468 175.446 174.900 0.131 0.000 1.200 56 G CA 0.707 45.855 45.100 0.080 0.000 0.968 56 G HN 0.438 nan 8.290 nan 0.000 0.593 57 F N 3.422 123.331 119.950 -0.069 0.000 2.173 57 F HA 0.322 4.849 4.527 0.000 0.000 0.280 57 F C 1.736 177.417 175.800 -0.199 0.000 1.175 57 F CA 0.348 58.234 58.000 -0.190 0.000 1.166 57 F CB 0.074 38.975 39.000 -0.165 0.000 1.589 57 F HN 0.893 nan 8.300 nan 0.000 0.513 58 N N 1.345 119.305 118.700 -1.233 0.000 2.828 58 N HA -0.264 4.476 4.740 0.000 0.000 0.277 58 N C -0.839 174.484 175.510 -0.311 0.000 0.971 58 N CA 0.294 52.828 53.050 -0.861 0.000 0.861 58 N CB -1.563 36.371 38.487 -0.922 0.000 0.925 58 N HN 0.649 nan 8.380 nan 0.000 0.585 59 T N -1.472 113.005 114.554 -0.128 0.000 2.888 59 T HA 0.593 4.943 4.350 0.000 0.000 0.284 59 T C 0.167 174.930 174.700 0.106 0.000 1.017 59 T CA -0.080 62.023 62.100 0.004 0.000 1.022 59 T CB 2.230 71.129 68.868 0.052 0.000 1.013 59 T HN 0.373 nan 8.240 nan 0.000 0.465 60 T N 0.602 115.238 114.554 0.137 0.000 2.916 60 T HA 0.807 5.157 4.350 0.000 0.000 0.292 60 T C -0.658 174.256 174.700 0.357 0.000 1.064 60 T CA -1.039 61.205 62.100 0.240 0.000 1.011 60 T CB 1.392 70.302 68.868 0.069 0.000 1.152 60 T HN 0.891 nan 8.240 nan 0.000 0.510 61 F N -0.927 119.133 119.950 0.183 0.000 2.603 61 F HA 0.837 5.364 4.527 0.000 0.000 0.317 61 F C -0.474 175.439 175.800 0.189 0.000 1.066 61 F CA -1.140 56.988 58.000 0.213 0.000 0.941 61 F CB 1.858 41.090 39.000 0.387 0.000 1.291 61 F HN 0.804 nan 8.300 nan 0.000 0.472 62 T N 0.030 114.675 114.554 0.152 0.000 2.824 62 T HA 0.734 5.084 4.350 0.000 0.000 0.282 62 T C -1.151 173.624 174.700 0.124 0.000 0.993 62 T CA -0.778 61.329 62.100 0.011 0.000 0.967 62 T CB 1.453 70.314 68.868 -0.011 0.000 0.960 62 T HN 0.659 nan 8.240 nan 0.000 0.441 63 V N 2.832 122.826 119.914 0.132 0.000 2.459 63 V HA 0.650 4.770 4.120 0.000 0.000 0.295 63 V C 0.150 176.423 176.094 0.297 0.000 1.029 63 V CA -1.015 61.448 62.300 0.272 0.000 0.874 63 V CB 1.575 33.684 31.823 0.476 0.000 0.985 63 V HN 0.970 nan 8.190 nan 0.000 0.438 64 R N 3.459 124.083 120.500 0.205 0.000 2.393 64 R HA 0.727 5.067 4.340 0.000 0.000 0.310 64 R C -0.725 175.639 176.300 0.108 0.000 0.968 64 R CA -0.524 55.671 56.100 0.157 0.000 0.867 64 R CB 1.351 31.686 30.300 0.059 0.000 1.124 64 R HN 0.724 nan 8.270 nan 0.000 0.450 65 K N 2.086 122.538 120.400 0.088 0.000 2.495 65 K HA 0.473 4.793 4.320 0.000 0.000 0.268 65 K C -1.806 174.772 176.600 -0.038 0.000 1.008 65 K CA -0.747 55.504 56.287 -0.061 0.000 0.882 65 K CB 2.085 34.402 32.500 -0.304 0.000 1.443 65 K HN 0.279 nan 8.250 nan 0.000 0.447 66 V N 2.094 121.957 119.914 -0.085 0.000 2.276 66 V HA 0.373 4.493 4.120 0.000 0.000 0.268 66 V C -0.781 175.249 176.094 -0.106 0.000 1.032 66 V CA -0.851 61.413 62.300 -0.060 0.000 0.810 66 V CB 0.896 32.688 31.823 -0.052 0.000 1.060 66 V HN 0.682 nan 8.190 nan 0.000 0.446 67 S N 3.624 119.277 115.700 -0.078 0.000 2.448 67 S HA 0.578 5.048 4.470 0.000 0.000 0.279 67 S C 0.166 174.761 174.600 -0.010 0.000 1.195 67 S CA -0.193 57.934 58.200 -0.123 0.000 1.051 67 S CB 0.054 63.249 63.200 -0.009 0.000 0.948 67 S HN 0.661 nan 8.310 nan 0.000 0.493 68 Y N 1.548 121.834 120.300 -0.024 0.000 2.850 68 Y HA -0.427 4.123 4.550 0.000 0.000 0.469 68 Y C 2.066 177.960 175.900 -0.010 0.000 1.165 68 Y CA 1.560 59.651 58.100 -0.015 0.000 2.638 68 Y CB -1.647 36.807 38.460 -0.010 0.000 1.196 68 Y HN 0.636 nan 8.280 nan 0.000 0.625 69 G N -0.033 108.888 108.800 0.200 0.000 2.394 69 G HA2 0.164 4.124 3.960 0.000 0.000 0.214 69 G HA3 0.164 4.124 3.960 0.000 0.000 0.214 69 G C 0.418 175.357 174.900 0.066 0.000 1.176 69 G CA 1.091 46.250 45.100 0.098 0.000 0.786 69 G HN 0.404 nan 8.290 nan 0.000 0.533 70 V N 0.510 120.469 119.914 0.075 0.000 3.264 70 V HA 0.574 4.694 4.120 0.000 0.000 0.304 70 V C 0.983 177.104 176.094 0.045 0.000 1.086 70 V CA -0.075 62.259 62.300 0.056 0.000 1.090 70 V CB 1.219 33.079 31.823 0.063 0.000 1.112 70 V HN 0.302 nan 8.190 nan 0.000 0.472 71 G N 0.482 109.307 108.800 0.042 0.000 2.416 71 G HA2 0.615 4.575 3.960 0.000 0.000 0.329 71 G HA3 0.615 4.575 3.960 0.000 0.000 0.329 71 G C -1.257 173.682 174.900 0.065 0.000 1.173 71 G CA -0.367 44.756 45.100 0.039 0.000 0.929 71 G HN 0.541 nan 8.290 nan 0.000 0.475 72 V N 1.306 121.280 119.914 0.099 0.000 2.823 72 V HA 0.558 4.678 4.120 0.000 0.000 0.312 72 V C -0.384 175.838 176.094 0.214 0.000 1.072 72 V CA -0.848 61.548 62.300 0.161 0.000 0.937 72 V CB 2.118 34.089 31.823 0.246 0.000 1.013 72 V HN 0.824 nan 8.190 nan 0.000 0.430 73 E N 2.734 123.003 120.200 0.116 0.000 2.266 73 E HA 0.645 4.995 4.350 0.000 0.000 0.268 73 E C -1.209 175.294 176.600 -0.162 0.000 0.879 73 E CA -1.004 55.422 56.400 0.043 0.000 0.762 73 E CB 2.485 32.194 29.700 0.016 0.000 1.199 73 E HN 0.365 nan 8.360 nan 0.000 0.422 74 R N 2.242 122.536 120.500 -0.344 0.000 2.575 74 R HA 0.519 4.859 4.340 0.000 0.000 0.293 74 R C -0.811 175.044 176.300 -0.742 0.000 0.983 74 R CA -0.646 54.998 56.100 -0.760 0.000 0.887 74 R CB 1.423 30.887 30.300 -1.393 0.000 1.184 74 R HN 0.564 nan 8.270 nan 0.000 0.445 75 I N 4.021 124.129 120.570 -0.769 0.000 2.328 75 I HA 0.356 4.526 4.170 0.000 0.000 0.287 75 I C -0.563 175.099 176.117 -0.759 0.000 1.012 75 I CA -0.501 60.452 61.300 -0.578 0.000 1.195 75 I CB 0.648 38.462 38.000 -0.309 0.000 1.350 75 I HN 0.278 nan 8.210 nan 0.000 0.464 76 F N 6.950 126.566 119.950 -0.557 0.000 2.469 76 F HA 0.403 4.930 4.527 0.000 0.000 0.332 76 F C -1.655 174.005 175.800 -0.235 0.000 1.103 76 F CA -2.022 55.692 58.000 -0.477 0.000 0.979 76 F CB 1.216 39.761 39.000 -0.757 0.000 1.137 76 F HN 0.270 nan 8.300 nan 0.000 0.463 77 P HA -0.071 nan 4.420 nan 0.000 0.222 77 P C 0.985 178.564 177.300 0.465 0.000 1.147 77 P CA 1.148 64.368 63.100 0.199 0.000 0.790 77 P CB 0.436 32.197 31.700 0.102 0.000 0.780 78 L N -4.403 117.220 121.223 0.667 0.000 4.885 78 L HA -0.223 4.117 4.340 0.000 0.000 0.404 78 L C -0.957 176.139 176.870 0.377 0.000 0.970 78 L CA 0.600 55.848 54.840 0.681 0.000 1.426 78 L CB -1.317 41.121 42.059 0.631 0.000 1.934 78 L HN 0.259 nan 8.230 nan 0.000 0.613 79 H N -2.406 116.825 119.070 0.268 0.000 3.012 79 H HA 0.623 5.179 4.556 0.000 0.000 0.367 79 H C 0.472 175.901 175.328 0.170 0.000 1.211 79 H CA 0.317 56.509 56.048 0.240 0.000 1.139 79 H CB 1.794 31.771 29.762 0.359 0.000 1.838 79 H HN 0.056 nan 8.280 nan 0.000 0.550 80 S N 0.799 116.647 115.700 0.246 0.000 3.467 80 S HA -0.185 4.285 4.470 0.000 0.000 0.248 80 S C -1.238 173.405 174.600 0.071 0.000 1.578 80 S CA 1.439 59.730 58.200 0.151 0.000 3.513 80 S CB -1.954 61.338 63.200 0.153 0.000 0.732 80 S HN 0.682 nan 8.310 nan 0.000 0.470 81 P HA 0.371 nan 4.420 nan 0.000 0.251 81 P C -0.470 176.997 177.300 0.278 0.000 1.223 81 P CA 0.096 63.174 63.100 -0.036 0.000 0.796 81 P CB -0.072 31.304 31.700 -0.540 0.000 1.068 82 L N 0.801 122.191 121.223 0.278 0.000 2.418 82 L HA 0.104 4.444 4.340 0.000 0.000 0.274 82 L C 1.844 178.812 176.870 0.162 0.000 1.135 82 L CA 0.252 55.270 54.840 0.296 0.000 0.870 82 L CB -0.726 41.448 42.059 0.193 0.000 1.154 82 L HN -0.023 nan 8.230 nan 0.000 0.462 83 I N 0.534 121.183 120.570 0.131 0.000 2.333 83 I HA -0.031 4.140 4.170 0.000 0.000 0.246 83 I C 0.814 176.956 176.117 0.043 0.000 1.106 83 I CA 0.624 61.971 61.300 0.078 0.000 1.411 83 I CB -0.098 37.939 38.000 0.062 0.000 1.082 83 I HN 0.777 nan 8.210 nan 0.000 0.420 84 Q N 0.545 120.360 119.800 0.025 0.000 2.683 84 Q HA 0.536 4.876 4.340 0.000 0.000 0.302 84 Q C -0.786 175.203 176.000 -0.019 0.000 1.042 84 Q CA -1.063 54.742 55.803 0.003 0.000 0.773 84 Q CB 1.863 30.598 28.738 -0.006 0.000 1.508 84 Q HN 0.085 nan 8.270 nan 0.000 0.459 85 K N -0.002 120.378 120.400 -0.034 0.000 2.603 85 K HA 0.332 4.652 4.320 0.000 0.000 0.195 85 K C -0.064 176.483 176.600 -0.089 0.000 1.213 85 K CA -0.221 56.021 56.287 -0.075 0.000 1.084 85 K CB 1.065 33.522 32.500 -0.072 0.000 0.981 85 K HN 0.632 nan 8.250 nan 0.000 0.577 86 I N 3.983 124.520 120.570 -0.055 0.000 3.153 86 I HA -0.237 3.933 4.170 0.000 0.000 0.330 86 I C -0.368 175.705 176.117 -0.073 0.000 1.198 86 I CA 0.941 62.212 61.300 -0.048 0.000 1.475 86 I CB 0.333 38.312 38.000 -0.036 0.000 1.295 86 I HN 0.269 nan 8.210 nan 0.000 0.540 87 D N 6.888 127.250 120.400 -0.063 0.000 2.248 87 D HA 0.256 4.896 4.640 0.000 0.000 0.246 87 D C 0.780 177.048 176.300 -0.052 0.000 1.027 87 D CA -0.683 53.270 54.000 -0.078 0.000 0.853 87 D CB 1.357 42.109 40.800 -0.079 0.000 1.243 87 D HN 0.222 nan 8.370 nan 0.000 0.462 88 I N 1.008 121.544 120.570 -0.057 0.000 2.133 88 I HA -0.075 4.095 4.170 0.000 0.000 0.238 88 I C 0.915 177.013 176.117 -0.031 0.000 1.074 88 I CA 1.062 62.336 61.300 -0.044 0.000 1.342 88 I CB -0.714 37.255 38.000 -0.051 0.000 1.053 88 I HN 0.533 nan 8.210 nan 0.000 0.404 89 V N -1.299 118.599 119.914 -0.027 0.000 2.559 89 V HA 0.368 4.488 4.120 0.000 0.000 0.289 89 V C 0.114 176.207 176.094 -0.002 0.000 1.036 89 V CA -0.750 61.542 62.300 -0.013 0.000 0.887 89 V CB 1.193 33.009 31.823 -0.013 0.000 1.022 89 V HN 0.229 nan 8.190 nan 0.000 0.442 90 Q N 2.186 121.990 119.800 0.008 0.000 2.408 90 Q HA 0.085 4.425 4.340 0.000 0.000 0.214 90 Q C 1.547 177.560 176.000 0.022 0.000 0.957 90 Q CA 0.119 55.937 55.803 0.024 0.000 0.965 90 Q CB 0.066 28.822 28.738 0.029 0.000 0.991 90 Q HN 0.788 nan 8.270 nan 0.000 0.505 91 R N 0.231 120.740 120.500 0.014 0.000 2.148 91 R HA -0.220 4.120 4.340 0.000 0.000 0.230 91 R C 1.713 178.027 176.300 0.024 0.000 1.120 91 R CA 1.274 57.383 56.100 0.015 0.000 0.902 91 R CB -0.945 29.361 30.300 0.010 0.000 0.839 91 R HN 0.459 nan 8.270 nan 0.000 0.431 92 G N 0.441 109.257 108.800 0.027 0.000 2.692 92 G HA2 -0.434 3.526 3.960 0.000 0.000 0.339 92 G HA3 -0.434 3.526 3.960 0.000 0.000 0.339 92 G C -0.065 174.861 174.900 0.042 0.000 1.226 92 G CA 0.696 45.817 45.100 0.036 0.000 0.979 92 G HN 0.447 nan 8.290 nan 0.000 0.549 93 R N -0.706 119.820 120.500 0.043 0.000 3.184 93 R HA -0.010 4.330 4.340 0.000 0.000 0.257 93 R C 0.379 176.716 176.300 0.063 0.000 0.999 93 R CA 1.463 57.590 56.100 0.044 0.000 0.670 93 R CB -2.070 28.253 30.300 0.037 0.000 1.197 93 R HN 2.081 nan 8.270 nan 0.000 0.419 94 A N 1.651 124.514 122.820 0.071 0.000 2.309 94 A HA 0.538 4.858 4.320 0.000 0.000 0.298 94 A C 1.159 178.797 177.584 0.090 0.000 1.165 94 A CA -0.505 51.596 52.037 0.106 0.000 0.821 94 A CB 0.530 19.591 19.000 0.101 0.000 1.102 94 A HN 0.320 nan 8.150 nan 0.000 0.500 95 R N 0.915 121.474 120.500 0.098 0.000 2.310 95 R HA 0.059 4.399 4.340 0.000 0.000 0.202 95 R C -0.152 176.187 176.300 0.064 0.000 0.933 95 R CA 0.426 56.562 56.100 0.061 0.000 1.054 95 R CB -0.167 30.153 30.300 0.034 0.000 0.985 95 R HN 0.821 nan 8.270 nan 0.000 0.489 96 R N -2.111 118.449 120.500 0.099 0.000 2.771 96 R HA 0.580 4.920 4.340 0.000 0.000 0.274 96 R C 0.306 176.659 176.300 0.087 0.000 0.987 96 R CA -0.327 55.831 56.100 0.098 0.000 0.908 96 R CB 1.045 31.427 30.300 0.135 0.000 1.213 96 R HN -0.213 nan 8.270 nan 0.000 0.468 97 A N 1.664 124.524 122.820 0.066 0.000 1.858 97 A HA -0.072 4.248 4.320 0.000 0.000 0.216 97 A C 0.255 177.850 177.584 0.019 0.000 1.190 97 A CA 1.369 53.432 52.037 0.044 0.000 0.617 97 A CB -0.195 18.831 19.000 0.043 0.000 0.827 97 A HN 0.493 nan 8.150 nan 0.000 0.443 98 K N -0.369 120.045 120.400 0.023 0.000 2.244 98 K HA 0.549 4.869 4.320 0.000 0.000 0.260 98 K C -1.198 175.365 176.600 -0.063 0.000 0.951 98 K CA -0.305 55.914 56.287 -0.114 0.000 0.826 98 K CB 1.594 34.064 32.500 -0.051 0.000 1.108 98 K HN 0.233 nan 8.250 nan 0.000 0.433 99 L N 0.980 122.071 121.223 -0.221 0.000 2.732 99 L HA 0.400 4.741 4.340 0.000 0.000 0.246 99 L C -0.509 176.198 176.870 -0.272 0.000 1.407 99 L CA -0.396 54.387 54.840 -0.095 0.000 0.861 99 L CB -0.437 41.532 42.059 -0.151 0.000 1.161 99 L HN 0.487 nan 8.230 nan 0.000 0.510 100 Y N -0.324 119.966 120.300 -0.017 0.000 2.571 100 Y HA -0.036 4.514 4.550 0.000 0.000 0.294 100 Y C 2.118 178.003 175.900 -0.025 0.000 1.141 100 Y CA 0.445 58.523 58.100 -0.036 0.000 1.308 100 Y CB -0.947 37.526 38.460 0.022 0.000 1.002 100 Y HN 0.564 nan 8.280 nan 0.000 0.551 101 F N 1.006 121.075 119.950 0.199 0.000 2.287 101 F HA -0.249 4.278 4.527 0.000 0.000 0.301 101 F C 1.864 177.715 175.800 0.085 0.000 1.069 101 F CA 1.218 59.290 58.000 0.121 0.000 1.372 101 F CB -0.992 38.062 39.000 0.090 0.000 1.056 101 F HN 0.165 nan 8.300 nan 0.000 0.523 102 I N -0.305 120.003 120.570 -0.436 0.000 2.500 102 I HA -0.080 4.090 4.170 0.000 0.000 0.252 102 I C 2.400 178.492 176.117 -0.042 0.000 1.142 102 I CA 0.679 61.823 61.300 -0.259 0.000 1.451 102 I CB -0.625 37.109 38.000 -0.443 0.000 1.093 102 I HN 0.042 nan 8.210 nan 0.000 0.430 103 R N 1.756 122.248 120.500 -0.014 0.000 2.134 103 R HA -0.198 4.142 4.340 0.000 0.000 0.248 103 R C 2.084 178.411 176.300 0.046 0.000 1.143 103 R CA 2.242 58.359 56.100 0.030 0.000 0.957 103 R CB -0.924 29.414 30.300 0.063 0.000 0.867 103 R HN 0.581 nan 8.270 nan 0.000 0.441 104 N N 0.743 119.486 118.700 0.072 0.000 2.048 104 N HA -0.071 4.669 4.740 0.000 0.000 0.193 104 N C 0.724 176.275 175.510 0.068 0.000 1.061 104 N CA 1.008 54.100 53.050 0.070 0.000 0.849 104 N CB -0.137 38.401 38.487 0.085 0.000 1.044 104 N HN 0.109 nan 8.380 nan 0.000 0.429 105 L N 2.001 123.280 121.223 0.094 0.000 2.353 105 L HA 0.257 4.597 4.340 0.000 0.000 0.269 105 L C -0.341 176.583 176.870 0.090 0.000 1.085 105 L CA -0.421 54.470 54.840 0.085 0.000 0.938 105 L CB 0.631 42.744 42.059 0.090 0.000 1.312 105 L HN 0.111 nan 8.230 nan 0.000 0.429 106 S N 0.922 116.654 115.700 0.054 0.000 2.521 106 S HA 0.805 5.275 4.470 0.000 0.000 0.295 106 S C -0.596 174.019 174.600 0.025 0.000 1.098 106 S CA -0.613 57.607 58.200 0.033 0.000 0.999 106 S CB 2.731 65.936 63.200 0.008 0.000 1.034 106 S HN 0.662 nan 8.310 nan 0.000 0.483 107 D N 3.030 123.442 120.400 0.021 0.000 4.167 107 D HA -0.069 4.572 4.640 0.000 0.000 0.131 107 D C 0.793 177.099 176.300 0.011 0.000 1.735 107 D CA -0.248 53.760 54.000 0.014 0.000 0.697 107 D CB -0.372 40.440 40.800 0.019 0.000 3.110 107 D HN 0.593 nan 8.370 nan 0.000 0.272 108 R N 1.097 121.607 120.500 0.017 0.000 2.404 108 R HA 0.373 4.713 4.340 0.000 0.000 0.237 108 R C 1.281 177.596 176.300 0.026 0.000 0.907 108 R CA 0.650 56.760 56.100 0.015 0.000 1.063 108 R CB 0.089 30.396 30.300 0.012 0.000 1.134 108 R HN 0.182 nan 8.270 nan 0.000 0.529 109 E N 0.790 121.012 120.200 0.037 0.000 2.230 109 E HA 0.065 4.415 4.350 0.000 0.000 0.192 109 E C 1.321 177.965 176.600 0.073 0.000 0.987 109 E CA 0.368 56.800 56.400 0.054 0.000 0.841 109 E CB 0.132 29.869 29.700 0.063 0.000 0.783 109 E HN 0.243 nan 8.360 nan 0.000 0.481 110 I N 1.165 121.771 120.570 0.061 0.000 2.127 110 I HA -0.294 3.876 4.170 0.000 0.000 0.241 110 I C 2.339 178.487 176.117 0.053 0.000 1.075 110 I CA 1.465 62.800 61.300 0.058 0.000 1.334 110 I CB -0.753 37.255 38.000 0.014 0.000 1.040 110 I HN 0.108 nan 8.210 nan 0.000 0.405 111 R N 0.084 120.603 120.500 0.032 0.000 2.113 111 R HA -0.214 4.126 4.340 0.000 0.000 0.244 111 R C 2.451 178.772 176.300 0.035 0.000 1.142 111 R CA 1.654 57.769 56.100 0.025 0.000 0.953 111 R CB -0.379 29.929 30.300 0.015 0.000 0.860 111 R HN 0.298 nan 8.270 nan 0.000 0.438 112 R N 0.396 120.921 120.500 0.042 0.000 2.148 112 R HA -0.045 4.295 4.340 0.000 0.000 0.223 112 R C 1.333 177.668 176.300 0.058 0.000 1.088 112 R CA 0.963 57.088 56.100 0.042 0.000 0.985 112 R CB 0.241 30.563 30.300 0.037 0.000 0.880 112 R HN -0.031 nan 8.270 nan 0.000 0.451 113 K N 0.013 120.467 120.400 0.090 0.000 2.393 113 K HA 0.118 4.438 4.320 0.000 0.000 0.193 113 K C 0.258 176.941 176.600 0.140 0.000 1.026 113 K CA 0.385 56.754 56.287 0.137 0.000 1.064 113 K CB 0.640 33.291 32.500 0.252 0.000 0.833 113 K HN 0.204 nan 8.250 nan 0.000 0.521 114 L N 2.056 123.334 121.223 0.091 0.000 2.783 114 L HA 0.229 4.569 4.340 0.000 0.000 0.265 114 L C -0.035 176.861 176.870 0.043 0.000 1.398 114 L CA -0.470 54.410 54.840 0.068 0.000 0.802 114 L CB 0.631 42.718 42.059 0.046 0.000 1.126 114 L HN -0.145 nan 8.230 nan 0.000 0.529 115 R N 0.867 121.392 120.500 0.041 0.000 2.827 115 R HA 0.357 4.697 4.340 0.000 0.000 0.269 115 R C 0.438 176.753 176.300 0.024 0.000 1.048 115 R CA 0.008 56.125 56.100 0.028 0.000 1.173 115 R CB 0.691 31.006 30.300 0.026 0.000 1.070 115 R HN 0.357 nan 8.270 nan 0.000 0.498 116 A N 1.097 123.927 122.820 0.017 0.000 2.462 116 A HA -0.022 4.298 4.320 0.000 0.000 0.243 116 A C 0.098 177.691 177.584 0.016 0.000 1.076 116 A CA -0.079 51.967 52.037 0.014 0.000 0.773 116 A CB 0.081 19.087 19.000 0.009 0.000 1.010 116 A HN 0.553 nan 8.150 nan 0.000 0.493 117 D N 1.564 121.974 120.400 0.016 0.000 2.557 117 D HA 0.179 4.820 4.640 0.000 0.000 0.236 117 D C 1.407 177.714 176.300 0.012 0.000 1.154 117 D CA -0.218 53.792 54.000 0.017 0.000 0.985 117 D CB -0.076 40.736 40.800 0.020 0.000 1.010 117 D HN 0.532 nan 8.370 nan 0.000 0.516 118 R N 1.523 122.029 120.500 0.010 0.000 2.134 118 R HA -0.230 4.110 4.340 0.000 0.000 0.248 118 R C 1.897 178.201 176.300 0.007 0.000 1.143 118 R CA 1.281 57.386 56.100 0.008 0.000 0.957 118 R CB -0.151 30.153 30.300 0.006 0.000 0.867 118 R HN 0.362 nan 8.270 nan 0.000 0.441 119 K N 0.869 121.274 120.400 0.008 0.000 2.032 119 K HA -0.229 4.092 4.320 0.000 0.000 0.218 119 K C 2.086 178.691 176.600 0.007 0.000 1.054 119 K CA 1.946 58.237 56.287 0.007 0.000 0.941 119 K CB -0.065 32.439 32.500 0.008 0.000 0.720 119 K HN 0.167 nan 8.250 nan 0.000 0.449 120 R N -0.133 120.372 120.500 0.009 0.000 2.240 120 R HA 0.078 4.418 4.340 0.000 0.000 0.203 120 R C 2.304 178.609 176.300 0.009 0.000 1.011 120 R CA 0.627 56.732 56.100 0.009 0.000 1.007 120 R CB -0.013 30.295 30.300 0.013 0.000 0.911 120 R HN 0.310 nan 8.270 nan 0.000 0.468 121 I N 0.691 121.266 120.570 0.008 0.000 2.193 121 I HA -0.223 3.947 4.170 0.000 0.000 0.240 121 I C 1.384 177.504 176.117 0.004 0.000 1.084 121 I CA 1.351 62.654 61.300 0.006 0.000 1.365 121 I CB -0.278 37.725 38.000 0.005 0.000 1.064 121 I HN 0.014 nan 8.210 nan 0.000 0.410 122 D N 0.911 121.313 120.400 0.004 0.000 2.116 122 D HA -0.267 4.373 4.640 0.000 0.000 0.193 122 D C 2.079 178.380 176.300 0.002 0.000 0.998 122 D CA 1.455 55.456 54.000 0.003 0.000 0.836 122 D CB -0.267 40.535 40.800 0.003 0.000 0.951 122 D HN 0.522 nan 8.370 nan 0.000 0.449 123 Q N -0.113 119.689 119.800 0.003 0.000 2.482 123 Q HA -0.037 4.303 4.340 0.000 0.000 0.209 123 Q C 0.529 176.530 176.000 0.002 0.000 0.961 123 Q CA 0.675 56.479 55.803 0.002 0.000 0.945 123 Q CB 0.310 29.049 28.738 0.002 0.000 1.012 123 Q HN 0.176 nan 8.270 nan 0.000 0.515 124 D N 0.471 120.873 120.400 0.003 0.000 2.301 124 D HA 0.024 4.664 4.640 0.000 0.000 0.206 124 D C 1.644 177.945 176.300 0.001 0.000 0.979 124 D CA 0.199 54.201 54.000 0.003 0.000 0.874 124 D CB 0.437 41.239 40.800 0.004 0.000 0.968 124 D HN 0.220 nan 8.370 nan 0.000 0.510 125 R N 1.090 121.590 120.500 0.000 0.000 2.051 125 R HA 0.108 4.448 4.340 0.000 0.000 0.225 125 R C 2.071 178.370 176.300 -0.001 0.000 1.155 125 R CA 0.807 56.906 56.100 -0.001 0.000 0.945 125 R CB -1.081 29.219 30.300 -0.001 0.000 0.840 125 R HN -0.013 nan 8.270 nan 0.000 0.432 126 A N 1.147 123.967 122.820 -0.000 0.000 2.272 126 A HA -0.010 4.310 4.320 0.000 0.000 0.213 126 A C 1.900 179.483 177.584 -0.001 0.000 1.183 126 A CA 1.478 53.514 52.037 -0.001 0.000 0.719 126 A CB -0.445 18.555 19.000 -0.000 0.000 0.771 126 A HN 0.398 nan 8.150 nan 0.000 0.484 127 A N 0.105 122.924 122.820 -0.001 0.000 2.115 127 A HA 0.212 4.532 4.320 0.000 0.000 0.211 127 A C 1.701 179.284 177.584 -0.002 0.000 1.169 127 A CA 1.014 53.050 52.037 -0.001 0.000 0.787 127 A CB -0.165 18.835 19.000 -0.000 0.000 0.858 127 A HN 0.564 nan 8.150 nan 0.000 0.474 128 E N 0.272 120.471 120.200 -0.002 0.000 2.114 128 E HA -0.240 4.110 4.350 0.000 0.000 0.199 128 E C 1.049 177.648 176.600 -0.002 0.000 1.008 128 E CA 1.187 57.586 56.400 -0.002 0.000 0.810 128 E CB -0.717 28.982 29.700 -0.002 0.000 0.739 128 E HN 0.297 nan 8.360 nan 0.000 0.456 129 R N 0.724 121.223 120.500 -0.002 0.000 2.916 129 R HA -0.227 4.113 4.340 0.000 0.000 0.232 129 R C -0.585 175.713 176.300 -0.002 0.000 0.833 129 R CA 0.695 56.793 56.100 -0.002 0.000 0.566 129 R CB -1.995 28.304 30.300 -0.002 0.000 1.058 129 R HN 0.455 nan 8.270 nan 0.000 0.498 130 A N 1.396 124.215 122.820 -0.002 0.000 3.048 130 A HA 0.525 4.846 4.320 0.000 0.000 0.264 130 A C 0.697 178.280 177.584 -0.002 0.000 1.796 130 A CA 0.273 52.308 52.037 -0.002 0.000 1.445 130 A CB -0.352 18.646 19.000 -0.002 0.000 1.074 130 A HN 0.697 nan 8.150 nan 0.000 0.621 131 A N 2.121 124.939 122.820 -0.002 0.000 2.437 131 A HA 0.404 4.724 4.320 0.000 0.000 0.303 131 A C 0.404 177.986 177.584 -0.002 0.000 1.324 131 A CA -0.289 51.747 52.037 -0.002 0.000 0.983 131 A CB -0.244 18.755 19.000 -0.002 0.000 1.142 131 A HN 0.589 nan 8.150 nan 0.000 0.541 132 K N 2.539 122.938 120.400 -0.002 0.000 2.319 132 K HA 0.131 4.451 4.320 0.000 0.000 0.237 132 K C 0.565 177.164 176.600 -0.002 0.000 1.113 132 K CA 0.020 56.306 56.287 -0.002 0.000 1.072 132 K CB 0.501 33.000 32.500 -0.002 0.000 1.734 132 K HN 0.887 nan 8.250 nan 0.000 0.429 133 E N 0.254 120.453 120.200 -0.002 0.000 2.479 133 E HA -0.046 4.304 4.350 0.000 0.000 0.193 133 E C -0.134 176.465 176.600 -0.001 0.000 1.049 133 E CA 0.147 56.546 56.400 -0.002 0.000 0.870 133 E CB 0.316 30.015 29.700 -0.002 0.000 0.944 133 E HN 0.127 nan 8.360 nan 0.000 0.492 134 E N 1.374 121.573 120.200 -0.002 0.000 2.173 134 E HA 0.543 4.894 4.350 0.000 0.000 0.249 134 E C -1.107 175.492 176.600 -0.001 0.000 0.923 134 E CA -0.292 56.107 56.400 -0.002 0.000 0.754 134 E CB 1.028 30.727 29.700 -0.002 0.000 1.177 134 E HN 0.383 nan 8.360 nan 0.000 0.430 135 A N 0.000 122.819 122.820 -0.001 0.000 2.254 135 A HA 0.000 4.320 4.320 0.000 0.000 0.244 135 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 135 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486