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 2ep4_1_A DATA FIRST_RESID 61 DATA SEQUENCE GSSGSSGKVK ELNLHELCAV CLEDFKPRDE LGICPCKHAF HRKCLIKWLE DATA SEQUENCE VRKVCPLCNM PVLQLAQLSG PSSG 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 61 G HA2 0.000 nan 3.960 nan 0.000 0.000 61 G HA3 0.000 3.957 3.960 -0.006 0.000 0.000 61 G C 0.000 174.895 174.900 -0.008 0.000 0.000 61 G CA 0.000 45.096 45.100 -0.007 0.000 0.000 62 S N 0.998 116.693 115.700 -0.009 0.000 2.532 62 S HA 0.326 4.792 4.470 -0.008 0.000 0.299 62 S C -0.679 173.917 174.600 -0.007 0.000 1.105 62 S CA -0.239 57.956 58.200 -0.008 0.000 1.018 62 S CB 0.893 64.087 63.200 -0.011 0.000 1.021 62 S HN -0.092 8.213 8.310 -0.009 0.000 0.483 63 S N 5.049 120.745 115.700 -0.006 0.000 2.603 63 S HA 0.208 4.675 4.470 -0.005 0.000 0.274 63 S C -0.357 174.240 174.600 -0.004 0.000 1.168 63 S CA 0.834 59.031 58.200 -0.005 0.000 0.963 63 S CB 1.109 64.307 63.200 -0.004 0.000 1.078 63 S HN 0.338 8.644 8.310 -0.006 0.000 0.477 64 G N 2.526 111.324 108.800 -0.004 0.000 3.198 64 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.228 64 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.228 64 G C -0.646 174.252 174.900 -0.004 0.000 1.499 64 G CA -0.187 44.910 45.100 -0.004 0.000 1.104 64 G HN 0.004 8.292 8.290 -0.004 0.000 0.563 65 S N 0.287 115.985 115.700 -0.003 0.000 2.887 65 S HA -0.037 4.431 4.470 -0.004 0.000 0.337 65 S C -0.497 174.101 174.600 -0.003 0.000 1.209 65 S CA 1.506 59.704 58.200 -0.003 0.000 1.186 65 S CB 0.143 63.341 63.200 -0.003 0.000 0.925 65 S HN -0.315 7.993 8.310 -0.003 0.000 0.522 66 S N 4.137 119.835 115.700 -0.003 0.000 2.552 66 S HA 0.130 4.598 4.470 -0.003 0.000 0.272 66 S C -1.179 173.420 174.600 -0.003 0.000 1.150 66 S CA 0.161 58.359 58.200 -0.003 0.000 0.849 66 S CB 1.215 64.413 63.200 -0.003 0.000 1.113 66 S HN 0.076 8.384 8.310 -0.003 0.000 0.458 67 G N 2.255 111.054 108.800 -0.003 0.000 2.781 67 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.683 67 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.683 67 G C -1.780 173.119 174.900 -0.003 0.000 1.390 67 G CA -0.643 44.456 45.100 -0.002 0.000 0.850 67 G HN 0.039 8.328 8.290 -0.002 0.000 0.557 68 K N 0.978 121.377 120.400 -0.003 0.000 2.312 68 K HA 0.130 4.449 4.320 -0.003 0.000 0.287 68 K C -0.555 176.043 176.600 -0.003 0.000 1.062 68 K CA -0.354 55.932 56.287 -0.003 0.000 0.934 68 K CB 0.394 32.893 32.500 -0.002 0.000 1.027 68 K HN -0.062 8.187 8.250 -0.002 0.000 0.478 69 V N 3.455 123.367 119.914 -0.003 0.000 2.448 69 V HA 0.175 4.293 4.120 -0.003 0.000 0.295 69 V C -1.004 175.087 176.094 -0.004 0.000 1.025 69 V CA -0.519 61.779 62.300 -0.003 0.000 0.859 69 V CB 1.720 33.541 31.823 -0.004 0.000 0.988 69 V HN 0.281 8.469 8.190 -0.003 0.000 0.431 70 K N 7.959 128.357 120.400 -0.003 0.000 2.592 70 K HA 0.175 4.492 4.320 -0.005 0.000 0.212 70 K C -1.083 175.515 176.600 -0.004 0.000 1.013 70 K CA -0.097 56.187 56.287 -0.004 0.000 1.034 70 K CB 0.257 32.755 32.500 -0.004 0.000 1.292 70 K HN 0.270 8.519 8.250 -0.003 0.000 0.521 71 E N 4.608 124.806 120.200 -0.005 0.000 2.402 71 E HA 0.128 4.477 4.350 -0.002 0.000 0.244 71 E C -0.576 176.019 176.600 -0.008 0.000 0.945 71 E CA -0.655 55.742 56.400 -0.004 0.000 0.774 71 E CB 0.534 30.233 29.700 -0.002 0.000 1.296 71 E HN 0.197 8.553 8.360 -0.006 0.000 0.414 72 L N 4.842 126.059 121.223 -0.010 0.000 2.769 72 L HA -0.287 4.040 4.340 -0.021 0.000 0.293 72 L C -0.073 176.782 176.870 -0.025 0.000 1.224 72 L CA 0.067 54.895 54.840 -0.019 0.000 0.906 72 L CB -0.037 42.010 42.059 -0.021 0.000 1.193 72 L HN 0.101 8.326 8.230 -0.008 0.000 0.488 73 N N 2.307 120.986 118.700 -0.035 0.000 2.530 73 N HA -0.068 4.657 4.740 -0.026 0.000 0.273 73 N C -1.283 174.181 175.510 -0.078 0.000 1.173 73 N CA 0.293 53.318 53.050 -0.041 0.000 0.967 73 N CB 0.603 39.067 38.487 -0.038 0.000 1.109 73 N HN -0.079 8.280 8.380 -0.035 0.000 0.453 74 L N 2.786 123.967 121.223 -0.069 0.000 2.409 74 L HA 0.380 4.557 4.340 -0.271 0.000 0.255 74 L C -0.511 176.334 176.870 -0.042 0.000 1.027 74 L CA -0.262 54.502 54.840 -0.126 0.000 0.834 74 L CB 3.416 45.448 42.059 -0.046 0.000 1.426 74 L HN 0.160 8.370 8.230 -0.032 0.000 0.411 75 H N -2.008 117.069 119.070 0.012 0.000 2.524 75 H HA 0.138 4.700 4.556 0.009 0.000 0.297 75 H C -1.416 173.922 175.328 0.016 0.000 1.115 75 H CA -0.615 55.439 56.048 0.010 0.000 1.027 75 H CB 0.583 30.347 29.762 0.002 0.000 1.591 75 H HN 0.143 8.180 8.280 -0.407 0.000 0.543 76 E N 1.362 121.698 120.200 0.226 0.000 2.317 76 E HA 0.212 4.645 4.350 0.138 0.000 0.270 76 E C -2.011 174.733 176.600 0.240 0.000 0.899 76 E CA 0.230 56.747 56.400 0.194 0.000 0.814 76 E CB 1.307 31.106 29.700 0.165 0.000 1.296 76 E HN -0.351 8.031 8.360 0.174 0.082 0.404 77 L N 2.997 124.326 121.223 0.176 0.000 2.464 77 L HA 0.272 4.570 4.340 -0.071 0.000 0.266 77 L C -0.423 176.386 176.870 -0.101 0.000 0.965 77 L CA -1.727 53.114 54.840 0.001 0.000 0.833 77 L CB 2.541 44.578 42.059 -0.037 0.000 1.296 77 L HN 0.009 8.319 8.230 0.133 0.000 0.405 78 C N 2.046 120.971 119.300 -0.625 0.000 2.824 78 C HA -0.178 4.205 4.460 -0.128 0.000 0.395 78 C C 1.348 176.281 174.990 -0.094 0.000 1.240 78 C CA 1.253 60.020 59.018 -0.419 0.000 1.892 78 C CB 1.470 28.890 27.740 -0.532 0.000 2.683 78 C HN 0.251 7.782 8.230 -1.164 0.000 0.691 79 A N 5.002 127.847 122.820 0.043 0.000 2.026 79 A HA 0.065 4.351 4.320 -0.058 0.000 0.201 79 A C -0.015 177.486 177.584 -0.139 0.000 1.318 79 A CA 1.564 53.578 52.037 -0.038 0.000 0.857 79 A CB 0.299 19.295 19.000 -0.007 0.000 0.939 79 A HN 0.406 8.683 8.150 0.212 0.000 0.476 80 V N 0.125 119.950 119.914 -0.148 0.000 2.229 80 V HA -0.373 3.563 4.120 -0.306 0.000 0.243 80 V C 1.327 177.395 176.094 -0.044 0.000 1.042 80 V CA 3.742 65.939 62.300 -0.171 0.000 1.000 80 V CB 0.295 32.055 31.823 -0.105 0.000 0.637 80 V HN 0.062 8.231 8.190 -0.035 0.000 0.446 81 C N -3.091 116.207 119.300 -0.005 0.000 2.512 81 C HA -0.063 4.393 4.460 -0.007 0.000 0.276 81 C C 0.269 175.234 174.990 -0.042 0.000 1.368 81 C CA -0.519 58.490 59.018 -0.014 0.000 1.755 81 C CB 0.514 28.243 27.740 -0.019 0.000 2.008 81 C HN -0.243 8.006 8.230 0.031 0.000 0.511 82 L N -1.242 119.942 121.223 -0.065 0.000 3.472 82 L HA -0.332 4.103 4.340 -0.109 -0.160 0.485 82 L C -1.620 175.193 176.870 -0.095 0.000 1.312 82 L CA 0.544 55.333 54.840 -0.085 0.000 0.869 82 L CB -2.348 39.677 42.059 -0.056 0.000 1.687 82 L HN -0.401 7.792 8.230 -0.062 0.000 0.853 83 E N -1.278 118.842 120.200 -0.134 0.000 2.256 83 E HA 0.270 4.568 4.350 -0.087 0.000 0.268 83 E C -0.701 175.797 176.600 -0.170 0.000 0.877 83 E CA -1.905 54.428 56.400 -0.112 0.000 0.757 83 E CB 3.270 32.916 29.700 -0.090 0.000 1.183 83 E HN -0.550 7.707 8.360 -0.173 0.000 0.418 84 D N 3.617 123.957 120.400 -0.101 0.000 2.662 84 D HA -0.271 4.329 4.640 -0.066 0.000 0.233 84 D C -0.137 176.154 176.300 -0.015 0.000 1.129 84 D CA 0.739 54.705 54.000 -0.056 0.000 0.851 84 D CB -0.332 40.470 40.800 0.004 0.000 1.152 84 D HN 0.300 8.630 8.370 -0.067 0.000 0.507 85 F N 3.939 123.922 119.950 0.055 0.000 2.602 85 F HA -0.259 4.396 4.527 0.214 0.000 0.367 85 F C 0.836 176.689 175.800 0.089 0.000 1.126 85 F CA 1.906 59.945 58.000 0.065 0.000 1.321 85 F CB 0.506 39.453 39.000 -0.088 0.000 1.094 85 F HN 0.176 8.522 8.300 0.076 0.000 0.594 86 K N 4.751 125.353 120.400 0.336 0.000 2.318 86 K HA 0.479 4.887 4.320 0.146 0.000 0.249 86 K C -1.234 175.464 176.600 0.163 0.000 0.942 86 K CA -2.985 53.416 56.287 0.190 0.000 0.808 86 K CB 1.160 33.739 32.500 0.132 0.000 1.189 86 K HN 0.170 8.710 8.250 0.484 0.000 0.428 87 P HA -0.027 4.432 4.420 0.066 0.000 0.217 87 P C 0.094 177.435 177.300 0.068 0.000 1.151 87 P CA 1.664 64.807 63.100 0.070 0.000 0.828 87 P CB 0.600 32.327 31.700 0.045 0.000 0.788 88 R N -2.511 118.028 120.500 0.064 0.000 2.119 88 R HA -0.238 4.127 4.340 0.042 0.000 0.246 88 R C 0.256 176.594 176.300 0.064 0.000 1.146 88 R CA 1.340 57.471 56.100 0.052 0.000 0.962 88 R CB -0.188 30.137 30.300 0.042 0.000 0.863 88 R HN -0.130 8.179 8.270 0.064 0.000 0.442 89 D N -2.224 118.234 120.400 0.096 0.000 2.175 89 D HA 0.086 4.779 4.640 0.087 0.000 0.248 89 D C -1.144 175.239 176.300 0.138 0.000 1.047 89 D CA -0.600 53.471 54.000 0.119 0.000 0.883 89 D CB 1.627 42.519 40.800 0.153 0.000 1.180 89 D HN -0.579 7.848 8.370 0.113 0.011 0.438 90 E N 1.246 121.515 120.200 0.115 0.000 2.398 90 E HA -0.092 4.301 4.350 0.072 0.000 0.263 90 E C -0.721 175.952 176.600 0.122 0.000 1.046 90 E CA 0.448 56.906 56.400 0.095 0.000 0.908 90 E CB 0.968 30.713 29.700 0.075 0.000 0.963 90 E HN 0.177 8.599 8.360 0.102 0.000 0.431 91 L N 0.839 122.100 121.223 0.063 0.000 2.356 91 L HA 0.351 4.849 4.340 0.081 -0.110 0.277 91 L C 0.045 176.920 176.870 0.007 0.000 0.996 91 L CA -0.957 53.895 54.840 0.019 0.000 0.822 91 L CB 1.657 43.650 42.059 -0.109 0.000 1.256 91 L HN 0.059 8.311 8.230 0.037 0.000 0.413 92 G N 3.313 112.143 108.800 0.051 0.000 2.319 92 G HA2 0.361 4.346 3.960 0.042 0.000 0.308 92 G HA3 0.361 4.384 3.960 0.105 0.000 0.308 92 G C -1.821 173.112 174.900 0.054 0.000 1.117 92 G CA -0.889 44.250 45.100 0.065 0.000 0.903 92 G HN 0.342 8.689 8.290 0.094 0.000 0.436 93 I N 5.147 125.727 120.570 0.017 0.000 2.428 93 I HA -0.039 4.117 4.170 -0.024 0.000 0.289 93 I C 0.184 176.336 176.117 0.060 0.000 1.019 93 I CA -0.388 60.913 61.300 0.003 0.000 1.351 93 I CB 0.771 38.748 38.000 -0.039 0.000 1.412 93 I HN 0.165 8.381 8.210 0.010 0.000 0.513 94 C N 8.306 127.666 119.300 0.100 0.000 2.349 94 C HA 0.431 4.953 4.460 0.103 0.000 0.361 94 C C -0.593 174.429 174.990 0.054 0.000 1.189 94 C CA -2.881 56.209 59.018 0.120 0.000 2.155 94 C CB 1.493 29.373 27.740 0.234 0.000 2.336 94 C HN 0.162 8.451 8.230 0.098 0.000 0.540 95 P HA -0.014 4.405 4.420 -0.003 0.000 0.239 95 P C -1.333 175.958 177.300 -0.015 0.000 1.184 95 P CA 1.260 64.366 63.100 0.011 0.000 0.760 95 P CB -0.603 31.109 31.700 0.019 0.000 0.884 96 C N -5.877 113.413 119.300 -0.016 0.000 2.548 96 C HA 0.290 4.689 4.460 -0.101 0.000 0.297 96 C C -0.249 174.536 174.990 -0.340 0.000 1.422 96 C CA -2.417 56.536 59.018 -0.107 0.000 1.785 96 C CB -0.703 27.040 27.740 0.004 0.000 2.593 96 C HN -0.424 7.713 8.230 0.036 0.115 0.545 97 K N -0.797 119.471 120.400 -0.221 0.000 3.071 97 K HA -0.419 3.808 4.320 -0.155 0.000 0.262 97 K C -1.856 174.556 176.600 -0.314 0.000 0.977 97 K CA 1.297 57.431 56.287 -0.254 0.000 0.721 97 K CB -3.408 28.933 32.500 -0.265 0.000 1.293 97 K HN 0.040 8.139 8.250 -0.121 0.078 0.475 98 H N -2.511 116.526 119.070 -0.054 0.000 2.840 98 H HA 0.164 4.547 4.556 -0.288 0.000 0.340 98 H C -1.887 173.247 175.328 -0.323 0.000 1.004 98 H CA -1.314 54.631 56.048 -0.172 0.000 1.288 98 H CB 3.798 33.627 29.762 0.111 0.000 1.607 98 H HN -0.671 7.597 8.280 -0.008 0.007 0.522 99 A N 4.443 126.932 122.820 -0.553 0.000 2.312 99 A HA 0.717 5.089 4.320 -0.213 -0.179 0.326 99 A C -1.979 175.036 177.584 -0.948 0.000 1.172 99 A CA -1.403 50.295 52.037 -0.566 0.000 0.821 99 A CB 2.582 21.244 19.000 -0.564 0.000 1.166 99 A HN 0.469 8.285 8.150 -0.557 0.000 0.493 100 F N -1.891 118.039 119.950 -0.034 0.000 2.664 100 F HA 0.264 5.024 4.527 0.389 0.000 0.317 100 F C -1.052 174.840 175.800 0.153 0.000 1.108 100 F CA -1.164 56.924 58.000 0.147 0.000 0.957 100 F CB 4.188 43.240 39.000 0.087 0.000 1.365 100 F HN -0.038 8.311 8.300 0.081 0.000 0.475 101 H N 1.625 120.995 119.070 0.500 0.000 2.886 101 H HA 0.107 4.846 4.556 0.305 0.000 0.329 101 H C 1.733 177.187 175.328 0.210 0.000 1.044 101 H CA 1.474 57.701 56.048 0.298 0.000 1.456 101 H CB 0.405 30.278 29.762 0.185 0.000 1.464 101 H HN 0.635 9.168 8.280 0.421 0.000 0.573 102 R N 5.686 126.356 120.500 0.282 0.000 2.174 102 R HA -0.454 3.988 4.340 0.171 0.000 0.253 102 R C 1.743 178.142 176.300 0.165 0.000 1.165 102 R CA 4.090 60.302 56.100 0.186 0.000 0.984 102 R CB -0.511 29.872 30.300 0.139 0.000 0.873 102 R HN -0.119 8.324 8.270 0.289 0.000 0.456 103 K N -1.997 118.506 120.400 0.173 0.000 2.044 103 K HA -0.093 4.287 4.320 0.101 0.000 0.204 103 K C 1.667 178.353 176.600 0.145 0.000 1.045 103 K CA 2.713 59.075 56.287 0.124 0.000 0.951 103 K CB -0.845 31.702 32.500 0.079 0.000 0.738 103 K HN -0.046 8.304 8.250 0.210 0.026 0.443 104 C N 0.277 119.692 119.300 0.192 0.000 2.398 104 C HA -0.230 4.324 4.460 0.156 0.000 0.276 104 C C 2.584 177.682 174.990 0.179 0.000 1.222 104 C CA 3.974 63.105 59.018 0.187 0.000 1.746 104 C CB -2.142 25.742 27.740 0.241 0.000 2.039 104 C HN -0.129 8.246 8.230 0.241 0.000 0.470 105 L N 0.212 121.540 121.223 0.175 0.000 1.948 105 L HA -0.395 3.977 4.340 0.055 0.000 0.212 105 L C 1.639 178.596 176.870 0.146 0.000 1.074 105 L CA 3.733 58.649 54.840 0.127 0.000 0.753 105 L CB -0.270 41.874 42.059 0.142 0.000 0.888 105 L HN 0.435 8.800 8.230 0.226 0.000 0.432 106 I N -1.828 118.816 120.570 0.123 0.000 2.147 106 I HA -0.736 3.481 4.170 0.078 0.000 0.245 106 I C 2.267 178.435 176.117 0.085 0.000 1.059 106 I CA 3.964 65.319 61.300 0.091 0.000 1.320 106 I CB -0.467 37.580 38.000 0.078 0.000 1.021 106 I HN -0.750 7.538 8.210 0.130 0.000 0.415 107 K N -2.361 118.101 120.400 0.105 0.000 1.973 107 K HA -0.302 4.049 4.320 0.052 0.000 0.210 107 K C 2.415 179.077 176.600 0.103 0.000 1.045 107 K CA 2.514 58.856 56.287 0.091 0.000 0.937 107 K CB -0.566 31.996 32.500 0.103 0.000 0.721 107 K HN -0.144 8.177 8.250 0.118 -0.000 0.438 108 W N 1.250 122.532 121.300 -0.030 0.000 2.321 108 W HA -0.377 4.257 4.660 -0.044 0.000 0.285 108 W C 1.987 178.471 176.519 -0.058 0.000 1.213 108 W CA 3.037 60.349 57.345 -0.056 0.000 1.205 108 W CB -0.077 29.322 29.460 -0.102 0.000 1.134 108 W HN 0.223 8.483 8.180 0.307 0.104 0.549 109 L N -3.077 118.178 121.223 0.054 0.000 2.093 109 L HA -0.327 4.182 4.340 -0.050 -0.199 0.208 109 L C 1.695 178.502 176.870 -0.104 0.000 1.085 109 L CA 2.756 57.579 54.840 -0.028 0.000 0.755 109 L CB -0.337 41.746 42.059 0.039 0.000 0.904 109 L HN 0.287 8.475 8.230 0.145 0.129 0.435 110 E N -2.567 117.584 120.200 -0.081 0.000 2.031 110 E HA -0.252 4.059 4.350 -0.067 0.000 0.193 110 E C 2.284 178.795 176.600 -0.148 0.000 0.994 110 E CA 2.779 59.127 56.400 -0.086 0.000 0.800 110 E CB 0.213 29.883 29.700 -0.050 0.000 0.752 110 E HN -0.022 8.179 8.360 -0.038 0.136 0.447 111 V N -6.821 112.962 119.914 -0.218 0.000 2.591 111 V HA -0.087 3.915 4.120 -0.197 0.000 0.249 111 V C 0.883 176.736 176.094 -0.401 0.000 1.053 111 V CA 1.712 63.843 62.300 -0.282 0.000 1.068 111 V CB 0.481 32.121 31.823 -0.305 0.000 0.689 111 V HN -0.824 7.244 8.190 -0.204 0.000 0.462 112 R N -0.118 120.034 120.500 -0.580 0.000 2.569 112 R HA 0.157 4.273 4.340 -0.373 0.000 0.293 112 R C -1.097 174.959 176.300 -0.407 0.000 1.186 112 R CA -0.738 55.007 56.100 -0.592 0.000 0.956 112 R CB 2.063 31.763 30.300 -1.000 0.000 1.196 112 R HN -0.014 7.791 8.270 -0.597 0.107 0.444 113 K N 6.163 126.451 120.400 -0.187 0.000 3.322 113 K HA -0.133 4.214 4.320 -0.054 -0.059 0.291 113 K C -1.681 174.919 176.600 -0.001 0.000 1.131 113 K CA 0.659 56.904 56.287 -0.070 0.000 1.185 113 K CB -1.706 30.766 32.500 -0.046 0.000 1.338 113 K HN 0.565 8.713 8.250 -0.171 0.000 0.380 114 V N -8.005 111.941 119.914 0.054 0.000 3.181 114 V HA 0.480 4.782 4.120 0.109 -0.117 0.308 114 V C -1.573 174.712 176.094 0.318 0.000 1.214 114 V CA -3.144 59.249 62.300 0.154 0.000 1.053 114 V CB 3.695 35.594 31.823 0.127 0.000 1.069 114 V HN -0.259 7.812 8.190 -0.007 0.115 0.441 115 C N 2.001 121.412 119.300 0.185 0.000 2.499 115 C HA 0.377 4.751 4.460 -0.143 0.000 0.386 115 C C -0.818 174.175 174.990 0.005 0.000 1.293 115 C CA -2.386 56.655 59.018 0.037 0.000 1.884 115 C CB 0.108 27.923 27.740 0.124 0.000 2.509 115 C HN 0.207 8.529 8.230 0.153 0.000 0.566 116 P HA -0.004 4.318 4.420 -0.163 0.000 0.239 116 P C -1.313 175.853 177.300 -0.224 0.000 1.184 116 P CA 1.746 64.556 63.100 -0.484 0.000 0.760 116 P CB -0.263 30.641 31.700 -1.326 0.000 0.884 117 L N -2.818 118.333 121.223 -0.121 0.000 2.783 117 L HA 0.117 4.385 4.340 -0.120 0.000 0.174 117 L C 1.197 178.066 176.870 -0.001 0.000 1.235 117 L CA 1.258 56.020 54.840 -0.130 0.000 0.862 117 L CB 0.825 42.595 42.059 -0.482 0.000 1.249 117 L HN -0.403 7.654 8.230 -0.093 0.118 0.518 118 C N -3.542 115.836 119.300 0.130 0.000 2.464 118 C HA 0.062 4.620 4.460 0.163 0.000 0.278 118 C C 0.850 175.914 174.990 0.124 0.000 1.375 118 C CA -0.346 58.786 59.018 0.189 0.000 1.761 118 C CB 0.579 28.488 27.740 0.281 0.000 1.944 118 C HN 0.198 8.534 8.230 0.176 0.000 0.509 119 N N 0.720 119.493 118.700 0.121 0.000 2.816 119 N HA -0.407 4.582 4.740 0.143 -0.164 0.247 119 N C -1.579 173.992 175.510 0.101 0.000 1.100 119 N CA 0.910 54.030 53.050 0.116 0.000 0.687 119 N CB -1.932 36.613 38.487 0.097 0.000 1.003 119 N HN -0.120 8.336 8.380 0.126 0.000 0.554 120 M N -0.181 119.484 119.600 0.108 0.000 2.404 120 M HA 0.479 5.000 4.480 0.068 0.000 0.338 120 M C -2.362 173.983 176.300 0.075 0.000 1.150 120 M CA -2.243 53.107 55.300 0.083 0.000 1.016 120 M CB 2.088 34.737 32.600 0.081 0.000 1.672 120 M HN -0.561 7.807 8.290 0.130 0.000 0.448 121 P HA 0.073 4.518 4.420 0.041 0.000 0.269 121 P C -1.175 176.149 177.300 0.041 0.000 1.263 121 P CA -0.587 62.538 63.100 0.041 0.000 0.813 121 P CB -0.698 31.018 31.700 0.027 0.000 0.868 122 V N 6.380 126.321 119.914 0.046 0.000 2.220 122 V HA 0.087 4.231 4.120 0.039 0.000 0.265 122 V C -1.126 174.988 176.094 0.033 0.000 1.078 122 V CA -0.752 61.575 62.300 0.044 0.000 0.872 122 V CB -1.632 30.228 31.823 0.060 0.000 1.121 122 V HN -0.199 8.021 8.190 0.050 0.000 0.460 123 L N 3.045 124.282 121.223 0.023 0.000 2.433 123 L HA 0.149 4.499 4.340 0.016 0.000 0.200 123 L C 0.215 177.094 176.870 0.016 0.000 1.059 123 L CA 0.334 55.184 54.840 0.016 0.000 0.835 123 L CB 1.298 43.362 42.059 0.009 0.000 1.076 123 L HN 0.160 8.403 8.230 0.023 0.000 0.481 124 Q N -0.296 119.513 119.800 0.016 0.000 2.353 124 Q HA 0.100 4.449 4.340 0.014 0.000 0.268 124 Q C -0.758 175.252 176.000 0.016 0.000 1.045 124 Q CA -1.132 54.679 55.803 0.014 0.000 0.811 124 Q CB 1.208 29.952 28.738 0.010 0.000 1.305 124 Q HN -0.409 7.871 8.270 0.016 0.000 0.447 125 L N 4.041 125.273 121.223 0.016 0.000 2.433 125 L HA -0.002 4.349 4.340 0.018 0.000 0.284 125 L C 0.069 176.946 176.870 0.011 0.000 1.120 125 L CA -0.160 54.689 54.840 0.015 0.000 0.879 125 L CB -0.555 41.513 42.059 0.015 0.000 1.232 125 L HN 0.534 8.773 8.230 0.015 0.000 0.454 126 A N 4.468 127.294 122.820 0.010 0.000 1.908 126 A HA -0.240 4.084 4.320 0.007 0.000 0.218 126 A C 0.040 177.627 177.584 0.005 0.000 1.181 126 A CA 1.421 53.462 52.037 0.007 0.000 0.627 126 A CB 0.099 19.103 19.000 0.007 0.000 0.818 126 A HN 0.259 8.416 8.150 0.012 0.000 0.445 127 Q N -0.999 118.804 119.800 0.005 0.000 2.333 127 Q HA -0.132 4.208 4.340 0.001 0.000 0.299 127 Q C -0.469 175.533 176.000 0.003 0.000 1.067 127 Q CA -0.120 55.685 55.803 0.003 0.000 0.943 127 Q CB 0.670 29.409 28.738 0.002 0.000 1.233 127 Q HN -0.143 8.131 8.270 0.006 0.000 0.401 128 L N 6.404 127.628 121.223 0.002 0.000 2.375 128 L HA 0.082 4.424 4.340 0.003 0.000 0.276 128 L C 0.117 176.989 176.870 0.002 0.000 1.162 128 L CA 0.324 55.166 54.840 0.002 0.000 0.991 128 L CB -0.816 41.244 42.059 0.001 0.000 1.315 128 L HN 0.565 8.796 8.230 0.001 0.000 0.431 129 S N 2.243 117.945 115.700 0.003 0.000 2.355 129 S HA 0.016 4.488 4.470 0.002 0.000 0.216 129 S C 0.705 175.307 174.600 0.004 0.000 1.037 129 S CA 1.212 59.414 58.200 0.003 0.000 0.955 129 S CB 0.770 63.973 63.200 0.005 0.000 0.877 129 S HN 0.004 8.317 8.310 0.004 0.000 0.488 130 G N -0.285 108.517 108.800 0.004 0.000 2.694 130 G HA2 0.437 4.399 3.960 0.003 0.000 0.290 130 G HA3 0.437 4.400 3.960 0.005 0.000 0.290 130 G C -2.751 172.152 174.900 0.004 0.000 1.386 130 G CA -0.849 44.253 45.100 0.004 0.000 0.872 130 G HN -0.395 7.898 8.290 0.005 0.000 0.475 131 P HA 0.064 4.486 4.420 0.003 0.000 0.244 131 P C -0.485 176.818 177.300 0.004 0.000 1.211 131 P CA 0.102 63.204 63.100 0.004 0.000 0.760 131 P CB 0.445 32.147 31.700 0.003 0.000 0.961 132 S N 0.814 116.517 115.700 0.005 0.000 3.544 132 S HA 0.052 4.525 4.470 0.005 0.000 0.227 132 S C -0.766 173.837 174.600 0.006 0.000 1.387 132 S CA 0.200 58.403 58.200 0.006 0.000 1.182 132 S CB -1.527 61.676 63.200 0.007 0.000 1.243 132 S HN 0.006 8.189 8.310 0.005 0.130 0.467 133 S N 1.776 117.479 115.700 0.005 0.000 2.619 133 S HA 0.171 4.644 4.470 0.005 0.000 0.280 133 S C -1.435 173.167 174.600 0.004 0.000 1.150 133 S CA -0.059 58.144 58.200 0.005 0.000 0.978 133 S CB 1.300 64.503 63.200 0.005 0.000 1.041 133 S HN -0.187 8.022 8.310 0.004 0.103 0.485 134 G N 0.000 108.802 108.800 0.004 0.000 0.000 134 G HA2 0.000 nan 3.960 nan 0.000 0.000 134 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 134 G CA 0.000 45.102 45.100 0.003 0.000 0.000 134 G HN 0.000 8.293 8.290 0.004 0.000 0.000