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 2wwb_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 0.000 176.888 176.870 0.029 0.000 1.165 57 L CA 0.000 54.852 54.840 0.020 0.000 0.813 57 L CB 0.000 42.066 42.059 0.012 0.000 0.961 58 D N 2.636 123.060 120.400 0.041 0.000 2.804 58 D HA 0.201 4.841 4.640 0.000 0.000 0.308 58 D C -0.189 176.176 176.300 0.108 0.000 1.371 58 D CA 0.124 54.162 54.000 0.063 0.000 0.823 58 D CB 1.476 42.310 40.800 0.056 0.000 1.126 58 D HN 0.281 nan 8.370 nan 0.000 0.467 59 S N 0.159 115.914 115.700 0.091 0.000 2.715 59 S HA 0.713 5.183 4.470 0.000 0.000 0.307 59 S C -1.346 173.311 174.600 0.095 0.000 1.119 59 S CA -0.565 57.687 58.200 0.087 0.000 0.937 59 S CB 1.191 64.352 63.200 -0.064 0.000 1.150 59 S HN 0.243 nan 8.310 nan 0.000 0.521 60 Y N -0.607 119.696 120.300 0.006 0.000 2.669 60 Y HA 0.636 5.186 4.550 0.000 0.000 0.335 60 Y C 0.241 176.138 175.900 -0.005 0.000 1.116 60 Y CA -1.084 57.017 58.100 0.002 0.000 1.081 60 Y CB 0.634 39.097 38.460 0.005 0.000 1.297 60 Y HN 0.540 nan 8.280 nan 0.000 0.484 61 K N 0.878 121.293 120.400 0.024 0.000 2.404 61 K HA 0.203 4.523 4.320 0.000 0.000 0.194 61 K C 0.960 177.521 176.600 -0.065 0.000 1.023 61 K CA 0.840 57.102 56.287 -0.042 0.000 1.094 61 K CB 0.092 32.605 32.500 0.020 0.000 0.841 61 K HN 0.765 nan 8.250 nan 0.000 0.523 62 V N -1.249 118.653 119.914 -0.020 0.000 0.657 62 V HA -0.425 3.695 4.120 0.000 0.000 0.092 62 V C 0.713 176.844 176.094 0.062 0.000 1.242 62 V CA 1.346 63.675 62.300 0.049 0.000 3.205 62 V CB -1.529 30.254 31.823 -0.067 0.000 0.430 62 V HN 0.202 nan 8.190 nan 0.000 0.421 63 I N 2.311 122.868 120.570 -0.022 0.000 2.662 63 I HA 0.087 4.257 4.170 0.000 0.000 0.285 63 I C 1.673 177.829 176.117 0.065 0.000 1.161 63 I CA 0.987 62.288 61.300 0.002 0.000 1.415 63 I CB 0.484 38.433 38.000 -0.085 0.000 1.385 63 I HN 0.530 nan 8.210 nan 0.000 0.552 64 E N 4.838 125.099 120.200 0.100 0.000 2.127 64 E HA -0.010 4.340 4.350 0.000 0.000 0.191 64 E C 0.154 176.820 176.600 0.111 0.000 0.964 64 E CA 0.515 56.971 56.400 0.094 0.000 0.832 64 E CB 0.364 30.114 29.700 0.084 0.000 0.790 64 E HN 0.657 nan 8.360 nan 0.000 0.465 65 Q N -0.407 119.488 119.800 0.158 0.000 2.633 65 Q HA 0.318 4.658 4.340 0.000 0.000 0.289 65 Q C -3.076 173.092 176.000 0.281 0.000 0.940 65 Q CA -2.163 53.748 55.803 0.180 0.000 0.785 65 Q CB 1.356 30.159 28.738 0.108 0.000 1.467 65 Q HN -0.201 nan 8.270 nan 0.000 0.401 66 P HA 0.315 nan 4.420 nan 0.000 0.279 66 P C -0.389 176.880 177.300 -0.052 0.000 1.239 66 P CA -0.346 62.751 63.100 -0.005 0.000 0.789 66 P CB 0.939 32.558 31.700 -0.136 0.000 0.933 67 I N 1.726 122.226 120.570 -0.117 0.000 2.365 67 I HA 0.311 4.481 4.170 0.000 0.000 0.291 67 I C -0.429 175.614 176.117 -0.124 0.000 1.004 67 I CA -0.143 61.109 61.300 -0.081 0.000 1.311 67 I CB 1.132 39.100 38.000 -0.054 0.000 1.401 67 I HN 0.229 nan 8.210 nan 0.000 0.491 68 T N 5.653 120.158 114.554 -0.082 0.000 2.824 68 T HA 0.699 5.049 4.350 0.000 0.000 0.282 68 T C -0.628 174.036 174.700 -0.059 0.000 0.993 68 T CA -0.058 61.993 62.100 -0.081 0.000 0.967 68 T CB 0.659 69.489 68.868 -0.064 0.000 0.960 68 T HN 0.907 nan 8.240 nan 0.000 0.441 69 S N 2.987 118.648 115.700 -0.064 0.000 2.703 69 S HA 0.385 4.855 4.470 0.000 0.000 0.273 69 S C 0.701 175.269 174.600 -0.054 0.000 1.178 69 S CA -0.567 57.603 58.200 -0.050 0.000 0.838 69 S CB 0.915 64.088 63.200 -0.046 0.000 1.178 69 S HN 0.630 nan 8.310 nan 0.000 0.494 70 E N 0.755 120.929 120.200 -0.043 0.000 2.051 70 E HA -0.029 4.321 4.350 0.000 0.000 0.192 70 E C 1.681 178.250 176.600 -0.052 0.000 0.991 70 E CA 2.082 58.457 56.400 -0.041 0.000 0.799 70 E CB -1.198 28.484 29.700 -0.029 0.000 0.748 70 E HN 0.632 nan 8.360 nan 0.000 0.449 71 T N -0.862 113.657 114.554 -0.058 0.000 2.896 71 T HA 0.112 4.462 4.350 0.000 0.000 0.263 71 T C 1.793 176.424 174.700 -0.114 0.000 1.050 71 T CA 1.221 63.278 62.100 -0.072 0.000 1.140 71 T CB -0.422 68.412 68.868 -0.057 0.000 0.877 71 T HN 0.301 nan 8.240 nan 0.000 0.457 72 A N 1.709 124.456 122.820 -0.123 0.000 1.902 72 A HA 0.017 4.337 4.320 0.000 0.000 0.217 72 A C 2.384 179.877 177.584 -0.153 0.000 1.181 72 A CA 1.409 53.347 52.037 -0.164 0.000 0.623 72 A CB -0.542 18.368 19.000 -0.150 0.000 0.818 72 A HN 0.453 nan 8.150 nan 0.000 0.443 73 M N -0.467 119.068 119.600 -0.109 0.000 2.175 73 M HA -0.060 4.420 4.480 0.000 0.000 0.264 73 M C 1.946 178.198 176.300 -0.080 0.000 1.063 73 M CA 1.292 56.539 55.300 -0.089 0.000 1.119 73 M CB -0.928 31.633 32.600 -0.064 0.000 1.377 73 M HN 0.348 nan 8.290 nan 0.000 0.415 74 K N 0.388 120.742 120.400 -0.076 0.000 2.148 74 K HA -0.119 4.201 4.320 0.000 0.000 0.204 74 K C 1.942 178.499 176.600 -0.073 0.000 1.050 74 K CA 0.983 57.233 56.287 -0.062 0.000 0.942 74 K CB -0.037 32.433 32.500 -0.050 0.000 0.724 74 K HN 0.362 nan 8.250 nan 0.000 0.446 75 K N 0.504 120.835 120.400 -0.116 0.000 2.147 75 K HA -0.097 4.223 4.320 0.000 0.000 0.205 75 K C 2.011 178.552 176.600 -0.099 0.000 1.049 75 K CA 0.985 57.187 56.287 -0.142 0.000 0.936 75 K CB -0.037 32.291 32.500 -0.287 0.000 0.722 75 K HN -0.068 nan 8.250 nan 0.000 0.446 76 V N 1.837 121.695 119.914 -0.093 0.000 2.343 76 V HA -0.258 3.862 4.120 0.000 0.000 0.247 76 V C 1.914 177.992 176.094 -0.026 0.000 1.051 76 V CA 1.854 64.120 62.300 -0.056 0.000 1.036 76 V CB -0.497 31.289 31.823 -0.062 0.000 0.654 76 V HN 0.353 nan 8.190 nan 0.000 0.451 77 E N -0.011 120.171 120.200 -0.031 0.000 2.072 77 E HA -0.198 4.152 4.350 0.000 0.000 0.191 77 E C 1.993 178.589 176.600 -0.007 0.000 0.985 77 E CA 1.380 57.770 56.400 -0.017 0.000 0.801 77 E CB -0.220 29.467 29.700 -0.021 0.000 0.750 77 E HN 0.607 nan 8.360 nan 0.000 0.452 78 D N -0.321 120.072 120.400 -0.011 0.000 2.097 78 D HA -0.069 4.571 4.640 0.000 0.000 0.197 78 D C 1.311 177.619 176.300 0.014 0.000 0.984 78 D CA 1.498 55.499 54.000 0.001 0.000 0.826 78 D CB 0.149 40.950 40.800 0.002 0.000 0.973 78 D HN 0.310 nan 8.370 nan 0.000 0.460 79 G N -0.414 108.397 108.800 0.018 0.000 5.542 79 G HA2 0.031 3.991 3.960 0.000 0.000 0.207 79 G HA3 0.031 3.991 3.960 0.000 0.000 0.207 79 G C -0.518 174.405 174.900 0.039 0.000 0.764 79 G CA -0.526 44.594 45.100 0.033 0.000 0.692 79 G HN -0.104 nan 8.290 nan 0.000 0.330 80 N N -0.221 118.505 118.700 0.043 0.000 2.708 80 N HA -0.146 4.594 4.740 0.000 0.000 0.255 80 N C -0.470 175.062 175.510 0.037 0.000 1.046 80 N CA 0.944 54.040 53.050 0.077 0.000 0.715 80 N CB -1.292 37.276 38.487 0.135 0.000 0.895 80 N HN 0.570 nan 8.380 nan 0.000 0.545 81 I N 0.676 121.243 120.570 -0.006 0.000 2.418 81 I HA 0.368 4.538 4.170 0.000 0.000 0.287 81 I C 0.392 176.437 176.117 -0.119 0.000 1.008 81 I CA -0.587 60.685 61.300 -0.047 0.000 1.104 81 I CB 1.408 39.365 38.000 -0.072 0.000 1.264 81 I HN -0.020 nan 8.210 nan 0.000 0.438 82 L N 6.278 127.423 121.223 -0.130 0.000 2.358 82 L HA 0.724 5.064 4.340 0.000 0.000 0.268 82 L C -0.523 176.167 176.870 -0.301 0.000 1.032 82 L CA -0.994 53.681 54.840 -0.276 0.000 0.805 82 L CB 2.111 43.953 42.059 -0.363 0.000 1.253 82 L HN 0.336 nan 8.230 nan 0.000 0.452 83 V N 1.324 120.944 119.914 -0.491 0.000 2.808 83 V HA 0.569 4.689 4.120 0.000 0.000 0.308 83 V C -1.448 174.356 176.094 -0.484 0.000 1.099 83 V CA -0.281 61.832 62.300 -0.312 0.000 0.920 83 V CB 1.983 33.652 31.823 -0.257 0.000 1.014 83 V HN 0.522 nan 8.190 nan 0.000 0.425 84 F N 3.127 123.073 119.950 -0.006 0.000 2.631 84 F HA 0.670 5.197 4.527 -0.000 0.000 0.328 84 F C 0.032 175.848 175.800 0.026 0.000 1.067 84 F CA -0.718 57.291 58.000 0.015 0.000 0.969 84 F CB 2.280 41.296 39.000 0.027 0.000 1.332 84 F HN 0.339 nan 8.300 nan 0.000 0.490 85 Q N 2.175 122.129 119.800 0.258 0.000 2.327 85 Q HA 0.614 4.954 4.340 0.000 0.000 0.270 85 Q C -1.171 174.927 176.000 0.164 0.000 1.022 85 Q CA -0.835 55.064 55.803 0.160 0.000 0.773 85 Q CB 2.715 31.515 28.738 0.103 0.000 1.251 85 Q HN 0.556 nan 8.270 nan 0.000 0.457 86 V N -0.852 119.141 119.914 0.132 0.000 2.960 86 V HA 0.612 4.732 4.120 0.000 0.000 0.315 86 V C 0.236 176.388 176.094 0.097 0.000 1.087 86 V CA -0.940 61.428 62.300 0.114 0.000 0.982 86 V CB 1.842 33.727 31.823 0.103 0.000 1.039 86 V HN 0.691 nan 8.190 nan 0.000 0.437 87 S N 2.638 118.404 115.700 0.110 0.000 2.560 87 S HA 0.067 4.537 4.470 0.000 0.000 0.276 87 S C 0.944 175.552 174.600 0.014 0.000 1.350 87 S CA 0.061 58.298 58.200 0.063 0.000 1.024 87 S CB 0.214 63.458 63.200 0.073 0.000 0.864 87 S HN 0.937 nan 8.310 nan 0.000 0.536 88 M N 1.259 120.836 119.600 -0.037 0.000 2.476 88 M HA 0.007 4.487 4.480 0.000 0.000 0.262 88 M C 0.981 177.233 176.300 -0.081 0.000 1.079 88 M CA 1.527 56.802 55.300 -0.042 0.000 1.104 88 M CB -0.557 32.019 32.600 -0.040 0.000 1.409 88 M HN 0.555 nan 8.290 nan 0.000 0.467 89 K N 0.105 120.391 120.400 -0.190 0.000 2.379 89 K HA 0.211 4.531 4.320 0.000 0.000 0.194 89 K C 0.579 177.107 176.600 -0.120 0.000 1.031 89 K CA 0.057 56.182 56.287 -0.270 0.000 1.037 89 K CB 0.139 32.249 32.500 -0.649 0.000 0.824 89 K HN 0.260 nan 8.250 nan 0.000 0.516 90 A N 2.584 125.429 122.820 0.042 0.000 2.537 90 A HA -0.015 4.305 4.320 0.000 0.000 0.260 90 A C -0.011 177.678 177.584 0.175 0.000 1.082 90 A CA -0.067 52.127 52.037 0.261 0.000 0.765 90 A CB -0.231 18.904 19.000 0.224 0.000 1.019 90 A HN 0.166 nan 8.150 nan 0.000 0.507 91 N N 1.623 120.452 118.700 0.216 0.000 2.493 91 N HA 0.197 4.937 4.740 0.000 0.000 0.275 91 N C 1.082 176.659 175.510 0.112 0.000 1.186 91 N CA -0.614 52.525 53.050 0.148 0.000 0.978 91 N CB 0.791 39.378 38.487 0.168 0.000 1.184 91 N HN 0.488 nan 8.380 nan 0.000 0.487 92 K N 1.466 121.924 120.400 0.097 0.000 2.057 92 K HA -0.194 4.126 4.320 0.000 0.000 0.207 92 K C 1.525 178.163 176.600 0.064 0.000 1.049 92 K CA 1.341 57.671 56.287 0.072 0.000 0.931 92 K CB -0.694 31.849 32.500 0.071 0.000 0.714 92 K HN 0.656 nan 8.250 nan 0.000 0.440 93 Y N 2.637 122.936 120.300 -0.002 0.000 2.181 93 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 93 Y C 2.189 178.069 175.900 -0.033 0.000 1.146 93 Y CA 1.620 59.711 58.100 -0.015 0.000 1.164 93 Y CB -0.197 38.256 38.460 -0.013 0.000 0.982 93 Y HN 0.132 nan 8.280 nan 0.000 0.515 94 Q N -0.174 119.519 119.800 -0.177 0.000 2.172 94 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 94 Q C 2.256 178.101 176.000 -0.258 0.000 0.964 94 Q CA 1.691 57.330 55.803 -0.273 0.000 0.855 94 Q CB -0.073 28.571 28.738 -0.157 0.000 0.918 94 Q HN 0.568 nan 8.270 nan 0.000 0.444 95 I N 0.863 121.331 120.570 -0.169 0.000 2.252 95 I HA -0.271 3.899 4.170 0.000 0.000 0.245 95 I C 2.375 178.376 176.117 -0.193 0.000 1.102 95 I CA 1.101 62.303 61.300 -0.162 0.000 1.385 95 I CB -0.213 37.739 38.000 -0.081 0.000 1.064 95 I HN 0.092 nan 8.210 nan 0.000 0.414 96 K N 1.931 122.214 120.400 -0.195 0.000 2.057 96 K HA -0.227 4.093 4.320 0.000 0.000 0.207 96 K C 2.076 178.539 176.600 -0.228 0.000 1.049 96 K CA 1.775 57.952 56.287 -0.184 0.000 0.931 96 K CB -0.262 32.145 32.500 -0.154 0.000 0.714 96 K HN 0.117 nan 8.250 nan 0.000 0.440 97 K N -0.480 119.703 120.400 -0.362 0.000 2.062 97 K HA -0.015 4.305 4.320 0.000 0.000 0.205 97 K C 1.986 178.464 176.600 -0.203 0.000 1.051 97 K CA 1.119 57.211 56.287 -0.324 0.000 0.941 97 K CB -0.265 31.943 32.500 -0.487 0.000 0.719 97 K HN 0.250 nan 8.250 nan 0.000 0.440 98 A N 0.571 123.266 122.820 -0.209 0.000 1.898 98 A HA -0.077 4.243 4.320 0.000 0.000 0.216 98 A C 2.163 179.685 177.584 -0.102 0.000 1.181 98 A CA 1.363 53.302 52.037 -0.162 0.000 0.620 98 A CB -0.487 18.396 19.000 -0.195 0.000 0.819 98 A HN 0.162 nan 8.150 nan 0.000 0.442 99 V N 0.401 120.248 119.914 -0.111 0.000 2.515 99 V HA -0.188 3.932 4.120 0.000 0.000 0.250 99 V C 2.577 178.740 176.094 0.114 0.000 1.058 99 V CA 2.006 64.315 62.300 0.016 0.000 1.064 99 V CB -0.563 31.196 31.823 -0.107 0.000 0.675 99 V HN 0.451 nan 8.190 nan 0.000 0.461 100 K N 0.703 121.105 120.400 0.005 0.000 2.057 100 K HA -0.157 4.163 4.320 0.000 0.000 0.207 100 K C 1.803 178.426 176.600 0.039 0.000 1.049 100 K CA 1.641 57.938 56.287 0.017 0.000 0.931 100 K CB -0.107 32.372 32.500 -0.036 0.000 0.714 100 K HN 0.589 nan 8.250 nan 0.000 0.440 101 E N -0.424 119.777 120.200 0.002 0.000 2.474 101 E HA 0.093 4.443 4.350 0.000 0.000 0.195 101 E C 1.117 177.696 176.600 -0.036 0.000 1.039 101 E CA -0.103 56.286 56.400 -0.018 0.000 0.881 101 E CB 0.431 30.104 29.700 -0.045 0.000 0.970 101 E HN 0.158 nan 8.360 nan 0.000 0.486 102 L N -0.842 120.366 121.223 -0.024 0.000 2.858 102 L HA 0.195 4.535 4.340 0.000 0.000 0.251 102 L C 0.280 176.933 176.870 -0.362 0.000 1.149 102 L CA 0.258 54.978 54.840 -0.200 0.000 0.955 102 L CB 0.553 42.461 42.059 -0.252 0.000 1.289 102 L HN 0.165 nan 8.230 nan 0.000 0.542 103 Y N -1.970 118.378 120.300 0.081 0.000 2.861 103 Y HA 0.154 4.704 4.550 0.000 0.000 0.284 103 Y C 0.104 176.124 175.900 0.200 0.000 1.006 103 Y CA -0.847 57.353 58.100 0.166 0.000 1.245 103 Y CB 0.567 39.209 38.460 0.303 0.000 1.415 103 Y HN -0.038 nan 8.280 nan 0.000 0.586 104 E N 1.265 121.605 120.200 0.234 0.000 2.291 104 E HA -0.138 4.212 4.350 0.000 0.000 0.181 104 E C -0.578 176.142 176.600 0.200 0.000 1.480 104 E CA 0.693 57.194 56.400 0.168 0.000 0.674 104 E CB -1.058 28.716 29.700 0.122 0.000 1.108 104 E HN 0.366 nan 8.360 nan 0.000 0.357 105 V N -1.275 118.712 119.914 0.121 0.000 3.345 105 V HA 0.869 4.989 4.120 0.000 0.000 0.308 105 V C 0.388 176.472 176.094 -0.016 0.000 1.168 105 V CA -0.212 62.091 62.300 0.006 0.000 1.024 105 V CB 2.008 33.740 31.823 -0.152 0.000 1.211 105 V HN 0.261 nan 8.190 nan 0.000 0.461 106 D N -1.302 119.055 120.400 -0.071 0.000 2.490 106 D HA 0.652 5.292 4.640 0.000 0.000 0.232 106 D C -1.208 175.016 176.300 -0.127 0.000 1.053 106 D CA -0.306 53.649 54.000 -0.074 0.000 0.914 106 D CB 2.335 43.114 40.800 -0.035 0.000 1.431 106 D HN 0.586 nan 8.370 nan 0.000 0.483 107 V N 2.811 122.666 119.914 -0.098 0.000 2.472 107 V HA 0.315 4.435 4.120 0.000 0.000 0.290 107 V C 0.679 176.738 176.094 -0.058 0.000 1.037 107 V CA -0.439 61.803 62.300 -0.097 0.000 0.908 107 V CB 1.528 33.306 31.823 -0.075 0.000 0.985 107 V HN 0.525 nan 8.190 nan 0.000 0.454 108 L N 4.019 125.212 121.223 -0.050 0.000 3.014 108 L HA 0.495 4.835 4.340 0.000 0.000 0.263 108 L C 0.239 177.099 176.870 -0.016 0.000 1.207 108 L CA 0.158 54.981 54.840 -0.028 0.000 1.017 108 L CB 0.129 42.173 42.059 -0.025 0.000 1.360 108 L HN 0.672 nan 8.230 nan 0.000 0.560 109 K N 0.321 120.714 120.400 -0.012 0.000 2.707 109 K HA 0.307 4.627 4.320 0.000 0.000 0.275 109 K C -1.936 174.666 176.600 0.003 0.000 1.060 109 K CA -0.415 55.864 56.287 -0.013 0.000 0.969 109 K CB 1.732 34.212 32.500 -0.033 0.000 1.379 109 K HN -0.221 nan 8.250 nan 0.000 0.409 110 V N 3.872 123.785 119.914 -0.001 0.000 2.555 110 V HA 0.597 4.717 4.120 0.000 0.000 0.302 110 V C -0.712 175.378 176.094 -0.007 0.000 1.038 110 V CA -0.688 61.623 62.300 0.019 0.000 0.887 110 V CB 1.603 33.438 31.823 0.020 0.000 0.991 110 V HN 0.919 nan 8.190 nan 0.000 0.434 111 N N 1.424 120.121 118.700 -0.006 0.000 2.405 111 N HA 0.795 5.535 4.740 0.000 0.000 0.274 111 N C -1.184 174.340 175.510 0.024 0.000 1.170 111 N CA -0.848 52.183 53.050 -0.033 0.000 0.848 111 N CB 2.743 41.155 38.487 -0.125 0.000 1.629 111 N HN 0.608 nan 8.380 nan 0.000 0.481 112 T N -0.453 114.118 114.554 0.029 0.000 2.916 112 T HA 0.712 5.062 4.350 0.000 0.000 0.305 112 T C -0.845 173.881 174.700 0.045 0.000 1.119 112 T CA -0.633 61.503 62.100 0.059 0.000 1.008 112 T CB 1.534 70.440 68.868 0.062 0.000 1.129 112 T HN 0.492 nan 8.240 nan 0.000 0.480 113 L N 0.962 122.218 121.223 0.056 0.000 2.765 113 L HA 0.666 5.006 4.340 0.000 0.000 0.263 113 L C -0.495 176.402 176.870 0.045 0.000 1.068 113 L CA -1.527 53.339 54.840 0.043 0.000 0.903 113 L CB 2.182 44.267 42.059 0.043 0.000 1.512 113 L HN 0.594 nan 8.230 nan 0.000 0.404 114 V N 0.356 120.290 119.914 0.035 0.000 3.083 114 V HA 0.538 4.658 4.120 0.000 0.000 0.306 114 V C -0.117 175.996 176.094 0.032 0.000 1.077 114 V CA -0.449 61.869 62.300 0.030 0.000 1.073 114 V CB 1.366 33.202 31.823 0.021 0.000 1.081 114 V HN 0.729 nan 8.190 nan 0.000 0.474 115 R N 2.079 122.596 120.500 0.028 0.000 2.740 115 R HA 0.418 4.758 4.340 0.000 0.000 0.273 115 R C -2.301 174.010 176.300 0.019 0.000 0.998 115 R CA -1.515 54.600 56.100 0.025 0.000 0.900 115 R CB 2.464 32.781 30.300 0.028 0.000 1.223 115 R HN 0.503 nan 8.270 nan 0.000 0.466 116 P HA -0.038 nan 4.420 nan 0.000 0.239 116 P C 0.133 177.440 177.300 0.012 0.000 1.184 116 P CA 0.918 64.025 63.100 0.012 0.000 0.760 116 P CB 0.000 31.706 31.700 0.010 0.000 0.884 117 N N -0.534 118.175 118.700 0.015 0.000 2.457 117 N HA -0.007 4.733 4.740 0.000 0.000 0.180 117 N C 1.495 177.015 175.510 0.017 0.000 1.050 117 N CA 0.961 54.020 53.050 0.016 0.000 0.906 117 N CB -0.041 38.458 38.487 0.020 0.000 0.968 117 N HN 0.097 nan 8.380 nan 0.000 0.445 118 G N -0.470 108.341 108.800 0.017 0.000 2.579 118 G HA2 -0.318 3.642 3.960 0.000 0.000 0.222 118 G HA3 -0.318 3.642 3.960 0.000 0.000 0.222 118 G C 0.417 175.328 174.900 0.018 0.000 1.201 118 G CA 0.501 45.610 45.100 0.014 0.000 0.710 118 G HN 0.448 nan 8.290 nan 0.000 0.516 119 T N 1.733 116.302 114.554 0.025 0.000 2.940 119 T HA 0.384 4.734 4.350 0.000 0.000 0.309 119 T C 0.381 175.108 174.700 0.044 0.000 1.056 119 T CA 0.897 63.019 62.100 0.036 0.000 1.137 119 T CB 0.566 69.461 68.868 0.045 0.000 0.976 119 T HN 0.507 nan 8.240 nan 0.000 0.547 120 K N 4.318 124.750 120.400 0.053 0.000 2.276 120 K HA 0.228 4.548 4.320 0.000 0.000 0.285 120 K C 0.321 176.968 176.600 0.079 0.000 1.062 120 K CA -0.760 55.562 56.287 0.058 0.000 0.918 120 K CB 0.390 32.923 32.500 0.056 0.000 1.055 120 K HN 0.692 nan 8.250 nan 0.000 0.477 121 K N 2.131 122.578 120.400 0.078 0.000 2.350 121 K HA 0.306 4.626 4.320 0.000 0.000 0.279 121 K C -0.885 175.791 176.600 0.125 0.000 1.027 121 K CA -0.502 55.843 56.287 0.096 0.000 0.969 121 K CB 1.237 33.784 32.500 0.078 0.000 0.954 121 K HN 0.421 nan 8.250 nan 0.000 0.474 122 A N 4.220 127.140 122.820 0.166 0.000 2.357 122 A HA 0.270 4.590 4.320 0.000 0.000 0.295 122 A C -1.898 175.838 177.584 0.254 0.000 1.121 122 A CA -0.761 51.394 52.037 0.196 0.000 0.742 122 A CB 0.501 19.617 19.000 0.194 0.000 1.181 122 A HN 0.856 nan 8.150 nan 0.000 0.454 123 Y N 3.421 123.763 120.300 0.070 0.000 2.369 123 Y HA 0.568 5.118 4.550 -0.000 0.000 0.337 123 Y C -1.146 174.780 175.900 0.043 0.000 0.961 123 Y CA -0.759 57.365 58.100 0.041 0.000 1.186 123 Y CB 1.125 39.596 38.460 0.018 0.000 1.139 123 Y HN 0.394 nan 8.280 nan 0.000 0.494 124 V N 7.852 127.953 119.914 0.312 0.000 2.376 124 V HA 0.396 4.516 4.120 0.000 0.000 0.287 124 V C -0.275 175.899 176.094 0.133 0.000 1.015 124 V CA -0.801 61.615 62.300 0.193 0.000 0.834 124 V CB 1.357 33.301 31.823 0.201 0.000 1.001 124 V HN 0.769 nan 8.190 nan 0.000 0.428 125 R N 4.088 124.654 120.500 0.110 0.000 2.457 125 R HA 0.811 5.151 4.340 0.000 0.000 0.284 125 R C -1.367 174.903 176.300 -0.050 0.000 1.024 125 R CA -0.412 55.719 56.100 0.052 0.000 1.025 125 R CB 1.068 31.412 30.300 0.072 0.000 1.063 125 R HN 0.643 nan 8.270 nan 0.000 0.493 126 L N 1.095 122.249 121.223 -0.114 0.000 2.350 126 L HA 0.403 4.743 4.340 0.000 0.000 0.260 126 L C -0.018 176.749 176.870 -0.173 0.000 1.015 126 L CA -0.909 53.763 54.840 -0.280 0.000 0.821 126 L CB 2.321 43.975 42.059 -0.674 0.000 1.370 126 L HN 0.667 nan 8.230 nan 0.000 0.416 127 T N 0.456 114.902 114.554 -0.180 0.000 2.906 127 T HA 0.060 4.410 4.350 0.000 0.000 0.320 127 T C 1.213 175.939 174.700 0.043 0.000 1.088 127 T CA 0.421 62.493 62.100 -0.047 0.000 1.120 127 T CB 1.166 70.017 68.868 -0.029 0.000 1.000 127 T HN 0.749 nan 8.240 nan 0.000 0.550 128 A N 1.961 124.816 122.820 0.058 0.000 1.933 128 A HA -0.083 4.237 4.320 0.000 0.000 0.218 128 A C 1.826 179.476 177.584 0.109 0.000 1.175 128 A CA 1.743 53.827 52.037 0.078 0.000 0.628 128 A CB -0.626 18.404 19.000 0.049 0.000 0.814 128 A HN 0.875 nan 8.150 nan 0.000 0.444 129 D N -2.283 118.181 120.400 0.107 0.000 2.347 129 D HA -0.034 4.606 4.640 0.000 0.000 0.215 129 D C 1.428 177.813 176.300 0.143 0.000 0.976 129 D CA 0.614 54.673 54.000 0.099 0.000 0.884 129 D CB -0.202 40.643 40.800 0.075 0.000 0.915 129 D HN 0.589 nan 8.370 nan 0.000 0.526 130 Y N 1.994 122.306 120.300 0.020 0.000 2.097 130 Y HA -0.167 4.383 4.550 0.000 0.000 0.282 130 Y C 0.024 175.940 175.900 0.027 0.000 1.152 130 Y CA 1.619 59.735 58.100 0.027 0.000 1.136 130 Y CB -0.083 38.391 38.460 0.023 0.000 0.975 130 Y HN -0.102 nan 8.280 nan 0.000 0.498 131 D N -2.029 118.384 120.400 0.022 0.000 7.547 131 D HA -0.132 4.508 4.640 0.000 0.000 0.255 131 D C 0.021 176.100 176.300 -0.369 0.000 2.090 131 D CA 0.707 54.637 54.000 -0.117 0.000 1.914 131 D CB -0.700 40.034 40.800 -0.110 0.000 0.809 131 D HN 0.542 nan 8.370 nan 0.000 0.513 132 A N 3.401 126.152 122.820 -0.114 0.000 2.348 132 A HA 0.257 4.577 4.320 0.000 0.000 0.224 132 A C 1.871 179.404 177.584 -0.085 0.000 1.227 132 A CA 0.485 52.473 52.037 -0.081 0.000 0.885 132 A CB 0.035 19.121 19.000 0.142 0.000 0.933 132 A HN 0.546 nan 8.150 nan 0.000 0.506 133 L N -0.931 120.241 121.223 -0.085 0.000 2.145 133 L HA 0.046 4.386 4.340 0.000 0.000 0.201 133 L C 1.975 178.807 176.870 -0.062 0.000 1.075 133 L CA 1.873 56.679 54.840 -0.056 0.000 0.773 133 L CB 0.026 42.061 42.059 -0.040 0.000 0.936 133 L HN 0.350 nan 8.230 nan 0.000 0.451 134 D N -0.316 120.034 120.400 -0.084 0.000 2.183 134 D HA -0.178 4.462 4.640 0.000 0.000 0.203 134 D C 1.928 178.190 176.300 -0.064 0.000 0.969 134 D CA 1.175 55.134 54.000 -0.068 0.000 0.842 134 D CB 0.060 40.816 40.800 -0.072 0.000 0.957 134 D HN 0.410 nan 8.370 nan 0.000 0.484 135 I N -0.480 120.023 120.570 -0.112 0.000 3.883 135 I HA 0.200 4.370 4.170 0.000 0.000 0.326 135 I C 1.255 177.409 176.117 0.061 0.000 1.283 135 I CA 0.117 61.389 61.300 -0.048 0.000 1.161 135 I CB 0.233 38.116 38.000 -0.195 0.000 1.012 135 I HN 0.010 nan 8.210 nan 0.000 0.421 136 A N 0.077 122.898 122.820 0.002 0.000 2.348 136 A HA 0.068 4.388 4.320 0.000 0.000 0.224 136 A C 1.341 178.934 177.584 0.015 0.000 1.227 136 A CA 0.272 52.320 52.037 0.019 0.000 0.885 136 A CB -0.408 18.575 19.000 -0.028 0.000 0.933 136 A HN 0.472 nan 8.150 nan 0.000 0.506 137 N N -0.804 117.903 118.700 0.010 0.000 2.177 137 N HA 0.071 4.811 4.740 0.000 0.000 0.218 137 N C 0.996 176.514 175.510 0.012 0.000 1.182 137 N CA -0.042 53.010 53.050 0.003 0.000 0.882 137 N CB 0.049 38.528 38.487 -0.013 0.000 1.052 137 N HN 0.223 nan 8.380 nan 0.000 0.519 138 R N 0.591 121.112 120.500 0.036 0.000 2.472 138 R HA 0.298 4.638 4.340 0.000 0.000 0.279 138 R C -0.194 176.141 176.300 0.059 0.000 0.953 138 R CA 0.210 56.330 56.100 0.034 0.000 1.088 138 R CB 0.081 30.399 30.300 0.030 0.000 1.197 138 R HN 0.445 nan 8.270 nan 0.000 0.536 139 I N 0.000 120.622 120.570 0.086 0.000 2.984 139 I HA 0.000 4.170 4.170 0.000 0.000 0.288 139 I CA 0.000 61.354 61.300 0.091 0.000 1.566 139 I CB 0.000 38.104 38.000 0.173 0.000 1.214 139 I HN 0.000 nan 8.210 nan 0.000 0.494