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 3eqy_1_B DATA FIRST_RESID 25 DATA SEQUENCE NQVRPKLPLL KILHAAGAQG EMFTVKEVMH YLGQYIMVKQ LYDAAAQHMV DATA SEQUENCE YCGGDLLGEL LGRQSFSVKD PSPLYDMLRK NLVT 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.524 175.510 0.023 0.000 1.280 25 N CA 0.000 53.057 53.050 0.012 0.000 0.885 25 N CB 0.000 38.493 38.487 0.009 0.000 1.341 26 Q N 0.705 120.515 119.800 0.017 0.000 2.257 26 Q HA 0.672 5.011 4.340 -0.003 0.000 0.262 26 Q C -0.127 175.894 176.000 0.034 0.000 0.997 26 Q CA -1.045 54.775 55.803 0.029 0.000 0.873 26 Q CB 2.525 31.260 28.738 -0.005 0.000 1.312 26 Q HN 0.482 nan 8.270 nan 0.000 0.450 27 V N -1.331 118.622 119.914 0.065 0.000 3.019 27 V HA 0.678 4.796 4.120 -0.003 0.000 0.317 27 V C -0.802 175.344 176.094 0.085 0.000 1.094 27 V CA -1.143 61.196 62.300 0.065 0.000 1.000 27 V CB 1.931 33.796 31.823 0.070 0.000 1.060 27 V HN 0.774 nan 8.190 nan 0.000 0.443 28 R N 2.453 122.992 120.500 0.064 0.000 2.337 28 R HA 0.560 4.899 4.340 -0.003 0.000 0.319 28 R C -2.852 173.491 176.300 0.073 0.000 0.954 28 R CA -1.916 54.226 56.100 0.070 0.000 0.840 28 R CB 1.822 32.140 30.300 0.031 0.000 1.164 28 R HN 0.597 nan 8.270 nan 0.000 0.472 29 P HA 0.026 nan 4.420 nan 0.000 0.271 29 P C -0.859 176.449 177.300 0.013 0.000 1.216 29 P CA -0.033 63.092 63.100 0.041 0.000 0.771 29 P CB 0.684 32.395 31.700 0.017 0.000 0.864 30 K N 2.161 122.556 120.400 -0.008 0.000 2.219 30 K HA 0.137 4.455 4.320 -0.003 0.000 0.258 30 K C 1.535 178.117 176.600 -0.029 0.000 1.008 30 K CA -0.412 55.867 56.287 -0.013 0.000 0.928 30 K CB 0.247 32.738 32.500 -0.015 0.000 0.983 30 K HN 0.390 nan 8.250 nan 0.000 0.484 31 L N 1.602 122.814 121.223 -0.018 0.000 2.051 31 L HA -0.212 4.126 4.340 -0.003 0.000 0.214 31 L C -0.784 176.062 176.870 -0.040 0.000 1.076 31 L CA 1.647 56.475 54.840 -0.020 0.000 0.758 31 L CB -1.334 40.724 42.059 -0.002 0.000 0.890 31 L HN 0.556 nan 8.230 nan 0.000 0.433 32 P HA -0.155 nan 4.420 nan 0.000 0.217 32 P C 1.724 178.968 177.300 -0.094 0.000 1.151 32 P CA 0.977 64.044 63.100 -0.054 0.000 0.828 32 P CB 0.088 31.761 31.700 -0.045 0.000 0.788 33 L N -0.914 120.246 121.223 -0.104 0.000 2.131 33 L HA -0.006 4.333 4.340 -0.003 0.000 0.206 33 L C 2.091 178.846 176.870 -0.191 0.000 1.087 33 L CA 1.416 56.167 54.840 -0.148 0.000 0.767 33 L CB -1.504 40.483 42.059 -0.120 0.000 0.917 33 L HN -0.169 nan 8.230 nan 0.000 0.441 34 L N -0.021 121.097 121.223 -0.176 0.000 2.079 34 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 34 L C 2.516 179.171 176.870 -0.359 0.000 1.081 34 L CA 2.043 56.706 54.840 -0.295 0.000 0.752 34 L CB -0.744 41.190 42.059 -0.208 0.000 0.896 34 L HN 0.306 nan 8.230 nan 0.000 0.433 35 K N -0.077 120.225 120.400 -0.163 0.000 2.057 35 K HA -0.127 4.192 4.320 -0.003 0.000 0.207 35 K C 1.926 178.488 176.600 -0.064 0.000 1.049 35 K CA 1.861 58.117 56.287 -0.050 0.000 0.931 35 K CB -0.415 32.081 32.500 -0.007 0.000 0.714 35 K HN 0.466 nan 8.250 nan 0.000 0.440 36 I N 0.366 120.834 120.570 -0.170 0.000 2.179 36 I HA -0.288 3.880 4.170 -0.003 0.000 0.242 36 I C 1.986 177.990 176.117 -0.188 0.000 1.088 36 I CA 1.151 62.273 61.300 -0.296 0.000 1.357 36 I CB -0.218 37.466 38.000 -0.526 0.000 1.051 36 I HN 0.122 nan 8.210 nan 0.000 0.409 37 L N -0.501 120.576 121.223 -0.243 0.000 2.093 37 L HA -0.227 4.111 4.340 -0.003 0.000 0.208 37 L C 2.506 179.279 176.870 -0.161 0.000 1.085 37 L CA 1.538 56.228 54.840 -0.250 0.000 0.755 37 L CB -1.071 40.695 42.059 -0.489 0.000 0.904 37 L HN 0.340 nan 8.230 nan 0.000 0.435 38 H N -0.289 118.706 119.070 -0.125 0.000 2.387 38 H HA -0.116 4.438 4.556 -0.003 0.000 0.299 38 H C 2.339 177.663 175.328 -0.007 0.000 1.090 38 H CA 0.712 56.718 56.048 -0.071 0.000 1.332 38 H CB 0.110 29.859 29.762 -0.022 0.000 1.386 38 H HN 0.395 nan 8.280 nan 0.000 0.516 39 A N 0.863 123.787 122.820 0.173 0.000 2.070 39 A HA -0.014 4.305 4.320 -0.003 0.000 0.220 39 A C 2.225 179.924 177.584 0.190 0.000 1.159 39 A CA 1.252 53.405 52.037 0.193 0.000 0.656 39 A CB -0.375 18.802 19.000 0.295 0.000 0.800 39 A HN 0.444 nan 8.150 nan 0.000 0.453 40 A N -2.004 120.938 122.820 0.203 0.000 2.379 40 A HA 0.461 4.779 4.320 -0.003 0.000 0.236 40 A C 1.552 179.247 177.584 0.184 0.000 1.272 40 A CA 0.987 53.146 52.037 0.202 0.000 0.886 40 A CB -0.758 18.401 19.000 0.264 0.000 0.962 40 A HN 1.765 nan 8.150 nan 0.000 0.504 41 G N -1.801 107.059 108.800 0.100 0.000 2.176 41 G HA2 0.105 4.063 3.960 -0.003 0.000 0.232 41 G HA3 0.105 4.063 3.960 -0.003 0.000 0.232 41 G C 0.499 175.355 174.900 -0.073 0.000 0.986 41 G CA 0.105 45.252 45.100 0.079 0.000 0.643 41 G HN 1.577 nan 8.290 nan 0.000 0.522 42 A N -0.087 122.485 122.820 -0.414 0.000 2.445 42 A HA 0.620 4.939 4.320 -0.003 0.000 0.242 42 A C 0.474 178.062 177.584 0.007 0.000 1.075 42 A CA 0.605 52.193 52.037 -0.749 0.000 0.777 42 A CB 0.288 18.640 19.000 -1.079 0.000 1.013 42 A HN 0.542 nan 8.150 nan 0.000 0.493 43 Q N 0.305 120.187 119.800 0.138 0.000 2.342 43 Q HA 0.574 4.912 4.340 -0.003 0.000 0.267 43 Q C 0.318 176.454 176.000 0.227 0.000 1.038 43 Q CA 0.006 55.893 55.803 0.141 0.000 0.832 43 Q CB 2.084 30.855 28.738 0.055 0.000 1.323 43 Q HN 1.752 nan 8.270 nan 0.000 0.448 44 G N 1.647 110.546 108.800 0.166 0.000 2.698 44 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.225 44 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.225 44 G C -0.267 174.733 174.900 0.167 0.000 1.345 44 G CA -0.292 44.843 45.100 0.059 0.000 0.871 44 G HN 0.624 nan 8.290 nan 0.000 0.540 45 E N -0.602 119.538 120.200 -0.101 0.000 2.539 45 E HA 0.356 4.704 4.350 -0.003 0.000 0.215 45 E C 0.738 177.217 176.600 -0.201 0.000 0.965 45 E CA 0.287 56.677 56.400 -0.017 0.000 1.019 45 E CB 0.483 30.195 29.700 0.021 0.000 1.059 45 E HN 0.400 nan 8.360 nan 0.000 0.496 46 M N 0.483 119.703 119.600 -0.632 0.000 2.395 46 M HA 0.477 4.956 4.480 -0.003 0.000 0.307 46 M C -1.207 174.576 176.300 -0.861 0.000 1.091 46 M CA -0.450 54.564 55.300 -0.477 0.000 0.919 46 M CB 1.258 33.709 32.600 -0.248 0.000 1.662 46 M HN -0.151 nan 8.290 nan 0.000 0.440 47 F N -0.392 119.582 119.950 0.040 0.000 2.619 47 F HA 0.483 5.009 4.527 -0.002 0.000 0.308 47 F C 0.695 176.527 175.800 0.054 0.000 1.097 47 F CA -0.822 57.220 58.000 0.069 0.000 0.953 47 F CB 1.581 40.641 39.000 0.099 0.000 1.287 47 F HN 0.629 nan 8.300 nan 0.000 0.446 48 T N -1.507 113.193 114.554 0.244 0.000 2.856 48 T HA 0.243 4.591 4.350 -0.003 0.000 0.306 48 T C 1.045 175.843 174.700 0.164 0.000 1.062 48 T CA -0.654 61.539 62.100 0.155 0.000 1.083 48 T CB 1.024 69.957 68.868 0.108 0.000 0.984 48 T HN 0.383 nan 8.240 nan 0.000 0.542 49 V N 1.952 121.925 119.914 0.100 0.000 2.392 49 V HA -0.156 3.963 4.120 -0.003 0.000 0.249 49 V C 2.821 178.959 176.094 0.074 0.000 1.059 49 V CA 1.822 64.169 62.300 0.077 0.000 1.051 49 V CB -0.860 30.987 31.823 0.040 0.000 0.658 49 V HN 0.897 nan 8.190 nan 0.000 0.455 50 K N -0.153 120.287 120.400 0.067 0.000 2.097 50 K HA -0.222 4.096 4.320 -0.003 0.000 0.206 50 K C 2.157 178.802 176.600 0.075 0.000 1.049 50 K CA 1.775 58.096 56.287 0.056 0.000 0.933 50 K CB -0.173 32.347 32.500 0.033 0.000 0.717 50 K HN 0.578 nan 8.250 nan 0.000 0.442 51 E N 0.318 120.590 120.200 0.121 0.000 2.072 51 E HA -0.139 4.209 4.350 -0.003 0.000 0.191 51 E C 2.028 178.734 176.600 0.177 0.000 0.985 51 E CA 0.952 57.457 56.400 0.175 0.000 0.801 51 E CB 0.040 29.964 29.700 0.374 0.000 0.750 51 E HN 0.010 nan 8.360 nan 0.000 0.452 52 V N 1.275 121.263 119.914 0.123 0.000 2.287 52 V HA -0.309 3.810 4.120 -0.003 0.000 0.248 52 V C 2.281 178.391 176.094 0.026 0.000 1.053 52 V CA 1.525 63.834 62.300 0.014 0.000 1.027 52 V CB -0.364 31.468 31.823 0.014 0.000 0.646 52 V HN 0.358 nan 8.190 nan 0.000 0.447 53 M N -0.582 119.045 119.600 0.045 0.000 2.175 53 M HA -0.143 4.336 4.480 -0.003 0.000 0.264 53 M C 2.207 178.519 176.300 0.021 0.000 1.063 53 M CA 2.029 57.350 55.300 0.036 0.000 1.119 53 M CB -1.583 31.047 32.600 0.050 0.000 1.377 53 M HN 0.594 nan 8.290 nan 0.000 0.415 54 H N 0.037 119.052 119.070 -0.092 0.000 2.290 54 H HA -0.208 4.347 4.556 -0.003 0.000 0.298 54 H C 1.692 176.895 175.328 -0.210 0.000 1.087 54 H CA 2.313 58.245 56.048 -0.194 0.000 1.291 54 H CB -0.312 29.241 29.762 -0.348 0.000 1.369 54 H HN 0.287 nan 8.280 nan 0.000 0.492 55 Y N -0.706 119.504 120.300 -0.150 0.000 2.314 55 Y HA -0.069 4.479 4.550 -0.003 0.000 0.293 55 Y C 2.429 178.244 175.900 -0.141 0.000 1.129 55 Y CA 0.958 58.929 58.100 -0.215 0.000 1.201 55 Y CB -0.443 37.911 38.460 -0.177 0.000 0.999 55 Y HN 0.290 nan 8.280 nan 0.000 0.541 56 L N -0.184 121.051 121.223 0.020 0.000 2.093 56 L HA 0.002 4.340 4.340 -0.003 0.000 0.208 56 L C 2.364 179.277 176.870 0.071 0.000 1.085 56 L CA 2.101 56.950 54.840 0.014 0.000 0.755 56 L CB -1.165 40.877 42.059 -0.029 0.000 0.904 56 L HN 0.164 nan 8.230 nan 0.000 0.435 57 G N -1.328 107.478 108.800 0.009 0.000 2.422 57 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.218 57 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.218 57 G C 1.422 176.326 174.900 0.007 0.000 1.146 57 G CA 0.506 45.614 45.100 0.014 0.000 0.769 57 G HN 0.419 nan 8.290 nan 0.000 0.547 58 Q N -0.572 119.175 119.800 -0.090 0.000 2.167 58 Q HA -0.070 4.268 4.340 -0.003 0.000 0.202 58 Q C 2.086 178.134 176.000 0.080 0.000 0.970 58 Q CA 0.836 56.604 55.803 -0.059 0.000 0.855 58 Q CB -0.485 28.151 28.738 -0.171 0.000 0.911 58 Q HN 0.712 nan 8.270 nan 0.000 0.438 59 Y N 0.994 121.297 120.300 0.005 0.000 2.128 59 Y HA -0.226 4.322 4.550 -0.003 0.000 0.284 59 Y C 2.033 177.964 175.900 0.051 0.000 1.154 59 Y CA 1.535 59.655 58.100 0.033 0.000 1.149 59 Y CB -0.204 38.275 38.460 0.032 0.000 0.976 59 Y HN 0.011 nan 8.280 nan 0.000 0.505 60 I N -0.208 120.516 120.570 0.257 0.000 2.315 60 I HA -0.308 3.860 4.170 -0.003 0.000 0.248 60 I C 2.561 178.764 176.117 0.144 0.000 1.117 60 I CA 1.701 63.116 61.300 0.192 0.000 1.404 60 I CB -0.280 37.869 38.000 0.249 0.000 1.071 60 I HN 0.426 nan 8.210 nan 0.000 0.419 61 M N 1.002 120.693 119.600 0.152 0.000 2.123 61 M HA -0.134 4.344 4.480 -0.003 0.000 0.263 61 M C 2.342 178.690 176.300 0.079 0.000 1.069 61 M CA 2.118 57.542 55.300 0.206 0.000 1.133 61 M CB -0.190 32.494 32.600 0.140 0.000 1.356 61 M HN 0.119 nan 8.290 nan 0.000 0.415 62 V N -1.214 118.708 119.914 0.013 0.000 2.407 62 V HA -0.177 3.941 4.120 -0.003 0.000 0.248 62 V C 1.735 177.776 176.094 -0.089 0.000 1.055 62 V CA 2.007 64.290 62.300 -0.028 0.000 1.049 62 V CB -1.280 30.529 31.823 -0.023 0.000 0.662 62 V HN 0.556 nan 8.190 nan 0.000 0.455 63 K N -0.452 119.852 120.400 -0.161 0.000 2.444 63 K HA 0.124 4.443 4.320 -0.003 0.000 0.193 63 K C 0.217 176.719 176.600 -0.163 0.000 1.024 63 K CA 0.095 56.258 56.287 -0.207 0.000 1.077 63 K CB -0.032 32.239 32.500 -0.382 0.000 0.833 63 K HN 0.466 nan 8.250 nan 0.000 0.517 64 Q N 0.277 119.985 119.800 -0.154 0.000 2.452 64 Q HA -0.202 4.136 4.340 -0.003 0.000 0.318 64 Q C 0.523 176.358 176.000 -0.276 0.000 1.386 64 Q CA 0.640 56.279 55.803 -0.274 0.000 0.872 64 Q CB -2.045 26.545 28.738 -0.247 0.000 1.151 64 Q HN 0.452 nan 8.270 nan 0.000 0.417 65 L N -0.976 120.148 121.223 -0.164 0.000 2.375 65 L HA -0.001 4.337 4.340 -0.003 0.000 0.215 65 L C 1.176 178.013 176.870 -0.054 0.000 1.108 65 L CA 0.328 55.123 54.840 -0.075 0.000 0.830 65 L CB -0.221 41.837 42.059 -0.001 0.000 0.959 65 L HN 0.382 nan 8.230 nan 0.000 0.457 66 Y N -0.872 119.396 120.300 -0.053 0.000 2.326 66 Y HA 0.265 4.814 4.550 -0.002 0.000 0.333 66 Y C 0.231 176.124 175.900 -0.012 0.000 1.240 66 Y CA -1.624 56.431 58.100 -0.076 0.000 1.365 66 Y CB -0.033 38.380 38.460 -0.079 0.000 1.289 66 Y HN -0.125 nan 8.280 nan 0.000 0.548 67 D N 2.287 122.774 120.400 0.145 0.000 2.358 67 D HA 0.135 4.773 4.640 -0.003 0.000 0.258 67 D C 0.846 177.229 176.300 0.138 0.000 1.223 67 D CA 0.493 54.553 54.000 0.098 0.000 0.886 67 D CB 1.490 42.377 40.800 0.146 0.000 1.120 67 D HN 0.856 nan 8.370 nan 0.000 0.482 68 A N 3.829 126.670 122.820 0.035 0.000 2.024 68 A HA -0.065 4.253 4.320 -0.003 0.000 0.220 68 A C 1.836 179.479 177.584 0.098 0.000 1.164 68 A CA 1.765 53.869 52.037 0.111 0.000 0.643 68 A CB -0.118 18.890 19.000 0.014 0.000 0.806 68 A HN 0.607 nan 8.150 nan 0.000 0.451 69 A N -1.933 120.919 122.820 0.054 0.000 2.267 69 A HA 0.632 4.951 4.320 -0.003 0.000 0.213 69 A C 0.959 178.570 177.584 0.044 0.000 1.192 69 A CA 0.877 52.938 52.037 0.041 0.000 0.851 69 A CB -0.082 18.928 19.000 0.017 0.000 0.881 69 A HN 1.323 nan 8.150 nan 0.000 0.494 70 A N -0.125 122.718 122.820 0.037 0.000 3.158 70 A HA 0.455 4.773 4.320 -0.003 0.000 0.302 70 A C 0.184 177.709 177.584 -0.099 0.000 1.162 70 A CA -0.332 51.697 52.037 -0.012 0.000 0.824 70 A CB -0.019 18.944 19.000 -0.061 0.000 1.322 70 A HN 0.235 nan 8.150 nan 0.000 0.510 71 Q N 0.112 119.922 119.800 0.017 0.000 2.482 71 Q HA -0.103 4.235 4.340 -0.003 0.000 0.209 71 Q C 1.150 177.126 176.000 -0.040 0.000 0.961 71 Q CA 1.432 57.251 55.803 0.027 0.000 0.945 71 Q CB -0.160 28.564 28.738 -0.023 0.000 1.012 71 Q HN 1.099 nan 8.270 nan 0.000 0.515 72 H N -2.413 116.638 119.070 -0.030 0.000 2.551 72 H HA 0.166 4.720 4.556 -0.003 0.000 0.266 72 H C 0.449 175.705 175.328 -0.119 0.000 0.964 72 H CA -0.108 55.903 56.048 -0.062 0.000 1.180 72 H CB 0.179 29.915 29.762 -0.043 0.000 1.408 72 H HN -0.037 nan 8.280 nan 0.000 0.563 73 M N 2.141 121.362 119.600 -0.630 0.000 2.180 73 M HA 0.265 4.744 4.480 -0.003 0.000 0.358 73 M C -0.883 175.091 176.300 -0.543 0.000 1.233 73 M CA -0.640 54.309 55.300 -0.585 0.000 1.114 73 M CB 1.841 34.128 32.600 -0.521 0.000 1.594 73 M HN 0.051 nan 8.290 nan 0.000 0.467 74 V N 5.194 124.590 119.914 -0.863 0.000 2.444 74 V HA 0.317 4.435 4.120 -0.003 0.000 0.294 74 V C -1.190 174.370 176.094 -0.891 0.000 1.022 74 V CA -0.670 61.148 62.300 -0.803 0.000 0.850 74 V CB 1.358 32.476 31.823 -1.175 0.000 0.992 74 V HN 0.621 nan 8.190 nan 0.000 0.426 75 Y N 3.558 123.724 120.300 -0.224 0.000 2.593 75 Y HA 0.292 4.841 4.550 -0.002 0.000 0.331 75 Y C 1.339 177.202 175.900 -0.062 0.000 0.986 75 Y CA -0.796 57.227 58.100 -0.129 0.000 1.262 75 Y CB 0.897 39.293 38.460 -0.106 0.000 1.098 75 Y HN 0.858 nan 8.280 nan 0.000 0.506 76 C N -0.889 118.449 119.300 0.064 0.000 2.634 76 C HA 0.566 5.024 4.460 -0.003 0.000 0.268 76 C C 1.771 176.835 174.990 0.123 0.000 1.322 76 C CA 0.033 59.129 59.018 0.130 0.000 1.737 76 C CB -0.939 26.938 27.740 0.228 0.000 1.976 76 C HN 1.092 nan 8.230 nan 0.000 0.547 77 G N 1.284 110.155 108.800 0.118 0.000 2.596 77 G HA2 -0.029 3.930 3.960 -0.003 0.000 0.295 77 G HA3 -0.029 3.930 3.960 -0.003 0.000 0.295 77 G C 0.695 175.646 174.900 0.085 0.000 1.240 77 G CA 0.465 45.622 45.100 0.094 0.000 0.985 77 G HN 1.340 nan 8.290 nan 0.000 0.555 78 G N 0.841 109.681 108.800 0.068 0.000 3.448 78 G HA2 0.450 4.408 3.960 -0.003 0.000 0.261 78 G HA3 0.450 4.408 3.960 -0.003 0.000 0.261 78 G C 0.410 175.352 174.900 0.070 0.000 1.173 78 G CA 1.205 46.341 45.100 0.061 0.000 0.835 78 G HN 1.125 nan 8.290 nan 0.000 0.534 79 D N -0.197 120.260 120.400 0.096 0.000 2.414 79 D HA 0.074 4.712 4.640 -0.003 0.000 0.259 79 D C 1.785 178.164 176.300 0.131 0.000 1.269 79 D CA -0.793 53.282 54.000 0.125 0.000 1.028 79 D CB 0.373 41.270 40.800 0.162 0.000 1.093 79 D HN -0.010 nan 8.370 nan 0.000 0.545 80 L N -1.106 120.212 121.223 0.158 0.000 2.079 80 L HA -0.162 4.177 4.340 -0.003 0.000 0.210 80 L C 2.368 179.251 176.870 0.021 0.000 1.081 80 L CA 0.920 55.804 54.840 0.074 0.000 0.752 80 L CB -0.579 41.510 42.059 0.049 0.000 0.896 80 L HN 0.371 nan 8.230 nan 0.000 0.433 81 L N 0.136 121.390 121.223 0.052 0.000 2.056 81 L HA -0.020 4.318 4.340 -0.003 0.000 0.207 81 L C 2.346 179.251 176.870 0.058 0.000 1.078 81 L CA 2.066 56.903 54.840 -0.004 0.000 0.749 81 L CB -1.075 41.032 42.059 0.080 0.000 0.901 81 L HN 0.101 nan 8.230 nan 0.000 0.433 82 G N -1.129 107.743 108.800 0.120 0.000 2.408 82 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.217 82 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.217 82 G C 1.405 176.339 174.900 0.057 0.000 1.150 82 G CA 0.537 45.701 45.100 0.107 0.000 0.776 82 G HN 0.416 nan 8.290 nan 0.000 0.542 83 E N 0.110 120.337 120.200 0.045 0.000 2.110 83 E HA -0.090 4.259 4.350 -0.003 0.000 0.193 83 E C 2.470 179.071 176.600 0.002 0.000 0.988 83 E CA 0.576 56.990 56.400 0.024 0.000 0.804 83 E CB -0.403 29.310 29.700 0.023 0.000 0.745 83 E HN 0.403 nan 8.360 nan 0.000 0.458 84 L N 0.655 121.868 121.223 -0.016 0.000 2.093 84 L HA -0.095 4.244 4.340 -0.003 0.000 0.208 84 L C 2.151 178.993 176.870 -0.046 0.000 1.085 84 L CA 1.380 56.196 54.840 -0.041 0.000 0.755 84 L CB -0.345 41.671 42.059 -0.072 0.000 0.904 84 L HN 0.037 nan 8.230 nan 0.000 0.435 85 L N -0.541 120.654 121.223 -0.046 0.000 2.418 85 L HA 0.193 4.531 4.340 -0.003 0.000 0.218 85 L C 1.520 178.377 176.870 -0.022 0.000 1.125 85 L CA 0.565 55.369 54.840 -0.059 0.000 0.835 85 L CB -0.780 41.226 42.059 -0.088 0.000 0.953 85 L HN 0.511 nan 8.230 nan 0.000 0.454 86 G N 1.228 110.028 108.800 -0.000 0.000 2.221 86 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.265 86 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.265 86 G C 0.094 175.010 174.900 0.026 0.000 1.041 86 G CA 0.196 45.303 45.100 0.011 0.000 0.807 86 G HN 0.441 nan 8.290 nan 0.000 0.502 87 R N -1.790 118.737 120.500 0.045 0.000 2.643 87 R HA 0.433 4.772 4.340 -0.003 0.000 0.269 87 R C 0.682 177.039 176.300 0.095 0.000 1.037 87 R CA -0.803 55.337 56.100 0.067 0.000 0.894 87 R CB 0.895 31.244 30.300 0.081 0.000 1.238 87 R HN 0.190 nan 8.270 nan 0.000 0.459 88 Q N 0.264 120.118 119.800 0.090 0.000 2.425 88 Q HA 0.087 4.425 4.340 -0.003 0.000 0.204 88 Q C 0.039 176.098 176.000 0.099 0.000 0.933 88 Q CA 0.464 56.328 55.803 0.103 0.000 0.939 88 Q CB 0.631 29.428 28.738 0.099 0.000 1.044 88 Q HN 0.617 nan 8.270 nan 0.000 0.513 89 S N -0.606 115.130 115.700 0.060 0.000 2.587 89 S HA 0.707 5.175 4.470 -0.003 0.000 0.269 89 S C -1.140 173.459 174.600 -0.002 0.000 1.154 89 S CA -1.091 57.026 58.200 -0.138 0.000 0.824 89 S CB 1.279 64.280 63.200 -0.332 0.000 1.118 89 S HN 0.254 nan 8.310 nan 0.000 0.462 90 F N -1.609 118.214 119.950 -0.212 0.000 2.741 90 F HA 0.869 5.394 4.527 -0.002 0.000 0.313 90 F C -0.840 174.871 175.800 -0.147 0.000 1.153 90 F CA -0.758 57.159 58.000 -0.138 0.000 0.931 90 F CB 1.221 40.163 39.000 -0.096 0.000 1.335 90 F HN 0.766 nan 8.300 nan 0.000 0.460 91 S N 0.480 116.258 115.700 0.129 0.000 2.473 91 S HA 0.544 5.012 4.470 -0.003 0.000 0.307 91 S C 0.259 174.985 174.600 0.211 0.000 1.094 91 S CA -0.517 57.746 58.200 0.106 0.000 1.070 91 S CB 1.610 64.913 63.200 0.172 0.000 1.019 91 S HN 0.704 nan 8.310 nan 0.000 0.480 92 V N 6.191 126.211 119.914 0.177 0.000 2.759 92 V HA -0.087 4.032 4.120 -0.003 0.000 0.256 92 V C 2.168 178.291 176.094 0.048 0.000 1.080 92 V CA 1.561 63.944 62.300 0.138 0.000 1.101 92 V CB -0.600 31.291 31.823 0.115 0.000 0.698 92 V HN 0.814 nan 8.190 nan 0.000 0.477 93 K N 0.042 120.462 120.400 0.032 0.000 2.365 93 K HA -0.073 4.245 4.320 -0.003 0.000 0.199 93 K C 0.532 177.108 176.600 -0.040 0.000 1.045 93 K CA 0.860 57.114 56.287 -0.055 0.000 0.962 93 K CB 0.029 32.414 32.500 -0.191 0.000 0.759 93 K HN 0.372 nan 8.250 nan 0.000 0.469 94 D N 0.288 120.679 120.400 -0.015 0.000 2.404 94 D HA 0.094 4.733 4.640 -0.003 0.000 0.267 94 D C -2.137 174.110 176.300 -0.088 0.000 1.194 94 D CA -2.246 51.731 54.000 -0.038 0.000 0.910 94 D CB 1.279 42.071 40.800 -0.014 0.000 1.090 94 D HN -0.118 nan 8.370 nan 0.000 0.511 95 P HA -0.003 nan 4.420 nan 0.000 0.255 95 P C 1.148 178.120 177.300 -0.547 0.000 1.248 95 P CA 0.144 62.978 63.100 -0.444 0.000 0.807 95 P CB 0.308 31.572 31.700 -0.727 0.000 1.150 96 S N 1.588 117.135 115.700 -0.256 0.000 2.387 96 S HA -0.079 4.390 4.470 -0.003 0.000 0.230 96 S C -0.344 174.197 174.600 -0.099 0.000 1.035 96 S CA 1.157 59.296 58.200 -0.102 0.000 1.014 96 S CB -2.378 60.824 63.200 0.004 0.000 0.836 96 S HN 0.189 nan 8.310 nan 0.000 0.466 97 P HA 0.024 nan 4.420 nan 0.000 0.219 97 P C 1.690 178.878 177.300 -0.186 0.000 1.150 97 P CA 0.529 63.555 63.100 -0.123 0.000 0.814 97 P CB -0.158 31.475 31.700 -0.111 0.000 0.787 98 L N -0.876 120.168 121.223 -0.298 0.000 2.027 98 L HA -0.118 4.220 4.340 -0.003 0.000 0.206 98 L C 2.724 179.536 176.870 -0.097 0.000 1.074 98 L CA 1.750 56.402 54.840 -0.312 0.000 0.745 98 L CB -1.513 40.294 42.059 -0.420 0.000 0.898 98 L HN -0.098 nan 8.230 nan 0.000 0.433 99 Y N -0.827 119.418 120.300 -0.092 0.000 2.224 99 Y HA -0.262 4.287 4.550 -0.002 0.000 0.289 99 Y C 2.360 178.224 175.900 -0.060 0.000 1.146 99 Y CA 0.432 58.494 58.100 -0.063 0.000 1.182 99 Y CB -0.223 38.212 38.460 -0.042 0.000 0.983 99 Y HN 0.274 nan 8.280 nan 0.000 0.524 100 D N 0.083 120.533 120.400 0.084 0.000 2.097 100 D HA -0.211 4.428 4.640 -0.003 0.000 0.195 100 D C 2.158 178.456 176.300 -0.003 0.000 0.989 100 D CA 1.108 55.124 54.000 0.027 0.000 0.827 100 D CB -0.371 40.429 40.800 0.001 0.000 0.966 100 D HN 0.248 nan 8.370 nan 0.000 0.456 101 M N 0.547 120.124 119.600 -0.038 0.000 2.117 101 M HA -0.129 4.349 4.480 -0.003 0.000 0.262 101 M C 2.062 178.340 176.300 -0.038 0.000 1.065 101 M CA 1.140 56.405 55.300 -0.057 0.000 1.114 101 M CB -0.470 32.063 32.600 -0.112 0.000 1.361 101 M HN 0.001 nan 8.290 nan 0.000 0.408 102 L N -0.465 120.750 121.223 -0.014 0.000 2.083 102 L HA -0.211 4.128 4.340 -0.003 0.000 0.209 102 L C 2.755 179.625 176.870 0.000 0.000 1.083 102 L CA 1.372 56.211 54.840 -0.001 0.000 0.752 102 L CB -0.782 41.301 42.059 0.041 0.000 0.899 102 L HN 0.360 nan 8.230 nan 0.000 0.433 103 R N 0.863 121.367 120.500 0.008 0.000 2.083 103 R HA -0.202 4.136 4.340 -0.003 0.000 0.237 103 R C 2.153 178.449 176.300 -0.007 0.000 1.137 103 R CA 1.692 57.791 56.100 -0.002 0.000 0.951 103 R CB -0.035 30.266 30.300 0.002 0.000 0.851 103 R HN 0.277 nan 8.270 nan 0.000 0.434 104 K N -0.496 119.898 120.400 -0.010 0.000 2.366 104 K HA 0.026 4.345 4.320 -0.003 0.000 0.198 104 K C 0.916 177.506 176.600 -0.017 0.000 1.044 104 K CA 0.741 57.020 56.287 -0.014 0.000 0.973 104 K CB 0.205 32.694 32.500 -0.017 0.000 0.767 104 K HN 0.263 nan 8.250 nan 0.000 0.475 105 N N 0.218 118.905 118.700 -0.021 0.000 2.200 105 N HA 0.138 4.876 4.740 -0.003 0.000 0.224 105 N C -0.781 174.720 175.510 -0.016 0.000 1.179 105 N CA 0.151 53.186 53.050 -0.025 0.000 0.877 105 N CB 1.014 39.474 38.487 -0.044 0.000 1.072 105 N HN 0.031 nan 8.380 nan 0.000 0.519 106 L N 1.393 122.613 121.223 -0.005 0.000 2.376 106 L HA 0.464 4.802 4.340 -0.003 0.000 0.275 106 L C -0.534 176.342 176.870 0.009 0.000 0.987 106 L CA -0.758 54.087 54.840 0.009 0.000 0.828 106 L CB 2.667 44.734 42.059 0.012 0.000 1.249 106 L HN -0.312 nan 8.230 nan 0.000 0.409 107 V N 2.080 122.004 119.914 0.016 0.000 2.348 107 V HA 0.260 4.378 4.120 -0.003 0.000 0.270 107 V C 0.755 176.858 176.094 0.014 0.000 1.037 107 V CA -0.440 61.866 62.300 0.011 0.000 0.872 107 V CB 1.184 33.013 31.823 0.009 0.000 1.002 107 V HN 0.892 nan 8.190 nan 0.000 0.464 108 T N 0.000 114.559 114.554 0.008 0.000 3.816 108 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 108 T CA 0.000 62.104 62.100 0.007 0.000 1.349 108 T CB 0.000 68.869 68.868 0.001 0.000 0.612 108 T HN 0.000 nan 8.240 nan 0.000 0.658