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 3hak_1_A DATA FIRST_RESID 125 DATA SEQUENCE LGGYVLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYSNQNN DATA SEQUENCE FVHDcVNITI KQHTVTTTTK GENFTETDVK MMERVVEQMc ITQYERESQA DATA SEQUENCE YYQ 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 125 L HA 0.000 nan 4.340 nan 0.000 0.249 125 L C 0.000 176.826 176.870 -0.073 0.000 1.165 125 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 125 L CB 0.000 42.025 42.059 -0.058 0.000 0.961 126 G N 0.642 109.399 108.800 -0.072 0.000 3.284 126 G HA2 0.462 4.428 3.960 0.011 0.000 0.236 126 G HA3 0.462 4.428 3.960 0.011 0.000 0.236 126 G C 0.603 175.425 174.900 -0.130 0.000 1.158 126 G CA 0.314 45.356 45.100 -0.097 0.000 0.774 126 G HN 0.558 nan 8.290 nan 0.000 0.545 127 G N -0.638 108.101 108.800 -0.101 0.000 2.580 127 G HA2 0.466 4.432 3.960 0.011 0.000 0.278 127 G HA3 0.466 4.432 3.960 0.011 0.000 0.278 127 G C -1.006 173.791 174.900 -0.171 0.000 1.212 127 G CA -0.615 44.451 45.100 -0.056 0.000 0.939 127 G HN 0.110 nan 8.290 nan 0.000 0.513 128 Y N -1.238 119.015 120.300 -0.078 0.000 2.376 128 Y HA 0.480 5.035 4.550 0.008 0.000 0.325 128 Y C 0.781 176.639 175.900 -0.069 0.000 1.199 128 Y CA -0.437 57.605 58.100 -0.097 0.000 1.206 128 Y CB 2.043 40.473 38.460 -0.050 0.000 1.229 128 Y HN 0.448 nan 8.280 nan 0.000 0.480 129 V N 0.158 120.039 119.914 -0.056 0.000 3.141 129 V HA 0.608 4.735 4.120 0.011 0.000 0.312 129 V C -1.039 174.994 176.094 -0.103 0.000 1.157 129 V CA -1.446 60.808 62.300 -0.076 0.000 1.041 129 V CB 1.955 33.661 31.823 -0.195 0.000 1.071 129 V HN 0.632 nan 8.190 nan 0.000 0.441 130 L N 1.979 123.147 121.223 -0.092 0.000 2.312 130 L HA 0.716 5.062 4.340 0.011 0.000 0.281 130 L C 1.100 178.033 176.870 0.105 0.000 1.070 130 L CA 0.189 54.943 54.840 -0.144 0.000 0.805 130 L CB 1.350 43.250 42.059 -0.265 0.000 1.174 130 L HN 1.071 nan 8.230 nan 0.000 0.434 131 G N 1.152 110.101 108.800 0.249 0.000 2.543 131 G HA2 0.330 4.297 3.960 0.011 0.000 0.290 131 G HA3 0.330 4.297 3.960 0.011 0.000 0.290 131 G C -0.140 174.818 174.900 0.097 0.000 1.310 131 G CA -0.411 44.847 45.100 0.265 0.000 1.025 131 G HN 0.652 nan 8.290 nan 0.000 0.502 132 S N -0.873 114.870 115.700 0.071 0.000 2.572 132 S HA 0.507 4.984 4.470 0.011 0.000 0.279 132 S C 0.534 175.150 174.600 0.026 0.000 1.341 132 S CA -0.040 58.183 58.200 0.040 0.000 1.043 132 S CB 1.093 64.312 63.200 0.032 0.000 0.887 132 S HN 1.333 nan 8.310 nan 0.000 0.516 133 A N 3.474 126.305 122.820 0.018 0.000 2.477 133 A HA 0.486 4.813 4.320 0.011 0.000 0.246 133 A C 0.244 177.839 177.584 0.019 0.000 1.078 133 A CA -0.218 51.828 52.037 0.014 0.000 0.770 133 A CB -0.327 18.681 19.000 0.014 0.000 1.011 133 A HN 0.893 nan 8.150 nan 0.000 0.494 134 M N 2.245 121.857 119.600 0.021 0.000 2.508 134 M HA 0.329 4.816 4.480 0.011 0.000 0.327 134 M C 0.653 176.970 176.300 0.027 0.000 1.160 134 M CA -0.447 54.867 55.300 0.024 0.000 0.980 134 M CB 2.132 34.749 32.600 0.029 0.000 1.693 134 M HN 0.873 nan 8.290 nan 0.000 0.452 135 S N 1.476 117.192 115.700 0.027 0.000 2.593 135 S HA 0.395 4.872 4.470 0.011 0.000 0.269 135 S C 0.075 174.699 174.600 0.040 0.000 1.334 135 S CA -0.778 57.440 58.200 0.029 0.000 1.015 135 S CB 0.612 63.827 63.200 0.025 0.000 0.912 135 S HN 0.565 nan 8.310 nan 0.000 0.541 136 R N 2.804 123.332 120.500 0.046 0.000 2.473 136 R HA 0.256 4.603 4.340 0.011 0.000 0.315 136 R C -1.916 174.429 176.300 0.074 0.000 0.972 136 R CA -1.543 54.599 56.100 0.071 0.000 1.047 136 R CB -1.128 29.214 30.300 0.070 0.000 0.932 136 R HN 0.635 nan 8.270 nan 0.000 0.411 137 P HA 0.258 nan 4.420 nan 0.000 0.276 137 P C 0.064 177.400 177.300 0.060 0.000 1.252 137 P CA -0.537 62.598 63.100 0.058 0.000 0.802 137 P CB 0.863 32.589 31.700 0.044 0.000 1.035 138 I N 1.808 122.389 120.570 0.019 0.000 2.452 138 I HA 0.148 4.325 4.170 0.011 0.000 0.287 138 I C 0.309 176.367 176.117 -0.098 0.000 1.079 138 I CA 0.106 61.385 61.300 -0.035 0.000 1.387 138 I CB 0.036 38.024 38.000 -0.020 0.000 1.404 138 I HN 0.052 nan 8.210 nan 0.000 0.522 139 I N 6.468 126.913 120.570 -0.207 0.000 2.478 139 I HA 0.304 4.481 4.170 0.011 0.000 0.287 139 I C -0.162 175.667 176.117 -0.480 0.000 1.042 139 I CA -0.485 60.603 61.300 -0.353 0.000 1.067 139 I CB 1.430 39.129 38.000 -0.503 0.000 1.233 139 I HN 0.493 nan 8.210 nan 0.000 0.431 140 H N 5.929 124.793 119.070 -0.343 0.000 2.473 140 H HA 0.486 5.049 4.556 0.011 0.000 0.327 140 H C -0.799 174.255 175.328 -0.457 0.000 1.105 140 H CA -0.078 55.829 56.048 -0.235 0.000 1.280 140 H CB 1.868 31.559 29.762 -0.119 0.000 1.450 140 H HN 0.292 nan 8.280 nan 0.000 0.492 141 F N -0.786 119.188 119.950 0.040 0.000 2.585 141 F HA 0.291 4.824 4.527 0.010 0.000 0.350 141 F C 1.812 177.645 175.800 0.056 0.000 1.074 141 F CA -0.604 57.409 58.000 0.022 0.000 1.032 141 F CB 0.714 39.717 39.000 0.004 0.000 1.330 141 F HN 0.589 nan 8.300 nan 0.000 0.495 142 G N -0.693 108.263 108.800 0.260 0.000 2.650 142 G HA2 0.169 4.136 3.960 0.011 0.000 0.214 142 G HA3 0.169 4.136 3.960 0.011 0.000 0.214 142 G C -0.090 174.902 174.900 0.154 0.000 1.136 142 G CA 0.754 45.948 45.100 0.158 0.000 0.789 142 G HN 0.523 nan 8.290 nan 0.000 0.536 143 S N -1.428 114.387 115.700 0.192 0.000 2.588 143 S HA 0.403 4.880 4.470 0.011 0.000 0.275 143 S C 0.007 174.707 174.600 0.167 0.000 1.130 143 S CA -0.589 57.710 58.200 0.166 0.000 0.855 143 S CB 2.150 65.457 63.200 0.179 0.000 1.116 143 S HN -0.120 nan 8.310 nan 0.000 0.472 144 D N 0.566 121.054 120.400 0.147 0.000 2.104 144 D HA -0.123 4.523 4.640 0.011 0.000 0.194 144 D C 1.506 177.883 176.300 0.128 0.000 0.994 144 D CA 1.913 55.991 54.000 0.130 0.000 0.830 144 D CB -0.466 40.405 40.800 0.118 0.000 0.959 144 D HN 0.725 nan 8.370 nan 0.000 0.452 145 Y N 1.860 122.201 120.300 0.069 0.000 2.114 145 Y HA -0.229 4.328 4.550 0.011 0.000 0.282 145 Y C 2.076 178.018 175.900 0.070 0.000 1.165 145 Y CA 1.951 60.090 58.100 0.064 0.000 1.148 145 Y CB -0.208 38.275 38.460 0.038 0.000 0.972 145 Y HN 0.009 nan 8.280 nan 0.000 0.504 146 E N -0.233 119.896 120.200 -0.118 0.000 2.072 146 E HA -0.196 4.160 4.350 0.011 0.000 0.191 146 E C 1.816 178.284 176.600 -0.220 0.000 0.985 146 E CA 1.181 57.410 56.400 -0.285 0.000 0.801 146 E CB -0.159 29.461 29.700 -0.133 0.000 0.750 146 E HN 0.529 nan 8.360 nan 0.000 0.452 147 D N 0.349 120.752 120.400 0.005 0.000 2.123 147 D HA -0.168 4.478 4.640 0.011 0.000 0.196 147 D C 1.904 178.244 176.300 0.066 0.000 0.992 147 D CA 0.911 54.984 54.000 0.121 0.000 0.833 147 D CB -0.166 40.729 40.800 0.158 0.000 0.954 147 D HN 0.069 nan 8.370 nan 0.000 0.455 148 R N -0.663 119.827 120.500 -0.017 0.000 2.066 148 R HA -0.162 4.185 4.340 0.011 0.000 0.232 148 R C 2.363 178.607 176.300 -0.094 0.000 1.131 148 R CA 0.839 56.916 56.100 -0.038 0.000 0.955 148 R CB -0.450 29.832 30.300 -0.030 0.000 0.851 148 R HN 0.191 nan 8.270 nan 0.000 0.432 149 Y N 0.114 120.218 120.300 -0.327 0.000 2.128 149 Y HA -0.349 4.207 4.550 0.011 0.000 0.284 149 Y C 2.091 177.890 175.900 -0.169 0.000 1.154 149 Y CA 2.210 60.125 58.100 -0.309 0.000 1.149 149 Y CB -0.553 37.587 38.460 -0.534 0.000 0.976 149 Y HN 0.197 nan 8.280 nan 0.000 0.505 150 Y N 1.100 121.342 120.300 -0.096 0.000 2.128 150 Y HA -0.309 4.247 4.550 0.011 0.000 0.284 150 Y C 2.842 178.696 175.900 -0.077 0.000 1.154 150 Y CA 2.379 60.449 58.100 -0.050 0.000 1.149 150 Y CB -0.640 37.796 38.460 -0.039 0.000 0.976 150 Y HN 0.132 nan 8.280 nan 0.000 0.505 151 R N 0.459 120.928 120.500 -0.052 0.000 2.105 151 R HA -0.189 4.157 4.340 0.011 0.000 0.239 151 R C 1.840 178.013 176.300 -0.212 0.000 1.135 151 R CA 2.147 58.181 56.100 -0.109 0.000 0.967 151 R CB -0.299 29.995 30.300 -0.010 0.000 0.861 151 R HN 0.500 nan 8.270 nan 0.000 0.442 152 E N -0.745 119.307 120.200 -0.246 0.000 2.371 152 E HA -0.009 4.348 4.350 0.011 0.000 0.194 152 E C 0.925 177.365 176.600 -0.266 0.000 1.012 152 E CA 0.425 56.681 56.400 -0.239 0.000 0.860 152 E CB 0.256 29.811 29.700 -0.241 0.000 0.811 152 E HN 0.453 nan 8.360 nan 0.000 0.502 153 N N 0.440 118.846 118.700 -0.490 0.000 2.227 153 N HA 0.050 4.797 4.740 0.011 0.000 0.196 153 N C 1.813 176.709 175.510 -1.023 0.000 1.142 153 N CA 0.101 52.755 53.050 -0.661 0.000 0.887 153 N CB 0.344 38.369 38.487 -0.770 0.000 1.022 153 N HN 0.225 nan 8.380 nan 0.000 0.500 154 M N 0.884 119.942 119.600 -0.904 0.000 2.358 154 M HA -0.134 4.353 4.480 0.011 0.000 0.264 154 M C 1.806 177.750 176.300 -0.594 0.000 1.064 154 M CA 1.584 56.297 55.300 -0.977 0.000 1.093 154 M CB -1.114 30.933 32.600 -0.922 0.000 1.401 154 M HN 0.115 nan 8.290 nan 0.000 0.440 155 H N 0.359 119.175 119.070 -0.423 0.000 2.489 155 H HA -0.009 4.553 4.556 0.011 0.000 0.295 155 H C 1.469 176.701 175.328 -0.160 0.000 1.082 155 H CA 1.597 57.509 56.048 -0.227 0.000 1.295 155 H CB -0.498 29.159 29.762 -0.175 0.000 1.380 155 H HN 0.509 nan 8.280 nan 0.000 0.548 156 R N -0.210 119.775 120.500 -0.857 0.000 2.310 156 R HA 0.097 4.444 4.340 0.011 0.000 0.202 156 R C -0.409 176.018 176.300 0.213 0.000 0.933 156 R CA -0.099 55.783 56.100 -0.362 0.000 1.054 156 R CB 0.225 30.303 30.300 -0.371 0.000 0.985 156 R HN 0.278 nan 8.270 nan 0.000 0.489 157 Y N 0.794 121.092 120.300 -0.004 0.000 2.488 157 Y HA 0.377 4.933 4.550 0.010 0.000 0.325 157 Y C -1.960 173.769 175.900 -0.285 0.000 1.204 157 Y CA -4.289 53.737 58.100 -0.123 0.000 1.229 157 Y CB -0.349 38.042 38.460 -0.114 0.000 1.274 157 Y HN -0.196 nan 8.280 nan 0.000 0.493 158 P HA 0.094 nan 4.420 nan 0.000 0.272 158 P C 0.145 177.397 177.300 -0.080 0.000 1.223 158 P CA -0.011 62.883 63.100 -0.344 0.000 0.784 158 P CB 0.603 32.103 31.700 -0.333 0.000 0.923 159 N N 0.483 119.163 118.700 -0.035 0.000 2.241 159 N HA 0.071 4.817 4.740 0.011 0.000 0.238 159 N C -0.387 175.124 175.510 0.002 0.000 1.244 159 N CA -0.089 52.963 53.050 0.004 0.000 0.880 159 N CB 0.573 39.073 38.487 0.022 0.000 1.179 159 N HN 0.452 nan 8.380 nan 0.000 0.513 160 Q N 0.705 120.494 119.800 -0.019 0.000 2.309 160 Q HA 0.475 4.822 4.340 0.011 0.000 0.273 160 Q C -1.634 174.337 176.000 -0.049 0.000 1.040 160 Q CA -0.826 54.960 55.803 -0.029 0.000 0.834 160 Q CB 2.763 31.469 28.738 -0.054 0.000 1.345 160 Q HN 0.114 nan 8.270 nan 0.000 0.414 161 V N 0.134 120.044 119.914 -0.007 0.000 2.815 161 V HA 0.621 4.747 4.120 0.011 0.000 0.314 161 V C -1.263 174.870 176.094 0.066 0.000 1.064 161 V CA -0.645 61.683 62.300 0.047 0.000 0.952 161 V CB 1.310 33.202 31.823 0.116 0.000 1.020 161 V HN 0.747 nan 8.190 nan 0.000 0.439 162 Y N 3.949 124.335 120.300 0.143 0.000 2.308 162 Y HA 0.697 5.252 4.550 0.007 0.000 0.329 162 Y C 0.030 176.090 175.900 0.267 0.000 1.111 162 Y CA 0.172 58.364 58.100 0.154 0.000 1.179 162 Y CB 1.522 40.002 38.460 0.032 0.000 1.201 162 Y HN 0.878 nan 8.280 nan 0.000 0.483 163 Y N -0.133 120.346 120.300 0.297 0.000 2.655 163 Y HA 0.688 5.246 4.550 0.013 0.000 0.336 163 Y C -1.343 174.484 175.900 -0.121 0.000 1.154 163 Y CA -1.898 56.208 58.100 0.011 0.000 1.055 163 Y CB 1.414 39.727 38.460 -0.244 0.000 1.295 163 Y HN 0.467 nan 8.280 nan 0.000 0.465 164 R N 2.461 122.685 120.500 -0.459 0.000 2.275 164 R HA 0.418 4.765 4.340 0.011 0.000 0.326 164 R C -2.432 173.792 176.300 -0.127 0.000 0.973 164 R CA -2.037 53.689 56.100 -0.623 0.000 0.854 164 R CB 1.184 30.944 30.300 -0.901 0.000 1.156 164 R HN 0.498 nan 8.270 nan 0.000 0.487 165 P HA -0.216 nan 4.420 nan 0.000 0.216 165 P C 1.117 178.532 177.300 0.192 0.000 1.150 165 P CA 1.241 64.453 63.100 0.188 0.000 0.843 165 P CB 0.200 31.953 31.700 0.089 0.000 0.787 166 M N -1.060 118.579 119.600 0.064 0.000 2.358 166 M HA -0.119 4.368 4.480 0.011 0.000 0.264 166 M C 0.994 177.409 176.300 0.192 0.000 1.064 166 M CA 1.446 56.804 55.300 0.097 0.000 1.093 166 M CB -1.443 31.131 32.600 -0.042 0.000 1.401 166 M HN -0.059 nan 8.290 nan 0.000 0.440 167 D N 0.514 121.019 120.400 0.174 0.000 2.350 167 D HA -0.114 4.532 4.640 0.011 0.000 0.216 167 D C 1.604 178.155 176.300 0.417 0.000 0.968 167 D CA 0.714 54.876 54.000 0.271 0.000 0.894 167 D CB -0.085 40.854 40.800 0.232 0.000 0.909 167 D HN 0.506 nan 8.370 nan 0.000 0.520 168 E N -0.684 119.756 120.200 0.400 0.000 2.338 168 E HA -0.144 4.213 4.350 0.011 0.000 0.197 168 E C 0.815 177.400 176.600 -0.024 0.000 1.007 168 E CA 0.436 56.933 56.400 0.161 0.000 0.849 168 E CB -0.037 29.640 29.700 -0.039 0.000 0.774 168 E HN 0.434 nan 8.360 nan 0.000 0.506 169 Y N 0.568 120.887 120.300 0.031 0.000 2.490 169 Y HA 0.041 4.598 4.550 0.010 0.000 0.281 169 Y C 1.257 177.178 175.900 0.035 0.000 1.174 169 Y CA -0.077 58.026 58.100 0.005 0.000 1.295 169 Y CB 0.249 38.707 38.460 -0.005 0.000 1.062 169 Y HN -0.042 nan 8.280 nan 0.000 0.522 170 S N -0.577 115.233 115.700 0.183 0.000 2.795 170 S HA 0.440 4.916 4.470 0.011 0.000 0.308 170 S C -0.260 174.403 174.600 0.106 0.000 1.098 170 S CA -0.929 57.349 58.200 0.131 0.000 0.934 170 S CB 0.930 64.206 63.200 0.127 0.000 1.300 170 S HN 0.326 nan 8.310 nan 0.000 0.566 171 N N -0.160 118.582 118.700 0.070 0.000 2.445 171 N HA 0.196 4.942 4.740 0.011 0.000 0.264 171 N C 0.856 176.353 175.510 -0.022 0.000 1.227 171 N CA -0.705 52.361 53.050 0.025 0.000 0.963 171 N CB 0.383 38.871 38.487 0.002 0.000 1.188 171 N HN 0.687 nan 8.380 nan 0.000 0.491 172 Q N 0.532 120.227 119.800 -0.175 0.000 2.096 172 Q HA -0.289 4.058 4.340 0.011 0.000 0.204 172 Q C 1.078 176.940 176.000 -0.231 0.000 0.982 172 Q CA 1.930 57.427 55.803 -0.510 0.000 0.850 172 Q CB -0.363 28.006 28.738 -0.613 0.000 0.901 172 Q HN 0.844 nan 8.270 nan 0.000 0.422 173 N N 0.358 118.996 118.700 -0.103 0.000 2.120 173 N HA -0.144 4.603 4.740 0.011 0.000 0.188 173 N C 1.444 176.987 175.510 0.055 0.000 1.024 173 N CA 1.578 54.614 53.050 -0.024 0.000 0.852 173 N CB -0.048 38.426 38.487 -0.023 0.000 1.003 173 N HN 0.232 nan 8.380 nan 0.000 0.424 174 N N -0.064 118.670 118.700 0.057 0.000 2.058 174 N HA -0.161 4.585 4.740 0.011 0.000 0.191 174 N C 1.478 177.107 175.510 0.197 0.000 1.037 174 N CA 0.908 54.019 53.050 0.102 0.000 0.848 174 N CB -0.773 37.762 38.487 0.079 0.000 1.021 174 N HN 0.325 nan 8.380 nan 0.000 0.422 175 F N 1.567 121.545 119.950 0.046 0.000 2.091 175 F HA -0.224 4.310 4.527 0.011 0.000 0.299 175 F C 2.105 177.978 175.800 0.121 0.000 1.103 175 F CA 1.182 59.245 58.000 0.106 0.000 1.228 175 F CB -0.163 38.904 39.000 0.112 0.000 0.984 175 F HN -0.186 nan 8.300 nan 0.000 0.477 176 V N -0.095 120.041 119.914 0.370 0.000 2.307 176 V HA -0.327 3.800 4.120 0.011 0.000 0.245 176 V C 2.284 178.475 176.094 0.161 0.000 1.045 176 V CA 2.376 64.835 62.300 0.264 0.000 1.024 176 V CB -1.049 30.863 31.823 0.148 0.000 0.651 176 V HN 0.561 nan 8.190 nan 0.000 0.449 177 H N 0.367 119.477 119.070 0.067 0.000 2.319 177 H HA -0.197 4.365 4.556 0.011 0.000 0.299 177 H C 2.065 177.421 175.328 0.045 0.000 1.092 177 H CA 2.246 58.320 56.048 0.043 0.000 1.302 177 H CB -0.086 29.696 29.762 0.034 0.000 1.373 177 H HN 0.380 nan 8.280 nan 0.000 0.497 178 D N -0.331 120.200 120.400 0.220 0.000 2.117 178 D HA -0.197 4.450 4.640 0.011 0.000 0.197 178 D C 2.477 178.838 176.300 0.102 0.000 0.987 178 D CA 1.298 55.408 54.000 0.183 0.000 0.829 178 D CB -0.958 39.987 40.800 0.243 0.000 0.961 178 D HN 0.480 nan 8.370 nan 0.000 0.460 179 c N 0.253 118.892 118.600 0.064 0.000 2.429 179 c HA -0.081 4.496 4.570 0.011 0.000 0.277 179 c C 2.774 176.884 174.090 0.034 0.000 1.262 179 c CA 0.497 56.872 56.329 0.077 0.000 1.733 179 c CB -0.910 41.621 42.510 0.036 0.000 2.010 179 c HN 0.106 nan 8.230 nan 0.000 0.483 180 V N 1.733 121.637 119.914 -0.018 0.000 2.295 180 V HA -0.184 3.943 4.120 0.011 0.000 0.246 180 V C 2.434 178.458 176.094 -0.117 0.000 1.049 180 V CA 2.549 64.811 62.300 -0.064 0.000 1.024 180 V CB -1.141 30.628 31.823 -0.090 0.000 0.648 180 V HN 0.704 nan 8.190 nan 0.000 0.447 181 N N 0.411 118.993 118.700 -0.196 0.000 2.043 181 N HA -0.184 4.563 4.740 0.011 0.000 0.193 181 N C 1.605 177.015 175.510 -0.167 0.000 1.037 181 N CA 1.907 54.834 53.050 -0.206 0.000 0.851 181 N CB -0.198 38.137 38.487 -0.254 0.000 1.027 181 N HN 0.296 nan 8.380 nan 0.000 0.422 182 I N 0.295 120.742 120.570 -0.205 0.000 2.353 182 I HA -0.137 4.040 4.170 0.011 0.000 0.248 182 I C 1.920 177.924 176.117 -0.187 0.000 1.119 182 I CA 1.097 62.199 61.300 -0.330 0.000 1.417 182 I CB -1.674 35.893 38.000 -0.721 0.000 1.078 182 I HN 0.242 nan 8.210 nan 0.000 0.421 183 T N 1.525 116.068 114.554 -0.018 0.000 2.708 183 T HA -0.093 4.263 4.350 0.011 0.000 0.266 183 T C 2.090 176.834 174.700 0.074 0.000 1.037 183 T CA 1.332 63.516 62.100 0.139 0.000 1.146 183 T CB -0.164 68.778 68.868 0.124 0.000 0.865 183 T HN 0.216 nan 8.240 nan 0.000 0.435 184 I N 0.356 120.919 120.570 -0.012 0.000 2.353 184 I HA -0.109 4.068 4.170 0.011 0.000 0.248 184 I C 2.502 178.630 176.117 0.018 0.000 1.119 184 I CA 1.158 62.444 61.300 -0.024 0.000 1.417 184 I CB -0.210 37.731 38.000 -0.099 0.000 1.078 184 I HN 0.191 nan 8.210 nan 0.000 0.421 185 K N 0.306 120.688 120.400 -0.030 0.000 2.057 185 K HA -0.174 4.152 4.320 0.011 0.000 0.206 185 K C 2.208 178.801 176.600 -0.011 0.000 1.050 185 K CA 1.080 57.349 56.287 -0.031 0.000 0.935 185 K CB -0.090 32.358 32.500 -0.087 0.000 0.715 185 K HN 0.255 nan 8.250 nan 0.000 0.439 186 Q N -0.066 119.706 119.800 -0.045 0.000 2.124 186 Q HA -0.193 4.154 4.340 0.011 0.000 0.202 186 Q C 2.067 178.144 176.000 0.128 0.000 0.977 186 Q CA 1.579 57.367 55.803 -0.025 0.000 0.850 186 Q CB -0.352 28.304 28.738 -0.137 0.000 0.901 186 Q HN 0.473 nan 8.270 nan 0.000 0.429 187 H N 0.377 119.507 119.070 0.101 0.000 2.423 187 H HA -0.030 4.531 4.556 0.010 0.000 0.297 187 H C 1.713 177.194 175.328 0.256 0.000 1.075 187 H CA 1.905 58.055 56.048 0.170 0.000 1.342 187 H CB 0.226 30.073 29.762 0.142 0.000 1.395 187 H HN 0.108 nan 8.280 nan 0.000 0.530 188 T N -0.554 114.144 114.554 0.240 0.000 2.737 188 T HA -0.131 4.225 4.350 0.011 0.000 0.265 188 T C 2.239 176.985 174.700 0.077 0.000 1.038 188 T CA 1.367 63.618 62.100 0.252 0.000 1.144 188 T CB -0.503 68.495 68.868 0.217 0.000 0.866 188 T HN 0.127 nan 8.240 nan 0.000 0.434 189 V N 1.632 121.571 119.914 0.041 0.000 2.287 189 V HA -0.220 3.907 4.120 0.011 0.000 0.248 189 V C 2.801 178.884 176.094 -0.018 0.000 1.053 189 V CA 2.131 64.432 62.300 0.001 0.000 1.027 189 V CB -1.179 30.637 31.823 -0.012 0.000 0.646 189 V HN 0.525 nan 8.190 nan 0.000 0.447 190 T N -0.746 113.798 114.554 -0.016 0.000 2.788 190 T HA -0.188 4.169 4.350 0.011 0.000 0.268 190 T C 1.926 176.566 174.700 -0.101 0.000 1.044 190 T CA 2.068 64.144 62.100 -0.040 0.000 1.139 190 T CB -0.304 68.555 68.868 -0.014 0.000 0.867 190 T HN 0.557 nan 8.240 nan 0.000 0.454 191 T N 1.327 115.784 114.554 -0.161 0.000 2.851 191 T HA -0.060 4.297 4.350 0.011 0.000 0.262 191 T C 2.305 176.886 174.700 -0.198 0.000 1.043 191 T CA 1.275 63.231 62.100 -0.239 0.000 1.140 191 T CB -0.540 68.087 68.868 -0.403 0.000 0.872 191 T HN 0.345 nan 8.240 nan 0.000 0.446 192 T N 2.106 116.575 114.554 -0.141 0.000 2.699 192 T HA -0.132 4.225 4.350 0.011 0.000 0.268 192 T C 2.125 176.778 174.700 -0.079 0.000 1.036 192 T CA 1.725 63.764 62.100 -0.102 0.000 1.147 192 T CB -0.668 68.165 68.868 -0.058 0.000 0.862 192 T HN 0.431 nan 8.240 nan 0.000 0.446 193 T N 1.659 116.174 114.554 -0.065 0.000 2.929 193 T HA -0.039 4.317 4.350 0.011 0.000 0.271 193 T C 1.516 176.185 174.700 -0.051 0.000 1.085 193 T CA 0.893 62.964 62.100 -0.047 0.000 1.125 193 T CB -0.145 68.703 68.868 -0.033 0.000 0.874 193 T HN 0.449 nan 8.240 nan 0.000 0.494 194 K N 0.545 120.902 120.400 -0.071 0.000 2.437 194 K HA 0.355 4.681 4.320 0.011 0.000 0.198 194 K C 1.299 177.856 176.600 -0.072 0.000 1.024 194 K CA 0.152 56.399 56.287 -0.066 0.000 1.148 194 K CB 0.366 32.821 32.500 -0.074 0.000 0.860 194 K HN 0.310 nan 8.250 nan 0.000 0.515 195 G N 1.679 110.434 108.800 -0.075 0.000 2.143 195 G HA2 -0.278 3.689 3.960 0.011 0.000 0.248 195 G HA3 -0.278 3.689 3.960 0.011 0.000 0.248 195 G C -0.322 174.522 174.900 -0.094 0.000 0.991 195 G CA 0.171 45.229 45.100 -0.070 0.000 0.689 195 G HN 0.409 nan 8.290 nan 0.000 0.522 196 E N -0.905 119.209 120.200 -0.143 0.000 2.299 196 E HA 0.647 5.004 4.350 0.011 0.000 0.260 196 E C -0.530 175.910 176.600 -0.266 0.000 0.944 196 E CA -1.016 55.264 56.400 -0.201 0.000 0.815 196 E CB 1.308 30.857 29.700 -0.251 0.000 1.252 196 E HN 0.113 nan 8.360 nan 0.000 0.418 197 N N 0.018 118.542 118.700 -0.293 0.000 2.235 197 N HA 0.385 5.132 4.740 0.011 0.000 0.293 197 N C -1.896 173.457 175.510 -0.261 0.000 1.083 197 N CA -0.475 52.442 53.050 -0.221 0.000 0.801 197 N CB 1.129 39.568 38.487 -0.079 0.000 1.559 197 N HN 0.263 nan 8.380 nan 0.000 0.472 198 F N 0.686 120.664 119.950 0.047 0.000 2.436 198 F HA 0.373 4.906 4.527 0.010 0.000 0.340 198 F C 1.283 177.120 175.800 0.062 0.000 1.113 198 F CA -0.709 57.339 58.000 0.080 0.000 1.022 198 F CB 1.617 40.666 39.000 0.083 0.000 1.128 198 F HN 0.365 nan 8.300 nan 0.000 0.466 199 T N -1.267 113.456 114.554 0.282 0.000 2.788 199 T HA 0.170 4.526 4.350 0.011 0.000 0.280 199 T C 1.006 175.778 174.700 0.119 0.000 0.984 199 T CA -0.627 61.569 62.100 0.160 0.000 0.972 199 T CB 0.915 69.861 68.868 0.131 0.000 1.039 199 T HN 0.712 nan 8.240 nan 0.000 0.530 200 E N 0.173 120.410 120.200 0.062 0.000 2.118 200 E HA -0.138 4.219 4.350 0.011 0.000 0.195 200 E C 2.201 178.805 176.600 0.007 0.000 0.992 200 E CA 1.623 58.041 56.400 0.029 0.000 0.804 200 E CB -0.522 29.186 29.700 0.013 0.000 0.741 200 E HN 0.711 nan 8.360 nan 0.000 0.458 201 T N 1.320 115.868 114.554 -0.011 0.000 2.746 201 T HA -0.134 4.223 4.350 0.011 0.000 0.267 201 T C 1.350 176.038 174.700 -0.019 0.000 1.039 201 T CA 1.343 63.395 62.100 -0.080 0.000 1.142 201 T CB -0.253 68.461 68.868 -0.257 0.000 0.866 201 T HN 0.127 nan 8.240 nan 0.000 0.444 202 D N 0.817 121.279 120.400 0.103 0.000 2.117 202 D HA -0.059 4.587 4.640 0.011 0.000 0.197 202 D C 2.253 178.452 176.300 -0.169 0.000 0.987 202 D CA 0.732 54.822 54.000 0.150 0.000 0.829 202 D CB -0.380 40.661 40.800 0.402 0.000 0.961 202 D HN 0.207 nan 8.370 nan 0.000 0.460 203 V N 1.289 121.142 119.914 -0.102 0.000 2.358 203 V HA -0.210 3.917 4.120 0.011 0.000 0.246 203 V C 2.388 178.403 176.094 -0.132 0.000 1.047 203 V CA 1.418 63.621 62.300 -0.163 0.000 1.035 203 V CB -0.301 31.480 31.823 -0.071 0.000 0.658 203 V HN 0.162 nan 8.190 nan 0.000 0.452 204 K N -0.457 119.906 120.400 -0.062 0.000 2.063 204 K HA -0.162 4.164 4.320 0.011 0.000 0.208 204 K C 2.210 178.827 176.600 0.027 0.000 1.048 204 K CA 1.560 57.840 56.287 -0.011 0.000 0.928 204 K CB -0.270 32.240 32.500 0.015 0.000 0.713 204 K HN 0.366 nan 8.250 nan 0.000 0.442 205 M N 0.186 119.782 119.600 -0.007 0.000 2.086 205 M HA -0.161 4.326 4.480 0.011 0.000 0.261 205 M C 2.291 178.578 176.300 -0.022 0.000 1.067 205 M CA 1.687 57.047 55.300 0.099 0.000 1.116 205 M CB -0.702 31.995 32.600 0.163 0.000 1.348 205 M HN 0.226 nan 8.290 nan 0.000 0.407 206 M N -0.117 119.254 119.600 -0.381 0.000 2.175 206 M HA -0.174 4.313 4.480 0.011 0.000 0.264 206 M C 1.955 178.151 176.300 -0.173 0.000 1.063 206 M CA 1.520 56.570 55.300 -0.417 0.000 1.119 206 M CB -0.483 31.759 32.600 -0.597 0.000 1.377 206 M HN 0.301 nan 8.290 nan 0.000 0.415 207 E N -0.232 119.893 120.200 -0.125 0.000 2.085 207 E HA -0.198 4.159 4.350 0.011 0.000 0.194 207 E C 2.203 178.778 176.600 -0.042 0.000 0.994 207 E CA 0.896 57.253 56.400 -0.072 0.000 0.801 207 E CB -0.047 29.624 29.700 -0.049 0.000 0.743 207 E HN 0.352 nan 8.360 nan 0.000 0.453 208 R N 0.498 120.991 120.500 -0.012 0.000 2.070 208 R HA -0.091 4.256 4.340 0.011 0.000 0.232 208 R C 2.486 178.739 176.300 -0.078 0.000 1.138 208 R CA 0.853 56.915 56.100 -0.064 0.000 0.936 208 R CB -1.141 29.083 30.300 -0.127 0.000 0.839 208 R HN 0.178 nan 8.270 nan 0.000 0.429 209 V N 0.847 120.750 119.914 -0.020 0.000 2.358 209 V HA -0.147 3.979 4.120 0.011 0.000 0.246 209 V C 2.308 178.411 176.094 0.016 0.000 1.047 209 V CA 1.446 63.758 62.300 0.020 0.000 1.035 209 V CB -0.128 31.815 31.823 0.200 0.000 0.658 209 V HN 0.052 nan 8.190 nan 0.000 0.452 210 V N 0.353 120.262 119.914 -0.008 0.000 2.427 210 V HA -0.251 3.875 4.120 0.011 0.000 0.248 210 V C 2.445 178.542 176.094 0.006 0.000 1.051 210 V CA 2.359 64.653 62.300 -0.009 0.000 1.048 210 V CB -0.720 31.076 31.823 -0.045 0.000 0.666 210 V HN 0.766 nan 8.190 nan 0.000 0.456 211 E N 0.105 120.300 120.200 -0.010 0.000 2.077 211 E HA -0.315 4.041 4.350 0.011 0.000 0.193 211 E C 2.303 178.912 176.600 0.015 0.000 0.989 211 E CA 1.800 58.202 56.400 0.004 0.000 0.800 211 E CB -0.174 29.518 29.700 -0.014 0.000 0.746 211 E HN 0.682 nan 8.360 nan 0.000 0.452 212 Q N -0.198 119.600 119.800 -0.004 0.000 2.084 212 Q HA -0.186 4.161 4.340 0.011 0.000 0.202 212 Q C 2.221 178.238 176.000 0.029 0.000 0.978 212 Q CA 1.789 57.593 55.803 0.001 0.000 0.844 212 Q CB -0.046 28.677 28.738 -0.024 0.000 0.898 212 Q HN 0.400 nan 8.270 nan 0.000 0.426 213 M N -0.616 119.006 119.600 0.037 0.000 2.159 213 M HA -0.210 4.277 4.480 0.011 0.000 0.263 213 M C 2.374 178.723 176.300 0.082 0.000 1.063 213 M CA 0.991 56.322 55.300 0.051 0.000 1.110 213 M CB -0.174 32.455 32.600 0.047 0.000 1.374 213 M HN 0.398 nan 8.290 nan 0.000 0.411 214 c N 0.216 118.878 118.600 0.103 0.000 2.440 214 c HA -0.085 4.492 4.570 0.011 0.000 0.278 214 c C 2.586 176.814 174.090 0.230 0.000 1.295 214 c CA 0.495 56.936 56.329 0.187 0.000 1.738 214 c CB -0.897 41.719 42.510 0.177 0.000 1.987 214 c HN 0.511 nan 8.230 nan 0.000 0.492 215 I N 0.598 121.249 120.570 0.136 0.000 2.252 215 I HA -0.174 4.003 4.170 0.011 0.000 0.245 215 I C 2.550 178.728 176.117 0.101 0.000 1.102 215 I CA 1.477 62.842 61.300 0.108 0.000 1.385 215 I CB -0.676 37.353 38.000 0.049 0.000 1.064 215 I HN 0.306 nan 8.210 nan 0.000 0.414 216 T N -0.164 114.433 114.554 0.070 0.000 2.746 216 T HA -0.270 4.087 4.350 0.011 0.000 0.267 216 T C 1.821 176.535 174.700 0.024 0.000 1.039 216 T CA 1.562 63.687 62.100 0.041 0.000 1.142 216 T CB -0.225 68.662 68.868 0.032 0.000 0.866 216 T HN 0.242 nan 8.240 nan 0.000 0.444 217 Q N 0.086 119.915 119.800 0.047 0.000 2.061 217 Q HA -0.135 4.211 4.340 0.011 0.000 0.204 217 Q C 1.920 177.865 176.000 -0.092 0.000 0.984 217 Q CA 1.665 57.458 55.803 -0.015 0.000 0.846 217 Q CB -0.673 28.080 28.738 0.025 0.000 0.902 217 Q HN 0.685 nan 8.270 nan 0.000 0.421 218 Y N 0.902 121.094 120.300 -0.181 0.000 2.128 218 Y HA -0.210 4.347 4.550 0.011 0.000 0.284 218 Y C 1.834 177.544 175.900 -0.316 0.000 1.154 218 Y CA 2.261 60.040 58.100 -0.536 0.000 1.149 218 Y CB -0.016 38.085 38.460 -0.599 0.000 0.976 218 Y HN 0.262 nan 8.280 nan 0.000 0.505 219 E N -0.505 119.656 120.200 -0.065 0.000 2.150 219 E HA -0.199 4.158 4.350 0.011 0.000 0.193 219 E C 2.278 178.805 176.600 -0.123 0.000 0.985 219 E CA 0.968 57.327 56.400 -0.069 0.000 0.814 219 E CB -0.088 29.622 29.700 0.017 0.000 0.752 219 E HN 0.497 nan 8.360 nan 0.000 0.466 220 R N 0.659 121.088 120.500 -0.119 0.000 2.075 220 R HA -0.103 4.244 4.340 0.011 0.000 0.232 220 R C 2.204 178.411 176.300 -0.155 0.000 1.126 220 R CA 0.906 56.942 56.100 -0.107 0.000 0.963 220 R CB -0.070 30.184 30.300 -0.077 0.000 0.858 220 R HN 0.099 nan 8.270 nan 0.000 0.435 221 E N 0.478 120.522 120.200 -0.260 0.000 2.058 221 E HA -0.202 4.155 4.350 0.011 0.000 0.194 221 E C 1.974 178.389 176.600 -0.307 0.000 0.997 221 E CA 1.361 57.582 56.400 -0.299 0.000 0.801 221 E CB -0.413 29.017 29.700 -0.449 0.000 0.746 221 E HN 0.144 nan 8.360 nan 0.000 0.450 222 S N 0.454 115.904 115.700 -0.418 0.000 2.356 222 S HA -0.197 4.280 4.470 0.011 0.000 0.223 222 S C 1.984 176.574 174.600 -0.016 0.000 1.032 222 S CA 1.428 59.470 58.200 -0.263 0.000 1.005 222 S CB -0.027 63.031 63.200 -0.236 0.000 0.867 222 S HN 0.229 nan 8.310 nan 0.000 0.449 223 Q N 0.349 120.135 119.800 -0.024 0.000 2.096 223 Q HA -0.086 4.260 4.340 0.011 0.000 0.204 223 Q C 2.493 178.500 176.000 0.012 0.000 0.982 223 Q CA 1.666 57.486 55.803 0.028 0.000 0.850 223 Q CB -0.422 28.315 28.738 -0.002 0.000 0.901 223 Q HN 0.700 nan 8.270 nan 0.000 0.422 224 A N -0.047 122.756 122.820 -0.028 0.000 1.902 224 A HA -0.217 4.110 4.320 0.011 0.000 0.217 224 A C 1.885 179.442 177.584 -0.045 0.000 1.181 224 A CA 1.353 53.373 52.037 -0.028 0.000 0.623 224 A CB -0.818 18.167 19.000 -0.026 0.000 0.818 224 A HN 0.536 nan 8.150 nan 0.000 0.443 225 Y N -1.091 119.075 120.300 -0.225 0.000 2.242 225 Y HA -0.181 4.375 4.550 0.010 0.000 0.291 225 Y C 1.703 177.391 175.900 -0.352 0.000 1.137 225 Y CA 1.638 59.526 58.100 -0.355 0.000 1.181 225 Y CB -0.281 37.825 38.460 -0.590 0.000 0.989 225 Y HN 0.413 nan 8.280 nan 0.000 0.527 226 Y N 0.389 120.602 120.300 -0.145 0.000 2.462 226 Y HA 0.074 4.632 4.550 0.013 0.000 0.261 226 Y C 1.307 177.118 175.900 -0.149 0.000 1.146 226 Y CA -0.170 57.814 58.100 -0.193 0.000 1.283 226 Y CB 0.054 38.470 38.460 -0.073 0.000 1.090 226 Y HN 0.161 nan 8.280 nan 0.000 0.526 227 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 227 Q HA 0.000 4.347 4.340 0.011 0.000 0.214 227 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 227 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 227 Q HN 0.000 nan 8.270 nan 0.000 0.481