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 1knj_1_A DATA FIRST_RESID 2 DATA SEQUENCE RIGHGFDVHA FGGEGPIIIG GVRIPYEKGL LAHSDGDVAL HALTDALLGA DATA SEQUENCE AALGDIGKLF PDTDPAFKGA DSRELLREAW RRIQAKGYTL GNVDVTIIAQ DATA SEQUENCE APKXLPHIPQ XRVFIAEDLG CHXDDVNVKA TTTEKLGFTG RGEGIACEAV DATA SEQUENCE ALLIK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.331 176.300 0.052 0.000 0.893 2 R CA 0.000 56.152 56.100 0.086 0.000 0.921 2 R CB 0.000 30.361 30.300 0.102 0.000 0.687 3 I N 0.767 121.361 120.570 0.040 0.000 2.664 3 I HA 0.807 4.983 4.170 0.009 0.000 0.308 3 I C -0.082 176.055 176.117 0.032 0.000 0.984 3 I CA -0.307 61.016 61.300 0.038 0.000 1.213 3 I CB 1.978 40.002 38.000 0.040 0.000 1.379 3 I HN 0.718 nan 8.210 nan 0.000 0.501 4 G N 4.107 112.933 108.800 0.044 0.000 2.733 4 G HA2 0.384 4.350 3.960 0.009 0.000 0.297 4 G HA3 0.384 4.350 3.960 0.009 0.000 0.297 4 G C -2.137 172.821 174.900 0.096 0.000 1.422 4 G CA -0.296 44.835 45.100 0.052 0.000 0.942 4 G HN 0.717 nan 8.290 nan 0.000 0.510 5 H N -0.017 119.059 119.070 0.009 0.000 2.806 5 H HA 0.758 5.319 4.556 0.009 0.000 0.367 5 H C -0.732 174.620 175.328 0.040 0.000 1.136 5 H CA -0.127 55.935 56.048 0.024 0.000 1.178 5 H CB 2.072 31.847 29.762 0.021 0.000 1.718 5 H HN 0.956 nan 8.280 nan 0.000 0.540 6 G N 2.793 111.298 108.800 -0.491 0.000 2.612 6 G HA2 0.493 4.458 3.960 0.009 0.000 0.298 6 G HA3 0.493 4.458 3.960 0.009 0.000 0.298 6 G C -2.286 172.511 174.900 -0.171 0.000 1.336 6 G CA -0.587 44.413 45.100 -0.167 0.000 0.953 6 G HN 0.386 nan 8.290 nan 0.000 0.482 7 F N 0.697 120.604 119.950 -0.072 0.000 2.601 7 F HA 0.727 5.259 4.527 0.008 0.000 0.309 7 F C -1.570 174.228 175.800 -0.003 0.000 1.089 7 F CA -0.827 57.167 58.000 -0.009 0.000 0.940 7 F CB 2.877 41.950 39.000 0.122 0.000 1.273 7 F HN 0.621 nan 8.300 nan 0.000 0.450 8 D N 2.871 122.669 120.400 -1.004 0.000 2.722 8 D HA 0.526 5.172 4.640 0.009 0.000 0.231 8 D C -1.944 173.914 176.300 -0.737 0.000 1.218 8 D CA -0.283 53.318 54.000 -0.666 0.000 0.753 8 D CB 2.020 42.668 40.800 -0.254 0.000 1.471 8 D HN 0.690 nan 8.370 nan 0.000 0.455 9 V N 0.226 119.796 119.914 -0.574 0.000 3.160 9 V HA 0.847 4.973 4.120 0.009 0.000 0.310 9 V C -1.675 174.075 176.094 -0.573 0.000 1.181 9 V CA -0.331 61.709 62.300 -0.434 0.000 1.047 9 V CB 2.361 34.010 31.823 -0.289 0.000 1.068 9 V HN 0.774 nan 8.190 nan 0.000 0.441 10 H N 0.683 119.635 119.070 -0.196 0.000 3.086 10 H HA 0.747 5.308 4.556 0.009 0.000 0.353 10 H C -0.212 174.957 175.328 -0.265 0.000 1.134 10 H CA 0.304 56.240 56.048 -0.186 0.000 1.248 10 H CB 1.902 31.578 29.762 -0.143 0.000 1.878 10 H HN 1.253 nan 8.280 nan 0.000 0.527 11 A N 3.233 126.019 122.820 -0.057 0.000 2.322 11 A HA 0.528 4.853 4.320 0.009 0.000 0.269 11 A C -0.353 177.186 177.584 -0.074 0.000 1.094 11 A CA -0.342 51.625 52.037 -0.117 0.000 0.807 11 A CB 0.169 19.140 19.000 -0.047 0.000 1.047 11 A HN 0.482 nan 8.150 nan 0.000 0.487 12 F N 0.545 120.552 119.950 0.096 0.000 2.410 12 F HA 0.540 5.071 4.527 0.007 0.000 0.334 12 F C 1.260 177.103 175.800 0.072 0.000 1.134 12 F CA 1.287 59.349 58.000 0.103 0.000 1.227 12 F CB 1.447 40.533 39.000 0.144 0.000 1.194 12 F HN 0.883 nan 8.300 nan 0.000 0.571 13 G N 0.130 109.115 108.800 0.309 0.000 2.339 13 G HA2 0.482 4.448 3.960 0.009 0.000 0.302 13 G HA3 0.482 4.448 3.960 0.009 0.000 0.302 13 G C -0.816 174.157 174.900 0.121 0.000 1.425 13 G CA -0.026 45.171 45.100 0.162 0.000 0.899 13 G HN 1.347 nan 8.290 nan 0.000 0.619 14 G N -0.453 108.391 108.800 0.074 0.000 2.728 14 G HA2 0.333 4.298 3.960 0.009 0.000 0.294 14 G HA3 0.333 4.298 3.960 0.009 0.000 0.294 14 G C 0.351 175.276 174.900 0.041 0.000 1.342 14 G CA 1.041 46.173 45.100 0.053 0.000 0.866 14 G HN 1.487 nan 8.290 nan 0.000 0.534 15 E N -0.306 119.911 120.200 0.029 0.000 4.327 15 E HA 0.446 4.802 4.350 0.009 0.000 0.579 15 E C 2.068 178.676 176.600 0.013 0.000 0.402 15 E CA 1.656 58.064 56.400 0.013 0.000 3.827 15 E CB -0.996 28.710 29.700 0.010 0.000 2.359 15 E HN 1.081 nan 8.360 nan 0.000 0.316 16 G N -0.264 108.543 108.800 0.011 0.000 3.078 16 G HA2 0.124 4.090 3.960 0.009 0.000 0.163 16 G HA3 0.124 4.090 3.960 0.009 0.000 0.163 16 G C -1.897 173.036 174.900 0.055 0.000 1.894 16 G CA -0.039 45.070 45.100 0.016 0.000 0.951 16 G HN 0.410 nan 8.290 nan 0.000 0.446 17 P HA -0.032 nan 4.420 nan 0.000 0.267 17 P C -0.247 177.094 177.300 0.067 0.000 1.145 17 P CA 1.145 64.278 63.100 0.056 0.000 0.753 17 P CB 0.059 31.776 31.700 0.028 0.000 0.748 18 I N -0.163 120.442 120.570 0.058 0.000 2.785 18 I HA 0.639 4.815 4.170 0.009 0.000 0.302 18 I C -0.765 175.341 176.117 -0.018 0.000 1.069 18 I CA -1.292 60.035 61.300 0.045 0.000 1.045 18 I CB 2.296 40.350 38.000 0.090 0.000 1.236 18 I HN 0.068 nan 8.210 nan 0.000 0.429 19 I N 5.528 126.074 120.570 -0.041 0.000 2.406 19 I HA 0.509 4.684 4.170 0.009 0.000 0.290 19 I C -0.771 175.298 176.117 -0.080 0.000 0.999 19 I CA -0.543 60.719 61.300 -0.062 0.000 1.124 19 I CB 1.935 39.896 38.000 -0.066 0.000 1.289 19 I HN 0.467 nan 8.210 nan 0.000 0.441 20 I N 4.975 125.502 120.570 -0.072 0.000 2.534 20 I HA 0.346 4.521 4.170 0.009 0.000 0.286 20 I C 0.687 176.788 176.117 -0.025 0.000 1.094 20 I CA -0.463 60.795 61.300 -0.069 0.000 1.055 20 I CB 1.915 39.871 38.000 -0.074 0.000 1.225 20 I HN 0.877 nan 8.210 nan 0.000 0.435 21 G N 3.951 112.737 108.800 -0.024 0.000 2.160 21 G HA2 -0.133 3.833 3.960 0.009 0.000 0.251 21 G HA3 -0.133 3.833 3.960 0.009 0.000 0.251 21 G C 0.984 175.967 174.900 0.138 0.000 1.008 21 G CA 0.436 45.555 45.100 0.032 0.000 0.724 21 G HN 1.610 nan 8.290 nan 0.000 0.514 22 G N -3.007 105.828 108.800 0.058 0.000 2.225 22 G HA2 -0.051 3.915 3.960 0.009 0.000 0.254 22 G HA3 -0.051 3.915 3.960 0.009 0.000 0.254 22 G C 0.489 175.496 174.900 0.179 0.000 0.988 22 G CA 0.579 45.691 45.100 0.021 0.000 0.625 22 G HN 1.671 nan 8.290 nan 0.000 0.527 23 V N 1.003 121.055 119.914 0.230 0.000 2.567 23 V HA 0.558 4.683 4.120 0.009 0.000 0.289 23 V C 0.958 177.056 176.094 0.007 0.000 1.049 23 V CA -0.616 61.794 62.300 0.183 0.000 0.969 23 V CB 1.641 33.510 31.823 0.076 0.000 0.995 23 V HN 0.405 nan 8.190 nan 0.000 0.471 24 R N 4.112 124.617 120.500 0.007 0.000 2.210 24 R HA 0.509 4.855 4.340 0.009 0.000 0.338 24 R C -0.915 175.319 176.300 -0.109 0.000 1.062 24 R CA -0.176 55.902 56.100 -0.036 0.000 0.902 24 R CB 0.162 30.465 30.300 0.006 0.000 1.050 24 R HN 0.683 nan 8.270 nan 0.000 0.461 25 I N 6.997 127.467 120.570 -0.166 0.000 2.377 25 I HA 0.357 4.533 4.170 0.009 0.000 0.293 25 I C -1.996 174.099 176.117 -0.037 0.000 0.987 25 I CA -2.803 58.355 61.300 -0.238 0.000 1.185 25 I CB 1.979 39.752 38.000 -0.378 0.000 1.341 25 I HN 0.449 nan 8.210 nan 0.000 0.455 26 P HA 0.180 nan 4.420 nan 0.000 0.271 26 P C -1.459 175.959 177.300 0.196 0.000 1.216 26 P CA 0.104 63.261 63.100 0.094 0.000 0.771 26 P CB 0.268 32.025 31.700 0.094 0.000 0.864 27 Y N 0.032 120.315 120.300 -0.028 0.000 2.522 27 Y HA 0.031 4.586 4.550 0.008 0.000 0.326 27 Y C 1.423 177.275 175.900 -0.079 0.000 1.198 27 Y CA -0.689 57.376 58.100 -0.059 0.000 1.112 27 Y CB 1.399 39.814 38.460 -0.074 0.000 1.342 27 Y HN 0.515 nan 8.280 nan 0.000 0.460 28 E N 2.552 122.369 120.200 -0.638 0.000 2.065 28 E HA -0.180 4.176 4.350 0.009 0.000 0.201 28 E C -0.332 176.058 176.600 -0.349 0.000 1.016 28 E CA 1.342 57.456 56.400 -0.477 0.000 0.818 28 E CB 0.095 29.465 29.700 -0.550 0.000 0.749 28 E HN 0.445 nan 8.360 nan 0.000 0.453 29 K N 0.260 120.379 120.400 -0.469 0.000 2.177 29 K HA 0.535 4.861 4.320 0.009 0.000 0.238 29 K C 0.124 176.786 176.600 0.103 0.000 1.015 29 K CA -0.298 55.898 56.287 -0.152 0.000 0.922 29 K CB 1.590 33.951 32.500 -0.232 0.000 1.127 29 K HN 0.196 nan 8.250 nan 0.000 0.469 30 G N -0.081 108.832 108.800 0.187 0.000 3.013 30 G HA2 0.608 4.573 3.960 0.009 0.000 0.278 30 G HA3 0.608 4.573 3.960 0.009 0.000 0.278 30 G C -1.371 173.728 174.900 0.331 0.000 1.353 30 G CA -0.880 44.357 45.100 0.228 0.000 1.043 30 G HN 0.318 nan 8.290 nan 0.000 0.523 31 L N 0.610 121.945 121.223 0.187 0.000 2.305 31 L HA 0.350 4.696 4.340 0.009 0.000 0.284 31 L C -0.775 176.097 176.870 0.003 0.000 1.013 31 L CA -0.890 54.008 54.840 0.096 0.000 0.819 31 L CB 1.728 43.785 42.059 -0.003 0.000 1.227 31 L HN 0.148 nan 8.230 nan 0.000 0.417 32 L N 3.754 124.987 121.223 0.017 0.000 2.361 32 L HA 0.639 4.985 4.340 0.009 0.000 0.278 32 L C 0.295 177.118 176.870 -0.078 0.000 1.113 32 L CA 0.377 55.218 54.840 0.002 0.000 0.849 32 L CB 0.623 42.710 42.059 0.046 0.000 1.155 32 L HN 0.781 nan 8.230 nan 0.000 0.452 33 A N 2.154 124.921 122.820 -0.088 0.000 2.597 33 A HA 0.278 4.603 4.320 0.009 0.000 0.292 33 A C 0.644 178.257 177.584 0.048 0.000 1.057 33 A CA -0.505 51.460 52.037 -0.119 0.000 0.674 33 A CB 0.312 19.007 19.000 -0.508 0.000 1.278 33 A HN 0.807 nan 8.150 nan 0.000 0.416 34 H N 0.395 119.464 119.070 -0.002 0.000 2.421 34 H HA -0.036 4.525 4.556 0.009 0.000 0.298 34 H C 1.078 176.413 175.328 0.011 0.000 1.087 34 H CA 1.761 57.820 56.048 0.018 0.000 1.330 34 H CB 0.274 30.060 29.762 0.040 0.000 1.388 34 H HN 0.821 nan 8.280 nan 0.000 0.526 35 S N 0.089 115.813 115.700 0.041 0.000 2.810 35 S HA 0.077 4.553 4.470 0.009 0.000 0.315 35 S C -0.949 173.634 174.600 -0.028 0.000 1.138 35 S CA -0.711 57.474 58.200 -0.025 0.000 0.889 35 S CB 1.654 64.851 63.200 -0.006 0.000 1.236 35 S HN 0.345 nan 8.310 nan 0.000 0.548 36 D N 0.633 121.011 120.400 -0.036 0.000 2.426 36 D HA 0.108 4.753 4.640 0.009 0.000 0.261 36 D C 0.850 177.066 176.300 -0.140 0.000 1.245 36 D CA 0.001 53.955 54.000 -0.077 0.000 0.917 36 D CB -0.255 40.504 40.800 -0.069 0.000 1.123 36 D HN 0.817 nan 8.370 nan 0.000 0.508 37 G N 2.676 111.334 108.800 -0.236 0.000 2.990 37 G HA2 -0.120 3.846 3.960 0.009 0.000 0.256 37 G HA3 -0.120 3.846 3.960 0.009 0.000 0.256 37 G C 0.241 174.958 174.900 -0.306 0.000 0.798 37 G CA -0.444 44.394 45.100 -0.437 0.000 2.012 37 G HN 0.568 nan 8.290 nan 0.000 0.598 38 D N 1.647 121.800 120.400 -0.410 0.000 2.508 38 D HA 0.027 4.673 4.640 0.009 0.000 0.224 38 D C 2.012 178.018 176.300 -0.490 0.000 1.171 38 D CA -0.252 53.521 54.000 -0.379 0.000 1.006 38 D CB 0.765 41.373 40.800 -0.320 0.000 1.073 38 D HN 0.175 nan 8.370 nan 0.000 0.513 39 V N 2.546 122.325 119.914 -0.224 0.000 2.392 39 V HA -0.257 3.869 4.120 0.009 0.000 0.249 39 V C 2.226 178.231 176.094 -0.149 0.000 1.059 39 V CA 1.789 64.004 62.300 -0.140 0.000 1.051 39 V CB -1.037 30.726 31.823 -0.099 0.000 0.658 39 V HN 0.408 nan 8.190 nan 0.000 0.455 40 A N 1.104 123.842 122.820 -0.137 0.000 1.865 40 A HA -0.087 4.238 4.320 0.009 0.000 0.217 40 A C 2.276 179.810 177.584 -0.084 0.000 1.191 40 A CA 2.365 54.343 52.037 -0.097 0.000 0.623 40 A CB -0.745 18.211 19.000 -0.074 0.000 0.826 40 A HN 0.605 nan 8.150 nan 0.000 0.444 41 L N -1.675 119.486 121.223 -0.104 0.000 2.141 41 L HA -0.165 4.181 4.340 0.009 0.000 0.209 41 L C 2.515 179.414 176.870 0.049 0.000 1.094 41 L CA 1.409 56.221 54.840 -0.047 0.000 0.763 41 L CB -0.853 41.175 42.059 -0.052 0.000 0.908 41 L HN 0.547 nan 8.230 nan 0.000 0.437 42 H N -0.289 118.758 119.070 -0.039 0.000 2.321 42 H HA -0.112 4.449 4.556 0.009 0.000 0.300 42 H C 2.385 177.675 175.328 -0.062 0.000 1.087 42 H CA 0.780 56.805 56.048 -0.038 0.000 1.319 42 H CB 0.119 29.871 29.762 -0.017 0.000 1.379 42 H HN 0.383 nan 8.280 nan 0.000 0.501 43 A N 1.070 123.913 122.820 0.039 0.000 1.933 43 A HA -0.149 4.176 4.320 0.009 0.000 0.218 43 A C 2.277 179.832 177.584 -0.047 0.000 1.175 43 A CA 1.204 53.218 52.037 -0.039 0.000 0.628 43 A CB -0.547 18.395 19.000 -0.097 0.000 0.814 43 A HN 0.308 nan 8.150 nan 0.000 0.444 44 L N -0.255 120.944 121.223 -0.040 0.000 2.056 44 L HA -0.089 4.257 4.340 0.009 0.000 0.207 44 L C 2.430 179.277 176.870 -0.039 0.000 1.078 44 L CA 2.751 57.559 54.840 -0.054 0.000 0.749 44 L CB -1.009 41.013 42.059 -0.062 0.000 0.901 44 L HN 0.364 nan 8.230 nan 0.000 0.433 45 T N -0.640 113.908 114.554 -0.009 0.000 2.674 45 T HA -0.166 4.189 4.350 0.009 0.000 0.265 45 T C 1.533 176.229 174.700 -0.007 0.000 1.039 45 T CA 1.510 63.610 62.100 0.000 0.000 1.150 45 T CB -0.397 68.480 68.868 0.016 0.000 0.864 45 T HN 0.332 nan 8.240 nan 0.000 0.427 46 D N 1.163 121.558 120.400 -0.010 0.000 2.133 46 D HA -0.074 4.572 4.640 0.009 0.000 0.195 46 D C 2.285 178.581 176.300 -0.006 0.000 0.997 46 D CA 1.328 55.322 54.000 -0.010 0.000 0.840 46 D CB -0.487 40.314 40.800 0.003 0.000 0.947 46 D HN 0.395 nan 8.370 nan 0.000 0.452 47 A N 0.523 123.329 122.820 -0.023 0.000 1.845 47 A HA -0.148 4.178 4.320 0.009 0.000 0.215 47 A C 2.458 180.036 177.584 -0.009 0.000 1.195 47 A CA 1.133 53.156 52.037 -0.024 0.000 0.616 47 A CB -0.969 17.994 19.000 -0.061 0.000 0.832 47 A HN 0.234 nan 8.150 nan 0.000 0.443 48 L N -1.203 120.016 121.223 -0.007 0.000 2.013 48 L HA -0.226 4.119 4.340 0.009 0.000 0.212 48 L C 2.544 179.423 176.870 0.014 0.000 1.073 48 L CA 1.124 55.982 54.840 0.029 0.000 0.753 48 L CB -0.571 41.530 42.059 0.069 0.000 0.890 48 L HN 0.322 nan 8.230 nan 0.000 0.432 49 L N 0.006 121.232 121.223 0.004 0.000 2.131 49 L HA -0.105 4.241 4.340 0.009 0.000 0.210 49 L C 2.475 179.317 176.870 -0.047 0.000 1.092 49 L CA 1.945 56.770 54.840 -0.026 0.000 0.759 49 L CB -1.377 40.665 42.059 -0.029 0.000 0.903 49 L HN 0.203 nan 8.230 nan 0.000 0.435 50 G N -1.642 107.142 108.800 -0.026 0.000 2.408 50 G HA2 -0.170 3.796 3.960 0.009 0.000 0.217 50 G HA3 -0.170 3.796 3.960 0.009 0.000 0.217 50 G C 1.657 176.533 174.900 -0.039 0.000 1.150 50 G CA 0.679 45.769 45.100 -0.017 0.000 0.776 50 G HN 0.503 nan 8.290 nan 0.000 0.542 51 A N 0.961 123.747 122.820 -0.057 0.000 1.930 51 A HA 0.391 4.717 4.320 0.009 0.000 0.217 51 A C 2.513 179.970 177.584 -0.211 0.000 1.175 51 A CA 1.891 53.874 52.037 -0.089 0.000 0.627 51 A CB -0.433 18.525 19.000 -0.070 0.000 0.815 51 A HN 0.760 nan 8.150 nan 0.000 0.443 52 A N -1.440 121.197 122.820 -0.304 0.000 2.278 52 A HA 0.531 4.856 4.320 0.009 0.000 0.212 52 A C 1.195 178.670 177.584 -0.181 0.000 1.213 52 A CA 0.902 52.648 52.037 -0.485 0.000 0.840 52 A CB -1.162 17.506 19.000 -0.553 0.000 0.866 52 A HN 2.005 nan 8.150 nan 0.000 0.489 53 A N -1.595 121.163 122.820 -0.104 0.000 2.416 53 A HA -0.117 4.208 4.320 0.009 0.000 0.293 53 A C 0.351 177.911 177.584 -0.040 0.000 1.452 53 A CA 1.097 53.107 52.037 -0.046 0.000 0.738 53 A CB -1.789 17.203 19.000 -0.013 0.000 1.123 53 A HN 0.781 nan 8.150 nan 0.000 0.389 54 L N -0.058 121.134 121.223 -0.051 0.000 3.016 54 L HA 0.479 4.824 4.340 0.009 0.000 0.267 54 L C 1.335 178.171 176.870 -0.056 0.000 1.182 54 L CA 1.067 55.878 54.840 -0.049 0.000 0.997 54 L CB 0.329 42.355 42.059 -0.055 0.000 1.354 54 L HN 1.854 nan 8.230 nan 0.000 0.569 55 G N 1.989 110.760 108.800 -0.048 0.000 2.515 55 G HA2 -0.194 3.772 3.960 0.009 0.000 0.208 55 G HA3 -0.194 3.772 3.960 0.009 0.000 0.208 55 G C 0.199 175.059 174.900 -0.066 0.000 0.737 55 G CA 0.323 45.393 45.100 -0.051 0.000 0.987 55 G HN 0.820 nan 8.290 nan 0.000 0.307 56 D N -0.502 119.870 120.400 -0.048 0.000 5.624 56 D HA -0.300 4.345 4.640 0.009 0.000 0.191 56 D C 1.083 177.330 176.300 -0.090 0.000 1.700 56 D CA 0.901 54.868 54.000 -0.056 0.000 1.194 56 D CB -0.291 40.480 40.800 -0.049 0.000 0.844 56 D HN 1.164 nan 8.370 nan 0.000 0.640 57 I N -0.548 119.965 120.570 -0.096 0.000 3.251 57 I HA 0.102 4.278 4.170 0.009 0.000 0.277 57 I C 2.064 178.093 176.117 -0.148 0.000 1.268 57 I CA 1.052 62.278 61.300 -0.124 0.000 1.449 57 I CB -0.549 37.367 38.000 -0.140 0.000 1.083 57 I HN 0.579 nan 8.210 nan 0.000 0.464 58 G N 1.440 110.156 108.800 -0.140 0.000 2.534 58 G HA2 -0.259 3.706 3.960 0.009 0.000 0.217 58 G HA3 -0.259 3.706 3.960 0.009 0.000 0.217 58 G C 1.488 176.227 174.900 -0.267 0.000 1.128 58 G CA 0.769 45.780 45.100 -0.148 0.000 0.784 58 G HN 0.499 nan 8.290 nan 0.000 0.542 59 K N -0.138 120.085 120.400 -0.294 0.000 2.366 59 K HA 0.179 4.504 4.320 0.009 0.000 0.198 59 K C 1.697 177.944 176.600 -0.588 0.000 1.044 59 K CA 0.433 56.443 56.287 -0.463 0.000 0.973 59 K CB -0.263 32.072 32.500 -0.275 0.000 0.767 59 K HN 0.182 nan 8.250 nan 0.000 0.475 60 L N 0.613 121.647 121.223 -0.315 0.000 2.612 60 L HA 0.331 4.677 4.340 0.009 0.000 0.230 60 L C -0.948 175.975 176.870 0.090 0.000 1.140 60 L CA 0.279 55.044 54.840 -0.126 0.000 0.896 60 L CB -0.919 41.061 42.059 -0.132 0.000 1.065 60 L HN 0.251 nan 8.230 nan 0.000 0.447 61 F N -1.288 118.680 119.950 0.031 0.000 2.176 61 F HA -0.200 4.332 4.527 0.009 0.000 0.326 61 F C -2.030 173.819 175.800 0.081 0.000 1.164 61 F CA 0.417 58.450 58.000 0.056 0.000 0.945 61 F CB -1.102 37.942 39.000 0.074 0.000 4.064 61 F HN 0.120 nan 8.300 nan 0.000 0.208 62 P HA 0.215 nan 4.420 nan 0.000 0.406 62 P C -0.315 177.131 177.300 0.244 0.000 1.492 62 P CA -0.028 63.259 63.100 0.311 0.000 1.649 62 P CB 0.835 32.658 31.700 0.206 0.000 1.962 63 D N -0.473 120.068 120.400 0.235 0.000 2.479 63 D HA -0.000 4.645 4.640 0.009 0.000 0.216 63 D C 0.315 176.623 176.300 0.013 0.000 1.110 63 D CA 0.570 54.602 54.000 0.054 0.000 0.841 63 D CB 0.462 41.150 40.800 -0.188 0.000 1.040 63 D HN -0.065 nan 8.370 nan 0.000 0.505 64 T N 1.897 116.510 114.554 0.098 0.000 3.473 64 T HA -0.198 4.158 4.350 0.009 0.000 0.403 64 T C -0.791 173.896 174.700 -0.022 0.000 0.768 64 T CA 0.424 62.562 62.100 0.063 0.000 2.009 64 T CB -1.558 67.354 68.868 0.074 0.000 1.715 64 T HN 0.158 nan 8.240 nan 0.000 0.666 65 D N 3.549 123.903 120.400 -0.077 0.000 2.348 65 D HA 0.175 4.821 4.640 0.009 0.000 0.259 65 D C -1.845 174.407 176.300 -0.079 0.000 1.296 65 D CA -1.083 52.838 54.000 -0.131 0.000 0.931 65 D CB 0.984 41.638 40.800 -0.243 0.000 1.067 65 D HN 0.341 nan 8.370 nan 0.000 0.503 66 P HA -0.188 nan 4.420 nan 0.000 0.143 66 P C -0.008 177.198 177.300 -0.158 0.000 0.769 66 P CA 0.791 63.831 63.100 -0.101 0.000 1.101 66 P CB 0.056 31.707 31.700 -0.082 0.000 1.400 67 A N 1.556 124.230 122.820 -0.243 0.000 3.512 67 A HA 0.124 4.450 4.320 0.009 0.000 0.183 67 A C -0.691 176.358 177.584 -0.891 0.000 1.313 67 A CA -0.211 51.482 52.037 -0.573 0.000 1.279 67 A CB -0.169 18.561 19.000 -0.451 0.000 0.987 67 A HN 0.196 nan 8.150 nan 0.000 0.455 68 F N 0.842 120.810 119.950 0.030 0.000 2.610 68 F HA 0.732 5.265 4.527 0.009 0.000 0.355 68 F C -0.185 175.630 175.800 0.024 0.000 1.140 68 F CA -0.580 57.440 58.000 0.033 0.000 1.037 68 F CB 2.250 41.285 39.000 0.058 0.000 1.287 68 F HN 0.229 nan 8.300 nan 0.000 0.457 69 K N 2.068 122.532 120.400 0.106 0.000 2.820 69 K HA 0.441 4.766 4.320 0.009 0.000 0.346 69 K C -0.185 176.382 176.600 -0.055 0.000 1.337 69 K CA 0.333 56.617 56.287 -0.005 0.000 1.114 69 K CB 0.195 32.685 32.500 -0.016 0.000 1.366 69 K HN 0.894 nan 8.250 nan 0.000 0.441 70 G N 1.162 109.913 108.800 -0.082 0.000 2.164 70 G HA2 0.309 4.275 3.960 0.009 0.000 0.154 70 G HA3 0.309 4.275 3.960 0.009 0.000 0.154 70 G C -0.215 174.665 174.900 -0.034 0.000 1.014 70 G CA 0.096 45.156 45.100 -0.067 0.000 0.683 70 G HN 1.257 nan 8.290 nan 0.000 0.500 71 A N 0.836 123.650 122.820 -0.009 0.000 2.342 71 A HA 0.703 5.028 4.320 0.009 0.000 0.323 71 A C 0.146 177.744 177.584 0.023 0.000 1.125 71 A CA 0.142 52.196 52.037 0.029 0.000 0.785 71 A CB 1.058 20.124 19.000 0.109 0.000 1.221 71 A HN 0.652 nan 8.150 nan 0.000 0.463 72 D N 1.761 122.167 120.400 0.011 0.000 2.363 72 D HA 0.105 4.750 4.640 0.009 0.000 0.240 72 D C 0.967 177.288 176.300 0.034 0.000 1.236 72 D CA 0.256 54.257 54.000 0.002 0.000 0.927 72 D CB 0.317 41.096 40.800 -0.035 0.000 1.150 72 D HN 0.196 nan 8.370 nan 0.000 0.458 73 S N -0.281 115.447 115.700 0.046 0.000 2.400 73 S HA -0.152 4.323 4.470 0.009 0.000 0.232 73 S C 1.794 176.414 174.600 0.033 0.000 1.025 73 S CA 0.659 58.918 58.200 0.098 0.000 0.993 73 S CB -0.165 63.052 63.200 0.028 0.000 0.808 73 S HN 0.414 nan 8.310 nan 0.000 0.478 74 R N 1.076 121.561 120.500 -0.026 0.000 2.081 74 R HA -0.049 4.296 4.340 0.009 0.000 0.235 74 R C 2.168 178.461 176.300 -0.012 0.000 1.131 74 R CA 1.175 57.244 56.100 -0.052 0.000 0.960 74 R CB -0.339 29.883 30.300 -0.129 0.000 0.856 74 R HN 0.570 nan 8.270 nan 0.000 0.436 75 E N 0.484 120.692 120.200 0.013 0.000 2.072 75 E HA -0.111 4.245 4.350 0.009 0.000 0.191 75 E C 2.163 178.797 176.600 0.058 0.000 0.985 75 E CA 0.783 57.216 56.400 0.054 0.000 0.801 75 E CB -0.049 29.703 29.700 0.087 0.000 0.750 75 E HN 0.239 nan 8.360 nan 0.000 0.452 76 L N 0.625 121.874 121.223 0.044 0.000 2.046 76 L HA -0.202 4.144 4.340 0.009 0.000 0.208 76 L C 2.575 179.434 176.870 -0.019 0.000 1.077 76 L CA 0.491 55.322 54.840 -0.015 0.000 0.747 76 L CB -0.434 41.626 42.059 0.001 0.000 0.896 76 L HN 0.202 nan 8.230 nan 0.000 0.432 77 L N 0.060 121.293 121.223 0.017 0.000 2.017 77 L HA -0.196 4.149 4.340 0.009 0.000 0.208 77 L C 2.734 179.644 176.870 0.066 0.000 1.073 77 L CA 1.736 56.590 54.840 0.024 0.000 0.745 77 L CB -0.549 41.510 42.059 0.000 0.000 0.894 77 L HN 0.085 nan 8.230 nan 0.000 0.432 78 R N -0.677 119.863 120.500 0.067 0.000 2.081 78 R HA -0.200 4.145 4.340 0.009 0.000 0.235 78 R C 2.204 178.583 176.300 0.132 0.000 1.131 78 R CA 1.391 57.568 56.100 0.128 0.000 0.960 78 R CB -0.346 30.012 30.300 0.096 0.000 0.856 78 R HN 0.425 nan 8.270 nan 0.000 0.436 79 E N 1.100 121.324 120.200 0.040 0.000 2.031 79 E HA -0.143 4.212 4.350 0.009 0.000 0.193 79 E C 1.827 178.395 176.600 -0.054 0.000 0.994 79 E CA 1.827 58.195 56.400 -0.052 0.000 0.800 79 E CB -0.298 29.229 29.700 -0.288 0.000 0.752 79 E HN 0.268 nan 8.360 nan 0.000 0.447 80 A N 1.019 123.810 122.820 -0.047 0.000 1.917 80 A HA -0.204 4.122 4.320 0.009 0.000 0.219 80 A C 2.329 179.981 177.584 0.114 0.000 1.182 80 A CA 1.593 53.626 52.037 -0.008 0.000 0.633 80 A CB -1.478 17.524 19.000 0.005 0.000 0.819 80 A HN 0.707 nan 8.150 nan 0.000 0.448 81 W N 0.468 121.736 121.300 -0.053 0.000 2.363 81 W HA -0.168 4.498 4.660 0.009 0.000 0.296 81 W C 2.409 178.924 176.519 -0.008 0.000 1.212 81 W CA 1.445 58.775 57.345 -0.024 0.000 1.260 81 W CB -0.162 29.292 29.460 -0.010 0.000 1.131 81 W HN 0.393 nan 8.180 nan 0.000 0.530 82 R N 0.783 121.280 120.500 -0.004 0.000 2.105 82 R HA -0.181 4.165 4.340 0.009 0.000 0.239 82 R C 2.304 178.517 176.300 -0.145 0.000 1.135 82 R CA 1.569 57.605 56.100 -0.107 0.000 0.967 82 R CB -0.335 29.962 30.300 -0.005 0.000 0.861 82 R HN 0.179 nan 8.270 nan 0.000 0.442 83 R N -0.105 120.335 120.500 -0.099 0.000 2.115 83 R HA -0.007 4.339 4.340 0.009 0.000 0.226 83 R C 2.312 178.550 176.300 -0.103 0.000 1.100 83 R CA 1.071 57.121 56.100 -0.083 0.000 0.980 83 R CB -0.151 30.112 30.300 -0.063 0.000 0.875 83 R HN 0.318 nan 8.270 nan 0.000 0.445 84 I N 1.151 121.625 120.570 -0.160 0.000 2.286 84 I HA -0.243 3.932 4.170 0.009 0.000 0.245 84 I C 2.324 178.304 176.117 -0.229 0.000 1.104 84 I CA 1.294 62.487 61.300 -0.178 0.000 1.397 84 I CB -0.302 37.586 38.000 -0.187 0.000 1.072 84 I HN 0.185 nan 8.210 nan 0.000 0.417 85 Q N 0.837 120.346 119.800 -0.485 0.000 2.170 85 Q HA -0.168 4.177 4.340 0.009 0.000 0.203 85 Q C 2.476 178.366 176.000 -0.184 0.000 0.976 85 Q CA 1.509 57.069 55.803 -0.405 0.000 0.858 85 Q CB -0.284 28.144 28.738 -0.516 0.000 0.907 85 Q HN 0.560 nan 8.270 nan 0.000 0.433 86 A N 2.095 124.830 122.820 -0.143 0.000 1.917 86 A HA -0.199 4.126 4.320 0.009 0.000 0.219 86 A C 1.629 179.187 177.584 -0.044 0.000 1.182 86 A CA 1.380 53.372 52.037 -0.076 0.000 0.633 86 A CB -0.312 18.656 19.000 -0.054 0.000 0.819 86 A HN 0.179 nan 8.150 nan 0.000 0.448 87 K N -0.477 119.928 120.400 0.007 0.000 2.790 87 K HA 0.250 4.575 4.320 0.009 0.000 0.229 87 K C 0.784 177.336 176.600 -0.079 0.000 1.040 87 K CA 0.350 56.664 56.287 0.045 0.000 1.211 87 K CB -0.672 31.962 32.500 0.225 0.000 1.002 87 K HN 0.641 nan 8.250 nan 0.000 0.479 88 G N 1.133 109.866 108.800 -0.110 0.000 2.283 88 G HA2 -0.301 3.664 3.960 0.009 0.000 0.280 88 G HA3 -0.301 3.664 3.960 0.009 0.000 0.280 88 G C -0.511 174.231 174.900 -0.264 0.000 1.029 88 G CA 0.222 45.212 45.100 -0.183 0.000 0.840 88 G HN 0.382 nan 8.290 nan 0.000 0.505 89 Y N -0.740 119.478 120.300 -0.137 0.000 2.387 89 Y HA 0.682 5.238 4.550 0.010 0.000 0.330 89 Y C 0.821 176.635 175.900 -0.142 0.000 1.133 89 Y CA -0.011 58.023 58.100 -0.110 0.000 1.152 89 Y CB 2.303 40.703 38.460 -0.099 0.000 1.215 89 Y HN 0.145 nan 8.280 nan 0.000 0.466 90 T N 3.425 118.083 114.554 0.174 0.000 2.893 90 T HA 0.435 4.791 4.350 0.009 0.000 0.291 90 T C -1.455 173.466 174.700 0.368 0.000 1.028 90 T CA -0.749 61.469 62.100 0.197 0.000 0.995 90 T CB 0.714 69.660 68.868 0.131 0.000 1.051 90 T HN 0.490 nan 8.240 nan 0.000 0.470 91 L N 4.449 125.994 121.223 0.536 0.000 2.416 91 L HA 0.608 4.953 4.340 0.009 0.000 0.272 91 L C 0.995 177.982 176.870 0.195 0.000 1.161 91 L CA 0.857 55.931 54.840 0.391 0.000 0.845 91 L CB 0.638 42.818 42.059 0.201 0.000 1.119 91 L HN 0.834 nan 8.230 nan 0.000 0.464 92 G N 4.191 113.075 108.800 0.139 0.000 2.760 92 G HA2 0.109 4.074 3.960 0.009 0.000 0.214 92 G HA3 0.109 4.074 3.960 0.009 0.000 0.214 92 G C 0.061 174.993 174.900 0.053 0.000 1.212 92 G CA 0.511 45.666 45.100 0.092 0.000 0.858 92 G HN 0.856 nan 8.290 nan 0.000 0.611 93 N N -1.304 117.415 118.700 0.032 0.000 3.043 93 N HA 0.365 5.111 4.740 0.009 0.000 0.243 93 N C -1.625 173.875 175.510 -0.018 0.000 1.347 93 N CA -0.050 53.001 53.050 0.002 0.000 0.896 93 N CB 2.104 40.596 38.487 0.009 0.000 1.501 93 N HN 0.781 nan 8.380 nan 0.000 0.504 94 V N -1.358 118.531 119.914 -0.041 0.000 2.925 94 V HA 0.744 4.869 4.120 0.009 0.000 0.311 94 V C -1.615 174.452 176.094 -0.045 0.000 1.104 94 V CA -0.628 61.641 62.300 -0.051 0.000 0.954 94 V CB 1.885 33.655 31.823 -0.088 0.000 1.022 94 V HN 0.841 nan 8.190 nan 0.000 0.427 95 D N 1.986 122.362 120.400 -0.039 0.000 2.787 95 D HA 0.703 5.348 4.640 0.009 0.000 0.246 95 D C -1.098 175.179 176.300 -0.040 0.000 1.150 95 D CA -0.167 53.813 54.000 -0.033 0.000 0.864 95 D CB 2.255 43.044 40.800 -0.018 0.000 1.481 95 D HN 0.646 nan 8.370 nan 0.000 0.509 96 V N 2.416 122.306 119.914 -0.040 0.000 2.715 96 V HA 0.684 4.809 4.120 0.009 0.000 0.310 96 V C 0.015 176.092 176.094 -0.028 0.000 1.054 96 V CA -0.576 61.699 62.300 -0.042 0.000 0.928 96 V CB 2.166 33.961 31.823 -0.047 0.000 1.007 96 V HN 0.679 nan 8.190 nan 0.000 0.437 97 T N 4.759 119.299 114.554 -0.024 0.000 2.965 97 T HA 0.578 4.933 4.350 0.009 0.000 0.306 97 T C -0.507 174.186 174.700 -0.011 0.000 0.991 97 T CA -0.129 61.966 62.100 -0.009 0.000 1.001 97 T CB 0.742 69.616 68.868 0.010 0.000 0.984 97 T HN 0.378 nan 8.240 nan 0.000 0.446 98 I N 3.834 124.395 120.570 -0.016 0.000 2.365 98 I HA 0.455 4.631 4.170 0.009 0.000 0.291 98 I C -0.160 175.950 176.117 -0.012 0.000 1.004 98 I CA -0.655 60.631 61.300 -0.023 0.000 1.311 98 I CB 1.090 39.075 38.000 -0.026 0.000 1.401 98 I HN 0.488 nan 8.210 nan 0.000 0.491 99 I N 6.415 126.977 120.570 -0.013 0.000 2.390 99 I HA 0.678 4.854 4.170 0.009 0.000 0.283 99 I C -0.129 175.977 176.117 -0.018 0.000 1.016 99 I CA -0.194 61.099 61.300 -0.011 0.000 1.151 99 I CB 1.252 39.252 38.000 0.000 0.000 1.293 99 I HN 0.666 nan 8.210 nan 0.000 0.458 100 A N 4.401 127.216 122.820 -0.008 0.000 2.574 100 A HA 0.498 4.824 4.320 0.009 0.000 0.297 100 A C -0.104 177.497 177.584 0.028 0.000 1.062 100 A CA -0.467 51.581 52.037 0.018 0.000 0.686 100 A CB 2.054 21.065 19.000 0.019 0.000 1.285 100 A HN 0.527 nan 8.150 nan 0.000 0.403 101 Q N 0.445 120.284 119.800 0.065 0.000 2.212 101 Q HA 0.481 4.827 4.340 0.009 0.000 0.199 101 Q C 0.428 176.465 176.000 0.061 0.000 0.950 101 Q CA 1.990 57.830 55.803 0.062 0.000 0.863 101 Q CB 0.236 29.028 28.738 0.091 0.000 0.944 101 Q HN 1.640 nan 8.270 nan 0.000 0.465 102 A N -0.400 122.454 122.820 0.057 0.000 2.597 102 A HA 0.607 4.932 4.320 0.009 0.000 0.292 102 A C -2.787 174.602 177.584 -0.325 0.000 1.057 102 A CA -1.169 50.859 52.037 -0.016 0.000 0.674 102 A CB 0.757 19.845 19.000 0.146 0.000 1.278 102 A HN 0.073 nan 8.150 nan 0.000 0.416 103 P HA 0.257 nan 4.420 nan 0.000 0.279 103 P C -0.443 176.839 177.300 -0.031 0.000 1.282 103 P CA -0.247 62.752 63.100 -0.168 0.000 0.788 103 P CB 0.649 32.256 31.700 -0.156 0.000 1.139 107 P HA -0.088 nan 4.420 nan 0.000 0.221 107 P C 0.933 178.041 177.300 -0.320 0.000 1.150 107 P CA 1.266 64.194 63.100 -0.286 0.000 0.800 107 P CB -0.152 31.303 31.700 -0.408 0.000 0.787 108 H N -1.013 118.034 119.070 -0.038 0.000 2.563 108 H HA 0.201 4.762 4.556 0.009 0.000 0.264 108 H C 2.210 177.499 175.328 -0.064 0.000 0.957 108 H CA 0.027 56.046 56.048 -0.048 0.000 1.173 108 H CB -0.056 29.688 29.762 -0.030 0.000 1.420 108 H HN 0.164 nan 8.280 nan 0.000 0.551 109 I N 2.239 122.827 120.570 0.031 0.000 2.068 109 I HA -0.244 3.932 4.170 0.009 0.000 0.238 109 I C -0.135 175.953 176.117 -0.049 0.000 1.046 109 I CA 1.464 62.758 61.300 -0.009 0.000 1.306 109 I CB -1.478 36.507 38.000 -0.024 0.000 1.023 109 I HN 0.205 nan 8.210 nan 0.000 0.399 110 P HA -0.228 nan 4.420 nan 0.000 0.217 110 P C 0.901 178.114 177.300 -0.145 0.000 1.158 110 P CA 1.566 64.608 63.100 -0.096 0.000 0.887 110 P CB -0.144 31.503 31.700 -0.089 0.000 0.792 114 V N 1.844 121.657 119.914 -0.167 0.000 2.295 114 V HA -0.217 3.908 4.120 0.009 0.000 0.246 114 V C 2.036 178.122 176.094 -0.013 0.000 1.049 114 V CA 2.286 64.496 62.300 -0.150 0.000 1.024 114 V CB -0.587 31.077 31.823 -0.266 0.000 0.648 114 V HN 0.182 nan 8.190 nan 0.000 0.447 115 F N -0.331 119.595 119.950 -0.040 0.000 2.069 115 F HA -0.225 4.307 4.527 0.009 0.000 0.298 115 F C 2.343 178.108 175.800 -0.059 0.000 1.113 115 F CA 1.674 59.650 58.000 -0.040 0.000 1.214 115 F CB -0.374 38.604 39.000 -0.038 0.000 0.978 115 F HN 0.098 nan 8.300 nan 0.000 0.474 116 I N 0.333 120.980 120.570 0.130 0.000 2.163 116 I HA -0.336 3.839 4.170 0.009 0.000 0.243 116 I C 2.692 178.778 176.117 -0.052 0.000 1.085 116 I CA 1.240 62.539 61.300 -0.002 0.000 1.347 116 I CB -0.782 37.192 38.000 -0.043 0.000 1.044 116 I HN 0.101 nan 8.210 nan 0.000 0.408 117 A N 0.089 122.887 122.820 -0.037 0.000 2.019 117 A HA -0.214 4.111 4.320 0.009 0.000 0.219 117 A C 2.200 179.781 177.584 -0.004 0.000 1.164 117 A CA 1.652 53.661 52.037 -0.045 0.000 0.644 117 A CB -0.476 18.490 19.000 -0.056 0.000 0.805 117 A HN 0.478 nan 8.150 nan 0.000 0.449 118 E N -0.184 120.038 120.200 0.037 0.000 2.014 118 E HA -0.134 4.221 4.350 0.009 0.000 0.190 118 E C 1.475 178.097 176.600 0.036 0.000 0.980 118 E CA 0.929 57.366 56.400 0.062 0.000 0.807 118 E CB -0.170 29.596 29.700 0.110 0.000 0.770 118 E HN 0.506 nan 8.360 nan 0.000 0.451 119 D N 0.827 121.236 120.400 0.014 0.000 2.133 119 D HA -0.181 4.464 4.640 0.009 0.000 0.195 119 D C 1.861 178.117 176.300 -0.075 0.000 0.997 119 D CA 1.104 55.098 54.000 -0.010 0.000 0.840 119 D CB -0.114 40.665 40.800 -0.035 0.000 0.947 119 D HN 0.190 nan 8.370 nan 0.000 0.452 120 L N -0.263 120.813 121.223 -0.246 0.000 2.591 120 L HA 0.184 4.530 4.340 0.009 0.000 0.228 120 L C 0.832 177.611 176.870 -0.151 0.000 1.133 120 L CA 0.045 54.502 54.840 -0.638 0.000 0.880 120 L CB -0.246 41.303 42.059 -0.850 0.000 1.033 120 L HN 0.007 nan 8.230 nan 0.000 0.450 121 G N 1.514 110.326 108.800 0.019 0.000 2.331 121 G HA2 -0.234 3.731 3.960 0.009 0.000 0.254 121 G HA3 -0.234 3.731 3.960 0.009 0.000 0.254 121 G C -0.122 174.845 174.900 0.112 0.000 0.879 121 G CA 0.164 45.335 45.100 0.118 0.000 1.287 121 G HN 0.552 nan 8.290 nan 0.000 0.383 122 C N -0.265 119.077 119.300 0.071 0.000 3.253 122 C HA 0.848 5.314 4.460 0.009 0.000 0.362 122 C C 0.024 175.087 174.990 0.123 0.000 1.487 122 C CA -1.030 58.041 59.018 0.089 0.000 1.179 122 C CB 1.168 28.934 27.740 0.043 0.000 1.660 122 C HN 1.156 nan 8.230 nan 0.000 0.438 126 D N 0.691 121.078 120.400 -0.022 0.000 2.340 126 D HA 0.117 4.763 4.640 0.009 0.000 0.217 126 D C 0.455 176.728 176.300 -0.045 0.000 1.081 126 D CA 0.331 54.322 54.000 -0.014 0.000 0.842 126 D CB 1.837 42.641 40.800 0.008 0.000 0.934 126 D HN 0.057 nan 8.370 nan 0.000 0.511 127 V N 0.567 120.442 119.914 -0.065 0.000 2.569 127 V HA 0.492 4.618 4.120 0.009 0.000 0.301 127 V C -1.578 174.477 176.094 -0.065 0.000 1.044 127 V CA -0.779 61.477 62.300 -0.073 0.000 0.874 127 V CB 2.131 33.900 31.823 -0.091 0.000 1.002 127 V HN -0.117 nan 8.190 nan 0.000 0.424 128 N N 4.364 123.033 118.700 -0.052 0.000 2.314 128 N HA 0.822 5.567 4.740 0.009 0.000 0.304 128 N C -1.565 173.920 175.510 -0.041 0.000 1.073 128 N CA -0.402 52.621 53.050 -0.044 0.000 0.822 128 N CB 2.351 40.819 38.487 -0.032 0.000 1.280 128 N HN 0.576 nan 8.380 nan 0.000 0.489 129 V N 2.346 122.237 119.914 -0.038 0.000 2.760 129 V HA 0.559 4.684 4.120 0.009 0.000 0.309 129 V C -0.574 175.505 176.094 -0.024 0.000 1.077 129 V CA -0.784 61.497 62.300 -0.032 0.000 0.910 129 V CB 1.678 33.482 31.823 -0.032 0.000 1.008 129 V HN 0.864 nan 8.190 nan 0.000 0.424 130 K N 2.986 123.374 120.400 -0.019 0.000 2.469 130 K HA 1.008 5.334 4.320 0.009 0.000 0.268 130 K C -1.095 175.499 176.600 -0.010 0.000 1.027 130 K CA -0.897 55.381 56.287 -0.014 0.000 0.893 130 K CB 2.769 35.262 32.500 -0.012 0.000 1.460 130 K HN 0.889 nan 8.250 nan 0.000 0.449 131 A N 0.275 123.091 122.820 -0.007 0.000 2.498 131 A HA 0.770 5.095 4.320 0.009 0.000 0.298 131 A C -1.250 176.331 177.584 -0.004 0.000 1.075 131 A CA -0.611 51.423 52.037 -0.005 0.000 0.714 131 A CB 2.228 21.227 19.000 -0.002 0.000 1.299 131 A HN 0.692 nan 8.150 nan 0.000 0.407 132 T N -0.151 114.401 114.554 -0.003 0.000 2.840 132 T HA 0.699 5.054 4.350 0.009 0.000 0.317 132 T C -0.264 174.432 174.700 -0.007 0.000 1.401 132 T CA 0.348 62.446 62.100 -0.004 0.000 1.028 132 T CB 1.462 70.329 68.868 -0.002 0.000 1.317 132 T HN 1.588 nan 8.240 nan 0.000 0.495 133 T N -0.750 113.800 114.554 -0.008 0.000 2.922 133 T HA 0.605 4.961 4.350 0.009 0.000 0.281 133 T C 0.784 175.470 174.700 -0.024 0.000 1.005 133 T CA -0.077 62.016 62.100 -0.011 0.000 0.982 133 T CB 1.181 70.048 68.868 -0.002 0.000 1.158 133 T HN 0.706 nan 8.240 nan 0.000 0.566 134 T N -1.705 112.828 114.554 -0.036 0.000 3.269 134 T HA 0.270 4.625 4.350 0.009 0.000 0.269 134 T C -0.119 174.561 174.700 -0.033 0.000 0.993 134 T CA -0.628 61.442 62.100 -0.049 0.000 0.909 134 T CB -0.577 68.233 68.868 -0.097 0.000 1.115 134 T HN 0.725 nan 8.240 nan 0.000 0.543 135 E N 1.607 121.797 120.200 -0.017 0.000 2.269 135 E HA -0.220 4.136 4.350 0.009 0.000 0.223 135 E C 0.188 176.785 176.600 -0.005 0.000 1.244 135 E CA 0.765 57.161 56.400 -0.008 0.000 0.713 135 E CB -1.843 27.852 29.700 -0.008 0.000 1.178 135 E HN 0.818 nan 8.360 nan 0.000 0.370 136 K N -1.578 118.821 120.400 -0.002 0.000 3.069 136 K HA -0.205 4.121 4.320 0.009 0.000 0.267 136 K C 0.021 176.619 176.600 -0.002 0.000 1.082 136 K CA 1.127 57.418 56.287 0.006 0.000 0.782 136 K CB -0.864 31.645 32.500 0.014 0.000 1.230 136 K HN 0.387 nan 8.250 nan 0.000 0.488 137 L N -0.104 121.105 121.223 -0.024 0.000 2.354 137 L HA 0.721 5.066 4.340 0.009 0.000 0.269 137 L C 1.023 177.849 176.870 -0.073 0.000 1.005 137 L CA -0.360 54.461 54.840 -0.032 0.000 0.819 137 L CB 1.929 43.969 42.059 -0.032 0.000 1.311 137 L HN 0.342 nan 8.230 nan 0.000 0.423 138 G N 1.262 110.029 108.800 -0.056 0.000 2.828 138 G HA2 -0.308 3.658 3.960 0.009 0.000 0.463 138 G HA3 -0.308 3.658 3.960 0.009 0.000 0.463 138 G C -0.016 174.833 174.900 -0.085 0.000 1.394 138 G CA 0.198 45.234 45.100 -0.108 0.000 0.862 138 G HN 0.837 nan 8.290 nan 0.000 0.540 139 F N -0.742 119.236 119.950 0.046 0.000 2.408 139 F HA 0.075 4.605 4.527 0.006 0.000 0.300 139 F C 2.439 178.276 175.800 0.063 0.000 1.090 139 F CA 1.919 59.950 58.000 0.051 0.000 1.427 139 F CB -1.177 37.845 39.000 0.037 0.000 1.070 139 F HN 0.715 nan 8.300 nan 0.000 0.549 140 T N -2.460 111.810 114.554 -0.475 0.000 2.894 140 T HA 0.175 4.530 4.350 0.009 0.000 0.258 140 T C 2.290 176.963 174.700 -0.046 0.000 1.043 140 T CA 0.656 62.620 62.100 -0.225 0.000 1.141 140 T CB -1.201 67.438 68.868 -0.381 0.000 0.873 140 T HN 0.350 nan 8.240 nan 0.000 0.449 141 G N 2.258 111.011 108.800 -0.079 0.000 2.440 141 G HA2 -0.102 3.863 3.960 0.009 0.000 0.218 141 G HA3 -0.102 3.863 3.960 0.009 0.000 0.218 141 G C 1.056 175.986 174.900 0.049 0.000 1.154 141 G CA 0.123 45.216 45.100 -0.011 0.000 0.767 141 G HN 0.483 nan 8.290 nan 0.000 0.552 142 R N -0.760 119.787 120.500 0.079 0.000 2.546 142 R HA 0.434 4.780 4.340 0.009 0.000 0.266 142 R C 0.941 177.358 176.300 0.195 0.000 1.086 142 R CA -0.033 56.140 56.100 0.121 0.000 1.160 142 R CB 0.522 30.899 30.300 0.129 0.000 1.138 142 R HN 0.077 nan 8.270 nan 0.000 0.567 143 G N 0.401 109.335 108.800 0.223 0.000 3.639 143 G HA2 -0.002 3.963 3.960 0.009 0.000 0.279 143 G HA3 -0.002 3.963 3.960 0.009 0.000 0.279 143 G C 0.372 175.614 174.900 0.569 0.000 1.312 143 G CA -0.228 45.092 45.100 0.367 0.000 1.355 143 G HN 0.636 nan 8.290 nan 0.000 0.595 144 E N -0.329 120.129 120.200 0.430 0.000 2.158 144 E HA 0.205 4.560 4.350 0.009 0.000 0.191 144 E C 1.402 178.146 176.600 0.240 0.000 0.982 144 E CA 0.623 57.242 56.400 0.364 0.000 0.823 144 E CB 0.427 30.297 29.700 0.283 0.000 0.766 144 E HN 0.459 nan 8.360 nan 0.000 0.468 145 G N -0.078 108.799 108.800 0.129 0.000 2.495 145 G HA2 0.515 4.480 3.960 0.009 0.000 0.294 145 G HA3 0.515 4.480 3.960 0.009 0.000 0.294 145 G C -1.666 173.084 174.900 -0.250 0.000 1.397 145 G CA -0.902 43.986 45.100 -0.353 0.000 0.790 145 G HN -0.026 nan 8.290 nan 0.000 0.486 146 I N 0.536 120.909 120.570 -0.328 0.000 2.509 146 I HA 0.678 4.853 4.170 0.009 0.000 0.293 146 I C 0.351 176.445 176.117 -0.037 0.000 1.020 146 I CA -0.865 60.352 61.300 -0.138 0.000 1.088 146 I CB 2.100 39.983 38.000 -0.194 0.000 1.267 146 I HN 0.775 nan 8.210 nan 0.000 0.430 147 A N 4.527 127.348 122.820 0.002 0.000 2.386 147 A HA 0.864 5.189 4.320 0.009 0.000 0.308 147 A C -1.373 176.142 177.584 -0.116 0.000 1.128 147 A CA -0.516 51.480 52.037 -0.069 0.000 0.789 147 A CB 1.967 21.040 19.000 0.120 0.000 1.325 147 A HN 0.814 nan 8.150 nan 0.000 0.437 148 C N 0.301 119.457 119.300 -0.239 0.000 3.006 148 C HA 0.670 5.135 4.460 0.009 0.000 0.359 148 C C -1.118 173.806 174.990 -0.111 0.000 1.103 148 C CA -0.341 58.597 59.018 -0.133 0.000 1.286 148 C CB 0.642 28.302 27.740 -0.133 0.000 1.694 148 C HN 0.954 nan 8.230 nan 0.000 0.511 149 E N 2.234 122.450 120.200 0.026 0.000 2.227 149 E HA 0.773 5.128 4.350 0.009 0.000 0.268 149 E C -0.714 175.849 176.600 -0.063 0.000 0.907 149 E CA -0.453 55.984 56.400 0.062 0.000 0.786 149 E CB 2.128 31.935 29.700 0.179 0.000 1.191 149 E HN 0.927 nan 8.360 nan 0.000 0.411 150 A N 1.610 124.322 122.820 -0.180 0.000 2.455 150 A HA 0.584 4.910 4.320 0.009 0.000 0.300 150 A C -0.906 176.563 177.584 -0.191 0.000 1.040 150 A CA -0.708 51.240 52.037 -0.149 0.000 0.697 150 A CB 1.139 20.067 19.000 -0.119 0.000 1.265 150 A HN 0.347 nan 8.150 nan 0.000 0.407 151 V N -1.000 118.863 119.914 -0.086 0.000 2.815 151 V HA 1.023 5.148 4.120 0.009 0.000 0.314 151 V C 0.099 176.177 176.094 -0.026 0.000 1.064 151 V CA -0.311 61.969 62.300 -0.033 0.000 0.952 151 V CB 1.193 33.031 31.823 0.025 0.000 1.020 151 V HN 2.113 nan 8.190 nan 0.000 0.439 152 A N 3.337 126.154 122.820 -0.005 0.000 2.539 152 A HA 0.907 5.233 4.320 0.009 0.000 0.296 152 A C -1.327 176.269 177.584 0.019 0.000 1.073 152 A CA -0.722 51.311 52.037 -0.006 0.000 0.700 152 A CB 2.039 21.030 19.000 -0.016 0.000 1.296 152 A HN 1.335 nan 8.150 nan 0.000 0.405 153 L N 2.273 123.512 121.223 0.028 0.000 2.441 153 L HA 0.594 4.940 4.340 0.009 0.000 0.270 153 L C -1.582 175.338 176.870 0.084 0.000 0.973 153 L CA -0.520 54.350 54.840 0.050 0.000 0.842 153 L CB 1.133 43.219 42.059 0.045 0.000 1.239 153 L HN 0.742 nan 8.230 nan 0.000 0.406 154 L N 4.985 126.272 121.223 0.105 0.000 2.334 154 L HA 0.643 4.988 4.340 0.009 0.000 0.270 154 L C -0.383 176.615 176.870 0.213 0.000 1.018 154 L CA -0.865 54.084 54.840 0.182 0.000 0.811 154 L CB 2.003 44.150 42.059 0.147 0.000 1.271 154 L HN 0.518 nan 8.230 nan 0.000 0.443 155 I N -0.878 119.840 120.570 0.247 0.000 2.892 155 I HA 0.544 4.719 4.170 0.009 0.000 0.306 155 I C -0.434 175.770 176.117 0.146 0.000 1.078 155 I CA -0.988 60.417 61.300 0.175 0.000 1.032 155 I CB 2.106 40.174 38.000 0.114 0.000 1.229 155 I HN 0.471 nan 8.210 nan 0.000 0.435 156 K N 0.000 120.419 120.400 0.031 0.000 2.780 156 K HA 0.000 4.325 4.320 0.009 0.000 0.191 156 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 156 K CB 0.000 32.395 32.500 -0.176 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543