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 1ox9_1_B DATA FIRST_RESID 4 DATA SEQUENCE SQLTPRRPYL LRAFYEWLLD NQLTPHLVVD VTLPGVQVPM EYARDGQIVL DATA SEQUENCE NIAPRAVGNL ELANDEVRFN ARFGGIPRQV SVPLAAVLAI YARENGAGTM DATA SEQUENCE FEPEAAYD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.585 174.600 -0.024 0.000 1.055 4 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 4 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 5 Q N 2.241 122.024 119.800 -0.028 0.000 2.337 5 Q HA 0.344 4.684 4.340 0.000 0.000 0.270 5 Q C -0.416 175.558 176.000 -0.042 0.000 1.002 5 Q CA 0.179 55.961 55.803 -0.036 0.000 0.888 5 Q CB -0.108 28.606 28.738 -0.040 0.000 1.222 5 Q HN 0.620 nan 8.270 nan 0.000 0.400 6 L N 1.684 122.877 121.223 -0.050 0.000 2.479 6 L HA 0.265 4.605 4.340 0.000 0.000 0.248 6 L C 1.135 177.965 176.870 -0.066 0.000 1.205 6 L CA -0.592 54.215 54.840 -0.056 0.000 0.817 6 L CB 0.172 42.192 42.059 -0.065 0.000 1.162 6 L HN 0.844 nan 8.230 nan 0.000 0.486 7 T N -1.529 112.989 114.554 -0.060 0.000 2.860 7 T HA 0.269 4.620 4.350 0.000 0.000 0.299 7 T C -2.161 172.491 174.700 -0.080 0.000 1.045 7 T CA -1.343 60.723 62.100 -0.056 0.000 1.071 7 T CB 0.324 69.190 68.868 -0.004 0.000 0.985 7 T HN 0.465 nan 8.240 nan 0.000 0.537 8 P HA 0.148 nan 4.420 nan 0.000 0.267 8 P C 0.323 177.632 177.300 0.014 0.000 1.200 8 P CA -0.411 62.599 63.100 -0.149 0.000 0.772 8 P CB 0.923 32.373 31.700 -0.417 0.000 0.855 9 R N 1.626 122.140 120.500 0.023 0.000 2.140 9 R HA 0.017 4.357 4.340 0.000 0.000 0.213 9 R C 2.392 178.794 176.300 0.169 0.000 1.059 9 R CA 0.240 56.395 56.100 0.090 0.000 1.000 9 R CB -0.321 30.010 30.300 0.051 0.000 0.910 9 R HN 0.525 nan 8.270 nan 0.000 0.455 10 R N 1.577 122.132 120.500 0.092 0.000 2.189 10 R HA -0.195 4.145 4.340 0.000 0.000 0.252 10 R C -0.892 175.288 176.300 -0.199 0.000 1.134 10 R CA 2.328 58.347 56.100 -0.134 0.000 0.954 10 R CB -1.146 29.066 30.300 -0.148 0.000 0.890 10 R HN 0.117 nan 8.270 nan 0.000 0.443 11 P HA -0.145 nan 4.420 nan 0.000 0.216 11 P C 0.492 177.722 177.300 -0.116 0.000 1.150 11 P CA 1.442 64.478 63.100 -0.106 0.000 0.837 11 P CB -0.113 31.530 31.700 -0.094 0.000 0.786 12 Y N -1.131 119.177 120.300 0.015 0.000 2.243 12 Y HA -0.030 4.520 4.550 -0.000 0.000 0.293 12 Y C 2.334 178.303 175.900 0.115 0.000 1.124 12 Y CA 0.833 58.967 58.100 0.058 0.000 1.159 12 Y CB -1.351 37.139 38.460 0.051 0.000 1.008 12 Y HN -0.178 nan 8.280 nan 0.000 0.527 13 L N -0.584 120.821 121.223 0.303 0.000 2.131 13 L HA -0.217 4.123 4.340 0.000 0.000 0.210 13 L C 2.386 179.533 176.870 0.462 0.000 1.092 13 L CA 0.957 56.028 54.840 0.386 0.000 0.759 13 L CB -0.479 41.833 42.059 0.421 0.000 0.903 13 L HN 0.311 nan 8.230 nan 0.000 0.435 14 L N -0.279 121.088 121.223 0.240 0.000 1.961 14 L HA -0.249 4.091 4.340 0.000 0.000 0.210 14 L C 2.885 179.944 176.870 0.314 0.000 1.072 14 L CA 1.463 56.474 54.840 0.285 0.000 0.749 14 L CB -0.215 41.818 42.059 -0.043 0.000 0.889 14 L HN 0.139 nan 8.230 nan 0.000 0.432 15 R N -0.280 120.321 120.500 0.168 0.000 2.117 15 R HA -0.229 4.111 4.340 0.000 0.000 0.243 15 R C 2.242 178.719 176.300 0.294 0.000 1.143 15 R CA 1.408 57.621 56.100 0.188 0.000 0.968 15 R CB -0.631 29.706 30.300 0.061 0.000 0.863 15 R HN 0.595 nan 8.270 nan 0.000 0.444 16 A N 0.921 123.910 122.820 0.282 0.000 1.841 16 A HA -0.202 4.118 4.320 0.000 0.000 0.216 16 A C 1.946 179.694 177.584 0.275 0.000 1.199 16 A CA 1.469 53.648 52.037 0.237 0.000 0.621 16 A CB -0.921 18.203 19.000 0.207 0.000 0.835 16 A HN 0.238 nan 8.150 nan 0.000 0.445 17 F N -1.632 118.479 119.950 0.269 0.000 2.154 17 F HA -0.226 4.301 4.527 0.000 0.000 0.301 17 F C 2.217 178.244 175.800 0.379 0.000 1.087 17 F CA 1.894 60.102 58.000 0.347 0.000 1.274 17 F CB -0.776 38.419 39.000 0.325 0.000 1.009 17 F HN 0.446 nan 8.300 nan 0.000 0.485 18 Y N 1.180 121.696 120.300 0.360 0.000 2.081 18 Y HA -0.289 4.261 4.550 0.000 0.000 0.280 18 Y C 2.368 178.361 175.900 0.155 0.000 1.163 18 Y CA 2.131 60.358 58.100 0.212 0.000 1.135 18 Y CB -0.787 37.757 38.460 0.140 0.000 0.970 18 Y HN 0.145 nan 8.280 nan 0.000 0.498 19 E N -1.499 118.766 120.200 0.109 0.000 2.153 19 E HA -0.269 4.082 4.350 0.000 0.000 0.194 19 E C 1.892 178.505 176.600 0.023 0.000 0.988 19 E CA 1.207 57.601 56.400 -0.011 0.000 0.811 19 E CB -0.568 29.190 29.700 0.096 0.000 0.746 19 E HN 0.705 nan 8.360 nan 0.000 0.466 20 W N 1.080 122.325 121.300 -0.092 0.000 2.409 20 W HA -0.049 4.611 4.660 -0.000 0.000 0.299 20 W C 1.594 178.054 176.519 -0.098 0.000 1.203 20 W CA 0.825 58.104 57.345 -0.110 0.000 1.298 20 W CB -0.195 29.161 29.460 -0.173 0.000 1.127 20 W HN -0.074 nan 8.180 nan 0.000 0.528 21 L N 0.493 121.631 121.223 -0.142 0.000 2.265 21 L HA -0.178 4.162 4.340 0.000 0.000 0.215 21 L C 2.092 178.755 176.870 -0.345 0.000 1.117 21 L CA 0.875 55.502 54.840 -0.355 0.000 0.782 21 L CB -0.608 41.400 42.059 -0.085 0.000 0.914 21 L HN 0.074 nan 8.230 nan 0.000 0.441 22 L N -1.114 119.925 121.223 -0.308 0.000 2.529 22 L HA -0.014 4.326 4.340 0.000 0.000 0.223 22 L C 0.978 177.713 176.870 -0.226 0.000 1.113 22 L CA 0.194 54.865 54.840 -0.282 0.000 0.861 22 L CB -0.142 41.707 42.059 -0.350 0.000 1.012 22 L HN 0.133 nan 8.230 nan 0.000 0.461 23 D N -0.215 120.046 120.400 -0.232 0.000 2.328 23 D HA 0.018 4.658 4.640 0.000 0.000 0.221 23 D C 0.884 177.049 176.300 -0.226 0.000 1.072 23 D CA 0.453 54.350 54.000 -0.171 0.000 0.850 23 D CB 0.198 40.946 40.800 -0.087 0.000 0.922 23 D HN 0.177 nan 8.370 nan 0.000 0.516 24 N N 0.256 118.762 118.700 -0.324 0.000 2.299 24 N HA 0.016 4.756 4.740 0.000 0.000 0.246 24 N C 0.234 175.595 175.510 -0.248 0.000 1.254 24 N CA 0.061 52.913 53.050 -0.331 0.000 0.879 24 N CB 1.421 39.570 38.487 -0.563 0.000 1.214 24 N HN -0.180 nan 8.380 nan 0.000 0.510 25 Q N -0.453 119.227 119.800 -0.200 0.000 2.374 25 Q HA -0.201 4.139 4.340 0.000 0.000 0.154 25 Q C 0.072 175.980 176.000 -0.152 0.000 1.717 25 Q CA 1.244 56.957 55.803 -0.151 0.000 1.142 25 Q CB -1.339 27.328 28.738 -0.117 0.000 1.099 25 Q HN 0.455 nan 8.270 nan 0.000 0.912 26 L N 0.948 122.059 121.223 -0.186 0.000 2.527 26 L HA -0.071 4.269 4.340 0.000 0.000 0.308 26 L C 0.297 177.090 176.870 -0.129 0.000 1.294 26 L CA 1.336 56.078 54.840 -0.163 0.000 0.838 26 L CB -0.123 41.809 42.059 -0.213 0.000 1.077 26 L HN 0.078 nan 8.230 nan 0.000 0.552 27 T N 2.206 116.707 114.554 -0.088 0.000 2.772 27 T HA 0.322 4.672 4.350 0.000 0.000 0.288 27 T C -2.412 172.313 174.700 0.042 0.000 0.994 27 T CA -1.159 60.929 62.100 -0.020 0.000 0.951 27 T CB 1.297 70.190 68.868 0.041 0.000 0.933 27 T HN 0.396 nan 8.240 nan 0.000 0.447 28 P HA 0.198 nan 4.420 nan 0.000 0.270 28 P C -0.909 176.436 177.300 0.075 0.000 1.242 28 P CA -0.209 62.947 63.100 0.093 0.000 0.768 28 P CB 0.329 32.159 31.700 0.218 0.000 0.820 29 H N 2.254 121.107 119.070 -0.362 0.000 2.529 29 H HA 0.482 5.038 4.556 0.000 0.000 0.348 29 H C -0.367 174.809 175.328 -0.253 0.000 1.079 29 H CA -0.714 55.076 56.048 -0.430 0.000 1.198 29 H CB 1.247 30.498 29.762 -0.851 0.000 1.521 29 H HN 0.227 nan 8.280 nan 0.000 0.514 30 L N 3.685 124.912 121.223 0.006 0.000 2.307 30 L HA 0.418 4.758 4.340 0.000 0.000 0.284 30 L C -0.787 176.200 176.870 0.195 0.000 1.023 30 L CA -0.627 54.282 54.840 0.116 0.000 0.810 30 L CB 1.574 43.677 42.059 0.074 0.000 1.231 30 L HN 0.431 nan 8.230 nan 0.000 0.423 31 V N 5.439 125.490 119.914 0.229 0.000 2.370 31 V HA 0.582 4.702 4.120 0.000 0.000 0.283 31 V C -0.174 176.008 176.094 0.147 0.000 1.023 31 V CA -0.600 61.819 62.300 0.198 0.000 0.857 31 V CB 1.719 33.651 31.823 0.182 0.000 0.985 31 V HN 0.504 nan 8.190 nan 0.000 0.443 32 V N 3.173 123.162 119.914 0.123 0.000 2.864 32 V HA 0.500 4.620 4.120 0.000 0.000 0.314 32 V C -0.484 175.650 176.094 0.066 0.000 1.073 32 V CA -0.786 61.568 62.300 0.090 0.000 0.956 32 V CB 2.346 34.221 31.823 0.085 0.000 1.023 32 V HN 0.845 nan 8.190 nan 0.000 0.435 33 D N 1.704 122.130 120.400 0.044 0.000 2.373 33 D HA 0.262 4.902 4.640 0.000 0.000 0.227 33 D C 0.700 177.012 176.300 0.019 0.000 1.091 33 D CA -0.263 53.756 54.000 0.031 0.000 0.840 33 D CB 2.015 42.829 40.800 0.023 0.000 1.060 33 D HN 0.377 nan 8.370 nan 0.000 0.502 34 V N 1.659 121.585 119.914 0.020 0.000 3.406 34 V HA 0.002 4.122 4.120 0.000 0.000 0.263 34 V C 1.635 177.730 176.094 0.002 0.000 1.172 34 V CA 0.626 62.931 62.300 0.009 0.000 1.140 34 V CB -0.816 31.014 31.823 0.012 0.000 0.784 34 V HN 0.494 nan 8.190 nan 0.000 0.467 35 T N 1.860 116.418 114.554 0.006 0.000 3.227 35 T HA 0.305 4.655 4.350 0.000 0.000 0.257 35 T C 0.533 175.234 174.700 0.001 0.000 1.162 35 T CA 0.562 62.665 62.100 0.004 0.000 1.051 35 T CB -0.547 68.326 68.868 0.008 0.000 0.953 35 T HN 0.375 nan 8.240 nan 0.000 0.535 36 L N 1.962 123.183 121.223 -0.003 0.000 2.334 36 L HA 0.483 4.823 4.340 0.000 0.000 0.270 36 L C -2.124 174.739 176.870 -0.012 0.000 1.018 36 L CA -2.761 52.075 54.840 -0.006 0.000 0.811 36 L CB 0.995 43.047 42.059 -0.011 0.000 1.271 36 L HN -0.140 nan 8.230 nan 0.000 0.443 37 P HA 0.133 nan 4.420 nan 0.000 0.275 37 P C 0.516 177.803 177.300 -0.021 0.000 1.227 37 P CA 0.345 63.436 63.100 -0.014 0.000 0.781 37 P CB 1.420 33.116 31.700 -0.007 0.000 0.906 38 G N 1.192 109.976 108.800 -0.026 0.000 2.217 38 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 38 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 38 G C 0.010 174.884 174.900 -0.043 0.000 0.990 38 G CA -0.029 45.051 45.100 -0.033 0.000 0.627 38 G HN 0.543 nan 8.290 nan 0.000 0.522 39 V N 1.704 121.594 119.914 -0.041 0.000 2.529 39 V HA 0.347 4.467 4.120 0.000 0.000 0.292 39 V C 0.570 176.628 176.094 -0.059 0.000 1.028 39 V CA 0.676 62.948 62.300 -0.046 0.000 1.074 39 V CB 1.333 33.137 31.823 -0.032 0.000 0.958 39 V HN 0.444 nan 8.190 nan 0.000 0.481 40 Q N 4.257 124.010 119.800 -0.079 0.000 2.523 40 Q HA 0.615 4.955 4.340 0.000 0.000 0.251 40 Q C -0.927 174.990 176.000 -0.138 0.000 1.033 40 Q CA -0.311 55.430 55.803 -0.103 0.000 0.746 40 Q CB 1.968 30.640 28.738 -0.110 0.000 1.189 40 Q HN 0.775 nan 8.270 nan 0.000 0.508 41 V N -1.063 118.764 119.914 -0.146 0.000 3.178 41 V HA 0.629 4.749 4.120 0.000 0.000 0.302 41 V C -2.810 173.126 176.094 -0.262 0.000 1.262 41 V CA -2.450 59.717 62.300 -0.223 0.000 1.030 41 V CB 1.821 33.557 31.823 -0.145 0.000 1.074 41 V HN 0.431 nan 8.190 nan 0.000 0.438 42 P HA 0.205 nan 4.420 nan 0.000 0.271 42 P C 0.580 177.801 177.300 -0.132 0.000 1.380 42 P CA -0.087 62.810 63.100 -0.338 0.000 0.992 42 P CB 1.126 32.451 31.700 -0.626 0.000 1.230 43 M N 2.706 122.265 119.600 -0.069 0.000 2.143 43 M HA -0.212 4.268 4.480 0.000 0.000 0.258 43 M C 1.951 178.271 176.300 0.035 0.000 1.071 43 M CA 1.705 56.997 55.300 -0.013 0.000 1.088 43 M CB -1.001 31.588 32.600 -0.019 0.000 1.360 43 M HN 0.398 nan 8.290 nan 0.000 0.404 44 E N -1.299 118.936 120.200 0.057 0.000 2.130 44 E HA -0.248 4.102 4.350 0.000 0.000 0.196 44 E C 1.382 178.017 176.600 0.059 0.000 0.998 44 E CA 1.389 57.823 56.400 0.056 0.000 0.806 44 E CB -0.185 29.552 29.700 0.061 0.000 0.738 44 E HN 0.601 nan 8.360 nan 0.000 0.459 45 Y N 0.115 120.390 120.300 -0.042 0.000 2.632 45 Y HA 0.124 4.675 4.550 0.000 0.000 0.301 45 Y C 1.006 176.925 175.900 0.031 0.000 1.172 45 Y CA 0.457 58.563 58.100 0.010 0.000 1.328 45 Y CB -0.169 38.306 38.460 0.025 0.000 1.016 45 Y HN 0.061 nan 8.280 nan 0.000 0.529 46 A N 1.308 124.206 122.820 0.130 0.000 2.240 46 A HA 0.813 5.133 4.320 0.000 0.000 0.292 46 A C -0.018 177.600 177.584 0.056 0.000 1.121 46 A CA -0.600 51.492 52.037 0.092 0.000 0.851 46 A CB 0.647 19.685 19.000 0.062 0.000 1.167 46 A HN 0.238 nan 8.150 nan 0.000 0.503 47 R N 0.446 120.977 120.500 0.050 0.000 2.603 47 R HA 0.289 4.629 4.340 0.000 0.000 0.280 47 R C -1.826 174.492 176.300 0.031 0.000 1.185 47 R CA -0.404 55.716 56.100 0.033 0.000 1.039 47 R CB 0.112 30.431 30.300 0.033 0.000 1.247 47 R HN 0.720 nan 8.270 nan 0.000 0.413 48 D N 1.993 122.405 120.400 0.021 0.000 2.716 48 D HA -0.149 4.491 4.640 0.000 0.000 0.239 48 D C 0.810 177.123 176.300 0.021 0.000 1.125 48 D CA 2.111 56.122 54.000 0.018 0.000 0.681 48 D CB -1.019 39.791 40.800 0.016 0.000 1.070 48 D HN 1.188 nan 8.370 nan 0.000 0.432 49 G N -0.060 108.753 108.800 0.022 0.000 2.179 49 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 49 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 49 G C 0.227 175.146 174.900 0.031 0.000 1.010 49 G CA 1.143 46.257 45.100 0.022 0.000 0.736 49 G HN 0.548 nan 8.290 nan 0.000 0.513 50 Q N -1.526 118.299 119.800 0.041 0.000 2.615 50 Q HA 0.831 5.171 4.340 0.000 0.000 0.298 50 Q C -0.738 175.309 176.000 0.078 0.000 1.023 50 Q CA -0.807 55.030 55.803 0.057 0.000 0.768 50 Q CB 2.849 31.621 28.738 0.057 0.000 1.500 50 Q HN 0.664 nan 8.270 nan 0.000 0.441 51 I N -0.371 120.259 120.570 0.101 0.000 2.753 51 I HA 0.367 4.537 4.170 0.000 0.000 0.291 51 I C -1.863 174.352 176.117 0.163 0.000 1.425 51 I CA -0.797 60.585 61.300 0.136 0.000 1.039 51 I CB 1.796 39.878 38.000 0.136 0.000 1.349 51 I HN 0.417 nan 8.210 nan 0.000 0.430 52 V N 7.581 127.609 119.914 0.191 0.000 2.427 52 V HA 0.517 4.637 4.120 0.000 0.000 0.286 52 V C -0.174 176.023 176.094 0.172 0.000 1.034 52 V CA -0.359 62.067 62.300 0.210 0.000 0.893 52 V CB 1.482 33.465 31.823 0.266 0.000 0.982 52 V HN 0.489 nan 8.190 nan 0.000 0.452 53 L N 4.009 125.295 121.223 0.105 0.000 2.365 53 L HA 0.546 4.887 4.340 0.000 0.000 0.273 53 L C -0.140 176.581 176.870 -0.250 0.000 1.000 53 L CA -0.633 54.221 54.840 0.022 0.000 0.819 53 L CB 2.065 44.226 42.059 0.170 0.000 1.284 53 L HN 0.531 nan 8.230 nan 0.000 0.418 54 N N 3.474 121.938 118.700 -0.393 0.000 2.422 54 N HA 0.275 5.015 4.740 0.000 0.000 0.264 54 N C 0.082 175.306 175.510 -0.478 0.000 1.063 54 N CA -0.235 52.429 53.050 -0.645 0.000 0.959 54 N CB 1.045 39.215 38.487 -0.529 0.000 1.087 54 N HN 0.638 nan 8.380 nan 0.000 0.483 55 I N 0.452 120.781 120.570 -0.402 0.000 3.936 55 I HA 0.481 4.651 4.170 0.000 0.000 0.330 55 I C 0.558 176.600 176.117 -0.125 0.000 1.509 55 I CA -0.819 60.242 61.300 -0.398 0.000 1.126 55 I CB 0.323 38.056 38.000 -0.444 0.000 1.115 55 I HN 0.255 nan 8.210 nan 0.000 0.424 56 A N 2.397 125.161 122.820 -0.094 0.000 2.483 56 A HA 0.310 4.631 4.320 0.000 0.000 0.238 56 A C -1.177 176.389 177.584 -0.031 0.000 1.070 56 A CA -0.645 51.379 52.037 -0.021 0.000 0.770 56 A CB -0.225 18.747 19.000 -0.047 0.000 1.008 56 A HN 0.184 nan 8.150 nan 0.000 0.497 57 P HA -0.274 nan 4.420 nan 0.000 0.217 57 P C 1.406 178.689 177.300 -0.028 0.000 1.158 57 P CA 2.288 65.388 63.100 0.001 0.000 0.887 57 P CB -0.019 31.677 31.700 -0.006 0.000 0.792 58 R N -0.777 119.700 120.500 -0.039 0.000 2.235 58 R HA 0.177 4.517 4.340 0.000 0.000 0.213 58 R C 1.701 177.968 176.300 -0.054 0.000 1.059 58 R CA 1.375 57.451 56.100 -0.040 0.000 0.997 58 R CB -0.811 29.468 30.300 -0.036 0.000 0.884 58 R HN 0.051 nan 8.270 nan 0.000 0.462 59 A N 0.671 123.443 122.820 -0.081 0.000 2.348 59 A HA 0.367 4.687 4.320 0.000 0.000 0.224 59 A C 0.058 177.567 177.584 -0.126 0.000 1.227 59 A CA -0.192 51.780 52.037 -0.109 0.000 0.885 59 A CB 0.650 19.564 19.000 -0.143 0.000 0.933 59 A HN 0.104 nan 8.150 nan 0.000 0.506 60 V N -1.312 118.539 119.914 -0.105 0.000 3.078 60 V HA 0.722 4.842 4.120 0.000 0.000 0.311 60 V C 0.170 176.262 176.094 -0.003 0.000 1.138 60 V CA -0.258 61.997 62.300 -0.075 0.000 1.007 60 V CB 2.126 33.799 31.823 -0.249 0.000 1.045 60 V HN 0.348 nan 8.190 nan 0.000 0.432 61 G N 0.437 109.279 108.800 0.070 0.000 2.513 61 G HA2 0.557 4.517 3.960 0.000 0.000 0.317 61 G HA3 0.557 4.517 3.960 0.000 0.000 0.317 61 G C -0.417 174.535 174.900 0.087 0.000 1.277 61 G CA -0.650 44.485 45.100 0.059 0.000 0.955 61 G HN 0.918 nan 8.290 nan 0.000 0.484 62 N N -0.626 118.107 118.700 0.054 0.000 2.705 62 N HA -0.179 4.561 4.740 0.000 0.000 0.255 62 N C 0.230 175.787 175.510 0.078 0.000 1.008 62 N CA 0.413 53.493 53.050 0.051 0.000 0.742 62 N CB -1.074 37.437 38.487 0.040 0.000 0.906 62 N HN 0.598 nan 8.380 nan 0.000 0.541 63 L N -0.122 121.142 121.223 0.068 0.000 2.485 63 L HA 0.098 4.438 4.340 0.000 0.000 0.275 63 L C 0.443 177.332 176.870 0.032 0.000 1.207 63 L CA 0.681 55.560 54.840 0.065 0.000 0.855 63 L CB 0.438 42.463 42.059 -0.056 0.000 1.114 63 L HN 0.285 nan 8.230 nan 0.000 0.485 64 E N 5.373 125.597 120.200 0.040 0.000 2.265 64 E HA 0.271 4.621 4.350 0.000 0.000 0.262 64 E C -1.097 175.483 176.600 -0.033 0.000 0.889 64 E CA -0.448 55.952 56.400 -0.001 0.000 0.789 64 E CB 1.697 31.402 29.700 0.009 0.000 1.221 64 E HN 0.579 nan 8.360 nan 0.000 0.414 65 L N 3.163 124.341 121.223 -0.075 0.000 2.701 65 L HA 0.410 4.750 4.340 0.000 0.000 0.237 65 L C 0.386 177.195 176.870 -0.101 0.000 1.204 65 L CA -0.359 54.418 54.840 -0.106 0.000 1.109 65 L CB 0.517 42.477 42.059 -0.164 0.000 1.409 65 L HN 0.451 nan 8.230 nan 0.000 0.428 66 A N 0.240 123.014 122.820 -0.076 0.000 2.327 66 A HA 0.217 4.537 4.320 0.000 0.000 0.255 66 A C 1.023 178.552 177.584 -0.092 0.000 1.099 66 A CA -0.302 51.689 52.037 -0.076 0.000 0.801 66 A CB 0.352 19.326 19.000 -0.045 0.000 1.062 66 A HN 0.546 nan 8.150 nan 0.000 0.496 67 N N 0.257 118.906 118.700 -0.084 0.000 2.409 67 N HA -0.114 4.626 4.740 0.000 0.000 0.179 67 N C 0.877 176.392 175.510 0.008 0.000 1.032 67 N CA 1.376 54.392 53.050 -0.057 0.000 0.898 67 N CB -0.024 38.450 38.487 -0.023 0.000 0.971 67 N HN 0.817 nan 8.380 nan 0.000 0.441 68 D N 0.177 120.577 120.400 0.000 0.000 2.259 68 D HA -0.056 4.584 4.640 0.000 0.000 0.216 68 D C 0.660 176.945 176.300 -0.024 0.000 0.961 68 D CA 0.696 54.704 54.000 0.014 0.000 0.878 68 D CB 0.199 41.008 40.800 0.014 0.000 1.009 68 D HN 0.492 nan 8.370 nan 0.000 0.490 69 E N -0.552 119.625 120.200 -0.038 0.000 2.445 69 E HA 0.492 4.842 4.350 0.000 0.000 0.279 69 E C -1.506 175.069 176.600 -0.042 0.000 1.018 69 E CA -1.105 55.265 56.400 -0.050 0.000 0.816 69 E CB 2.015 31.687 29.700 -0.046 0.000 1.356 69 E HN -0.166 nan 8.360 nan 0.000 0.462 70 V N 1.348 121.246 119.914 -0.027 0.000 2.350 70 V HA 0.469 4.589 4.120 0.000 0.000 0.276 70 V C -0.163 175.954 176.094 0.038 0.000 1.028 70 V CA -0.510 61.804 62.300 0.022 0.000 0.860 70 V CB 0.604 32.467 31.823 0.066 0.000 0.990 70 V HN 0.532 nan 8.190 nan 0.000 0.453 71 R N 4.603 125.136 120.500 0.055 0.000 2.670 71 R HA 0.882 5.222 4.340 0.000 0.000 0.289 71 R C -1.120 175.265 176.300 0.141 0.000 0.965 71 R CA -0.503 55.595 56.100 -0.003 0.000 0.899 71 R CB 2.313 32.598 30.300 -0.025 0.000 1.173 71 R HN 0.744 nan 8.270 nan 0.000 0.456 72 F N -1.492 118.437 119.950 -0.036 0.000 2.890 72 F HA 0.390 4.917 4.527 0.000 0.000 0.326 72 F C -1.998 173.791 175.800 -0.019 0.000 1.143 72 F CA -1.344 56.634 58.000 -0.036 0.000 0.906 72 F CB 0.928 39.895 39.000 -0.055 0.000 1.303 72 F HN 0.231 nan 8.300 nan 0.000 0.447 73 N N 1.101 119.930 118.700 0.214 0.000 2.430 73 N HA 0.899 5.639 4.740 0.000 0.000 0.298 73 N C -0.876 174.791 175.510 0.261 0.000 1.130 73 N CA -0.060 53.055 53.050 0.108 0.000 0.894 73 N CB 2.042 40.563 38.487 0.057 0.000 1.209 73 N HN 1.123 nan 8.380 nan 0.000 0.503 74 A N 0.771 123.666 122.820 0.125 0.000 2.493 74 A HA 0.740 5.060 4.320 0.000 0.000 0.300 74 A C -1.411 176.085 177.584 -0.148 0.000 1.152 74 A CA -0.702 51.331 52.037 -0.007 0.000 0.643 74 A CB 1.337 20.336 19.000 -0.002 0.000 1.316 74 A HN 0.601 nan 8.150 nan 0.000 0.469 75 R N -0.513 119.779 120.500 -0.347 0.000 2.532 75 R HA 0.608 4.948 4.340 0.000 0.000 0.297 75 R C -2.076 173.944 176.300 -0.467 0.000 0.984 75 R CA -0.160 55.789 56.100 -0.252 0.000 0.884 75 R CB 1.533 31.769 30.300 -0.107 0.000 1.182 75 R HN 0.435 nan 8.270 nan 0.000 0.442 76 F N 1.283 121.156 119.950 -0.128 0.000 2.375 76 F HA 0.399 4.926 4.527 0.000 0.000 0.361 76 F C 1.335 177.141 175.800 0.011 0.000 1.117 76 F CA -0.565 57.304 58.000 -0.218 0.000 1.037 76 F CB 1.958 40.473 39.000 -0.809 0.000 1.192 76 F HN 0.892 nan 8.300 nan 0.000 0.452 77 G N 1.435 110.390 108.800 0.257 0.000 2.189 77 G HA2 -0.038 3.922 3.960 0.000 0.000 0.267 77 G HA3 -0.038 3.922 3.960 0.000 0.000 0.267 77 G C 1.143 176.115 174.900 0.120 0.000 0.975 77 G CA 0.351 45.584 45.100 0.221 0.000 0.644 77 G HN 1.801 nan 8.290 nan 0.000 0.537 78 G N -1.494 107.353 108.800 0.079 0.000 2.238 78 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 78 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 78 G C 0.293 175.221 174.900 0.047 0.000 0.996 78 G CA 0.194 45.321 45.100 0.044 0.000 0.632 78 G HN 1.267 nan 8.290 nan 0.000 0.503 79 I N 4.583 125.199 120.570 0.076 0.000 2.436 79 I HA 0.309 4.479 4.170 0.000 0.000 0.289 79 I C -1.367 174.794 176.117 0.074 0.000 1.083 79 I CA -2.071 59.271 61.300 0.069 0.000 1.372 79 I CB 0.691 38.736 38.000 0.076 0.000 1.408 79 I HN -0.021 nan 8.210 nan 0.000 0.516 80 P HA 0.128 nan 4.420 nan 0.000 0.268 80 P C -0.626 176.710 177.300 0.060 0.000 1.204 80 P CA -0.329 62.796 63.100 0.041 0.000 0.768 80 P CB 0.822 32.535 31.700 0.021 0.000 0.842 81 R N 1.846 122.401 120.500 0.091 0.000 2.604 81 R HA 0.248 4.588 4.340 0.000 0.000 0.270 81 R C -0.735 175.592 176.300 0.045 0.000 1.052 81 R CA -0.660 55.487 56.100 0.078 0.000 0.902 81 R CB 1.822 32.193 30.300 0.118 0.000 1.233 81 R HN 0.428 nan 8.270 nan 0.000 0.455 82 Q N 1.749 121.528 119.800 -0.035 0.000 2.340 82 Q HA 0.454 4.794 4.340 0.000 0.000 0.249 82 Q C -1.098 174.788 176.000 -0.190 0.000 0.957 82 Q CA -0.382 55.356 55.803 -0.109 0.000 0.882 82 Q CB 1.638 30.320 28.738 -0.093 0.000 1.235 82 Q HN 0.378 nan 8.270 nan 0.000 0.439 83 V N 1.336 121.030 119.914 -0.367 0.000 2.841 83 V HA 0.478 4.598 4.120 0.000 0.000 0.310 83 V C -0.957 174.894 176.094 -0.406 0.000 1.090 83 V CA -0.688 61.338 62.300 -0.458 0.000 0.930 83 V CB 2.445 33.779 31.823 -0.813 0.000 1.014 83 V HN 0.695 nan 8.190 nan 0.000 0.425 84 S N 2.121 117.671 115.700 -0.250 0.000 2.736 84 S HA 0.655 5.125 4.470 0.000 0.000 0.285 84 S C -0.945 173.593 174.600 -0.103 0.000 1.163 84 S CA -0.420 57.685 58.200 -0.159 0.000 1.025 84 S CB 1.698 64.829 63.200 -0.115 0.000 1.030 84 S HN 0.475 nan 8.310 nan 0.000 0.486 85 V N 5.508 125.381 119.914 -0.068 0.000 2.444 85 V HA 0.428 4.548 4.120 0.000 0.000 0.294 85 V C -2.550 173.509 176.094 -0.059 0.000 1.022 85 V CA -2.267 60.007 62.300 -0.042 0.000 0.850 85 V CB 1.662 33.490 31.823 0.008 0.000 0.992 85 V HN 0.544 nan 8.190 nan 0.000 0.426 86 P HA 0.125 nan 4.420 nan 0.000 0.271 86 P C 1.050 178.243 177.300 -0.178 0.000 1.233 86 P CA -0.119 62.918 63.100 -0.106 0.000 0.764 86 P CB 0.606 32.251 31.700 -0.093 0.000 0.825 87 L N 3.078 124.168 121.223 -0.222 0.000 2.270 87 L HA -0.260 4.080 4.340 0.000 0.000 0.217 87 L C 1.997 178.465 176.870 -0.671 0.000 1.107 87 L CA 2.105 56.735 54.840 -0.350 0.000 0.772 87 L CB -1.422 40.470 42.059 -0.278 0.000 0.902 87 L HN 0.397 nan 8.230 nan 0.000 0.439 88 A N -0.441 121.939 122.820 -0.734 0.000 1.933 88 A HA -0.072 4.249 4.320 0.000 0.000 0.218 88 A C 2.175 179.564 177.584 -0.326 0.000 1.175 88 A CA 1.556 53.139 52.037 -0.758 0.000 0.628 88 A CB -0.347 18.445 19.000 -0.347 0.000 0.814 88 A HN 0.409 nan 8.150 nan 0.000 0.444 89 A N -0.787 121.914 122.820 -0.198 0.000 2.345 89 A HA 0.473 4.793 4.320 0.000 0.000 0.225 89 A C 0.413 177.979 177.584 -0.030 0.000 1.243 89 A CA -0.056 51.934 52.037 -0.078 0.000 0.875 89 A CB -0.142 18.831 19.000 -0.046 0.000 0.929 89 A HN 0.201 nan 8.150 nan 0.000 0.502 90 V N 1.902 121.783 119.914 -0.056 0.000 2.338 90 V HA 0.035 4.155 4.120 0.000 0.000 0.255 90 V C 1.221 177.429 176.094 0.190 0.000 1.082 90 V CA -0.163 62.169 62.300 0.054 0.000 0.951 90 V CB 0.372 32.196 31.823 0.002 0.000 1.102 90 V HN 0.412 nan 8.190 nan 0.000 0.489 91 L N 4.155 125.483 121.223 0.176 0.000 2.072 91 L HA 0.268 4.608 4.340 0.000 0.000 0.205 91 L C 1.086 178.061 176.870 0.175 0.000 1.079 91 L CA 1.578 56.523 54.840 0.174 0.000 0.752 91 L CB -0.744 41.371 42.059 0.095 0.000 0.906 91 L HN 0.772 nan 8.230 nan 0.000 0.436 92 A N -1.697 121.216 122.820 0.155 0.000 2.586 92 A HA 0.637 4.957 4.320 0.000 0.000 0.290 92 A C -1.522 176.112 177.584 0.084 0.000 1.086 92 A CA -0.396 51.601 52.037 -0.066 0.000 0.665 92 A CB 1.239 20.189 19.000 -0.083 0.000 1.279 92 A HN -0.058 nan 8.150 nan 0.000 0.423 93 I N 0.646 121.184 120.570 -0.054 0.000 2.582 93 I HA 0.813 4.983 4.170 0.000 0.000 0.292 93 I C -1.402 174.821 176.117 0.177 0.000 1.066 93 I CA -0.713 60.662 61.300 0.125 0.000 1.053 93 I CB 1.882 39.995 38.000 0.190 0.000 1.241 93 I HN 1.016 nan 8.210 nan 0.000 0.421 94 Y N 5.264 125.619 120.300 0.091 0.000 2.725 94 Y HA 0.843 5.394 4.550 0.000 0.000 0.333 94 Y C -1.471 174.485 175.900 0.094 0.000 1.242 94 Y CA -1.151 56.998 58.100 0.082 0.000 1.059 94 Y CB 0.775 39.247 38.460 0.021 0.000 1.306 94 Y HN 0.596 nan 8.280 nan 0.000 0.454 95 A N 2.133 125.021 122.820 0.113 0.000 2.290 95 A HA 0.530 4.850 4.320 0.000 0.000 0.310 95 A C 1.011 178.562 177.584 -0.056 0.000 1.202 95 A CA -0.431 51.571 52.037 -0.058 0.000 0.837 95 A CB 1.077 20.072 19.000 -0.008 0.000 1.139 95 A HN 0.996 nan 8.150 nan 0.000 0.509 96 R N 1.207 121.499 120.500 -0.348 0.000 2.081 96 R HA -0.177 4.163 4.340 0.000 0.000 0.235 96 R C 1.135 177.379 176.300 -0.093 0.000 1.131 96 R CA 2.350 58.245 56.100 -0.342 0.000 0.960 96 R CB -0.157 29.764 30.300 -0.633 0.000 0.856 96 R HN 0.849 nan 8.270 nan 0.000 0.436 97 E N 0.681 120.831 120.200 -0.084 0.000 2.031 97 E HA -0.180 4.170 4.350 0.000 0.000 0.193 97 E C 0.618 177.210 176.600 -0.013 0.000 0.994 97 E CA 1.781 58.154 56.400 -0.045 0.000 0.800 97 E CB -0.067 29.599 29.700 -0.056 0.000 0.752 97 E HN 0.700 nan 8.360 nan 0.000 0.447 98 N N -1.851 116.852 118.700 0.005 0.000 2.466 98 N HA 0.201 4.941 4.740 0.000 0.000 0.272 98 N C 0.596 176.143 175.510 0.062 0.000 1.455 98 N CA 0.250 53.314 53.050 0.024 0.000 0.875 98 N CB 0.598 39.091 38.487 0.011 0.000 1.372 98 N HN 0.142 nan 8.380 nan 0.000 0.492 99 G N -0.546 108.321 108.800 0.111 0.000 2.291 99 G HA2 -0.303 3.657 3.960 0.000 0.000 0.287 99 G HA3 -0.303 3.657 3.960 0.000 0.000 0.287 99 G C 0.559 175.560 174.900 0.169 0.000 0.998 99 G CA 0.598 45.791 45.100 0.155 0.000 0.728 99 G HN 0.944 nan 8.290 nan 0.000 0.519 100 A N -1.120 121.805 122.820 0.175 0.000 2.425 100 A HA 0.793 5.113 4.320 0.000 0.000 0.242 100 A C 1.277 179.065 177.584 0.340 0.000 1.077 100 A CA 1.385 53.568 52.037 0.245 0.000 0.781 100 A CB 0.664 19.812 19.000 0.246 0.000 1.020 100 A HN 2.250 nan 8.150 nan 0.000 0.494 101 G N -1.231 107.821 108.800 0.420 0.000 2.480 101 G HA2 0.515 4.475 3.960 0.000 0.000 0.109 101 G HA3 0.515 4.475 3.960 0.000 0.000 0.109 101 G C -0.254 174.609 174.900 -0.061 0.000 1.172 101 G CA 0.688 46.013 45.100 0.375 0.000 1.091 101 G HN 2.084 nan 8.290 nan 0.000 0.464 102 T N -0.214 114.076 114.554 -0.440 0.000 3.033 102 T HA 0.508 4.858 4.350 0.000 0.000 0.362 102 T C -1.249 173.019 174.700 -0.720 0.000 1.723 102 T CA -0.348 61.358 62.100 -0.656 0.000 1.110 102 T CB 0.985 69.130 68.868 -1.205 0.000 1.515 102 T HN 0.672 nan 8.240 nan 0.000 0.484 103 M N 3.680 122.973 119.600 -0.513 0.000 2.264 103 M HA 0.483 4.963 4.480 0.000 0.000 0.352 103 M C -0.840 175.188 176.300 -0.453 0.000 1.173 103 M CA -0.584 54.447 55.300 -0.447 0.000 1.075 103 M CB 1.042 33.523 32.600 -0.199 0.000 1.621 103 M HN 0.499 nan 8.290 nan 0.000 0.457 104 F N 1.493 121.426 119.950 -0.030 0.000 2.438 104 F HA 0.198 4.725 4.527 -0.000 0.000 0.356 104 F C 0.988 176.804 175.800 0.028 0.000 1.099 104 F CA -0.482 57.519 58.000 0.002 0.000 1.185 104 F CB 0.201 39.218 39.000 0.027 0.000 1.115 104 F HN 0.526 nan 8.300 nan 0.000 0.526 105 E N 4.664 125.004 120.200 0.234 0.000 2.398 105 E HA 0.165 4.516 4.350 0.000 0.000 0.263 105 E C -2.313 174.384 176.600 0.161 0.000 1.046 105 E CA -1.653 54.836 56.400 0.148 0.000 0.908 105 E CB 0.640 30.409 29.700 0.116 0.000 0.963 105 E HN 0.278 nan 8.360 nan 0.000 0.431 106 P HA 0.091 nan 4.420 nan 0.000 0.271 106 P C -1.258 176.095 177.300 0.088 0.000 1.218 106 P CA 0.371 63.541 63.100 0.117 0.000 0.780 106 P CB 0.578 32.327 31.700 0.081 0.000 0.901 107 E N 0.380 120.629 120.200 0.082 0.000 2.331 107 E HA 0.408 4.758 4.350 0.000 0.000 0.275 107 E C 0.288 176.849 176.600 -0.065 0.000 0.895 107 E CA -0.807 55.576 56.400 -0.027 0.000 0.753 107 E CB 1.949 31.575 29.700 -0.124 0.000 1.216 107 E HN 0.286 nan 8.360 nan 0.000 0.434 108 A N 2.064 124.836 122.820 -0.081 0.000 1.972 108 A HA -0.162 4.158 4.320 0.000 0.000 0.219 108 A C 2.083 179.603 177.584 -0.106 0.000 1.169 108 A CA 2.062 54.061 52.037 -0.064 0.000 0.635 108 A CB -0.567 18.403 19.000 -0.051 0.000 0.810 108 A HN 0.669 nan 8.150 nan 0.000 0.446 109 A N -1.213 121.459 122.820 -0.247 0.000 1.986 109 A HA -0.139 4.182 4.320 0.000 0.000 0.220 109 A C 1.387 178.866 177.584 -0.175 0.000 1.171 109 A CA 1.242 53.095 52.037 -0.307 0.000 0.640 109 A CB -0.730 17.936 19.000 -0.557 0.000 0.811 109 A HN 0.687 nan 8.150 nan 0.000 0.451 110 Y N 0.054 120.359 120.300 0.008 0.000 2.897 110 Y HA 0.356 4.906 4.550 0.000 0.000 0.372 110 Y C 0.090 175.996 175.900 0.011 0.000 1.034 110 Y CA -0.761 57.344 58.100 0.008 0.000 1.627 110 Y CB -0.253 38.213 38.460 0.009 0.000 1.474 110 Y HN 0.329 nan 8.280 nan 0.000 0.517 111 D N 0.000 120.467 120.400 0.112 0.000 6.856 111 D HA 0.000 4.640 4.640 0.000 0.000 0.175 111 D CA 0.000 54.042 54.000 0.070 0.000 0.868 111 D CB 0.000 40.843 40.800 0.072 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683