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 3b83_1_C DATA FIRST_RESID 0 DATA SEQUENCE MLQPPFNIKV TNITLTTAVV TWQPPILPIE GILVTFGRKN DPSDETTVDL DATA SEQUENCE TSSITSLTLT NLEPNTTYEI RIVARNGQQY SPPVSTTFTT GSLEHHHHH 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.314 176.300 0.024 0.000 1.140 0 M CA 0.000 55.314 55.300 0.024 0.000 0.988 0 M CB 0.000 32.616 32.600 0.027 0.000 1.302 1 L N 2.474 123.713 121.223 0.026 0.000 2.453 1 L HA 0.345 4.685 4.340 -0.001 0.000 0.272 1 L C -0.102 176.789 176.870 0.036 0.000 1.182 1 L CA 0.794 55.647 54.840 0.022 0.000 0.858 1 L CB 0.653 42.717 42.059 0.008 0.000 1.120 1 L HN 0.698 nan 8.230 nan 0.000 0.474 2 Q N 6.642 126.467 119.800 0.041 0.000 2.300 2 Q HA 0.213 4.552 4.340 -0.001 0.000 0.280 2 Q C -2.183 173.870 176.000 0.088 0.000 1.033 2 Q CA -1.222 54.618 55.803 0.062 0.000 0.903 2 Q CB 0.620 29.399 28.738 0.067 0.000 1.195 2 Q HN 0.509 nan 8.270 nan 0.000 0.386 3 P HA 0.416 nan 4.420 nan 0.000 0.281 3 P C -2.682 174.745 177.300 0.212 0.000 1.281 3 P CA -1.953 61.224 63.100 0.127 0.000 0.811 3 P CB 0.484 32.250 31.700 0.110 0.000 1.154 4 P HA 0.338 nan 4.420 nan 0.000 0.276 4 P C -0.831 176.624 177.300 0.257 0.000 1.244 4 P CA 0.146 63.346 63.100 0.167 0.000 0.801 4 P CB 0.230 31.954 31.700 0.039 0.000 1.006 5 F N -2.082 117.955 119.950 0.145 0.000 2.715 5 F HA 0.515 5.041 4.527 -0.001 0.000 0.318 5 F C 0.090 175.967 175.800 0.129 0.000 1.141 5 F CA -1.331 56.735 58.000 0.110 0.000 0.950 5 F CB 0.811 39.856 39.000 0.076 0.000 1.374 5 F HN 0.381 nan 8.300 nan 0.000 0.477 6 N N 1.095 119.979 118.700 0.307 0.000 2.714 6 N HA -0.241 4.499 4.740 -0.001 0.000 0.253 6 N C -0.725 174.845 175.510 0.100 0.000 1.024 6 N CA 0.162 53.320 53.050 0.180 0.000 0.726 6 N CB -0.407 38.180 38.487 0.166 0.000 0.908 6 N HN 0.747 nan 8.380 nan 0.000 0.542 7 I N 0.864 121.516 120.570 0.137 0.000 2.634 7 I HA 0.095 4.264 4.170 -0.001 0.000 0.284 7 I C -0.183 176.000 176.117 0.110 0.000 1.124 7 I CA 0.287 61.681 61.300 0.157 0.000 1.417 7 I CB 0.355 38.446 38.000 0.152 0.000 1.396 7 I HN 0.099 nan 8.210 nan 0.000 0.571 8 K N 6.730 127.187 120.400 0.094 0.000 2.513 8 K HA 0.403 4.722 4.320 -0.001 0.000 0.251 8 K C -1.577 175.025 176.600 0.002 0.000 0.939 8 K CA -0.642 55.669 56.287 0.040 0.000 0.793 8 K CB 2.376 34.880 32.500 0.007 0.000 1.241 8 K HN 0.330 nan 8.250 nan 0.000 0.431 9 V N 2.230 122.120 119.914 -0.040 0.000 2.347 9 V HA 0.356 4.475 4.120 -0.001 0.000 0.280 9 V C 0.231 176.221 176.094 -0.173 0.000 1.021 9 V CA -0.416 61.780 62.300 -0.173 0.000 0.847 9 V CB 1.522 33.153 31.823 -0.321 0.000 0.990 9 V HN 0.780 nan 8.190 nan 0.000 0.444 10 T N 3.173 117.622 114.554 -0.175 0.000 2.926 10 T HA 0.444 4.794 4.350 -0.001 0.000 0.289 10 T C 0.216 174.827 174.700 -0.147 0.000 1.054 10 T CA -0.413 61.608 62.100 -0.131 0.000 1.015 10 T CB 0.860 69.673 68.868 -0.092 0.000 1.167 10 T HN 0.791 nan 8.240 nan 0.000 0.526 11 N N 0.820 119.459 118.700 -0.102 0.000 2.725 11 N HA -0.138 4.602 4.740 -0.001 0.000 0.251 11 N C -0.580 174.868 175.510 -0.104 0.000 1.031 11 N CA 0.459 53.456 53.050 -0.089 0.000 0.720 11 N CB -1.503 36.933 38.487 -0.086 0.000 0.930 11 N HN 0.533 nan 8.380 nan 0.000 0.543 12 I N 0.244 120.752 120.570 -0.104 0.000 2.517 12 I HA 0.062 4.231 4.170 -0.001 0.000 0.285 12 I C 1.493 177.593 176.117 -0.028 0.000 1.106 12 I CA 0.082 61.327 61.300 -0.090 0.000 1.402 12 I CB 0.335 38.301 38.000 -0.056 0.000 1.399 12 I HN 0.285 nan 8.210 nan 0.000 0.535 13 T N 3.331 117.873 114.554 -0.020 0.000 2.797 13 T HA 0.359 4.709 4.350 -0.001 0.000 0.267 13 T C 1.137 175.855 174.700 0.030 0.000 0.986 13 T CA -0.860 61.240 62.100 0.000 0.000 0.999 13 T CB 0.960 69.819 68.868 -0.014 0.000 1.508 13 T HN 0.262 nan 8.240 nan 0.000 0.595 14 L N 1.170 122.409 121.223 0.027 0.000 2.093 14 L HA 0.039 4.379 4.340 -0.001 0.000 0.208 14 L C 2.330 179.235 176.870 0.057 0.000 1.085 14 L CA 2.494 57.360 54.840 0.043 0.000 0.755 14 L CB -1.362 40.712 42.059 0.025 0.000 0.904 14 L HN 1.073 nan 8.230 nan 0.000 0.435 15 T N -5.525 109.049 114.554 0.033 0.000 3.144 15 T HA 0.142 4.492 4.350 -0.001 0.000 0.290 15 T C 0.475 175.166 174.700 -0.014 0.000 0.966 15 T CA 0.202 62.319 62.100 0.028 0.000 0.907 15 T CB 0.188 69.073 68.868 0.027 0.000 1.152 15 T HN 0.268 nan 8.240 nan 0.000 0.532 16 T N -0.847 113.688 114.554 -0.031 0.000 2.841 16 T HA 0.853 5.203 4.350 -0.001 0.000 0.296 16 T C -1.381 173.243 174.700 -0.126 0.000 1.166 16 T CA -0.398 61.653 62.100 -0.082 0.000 1.007 16 T CB 1.884 70.707 68.868 -0.075 0.000 1.253 16 T HN 0.850 nan 8.240 nan 0.000 0.511 17 A N 0.744 123.444 122.820 -0.200 0.000 2.604 17 A HA 0.701 5.021 4.320 -0.001 0.000 0.295 17 A C -1.421 176.002 177.584 -0.268 0.000 1.067 17 A CA -0.742 51.108 52.037 -0.312 0.000 0.683 17 A CB 1.717 20.347 19.000 -0.616 0.000 1.281 17 A HN 1.050 nan 8.150 nan 0.000 0.407 18 V N 1.813 121.578 119.914 -0.247 0.000 2.384 18 V HA 0.507 4.626 4.120 -0.001 0.000 0.287 18 V C -0.411 175.587 176.094 -0.161 0.000 1.020 18 V CA -0.422 61.775 62.300 -0.172 0.000 0.850 18 V CB 1.377 33.121 31.823 -0.132 0.000 0.987 18 V HN 0.702 nan 8.190 nan 0.000 0.436 19 V N 4.701 124.565 119.914 -0.084 0.000 2.459 19 V HA 0.763 4.883 4.120 -0.001 0.000 0.295 19 V C 0.235 176.396 176.094 0.112 0.000 1.029 19 V CA -0.336 61.983 62.300 0.031 0.000 0.874 19 V CB 1.863 33.753 31.823 0.112 0.000 0.985 19 V HN 1.004 nan 8.190 nan 0.000 0.438 20 T N 0.941 115.553 114.554 0.097 0.000 2.896 20 T HA 0.870 5.220 4.350 -0.001 0.000 0.297 20 T C -1.142 173.607 174.700 0.081 0.000 1.108 20 T CA -0.707 61.327 62.100 -0.110 0.000 1.004 20 T CB 2.348 71.096 68.868 -0.199 0.000 1.159 20 T HN 1.046 nan 8.240 nan 0.000 0.499 21 W N -0.165 121.074 121.300 -0.102 0.000 2.959 21 W HA 0.675 5.334 4.660 -0.001 0.000 0.358 21 W C -2.008 174.377 176.519 -0.224 0.000 1.228 21 W CA -1.156 56.104 57.345 -0.143 0.000 1.183 21 W CB 0.902 30.299 29.460 -0.105 0.000 1.467 21 W HN 0.757 nan 8.180 nan 0.000 0.578 22 Q N 2.746 122.406 119.800 -0.235 0.000 2.331 22 Q HA 0.403 4.743 4.340 -0.001 0.000 0.267 22 Q C -2.262 173.571 176.000 -0.279 0.000 1.006 22 Q CA -2.028 53.485 55.803 -0.484 0.000 0.818 22 Q CB 2.612 30.762 28.738 -0.981 0.000 1.276 22 Q HN 0.098 nan 8.270 nan 0.000 0.450 23 P HA 0.204 nan 4.420 nan 0.000 0.274 23 P C -2.567 174.794 177.300 0.102 0.000 1.256 23 P CA -1.417 61.744 63.100 0.101 0.000 0.795 23 P CB -0.031 31.740 31.700 0.118 0.000 1.038 24 P HA 0.132 nan 4.420 nan 0.000 0.271 24 P C 1.049 178.460 177.300 0.185 0.000 1.244 24 P CA -0.075 63.169 63.100 0.240 0.000 0.793 24 P CB 0.140 31.935 31.700 0.159 0.000 0.984 25 I N -0.577 120.095 120.570 0.171 0.000 2.353 25 I HA -0.094 4.075 4.170 -0.001 0.000 0.248 25 I C 0.977 177.138 176.117 0.073 0.000 1.119 25 I CA 1.024 62.393 61.300 0.114 0.000 1.417 25 I CB -0.896 37.155 38.000 0.085 0.000 1.078 25 I HN 0.225 nan 8.210 nan 0.000 0.421 26 L N -0.858 120.404 121.223 0.065 0.000 2.418 26 L HA 0.457 4.796 4.340 -0.001 0.000 0.265 26 L C -2.272 174.621 176.870 0.039 0.000 1.143 26 L CA -2.003 52.863 54.840 0.043 0.000 0.809 26 L CB -0.978 41.101 42.059 0.034 0.000 1.124 26 L HN -0.201 nan 8.230 nan 0.000 0.456 27 P HA 0.264 nan 4.420 nan 0.000 0.268 27 P C -0.709 176.600 177.300 0.015 0.000 1.205 27 P CA 0.133 63.246 63.100 0.021 0.000 0.771 27 P CB 0.620 32.328 31.700 0.013 0.000 0.858 28 I N -1.704 118.874 120.570 0.014 0.000 2.969 28 I HA 0.428 4.598 4.170 -0.001 0.000 0.307 28 I C 0.323 176.437 176.117 -0.005 0.000 1.149 28 I CA -0.871 60.428 61.300 -0.001 0.000 1.008 28 I CB 2.788 40.792 38.000 0.006 0.000 1.232 28 I HN 0.164 nan 8.210 nan 0.000 0.435 29 E N 2.150 122.334 120.200 -0.027 0.000 2.447 29 E HA 0.346 4.695 4.350 -0.001 0.000 0.195 29 E C 0.546 177.137 176.600 -0.015 0.000 1.028 29 E CA 0.098 56.485 56.400 -0.022 0.000 0.876 29 E CB 0.839 30.518 29.700 -0.036 0.000 0.885 29 E HN 0.882 nan 8.360 nan 0.000 0.500 30 G N 0.435 109.222 108.800 -0.022 0.000 2.523 30 G HA2 0.459 4.419 3.960 -0.001 0.000 0.291 30 G HA3 0.459 4.419 3.960 -0.001 0.000 0.291 30 G C -1.693 173.206 174.900 -0.001 0.000 1.450 30 G CA -0.691 44.407 45.100 -0.004 0.000 0.790 30 G HN -0.080 nan 8.290 nan 0.000 0.496 31 I N 0.114 120.695 120.570 0.018 0.000 2.582 31 I HA 0.534 4.703 4.170 -0.001 0.000 0.292 31 I C -1.133 174.965 176.117 -0.032 0.000 1.066 31 I CA -0.822 60.468 61.300 -0.018 0.000 1.053 31 I CB 1.772 39.779 38.000 0.011 0.000 1.241 31 I HN 0.266 nan 8.210 nan 0.000 0.421 32 L N 6.306 127.494 121.223 -0.059 0.000 2.343 32 L HA 0.497 4.837 4.340 -0.001 0.000 0.278 32 L C -0.300 176.508 176.870 -0.104 0.000 0.996 32 L CA -0.490 54.332 54.840 -0.030 0.000 0.831 32 L CB 1.799 43.889 42.059 0.052 0.000 1.232 32 L HN 0.180 nan 8.230 nan 0.000 0.413 33 V N 2.263 122.122 119.914 -0.092 0.000 2.370 33 V HA 0.576 4.696 4.120 -0.001 0.000 0.283 33 V C 0.040 176.166 176.094 0.054 0.000 1.023 33 V CA -0.387 61.862 62.300 -0.085 0.000 0.857 33 V CB 1.582 33.342 31.823 -0.105 0.000 0.985 33 V HN 0.754 nan 8.190 nan 0.000 0.443 34 T N 6.594 121.177 114.554 0.048 0.000 2.792 34 T HA 0.767 5.117 4.350 -0.001 0.000 0.280 34 T C -0.668 174.105 174.700 0.122 0.000 0.990 34 T CA -0.231 61.873 62.100 0.007 0.000 0.960 34 T CB 0.845 69.686 68.868 -0.046 0.000 0.939 34 T HN 0.552 nan 8.240 nan 0.000 0.439 35 F N -0.072 119.898 119.950 0.034 0.000 2.626 35 F HA 0.965 5.491 4.527 -0.001 0.000 0.311 35 F C -0.038 175.825 175.800 0.105 0.000 1.088 35 F CA -1.003 57.045 58.000 0.081 0.000 0.949 35 F CB 1.451 40.511 39.000 0.100 0.000 1.322 35 F HN 0.901 nan 8.300 nan 0.000 0.461 36 G N 1.039 110.040 108.800 0.335 0.000 2.316 36 G HA2 0.354 4.313 3.960 -0.001 0.000 0.296 36 G HA3 0.354 4.313 3.960 -0.001 0.000 0.296 36 G C -1.940 173.075 174.900 0.192 0.000 1.399 36 G CA -1.526 43.737 45.100 0.272 0.000 0.833 36 G HN 0.877 nan 8.290 nan 0.000 0.565 37 R N 0.370 120.850 120.500 -0.034 0.000 2.583 37 R HA 0.127 4.466 4.340 -0.001 0.000 0.274 37 R C 1.881 178.066 176.300 -0.191 0.000 0.998 37 R CA 0.611 56.509 56.100 -0.337 0.000 1.081 37 R CB 0.589 30.727 30.300 -0.272 0.000 0.940 37 R HN 0.631 nan 8.270 nan 0.000 0.413 38 K N 2.681 122.944 120.400 -0.228 0.000 1.965 38 K HA -0.155 4.165 4.320 -0.001 0.000 0.214 38 K C 0.114 176.653 176.600 -0.101 0.000 1.046 38 K CA 1.821 58.029 56.287 -0.132 0.000 0.944 38 K CB 0.001 32.421 32.500 -0.133 0.000 0.726 38 K HN 0.511 nan 8.250 nan 0.000 0.441 39 N N 1.816 120.450 118.700 -0.110 0.000 3.210 39 N HA 0.006 4.746 4.740 -0.001 0.000 0.314 39 N C -1.370 174.091 175.510 -0.081 0.000 1.291 39 N CA 0.361 53.362 53.050 -0.082 0.000 1.202 39 N CB 0.318 38.760 38.487 -0.075 0.000 1.475 39 N HN 0.216 nan 8.380 nan 0.000 0.554 40 D N -0.773 119.581 120.400 -0.078 0.000 2.296 40 D HA 0.113 4.752 4.640 -0.001 0.000 0.224 40 D C -2.284 173.982 176.300 -0.057 0.000 1.324 40 D CA -1.245 52.714 54.000 -0.068 0.000 0.940 40 D CB 1.429 42.180 40.800 -0.082 0.000 1.492 40 D HN -0.040 nan 8.370 nan 0.000 0.531 41 P HA -0.167 nan 4.420 nan 0.000 0.211 41 P C 1.747 179.020 177.300 -0.046 0.000 1.179 41 P CA 1.933 65.007 63.100 -0.044 0.000 0.910 41 P CB 0.180 31.856 31.700 -0.039 0.000 0.785 42 S N -0.004 115.671 115.700 -0.042 0.000 2.401 42 S HA -0.277 4.192 4.470 -0.001 0.000 0.236 42 S C 1.066 175.639 174.600 -0.045 0.000 1.058 42 S CA 1.792 59.968 58.200 -0.040 0.000 1.151 42 S CB -1.995 61.185 63.200 -0.033 0.000 1.049 42 S HN 0.206 nan 8.310 nan 0.000 0.432 43 D N 2.317 122.694 120.400 -0.039 0.000 2.359 43 D HA 0.255 4.894 4.640 -0.001 0.000 0.273 43 D C -0.374 175.893 176.300 -0.055 0.000 1.362 43 D CA 0.511 54.492 54.000 -0.032 0.000 1.010 43 D CB -0.254 40.540 40.800 -0.009 0.000 1.090 43 D HN 0.567 nan 8.370 nan 0.000 0.521 44 E N 2.250 122.390 120.200 -0.100 0.000 2.343 44 E HA 0.228 4.577 4.350 -0.001 0.000 0.288 44 E C -1.392 175.053 176.600 -0.258 0.000 0.907 44 E CA -0.703 55.594 56.400 -0.171 0.000 0.792 44 E CB 1.185 30.812 29.700 -0.122 0.000 1.275 44 E HN 0.285 nan 8.360 nan 0.000 0.402 45 T N 2.227 116.476 114.554 -0.508 0.000 2.855 45 T HA 0.544 4.894 4.350 -0.001 0.000 0.281 45 T C -0.623 173.764 174.700 -0.522 0.000 1.007 45 T CA -0.472 61.303 62.100 -0.542 0.000 1.009 45 T CB 1.732 70.159 68.868 -0.735 0.000 0.983 45 T HN 0.272 nan 8.240 nan 0.000 0.455 46 T N 2.186 116.593 114.554 -0.245 0.000 2.848 46 T HA 0.594 4.943 4.350 -0.001 0.000 0.285 46 T C -0.681 174.005 174.700 -0.024 0.000 0.995 46 T CA -0.511 61.516 62.100 -0.122 0.000 0.970 46 T CB 1.362 70.180 68.868 -0.084 0.000 0.976 46 T HN 0.340 nan 8.240 nan 0.000 0.441 47 V N 2.823 122.761 119.914 0.040 0.000 2.555 47 V HA 0.477 4.597 4.120 -0.001 0.000 0.302 47 V C -0.694 175.430 176.094 0.050 0.000 1.038 47 V CA -0.886 61.458 62.300 0.073 0.000 0.887 47 V CB 2.139 34.048 31.823 0.144 0.000 0.991 47 V HN 0.848 nan 8.190 nan 0.000 0.434 48 D N 3.922 124.352 120.400 0.051 0.000 2.256 48 D HA 0.742 5.381 4.640 -0.001 0.000 0.240 48 D C -0.728 175.606 176.300 0.056 0.000 1.062 48 D CA -0.054 53.974 54.000 0.047 0.000 0.832 48 D CB 1.419 42.247 40.800 0.046 0.000 1.135 48 D HN 0.354 nan 8.370 nan 0.000 0.484 49 L N 0.840 122.099 121.223 0.060 0.000 2.327 49 L HA 0.581 4.921 4.340 -0.001 0.000 0.258 49 L C 0.247 177.163 176.870 0.076 0.000 1.024 49 L CA -1.210 53.679 54.840 0.082 0.000 0.825 49 L CB 1.909 44.049 42.059 0.134 0.000 1.386 49 L HN 0.276 nan 8.230 nan 0.000 0.417 50 T N -2.573 112.025 114.554 0.074 0.000 2.899 50 T HA 0.078 4.427 4.350 -0.001 0.000 0.295 50 T C 1.178 175.933 174.700 0.091 0.000 1.033 50 T CA -0.138 61.999 62.100 0.061 0.000 1.084 50 T CB 1.192 70.087 68.868 0.045 0.000 0.979 50 T HN 0.769 nan 8.240 nan 0.000 0.532 51 S N 0.805 116.553 115.700 0.080 0.000 2.500 51 S HA -0.150 4.319 4.470 -0.001 0.000 0.239 51 S C 1.900 176.557 174.600 0.095 0.000 0.989 51 S CA 0.736 59.002 58.200 0.111 0.000 0.951 51 S CB -0.999 62.248 63.200 0.078 0.000 0.759 51 S HN 0.884 nan 8.310 nan 0.000 0.523 52 S N 0.737 116.472 115.700 0.058 0.000 2.603 52 S HA 0.258 4.728 4.470 -0.001 0.000 0.229 52 S C 0.503 175.107 174.600 0.007 0.000 0.972 52 S CA -0.197 58.016 58.200 0.023 0.000 0.935 52 S CB -0.723 62.484 63.200 0.013 0.000 0.769 52 S HN 0.590 nan 8.310 nan 0.000 0.536 53 I N 2.828 123.431 120.570 0.055 0.000 2.321 53 I HA 0.202 4.371 4.170 -0.001 0.000 0.291 53 I C 1.045 177.115 176.117 -0.078 0.000 0.998 53 I CA -0.373 60.943 61.300 0.026 0.000 1.227 53 I CB 1.741 39.812 38.000 0.118 0.000 1.368 53 I HN 0.241 nan 8.210 nan 0.000 0.466 54 T N 0.092 114.410 114.554 -0.392 0.000 3.044 54 T HA 0.201 4.550 4.350 -0.001 0.000 0.260 54 T C 0.352 174.214 174.700 -1.396 0.000 1.019 54 T CA -0.361 61.142 62.100 -0.996 0.000 0.921 54 T CB 0.250 68.721 68.868 -0.663 0.000 1.053 54 T HN 0.442 nan 8.240 nan 0.000 0.533 55 S N -0.101 115.128 115.700 -0.784 0.000 2.537 55 S HA 0.707 5.177 4.470 -0.001 0.000 0.271 55 S C -2.378 172.174 174.600 -0.080 0.000 1.148 55 S CA -0.690 57.231 58.200 -0.463 0.000 0.868 55 S CB 1.542 64.551 63.200 -0.318 0.000 1.115 55 S HN 0.233 nan 8.310 nan 0.000 0.461 56 L N 2.490 123.749 121.223 0.060 0.000 2.431 56 L HA 0.654 4.994 4.340 -0.001 0.000 0.266 56 L C -0.503 176.352 176.870 -0.025 0.000 0.978 56 L CA 0.018 54.898 54.840 0.067 0.000 0.822 56 L CB 2.296 44.454 42.059 0.165 0.000 1.310 56 L HN 0.746 nan 8.230 nan 0.000 0.409 57 T N 4.591 119.110 114.554 -0.058 0.000 2.758 57 T HA 0.645 4.995 4.350 -0.001 0.000 0.285 57 T C -0.265 174.357 174.700 -0.130 0.000 0.981 57 T CA -0.330 61.711 62.100 -0.099 0.000 0.965 57 T CB 0.469 69.289 68.868 -0.080 0.000 0.927 57 T HN 0.282 nan 8.240 nan 0.000 0.448 58 L N 3.752 124.857 121.223 -0.196 0.000 2.325 58 L HA 0.704 5.044 4.340 -0.001 0.000 0.279 58 L C 0.986 177.753 176.870 -0.172 0.000 1.054 58 L CA -0.769 53.920 54.840 -0.251 0.000 0.804 58 L CB 1.397 43.189 42.059 -0.446 0.000 1.200 58 L HN 0.710 nan 8.230 nan 0.000 0.436 59 T N -2.165 112.316 114.554 -0.121 0.000 2.831 59 T HA 0.357 4.707 4.350 -0.001 0.000 0.287 59 T C 0.351 175.030 174.700 -0.036 0.000 1.070 59 T CA -0.681 61.378 62.100 -0.068 0.000 1.010 59 T CB 1.525 70.372 68.868 -0.036 0.000 1.264 59 T HN 0.612 nan 8.240 nan 0.000 0.532 60 N N -0.178 118.520 118.700 -0.004 0.000 2.747 60 N HA -0.128 4.612 4.740 -0.001 0.000 0.249 60 N C -0.694 174.842 175.510 0.043 0.000 1.107 60 N CA 0.355 53.424 53.050 0.031 0.000 0.707 60 N CB -1.455 37.062 38.487 0.050 0.000 1.054 60 N HN 0.708 nan 8.380 nan 0.000 0.555 61 L N 0.551 121.775 121.223 0.003 0.000 2.399 61 L HA 0.335 4.675 4.340 -0.001 0.000 0.265 61 L C 1.087 178.034 176.870 0.129 0.000 1.089 61 L CA -0.479 54.360 54.840 -0.002 0.000 0.802 61 L CB 1.038 42.978 42.059 -0.198 0.000 1.180 61 L HN 0.137 nan 8.230 nan 0.000 0.454 62 E N 2.358 122.727 120.200 0.280 0.000 2.266 62 E HA 0.297 4.646 4.350 -0.001 0.000 0.277 62 E C -2.379 174.347 176.600 0.209 0.000 1.018 62 E CA -1.920 54.608 56.400 0.214 0.000 0.840 62 E CB 1.478 31.293 29.700 0.191 0.000 1.082 62 E HN 0.234 nan 8.360 nan 0.000 0.395 63 P HA -0.019 nan 4.420 nan 0.000 0.269 63 P C -0.770 176.588 177.300 0.096 0.000 1.215 63 P CA 0.192 63.357 63.100 0.109 0.000 0.780 63 P CB 0.307 32.051 31.700 0.074 0.000 0.898 64 N N -0.260 118.491 118.700 0.086 0.000 2.689 64 N HA -0.179 4.561 4.740 -0.001 0.000 0.263 64 N C -1.225 174.308 175.510 0.039 0.000 0.987 64 N CA 1.075 54.161 53.050 0.059 0.000 0.782 64 N CB -1.101 37.406 38.487 0.033 0.000 0.903 64 N HN 0.306 nan 8.380 nan 0.000 0.547 65 T N 0.516 115.107 114.554 0.062 0.000 2.900 65 T HA 0.397 4.746 4.350 -0.001 0.000 0.295 65 T C -0.322 174.307 174.700 -0.118 0.000 1.044 65 T CA -0.563 61.503 62.100 -0.056 0.000 0.995 65 T CB 1.686 70.505 68.868 -0.081 0.000 1.072 65 T HN 0.046 nan 8.240 nan 0.000 0.473 66 T N 3.030 117.418 114.554 -0.278 0.000 2.744 66 T HA 0.533 4.882 4.350 -0.001 0.000 0.291 66 T C -0.942 173.433 174.700 -0.543 0.000 0.957 66 T CA -0.174 61.750 62.100 -0.295 0.000 1.002 66 T CB 0.005 68.762 68.868 -0.185 0.000 0.919 66 T HN 0.356 nan 8.240 nan 0.000 0.468 67 Y N 1.398 121.361 120.300 -0.561 0.000 2.602 67 Y HA 0.588 5.137 4.550 -0.001 0.000 0.330 67 Y C 0.591 176.230 175.900 -0.436 0.000 1.114 67 Y CA -1.227 56.540 58.100 -0.556 0.000 1.182 67 Y CB 1.448 39.410 38.460 -0.830 0.000 1.305 67 Y HN 0.520 nan 8.280 nan 0.000 0.502 68 E N 1.591 121.788 120.200 -0.006 0.000 2.260 68 E HA 0.526 4.875 4.350 -0.001 0.000 0.266 68 E C -1.831 174.872 176.600 0.171 0.000 0.887 68 E CA -0.350 56.084 56.400 0.056 0.000 0.777 68 E CB 1.103 30.814 29.700 0.019 0.000 1.205 68 E HN 0.549 nan 8.360 nan 0.000 0.414 69 I N 3.302 124.001 120.570 0.214 0.000 2.460 69 I HA 0.537 4.707 4.170 -0.001 0.000 0.298 69 I C 0.013 176.203 176.117 0.122 0.000 0.989 69 I CA -0.919 60.515 61.300 0.223 0.000 1.173 69 I CB 1.803 39.956 38.000 0.254 0.000 1.338 69 I HN 0.331 nan 8.210 nan 0.000 0.456 70 R N 5.932 126.479 120.500 0.078 0.000 2.513 70 R HA 0.701 5.041 4.340 -0.001 0.000 0.301 70 R C -1.516 174.758 176.300 -0.044 0.000 0.968 70 R CA -0.597 55.515 56.100 0.020 0.000 0.872 70 R CB 1.839 32.147 30.300 0.014 0.000 1.177 70 R HN 0.620 nan 8.270 nan 0.000 0.444 71 I N 4.285 124.800 120.570 -0.091 0.000 2.436 71 I HA 0.397 4.566 4.170 -0.001 0.000 0.289 71 I C -0.652 175.384 176.117 -0.135 0.000 1.010 71 I CA -1.067 60.104 61.300 -0.216 0.000 1.098 71 I CB 2.104 39.843 38.000 -0.434 0.000 1.266 71 I HN 0.214 nan 8.210 nan 0.000 0.434 72 V N 4.637 124.487 119.914 -0.107 0.000 2.680 72 V HA 0.681 4.801 4.120 -0.001 0.000 0.309 72 V C 0.180 176.265 176.094 -0.016 0.000 1.052 72 V CA -0.628 61.665 62.300 -0.012 0.000 0.908 72 V CB 1.991 33.865 31.823 0.085 0.000 1.001 72 V HN 0.839 nan 8.190 nan 0.000 0.431 73 A N 4.451 127.276 122.820 0.007 0.000 2.310 73 A HA 0.844 5.163 4.320 -0.001 0.000 0.299 73 A C -0.118 177.422 177.584 -0.073 0.000 1.147 73 A CA -0.507 51.522 52.037 -0.013 0.000 0.818 73 A CB 0.673 19.683 19.000 0.017 0.000 1.096 73 A HN 0.829 nan 8.150 nan 0.000 0.495 74 R N 1.683 122.095 120.500 -0.147 0.000 2.532 74 R HA 0.426 4.765 4.340 -0.001 0.000 0.297 74 R C -1.792 174.361 176.300 -0.245 0.000 0.984 74 R CA -0.506 55.375 56.100 -0.365 0.000 0.884 74 R CB 1.138 31.152 30.300 -0.476 0.000 1.182 74 R HN 0.734 nan 8.270 nan 0.000 0.442 75 N N 2.650 121.197 118.700 -0.254 0.000 2.576 75 N HA 0.359 5.098 4.740 -0.001 0.000 0.269 75 N C 0.147 175.570 175.510 -0.146 0.000 1.058 75 N CA 1.020 53.984 53.050 -0.143 0.000 0.860 75 N CB 1.704 40.141 38.487 -0.083 0.000 1.249 75 N HN 0.924 nan 8.380 nan 0.000 0.525 76 G N 2.562 111.290 108.800 -0.120 0.000 2.595 76 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.297 76 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.297 76 G C 0.108 174.935 174.900 -0.121 0.000 1.181 76 G CA 0.172 45.222 45.100 -0.084 0.000 0.963 76 G HN 0.522 nan 8.290 nan 0.000 0.541 77 Q N 0.757 120.503 119.800 -0.089 0.000 2.118 77 Q HA 0.279 4.618 4.340 -0.001 0.000 0.219 77 Q C 0.798 176.793 176.000 -0.008 0.000 0.794 77 Q CA 0.215 56.002 55.803 -0.027 0.000 1.035 77 Q CB 1.037 29.831 28.738 0.094 0.000 1.177 77 Q HN 0.736 nan 8.270 nan 0.000 0.478 78 Q N 0.200 119.922 119.800 -0.130 0.000 2.243 78 Q HA 0.299 4.638 4.340 -0.001 0.000 0.252 78 Q C -1.288 174.576 176.000 -0.226 0.000 0.909 78 Q CA -0.267 55.513 55.803 -0.039 0.000 0.922 78 Q CB 0.722 29.444 28.738 -0.028 0.000 1.215 78 Q HN -0.009 nan 8.270 nan 0.000 0.427 79 Y N 0.808 121.110 120.300 0.003 0.000 2.429 79 Y HA 0.287 4.837 4.550 -0.001 0.000 0.342 79 Y C 0.378 176.280 175.900 0.005 0.000 1.004 79 Y CA -0.725 57.376 58.100 0.001 0.000 1.075 79 Y CB 2.046 40.503 38.460 -0.005 0.000 1.214 79 Y HN 0.689 nan 8.280 nan 0.000 0.455 80 S N 3.502 119.273 115.700 0.118 0.000 2.652 80 S HA 0.568 5.038 4.470 -0.001 0.000 0.270 80 S C -2.663 171.990 174.600 0.089 0.000 1.243 80 S CA -1.417 56.833 58.200 0.083 0.000 0.999 80 S CB 1.022 64.258 63.200 0.060 0.000 0.973 80 S HN 0.417 nan 8.310 nan 0.000 0.544 81 P HA 0.271 nan 4.420 nan 0.000 0.269 81 P C -2.501 174.830 177.300 0.052 0.000 1.215 81 P CA -1.176 61.956 63.100 0.054 0.000 0.780 81 P CB -0.490 31.237 31.700 0.045 0.000 0.898 82 P HA 0.129 nan 4.420 nan 0.000 0.276 82 P C -0.854 176.470 177.300 0.039 0.000 1.261 82 P CA -0.195 62.923 63.100 0.029 0.000 0.800 82 P CB 0.951 32.662 31.700 0.017 0.000 1.066 83 V N 0.388 120.322 119.914 0.033 0.000 2.638 83 V HA 0.588 4.707 4.120 -0.001 0.000 0.306 83 V C -0.430 175.693 176.094 0.047 0.000 1.052 83 V CA -0.142 62.193 62.300 0.058 0.000 0.885 83 V CB 1.579 33.454 31.823 0.087 0.000 0.999 83 V HN 0.986 nan 8.190 nan 0.000 0.424 84 S N 4.291 120.028 115.700 0.063 0.000 2.794 84 S HA 0.905 5.374 4.470 -0.001 0.000 0.299 84 S C -0.474 174.180 174.600 0.091 0.000 1.179 84 S CA -0.353 57.889 58.200 0.070 0.000 0.838 84 S CB 2.191 65.426 63.200 0.057 0.000 1.206 84 S HN 1.231 nan 8.310 nan 0.000 0.523 85 T N 0.208 114.828 114.554 0.111 0.000 2.722 85 T HA 0.646 4.996 4.350 -0.001 0.000 0.314 85 T C -1.786 173.006 174.700 0.155 0.000 1.675 85 T CA -0.115 62.062 62.100 0.129 0.000 1.003 85 T CB 1.189 70.147 68.868 0.150 0.000 1.602 85 T HN 1.339 nan 8.240 nan 0.000 0.496 86 T N 1.089 115.730 114.554 0.147 0.000 2.908 86 T HA 0.896 5.245 4.350 -0.001 0.000 0.290 86 T C -0.985 173.841 174.700 0.209 0.000 1.034 86 T CA -0.800 61.364 62.100 0.108 0.000 1.010 86 T CB 1.507 70.391 68.868 0.027 0.000 1.068 86 T HN 0.894 nan 8.240 nan 0.000 0.481 87 F N -1.735 118.276 119.950 0.102 0.000 2.693 87 F HA 0.777 5.304 4.527 -0.001 0.000 0.309 87 F C -1.346 174.533 175.800 0.132 0.000 1.129 87 F CA -1.017 57.041 58.000 0.096 0.000 0.948 87 F CB 1.175 40.224 39.000 0.081 0.000 1.315 87 F HN 0.618 nan 8.300 nan 0.000 0.447 88 T N 1.276 115.997 114.554 0.278 0.000 2.841 88 T HA 0.558 4.907 4.350 -0.001 0.000 0.283 88 T C -0.331 174.560 174.700 0.318 0.000 1.000 88 T CA -0.568 61.642 62.100 0.184 0.000 0.977 88 T CB 1.518 70.442 68.868 0.092 0.000 0.979 88 T HN 0.907 nan 8.240 nan 0.000 0.446 89 T N 0.705 115.445 114.554 0.310 0.000 2.899 89 T HA 0.549 4.899 4.350 -0.001 0.000 0.295 89 T C 1.053 175.844 174.700 0.152 0.000 1.033 89 T CA -0.797 61.463 62.100 0.266 0.000 1.084 89 T CB 0.701 69.732 68.868 0.272 0.000 0.979 89 T HN 0.675 nan 8.240 nan 0.000 0.532 90 G N 0.961 109.827 108.800 0.109 0.000 2.699 90 G HA2 0.455 4.414 3.960 -0.001 0.000 0.246 90 G HA3 0.455 4.414 3.960 -0.001 0.000 0.246 90 G C 0.012 174.945 174.900 0.055 0.000 1.219 90 G CA -0.283 44.857 45.100 0.067 0.000 0.866 90 G HN 1.178 nan 8.290 nan 0.000 0.572 91 S N -0.827 114.892 115.700 0.031 0.000 2.745 91 S HA 0.675 5.144 4.470 -0.001 0.000 0.306 91 S C -0.564 174.031 174.600 -0.007 0.000 1.137 91 S CA -1.001 57.209 58.200 0.016 0.000 0.900 91 S CB 1.655 64.863 63.200 0.012 0.000 1.176 91 S HN 0.534 nan 8.310 nan 0.000 0.520 92 L N 1.032 122.236 121.223 -0.032 0.000 2.289 92 L HA 0.441 4.780 4.340 -0.001 0.000 0.285 92 L C 0.879 177.705 176.870 -0.073 0.000 1.049 92 L CA -0.272 54.529 54.840 -0.065 0.000 0.804 92 L CB 1.380 43.350 42.059 -0.149 0.000 1.195 92 L HN 0.926 nan 8.230 nan 0.000 0.428 93 E N 1.836 121.990 120.200 -0.077 0.000 2.307 93 E HA 0.058 4.407 4.350 -0.001 0.000 0.195 93 E C -0.132 176.325 176.600 -0.237 0.000 0.975 93 E CA 0.129 56.435 56.400 -0.157 0.000 0.878 93 E CB 0.477 30.052 29.700 -0.207 0.000 0.845 93 E HN 0.534 nan 8.360 nan 0.000 0.488 94 H N -0.294 118.744 119.070 -0.053 0.000 2.472 94 H HA 0.198 4.754 4.556 -0.001 0.000 0.335 94 H C -0.052 175.235 175.328 -0.068 0.000 1.136 94 H CA -0.277 55.753 56.048 -0.030 0.000 1.264 94 H CB 1.061 30.799 29.762 -0.040 0.000 1.486 94 H HN 0.095 nan 8.280 nan 0.000 0.517 95 H N 0.805 119.919 119.070 0.074 0.000 2.505 95 H HA 0.089 4.645 4.556 -0.001 0.000 0.358 95 H C 0.076 175.381 175.328 -0.037 0.000 1.304 95 H CA -0.227 55.853 56.048 0.053 0.000 1.393 95 H CB 0.828 30.666 29.762 0.126 0.000 1.591 95 H HN 0.663 nan 8.280 nan 0.000 0.595 96 H N -0.304 118.910 119.070 0.240 0.000 2.211 96 H HA 0.074 4.629 4.556 -0.001 0.000 0.327 96 H C 1.252 176.608 175.328 0.048 0.000 1.722 96 H CA -0.267 55.795 56.048 0.023 0.000 1.437 96 H CB 0.056 29.825 29.762 0.011 0.000 1.716 96 H HN 0.541 nan 8.280 nan 0.000 0.618 97 H N -0.421 118.821 119.070 0.287 0.000 1.630 97 H HA 0.005 4.560 4.556 -0.001 0.000 0.327 97 H C 0.482 175.938 175.328 0.214 0.000 2.222 97 H CA 1.323 57.485 56.048 0.190 0.000 1.270 97 H CB 0.065 29.909 29.762 0.136 0.000 1.587 97 H HN 0.575 nan 8.280 nan 0.000 0.398 98 H N 0.000 119.221 119.070 0.252 0.000 2.539 98 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 98 H CA 0.000 56.120 56.048 0.121 0.000 1.023 98 H CB 0.000 29.811 29.762 0.082 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496