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 3fnv_1_A DATA FIRST_RESID 68 DATA SEQUENCE DSLINLKIQK ENPKVVNEIN IEDLSLTKAA YCRCWRSKTF PACDGSHNKH DATA SEQUENCE NELTGDNVGP LILKKKE 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 68 D HA 0.000 nan 4.640 nan 0.000 0.175 68 D C 0.000 176.288 176.300 -0.019 0.000 2.045 68 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 68 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 69 S N -0.321 115.367 115.700 -0.018 0.000 2.621 69 S HA 0.808 5.279 4.470 0.000 0.000 0.302 69 S C 0.023 174.600 174.600 -0.039 0.000 1.093 69 S CA -0.594 57.593 58.200 -0.021 0.000 1.017 69 S CB 1.731 64.927 63.200 -0.006 0.000 1.077 69 S HN 0.487 nan 8.310 nan 0.000 0.517 70 L N 2.043 123.236 121.223 -0.050 0.000 2.439 70 L HA 0.279 4.619 4.340 0.000 0.000 0.269 70 L C 0.999 177.812 176.870 -0.095 0.000 1.179 70 L CA -0.288 54.499 54.840 -0.088 0.000 0.828 70 L CB 0.139 42.143 42.059 -0.092 0.000 1.106 70 L HN 0.770 nan 8.230 nan 0.000 0.467 71 I N 0.865 121.334 120.570 -0.169 0.000 2.685 71 I HA -0.033 4.137 4.170 0.000 0.000 0.251 71 I C 0.836 176.799 176.117 -0.258 0.000 1.102 71 I CA 0.394 61.578 61.300 -0.192 0.000 1.442 71 I CB 0.106 37.948 38.000 -0.263 0.000 1.194 71 I HN 0.627 nan 8.210 nan 0.000 0.448 72 N N 1.458 119.894 118.700 -0.439 0.000 2.420 72 N HA 0.209 4.949 4.740 0.000 0.000 0.249 72 N C 0.351 175.744 175.510 -0.196 0.000 1.033 72 N CA 0.176 52.995 53.050 -0.385 0.000 0.944 72 N CB 0.938 38.979 38.487 -0.743 0.000 1.113 72 N HN 0.148 nan 8.380 nan 0.000 0.502 73 L N 2.593 123.759 121.223 -0.094 0.000 2.249 73 L HA 0.186 4.526 4.340 0.000 0.000 0.207 73 L C 1.330 178.171 176.870 -0.049 0.000 1.090 73 L CA 0.720 55.525 54.840 -0.060 0.000 0.802 73 L CB 0.054 42.100 42.059 -0.022 0.000 0.947 73 L HN 0.536 nan 8.230 nan 0.000 0.453 74 K N -0.822 119.553 120.400 -0.040 0.000 2.558 74 K HA 0.335 4.655 4.320 0.000 0.000 0.215 74 K C 0.125 176.708 176.600 -0.028 0.000 1.298 74 K CA -0.132 56.138 56.287 -0.028 0.000 1.008 74 K CB 1.307 33.800 32.500 -0.013 0.000 1.073 74 K HN 0.046 nan 8.250 nan 0.000 0.606 75 I N 2.860 123.408 120.570 -0.038 0.000 2.379 75 I HA 0.005 4.175 4.170 0.000 0.000 0.290 75 I C 0.110 176.230 176.117 0.004 0.000 1.063 75 I CA 0.198 61.477 61.300 -0.036 0.000 1.351 75 I CB 0.716 38.640 38.000 -0.127 0.000 1.410 75 I HN 0.249 nan 8.210 nan 0.000 0.505 76 Q N 4.561 124.374 119.800 0.021 0.000 2.439 76 Q HA -0.204 4.136 4.340 0.000 0.000 0.325 76 Q C 0.729 176.739 176.000 0.018 0.000 1.372 76 Q CA 0.156 55.983 55.803 0.039 0.000 0.909 76 Q CB -0.259 28.529 28.738 0.085 0.000 1.167 76 Q HN 0.549 nan 8.270 nan 0.000 0.418 77 K N 0.703 121.101 120.400 -0.003 0.000 2.362 77 K HA -0.142 4.178 4.320 0.000 0.000 0.200 77 K C 1.731 178.325 176.600 -0.010 0.000 1.046 77 K CA 1.266 57.542 56.287 -0.019 0.000 0.952 77 K CB 0.086 32.570 32.500 -0.027 0.000 0.753 77 K HN 0.588 nan 8.250 nan 0.000 0.466 78 E N 0.482 120.684 120.200 0.002 0.000 2.427 78 E HA -0.109 4.242 4.350 0.000 0.000 0.196 78 E C 0.147 176.753 176.600 0.010 0.000 1.028 78 E CA 0.354 56.757 56.400 0.005 0.000 0.864 78 E CB -0.417 29.289 29.700 0.010 0.000 0.813 78 E HN -0.028 nan 8.360 nan 0.000 0.514 79 N N 1.940 120.650 118.700 0.017 0.000 2.422 79 N HA 0.148 4.888 4.740 0.000 0.000 0.266 79 N C -1.962 173.556 175.510 0.014 0.000 1.007 79 N CA -2.189 50.877 53.050 0.027 0.000 0.941 79 N CB 1.691 40.209 38.487 0.052 0.000 1.115 79 N HN -0.238 nan 8.380 nan 0.000 0.492 80 P HA -0.016 nan 4.420 nan 0.000 0.223 80 P C -0.621 176.678 177.300 -0.002 0.000 1.151 80 P CA 1.088 64.187 63.100 -0.002 0.000 0.787 80 P CB 0.310 32.011 31.700 0.001 0.000 0.788 81 K N -0.290 120.124 120.400 0.023 0.000 2.690 81 K HA 0.274 4.594 4.320 0.000 0.000 0.264 81 K C -1.548 175.110 176.600 0.098 0.000 1.040 81 K CA -0.460 55.852 56.287 0.041 0.000 0.946 81 K CB 1.421 33.943 32.500 0.036 0.000 1.268 81 K HN -0.383 nan 8.250 nan 0.000 0.473 82 V N 4.622 124.632 119.914 0.160 0.000 2.405 82 V HA 0.229 4.350 4.120 0.000 0.000 0.264 82 V C -0.216 176.067 176.094 0.315 0.000 1.048 82 V CA -0.420 62.046 62.300 0.276 0.000 0.966 82 V CB 0.929 33.020 31.823 0.446 0.000 1.015 82 V HN 0.429 nan 8.190 nan 0.000 0.477 83 V N 5.160 125.197 119.914 0.205 0.000 2.540 83 V HA 0.465 4.585 4.120 0.000 0.000 0.302 83 V C -0.282 175.879 176.094 0.113 0.000 1.035 83 V CA -0.800 61.592 62.300 0.153 0.000 0.873 83 V CB 2.102 33.984 31.823 0.098 0.000 0.992 83 V HN 0.920 nan 8.190 nan 0.000 0.428 84 N N 1.695 120.438 118.700 0.071 0.000 2.342 84 N HA 0.493 5.233 4.740 0.000 0.000 0.293 84 N C -0.959 174.538 175.510 -0.021 0.000 1.026 84 N CA -0.544 52.520 53.050 0.024 0.000 0.857 84 N CB 2.073 40.548 38.487 -0.019 0.000 1.256 84 N HN 0.561 nan 8.380 nan 0.000 0.484 85 E N 1.371 121.559 120.200 -0.020 0.000 2.216 85 E HA 0.400 4.750 4.350 0.000 0.000 0.279 85 E C -0.365 176.194 176.600 -0.069 0.000 0.997 85 E CA -0.621 55.752 56.400 -0.045 0.000 0.817 85 E CB 1.506 31.193 29.700 -0.023 0.000 1.096 85 E HN 0.318 nan 8.360 nan 0.000 0.393 86 I N 2.512 123.013 120.570 -0.116 0.000 2.389 86 I HA 0.310 4.480 4.170 0.000 0.000 0.288 86 I C -0.223 175.836 176.117 -0.096 0.000 0.999 86 I CA -1.460 59.757 61.300 -0.139 0.000 1.129 86 I CB 1.079 38.900 38.000 -0.298 0.000 1.288 86 I HN 0.515 nan 8.210 nan 0.000 0.444 87 N N 6.706 125.370 118.700 -0.060 0.000 2.439 87 N HA 0.199 4.940 4.740 0.000 0.000 0.243 87 N C 1.329 176.812 175.510 -0.046 0.000 1.088 87 N CA -0.478 52.545 53.050 -0.044 0.000 0.940 87 N CB 1.071 39.543 38.487 -0.026 0.000 1.180 87 N HN 0.381 nan 8.380 nan 0.000 0.505 88 I N 2.266 122.802 120.570 -0.056 0.000 2.194 88 I HA -0.276 3.894 4.170 0.000 0.000 0.246 88 I C 2.698 178.796 176.117 -0.032 0.000 1.093 88 I CA 1.503 62.772 61.300 -0.052 0.000 1.355 88 I CB -1.387 36.581 38.000 -0.052 0.000 1.046 88 I HN 0.707 nan 8.210 nan 0.000 0.413 89 E N 0.441 120.625 120.200 -0.026 0.000 2.331 89 E HA -0.175 4.175 4.350 0.000 0.000 0.199 89 E C 1.615 178.207 176.600 -0.013 0.000 1.008 89 E CA 1.521 57.910 56.400 -0.018 0.000 0.843 89 E CB -1.460 28.231 29.700 -0.015 0.000 0.761 89 E HN 0.740 nan 8.360 nan 0.000 0.507 90 D N -0.485 119.907 120.400 -0.013 0.000 2.395 90 D HA 0.470 5.111 4.640 0.000 0.000 0.213 90 D C 0.910 177.209 176.300 -0.001 0.000 1.110 90 D CA -0.376 53.620 54.000 -0.007 0.000 0.835 90 D CB -0.298 40.499 40.800 -0.005 0.000 0.965 90 D HN 0.411 nan 8.370 nan 0.000 0.505 91 L N 0.547 121.768 121.223 -0.003 0.000 2.559 91 L HA 0.382 4.723 4.340 0.000 0.000 0.274 91 L C 2.219 179.093 176.870 0.007 0.000 1.205 91 L CA 0.429 55.273 54.840 0.007 0.000 0.907 91 L CB 1.243 43.304 42.059 0.003 0.000 1.153 91 L HN 0.319 nan 8.230 nan 0.000 0.490 92 S N 4.827 120.534 115.700 0.011 0.000 2.456 92 S HA 0.248 4.718 4.470 0.000 0.000 0.224 92 S C 0.740 175.343 174.600 0.005 0.000 1.035 92 S CA 0.149 58.353 58.200 0.006 0.000 0.940 92 S CB 0.052 63.255 63.200 0.005 0.000 0.799 92 S HN 0.445 nan 8.310 nan 0.000 0.508 93 L N 1.944 123.172 121.223 0.009 0.000 2.375 93 L HA 0.279 4.619 4.340 0.000 0.000 0.271 93 L C 1.880 178.755 176.870 0.009 0.000 1.107 93 L CA -0.206 54.639 54.840 0.008 0.000 0.806 93 L CB 1.428 43.492 42.059 0.010 0.000 1.146 93 L HN 0.307 nan 8.230 nan 0.000 0.447 94 T N -1.889 112.668 114.554 0.006 0.000 3.035 94 T HA -0.054 4.297 4.350 0.000 0.000 0.268 94 T C 0.523 175.228 174.700 0.007 0.000 1.109 94 T CA 0.537 62.640 62.100 0.004 0.000 1.119 94 T CB -0.017 68.852 68.868 0.002 0.000 0.900 94 T HN 0.522 nan 8.240 nan 0.000 0.503 95 K N 0.427 120.833 120.400 0.011 0.000 2.601 95 K HA 0.635 4.955 4.320 0.000 0.000 0.249 95 K C -1.951 174.663 176.600 0.024 0.000 0.966 95 K CA -0.740 55.556 56.287 0.015 0.000 0.827 95 K CB 1.866 34.372 32.500 0.010 0.000 1.178 95 K HN 0.171 nan 8.250 nan 0.000 0.437 96 A N 2.766 125.615 122.820 0.047 0.000 2.359 96 A HA 0.799 5.120 4.320 0.000 0.000 0.303 96 A C -1.280 176.372 177.584 0.115 0.000 1.066 96 A CA -0.673 51.410 52.037 0.077 0.000 0.730 96 A CB 1.613 20.705 19.000 0.153 0.000 1.211 96 A HN 0.720 nan 8.150 nan 0.000 0.439 97 A N 1.869 124.708 122.820 0.030 0.000 2.292 97 A HA 0.728 5.048 4.320 0.000 0.000 0.319 97 A C -1.250 176.271 177.584 -0.106 0.000 1.206 97 A CA -0.273 51.774 52.037 0.016 0.000 0.835 97 A CB 0.336 19.324 19.000 -0.021 0.000 1.164 97 A HN 0.764 nan 8.150 nan 0.000 0.505 98 Y N 0.794 121.019 120.300 -0.125 0.000 2.364 98 Y HA 0.382 4.933 4.550 0.001 0.000 0.340 98 Y C 0.672 176.449 175.900 -0.204 0.000 0.975 98 Y CA -0.272 57.712 58.100 -0.194 0.000 1.089 98 Y CB 1.772 40.107 38.460 -0.209 0.000 1.192 98 Y HN 0.819 nan 8.280 nan 0.000 0.454 99 C N 4.728 123.888 119.300 -0.233 0.000 2.648 99 C HA 0.217 4.677 4.460 0.000 0.000 0.419 99 C C 1.101 175.997 174.990 -0.157 0.000 1.352 99 C CA -0.150 58.771 59.018 -0.162 0.000 1.816 99 C CB -0.453 27.221 27.740 -0.109 0.000 2.598 99 C HN 0.982 nan 8.230 nan 0.000 0.598 100 R N 3.334 123.789 120.500 -0.075 0.000 2.565 100 R HA 0.141 4.481 4.340 0.000 0.000 0.347 100 R C 1.119 177.466 176.300 0.078 0.000 1.010 100 R CA 0.358 56.448 56.100 -0.017 0.000 1.126 100 R CB -0.039 30.271 30.300 0.017 0.000 1.331 100 R HN 0.949 nan 8.270 nan 0.000 0.552 101 C N -2.825 116.506 119.300 0.052 0.000 3.230 101 C HA 0.269 4.730 4.460 0.000 0.000 0.300 101 C C 0.299 175.414 174.990 0.207 0.000 1.292 101 C CA -0.679 58.395 59.018 0.092 0.000 1.707 101 C CB -0.712 27.041 27.740 0.021 0.000 2.181 101 C HN 0.717 nan 8.230 nan 0.000 0.655 102 W N 1.187 122.509 121.300 0.036 0.000 3.750 102 W HA -0.160 4.500 4.660 -0.000 0.000 0.329 102 W C 1.194 177.621 176.519 -0.154 0.000 1.247 102 W CA 0.737 57.986 57.345 -0.160 0.000 0.698 102 W CB -1.923 27.404 29.460 -0.222 0.000 2.324 102 W HN 0.358 nan 8.180 nan 0.000 1.357 103 R N -0.712 119.835 120.500 0.078 0.000 2.469 103 R HA 0.200 4.540 4.340 0.000 0.000 0.250 103 R C 1.036 177.378 176.300 0.069 0.000 0.909 103 R CA 0.401 56.538 56.100 0.062 0.000 1.050 103 R CB 0.298 30.640 30.300 0.069 0.000 1.256 103 R HN 0.084 nan 8.270 nan 0.000 0.550 104 S N 1.736 117.504 115.700 0.114 0.000 2.549 104 S HA 0.028 4.499 4.470 0.000 0.000 0.286 104 S C 1.111 175.767 174.600 0.093 0.000 1.314 104 S CA -0.091 58.172 58.200 0.105 0.000 1.062 104 S CB 0.609 63.880 63.200 0.118 0.000 0.865 104 S HN -0.020 nan 8.310 nan 0.000 0.498 105 K N 2.595 123.025 120.400 0.051 0.000 2.486 105 K HA 0.005 4.325 4.320 0.000 0.000 0.194 105 K C 1.559 178.183 176.600 0.040 0.000 1.033 105 K CA 0.857 57.169 56.287 0.041 0.000 1.004 105 K CB -0.507 32.006 32.500 0.021 0.000 0.798 105 K HN 0.817 nan 8.250 nan 0.000 0.495 106 T N -2.404 112.165 114.554 0.026 0.000 3.215 106 T HA 0.200 4.550 4.350 0.000 0.000 0.271 106 T C 0.256 174.939 174.700 -0.029 0.000 1.012 106 T CA -0.742 61.350 62.100 -0.013 0.000 0.899 106 T CB -0.731 68.099 68.868 -0.064 0.000 1.089 106 T HN -0.059 nan 8.240 nan 0.000 0.552 107 F N 4.460 124.344 119.950 -0.109 0.000 2.635 107 F HA 0.179 4.706 4.527 0.000 0.000 0.379 107 F C -0.866 174.864 175.800 -0.117 0.000 1.094 107 F CA -1.521 56.391 58.000 -0.146 0.000 1.300 107 F CB 0.935 39.859 39.000 -0.127 0.000 1.035 107 F HN 0.052 nan 8.300 nan 0.000 0.581 108 P HA 0.071 nan 4.420 nan 0.000 0.245 108 P C -0.334 176.414 177.300 -0.921 0.000 1.212 108 P CA 0.390 62.749 63.100 -1.236 0.000 0.774 108 P CB -0.212 31.094 31.700 -0.657 0.000 0.999 109 A N 0.330 122.708 122.820 -0.736 0.000 2.386 109 A HA 0.226 4.547 4.320 0.000 0.000 0.248 109 A C 0.283 177.620 177.584 -0.411 0.000 1.082 109 A CA -0.329 51.252 52.037 -0.760 0.000 0.789 109 A CB -0.201 18.503 19.000 -0.494 0.000 1.025 109 A HN 0.388 nan 8.150 nan 0.000 0.490 110 C N 2.347 121.455 119.300 -0.320 0.000 2.415 110 C HA 0.522 4.982 4.460 0.000 0.000 0.369 110 C C 0.633 175.588 174.990 -0.057 0.000 1.279 110 C CA -0.016 58.938 59.018 -0.107 0.000 1.886 110 C CB -0.601 27.111 27.740 -0.047 0.000 2.468 110 C HN 0.841 nan 8.230 nan 0.000 0.553 111 D N 2.272 122.667 120.400 -0.007 0.000 2.462 111 D HA 0.225 4.865 4.640 0.000 0.000 0.221 111 D C 1.259 177.548 176.300 -0.019 0.000 1.173 111 D CA 0.481 54.471 54.000 -0.017 0.000 0.831 111 D CB -0.232 40.556 40.800 -0.021 0.000 1.001 111 D HN 1.248 nan 8.370 nan 0.000 0.499 112 G N 0.144 108.941 108.800 -0.004 0.000 2.176 112 G HA2 -0.354 3.607 3.960 0.000 0.000 0.253 112 G HA3 -0.354 3.607 3.960 0.000 0.000 0.253 112 G C 1.248 175.951 174.900 -0.328 0.000 0.979 112 G CA 0.406 45.376 45.100 -0.216 0.000 0.641 112 G HN 0.312 nan 8.290 nan 0.000 0.530 113 S N 0.695 116.326 115.700 -0.114 0.000 2.469 113 S HA -0.088 4.382 4.470 0.000 0.000 0.238 113 S C 2.063 176.652 174.600 -0.018 0.000 0.998 113 S CA 1.342 59.513 58.200 -0.050 0.000 0.957 113 S CB -0.478 62.739 63.200 0.027 0.000 0.764 113 S HN 0.913 nan 8.310 nan 0.000 0.514 114 H N 1.496 120.607 119.070 0.068 0.000 2.422 114 H HA 0.032 4.589 4.556 0.001 0.000 0.298 114 H C 1.404 176.805 175.328 0.123 0.000 1.098 114 H CA 1.212 57.324 56.048 0.106 0.000 1.315 114 H CB -0.553 29.254 29.762 0.075 0.000 1.382 114 H HN 0.324 nan 8.280 nan 0.000 0.523 115 N N 0.959 119.478 118.700 -0.302 0.000 2.142 115 N HA -0.138 4.602 4.740 0.000 0.000 0.186 115 N C 2.142 177.639 175.510 -0.023 0.000 1.023 115 N CA 1.309 54.286 53.050 -0.121 0.000 0.852 115 N CB -0.232 38.136 38.487 -0.198 0.000 0.998 115 N HN 0.312 nan 8.380 nan 0.000 0.424 116 K N 0.499 120.886 120.400 -0.022 0.000 2.057 116 K HA -0.144 4.176 4.320 0.000 0.000 0.206 116 K C 2.092 178.721 176.600 0.048 0.000 1.050 116 K CA 1.390 57.684 56.287 0.011 0.000 0.935 116 K CB -0.642 31.865 32.500 0.011 0.000 0.715 116 K HN 0.516 nan 8.250 nan 0.000 0.439 117 H N 0.951 120.035 119.070 0.023 0.000 2.319 117 H HA -0.028 4.528 4.556 0.000 0.000 0.299 117 H C 1.983 177.341 175.328 0.049 0.000 1.092 117 H CA 2.484 58.560 56.048 0.048 0.000 1.302 117 H CB -0.284 29.526 29.762 0.080 0.000 1.373 117 H HN 0.350 nan 8.280 nan 0.000 0.497 118 N N -0.016 118.677 118.700 -0.013 0.000 2.166 118 N HA -0.142 4.599 4.740 0.000 0.000 0.186 118 N C 2.218 177.677 175.510 -0.085 0.000 1.019 118 N CA 1.688 54.703 53.050 -0.058 0.000 0.856 118 N CB -0.628 37.909 38.487 0.083 0.000 0.993 118 N HN 0.791 nan 8.380 nan 0.000 0.426 119 E N 1.471 121.642 120.200 -0.048 0.000 2.072 119 E HA -0.032 4.319 4.350 0.000 0.000 0.191 119 E C 2.119 178.682 176.600 -0.062 0.000 0.985 119 E CA 0.803 57.178 56.400 -0.041 0.000 0.801 119 E CB -0.788 28.899 29.700 -0.023 0.000 0.750 119 E HN 0.327 nan 8.360 nan 0.000 0.452 120 L N 0.696 121.870 121.223 -0.082 0.000 2.056 120 L HA -0.099 4.242 4.340 0.000 0.000 0.207 120 L C 2.810 179.616 176.870 -0.107 0.000 1.078 120 L CA 2.256 57.050 54.840 -0.076 0.000 0.749 120 L CB 0.052 42.079 42.059 -0.054 0.000 0.901 120 L HN 0.610 nan 8.230 nan 0.000 0.433 121 T N -5.103 109.329 114.554 -0.203 0.000 3.022 121 T HA 0.223 4.574 4.350 0.000 0.000 0.250 121 T C 1.313 175.936 174.700 -0.129 0.000 1.060 121 T CA 0.425 62.411 62.100 -0.190 0.000 1.013 121 T CB 0.644 69.312 68.868 -0.332 0.000 0.982 121 T HN 0.452 nan 8.240 nan 0.000 0.508 122 G N 1.249 109.980 108.800 -0.116 0.000 2.136 122 G HA2 -0.213 3.747 3.960 0.000 0.000 0.242 122 G HA3 -0.213 3.747 3.960 0.000 0.000 0.242 122 G C -0.178 174.698 174.900 -0.040 0.000 0.989 122 G CA 0.173 45.238 45.100 -0.059 0.000 0.682 122 G HN 0.667 nan 8.290 nan 0.000 0.522 123 D N 0.311 120.669 120.400 -0.070 0.000 2.447 123 D HA 0.455 5.096 4.640 0.000 0.000 0.265 123 D C 1.205 177.541 176.300 0.060 0.000 1.250 123 D CA 0.050 54.061 54.000 0.019 0.000 1.046 123 D CB 0.401 41.252 40.800 0.084 0.000 1.095 123 D HN 0.298 nan 8.370 nan 0.000 0.555 124 N N -0.302 118.458 118.700 0.100 0.000 2.475 124 N HA 0.070 4.811 4.740 0.000 0.000 0.272 124 N C -0.649 174.921 175.510 0.099 0.000 1.482 124 N CA -0.426 52.678 53.050 0.089 0.000 0.863 124 N CB -0.444 38.077 38.487 0.058 0.000 1.400 124 N HN 0.115 nan 8.380 nan 0.000 0.489 125 V N -1.959 118.043 119.914 0.147 0.000 2.732 125 V HA 0.997 5.117 4.120 0.000 0.000 0.297 125 V C 0.677 176.787 176.094 0.027 0.000 1.060 125 V CA -0.041 62.320 62.300 0.101 0.000 1.038 125 V CB 0.958 32.859 31.823 0.129 0.000 1.003 125 V HN 0.328 nan 8.190 nan 0.000 0.481 126 G N 2.838 111.585 108.800 -0.089 0.000 2.687 126 G HA2 0.748 4.708 3.960 0.000 0.000 0.291 126 G HA3 0.748 4.708 3.960 0.000 0.000 0.291 126 G C -3.235 171.508 174.900 -0.262 0.000 1.420 126 G CA -1.110 43.789 45.100 -0.335 0.000 0.796 126 G HN 0.744 nan 8.290 nan 0.000 0.485 127 P HA 0.418 nan 4.420 nan 0.000 0.276 127 P C -0.875 176.378 177.300 -0.078 0.000 1.261 127 P CA -0.545 62.456 63.100 -0.165 0.000 0.800 127 P CB 1.583 33.193 31.700 -0.151 0.000 1.066 128 L N 1.336 122.542 121.223 -0.028 0.000 2.275 128 L HA 0.423 4.763 4.340 0.000 0.000 0.288 128 L C -0.432 176.452 176.870 0.023 0.000 1.046 128 L CA -0.360 54.475 54.840 -0.008 0.000 0.805 128 L CB -0.029 42.025 42.059 -0.009 0.000 1.193 128 L HN 0.193 nan 8.230 nan 0.000 0.426 129 I N 6.266 126.841 120.570 0.007 0.000 2.362 129 I HA 0.315 4.485 4.170 0.000 0.000 0.289 129 I C -0.682 175.441 176.117 0.010 0.000 0.994 129 I CA -0.539 60.774 61.300 0.023 0.000 1.158 129 I CB 1.348 39.353 38.000 0.008 0.000 1.315 129 I HN 0.441 nan 8.210 nan 0.000 0.451 130 L N 7.121 128.357 121.223 0.022 0.000 2.275 130 L HA 0.499 4.839 4.340 0.000 0.000 0.288 130 L C -0.172 176.699 176.870 0.002 0.000 1.046 130 L CA -0.620 54.214 54.840 -0.010 0.000 0.805 130 L CB 0.862 42.898 42.059 -0.037 0.000 1.193 130 L HN 0.508 nan 8.230 nan 0.000 0.426 131 K N 3.632 124.028 120.400 -0.008 0.000 2.345 131 K HA 0.481 4.802 4.320 0.000 0.000 0.255 131 K C -0.814 175.781 176.600 -0.008 0.000 0.934 131 K CA -0.939 55.345 56.287 -0.004 0.000 0.801 131 K CB 2.825 35.323 32.500 -0.004 0.000 1.137 131 K HN 0.456 nan 8.250 nan 0.000 0.424 132 K N 1.456 121.853 120.400 -0.005 0.000 2.102 132 K HA 0.212 4.533 4.320 0.000 0.000 0.244 132 K C 0.328 176.925 176.600 -0.006 0.000 1.021 132 K CA -0.414 55.869 56.287 -0.007 0.000 0.913 132 K CB 0.424 32.921 32.500 -0.005 0.000 1.062 132 K HN 0.524 nan 8.250 nan 0.000 0.485 133 K N 1.575 121.970 120.400 -0.007 0.000 2.436 133 K HA 0.151 4.471 4.320 0.000 0.000 0.275 133 K C 0.529 177.126 176.600 -0.004 0.000 0.999 133 K CA 0.643 56.927 56.287 -0.006 0.000 0.980 133 K CB -0.637 31.859 32.500 -0.006 0.000 0.919 133 K HN 0.667 nan 8.250 nan 0.000 0.484 134 E N 0.000 120.198 120.200 -0.004 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 134 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440