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 3ex7_1_B DATA FIRST_RESID 64 DATA SEQUENCE PGPQRSVEGW ILFVTGVHEE ATEEDIHDKF AEYGEIKNIH LNLDRRTGYL DATA SEQUENCE KGYTLVEYET YKEAQAAMEG LNGQDLMGQP ISVDWCFVRG PPKG 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 64 P HA 0.000 nan 4.420 nan 0.000 0.216 64 P C 0.000 177.314 177.300 0.023 0.000 1.155 64 P CA 0.000 63.115 63.100 0.025 0.000 0.800 64 P CB 0.000 31.715 31.700 0.024 0.000 0.726 65 G N 1.916 110.717 108.800 0.001 0.000 2.594 65 G HA2 0.471 4.431 3.960 -0.001 0.000 0.243 65 G HA3 0.471 4.431 3.960 -0.001 0.000 0.243 65 G C -2.331 172.527 174.900 -0.070 0.000 1.229 65 G CA -0.810 44.269 45.100 -0.035 0.000 0.843 65 G HN 0.423 nan 8.290 nan 0.000 0.578 66 P HA 0.020 nan 4.420 nan 0.000 0.265 66 P C -0.611 176.721 177.300 0.054 0.000 1.187 66 P CA 0.161 63.079 63.100 -0.304 0.000 0.766 66 P CB 0.954 31.944 31.700 -1.183 0.000 0.820 67 Q N 2.454 122.314 119.800 0.101 0.000 2.322 67 Q HA 0.285 4.624 4.340 -0.001 0.000 0.265 67 Q C -0.343 175.508 176.000 -0.248 0.000 0.985 67 Q CA -0.669 55.128 55.803 -0.010 0.000 0.849 67 Q CB 0.999 29.753 28.738 0.027 0.000 1.274 67 Q HN 0.271 nan 8.270 nan 0.000 0.449 68 R N 2.769 122.833 120.500 -0.727 0.000 2.438 68 R HA 0.361 4.700 4.340 -0.001 0.000 0.287 68 R C -0.608 175.317 176.300 -0.624 0.000 1.077 68 R CA 0.032 55.382 56.100 -1.250 0.000 1.034 68 R CB 0.617 30.021 30.300 -1.493 0.000 0.993 68 R HN 0.848 nan 8.270 nan 0.000 0.459 69 S N 1.916 117.306 115.700 -0.517 0.000 2.661 69 S HA 0.012 4.481 4.470 -0.001 0.000 0.265 69 S C 1.300 175.722 174.600 -0.296 0.000 1.225 69 S CA -0.682 57.296 58.200 -0.369 0.000 0.986 69 S CB 1.513 64.568 63.200 -0.241 0.000 1.008 69 S HN 0.603 nan 8.310 nan 0.000 0.565 70 V N 0.688 120.467 119.914 -0.225 0.000 2.324 70 V HA -0.163 3.957 4.120 -0.001 0.000 0.250 70 V C 1.305 177.330 176.094 -0.115 0.000 1.060 70 V CA 2.073 64.278 62.300 -0.157 0.000 1.042 70 V CB -0.400 31.351 31.823 -0.121 0.000 0.650 70 V HN 0.865 nan 8.190 nan 0.000 0.450 71 E N -1.293 118.853 120.200 -0.090 0.000 2.630 71 E HA 0.424 4.773 4.350 -0.001 0.000 0.218 71 E C 0.348 176.945 176.600 -0.004 0.000 0.977 71 E CA 0.450 56.828 56.400 -0.036 0.000 1.038 71 E CB 1.123 30.819 29.700 -0.007 0.000 1.051 71 E HN 0.691 nan 8.360 nan 0.000 0.487 72 G N 0.446 109.210 108.800 -0.060 0.000 2.321 72 G HA2 0.206 4.166 3.960 -0.001 0.000 0.296 72 G HA3 0.206 4.166 3.960 -0.001 0.000 0.296 72 G C -2.149 172.699 174.900 -0.087 0.000 1.287 72 G CA -1.124 43.995 45.100 0.032 0.000 0.846 72 G HN 0.036 nan 8.290 nan 0.000 0.508 73 W N 0.623 122.059 121.300 0.225 0.000 2.349 73 W HA 0.689 5.348 4.660 -0.001 0.000 0.309 73 W C 0.031 176.735 176.519 0.309 0.000 1.083 73 W CA -0.685 56.853 57.345 0.322 0.000 1.224 73 W CB 1.351 31.081 29.460 0.449 0.000 1.256 73 W HN 0.180 nan 8.180 nan 0.000 0.461 74 I N 5.086 125.957 120.570 0.501 0.000 2.359 74 I HA 0.368 4.538 4.170 -0.001 0.000 0.294 74 I C -0.118 176.208 176.117 0.348 0.000 0.987 74 I CA -1.020 60.490 61.300 0.351 0.000 1.225 74 I CB 0.793 39.025 38.000 0.387 0.000 1.366 74 I HN 0.257 nan 8.210 nan 0.000 0.466 75 L N 5.536 126.854 121.223 0.159 0.000 2.325 75 L HA 0.455 4.795 4.340 -0.001 0.000 0.278 75 L C -0.718 176.194 176.870 0.070 0.000 1.023 75 L CA -0.683 54.206 54.840 0.081 0.000 0.811 75 L CB 2.021 44.070 42.059 -0.015 0.000 1.249 75 L HN 0.362 nan 8.230 nan 0.000 0.431 76 F N 2.890 122.793 119.950 -0.079 0.000 2.415 76 F HA 0.561 5.089 4.527 0.002 0.000 0.348 76 F C -0.404 175.372 175.800 -0.041 0.000 1.119 76 F CA -0.535 57.415 58.000 -0.083 0.000 1.069 76 F CB 1.408 40.331 39.000 -0.129 0.000 1.124 76 F HN -0.007 nan 8.300 nan 0.000 0.472 77 V N 5.211 124.853 119.914 -0.453 0.000 2.487 77 V HA 0.498 4.617 4.120 -0.001 0.000 0.298 77 V C -0.127 175.780 176.094 -0.312 0.000 1.028 77 V CA -0.590 61.568 62.300 -0.238 0.000 0.860 77 V CB 1.407 33.141 31.823 -0.148 0.000 0.991 77 V HN 0.849 nan 8.190 nan 0.000 0.427 78 T N 2.431 116.911 114.554 -0.123 0.000 2.926 78 T HA 0.660 5.010 4.350 -0.001 0.000 0.289 78 T C 0.817 175.521 174.700 0.008 0.000 1.054 78 T CA 0.628 62.697 62.100 -0.052 0.000 1.015 78 T CB 1.443 70.338 68.868 0.046 0.000 1.167 78 T HN 1.843 nan 8.240 nan 0.000 0.526 79 G N 1.006 109.826 108.800 0.033 0.000 2.198 79 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.260 79 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.260 79 G C 0.086 175.012 174.900 0.042 0.000 1.025 79 G CA 0.242 45.365 45.100 0.039 0.000 0.769 79 G HN 0.939 nan 8.290 nan 0.000 0.507 80 V N 1.343 121.273 119.914 0.026 0.000 2.637 80 V HA 0.186 4.305 4.120 -0.001 0.000 0.296 80 V C 1.343 177.475 176.094 0.063 0.000 1.046 80 V CA -0.628 61.694 62.300 0.036 0.000 1.066 80 V CB 1.206 33.018 31.823 -0.018 0.000 0.968 80 V HN 0.479 nan 8.190 nan 0.000 0.483 81 H N 4.035 123.102 119.070 -0.004 0.000 2.928 81 H HA -0.007 4.548 4.556 -0.001 0.000 0.338 81 H C 1.206 176.531 175.328 -0.005 0.000 1.047 81 H CA 0.494 56.539 56.048 -0.006 0.000 1.435 81 H CB 0.829 30.592 29.762 0.001 0.000 1.428 81 H HN 0.913 nan 8.280 nan 0.000 0.590 82 E N 3.417 123.302 120.200 -0.525 0.000 2.338 82 E HA -0.141 4.208 4.350 -0.001 0.000 0.197 82 E C 0.343 176.768 176.600 -0.290 0.000 1.007 82 E CA 0.989 57.176 56.400 -0.354 0.000 0.849 82 E CB 0.236 29.739 29.700 -0.327 0.000 0.774 82 E HN 0.774 nan 8.360 nan 0.000 0.506 83 E N 0.050 119.922 120.200 -0.548 0.000 2.526 83 E HA 0.223 4.573 4.350 -0.001 0.000 0.208 83 E C 0.131 176.749 176.600 0.030 0.000 0.997 83 E CA -0.120 56.209 56.400 -0.118 0.000 0.961 83 E CB 0.923 30.614 29.700 -0.015 0.000 1.030 83 E HN 0.228 nan 8.360 nan 0.000 0.483 84 A N 1.933 124.789 122.820 0.060 0.000 2.536 84 A HA 0.175 4.494 4.320 -0.001 0.000 0.234 84 A C 0.763 178.378 177.584 0.052 0.000 1.076 84 A CA 0.463 52.569 52.037 0.115 0.000 0.769 84 A CB 0.128 19.200 19.000 0.120 0.000 1.020 84 A HN 0.190 nan 8.150 nan 0.000 0.508 85 T N -2.211 112.376 114.554 0.055 0.000 2.905 85 T HA 0.468 4.818 4.350 -0.001 0.000 0.283 85 T C 0.747 175.468 174.700 0.034 0.000 1.031 85 T CA 0.208 62.325 62.100 0.029 0.000 1.002 85 T CB 1.342 70.227 68.868 0.028 0.000 1.200 85 T HN 0.670 nan 8.240 nan 0.000 0.560 86 E N -0.288 119.924 120.200 0.020 0.000 2.152 86 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 86 E C 1.847 178.493 176.600 0.077 0.000 0.983 86 E CA 0.917 57.336 56.400 0.031 0.000 0.818 86 E CB 0.018 29.722 29.700 0.007 0.000 0.758 86 E HN 0.801 nan 8.360 nan 0.000 0.467 87 E N 0.379 120.613 120.200 0.056 0.000 2.106 87 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 87 E C 1.178 177.851 176.600 0.122 0.000 0.984 87 E CA 1.317 57.760 56.400 0.071 0.000 0.806 87 E CB 0.072 29.789 29.700 0.027 0.000 0.750 87 E HN 0.275 nan 8.360 nan 0.000 0.458 88 D N 0.826 121.288 120.400 0.103 0.000 2.144 88 D HA -0.149 4.491 4.640 -0.001 0.000 0.200 88 D C 2.000 178.398 176.300 0.164 0.000 0.978 88 D CA 0.709 54.778 54.000 0.115 0.000 0.833 88 D CB -0.006 40.851 40.800 0.096 0.000 0.961 88 D HN 0.282 nan 8.370 nan 0.000 0.470 89 I N 0.946 121.620 120.570 0.173 0.000 2.193 89 I HA -0.199 3.970 4.170 -0.001 0.000 0.240 89 I C 2.390 178.702 176.117 0.324 0.000 1.084 89 I CA 1.070 62.512 61.300 0.237 0.000 1.365 89 I CB -1.428 36.627 38.000 0.092 0.000 1.064 89 I HN 0.163 nan 8.210 nan 0.000 0.410 90 H N 1.646 120.806 119.070 0.150 0.000 2.289 90 H HA -0.215 4.340 4.556 -0.001 0.000 0.296 90 H C 1.721 177.164 175.328 0.190 0.000 1.091 90 H CA 2.327 58.468 56.048 0.156 0.000 1.274 90 H CB 0.089 29.904 29.762 0.088 0.000 1.364 90 H HN 0.284 nan 8.280 nan 0.000 0.490 91 D N 0.550 121.133 120.400 0.305 0.000 2.103 91 D HA -0.153 4.486 4.640 -0.001 0.000 0.190 91 D C 2.324 178.715 176.300 0.152 0.000 0.997 91 D CA 1.255 55.379 54.000 0.206 0.000 0.833 91 D CB -0.322 40.563 40.800 0.142 0.000 0.961 91 D HN 0.190 nan 8.370 nan 0.000 0.447 92 K N -0.562 119.929 120.400 0.151 0.000 2.074 92 K HA -0.094 4.225 4.320 -0.001 0.000 0.209 92 K C 1.969 178.591 176.600 0.037 0.000 1.048 92 K CA 1.028 57.349 56.287 0.057 0.000 0.926 92 K CB -0.357 32.149 32.500 0.010 0.000 0.713 92 K HN 0.139 nan 8.250 nan 0.000 0.444 93 F N -1.058 118.971 119.950 0.133 0.000 2.530 93 F HA 0.202 4.728 4.527 -0.001 0.000 0.292 93 F C 1.923 177.877 175.800 0.257 0.000 1.109 93 F CA 0.435 58.565 58.000 0.217 0.000 1.450 93 F CB -0.083 38.976 39.000 0.099 0.000 1.114 93 F HN -0.028 nan 8.300 nan 0.000 0.560 94 A N 0.072 123.003 122.820 0.185 0.000 2.125 94 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 94 A C 1.909 179.541 177.584 0.080 0.000 1.156 94 A CA 1.332 53.407 52.037 0.063 0.000 0.671 94 A CB -0.682 18.275 19.000 -0.071 0.000 0.794 94 A HN 0.440 nan 8.150 nan 0.000 0.459 95 E N -1.410 118.800 120.200 0.017 0.000 2.204 95 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 95 E C 0.830 177.207 176.600 -0.373 0.000 0.990 95 E CA 1.320 57.578 56.400 -0.238 0.000 0.821 95 E CB -0.234 29.184 29.700 -0.470 0.000 0.750 95 E HN 0.891 nan 8.360 nan 0.000 0.477 96 Y N -0.476 119.779 120.300 -0.075 0.000 2.457 96 Y HA 0.320 4.870 4.550 -0.000 0.000 0.263 96 Y C 0.975 176.701 175.900 -0.289 0.000 1.164 96 Y CA 0.221 58.198 58.100 -0.206 0.000 1.274 96 Y CB 1.265 39.547 38.460 -0.296 0.000 1.097 96 Y HN -0.006 nan 8.280 nan 0.000 0.523 97 G N -0.091 108.701 108.800 -0.013 0.000 2.320 97 G HA2 0.136 4.095 3.960 -0.001 0.000 0.297 97 G HA3 0.136 4.095 3.960 -0.001 0.000 0.297 97 G C -1.792 173.242 174.900 0.224 0.000 1.344 97 G CA -1.251 43.869 45.100 0.033 0.000 0.851 97 G HN -0.102 nan 8.290 nan 0.000 0.567 98 E N 0.059 120.392 120.200 0.222 0.000 2.265 98 E HA 0.411 4.760 4.350 -0.001 0.000 0.272 98 E C 0.296 177.068 176.600 0.287 0.000 1.067 98 E CA -0.265 56.266 56.400 0.218 0.000 0.900 98 E CB 0.278 30.078 29.700 0.165 0.000 1.017 98 E HN 0.381 nan 8.360 nan 0.000 0.431 99 I N 6.190 126.870 120.570 0.183 0.000 2.379 99 I HA 0.032 4.201 4.170 -0.001 0.000 0.290 99 I C 1.147 177.298 176.117 0.056 0.000 1.063 99 I CA -0.250 61.066 61.300 0.028 0.000 1.351 99 I CB 0.839 38.765 38.000 -0.123 0.000 1.410 99 I HN 0.486 nan 8.210 nan 0.000 0.505 100 K N 3.624 124.039 120.400 0.024 0.000 2.361 100 K HA 0.189 4.508 4.320 -0.001 0.000 0.196 100 K C 0.104 176.726 176.600 0.036 0.000 1.039 100 K CA 0.442 56.761 56.287 0.054 0.000 1.001 100 K CB -0.136 32.409 32.500 0.075 0.000 0.795 100 K HN 0.539 nan 8.250 nan 0.000 0.495 101 N N -0.151 118.547 118.700 -0.004 0.000 2.928 101 N HA 0.212 4.951 4.740 -0.001 0.000 0.247 101 N C -1.921 173.581 175.510 -0.013 0.000 1.141 101 N CA -0.385 52.680 53.050 0.025 0.000 0.977 101 N CB 1.271 39.778 38.487 0.032 0.000 1.663 101 N HN -0.241 nan 8.380 nan 0.000 0.509 102 I N 2.169 122.777 120.570 0.063 0.000 2.569 102 I HA 0.284 4.453 4.170 -0.001 0.000 0.290 102 I C -0.507 175.733 176.117 0.205 0.000 1.088 102 I CA -0.353 60.969 61.300 0.036 0.000 1.047 102 I CB 1.833 39.828 38.000 -0.009 0.000 1.237 102 I HN 0.474 nan 8.210 nan 0.000 0.421 103 H N 6.220 125.258 119.070 -0.054 0.000 2.511 103 H HA 0.470 5.026 4.556 -0.002 0.000 0.328 103 H C -0.816 174.462 175.328 -0.084 0.000 1.044 103 H CA -0.670 55.359 56.048 -0.031 0.000 1.212 103 H CB 2.811 32.594 29.762 0.034 0.000 1.428 103 H HN 0.331 nan 8.280 nan 0.000 0.483 104 L N 4.605 125.803 121.223 -0.042 0.000 2.356 104 L HA 0.202 4.542 4.340 -0.001 0.000 0.264 104 L C -0.529 176.233 176.870 -0.181 0.000 1.029 104 L CA -0.779 53.981 54.840 -0.133 0.000 0.897 104 L CB 0.308 42.305 42.059 -0.103 0.000 1.256 104 L HN 0.592 nan 8.230 nan 0.000 0.444 105 N N 3.909 122.440 118.700 -0.282 0.000 2.497 105 N HA 0.288 5.028 4.740 -0.001 0.000 0.268 105 N C -0.308 175.065 175.510 -0.230 0.000 1.171 105 N CA -0.043 52.862 53.050 -0.241 0.000 0.948 105 N CB 1.304 39.669 38.487 -0.202 0.000 1.069 105 N HN 0.417 nan 8.380 nan 0.000 0.460 106 L N 0.813 121.957 121.223 -0.130 0.000 2.371 106 L HA 0.164 4.504 4.340 -0.001 0.000 0.272 106 L C 1.054 177.891 176.870 -0.055 0.000 1.124 106 L CA -0.557 54.227 54.840 -0.093 0.000 0.816 106 L CB 0.548 42.559 42.059 -0.080 0.000 1.129 106 L HN 0.409 nan 8.230 nan 0.000 0.448 107 D N 2.475 122.860 120.400 -0.024 0.000 2.450 107 D HA -0.049 4.591 4.640 -0.001 0.000 0.247 107 D C 0.828 177.135 176.300 0.012 0.000 1.162 107 D CA -0.088 53.921 54.000 0.015 0.000 0.879 107 D CB 0.982 41.812 40.800 0.050 0.000 1.163 107 D HN 0.403 nan 8.370 nan 0.000 0.472 108 R N 3.526 124.038 120.500 0.020 0.000 2.193 108 R HA -0.056 4.284 4.340 -0.001 0.000 0.213 108 R C 1.962 178.269 176.300 0.011 0.000 1.055 108 R CA 0.392 56.499 56.100 0.011 0.000 0.995 108 R CB -0.147 30.165 30.300 0.019 0.000 0.893 108 R HN 0.536 nan 8.270 nan 0.000 0.459 109 R N 0.591 121.105 120.500 0.023 0.000 2.075 109 R HA -0.049 4.290 4.340 -0.001 0.000 0.220 109 R C 1.685 178.003 176.300 0.030 0.000 1.118 109 R CA 1.760 57.874 56.100 0.025 0.000 0.986 109 R CB 0.064 30.383 30.300 0.031 0.000 0.884 109 R HN 0.202 nan 8.270 nan 0.000 0.439 110 T N -3.666 110.922 114.554 0.056 0.000 3.069 110 T HA 0.214 4.564 4.350 -0.001 0.000 0.252 110 T C 1.205 175.917 174.700 0.021 0.000 1.053 110 T CA 0.390 62.554 62.100 0.106 0.000 0.964 110 T CB 0.771 69.785 68.868 0.244 0.000 1.005 110 T HN 0.405 nan 8.240 nan 0.000 0.532 111 G N 0.712 109.487 108.800 -0.042 0.000 2.187 111 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.261 111 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.261 111 G C -0.127 174.610 174.900 -0.271 0.000 1.000 111 G CA 0.693 45.700 45.100 -0.155 0.000 0.718 111 G HN 0.653 nan 8.290 nan 0.000 0.519 112 Y N -1.480 118.785 120.300 -0.060 0.000 2.545 112 Y HA 0.671 5.219 4.550 -0.002 0.000 0.324 112 Y C 0.905 176.746 175.900 -0.098 0.000 1.220 112 Y CA -1.471 56.581 58.100 -0.081 0.000 1.290 112 Y CB 0.534 38.942 38.460 -0.087 0.000 1.355 112 Y HN 0.014 nan 8.280 nan 0.000 0.516 113 L N 1.836 123.098 121.223 0.065 0.000 2.540 113 L HA -0.033 4.306 4.340 -0.001 0.000 0.276 113 L C 1.384 178.215 176.870 -0.065 0.000 1.212 113 L CA 0.203 55.011 54.840 -0.053 0.000 0.893 113 L CB 0.276 42.286 42.059 -0.082 0.000 1.138 113 L HN 0.594 nan 8.230 nan 0.000 0.491 114 K N 2.386 122.705 120.400 -0.136 0.000 2.209 114 K HA 0.023 4.343 4.320 -0.001 0.000 0.204 114 K C 1.204 177.772 176.600 -0.053 0.000 1.048 114 K CA 1.367 57.602 56.287 -0.087 0.000 0.940 114 K CB -0.123 32.316 32.500 -0.101 0.000 0.729 114 K HN 0.881 nan 8.250 nan 0.000 0.451 115 G N -1.788 106.930 108.800 -0.136 0.000 2.260 115 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.179 115 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.179 115 G C -0.266 174.619 174.900 -0.025 0.000 1.002 115 G CA 0.013 45.087 45.100 -0.043 0.000 0.677 115 G HN 0.339 nan 8.290 nan 0.000 0.486 116 Y N -0.241 119.991 120.300 -0.114 0.000 2.602 116 Y HA 0.889 5.439 4.550 0.001 0.000 0.342 116 Y C -0.230 175.504 175.900 -0.278 0.000 1.029 116 Y CA -0.900 57.031 58.100 -0.282 0.000 1.080 116 Y CB 1.728 39.936 38.460 -0.421 0.000 1.284 116 Y HN 0.290 nan 8.280 nan 0.000 0.485 117 T N 2.760 117.177 114.554 -0.228 0.000 2.923 117 T HA 0.563 4.913 4.350 -0.001 0.000 0.311 117 T C -2.013 172.558 174.700 -0.214 0.000 1.183 117 T CA -0.762 61.222 62.100 -0.194 0.000 1.020 117 T CB 0.923 69.668 68.868 -0.204 0.000 1.165 117 T HN 0.661 nan 8.240 nan 0.000 0.482 118 L N 4.236 125.408 121.223 -0.084 0.000 2.313 118 L HA 0.698 5.037 4.340 -0.001 0.000 0.283 118 L C -0.628 176.142 176.870 -0.167 0.000 1.013 118 L CA -0.814 53.986 54.840 -0.067 0.000 0.816 118 L CB 1.471 43.560 42.059 0.049 0.000 1.236 118 L HN 0.448 nan 8.230 nan 0.000 0.419 119 V N 2.769 122.533 119.914 -0.251 0.000 2.531 119 V HA 0.421 4.540 4.120 -0.001 0.000 0.301 119 V C -0.151 175.744 176.094 -0.332 0.000 1.034 119 V CA -0.723 61.332 62.300 -0.407 0.000 0.865 119 V CB 2.555 33.909 31.823 -0.782 0.000 0.995 119 V HN 0.761 nan 8.190 nan 0.000 0.424 120 E N 3.429 123.431 120.200 -0.331 0.000 2.187 120 E HA 0.600 4.949 4.350 -0.001 0.000 0.268 120 E C -1.808 174.613 176.600 -0.297 0.000 0.896 120 E CA -0.473 55.821 56.400 -0.176 0.000 0.766 120 E CB 1.684 31.360 29.700 -0.040 0.000 1.142 120 E HN 0.639 nan 8.360 nan 0.000 0.408 121 Y N 1.304 121.714 120.300 0.183 0.000 2.621 121 Y HA 0.223 4.772 4.550 -0.001 0.000 0.334 121 Y C 1.234 177.285 175.900 0.252 0.000 1.074 121 Y CA -0.706 57.508 58.100 0.190 0.000 1.149 121 Y CB 1.597 40.168 38.460 0.185 0.000 1.302 121 Y HN 0.562 nan 8.280 nan 0.000 0.501 122 E N -0.005 120.437 120.200 0.402 0.000 2.112 122 E HA -0.038 4.311 4.350 -0.001 0.000 0.190 122 E C 0.173 177.030 176.600 0.430 0.000 0.979 122 E CA 1.255 57.851 56.400 0.326 0.000 0.814 122 E CB 0.107 29.945 29.700 0.230 0.000 0.762 122 E HN 0.619 nan 8.360 nan 0.000 0.460 123 T N -3.096 111.692 114.554 0.390 0.000 2.908 123 T HA 0.176 4.526 4.350 -0.001 0.000 0.290 123 T C 0.418 175.187 174.700 0.116 0.000 1.034 123 T CA -0.884 61.397 62.100 0.301 0.000 1.010 123 T CB 1.631 70.600 68.868 0.168 0.000 1.068 123 T HN 0.046 nan 8.240 nan 0.000 0.481 124 Y N 2.929 123.004 120.300 -0.375 0.000 2.114 124 Y HA -0.189 4.359 4.550 -0.002 0.000 0.282 124 Y C 2.545 178.312 175.900 -0.221 0.000 1.165 124 Y CA 2.517 60.172 58.100 -0.741 0.000 1.148 124 Y CB -0.212 37.723 38.460 -0.876 0.000 0.972 124 Y HN 0.866 nan 8.280 nan 0.000 0.504 125 K N 0.045 120.427 120.400 -0.029 0.000 2.063 125 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 125 K C 1.804 178.316 176.600 -0.146 0.000 1.048 125 K CA 2.078 58.329 56.287 -0.060 0.000 0.928 125 K CB -0.532 31.981 32.500 0.022 0.000 0.713 125 K HN 0.439 nan 8.250 nan 0.000 0.442 126 E N 0.745 120.861 120.200 -0.138 0.000 2.049 126 E HA -0.229 4.120 4.350 -0.001 0.000 0.198 126 E C 2.218 178.531 176.600 -0.478 0.000 1.007 126 E CA 1.541 57.760 56.400 -0.302 0.000 0.809 126 E CB -0.292 29.235 29.700 -0.287 0.000 0.749 126 E HN 0.546 nan 8.360 nan 0.000 0.450 127 A N 1.124 123.799 122.820 -0.241 0.000 1.902 127 A HA -0.296 4.023 4.320 -0.001 0.000 0.217 127 A C 2.159 179.516 177.584 -0.378 0.000 1.181 127 A CA 1.903 53.900 52.037 -0.067 0.000 0.623 127 A CB -0.637 18.541 19.000 0.297 0.000 0.818 127 A HN 0.311 nan 8.150 nan 0.000 0.443 128 Q N -0.398 119.147 119.800 -0.425 0.000 2.084 128 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 128 Q C 2.119 177.922 176.000 -0.328 0.000 0.978 128 Q CA 1.820 57.353 55.803 -0.449 0.000 0.844 128 Q CB -0.415 28.077 28.738 -0.411 0.000 0.898 128 Q HN 0.547 nan 8.270 nan 0.000 0.426 129 A N 1.016 123.687 122.820 -0.249 0.000 1.883 129 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 129 A C 2.373 179.755 177.584 -0.337 0.000 1.186 129 A CA 1.856 53.803 52.037 -0.150 0.000 0.624 129 A CB -1.231 17.762 19.000 -0.011 0.000 0.822 129 A HN 0.609 nan 8.150 nan 0.000 0.444 130 A N -0.744 121.746 122.820 -0.550 0.000 1.940 130 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 130 A C 2.282 179.434 177.584 -0.719 0.000 1.176 130 A CA 1.987 53.376 52.037 -1.081 0.000 0.631 130 A CB -0.541 18.210 19.000 -0.414 0.000 0.814 130 A HN 0.653 nan 8.150 nan 0.000 0.446 131 M N -0.402 118.922 119.600 -0.460 0.000 2.067 131 M HA -0.196 4.284 4.480 -0.001 0.000 0.260 131 M C 1.952 178.060 176.300 -0.320 0.000 1.069 131 M CA 2.270 57.339 55.300 -0.385 0.000 1.117 131 M CB -0.297 31.991 32.600 -0.520 0.000 1.334 131 M HN 0.530 nan 8.290 nan 0.000 0.407 132 E N -0.536 119.497 120.200 -0.279 0.000 2.153 132 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 132 E C 1.782 178.283 176.600 -0.166 0.000 0.988 132 E CA 1.132 57.426 56.400 -0.176 0.000 0.811 132 E CB -0.307 29.323 29.700 -0.117 0.000 0.746 132 E HN 0.742 nan 8.360 nan 0.000 0.466 133 G N -0.144 108.514 108.800 -0.237 0.000 2.777 133 G HA2 0.010 3.970 3.960 -0.001 0.000 0.211 133 G HA3 0.010 3.970 3.960 -0.001 0.000 0.211 133 G C 1.307 176.076 174.900 -0.218 0.000 1.149 133 G CA -0.010 45.001 45.100 -0.147 0.000 0.785 133 G HN 0.070 nan 8.290 nan 0.000 0.536 134 L N -0.541 120.464 121.223 -0.363 0.000 2.749 134 L HA 0.285 4.624 4.340 -0.001 0.000 0.242 134 L C 0.545 177.290 176.870 -0.208 0.000 1.103 134 L CA -0.380 54.252 54.840 -0.346 0.000 0.906 134 L CB 0.287 41.959 42.059 -0.645 0.000 1.228 134 L HN -0.019 nan 8.230 nan 0.000 0.517 135 N N 1.088 119.682 118.700 -0.178 0.000 2.468 135 N HA 0.127 4.867 4.740 -0.001 0.000 0.265 135 N C 1.142 176.607 175.510 -0.076 0.000 1.199 135 N CA 1.411 54.396 53.050 -0.109 0.000 0.928 135 N CB 1.075 39.496 38.487 -0.109 0.000 1.059 135 N HN 0.328 nan 8.380 nan 0.000 0.467 136 G N 2.399 111.170 108.800 -0.049 0.000 2.304 136 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.252 136 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.252 136 G C 0.457 175.334 174.900 -0.038 0.000 1.014 136 G CA 0.323 45.402 45.100 -0.035 0.000 0.619 136 G HN 0.624 nan 8.290 nan 0.000 0.525 137 Q N 0.661 120.428 119.800 -0.056 0.000 2.870 137 Q HA 0.394 4.733 4.340 -0.001 0.000 0.193 137 Q C -0.137 175.839 176.000 -0.041 0.000 1.148 137 Q CA 0.725 56.495 55.803 -0.055 0.000 1.212 137 Q CB 0.148 28.838 28.738 -0.080 0.000 1.290 137 Q HN 0.547 nan 8.270 nan 0.000 0.686 138 D N -0.469 119.907 120.400 -0.039 0.000 2.505 138 D HA 0.491 5.131 4.640 -0.001 0.000 0.249 138 D C -1.604 174.681 176.300 -0.025 0.000 1.082 138 D CA -0.393 53.590 54.000 -0.029 0.000 0.839 138 D CB 0.858 41.640 40.800 -0.030 0.000 1.317 138 D HN 0.245 nan 8.370 nan 0.000 0.497 139 L N 5.135 126.349 121.223 -0.014 0.000 2.406 139 L HA 0.425 4.764 4.340 -0.001 0.000 0.270 139 L C -0.554 176.297 176.870 -0.031 0.000 0.982 139 L CA -0.506 54.334 54.840 0.000 0.000 0.843 139 L CB 0.538 42.623 42.059 0.043 0.000 1.225 139 L HN 0.725 nan 8.230 nan 0.000 0.412 140 M N 4.939 124.503 119.600 -0.061 0.000 2.297 140 M HA -0.200 4.279 4.480 -0.001 0.000 0.200 140 M C 1.031 177.203 176.300 -0.214 0.000 0.414 140 M CA 1.065 56.272 55.300 -0.156 0.000 0.449 140 M CB -1.988 30.471 32.600 -0.237 0.000 1.436 140 M HN 1.016 nan 8.290 nan 0.000 0.912 141 G N -0.043 108.685 108.800 -0.121 0.000 2.153 141 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.252 141 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.252 141 G C -0.285 174.567 174.900 -0.081 0.000 0.994 141 G CA 0.780 45.819 45.100 -0.101 0.000 0.698 141 G HN 0.690 nan 8.290 nan 0.000 0.521 142 Q N 0.046 119.806 119.800 -0.066 0.000 2.289 142 Q HA 0.531 4.870 4.340 -0.001 0.000 0.270 142 Q C -2.808 173.186 176.000 -0.010 0.000 1.038 142 Q CA -2.239 53.548 55.803 -0.027 0.000 0.812 142 Q CB 3.080 31.816 28.738 -0.004 0.000 1.300 142 Q HN 0.183 nan 8.270 nan 0.000 0.427 143 P HA 0.189 nan 4.420 nan 0.000 0.275 143 P C -0.682 176.624 177.300 0.009 0.000 1.227 143 P CA -0.054 63.043 63.100 -0.004 0.000 0.781 143 P CB 0.780 32.478 31.700 -0.005 0.000 0.906 144 I N -1.323 119.251 120.570 0.006 0.000 2.693 144 I HA 0.581 4.750 4.170 -0.001 0.000 0.303 144 I C -0.541 175.581 176.117 0.008 0.000 1.025 144 I CA -0.934 60.377 61.300 0.019 0.000 1.086 144 I CB 2.253 40.278 38.000 0.041 0.000 1.268 144 I HN 0.083 nan 8.210 nan 0.000 0.440 145 S N 3.238 118.948 115.700 0.016 0.000 2.549 145 S HA 0.725 5.194 4.470 -0.001 0.000 0.297 145 S C -0.482 174.127 174.600 0.015 0.000 1.115 145 S CA -0.597 57.610 58.200 0.011 0.000 1.059 145 S CB 2.029 65.245 63.200 0.028 0.000 1.046 145 S HN 0.487 nan 8.310 nan 0.000 0.506 146 V N 2.978 122.887 119.914 -0.010 0.000 2.524 146 V HA 0.507 4.626 4.120 -0.001 0.000 0.297 146 V C -0.851 175.190 176.094 -0.088 0.000 1.035 146 V CA -0.635 61.652 62.300 -0.022 0.000 0.867 146 V CB 1.754 33.563 31.823 -0.024 0.000 1.004 146 V HN 0.835 nan 8.190 nan 0.000 0.426 147 D N 1.885 122.248 120.400 -0.063 0.000 2.552 147 D HA 0.378 5.017 4.640 -0.001 0.000 0.239 147 D C -0.922 175.327 176.300 -0.085 0.000 1.139 147 D CA -0.479 53.466 54.000 -0.092 0.000 0.914 147 D CB 2.312 43.143 40.800 0.052 0.000 1.461 147 D HN 0.391 nan 8.370 nan 0.000 0.462 148 W N 0.550 121.902 121.300 0.088 0.000 2.193 148 W HA 0.087 4.746 4.660 -0.002 0.000 0.338 148 W C 1.752 178.288 176.519 0.028 0.000 1.310 148 W CA -0.537 56.874 57.345 0.111 0.000 1.243 148 W CB 0.377 29.929 29.460 0.154 0.000 1.165 148 W HN 0.370 nan 8.180 nan 0.000 0.566 149 C N 2.498 121.919 119.300 0.202 0.000 2.492 149 C HA 0.214 4.673 4.460 -0.001 0.000 0.279 149 C C 0.554 175.203 174.990 -0.568 0.000 1.335 149 C CA 0.104 58.952 59.018 -0.283 0.000 1.734 149 C CB -1.113 26.339 27.740 -0.481 0.000 2.027 149 C HN 0.444 nan 8.230 nan 0.000 0.496 150 F N 0.471 120.517 119.950 0.159 0.000 2.532 150 F HA 0.591 5.116 4.527 -0.004 0.000 0.321 150 F C 0.072 175.918 175.800 0.077 0.000 1.089 150 F CA -0.790 57.250 58.000 0.066 0.000 0.926 150 F CB 1.441 40.449 39.000 0.013 0.000 1.168 150 F HN 0.030 nan 8.300 nan 0.000 0.459 151 V N -0.060 119.975 119.914 0.203 0.000 3.046 151 V HA 0.577 4.696 4.120 -0.001 0.000 0.316 151 V C 0.565 176.700 176.094 0.069 0.000 1.104 151 V CA -1.095 61.271 62.300 0.110 0.000 1.006 151 V CB 2.056 33.926 31.823 0.079 0.000 1.058 151 V HN 0.823 nan 8.190 nan 0.000 0.440 152 R N 0.744 121.264 120.500 0.033 0.000 2.235 152 R HA 0.386 4.725 4.340 -0.001 0.000 0.213 152 R C 0.828 177.132 176.300 0.008 0.000 1.059 152 R CA 1.117 57.223 56.100 0.010 0.000 0.997 152 R CB 0.173 30.472 30.300 -0.001 0.000 0.884 152 R HN 1.070 nan 8.270 nan 0.000 0.462 153 G N -0.405 108.405 108.800 0.016 0.000 2.490 153 G HA2 0.265 4.224 3.960 -0.001 0.000 0.308 153 G HA3 0.265 4.224 3.960 -0.001 0.000 0.308 153 G C -2.944 171.964 174.900 0.013 0.000 1.286 153 G CA -1.005 44.102 45.100 0.010 0.000 0.825 153 G HN -0.179 nan 8.290 nan 0.000 0.479 154 P HA 0.378 nan 4.420 nan 0.000 0.272 154 P C -2.417 174.889 177.300 0.010 0.000 1.230 154 P CA -0.831 62.273 63.100 0.007 0.000 0.788 154 P CB -0.051 31.651 31.700 0.003 0.000 0.949 155 P HA 0.052 nan 4.420 nan 0.000 0.267 155 P C 0.772 178.078 177.300 0.010 0.000 1.200 155 P CA 0.008 63.116 63.100 0.012 0.000 0.772 155 P CB 0.399 32.105 31.700 0.010 0.000 0.855 156 K N 0.998 121.406 120.400 0.012 0.000 2.280 156 K HA 0.072 4.392 4.320 -0.001 0.000 0.202 156 K C 1.197 177.802 176.600 0.008 0.000 1.047 156 K CA 1.024 57.317 56.287 0.010 0.000 0.942 156 K CB -0.551 31.956 32.500 0.012 0.000 0.739 156 K HN 0.813 nan 8.250 nan 0.000 0.457 157 G N 0.000 108.805 108.800 0.009 0.000 5.446 157 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 157 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 157 G CA 0.000 45.104 45.100 0.007 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925