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 2qbd_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA 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 0.000 176.299 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 3 R N 0.108 120.607 120.500 -0.001 0.000 2.977 3 R HA 0.272 4.612 4.340 0.000 0.000 0.161 3 R C -0.228 176.072 176.300 -0.001 0.000 0.805 3 R CA -0.114 55.985 56.100 -0.001 0.000 1.044 3 R CB 0.256 30.556 30.300 -0.001 0.000 1.433 3 R HN -0.106 nan 8.270 nan 0.000 0.570 4 R N 1.676 122.176 120.500 -0.001 0.000 2.538 4 R HA -0.003 4.337 4.340 0.000 0.000 0.273 4 R C -1.075 175.224 176.300 -0.001 0.000 0.967 4 R CA 1.117 57.217 56.100 -0.001 0.000 1.101 4 R CB 0.349 30.648 30.300 -0.001 0.000 0.908 4 R HN 0.111 nan 8.270 nan 0.000 0.411 5 V N 4.530 124.444 119.914 -0.000 0.000 2.925 5 V HA 0.199 4.319 4.120 0.000 0.000 0.252 5 V C 0.500 176.594 176.094 0.000 0.000 0.913 5 V CA -0.176 62.124 62.300 -0.000 0.000 0.933 5 V CB -0.304 31.520 31.823 0.000 0.000 1.039 5 V HN 0.833 nan 8.190 nan 0.000 0.507 6 I N 0.709 121.279 120.570 -0.000 0.000 3.325 6 I HA 0.935 5.105 4.170 0.000 0.000 0.237 6 I C 1.483 177.600 176.117 0.000 0.000 1.068 6 I CA 0.985 62.285 61.300 0.000 0.000 1.511 6 I CB 0.222 38.222 38.000 0.000 0.000 1.409 6 I HN 0.658 nan 8.210 nan 0.000 0.464 7 G N 0.308 109.108 108.800 0.000 0.000 4.371 7 G HA2 0.241 4.201 3.960 0.000 0.000 0.160 7 G HA3 0.241 4.201 3.960 0.000 0.000 0.160 7 G C -0.826 174.074 174.900 -0.001 0.000 1.271 7 G CA 0.384 45.484 45.100 0.000 0.000 0.982 7 G HN 0.641 nan 8.290 nan 0.000 0.318 8 Q N -0.470 119.330 119.800 -0.000 0.000 2.766 8 Q HA 0.364 4.704 4.340 0.000 0.000 0.240 8 Q C -0.956 175.044 176.000 0.000 0.000 0.993 8 Q CA -0.916 54.886 55.803 -0.001 0.000 1.006 8 Q CB 1.377 30.115 28.738 -0.001 0.000 1.804 8 Q HN 0.392 nan 8.270 nan 0.000 0.464 9 R N 2.355 122.854 120.500 -0.001 0.000 2.457 9 R HA 0.064 4.404 4.340 0.000 0.000 0.335 9 R C -0.504 175.797 176.300 0.002 0.000 1.003 9 R CA 0.048 56.148 56.100 -0.000 0.000 1.003 9 R CB 0.512 30.811 30.300 -0.002 0.000 0.950 9 R HN 0.608 nan 8.270 nan 0.000 0.428 10 K N 4.684 125.086 120.400 0.004 0.000 2.448 10 K HA 0.038 4.358 4.320 0.000 0.000 0.278 10 K C -0.266 176.338 176.600 0.007 0.000 1.009 10 K CA -0.287 56.004 56.287 0.006 0.000 0.995 10 K CB 0.377 32.881 32.500 0.007 0.000 0.917 10 K HN 0.501 nan 8.250 nan 0.000 0.481 11 I N 1.543 122.119 120.570 0.010 0.000 2.863 11 I HA 0.333 4.503 4.170 0.000 0.000 0.311 11 I C -0.719 175.407 176.117 0.016 0.000 1.026 11 I CA -1.057 60.250 61.300 0.011 0.000 1.077 11 I CB 0.768 38.775 38.000 0.011 0.000 1.262 11 I HN 0.351 nan 8.210 nan 0.000 0.461 12 L N 5.122 126.355 121.223 0.016 0.000 2.305 12 L HA 0.501 4.841 4.340 0.000 0.000 0.281 12 L C -1.981 174.908 176.870 0.031 0.000 1.085 12 L CA -1.457 53.396 54.840 0.022 0.000 0.813 12 L CB 0.807 42.878 42.059 0.020 0.000 1.157 12 L HN 0.656 nan 8.230 nan 0.000 0.436 13 P HA -0.037 nan 4.420 nan 0.000 0.271 13 P C -0.762 176.581 177.300 0.073 0.000 1.233 13 P CA -0.355 62.777 63.100 0.053 0.000 0.795 13 P CB 0.566 32.297 31.700 0.052 0.000 0.936 14 D N 0.890 121.352 120.400 0.104 0.000 2.455 14 D HA 0.008 4.648 4.640 0.000 0.000 0.241 14 D C -1.120 175.281 176.300 0.168 0.000 1.138 14 D CA -1.430 52.667 54.000 0.162 0.000 0.877 14 D CB 0.293 41.235 40.800 0.236 0.000 1.187 14 D HN 0.198 nan 8.370 nan 0.000 0.451 15 P HA -0.069 nan 4.420 nan 0.000 0.242 15 P C 0.497 177.829 177.300 0.053 0.000 1.197 15 P CA 0.864 64.037 63.100 0.121 0.000 0.765 15 P CB 0.438 32.222 31.700 0.140 0.000 0.936 16 K N -1.548 118.906 120.400 0.091 0.000 2.362 16 K HA 0.171 4.491 4.320 0.000 0.000 0.203 16 K C 1.163 177.551 176.600 -0.354 0.000 1.198 16 K CA 0.374 56.529 56.287 -0.220 0.000 0.908 16 K CB 0.326 32.556 32.500 -0.450 0.000 1.236 16 K HN -0.094 nan 8.250 nan 0.000 0.487 17 F N 0.177 120.144 119.950 0.028 0.000 2.727 17 F HA 0.341 4.868 4.527 0.000 0.000 0.302 17 F C 0.780 176.596 175.800 0.026 0.000 1.107 17 F CA 0.181 58.194 58.000 0.022 0.000 1.277 17 F CB 1.009 40.029 39.000 0.033 0.000 1.079 17 F HN 0.140 nan 8.300 nan 0.000 0.594 18 G N 2.005 110.933 108.800 0.213 0.000 2.370 18 G HA2 -0.165 3.795 3.960 0.000 0.000 0.295 18 G HA3 -0.165 3.795 3.960 0.000 0.000 0.295 18 G C -0.309 174.661 174.900 0.117 0.000 1.045 18 G CA 0.340 45.517 45.100 0.128 0.000 1.199 18 G HN 0.419 nan 8.290 nan 0.000 0.513 19 S N -0.592 115.177 115.700 0.116 0.000 2.605 19 S HA 0.611 5.081 4.470 0.000 0.000 0.308 19 S C 0.889 175.522 174.600 0.055 0.000 1.113 19 S CA -0.402 57.844 58.200 0.075 0.000 1.049 19 S CB 2.308 65.541 63.200 0.056 0.000 1.001 19 S HN 0.407 nan 8.310 nan 0.000 0.480 20 E N 1.888 122.117 120.200 0.048 0.000 2.035 20 E HA -0.249 4.101 4.350 0.000 0.000 0.204 20 E C 2.015 178.643 176.600 0.047 0.000 1.025 20 E CA 1.957 58.383 56.400 0.042 0.000 0.835 20 E CB -0.622 29.099 29.700 0.035 0.000 0.764 20 E HN 0.826 nan 8.360 nan 0.000 0.457 21 L N -0.293 120.961 121.223 0.052 0.000 2.021 21 L HA -0.229 4.111 4.340 0.000 0.000 0.215 21 L C 2.625 179.545 176.870 0.083 0.000 1.074 21 L CA 1.525 56.410 54.840 0.075 0.000 0.760 21 L CB -0.889 41.222 42.059 0.087 0.000 0.889 21 L HN 0.104 nan 8.230 nan 0.000 0.433 22 L N 0.147 121.379 121.223 0.015 0.000 1.989 22 L HA -0.211 4.129 4.340 0.000 0.000 0.211 22 L C 3.019 179.901 176.870 0.021 0.000 1.071 22 L CA 1.613 56.403 54.840 -0.083 0.000 0.749 22 L CB -0.506 41.471 42.059 -0.137 0.000 0.890 22 L HN 0.489 nan 8.230 nan 0.000 0.431 23 A N 0.145 122.985 122.820 0.034 0.000 1.869 23 A HA -0.350 3.970 4.320 0.000 0.000 0.218 23 A C 2.322 179.920 177.584 0.024 0.000 1.203 23 A CA 2.464 54.520 52.037 0.030 0.000 0.638 23 A CB -0.754 18.268 19.000 0.037 0.000 0.831 23 A HN 0.456 nan 8.150 nan 0.000 0.450 24 K N -1.708 118.720 120.400 0.046 0.000 2.152 24 K HA -0.183 4.138 4.320 0.000 0.000 0.206 24 K C 1.721 178.357 176.600 0.060 0.000 1.048 24 K CA 1.664 57.976 56.287 0.041 0.000 0.933 24 K CB -0.326 32.203 32.500 0.049 0.000 0.721 24 K HN 0.462 nan 8.250 nan 0.000 0.447 25 F N 0.901 120.825 119.950 -0.043 0.000 2.186 25 F HA -0.135 4.392 4.527 0.000 0.000 0.299 25 F C 1.644 177.395 175.800 -0.080 0.000 1.090 25 F CA 1.320 59.299 58.000 -0.035 0.000 1.307 25 F CB -0.263 38.707 39.000 -0.049 0.000 1.019 25 F HN -0.074 nan 8.300 nan 0.000 0.489 26 V N -1.064 118.723 119.914 -0.211 0.000 3.444 26 V HA -0.076 4.044 4.120 0.000 0.000 0.271 26 V C 1.421 177.368 176.094 -0.245 0.000 1.188 26 V CA 1.865 63.971 62.300 -0.322 0.000 1.168 26 V CB -1.152 30.537 31.823 -0.223 0.000 0.810 26 V HN 0.482 nan 8.190 nan 0.000 0.500 27 N N 0.449 119.041 118.700 -0.180 0.000 2.428 27 N HA 0.112 4.852 4.740 0.000 0.000 0.181 27 N C 1.703 177.131 175.510 -0.137 0.000 1.028 27 N CA 1.081 54.058 53.050 -0.123 0.000 0.877 27 N CB 0.027 38.474 38.487 -0.066 0.000 1.064 27 N HN 0.382 nan 8.380 nan 0.000 0.434 28 I N 2.011 122.491 120.570 -0.149 0.000 2.248 28 I HA -0.229 3.941 4.170 0.000 0.000 0.248 28 I C 2.305 178.326 176.117 -0.161 0.000 1.107 28 I CA 1.158 62.383 61.300 -0.126 0.000 1.373 28 I CB -1.264 36.679 38.000 -0.096 0.000 1.055 28 I HN 0.207 nan 8.210 nan 0.000 0.418 29 L N 0.005 121.066 121.223 -0.269 0.000 2.240 29 L HA 0.034 4.374 4.340 0.000 0.000 0.211 29 L C 1.604 178.377 176.870 -0.161 0.000 1.106 29 L CA 0.277 54.971 54.840 -0.244 0.000 0.793 29 L CB 0.118 41.949 42.059 -0.380 0.000 0.927 29 L HN 0.162 nan 8.230 nan 0.000 0.446 30 M N 0.761 120.270 119.600 -0.153 0.000 2.260 30 M HA 0.105 4.585 4.480 0.000 0.000 0.348 30 M C -0.729 175.527 176.300 -0.073 0.000 1.342 30 M CA 0.445 55.683 55.300 -0.104 0.000 1.040 30 M CB 0.737 33.282 32.600 -0.091 0.000 1.810 30 M HN 0.003 nan 8.290 nan 0.000 0.453 31 V N 5.100 124.980 119.914 -0.056 0.000 2.914 31 V HA 0.353 4.473 4.120 0.000 0.000 0.314 31 V C -0.534 175.542 176.094 -0.031 0.000 1.084 31 V CA -0.240 62.036 62.300 -0.040 0.000 0.963 31 V CB 1.978 33.779 31.823 -0.035 0.000 1.025 31 V HN 1.036 nan 8.190 nan 0.000 0.432 32 D N 3.733 124.119 120.400 -0.024 0.000 2.782 32 D HA -0.179 4.461 4.640 0.000 0.000 0.231 32 D C 0.969 177.258 176.300 -0.019 0.000 1.163 32 D CA 1.838 55.827 54.000 -0.018 0.000 0.680 32 D CB -1.329 39.461 40.800 -0.015 0.000 1.062 32 D HN 1.703 nan 8.370 nan 0.000 0.425 33 G N 0.107 108.893 108.800 -0.023 0.000 2.338 33 G HA2 -0.371 3.589 3.960 0.000 0.000 0.296 33 G HA3 -0.371 3.589 3.960 0.000 0.000 0.296 33 G C 0.157 175.045 174.900 -0.021 0.000 1.040 33 G CA 0.574 45.661 45.100 -0.022 0.000 1.004 33 G HN 0.491 nan 8.290 nan 0.000 0.509 34 K N -0.247 120.138 120.400 -0.026 0.000 2.724 34 K HA 0.280 4.600 4.320 0.000 0.000 0.198 34 K C 1.319 177.902 176.600 -0.029 0.000 1.099 34 K CA -0.528 55.746 56.287 -0.023 0.000 1.025 34 K CB 0.986 33.474 32.500 -0.021 0.000 1.509 34 K HN 0.239 nan 8.250 nan 0.000 0.564 35 K N 1.077 121.460 120.400 -0.028 0.000 2.281 35 K HA -0.181 4.139 4.320 0.000 0.000 0.203 35 K C 1.648 178.233 176.600 -0.025 0.000 1.046 35 K CA 1.834 58.101 56.287 -0.033 0.000 0.938 35 K CB 0.175 32.661 32.500 -0.023 0.000 0.737 35 K HN 0.434 nan 8.250 nan 0.000 0.458 36 S N -0.369 115.323 115.700 -0.012 0.000 2.336 36 S HA -0.135 4.335 4.470 0.000 0.000 0.214 36 S C 1.980 176.578 174.600 -0.003 0.000 1.032 36 S CA 1.631 59.831 58.200 0.002 0.000 1.001 36 S CB -0.991 62.212 63.200 0.006 0.000 0.953 36 S HN 0.220 nan 8.310 nan 0.000 0.430 37 T N 3.267 117.816 114.554 -0.010 0.000 2.653 37 T HA -0.160 4.190 4.350 0.000 0.000 0.268 37 T C 2.173 176.853 174.700 -0.033 0.000 1.035 37 T CA 1.804 63.896 62.100 -0.013 0.000 1.154 37 T CB -1.167 67.691 68.868 -0.016 0.000 0.862 37 T HN 0.633 nan 8.240 nan 0.000 0.441 38 A N 1.526 124.312 122.820 -0.057 0.000 1.869 38 A HA -0.273 4.047 4.320 0.000 0.000 0.218 38 A C 2.167 179.671 177.584 -0.134 0.000 1.203 38 A CA 2.338 54.313 52.037 -0.102 0.000 0.638 38 A CB -0.974 17.955 19.000 -0.119 0.000 0.831 38 A HN 0.623 nan 8.150 nan 0.000 0.450 39 E N -0.246 119.882 120.200 -0.120 0.000 2.108 39 E HA -0.210 4.140 4.350 0.000 0.000 0.203 39 E C 2.370 178.900 176.600 -0.116 0.000 1.022 39 E CA 1.777 58.075 56.400 -0.170 0.000 0.823 39 E CB -0.228 29.475 29.700 0.004 0.000 0.744 39 E HN 0.653 nan 8.360 nan 0.000 0.456 40 S N 0.498 116.212 115.700 0.023 0.000 2.370 40 S HA -0.185 4.285 4.470 0.000 0.000 0.226 40 S C 2.020 176.647 174.600 0.046 0.000 1.033 40 S CA 1.067 59.320 58.200 0.089 0.000 1.011 40 S CB -0.277 62.960 63.200 0.061 0.000 0.852 40 S HN 0.221 nan 8.310 nan 0.000 0.457 41 I N 1.286 121.843 120.570 -0.022 0.000 2.142 41 I HA -0.165 4.005 4.170 0.000 0.000 0.240 41 I C 2.250 178.342 176.117 -0.042 0.000 1.078 41 I CA 1.021 62.305 61.300 -0.027 0.000 1.343 41 I CB -0.741 37.225 38.000 -0.057 0.000 1.046 41 I HN 0.144 nan 8.210 nan 0.000 0.405 42 V N 0.383 120.203 119.914 -0.157 0.000 2.317 42 V HA -0.322 3.798 4.120 0.000 0.000 0.251 42 V C 2.291 178.323 176.094 -0.103 0.000 1.065 42 V CA 2.102 64.286 62.300 -0.193 0.000 1.049 42 V CB -0.938 30.624 31.823 -0.435 0.000 0.651 42 V HN 0.319 nan 8.190 nan 0.000 0.450 43 Y N -0.250 120.087 120.300 0.061 0.000 2.314 43 Y HA -0.010 4.540 4.550 0.000 0.000 0.294 43 Y C 2.813 178.754 175.900 0.070 0.000 1.119 43 Y CA 0.962 59.110 58.100 0.080 0.000 1.179 43 Y CB -0.982 37.532 38.460 0.090 0.000 1.025 43 Y HN 0.215 nan 8.280 nan 0.000 0.541 44 S N -0.397 115.420 115.700 0.196 0.000 2.500 44 S HA -0.055 4.415 4.470 0.000 0.000 0.239 44 S C 1.855 176.519 174.600 0.107 0.000 0.989 44 S CA 0.966 59.243 58.200 0.129 0.000 0.951 44 S CB -0.249 63.005 63.200 0.089 0.000 0.759 44 S HN 0.429 nan 8.310 nan 0.000 0.523 45 A N 0.198 123.086 122.820 0.113 0.000 1.988 45 A HA 0.391 4.711 4.320 0.000 0.000 0.201 45 A C 1.701 179.354 177.584 0.116 0.000 1.410 45 A CA 0.173 52.273 52.037 0.105 0.000 0.832 45 A CB -0.757 18.308 19.000 0.107 0.000 0.981 45 A HN 0.444 nan 8.150 nan 0.000 0.492 46 L N 0.409 121.710 121.223 0.129 0.000 2.079 46 L HA -0.135 4.205 4.340 0.000 0.000 0.210 46 L C 2.203 179.140 176.870 0.111 0.000 1.081 46 L CA 2.017 56.920 54.840 0.104 0.000 0.752 46 L CB -0.393 41.709 42.059 0.071 0.000 0.896 46 L HN 0.426 nan 8.230 nan 0.000 0.433 47 E N -1.044 119.246 120.200 0.149 0.000 2.072 47 E HA -0.166 4.184 4.350 0.000 0.000 0.191 47 E C 2.009 178.666 176.600 0.095 0.000 0.985 47 E CA 1.692 58.172 56.400 0.134 0.000 0.801 47 E CB -0.053 29.730 29.700 0.137 0.000 0.750 47 E HN 0.478 nan 8.360 nan 0.000 0.452 48 T N 2.014 116.621 114.554 0.087 0.000 2.833 48 T HA -0.106 4.244 4.350 0.000 0.000 0.269 48 T C 1.932 176.669 174.700 0.061 0.000 1.054 48 T CA 0.562 62.703 62.100 0.068 0.000 1.135 48 T CB -0.138 68.769 68.868 0.065 0.000 0.869 48 T HN 0.134 nan 8.240 nan 0.000 0.466 49 L N 0.736 122.000 121.223 0.068 0.000 1.976 49 L HA -0.091 4.249 4.340 0.000 0.000 0.209 49 L C 2.776 179.676 176.870 0.050 0.000 1.071 49 L CA 1.642 56.518 54.840 0.059 0.000 0.746 49 L CB -0.570 41.531 42.059 0.069 0.000 0.890 49 L HN 0.268 nan 8.230 nan 0.000 0.432 50 A N -1.126 121.727 122.820 0.055 0.000 2.019 50 A HA -0.259 4.061 4.320 0.000 0.000 0.219 50 A C 2.170 179.782 177.584 0.047 0.000 1.164 50 A CA 1.505 53.572 52.037 0.050 0.000 0.644 50 A CB -0.645 18.393 19.000 0.062 0.000 0.805 50 A HN 0.624 nan 8.150 nan 0.000 0.449 51 Q N -0.095 119.735 119.800 0.050 0.000 2.297 51 Q HA -0.185 4.155 4.340 0.000 0.000 0.208 51 Q C 1.864 177.884 176.000 0.034 0.000 0.981 51 Q CA 1.708 57.537 55.803 0.043 0.000 0.876 51 Q CB 0.026 28.791 28.738 0.045 0.000 0.921 51 Q HN 0.813 nan 8.270 nan 0.000 0.446 52 R N -1.021 119.499 120.500 0.033 0.000 2.098 52 R HA 0.072 4.412 4.340 0.000 0.000 0.203 52 R C 2.542 178.856 176.300 0.024 0.000 1.166 52 R CA 0.884 57.001 56.100 0.027 0.000 1.090 52 R CB -0.557 29.759 30.300 0.026 0.000 0.992 52 R HN 0.195 nan 8.270 nan 0.000 0.477 53 S N 0.471 116.186 115.700 0.025 0.000 2.420 53 S HA -0.102 4.368 4.470 0.000 0.000 0.237 53 S C 1.800 176.412 174.600 0.020 0.000 1.023 53 S CA 1.214 59.426 58.200 0.020 0.000 0.991 53 S CB -0.641 62.571 63.200 0.020 0.000 0.792 53 S HN 0.647 nan 8.310 nan 0.000 0.488 54 G N 1.433 110.248 108.800 0.026 0.000 2.184 54 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 54 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 54 G C 0.002 174.919 174.900 0.028 0.000 0.975 54 G CA 0.664 45.779 45.100 0.026 0.000 0.642 54 G HN 0.848 nan 8.290 nan 0.000 0.536 55 K N 0.129 120.546 120.400 0.028 0.000 2.211 55 K HA 0.715 5.035 4.320 0.000 0.000 0.237 55 K C 0.411 177.034 176.600 0.038 0.000 1.002 55 K CA -0.186 56.118 56.287 0.029 0.000 0.885 55 K CB 1.249 33.761 32.500 0.020 0.000 1.136 55 K HN 0.319 nan 8.250 nan 0.000 0.448 56 S N 0.268 115.993 115.700 0.041 0.000 2.558 56 S HA -0.067 4.403 4.470 0.000 0.000 0.288 56 S C 0.940 175.552 174.600 0.020 0.000 1.318 56 S CA 0.064 58.297 58.200 0.054 0.000 1.056 56 S CB 0.423 63.658 63.200 0.059 0.000 0.853 56 S HN 0.658 nan 8.310 nan 0.000 0.505 57 E N 2.881 123.078 120.200 -0.004 0.000 2.147 57 E HA -0.176 4.174 4.350 0.000 0.000 0.199 57 E C 1.594 178.112 176.600 -0.136 0.000 1.005 57 E CA 1.986 58.318 56.400 -0.114 0.000 0.810 57 E CB -0.217 29.278 29.700 -0.340 0.000 0.736 57 E HN 0.759 nan 8.360 nan 0.000 0.460 58 L N -0.130 121.005 121.223 -0.145 0.000 2.068 58 L HA -0.042 4.298 4.340 0.000 0.000 0.204 58 L C 2.174 179.063 176.870 0.031 0.000 1.076 58 L CA 1.017 55.822 54.840 -0.058 0.000 0.753 58 L CB -0.406 41.614 42.059 -0.065 0.000 0.910 58 L HN 0.046 nan 8.230 nan 0.000 0.439 59 E N 0.677 120.885 120.200 0.014 0.000 2.204 59 E HA -0.149 4.201 4.350 0.000 0.000 0.194 59 E C 2.241 178.843 176.600 0.003 0.000 0.989 59 E CA 0.997 57.403 56.400 0.010 0.000 0.824 59 E CB -0.043 29.664 29.700 0.012 0.000 0.756 59 E HN 0.506 nan 8.360 nan 0.000 0.477 60 A N 1.194 124.024 122.820 0.016 0.000 1.855 60 A HA -0.129 4.191 4.320 0.000 0.000 0.213 60 A C 1.939 179.529 177.584 0.010 0.000 1.195 60 A CA 0.726 52.771 52.037 0.014 0.000 0.610 60 A CB -0.687 18.330 19.000 0.028 0.000 0.837 60 A HN 0.301 nan 8.150 nan 0.000 0.444 61 F N 0.923 120.798 119.950 -0.125 0.000 2.126 61 F HA -0.160 4.367 4.527 0.000 0.000 0.299 61 F C 2.252 177.954 175.800 -0.162 0.000 1.096 61 F CA 2.129 60.022 58.000 -0.179 0.000 1.255 61 F CB -0.151 38.697 39.000 -0.255 0.000 0.997 61 F HN 0.270 nan 8.300 nan 0.000 0.479 62 E N 0.511 120.636 120.200 -0.125 0.000 2.049 62 E HA -0.208 4.142 4.350 0.000 0.000 0.198 62 E C 2.412 178.871 176.600 -0.234 0.000 1.007 62 E CA 1.892 58.176 56.400 -0.193 0.000 0.809 62 E CB -0.717 28.951 29.700 -0.053 0.000 0.749 62 E HN 0.345 nan 8.360 nan 0.000 0.450 63 V N 1.520 121.343 119.914 -0.150 0.000 2.282 63 V HA -0.339 3.781 4.120 0.000 0.000 0.249 63 V C 2.589 178.584 176.094 -0.165 0.000 1.057 63 V CA 2.104 64.331 62.300 -0.121 0.000 1.032 63 V CB -1.078 30.701 31.823 -0.073 0.000 0.645 63 V HN 0.363 nan 8.190 nan 0.000 0.447 64 A N -0.535 122.148 122.820 -0.227 0.000 1.997 64 A HA -0.217 4.103 4.320 0.000 0.000 0.221 64 A C 2.063 179.485 177.584 -0.270 0.000 1.172 64 A CA 2.152 54.044 52.037 -0.241 0.000 0.645 64 A CB -0.489 18.326 19.000 -0.307 0.000 0.813 64 A HN 0.461 nan 8.150 nan 0.000 0.454 65 L N -0.760 120.234 121.223 -0.382 0.000 2.162 65 L HA 0.012 4.352 4.340 0.000 0.000 0.205 65 L C 2.081 178.869 176.870 -0.138 0.000 1.086 65 L CA 1.553 56.219 54.840 -0.291 0.000 0.778 65 L CB -0.883 40.939 42.059 -0.395 0.000 0.928 65 L HN 0.416 nan 8.230 nan 0.000 0.446 66 E N -0.125 119.997 120.200 -0.130 0.000 2.394 66 E HA -0.212 4.138 4.350 0.000 0.000 0.202 66 E C 1.337 177.918 176.600 -0.033 0.000 1.029 66 E CA 1.028 57.387 56.400 -0.069 0.000 0.855 66 E CB -0.068 29.592 29.700 -0.067 0.000 0.770 66 E HN 0.615 nan 8.360 nan 0.000 0.527 67 N N -0.580 118.103 118.700 -0.029 0.000 2.607 67 N HA -0.028 4.712 4.740 0.000 0.000 0.207 67 N C 1.884 177.432 175.510 0.062 0.000 1.040 67 N CA 0.605 53.660 53.050 0.007 0.000 0.947 67 N CB 0.095 38.576 38.487 -0.009 0.000 1.293 67 N HN -0.026 nan 8.380 nan 0.000 0.446 68 V N 2.224 122.177 119.914 0.064 0.000 2.568 68 V HA -0.132 3.988 4.120 0.000 0.000 0.253 68 V C 1.127 177.396 176.094 0.290 0.000 1.072 68 V CA 0.995 63.398 62.300 0.171 0.000 1.084 68 V CB -0.675 31.249 31.823 0.168 0.000 0.676 68 V HN 0.208 nan 8.190 nan 0.000 0.469 69 R N 1.722 122.313 120.500 0.152 0.000 2.446 69 R HA 0.093 4.433 4.340 0.000 0.000 0.314 69 R C -1.793 174.655 176.300 0.246 0.000 1.003 69 R CA -0.822 55.358 56.100 0.134 0.000 1.018 69 R CB 0.321 30.642 30.300 0.034 0.000 0.945 69 R HN 0.385 nan 8.270 nan 0.000 0.419 70 P HA 0.096 nan 4.420 nan 0.000 0.337 70 P C 0.266 177.803 177.300 0.395 0.000 1.340 70 P CA 0.127 63.517 63.100 0.483 0.000 0.764 70 P CB 0.753 32.660 31.700 0.345 0.000 1.718 71 T N -3.656 111.166 114.554 0.447 0.000 3.320 71 T HA 0.148 4.498 4.350 0.000 0.000 0.265 71 T C -0.604 174.205 174.700 0.182 0.000 0.835 71 T CA 0.400 62.628 62.100 0.214 0.000 0.839 71 T CB -0.584 68.349 68.868 0.109 0.000 1.241 71 T HN 0.341 nan 8.240 nan 0.000 0.654 72 V N 1.443 121.520 119.914 0.271 0.000 2.888 72 V HA 0.948 5.068 4.120 0.000 0.000 0.309 72 V C -1.467 174.705 176.094 0.130 0.000 1.114 72 V CA -0.816 61.591 62.300 0.177 0.000 0.940 72 V CB 1.778 33.706 31.823 0.174 0.000 1.021 72 V HN 0.600 nan 8.190 nan 0.000 0.426 73 E N 2.844 123.092 120.200 0.080 0.000 2.413 73 E HA 0.749 5.099 4.350 0.000 0.000 0.277 73 E C -0.943 175.683 176.600 0.043 0.000 0.958 73 E CA -1.104 55.328 56.400 0.053 0.000 0.779 73 E CB 2.568 32.301 29.700 0.056 0.000 1.278 73 E HN 1.349 nan 8.360 nan 0.000 0.456 74 V N -0.408 119.523 119.914 0.029 0.000 2.785 74 V HA 0.595 4.715 4.120 0.000 0.000 0.300 74 V C -0.261 175.840 176.094 0.012 0.000 1.062 74 V CA -0.627 61.682 62.300 0.016 0.000 1.029 74 V CB 1.317 33.138 31.823 -0.003 0.000 1.024 74 V HN 0.640 nan 8.190 nan 0.000 0.477 75 K N 2.790 123.193 120.400 0.005 0.000 2.535 75 K HA 0.383 4.703 4.320 0.000 0.000 0.253 75 K C -0.322 176.276 176.600 -0.003 0.000 0.953 75 K CA -0.076 56.215 56.287 0.005 0.000 0.863 75 K CB 1.564 34.072 32.500 0.013 0.000 1.111 75 K HN 1.009 nan 8.250 nan 0.000 0.431 76 S N 3.015 118.710 115.700 -0.008 0.000 2.552 76 S HA 0.127 4.597 4.470 0.000 0.000 0.289 76 S C -0.083 174.511 174.600 -0.010 0.000 1.304 76 S CA 0.139 58.331 58.200 -0.013 0.000 1.063 76 S CB 0.264 63.456 63.200 -0.013 0.000 0.848 76 S HN 0.482 nan 8.310 nan 0.000 0.499 77 R N 3.290 123.782 120.500 -0.013 0.000 2.576 77 R HA 0.294 4.634 4.340 0.000 0.000 0.283 77 R C -0.865 175.397 176.300 -0.063 0.000 1.493 77 R CA -0.490 55.597 56.100 -0.021 0.000 1.170 77 R CB 0.338 30.641 30.300 0.005 0.000 1.189 77 R HN 0.534 nan 8.270 nan 0.000 0.542 78 R N 2.954 123.417 120.500 -0.062 0.000 2.507 78 R HA 0.111 4.451 4.340 0.000 0.000 0.341 78 R C -0.984 175.248 176.300 -0.114 0.000 0.960 78 R CA 0.321 56.369 56.100 -0.087 0.000 1.032 78 R CB -0.092 30.174 30.300 -0.057 0.000 0.933 78 R HN 0.306 nan 8.270 nan 0.000 0.418 79 V N 2.298 122.095 119.914 -0.194 0.000 2.447 79 V HA 0.293 4.413 4.120 0.000 0.000 0.292 79 V C 0.851 176.813 176.094 -0.219 0.000 1.021 79 V CA -0.467 61.712 62.300 -0.201 0.000 0.850 79 V CB 1.702 33.375 31.823 -0.249 0.000 1.005 79 V HN 0.922 nan 8.190 nan 0.000 0.426 80 G N 3.630 112.352 108.800 -0.129 0.000 2.366 80 G HA2 0.056 4.016 3.960 0.000 0.000 0.299 80 G HA3 0.056 4.016 3.960 0.000 0.000 0.299 80 G C 1.206 176.046 174.900 -0.100 0.000 1.020 80 G CA 0.718 45.759 45.100 -0.100 0.000 1.026 80 G HN 2.368 nan 8.290 nan 0.000 0.512 81 G N -1.906 106.839 108.800 -0.092 0.000 2.175 81 G HA2 -0.099 3.861 3.960 0.000 0.000 0.265 81 G HA3 -0.099 3.861 3.960 0.000 0.000 0.265 81 G C 0.451 175.300 174.900 -0.084 0.000 0.979 81 G CA 0.920 45.978 45.100 -0.070 0.000 0.663 81 G HN 1.839 nan 8.290 nan 0.000 0.533 82 S N 1.118 116.719 115.700 -0.165 0.000 2.474 82 S HA 0.472 4.942 4.470 0.000 0.000 0.320 82 S C 0.505 174.970 174.600 -0.224 0.000 1.067 82 S CA -0.054 58.028 58.200 -0.197 0.000 1.127 82 S CB 1.342 64.316 63.200 -0.378 0.000 0.971 82 S HN 0.388 nan 8.310 nan 0.000 0.472 83 T N 3.878 118.396 114.554 -0.061 0.000 4.280 83 T HA 0.086 4.436 4.350 0.000 0.000 0.245 83 T C 0.183 174.913 174.700 0.049 0.000 1.100 83 T CA 0.073 62.155 62.100 -0.029 0.000 1.137 83 T CB -0.943 67.917 68.868 -0.012 0.000 1.296 83 T HN 0.492 nan 8.240 nan 0.000 0.998 84 Y N 1.488 121.682 120.300 -0.177 0.000 2.457 84 Y HA 0.028 4.578 4.550 0.000 0.000 0.341 84 Y C 1.431 177.145 175.900 -0.310 0.000 1.240 84 Y CA -0.957 56.925 58.100 -0.363 0.000 1.437 84 Y CB 0.620 38.835 38.460 -0.409 0.000 1.328 84 Y HN 0.291 nan 8.280 nan 0.000 0.588 85 Q N 2.349 121.981 119.800 -0.281 0.000 2.490 85 Q HA 0.174 4.514 4.340 0.000 0.000 0.397 85 Q C -0.795 175.104 176.000 -0.168 0.000 0.937 85 Q CA -0.329 55.372 55.803 -0.170 0.000 1.108 85 Q CB 0.546 29.205 28.738 -0.131 0.000 1.336 85 Q HN 0.421 nan 8.270 nan 0.000 0.410 86 V N 4.114 123.946 119.914 -0.136 0.000 2.506 86 V HA -0.006 4.114 4.120 0.000 0.000 0.296 86 V C -1.620 174.481 176.094 0.013 0.000 1.004 86 V CA -0.283 61.999 62.300 -0.031 0.000 1.150 86 V CB -0.526 31.321 31.823 0.040 0.000 0.911 86 V HN 0.278 nan 8.190 nan 0.000 0.476 87 P HA 0.489 nan 4.420 nan 0.000 0.276 87 P C -0.733 176.599 177.300 0.053 0.000 1.244 87 P CA -0.179 62.950 63.100 0.047 0.000 0.801 87 P CB 2.263 34.000 31.700 0.061 0.000 1.006 88 V N 0.362 120.307 119.914 0.052 0.000 3.108 88 V HA 0.195 4.315 4.120 0.000 0.000 0.287 88 V C -1.145 174.980 176.094 0.052 0.000 1.436 88 V CA -0.767 61.562 62.300 0.048 0.000 1.001 88 V CB 2.156 34.002 31.823 0.039 0.000 1.141 88 V HN 0.428 nan 8.190 nan 0.000 0.443 89 E N 2.381 122.610 120.200 0.049 0.000 2.404 89 E HA 0.382 4.732 4.350 0.000 0.000 0.261 89 E C -0.226 176.399 176.600 0.041 0.000 1.074 89 E CA 0.252 56.683 56.400 0.052 0.000 0.917 89 E CB 1.005 30.729 29.700 0.040 0.000 0.965 89 E HN 0.925 nan 8.360 nan 0.000 0.433 90 V N 0.357 120.298 119.914 0.044 0.000 2.407 90 V HA 0.504 4.624 4.120 0.000 0.000 0.278 90 V C 0.093 176.194 176.094 0.012 0.000 1.037 90 V CA -1.207 61.107 62.300 0.023 0.000 0.900 90 V CB 1.231 33.064 31.823 0.017 0.000 0.983 90 V HN 0.436 nan 8.190 nan 0.000 0.459 91 R N 6.358 126.859 120.500 0.002 0.000 2.817 91 R HA 0.192 4.532 4.340 0.000 0.000 0.264 91 R C -1.190 175.106 176.300 -0.007 0.000 1.009 91 R CA -0.780 55.319 56.100 -0.001 0.000 1.133 91 R CB -0.283 30.015 30.300 -0.004 0.000 1.013 91 R HN 0.621 nan 8.270 nan 0.000 0.453 92 P HA -0.196 nan 4.420 nan 0.000 0.211 92 P C 1.095 178.386 177.300 -0.015 0.000 1.179 92 P CA 1.916 65.012 63.100 -0.008 0.000 0.910 92 P CB -0.205 31.494 31.700 -0.003 0.000 0.785 93 V N -1.208 118.698 119.914 -0.012 0.000 2.370 93 V HA -0.234 3.887 4.120 0.000 0.000 0.252 93 V C 2.781 178.857 176.094 -0.029 0.000 1.068 93 V CA 2.060 64.351 62.300 -0.015 0.000 1.061 93 V CB -1.674 30.143 31.823 -0.010 0.000 0.656 93 V HN 0.005 nan 8.190 nan 0.000 0.455 94 R N 0.490 120.968 120.500 -0.037 0.000 2.062 94 R HA -0.048 4.292 4.340 0.000 0.000 0.226 94 R C 2.601 178.844 176.300 -0.096 0.000 1.125 94 R CA 1.597 57.660 56.100 -0.062 0.000 0.966 94 R CB -0.492 29.776 30.300 -0.053 0.000 0.861 94 R HN 0.583 nan 8.270 nan 0.000 0.433 95 R N 0.588 121.044 120.500 -0.075 0.000 2.133 95 R HA -0.209 4.131 4.340 0.000 0.000 0.245 95 R C 1.788 178.015 176.300 -0.120 0.000 1.137 95 R CA 2.560 58.608 56.100 -0.088 0.000 0.947 95 R CB -0.296 29.984 30.300 -0.032 0.000 0.865 95 R HN 0.275 nan 8.270 nan 0.000 0.437 96 N N 0.042 118.695 118.700 -0.079 0.000 2.120 96 N HA -0.136 4.604 4.740 0.000 0.000 0.188 96 N C 1.588 177.047 175.510 -0.085 0.000 1.024 96 N CA 1.505 54.515 53.050 -0.068 0.000 0.852 96 N CB -0.363 38.110 38.487 -0.024 0.000 1.003 96 N HN 0.344 nan 8.380 nan 0.000 0.424 97 A N 1.119 123.883 122.820 -0.093 0.000 1.865 97 A HA -0.133 4.187 4.320 0.000 0.000 0.217 97 A C 2.196 179.653 177.584 -0.212 0.000 1.191 97 A CA 1.215 53.193 52.037 -0.100 0.000 0.623 97 A CB -0.999 17.945 19.000 -0.094 0.000 0.826 97 A HN 0.234 nan 8.150 nan 0.000 0.444 98 L N -0.846 120.148 121.223 -0.381 0.000 2.012 98 L HA -0.263 4.077 4.340 0.000 0.000 0.210 98 L C 3.147 179.491 176.870 -0.878 0.000 1.073 98 L CA 1.265 55.616 54.840 -0.815 0.000 0.748 98 L CB -0.656 40.754 42.059 -1.081 0.000 0.891 98 L HN 0.474 nan 8.230 nan 0.000 0.431 99 A N -0.354 122.184 122.820 -0.471 0.000 1.908 99 A HA -0.267 4.053 4.320 0.000 0.000 0.218 99 A C 2.295 179.883 177.584 0.006 0.000 1.181 99 A CA 2.064 54.028 52.037 -0.122 0.000 0.627 99 A CB -0.511 18.446 19.000 -0.073 0.000 0.818 99 A HN 0.359 nan 8.150 nan 0.000 0.445 100 M N -1.699 117.911 119.600 0.016 0.000 2.099 100 M HA -0.126 4.354 4.480 0.000 0.000 0.262 100 M C 2.453 178.894 176.300 0.236 0.000 1.067 100 M CA 1.757 57.206 55.300 0.247 0.000 1.124 100 M CB -0.263 32.543 32.600 0.343 0.000 1.353 100 M HN 0.442 nan 8.290 nan 0.000 0.410 101 R N -0.273 120.255 120.500 0.047 0.000 2.081 101 R HA -0.185 4.155 4.340 0.000 0.000 0.235 101 R C 2.036 178.436 176.300 0.168 0.000 1.131 101 R CA 1.641 57.763 56.100 0.036 0.000 0.960 101 R CB -0.100 30.146 30.300 -0.090 0.000 0.856 101 R HN 0.413 nan 8.270 nan 0.000 0.436 102 W N 0.901 122.237 121.300 0.059 0.000 2.354 102 W HA -0.101 4.559 4.660 0.000 0.000 0.315 102 W C 2.090 178.644 176.519 0.058 0.000 1.206 102 W CA 0.452 57.820 57.345 0.039 0.000 1.290 102 W CB -1.044 28.425 29.460 0.016 0.000 1.152 102 W HN 0.093 nan 8.180 nan 0.000 0.489 103 I N -0.065 120.706 120.570 0.335 0.000 2.145 103 I HA -0.368 3.802 4.170 0.000 0.000 0.244 103 I C 2.168 178.427 176.117 0.237 0.000 1.075 103 I CA 1.707 63.158 61.300 0.253 0.000 1.332 103 I CB -1.066 37.088 38.000 0.258 0.000 1.033 103 I HN -0.238 nan 8.210 nan 0.000 0.410 104 V N 0.518 120.584 119.914 0.253 0.000 2.223 104 V HA -0.323 3.797 4.120 0.000 0.000 0.244 104 V C 2.454 178.608 176.094 0.101 0.000 1.045 104 V CA 2.297 64.684 62.300 0.144 0.000 1.000 104 V CB -0.797 31.052 31.823 0.043 0.000 0.635 104 V HN 0.468 nan 8.190 nan 0.000 0.445 105 E N 0.184 120.450 120.200 0.110 0.000 2.130 105 E HA -0.272 4.079 4.350 0.000 0.000 0.196 105 E C 2.131 178.777 176.600 0.076 0.000 0.998 105 E CA 1.594 58.047 56.400 0.088 0.000 0.806 105 E CB -0.265 29.506 29.700 0.117 0.000 0.738 105 E HN 0.581 nan 8.360 nan 0.000 0.459 106 A N 0.699 123.575 122.820 0.094 0.000 1.929 106 A HA 0.027 4.347 4.320 0.000 0.000 0.216 106 A C 2.341 179.957 177.584 0.053 0.000 1.176 106 A CA 1.449 53.521 52.037 0.059 0.000 0.628 106 A CB -0.587 18.446 19.000 0.056 0.000 0.816 106 A HN 0.398 nan 8.150 nan 0.000 0.444 107 A N 0.145 123.010 122.820 0.075 0.000 1.930 107 A HA -0.116 4.204 4.320 0.000 0.000 0.217 107 A C 2.139 179.750 177.584 0.046 0.000 1.175 107 A CA 1.293 53.370 52.037 0.067 0.000 0.627 107 A CB -0.425 18.633 19.000 0.096 0.000 0.815 107 A HN 0.548 nan 8.150 nan 0.000 0.443 108 R N -0.799 119.726 120.500 0.041 0.000 2.241 108 R HA -0.013 4.327 4.340 0.000 0.000 0.224 108 R C 1.464 177.776 176.300 0.020 0.000 1.101 108 R CA 1.015 57.130 56.100 0.025 0.000 0.995 108 R CB -0.048 30.263 30.300 0.019 0.000 0.870 108 R HN 0.133 nan 8.270 nan 0.000 0.463 109 K N 0.797 121.211 120.400 0.022 0.000 2.367 109 K HA 0.093 4.413 4.320 0.000 0.000 0.194 109 K C 1.214 177.822 176.600 0.013 0.000 1.027 109 K CA 0.222 56.518 56.287 0.015 0.000 1.075 109 K CB 0.376 32.883 32.500 0.012 0.000 0.845 109 K HN 0.090 nan 8.250 nan 0.000 0.529 110 R N -0.005 120.505 120.500 0.018 0.000 2.377 110 R HA -0.039 4.301 4.340 0.000 0.000 0.207 110 R C 0.997 177.305 176.300 0.013 0.000 1.075 110 R CA 0.630 56.739 56.100 0.016 0.000 1.035 110 R CB -0.380 29.933 30.300 0.023 0.000 0.857 110 R HN 0.181 nan 8.270 nan 0.000 0.475 111 G N 1.973 110.780 108.800 0.012 0.000 2.449 111 G HA2 -0.339 3.621 3.960 0.000 0.000 0.304 111 G HA3 -0.339 3.621 3.960 0.000 0.000 0.304 111 G C -0.290 174.617 174.900 0.011 0.000 0.962 111 G CA 0.995 46.101 45.100 0.010 0.000 0.943 111 G HN 0.355 nan 8.290 nan 0.000 0.514 112 D N -0.727 119.681 120.400 0.014 0.000 1.976 112 D HA 0.295 4.935 4.640 0.000 0.000 0.285 112 D C 2.059 178.367 176.300 0.013 0.000 1.092 112 D CA 0.383 54.392 54.000 0.014 0.000 0.993 112 D CB 0.187 40.999 40.800 0.019 0.000 1.167 112 D HN 0.205 nan 8.370 nan 0.000 0.454 113 K N -0.642 119.766 120.400 0.015 0.000 2.230 113 K HA 0.259 4.579 4.320 0.000 0.000 0.219 113 K C 0.047 176.655 176.600 0.013 0.000 1.033 113 K CA 0.245 56.540 56.287 0.013 0.000 0.937 113 K CB 0.099 32.607 32.500 0.014 0.000 1.018 113 K HN 0.081 nan 8.250 nan 0.000 0.463 114 S N 1.596 117.306 115.700 0.016 0.000 2.449 114 S HA 0.113 4.583 4.470 0.000 0.000 0.310 114 S C 0.512 175.123 174.600 0.019 0.000 1.096 114 S CA -0.420 57.790 58.200 0.016 0.000 1.095 114 S CB 1.792 65.002 63.200 0.017 0.000 1.007 114 S HN 0.262 nan 8.310 nan 0.000 0.474 115 M N 4.705 124.314 119.600 0.014 0.000 2.128 115 M HA -0.254 4.226 4.480 0.000 0.000 0.253 115 M C 1.861 178.174 176.300 0.023 0.000 1.079 115 M CA 2.608 57.917 55.300 0.015 0.000 1.082 115 M CB -1.062 31.540 32.600 0.003 0.000 1.335 115 M HN 0.809 nan 8.290 nan 0.000 0.401 116 A N 0.265 123.098 122.820 0.022 0.000 1.884 116 A HA -0.198 4.122 4.320 0.000 0.000 0.219 116 A C 2.287 179.898 177.584 0.046 0.000 1.197 116 A CA 2.426 54.482 52.037 0.033 0.000 0.637 116 A CB -1.465 17.556 19.000 0.034 0.000 0.827 116 A HN 0.887 nan 8.150 nan 0.000 0.450 117 L N -1.498 119.750 121.223 0.041 0.000 2.131 117 L HA -0.071 4.269 4.340 0.000 0.000 0.206 117 L C 2.407 179.305 176.870 0.047 0.000 1.087 117 L CA 1.509 56.376 54.840 0.044 0.000 0.767 117 L CB -0.422 41.658 42.059 0.035 0.000 0.917 117 L HN 0.285 nan 8.230 nan 0.000 0.441 118 R N 0.281 120.806 120.500 0.041 0.000 2.094 118 R HA -0.209 4.131 4.340 0.000 0.000 0.239 118 R C 2.337 178.673 176.300 0.061 0.000 1.137 118 R CA 1.929 58.055 56.100 0.043 0.000 0.943 118 R CB -1.205 29.116 30.300 0.035 0.000 0.850 118 R HN 0.385 nan 8.270 nan 0.000 0.433 119 L N 1.213 122.480 121.223 0.073 0.000 2.043 119 L HA -0.190 4.150 4.340 0.000 0.000 0.212 119 L C 2.339 179.283 176.870 0.122 0.000 1.075 119 L CA 2.102 57.011 54.840 0.115 0.000 0.752 119 L CB -0.806 41.329 42.059 0.127 0.000 0.891 119 L HN 0.188 nan 8.230 nan 0.000 0.432 120 A N -0.125 122.754 122.820 0.098 0.000 1.865 120 A HA -0.309 4.011 4.320 0.000 0.000 0.217 120 A C 2.056 179.682 177.584 0.070 0.000 1.191 120 A CA 2.322 54.412 52.037 0.088 0.000 0.623 120 A CB -1.202 17.841 19.000 0.072 0.000 0.826 120 A HN 0.740 nan 8.150 nan 0.000 0.444 121 N N -0.645 118.089 118.700 0.057 0.000 2.018 121 N HA -0.251 4.489 4.740 0.000 0.000 0.196 121 N C 1.872 177.407 175.510 0.043 0.000 1.043 121 N CA 1.559 54.635 53.050 0.043 0.000 0.856 121 N CB -0.271 38.238 38.487 0.036 0.000 1.042 121 N HN 0.579 nan 8.380 nan 0.000 0.423 122 E N 1.356 121.587 120.200 0.053 0.000 2.097 122 E HA -0.121 4.229 4.350 0.000 0.000 0.196 122 E C 1.857 178.485 176.600 0.047 0.000 1.000 122 E CA 1.017 57.448 56.400 0.052 0.000 0.804 122 E CB -0.306 29.438 29.700 0.073 0.000 0.740 122 E HN 0.342 nan 8.360 nan 0.000 0.454 123 L N -0.159 121.103 121.223 0.065 0.000 2.131 123 L HA -0.171 4.169 4.340 0.000 0.000 0.210 123 L C 2.354 179.231 176.870 0.011 0.000 1.092 123 L CA 1.270 56.135 54.840 0.042 0.000 0.759 123 L CB -0.261 41.856 42.059 0.097 0.000 0.903 123 L HN 0.131 nan 8.230 nan 0.000 0.435 124 S N -0.455 115.259 115.700 0.023 0.000 2.336 124 S HA -0.136 4.334 4.470 0.000 0.000 0.216 124 S C 1.466 176.068 174.600 0.002 0.000 1.032 124 S CA 1.081 59.289 58.200 0.012 0.000 0.973 124 S CB -0.251 62.962 63.200 0.021 0.000 0.888 124 S HN 0.401 nan 8.310 nan 0.000 0.455 125 D N 2.327 122.731 120.400 0.007 0.000 2.158 125 D HA -0.069 4.571 4.640 0.000 0.000 0.197 125 D C 2.023 178.319 176.300 -0.006 0.000 0.995 125 D CA 1.290 55.291 54.000 0.002 0.000 0.846 125 D CB -0.515 40.289 40.800 0.006 0.000 0.941 125 D HN 0.388 nan 8.370 nan 0.000 0.456 126 A N 0.943 123.758 122.820 -0.009 0.000 1.940 126 A HA -0.053 4.267 4.320 0.000 0.000 0.219 126 A C 2.195 179.760 177.584 -0.033 0.000 1.176 126 A CA 1.867 53.892 52.037 -0.020 0.000 0.631 126 A CB -0.797 18.185 19.000 -0.030 0.000 0.814 126 A HN 0.236 nan 8.150 nan 0.000 0.446 127 A N -0.112 122.685 122.820 -0.039 0.000 2.277 127 A HA 0.028 4.348 4.320 0.000 0.000 0.208 127 A C 1.028 178.596 177.584 -0.028 0.000 1.202 127 A CA 1.450 53.462 52.037 -0.042 0.000 0.762 127 A CB -0.332 18.645 19.000 -0.038 0.000 0.770 127 A HN 0.675 nan 8.150 nan 0.000 0.487 128 E N -1.170 119.018 120.200 -0.020 0.000 3.315 128 E HA 0.052 4.402 4.350 0.000 0.000 0.153 128 E C -0.860 175.732 176.600 -0.012 0.000 0.934 128 E CA -0.538 55.853 56.400 -0.015 0.000 1.426 128 E CB -1.807 27.886 29.700 -0.011 0.000 1.048 128 E HN 0.256 nan 8.360 nan 0.000 0.422 129 N N 1.633 120.326 118.700 -0.012 0.000 2.537 129 N HA -0.183 4.557 4.740 0.000 0.000 0.286 129 N C -0.087 175.416 175.510 -0.011 0.000 1.245 129 N CA 1.031 54.075 53.050 -0.010 0.000 0.704 129 N CB -0.367 38.115 38.487 -0.009 0.000 0.910 129 N HN 0.336 nan 8.380 nan 0.000 0.542 130 K N 0.065 120.458 120.400 -0.012 0.000 2.797 130 K HA 0.307 4.627 4.320 0.000 0.000 0.234 130 K C 1.237 177.830 176.600 -0.013 0.000 1.805 130 K CA 0.690 56.971 56.287 -0.011 0.000 1.052 130 K CB -0.396 32.101 32.500 -0.006 0.000 2.129 130 K HN 0.368 nan 8.250 nan 0.000 0.412 131 G N 1.201 109.996 108.800 -0.007 0.000 2.794 131 G HA2 -0.017 3.944 3.960 0.000 0.000 0.249 131 G HA3 -0.017 3.944 3.960 0.000 0.000 0.249 131 G C 0.848 175.736 174.900 -0.020 0.000 1.236 131 G CA 0.744 45.840 45.100 -0.006 0.000 0.880 131 G HN 0.360 nan 8.290 nan 0.000 0.586 132 T N -0.328 114.212 114.554 -0.023 0.000 2.946 132 T HA -0.048 4.302 4.350 0.000 0.000 0.271 132 T C 2.520 177.174 174.700 -0.076 0.000 1.104 132 T CA 1.457 63.526 62.100 -0.051 0.000 1.114 132 T CB -0.299 68.543 68.868 -0.043 0.000 0.867 132 T HN 0.742 nan 8.240 nan 0.000 0.513 133 A N 2.486 125.289 122.820 -0.029 0.000 1.834 133 A HA -0.082 4.238 4.320 0.000 0.000 0.216 133 A C 2.758 180.302 177.584 -0.065 0.000 1.203 133 A CA 2.325 54.359 52.037 -0.005 0.000 0.621 133 A CB -1.347 17.689 19.000 0.060 0.000 0.841 133 A HN 0.624 nan 8.150 nan 0.000 0.446 134 V N -1.978 117.916 119.914 -0.034 0.000 2.469 134 V HA -0.255 3.865 4.120 0.000 0.000 0.251 134 V C 2.254 178.288 176.094 -0.101 0.000 1.064 134 V CA 2.405 64.683 62.300 -0.038 0.000 1.066 134 V CB -1.007 30.808 31.823 -0.013 0.000 0.667 134 V HN 0.462 nan 8.190 nan 0.000 0.461 135 K N 1.670 122.003 120.400 -0.112 0.000 2.000 135 K HA -0.323 3.997 4.320 0.000 0.000 0.218 135 K C 2.298 178.766 176.600 -0.219 0.000 1.053 135 K CA 2.852 59.061 56.287 -0.130 0.000 0.946 135 K CB -0.569 31.863 32.500 -0.113 0.000 0.723 135 K HN 0.613 nan 8.250 nan 0.000 0.446 136 K N 0.862 121.053 120.400 -0.348 0.000 2.044 136 K HA -0.185 4.135 4.320 0.000 0.000 0.210 136 K C 2.272 178.462 176.600 -0.684 0.000 1.049 136 K CA 1.629 57.578 56.287 -0.564 0.000 0.927 136 K CB -0.304 31.667 32.500 -0.881 0.000 0.713 136 K HN 0.077 nan 8.250 nan 0.000 0.443 137 R N 0.815 120.905 120.500 -0.684 0.000 2.112 137 R HA -0.207 4.133 4.340 0.000 0.000 0.242 137 R C 1.823 177.982 176.300 -0.234 0.000 1.137 137 R CA 2.048 57.882 56.100 -0.443 0.000 0.944 137 R CB -0.516 29.763 30.300 -0.035 0.000 0.857 137 R HN 0.327 nan 8.270 nan 0.000 0.435 138 E N 0.948 121.100 120.200 -0.079 0.000 2.051 138 E HA -0.155 4.195 4.350 0.000 0.000 0.192 138 E C 1.746 178.325 176.600 -0.035 0.000 0.991 138 E CA 1.334 57.767 56.400 0.055 0.000 0.799 138 E CB -0.385 29.326 29.700 0.019 0.000 0.748 138 E HN 0.406 nan 8.360 nan 0.000 0.449 139 D N 0.210 120.532 120.400 -0.130 0.000 2.133 139 D HA -0.159 4.481 4.640 0.000 0.000 0.195 139 D C 2.118 178.339 176.300 -0.131 0.000 0.997 139 D CA 1.183 55.109 54.000 -0.122 0.000 0.840 139 D CB -0.203 40.502 40.800 -0.159 0.000 0.947 139 D HN 0.064 nan 8.370 nan 0.000 0.452 140 V N 1.234 121.006 119.914 -0.237 0.000 2.252 140 V HA -0.287 3.833 4.120 0.000 0.000 0.249 140 V C 2.079 178.071 176.094 -0.171 0.000 1.056 140 V CA 2.061 64.227 62.300 -0.223 0.000 1.022 140 V CB -0.903 30.744 31.823 -0.292 0.000 0.641 140 V HN 0.297 nan 8.190 nan 0.000 0.445 141 H N -0.650 118.433 119.070 0.021 0.000 2.457 141 H HA -0.087 4.469 4.556 0.000 0.000 0.294 141 H C 2.420 177.754 175.328 0.010 0.000 1.064 141 H CA 1.347 57.410 56.048 0.024 0.000 1.330 141 H CB -0.103 29.672 29.762 0.022 0.000 1.395 141 H HN 0.292 nan 8.280 nan 0.000 0.541 142 R N 0.367 120.916 120.500 0.082 0.000 2.092 142 R HA -0.133 4.207 4.340 0.000 0.000 0.231 142 R C 2.043 178.360 176.300 0.028 0.000 1.119 142 R CA 1.198 57.325 56.100 0.045 0.000 0.970 142 R CB -0.050 30.257 30.300 0.013 0.000 0.864 142 R HN 0.212 nan 8.270 nan 0.000 0.440 143 M N 0.818 120.424 119.600 0.010 0.000 2.067 143 M HA 0.030 4.510 4.480 0.000 0.000 0.260 143 M C 0.752 177.070 176.300 0.029 0.000 1.069 143 M CA 1.613 56.918 55.300 0.008 0.000 1.117 143 M CB -0.406 32.189 32.600 -0.007 0.000 1.334 143 M HN 0.173 nan 8.290 nan 0.000 0.407 144 A N -0.494 122.351 122.820 0.043 0.000 2.346 144 A HA 0.306 4.626 4.320 0.000 0.000 0.255 144 A C 1.010 178.635 177.584 0.068 0.000 1.113 144 A CA 0.530 52.605 52.037 0.062 0.000 0.798 144 A CB -0.119 18.932 19.000 0.084 0.000 1.073 144 A HN 0.671 nan 8.150 nan 0.000 0.502 145 E N -2.116 118.124 120.200 0.068 0.000 5.003 145 E HA -0.325 4.025 4.350 0.000 0.000 0.166 145 E C 1.260 177.889 176.600 0.049 0.000 1.244 145 E CA 3.151 59.583 56.400 0.054 0.000 2.281 145 E CB -1.818 27.912 29.700 0.051 0.000 1.825 145 E HN 1.326 nan 8.360 nan 0.000 0.420 146 A N -0.152 122.698 122.820 0.050 0.000 2.168 146 A HA 0.007 4.327 4.320 0.000 0.000 0.215 146 A C 1.376 179.004 177.584 0.073 0.000 1.152 146 A CA 1.367 53.431 52.037 0.046 0.000 0.716 146 A CB -0.264 18.758 19.000 0.036 0.000 0.794 146 A HN 0.457 nan 8.150 nan 0.000 0.465 147 N N -1.481 117.278 118.700 0.098 0.000 2.238 147 N HA 0.049 4.789 4.740 0.000 0.000 0.235 147 N C 0.886 176.523 175.510 0.211 0.000 1.209 147 N CA -0.060 53.106 53.050 0.194 0.000 0.879 147 N CB 0.487 39.042 38.487 0.114 0.000 1.136 147 N HN 0.326 nan 8.380 nan 0.000 0.517 148 K N 2.026 122.488 120.400 0.104 0.000 2.281 148 K HA -0.034 4.286 4.320 0.000 0.000 0.203 148 K C 1.958 178.573 176.600 0.026 0.000 1.046 148 K CA 1.103 57.429 56.287 0.066 0.000 0.938 148 K CB -0.019 32.500 32.500 0.032 0.000 0.737 148 K HN 0.168 nan 8.250 nan 0.000 0.458 149 A N 0.025 122.825 122.820 -0.033 0.000 1.917 149 A HA -0.173 4.147 4.320 0.000 0.000 0.219 149 A C 1.798 179.196 177.584 -0.311 0.000 1.182 149 A CA 1.721 53.619 52.037 -0.231 0.000 0.633 149 A CB -0.771 17.977 19.000 -0.421 0.000 0.819 149 A HN 0.395 nan 8.150 nan 0.000 0.448 150 F N -0.143 119.752 119.950 -0.092 0.000 2.569 150 F HA 0.378 4.905 4.527 0.000 0.000 0.295 150 F C 1.842 177.622 175.800 -0.034 0.000 1.115 150 F CA -0.133 57.814 58.000 -0.089 0.000 1.450 150 F CB -0.587 38.326 39.000 -0.145 0.000 1.107 150 F HN 0.226 nan 8.300 nan 0.000 0.563 151 A N 0.000 122.914 122.820 0.156 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.095 52.037 0.096 0.000 0.836 151 A CB 0.000 19.046 19.000 0.076 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486