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 2ww9_1_K DATA FIRST_RESID 57 DATA SEQUENCE LDSYKVIEQP ITSETAMKKV EDGNILVFQV SMKANKYQIK KAVKELYEVD DATA SEQUENCE VLKVNTLVRP NGTKKAYVRL TADYDALDIA NRI 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 57 L HA 0.000 nan 4.340 nan 0.000 0.249 57 L C 0.000 176.885 176.870 0.026 0.000 1.165 57 L CA 0.000 54.850 54.840 0.016 0.000 0.813 57 L CB 0.000 42.065 42.059 0.009 0.000 0.961 58 D N 1.999 122.420 120.400 0.035 0.000 2.571 58 D HA 0.179 4.819 4.640 0.000 0.000 0.239 58 D C 0.107 176.466 176.300 0.098 0.000 1.267 58 D CA 0.188 54.224 54.000 0.059 0.000 0.823 58 D CB 1.345 42.178 40.800 0.054 0.000 1.056 58 D HN 0.295 nan 8.370 nan 0.000 0.494 59 S N -0.030 115.710 115.700 0.066 0.000 2.747 59 S HA 0.649 5.119 4.470 0.000 0.000 0.300 59 S C -0.942 173.694 174.600 0.059 0.000 1.121 59 S CA -0.559 57.660 58.200 0.032 0.000 0.995 59 S CB 0.886 64.022 63.200 -0.106 0.000 1.113 59 S HN 0.200 nan 8.310 nan 0.000 0.547 60 Y N -0.613 119.690 120.300 0.005 0.000 2.705 60 Y HA 0.632 5.182 4.550 0.000 0.000 0.332 60 Y C 0.367 176.263 175.900 -0.006 0.000 1.157 60 Y CA -1.080 57.020 58.100 0.001 0.000 1.091 60 Y CB 0.609 39.071 38.460 0.004 0.000 1.301 60 Y HN 0.517 nan 8.280 nan 0.000 0.488 61 K N 0.731 121.178 120.400 0.079 0.000 2.404 61 K HA 0.187 4.507 4.320 0.000 0.000 0.194 61 K C 0.973 177.562 176.600 -0.020 0.000 1.023 61 K CA 0.843 57.127 56.287 -0.004 0.000 1.094 61 K CB 0.088 32.614 32.500 0.044 0.000 0.841 61 K HN 0.759 nan 8.250 nan 0.000 0.523 62 V N -0.957 118.991 119.914 0.057 0.000 0.669 62 V HA -0.426 3.694 4.120 0.000 0.000 0.092 62 V C 0.735 176.876 176.094 0.078 0.000 1.097 62 V CA 1.383 63.744 62.300 0.101 0.000 3.167 62 V CB -1.514 30.296 31.823 -0.023 0.000 0.362 62 V HN 0.199 nan 8.190 nan 0.000 0.340 63 I N 2.376 122.940 120.570 -0.011 0.000 2.664 63 I HA 0.061 4.231 4.170 0.000 0.000 0.284 63 I C 1.696 177.854 176.117 0.068 0.000 1.154 63 I CA 1.003 62.307 61.300 0.007 0.000 1.402 63 I CB 0.289 38.240 38.000 -0.081 0.000 1.395 63 I HN 0.541 nan 8.210 nan 0.000 0.545 64 E N 4.970 125.229 120.200 0.099 0.000 2.127 64 E HA -0.011 4.339 4.350 0.000 0.000 0.191 64 E C 0.176 176.840 176.600 0.107 0.000 0.964 64 E CA 0.505 56.960 56.400 0.091 0.000 0.832 64 E CB 0.346 30.093 29.700 0.079 0.000 0.790 64 E HN 0.657 nan 8.360 nan 0.000 0.465 65 Q N -0.231 119.659 119.800 0.151 0.000 2.578 65 Q HA 0.320 4.660 4.340 0.000 0.000 0.284 65 Q C -3.096 173.057 176.000 0.256 0.000 0.960 65 Q CA -2.253 53.651 55.803 0.168 0.000 0.809 65 Q CB 1.403 30.201 28.738 0.101 0.000 1.462 65 Q HN -0.202 nan 8.270 nan 0.000 0.392 66 P HA 0.329 nan 4.420 nan 0.000 0.280 66 P C -0.356 176.919 177.300 -0.042 0.000 1.244 66 P CA -0.379 62.737 63.100 0.028 0.000 0.784 66 P CB 0.980 32.616 31.700 -0.107 0.000 0.913 67 I N 2.011 122.519 120.570 -0.103 0.000 2.395 67 I HA 0.297 4.467 4.170 0.000 0.000 0.289 67 I C -0.375 175.669 176.117 -0.122 0.000 1.023 67 I CA -0.052 61.202 61.300 -0.076 0.000 1.350 67 I CB 1.018 38.988 38.000 -0.050 0.000 1.409 67 I HN 0.243 nan 8.210 nan 0.000 0.507 68 T N 5.658 120.164 114.554 -0.081 0.000 2.824 68 T HA 0.698 5.048 4.350 0.000 0.000 0.282 68 T C -0.703 173.962 174.700 -0.058 0.000 0.993 68 T CA -0.118 61.934 62.100 -0.081 0.000 0.967 68 T CB 0.682 69.510 68.868 -0.065 0.000 0.960 68 T HN 0.884 nan 8.240 nan 0.000 0.441 69 S N 2.938 118.600 115.700 -0.062 0.000 2.661 69 S HA 0.390 4.860 4.470 0.000 0.000 0.268 69 S C 0.730 175.300 174.600 -0.050 0.000 1.162 69 S CA -0.611 57.561 58.200 -0.048 0.000 0.817 69 S CB 1.040 64.215 63.200 -0.043 0.000 1.141 69 S HN 0.663 nan 8.310 nan 0.000 0.477 70 E N 0.600 120.776 120.200 -0.039 0.000 2.077 70 E HA -0.042 4.308 4.350 0.000 0.000 0.193 70 E C 1.599 178.172 176.600 -0.045 0.000 0.989 70 E CA 2.055 58.433 56.400 -0.037 0.000 0.800 70 E CB -1.030 28.654 29.700 -0.026 0.000 0.746 70 E HN 0.631 nan 8.360 nan 0.000 0.452 71 T N -1.050 113.474 114.554 -0.051 0.000 2.978 71 T HA 0.193 4.543 4.350 0.000 0.000 0.262 71 T C 1.779 176.419 174.700 -0.099 0.000 1.063 71 T CA 0.991 63.054 62.100 -0.061 0.000 1.140 71 T CB -0.371 68.469 68.868 -0.047 0.000 0.886 71 T HN 0.298 nan 8.240 nan 0.000 0.470 72 A N 1.778 124.531 122.820 -0.111 0.000 1.898 72 A HA 0.033 4.353 4.320 0.000 0.000 0.216 72 A C 2.366 179.861 177.584 -0.148 0.000 1.181 72 A CA 1.342 53.286 52.037 -0.155 0.000 0.620 72 A CB -0.532 18.380 19.000 -0.147 0.000 0.819 72 A HN 0.456 nan 8.150 nan 0.000 0.442 73 M N -0.480 119.057 119.600 -0.106 0.000 2.229 73 M HA -0.061 4.419 4.480 0.000 0.000 0.264 73 M C 1.941 178.194 176.300 -0.078 0.000 1.063 73 M CA 1.261 56.509 55.300 -0.087 0.000 1.114 73 M CB -0.911 31.651 32.600 -0.063 0.000 1.387 73 M HN 0.356 nan 8.290 nan 0.000 0.420 74 K N 0.463 120.819 120.400 -0.073 0.000 2.148 74 K HA -0.121 4.199 4.320 0.000 0.000 0.204 74 K C 1.936 178.494 176.600 -0.070 0.000 1.050 74 K CA 1.012 57.263 56.287 -0.059 0.000 0.942 74 K CB -0.008 32.464 32.500 -0.047 0.000 0.724 74 K HN 0.363 nan 8.250 nan 0.000 0.446 75 K N 0.460 120.792 120.400 -0.113 0.000 2.097 75 K HA -0.097 4.223 4.320 0.000 0.000 0.206 75 K C 2.010 178.548 176.600 -0.103 0.000 1.049 75 K CA 1.026 57.228 56.287 -0.142 0.000 0.933 75 K CB -0.050 32.278 32.500 -0.287 0.000 0.717 75 K HN -0.064 nan 8.250 nan 0.000 0.442 76 V N 1.858 121.714 119.914 -0.097 0.000 2.343 76 V HA -0.257 3.863 4.120 0.000 0.000 0.247 76 V C 1.936 178.012 176.094 -0.030 0.000 1.051 76 V CA 1.844 64.107 62.300 -0.060 0.000 1.036 76 V CB -0.498 31.286 31.823 -0.065 0.000 0.654 76 V HN 0.346 nan 8.190 nan 0.000 0.451 77 E N -0.009 120.171 120.200 -0.033 0.000 2.072 77 E HA -0.202 4.148 4.350 0.000 0.000 0.191 77 E C 2.001 178.596 176.600 -0.009 0.000 0.985 77 E CA 1.397 57.785 56.400 -0.020 0.000 0.801 77 E CB -0.213 29.473 29.700 -0.022 0.000 0.750 77 E HN 0.616 nan 8.360 nan 0.000 0.452 78 D N -0.396 119.997 120.400 -0.012 0.000 2.097 78 D HA -0.072 4.568 4.640 0.000 0.000 0.197 78 D C 1.316 177.625 176.300 0.014 0.000 0.984 78 D CA 1.489 55.490 54.000 0.001 0.000 0.826 78 D CB 0.135 40.937 40.800 0.003 0.000 0.973 78 D HN 0.308 nan 8.370 nan 0.000 0.460 79 G N -0.423 108.388 108.800 0.018 0.000 5.542 79 G HA2 0.030 3.990 3.960 0.000 0.000 0.207 79 G HA3 0.030 3.990 3.960 0.000 0.000 0.207 79 G C -0.554 174.371 174.900 0.042 0.000 0.764 79 G CA -0.534 44.587 45.100 0.034 0.000 0.692 79 G HN -0.102 nan 8.290 nan 0.000 0.330 80 N N -0.171 118.556 118.700 0.044 0.000 2.699 80 N HA -0.145 4.595 4.740 0.000 0.000 0.257 80 N C -0.466 175.070 175.510 0.045 0.000 1.077 80 N CA 0.935 54.035 53.050 0.082 0.000 0.702 80 N CB -1.323 37.259 38.487 0.158 0.000 0.886 80 N HN 0.566 nan 8.380 nan 0.000 0.549 81 I N 0.811 121.375 120.570 -0.009 0.000 2.410 81 I HA 0.341 4.511 4.170 0.000 0.000 0.286 81 I C 0.470 176.507 176.117 -0.133 0.000 1.009 81 I CA -0.586 60.679 61.300 -0.059 0.000 1.111 81 I CB 1.272 39.213 38.000 -0.099 0.000 1.262 81 I HN -0.005 nan 8.210 nan 0.000 0.443 82 L N 6.305 127.442 121.223 -0.143 0.000 2.416 82 L HA 0.693 5.033 4.340 0.000 0.000 0.262 82 L C -0.386 176.291 176.870 -0.323 0.000 1.093 82 L CA -0.903 53.762 54.840 -0.293 0.000 0.801 82 L CB 1.953 43.773 42.059 -0.400 0.000 1.191 82 L HN 0.343 nan 8.230 nan 0.000 0.459 83 V N 1.201 120.811 119.914 -0.506 0.000 2.808 83 V HA 0.570 4.690 4.120 0.000 0.000 0.308 83 V C -1.435 174.364 176.094 -0.493 0.000 1.099 83 V CA -0.302 61.803 62.300 -0.324 0.000 0.920 83 V CB 2.028 33.691 31.823 -0.266 0.000 1.014 83 V HN 0.527 nan 8.190 nan 0.000 0.425 84 F N 2.942 122.884 119.950 -0.013 0.000 2.640 84 F HA 0.680 5.207 4.527 -0.000 0.000 0.324 84 F C -0.015 175.798 175.800 0.022 0.000 1.077 84 F CA -0.726 57.280 58.000 0.010 0.000 0.965 84 F CB 2.253 41.267 39.000 0.022 0.000 1.351 84 F HN 0.344 nan 8.300 nan 0.000 0.487 85 Q N 2.045 122.002 119.800 0.263 0.000 2.325 85 Q HA 0.624 4.964 4.340 0.000 0.000 0.270 85 Q C -1.219 174.878 176.000 0.162 0.000 1.020 85 Q CA -0.856 55.044 55.803 0.161 0.000 0.785 85 Q CB 2.804 31.604 28.738 0.103 0.000 1.259 85 Q HN 0.551 nan 8.270 nan 0.000 0.452 86 V N -0.908 119.081 119.914 0.126 0.000 3.046 86 V HA 0.615 4.735 4.120 0.000 0.000 0.316 86 V C 0.290 176.436 176.094 0.086 0.000 1.104 86 V CA -0.934 61.429 62.300 0.105 0.000 1.006 86 V CB 1.794 33.673 31.823 0.093 0.000 1.058 86 V HN 0.712 nan 8.190 nan 0.000 0.440 87 S N 2.191 117.946 115.700 0.091 0.000 2.553 87 S HA 0.038 4.508 4.470 0.000 0.000 0.271 87 S C 0.922 175.517 174.600 -0.008 0.000 1.362 87 S CA 0.202 58.422 58.200 0.034 0.000 1.010 87 S CB 0.063 63.267 63.200 0.008 0.000 0.865 87 S HN 0.932 nan 8.310 nan 0.000 0.543 88 M N 0.925 120.490 119.600 -0.059 0.000 2.492 88 M HA 0.038 4.518 4.480 0.000 0.000 0.262 88 M C 0.817 177.062 176.300 -0.091 0.000 1.090 88 M CA 1.475 56.742 55.300 -0.055 0.000 1.110 88 M CB -0.510 32.059 32.600 -0.052 0.000 1.407 88 M HN 0.540 nan 8.290 nan 0.000 0.470 89 K N 0.071 120.349 120.400 -0.203 0.000 2.374 89 K HA 0.261 4.581 4.320 0.000 0.000 0.196 89 K C 0.497 177.026 176.600 -0.118 0.000 1.023 89 K CA -0.137 55.994 56.287 -0.259 0.000 1.103 89 K CB 0.297 32.448 32.500 -0.581 0.000 0.848 89 K HN 0.218 nan 8.250 nan 0.000 0.528 90 A N 2.105 124.940 122.820 0.025 0.000 2.511 90 A HA 0.039 4.359 4.320 0.000 0.000 0.242 90 A C -0.075 177.610 177.584 0.169 0.000 1.069 90 A CA 0.024 52.201 52.037 0.235 0.000 0.763 90 A CB 0.006 19.118 19.000 0.187 0.000 1.001 90 A HN 0.188 nan 8.150 nan 0.000 0.498 91 N N 0.543 119.363 118.700 0.201 0.000 2.404 91 N HA 0.307 5.048 4.740 0.000 0.000 0.297 91 N C 0.875 176.448 175.510 0.105 0.000 1.163 91 N CA -0.769 52.365 53.050 0.141 0.000 0.864 91 N CB 1.129 39.714 38.487 0.164 0.000 1.247 91 N HN 0.437 nan 8.380 nan 0.000 0.510 92 K N 1.095 121.552 120.400 0.094 0.000 2.057 92 K HA -0.180 4.140 4.320 0.000 0.000 0.207 92 K C 1.399 178.037 176.600 0.063 0.000 1.049 92 K CA 1.352 57.681 56.287 0.071 0.000 0.931 92 K CB -0.619 31.924 32.500 0.071 0.000 0.714 92 K HN 0.639 nan 8.250 nan 0.000 0.440 93 Y N 2.530 122.827 120.300 -0.004 0.000 2.181 93 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 93 Y C 2.120 177.999 175.900 -0.035 0.000 1.146 93 Y CA 1.632 59.721 58.100 -0.018 0.000 1.164 93 Y CB -0.134 38.317 38.460 -0.016 0.000 0.982 93 Y HN 0.136 nan 8.280 nan 0.000 0.515 94 Q N -0.362 119.333 119.800 -0.176 0.000 2.311 94 Q HA -0.039 4.301 4.340 0.000 0.000 0.203 94 Q C 2.204 178.054 176.000 -0.250 0.000 0.954 94 Q CA 1.344 56.983 55.803 -0.274 0.000 0.885 94 Q CB 0.039 28.680 28.738 -0.162 0.000 0.963 94 Q HN 0.555 nan 8.270 nan 0.000 0.471 95 I N 0.879 121.348 120.570 -0.168 0.000 2.252 95 I HA -0.265 3.905 4.170 0.000 0.000 0.245 95 I C 2.354 178.351 176.117 -0.201 0.000 1.102 95 I CA 1.063 62.263 61.300 -0.167 0.000 1.385 95 I CB -0.194 37.753 38.000 -0.089 0.000 1.064 95 I HN 0.083 nan 8.210 nan 0.000 0.414 96 K N 1.956 122.235 120.400 -0.202 0.000 2.063 96 K HA -0.231 4.089 4.320 0.000 0.000 0.208 96 K C 2.069 178.528 176.600 -0.235 0.000 1.048 96 K CA 1.797 57.969 56.287 -0.192 0.000 0.928 96 K CB -0.264 32.137 32.500 -0.165 0.000 0.713 96 K HN 0.118 nan 8.250 nan 0.000 0.442 97 K N -0.518 119.663 120.400 -0.365 0.000 2.062 97 K HA -0.005 4.315 4.320 0.000 0.000 0.205 97 K C 1.989 178.466 176.600 -0.205 0.000 1.051 97 K CA 1.092 57.183 56.287 -0.328 0.000 0.941 97 K CB -0.265 31.942 32.500 -0.489 0.000 0.719 97 K HN 0.250 nan 8.250 nan 0.000 0.440 98 A N 0.545 123.240 122.820 -0.209 0.000 1.898 98 A HA -0.082 4.238 4.320 0.000 0.000 0.216 98 A C 2.153 179.678 177.584 -0.099 0.000 1.181 98 A CA 1.393 53.334 52.037 -0.159 0.000 0.620 98 A CB -0.484 18.402 19.000 -0.189 0.000 0.819 98 A HN 0.164 nan 8.150 nan 0.000 0.442 99 V N 0.320 120.167 119.914 -0.111 0.000 2.515 99 V HA -0.171 3.949 4.120 0.000 0.000 0.250 99 V C 2.558 178.715 176.094 0.106 0.000 1.058 99 V CA 1.940 64.248 62.300 0.014 0.000 1.064 99 V CB -0.540 31.205 31.823 -0.131 0.000 0.675 99 V HN 0.443 nan 8.190 nan 0.000 0.461 100 K N 0.788 121.185 120.400 -0.004 0.000 2.057 100 K HA -0.145 4.176 4.320 0.000 0.000 0.207 100 K C 1.726 178.345 176.600 0.032 0.000 1.049 100 K CA 1.571 57.862 56.287 0.007 0.000 0.931 100 K CB -0.105 32.370 32.500 -0.042 0.000 0.714 100 K HN 0.579 nan 8.250 nan 0.000 0.440 101 E N -0.292 119.907 120.200 -0.001 0.000 2.463 101 E HA 0.093 4.443 4.350 0.000 0.000 0.193 101 E C 0.898 177.477 176.600 -0.036 0.000 1.041 101 E CA -0.104 56.285 56.400 -0.019 0.000 0.879 101 E CB 0.426 30.099 29.700 -0.045 0.000 0.997 101 E HN 0.161 nan 8.360 nan 0.000 0.478 102 L N -0.993 120.217 121.223 -0.022 0.000 2.966 102 L HA 0.215 4.555 4.340 0.000 0.000 0.262 102 L C 0.262 176.907 176.870 -0.374 0.000 1.165 102 L CA 0.198 54.918 54.840 -0.200 0.000 0.978 102 L CB 0.592 42.501 42.059 -0.251 0.000 1.337 102 L HN 0.157 nan 8.230 nan 0.000 0.563 103 Y N -1.788 118.561 120.300 0.082 0.000 2.772 103 Y HA 0.150 4.700 4.550 0.000 0.000 0.287 103 Y C 0.033 176.055 175.900 0.203 0.000 0.985 103 Y CA -0.746 57.459 58.100 0.174 0.000 1.207 103 Y CB 0.712 39.347 38.460 0.293 0.000 1.425 103 Y HN -0.014 nan 8.280 nan 0.000 0.587 104 E N 1.207 121.549 120.200 0.236 0.000 2.442 104 E HA -0.103 4.247 4.350 0.000 0.000 0.177 104 E C -0.941 175.771 176.600 0.186 0.000 1.505 104 E CA 0.726 57.225 56.400 0.165 0.000 0.662 104 E CB -1.053 28.722 29.700 0.126 0.000 1.117 104 E HN 0.366 nan 8.360 nan 0.000 0.375 105 V N -0.678 119.288 119.914 0.087 0.000 3.139 105 V HA 0.947 5.067 4.120 0.000 0.000 0.310 105 V C -0.341 175.728 176.094 -0.043 0.000 1.260 105 V CA -0.154 62.127 62.300 -0.033 0.000 1.064 105 V CB 2.424 34.121 31.823 -0.210 0.000 1.160 105 V HN 0.321 nan 8.190 nan 0.000 0.470 106 D N -1.014 119.328 120.400 -0.096 0.000 2.947 106 D HA 0.628 5.268 4.640 0.000 0.000 0.224 106 D C -1.397 174.836 176.300 -0.110 0.000 1.230 106 D CA -0.261 53.695 54.000 -0.072 0.000 0.871 106 D CB 2.404 43.184 40.800 -0.032 0.000 1.671 106 D HN 0.635 nan 8.370 nan 0.000 0.507 107 V N 4.366 124.227 119.914 -0.089 0.000 2.481 107 V HA 0.315 4.435 4.120 0.000 0.000 0.286 107 V C 0.806 176.871 176.094 -0.049 0.000 1.042 107 V CA -0.429 61.819 62.300 -0.087 0.000 0.928 107 V CB 1.560 33.339 31.823 -0.073 0.000 0.986 107 V HN 0.614 nan 8.190 nan 0.000 0.462 108 L N 3.924 125.124 121.223 -0.038 0.000 2.857 108 L HA 0.481 4.821 4.340 0.000 0.000 0.249 108 L C 0.292 177.158 176.870 -0.007 0.000 1.172 108 L CA 0.178 55.008 54.840 -0.018 0.000 0.980 108 L CB 0.114 42.164 42.059 -0.014 0.000 1.299 108 L HN 0.668 nan 8.230 nan 0.000 0.535 109 K N 0.337 120.735 120.400 -0.002 0.000 2.707 109 K HA 0.311 4.631 4.320 0.000 0.000 0.275 109 K C -1.940 174.668 176.600 0.014 0.000 1.060 109 K CA -0.406 55.879 56.287 -0.003 0.000 0.969 109 K CB 1.761 34.248 32.500 -0.021 0.000 1.379 109 K HN -0.230 nan 8.250 nan 0.000 0.409 110 V N 3.697 123.615 119.914 0.007 0.000 2.540 110 V HA 0.591 4.711 4.120 0.000 0.000 0.302 110 V C -0.776 175.319 176.094 0.001 0.000 1.035 110 V CA -0.711 61.604 62.300 0.025 0.000 0.873 110 V CB 1.536 33.372 31.823 0.022 0.000 0.992 110 V HN 0.919 nan 8.190 nan 0.000 0.428 111 N N 1.472 120.173 118.700 0.002 0.000 2.367 111 N HA 0.807 5.547 4.740 0.000 0.000 0.278 111 N C -1.074 174.451 175.510 0.024 0.000 1.117 111 N CA -0.812 52.221 53.050 -0.027 0.000 0.867 111 N CB 2.712 41.130 38.487 -0.115 0.000 1.649 111 N HN 0.614 nan 8.380 nan 0.000 0.479 112 T N -0.398 114.173 114.554 0.028 0.000 2.916 112 T HA 0.723 5.073 4.350 0.000 0.000 0.305 112 T C -0.857 173.869 174.700 0.043 0.000 1.119 112 T CA -0.656 61.479 62.100 0.058 0.000 1.008 112 T CB 1.458 70.363 68.868 0.061 0.000 1.129 112 T HN 0.491 nan 8.240 nan 0.000 0.480 113 L N 0.869 122.125 121.223 0.054 0.000 2.630 113 L HA 0.660 5.000 4.340 0.000 0.000 0.258 113 L C -0.539 176.358 176.870 0.044 0.000 1.072 113 L CA -1.528 53.336 54.840 0.042 0.000 0.885 113 L CB 2.254 44.338 42.059 0.041 0.000 1.502 113 L HN 0.598 nan 8.230 nan 0.000 0.406 114 V N 0.445 120.378 119.914 0.033 0.000 3.083 114 V HA 0.526 4.646 4.120 0.000 0.000 0.306 114 V C -0.100 176.012 176.094 0.030 0.000 1.077 114 V CA -0.445 61.872 62.300 0.028 0.000 1.073 114 V CB 1.368 33.203 31.823 0.020 0.000 1.081 114 V HN 0.721 nan 8.190 nan 0.000 0.474 115 R N 2.436 122.952 120.500 0.027 0.000 2.774 115 R HA 0.437 4.777 4.340 0.000 0.000 0.272 115 R C -2.235 174.076 176.300 0.018 0.000 1.000 115 R CA -1.583 54.532 56.100 0.024 0.000 0.906 115 R CB 2.453 32.770 30.300 0.028 0.000 1.227 115 R HN 0.503 nan 8.270 nan 0.000 0.468 116 P HA -0.032 nan 4.420 nan 0.000 0.239 116 P C 0.118 177.425 177.300 0.011 0.000 1.184 116 P CA 0.909 64.016 63.100 0.011 0.000 0.760 116 P CB 0.047 31.753 31.700 0.009 0.000 0.884 117 N N -0.538 118.170 118.700 0.014 0.000 2.457 117 N HA -0.003 4.737 4.740 0.000 0.000 0.180 117 N C 1.500 177.019 175.510 0.015 0.000 1.050 117 N CA 1.106 54.165 53.050 0.015 0.000 0.906 117 N CB -0.052 38.446 38.487 0.019 0.000 0.968 117 N HN 0.109 nan 8.380 nan 0.000 0.445 118 G N -0.653 108.156 108.800 0.015 0.000 2.454 118 G HA2 -0.311 3.649 3.960 0.000 0.000 0.225 118 G HA3 -0.311 3.649 3.960 0.000 0.000 0.225 118 G C 0.421 175.330 174.900 0.015 0.000 1.138 118 G CA 0.468 45.576 45.100 0.012 0.000 0.667 118 G HN 0.449 nan 8.290 nan 0.000 0.512 119 T N 1.739 116.306 114.554 0.021 0.000 2.928 119 T HA 0.376 4.726 4.350 0.000 0.000 0.305 119 T C 0.419 175.143 174.700 0.040 0.000 1.035 119 T CA 0.861 62.980 62.100 0.031 0.000 1.145 119 T CB 0.526 69.418 68.868 0.040 0.000 0.963 119 T HN 0.493 nan 8.240 nan 0.000 0.545 120 K N 4.648 125.076 120.400 0.047 0.000 2.285 120 K HA 0.193 4.513 4.320 0.000 0.000 0.286 120 K C 0.466 177.112 176.600 0.076 0.000 1.072 120 K CA -0.714 55.605 56.287 0.053 0.000 0.913 120 K CB 0.339 32.869 32.500 0.050 0.000 1.067 120 K HN 0.691 nan 8.250 nan 0.000 0.479 121 K N 2.128 122.573 120.400 0.075 0.000 2.436 121 K HA 0.240 4.560 4.320 0.000 0.000 0.275 121 K C -0.874 175.800 176.600 0.124 0.000 0.999 121 K CA -0.386 55.958 56.287 0.095 0.000 0.980 121 K CB 1.052 33.599 32.500 0.079 0.000 0.919 121 K HN 0.428 nan 8.250 nan 0.000 0.484 122 A N 4.002 126.921 122.820 0.165 0.000 2.385 122 A HA 0.271 4.591 4.320 0.000 0.000 0.290 122 A C -1.947 175.789 177.584 0.254 0.000 1.094 122 A CA -0.752 51.401 52.037 0.195 0.000 0.729 122 A CB 0.567 19.679 19.000 0.187 0.000 1.194 122 A HN 0.834 nan 8.150 nan 0.000 0.442 123 Y N 3.322 123.666 120.300 0.073 0.000 2.369 123 Y HA 0.568 5.118 4.550 -0.000 0.000 0.337 123 Y C -1.075 174.853 175.900 0.047 0.000 0.961 123 Y CA -0.716 57.411 58.100 0.045 0.000 1.186 123 Y CB 1.149 39.621 38.460 0.021 0.000 1.139 123 Y HN 0.404 nan 8.280 nan 0.000 0.494 124 V N 7.843 127.942 119.914 0.307 0.000 2.409 124 V HA 0.392 4.512 4.120 0.000 0.000 0.290 124 V C -0.252 175.923 176.094 0.135 0.000 1.017 124 V CA -0.818 61.600 62.300 0.197 0.000 0.841 124 V CB 1.328 33.271 31.823 0.199 0.000 1.003 124 V HN 0.766 nan 8.190 nan 0.000 0.426 125 R N 3.955 124.530 120.500 0.126 0.000 2.459 125 R HA 0.806 5.146 4.340 0.000 0.000 0.281 125 R C -1.302 174.980 176.300 -0.031 0.000 1.050 125 R CA -0.360 55.780 56.100 0.066 0.000 1.055 125 R CB 1.016 31.370 30.300 0.089 0.000 1.045 125 R HN 0.642 nan 8.270 nan 0.000 0.495 126 L N 0.812 121.986 121.223 -0.081 0.000 2.327 126 L HA 0.407 4.747 4.340 0.000 0.000 0.258 126 L C -0.069 176.730 176.870 -0.117 0.000 1.024 126 L CA -0.924 53.786 54.840 -0.218 0.000 0.825 126 L CB 2.344 44.079 42.059 -0.541 0.000 1.386 126 L HN 0.657 nan 8.230 nan 0.000 0.417 127 T N 0.339 114.815 114.554 -0.130 0.000 2.903 127 T HA 0.087 4.437 4.350 0.000 0.000 0.314 127 T C 1.171 175.914 174.700 0.071 0.000 1.078 127 T CA 0.390 62.480 62.100 -0.016 0.000 1.114 127 T CB 1.212 70.077 68.868 -0.006 0.000 0.987 127 T HN 0.736 nan 8.240 nan 0.000 0.548 128 A N 1.788 124.650 122.820 0.070 0.000 1.930 128 A HA -0.088 4.232 4.320 0.000 0.000 0.217 128 A C 1.944 179.590 177.584 0.104 0.000 1.175 128 A CA 1.292 53.378 52.037 0.082 0.000 0.627 128 A CB -0.366 18.664 19.000 0.051 0.000 0.815 128 A HN 0.889 nan 8.150 nan 0.000 0.443 129 D N -1.897 118.565 120.400 0.104 0.000 2.347 129 D HA -0.088 4.552 4.640 0.000 0.000 0.215 129 D C 1.456 177.838 176.300 0.138 0.000 0.976 129 D CA 0.821 54.878 54.000 0.095 0.000 0.884 129 D CB -0.120 40.725 40.800 0.075 0.000 0.915 129 D HN 0.606 nan 8.370 nan 0.000 0.526 130 Y N 2.244 122.556 120.300 0.020 0.000 2.097 130 Y HA -0.207 4.343 4.550 0.000 0.000 0.282 130 Y C -0.044 175.872 175.900 0.027 0.000 1.152 130 Y CA 1.793 59.909 58.100 0.027 0.000 1.136 130 Y CB -0.148 38.325 38.460 0.023 0.000 0.975 130 Y HN -0.100 nan 8.280 nan 0.000 0.498 131 D N -2.047 118.340 120.400 -0.022 0.000 6.041 131 D HA -0.121 4.519 4.640 0.000 0.000 0.239 131 D C 0.026 176.060 176.300 -0.444 0.000 1.667 131 D CA 0.697 54.600 54.000 -0.161 0.000 1.478 131 D CB -0.721 40.002 40.800 -0.128 0.000 0.683 131 D HN 0.550 nan 8.370 nan 0.000 0.375 132 A N 3.528 126.236 122.820 -0.188 0.000 2.348 132 A HA 0.245 4.565 4.320 0.000 0.000 0.224 132 A C 1.875 179.391 177.584 -0.113 0.000 1.227 132 A CA 0.378 52.326 52.037 -0.149 0.000 0.885 132 A CB 0.033 19.100 19.000 0.112 0.000 0.933 132 A HN 0.565 nan 8.150 nan 0.000 0.506 133 L N -1.128 120.031 121.223 -0.106 0.000 2.102 133 L HA 0.047 4.387 4.340 0.000 0.000 0.202 133 L C 1.813 178.642 176.870 -0.070 0.000 1.076 133 L CA 1.811 56.610 54.840 -0.068 0.000 0.761 133 L CB 0.142 42.171 42.059 -0.050 0.000 0.921 133 L HN 0.362 nan 8.230 nan 0.000 0.444 134 D N -0.834 119.511 120.400 -0.092 0.000 2.348 134 D HA -0.063 4.577 4.640 0.000 0.000 0.211 134 D C 1.748 178.009 176.300 -0.065 0.000 0.998 134 D CA 0.453 54.412 54.000 -0.069 0.000 0.873 134 D CB 0.235 40.995 40.800 -0.067 0.000 0.925 134 D HN 0.359 nan 8.370 nan 0.000 0.524 135 I N -0.550 119.959 120.570 -0.101 0.000 3.956 135 I HA 0.250 4.420 4.170 0.000 0.000 0.333 135 I C 1.159 177.314 176.117 0.064 0.000 1.302 135 I CA 0.108 61.388 61.300 -0.033 0.000 1.122 135 I CB 0.324 38.246 38.000 -0.129 0.000 1.013 135 I HN 0.009 nan 8.210 nan 0.000 0.405 136 A N -0.018 122.806 122.820 0.007 0.000 2.390 136 A HA 0.146 4.466 4.320 0.000 0.000 0.232 136 A C 1.202 178.791 177.584 0.009 0.000 1.233 136 A CA 0.010 52.061 52.037 0.023 0.000 0.907 136 A CB -0.304 18.686 19.000 -0.017 0.000 0.967 136 A HN 0.374 nan 8.150 nan 0.000 0.512 137 N N 0.075 118.776 118.700 0.000 0.000 2.238 137 N HA 0.096 4.836 4.740 0.000 0.000 0.222 137 N C 0.885 176.399 175.510 0.006 0.000 1.133 137 N CA 0.132 53.180 53.050 -0.003 0.000 0.854 137 N CB -0.054 38.424 38.487 -0.015 0.000 1.041 137 N HN 0.381 nan 8.380 nan 0.000 0.510 138 R N -0.009 120.506 120.500 0.026 0.000 2.539 138 R HA 0.241 4.581 4.340 0.000 0.000 0.342 138 R C -0.187 176.144 176.300 0.051 0.000 0.941 138 R CA 0.202 56.318 56.100 0.027 0.000 1.146 138 R CB 0.373 30.687 30.300 0.022 0.000 1.541 138 R HN 0.326 nan 8.270 nan 0.000 0.525 139 I N 0.000 120.618 120.570 0.080 0.000 2.984 139 I HA 0.000 4.170 4.170 0.000 0.000 0.288 139 I CA 0.000 61.352 61.300 0.086 0.000 1.566 139 I CB 0.000 38.101 38.000 0.168 0.000 1.214 139 I HN 0.000 nan 8.210 nan 0.000 0.494