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 2ip6_1_A DATA FIRST_RESID 7 DATA SEQUENCE EHIKQQALDL FTRLQFLLQK HDTIEPYQYV LDILETGISK TKHNQQTPER DATA SEQUENCE QARVVYNKIA SQALVDKLHF TAEENKVLAA INELAHS 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.590 176.600 -0.017 0.000 1.382 7 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 7 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 8 H N -0.202 118.855 119.070 -0.022 0.000 2.547 8 H HA 0.432 4.988 4.556 -0.000 0.000 0.266 8 H C 1.899 177.204 175.328 -0.039 0.000 0.988 8 H CA 1.615 57.645 56.048 -0.029 0.000 1.147 8 H CB -0.019 29.726 29.762 -0.029 0.000 1.365 8 H HN 0.704 nan 8.280 nan 0.000 0.589 9 I N 0.648 121.197 120.570 -0.035 0.000 2.286 9 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 9 I C 2.375 178.456 176.117 -0.060 0.000 1.115 9 I CA 1.864 63.137 61.300 -0.044 0.000 1.392 9 I CB -0.363 37.620 38.000 -0.030 0.000 1.065 9 I HN 0.476 nan 8.210 nan 0.000 0.418 10 K N -0.234 120.139 120.400 -0.044 0.000 2.002 10 K HA -0.291 4.029 4.320 -0.000 0.000 0.209 10 K C 2.264 178.819 176.600 -0.075 0.000 1.048 10 K CA 1.896 58.155 56.287 -0.046 0.000 0.930 10 K CB -0.270 32.217 32.500 -0.022 0.000 0.714 10 K HN 0.288 nan 8.250 nan 0.000 0.438 11 Q N 0.645 120.406 119.800 -0.065 0.000 2.124 11 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 11 Q C 2.050 177.986 176.000 -0.108 0.000 0.977 11 Q CA 1.569 57.329 55.803 -0.073 0.000 0.850 11 Q CB 0.002 28.709 28.738 -0.052 0.000 0.901 11 Q HN 0.350 nan 8.270 nan 0.000 0.429 12 Q N -0.521 119.213 119.800 -0.110 0.000 2.061 12 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 12 Q C 2.006 177.870 176.000 -0.227 0.000 0.984 12 Q CA 1.636 57.361 55.803 -0.131 0.000 0.846 12 Q CB -0.496 28.181 28.738 -0.102 0.000 0.902 12 Q HN 0.497 nan 8.270 nan 0.000 0.421 13 A N 1.099 123.742 122.820 -0.296 0.000 1.858 13 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 13 A C 2.295 179.348 177.584 -0.886 0.000 1.190 13 A CA 1.140 52.806 52.037 -0.618 0.000 0.617 13 A CB -0.834 17.878 19.000 -0.479 0.000 0.827 13 A HN 0.290 nan 8.150 nan 0.000 0.443 14 L N -0.332 120.634 121.223 -0.428 0.000 2.042 14 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 14 L C 2.132 178.916 176.870 -0.144 0.000 1.076 14 L CA 1.618 56.340 54.840 -0.197 0.000 0.749 14 L CB -0.749 41.278 42.059 -0.054 0.000 0.893 14 L HN 0.343 nan 8.230 nan 0.000 0.432 15 D N -0.006 120.302 120.400 -0.153 0.000 2.144 15 D HA -0.146 4.493 4.640 -0.000 0.000 0.199 15 D C 2.394 178.647 176.300 -0.078 0.000 0.984 15 D CA 1.136 55.083 54.000 -0.089 0.000 0.834 15 D CB -0.125 40.625 40.800 -0.084 0.000 0.955 15 D HN 0.297 nan 8.370 nan 0.000 0.465 16 L N -0.125 120.998 121.223 -0.166 0.000 2.056 16 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 16 L C 2.352 179.266 176.870 0.073 0.000 1.078 16 L CA 0.667 55.454 54.840 -0.088 0.000 0.749 16 L CB -0.305 41.659 42.059 -0.158 0.000 0.901 16 L HN -0.049 nan 8.230 nan 0.000 0.433 17 F N 0.337 120.302 119.950 0.024 0.000 2.102 17 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 17 F C 2.966 178.788 175.800 0.036 0.000 1.105 17 F CA 1.604 59.621 58.000 0.029 0.000 1.239 17 F CB -1.799 37.217 39.000 0.026 0.000 0.991 17 F HN 0.206 nan 8.300 nan 0.000 0.474 18 T N -1.523 113.160 114.554 0.215 0.000 2.867 18 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 18 T C 2.062 176.847 174.700 0.141 0.000 1.057 18 T CA 1.177 63.364 62.100 0.144 0.000 1.136 18 T CB -0.344 68.574 68.868 0.083 0.000 0.874 18 T HN 0.055 nan 8.240 nan 0.000 0.466 19 R N 0.933 121.501 120.500 0.114 0.000 2.073 19 R HA 0.101 4.441 4.340 -0.000 0.000 0.234 19 R C 2.264 178.669 176.300 0.175 0.000 1.134 19 R CA 1.182 57.359 56.100 0.129 0.000 0.952 19 R CB -1.266 29.077 30.300 0.073 0.000 0.850 19 R HN 0.422 nan 8.270 nan 0.000 0.433 20 L N 0.881 122.186 121.223 0.137 0.000 2.046 20 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 20 L C 2.057 178.983 176.870 0.093 0.000 1.077 20 L CA 1.834 56.731 54.840 0.096 0.000 0.747 20 L CB -0.634 41.474 42.059 0.081 0.000 0.896 20 L HN 0.338 nan 8.230 nan 0.000 0.432 21 Q N -1.636 118.240 119.800 0.127 0.000 2.096 21 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 21 Q C 2.176 178.245 176.000 0.115 0.000 0.982 21 Q CA 2.114 57.984 55.803 0.112 0.000 0.850 21 Q CB -0.377 28.434 28.738 0.122 0.000 0.901 21 Q HN 0.563 nan 8.270 nan 0.000 0.422 22 F N 1.076 121.036 119.950 0.017 0.000 2.102 22 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 22 F C 1.758 177.545 175.800 -0.020 0.000 1.105 22 F CA 1.297 59.298 58.000 0.001 0.000 1.239 22 F CB -0.287 38.712 39.000 -0.001 0.000 0.991 22 F HN -0.039 nan 8.300 nan 0.000 0.474 23 L N 0.008 121.143 121.223 -0.147 0.000 2.046 23 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 23 L C 2.434 179.135 176.870 -0.282 0.000 1.077 23 L CA 1.197 55.873 54.840 -0.273 0.000 0.747 23 L CB -0.849 41.175 42.059 -0.059 0.000 0.896 23 L HN 0.220 nan 8.230 nan 0.000 0.432 24 L N -0.620 120.518 121.223 -0.141 0.000 2.456 24 L HA -0.179 4.161 4.340 -0.000 0.000 0.224 24 L C 1.960 178.732 176.870 -0.164 0.000 1.148 24 L CA 0.776 55.545 54.840 -0.118 0.000 0.825 24 L CB -0.341 41.709 42.059 -0.014 0.000 0.937 24 L HN 0.392 nan 8.230 nan 0.000 0.450 25 Q N -0.423 119.255 119.800 -0.204 0.000 2.320 25 Q HA 0.002 4.342 4.340 -0.000 0.000 0.201 25 Q C 1.141 176.999 176.000 -0.237 0.000 0.910 25 Q CA 0.116 55.822 55.803 -0.161 0.000 0.946 25 Q CB 0.359 29.024 28.738 -0.122 0.000 1.062 25 Q HN 0.397 nan 8.270 nan 0.000 0.503 26 K N -0.160 120.011 120.400 -0.381 0.000 2.387 26 K HA 0.097 4.417 4.320 -0.000 0.000 0.198 26 K C 0.138 176.510 176.600 -0.380 0.000 1.022 26 K CA 0.007 56.055 56.287 -0.398 0.000 1.128 26 K CB 0.449 32.663 32.500 -0.477 0.000 0.853 26 K HN 0.218 nan 8.250 nan 0.000 0.523 27 H N 0.579 119.541 119.070 -0.179 0.000 2.505 27 H HA 0.044 4.600 4.556 -0.000 0.000 0.358 27 H C 0.548 175.873 175.328 -0.005 0.000 1.304 27 H CA -0.148 55.850 56.048 -0.082 0.000 1.393 27 H CB 1.041 30.749 29.762 -0.089 0.000 1.591 27 H HN -0.021 nan 8.280 nan 0.000 0.595 28 D N 0.291 120.797 120.400 0.178 0.000 2.264 28 D HA -0.058 4.581 4.640 -0.000 0.000 0.208 28 D C 0.893 177.262 176.300 0.114 0.000 0.966 28 D CA 1.093 55.159 54.000 0.109 0.000 0.864 28 D CB 0.224 41.079 40.800 0.091 0.000 0.933 28 D HN 0.571 nan 8.370 nan 0.000 0.499 29 T N -3.169 111.490 114.554 0.174 0.000 2.865 29 T HA 0.530 4.880 4.350 -0.000 0.000 0.294 29 T C 0.578 175.418 174.700 0.232 0.000 1.119 29 T CA -0.840 61.349 62.100 0.149 0.000 1.007 29 T CB 1.787 70.717 68.868 0.103 0.000 1.225 29 T HN -0.070 nan 8.240 nan 0.000 0.515 30 I N -0.621 120.059 120.570 0.185 0.000 4.471 30 I HA 0.271 4.441 4.170 -0.000 0.000 0.326 30 I C 2.171 178.403 176.117 0.191 0.000 1.300 30 I CA 0.032 61.478 61.300 0.243 0.000 1.237 30 I CB 0.147 38.235 38.000 0.147 0.000 1.195 30 I HN 0.970 nan 8.210 nan 0.000 0.427 31 E N 2.596 122.852 120.200 0.093 0.000 2.086 31 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 31 E C -0.761 175.822 176.600 -0.029 0.000 1.012 31 E CA 1.939 58.360 56.400 0.034 0.000 0.812 31 E CB -0.772 28.933 29.700 0.009 0.000 0.743 31 E HN 0.384 nan 8.360 nan 0.000 0.453 32 P HA -0.147 nan 4.420 nan 0.000 0.225 32 P C 0.292 177.305 177.300 -0.479 0.000 1.148 32 P CA 1.214 64.092 63.100 -0.370 0.000 0.779 32 P CB -0.144 31.218 31.700 -0.563 0.000 0.780 33 Y N -0.937 119.359 120.300 -0.006 0.000 2.449 33 Y HA 0.167 4.717 4.550 -0.000 0.000 0.254 33 Y C 2.668 178.615 175.900 0.079 0.000 1.140 33 Y CA -0.081 58.042 58.100 0.039 0.000 1.272 33 Y CB -0.549 37.942 38.460 0.052 0.000 1.114 33 Y HN -0.109 nan 8.280 nan 0.000 0.525 34 Q N -0.036 119.866 119.800 0.170 0.000 2.135 34 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 34 Q C 1.928 178.014 176.000 0.143 0.000 0.981 34 Q CA 1.877 57.761 55.803 0.135 0.000 0.856 34 Q CB -0.635 28.154 28.738 0.085 0.000 0.902 34 Q HN 0.570 nan 8.270 nan 0.000 0.425 35 Y N -0.564 119.747 120.300 0.018 0.000 2.145 35 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 35 Y C 2.005 177.918 175.900 0.021 0.000 1.145 35 Y CA 1.560 59.664 58.100 0.006 0.000 1.148 35 Y CB -0.358 38.092 38.460 -0.018 0.000 0.981 35 Y HN -0.006 nan 8.280 nan 0.000 0.507 36 V N 0.238 120.353 119.914 0.334 0.000 2.407 36 V HA -0.319 3.800 4.120 -0.000 0.000 0.248 36 V C 2.437 178.621 176.094 0.151 0.000 1.055 36 V CA 1.926 64.374 62.300 0.246 0.000 1.049 36 V CB -0.737 31.245 31.823 0.266 0.000 0.662 36 V HN 0.414 nan 8.190 nan 0.000 0.455 37 L N -0.405 120.904 121.223 0.144 0.000 2.093 37 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 37 L C 2.328 179.216 176.870 0.030 0.000 1.085 37 L CA 1.388 56.281 54.840 0.087 0.000 0.755 37 L CB -0.676 41.440 42.059 0.096 0.000 0.904 37 L HN 0.323 nan 8.230 nan 0.000 0.435 38 D N 0.344 120.746 120.400 0.003 0.000 2.117 38 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 38 D C 2.270 178.524 176.300 -0.077 0.000 0.987 38 D CA 1.245 55.204 54.000 -0.069 0.000 0.829 38 D CB -0.108 40.585 40.800 -0.179 0.000 0.961 38 D HN 0.278 nan 8.370 nan 0.000 0.460 39 I N 0.412 120.955 120.570 -0.045 0.000 2.208 39 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 39 I C 2.337 178.381 176.117 -0.121 0.000 1.097 39 I CA 0.776 62.047 61.300 -0.048 0.000 1.363 39 I CB -0.136 37.886 38.000 0.037 0.000 1.051 39 I HN -0.004 nan 8.210 nan 0.000 0.413 40 L N 0.033 121.193 121.223 -0.105 0.000 2.093 40 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 40 L C 2.567 179.356 176.870 -0.136 0.000 1.085 40 L CA 1.089 55.823 54.840 -0.176 0.000 0.755 40 L CB -0.434 41.591 42.059 -0.056 0.000 0.904 40 L HN 0.175 nan 8.230 nan 0.000 0.435 41 E N -0.151 120.012 120.200 -0.061 0.000 2.110 41 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 41 E C 2.053 178.626 176.600 -0.044 0.000 0.988 41 E CA 1.734 58.115 56.400 -0.031 0.000 0.804 41 E CB -0.094 29.597 29.700 -0.015 0.000 0.745 41 E HN 0.260 nan 8.360 nan 0.000 0.458 42 T N -0.855 113.657 114.554 -0.070 0.000 2.777 42 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 42 T C 1.696 176.352 174.700 -0.074 0.000 1.040 42 T CA 1.174 63.240 62.100 -0.056 0.000 1.141 42 T CB -0.607 68.223 68.868 -0.064 0.000 0.868 42 T HN 0.394 nan 8.240 nan 0.000 0.444 43 G N 1.245 109.936 108.800 -0.181 0.000 2.418 43 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 43 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 43 G C 1.524 176.373 174.900 -0.085 0.000 1.158 43 G CA 0.452 45.388 45.100 -0.273 0.000 0.771 43 G HN 0.479 nan 8.290 nan 0.000 0.545 44 I N 0.616 121.163 120.570 -0.040 0.000 2.226 44 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 44 I C 3.014 179.165 176.117 0.056 0.000 1.100 44 I CA 1.302 62.679 61.300 0.128 0.000 1.374 44 I CB -0.229 37.836 38.000 0.110 0.000 1.057 44 I HN 0.267 nan 8.210 nan 0.000 0.413 45 S N 0.759 116.471 115.700 0.021 0.000 2.356 45 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 45 S C 2.046 176.688 174.600 0.070 0.000 1.032 45 S CA 1.525 59.735 58.200 0.017 0.000 1.005 45 S CB -0.090 63.153 63.200 0.073 0.000 0.867 45 S HN 0.303 nan 8.310 nan 0.000 0.449 46 K N -0.075 120.379 120.400 0.090 0.000 2.057 46 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 46 K C 2.261 178.926 176.600 0.110 0.000 1.049 46 K CA 1.814 58.168 56.287 0.112 0.000 0.931 46 K CB -0.441 32.101 32.500 0.071 0.000 0.714 46 K HN 0.360 nan 8.250 nan 0.000 0.440 47 T N 1.122 115.741 114.554 0.109 0.000 2.777 47 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 47 T C 1.630 176.359 174.700 0.049 0.000 1.040 47 T CA 1.104 63.272 62.100 0.113 0.000 1.141 47 T CB -0.028 68.960 68.868 0.200 0.000 0.868 47 T HN 0.198 nan 8.240 nan 0.000 0.444 48 K N 0.360 120.752 120.400 -0.013 0.000 2.103 48 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 48 K C 1.739 178.259 176.600 -0.133 0.000 1.048 48 K CA 1.038 57.256 56.287 -0.114 0.000 0.930 48 K CB -0.134 32.229 32.500 -0.228 0.000 0.716 48 K HN 0.409 nan 8.250 nan 0.000 0.444 49 H N 0.695 119.784 119.070 0.033 0.000 2.536 49 H HA 0.104 4.660 4.556 -0.000 0.000 0.276 49 H C -0.319 175.023 175.328 0.023 0.000 1.019 49 H CA 0.179 56.241 56.048 0.023 0.000 1.159 49 H CB -0.518 29.256 29.762 0.019 0.000 1.373 49 H HN 0.287 nan 8.280 nan 0.000 0.584 50 N N 1.539 120.305 118.700 0.111 0.000 2.727 50 N HA -0.178 4.561 4.740 -0.000 0.000 0.249 50 N C -0.704 174.851 175.510 0.074 0.000 1.048 50 N CA 0.010 53.107 53.050 0.077 0.000 0.714 50 N CB -0.368 38.156 38.487 0.061 0.000 0.959 50 N HN 0.294 nan 8.380 nan 0.000 0.544 51 Q N 1.050 120.901 119.800 0.085 0.000 2.261 51 Q HA 0.292 4.632 4.340 -0.000 0.000 0.252 51 Q C 1.077 177.110 176.000 0.054 0.000 0.915 51 Q CA -0.005 55.837 55.803 0.065 0.000 0.915 51 Q CB 1.504 30.283 28.738 0.069 0.000 1.204 51 Q HN 0.339 nan 8.270 nan 0.000 0.421 52 Q N -0.176 119.648 119.800 0.040 0.000 1.918 52 Q HA -0.270 4.070 4.340 -0.000 0.000 0.390 52 Q C -0.242 175.780 176.000 0.036 0.000 0.761 52 Q CA 2.295 58.119 55.803 0.035 0.000 0.885 52 Q CB -1.441 27.319 28.738 0.037 0.000 3.219 52 Q HN 0.843 nan 8.270 nan 0.000 0.778 53 T N -3.674 110.904 114.554 0.041 0.000 2.896 53 T HA 0.589 4.938 4.350 -0.000 0.000 0.297 53 T C -2.574 172.160 174.700 0.056 0.000 1.108 53 T CA -1.381 60.742 62.100 0.038 0.000 1.004 53 T CB 2.140 71.023 68.868 0.025 0.000 1.159 53 T HN 0.133 nan 8.240 nan 0.000 0.499 54 P HA -0.014 nan 4.420 nan 0.000 0.217 54 P C 1.097 178.443 177.300 0.077 0.000 1.150 54 P CA 1.017 64.156 63.100 0.064 0.000 0.832 54 P CB 0.102 31.810 31.700 0.013 0.000 0.787 55 E N -0.753 119.474 120.200 0.045 0.000 2.077 55 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 55 E C 2.127 178.763 176.600 0.061 0.000 0.989 55 E CA 1.034 57.460 56.400 0.043 0.000 0.800 55 E CB -0.490 29.219 29.700 0.015 0.000 0.746 55 E HN 0.024 nan 8.360 nan 0.000 0.452 56 R N 0.829 121.361 120.500 0.054 0.000 2.075 56 R HA -0.099 4.240 4.340 -0.000 0.000 0.232 56 R C 1.927 178.279 176.300 0.087 0.000 1.126 56 R CA 1.478 57.609 56.100 0.053 0.000 0.963 56 R CB -0.280 30.043 30.300 0.039 0.000 0.858 56 R HN 0.096 nan 8.270 nan 0.000 0.435 57 Q N 0.001 119.874 119.800 0.122 0.000 2.167 57 Q HA 0.020 4.360 4.340 -0.000 0.000 0.202 57 Q C 2.032 178.172 176.000 0.234 0.000 0.970 57 Q CA 1.666 57.562 55.803 0.155 0.000 0.855 57 Q CB -0.426 28.435 28.738 0.204 0.000 0.911 57 Q HN 0.472 nan 8.270 nan 0.000 0.438 58 A N 1.222 124.236 122.820 0.324 0.000 1.930 58 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 58 A C 2.199 179.940 177.584 0.262 0.000 1.175 58 A CA 1.459 53.739 52.037 0.405 0.000 0.627 58 A CB -0.476 18.685 19.000 0.268 0.000 0.815 58 A HN 0.286 nan 8.150 nan 0.000 0.443 59 R N -0.249 120.353 120.500 0.171 0.000 2.073 59 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 59 R C 1.896 178.295 176.300 0.164 0.000 1.134 59 R CA 1.917 58.106 56.100 0.149 0.000 0.952 59 R CB -0.475 29.862 30.300 0.062 0.000 0.850 59 R HN 0.269 nan 8.270 nan 0.000 0.433 60 V N 0.478 120.458 119.914 0.111 0.000 2.343 60 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 60 V C 2.431 178.561 176.094 0.060 0.000 1.051 60 V CA 1.670 64.015 62.300 0.074 0.000 1.036 60 V CB -0.266 31.582 31.823 0.042 0.000 0.654 60 V HN 0.217 nan 8.190 nan 0.000 0.451 61 V N -0.978 118.958 119.914 0.037 0.000 2.295 61 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 61 V C 2.187 178.315 176.094 0.057 0.000 1.049 61 V CA 2.602 64.882 62.300 -0.034 0.000 1.024 61 V CB -0.731 30.959 31.823 -0.221 0.000 0.648 61 V HN 0.661 nan 8.190 nan 0.000 0.447 62 Y N 1.453 121.784 120.300 0.051 0.000 2.097 62 Y HA -0.269 4.280 4.550 -0.000 0.000 0.282 62 Y C 2.404 178.337 175.900 0.055 0.000 1.152 62 Y CA 2.313 60.450 58.100 0.063 0.000 1.136 62 Y CB -0.562 37.955 38.460 0.094 0.000 0.975 62 Y HN 0.350 nan 8.280 nan 0.000 0.498 63 N N -0.260 118.522 118.700 0.137 0.000 2.120 63 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 63 N C 1.725 177.214 175.510 -0.036 0.000 1.024 63 N CA 1.352 54.432 53.050 0.049 0.000 0.852 63 N CB -0.161 38.395 38.487 0.116 0.000 1.003 63 N HN 0.368 nan 8.380 nan 0.000 0.424 64 K N 0.729 121.125 120.400 -0.006 0.000 2.097 64 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 64 K C 1.937 178.520 176.600 -0.028 0.000 1.050 64 K CA 0.809 57.099 56.287 0.005 0.000 0.938 64 K CB 0.010 32.542 32.500 0.053 0.000 0.718 64 K HN 0.212 nan 8.250 nan 0.000 0.442 65 I N 0.728 121.259 120.570 -0.065 0.000 2.286 65 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 65 I C 2.466 178.534 176.117 -0.082 0.000 1.104 65 I CA 0.819 62.087 61.300 -0.053 0.000 1.397 65 I CB -0.344 37.603 38.000 -0.088 0.000 1.072 65 I HN 0.120 nan 8.210 nan 0.000 0.417 66 A N -0.068 122.612 122.820 -0.233 0.000 1.908 66 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 66 A C 2.499 180.022 177.584 -0.101 0.000 1.181 66 A CA 2.315 54.233 52.037 -0.198 0.000 0.627 66 A CB -0.777 18.021 19.000 -0.335 0.000 0.818 66 A HN 0.402 nan 8.150 nan 0.000 0.445 67 S N -1.349 114.290 115.700 -0.101 0.000 2.355 67 S HA -0.211 4.259 4.470 -0.000 0.000 0.222 67 S C 2.230 176.747 174.600 -0.139 0.000 1.031 67 S CA 1.794 59.938 58.200 -0.094 0.000 0.993 67 S CB -0.324 62.831 63.200 -0.074 0.000 0.859 67 S HN 0.540 nan 8.310 nan 0.000 0.453 68 Q N 1.025 120.723 119.800 -0.170 0.000 2.170 68 Q HA 0.169 4.508 4.340 -0.000 0.000 0.203 68 Q C 2.036 177.910 176.000 -0.209 0.000 0.976 68 Q CA 1.612 57.251 55.803 -0.272 0.000 0.858 68 Q CB -0.800 27.740 28.738 -0.330 0.000 0.907 68 Q HN 0.613 nan 8.270 nan 0.000 0.433 69 A N -0.281 122.467 122.820 -0.120 0.000 2.019 69 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 69 A C 1.955 179.408 177.584 -0.219 0.000 1.164 69 A CA 1.211 53.142 52.037 -0.176 0.000 0.644 69 A CB -0.549 18.421 19.000 -0.049 0.000 0.805 69 A HN 0.432 nan 8.150 nan 0.000 0.449 70 L N -0.981 120.145 121.223 -0.161 0.000 2.068 70 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 70 L C 2.510 179.281 176.870 -0.165 0.000 1.076 70 L CA 0.898 55.651 54.840 -0.145 0.000 0.753 70 L CB -0.659 41.340 42.059 -0.101 0.000 0.910 70 L HN 0.217 nan 8.230 nan 0.000 0.439 71 V N -0.305 119.501 119.914 -0.180 0.000 2.343 71 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 71 V C 1.363 177.334 176.094 -0.205 0.000 1.051 71 V CA 1.819 64.006 62.300 -0.188 0.000 1.036 71 V CB -0.428 31.256 31.823 -0.232 0.000 0.654 71 V HN 0.428 nan 8.190 nan 0.000 0.451 72 D N -0.806 119.443 120.400 -0.251 0.000 2.342 72 D HA 0.125 4.764 4.640 -0.000 0.000 0.221 72 D C 0.831 176.944 176.300 -0.313 0.000 1.101 72 D CA -0.073 53.767 54.000 -0.266 0.000 0.837 72 D CB 0.042 40.668 40.800 -0.290 0.000 0.938 72 D HN 0.272 nan 8.370 nan 0.000 0.508 73 K N 0.873 121.087 120.400 -0.311 0.000 3.451 73 K HA -0.181 4.138 4.320 -0.000 0.000 0.273 73 K C -0.892 175.326 176.600 -0.637 0.000 0.944 73 K CA 0.246 56.301 56.287 -0.387 0.000 0.734 73 K CB -1.619 30.723 32.500 -0.263 0.000 1.437 73 K HN 0.257 nan 8.250 nan 0.000 0.454 74 L N 2.454 123.266 121.223 -0.685 0.000 2.334 74 L HA 0.343 4.683 4.340 -0.000 0.000 0.277 74 L C 0.562 176.817 176.870 -1.025 0.000 1.075 74 L CA -0.821 53.505 54.840 -0.857 0.000 0.804 74 L CB 1.097 42.644 42.059 -0.854 0.000 1.174 74 L HN 0.295 nan 8.230 nan 0.000 0.438 75 H N 3.443 122.224 119.070 -0.482 0.000 2.718 75 H HA 0.319 4.874 4.556 -0.000 0.000 0.295 75 H C -0.670 174.552 175.328 -0.175 0.000 1.051 75 H CA -0.567 55.306 56.048 -0.290 0.000 1.260 75 H CB 0.625 30.316 29.762 -0.118 0.000 1.403 75 H HN 0.258 nan 8.280 nan 0.000 0.488 76 F N 1.522 121.582 119.950 0.183 0.000 2.382 76 F HA 0.146 4.673 4.527 -0.000 0.000 0.331 76 F C 1.715 177.614 175.800 0.164 0.000 1.121 76 F CA -0.650 57.459 58.000 0.182 0.000 1.183 76 F CB 0.715 39.792 39.000 0.128 0.000 1.207 76 F HN 0.297 nan 8.300 nan 0.000 0.555 77 T N -1.190 113.587 114.554 0.371 0.000 2.788 77 T HA 0.495 4.845 4.350 -0.000 0.000 0.280 77 T C 1.166 175.962 174.700 0.160 0.000 0.984 77 T CA -0.293 61.929 62.100 0.204 0.000 0.972 77 T CB 1.110 70.049 68.868 0.118 0.000 1.039 77 T HN 0.664 nan 8.240 nan 0.000 0.530 78 A N -0.074 122.809 122.820 0.104 0.000 1.908 78 A HA -0.086 4.233 4.320 -0.000 0.000 0.218 78 A C 2.308 179.932 177.584 0.068 0.000 1.181 78 A CA 1.998 54.084 52.037 0.082 0.000 0.627 78 A CB -1.215 17.820 19.000 0.057 0.000 0.818 78 A HN 1.040 nan 8.150 nan 0.000 0.445 79 E N -0.264 119.969 120.200 0.056 0.000 2.077 79 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 79 E C 1.918 178.542 176.600 0.039 0.000 0.989 79 E CA 1.394 57.819 56.400 0.042 0.000 0.800 79 E CB -0.116 29.604 29.700 0.032 0.000 0.746 79 E HN 0.749 nan 8.360 nan 0.000 0.452 80 E N 0.101 120.329 120.200 0.047 0.000 2.072 80 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 80 E C 1.913 178.491 176.600 -0.036 0.000 0.985 80 E CA 1.295 57.694 56.400 -0.002 0.000 0.801 80 E CB -0.112 29.613 29.700 0.041 0.000 0.750 80 E HN 0.311 nan 8.360 nan 0.000 0.452 81 N N 0.526 119.252 118.700 0.045 0.000 2.223 81 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 81 N C 1.750 177.291 175.510 0.051 0.000 1.016 81 N CA 0.889 53.975 53.050 0.061 0.000 0.863 81 N CB 0.033 38.595 38.487 0.125 0.000 0.983 81 N HN 0.004 nan 8.380 nan 0.000 0.429 82 K N 0.829 121.255 120.400 0.043 0.000 2.026 82 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 82 K C 1.672 178.289 176.600 0.028 0.000 1.048 82 K CA 0.973 57.280 56.287 0.034 0.000 0.929 82 K CB 0.024 32.542 32.500 0.030 0.000 0.713 82 K HN -0.043 nan 8.250 nan 0.000 0.439 83 V N 1.586 121.515 119.914 0.025 0.000 2.358 83 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 83 V C 2.295 178.420 176.094 0.052 0.000 1.047 83 V CA 1.469 63.787 62.300 0.030 0.000 1.035 83 V CB -0.348 31.494 31.823 0.032 0.000 0.658 83 V HN 0.316 nan 8.190 nan 0.000 0.452 84 L N 0.145 121.396 121.223 0.047 0.000 2.046 84 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 84 L C 2.694 179.681 176.870 0.195 0.000 1.077 84 L CA 1.623 56.547 54.840 0.140 0.000 0.747 84 L CB -0.691 41.406 42.059 0.063 0.000 0.896 84 L HN 0.364 nan 8.230 nan 0.000 0.432 85 A N -0.275 122.607 122.820 0.102 0.000 1.930 85 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 85 A C 2.495 180.053 177.584 -0.043 0.000 1.175 85 A CA 1.583 53.629 52.037 0.014 0.000 0.627 85 A CB -0.633 18.376 19.000 0.014 0.000 0.815 85 A HN 0.408 nan 8.150 nan 0.000 0.443 86 A N -0.090 122.727 122.820 -0.006 0.000 1.930 86 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 86 A C 2.085 179.660 177.584 -0.015 0.000 1.175 86 A CA 1.428 53.454 52.037 -0.019 0.000 0.627 86 A CB -0.540 18.455 19.000 -0.009 0.000 0.815 86 A HN 0.498 nan 8.150 nan 0.000 0.443 87 I N -0.373 120.217 120.570 0.034 0.000 2.252 87 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 87 I C 2.456 178.584 176.117 0.019 0.000 1.102 87 I CA 1.511 62.863 61.300 0.087 0.000 1.385 87 I CB -0.439 37.712 38.000 0.253 0.000 1.064 87 I HN 0.519 nan 8.210 nan 0.000 0.414 88 N N 0.603 119.203 118.700 -0.166 0.000 2.120 88 N HA -0.264 4.476 4.740 -0.000 0.000 0.188 88 N C 1.967 177.389 175.510 -0.146 0.000 1.024 88 N CA 1.202 53.998 53.050 -0.424 0.000 0.852 88 N CB 0.080 37.975 38.487 -0.987 0.000 1.003 88 N HN 0.350 nan 8.380 nan 0.000 0.424 89 E N 0.918 121.028 120.200 -0.149 0.000 2.051 89 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 89 E C 2.252 178.857 176.600 0.009 0.000 0.991 89 E CA 0.692 57.034 56.400 -0.097 0.000 0.799 89 E CB -0.124 29.524 29.700 -0.086 0.000 0.748 89 E HN 0.382 nan 8.360 nan 0.000 0.449 90 L N 0.444 121.668 121.223 0.002 0.000 2.079 90 L HA -0.160 4.179 4.340 -0.000 0.000 0.210 90 L C 2.293 179.191 176.870 0.046 0.000 1.081 90 L CA 1.594 56.441 54.840 0.010 0.000 0.752 90 L CB -0.283 41.764 42.059 -0.019 0.000 0.896 90 L HN 0.200 nan 8.230 nan 0.000 0.433 91 A N -1.774 121.097 122.820 0.084 0.000 2.216 91 A HA -0.184 4.135 4.320 -0.000 0.000 0.214 91 A C 1.376 178.967 177.584 0.011 0.000 1.160 91 A CA 1.324 53.404 52.037 0.072 0.000 0.725 91 A CB -0.753 18.303 19.000 0.093 0.000 0.784 91 A HN 0.691 nan 8.150 nan 0.000 0.472 92 H N -1.791 117.255 119.070 -0.040 0.000 2.827 92 H HA 0.558 5.114 4.556 -0.000 0.000 0.269 92 H C 0.888 176.201 175.328 -0.025 0.000 1.031 92 H CA 0.655 56.682 56.048 -0.034 0.000 1.202 92 H CB 0.589 30.321 29.762 -0.050 0.000 1.511 92 H HN 0.607 nan 8.280 nan 0.000 0.517 93 S N 0.000 115.746 115.700 0.077 0.000 2.498 93 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 93 S CA 0.000 58.221 58.200 0.035 0.000 1.107 93 S CB 0.000 63.222 63.200 0.036 0.000 0.593 93 S HN 0.000 nan 8.310 nan 0.000 0.517