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 3ma5_1_B DATA FIRST_RESID 59 DATA SEQUENCE EDPFTRYALA QEHLKHDNAS RALALFEELV ETDPDYVGTY YHLGKLYERL DATA SEQUENCE DRTDDAIDTY AQGIEVAREE GTQKDLSELQ DAKLKAEGLE 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 59 E HA 0.000 nan 4.350 nan 0.000 0.291 59 E C 0.000 176.583 176.600 -0.029 0.000 1.382 59 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 59 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 60 D N -0.398 119.987 120.400 -0.026 0.000 2.312 60 D HA 0.436 5.077 4.640 0.002 0.000 0.248 60 D C -1.647 174.615 176.300 -0.064 0.000 1.086 60 D CA -1.981 52.006 54.000 -0.021 0.000 0.948 60 D CB 2.033 42.844 40.800 0.018 0.000 1.162 60 D HN -0.074 nan 8.370 nan 0.000 0.446 61 P HA -0.053 nan 4.420 nan 0.000 0.214 61 P C 1.225 178.291 177.300 -0.390 0.000 1.162 61 P CA 0.968 63.886 63.100 -0.304 0.000 0.879 61 P CB -0.049 31.429 31.700 -0.369 0.000 0.786 62 F N -0.366 119.388 119.950 -0.328 0.000 2.234 62 F HA -0.097 4.431 4.527 0.001 0.000 0.296 62 F C 2.069 177.884 175.800 0.025 0.000 1.089 62 F CA 1.414 59.347 58.000 -0.112 0.000 1.343 62 F CB -1.023 37.987 39.000 0.017 0.000 1.040 62 F HN -0.168 nan 8.300 nan 0.000 0.498 63 T N 1.501 116.084 114.554 0.049 0.000 2.624 63 T HA -0.245 4.106 4.350 0.002 0.000 0.268 63 T C 2.063 176.674 174.700 -0.148 0.000 1.041 63 T CA 2.052 64.138 62.100 -0.024 0.000 1.159 63 T CB -0.255 68.623 68.868 0.017 0.000 0.863 63 T HN 0.292 nan 8.240 nan 0.000 0.434 64 R N -0.417 120.003 120.500 -0.133 0.000 2.062 64 R HA -0.077 4.264 4.340 0.002 0.000 0.231 64 R C 2.283 178.461 176.300 -0.204 0.000 1.136 64 R CA 1.575 57.585 56.100 -0.150 0.000 0.948 64 R CB -0.926 29.302 30.300 -0.121 0.000 0.845 64 R HN 0.464 nan 8.270 nan 0.000 0.430 65 Y N 2.031 122.141 120.300 -0.318 0.000 2.002 65 Y HA -0.395 4.155 4.550 0.000 0.000 0.268 65 Y C 2.511 178.183 175.900 -0.379 0.000 1.177 65 Y CA 2.031 59.971 58.100 -0.267 0.000 1.111 65 Y CB -0.685 37.680 38.460 -0.158 0.000 0.952 65 Y HN 0.142 nan 8.280 nan 0.000 0.491 66 A N 0.429 122.981 122.820 -0.446 0.000 1.997 66 A HA -0.236 4.085 4.320 0.002 0.000 0.221 66 A C 2.315 179.671 177.584 -0.380 0.000 1.172 66 A CA 1.949 53.698 52.037 -0.481 0.000 0.645 66 A CB -1.104 17.552 19.000 -0.573 0.000 0.813 66 A HN 0.620 nan 8.150 nan 0.000 0.454 67 L N -1.076 119.941 121.223 -0.344 0.000 2.109 67 L HA -0.078 4.263 4.340 0.002 0.000 0.207 67 L C 2.856 179.543 176.870 -0.304 0.000 1.086 67 L CA 1.842 56.499 54.840 -0.304 0.000 0.760 67 L CB -1.216 40.716 42.059 -0.212 0.000 0.910 67 L HN 0.457 nan 8.230 nan 0.000 0.437 68 A N -0.823 121.736 122.820 -0.435 0.000 1.972 68 A HA -0.215 4.106 4.320 0.002 0.000 0.219 68 A C 2.061 179.344 177.584 -0.502 0.000 1.169 68 A CA 1.191 52.850 52.037 -0.630 0.000 0.635 68 A CB -0.258 17.886 19.000 -1.427 0.000 0.810 68 A HN 0.569 nan 8.150 nan 0.000 0.446 69 Q N -0.963 118.562 119.800 -0.458 0.000 2.137 69 Q HA -0.102 4.239 4.340 0.002 0.000 0.198 69 Q C 1.709 177.605 176.000 -0.174 0.000 0.960 69 Q CA 0.958 56.594 55.803 -0.279 0.000 0.847 69 Q CB -0.135 28.406 28.738 -0.329 0.000 0.915 69 Q HN 0.534 nan 8.270 nan 0.000 0.448 70 E N 0.286 120.339 120.200 -0.246 0.000 2.106 70 E HA -0.135 4.216 4.350 0.002 0.000 0.192 70 E C 1.910 178.336 176.600 -0.290 0.000 0.984 70 E CA 0.930 57.165 56.400 -0.276 0.000 0.806 70 E CB -0.156 29.294 29.700 -0.416 0.000 0.750 70 E HN 0.418 nan 8.360 nan 0.000 0.458 71 H N 0.405 119.338 119.070 -0.228 0.000 2.353 71 H HA -0.059 4.498 4.556 0.002 0.000 0.300 71 H C 2.390 177.686 175.328 -0.054 0.000 1.090 71 H CA 0.908 56.860 56.048 -0.159 0.000 1.327 71 H CB -0.301 29.349 29.762 -0.188 0.000 1.383 71 H HN 0.127 nan 8.280 nan 0.000 0.508 72 L N 0.806 122.061 121.223 0.054 0.000 1.989 72 L HA -0.232 4.109 4.340 0.002 0.000 0.211 72 L C 2.552 179.480 176.870 0.096 0.000 1.071 72 L CA 1.456 56.337 54.840 0.069 0.000 0.749 72 L CB -0.187 41.913 42.059 0.068 0.000 0.890 72 L HN 0.221 nan 8.230 nan 0.000 0.431 73 K N -1.098 119.368 120.400 0.110 0.000 2.103 73 K HA -0.192 4.129 4.320 0.002 0.000 0.207 73 K C 1.592 178.292 176.600 0.167 0.000 1.048 73 K CA 1.222 57.596 56.287 0.145 0.000 0.930 73 K CB -0.269 32.346 32.500 0.192 0.000 0.716 73 K HN 0.558 nan 8.250 nan 0.000 0.444 74 H N 0.326 119.390 119.070 -0.011 0.000 2.547 74 H HA 0.003 4.560 4.556 0.001 0.000 0.274 74 H C -0.348 174.991 175.328 0.017 0.000 1.024 74 H CA -0.152 55.894 56.048 -0.003 0.000 1.155 74 H CB 0.289 30.037 29.762 -0.023 0.000 1.344 74 H HN 0.239 nan 8.280 nan 0.000 0.598 75 D N 0.184 120.655 120.400 0.118 0.000 3.077 75 D HA -0.179 4.462 4.640 0.002 0.000 0.212 75 D C -0.355 175.987 176.300 0.070 0.000 1.125 75 D CA 0.623 54.668 54.000 0.075 0.000 0.970 75 D CB -1.792 39.037 40.800 0.048 0.000 1.110 75 D HN 0.580 nan 8.370 nan 0.000 0.419 76 N N 0.361 119.117 118.700 0.093 0.000 3.034 76 N HA 0.396 5.137 4.740 0.002 0.000 0.265 76 N C 1.272 176.779 175.510 -0.004 0.000 1.166 76 N CA 0.229 53.303 53.050 0.042 0.000 1.081 76 N CB 0.886 39.418 38.487 0.076 0.000 1.378 76 N HN 0.190 nan 8.380 nan 0.000 0.520 77 A N 0.747 123.571 122.820 0.006 0.000 1.898 77 A HA -0.127 4.194 4.320 0.002 0.000 0.216 77 A C 2.202 179.773 177.584 -0.023 0.000 1.181 77 A CA 1.342 53.384 52.037 0.008 0.000 0.620 77 A CB -0.240 18.777 19.000 0.028 0.000 0.819 77 A HN 0.445 nan 8.150 nan 0.000 0.442 78 S N -0.573 115.106 115.700 -0.036 0.000 2.368 78 S HA -0.155 4.316 4.470 0.002 0.000 0.225 78 S C 2.060 176.597 174.600 -0.105 0.000 1.030 78 S CA 1.550 59.722 58.200 -0.046 0.000 0.999 78 S CB -0.322 62.855 63.200 -0.039 0.000 0.844 78 S HN 0.623 nan 8.310 nan 0.000 0.459 79 R N 2.223 122.617 120.500 -0.178 0.000 2.082 79 R HA -0.003 4.337 4.340 0.002 0.000 0.234 79 R C 2.309 178.419 176.300 -0.318 0.000 1.136 79 R CA 1.846 57.756 56.100 -0.317 0.000 0.935 79 R CB -1.160 28.785 30.300 -0.592 0.000 0.842 79 R HN 0.290 nan 8.270 nan 0.000 0.430 80 A N 0.633 123.278 122.820 -0.292 0.000 1.958 80 A HA -0.194 4.127 4.320 0.002 0.000 0.221 80 A C 2.097 179.521 177.584 -0.267 0.000 1.178 80 A CA 1.772 53.603 52.037 -0.343 0.000 0.642 80 A CB -0.847 18.021 19.000 -0.221 0.000 0.816 80 A HN 0.413 nan 8.150 nan 0.000 0.453 81 L N -0.371 120.798 121.223 -0.089 0.000 2.017 81 L HA -0.084 4.256 4.340 0.002 0.000 0.208 81 L C 2.718 179.563 176.870 -0.042 0.000 1.073 81 L CA 2.247 57.079 54.840 -0.013 0.000 0.745 81 L CB -0.932 41.128 42.059 0.003 0.000 0.894 81 L HN 0.359 nan 8.230 nan 0.000 0.432 82 A N -0.663 122.104 122.820 -0.090 0.000 1.883 82 A HA -0.195 4.125 4.320 0.002 0.000 0.217 82 A C 2.177 179.696 177.584 -0.107 0.000 1.186 82 A CA 2.128 54.114 52.037 -0.085 0.000 0.624 82 A CB -0.950 17.985 19.000 -0.108 0.000 0.822 82 A HN 0.464 nan 8.150 nan 0.000 0.444 83 L N -1.967 119.136 121.223 -0.201 0.000 2.141 83 L HA -0.103 4.238 4.340 0.002 0.000 0.209 83 L C 2.283 179.046 176.870 -0.178 0.000 1.094 83 L CA 1.178 55.876 54.840 -0.237 0.000 0.763 83 L CB -0.552 41.289 42.059 -0.363 0.000 0.908 83 L HN 0.347 nan 8.230 nan 0.000 0.437 84 F N 0.053 119.925 119.950 -0.129 0.000 2.094 84 F HA -0.092 4.436 4.527 0.001 0.000 0.291 84 F C 2.533 178.246 175.800 -0.146 0.000 1.109 84 F CA 0.945 58.860 58.000 -0.142 0.000 1.221 84 F CB -0.830 38.050 39.000 -0.199 0.000 1.014 84 F HN 0.039 nan 8.300 nan 0.000 0.473 85 E N -0.083 120.158 120.200 0.068 0.000 2.187 85 E HA -0.269 4.082 4.350 0.002 0.000 0.199 85 E C 2.132 178.743 176.600 0.019 0.000 1.004 85 E CA 1.402 57.815 56.400 0.022 0.000 0.813 85 E CB -0.165 29.564 29.700 0.049 0.000 0.736 85 E HN 0.468 nan 8.360 nan 0.000 0.468 86 E N 0.718 120.925 120.200 0.011 0.000 2.001 86 E HA -0.178 4.173 4.350 0.002 0.000 0.193 86 E C 2.221 178.826 176.600 0.009 0.000 0.994 86 E CA 0.604 57.005 56.400 0.001 0.000 0.815 86 E CB -0.138 29.548 29.700 -0.024 0.000 0.770 86 E HN 0.192 nan 8.360 nan 0.000 0.453 87 L N 0.847 122.081 121.223 0.018 0.000 2.171 87 L HA -0.268 4.073 4.340 0.002 0.000 0.216 87 L C 2.515 179.400 176.870 0.025 0.000 1.084 87 L CA 0.961 55.822 54.840 0.034 0.000 0.771 87 L CB -0.318 41.803 42.059 0.103 0.000 0.890 87 L HN 0.141 nan 8.230 nan 0.000 0.437 88 V N -0.106 119.793 119.914 -0.026 0.000 2.548 88 V HA -0.212 3.909 4.120 0.002 0.000 0.249 88 V C 2.252 178.372 176.094 0.042 0.000 1.055 88 V CA 1.944 64.204 62.300 -0.067 0.000 1.065 88 V CB -0.500 31.243 31.823 -0.133 0.000 0.681 88 V HN 0.665 nan 8.190 nan 0.000 0.462 89 E N 0.317 120.538 120.200 0.036 0.000 2.474 89 E HA -0.058 4.293 4.350 0.002 0.000 0.195 89 E C 1.736 178.361 176.600 0.042 0.000 1.039 89 E CA 1.033 57.461 56.400 0.046 0.000 0.881 89 E CB 0.168 29.889 29.700 0.036 0.000 0.970 89 E HN 0.633 nan 8.360 nan 0.000 0.486 90 T N -2.225 112.352 114.554 0.039 0.000 2.989 90 T HA 0.101 4.452 4.350 0.002 0.000 0.250 90 T C -0.079 174.649 174.700 0.047 0.000 0.981 90 T CA 0.065 62.184 62.100 0.032 0.000 0.980 90 T CB 0.143 69.019 68.868 0.012 0.000 1.133 90 T HN -0.052 nan 8.240 nan 0.000 0.489 91 D N 2.681 123.119 120.400 0.063 0.000 2.607 91 D HA 0.338 4.979 4.640 0.002 0.000 0.318 91 D C -1.997 174.407 176.300 0.173 0.000 1.212 91 D CA -1.699 52.361 54.000 0.101 0.000 0.861 91 D CB 1.704 42.547 40.800 0.072 0.000 1.064 91 D HN 0.204 nan 8.370 nan 0.000 0.500 92 P HA -0.099 nan 4.420 nan 0.000 0.225 92 P C 0.413 177.911 177.300 0.330 0.000 1.148 92 P CA 0.824 64.089 63.100 0.275 0.000 0.779 92 P CB 0.581 32.407 31.700 0.211 0.000 0.780 93 D N -2.039 118.505 120.400 0.240 0.000 2.349 93 D HA -0.030 4.611 4.640 0.002 0.000 0.215 93 D C 0.259 176.710 176.300 0.251 0.000 1.016 93 D CA 0.123 54.246 54.000 0.205 0.000 0.870 93 D CB -0.572 40.310 40.800 0.137 0.000 0.917 93 D HN 0.174 nan 8.370 nan 0.000 0.524 94 Y N 1.065 121.467 120.300 0.170 0.000 2.436 94 Y HA 0.070 4.621 4.550 0.002 0.000 0.343 94 Y C 1.245 177.285 175.900 0.233 0.000 1.008 94 Y CA -0.307 57.877 58.100 0.140 0.000 1.241 94 Y CB 0.860 39.382 38.460 0.103 0.000 1.153 94 Y HN -0.304 nan 8.280 nan 0.000 0.521 95 V N 5.273 125.119 119.914 -0.113 0.000 2.591 95 V HA -0.125 3.996 4.120 0.002 0.000 0.249 95 V C 2.184 178.321 176.094 0.072 0.000 1.053 95 V CA 1.848 64.174 62.300 0.044 0.000 1.068 95 V CB -0.970 30.828 31.823 -0.043 0.000 0.689 95 V HN 1.041 nan 8.190 nan 0.000 0.462 96 G N 0.411 109.081 108.800 -0.216 0.000 2.469 96 G HA2 -0.287 3.674 3.960 0.002 0.000 0.220 96 G HA3 -0.287 3.674 3.960 0.002 0.000 0.220 96 G C 1.651 176.851 174.900 0.501 0.000 1.136 96 G CA 1.769 46.917 45.100 0.081 0.000 0.759 96 G HN 0.459 nan 8.290 nan 0.000 0.562 97 T N 0.623 115.449 114.554 0.453 0.000 2.624 97 T HA -0.233 4.118 4.350 0.002 0.000 0.268 97 T C 2.074 176.722 174.700 -0.087 0.000 1.041 97 T CA 1.755 64.008 62.100 0.255 0.000 1.159 97 T CB -0.469 68.477 68.868 0.131 0.000 0.863 97 T HN 0.438 nan 8.240 nan 0.000 0.434 98 Y N -0.166 120.174 120.300 0.067 0.000 2.207 98 Y HA -0.146 4.404 4.550 0.001 0.000 0.287 98 Y C 2.300 178.172 175.900 -0.046 0.000 1.156 98 Y CA 1.214 59.305 58.100 -0.015 0.000 1.182 98 Y CB -0.737 37.753 38.460 0.049 0.000 0.979 98 Y HN 0.313 nan 8.280 nan 0.000 0.521 99 Y N 0.176 120.531 120.300 0.091 0.000 2.089 99 Y HA -0.290 4.262 4.550 0.004 0.000 0.282 99 Y C 2.662 178.458 175.900 -0.174 0.000 1.139 99 Y CA 1.991 60.102 58.100 0.018 0.000 1.123 99 Y CB -0.728 37.645 38.460 -0.145 0.000 0.980 99 Y HN 0.139 nan 8.280 nan 0.000 0.493 100 H N -0.402 118.603 119.070 -0.107 0.000 2.352 100 H HA -0.184 4.372 4.556 0.001 0.000 0.299 100 H C 2.261 177.175 175.328 -0.690 0.000 1.097 100 H CA 1.767 57.580 56.048 -0.392 0.000 1.311 100 H CB -0.609 28.853 29.762 -0.499 0.000 1.377 100 H HN 0.415 nan 8.280 nan 0.000 0.504 101 L N 1.078 121.828 121.223 -0.788 0.000 2.012 101 L HA -0.061 4.280 4.340 0.002 0.000 0.210 101 L C 2.610 179.107 176.870 -0.621 0.000 1.073 101 L CA 2.055 56.429 54.840 -0.776 0.000 0.748 101 L CB -1.041 40.601 42.059 -0.694 0.000 0.891 101 L HN 0.247 nan 8.230 nan 0.000 0.431 102 G N -0.631 107.841 108.800 -0.548 0.000 2.446 102 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 102 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 102 G C 1.641 176.375 174.900 -0.276 0.000 1.168 102 G CA 0.765 45.480 45.100 -0.642 0.000 0.771 102 G HN 0.286 nan 8.290 nan 0.000 0.551 103 K N -0.049 120.182 120.400 -0.281 0.000 2.009 103 K HA -0.037 4.284 4.320 0.002 0.000 0.210 103 K C 2.456 179.014 176.600 -0.071 0.000 1.049 103 K CA 0.816 57.004 56.287 -0.165 0.000 0.929 103 K CB -0.936 31.388 32.500 -0.293 0.000 0.714 103 K HN 0.313 nan 8.250 nan 0.000 0.440 104 L N 0.506 121.664 121.223 -0.108 0.000 2.012 104 L HA -0.210 4.131 4.340 0.002 0.000 0.210 104 L C 2.311 179.202 176.870 0.036 0.000 1.073 104 L CA 1.679 56.497 54.840 -0.036 0.000 0.748 104 L CB -0.693 41.330 42.059 -0.061 0.000 0.891 104 L HN 0.125 nan 8.230 nan 0.000 0.431 105 Y N 0.427 120.678 120.300 -0.080 0.000 2.207 105 Y HA -0.264 4.287 4.550 0.002 0.000 0.287 105 Y C 2.674 178.545 175.900 -0.048 0.000 1.156 105 Y CA 1.606 59.661 58.100 -0.075 0.000 1.182 105 Y CB -0.630 37.751 38.460 -0.132 0.000 0.979 105 Y HN 0.406 nan 8.280 nan 0.000 0.521 106 E N -0.519 119.756 120.200 0.125 0.000 2.072 106 E HA -0.194 4.157 4.350 0.002 0.000 0.191 106 E C 2.293 178.931 176.600 0.063 0.000 0.985 106 E CA 0.896 57.344 56.400 0.080 0.000 0.801 106 E CB -0.070 29.678 29.700 0.080 0.000 0.750 106 E HN 0.432 nan 8.360 nan 0.000 0.452 107 R N 0.265 120.801 120.500 0.060 0.000 2.120 107 R HA -0.061 4.280 4.340 0.002 0.000 0.234 107 R C 1.827 178.159 176.300 0.053 0.000 1.123 107 R CA 0.762 56.892 56.100 0.051 0.000 0.975 107 R CB -0.169 30.160 30.300 0.048 0.000 0.866 107 R HN 0.160 nan 8.270 nan 0.000 0.446 108 L N 0.946 122.213 121.223 0.073 0.000 2.682 108 L HA 0.086 4.427 4.340 0.002 0.000 0.240 108 L C -0.413 176.484 176.870 0.045 0.000 1.178 108 L CA 0.027 54.907 54.840 0.067 0.000 0.970 108 L CB -0.308 41.812 42.059 0.102 0.000 1.179 108 L HN 0.149 nan 8.230 nan 0.000 0.435 109 D N 0.720 121.141 120.400 0.036 0.000 2.870 109 D HA -0.174 4.467 4.640 0.002 0.000 0.228 109 D C 0.425 176.720 176.300 -0.007 0.000 1.147 109 D CA 0.704 54.713 54.000 0.015 0.000 0.757 109 D CB -0.289 40.517 40.800 0.009 0.000 1.091 109 D HN 0.274 nan 8.370 nan 0.000 0.429 110 R N -0.391 120.102 120.500 -0.012 0.000 3.335 110 R HA 0.208 4.549 4.340 0.002 0.000 0.337 110 R C 1.067 177.317 176.300 -0.084 0.000 1.283 110 R CA -0.119 55.925 56.100 -0.093 0.000 1.246 110 R CB 0.199 30.376 30.300 -0.206 0.000 1.464 110 R HN 0.087 nan 8.270 nan 0.000 0.607 111 T N 1.207 115.744 114.554 -0.029 0.000 2.737 111 T HA -0.173 4.178 4.350 0.002 0.000 0.269 111 T C 0.867 175.557 174.700 -0.018 0.000 1.040 111 T CA 2.064 64.165 62.100 0.002 0.000 1.142 111 T CB 0.031 68.911 68.868 0.019 0.000 0.861 111 T HN 0.436 nan 8.240 nan 0.000 0.456 112 D N 1.493 121.863 120.400 -0.051 0.000 2.087 112 D HA -0.113 4.527 4.640 0.002 0.000 0.192 112 D C 1.929 178.173 176.300 -0.094 0.000 0.993 112 D CA 1.150 55.117 54.000 -0.055 0.000 0.828 112 D CB -0.346 40.416 40.800 -0.064 0.000 0.968 112 D HN 0.287 nan 8.370 nan 0.000 0.448 113 D N 0.439 120.718 120.400 -0.203 0.000 2.182 113 D HA -0.151 4.490 4.640 0.002 0.000 0.201 113 D C 2.034 178.206 176.300 -0.213 0.000 0.986 113 D CA 1.278 55.075 54.000 -0.339 0.000 0.847 113 D CB -0.370 39.951 40.800 -0.799 0.000 0.942 113 D HN 0.251 nan 8.370 nan 0.000 0.467 114 A N 0.934 123.674 122.820 -0.134 0.000 1.855 114 A HA -0.113 4.208 4.320 0.002 0.000 0.215 114 A C 2.403 179.861 177.584 -0.209 0.000 1.191 114 A CA 0.793 52.755 52.037 -0.125 0.000 0.613 114 A CB -0.727 18.270 19.000 -0.004 0.000 0.829 114 A HN 0.162 nan 8.150 nan 0.000 0.442 115 I N -0.147 120.455 120.570 0.053 0.000 2.208 115 I HA -0.283 3.888 4.170 0.002 0.000 0.245 115 I C 2.055 178.239 176.117 0.112 0.000 1.097 115 I CA 1.698 63.117 61.300 0.197 0.000 1.363 115 I CB -0.543 37.530 38.000 0.122 0.000 1.051 115 I HN 0.261 nan 8.210 nan 0.000 0.413 116 D N 0.568 120.984 120.400 0.026 0.000 2.092 116 D HA -0.160 4.481 4.640 0.002 0.000 0.193 116 D C 2.220 178.549 176.300 0.049 0.000 0.994 116 D CA 1.718 55.735 54.000 0.029 0.000 0.828 116 D CB -0.321 40.478 40.800 -0.001 0.000 0.963 116 D HN 0.204 nan 8.370 nan 0.000 0.450 117 T N -0.137 114.424 114.554 0.012 0.000 2.759 117 T HA -0.193 4.158 4.350 0.002 0.000 0.269 117 T C 1.625 176.368 174.700 0.072 0.000 1.042 117 T CA 1.055 63.192 62.100 0.061 0.000 1.140 117 T CB -0.424 68.421 68.868 -0.039 0.000 0.864 117 T HN 0.203 nan 8.240 nan 0.000 0.455 118 Y N 1.368 121.733 120.300 0.107 0.000 2.242 118 Y HA 0.143 4.694 4.550 0.002 0.000 0.291 118 Y C 2.665 178.571 175.900 0.009 0.000 1.137 118 Y CA 0.055 58.189 58.100 0.056 0.000 1.181 118 Y CB -1.114 37.364 38.460 0.029 0.000 0.989 118 Y HN 0.198 nan 8.280 nan 0.000 0.527 119 A N -0.231 122.683 122.820 0.156 0.000 1.858 119 A HA -0.221 4.100 4.320 0.002 0.000 0.216 119 A C 2.231 179.811 177.584 -0.006 0.000 1.190 119 A CA 1.714 53.791 52.037 0.067 0.000 0.617 119 A CB -0.704 18.330 19.000 0.056 0.000 0.827 119 A HN 0.316 nan 8.150 nan 0.000 0.443 120 Q N -0.309 119.484 119.800 -0.011 0.000 2.181 120 Q HA -0.137 4.204 4.340 0.002 0.000 0.205 120 Q C 2.089 177.828 176.000 -0.435 0.000 0.980 120 Q CA 1.712 57.452 55.803 -0.107 0.000 0.862 120 Q CB -0.746 28.024 28.738 0.053 0.000 0.905 120 Q HN 0.644 nan 8.270 nan 0.000 0.429 121 G N 0.429 108.954 108.800 -0.460 0.000 2.404 121 G HA2 -0.189 3.772 3.960 0.002 0.000 0.214 121 G HA3 -0.189 3.772 3.960 0.002 0.000 0.214 121 G C 1.580 176.313 174.900 -0.278 0.000 1.189 121 G CA 0.437 45.137 45.100 -0.667 0.000 0.789 121 G HN 0.352 nan 8.290 nan 0.000 0.533 122 I N 0.703 121.217 120.570 -0.095 0.000 2.315 122 I HA -0.223 3.948 4.170 0.002 0.000 0.251 122 I C 2.786 178.857 176.117 -0.076 0.000 1.125 122 I CA 1.347 62.619 61.300 -0.047 0.000 1.392 122 I CB -0.080 37.918 38.000 -0.003 0.000 1.065 122 I HN 0.318 nan 8.210 nan 0.000 0.424 123 E N -0.153 119.982 120.200 -0.109 0.000 2.051 123 E HA -0.179 4.172 4.350 0.002 0.000 0.189 123 E C 2.285 178.824 176.600 -0.102 0.000 0.979 123 E CA 1.533 57.880 56.400 -0.089 0.000 0.803 123 E CB -0.129 29.527 29.700 -0.073 0.000 0.761 123 E HN 0.475 nan 8.360 nan 0.000 0.451 124 V N -0.150 119.663 119.914 -0.168 0.000 2.626 124 V HA -0.113 4.008 4.120 0.002 0.000 0.252 124 V C 2.115 178.157 176.094 -0.086 0.000 1.067 124 V CA 1.649 63.877 62.300 -0.120 0.000 1.081 124 V CB -0.434 31.301 31.823 -0.146 0.000 0.686 124 V HN 0.209 nan 8.190 nan 0.000 0.468 125 A N 2.751 125.510 122.820 -0.102 0.000 1.865 125 A HA -0.200 4.121 4.320 0.002 0.000 0.217 125 A C 2.308 179.867 177.584 -0.041 0.000 1.191 125 A CA 2.038 54.039 52.037 -0.061 0.000 0.623 125 A CB -0.709 18.260 19.000 -0.051 0.000 0.826 125 A HN 0.803 nan 8.150 nan 0.000 0.444 126 R N -0.744 119.732 120.500 -0.039 0.000 2.366 126 R HA 0.080 4.421 4.340 0.002 0.000 0.201 126 R C 0.549 176.836 176.300 -0.023 0.000 1.057 126 R CA 1.020 57.104 56.100 -0.027 0.000 1.086 126 R CB -0.070 30.216 30.300 -0.024 0.000 0.914 126 R HN 0.510 nan 8.270 nan 0.000 0.476 127 E N 0.830 121.015 120.200 -0.024 0.000 2.870 127 E HA 0.037 4.388 4.350 0.002 0.000 0.185 127 E C 1.382 177.975 176.600 -0.012 0.000 1.084 127 E CA 0.118 56.509 56.400 -0.016 0.000 1.246 127 E CB 0.220 29.912 29.700 -0.014 0.000 1.382 127 E HN 0.283 nan 8.360 nan 0.000 0.492 128 E N 1.148 121.340 120.200 -0.013 0.000 2.276 128 E HA 0.115 4.466 4.350 0.002 0.000 0.193 128 E C 1.333 177.921 176.600 -0.019 0.000 0.983 128 E CA 0.295 56.690 56.400 -0.008 0.000 0.861 128 E CB 0.407 30.110 29.700 0.005 0.000 0.817 128 E HN 0.087 nan 8.360 nan 0.000 0.485 129 G N 0.681 109.465 108.800 -0.027 0.000 2.529 129 G HA2 0.192 4.153 3.960 0.002 0.000 0.234 129 G HA3 0.192 4.153 3.960 0.002 0.000 0.234 129 G C -0.071 174.812 174.900 -0.029 0.000 1.527 129 G CA 0.459 45.539 45.100 -0.033 0.000 1.062 129 G HN 0.148 nan 8.290 nan 0.000 0.558 130 T N -2.999 111.537 114.554 -0.029 0.000 2.802 130 T HA 0.259 4.610 4.350 0.002 0.000 0.311 130 T C 0.665 175.351 174.700 -0.025 0.000 1.405 130 T CA -0.343 61.742 62.100 -0.026 0.000 1.016 130 T CB 1.585 70.437 68.868 -0.027 0.000 1.352 130 T HN 0.252 nan 8.240 nan 0.000 0.498 131 Q N 1.351 121.137 119.800 -0.022 0.000 2.118 131 Q HA -0.174 4.166 4.340 0.002 0.000 0.211 131 Q C 1.980 177.965 176.000 -0.025 0.000 0.998 131 Q CA 1.943 57.733 55.803 -0.022 0.000 0.872 131 Q CB -0.271 28.456 28.738 -0.019 0.000 0.925 131 Q HN 0.626 nan 8.270 nan 0.000 0.414 132 K N 0.689 121.073 120.400 -0.027 0.000 2.020 132 K HA -0.189 4.132 4.320 0.002 0.000 0.212 132 K C 1.416 177.993 176.600 -0.039 0.000 1.050 132 K CA 1.862 58.130 56.287 -0.033 0.000 0.929 132 K CB -0.226 32.254 32.500 -0.033 0.000 0.714 132 K HN 0.209 nan 8.250 nan 0.000 0.443 133 D N 1.016 121.396 120.400 -0.033 0.000 2.117 133 D HA -0.183 4.458 4.640 0.002 0.000 0.197 133 D C 1.972 178.264 176.300 -0.013 0.000 0.987 133 D CA 0.810 54.795 54.000 -0.025 0.000 0.829 133 D CB -0.214 40.575 40.800 -0.019 0.000 0.961 133 D HN 0.172 nan 8.370 nan 0.000 0.460 134 L N 1.145 122.358 121.223 -0.017 0.000 2.083 134 L HA -0.124 4.217 4.340 0.002 0.000 0.209 134 L C 2.154 179.014 176.870 -0.018 0.000 1.083 134 L CA 1.450 56.281 54.840 -0.014 0.000 0.752 134 L CB -0.634 41.414 42.059 -0.019 0.000 0.899 134 L HN -0.164 nan 8.230 nan 0.000 0.433 135 S N -0.251 115.433 115.700 -0.025 0.000 2.354 135 S HA -0.176 4.295 4.470 0.002 0.000 0.219 135 S C 1.783 176.363 174.600 -0.034 0.000 1.035 135 S CA 1.421 59.602 58.200 -0.031 0.000 1.037 135 S CB -0.412 62.767 63.200 -0.035 0.000 0.956 135 S HN 0.485 nan 8.310 nan 0.000 0.428 136 E N 1.104 121.277 120.200 -0.045 0.000 2.160 136 E HA -0.042 4.309 4.350 0.002 0.000 0.195 136 E C 2.052 178.676 176.600 0.040 0.000 0.991 136 E CA 0.652 57.025 56.400 -0.045 0.000 0.810 136 E CB -0.408 29.186 29.700 -0.176 0.000 0.742 136 E HN 0.456 nan 8.360 nan 0.000 0.466 137 L N 0.269 121.522 121.223 0.050 0.000 2.109 137 L HA -0.157 4.184 4.340 0.002 0.000 0.207 137 L C 2.594 179.419 176.870 -0.075 0.000 1.086 137 L CA 0.880 55.755 54.840 0.059 0.000 0.760 137 L CB -0.178 41.949 42.059 0.112 0.000 0.910 137 L HN 0.120 nan 8.230 nan 0.000 0.437 138 Q N -0.117 119.651 119.800 -0.052 0.000 2.046 138 Q HA -0.211 4.130 4.340 0.002 0.000 0.200 138 Q C 1.782 177.718 176.000 -0.106 0.000 0.975 138 Q CA 1.785 57.547 55.803 -0.068 0.000 0.836 138 Q CB 0.016 28.730 28.738 -0.040 0.000 0.896 138 Q HN 0.442 nan 8.270 nan 0.000 0.428 139 D N 0.446 120.794 120.400 -0.087 0.000 2.123 139 D HA -0.168 4.473 4.640 0.002 0.000 0.196 139 D C 1.670 177.878 176.300 -0.153 0.000 0.992 139 D CA 1.393 55.341 54.000 -0.086 0.000 0.833 139 D CB -0.301 40.470 40.800 -0.047 0.000 0.954 139 D HN 0.296 nan 8.370 nan 0.000 0.455 140 A N 0.687 123.358 122.820 -0.248 0.000 1.908 140 A HA -0.247 4.074 4.320 0.002 0.000 0.218 140 A C 2.065 179.246 177.584 -0.671 0.000 1.181 140 A CA 1.986 53.722 52.037 -0.500 0.000 0.627 140 A CB -0.560 17.950 19.000 -0.817 0.000 0.818 140 A HN 0.205 nan 8.150 nan 0.000 0.445 141 K N -0.921 119.087 120.400 -0.652 0.000 2.026 141 K HA -0.109 4.212 4.320 0.002 0.000 0.208 141 K C 1.797 178.318 176.600 -0.130 0.000 1.048 141 K CA 1.387 57.485 56.287 -0.316 0.000 0.929 141 K CB -0.287 32.146 32.500 -0.112 0.000 0.713 141 K HN 0.273 nan 8.250 nan 0.000 0.439 142 L N 1.824 122.977 121.223 -0.117 0.000 2.046 142 L HA -0.160 4.181 4.340 0.002 0.000 0.208 142 L C 2.452 179.291 176.870 -0.051 0.000 1.077 142 L CA 1.631 56.434 54.840 -0.062 0.000 0.747 142 L CB -0.590 41.438 42.059 -0.051 0.000 0.896 142 L HN 0.175 nan 8.230 nan 0.000 0.432 143 K N -0.037 120.321 120.400 -0.069 0.000 2.097 143 K HA -0.067 4.254 4.320 0.002 0.000 0.205 143 K C 2.010 178.596 176.600 -0.023 0.000 1.050 143 K CA 1.328 57.591 56.287 -0.041 0.000 0.938 143 K CB -0.127 32.348 32.500 -0.040 0.000 0.718 143 K HN 0.258 nan 8.250 nan 0.000 0.442 144 A N 1.653 124.454 122.820 -0.031 0.000 1.865 144 A HA -0.196 4.125 4.320 0.002 0.000 0.217 144 A C 1.983 179.584 177.584 0.028 0.000 1.191 144 A CA 1.958 54.011 52.037 0.026 0.000 0.623 144 A CB -0.532 18.525 19.000 0.096 0.000 0.826 144 A HN 0.544 nan 8.150 nan 0.000 0.444 145 E N -0.819 119.391 120.200 0.017 0.000 2.152 145 E HA -0.047 4.304 4.350 0.002 0.000 0.192 145 E C 1.968 178.572 176.600 0.007 0.000 0.983 145 E CA 0.586 56.996 56.400 0.016 0.000 0.818 145 E CB -0.327 29.381 29.700 0.012 0.000 0.758 145 E HN 0.610 nan 8.360 nan 0.000 0.467 146 G N 1.139 109.938 108.800 -0.001 0.000 2.534 146 G HA2 -0.154 3.807 3.960 0.002 0.000 0.217 146 G HA3 -0.154 3.807 3.960 0.002 0.000 0.217 146 G C 1.505 176.407 174.900 0.002 0.000 1.128 146 G CA 0.087 45.185 45.100 -0.002 0.000 0.784 146 G HN 0.066 nan 8.290 nan 0.000 0.542 147 L N -0.234 120.993 121.223 0.006 0.000 1.971 147 L HA 0.024 4.365 4.340 0.002 0.000 0.215 147 L C 1.379 178.254 176.870 0.008 0.000 1.072 147 L CA 1.751 56.596 54.840 0.009 0.000 0.758 147 L CB -0.312 41.756 42.059 0.015 0.000 0.889 147 L HN 0.521 nan 8.230 nan 0.000 0.433 148 E N 0.000 120.205 120.200 0.008 0.000 2.725 148 E HA 0.000 4.351 4.350 0.002 0.000 0.291 148 E CA 0.000 56.404 56.400 0.006 0.000 0.976 148 E CB 0.000 29.703 29.700 0.006 0.000 0.812 148 E HN 0.000 nan 8.360 nan 0.000 0.440