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 3kdq_1_C DATA FIRST_RESID -1 DATA SEQUENCE NAXYLAEALA QRVEAQRRYS ELNQLLLDVA KVQEGDQPAE NPHEILTELE DATA SEQUENCE ELTTRINDLV RRINRTNSVT EFSEGXTLAD ALSVRDALLK KRTLYSDLAD DATA SEQUENCE QLTSRQDRYS RSEIKYVATX DAREIRKKAD LAAKEYRQLD VDIQRLNWQT DATA SEQUENCE ELQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.496 175.510 -0.023 0.000 1.280 -1 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 -1 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 3 L N 2.451 123.684 121.223 0.015 0.000 2.081 3 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 3 L C 1.990 178.722 176.870 -0.230 0.000 1.080 3 L CA 2.748 57.532 54.840 -0.093 0.000 0.754 3 L CB -0.681 41.331 42.059 -0.078 0.000 0.893 3 L HN 0.845 nan 8.230 nan 0.000 0.433 4 A N -0.638 121.914 122.820 -0.447 0.000 1.883 4 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 4 A C 2.138 179.361 177.584 -0.602 0.000 1.186 4 A CA 1.939 53.499 52.037 -0.794 0.000 0.624 4 A CB -0.699 17.088 19.000 -2.021 0.000 0.822 4 A HN 0.642 nan 8.150 nan 0.000 0.444 5 E N -0.210 119.684 120.200 -0.509 0.000 2.085 5 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 5 E C 2.326 178.847 176.600 -0.132 0.000 0.994 5 E CA 0.998 57.260 56.400 -0.229 0.000 0.801 5 E CB -0.357 29.285 29.700 -0.098 0.000 0.743 5 E HN 0.627 nan 8.360 nan 0.000 0.453 6 A N 1.223 123.968 122.820 -0.124 0.000 1.908 6 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 6 A C 2.121 179.658 177.584 -0.078 0.000 1.181 6 A CA 1.235 53.224 52.037 -0.081 0.000 0.627 6 A CB -0.498 18.461 19.000 -0.068 0.000 0.818 6 A HN 0.103 nan 8.150 nan 0.000 0.445 7 L N -0.496 120.663 121.223 -0.107 0.000 2.083 7 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 7 L C 2.955 179.792 176.870 -0.055 0.000 1.083 7 L CA 1.818 56.608 54.840 -0.082 0.000 0.752 7 L CB -1.252 40.745 42.059 -0.103 0.000 0.899 7 L HN 0.424 nan 8.230 nan 0.000 0.433 8 A N -1.396 121.388 122.820 -0.060 0.000 1.855 8 A HA -0.240 4.080 4.320 -0.000 0.000 0.215 8 A C 2.246 179.826 177.584 -0.006 0.000 1.191 8 A CA 1.448 53.476 52.037 -0.015 0.000 0.613 8 A CB -0.513 18.492 19.000 0.008 0.000 0.829 8 A HN 0.472 nan 8.150 nan 0.000 0.442 9 Q N -0.973 118.818 119.800 -0.015 0.000 2.112 9 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 9 Q C 2.425 178.421 176.000 -0.007 0.000 0.987 9 Q CA 1.741 57.540 55.803 -0.007 0.000 0.858 9 Q CB -0.211 28.520 28.738 -0.012 0.000 0.905 9 Q HN 0.636 nan 8.270 nan 0.000 0.420 10 R N 0.025 120.514 120.500 -0.019 0.000 2.097 10 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 10 R C 2.231 178.523 176.300 -0.012 0.000 1.135 10 R CA 1.758 57.845 56.100 -0.021 0.000 0.934 10 R CB -0.461 29.820 30.300 -0.031 0.000 0.846 10 R HN 0.137 nan 8.270 nan 0.000 0.431 11 V N 1.168 121.077 119.914 -0.008 0.000 2.278 11 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 11 V C 2.343 178.445 176.094 0.014 0.000 1.062 11 V CA 2.380 64.681 62.300 0.002 0.000 1.038 11 V CB -0.597 31.230 31.823 0.008 0.000 0.646 11 V HN 0.463 nan 8.190 nan 0.000 0.447 12 E N 0.350 120.560 120.200 0.017 0.000 2.038 12 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 12 E C 2.131 178.751 176.600 0.034 0.000 1.000 12 E CA 1.892 58.308 56.400 0.026 0.000 0.803 12 E CB -0.581 29.134 29.700 0.025 0.000 0.750 12 E HN 0.529 nan 8.360 nan 0.000 0.448 13 A N 0.706 123.544 122.820 0.029 0.000 1.865 13 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 13 A C 2.150 179.775 177.584 0.069 0.000 1.191 13 A CA 2.065 54.129 52.037 0.045 0.000 0.623 13 A CB -0.830 18.187 19.000 0.029 0.000 0.826 13 A HN 0.440 nan 8.150 nan 0.000 0.444 14 Q N -0.969 118.849 119.800 0.030 0.000 2.297 14 Q HA -0.196 4.144 4.340 -0.000 0.000 0.208 14 Q C 2.220 178.274 176.000 0.090 0.000 0.981 14 Q CA 1.370 57.186 55.803 0.023 0.000 0.876 14 Q CB -0.249 28.466 28.738 -0.038 0.000 0.921 14 Q HN 0.711 nan 8.270 nan 0.000 0.446 15 R N 1.139 121.681 120.500 0.070 0.000 2.062 15 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 15 R C 2.266 178.614 176.300 0.080 0.000 1.125 15 R CA 0.677 56.817 56.100 0.067 0.000 0.966 15 R CB 0.118 30.444 30.300 0.044 0.000 0.861 15 R HN 0.131 nan 8.270 nan 0.000 0.433 16 R N -0.607 119.940 120.500 0.078 0.000 2.083 16 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 16 R C 2.263 178.615 176.300 0.087 0.000 1.137 16 R CA 2.045 58.185 56.100 0.067 0.000 0.951 16 R CB -0.721 29.614 30.300 0.059 0.000 0.851 16 R HN 0.331 nan 8.270 nan 0.000 0.434 17 Y N 1.205 121.505 120.300 -0.000 0.000 2.053 17 Y HA -0.340 4.210 4.550 0.000 0.000 0.277 17 Y C 2.845 178.744 175.900 -0.003 0.000 1.159 17 Y CA 2.174 60.273 58.100 -0.002 0.000 1.125 17 Y CB -0.518 37.940 38.460 -0.002 0.000 0.969 17 Y HN 0.029 nan 8.280 nan 0.000 0.492 18 S N -0.335 115.540 115.700 0.292 0.000 2.387 18 S HA -0.268 4.202 4.470 -0.000 0.000 0.230 18 S C 1.859 176.478 174.600 0.033 0.000 1.035 18 S CA 1.947 60.250 58.200 0.171 0.000 1.014 18 S CB -0.475 62.808 63.200 0.138 0.000 0.836 18 S HN 0.708 nan 8.310 nan 0.000 0.466 19 E N -0.191 120.022 120.200 0.022 0.000 2.028 19 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 19 E C 2.102 178.675 176.600 -0.045 0.000 0.984 19 E CA 1.079 57.475 56.400 -0.006 0.000 0.800 19 E CB -0.199 29.505 29.700 0.007 0.000 0.758 19 E HN 0.334 nan 8.360 nan 0.000 0.448 20 L N 1.865 123.045 121.223 -0.072 0.000 2.013 20 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 20 L C 2.146 178.919 176.870 -0.162 0.000 1.073 20 L CA 1.530 56.302 54.840 -0.113 0.000 0.753 20 L CB -1.028 40.952 42.059 -0.132 0.000 0.890 20 L HN 0.152 nan 8.230 nan 0.000 0.432 21 N N -0.722 117.828 118.700 -0.251 0.000 2.060 21 N HA -0.251 4.489 4.740 -0.000 0.000 0.195 21 N C 1.928 177.365 175.510 -0.121 0.000 1.028 21 N CA 1.359 54.261 53.050 -0.247 0.000 0.861 21 N CB -0.101 38.218 38.487 -0.280 0.000 1.029 21 N HN 0.261 nan 8.380 nan 0.000 0.428 22 Q N 0.421 120.173 119.800 -0.079 0.000 1.993 22 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 22 Q C 2.096 178.066 176.000 -0.050 0.000 0.984 22 Q CA 1.036 56.811 55.803 -0.046 0.000 0.837 22 Q CB -1.052 27.670 28.738 -0.026 0.000 0.902 22 Q HN 0.432 nan 8.270 nan 0.000 0.423 23 L N 0.116 121.307 121.223 -0.053 0.000 1.971 23 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 23 L C 2.234 179.070 176.870 -0.056 0.000 1.072 23 L CA 1.811 56.623 54.840 -0.048 0.000 0.758 23 L CB -1.232 40.799 42.059 -0.047 0.000 0.889 23 L HN 0.393 nan 8.230 nan 0.000 0.433 24 L N -0.727 120.451 121.223 -0.075 0.000 2.011 24 L HA -0.311 4.029 4.340 -0.000 0.000 0.225 24 L C 2.450 179.277 176.870 -0.071 0.000 1.084 24 L CA 2.326 57.116 54.840 -0.084 0.000 0.791 24 L CB -0.803 41.193 42.059 -0.106 0.000 0.898 24 L HN 0.353 nan 8.230 nan 0.000 0.440 25 L N -0.984 120.201 121.223 -0.063 0.000 2.042 25 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 25 L C 2.275 179.122 176.870 -0.039 0.000 1.076 25 L CA 1.497 56.308 54.840 -0.048 0.000 0.749 25 L CB -0.862 41.174 42.059 -0.039 0.000 0.893 25 L HN 0.331 nan 8.230 nan 0.000 0.432 26 D N -0.508 119.870 120.400 -0.036 0.000 2.097 26 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 26 D C 2.138 178.421 176.300 -0.030 0.000 0.989 26 D CA 1.125 55.108 54.000 -0.028 0.000 0.827 26 D CB -0.159 40.626 40.800 -0.024 0.000 0.966 26 D HN 0.087 nan 8.370 nan 0.000 0.456 27 V N 0.785 120.677 119.914 -0.037 0.000 3.510 27 V HA 0.022 4.142 4.120 -0.000 0.000 0.270 27 V C 1.970 178.035 176.094 -0.048 0.000 1.201 27 V CA 0.864 63.141 62.300 -0.039 0.000 1.166 27 V CB -0.285 31.512 31.823 -0.043 0.000 0.825 27 V HN 0.135 nan 8.190 nan 0.000 0.484 28 A N -0.518 122.272 122.820 -0.051 0.000 2.119 28 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 28 A C 1.152 178.712 177.584 -0.040 0.000 1.153 28 A CA 0.834 52.836 52.037 -0.058 0.000 0.692 28 A CB 0.002 18.968 19.000 -0.056 0.000 0.799 28 A HN 0.500 nan 8.150 nan 0.000 0.458 29 K N -1.332 119.051 120.400 -0.029 0.000 2.395 29 K HA 0.662 4.982 4.320 -0.000 0.000 0.247 29 K C -1.638 174.953 176.600 -0.016 0.000 0.973 29 K CA -0.548 55.728 56.287 -0.019 0.000 0.828 29 K CB 2.552 35.044 32.500 -0.015 0.000 1.272 29 K HN 0.002 nan 8.250 nan 0.000 0.439 30 V N 1.174 121.082 119.914 -0.010 0.000 3.087 30 V HA 0.168 4.288 4.120 -0.000 0.000 0.306 30 V C -1.323 174.768 176.094 -0.004 0.000 1.187 30 V CA -0.776 61.520 62.300 -0.007 0.000 0.999 30 V CB 2.390 34.211 31.823 -0.004 0.000 1.049 30 V HN 0.735 nan 8.190 nan 0.000 0.431 31 Q N 2.560 122.359 119.800 -0.003 0.000 2.283 31 Q HA -0.001 4.339 4.340 -0.000 0.000 0.301 31 Q C 1.046 177.047 176.000 0.000 0.000 1.063 31 Q CA 0.918 56.720 55.803 -0.002 0.000 0.952 31 Q CB 0.713 29.450 28.738 -0.001 0.000 1.166 31 Q HN 0.850 nan 8.270 nan 0.000 0.381 32 E N 2.824 123.024 120.200 0.000 0.000 2.113 32 E HA -0.302 4.048 4.350 -0.000 0.000 0.210 32 E C 1.718 178.320 176.600 0.002 0.000 1.040 32 E CA 1.738 58.139 56.400 0.002 0.000 0.847 32 E CB -0.211 29.489 29.700 0.001 0.000 0.755 32 E HN 0.924 nan 8.360 nan 0.000 0.459 33 G N 0.832 109.633 108.800 0.002 0.000 2.459 33 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 33 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 33 G C 0.531 175.433 174.900 0.003 0.000 1.183 33 G CA 1.437 46.538 45.100 0.002 0.000 0.776 33 G HN 0.582 nan 8.290 nan 0.000 0.552 34 D N -1.427 118.975 120.400 0.003 0.000 2.539 34 D HA 0.500 5.140 4.640 -0.000 0.000 0.276 34 D C 0.320 176.624 176.300 0.006 0.000 1.206 34 D CA -0.730 53.273 54.000 0.004 0.000 1.081 34 D CB 0.501 41.302 40.800 0.002 0.000 1.142 34 D HN 0.066 nan 8.370 nan 0.000 0.595 35 Q N -0.918 118.886 119.800 0.007 0.000 2.207 35 Q HA 0.422 4.762 4.340 -0.000 0.000 0.237 35 Q C -2.287 173.717 176.000 0.007 0.000 0.998 35 Q CA -1.780 54.030 55.803 0.010 0.000 0.951 35 Q CB 0.782 29.528 28.738 0.013 0.000 1.213 35 Q HN 0.371 nan 8.270 nan 0.000 0.499 36 P HA 0.152 nan 4.420 nan 0.000 0.279 36 P C -0.295 177.005 177.300 -0.001 0.000 1.239 36 P CA 0.033 63.133 63.100 -0.000 0.000 0.789 36 P CB 0.598 32.296 31.700 -0.003 0.000 0.933 37 A N 2.427 125.244 122.820 -0.005 0.000 2.032 37 A HA -0.145 4.175 4.320 -0.000 0.000 0.221 37 A C 0.740 178.321 177.584 -0.004 0.000 1.165 37 A CA 1.589 53.624 52.037 -0.004 0.000 0.645 37 A CB -0.435 18.561 19.000 -0.007 0.000 0.807 37 A HN 0.597 nan 8.150 nan 0.000 0.453 38 E N -0.878 119.318 120.200 -0.006 0.000 2.356 38 E HA 0.160 4.510 4.350 -0.000 0.000 0.275 38 E C -1.442 175.156 176.600 -0.003 0.000 0.904 38 E CA -0.788 55.609 56.400 -0.005 0.000 0.757 38 E CB 0.936 30.629 29.700 -0.012 0.000 1.232 38 E HN 0.302 nan 8.360 nan 0.000 0.442 39 N N 3.023 121.729 118.700 0.009 0.000 2.401 39 N HA 0.096 4.835 4.740 -0.000 0.000 0.255 39 N C -1.928 173.585 175.510 0.005 0.000 1.110 39 N CA -1.480 51.586 53.050 0.027 0.000 0.949 39 N CB 1.059 39.582 38.487 0.059 0.000 1.110 39 N HN 0.063 nan 8.380 nan 0.000 0.490 40 P HA -0.228 nan 4.420 nan 0.000 0.214 40 P C 1.037 178.245 177.300 -0.152 0.000 1.164 40 P CA 1.701 64.707 63.100 -0.156 0.000 0.942 40 P CB -0.086 31.431 31.700 -0.305 0.000 0.791 41 H N -0.686 118.374 119.070 -0.015 0.000 2.426 41 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 41 H C 1.958 177.278 175.328 -0.014 0.000 1.107 41 H CA 1.351 57.392 56.048 -0.013 0.000 1.298 41 H CB -0.433 29.324 29.762 -0.009 0.000 1.377 41 H HN 0.391 nan 8.280 nan 0.000 0.519 42 E N 0.543 120.799 120.200 0.094 0.000 2.028 42 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 42 E C 2.463 179.070 176.600 0.012 0.000 0.984 42 E CA 0.406 56.834 56.400 0.046 0.000 0.800 42 E CB 0.055 29.776 29.700 0.035 0.000 0.758 42 E HN 0.319 nan 8.360 nan 0.000 0.448 43 I N 1.421 121.985 120.570 -0.011 0.000 2.194 43 I HA -0.312 3.858 4.170 -0.000 0.000 0.246 43 I C 2.543 178.631 176.117 -0.049 0.000 1.093 43 I CA 0.928 62.206 61.300 -0.036 0.000 1.355 43 I CB -0.169 37.799 38.000 -0.053 0.000 1.046 43 I HN 0.213 nan 8.210 nan 0.000 0.413 44 L N 0.523 121.716 121.223 -0.050 0.000 2.012 44 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 44 L C 2.837 179.695 176.870 -0.020 0.000 1.073 44 L CA 2.463 57.274 54.840 -0.049 0.000 0.748 44 L CB -0.598 41.434 42.059 -0.045 0.000 0.891 44 L HN 0.472 nan 8.230 nan 0.000 0.431 45 T N -4.174 110.382 114.554 0.004 0.000 2.821 45 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 45 T C 1.632 176.336 174.700 0.008 0.000 1.046 45 T CA 1.116 63.223 62.100 0.013 0.000 1.139 45 T CB -0.369 68.513 68.868 0.024 0.000 0.871 45 T HN 0.357 nan 8.240 nan 0.000 0.454 46 E N 0.349 120.548 120.200 -0.001 0.000 2.130 46 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 46 E C 1.988 178.588 176.600 0.001 0.000 0.998 46 E CA 1.089 57.489 56.400 -0.001 0.000 0.806 46 E CB -0.201 29.492 29.700 -0.010 0.000 0.738 46 E HN 0.403 nan 8.360 nan 0.000 0.459 47 L N 0.897 122.107 121.223 -0.022 0.000 2.068 47 L HA -0.128 4.212 4.340 -0.000 0.000 0.204 47 L C 1.862 178.759 176.870 0.045 0.000 1.076 47 L CA 1.532 56.351 54.840 -0.036 0.000 0.753 47 L CB -0.015 41.958 42.059 -0.143 0.000 0.910 47 L HN 0.005 nan 8.230 nan 0.000 0.439 48 E N -0.720 119.500 120.200 0.033 0.000 2.265 48 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 48 E C 1.895 178.529 176.600 0.057 0.000 0.996 48 E CA 1.086 57.520 56.400 0.056 0.000 0.832 48 E CB -0.009 29.712 29.700 0.035 0.000 0.756 48 E HN 0.583 nan 8.360 nan 0.000 0.491 49 E N 0.527 120.754 120.200 0.046 0.000 2.086 49 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 49 E C 2.124 178.755 176.600 0.052 0.000 0.975 49 E CA 0.279 56.703 56.400 0.040 0.000 0.813 49 E CB 0.072 29.789 29.700 0.028 0.000 0.768 49 E HN 0.202 nan 8.360 nan 0.000 0.457 50 L N 0.987 122.253 121.223 0.073 0.000 2.013 50 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 50 L C 2.510 179.437 176.870 0.096 0.000 1.073 50 L CA 1.459 56.356 54.840 0.095 0.000 0.753 50 L CB -0.719 41.432 42.059 0.153 0.000 0.890 50 L HN 0.262 nan 8.230 nan 0.000 0.432 51 T N -1.037 113.597 114.554 0.134 0.000 2.607 51 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 51 T C 1.804 176.524 174.700 0.035 0.000 1.049 51 T CA 2.284 64.438 62.100 0.090 0.000 1.162 51 T CB -0.652 68.297 68.868 0.136 0.000 0.863 51 T HN 0.569 nan 8.240 nan 0.000 0.424 52 T N 0.839 115.415 114.554 0.037 0.000 2.881 52 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 52 T C 1.890 176.597 174.700 0.012 0.000 1.068 52 T CA 1.141 63.252 62.100 0.019 0.000 1.131 52 T CB -0.225 68.654 68.868 0.019 0.000 0.871 52 T HN 0.388 nan 8.240 nan 0.000 0.479 53 R N 1.212 121.722 120.500 0.018 0.000 2.092 53 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 53 R C 2.450 178.750 176.300 0.000 0.000 1.140 53 R CA 1.570 57.677 56.100 0.011 0.000 0.910 53 R CB -0.639 29.673 30.300 0.019 0.000 0.822 53 R HN 0.390 nan 8.270 nan 0.000 0.433 54 I N 1.535 122.104 120.570 -0.002 0.000 2.121 54 I HA -0.426 3.744 4.170 -0.000 0.000 0.243 54 I C 1.888 177.987 176.117 -0.031 0.000 1.047 54 I CA 2.301 63.587 61.300 -0.023 0.000 1.308 54 I CB -0.718 37.252 38.000 -0.050 0.000 1.015 54 I HN 0.472 nan 8.210 nan 0.000 0.410 55 N N 0.118 118.800 118.700 -0.029 0.000 2.348 55 N HA -0.219 4.521 4.740 -0.000 0.000 0.185 55 N C 1.411 176.908 175.510 -0.021 0.000 1.019 55 N CA 1.004 54.036 53.050 -0.029 0.000 0.880 55 N CB -0.120 38.353 38.487 -0.023 0.000 0.965 55 N HN 0.404 nan 8.380 nan 0.000 0.437 56 D N 1.169 121.560 120.400 -0.015 0.000 2.085 56 D HA -0.031 4.609 4.640 -0.000 0.000 0.199 56 D C 1.939 178.229 176.300 -0.017 0.000 0.981 56 D CA 0.803 54.795 54.000 -0.013 0.000 0.834 56 D CB -0.126 40.669 40.800 -0.008 0.000 0.992 56 D HN 0.088 nan 8.370 nan 0.000 0.457 57 L N -0.141 121.071 121.223 -0.019 0.000 2.043 57 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 57 L C 2.663 179.517 176.870 -0.027 0.000 1.075 57 L CA 0.743 55.569 54.840 -0.023 0.000 0.752 57 L CB -0.477 41.567 42.059 -0.025 0.000 0.891 57 L HN 0.016 nan 8.230 nan 0.000 0.432 58 V N -0.424 119.472 119.914 -0.030 0.000 2.261 58 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 58 V C 2.690 178.768 176.094 -0.026 0.000 1.047 58 V CA 1.953 64.234 62.300 -0.032 0.000 1.015 58 V CB -0.605 31.196 31.823 -0.037 0.000 0.642 58 V HN 0.421 nan 8.190 nan 0.000 0.446 59 R N -0.460 120.027 120.500 -0.023 0.000 2.096 59 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 59 R C 2.612 178.903 176.300 -0.016 0.000 1.139 59 R CA 1.736 57.826 56.100 -0.018 0.000 0.952 59 R CB -0.160 30.131 30.300 -0.015 0.000 0.854 59 R HN 0.456 nan 8.270 nan 0.000 0.436 60 R N 0.087 120.577 120.500 -0.016 0.000 2.062 60 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 60 R C 2.440 178.730 176.300 -0.017 0.000 1.136 60 R CA 1.392 57.484 56.100 -0.014 0.000 0.948 60 R CB -0.585 29.707 30.300 -0.014 0.000 0.845 60 R HN 0.281 nan 8.270 nan 0.000 0.430 61 I N 1.742 122.298 120.570 -0.023 0.000 2.113 61 I HA -0.373 3.797 4.170 -0.000 0.000 0.242 61 I C 1.969 178.072 176.117 -0.024 0.000 1.064 61 I CA 1.431 62.714 61.300 -0.028 0.000 1.320 61 I CB -0.528 37.450 38.000 -0.036 0.000 1.028 61 I HN 0.183 nan 8.210 nan 0.000 0.406 62 N N 0.885 119.571 118.700 -0.023 0.000 2.011 62 N HA -0.219 4.521 4.740 -0.000 0.000 0.199 62 N C 1.853 177.354 175.510 -0.015 0.000 1.047 62 N CA 1.568 54.605 53.050 -0.020 0.000 0.863 62 N CB -0.467 38.009 38.487 -0.019 0.000 1.056 62 N HN 0.263 nan 8.380 nan 0.000 0.427 63 R N -0.373 120.120 120.500 -0.012 0.000 2.115 63 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 63 R C 2.355 178.653 176.300 -0.005 0.000 1.133 63 R CA 2.109 58.204 56.100 -0.007 0.000 0.935 63 R CB -1.040 29.257 30.300 -0.006 0.000 0.853 63 R HN 0.494 nan 8.270 nan 0.000 0.433 64 T N -0.004 114.547 114.554 -0.005 0.000 2.788 64 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 64 T C 1.618 176.318 174.700 -0.000 0.000 1.044 64 T CA 1.547 63.647 62.100 -0.001 0.000 1.139 64 T CB -0.216 68.651 68.868 -0.001 0.000 0.867 64 T HN 0.147 nan 8.240 nan 0.000 0.454 65 N N 1.833 120.528 118.700 -0.008 0.000 2.149 65 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 65 N C 1.947 177.455 175.510 -0.003 0.000 1.019 65 N CA 1.727 54.772 53.050 -0.009 0.000 0.857 65 N CB -0.537 37.937 38.487 -0.021 0.000 0.997 65 N HN 0.731 nan 8.380 nan 0.000 0.426 66 S N -1.081 114.617 115.700 -0.004 0.000 2.671 66 S HA 0.204 4.674 4.470 -0.000 0.000 0.220 66 S C 1.182 175.786 174.600 0.006 0.000 0.951 66 S CA -0.151 58.048 58.200 -0.002 0.000 0.932 66 S CB 0.263 63.459 63.200 -0.006 0.000 0.777 66 S HN -0.001 nan 8.310 nan 0.000 0.508 67 V N 0.672 120.593 119.914 0.010 0.000 3.294 67 V HA 0.201 4.321 4.120 -0.000 0.000 0.255 67 V C 1.118 177.224 176.094 0.020 0.000 1.528 67 V CA 0.739 63.047 62.300 0.013 0.000 1.086 67 V CB 0.388 32.217 31.823 0.009 0.000 0.906 67 V HN 0.728 nan 8.190 nan 0.000 0.433 68 T N 0.773 115.341 114.554 0.024 0.000 2.910 68 T HA 0.400 4.750 4.350 -0.000 0.000 0.293 68 T C -0.175 174.557 174.700 0.052 0.000 1.015 68 T CA -0.218 61.901 62.100 0.032 0.000 1.094 68 T CB 1.353 70.239 68.868 0.030 0.000 0.968 68 T HN 0.583 nan 8.240 nan 0.000 0.521 69 E N 2.995 123.225 120.200 0.050 0.000 2.216 69 E HA 0.337 4.687 4.350 -0.000 0.000 0.279 69 E C -0.194 176.470 176.600 0.105 0.000 0.997 69 E CA -0.942 55.502 56.400 0.073 0.000 0.817 69 E CB 1.000 30.725 29.700 0.041 0.000 1.096 69 E HN 0.686 nan 8.360 nan 0.000 0.393 70 F N 3.422 123.365 119.950 -0.012 0.000 2.505 70 F HA 0.202 4.729 4.527 -0.000 0.000 0.289 70 F C 0.310 176.103 175.800 -0.011 0.000 1.101 70 F CA 0.920 58.912 58.000 -0.014 0.000 1.446 70 F CB 0.640 39.631 39.000 -0.015 0.000 1.123 70 F HN 0.650 nan 8.300 nan 0.000 0.564 71 S N -0.749 115.004 115.700 0.089 0.000 2.683 71 S HA 0.233 4.703 4.470 -0.000 0.000 0.269 71 S C -1.012 173.620 174.600 0.053 0.000 1.165 71 S CA -0.962 57.234 58.200 -0.007 0.000 0.840 71 S CB 0.556 63.765 63.200 0.015 0.000 1.169 71 S HN -0.024 nan 8.310 nan 0.000 0.490 72 E N 1.384 121.600 120.200 0.026 0.000 2.918 72 E HA 0.415 4.765 4.350 -0.000 0.000 0.232 72 E C 0.971 177.599 176.600 0.047 0.000 1.073 72 E CA 2.355 58.772 56.400 0.028 0.000 0.949 72 E CB -0.945 28.766 29.700 0.018 0.000 0.937 72 E HN 1.633 nan 8.360 nan 0.000 0.536 76 L N 0.963 122.221 121.223 0.058 0.000 2.201 76 L HA 0.165 4.505 4.340 -0.000 0.000 0.212 76 L C 2.846 179.671 176.870 -0.075 0.000 1.105 76 L CA 1.821 56.666 54.840 0.008 0.000 0.775 76 L CB -0.785 41.305 42.059 0.051 0.000 0.913 76 L HN 0.966 nan 8.230 nan 0.000 0.440 77 A N -0.698 122.095 122.820 -0.045 0.000 1.968 77 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 77 A C 1.831 179.371 177.584 -0.074 0.000 1.169 77 A CA 1.534 53.540 52.037 -0.053 0.000 0.638 77 A CB -0.314 18.667 19.000 -0.030 0.000 0.812 77 A HN 0.386 nan 8.150 nan 0.000 0.446 78 D N 0.131 120.485 120.400 -0.076 0.000 2.149 78 D HA -0.008 4.632 4.640 -0.000 0.000 0.201 78 D C 2.209 178.417 176.300 -0.153 0.000 0.972 78 D CA 1.422 55.372 54.000 -0.083 0.000 0.835 78 D CB -0.264 40.506 40.800 -0.050 0.000 0.966 78 D HN 0.414 nan 8.370 nan 0.000 0.476 79 A N 0.794 123.448 122.820 -0.277 0.000 1.929 79 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 79 A C 2.389 179.775 177.584 -0.330 0.000 1.176 79 A CA 0.503 52.245 52.037 -0.493 0.000 0.628 79 A CB -0.645 17.642 19.000 -1.189 0.000 0.816 79 A HN 0.156 nan 8.150 nan 0.000 0.444 80 L N 0.520 121.605 121.223 -0.231 0.000 2.043 80 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 80 L C 3.063 179.879 176.870 -0.089 0.000 1.075 80 L CA 1.921 56.679 54.840 -0.137 0.000 0.752 80 L CB -0.518 41.485 42.059 -0.092 0.000 0.891 80 L HN 0.647 nan 8.230 nan 0.000 0.432 81 S N -1.243 114.408 115.700 -0.082 0.000 2.395 81 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 81 S C 1.911 176.487 174.600 -0.040 0.000 1.027 81 S CA 0.787 58.958 58.200 -0.049 0.000 0.965 81 S CB -0.645 62.530 63.200 -0.042 0.000 0.812 81 S HN 0.151 nan 8.310 nan 0.000 0.482 82 V N 2.767 122.642 119.914 -0.065 0.000 2.324 82 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 82 V C 2.937 179.025 176.094 -0.010 0.000 1.060 82 V CA 2.311 64.584 62.300 -0.045 0.000 1.042 82 V CB -0.926 30.852 31.823 -0.075 0.000 0.650 82 V HN 0.553 nan 8.190 nan 0.000 0.450 83 R N -0.029 120.453 120.500 -0.031 0.000 2.105 83 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 83 R C 2.002 178.392 176.300 0.149 0.000 1.135 83 R CA 2.106 58.234 56.100 0.048 0.000 0.967 83 R CB -0.347 29.930 30.300 -0.039 0.000 0.861 83 R HN 0.540 nan 8.270 nan 0.000 0.442 84 D N 0.417 120.859 120.400 0.070 0.000 2.097 84 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 84 D C 1.800 178.122 176.300 0.037 0.000 0.989 84 D CA 1.613 55.648 54.000 0.059 0.000 0.827 84 D CB -0.440 40.371 40.800 0.018 0.000 0.966 84 D HN 0.377 nan 8.370 nan 0.000 0.456 85 A N 0.561 123.395 122.820 0.023 0.000 1.940 85 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 85 A C 2.150 179.748 177.584 0.023 0.000 1.176 85 A CA 1.115 53.159 52.037 0.011 0.000 0.631 85 A CB -0.673 18.331 19.000 0.006 0.000 0.814 85 A HN 0.151 nan 8.150 nan 0.000 0.446 86 L N -1.265 119.999 121.223 0.070 0.000 2.093 86 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 86 L C 2.330 179.218 176.870 0.030 0.000 1.085 86 L CA 1.333 56.232 54.840 0.098 0.000 0.755 86 L CB -0.771 41.403 42.059 0.192 0.000 0.904 86 L HN 0.438 nan 8.230 nan 0.000 0.435 87 L N -0.508 120.699 121.223 -0.026 0.000 2.005 87 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 87 L C 2.529 179.313 176.870 -0.143 0.000 1.072 87 L CA 1.754 56.448 54.840 -0.243 0.000 0.744 87 L CB -0.667 41.218 42.059 -0.290 0.000 0.895 87 L HN 0.161 nan 8.230 nan 0.000 0.433 88 K N -0.458 119.891 120.400 -0.085 0.000 2.059 88 K HA -0.316 4.004 4.320 -0.000 0.000 0.212 88 K C 2.314 178.854 176.600 -0.101 0.000 1.050 88 K CA 2.306 58.544 56.287 -0.081 0.000 0.927 88 K CB -0.198 32.267 32.500 -0.058 0.000 0.714 88 K HN 0.281 nan 8.250 nan 0.000 0.447 89 K N 0.664 121.016 120.400 -0.079 0.000 2.026 89 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 89 K C 2.265 178.824 176.600 -0.069 0.000 1.048 89 K CA 1.660 57.890 56.287 -0.095 0.000 0.929 89 K CB -0.148 32.357 32.500 0.009 0.000 0.713 89 K HN 0.067 nan 8.250 nan 0.000 0.439 90 R N 0.056 120.549 120.500 -0.012 0.000 2.091 90 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 90 R C 1.965 178.253 176.300 -0.021 0.000 1.136 90 R CA 2.148 58.262 56.100 0.024 0.000 0.959 90 R CB -0.528 29.745 30.300 -0.045 0.000 0.856 90 R HN 0.178 nan 8.270 nan 0.000 0.437 91 T N 1.960 116.465 114.554 -0.082 0.000 2.665 91 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 91 T C 1.707 176.358 174.700 -0.082 0.000 1.035 91 T CA 1.492 63.545 62.100 -0.079 0.000 1.151 91 T CB -0.322 68.491 68.868 -0.092 0.000 0.862 91 T HN 0.225 nan 8.240 nan 0.000 0.438 92 L N 0.351 121.485 121.223 -0.149 0.000 1.956 92 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 92 L C 2.139 178.894 176.870 -0.191 0.000 1.073 92 L CA 1.960 56.662 54.840 -0.230 0.000 0.762 92 L CB -1.021 40.789 42.059 -0.415 0.000 0.889 92 L HN 0.280 nan 8.230 nan 0.000 0.433 93 Y N -0.256 120.032 120.300 -0.019 0.000 2.181 93 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 93 Y C 2.854 178.744 175.900 -0.015 0.000 1.146 93 Y CA 1.442 59.534 58.100 -0.014 0.000 1.164 93 Y CB -1.231 37.223 38.460 -0.010 0.000 0.982 93 Y HN 0.234 nan 8.280 nan 0.000 0.515 94 S N -0.022 115.747 115.700 0.116 0.000 2.359 94 S HA -0.205 4.264 4.470 -0.000 0.000 0.224 94 S C 1.596 176.215 174.600 0.031 0.000 1.035 94 S CA 1.659 59.893 58.200 0.057 0.000 1.018 94 S CB -0.402 62.812 63.200 0.023 0.000 0.876 94 S HN 0.471 nan 8.310 nan 0.000 0.448 95 D N 0.993 121.399 120.400 0.009 0.000 2.117 95 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 95 D C 1.891 178.196 176.300 0.010 0.000 0.987 95 D CA 0.523 54.522 54.000 -0.003 0.000 0.829 95 D CB -0.517 40.269 40.800 -0.023 0.000 0.961 95 D HN 0.196 nan 8.370 nan 0.000 0.460 96 L N 0.925 122.161 121.223 0.021 0.000 2.042 96 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 96 L C 2.050 178.948 176.870 0.046 0.000 1.076 96 L CA 1.769 56.632 54.840 0.038 0.000 0.749 96 L CB -0.960 41.140 42.059 0.068 0.000 0.893 96 L HN -0.017 nan 8.230 nan 0.000 0.432 97 A N 0.149 123.004 122.820 0.058 0.000 1.841 97 A HA -0.222 4.098 4.320 -0.000 0.000 0.214 97 A C 1.846 179.445 177.584 0.024 0.000 1.195 97 A CA 1.674 53.737 52.037 0.044 0.000 0.611 97 A CB -1.136 17.891 19.000 0.045 0.000 0.835 97 A HN 0.667 nan 8.150 nan 0.000 0.443 98 D N -0.751 119.660 120.400 0.017 0.000 2.371 98 D HA -0.124 4.516 4.640 -0.000 0.000 0.221 98 D C 1.602 177.902 176.300 0.000 0.000 0.986 98 D CA 1.216 55.219 54.000 0.005 0.000 0.899 98 D CB -0.380 40.421 40.800 0.001 0.000 0.902 98 D HN 0.536 nan 8.370 nan 0.000 0.530 99 Q N 0.089 119.893 119.800 0.007 0.000 2.331 99 Q HA 0.123 4.463 4.340 -0.000 0.000 0.203 99 Q C 1.676 177.682 176.000 0.010 0.000 0.944 99 Q CA 0.740 56.546 55.803 0.005 0.000 0.892 99 Q CB -0.203 28.541 28.738 0.010 0.000 0.983 99 Q HN 0.377 nan 8.270 nan 0.000 0.482 100 L N -0.222 121.011 121.223 0.016 0.000 2.446 100 L HA 0.087 4.427 4.340 -0.000 0.000 0.219 100 L C 1.891 178.767 176.870 0.010 0.000 1.116 100 L CA 1.363 56.215 54.840 0.020 0.000 0.844 100 L CB -0.019 42.055 42.059 0.025 0.000 0.970 100 L HN 0.424 nan 8.230 nan 0.000 0.457 101 T N -7.182 107.372 114.554 -0.000 0.000 3.125 101 T HA 0.034 4.384 4.350 -0.000 0.000 0.252 101 T C 1.896 176.579 174.700 -0.027 0.000 0.981 101 T CA 0.577 62.670 62.100 -0.010 0.000 1.069 101 T CB 0.078 68.943 68.868 -0.005 0.000 1.091 101 T HN -0.055 nan 8.240 nan 0.000 0.460 102 S N 0.944 116.628 115.700 -0.026 0.000 2.345 102 S HA 0.038 4.508 4.470 -0.000 0.000 0.220 102 S C 2.056 176.619 174.600 -0.062 0.000 1.031 102 S CA 0.700 58.878 58.200 -0.037 0.000 0.996 102 S CB -0.520 62.664 63.200 -0.026 0.000 0.882 102 S HN 0.442 nan 8.310 nan 0.000 0.445 103 R N 0.878 121.343 120.500 -0.059 0.000 2.416 103 R HA -0.022 4.318 4.340 -0.000 0.000 0.205 103 R C 1.855 178.051 176.300 -0.174 0.000 1.150 103 R CA 0.470 56.517 56.100 -0.088 0.000 1.139 103 R CB -0.132 30.143 30.300 -0.041 0.000 0.861 103 R HN 0.441 nan 8.270 nan 0.000 0.480 104 Q N -0.488 119.218 119.800 -0.157 0.000 2.481 104 Q HA -0.065 4.275 4.340 -0.000 0.000 0.219 104 Q C 0.966 176.833 176.000 -0.222 0.000 0.920 104 Q CA 0.763 56.443 55.803 -0.205 0.000 0.915 104 Q CB 0.302 28.988 28.738 -0.086 0.000 1.057 104 Q HN 0.254 nan 8.270 nan 0.000 0.581 105 D N 0.357 120.675 120.400 -0.137 0.000 2.149 105 D HA -0.044 4.596 4.640 -0.000 0.000 0.206 105 D C 1.638 177.875 176.300 -0.106 0.000 0.967 105 D CA 1.505 55.443 54.000 -0.102 0.000 0.848 105 D CB 0.271 41.035 40.800 -0.060 0.000 0.998 105 D HN 0.175 nan 8.370 nan 0.000 0.474 106 R N -0.562 119.877 120.500 -0.101 0.000 2.328 106 R HA 0.090 4.430 4.340 -0.000 0.000 0.206 106 R C 2.099 178.326 176.300 -0.121 0.000 0.990 106 R CA 1.215 57.264 56.100 -0.085 0.000 1.085 106 R CB -2.344 27.919 30.300 -0.062 0.000 0.998 106 R HN 0.506 nan 8.270 nan 0.000 0.484 107 Y N -0.803 119.368 120.300 -0.215 0.000 2.177 107 Y HA 0.329 4.879 4.550 -0.000 0.000 0.291 107 Y C 1.899 177.626 175.900 -0.288 0.000 1.117 107 Y CA 0.655 58.528 58.100 -0.378 0.000 1.114 107 Y CB -0.514 37.472 38.460 -0.789 0.000 1.017 107 Y HN 0.496 nan 8.280 nan 0.000 0.505 108 S N -0.290 115.276 115.700 -0.223 0.000 2.562 108 S HA 0.500 4.970 4.470 -0.000 0.000 0.275 108 S C 0.328 174.953 174.600 0.041 0.000 1.281 108 S CA -0.173 58.043 58.200 0.028 0.000 1.045 108 S CB 1.156 64.428 63.200 0.120 0.000 0.962 108 S HN 0.561 nan 8.310 nan 0.000 0.503 109 R N 1.440 121.989 120.500 0.082 0.000 2.555 109 R HA 0.216 4.555 4.340 -0.000 0.000 0.312 109 R C 0.617 176.953 176.300 0.060 0.000 0.938 109 R CA 0.254 56.386 56.100 0.053 0.000 1.112 109 R CB 0.525 30.847 30.300 0.037 0.000 1.535 109 R HN 0.687 nan 8.270 nan 0.000 0.525 110 S N 0.264 116.018 115.700 0.089 0.000 2.623 110 S HA 0.150 4.620 4.470 -0.000 0.000 0.278 110 S C 0.666 175.302 174.600 0.061 0.000 1.148 110 S CA -0.443 57.795 58.200 0.063 0.000 1.028 110 S CB 1.148 64.380 63.200 0.052 0.000 1.145 110 S HN 0.284 nan 8.310 nan 0.000 0.523 111 E N -0.492 119.726 120.200 0.031 0.000 2.734 111 E HA 0.375 4.725 4.350 -0.000 0.000 0.211 111 E C -0.656 175.946 176.600 0.004 0.000 0.991 111 E CA -0.402 56.011 56.400 0.021 0.000 1.065 111 E CB -0.006 29.701 29.700 0.012 0.000 1.047 111 E HN 0.640 nan 8.360 nan 0.000 0.470 112 I N 1.243 121.806 120.570 -0.011 0.000 2.569 112 I HA 0.365 4.535 4.170 -0.000 0.000 0.296 112 I C -0.028 176.068 176.117 -0.035 0.000 1.028 112 I CA -1.291 59.980 61.300 -0.048 0.000 1.082 112 I CB 2.106 40.040 38.000 -0.110 0.000 1.264 112 I HN -0.044 nan 8.210 nan 0.000 0.429 113 K N 3.459 123.850 120.400 -0.016 0.000 2.219 113 K HA 0.321 4.641 4.320 -0.000 0.000 0.258 113 K C -1.330 175.260 176.600 -0.017 0.000 1.008 113 K CA -0.081 56.233 56.287 0.045 0.000 0.928 113 K CB 0.614 33.142 32.500 0.046 0.000 0.983 113 K HN 0.329 nan 8.250 nan 0.000 0.484 114 Y N 0.415 120.716 120.300 0.002 0.000 2.342 114 Y HA 0.335 4.885 4.550 -0.000 0.000 0.334 114 Y C -0.081 175.820 175.900 0.002 0.000 1.067 114 Y CA -0.860 57.241 58.100 0.002 0.000 1.128 114 Y CB 1.505 39.967 38.460 0.002 0.000 1.200 114 Y HN 0.114 nan 8.280 nan 0.000 0.464 115 V N 2.664 122.649 119.914 0.117 0.000 2.769 115 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 115 V C -0.349 175.788 176.094 0.072 0.000 1.061 115 V CA -1.116 61.228 62.300 0.074 0.000 0.931 115 V CB 1.739 33.582 31.823 0.033 0.000 1.010 115 V HN 0.857 nan 8.190 nan 0.000 0.433 116 A N 2.269 125.122 122.820 0.056 0.000 2.306 116 A HA 0.828 5.148 4.320 -0.000 0.000 0.314 116 A C 0.333 177.937 177.584 0.033 0.000 1.164 116 A CA -0.087 51.977 52.037 0.046 0.000 0.822 116 A CB 1.066 20.089 19.000 0.039 0.000 1.130 116 A HN 1.023 nan 8.150 nan 0.000 0.496 120 A N 3.712 126.538 122.820 0.011 0.000 1.958 120 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 120 A C 2.060 179.644 177.584 0.000 0.000 1.178 120 A CA 2.090 54.133 52.037 0.011 0.000 0.642 120 A CB -0.332 18.675 19.000 0.012 0.000 0.816 120 A HN 0.595 nan 8.150 nan 0.000 0.453 121 R N -0.517 119.981 120.500 -0.003 0.000 2.103 121 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 121 R C 2.037 178.324 176.300 -0.022 0.000 1.142 121 R CA 1.843 57.937 56.100 -0.010 0.000 0.960 121 R CB -0.216 30.079 30.300 -0.008 0.000 0.858 121 R HN 0.555 nan 8.270 nan 0.000 0.439 122 E N 0.400 120.585 120.200 -0.025 0.000 2.047 122 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 122 E C 2.088 178.642 176.600 -0.076 0.000 0.987 122 E CA 0.991 57.363 56.400 -0.046 0.000 0.799 122 E CB -0.141 29.538 29.700 -0.035 0.000 0.752 122 E HN 0.333 nan 8.360 nan 0.000 0.449 123 I N 1.052 121.592 120.570 -0.050 0.000 2.118 123 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 123 I C 2.490 178.564 176.117 -0.072 0.000 1.070 123 I CA 1.232 62.499 61.300 -0.055 0.000 1.327 123 I CB -1.116 36.909 38.000 0.042 0.000 1.034 123 I HN 0.103 nan 8.210 nan 0.000 0.405 124 R N 0.690 121.172 120.500 -0.030 0.000 2.091 124 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 124 R C 2.322 178.593 176.300 -0.049 0.000 1.136 124 R CA 1.518 57.606 56.100 -0.020 0.000 0.959 124 R CB -0.076 30.220 30.300 -0.008 0.000 0.856 124 R HN 0.390 nan 8.270 nan 0.000 0.437 125 K N 0.488 120.847 120.400 -0.068 0.000 2.001 125 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 125 K C 2.040 178.563 176.600 -0.128 0.000 1.050 125 K CA 1.832 58.072 56.287 -0.078 0.000 0.934 125 K CB -0.126 32.329 32.500 -0.075 0.000 0.718 125 K HN 0.116 nan 8.250 nan 0.000 0.443 126 K N 0.189 120.445 120.400 -0.240 0.000 2.127 126 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 126 K C 2.151 178.554 176.600 -0.329 0.000 1.047 126 K CA 1.482 57.504 56.287 -0.442 0.000 0.927 126 K CB -0.186 31.745 32.500 -0.949 0.000 0.716 126 K HN 0.207 nan 8.250 nan 0.000 0.450 127 A N 1.743 124.472 122.820 -0.151 0.000 1.854 127 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 127 A C 1.700 179.303 177.584 0.031 0.000 1.192 127 A CA 1.600 53.671 52.037 0.058 0.000 0.611 127 A CB -0.454 18.603 19.000 0.096 0.000 0.832 127 A HN 0.128 nan 8.150 nan 0.000 0.442 128 D N -0.216 120.184 120.400 0.000 0.000 2.172 128 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 128 D C 1.828 178.137 176.300 0.014 0.000 0.999 128 D CA 1.253 55.258 54.000 0.008 0.000 0.856 128 D CB -0.297 40.501 40.800 -0.005 0.000 0.934 128 D HN 0.432 nan 8.370 nan 0.000 0.453 129 L N 0.288 121.507 121.223 -0.007 0.000 2.007 129 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 129 L C 2.194 179.089 176.870 0.042 0.000 1.073 129 L CA 1.531 56.374 54.840 0.005 0.000 0.744 129 L CB -0.330 41.713 42.059 -0.027 0.000 0.898 129 L HN -0.013 nan 8.230 nan 0.000 0.435 130 A N -0.387 122.468 122.820 0.059 0.000 2.084 130 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 130 A C 2.274 179.927 177.584 0.115 0.000 1.161 130 A CA 1.751 53.852 52.037 0.107 0.000 0.653 130 A CB -0.819 18.282 19.000 0.169 0.000 0.802 130 A HN 0.627 nan 8.150 nan 0.000 0.457 131 A N -0.495 122.381 122.820 0.094 0.000 1.878 131 A HA 0.024 4.344 4.320 -0.000 0.000 0.213 131 A C 2.043 179.711 177.584 0.141 0.000 1.192 131 A CA 1.744 53.847 52.037 0.110 0.000 0.619 131 A CB -0.335 18.707 19.000 0.070 0.000 0.837 131 A HN 0.431 nan 8.150 nan 0.000 0.446 132 K N 0.311 120.767 120.400 0.094 0.000 2.063 132 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 132 K C 1.912 178.564 176.600 0.086 0.000 1.048 132 K CA 1.885 58.218 56.287 0.077 0.000 0.928 132 K CB -0.178 32.352 32.500 0.049 0.000 0.713 132 K HN 0.627 nan 8.250 nan 0.000 0.442 133 E N -0.980 119.276 120.200 0.094 0.000 2.051 133 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 133 E C 1.877 178.544 176.600 0.111 0.000 0.991 133 E CA 1.383 57.837 56.400 0.091 0.000 0.799 133 E CB -0.306 29.447 29.700 0.087 0.000 0.748 133 E HN 0.365 nan 8.360 nan 0.000 0.449 134 Y N 1.895 122.213 120.300 0.030 0.000 2.053 134 Y HA -0.310 4.240 4.550 -0.000 0.000 0.277 134 Y C 2.461 178.378 175.900 0.029 0.000 1.159 134 Y CA 1.946 60.060 58.100 0.024 0.000 1.125 134 Y CB -0.140 38.334 38.460 0.023 0.000 0.969 134 Y HN -0.158 nan 8.280 nan 0.000 0.492 135 R N 0.614 121.135 120.500 0.034 0.000 2.091 135 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 135 R C 2.316 178.572 176.300 -0.075 0.000 1.136 135 R CA 1.832 57.897 56.100 -0.059 0.000 0.959 135 R CB -0.959 29.380 30.300 0.065 0.000 0.856 135 R HN 0.538 nan 8.270 nan 0.000 0.437 136 Q N 0.181 119.970 119.800 -0.018 0.000 1.975 136 Q HA -0.103 4.237 4.340 -0.000 0.000 0.205 136 Q C 2.026 178.027 176.000 0.001 0.000 0.990 136 Q CA 1.810 57.614 55.803 0.003 0.000 0.845 136 Q CB -0.666 28.090 28.738 0.029 0.000 0.913 136 Q HN 0.385 nan 8.270 nan 0.000 0.420 137 L N 0.494 121.713 121.223 -0.007 0.000 2.021 137 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 137 L C 2.039 178.870 176.870 -0.066 0.000 1.074 137 L CA 2.402 57.242 54.840 0.000 0.000 0.760 137 L CB -0.710 41.312 42.059 -0.061 0.000 0.889 137 L HN 0.479 nan 8.230 nan 0.000 0.433 138 D N -0.836 119.428 120.400 -0.228 0.000 2.092 138 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 138 D C 2.080 178.328 176.300 -0.087 0.000 0.994 138 D CA 1.697 55.544 54.000 -0.255 0.000 0.828 138 D CB -0.030 40.477 40.800 -0.489 0.000 0.963 138 D HN 0.155 nan 8.370 nan 0.000 0.450 139 V N 0.857 120.735 119.914 -0.061 0.000 2.287 139 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 139 V C 2.052 178.172 176.094 0.042 0.000 1.053 139 V CA 2.171 64.471 62.300 0.000 0.000 1.027 139 V CB -0.707 31.115 31.823 -0.003 0.000 0.646 139 V HN 0.212 nan 8.190 nan 0.000 0.447 140 D N -0.014 120.426 120.400 0.067 0.000 2.123 140 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 140 D C 2.039 178.453 176.300 0.189 0.000 0.992 140 D CA 1.417 55.483 54.000 0.110 0.000 0.833 140 D CB -0.231 40.668 40.800 0.165 0.000 0.954 140 D HN 0.424 nan 8.370 nan 0.000 0.455 141 I N 0.607 121.309 120.570 0.220 0.000 2.202 141 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 141 I C 2.341 178.523 176.117 0.108 0.000 1.091 141 I CA 0.776 62.191 61.300 0.193 0.000 1.368 141 I CB -0.234 37.796 38.000 0.050 0.000 1.058 141 I HN -0.054 nan 8.210 nan 0.000 0.410 142 Q N 0.543 120.395 119.800 0.086 0.000 2.152 142 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 142 Q C 2.214 178.337 176.000 0.204 0.000 0.985 142 Q CA 1.508 57.389 55.803 0.129 0.000 0.863 142 Q CB -0.501 28.318 28.738 0.134 0.000 0.904 142 Q HN 0.486 nan 8.270 nan 0.000 0.422 143 R N 0.017 120.601 120.500 0.141 0.000 2.062 143 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 143 R C 2.383 178.742 176.300 0.097 0.000 1.136 143 R CA 0.805 56.977 56.100 0.120 0.000 0.948 143 R CB -0.280 30.048 30.300 0.045 0.000 0.845 143 R HN 0.167 nan 8.270 nan 0.000 0.430 144 L N 1.520 122.781 121.223 0.062 0.000 2.042 144 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 144 L C 1.805 178.677 176.870 0.003 0.000 1.076 144 L CA 1.590 56.446 54.840 0.026 0.000 0.749 144 L CB -0.447 41.654 42.059 0.070 0.000 0.893 144 L HN 0.206 nan 8.230 nan 0.000 0.432 145 N N -1.298 117.405 118.700 0.005 0.000 2.205 145 N HA -0.231 4.508 4.740 -0.000 0.000 0.186 145 N C 1.317 176.700 175.510 -0.212 0.000 1.015 145 N CA 1.446 54.429 53.050 -0.111 0.000 0.862 145 N CB -0.349 38.044 38.487 -0.158 0.000 0.986 145 N HN 0.465 nan 8.380 nan 0.000 0.429 146 W N 0.939 122.178 121.300 -0.101 0.000 3.290 146 W HA 0.131 4.791 4.660 -0.000 0.000 0.287 146 W C 0.820 177.071 176.519 -0.448 0.000 1.288 146 W CA -0.259 56.984 57.345 -0.170 0.000 1.725 146 W CB 0.372 29.780 29.460 -0.087 0.000 1.103 146 W HN 0.136 nan 8.180 nan 0.000 0.670 147 Q N 0.025 119.700 119.800 -0.209 0.000 2.217 147 Q HA 0.311 4.651 4.340 -0.000 0.000 0.340 147 Q C -0.500 175.317 176.000 -0.306 0.000 0.893 147 Q CA 0.009 55.584 55.803 -0.380 0.000 1.142 147 Q CB 0.488 29.125 28.738 -0.168 0.000 1.288 147 Q HN -0.205 nan 8.270 nan 0.000 0.426 148 T N 0.853 115.223 114.554 -0.307 0.000 2.921 148 T HA 0.274 4.624 4.350 -0.000 0.000 0.297 148 T C -1.028 173.728 174.700 0.092 0.000 1.013 148 T CA -0.536 61.517 62.100 -0.079 0.000 0.990 148 T CB 1.971 70.812 68.868 -0.045 0.000 1.023 148 T HN 0.245 nan 8.240 nan 0.000 0.447 149 E N 1.804 122.103 120.200 0.165 0.000 2.259 149 E HA 0.263 4.613 4.350 -0.000 0.000 0.281 149 E C -0.271 176.386 176.600 0.095 0.000 1.037 149 E CA -0.765 55.761 56.400 0.210 0.000 0.854 149 E CB 0.936 30.735 29.700 0.164 0.000 1.051 149 E HN 0.347 nan 8.360 nan 0.000 0.409 150 L N 4.178 125.444 121.223 0.072 0.000 2.615 150 L HA -0.075 4.265 4.340 -0.000 0.000 0.271 150 L C 0.347 177.228 176.870 0.018 0.000 1.183 150 L CA 0.845 55.700 54.840 0.024 0.000 0.933 150 L CB 0.039 42.099 42.059 0.003 0.000 1.199 150 L HN 0.518 nan 8.230 nan 0.000 0.487 151 Q N 0.000 119.808 119.800 0.013 0.000 2.315 151 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 151 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 151 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481