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 3oh7_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 AK 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 N N 1.452 120.152 118.700 0.001 0.000 2.405 2 N HA -0.092 4.648 4.740 0.000 0.000 0.189 2 N C -0.362 175.149 175.510 0.002 0.000 1.021 2 N CA 0.939 53.989 53.050 0.001 0.000 0.891 2 N CB -0.105 38.382 38.487 0.001 0.000 0.955 2 N HN 0.365 nan 8.380 nan 0.000 0.443 3 R N 0.345 120.846 120.500 0.002 0.000 2.335 3 R HA 0.236 4.576 4.340 0.000 0.000 0.302 3 R C 1.105 177.407 176.300 0.003 0.000 1.147 3 R CA -0.362 55.739 56.100 0.003 0.000 1.111 3 R CB 0.449 30.750 30.300 0.002 0.000 1.122 3 R HN -0.014 nan 8.270 nan 0.000 0.557 4 G N 1.902 110.705 108.800 0.004 0.000 2.476 4 G HA2 -0.357 3.603 3.960 0.000 0.000 0.218 4 G HA3 -0.357 3.603 3.960 0.000 0.000 0.218 4 G C 1.298 176.202 174.900 0.007 0.000 1.164 4 G CA 1.132 46.236 45.100 0.005 0.000 0.768 4 G HN 0.574 nan 8.290 nan 0.000 0.560 5 A N 0.631 123.455 122.820 0.008 0.000 1.877 5 A HA 0.031 4.351 4.320 0.000 0.000 0.216 5 A C 2.410 179.998 177.584 0.007 0.000 1.186 5 A CA 1.625 53.668 52.037 0.010 0.000 0.620 5 A CB -0.553 18.454 19.000 0.012 0.000 0.822 5 A HN 0.541 nan 8.150 nan 0.000 0.443 6 L N -0.044 121.181 121.223 0.004 0.000 1.997 6 L HA -0.242 4.098 4.340 0.000 0.000 0.216 6 L C 2.315 179.183 176.870 -0.004 0.000 1.074 6 L CA 2.097 56.936 54.840 -0.001 0.000 0.763 6 L CB -0.334 41.724 42.059 -0.002 0.000 0.890 6 L HN 0.404 nan 8.230 nan 0.000 0.434 7 I N -0.015 120.554 120.570 -0.002 0.000 2.118 7 I HA -0.363 3.807 4.170 0.000 0.000 0.241 7 I C 2.627 178.742 176.117 -0.003 0.000 1.070 7 I CA 1.901 63.199 61.300 -0.003 0.000 1.327 7 I CB -1.049 36.951 38.000 -0.000 0.000 1.034 7 I HN 0.414 nan 8.210 nan 0.000 0.405 8 K N 0.759 121.161 120.400 0.003 0.000 2.032 8 K HA -0.153 4.167 4.320 0.000 0.000 0.209 8 K C 2.237 178.835 176.600 -0.004 0.000 1.048 8 K CA 1.183 57.474 56.287 0.006 0.000 0.927 8 K CB -0.216 32.294 32.500 0.017 0.000 0.712 8 K HN 0.220 nan 8.250 nan 0.000 0.441 9 L N 0.420 121.641 121.223 -0.004 0.000 2.051 9 L HA -0.273 4.067 4.340 0.000 0.000 0.214 9 L C 2.320 179.165 176.870 -0.043 0.000 1.076 9 L CA 1.102 55.932 54.840 -0.017 0.000 0.758 9 L CB -0.522 41.533 42.059 -0.006 0.000 0.890 9 L HN 0.051 nan 8.230 nan 0.000 0.433 10 V N -0.538 119.356 119.914 -0.034 0.000 2.295 10 V HA -0.279 3.841 4.120 0.000 0.000 0.246 10 V C 2.456 178.518 176.094 -0.053 0.000 1.049 10 V CA 1.773 64.047 62.300 -0.044 0.000 1.024 10 V CB -0.365 31.440 31.823 -0.031 0.000 0.648 10 V HN 0.400 nan 8.190 nan 0.000 0.447 11 E N 0.713 120.896 120.200 -0.028 0.000 2.065 11 E HA -0.145 4.205 4.350 0.000 0.000 0.201 11 E C 1.288 177.887 176.600 -0.001 0.000 1.016 11 E CA 1.181 57.584 56.400 0.006 0.000 0.818 11 E CB -0.493 29.219 29.700 0.019 0.000 0.749 11 E HN 0.550 nan 8.360 nan 0.000 0.453 12 S N 1.102 116.730 115.700 -0.119 0.000 2.509 12 S HA 0.155 4.625 4.470 0.000 0.000 0.287 12 S C 0.588 175.027 174.600 -0.269 0.000 1.248 12 S CA 0.136 58.126 58.200 -0.350 0.000 1.089 12 S CB 0.446 63.361 63.200 -0.475 0.000 0.900 12 S HN 0.152 nan 8.310 nan 0.000 0.496 13 R N 1.676 122.004 120.500 -0.288 0.000 2.558 13 R HA -0.005 4.335 4.340 0.000 0.000 0.098 13 R C -1.130 174.920 176.300 -0.416 0.000 0.519 13 R CA -0.083 55.844 56.100 -0.289 0.000 0.752 13 R CB -0.773 29.368 30.300 -0.265 0.000 0.983 13 R HN 0.669 nan 8.270 nan 0.000 0.583 14 Y N -0.141 119.965 120.300 -0.324 0.000 2.571 14 Y HA 0.202 4.752 4.550 -0.000 0.000 0.275 14 Y C 1.142 177.020 175.900 -0.036 0.000 1.179 14 Y CA -0.457 57.552 58.100 -0.152 0.000 1.242 14 Y CB 0.644 39.032 38.460 -0.120 0.000 1.126 14 Y HN -0.129 nan 8.280 nan 0.000 0.524 15 V N 1.519 121.430 119.914 -0.004 0.000 2.686 15 V HA 0.451 4.571 4.120 0.000 0.000 0.295 15 V C -0.219 176.041 176.094 0.275 0.000 1.055 15 V CA -0.526 61.871 62.300 0.162 0.000 1.050 15 V CB 1.118 32.971 31.823 0.049 0.000 0.984 15 V HN 0.132 nan 8.190 nan 0.000 0.482 16 R N 3.914 124.701 120.500 0.478 0.000 2.439 16 R HA 0.427 4.767 4.340 0.000 0.000 0.310 16 R C -0.360 176.033 176.300 0.155 0.000 0.955 16 R CA -0.206 56.040 56.100 0.243 0.000 0.853 16 R CB 1.391 31.806 30.300 0.191 0.000 1.171 16 R HN 1.011 nan 8.270 nan 0.000 0.449 17 T N 1.184 115.796 114.554 0.098 0.000 2.845 17 T HA 0.372 4.721 4.350 0.000 0.000 0.288 17 T C 0.403 175.123 174.700 0.034 0.000 0.980 17 T CA 0.123 62.257 62.100 0.056 0.000 1.071 17 T CB 0.496 69.391 68.868 0.045 0.000 0.941 17 T HN 0.764 nan 8.240 nan 0.000 0.487 18 D N 2.499 122.909 120.400 0.017 0.000 4.435 18 D HA -0.112 4.528 4.640 0.000 0.000 0.099 18 D C -0.561 175.739 176.300 0.000 0.000 0.396 18 D CA -0.332 53.674 54.000 0.010 0.000 0.574 18 D CB -1.382 39.426 40.800 0.013 0.000 1.641 18 D HN 0.506 nan 8.370 nan 0.000 0.018 19 L N 1.654 122.873 121.223 -0.007 0.000 2.325 19 L HA 0.578 4.918 4.340 0.000 0.000 0.279 19 L C -1.939 174.944 176.870 0.021 0.000 1.054 19 L CA -1.671 53.164 54.840 -0.008 0.000 0.804 19 L CB 0.857 42.898 42.059 -0.031 0.000 1.200 19 L HN -0.227 nan 8.230 nan 0.000 0.436 20 P HA 0.091 nan 4.420 nan 0.000 0.269 20 P C -0.707 176.680 177.300 0.144 0.000 1.209 20 P CA -0.243 62.897 63.100 0.067 0.000 0.776 20 P CB 0.536 32.264 31.700 0.048 0.000 0.876 21 E N 1.645 121.891 120.200 0.076 0.000 2.313 21 E HA 0.415 4.765 4.350 0.000 0.000 0.276 21 E C -0.646 176.012 176.600 0.097 0.000 1.031 21 E CA -0.212 56.196 56.400 0.012 0.000 0.857 21 E CB 0.331 30.002 29.700 -0.049 0.000 1.040 21 E HN 0.395 nan 8.360 nan 0.000 0.408 22 F N 0.925 120.823 119.950 -0.087 0.000 2.686 22 F HA 0.627 5.154 4.527 -0.000 0.000 0.311 22 F C -1.214 174.548 175.800 -0.064 0.000 1.128 22 F CA -1.231 56.723 58.000 -0.076 0.000 0.946 22 F CB 1.156 40.093 39.000 -0.105 0.000 1.336 22 F HN 0.345 nan 8.300 nan 0.000 0.457 23 R N -0.194 120.405 120.500 0.165 0.000 2.710 23 R HA 0.455 4.795 4.340 0.000 0.000 0.270 23 R C -3.104 173.292 176.300 0.160 0.000 1.021 23 R CA -1.908 54.232 56.100 0.066 0.000 0.889 23 R CB 0.859 31.143 30.300 -0.026 0.000 1.243 23 R HN 0.356 nan 8.270 nan 0.000 0.464 24 P HA -0.215 nan 4.420 nan 0.000 0.050 24 P C 0.151 177.497 177.300 0.078 0.000 0.808 24 P CA 1.940 65.096 63.100 0.093 0.000 1.000 24 P CB -0.616 31.110 31.700 0.043 0.000 1.827 25 G N -1.122 107.740 108.800 0.103 0.000 2.850 25 G HA2 0.080 4.040 3.960 0.000 0.000 0.207 25 G HA3 0.080 4.040 3.960 0.000 0.000 0.207 25 G C 0.301 175.231 174.900 0.050 0.000 1.174 25 G CA 0.395 45.538 45.100 0.071 0.000 0.844 25 G HN 0.297 nan 8.290 nan 0.000 0.635 26 D N -0.427 120.002 120.400 0.048 0.000 4.523 26 D HA -0.036 4.604 4.640 0.000 0.000 0.124 26 D C 0.225 176.513 176.300 -0.020 0.000 0.770 26 D CA 0.098 54.108 54.000 0.016 0.000 0.788 26 D CB -0.884 39.921 40.800 0.008 0.000 1.537 26 D HN 0.243 nan 8.370 nan 0.000 0.564 27 T N -0.759 113.748 114.554 -0.079 0.000 2.667 27 T HA 0.498 4.848 4.350 0.000 0.000 0.305 27 T C 0.077 174.734 174.700 -0.072 0.000 1.022 27 T CA 0.259 62.251 62.100 -0.179 0.000 0.995 27 T CB 0.896 69.439 68.868 -0.543 0.000 1.026 27 T HN -0.028 nan 8.240 nan 0.000 0.527 28 V N 2.967 122.841 119.914 -0.067 0.000 3.055 28 V HA 0.463 4.583 4.120 0.000 0.000 0.249 28 V C -0.418 175.687 176.094 0.018 0.000 1.006 28 V CA -0.718 61.595 62.300 0.023 0.000 0.960 28 V CB 1.338 33.159 31.823 -0.004 0.000 1.030 28 V HN 0.930 nan 8.190 nan 0.000 0.508 29 R N 1.646 122.182 120.500 0.060 0.000 2.829 29 R HA 0.767 5.107 4.340 0.000 0.000 0.267 29 R C -1.022 175.277 176.300 -0.002 0.000 1.051 29 R CA -0.284 55.825 56.100 0.014 0.000 0.927 29 R CB 1.808 32.083 30.300 -0.042 0.000 1.292 29 R HN 0.543 nan 8.270 nan 0.000 0.445 30 V N 0.845 120.746 119.914 -0.022 0.000 2.432 30 V HA 0.536 4.656 4.120 0.000 0.000 0.271 30 V C 0.712 176.813 176.094 0.012 0.000 1.046 30 V CA -0.168 62.131 62.300 -0.002 0.000 0.945 30 V CB 0.781 32.609 31.823 0.008 0.000 0.992 30 V HN 0.832 nan 8.190 nan 0.000 0.471 31 S N 4.484 120.178 115.700 -0.009 0.000 2.329 31 S HA 0.384 4.854 4.470 0.000 0.000 0.234 31 S C 0.728 175.466 174.600 0.230 0.000 1.288 31 S CA 0.734 58.924 58.200 -0.017 0.000 0.988 31 S CB -0.051 62.829 63.200 -0.532 0.000 0.924 31 S HN 0.928 nan 8.310 nan 0.000 0.479 32 Y N -2.235 118.056 120.300 -0.015 0.000 3.280 32 Y HA 0.519 5.069 4.550 -0.000 0.000 0.195 32 Y C -0.448 175.459 175.900 0.012 0.000 0.916 32 Y CA -1.135 56.964 58.100 -0.002 0.000 1.655 32 Y CB -0.080 38.380 38.460 0.001 0.000 1.472 32 Y HN 0.308 nan 8.280 nan 0.000 0.384 33 K N 1.550 121.940 120.400 -0.017 0.000 6.074 33 K HA -0.037 4.283 4.320 0.000 0.000 0.850 33 K C -1.457 175.158 176.600 0.025 0.000 2.043 33 K CA 0.280 56.540 56.287 -0.045 0.000 1.609 33 K CB -1.195 31.266 32.500 -0.066 0.000 2.376 33 K HN 0.294 nan 8.250 nan 0.000 0.262 34 V N 4.023 123.954 119.914 0.028 0.000 2.459 34 V HA 0.776 4.896 4.120 0.000 0.000 0.295 34 V C 0.683 176.787 176.094 0.017 0.000 1.029 34 V CA -0.126 62.195 62.300 0.035 0.000 0.874 34 V CB 1.878 33.731 31.823 0.050 0.000 0.985 34 V HN 0.867 nan 8.190 nan 0.000 0.438 35 K N 1.744 122.154 120.400 0.015 0.000 2.236 35 K HA 0.350 4.670 4.320 0.000 0.000 0.282 35 K C 0.192 176.798 176.600 0.010 0.000 0.612 35 K CA -0.536 55.757 56.287 0.010 0.000 0.506 35 K CB 0.457 32.959 32.500 0.004 0.000 1.366 35 K HN 0.220 nan 8.250 nan 0.000 0.416 36 E N 0.414 120.618 120.200 0.007 0.000 2.960 36 E HA -0.315 4.035 4.350 0.000 0.000 0.268 36 E C 0.741 177.346 176.600 0.008 0.000 1.104 36 E CA 1.253 57.657 56.400 0.006 0.000 0.773 36 E CB -1.587 28.117 29.700 0.007 0.000 1.383 36 E HN 0.882 nan 8.360 nan 0.000 0.451 37 G N -0.085 108.721 108.800 0.009 0.000 2.228 37 G HA2 -0.416 3.544 3.960 0.000 0.000 0.270 37 G HA3 -0.416 3.544 3.960 0.000 0.000 0.270 37 G C 0.090 174.998 174.900 0.013 0.000 0.976 37 G CA 0.912 46.019 45.100 0.010 0.000 0.636 37 G HN 0.641 nan 8.290 nan 0.000 0.542 38 N N -1.389 117.320 118.700 0.014 0.000 2.525 38 N HA 0.629 5.369 4.740 0.000 0.000 0.288 38 N C 0.564 176.087 175.510 0.023 0.000 1.242 38 N CA -1.051 52.010 53.050 0.018 0.000 0.905 38 N CB 0.837 39.333 38.487 0.016 0.000 1.258 38 N HN 0.177 nan 8.380 nan 0.000 0.551 39 R N -0.592 119.925 120.500 0.028 0.000 2.509 39 R HA 0.165 4.505 4.340 0.000 0.000 0.300 39 R C 0.235 176.561 176.300 0.044 0.000 0.985 39 R CA -0.209 55.914 56.100 0.039 0.000 1.092 39 R CB 0.442 30.768 30.300 0.044 0.000 1.237 39 R HN 0.676 nan 8.270 nan 0.000 0.546 40 T N -1.125 113.449 114.554 0.034 0.000 2.924 40 T HA 0.341 4.691 4.350 0.000 0.000 0.301 40 T C 0.195 174.911 174.700 0.027 0.000 1.120 40 T CA -0.763 61.357 62.100 0.034 0.000 0.940 40 T CB 0.735 69.619 68.868 0.027 0.000 1.591 40 T HN 0.030 nan 8.240 nan 0.000 0.578 41 R N 0.844 121.358 120.500 0.022 0.000 1.527 41 R HA -0.122 4.218 4.340 0.000 0.000 0.409 41 R C -0.747 175.560 176.300 0.012 0.000 1.220 41 R CA 0.061 56.169 56.100 0.013 0.000 0.785 41 R CB -1.758 28.545 30.300 0.005 0.000 2.676 41 R HN 0.940 nan 8.270 nan 0.000 0.498 42 I N 1.055 121.634 120.570 0.015 0.000 2.441 42 I HA 0.392 4.562 4.170 0.000 0.000 0.287 42 I C 0.451 176.566 176.117 -0.002 0.000 1.049 42 I CA -0.408 60.900 61.300 0.014 0.000 1.381 42 I CB 1.352 39.367 38.000 0.024 0.000 1.409 42 I HN 0.537 nan 8.210 nan 0.000 0.523 43 Q N 4.771 124.558 119.800 -0.022 0.000 2.257 43 Q HA 0.334 4.674 4.340 0.000 0.000 0.262 43 Q C -1.416 174.596 176.000 0.020 0.000 0.997 43 Q CA -0.804 54.994 55.803 -0.008 0.000 0.873 43 Q CB 2.006 30.728 28.738 -0.026 0.000 1.312 43 Q HN 0.675 nan 8.270 nan 0.000 0.450 44 D N 2.932 123.356 120.400 0.039 0.000 2.233 44 D HA 0.266 4.906 4.640 0.000 0.000 0.240 44 D C -1.518 174.849 176.300 0.111 0.000 1.074 44 D CA 0.018 54.052 54.000 0.057 0.000 0.838 44 D CB 0.829 41.641 40.800 0.019 0.000 1.124 44 D HN 0.411 nan 8.370 nan 0.000 0.475 45 F N 2.057 122.020 119.950 0.022 0.000 2.403 45 F HA 0.197 4.724 4.527 0.000 0.000 0.355 45 F C -0.130 175.712 175.800 0.070 0.000 1.119 45 F CA -0.769 57.273 58.000 0.071 0.000 1.007 45 F CB 1.222 40.325 39.000 0.172 0.000 1.194 45 F HN 0.155 nan 8.300 nan 0.000 0.443 46 E N 5.000 125.062 120.200 -0.230 0.000 2.145 46 E HA 0.662 5.012 4.350 0.000 0.000 0.262 46 E C -0.649 175.857 176.600 -0.158 0.000 0.883 46 E CA -0.546 55.793 56.400 -0.102 0.000 0.748 46 E CB 1.141 30.772 29.700 -0.115 0.000 1.140 46 E HN 0.816 nan 8.360 nan 0.000 0.417 47 G N 3.035 111.849 108.800 0.024 0.000 2.687 47 G HA2 0.456 4.416 3.960 0.000 0.000 0.291 47 G HA3 0.456 4.416 3.960 0.000 0.000 0.291 47 G C -1.181 173.758 174.900 0.065 0.000 1.420 47 G CA -0.940 44.183 45.100 0.038 0.000 0.796 47 G HN 0.433 nan 8.290 nan 0.000 0.485 48 I N 0.516 121.116 120.570 0.050 0.000 2.474 48 I HA 0.293 4.463 4.170 0.000 0.000 0.287 48 I C 0.836 177.007 176.117 0.090 0.000 1.048 48 I CA -0.557 60.770 61.300 0.045 0.000 1.383 48 I CB 1.771 39.773 38.000 0.003 0.000 1.412 48 I HN 0.243 nan 8.210 nan 0.000 0.531 49 V N 7.417 127.400 119.914 0.115 0.000 2.387 49 V HA 0.133 4.253 4.120 0.000 0.000 0.260 49 V C 0.961 177.114 176.094 0.097 0.000 1.054 49 V CA 0.153 62.564 62.300 0.185 0.000 0.967 49 V CB 0.004 32.017 31.823 0.316 0.000 1.036 49 V HN 0.669 nan 8.190 nan 0.000 0.481 50 I N 5.679 126.277 120.570 0.046 0.000 2.676 50 I HA 0.207 4.377 4.170 0.000 0.000 0.259 50 I C 1.240 177.286 176.117 -0.118 0.000 1.194 50 I CA 0.975 62.236 61.300 -0.064 0.000 1.473 50 I CB -0.530 37.435 38.000 -0.059 0.000 1.096 50 I HN 0.884 nan 8.210 nan 0.000 0.443 51 R N 0.171 120.668 120.500 -0.007 0.000 3.513 51 R HA 0.275 4.615 4.340 0.000 0.000 0.243 51 R C -2.214 174.156 176.300 0.116 0.000 1.033 51 R CA -0.451 55.636 56.100 -0.022 0.000 1.083 51 R CB 0.269 30.474 30.300 -0.158 0.000 1.246 51 R HN 0.015 nan 8.270 nan 0.000 0.526 52 I N 3.994 124.624 120.570 0.099 0.000 2.569 52 I HA 0.577 4.747 4.170 0.000 0.000 0.296 52 I C -0.392 175.761 176.117 0.060 0.000 1.028 52 I CA -0.985 60.394 61.300 0.131 0.000 1.082 52 I CB 2.054 40.073 38.000 0.031 0.000 1.264 52 I HN 0.572 nan 8.210 nan 0.000 0.429 53 R N 6.024 126.567 120.500 0.071 0.000 2.508 53 R HA 0.517 4.857 4.340 0.000 0.000 0.283 53 R C -1.895 174.432 176.300 0.046 0.000 1.120 53 R CA -0.784 55.345 56.100 0.048 0.000 0.958 53 R CB 1.666 31.998 30.300 0.054 0.000 1.215 53 R HN 0.698 nan 8.270 nan 0.000 0.427 54 R N 2.516 123.035 120.500 0.031 0.000 2.407 54 R HA 0.349 4.689 4.340 0.000 0.000 0.303 54 R C -0.200 176.119 176.300 0.032 0.000 0.981 54 R CA -0.873 55.245 56.100 0.031 0.000 0.905 54 R CB 1.133 31.442 30.300 0.016 0.000 1.099 54 R HN 0.628 nan 8.270 nan 0.000 0.459 55 N N 0.986 119.708 118.700 0.038 0.000 2.604 55 N HA 0.140 4.880 4.740 0.000 0.000 0.284 55 N C 0.071 175.617 175.510 0.060 0.000 1.716 55 N CA 0.733 53.807 53.050 0.039 0.000 0.859 55 N CB 0.705 39.209 38.487 0.027 0.000 1.403 55 N HN 0.905 nan 8.380 nan 0.000 0.501 56 G N 1.112 109.956 108.800 0.073 0.000 2.536 56 G HA2 -0.348 3.612 3.960 0.000 0.000 0.277 56 G HA3 -0.348 3.612 3.960 0.000 0.000 0.277 56 G C 0.392 175.390 174.900 0.163 0.000 1.155 56 G CA 0.046 45.211 45.100 0.108 0.000 0.960 56 G HN 0.409 nan 8.290 nan 0.000 0.544 57 F N 3.556 123.489 119.950 -0.028 0.000 2.373 57 F HA 0.176 4.703 4.527 -0.000 0.000 0.285 57 F C 2.072 177.844 175.800 -0.047 0.000 1.256 57 F CA 1.497 59.415 58.000 -0.137 0.000 1.297 57 F CB 0.013 38.919 39.000 -0.156 0.000 1.400 57 F HN 1.101 nan 8.300 nan 0.000 0.505 58 N N 0.449 118.597 118.700 -0.920 0.000 2.664 58 N HA -0.296 4.444 4.740 0.000 0.000 0.253 58 N C -0.515 174.914 175.510 -0.135 0.000 0.998 58 N CA 0.334 53.083 53.050 -0.501 0.000 0.796 58 N CB -2.011 36.240 38.487 -0.394 0.000 0.955 58 N HN 0.641 nan 8.380 nan 0.000 0.545 59 T N -0.890 113.650 114.554 -0.023 0.000 2.845 59 T HA 0.434 4.784 4.350 0.000 0.000 0.288 59 T C 0.329 175.096 174.700 0.113 0.000 0.980 59 T CA 0.108 62.239 62.100 0.052 0.000 1.071 59 T CB 1.784 70.698 68.868 0.077 0.000 0.941 59 T HN 0.342 nan 8.240 nan 0.000 0.487 60 T N 2.051 116.672 114.554 0.112 0.000 2.887 60 T HA 0.739 5.089 4.350 0.000 0.000 0.288 60 T C -0.503 174.335 174.700 0.231 0.000 1.021 60 T CA -1.051 61.143 62.100 0.156 0.000 1.000 60 T CB 1.117 69.993 68.868 0.015 0.000 1.034 60 T HN 0.765 nan 8.240 nan 0.000 0.467 61 F N -0.148 119.870 119.950 0.113 0.000 2.561 61 F HA 0.835 5.362 4.527 0.000 0.000 0.321 61 F C -0.090 175.751 175.800 0.067 0.000 1.065 61 F CA -1.002 57.081 58.000 0.137 0.000 0.934 61 F CB 1.919 41.113 39.000 0.324 0.000 1.215 61 F HN 0.802 nan 8.300 nan 0.000 0.471 62 T N 1.065 115.601 114.554 -0.030 0.000 2.863 62 T HA 0.680 5.030 4.350 0.000 0.000 0.285 62 T C -1.302 173.388 174.700 -0.017 0.000 1.009 62 T CA -0.706 61.265 62.100 -0.215 0.000 0.989 62 T CB 1.521 70.305 68.868 -0.139 0.000 1.004 62 T HN 1.339 nan 8.240 nan 0.000 0.455 63 V N 3.811 123.679 119.914 -0.076 0.000 2.656 63 V HA 0.885 5.005 4.120 0.000 0.000 0.307 63 V C -0.725 175.488 176.094 0.198 0.000 1.051 63 V CA -1.042 61.345 62.300 0.144 0.000 0.893 63 V CB 1.847 33.868 31.823 0.329 0.000 0.999 63 V HN 1.334 nan 8.190 nan 0.000 0.426 64 R N 4.438 125.047 120.500 0.181 0.000 2.750 64 R HA 0.867 5.207 4.340 0.000 0.000 0.281 64 R C -1.276 175.082 176.300 0.096 0.000 0.972 64 R CA -0.778 55.420 56.100 0.163 0.000 0.912 64 R CB 2.201 32.541 30.300 0.067 0.000 1.187 64 R HN 0.760 nan 8.270 nan 0.000 0.464 65 K N 1.657 122.080 120.400 0.038 0.000 2.430 65 K HA 0.454 4.774 4.320 0.000 0.000 0.268 65 K C -1.862 174.697 176.600 -0.069 0.000 1.043 65 K CA -0.781 55.452 56.287 -0.090 0.000 0.899 65 K CB 2.281 34.606 32.500 -0.292 0.000 1.472 65 K HN 0.363 nan 8.250 nan 0.000 0.451 66 V N 1.787 121.643 119.914 -0.098 0.000 2.326 66 V HA 0.410 4.530 4.120 0.000 0.000 0.281 66 V C -0.619 175.411 176.094 -0.107 0.000 1.015 66 V CA -0.799 61.457 62.300 -0.073 0.000 0.823 66 V CB 0.977 32.761 31.823 -0.065 0.000 1.009 66 V HN 0.670 nan 8.190 nan 0.000 0.436 67 S N 5.534 121.207 115.700 -0.045 0.000 2.399 67 S HA 0.602 5.072 4.470 0.000 0.000 0.301 67 S C -0.203 174.489 174.600 0.153 0.000 1.093 67 S CA -0.085 58.122 58.200 0.013 0.000 1.077 67 S CB -0.434 62.834 63.200 0.113 0.000 0.980 67 S HN 0.583 nan 8.310 nan 0.000 0.494 68 Y N 1.545 121.824 120.300 -0.036 0.000 2.893 68 Y HA -0.358 4.192 4.550 0.000 0.000 0.458 68 Y C 1.829 177.717 175.900 -0.020 0.000 1.197 68 Y CA 1.214 59.299 58.100 -0.025 0.000 2.417 68 Y CB -1.449 36.999 38.460 -0.019 0.000 1.230 68 Y HN 0.645 nan 8.280 nan 0.000 0.639 69 G N -0.138 108.753 108.800 0.153 0.000 2.601 69 G HA2 0.133 4.093 3.960 0.000 0.000 0.214 69 G HA3 0.133 4.093 3.960 0.000 0.000 0.214 69 G C -0.203 174.724 174.900 0.046 0.000 1.132 69 G CA 1.191 46.332 45.100 0.068 0.000 0.761 69 G HN 0.478 nan 8.290 nan 0.000 0.550 70 V N -0.422 119.528 119.914 0.059 0.000 2.604 70 V HA 0.701 4.821 4.120 0.000 0.000 0.305 70 V C 0.700 176.814 176.094 0.033 0.000 1.043 70 V CA -0.828 61.499 62.300 0.044 0.000 0.888 70 V CB 1.441 33.297 31.823 0.056 0.000 0.995 70 V HN 0.167 nan 8.190 nan 0.000 0.429 71 G N 2.363 111.176 108.800 0.023 0.000 2.467 71 G HA2 0.550 4.510 3.960 0.000 0.000 0.257 71 G HA3 0.550 4.510 3.960 0.000 0.000 0.257 71 G C -0.710 174.217 174.900 0.046 0.000 1.227 71 G CA -0.210 44.903 45.100 0.022 0.000 0.835 71 G HN 0.732 nan 8.290 nan 0.000 0.556 72 V N 1.227 121.185 119.914 0.073 0.000 2.841 72 V HA 0.484 4.604 4.120 0.000 0.000 0.310 72 V C -0.530 175.676 176.094 0.187 0.000 1.090 72 V CA -0.992 61.385 62.300 0.129 0.000 0.930 72 V CB 2.051 33.990 31.823 0.194 0.000 1.014 72 V HN 0.833 nan 8.190 nan 0.000 0.425 73 E N 3.094 123.353 120.200 0.098 0.000 2.199 73 E HA 0.628 4.978 4.350 0.000 0.000 0.269 73 E C -1.094 175.396 176.600 -0.184 0.000 0.899 73 E CA -0.984 55.426 56.400 0.017 0.000 0.772 73 E CB 2.695 32.383 29.700 -0.020 0.000 1.155 73 E HN 0.379 nan 8.360 nan 0.000 0.408 74 R N 2.152 122.369 120.500 -0.472 0.000 2.711 74 R HA 0.563 4.903 4.340 0.000 0.000 0.284 74 R C -0.568 175.116 176.300 -1.025 0.000 0.968 74 R CA -0.746 54.791 56.100 -0.937 0.000 0.924 74 R CB 1.532 30.803 30.300 -1.714 0.000 1.162 74 R HN 0.564 nan 8.270 nan 0.000 0.465 75 I N 3.424 123.418 120.570 -0.960 0.000 2.389 75 I HA 0.397 4.567 4.170 0.000 0.000 0.288 75 I C -0.629 174.987 176.117 -0.836 0.000 0.999 75 I CA -0.526 60.300 61.300 -0.790 0.000 1.129 75 I CB 1.123 38.890 38.000 -0.389 0.000 1.288 75 I HN 0.340 nan 8.210 nan 0.000 0.444 76 F N 6.255 125.845 119.950 -0.601 0.000 2.493 76 F HA 0.360 4.887 4.527 -0.000 0.000 0.329 76 F C -1.673 173.984 175.800 -0.238 0.000 1.126 76 F CA -1.873 55.836 58.000 -0.485 0.000 0.937 76 F CB 1.823 40.393 39.000 -0.717 0.000 1.146 76 F HN 0.262 nan 8.300 nan 0.000 0.442 77 P HA -0.199 nan 4.420 nan 0.000 0.221 77 P C 1.131 178.576 177.300 0.240 0.000 1.141 77 P CA 1.483 64.641 63.100 0.096 0.000 0.794 77 P CB 0.214 31.925 31.700 0.018 0.000 0.764 78 L N -4.299 117.146 121.223 0.370 0.000 4.696 78 L HA -0.256 4.084 4.340 0.000 0.000 0.425 78 L C -0.993 175.688 176.870 -0.316 0.000 1.115 78 L CA 0.691 55.640 54.840 0.181 0.000 0.996 78 L CB -1.523 40.629 42.059 0.155 0.000 2.077 78 L HN 0.285 nan 8.230 nan 0.000 0.792 79 H N -1.918 117.194 119.070 0.069 0.000 3.181 79 H HA 0.585 5.141 4.556 0.000 0.000 0.331 79 H C 0.266 175.595 175.328 0.002 0.000 0.988 79 H CA 0.341 56.429 56.048 0.066 0.000 1.449 79 H CB 1.738 31.588 29.762 0.148 0.000 1.749 79 H HN 0.118 nan 8.280 nan 0.000 0.501 80 S N 2.585 118.316 115.700 0.052 0.000 1.188 80 S HA -0.109 4.361 4.470 0.000 0.000 0.254 80 S C -1.915 172.624 174.600 -0.102 0.000 0.544 80 S CA 0.211 58.416 58.200 0.008 0.000 0.919 80 S CB -1.569 61.659 63.200 0.047 0.000 0.744 80 S HN 0.529 nan 8.310 nan 0.000 0.488 81 P HA 0.517 nan 4.420 nan 0.000 0.227 81 P C -1.283 175.918 177.300 -0.165 0.000 1.801 81 P CA 0.057 62.974 63.100 -0.304 0.000 0.971 81 P CB -0.158 31.160 31.700 -0.638 0.000 1.653 82 L N 0.177 121.337 121.223 -0.104 0.000 2.298 82 L HA 0.390 4.730 4.340 0.000 0.000 0.284 82 L C 1.400 178.266 176.870 -0.007 0.000 1.013 82 L CA -0.582 54.239 54.840 -0.032 0.000 0.824 82 L CB 0.756 42.768 42.059 -0.078 0.000 1.221 82 L HN -0.030 nan 8.230 nan 0.000 0.418 83 I N 1.022 121.601 120.570 0.016 0.000 3.527 83 I HA 0.080 4.250 4.170 0.000 0.000 0.210 83 I C 0.920 177.033 176.117 -0.005 0.000 1.029 83 I CA -0.230 61.076 61.300 0.010 0.000 1.433 83 I CB -0.396 37.615 38.000 0.019 0.000 1.300 83 I HN 0.688 nan 8.210 nan 0.000 0.418 84 Q N 1.406 121.202 119.800 -0.007 0.000 2.584 84 Q HA 0.131 4.471 4.340 0.000 0.000 0.218 84 Q C -0.070 175.909 176.000 -0.035 0.000 1.079 84 Q CA -0.376 55.416 55.803 -0.018 0.000 1.008 84 Q CB 0.726 29.455 28.738 -0.015 0.000 1.267 84 Q HN 0.567 nan 8.270 nan 0.000 0.586 85 K N 0.336 120.705 120.400 -0.052 0.000 2.684 85 K HA 0.280 4.600 4.320 0.000 0.000 0.189 85 K C -0.442 176.088 176.600 -0.116 0.000 1.154 85 K CA -0.240 55.993 56.287 -0.091 0.000 1.109 85 K CB 0.633 33.067 32.500 -0.111 0.000 0.826 85 K HN 0.799 nan 8.250 nan 0.000 0.501 86 I N 2.830 123.357 120.570 -0.072 0.000 2.752 86 I HA -0.059 4.111 4.170 0.000 0.000 0.287 86 I C -0.162 175.910 176.117 -0.075 0.000 1.188 86 I CA 0.305 61.569 61.300 -0.061 0.000 1.427 86 I CB 0.462 38.441 38.000 -0.034 0.000 1.365 86 I HN 0.312 nan 8.210 nan 0.000 0.585 87 D N 6.390 126.749 120.400 -0.068 0.000 2.326 87 D HA 0.319 4.959 4.640 0.000 0.000 0.251 87 D C 0.367 176.644 176.300 -0.039 0.000 1.023 87 D CA -0.463 53.493 54.000 -0.074 0.000 0.966 87 D CB 1.592 42.350 40.800 -0.069 0.000 1.156 87 D HN 0.395 nan 8.370 nan 0.000 0.494 88 I N -0.356 120.194 120.570 -0.033 0.000 3.578 88 I HA 0.099 4.269 4.170 0.000 0.000 0.238 88 I C 0.066 176.176 176.117 -0.012 0.000 1.080 88 I CA 0.029 61.316 61.300 -0.022 0.000 1.538 88 I CB 0.393 38.379 38.000 -0.024 0.000 1.477 88 I HN 0.202 nan 8.210 nan 0.000 0.464 89 V N 2.134 122.044 119.914 -0.006 0.000 2.357 89 V HA 0.239 4.359 4.120 0.000 0.000 0.281 89 V C -0.094 176.007 176.094 0.013 0.000 1.015 89 V CA -0.468 61.834 62.300 0.002 0.000 0.827 89 V CB 1.109 32.932 31.823 0.002 0.000 1.018 89 V HN 0.320 nan 8.190 nan 0.000 0.432 90 Q N 4.559 124.370 119.800 0.019 0.000 2.962 90 Q HA 0.111 4.451 4.340 0.000 0.000 0.251 90 Q C 0.911 176.929 176.000 0.029 0.000 1.380 90 Q CA 0.112 55.935 55.803 0.034 0.000 0.926 90 Q CB 0.032 28.793 28.738 0.038 0.000 1.704 90 Q HN 0.839 nan 8.270 nan 0.000 0.563 91 R N -1.450 119.067 120.500 0.028 0.000 2.647 91 R HA 0.698 5.038 4.340 0.000 0.000 0.124 91 R C 1.085 177.406 176.300 0.034 0.000 1.294 91 R CA -0.026 56.090 56.100 0.027 0.000 1.060 91 R CB -0.345 29.967 30.300 0.020 0.000 1.282 91 R HN 0.180 nan 8.270 nan 0.000 0.430 92 G N -0.011 108.809 108.800 0.034 0.000 2.708 92 G HA2 -0.452 3.508 3.960 0.000 0.000 0.229 92 G HA3 -0.452 3.508 3.960 0.000 0.000 0.229 92 G C 0.878 175.807 174.900 0.049 0.000 1.236 92 G CA 1.287 46.413 45.100 0.043 0.000 0.749 92 G HN 0.839 nan 8.290 nan 0.000 0.515 93 R N -0.515 120.009 120.500 0.041 0.000 1.206 93 R HA -0.189 4.151 4.340 0.000 0.000 0.020 93 R C 1.128 177.456 176.300 0.048 0.000 0.960 93 R CA 3.411 59.534 56.100 0.039 0.000 1.963 93 R CB -1.828 28.493 30.300 0.035 0.000 0.163 93 R HN 2.806 nan 8.270 nan 0.000 0.724 94 A N 0.152 123.013 122.820 0.067 0.000 2.277 94 A HA -0.175 4.145 4.320 0.000 0.000 0.627 94 A C 0.521 178.145 177.584 0.066 0.000 0.242 94 A CA 1.131 53.222 52.037 0.090 0.000 0.209 94 A CB -0.365 18.684 19.000 0.080 0.000 3.637 94 A HN 0.558 nan 8.150 nan 0.000 0.501 95 R N 1.518 122.058 120.500 0.067 0.000 2.334 95 R HA 0.075 4.415 4.340 0.000 0.000 0.216 95 R C 0.967 177.287 176.300 0.033 0.000 0.905 95 R CA 1.063 57.183 56.100 0.033 0.000 1.064 95 R CB 0.124 30.428 30.300 0.007 0.000 1.046 95 R HN 0.918 nan 8.270 nan 0.000 0.508 96 R N -1.989 118.548 120.500 0.062 0.000 2.885 96 R HA 0.703 5.043 4.340 0.000 0.000 0.260 96 R C -0.003 176.328 176.300 0.052 0.000 1.107 96 R CA -0.362 55.772 56.100 0.057 0.000 0.978 96 R CB 0.818 31.162 30.300 0.073 0.000 1.227 96 R HN -0.181 nan 8.270 nan 0.000 0.473 97 A N 1.054 123.892 122.820 0.031 0.000 1.908 97 A HA 0.172 4.492 4.320 0.000 0.000 0.217 97 A C -0.020 177.537 177.584 -0.046 0.000 1.378 97 A CA 0.567 52.605 52.037 0.002 0.000 0.613 97 A CB -0.377 18.625 19.000 0.004 0.000 1.053 97 A HN 0.480 nan 8.150 nan 0.000 0.484 98 K N 1.326 121.673 120.400 -0.088 0.000 2.383 98 K HA 0.343 4.663 4.320 0.000 0.000 0.286 98 K C -0.905 175.529 176.600 -0.276 0.000 1.051 98 K CA -0.111 55.986 56.287 -0.318 0.000 0.974 98 K CB 0.340 32.620 32.500 -0.366 0.000 0.968 98 K HN 0.397 nan 8.250 nan 0.000 0.475 99 L N 0.519 121.527 121.223 -0.359 0.000 2.892 99 L HA 0.346 4.686 4.340 0.000 0.000 0.251 99 L C 0.186 176.869 176.870 -0.311 0.000 1.339 99 L CA -0.439 54.312 54.840 -0.148 0.000 0.900 99 L CB -0.526 41.483 42.059 -0.084 0.000 1.246 99 L HN 0.381 nan 8.230 nan 0.000 0.524 100 Y N -0.169 120.128 120.300 -0.004 0.000 2.483 100 Y HA -0.204 4.346 4.550 0.000 0.000 0.291 100 Y C 2.127 178.001 175.900 -0.044 0.000 1.143 100 Y CA 1.348 59.428 58.100 -0.032 0.000 1.289 100 Y CB -0.746 37.731 38.460 0.028 0.000 0.983 100 Y HN 0.584 nan 8.280 nan 0.000 0.556 101 F N 0.471 120.510 119.950 0.149 0.000 2.307 101 F HA -0.199 4.328 4.527 -0.000 0.000 0.301 101 F C 1.946 177.789 175.800 0.071 0.000 1.076 101 F CA 0.806 58.866 58.000 0.100 0.000 1.383 101 F CB -1.250 37.791 39.000 0.068 0.000 1.055 101 F HN 0.158 nan 8.300 nan 0.000 0.526 102 I N 0.512 120.768 120.570 -0.523 0.000 2.493 102 I HA -0.144 4.026 4.170 0.000 0.000 0.254 102 I C 2.251 178.316 176.117 -0.087 0.000 1.160 102 I CA 0.958 62.054 61.300 -0.340 0.000 1.445 102 I CB -0.493 37.236 38.000 -0.452 0.000 1.086 102 I HN 0.094 nan 8.210 nan 0.000 0.433 103 R N 1.689 122.165 120.500 -0.040 0.000 2.080 103 R HA -0.107 4.233 4.340 0.000 0.000 0.236 103 R C 1.974 178.290 176.300 0.027 0.000 1.137 103 R CA 1.889 57.992 56.100 0.005 0.000 0.943 103 R CB -1.085 29.233 30.300 0.031 0.000 0.846 103 R HN 0.403 nan 8.270 nan 0.000 0.431 104 N N 0.396 119.129 118.700 0.054 0.000 2.443 104 N HA -0.038 4.702 4.740 0.000 0.000 0.184 104 N C -0.053 175.492 175.510 0.058 0.000 1.037 104 N CA 0.994 54.080 53.050 0.059 0.000 0.896 104 N CB 0.267 38.802 38.487 0.080 0.000 0.959 104 N HN 0.208 nan 8.380 nan 0.000 0.442 105 L N 0.301 121.564 121.223 0.066 0.000 2.491 105 L HA 0.137 4.477 4.340 0.000 0.000 0.260 105 L C -0.674 176.231 176.870 0.059 0.000 1.200 105 L CA -0.353 54.527 54.840 0.067 0.000 0.882 105 L CB 1.110 43.224 42.059 0.091 0.000 1.058 105 L HN -0.096 nan 8.230 nan 0.000 0.487 106 S N -0.369 115.349 115.700 0.029 0.000 2.718 106 S HA 0.948 5.418 4.470 0.000 0.000 0.300 106 S C -0.387 174.222 174.600 0.015 0.000 1.117 106 S CA 0.253 58.461 58.200 0.013 0.000 1.002 106 S CB 2.825 66.020 63.200 -0.008 0.000 1.092 106 S HN 0.676 nan 8.310 nan 0.000 0.542 107 D N 1.193 121.598 120.400 0.008 0.000 5.497 107 D HA -0.145 4.495 4.640 0.000 0.000 0.316 107 D C 0.960 177.262 176.300 0.004 0.000 1.927 107 D CA 0.247 54.250 54.000 0.005 0.000 0.796 107 D CB -0.927 39.880 40.800 0.011 0.000 2.658 107 D HN 0.648 nan 8.370 nan 0.000 0.491 108 R N 1.238 121.744 120.500 0.011 0.000 2.195 108 R HA 0.334 4.674 4.340 0.000 0.000 0.197 108 R C 1.829 178.144 176.300 0.025 0.000 0.990 108 R CA 0.848 56.955 56.100 0.013 0.000 1.048 108 R CB -0.159 30.147 30.300 0.011 0.000 0.997 108 R HN 0.259 nan 8.270 nan 0.000 0.502 109 E N 1.311 121.531 120.200 0.033 0.000 2.147 109 E HA -0.207 4.143 4.350 0.000 0.000 0.199 109 E C 1.804 178.446 176.600 0.070 0.000 1.005 109 E CA 1.658 58.089 56.400 0.052 0.000 0.810 109 E CB -0.100 29.637 29.700 0.061 0.000 0.736 109 E HN 0.335 nan 8.360 nan 0.000 0.460 110 I N 1.262 121.865 120.570 0.055 0.000 2.052 110 I HA -0.312 3.858 4.170 0.000 0.000 0.235 110 I C 2.349 178.494 176.117 0.048 0.000 1.046 110 I CA 1.727 63.057 61.300 0.050 0.000 1.308 110 I CB -1.166 36.839 38.000 0.008 0.000 1.031 110 I HN 0.201 nan 8.210 nan 0.000 0.395 111 R N 1.400 121.917 120.500 0.028 0.000 2.355 111 R HA -0.166 4.174 4.340 0.000 0.000 0.219 111 R C 1.909 178.228 176.300 0.032 0.000 1.107 111 R CA 1.219 57.333 56.100 0.024 0.000 1.021 111 R CB -0.614 29.693 30.300 0.011 0.000 0.852 111 R HN 0.532 nan 8.270 nan 0.000 0.475 112 R N 0.543 121.068 120.500 0.041 0.000 2.282 112 R HA 0.197 4.537 4.340 0.000 0.000 0.195 112 R C 1.318 177.651 176.300 0.054 0.000 0.909 112 R CA 0.267 56.391 56.100 0.040 0.000 1.039 112 R CB 0.060 30.379 30.300 0.032 0.000 1.015 112 R HN 0.059 nan 8.270 nan 0.000 0.513 113 K N 0.701 121.152 120.400 0.085 0.000 2.166 113 K HA 0.212 4.532 4.320 0.000 0.000 0.201 113 K C 0.105 176.777 176.600 0.119 0.000 1.052 113 K CA 0.548 56.906 56.287 0.119 0.000 0.969 113 K CB 0.263 32.900 32.500 0.228 0.000 0.761 113 K HN 0.099 nan 8.250 nan 0.000 0.459 114 L N 2.597 123.882 121.223 0.103 0.000 2.407 114 L HA 0.220 4.560 4.340 0.000 0.000 0.261 114 L C 0.834 177.733 176.870 0.048 0.000 1.108 114 L CA -0.619 54.266 54.840 0.076 0.000 0.995 114 L CB 0.256 42.349 42.059 0.057 0.000 1.349 114 L HN 0.080 nan 8.230 nan 0.000 0.423 115 R N 1.988 122.514 120.500 0.043 0.000 2.234 115 R HA 0.507 4.847 4.340 0.000 0.000 0.102 115 R C 0.017 176.333 176.300 0.026 0.000 0.560 115 R CA 0.151 56.269 56.100 0.029 0.000 1.847 115 R CB 0.215 30.530 30.300 0.025 0.000 0.534 115 R HN 0.515 nan 8.270 nan 0.000 0.684 116 A N 0.583 123.415 122.820 0.021 0.000 2.374 116 A HA 0.240 4.560 4.320 0.000 0.000 0.305 116 A C -1.289 176.305 177.584 0.018 0.000 1.053 116 A CA -0.588 51.459 52.037 0.018 0.000 0.726 116 A CB 1.242 20.250 19.000 0.013 0.000 1.229 116 A HN 0.477 nan 8.150 nan 0.000 0.431 117 D N 2.107 122.519 120.400 0.019 0.000 2.483 117 D HA 0.186 4.826 4.640 0.000 0.000 0.220 117 D C 1.228 177.536 176.300 0.015 0.000 1.173 117 D CA -0.071 53.941 54.000 0.019 0.000 0.964 117 D CB 0.275 41.089 40.800 0.022 0.000 1.046 117 D HN 0.574 nan 8.370 nan 0.000 0.517 118 R N 2.221 122.728 120.500 0.012 0.000 2.073 118 R HA -0.131 4.209 4.340 0.000 0.000 0.234 118 R C 2.037 178.343 176.300 0.009 0.000 1.134 118 R CA 0.897 57.003 56.100 0.010 0.000 0.952 118 R CB 0.049 30.354 30.300 0.008 0.000 0.850 118 R HN 0.346 nan 8.270 nan 0.000 0.433 119 K N 0.861 121.266 120.400 0.009 0.000 2.077 119 K HA -0.247 4.073 4.320 0.000 0.000 0.213 119 K C 2.005 178.610 176.600 0.009 0.000 1.051 119 K CA 1.835 58.127 56.287 0.008 0.000 0.929 119 K CB 0.007 32.512 32.500 0.008 0.000 0.715 119 K HN 0.153 nan 8.250 nan 0.000 0.451 120 R N -0.250 120.257 120.500 0.011 0.000 2.112 120 R HA 0.108 4.448 4.340 0.000 0.000 0.216 120 R C 2.425 178.733 176.300 0.013 0.000 1.080 120 R CA 0.476 56.584 56.100 0.013 0.000 0.996 120 R CB -0.058 30.252 30.300 0.017 0.000 0.902 120 R HN 0.237 nan 8.270 nan 0.000 0.449 121 I N 1.722 122.300 120.570 0.013 0.000 2.208 121 I HA -0.289 3.881 4.170 0.000 0.000 0.245 121 I C 1.378 177.500 176.117 0.008 0.000 1.097 121 I CA 1.695 63.001 61.300 0.011 0.000 1.363 121 I CB -0.536 37.470 38.000 0.009 0.000 1.051 121 I HN 0.169 nan 8.210 nan 0.000 0.413 122 D N 0.488 120.893 120.400 0.008 0.000 2.084 122 D HA -0.195 4.445 4.640 0.000 0.000 0.196 122 D C 2.226 178.529 176.300 0.006 0.000 0.985 122 D CA 1.191 55.195 54.000 0.006 0.000 0.826 122 D CB -0.297 40.506 40.800 0.005 0.000 0.978 122 D HN 0.547 nan 8.370 nan 0.000 0.456 123 Q N 0.627 120.431 119.800 0.006 0.000 2.291 123 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 123 Q C 0.982 176.985 176.000 0.006 0.000 0.976 123 Q CA 1.112 56.918 55.803 0.006 0.000 0.875 123 Q CB -0.143 28.598 28.738 0.006 0.000 0.927 123 Q HN 0.149 nan 8.270 nan 0.000 0.450 124 D N 1.101 121.506 120.400 0.008 0.000 2.077 124 D HA -0.114 4.526 4.640 0.000 0.000 0.196 124 D C 2.014 178.318 176.300 0.005 0.000 0.986 124 D CA 1.026 55.031 54.000 0.008 0.000 0.829 124 D CB -0.098 40.708 40.800 0.009 0.000 0.983 124 D HN 0.146 nan 8.370 nan 0.000 0.453 125 R N 0.924 121.427 120.500 0.004 0.000 2.096 125 R HA -0.069 4.271 4.340 0.000 0.000 0.240 125 R C 2.227 178.529 176.300 0.003 0.000 1.139 125 R CA 1.230 57.332 56.100 0.003 0.000 0.952 125 R CB -1.293 29.009 30.300 0.003 0.000 0.854 125 R HN 0.196 nan 8.270 nan 0.000 0.436 126 A N 1.478 124.300 122.820 0.003 0.000 2.042 126 A HA -0.097 4.223 4.320 0.000 0.000 0.222 126 A C 1.491 179.076 177.584 0.003 0.000 1.167 126 A CA 1.544 53.583 52.037 0.003 0.000 0.649 126 A CB -0.453 18.549 19.000 0.003 0.000 0.809 126 A HN 0.345 nan 8.150 nan 0.000 0.457 127 A N 0.701 123.523 122.820 0.003 0.000 3.063 127 A HA 0.434 4.754 4.320 0.000 0.000 0.263 127 A C 0.504 178.089 177.584 0.002 0.000 1.736 127 A CA 0.285 52.323 52.037 0.003 0.000 1.408 127 A CB -0.630 18.372 19.000 0.004 0.000 1.108 127 A HN 0.508 nan 8.150 nan 0.000 0.621 128 E N -0.157 120.044 120.200 0.002 0.000 2.501 128 E HA 0.114 4.464 4.350 0.000 0.000 0.201 128 E C 0.731 177.332 176.600 0.001 0.000 1.016 128 E CA -0.484 55.917 56.400 0.001 0.000 0.920 128 E CB -0.105 29.596 29.700 0.001 0.000 1.023 128 E HN 0.290 nan 8.360 nan 0.000 0.474 129 R N 2.272 122.772 120.500 0.001 0.000 3.147 129 R HA 0.083 4.423 4.340 0.000 0.000 0.230 129 R C -0.065 176.236 176.300 0.001 0.000 1.549 129 R CA 0.190 56.290 56.100 0.001 0.000 1.025 129 R CB -1.288 29.013 30.300 0.001 0.000 1.180 129 R HN 0.249 nan 8.270 nan 0.000 0.575 130 A N 2.713 125.533 122.820 0.001 0.000 2.701 130 A HA 0.516 4.836 4.320 0.000 0.000 0.297 130 A C 0.490 178.075 177.584 0.001 0.000 1.197 130 A CA 0.030 52.068 52.037 0.001 0.000 0.963 130 A CB 0.002 19.003 19.000 0.000 0.000 1.175 130 A HN 0.682 nan 8.150 nan 0.000 0.531 131 A N 0.943 123.764 122.820 0.001 0.000 2.603 131 A HA 0.302 4.622 4.320 0.000 0.000 0.235 131 A C 0.549 178.133 177.584 0.000 0.000 1.035 131 A CA 0.721 52.759 52.037 0.000 0.000 0.755 131 A CB -0.016 18.984 19.000 0.001 0.000 0.954 131 A HN 0.613 nan 8.150 nan 0.000 0.511 132 K N 0.000 120.400 120.400 0.000 0.000 2.780 132 K HA 0.000 4.320 4.320 0.000 0.000 0.191 132 K CA 0.000 56.287 56.287 0.000 0.000 0.838 132 K CB 0.000 32.500 32.500 0.000 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543