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 2p4v_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKTPLVTREG YEKLKQELNY LWREERPEVT KKVTWAASLG DRSENADYQY DATA SEQUENCE NKKRLREIDR RVRYLTKCME NLKIVDYSPQ QEGKVFFGAW VEIENDDGVT DATA SEQUENCE HRFRIVGYDE IFGRKDYISI DSPMARALLK KEVGDLAVVN TPAGEASWYV DATA SEQUENCE NAIEYV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.081 0.000 1.302 2 K N 1.721 122.083 120.400 -0.063 0.000 2.425 2 K HA 0.740 5.054 4.320 -0.010 0.000 0.259 2 K C -1.057 175.536 176.600 -0.013 0.000 0.978 2 K CA -0.279 55.978 56.287 -0.050 0.000 0.883 2 K CB 2.074 34.557 32.500 -0.028 0.000 1.110 2 K HN 0.147 nan 8.250 nan 0.000 0.436 3 T N 3.631 118.193 114.554 0.012 0.000 2.792 3 T HA 0.221 4.565 4.350 -0.010 0.000 0.280 3 T C -1.806 172.924 174.700 0.050 0.000 0.990 3 T CA -1.482 60.636 62.100 0.029 0.000 0.960 3 T CB 1.701 70.592 68.868 0.039 0.000 0.939 3 T HN 0.285 nan 8.240 nan 0.000 0.439 4 P HA 0.107 nan 4.420 nan 0.000 0.219 4 P C 0.231 177.557 177.300 0.043 0.000 1.150 4 P CA 0.351 63.468 63.100 0.029 0.000 0.814 4 P CB 0.130 31.835 31.700 0.009 0.000 0.787 5 L N -0.104 121.134 121.223 0.024 0.000 2.525 5 L HA 0.074 4.408 4.340 -0.010 0.000 0.278 5 L C 0.069 177.003 176.870 0.106 0.000 1.218 5 L CA 0.488 55.323 54.840 -0.008 0.000 0.878 5 L CB 0.099 42.087 42.059 -0.118 0.000 1.127 5 L HN -0.186 nan 8.230 nan 0.000 0.492 6 V N 0.631 120.633 119.914 0.147 0.000 3.120 6 V HA 0.300 4.414 4.120 -0.010 0.000 0.303 6 V C -0.089 176.250 176.094 0.407 0.000 1.238 6 V CA -0.875 61.601 62.300 0.293 0.000 1.008 6 V CB 2.608 34.595 31.823 0.274 0.000 1.064 6 V HN 0.865 nan 8.190 nan 0.000 0.434 7 T N 0.344 115.150 114.554 0.420 0.000 2.913 7 T HA 0.314 4.658 4.350 -0.010 0.000 0.297 7 T C 0.969 175.878 174.700 0.348 0.000 1.029 7 T CA -0.414 61.907 62.100 0.369 0.000 1.104 7 T CB 1.311 70.323 68.868 0.241 0.000 0.964 7 T HN 0.556 nan 8.240 nan 0.000 0.532 8 R N 1.265 121.920 120.500 0.259 0.000 2.075 8 R HA -0.095 4.239 4.340 -0.010 0.000 0.232 8 R C 2.410 178.843 176.300 0.221 0.000 1.126 8 R CA 1.942 58.161 56.100 0.198 0.000 0.963 8 R CB -0.512 29.862 30.300 0.124 0.000 0.858 8 R HN 0.980 nan 8.270 nan 0.000 0.435 9 E N -1.035 119.282 120.200 0.194 0.000 2.023 9 E HA -0.152 4.192 4.350 -0.010 0.000 0.196 9 E C 1.997 178.714 176.600 0.196 0.000 1.003 9 E CA 1.410 57.910 56.400 0.168 0.000 0.809 9 E CB -0.798 28.991 29.700 0.150 0.000 0.755 9 E HN 0.325 nan 8.360 nan 0.000 0.449 10 G N -0.032 108.911 108.800 0.238 0.000 2.462 10 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.220 10 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.220 10 G C 1.213 176.234 174.900 0.202 0.000 1.121 10 G CA 0.932 46.189 45.100 0.261 0.000 0.758 10 G HN 0.251 nan 8.290 nan 0.000 0.559 11 Y N 1.082 121.456 120.300 0.123 0.000 2.133 11 Y HA -0.070 4.473 4.550 -0.011 0.000 0.287 11 Y C 2.931 178.880 175.900 0.080 0.000 1.134 11 Y CA 1.868 60.025 58.100 0.094 0.000 1.133 11 Y CB -0.085 38.421 38.460 0.077 0.000 0.987 11 Y HN 0.343 nan 8.280 nan 0.000 0.502 12 E N 0.002 120.359 120.200 0.262 0.000 2.114 12 E HA -0.298 4.046 4.350 -0.010 0.000 0.199 12 E C 2.019 178.684 176.600 0.109 0.000 1.008 12 E CA 1.789 58.285 56.400 0.159 0.000 0.810 12 E CB -0.222 29.546 29.700 0.113 0.000 0.739 12 E HN 0.504 nan 8.360 nan 0.000 0.456 13 K N 0.622 121.075 120.400 0.089 0.000 1.985 13 K HA -0.135 4.179 4.320 -0.010 0.000 0.210 13 K C 2.326 178.961 176.600 0.058 0.000 1.047 13 K CA 1.159 57.469 56.287 0.038 0.000 0.932 13 K CB -0.346 32.151 32.500 -0.005 0.000 0.716 13 K HN 0.039 nan 8.250 nan 0.000 0.439 14 L N 1.736 122.996 121.223 0.061 0.000 2.051 14 L HA -0.281 4.053 4.340 -0.010 0.000 0.214 14 L C 2.324 179.220 176.870 0.043 0.000 1.076 14 L CA 1.686 56.541 54.840 0.027 0.000 0.758 14 L CB -0.484 41.520 42.059 -0.092 0.000 0.890 14 L HN 0.167 nan 8.230 nan 0.000 0.433 15 K N -0.520 119.922 120.400 0.069 0.000 2.026 15 K HA -0.253 4.061 4.320 -0.010 0.000 0.208 15 K C 2.148 178.800 176.600 0.087 0.000 1.048 15 K CA 1.626 57.963 56.287 0.083 0.000 0.929 15 K CB -0.316 32.252 32.500 0.112 0.000 0.713 15 K HN 0.352 nan 8.250 nan 0.000 0.439 16 Q N 1.541 121.394 119.800 0.088 0.000 2.077 16 Q HA -0.232 4.102 4.340 -0.010 0.000 0.206 16 Q C 1.847 177.926 176.000 0.132 0.000 0.989 16 Q CA 1.675 57.539 55.803 0.102 0.000 0.853 16 Q CB 0.089 28.873 28.738 0.076 0.000 0.907 16 Q HN 0.325 nan 8.270 nan 0.000 0.418 17 E N 0.138 120.397 120.200 0.099 0.000 2.012 17 E HA -0.212 4.132 4.350 -0.010 0.000 0.197 17 E C 2.052 178.741 176.600 0.148 0.000 1.007 17 E CA 1.135 57.599 56.400 0.106 0.000 0.816 17 E CB -0.295 29.444 29.700 0.065 0.000 0.762 17 E HN 0.308 nan 8.360 nan 0.000 0.451 18 L N 2.262 123.554 121.223 0.115 0.000 2.137 18 L HA -0.217 4.117 4.340 -0.010 0.000 0.213 18 L C 1.611 178.591 176.870 0.184 0.000 1.085 18 L CA 1.626 56.537 54.840 0.118 0.000 0.760 18 L CB -0.977 41.112 42.059 0.049 0.000 0.893 18 L HN 0.119 nan 8.230 nan 0.000 0.434 19 N N -1.345 117.464 118.700 0.182 0.000 2.092 19 N HA -0.234 4.500 4.740 -0.010 0.000 0.189 19 N C 1.938 177.595 175.510 0.244 0.000 1.040 19 N CA 1.673 54.852 53.050 0.216 0.000 0.845 19 N CB -0.506 38.076 38.487 0.159 0.000 1.017 19 N HN 0.476 nan 8.380 nan 0.000 0.426 20 Y N 0.947 121.309 120.300 0.103 0.000 2.274 20 Y HA -0.125 4.418 4.550 -0.011 0.000 0.290 20 Y C 2.148 178.100 175.900 0.087 0.000 1.145 20 Y CA 0.693 58.839 58.100 0.077 0.000 1.203 20 Y CB 0.060 38.548 38.460 0.047 0.000 0.984 20 Y HN -0.031 nan 8.280 nan 0.000 0.533 21 L N -1.577 119.850 121.223 0.340 0.000 2.044 21 L HA -0.166 4.167 4.340 -0.010 0.000 0.205 21 L C 1.957 178.982 176.870 0.258 0.000 1.075 21 L CA 1.763 56.761 54.840 0.265 0.000 0.747 21 L CB -0.830 41.349 42.059 0.200 0.000 0.903 21 L HN 0.469 nan 8.230 nan 0.000 0.435 22 W N -0.603 120.737 121.300 0.067 0.000 2.576 22 W HA -0.002 4.651 4.660 -0.011 0.000 0.270 22 W C 2.547 179.078 176.519 0.021 0.000 1.255 22 W CA 0.739 58.108 57.345 0.039 0.000 1.314 22 W CB 0.207 29.688 29.460 0.035 0.000 1.101 22 W HN -0.099 nan 8.180 nan 0.000 0.595 23 R N -0.838 119.702 120.500 0.067 0.000 2.279 23 R HA 0.058 4.392 4.340 -0.010 0.000 0.195 23 R C 1.500 177.706 176.300 -0.156 0.000 0.905 23 R CA 1.019 57.025 56.100 -0.156 0.000 1.044 23 R CB 0.277 30.569 30.300 -0.015 0.000 1.056 23 R HN 0.026 nan 8.270 nan 0.000 0.535 24 E N -0.364 119.769 120.200 -0.112 0.000 2.354 24 E HA 0.060 4.404 4.350 -0.010 0.000 0.203 24 E C 1.342 177.930 176.600 -0.020 0.000 0.841 24 E CA 0.499 56.785 56.400 -0.189 0.000 1.046 24 E CB 0.547 29.866 29.700 -0.634 0.000 1.040 24 E HN 0.006 nan 8.360 nan 0.000 0.504 25 E N 0.030 120.307 120.200 0.128 0.000 2.216 25 E HA 0.006 4.350 4.350 -0.010 0.000 0.192 25 E C 1.912 178.553 176.600 0.068 0.000 0.973 25 E CA 0.152 56.638 56.400 0.144 0.000 0.851 25 E CB 0.197 30.021 29.700 0.207 0.000 0.804 25 E HN -0.011 nan 8.360 nan 0.000 0.477 26 R N 1.114 121.642 120.500 0.048 0.000 2.103 26 R HA -0.123 4.211 4.340 -0.010 0.000 0.242 26 R C -0.876 175.414 176.300 -0.016 0.000 1.142 26 R CA 1.690 57.799 56.100 0.014 0.000 0.960 26 R CB -0.944 29.354 30.300 -0.004 0.000 0.858 26 R HN 0.102 nan 8.270 nan 0.000 0.439 27 P HA -0.139 nan 4.420 nan 0.000 0.215 27 P C 0.546 177.844 177.300 -0.003 0.000 1.157 27 P CA 1.430 64.502 63.100 -0.046 0.000 0.868 27 P CB 0.006 31.660 31.700 -0.077 0.000 0.788 28 E N -0.579 119.630 120.200 0.015 0.000 2.023 28 E HA -0.140 4.204 4.350 -0.010 0.000 0.196 28 E C 2.006 178.635 176.600 0.048 0.000 1.003 28 E CA 1.366 57.789 56.400 0.039 0.000 0.809 28 E CB -0.750 28.985 29.700 0.058 0.000 0.755 28 E HN -0.003 nan 8.360 nan 0.000 0.449 29 V N 1.554 121.493 119.914 0.041 0.000 2.255 29 V HA -0.290 3.823 4.120 -0.010 0.000 0.247 29 V C 2.665 178.779 176.094 0.035 0.000 1.051 29 V CA 2.357 64.678 62.300 0.034 0.000 1.018 29 V CB -1.208 30.620 31.823 0.008 0.000 0.641 29 V HN 0.485 nan 8.190 nan 0.000 0.445 30 T N -1.225 113.344 114.554 0.024 0.000 2.803 30 T HA -0.307 4.037 4.350 -0.010 0.000 0.269 30 T C 1.834 176.565 174.700 0.052 0.000 1.052 30 T CA 1.789 63.906 62.100 0.027 0.000 1.136 30 T CB -0.333 68.541 68.868 0.011 0.000 0.864 30 T HN 0.453 nan 8.240 nan 0.000 0.467 31 K N 1.097 121.533 120.400 0.059 0.000 2.057 31 K HA -0.124 4.190 4.320 -0.010 0.000 0.207 31 K C 2.444 179.132 176.600 0.146 0.000 1.049 31 K CA 1.389 57.732 56.287 0.094 0.000 0.931 31 K CB -0.103 32.449 32.500 0.087 0.000 0.714 31 K HN 0.249 nan 8.250 nan 0.000 0.440 32 K N 0.385 120.865 120.400 0.134 0.000 2.025 32 K HA -0.055 4.259 4.320 -0.010 0.000 0.207 32 K C 1.763 178.482 176.600 0.198 0.000 1.049 32 K CA 1.114 57.504 56.287 0.173 0.000 0.933 32 K CB -0.258 32.327 32.500 0.141 0.000 0.714 32 K HN -0.056 nan 8.250 nan 0.000 0.438 33 V N 1.231 121.235 119.914 0.149 0.000 2.546 33 V HA -0.314 3.800 4.120 -0.010 0.000 0.254 33 V C 1.865 178.083 176.094 0.206 0.000 1.076 33 V CA 2.308 64.717 62.300 0.183 0.000 1.087 33 V CB -0.802 31.074 31.823 0.088 0.000 0.674 33 V HN 0.528 nan 8.190 nan 0.000 0.470 34 T N -1.665 112.971 114.554 0.137 0.000 2.614 34 T HA -0.243 4.101 4.350 -0.010 0.000 0.263 34 T C 1.604 176.310 174.700 0.010 0.000 1.055 34 T CA 1.626 63.758 62.100 0.052 0.000 1.162 34 T CB -0.386 68.497 68.868 0.026 0.000 0.863 34 T HN 0.578 nan 8.240 nan 0.000 0.414 35 W N 1.935 123.270 121.300 0.058 0.000 2.374 35 W HA -0.061 4.593 4.660 -0.010 0.000 0.288 35 W C 2.767 179.318 176.519 0.054 0.000 1.218 35 W CA 1.042 58.414 57.345 0.045 0.000 1.245 35 W CB -0.760 28.724 29.460 0.038 0.000 1.126 35 W HN 0.346 nan 8.180 nan 0.000 0.545 36 A N 0.622 123.625 122.820 0.304 0.000 1.892 36 A HA -0.193 4.121 4.320 -0.010 0.000 0.218 36 A C 2.180 179.814 177.584 0.083 0.000 1.188 36 A CA 3.061 55.252 52.037 0.256 0.000 0.631 36 A CB -1.224 18.011 19.000 0.391 0.000 0.822 36 A HN 0.210 nan 8.150 nan 0.000 0.447 37 A N -0.009 122.812 122.820 0.001 0.000 1.873 37 A HA -0.050 4.264 4.320 -0.010 0.000 0.215 37 A C 2.458 179.961 177.584 -0.136 0.000 1.186 37 A CA 2.189 54.131 52.037 -0.160 0.000 0.616 37 A CB -1.044 17.875 19.000 -0.135 0.000 0.823 37 A HN 0.814 nan 8.150 nan 0.000 0.442 38 S N 0.489 116.081 115.700 -0.180 0.000 2.383 38 S HA -0.150 4.314 4.470 -0.010 0.000 0.229 38 S C 1.807 176.376 174.600 -0.052 0.000 1.030 38 S CA 1.543 59.605 58.200 -0.230 0.000 1.002 38 S CB -0.667 62.158 63.200 -0.624 0.000 0.829 38 S HN 0.444 nan 8.310 nan 0.000 0.467 39 L N 1.013 122.283 121.223 0.079 0.000 2.093 39 L HA 0.179 4.513 4.340 -0.010 0.000 0.208 39 L C 1.529 178.437 176.870 0.063 0.000 1.085 39 L CA 0.912 55.850 54.840 0.164 0.000 0.755 39 L CB -0.647 41.562 42.059 0.250 0.000 0.904 39 L HN 0.631 nan 8.230 nan 0.000 0.435 40 G N -1.151 107.649 108.800 0.001 0.000 2.360 40 G HA2 0.040 3.994 3.960 -0.010 0.000 0.276 40 G HA3 0.040 3.994 3.960 -0.010 0.000 0.276 40 G C -1.794 173.062 174.900 -0.075 0.000 1.256 40 G CA -0.343 44.743 45.100 -0.023 0.000 0.890 40 G HN 0.157 nan 8.290 nan 0.000 0.486 41 D N 0.097 120.466 120.400 -0.051 0.000 2.488 41 D HA 0.312 4.946 4.640 -0.010 0.000 0.238 41 D C 1.370 177.619 176.300 -0.085 0.000 1.138 41 D CA -0.168 53.794 54.000 -0.063 0.000 0.873 41 D CB 0.950 41.736 40.800 -0.024 0.000 1.183 41 D HN 0.505 nan 8.370 nan 0.000 0.458 42 R N 2.076 122.503 120.500 -0.121 0.000 2.070 42 R HA -0.099 4.235 4.340 -0.010 0.000 0.232 42 R C 2.194 178.538 176.300 0.073 0.000 1.138 42 R CA 1.511 57.537 56.100 -0.124 0.000 0.936 42 R CB -1.188 29.057 30.300 -0.091 0.000 0.839 42 R HN 0.490 nan 8.270 nan 0.000 0.429 43 S N 0.300 116.035 115.700 0.059 0.000 2.348 43 S HA -0.135 4.329 4.470 -0.010 0.000 0.219 43 S C 1.931 176.578 174.600 0.077 0.000 1.033 43 S CA 1.160 59.409 58.200 0.082 0.000 0.974 43 S CB -0.220 63.013 63.200 0.054 0.000 0.868 43 S HN 0.521 nan 8.310 nan 0.000 0.459 44 E N 1.895 122.127 120.200 0.052 0.000 2.209 44 E HA -0.128 4.216 4.350 -0.010 0.000 0.196 44 E C 0.663 177.302 176.600 0.065 0.000 0.993 44 E CA 0.972 57.401 56.400 0.048 0.000 0.819 44 E CB -0.315 29.404 29.700 0.031 0.000 0.745 44 E HN 0.292 nan 8.360 nan 0.000 0.477 45 N N 0.188 118.939 118.700 0.086 0.000 2.420 45 N HA 0.085 4.819 4.740 -0.010 0.000 0.262 45 N C 0.100 175.703 175.510 0.155 0.000 1.144 45 N CA 0.599 53.719 53.050 0.116 0.000 0.952 45 N CB 1.284 39.850 38.487 0.132 0.000 1.081 45 N HN 0.290 nan 8.380 nan 0.000 0.480 46 A N 3.444 126.333 122.820 0.116 0.000 2.072 46 A HA -0.015 4.299 4.320 -0.010 0.000 0.216 46 A C 1.371 179.040 177.584 0.142 0.000 1.156 46 A CA 0.774 52.877 52.037 0.110 0.000 0.701 46 A CB 0.108 19.144 19.000 0.059 0.000 0.816 46 A HN 0.614 nan 8.150 nan 0.000 0.458 47 D N -1.792 118.697 120.400 0.147 0.000 2.213 47 D HA -0.053 4.580 4.640 -0.010 0.000 0.205 47 D C 1.522 177.950 176.300 0.212 0.000 0.961 47 D CA 0.949 55.053 54.000 0.173 0.000 0.853 47 D CB -0.316 40.565 40.800 0.134 0.000 0.967 47 D HN 0.587 nan 8.370 nan 0.000 0.496 48 Y N 1.495 121.858 120.300 0.105 0.000 2.242 48 Y HA -0.167 4.377 4.550 -0.010 0.000 0.291 48 Y C 1.990 177.939 175.900 0.082 0.000 1.137 48 Y CA 1.462 59.615 58.100 0.088 0.000 1.181 48 Y CB 0.040 38.541 38.460 0.067 0.000 0.989 48 Y HN -0.160 nan 8.280 nan 0.000 0.527 49 Q N -0.805 118.978 119.800 -0.029 0.000 2.062 49 Q HA -0.191 4.143 4.340 -0.010 0.000 0.196 49 Q C 2.189 178.152 176.000 -0.062 0.000 0.967 49 Q CA 1.758 57.489 55.803 -0.121 0.000 0.832 49 Q CB -1.098 27.674 28.738 0.057 0.000 0.899 49 Q HN 0.703 nan 8.270 nan 0.000 0.442 50 Y N 2.400 122.663 120.300 -0.062 0.000 2.128 50 Y HA -0.247 4.297 4.550 -0.011 0.000 0.284 50 Y C 1.592 177.454 175.900 -0.064 0.000 1.154 50 Y CA 2.085 60.158 58.100 -0.045 0.000 1.149 50 Y CB -0.428 38.025 38.460 -0.013 0.000 0.976 50 Y HN 0.238 nan 8.280 nan 0.000 0.505 51 N N -0.272 118.412 118.700 -0.026 0.000 2.244 51 N HA -0.177 4.557 4.740 -0.010 0.000 0.183 51 N C 1.699 177.084 175.510 -0.207 0.000 1.016 51 N CA 0.979 53.958 53.050 -0.119 0.000 0.866 51 N CB -0.215 38.289 38.487 0.028 0.000 0.980 51 N HN 0.179 nan 8.380 nan 0.000 0.430 52 K N 2.356 122.592 120.400 -0.273 0.000 2.057 52 K HA -0.101 4.213 4.320 -0.010 0.000 0.206 52 K C 1.849 178.322 176.600 -0.212 0.000 1.050 52 K CA 1.321 57.438 56.287 -0.282 0.000 0.935 52 K CB -0.031 32.207 32.500 -0.436 0.000 0.715 52 K HN 0.010 nan 8.250 nan 0.000 0.439 53 K N 0.019 120.280 120.400 -0.232 0.000 1.985 53 K HA -0.180 4.134 4.320 -0.010 0.000 0.210 53 K C 2.272 178.735 176.600 -0.228 0.000 1.047 53 K CA 1.552 57.716 56.287 -0.206 0.000 0.932 53 K CB -0.232 32.144 32.500 -0.206 0.000 0.716 53 K HN 0.005 nan 8.250 nan 0.000 0.439 54 R N 1.026 121.314 120.500 -0.353 0.000 2.170 54 R HA -0.143 4.191 4.340 -0.010 0.000 0.242 54 R C 2.110 178.316 176.300 -0.158 0.000 1.145 54 R CA 1.372 57.295 56.100 -0.295 0.000 0.984 54 R CB -0.569 29.489 30.300 -0.404 0.000 0.869 54 R HN 0.388 nan 8.270 nan 0.000 0.455 55 L N -0.267 120.873 121.223 -0.138 0.000 2.179 55 L HA 0.121 4.455 4.340 -0.010 0.000 0.208 55 L C 1.695 178.532 176.870 -0.055 0.000 1.096 55 L CA 1.558 56.354 54.840 -0.073 0.000 0.779 55 L CB -0.529 41.491 42.059 -0.064 0.000 0.922 55 L HN 0.047 nan 8.230 nan 0.000 0.443 56 R N -0.028 120.426 120.500 -0.076 0.000 2.073 56 R HA -0.071 4.263 4.340 -0.010 0.000 0.229 56 R C 2.145 178.419 176.300 -0.043 0.000 1.120 56 R CA 1.671 57.740 56.100 -0.052 0.000 0.967 56 R CB -0.191 30.072 30.300 -0.062 0.000 0.862 56 R HN 0.546 nan 8.270 nan 0.000 0.436 57 E N 0.471 120.632 120.200 -0.065 0.000 2.072 57 E HA -0.158 4.186 4.350 -0.010 0.000 0.191 57 E C 2.016 178.595 176.600 -0.035 0.000 0.985 57 E CA 0.897 57.263 56.400 -0.057 0.000 0.801 57 E CB -0.039 29.612 29.700 -0.081 0.000 0.750 57 E HN 0.304 nan 8.360 nan 0.000 0.452 58 I N 1.713 122.264 120.570 -0.031 0.000 2.142 58 I HA -0.266 3.898 4.170 -0.010 0.000 0.240 58 I C 1.887 178.023 176.117 0.031 0.000 1.078 58 I CA 1.277 62.578 61.300 0.002 0.000 1.343 58 I CB -0.201 37.804 38.000 0.008 0.000 1.046 58 I HN 0.081 nan 8.210 nan 0.000 0.405 59 D N 0.259 120.678 120.400 0.031 0.000 2.263 59 D HA -0.141 4.493 4.640 -0.010 0.000 0.208 59 D C 2.235 178.563 176.300 0.047 0.000 0.971 59 D CA 0.835 54.867 54.000 0.053 0.000 0.867 59 D CB -0.040 40.788 40.800 0.047 0.000 0.929 59 D HN 0.336 nan 8.370 nan 0.000 0.492 60 R N 0.399 120.916 120.500 0.028 0.000 2.061 60 R HA -0.026 4.307 4.340 -0.010 0.000 0.230 60 R C 2.417 178.748 176.300 0.052 0.000 1.140 60 R CA 0.789 56.907 56.100 0.030 0.000 0.940 60 R CB -0.125 30.176 30.300 0.002 0.000 0.839 60 R HN 0.029 nan 8.270 nan 0.000 0.429 61 R N 0.717 121.236 120.500 0.031 0.000 2.120 61 R HA -0.105 4.229 4.340 -0.010 0.000 0.234 61 R C 1.994 178.355 176.300 0.102 0.000 1.123 61 R CA 1.109 57.239 56.100 0.050 0.000 0.975 61 R CB -0.164 30.141 30.300 0.008 0.000 0.866 61 R HN 0.073 nan 8.270 nan 0.000 0.446 62 V N 1.259 121.222 119.914 0.082 0.000 2.392 62 V HA -0.283 3.831 4.120 -0.010 0.000 0.249 62 V C 2.620 178.754 176.094 0.068 0.000 1.059 62 V CA 2.262 64.611 62.300 0.080 0.000 1.051 62 V CB -0.609 31.270 31.823 0.092 0.000 0.658 62 V HN 0.436 nan 8.190 nan 0.000 0.455 63 R N -1.176 119.371 120.500 0.078 0.000 2.062 63 R HA -0.214 4.120 4.340 -0.010 0.000 0.231 63 R C 2.400 178.757 176.300 0.095 0.000 1.136 63 R CA 2.204 58.345 56.100 0.069 0.000 0.948 63 R CB -0.586 29.757 30.300 0.071 0.000 0.845 63 R HN 0.555 nan 8.270 nan 0.000 0.430 64 Y N 0.944 121.242 120.300 -0.003 0.000 2.097 64 Y HA -0.276 4.267 4.550 -0.011 0.000 0.282 64 Y C 2.023 177.914 175.900 -0.015 0.000 1.152 64 Y CA 1.836 59.934 58.100 -0.004 0.000 1.136 64 Y CB -0.459 38.002 38.460 0.001 0.000 0.975 64 Y HN 0.117 nan 8.280 nan 0.000 0.498 65 L N -0.004 121.349 121.223 0.218 0.000 1.990 65 L HA -0.300 4.034 4.340 -0.010 0.000 0.213 65 L C 2.485 179.340 176.870 -0.025 0.000 1.072 65 L CA 2.667 57.560 54.840 0.089 0.000 0.755 65 L CB -1.340 40.775 42.059 0.092 0.000 0.889 65 L HN 0.306 nan 8.230 nan 0.000 0.432 66 T N -0.251 114.293 114.554 -0.017 0.000 2.653 66 T HA -0.296 4.048 4.350 -0.010 0.000 0.268 66 T C 1.719 176.379 174.700 -0.067 0.000 1.035 66 T CA 2.114 64.186 62.100 -0.046 0.000 1.154 66 T CB -0.284 68.554 68.868 -0.051 0.000 0.862 66 T HN 0.537 nan 8.240 nan 0.000 0.441 67 K N 0.332 120.675 120.400 -0.095 0.000 2.103 67 K HA 0.046 4.360 4.320 -0.010 0.000 0.204 67 K C 2.441 178.950 176.600 -0.151 0.000 1.052 67 K CA 1.264 57.481 56.287 -0.117 0.000 0.945 67 K CB -0.894 31.525 32.500 -0.135 0.000 0.722 67 K HN 0.248 nan 8.250 nan 0.000 0.443 68 C N 1.035 120.192 119.300 -0.240 0.000 2.432 68 C HA 0.085 4.539 4.460 -0.010 0.000 0.280 68 C C 2.603 177.512 174.990 -0.135 0.000 1.353 68 C CA 0.454 59.331 59.018 -0.236 0.000 1.766 68 C CB -0.859 26.680 27.740 -0.335 0.000 1.924 68 C HN 0.601 nan 8.230 nan 0.000 0.509 69 M N 0.146 119.689 119.600 -0.094 0.000 2.117 69 M HA -0.187 4.287 4.480 -0.010 0.000 0.262 69 M C 2.021 178.385 176.300 0.105 0.000 1.065 69 M CA 1.870 57.169 55.300 -0.000 0.000 1.114 69 M CB -0.164 32.449 32.600 0.022 0.000 1.361 69 M HN 0.322 nan 8.290 nan 0.000 0.408 70 E N 0.020 120.240 120.200 0.033 0.000 2.112 70 E HA -0.099 4.245 4.350 -0.010 0.000 0.190 70 E C 1.347 177.968 176.600 0.035 0.000 0.979 70 E CA 1.040 57.461 56.400 0.035 0.000 0.814 70 E CB 0.097 29.795 29.700 -0.003 0.000 0.762 70 E HN 0.518 nan 8.360 nan 0.000 0.460 71 N N -0.227 118.477 118.700 0.008 0.000 2.392 71 N HA 0.006 4.740 4.740 -0.010 0.000 0.177 71 N C -0.330 175.200 175.510 0.034 0.000 1.066 71 N CA 0.051 53.102 53.050 0.003 0.000 0.895 71 N CB 0.237 38.702 38.487 -0.036 0.000 0.988 71 N HN 0.072 nan 8.380 nan 0.000 0.457 72 L N 2.371 123.637 121.223 0.072 0.000 2.513 72 L HA 0.016 4.350 4.340 -0.010 0.000 0.272 72 L C 0.487 177.476 176.870 0.197 0.000 1.187 72 L CA 0.460 55.377 54.840 0.128 0.000 0.895 72 L CB 0.144 42.248 42.059 0.075 0.000 1.147 72 L HN -0.134 nan 8.230 nan 0.000 0.483 73 K N 5.632 126.102 120.400 0.117 0.000 2.211 73 K HA 0.489 4.802 4.320 -0.010 0.000 0.275 73 K C -0.282 176.350 176.600 0.053 0.000 1.024 73 K CA -0.451 55.868 56.287 0.054 0.000 0.887 73 K CB 1.451 33.946 32.500 -0.008 0.000 1.084 73 K HN 0.434 nan 8.250 nan 0.000 0.463 74 I N 1.446 122.018 120.570 0.004 0.000 2.532 74 I HA 0.165 4.329 4.170 -0.010 0.000 0.292 74 I C 0.183 176.250 176.117 -0.084 0.000 1.014 74 I CA -1.090 60.200 61.300 -0.015 0.000 1.340 74 I CB 1.174 39.119 38.000 -0.091 0.000 1.422 74 I HN 0.108 nan 8.210 nan 0.000 0.528 75 V N 3.349 123.194 119.914 -0.114 0.000 2.260 75 V HA 0.110 4.224 4.120 -0.010 0.000 0.263 75 V C -0.301 175.833 176.094 0.065 0.000 1.036 75 V CA -0.455 61.716 62.300 -0.214 0.000 0.874 75 V CB 0.576 31.842 31.823 -0.929 0.000 1.116 75 V HN 0.654 nan 8.190 nan 0.000 0.454 76 D N 2.755 123.209 120.400 0.091 0.000 2.498 76 D HA 0.122 4.756 4.640 -0.010 0.000 0.229 76 D C -0.846 175.581 176.300 0.211 0.000 1.188 76 D CA 0.318 54.403 54.000 0.142 0.000 1.028 76 D CB -0.137 40.704 40.800 0.067 0.000 1.087 76 D HN 0.517 nan 8.370 nan 0.000 0.510 77 Y N 1.533 121.933 120.300 0.166 0.000 2.391 77 Y HA 0.327 4.871 4.550 -0.010 0.000 0.341 77 Y C 0.103 176.139 175.900 0.227 0.000 0.965 77 Y CA -0.759 57.438 58.100 0.162 0.000 1.067 77 Y CB 1.387 39.941 38.460 0.157 0.000 1.199 77 Y HN 0.214 nan 8.280 nan 0.000 0.450 78 S N 4.747 120.172 115.700 -0.458 0.000 2.738 78 S HA 0.472 4.936 4.470 -0.010 0.000 0.284 78 S C -2.012 172.448 174.600 -0.233 0.000 1.146 78 S CA -1.383 56.687 58.200 -0.216 0.000 0.997 78 S CB 1.494 64.559 63.200 -0.226 0.000 1.081 78 S HN 0.540 nan 8.310 nan 0.000 0.553 79 P HA -0.158 nan 4.420 nan 0.000 0.218 79 P C 1.538 178.795 177.300 -0.071 0.000 1.146 79 P CA 1.469 64.537 63.100 -0.055 0.000 0.820 79 P CB -0.068 31.631 31.700 -0.001 0.000 0.778 80 Q N 0.324 120.060 119.800 -0.107 0.000 1.954 80 Q HA -0.247 4.087 4.340 -0.010 0.000 0.215 80 Q C 0.776 176.827 176.000 0.084 0.000 1.026 80 Q CA 1.765 57.560 55.803 -0.013 0.000 0.881 80 Q CB -1.208 27.517 28.738 -0.021 0.000 0.977 80 Q HN 0.094 nan 8.270 nan 0.000 0.416 81 Q N 1.128 121.087 119.800 0.266 0.000 2.452 81 Q HA 0.221 4.555 4.340 -0.010 0.000 0.230 81 Q C -1.180 174.857 176.000 0.061 0.000 1.180 81 Q CA 0.233 56.135 55.803 0.165 0.000 0.914 81 Q CB 0.652 29.426 28.738 0.060 0.000 1.408 81 Q HN 0.381 nan 8.270 nan 0.000 0.520 82 E N 0.052 120.255 120.200 0.004 0.000 2.450 82 E HA 0.657 5.001 4.350 -0.010 0.000 0.248 82 E C 0.393 177.015 176.600 0.037 0.000 0.930 82 E CA -0.160 56.186 56.400 -0.090 0.000 0.854 82 E CB 0.978 30.622 29.700 -0.094 0.000 1.355 82 E HN 0.461 nan 8.360 nan 0.000 0.402 83 G N 1.049 109.876 108.800 0.045 0.000 2.729 83 G HA2 -0.282 3.672 3.960 -0.010 0.000 0.216 83 G HA3 -0.282 3.672 3.960 -0.010 0.000 0.216 83 G C 0.145 175.061 174.900 0.027 0.000 1.252 83 G CA 0.452 45.583 45.100 0.051 0.000 0.751 83 G HN 0.478 nan 8.290 nan 0.000 0.527 84 K N 0.882 121.276 120.400 -0.010 0.000 2.174 84 K HA 0.611 4.925 4.320 -0.010 0.000 0.275 84 K C 1.707 178.046 176.600 -0.436 0.000 1.015 84 K CA 0.043 56.129 56.287 -0.335 0.000 0.933 84 K CB 1.592 33.774 32.500 -0.530 0.000 1.025 84 K HN 0.069 nan 8.250 nan 0.000 0.463 85 V N 5.277 124.931 119.914 -0.432 0.000 2.343 85 V HA -0.282 3.832 4.120 -0.010 0.000 0.247 85 V C 1.382 177.519 176.094 0.072 0.000 1.051 85 V CA 1.734 63.966 62.300 -0.114 0.000 1.036 85 V CB -1.108 30.657 31.823 -0.097 0.000 0.654 85 V HN 0.921 nan 8.190 nan 0.000 0.451 86 F N 0.229 120.303 119.950 0.206 0.000 2.487 86 F HA -0.329 4.192 4.527 -0.011 0.000 0.271 86 F C 0.821 176.771 175.800 0.249 0.000 1.202 86 F CA 1.947 60.071 58.000 0.206 0.000 1.515 86 F CB -1.551 37.566 39.000 0.194 0.000 0.796 86 F HN 0.226 nan 8.300 nan 0.000 0.520 87 F N 0.056 120.281 119.950 0.458 0.000 2.577 87 F HA 0.576 5.099 4.527 -0.008 0.000 0.318 87 F C 0.768 176.542 175.800 -0.042 0.000 1.065 87 F CA -0.932 57.169 58.000 0.168 0.000 0.929 87 F CB 2.086 41.180 39.000 0.157 0.000 1.237 87 F HN 0.627 nan 8.300 nan 0.000 0.468 88 G N 2.874 110.931 108.800 -1.238 0.000 2.361 88 G HA2 -0.029 3.925 3.960 -0.010 0.000 0.294 88 G HA3 -0.029 3.925 3.960 -0.010 0.000 0.294 88 G C -0.301 174.117 174.900 -0.804 0.000 1.004 88 G CA 0.413 44.906 45.100 -1.013 0.000 0.870 88 G HN 1.273 nan 8.290 nan 0.000 0.510 89 A N -0.440 121.905 122.820 -0.792 0.000 2.258 89 A HA 0.628 4.942 4.320 -0.010 0.000 0.316 89 A C -0.074 177.262 177.584 -0.413 0.000 1.279 89 A CA -0.756 50.836 52.037 -0.741 0.000 0.876 89 A CB 0.524 19.182 19.000 -0.569 0.000 1.170 89 A HN 0.500 nan 8.150 nan 0.000 0.520 90 W N 2.811 123.928 121.300 -0.305 0.000 2.419 90 W HA 0.452 5.109 4.660 -0.005 0.000 0.312 90 W C -0.137 176.208 176.519 -0.289 0.000 1.323 90 W CA 0.107 57.303 57.345 -0.249 0.000 1.293 90 W CB 0.702 30.061 29.460 -0.169 0.000 1.324 90 W HN 0.382 nan 8.180 nan 0.000 0.512 91 V N 3.935 123.649 119.914 -0.333 0.000 2.667 91 V HA 0.412 4.526 4.120 -0.010 0.000 0.308 91 V C -0.193 175.550 176.094 -0.584 0.000 1.048 91 V CA -1.316 60.710 62.300 -0.455 0.000 0.928 91 V CB 1.889 33.359 31.823 -0.588 0.000 1.004 91 V HN 0.397 nan 8.190 nan 0.000 0.444 92 E N 4.287 124.299 120.200 -0.312 0.000 2.199 92 E HA 0.746 5.090 4.350 -0.010 0.000 0.269 92 E C -0.966 175.564 176.600 -0.116 0.000 0.899 92 E CA -0.539 55.738 56.400 -0.205 0.000 0.772 92 E CB 2.594 32.244 29.700 -0.083 0.000 1.155 92 E HN 0.688 nan 8.360 nan 0.000 0.408 93 I N -1.623 118.922 120.570 -0.041 0.000 2.969 93 I HA 0.566 4.730 4.170 -0.010 0.000 0.307 93 I C -0.932 175.313 176.117 0.212 0.000 1.149 93 I CA -1.153 60.197 61.300 0.082 0.000 1.008 93 I CB 2.235 40.238 38.000 0.005 0.000 1.232 93 I HN 0.439 nan 8.210 nan 0.000 0.435 94 E N 2.577 123.008 120.200 0.386 0.000 2.263 94 E HA 0.480 4.824 4.350 -0.010 0.000 0.264 94 E C -1.335 175.585 176.600 0.533 0.000 0.923 94 E CA -1.013 55.630 56.400 0.405 0.000 0.802 94 E CB 2.052 31.924 29.700 0.286 0.000 1.228 94 E HN 0.651 nan 8.360 nan 0.000 0.417 95 N N 1.239 120.146 118.700 0.345 0.000 2.292 95 N HA 0.039 4.773 4.740 -0.010 0.000 0.303 95 N C -0.256 175.313 175.510 0.097 0.000 1.140 95 N CA -0.391 52.744 53.050 0.142 0.000 0.788 95 N CB 2.136 40.736 38.487 0.187 0.000 1.361 95 N HN 0.626 nan 8.380 nan 0.000 0.489 96 D N 1.360 121.772 120.400 0.021 0.000 2.097 96 D HA -0.147 4.487 4.640 -0.010 0.000 0.195 96 D C 0.136 176.459 176.300 0.038 0.000 0.989 96 D CA 1.445 55.467 54.000 0.036 0.000 0.827 96 D CB 0.159 40.957 40.800 -0.003 0.000 0.966 96 D HN 0.615 nan 8.370 nan 0.000 0.456 97 D N -1.202 119.211 120.400 0.023 0.000 2.378 97 D HA 0.190 4.824 4.640 -0.010 0.000 0.227 97 D C 0.821 177.153 176.300 0.053 0.000 1.012 97 D CA 0.935 54.953 54.000 0.030 0.000 0.905 97 D CB 0.253 41.063 40.800 0.017 0.000 0.895 97 D HN 0.356 nan 8.370 nan 0.000 0.532 98 G N -0.191 108.655 108.800 0.077 0.000 2.327 98 G HA2 -0.179 3.775 3.960 -0.010 0.000 0.159 98 G HA3 -0.179 3.775 3.960 -0.010 0.000 0.159 98 G C -0.247 174.731 174.900 0.129 0.000 1.056 98 G CA -0.509 44.648 45.100 0.096 0.000 0.751 98 G HN 0.176 nan 8.290 nan 0.000 0.488 99 V N 1.151 121.174 119.914 0.181 0.000 2.364 99 V HA 0.745 4.858 4.120 -0.010 0.000 0.272 99 V C 0.644 176.907 176.094 0.282 0.000 1.036 99 V CA 0.435 62.878 62.300 0.239 0.000 0.880 99 V CB 1.594 33.602 31.823 0.308 0.000 0.991 99 V HN 0.586 nan 8.190 nan 0.000 0.460 100 T N 4.818 119.504 114.554 0.221 0.000 2.809 100 T HA 0.482 4.826 4.350 -0.010 0.000 0.284 100 T C -1.045 173.775 174.700 0.199 0.000 0.992 100 T CA -0.382 61.828 62.100 0.183 0.000 0.957 100 T CB 0.312 69.246 68.868 0.111 0.000 0.942 100 T HN 0.776 nan 8.240 nan 0.000 0.439 101 H N 4.547 123.663 119.070 0.078 0.000 2.947 101 H HA 0.366 4.918 4.556 -0.007 0.000 0.354 101 H C -0.290 175.093 175.328 0.091 0.000 1.085 101 H CA -0.794 55.304 56.048 0.084 0.000 1.253 101 H CB 1.683 31.483 29.762 0.063 0.000 1.757 101 H HN 0.723 nan 8.280 nan 0.000 0.523 102 R N 3.131 123.597 120.500 -0.056 0.000 2.580 102 R HA 0.412 4.746 4.340 -0.010 0.000 0.267 102 R C -0.886 175.544 176.300 0.217 0.000 1.125 102 R CA -0.418 55.668 56.100 -0.024 0.000 1.188 102 R CB 0.128 30.444 30.300 0.026 0.000 1.155 102 R HN 0.440 nan 8.270 nan 0.000 0.586 103 F N -3.710 116.256 119.950 0.027 0.000 2.735 103 F HA 0.407 4.927 4.527 -0.011 0.000 0.316 103 F C -1.404 174.199 175.800 -0.329 0.000 1.093 103 F CA -1.112 56.811 58.000 -0.128 0.000 0.989 103 F CB 0.853 39.737 39.000 -0.194 0.000 1.246 103 F HN 0.684 nan 8.300 nan 0.000 0.463 104 R N 3.423 123.643 120.500 -0.466 0.000 2.589 104 R HA 0.786 5.120 4.340 -0.010 0.000 0.293 104 R C -1.165 174.869 176.300 -0.443 0.000 0.963 104 R CA -0.980 54.632 56.100 -0.813 0.000 0.905 104 R CB 1.579 30.740 30.300 -1.899 0.000 1.144 104 R HN 0.841 nan 8.270 nan 0.000 0.459 105 I N 5.491 125.833 120.570 -0.379 0.000 2.352 105 I HA 0.243 4.406 4.170 -0.010 0.000 0.290 105 I C 0.165 176.041 176.117 -0.401 0.000 1.036 105 I CA -0.569 60.577 61.300 -0.256 0.000 1.336 105 I CB 1.002 38.932 38.000 -0.117 0.000 1.407 105 I HN 0.356 nan 8.210 nan 0.000 0.497 106 V N 2.413 122.195 119.914 -0.221 0.000 3.188 106 V HA 0.847 4.961 4.120 -0.010 0.000 0.305 106 V C 0.213 176.334 176.094 0.044 0.000 1.232 106 V CA -0.823 61.408 62.300 -0.114 0.000 1.043 106 V CB 1.236 32.974 31.823 -0.141 0.000 1.068 106 V HN 0.751 nan 8.190 nan 0.000 0.439 107 G N -0.043 108.843 108.800 0.144 0.000 2.544 107 G HA2 0.254 4.208 3.960 -0.010 0.000 0.242 107 G HA3 0.254 4.208 3.960 -0.010 0.000 0.242 107 G C -0.016 174.926 174.900 0.069 0.000 1.247 107 G CA 0.501 45.678 45.100 0.129 0.000 0.840 107 G HN 1.396 nan 8.290 nan 0.000 0.578 108 Y N 0.161 120.437 120.300 -0.040 0.000 2.242 108 Y HA -0.154 4.391 4.550 -0.009 0.000 0.291 108 Y C 2.154 177.995 175.900 -0.100 0.000 1.137 108 Y CA 2.119 60.171 58.100 -0.079 0.000 1.181 108 Y CB -0.088 38.344 38.460 -0.046 0.000 0.989 108 Y HN 0.526 nan 8.280 nan 0.000 0.527 109 D N 0.311 120.658 120.400 -0.089 0.000 2.177 109 D HA -0.196 4.438 4.640 -0.010 0.000 0.189 109 D C 0.171 176.241 176.300 -0.384 0.000 1.002 109 D CA 1.827 55.680 54.000 -0.244 0.000 0.845 109 D CB -0.082 40.697 40.800 -0.035 0.000 0.960 109 D HN 0.354 nan 8.370 nan 0.000 0.447 110 E N 0.081 120.095 120.200 -0.309 0.000 2.437 110 E HA 0.300 4.644 4.350 -0.010 0.000 0.238 110 E C -0.635 175.527 176.600 -0.729 0.000 0.969 110 E CA -0.359 55.746 56.400 -0.492 0.000 0.759 110 E CB 1.104 30.794 29.700 -0.016 0.000 1.283 110 E HN 0.154 nan 8.360 nan 0.000 0.416 111 I N 3.515 123.362 120.570 -1.206 0.000 2.619 111 I HA 0.592 4.756 4.170 -0.010 0.000 0.292 111 I C -1.681 173.726 176.117 -1.183 0.000 1.100 111 I CA -0.747 60.027 61.300 -0.877 0.000 1.043 111 I CB 0.981 38.777 38.000 -0.340 0.000 1.239 111 I HN 0.155 nan 8.210 nan 0.000 0.420 112 F N 3.890 123.828 119.950 -0.019 0.000 2.715 112 F HA 0.522 5.043 4.527 -0.010 0.000 0.318 112 F C 1.151 176.910 175.800 -0.069 0.000 1.141 112 F CA -1.064 56.913 58.000 -0.037 0.000 0.950 112 F CB 0.870 39.838 39.000 -0.053 0.000 1.374 112 F HN 0.390 nan 8.300 nan 0.000 0.477 113 G N -0.428 108.407 108.800 0.058 0.000 2.916 113 G HA2 -0.039 3.915 3.960 -0.010 0.000 0.205 113 G HA3 -0.039 3.915 3.960 -0.010 0.000 0.205 113 G C 1.253 176.074 174.900 -0.131 0.000 1.163 113 G CA 0.675 45.623 45.100 -0.253 0.000 0.821 113 G HN 0.710 nan 8.290 nan 0.000 0.515 114 R N -0.547 119.989 120.500 0.060 0.000 2.046 114 R HA 0.297 4.631 4.340 -0.010 0.000 0.223 114 R C 2.037 178.400 176.300 0.106 0.000 1.179 114 R CA 0.792 56.921 56.100 0.048 0.000 0.952 114 R CB -0.320 29.975 30.300 -0.009 0.000 0.843 114 R HN 0.020 nan 8.270 nan 0.000 0.439 115 K N 0.179 120.685 120.400 0.176 0.000 2.063 115 K HA 0.200 4.513 4.320 -0.010 0.000 0.204 115 K C -0.470 176.207 176.600 0.129 0.000 1.039 115 K CA 1.149 57.547 56.287 0.185 0.000 0.957 115 K CB 0.401 33.010 32.500 0.182 0.000 0.764 115 K HN 0.262 nan 8.250 nan 0.000 0.447 116 D N -0.842 119.586 120.400 0.047 0.000 2.966 116 D HA 0.085 4.719 4.640 -0.010 0.000 0.222 116 D C -0.973 175.383 176.300 0.094 0.000 1.292 116 D CA -0.391 53.563 54.000 -0.076 0.000 0.907 116 D CB 1.184 41.775 40.800 -0.349 0.000 1.621 116 D HN 0.225 nan 8.370 nan 0.000 0.557 117 Y N 0.232 120.487 120.300 -0.074 0.000 2.833 117 Y HA 0.591 5.136 4.550 -0.007 0.000 0.339 117 Y C -0.288 175.553 175.900 -0.098 0.000 1.032 117 Y CA -0.630 57.433 58.100 -0.063 0.000 1.450 117 Y CB 0.353 38.808 38.460 -0.009 0.000 1.296 117 Y HN 0.107 nan 8.280 nan 0.000 0.535 118 I N 2.326 122.856 120.570 -0.065 0.000 2.499 118 I HA 0.238 4.402 4.170 -0.010 0.000 0.288 118 I C -0.294 175.761 176.117 -0.104 0.000 1.048 118 I CA -0.890 60.312 61.300 -0.164 0.000 1.062 118 I CB 2.527 40.379 38.000 -0.248 0.000 1.238 118 I HN 0.395 nan 8.210 nan 0.000 0.426 119 S N 6.098 121.751 115.700 -0.079 0.000 2.585 119 S HA 0.432 4.896 4.470 -0.010 0.000 0.277 119 S C 1.268 175.856 174.600 -0.020 0.000 1.241 119 S CA -0.824 57.367 58.200 -0.015 0.000 1.041 119 S CB 1.298 64.523 63.200 0.043 0.000 0.987 119 S HN 0.610 nan 8.310 nan 0.000 0.512 120 I N -0.743 119.846 120.570 0.031 0.000 2.315 120 I HA -0.028 4.136 4.170 -0.010 0.000 0.248 120 I C 0.404 176.531 176.117 0.016 0.000 1.117 120 I CA 1.093 62.420 61.300 0.046 0.000 1.404 120 I CB -0.835 37.233 38.000 0.114 0.000 1.071 120 I HN 0.429 nan 8.210 nan 0.000 0.419 121 D N 2.562 122.964 120.400 0.004 0.000 2.490 121 D HA 0.037 4.671 4.640 -0.010 0.000 0.255 121 D C 0.572 176.843 176.300 -0.049 0.000 1.248 121 D CA 0.237 54.221 54.000 -0.026 0.000 0.887 121 D CB -0.192 40.578 40.800 -0.051 0.000 0.978 121 D HN 0.472 nan 8.370 nan 0.000 0.491 122 S N -1.637 114.031 115.700 -0.054 0.000 2.537 122 S HA 0.494 4.958 4.470 -0.010 0.000 0.301 122 S C -1.968 172.583 174.600 -0.081 0.000 1.092 122 S CA -1.537 56.613 58.200 -0.083 0.000 1.048 122 S CB 2.873 66.001 63.200 -0.121 0.000 1.053 122 S HN -0.294 nan 8.310 nan 0.000 0.501 123 P HA -0.210 nan 4.420 nan 0.000 0.214 123 P C 1.691 178.947 177.300 -0.073 0.000 1.172 123 P CA 1.279 64.343 63.100 -0.061 0.000 0.925 123 P CB -0.072 31.596 31.700 -0.053 0.000 0.793 124 M N -0.290 119.225 119.600 -0.142 0.000 2.144 124 M HA -0.135 4.339 4.480 -0.010 0.000 0.260 124 M C 1.872 178.097 176.300 -0.125 0.000 1.067 124 M CA 1.915 57.103 55.300 -0.187 0.000 1.095 124 M CB -1.678 30.653 32.600 -0.447 0.000 1.365 124 M HN -0.116 nan 8.290 nan 0.000 0.406 125 A N 0.024 122.767 122.820 -0.128 0.000 1.972 125 A HA -0.135 4.178 4.320 -0.010 0.000 0.219 125 A C 2.166 179.752 177.584 0.003 0.000 1.169 125 A CA 1.340 53.351 52.037 -0.043 0.000 0.635 125 A CB -0.487 18.487 19.000 -0.044 0.000 0.810 125 A HN 0.498 nan 8.150 nan 0.000 0.446 126 R N -0.309 120.184 120.500 -0.010 0.000 2.055 126 R HA 0.020 4.354 4.340 -0.010 0.000 0.228 126 R C 2.539 178.851 176.300 0.020 0.000 1.143 126 R CA 1.447 57.553 56.100 0.009 0.000 0.945 126 R CB -1.353 28.946 30.300 -0.002 0.000 0.841 126 R HN 0.479 nan 8.270 nan 0.000 0.429 127 A N 1.366 124.197 122.820 0.018 0.000 1.865 127 A HA -0.145 4.169 4.320 -0.010 0.000 0.217 127 A C 2.259 179.870 177.584 0.044 0.000 1.191 127 A CA 1.342 53.399 52.037 0.035 0.000 0.623 127 A CB -0.764 18.266 19.000 0.051 0.000 0.826 127 A HN 0.239 nan 8.150 nan 0.000 0.444 128 L N -0.851 120.404 121.223 0.054 0.000 2.465 128 L HA -0.037 4.297 4.340 -0.010 0.000 0.224 128 L C 2.033 178.927 176.870 0.041 0.000 1.145 128 L CA 0.407 55.289 54.840 0.070 0.000 0.834 128 L CB -0.285 41.853 42.059 0.133 0.000 0.944 128 L HN 0.408 nan 8.230 nan 0.000 0.451 129 L N 0.325 121.572 121.223 0.039 0.000 2.013 129 L HA -0.286 4.048 4.340 -0.010 0.000 0.239 129 L C 0.802 177.654 176.870 -0.030 0.000 1.100 129 L CA 2.004 56.869 54.840 0.041 0.000 0.826 129 L CB -0.288 41.806 42.059 0.059 0.000 0.921 129 L HN 0.178 nan 8.230 nan 0.000 0.445 130 K N 0.083 120.451 120.400 -0.053 0.000 2.562 130 K HA 0.390 4.704 4.320 -0.010 0.000 0.206 130 K C -1.097 175.434 176.600 -0.114 0.000 1.033 130 K CA 0.023 56.207 56.287 -0.172 0.000 1.029 130 K CB 0.802 33.246 32.500 -0.094 0.000 1.393 130 K HN 0.081 nan 8.250 nan 0.000 0.539 131 K N 1.108 121.442 120.400 -0.111 0.000 2.468 131 K HA 0.205 4.519 4.320 -0.010 0.000 0.252 131 K C -0.676 175.897 176.600 -0.045 0.000 0.932 131 K CA -0.860 55.399 56.287 -0.046 0.000 0.794 131 K CB 2.615 35.120 32.500 0.008 0.000 1.241 131 K HN 0.383 nan 8.250 nan 0.000 0.428 132 E N 0.819 121.006 120.200 -0.020 0.000 2.468 132 E HA -0.092 4.252 4.350 -0.010 0.000 0.263 132 E C 1.092 177.699 176.600 0.012 0.000 1.192 132 E CA 0.188 56.584 56.400 -0.008 0.000 1.016 132 E CB 0.665 30.370 29.700 0.008 0.000 0.980 132 E HN 0.423 nan 8.360 nan 0.000 0.467 133 V N -0.123 119.799 119.914 0.013 0.000 3.099 133 V HA -0.003 4.111 4.120 -0.010 0.000 0.269 133 V C 0.917 177.024 176.094 0.023 0.000 1.150 133 V CA 1.517 63.828 62.300 0.018 0.000 1.165 133 V CB -0.705 31.127 31.823 0.014 0.000 0.756 133 V HN 0.605 nan 8.190 nan 0.000 0.527 134 G N -0.397 108.424 108.800 0.035 0.000 4.973 134 G HA2 0.341 4.295 3.960 -0.010 0.000 0.211 134 G HA3 0.341 4.295 3.960 -0.010 0.000 0.211 134 G C -0.815 174.151 174.900 0.111 0.000 0.784 134 G CA -0.412 44.712 45.100 0.040 0.000 0.657 134 G HN 0.310 nan 8.290 nan 0.000 0.480 135 D N 0.494 120.987 120.400 0.154 0.000 2.387 135 D HA 0.532 5.166 4.640 -0.010 0.000 0.255 135 D C -0.022 176.460 176.300 0.302 0.000 1.081 135 D CA -0.292 53.821 54.000 0.189 0.000 0.994 135 D CB 1.980 42.844 40.800 0.106 0.000 1.127 135 D HN 0.032 nan 8.370 nan 0.000 0.513 136 L N 0.956 122.296 121.223 0.195 0.000 2.287 136 L HA 0.511 4.845 4.340 -0.010 0.000 0.280 136 L C 0.374 177.233 176.870 -0.017 0.000 1.055 136 L CA -0.653 54.174 54.840 -0.021 0.000 0.863 136 L CB 0.517 42.499 42.059 -0.129 0.000 1.245 136 L HN 0.236 nan 8.230 nan 0.000 0.432 137 A N 3.088 125.929 122.820 0.035 0.000 2.304 137 A HA 0.841 5.155 4.320 -0.010 0.000 0.301 137 A C -0.111 177.511 177.584 0.063 0.000 1.132 137 A CA -0.460 51.620 52.037 0.071 0.000 0.819 137 A CB 0.896 19.975 19.000 0.132 0.000 1.094 137 A HN 0.379 nan 8.150 nan 0.000 0.492 138 V N 1.687 121.630 119.914 0.050 0.000 2.715 138 V HA 0.711 4.825 4.120 -0.010 0.000 0.310 138 V C -0.183 175.951 176.094 0.066 0.000 1.054 138 V CA -0.416 61.903 62.300 0.032 0.000 0.928 138 V CB 1.502 33.321 31.823 -0.006 0.000 1.007 138 V HN 1.303 nan 8.190 nan 0.000 0.437 139 V N 1.759 121.714 119.914 0.067 0.000 2.777 139 V HA 0.821 4.935 4.120 -0.010 0.000 0.306 139 V C -1.179 174.935 176.094 0.033 0.000 1.112 139 V CA -0.637 61.707 62.300 0.074 0.000 0.917 139 V CB 1.931 33.850 31.823 0.161 0.000 1.018 139 V HN 1.105 nan 8.190 nan 0.000 0.426 140 N N 2.220 120.929 118.700 0.015 0.000 2.265 140 N HA 0.899 5.633 4.740 -0.010 0.000 0.300 140 N C -0.611 174.898 175.510 -0.003 0.000 1.148 140 N CA 0.003 53.053 53.050 -0.001 0.000 0.772 140 N CB 2.512 40.994 38.487 -0.009 0.000 1.434 140 N HN 1.168 nan 8.380 nan 0.000 0.481 141 T N -1.180 113.369 114.554 -0.008 0.000 2.749 141 T HA 0.432 4.776 4.350 -0.010 0.000 0.310 141 T C -2.256 172.435 174.700 -0.014 0.000 1.496 141 T CA -0.952 61.141 62.100 -0.011 0.000 1.006 141 T CB 0.627 69.490 68.868 -0.008 0.000 1.457 141 T HN 0.277 nan 8.240 nan 0.000 0.497 142 P HA -0.200 nan 4.420 nan 0.000 0.222 142 P C 1.249 178.539 177.300 -0.016 0.000 0.821 142 P CA 2.872 65.963 63.100 -0.015 0.000 1.062 142 P CB -0.253 31.438 31.700 -0.014 0.000 0.720 143 A N -1.559 121.252 122.820 -0.015 0.000 2.238 143 A HA 0.315 4.629 4.320 -0.010 0.000 0.210 143 A C 1.332 178.903 177.584 -0.020 0.000 1.179 143 A CA 0.605 52.631 52.037 -0.017 0.000 0.827 143 A CB -0.857 18.134 19.000 -0.016 0.000 0.856 143 A HN 0.324 nan 8.150 nan 0.000 0.488 144 G N 1.429 110.220 108.800 -0.016 0.000 2.394 144 G HA2 0.448 4.402 3.960 -0.010 0.000 0.298 144 G HA3 0.448 4.402 3.960 -0.010 0.000 0.298 144 G C -0.286 174.600 174.900 -0.024 0.000 1.087 144 G CA -0.241 44.850 45.100 -0.015 0.000 1.035 144 G HN 0.618 nan 8.290 nan 0.000 0.420 145 E N 1.581 121.754 120.200 -0.046 0.000 2.158 145 E HA 0.732 5.075 4.350 -0.010 0.000 0.271 145 E C -0.525 176.009 176.600 -0.109 0.000 0.911 145 E CA -1.075 55.287 56.400 -0.063 0.000 0.767 145 E CB 2.057 31.718 29.700 -0.066 0.000 1.120 145 E HN 0.476 nan 8.360 nan 0.000 0.405 146 A N 2.520 125.269 122.820 -0.118 0.000 2.547 146 A HA 0.601 4.915 4.320 -0.010 0.000 0.297 146 A C -0.991 176.446 177.584 -0.244 0.000 1.056 146 A CA -0.714 51.172 52.037 -0.251 0.000 0.688 146 A CB 1.922 20.779 19.000 -0.238 0.000 1.282 146 A HN 0.781 nan 8.150 nan 0.000 0.400 147 S N 1.285 116.723 115.700 -0.436 0.000 2.502 147 S HA 0.852 5.316 4.470 -0.010 0.000 0.304 147 S C -1.092 173.214 174.600 -0.490 0.000 1.097 147 S CA -0.538 57.453 58.200 -0.348 0.000 1.045 147 S CB 1.010 64.017 63.200 -0.322 0.000 1.019 147 S HN 0.736 nan 8.310 nan 0.000 0.481 148 W N 1.665 122.890 121.300 -0.126 0.000 3.033 148 W HA 0.448 5.103 4.660 -0.009 0.000 0.336 148 W C -1.643 174.832 176.519 -0.072 0.000 1.173 148 W CA -1.303 56.007 57.345 -0.058 0.000 1.185 148 W CB 1.991 31.468 29.460 0.028 0.000 1.425 148 W HN 0.767 nan 8.180 nan 0.000 0.536 149 Y N 1.526 122.034 120.300 0.347 0.000 2.328 149 Y HA 0.302 4.845 4.550 -0.011 0.000 0.337 149 Y C 0.582 176.578 175.900 0.160 0.000 0.966 149 Y CA -0.936 57.279 58.100 0.192 0.000 1.136 149 Y CB 1.623 40.163 38.460 0.133 0.000 1.170 149 Y HN -0.161 nan 8.280 nan 0.000 0.470 150 V N 5.547 125.652 119.914 0.318 0.000 2.485 150 V HA -0.066 4.048 4.120 -0.010 0.000 0.287 150 V C 0.227 176.386 176.094 0.108 0.000 1.022 150 V CA 0.224 62.622 62.300 0.163 0.000 1.067 150 V CB 0.322 32.215 31.823 0.117 0.000 0.967 150 V HN 0.849 nan 8.190 nan 0.000 0.479 151 N N 2.976 121.712 118.700 0.060 0.000 2.433 151 N HA 0.354 5.088 4.740 -0.010 0.000 0.213 151 N C 0.287 175.802 175.510 0.008 0.000 1.032 151 N CA 0.919 53.986 53.050 0.028 0.000 1.047 151 N CB 0.206 38.707 38.487 0.024 0.000 1.293 151 N HN 0.736 nan 8.380 nan 0.000 0.524 152 A N 0.385 123.202 122.820 -0.006 0.000 2.414 152 A HA 0.626 4.940 4.320 -0.010 0.000 0.306 152 A C -1.118 176.471 177.584 0.008 0.000 1.054 152 A CA -0.559 51.480 52.037 0.004 0.000 0.724 152 A CB 1.234 20.235 19.000 0.002 0.000 1.267 152 A HN 0.310 nan 8.150 nan 0.000 0.418 153 I N 1.307 121.906 120.570 0.049 0.000 2.330 153 I HA 0.572 4.736 4.170 -0.010 0.000 0.289 153 I C -1.050 175.168 176.117 0.167 0.000 1.001 153 I CA -0.305 61.059 61.300 0.106 0.000 1.193 153 I CB 1.022 39.117 38.000 0.157 0.000 1.345 153 I HN 0.722 nan 8.210 nan 0.000 0.461 154 E N 6.696 127.004 120.200 0.180 0.000 2.185 154 E HA 0.340 4.684 4.350 -0.010 0.000 0.261 154 E C -1.762 175.013 176.600 0.291 0.000 0.879 154 E CA -0.336 56.177 56.400 0.190 0.000 0.756 154 E CB 1.609 31.341 29.700 0.054 0.000 1.152 154 E HN 0.430 nan 8.360 nan 0.000 0.416 155 Y N 2.133 122.523 120.300 0.150 0.000 2.369 155 Y HA 0.559 5.103 4.550 -0.010 0.000 0.337 155 Y C -0.154 175.823 175.900 0.129 0.000 0.961 155 Y CA -0.554 57.663 58.100 0.196 0.000 1.186 155 Y CB 1.135 39.712 38.460 0.196 0.000 1.139 155 Y HN 0.344 nan 8.280 nan 0.000 0.494 156 V N 0.000 120.058 119.914 0.241 0.000 2.409 156 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 156 V CA 0.000 62.377 62.300 0.128 0.000 1.235 156 V CB 0.000 31.825 31.823 0.004 0.000 1.184 156 V HN 0.000 nan 8.190 nan 0.000 0.556