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 3ccv_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.824 174.900 -0.126 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 2 I N -1.971 118.497 120.570 -0.170 0.000 3.223 2 I HA 0.871 5.041 4.170 0.000 0.000 0.317 2 I C 0.015 176.000 176.117 -0.221 0.000 1.050 2 I CA -0.755 60.405 61.300 -0.234 0.000 1.069 2 I CB 1.789 39.570 38.000 -0.364 0.000 1.406 2 I HN 0.377 nan 8.210 nan 0.000 0.596 3 S N -0.192 115.373 115.700 -0.225 0.000 2.569 3 S HA 0.474 4.944 4.470 0.000 0.000 0.280 3 S C -1.186 173.310 174.600 -0.173 0.000 1.111 3 S CA -0.464 57.632 58.200 -0.173 0.000 0.887 3 S CB 1.201 64.363 63.200 -0.063 0.000 1.095 3 S HN 0.447 nan 8.310 nan 0.000 0.476 4 Y N 2.195 122.484 120.300 -0.017 0.000 2.729 4 Y HA -0.031 4.519 4.550 0.000 0.000 0.331 4 Y C 1.952 177.840 175.900 -0.020 0.000 1.208 4 Y CA 0.172 58.278 58.100 0.009 0.000 1.521 4 Y CB 0.103 38.569 38.460 0.010 0.000 1.233 4 Y HN 0.779 nan 8.280 nan 0.000 0.539 5 S N 0.702 116.466 115.700 0.107 0.000 2.603 5 S HA 0.190 4.660 4.470 0.000 0.000 0.220 5 S C 0.180 174.745 174.600 -0.059 0.000 0.967 5 S CA -0.177 58.042 58.200 0.031 0.000 0.920 5 S CB -0.226 63.024 63.200 0.085 0.000 0.773 5 S HN 0.276 nan 8.310 nan 0.000 0.529 6 V N 1.539 121.385 119.914 -0.113 0.000 2.789 6 V HA 0.361 4.481 4.120 0.000 0.000 0.311 6 V C -0.191 175.851 176.094 -0.087 0.000 1.073 6 V CA -1.118 61.071 62.300 -0.185 0.000 0.921 6 V CB 2.019 33.568 31.823 -0.457 0.000 1.009 6 V HN 0.312 nan 8.190 nan 0.000 0.426 7 E N 2.032 122.189 120.200 -0.070 0.000 2.422 7 E HA 0.499 4.849 4.350 0.000 0.000 0.260 7 E C -0.128 176.431 176.600 -0.067 0.000 1.108 7 E CA 0.122 56.490 56.400 -0.052 0.000 0.943 7 E CB 0.881 30.557 29.700 -0.039 0.000 0.961 7 E HN 0.875 nan 8.360 nan 0.000 0.443 8 A N 2.617 125.394 122.820 -0.070 0.000 2.456 8 A HA 0.132 4.452 4.320 0.000 0.000 0.288 8 A C -1.234 176.314 177.584 -0.060 0.000 1.042 8 A CA -0.788 51.200 52.037 -0.081 0.000 0.738 8 A CB 1.235 20.151 19.000 -0.140 0.000 1.266 8 A HN 0.574 nan 8.150 nan 0.000 0.407 9 D N 5.163 125.542 120.400 -0.035 0.000 2.346 9 D HA 0.147 4.787 4.640 0.000 0.000 0.260 9 D C -1.055 175.247 176.300 0.003 0.000 1.252 9 D CA -1.329 52.665 54.000 -0.010 0.000 0.895 9 D CB 1.298 42.102 40.800 0.007 0.000 1.097 9 D HN 0.286 nan 8.370 nan 0.000 0.489 10 P HA -0.158 nan 4.420 nan 0.000 0.217 10 P C 0.675 178.048 177.300 0.123 0.000 1.148 10 P CA 0.854 63.974 63.100 0.034 0.000 0.828 10 P CB 0.536 32.248 31.700 0.020 0.000 0.783 11 D N -0.147 120.317 120.400 0.107 0.000 2.178 11 D HA -0.063 4.577 4.640 0.000 0.000 0.202 11 D C 1.359 177.829 176.300 0.283 0.000 0.974 11 D CA 1.765 55.846 54.000 0.135 0.000 0.841 11 D CB -0.307 40.528 40.800 0.057 0.000 0.953 11 D HN 0.349 nan 8.370 nan 0.000 0.478 12 T N -2.850 111.858 114.554 0.257 0.000 3.380 12 T HA 0.338 4.688 4.350 0.000 0.000 0.289 12 T C 0.108 174.841 174.700 0.055 0.000 1.012 12 T CA -0.551 61.735 62.100 0.309 0.000 0.944 12 T CB 0.712 69.675 68.868 0.159 0.000 1.172 12 T HN -0.237 nan 8.240 nan 0.000 0.502 13 T N 1.097 115.599 114.554 -0.087 0.000 2.889 13 T HA 0.748 5.098 4.350 0.000 0.000 0.315 13 T C -1.739 172.715 174.700 -0.411 0.000 1.291 13 T CA -0.346 61.584 62.100 -0.283 0.000 1.028 13 T CB 1.770 70.558 68.868 -0.133 0.000 1.235 13 T HN 0.588 nan 8.240 nan 0.000 0.491 14 A N 2.625 125.218 122.820 -0.378 0.000 2.435 14 A HA 0.893 5.213 4.320 0.000 0.000 0.304 14 A C -0.932 176.550 177.584 -0.170 0.000 1.064 14 A CA -0.713 51.158 52.037 -0.277 0.000 0.727 14 A CB 1.405 20.217 19.000 -0.313 0.000 1.284 14 A HN 0.717 nan 8.150 nan 0.000 0.415 15 K N -0.173 120.150 120.400 -0.128 0.000 2.395 15 K HA 0.894 5.214 4.320 0.000 0.000 0.245 15 K C -0.795 175.837 176.600 0.054 0.000 1.017 15 K CA -0.600 55.627 56.287 -0.099 0.000 0.852 15 K CB 2.637 34.915 32.500 -0.371 0.000 1.311 15 K HN 1.216 nan 8.250 nan 0.000 0.452 16 A N 1.255 124.199 122.820 0.208 0.000 2.590 16 A HA 0.646 4.966 4.320 0.000 0.000 0.294 16 A C -1.652 176.036 177.584 0.174 0.000 1.046 16 A CA -0.720 51.418 52.037 0.169 0.000 0.684 16 A CB 1.283 20.328 19.000 0.075 0.000 1.279 16 A HN 0.577 nan 8.150 nan 0.000 0.415 17 M N 1.113 120.750 119.600 0.063 0.000 2.618 17 M HA 0.573 5.053 4.480 0.000 0.000 0.281 17 M C -1.631 174.629 176.300 -0.066 0.000 1.267 17 M CA -0.445 54.830 55.300 -0.042 0.000 0.845 17 M CB 2.404 34.930 32.600 -0.123 0.000 1.732 17 M HN 0.604 nan 8.290 nan 0.000 0.461 18 L N 1.852 123.013 121.223 -0.102 0.000 2.365 18 L HA 0.639 4.979 4.340 0.000 0.000 0.273 18 L C -0.806 176.014 176.870 -0.084 0.000 1.000 18 L CA -1.005 53.775 54.840 -0.100 0.000 0.819 18 L CB 1.823 43.791 42.059 -0.151 0.000 1.284 18 L HN 0.572 nan 8.230 nan 0.000 0.418 19 R N 2.237 122.699 120.500 -0.064 0.000 2.534 19 R HA 0.283 4.623 4.340 0.000 0.000 0.301 19 R C -0.218 176.054 176.300 -0.047 0.000 0.961 19 R CA -0.737 55.328 56.100 -0.058 0.000 0.871 19 R CB 1.540 31.808 30.300 -0.053 0.000 1.170 19 R HN 0.638 nan 8.270 nan 0.000 0.446 20 E N 1.220 121.391 120.200 -0.049 0.000 2.365 20 E HA -0.253 4.097 4.350 0.000 0.000 0.237 20 E C -0.365 176.217 176.600 -0.030 0.000 1.238 20 E CA 0.726 57.100 56.400 -0.042 0.000 0.718 20 E CB -0.497 29.180 29.700 -0.038 0.000 1.218 20 E HN 0.191 nan 8.360 nan 0.000 0.387 21 R N 1.160 121.645 120.500 -0.026 0.000 2.449 21 R HA 0.081 4.421 4.340 0.000 0.000 0.296 21 R C 0.409 176.710 176.300 0.002 0.000 1.047 21 R CA 0.311 56.406 56.100 -0.009 0.000 1.018 21 R CB 0.355 30.650 30.300 -0.008 0.000 0.962 21 R HN 0.323 nan 8.270 nan 0.000 0.428 22 Q N 4.557 124.360 119.800 0.006 0.000 2.423 22 Q HA 0.273 4.613 4.340 0.000 0.000 0.235 22 Q C 0.073 176.088 176.000 0.024 0.000 1.100 22 Q CA 0.157 55.964 55.803 0.006 0.000 0.908 22 Q CB 0.454 29.195 28.738 0.005 0.000 1.312 22 Q HN 0.484 nan 8.270 nan 0.000 0.497 23 M N -1.606 118.013 119.600 0.031 0.000 2.732 23 M HA 0.396 4.876 4.480 0.000 0.000 0.272 23 M C -0.728 175.593 176.300 0.034 0.000 1.203 23 M CA -1.045 54.288 55.300 0.055 0.000 0.841 23 M CB 1.629 34.290 32.600 0.103 0.000 1.685 23 M HN 0.101 nan 8.290 nan 0.000 0.492 24 S N 0.705 116.398 115.700 -0.012 0.000 2.546 24 S HA 0.110 4.580 4.470 0.000 0.000 0.290 24 S C 0.317 174.895 174.600 -0.036 0.000 1.262 24 S CA -0.252 57.847 58.200 -0.168 0.000 1.083 24 S CB -0.011 62.786 63.200 -0.670 0.000 0.859 24 S HN 0.645 nan 8.310 nan 0.000 0.495 25 F N 5.732 125.572 119.950 -0.184 0.000 2.206 25 F HA 0.110 4.637 4.527 0.000 0.000 0.298 25 F C 1.852 177.558 175.800 -0.156 0.000 1.090 25 F CA 1.398 59.324 58.000 -0.124 0.000 1.323 25 F CB -0.377 38.547 39.000 -0.127 0.000 1.028 25 F HN 0.682 nan 8.300 nan 0.000 0.492 26 K N -0.602 119.557 120.400 -0.401 0.000 2.103 26 K HA -0.202 4.118 4.320 0.000 0.000 0.207 26 K C 1.939 178.322 176.600 -0.362 0.000 1.048 26 K CA 1.989 57.952 56.287 -0.540 0.000 0.930 26 K CB -0.607 31.476 32.500 -0.695 0.000 0.716 26 K HN 0.502 nan 8.250 nan 0.000 0.444 27 H N -0.203 118.682 119.070 -0.307 0.000 2.389 27 H HA -0.009 4.547 4.556 0.000 0.000 0.299 27 H C 2.322 177.514 175.328 -0.227 0.000 1.081 27 H CA 0.770 56.648 56.048 -0.282 0.000 1.345 27 H CB 0.251 29.971 29.762 -0.070 0.000 1.393 27 H HN 0.099 nan 8.280 nan 0.000 0.520 28 S N 0.884 116.584 115.700 -0.000 0.000 2.368 28 S HA -0.147 4.323 4.470 0.000 0.000 0.225 28 S C 1.886 176.435 174.600 -0.084 0.000 1.030 28 S CA 1.178 59.430 58.200 0.087 0.000 0.999 28 S CB -0.057 63.328 63.200 0.308 0.000 0.844 28 S HN 0.420 nan 8.310 nan 0.000 0.459 29 K N 1.795 122.025 120.400 -0.284 0.000 2.032 29 K HA -0.061 4.259 4.320 0.000 0.000 0.209 29 K C 2.474 178.932 176.600 -0.236 0.000 1.048 29 K CA 1.329 57.438 56.287 -0.296 0.000 0.927 29 K CB -0.448 31.808 32.500 -0.407 0.000 0.712 29 K HN 0.345 nan 8.250 nan 0.000 0.441 30 A N 1.820 124.480 122.820 -0.267 0.000 1.883 30 A HA -0.165 4.155 4.320 0.000 0.000 0.217 30 A C 2.211 179.692 177.584 -0.171 0.000 1.186 30 A CA 1.412 53.312 52.037 -0.227 0.000 0.624 30 A CB -0.665 18.147 19.000 -0.314 0.000 0.822 30 A HN 0.192 nan 8.150 nan 0.000 0.444 31 I N -0.447 119.974 120.570 -0.248 0.000 2.142 31 I HA -0.267 3.903 4.170 0.000 0.000 0.240 31 I C 3.045 178.955 176.117 -0.343 0.000 1.078 31 I CA 1.026 62.109 61.300 -0.360 0.000 1.343 31 I CB -0.581 36.931 38.000 -0.813 0.000 1.046 31 I HN 0.373 nan 8.210 nan 0.000 0.405 32 A N 1.171 123.798 122.820 -0.321 0.000 1.859 32 A HA -0.311 4.009 4.320 0.000 0.000 0.217 32 A C 2.445 179.979 177.584 -0.083 0.000 1.198 32 A CA 2.342 54.343 52.037 -0.061 0.000 0.629 32 A CB -0.942 18.102 19.000 0.074 0.000 0.830 32 A HN 0.400 nan 8.150 nan 0.000 0.446 33 R N -0.496 119.935 120.500 -0.115 0.000 2.134 33 R HA -0.275 4.065 4.340 0.000 0.000 0.248 33 R C 2.072 178.303 176.300 -0.114 0.000 1.143 33 R CA 2.310 58.339 56.100 -0.118 0.000 0.957 33 R CB -0.322 29.888 30.300 -0.150 0.000 0.867 33 R HN 0.526 nan 8.270 nan 0.000 0.441 34 E N 0.694 120.825 120.200 -0.115 0.000 2.152 34 E HA -0.124 4.226 4.350 0.000 0.000 0.192 34 E C 1.837 178.325 176.600 -0.186 0.000 0.983 34 E CA 1.526 57.844 56.400 -0.137 0.000 0.818 34 E CB -0.148 29.510 29.700 -0.070 0.000 0.758 34 E HN 0.704 nan 8.360 nan 0.000 0.467 35 I N -2.246 118.260 120.570 -0.107 0.000 3.603 35 I HA 0.159 4.329 4.170 0.000 0.000 0.297 35 I C 0.912 177.002 176.117 -0.044 0.000 1.269 35 I CA -0.256 61.000 61.300 -0.074 0.000 1.361 35 I CB -0.112 37.912 38.000 0.040 0.000 1.063 35 I HN -0.176 nan 8.210 nan 0.000 0.448 36 K N 2.321 122.695 120.400 -0.043 0.000 2.451 36 K HA 0.232 4.552 4.320 0.000 0.000 0.280 36 K C 1.112 177.692 176.600 -0.034 0.000 1.020 36 K CA 1.243 57.515 56.287 -0.026 0.000 1.008 36 K CB 0.247 32.727 32.500 -0.032 0.000 0.917 36 K HN 0.540 nan 8.250 nan 0.000 0.478 37 G N 3.271 112.062 108.800 -0.015 0.000 2.284 37 G HA2 -0.257 3.703 3.960 0.000 0.000 0.230 37 G HA3 -0.257 3.703 3.960 0.000 0.000 0.230 37 G C -0.073 174.814 174.900 -0.022 0.000 1.021 37 G CA 0.048 45.137 45.100 -0.018 0.000 0.619 37 G HN 0.607 nan 8.290 nan 0.000 0.510 38 K N 0.805 121.187 120.400 -0.031 0.000 2.149 38 K HA 0.482 4.802 4.320 0.000 0.000 0.245 38 K C 0.283 176.883 176.600 -0.001 0.000 1.024 38 K CA 0.215 56.486 56.287 -0.028 0.000 0.899 38 K CB 0.382 32.855 32.500 -0.046 0.000 1.038 38 K HN 0.094 nan 8.250 nan 0.000 0.496 39 T N 0.855 115.413 114.554 0.006 0.000 2.897 39 T HA 0.150 4.500 4.350 0.000 0.000 0.294 39 T C 1.325 176.043 174.700 0.031 0.000 1.004 39 T CA -0.022 62.089 62.100 0.017 0.000 1.106 39 T CB 1.374 70.253 68.868 0.018 0.000 0.949 39 T HN 0.652 nan 8.240 nan 0.000 0.520 40 A N 3.527 126.367 122.820 0.033 0.000 1.915 40 A HA -0.106 4.214 4.320 0.000 0.000 0.220 40 A C 2.410 180.027 177.584 0.055 0.000 1.198 40 A CA 2.476 54.541 52.037 0.045 0.000 0.647 40 A CB -1.369 17.652 19.000 0.036 0.000 0.825 40 A HN 0.936 nan 8.150 nan 0.000 0.456 41 G N -0.956 107.872 108.800 0.048 0.000 2.408 41 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 41 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 41 G C 1.415 176.351 174.900 0.060 0.000 1.150 41 G CA 0.927 46.057 45.100 0.051 0.000 0.776 41 G HN 0.685 nan 8.290 nan 0.000 0.542 42 E N 0.645 120.877 120.200 0.054 0.000 2.077 42 E HA -0.072 4.278 4.350 0.000 0.000 0.193 42 E C 2.941 179.601 176.600 0.101 0.000 0.989 42 E CA 0.786 57.222 56.400 0.059 0.000 0.800 42 E CB -0.204 29.513 29.700 0.028 0.000 0.746 42 E HN 0.403 nan 8.360 nan 0.000 0.452 43 A N 1.111 123.990 122.820 0.099 0.000 1.883 43 A HA -0.171 4.149 4.320 0.000 0.000 0.217 43 A C 2.548 180.237 177.584 0.175 0.000 1.186 43 A CA 1.423 53.553 52.037 0.155 0.000 0.624 43 A CB -0.777 18.298 19.000 0.125 0.000 0.822 43 A HN 0.119 nan 8.150 nan 0.000 0.444 44 V N 0.713 120.698 119.914 0.119 0.000 2.295 44 V HA -0.265 3.855 4.120 0.000 0.000 0.246 44 V C 2.214 178.358 176.094 0.084 0.000 1.049 44 V CA 2.287 64.644 62.300 0.094 0.000 1.024 44 V CB -0.880 30.986 31.823 0.072 0.000 0.648 44 V HN 0.513 nan 8.190 nan 0.000 0.447 45 D N -1.028 119.427 120.400 0.092 0.000 2.123 45 D HA -0.210 4.430 4.640 0.000 0.000 0.196 45 D C 1.956 178.319 176.300 0.105 0.000 0.992 45 D CA 1.753 55.802 54.000 0.083 0.000 0.833 45 D CB -0.286 40.563 40.800 0.082 0.000 0.954 45 D HN 0.562 nan 8.370 nan 0.000 0.455 46 Y N 1.904 122.216 120.300 0.019 0.000 2.049 46 Y HA -0.202 4.348 4.550 0.000 0.000 0.277 46 Y C 2.340 178.250 175.900 0.017 0.000 1.143 46 Y CA 1.381 59.489 58.100 0.014 0.000 1.115 46 Y CB -0.764 37.698 38.460 0.003 0.000 0.975 46 Y HN -0.108 nan 8.280 nan 0.000 0.487 47 L N 0.094 121.213 121.223 -0.173 0.000 2.043 47 L HA -0.260 4.080 4.340 0.000 0.000 0.212 47 L C 2.404 179.182 176.870 -0.155 0.000 1.075 47 L CA 1.989 56.684 54.840 -0.242 0.000 0.752 47 L CB -0.696 41.338 42.059 -0.040 0.000 0.891 47 L HN 0.344 nan 8.230 nan 0.000 0.432 48 E N 0.088 120.248 120.200 -0.066 0.000 2.110 48 E HA -0.197 4.153 4.350 0.000 0.000 0.193 48 E C 2.287 178.852 176.600 -0.059 0.000 0.988 48 E CA 1.097 57.474 56.400 -0.039 0.000 0.804 48 E CB -0.145 29.553 29.700 -0.004 0.000 0.745 48 E HN 0.513 nan 8.360 nan 0.000 0.458 49 A N 0.800 123.575 122.820 -0.075 0.000 2.015 49 A HA -0.098 4.222 4.320 0.000 0.000 0.219 49 A C 2.412 179.947 177.584 -0.082 0.000 1.163 49 A CA 0.825 52.827 52.037 -0.059 0.000 0.646 49 A CB -0.299 18.691 19.000 -0.017 0.000 0.806 49 A HN 0.095 nan 8.150 nan 0.000 0.448 50 V N 0.163 119.970 119.914 -0.178 0.000 2.323 50 V HA -0.224 3.896 4.120 0.000 0.000 0.244 50 V C 2.360 178.441 176.094 -0.021 0.000 1.041 50 V CA 1.853 64.086 62.300 -0.112 0.000 1.025 50 V CB -0.698 30.949 31.823 -0.293 0.000 0.656 50 V HN 0.570 nan 8.190 nan 0.000 0.451 51 I N 0.099 120.632 120.570 -0.061 0.000 2.335 51 I HA -0.223 3.947 4.170 0.000 0.000 0.251 51 I C 2.497 178.579 176.117 -0.059 0.000 1.129 51 I CA 1.429 62.706 61.300 -0.039 0.000 1.402 51 I CB -0.251 37.732 38.000 -0.030 0.000 1.069 51 I HN 0.301 nan 8.210 nan 0.000 0.424 52 E N 0.758 120.917 120.200 -0.068 0.000 2.358 52 E HA -0.009 4.341 4.350 0.000 0.000 0.195 52 E C 1.485 177.993 176.600 -0.153 0.000 1.010 52 E CA 0.786 57.135 56.400 -0.085 0.000 0.856 52 E CB -0.066 29.599 29.700 -0.059 0.000 0.795 52 E HN 0.440 nan 8.360 nan 0.000 0.504 53 G N 0.495 109.174 108.800 -0.202 0.000 2.141 53 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 53 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 53 G C 0.499 175.190 174.900 -0.349 0.000 0.982 53 G CA 0.493 45.278 45.100 -0.525 0.000 0.662 53 G HN 0.320 nan 8.290 nan 0.000 0.527 54 D N -0.567 119.784 120.400 -0.081 0.000 2.366 54 D HA 0.184 4.824 4.640 0.000 0.000 0.205 54 D C 1.006 177.378 176.300 0.120 0.000 1.022 54 D CA 0.760 54.766 54.000 0.009 0.000 0.868 54 D CB 0.536 41.334 40.800 -0.003 0.000 0.953 54 D HN 0.474 nan 8.370 nan 0.000 0.514 55 Q N 0.980 120.885 119.800 0.176 0.000 2.303 55 Q HA 0.291 4.631 4.340 0.000 0.000 0.267 55 Q C -2.722 173.369 176.000 0.153 0.000 1.011 55 Q CA -1.918 53.985 55.803 0.166 0.000 0.740 55 Q CB 3.119 31.912 28.738 0.093 0.000 1.250 55 Q HN -0.093 nan 8.270 nan 0.000 0.458 56 P HA 0.126 nan 4.420 nan 0.000 0.284 56 P C -0.749 176.458 177.300 -0.156 0.000 1.253 56 P CA -0.326 62.539 63.100 -0.392 0.000 0.800 56 P CB 1.359 32.796 31.700 -0.438 0.000 0.961 57 V N 5.902 125.680 119.914 -0.225 0.000 2.385 57 V HA 0.187 4.307 4.120 0.000 0.000 0.269 57 V C -1.998 174.140 176.094 0.073 0.000 1.043 57 V CA -1.895 60.429 62.300 0.039 0.000 0.906 57 V CB 0.746 32.637 31.823 0.113 0.000 0.995 57 V HN 0.518 nan 8.190 nan 0.000 0.467 58 P HA 0.086 nan 4.420 nan 0.000 0.263 58 P C -0.604 176.915 177.300 0.365 0.000 1.195 58 P CA 0.448 63.662 63.100 0.191 0.000 0.762 58 P CB 0.050 31.800 31.700 0.084 0.000 0.799 59 F N 3.548 123.539 119.950 0.068 0.000 2.300 59 F HA 0.234 4.761 4.527 0.000 0.000 0.364 59 F C 1.421 177.255 175.800 0.056 0.000 1.090 59 F CA -0.511 57.516 58.000 0.045 0.000 1.200 59 F CB 0.813 39.876 39.000 0.104 0.000 1.493 59 F HN 0.246 nan 8.300 nan 0.000 0.518 60 K N 1.229 121.517 120.400 -0.187 0.000 2.262 60 K HA -0.067 4.253 4.320 0.000 0.000 0.200 60 K C 1.580 177.981 176.600 -0.331 0.000 1.049 60 K CA 0.556 56.452 56.287 -0.651 0.000 0.979 60 K CB 0.350 32.191 32.500 -1.099 0.000 0.773 60 K HN 0.562 nan 8.250 nan 0.000 0.474 61 Q N -0.206 119.415 119.800 -0.298 0.000 2.499 61 Q HA 0.018 4.358 4.340 0.000 0.000 0.213 61 Q C 0.265 176.051 176.000 -0.358 0.000 0.929 61 Q CA 0.197 55.773 55.803 -0.378 0.000 0.904 61 Q CB 0.718 29.100 28.738 -0.593 0.000 1.052 61 Q HN 0.296 nan 8.270 nan 0.000 0.589 62 H N 1.969 120.987 119.070 -0.086 0.000 2.680 62 H HA 0.128 4.684 4.556 0.000 0.000 0.224 62 H C -0.291 175.098 175.328 0.102 0.000 1.866 62 H CA 0.043 56.063 56.048 -0.048 0.000 1.302 62 H CB -0.164 29.494 29.762 -0.173 0.000 1.709 62 H HN 0.431 nan 8.280 nan 0.000 0.537 63 N N -0.542 118.303 118.700 0.242 0.000 2.187 63 N HA -0.081 4.659 4.740 0.000 0.000 0.212 63 N C 0.117 175.766 175.510 0.231 0.000 1.152 63 N CA -0.304 52.939 53.050 0.321 0.000 0.872 63 N CB 0.096 38.817 38.487 0.391 0.000 1.025 63 N HN 0.082 nan 8.380 nan 0.000 0.514 64 S N -0.276 115.532 115.700 0.179 0.000 2.546 64 S HA 0.407 4.877 4.470 0.000 0.000 0.290 64 S C 1.408 176.075 174.600 0.112 0.000 1.262 64 S CA 0.226 58.502 58.200 0.128 0.000 1.083 64 S CB 0.032 63.292 63.200 0.101 0.000 0.859 64 S HN 0.730 nan 8.310 nan 0.000 0.495 65 G N 1.848 110.697 108.800 0.083 0.000 2.179 65 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 65 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 65 G C 0.101 175.031 174.900 0.051 0.000 0.977 65 G CA -0.052 45.080 45.100 0.054 0.000 0.641 65 G HN 1.222 nan 8.290 nan 0.000 0.533 66 V N 1.675 121.644 119.914 0.090 0.000 2.555 66 V HA 0.548 4.668 4.120 0.000 0.000 0.286 66 V C 1.483 177.595 176.094 0.029 0.000 1.044 66 V CA 0.155 62.497 62.300 0.070 0.000 1.026 66 V CB 1.083 32.981 31.823 0.125 0.000 0.981 66 V HN 0.729 nan 8.190 nan 0.000 0.480 67 G N 3.045 111.831 108.800 -0.023 0.000 2.483 67 G HA2 0.255 4.215 3.960 0.000 0.000 0.248 67 G HA3 0.255 4.215 3.960 0.000 0.000 0.248 67 G C -0.239 174.672 174.900 0.017 0.000 1.248 67 G CA -0.386 44.673 45.100 -0.068 0.000 0.838 67 G HN 0.855 nan 8.290 nan 0.000 0.566 68 H N 0.819 119.838 119.070 -0.084 0.000 2.790 68 H HA 0.201 4.757 4.556 0.000 0.000 0.358 68 H C -0.064 175.215 175.328 -0.082 0.000 1.103 68 H CA -0.215 55.770 56.048 -0.106 0.000 1.426 68 H CB 0.942 30.634 29.762 -0.118 0.000 1.424 68 H HN 0.093 nan 8.280 nan 0.000 0.599 69 K N 1.545 121.966 120.400 0.035 0.000 2.376 69 K HA 0.091 4.411 4.320 0.000 0.000 0.257 69 K C 0.806 177.408 176.600 0.002 0.000 0.939 69 K CA -0.406 55.883 56.287 0.004 0.000 0.809 69 K CB 1.996 34.461 32.500 -0.058 0.000 1.121 69 K HN 0.743 nan 8.250 nan 0.000 0.425 70 S N 2.377 118.088 115.700 0.018 0.000 2.368 70 S HA -0.165 4.305 4.470 0.000 0.000 0.225 70 S C 1.322 175.929 174.600 0.012 0.000 1.030 70 S CA 1.026 59.232 58.200 0.011 0.000 0.999 70 S CB -0.096 63.113 63.200 0.016 0.000 0.844 70 S HN 0.568 nan 8.310 nan 0.000 0.459 71 K N 0.882 121.299 120.400 0.027 0.000 2.442 71 K HA 0.123 4.443 4.320 0.000 0.000 0.198 71 K C 0.039 176.656 176.600 0.030 0.000 1.044 71 K CA 0.284 56.592 56.287 0.035 0.000 0.948 71 K CB -0.325 32.211 32.500 0.060 0.000 0.762 71 K HN 0.270 nan 8.250 nan 0.000 0.472 72 V N 2.270 122.194 119.914 0.017 0.000 2.637 72 V HA -0.019 4.101 4.120 0.000 0.000 0.296 72 V C -0.193 175.920 176.094 0.032 0.000 1.046 72 V CA -0.208 62.112 62.300 0.033 0.000 1.066 72 V CB 1.120 32.968 31.823 0.042 0.000 0.968 72 V HN 0.142 nan 8.190 nan 0.000 0.483 73 D N 2.563 122.992 120.400 0.048 0.000 2.375 73 D HA 0.588 5.228 4.640 0.000 0.000 0.247 73 D C 0.777 177.120 176.300 0.070 0.000 1.061 73 D CA 0.645 54.668 54.000 0.038 0.000 0.834 73 D CB 1.554 42.366 40.800 0.021 0.000 1.247 73 D HN 0.757 nan 8.370 nan 0.000 0.489 74 G N 3.072 111.911 108.800 0.064 0.000 2.234 74 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 74 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 74 G C -0.009 175.024 174.900 0.221 0.000 0.987 74 G CA 0.380 45.541 45.100 0.100 0.000 0.625 74 G HN 0.501 nan 8.290 nan 0.000 0.532 75 W N 0.176 121.432 121.300 -0.073 0.000 3.060 75 W HA 0.460 5.120 4.660 0.000 0.000 0.346 75 W C 0.139 176.574 176.519 -0.141 0.000 1.194 75 W CA 0.314 57.603 57.345 -0.093 0.000 1.105 75 W CB 1.343 30.761 29.460 -0.068 0.000 1.487 75 W HN 0.090 nan 8.180 nan 0.000 0.592 76 D N 0.906 120.707 120.400 -0.999 0.000 2.995 76 D HA 0.197 4.837 4.640 0.000 0.000 0.289 76 D C 0.475 176.483 176.300 -0.486 0.000 1.116 76 D CA 0.225 53.710 54.000 -0.857 0.000 0.994 76 D CB -0.731 39.202 40.800 -1.444 0.000 1.209 76 D HN 0.252 nan 8.370 nan 0.000 0.458 77 A N -0.144 122.442 122.820 -0.390 0.000 2.354 77 A HA 0.669 4.989 4.320 0.000 0.000 0.269 77 A C 0.471 178.132 177.584 0.129 0.000 1.109 77 A CA 0.314 52.379 52.037 0.047 0.000 0.800 77 A CB 0.540 19.657 19.000 0.194 0.000 1.045 77 A HN 0.526 nan 8.150 nan 0.000 0.489 78 G N 0.917 109.647 108.800 -0.116 0.000 2.632 78 G HA2 0.589 4.549 3.960 0.000 0.000 0.292 78 G HA3 0.589 4.549 3.960 0.000 0.000 0.292 78 G C -0.964 173.467 174.900 -0.782 0.000 1.465 78 G CA -0.738 44.129 45.100 -0.388 0.000 0.824 78 G HN 0.809 nan 8.290 nan 0.000 0.509 79 R N -1.385 118.371 120.500 -1.240 0.000 3.080 79 R HA 0.514 4.854 4.340 0.000 0.000 0.248 79 R C -1.300 174.393 176.300 -1.013 0.000 1.324 79 R CA -0.900 54.534 56.100 -1.110 0.000 1.036 79 R CB 1.520 31.182 30.300 -1.063 0.000 1.360 79 R HN 0.498 nan 8.270 nan 0.000 0.479 80 Y N 1.012 121.144 120.300 -0.280 0.000 2.562 80 Y HA 0.257 4.807 4.550 0.000 0.000 0.363 80 Y C -1.939 173.866 175.900 -0.157 0.000 0.991 80 Y CA -1.869 56.122 58.100 -0.181 0.000 1.121 80 Y CB 0.764 39.141 38.460 -0.139 0.000 1.159 80 Y HN 0.182 nan 8.280 nan 0.000 0.651 81 P HA -0.019 nan 4.420 nan 0.000 0.259 81 P C 0.305 177.594 177.300 -0.017 0.000 1.635 81 P CA 0.311 63.329 63.100 -0.135 0.000 1.199 81 P CB 0.430 31.959 31.700 -0.284 0.000 1.850 82 E N 2.607 122.819 120.200 0.019 0.000 2.110 82 E HA -0.225 4.125 4.350 0.000 0.000 0.193 82 E C 1.796 178.430 176.600 0.058 0.000 0.988 82 E CA 0.815 57.233 56.400 0.030 0.000 0.804 82 E CB -0.261 29.454 29.700 0.024 0.000 0.745 82 E HN 0.261 nan 8.360 nan 0.000 0.458 83 K N 0.893 121.344 120.400 0.085 0.000 1.985 83 K HA -0.131 4.190 4.320 0.000 0.000 0.210 83 K C 2.306 178.990 176.600 0.139 0.000 1.047 83 K CA 1.451 57.801 56.287 0.106 0.000 0.932 83 K CB -0.371 32.200 32.500 0.120 0.000 0.716 83 K HN 0.206 nan 8.250 nan 0.000 0.439 84 A N 0.470 123.398 122.820 0.181 0.000 1.972 84 A HA -0.133 4.187 4.320 0.000 0.000 0.219 84 A C 2.132 179.884 177.584 0.281 0.000 1.169 84 A CA 2.031 54.220 52.037 0.254 0.000 0.635 84 A CB -0.515 18.644 19.000 0.265 0.000 0.810 84 A HN 0.380 nan 8.150 nan 0.000 0.446 85 S N -0.320 115.456 115.700 0.128 0.000 2.368 85 S HA -0.122 4.348 4.470 0.000 0.000 0.224 85 S C 1.940 176.629 174.600 0.147 0.000 1.029 85 S CA 1.483 59.732 58.200 0.082 0.000 0.988 85 S CB -0.206 62.984 63.200 -0.017 0.000 0.838 85 S HN 0.643 nan 8.310 nan 0.000 0.462 86 K N 1.470 121.938 120.400 0.114 0.000 2.063 86 K HA -0.043 4.277 4.320 0.000 0.000 0.208 86 K C 2.366 179.038 176.600 0.119 0.000 1.048 86 K CA 1.253 57.597 56.287 0.096 0.000 0.928 86 K CB -0.332 32.209 32.500 0.069 0.000 0.713 86 K HN 0.334 nan 8.250 nan 0.000 0.442 87 A N 0.653 123.563 122.820 0.150 0.000 1.933 87 A HA -0.131 4.189 4.320 0.000 0.000 0.218 87 A C 1.879 179.515 177.584 0.086 0.000 1.175 87 A CA 1.208 53.308 52.037 0.105 0.000 0.628 87 A CB -0.587 18.474 19.000 0.102 0.000 0.814 87 A HN 0.190 nan 8.150 nan 0.000 0.444 88 F N -0.178 119.793 119.950 0.036 0.000 2.259 88 F HA 0.005 4.532 4.527 0.000 0.000 0.298 88 F C 2.032 177.854 175.800 0.036 0.000 1.088 88 F CA 0.901 58.923 58.000 0.038 0.000 1.358 88 F CB -0.224 38.801 39.000 0.043 0.000 1.040 88 F HN 0.098 nan 8.300 nan 0.000 0.505 89 L N -0.537 120.807 121.223 0.202 0.000 2.093 89 L HA -0.220 4.120 4.340 0.000 0.000 0.208 89 L C 1.935 178.850 176.870 0.076 0.000 1.085 89 L CA 1.155 56.068 54.840 0.122 0.000 0.755 89 L CB -0.563 41.550 42.059 0.090 0.000 0.904 89 L HN 0.022 nan 8.230 nan 0.000 0.435 90 D N -0.145 120.289 120.400 0.056 0.000 2.144 90 D HA -0.174 4.466 4.640 0.000 0.000 0.199 90 D C 2.001 178.306 176.300 0.009 0.000 0.984 90 D CA 0.908 54.923 54.000 0.025 0.000 0.834 90 D CB -0.057 40.750 40.800 0.012 0.000 0.955 90 D HN 0.092 nan 8.370 nan 0.000 0.465 91 L N 0.347 121.562 121.223 -0.013 0.000 2.017 91 L HA -0.093 4.247 4.340 0.000 0.000 0.208 91 L C 2.075 178.953 176.870 0.013 0.000 1.073 91 L CA 1.457 56.275 54.840 -0.037 0.000 0.745 91 L CB -0.485 41.493 42.059 -0.134 0.000 0.894 91 L HN 0.027 nan 8.230 nan 0.000 0.432 92 L N -0.680 120.572 121.223 0.049 0.000 2.141 92 L HA -0.179 4.161 4.340 0.000 0.000 0.209 92 L C 2.534 179.432 176.870 0.047 0.000 1.094 92 L CA 1.441 56.318 54.840 0.061 0.000 0.763 92 L CB -0.622 41.491 42.059 0.091 0.000 0.908 92 L HN 0.446 nan 8.230 nan 0.000 0.437 93 E N 0.696 120.921 120.200 0.042 0.000 2.077 93 E HA -0.274 4.076 4.350 0.000 0.000 0.193 93 E C 1.897 178.515 176.600 0.029 0.000 0.989 93 E CA 1.658 58.079 56.400 0.035 0.000 0.800 93 E CB 0.045 29.764 29.700 0.031 0.000 0.746 93 E HN 0.477 nan 8.360 nan 0.000 0.452 94 N N 0.012 118.726 118.700 0.023 0.000 2.062 94 N HA -0.138 4.602 4.740 0.000 0.000 0.191 94 N C 1.813 177.339 175.510 0.027 0.000 1.042 94 N CA 1.887 54.949 53.050 0.020 0.000 0.845 94 N CB -0.275 38.220 38.487 0.014 0.000 1.024 94 N HN 0.217 nan 8.380 nan 0.000 0.424 95 A N 0.227 123.063 122.820 0.027 0.000 1.873 95 A HA -0.155 4.165 4.320 0.000 0.000 0.218 95 A C 2.379 179.973 177.584 0.017 0.000 1.193 95 A CA 1.993 54.043 52.037 0.022 0.000 0.629 95 A CB -1.172 17.842 19.000 0.023 0.000 0.826 95 A HN 0.237 nan 8.150 nan 0.000 0.447 96 V N -0.250 119.680 119.914 0.027 0.000 2.515 96 V HA -0.136 3.984 4.120 0.000 0.000 0.250 96 V C 2.724 178.850 176.094 0.052 0.000 1.058 96 V CA 1.768 64.088 62.300 0.034 0.000 1.064 96 V CB -1.281 30.567 31.823 0.040 0.000 0.675 96 V HN 0.652 nan 8.190 nan 0.000 0.461 97 G N 0.152 108.981 108.800 0.049 0.000 2.404 97 G HA2 -0.247 3.713 3.960 0.000 0.000 0.215 97 G HA3 -0.247 3.713 3.960 0.000 0.000 0.215 97 G C 1.362 176.314 174.900 0.087 0.000 1.174 97 G CA 0.996 46.130 45.100 0.057 0.000 0.780 97 G HN 0.612 nan 8.290 nan 0.000 0.537 98 N N 0.989 119.734 118.700 0.075 0.000 2.166 98 N HA -0.059 4.681 4.740 0.000 0.000 0.186 98 N C 2.573 178.173 175.510 0.150 0.000 1.019 98 N CA 0.742 53.857 53.050 0.108 0.000 0.856 98 N CB -0.152 38.373 38.487 0.064 0.000 0.993 98 N HN 0.355 nan 8.380 nan 0.000 0.426 99 A N 1.823 124.699 122.820 0.094 0.000 1.883 99 A HA -0.201 4.119 4.320 0.000 0.000 0.217 99 A C 1.738 179.485 177.584 0.272 0.000 1.186 99 A CA 1.680 53.785 52.037 0.114 0.000 0.624 99 A CB -0.415 18.584 19.000 -0.001 0.000 0.822 99 A HN 0.145 nan 8.150 nan 0.000 0.444 100 D N -1.442 119.071 120.400 0.189 0.000 2.144 100 D HA -0.152 4.488 4.640 0.000 0.000 0.199 100 D C 1.706 178.112 176.300 0.176 0.000 0.984 100 D CA 1.726 55.829 54.000 0.171 0.000 0.834 100 D CB -0.543 40.331 40.800 0.124 0.000 0.955 100 D HN 0.695 nan 8.370 nan 0.000 0.465 101 H N 0.843 119.968 119.070 0.091 0.000 2.489 101 H HA 0.017 4.573 4.556 0.000 0.000 0.293 101 H C 1.325 176.699 175.328 0.076 0.000 1.066 101 H CA 1.242 57.331 56.048 0.068 0.000 1.305 101 H CB 0.113 29.909 29.762 0.057 0.000 1.386 101 H HN 0.139 nan 8.280 nan 0.000 0.551 102 Q N -1.072 118.791 119.800 0.106 0.000 2.360 102 Q HA 0.181 4.521 4.340 0.000 0.000 0.202 102 Q C 1.029 176.970 176.000 -0.098 0.000 0.915 102 Q CA 0.327 56.160 55.803 0.051 0.000 0.943 102 Q CB 0.910 29.855 28.738 0.344 0.000 1.064 102 Q HN 0.662 nan 8.270 nan 0.000 0.511 103 G N 0.379 109.148 108.800 -0.052 0.000 2.176 103 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 103 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 103 G C -0.049 174.772 174.900 -0.131 0.000 0.979 103 G CA -0.299 44.724 45.100 -0.127 0.000 0.641 103 G HN 0.263 nan 8.290 nan 0.000 0.530 104 F N 0.600 120.548 119.950 -0.003 0.000 2.368 104 F HA 0.533 5.060 4.527 0.000 0.000 0.308 104 F C 0.870 176.677 175.800 0.012 0.000 1.198 104 F CA -0.099 57.904 58.000 0.004 0.000 1.130 104 F CB 0.571 39.576 39.000 0.008 0.000 1.300 104 F HN -0.042 nan 8.300 nan 0.000 0.537 105 D N 0.561 121.114 120.400 0.256 0.000 2.499 105 D HA 0.199 4.839 4.640 0.000 0.000 0.225 105 D C 1.095 177.469 176.300 0.124 0.000 1.124 105 D CA -0.034 54.051 54.000 0.141 0.000 0.938 105 D CB 0.719 41.580 40.800 0.101 0.000 1.014 105 D HN 0.585 nan 8.370 nan 0.000 0.517 106 G N 3.088 111.955 108.800 0.111 0.000 2.631 106 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 106 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 106 G C 1.222 176.148 174.900 0.044 0.000 1.214 106 G CA 0.829 45.969 45.100 0.067 0.000 0.785 106 G HN 0.562 nan 8.290 nan 0.000 0.596 107 E N 0.598 120.827 120.200 0.049 0.000 2.118 107 E HA -0.081 4.269 4.350 0.000 0.000 0.195 107 E C 2.810 179.433 176.600 0.038 0.000 0.992 107 E CA 0.822 57.247 56.400 0.042 0.000 0.804 107 E CB -0.232 29.493 29.700 0.042 0.000 0.741 107 E HN 0.449 nan 8.360 nan 0.000 0.458 108 A N 0.678 123.523 122.820 0.042 0.000 2.168 108 A HA -0.023 4.297 4.320 0.000 0.000 0.215 108 A C 1.232 178.835 177.584 0.031 0.000 1.152 108 A CA 0.259 52.319 52.037 0.038 0.000 0.716 108 A CB -0.286 18.742 19.000 0.046 0.000 0.794 108 A HN 0.137 nan 8.150 nan 0.000 0.465 109 M N 0.770 120.383 119.600 0.022 0.000 2.245 109 M HA 0.096 4.576 4.480 0.000 0.000 0.344 109 M C -0.207 176.091 176.300 -0.002 0.000 1.170 109 M CA 0.375 55.673 55.300 -0.003 0.000 1.135 109 M CB 0.744 33.312 32.600 -0.053 0.000 1.574 109 M HN 0.146 nan 8.290 nan 0.000 0.452 110 T N 4.225 118.775 114.554 -0.006 0.000 2.856 110 T HA 0.374 4.724 4.350 0.000 0.000 0.292 110 T C 0.284 174.985 174.700 0.003 0.000 0.980 110 T CA -0.474 61.627 62.100 0.001 0.000 1.091 110 T CB 0.260 69.130 68.868 0.004 0.000 0.936 110 T HN 0.448 nan 8.240 nan 0.000 0.503 111 I N 4.070 124.648 120.570 0.014 0.000 2.455 111 I HA 0.051 4.221 4.170 0.000 0.000 0.303 111 I C 1.806 177.945 176.117 0.037 0.000 1.180 111 I CA 0.057 61.374 61.300 0.028 0.000 1.469 111 I CB 0.152 38.173 38.000 0.035 0.000 1.480 111 I HN 0.677 nan 8.210 nan 0.000 0.669 112 K N 5.009 125.437 120.400 0.047 0.000 2.097 112 K HA -0.091 4.229 4.320 0.000 0.000 0.205 112 K C 0.622 177.311 176.600 0.149 0.000 1.050 112 K CA 1.210 57.539 56.287 0.070 0.000 0.938 112 K CB 0.290 32.820 32.500 0.050 0.000 0.718 112 K HN 0.564 nan 8.250 nan 0.000 0.442 113 H N -1.068 118.023 119.070 0.034 0.000 2.954 113 H HA 0.346 4.902 4.556 0.000 0.000 0.361 113 H C -2.114 173.265 175.328 0.085 0.000 1.122 113 H CA -0.704 55.379 56.048 0.059 0.000 1.217 113 H CB 2.150 31.955 29.762 0.073 0.000 1.776 113 H HN -0.067 nan 8.280 nan 0.000 0.533 114 V N 3.916 123.576 119.914 -0.424 0.000 2.739 114 V HA 0.659 4.779 4.120 0.000 0.000 0.293 114 V C -1.813 174.117 176.094 -0.272 0.000 1.199 114 V CA 0.170 62.330 62.300 -0.234 0.000 0.931 114 V CB 1.023 32.852 31.823 0.009 0.000 1.052 114 V HN 0.984 nan 8.190 nan 0.000 0.441 115 A N 5.291 127.976 122.820 -0.226 0.000 2.520 115 A HA 1.015 5.335 4.320 0.000 0.000 0.298 115 A C -0.393 177.136 177.584 -0.092 0.000 1.051 115 A CA -0.048 51.889 52.037 -0.166 0.000 0.690 115 A CB 1.939 20.816 19.000 -0.206 0.000 1.281 115 A HN 2.128 nan 8.150 nan 0.000 0.402 116 A N 1.230 123.999 122.820 -0.085 0.000 2.303 116 A HA 0.783 5.103 4.320 0.000 0.000 0.317 116 A C -0.646 176.932 177.584 -0.009 0.000 1.149 116 A CA -0.289 51.799 52.037 0.085 0.000 0.822 116 A CB 0.327 19.481 19.000 0.255 0.000 1.131 116 A HN 0.968 nan 8.150 nan 0.000 0.493 117 H N 0.191 119.410 119.070 0.249 0.000 2.782 117 H HA 0.355 4.911 4.556 0.000 0.000 0.347 117 H C -0.551 174.554 175.328 -0.371 0.000 1.038 117 H CA -0.565 55.497 56.048 0.024 0.000 1.255 117 H CB 1.624 31.371 29.762 -0.025 0.000 1.623 117 H HN 0.671 nan 8.280 nan 0.000 0.525 118 K N 3.129 122.997 120.400 -0.886 0.000 2.278 118 K HA 0.111 4.431 4.320 0.000 0.000 0.289 118 K C 0.344 176.719 176.600 -0.374 0.000 1.080 118 K CA -0.063 55.677 56.287 -0.911 0.000 0.934 118 K CB 0.423 32.188 32.500 -1.224 0.000 1.093 118 K HN 0.448 nan 8.250 nan 0.000 0.459 119 V N 3.307 123.080 119.914 -0.235 0.000 3.541 119 V HA 0.213 4.333 4.120 0.000 0.000 0.267 119 V C 0.532 176.550 176.094 -0.126 0.000 1.213 119 V CA 1.364 63.578 62.300 -0.144 0.000 1.149 119 V CB -0.156 31.604 31.823 -0.106 0.000 0.822 119 V HN 1.030 nan 8.190 nan 0.000 0.462 120 G N -0.715 107.998 108.800 -0.145 0.000 2.341 120 G HA2 0.253 4.213 3.960 0.000 0.000 0.293 120 G HA3 0.253 4.213 3.960 0.000 0.000 0.293 120 G C -1.525 173.315 174.900 -0.100 0.000 1.298 120 G CA -0.724 44.312 45.100 -0.106 0.000 0.868 120 G HN 0.166 nan 8.290 nan 0.000 0.540 121 E N -0.396 119.762 120.200 -0.071 0.000 2.293 121 E HA 0.408 4.758 4.350 0.000 0.000 0.270 121 E C -0.859 175.719 176.600 -0.036 0.000 0.879 121 E CA -0.664 55.701 56.400 -0.058 0.000 0.756 121 E CB 2.653 32.321 29.700 -0.053 0.000 1.208 121 E HN 0.502 nan 8.360 nan 0.000 0.428 122 Q N 3.188 122.972 119.800 -0.027 0.000 2.390 122 Q HA 0.123 4.463 4.340 0.000 0.000 0.249 122 Q C -0.744 175.259 176.000 0.004 0.000 0.996 122 Q CA -0.404 55.394 55.803 -0.009 0.000 0.899 122 Q CB 0.694 29.431 28.738 -0.003 0.000 1.216 122 Q HN 0.420 nan 8.270 nan 0.000 0.465 123 Q N 2.014 121.820 119.800 0.010 0.000 2.332 123 Q HA 0.406 4.746 4.340 0.000 0.000 0.263 123 Q C -0.157 175.875 176.000 0.054 0.000 0.979 123 Q CA 0.142 55.961 55.803 0.027 0.000 0.885 123 Q CB 1.228 29.978 28.738 0.020 0.000 1.218 123 Q HN 0.750 nan 8.270 nan 0.000 0.405 124 G N 1.290 110.144 108.800 0.090 0.000 2.672 124 G HA2 0.633 4.593 3.960 0.000 0.000 0.292 124 G HA3 0.633 4.593 3.960 0.000 0.000 0.292 124 G C -1.448 173.546 174.900 0.156 0.000 1.375 124 G CA -0.620 44.561 45.100 0.136 0.000 0.890 124 G HN 0.362 nan 8.290 nan 0.000 0.476 125 R N -0.472 120.101 120.500 0.120 0.000 2.686 125 R HA 0.677 5.017 4.340 0.000 0.000 0.283 125 R C -0.998 175.304 176.300 0.003 0.000 0.978 125 R CA -0.907 55.242 56.100 0.083 0.000 0.897 125 R CB 1.888 32.210 30.300 0.036 0.000 1.192 125 R HN 0.525 nan 8.270 nan 0.000 0.457 126 K N 3.755 124.137 120.400 -0.030 0.000 2.502 126 K HA 0.551 4.871 4.320 0.000 0.000 0.254 126 K C -2.736 173.775 176.600 -0.149 0.000 0.947 126 K CA -2.116 54.031 56.287 -0.233 0.000 0.834 126 K CB 1.698 33.888 32.500 -0.517 0.000 1.112 126 K HN 0.268 nan 8.250 nan 0.000 0.427 127 P HA 0.180 nan 4.420 nan 0.000 0.267 127 P C -0.759 176.484 177.300 -0.095 0.000 1.205 127 P CA -0.249 62.793 63.100 -0.097 0.000 0.765 127 P CB 0.687 32.331 31.700 -0.092 0.000 0.828 128 R N 1.965 122.432 120.500 -0.054 0.000 3.006 128 R HA 0.776 5.116 4.340 0.000 0.000 0.235 128 R C 0.033 176.316 176.300 -0.027 0.000 1.362 128 R CA -1.175 54.902 56.100 -0.038 0.000 1.067 128 R CB 0.421 30.715 30.300 -0.011 0.000 1.396 128 R HN 0.414 nan 8.270 nan 0.000 0.504 129 A N 0.768 123.578 122.820 -0.017 0.000 2.327 129 A HA 0.384 4.704 4.320 0.000 0.000 0.255 129 A C 0.417 177.997 177.584 -0.007 0.000 1.099 129 A CA -0.157 51.873 52.037 -0.012 0.000 0.801 129 A CB 0.016 19.012 19.000 -0.007 0.000 1.062 129 A HN 0.771 nan 8.150 nan 0.000 0.496 130 M N -0.999 118.597 119.600 -0.007 0.000 2.872 130 M HA -0.193 4.287 4.480 0.000 0.000 0.200 130 M C 0.982 177.280 176.300 -0.005 0.000 0.582 130 M CA 1.412 56.709 55.300 -0.004 0.000 0.706 130 M CB -2.814 29.786 32.600 -0.000 0.000 2.560 130 M HN 2.468 nan 8.290 nan 0.000 0.476 131 G N 0.353 109.148 108.800 -0.009 0.000 2.153 131 G HA2 -0.311 3.649 3.960 0.000 0.000 0.252 131 G HA3 -0.311 3.649 3.960 0.000 0.000 0.252 131 G C 0.131 175.026 174.900 -0.007 0.000 0.994 131 G CA 0.811 45.906 45.100 -0.009 0.000 0.698 131 G HN 0.858 nan 8.290 nan 0.000 0.521 132 R N 0.073 120.569 120.500 -0.006 0.000 2.778 132 R HA 0.856 5.196 4.340 0.000 0.000 0.277 132 R C -0.313 175.985 176.300 -0.004 0.000 0.977 132 R CA 0.134 56.233 56.100 -0.002 0.000 0.950 132 R CB 1.716 32.019 30.300 0.004 0.000 1.165 132 R HN 0.814 nan 8.270 nan 0.000 0.474 133 A N 1.246 124.067 122.820 0.002 0.000 2.384 133 A HA 0.684 5.004 4.320 0.000 0.000 0.312 133 A C -1.005 176.595 177.584 0.027 0.000 1.113 133 A CA -0.521 51.518 52.037 0.003 0.000 0.779 133 A CB 1.643 20.640 19.000 -0.004 0.000 1.307 133 A HN 0.910 nan 8.150 nan 0.000 0.436 134 S N -0.231 115.498 115.700 0.049 0.000 2.661 134 S HA 0.826 5.296 4.470 0.000 0.000 0.285 134 S C -0.009 174.674 174.600 0.138 0.000 1.138 134 S CA -0.187 58.065 58.200 0.086 0.000 0.855 134 S CB 1.166 64.427 63.200 0.102 0.000 1.136 134 S HN 2.143 nan 8.310 nan 0.000 0.484 135 A N 0.909 123.811 122.820 0.136 0.000 2.483 135 A HA 0.431 4.751 4.320 0.000 0.000 0.238 135 A C -0.385 177.375 177.584 0.294 0.000 1.070 135 A CA -0.243 51.888 52.037 0.157 0.000 0.770 135 A CB -0.112 18.937 19.000 0.081 0.000 1.008 135 A HN 0.956 nan 8.150 nan 0.000 0.497 136 W N 3.710 125.008 121.300 -0.004 0.000 1.752 136 W HA 0.190 4.850 4.660 0.000 0.000 0.308 136 W C -1.243 175.273 176.519 -0.005 0.000 0.978 136 W CA -0.804 56.539 57.345 -0.003 0.000 1.401 136 W CB 0.711 30.171 29.460 -0.001 0.000 1.522 136 W HN 0.816 nan 8.180 nan 0.000 0.359 137 N N 1.168 119.841 118.700 -0.046 0.000 2.482 137 N HA 0.402 5.142 4.740 0.000 0.000 0.279 137 N C -0.547 174.900 175.510 -0.106 0.000 1.182 137 N CA -0.208 52.815 53.050 -0.046 0.000 0.969 137 N CB 1.696 40.160 38.487 -0.038 0.000 1.201 137 N HN -0.102 nan 8.380 nan 0.000 0.523 138 S N 1.108 116.772 115.700 -0.059 0.000 2.449 138 S HA 0.491 4.961 4.470 0.000 0.000 0.310 138 S C -2.590 171.974 174.600 -0.060 0.000 1.096 138 S CA -1.093 57.070 58.200 -0.061 0.000 1.095 138 S CB 1.778 64.963 63.200 -0.024 0.000 1.007 138 S HN 0.331 nan 8.310 nan 0.000 0.474 139 P HA 0.221 nan 4.420 nan 0.000 0.276 139 P C -0.921 176.344 177.300 -0.060 0.000 1.235 139 P CA -0.339 62.717 63.100 -0.072 0.000 0.772 139 P CB 0.362 32.028 31.700 -0.056 0.000 0.871 140 Q N 1.521 121.270 119.800 -0.084 0.000 2.314 140 Q HA 0.456 4.796 4.340 0.000 0.000 0.259 140 Q C -0.836 175.105 176.000 -0.097 0.000 0.951 140 Q CA -0.768 54.993 55.803 -0.071 0.000 0.909 140 Q CB 1.467 30.164 28.738 -0.068 0.000 1.236 140 Q HN 0.210 nan 8.270 nan 0.000 0.444 141 V N 2.418 122.301 119.914 -0.051 0.000 2.555 141 V HA 0.339 4.459 4.120 0.000 0.000 0.302 141 V C -0.650 175.429 176.094 -0.024 0.000 1.038 141 V CA -0.823 61.458 62.300 -0.032 0.000 0.887 141 V CB 2.096 33.970 31.823 0.085 0.000 0.991 141 V HN 0.683 nan 8.190 nan 0.000 0.434 142 D N 1.864 122.255 120.400 -0.014 0.000 2.198 142 D HA 0.711 5.351 4.640 0.000 0.000 0.247 142 D C -0.984 175.335 176.300 0.032 0.000 1.010 142 D CA -0.004 53.985 54.000 -0.019 0.000 0.880 142 D CB 2.198 42.977 40.800 -0.035 0.000 1.209 142 D HN 0.461 nan 8.370 nan 0.000 0.451 143 V N 1.395 121.288 119.914 -0.035 0.000 2.752 143 V HA 0.369 4.489 4.120 0.000 0.000 0.302 143 V C -1.435 174.617 176.094 -0.069 0.000 1.133 143 V CA -0.668 61.608 62.300 -0.040 0.000 0.919 143 V CB 1.693 33.393 31.823 -0.205 0.000 1.026 143 V HN 0.635 nan 8.190 nan 0.000 0.429 144 E N 6.128 126.331 120.200 0.006 0.000 2.248 144 E HA 0.745 5.095 4.350 0.000 0.000 0.272 144 E C -1.271 175.383 176.600 0.090 0.000 1.008 144 E CA -0.963 55.453 56.400 0.027 0.000 0.856 144 E CB 2.644 32.381 29.700 0.062 0.000 1.120 144 E HN 0.591 nan 8.360 nan 0.000 0.397 145 L N 2.298 123.643 121.223 0.203 0.000 2.493 145 L HA 0.492 4.832 4.340 0.000 0.000 0.265 145 L C -1.889 175.099 176.870 0.197 0.000 0.954 145 L CA -0.527 54.406 54.840 0.155 0.000 0.844 145 L CB 1.907 44.015 42.059 0.082 0.000 1.302 145 L HN 0.743 nan 8.230 nan 0.000 0.405 146 I N 6.007 126.669 120.570 0.155 0.000 2.439 146 I HA 0.371 4.541 4.170 0.000 0.000 0.283 146 I C -0.721 175.407 176.117 0.017 0.000 1.023 146 I CA -0.474 60.868 61.300 0.071 0.000 1.100 146 I CB 1.589 39.647 38.000 0.097 0.000 1.238 146 I HN 0.454 nan 8.210 nan 0.000 0.445 147 L N 6.012 127.206 121.223 -0.049 0.000 2.350 147 L HA 0.486 4.826 4.340 0.000 0.000 0.275 147 L C 0.099 176.885 176.870 -0.140 0.000 1.099 147 L CA -0.067 54.724 54.840 -0.082 0.000 0.808 147 L CB 1.274 43.265 42.059 -0.114 0.000 1.149 147 L HN 0.618 nan 8.230 nan 0.000 0.442 148 E N 2.096 122.233 120.200 -0.105 0.000 2.331 148 E HA 0.233 4.583 4.350 0.000 0.000 0.275 148 E C -1.207 175.358 176.600 -0.058 0.000 0.895 148 E CA -0.723 55.616 56.400 -0.101 0.000 0.753 148 E CB 1.790 31.464 29.700 -0.044 0.000 1.216 148 E HN 0.523 nan 8.360 nan 0.000 0.434 149 E N 3.385 123.570 120.200 -0.025 0.000 2.413 149 E HA 0.203 4.553 4.350 0.000 0.000 0.263 149 E C -2.145 174.479 176.600 0.041 0.000 1.015 149 E CA -0.553 55.882 56.400 0.058 0.000 0.916 149 E CB 0.901 30.696 29.700 0.159 0.000 0.947 149 E HN 0.354 nan 8.360 nan 0.000 0.440 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.116 63.100 0.027 0.000 0.800 150 P CB 0.000 31.713 31.700 0.022 0.000 0.726