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 3iux_1_C DATA FIRST_RESID 28 DATA SEQUENCE VRPKPLLLKL LKSVGAQKDT YTMKEVLFYL GQYIMTKRLY DEKQQHIVYC DATA SEQUENCE SNDLLGDLFG VPSFSVKEHR KIYTMIYRNL VV 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.187 176.094 0.155 0.000 1.182 28 V CA 0.000 62.385 62.300 0.141 0.000 1.235 28 V CB 0.000 31.917 31.823 0.157 0.000 1.184 29 R N 2.545 123.123 120.500 0.130 0.000 2.320 29 R HA 0.595 4.937 4.340 0.003 0.000 0.319 29 R C -2.877 173.494 176.300 0.118 0.000 0.969 29 R CA -1.689 54.488 56.100 0.127 0.000 0.857 29 R CB 2.114 32.464 30.300 0.083 0.000 1.160 29 R HN 0.541 nan 8.270 nan 0.000 0.491 30 P HA 0.041 nan 4.420 nan 0.000 0.271 30 P C -0.440 176.893 177.300 0.054 0.000 1.218 30 P CA -0.144 62.999 63.100 0.072 0.000 0.780 30 P CB 0.777 32.499 31.700 0.037 0.000 0.901 31 K N 3.979 124.400 120.400 0.035 0.000 2.118 31 K HA 0.141 4.463 4.320 0.003 0.000 0.240 31 K C -1.585 175.022 176.600 0.012 0.000 1.035 31 K CA -1.259 55.045 56.287 0.028 0.000 0.899 31 K CB -0.597 31.921 32.500 0.030 0.000 1.085 31 K HN 0.249 nan 8.250 nan 0.000 0.498 32 P HA -0.133 nan 4.420 nan 0.000 0.215 32 P C 1.006 178.295 177.300 -0.018 0.000 1.153 32 P CA 1.333 64.433 63.100 0.001 0.000 0.853 32 P CB 0.179 31.882 31.700 0.004 0.000 0.788 33 L N -1.863 119.345 121.223 -0.025 0.000 2.109 33 L HA -0.100 4.242 4.340 0.003 0.000 0.207 33 L C 2.308 179.123 176.870 -0.092 0.000 1.086 33 L CA 0.740 55.549 54.840 -0.051 0.000 0.760 33 L CB -0.878 41.154 42.059 -0.045 0.000 0.910 33 L HN 0.002 nan 8.230 nan 0.000 0.437 34 L N -0.077 121.095 121.223 -0.084 0.000 2.093 34 L HA -0.183 4.159 4.340 0.003 0.000 0.208 34 L C 2.288 179.078 176.870 -0.133 0.000 1.085 34 L CA 1.478 56.239 54.840 -0.131 0.000 0.755 34 L CB -0.459 41.545 42.059 -0.090 0.000 0.904 34 L HN 0.093 nan 8.230 nan 0.000 0.435 35 L N -0.038 121.143 121.223 -0.070 0.000 2.042 35 L HA -0.243 4.099 4.340 0.003 0.000 0.210 35 L C 2.619 179.451 176.870 -0.064 0.000 1.076 35 L CA 2.146 56.962 54.840 -0.040 0.000 0.749 35 L CB -0.757 41.314 42.059 0.020 0.000 0.893 35 L HN 0.398 nan 8.230 nan 0.000 0.432 36 K N -0.621 119.740 120.400 -0.065 0.000 2.032 36 K HA -0.233 4.089 4.320 0.003 0.000 0.209 36 K C 2.256 178.795 176.600 -0.103 0.000 1.048 36 K CA 2.018 58.267 56.287 -0.063 0.000 0.927 36 K CB -0.384 32.086 32.500 -0.049 0.000 0.712 36 K HN 0.434 nan 8.250 nan 0.000 0.441 37 L N 1.206 122.319 121.223 -0.185 0.000 2.012 37 L HA -0.200 4.142 4.340 0.003 0.000 0.210 37 L C 2.202 178.926 176.870 -0.244 0.000 1.073 37 L CA 1.289 55.938 54.840 -0.319 0.000 0.748 37 L CB -0.213 41.506 42.059 -0.567 0.000 0.891 37 L HN 0.255 nan 8.230 nan 0.000 0.431 38 L N -0.291 120.785 121.223 -0.244 0.000 2.042 38 L HA -0.254 4.088 4.340 0.003 0.000 0.210 38 L C 2.615 179.338 176.870 -0.246 0.000 1.076 38 L CA 1.546 56.219 54.840 -0.279 0.000 0.749 38 L CB -0.594 41.215 42.059 -0.417 0.000 0.893 38 L HN 0.229 nan 8.230 nan 0.000 0.432 39 K N -0.164 120.150 120.400 -0.143 0.000 2.288 39 K HA -0.094 4.228 4.320 0.003 0.000 0.201 39 K C 2.253 178.818 176.600 -0.058 0.000 1.048 39 K CA 1.374 57.608 56.287 -0.087 0.000 0.956 39 K CB -0.076 32.405 32.500 -0.031 0.000 0.746 39 K HN 0.377 nan 8.250 nan 0.000 0.461 40 S N -0.031 115.652 115.700 -0.030 0.000 2.481 40 S HA -0.043 4.429 4.470 0.003 0.000 0.231 40 S C 1.579 176.209 174.600 0.049 0.000 0.996 40 S CA 0.490 58.709 58.200 0.032 0.000 0.942 40 S CB 0.367 63.625 63.200 0.097 0.000 0.768 40 S HN 0.093 nan 8.310 nan 0.000 0.520 41 V N 0.205 120.135 119.914 0.026 0.000 3.276 41 V HA 0.601 4.723 4.120 0.003 0.000 0.319 41 V C 1.013 177.114 176.094 0.013 0.000 1.427 41 V CA 0.557 62.891 62.300 0.056 0.000 1.102 41 V CB -0.011 31.901 31.823 0.149 0.000 1.020 41 V HN 0.770 nan 8.190 nan 0.000 0.456 42 G N 0.347 109.094 108.800 -0.089 0.000 2.164 42 G HA2 -0.012 3.950 3.960 0.003 0.000 0.154 42 G HA3 -0.012 3.950 3.960 0.003 0.000 0.154 42 G C 0.298 175.065 174.900 -0.222 0.000 1.014 42 G CA 0.044 45.105 45.100 -0.065 0.000 0.683 42 G HN 1.286 nan 8.290 nan 0.000 0.500 43 A N 0.057 122.560 122.820 -0.528 0.000 2.462 43 A HA 0.613 4.935 4.320 0.003 0.000 0.243 43 A C 1.135 178.669 177.584 -0.083 0.000 1.076 43 A CA 0.568 52.248 52.037 -0.595 0.000 0.773 43 A CB 0.393 18.980 19.000 -0.689 0.000 1.010 43 A HN 0.239 nan 8.150 nan 0.000 0.493 44 Q N 0.361 120.189 119.800 0.047 0.000 2.247 44 Q HA 0.119 4.461 4.340 0.003 0.000 0.211 44 Q C 0.141 176.139 176.000 -0.002 0.000 0.861 44 Q CA 0.589 56.406 55.803 0.022 0.000 0.949 44 Q CB 0.287 29.042 28.738 0.028 0.000 1.115 44 Q HN 0.904 nan 8.270 nan 0.000 0.507 45 K N -1.779 118.615 120.400 -0.011 0.000 2.499 45 K HA 0.322 4.644 4.320 0.003 0.000 0.284 45 K C -0.777 175.749 176.600 -0.123 0.000 1.039 45 K CA -0.585 55.624 56.287 -0.131 0.000 0.873 45 K CB 0.436 32.774 32.500 -0.270 0.000 1.545 45 K HN -0.395 nan 8.250 nan 0.000 0.402 46 D N 0.646 120.961 120.400 -0.143 0.000 2.389 46 D HA 0.058 4.700 4.640 0.003 0.000 0.206 46 D C -0.215 176.059 176.300 -0.043 0.000 1.055 46 D CA 0.829 54.814 54.000 -0.024 0.000 0.856 46 D CB 0.672 41.468 40.800 -0.006 0.000 0.957 46 D HN 0.664 nan 8.370 nan 0.000 0.509 47 T N -1.996 112.397 114.554 -0.268 0.000 2.893 47 T HA 0.665 5.017 4.350 0.003 0.000 0.293 47 T C -0.860 173.590 174.700 -0.416 0.000 1.027 47 T CA -0.755 61.248 62.100 -0.163 0.000 0.988 47 T CB 1.897 70.707 68.868 -0.098 0.000 1.043 47 T HN -0.155 nan 8.240 nan 0.000 0.461 48 Y N 0.086 120.420 120.300 0.058 0.000 2.588 48 Y HA 0.595 5.147 4.550 0.003 0.000 0.343 48 Y C 0.846 176.786 175.900 0.067 0.000 1.065 48 Y CA -1.091 57.056 58.100 0.078 0.000 1.038 48 Y CB 2.117 40.640 38.460 0.105 0.000 1.297 48 Y HN 0.989 nan 8.280 nan 0.000 0.467 49 T N -1.845 112.848 114.554 0.232 0.000 2.849 49 T HA 0.176 4.528 4.350 0.003 0.000 0.284 49 T C 1.002 175.799 174.700 0.162 0.000 1.004 49 T CA -0.659 61.535 62.100 0.157 0.000 1.021 49 T CB 0.883 69.811 68.868 0.101 0.000 1.013 49 T HN 0.727 nan 8.240 nan 0.000 0.527 50 M N 0.796 120.469 119.600 0.121 0.000 2.108 50 M HA -0.008 4.474 4.480 0.003 0.000 0.261 50 M C 2.279 178.626 176.300 0.079 0.000 1.066 50 M CA 1.779 57.134 55.300 0.092 0.000 1.107 50 M CB -0.917 31.751 32.600 0.114 0.000 1.356 50 M HN 0.866 nan 8.290 nan 0.000 0.406 51 K N -0.406 120.042 120.400 0.079 0.000 2.063 51 K HA -0.218 4.104 4.320 0.003 0.000 0.208 51 K C 1.862 178.498 176.600 0.059 0.000 1.048 51 K CA 1.971 58.294 56.287 0.059 0.000 0.928 51 K CB -0.142 32.374 32.500 0.028 0.000 0.713 51 K HN 0.477 nan 8.250 nan 0.000 0.442 52 E N -0.241 120.009 120.200 0.083 0.000 2.077 52 E HA -0.172 4.180 4.350 0.003 0.000 0.193 52 E C 1.977 178.654 176.600 0.129 0.000 0.989 52 E CA 1.397 57.859 56.400 0.104 0.000 0.800 52 E CB 0.066 29.961 29.700 0.325 0.000 0.746 52 E HN 0.097 nan 8.360 nan 0.000 0.452 53 V N 1.591 121.557 119.914 0.087 0.000 2.287 53 V HA -0.262 3.860 4.120 0.003 0.000 0.248 53 V C 2.306 178.395 176.094 -0.008 0.000 1.053 53 V CA 1.266 63.554 62.300 -0.020 0.000 1.027 53 V CB -0.386 31.395 31.823 -0.069 0.000 0.646 53 V HN 0.330 nan 8.190 nan 0.000 0.447 54 L N -1.081 120.138 121.223 -0.008 0.000 2.046 54 L HA -0.185 4.157 4.340 0.003 0.000 0.208 54 L C 2.351 179.229 176.870 0.012 0.000 1.077 54 L CA 2.232 57.054 54.840 -0.030 0.000 0.747 54 L CB -1.228 40.815 42.059 -0.027 0.000 0.896 54 L HN 0.429 nan 8.230 nan 0.000 0.432 55 F N 0.023 119.903 119.950 -0.117 0.000 2.075 55 F HA -0.282 4.247 4.527 0.002 0.000 0.297 55 F C 2.518 178.243 175.800 -0.126 0.000 1.113 55 F CA 1.554 59.451 58.000 -0.170 0.000 1.218 55 F CB -0.536 38.277 39.000 -0.312 0.000 0.984 55 F HN -0.006 nan 8.300 nan 0.000 0.472 56 Y N -0.138 120.166 120.300 0.007 0.000 2.224 56 Y HA -0.167 4.385 4.550 0.003 0.000 0.289 56 Y C 2.247 178.067 175.900 -0.133 0.000 1.146 56 Y CA 1.301 59.336 58.100 -0.108 0.000 1.182 56 Y CB -1.154 37.288 38.460 -0.031 0.000 0.983 56 Y HN 0.180 nan 8.280 nan 0.000 0.524 57 L N -0.016 121.224 121.223 0.028 0.000 2.042 57 L HA -0.101 4.241 4.340 0.003 0.000 0.210 57 L C 2.399 179.285 176.870 0.027 0.000 1.076 57 L CA 2.218 57.054 54.840 -0.007 0.000 0.749 57 L CB -1.177 40.851 42.059 -0.052 0.000 0.893 57 L HN 0.197 nan 8.230 nan 0.000 0.432 58 G N -1.629 107.133 108.800 -0.062 0.000 2.408 58 G HA2 -0.226 3.736 3.960 0.003 0.000 0.217 58 G HA3 -0.226 3.736 3.960 0.003 0.000 0.217 58 G C 1.384 176.215 174.900 -0.114 0.000 1.150 58 G CA 0.473 45.522 45.100 -0.085 0.000 0.776 58 G HN 0.443 nan 8.290 nan 0.000 0.542 59 Q N -0.498 119.163 119.800 -0.230 0.000 2.167 59 Q HA -0.089 4.253 4.340 0.003 0.000 0.202 59 Q C 2.128 178.123 176.000 -0.009 0.000 0.970 59 Q CA 0.918 56.615 55.803 -0.176 0.000 0.855 59 Q CB -0.490 28.095 28.738 -0.256 0.000 0.911 59 Q HN 0.700 nan 8.270 nan 0.000 0.438 60 Y N 1.139 121.399 120.300 -0.067 0.000 2.181 60 Y HA -0.189 4.363 4.550 0.003 0.000 0.288 60 Y C 2.068 177.958 175.900 -0.018 0.000 1.146 60 Y CA 1.317 59.393 58.100 -0.040 0.000 1.164 60 Y CB -0.220 38.207 38.460 -0.055 0.000 0.982 60 Y HN -0.018 nan 8.280 nan 0.000 0.515 61 I N -0.326 120.325 120.570 0.134 0.000 2.226 61 I HA -0.359 3.813 4.170 0.003 0.000 0.245 61 I C 2.369 178.532 176.117 0.077 0.000 1.100 61 I CA 1.562 62.922 61.300 0.100 0.000 1.374 61 I CB -0.306 37.797 38.000 0.172 0.000 1.057 61 I HN 0.331 nan 8.210 nan 0.000 0.413 62 M N -0.713 118.933 119.600 0.077 0.000 2.099 62 M HA -0.189 4.293 4.480 0.003 0.000 0.262 62 M C 2.476 178.785 176.300 0.016 0.000 1.067 62 M CA 1.822 57.200 55.300 0.130 0.000 1.124 62 M CB -0.686 31.951 32.600 0.062 0.000 1.353 62 M HN 0.177 nan 8.290 nan 0.000 0.410 63 T N 0.687 115.200 114.554 -0.068 0.000 2.833 63 T HA -0.110 4.242 4.350 0.003 0.000 0.269 63 T C 1.573 176.174 174.700 -0.165 0.000 1.054 63 T CA 1.315 63.351 62.100 -0.106 0.000 1.135 63 T CB -0.012 68.792 68.868 -0.105 0.000 0.869 63 T HN 0.315 nan 8.240 nan 0.000 0.466 64 K N 0.121 120.365 120.400 -0.260 0.000 2.404 64 K HA 0.240 4.562 4.320 0.003 0.000 0.194 64 K C 0.252 176.733 176.600 -0.200 0.000 1.023 64 K CA -0.162 55.960 56.287 -0.274 0.000 1.094 64 K CB 0.297 32.529 32.500 -0.446 0.000 0.841 64 K HN 0.218 nan 8.250 nan 0.000 0.523 65 R N 0.830 121.224 120.500 -0.177 0.000 3.264 65 R HA -0.165 4.177 4.340 0.003 0.000 0.251 65 R C 0.453 176.577 176.300 -0.293 0.000 0.971 65 R CA 0.041 55.966 56.100 -0.292 0.000 0.658 65 R CB -2.120 28.017 30.300 -0.272 0.000 1.095 65 R HN 0.239 nan 8.270 nan 0.000 0.443 66 L N -0.037 121.091 121.223 -0.158 0.000 2.558 66 L HA 0.041 4.383 4.340 0.003 0.000 0.225 66 L C 0.983 177.856 176.870 0.005 0.000 1.128 66 L CA 0.143 54.957 54.840 -0.043 0.000 0.868 66 L CB -0.216 41.849 42.059 0.010 0.000 1.006 66 L HN 0.286 nan 8.230 nan 0.000 0.454 67 Y N -1.397 118.889 120.300 -0.024 0.000 2.307 67 Y HA 0.462 5.013 4.550 0.003 0.000 0.324 67 Y C 0.015 175.925 175.900 0.017 0.000 1.238 67 Y CA -2.080 55.975 58.100 -0.075 0.000 1.280 67 Y CB 0.106 38.510 38.460 -0.092 0.000 1.248 67 Y HN -0.103 nan 8.280 nan 0.000 0.508 68 D N 1.766 122.236 120.400 0.116 0.000 2.424 68 D HA 0.017 4.659 4.640 0.003 0.000 0.244 68 D C 0.704 177.093 176.300 0.148 0.000 1.134 68 D CA -0.017 54.083 54.000 0.167 0.000 0.881 68 D CB 0.949 41.788 40.800 0.064 0.000 1.191 68 D HN 0.641 nan 8.370 nan 0.000 0.445 69 E N 2.577 122.820 120.200 0.073 0.000 2.152 69 E HA -0.118 4.234 4.350 0.003 0.000 0.192 69 E C 1.266 177.920 176.600 0.091 0.000 0.983 69 E CA 1.061 57.511 56.400 0.085 0.000 0.818 69 E CB 0.097 29.806 29.700 0.015 0.000 0.758 69 E HN 0.541 nan 8.360 nan 0.000 0.467 70 K N 0.052 120.487 120.400 0.059 0.000 2.202 70 K HA 0.091 4.413 4.320 0.003 0.000 0.201 70 K C 0.677 177.296 176.600 0.031 0.000 1.051 70 K CA 0.395 56.707 56.287 0.042 0.000 0.977 70 K CB 0.389 32.907 32.500 0.030 0.000 0.792 70 K HN -0.021 nan 8.250 nan 0.000 0.469 71 Q N 1.204 120.998 119.800 -0.011 0.000 2.523 71 Q HA 0.180 4.522 4.340 0.003 0.000 0.251 71 Q C -0.342 175.542 176.000 -0.193 0.000 1.033 71 Q CA -0.146 55.602 55.803 -0.092 0.000 0.746 71 Q CB 1.677 30.307 28.738 -0.179 0.000 1.189 71 Q HN 0.163 nan 8.270 nan 0.000 0.508 72 Q N 0.204 119.982 119.800 -0.037 0.000 2.482 72 Q HA -0.101 4.241 4.340 0.003 0.000 0.209 72 Q C 0.845 176.806 176.000 -0.064 0.000 0.961 72 Q CA 0.685 56.484 55.803 -0.007 0.000 0.945 72 Q CB 0.087 28.807 28.738 -0.032 0.000 1.012 72 Q HN 0.724 nan 8.270 nan 0.000 0.515 73 H N -1.899 117.152 119.070 -0.032 0.000 2.548 73 H HA 0.130 4.688 4.556 0.003 0.000 0.268 73 H C 0.399 175.666 175.328 -0.102 0.000 0.975 73 H CA -0.187 55.839 56.048 -0.038 0.000 1.195 73 H CB 0.257 30.020 29.762 0.002 0.000 1.397 73 H HN -0.018 nan 8.280 nan 0.000 0.572 74 I N 2.612 122.866 120.570 -0.526 0.000 2.371 74 I HA 0.147 4.319 4.170 0.003 0.000 0.290 74 I C -0.291 175.468 176.117 -0.597 0.000 1.028 74 I CA -0.701 60.270 61.300 -0.549 0.000 1.345 74 I CB 1.387 39.033 38.000 -0.590 0.000 1.407 74 I HN 0.077 nan 8.210 nan 0.000 0.501 75 V N 7.995 127.431 119.914 -0.797 0.000 2.448 75 V HA 0.314 4.436 4.120 0.003 0.000 0.295 75 V C -0.725 174.921 176.094 -0.748 0.000 1.025 75 V CA -0.784 61.051 62.300 -0.775 0.000 0.859 75 V CB 1.528 32.697 31.823 -1.089 0.000 0.988 75 V HN 0.383 nan 8.190 nan 0.000 0.431 76 Y N 2.682 122.860 120.300 -0.204 0.000 2.350 76 Y HA 0.315 4.866 4.550 0.003 0.000 0.340 76 Y C 1.010 176.881 175.900 -0.048 0.000 1.006 76 Y CA -0.458 57.577 58.100 -0.110 0.000 1.166 76 Y CB 1.087 39.492 38.460 -0.091 0.000 1.168 76 Y HN 0.649 nan 8.280 nan 0.000 0.502 77 C N 0.255 119.640 119.300 0.142 0.000 3.228 77 C HA 0.157 4.619 4.460 0.003 0.000 0.290 77 C C 0.828 175.893 174.990 0.124 0.000 1.301 77 C CA -0.286 58.822 59.018 0.150 0.000 1.703 77 C CB -0.596 27.283 27.740 0.231 0.000 2.141 77 C HN 0.804 nan 8.230 nan 0.000 0.656 78 S N 2.781 118.553 115.700 0.120 0.000 2.552 78 S HA 0.072 4.544 4.470 0.003 0.000 0.289 78 S C 0.768 175.402 174.600 0.057 0.000 1.304 78 S CA 0.542 58.792 58.200 0.084 0.000 1.063 78 S CB -0.100 63.142 63.200 0.070 0.000 0.848 78 S HN 0.707 nan 8.310 nan 0.000 0.499 79 N N 1.450 120.178 118.700 0.045 0.000 2.725 79 N HA -0.202 4.540 4.740 0.003 0.000 0.249 79 N C -1.101 174.430 175.510 0.035 0.000 1.103 79 N CA 1.220 54.288 53.050 0.030 0.000 0.707 79 N CB -0.951 37.544 38.487 0.014 0.000 1.043 79 N HN 0.747 nan 8.380 nan 0.000 0.553 80 D N -0.797 119.633 120.400 0.051 0.000 2.732 80 D HA 0.165 4.807 4.640 0.003 0.000 0.229 80 D C 1.118 177.451 176.300 0.054 0.000 1.152 80 D CA -0.624 53.417 54.000 0.068 0.000 0.854 80 D CB 1.266 42.125 40.800 0.099 0.000 1.590 80 D HN 0.029 nan 8.370 nan 0.000 0.468 81 L N 3.853 125.110 121.223 0.057 0.000 2.051 81 L HA -0.198 4.144 4.340 0.003 0.000 0.214 81 L C 2.021 178.837 176.870 -0.090 0.000 1.076 81 L CA 1.823 56.656 54.840 -0.012 0.000 0.758 81 L CB -0.670 41.375 42.059 -0.023 0.000 0.890 81 L HN 0.582 nan 8.230 nan 0.000 0.433 82 L N -0.238 120.932 121.223 -0.088 0.000 2.083 82 L HA -0.016 4.326 4.340 0.003 0.000 0.209 82 L C 2.344 179.119 176.870 -0.157 0.000 1.083 82 L CA 2.077 56.767 54.840 -0.249 0.000 0.752 82 L CB -1.461 40.512 42.059 -0.144 0.000 0.899 82 L HN 0.322 nan 8.230 nan 0.000 0.433 83 G N -1.258 107.549 108.800 0.011 0.000 2.422 83 G HA2 -0.251 3.711 3.960 0.003 0.000 0.218 83 G HA3 -0.251 3.711 3.960 0.003 0.000 0.218 83 G C 1.247 176.191 174.900 0.074 0.000 1.146 83 G CA 0.779 45.933 45.100 0.091 0.000 0.769 83 G HN 0.418 nan 8.290 nan 0.000 0.547 84 D N 0.677 121.096 120.400 0.031 0.000 2.123 84 D HA -0.121 4.521 4.640 0.003 0.000 0.196 84 D C 2.560 178.881 176.300 0.035 0.000 0.992 84 D CA 1.396 55.413 54.000 0.028 0.000 0.833 84 D CB -0.297 40.507 40.800 0.007 0.000 0.954 84 D HN 0.496 nan 8.370 nan 0.000 0.455 85 L N -2.882 118.343 121.223 0.004 0.000 2.307 85 L HA 0.188 4.530 4.340 0.003 0.000 0.211 85 L C 1.806 178.801 176.870 0.209 0.000 1.099 85 L CA 0.975 55.840 54.840 0.042 0.000 0.816 85 L CB -0.520 41.517 42.059 -0.037 0.000 0.952 85 L HN -0.231 nan 8.230 nan 0.000 0.455 86 F N 1.783 121.715 119.950 -0.030 0.000 2.416 86 F HA 0.420 4.949 4.527 0.003 0.000 0.296 86 F C 2.077 177.870 175.800 -0.011 0.000 1.099 86 F CA 0.154 58.127 58.000 -0.045 0.000 1.427 86 F CB -0.760 38.201 39.000 -0.065 0.000 1.079 86 F HN 0.315 nan 8.300 nan 0.000 0.536 87 G N 0.807 109.727 108.800 0.200 0.000 2.147 87 G HA2 -0.138 3.824 3.960 0.003 0.000 0.244 87 G HA3 -0.138 3.824 3.960 0.003 0.000 0.244 87 G C -0.080 174.895 174.900 0.124 0.000 1.005 87 G CA 0.337 45.511 45.100 0.123 0.000 0.713 87 G HN 0.619 nan 8.290 nan 0.000 0.515 88 V N -3.904 116.117 119.914 0.178 0.000 3.007 88 V HA 0.912 5.034 4.120 0.003 0.000 0.311 88 V C -1.341 174.867 176.094 0.191 0.000 1.120 88 V CA -1.309 61.096 62.300 0.175 0.000 0.980 88 V CB 2.050 33.999 31.823 0.210 0.000 1.033 88 V HN -0.029 nan 8.190 nan 0.000 0.429 89 P HA 0.151 nan 4.420 nan 0.000 0.230 89 P C 0.391 177.785 177.300 0.157 0.000 1.168 89 P CA 1.044 64.230 63.100 0.143 0.000 0.793 89 P CB 0.446 32.212 31.700 0.111 0.000 0.851 90 S N -0.702 115.094 115.700 0.160 0.000 2.615 90 S HA 0.720 5.192 4.470 0.003 0.000 0.269 90 S C -1.118 173.595 174.600 0.189 0.000 1.161 90 S CA -0.844 57.390 58.200 0.056 0.000 0.817 90 S CB 1.198 64.363 63.200 -0.058 0.000 1.131 90 S HN 0.106 nan 8.310 nan 0.000 0.467 91 F N -1.562 118.389 119.950 0.003 0.000 2.741 91 F HA 0.858 5.386 4.527 0.003 0.000 0.313 91 F C -0.655 175.153 175.800 0.013 0.000 1.153 91 F CA -0.857 57.160 58.000 0.030 0.000 0.931 91 F CB 1.254 40.300 39.000 0.077 0.000 1.335 91 F HN 0.728 nan 8.300 nan 0.000 0.460 92 S N 0.479 116.341 115.700 0.270 0.000 2.451 92 S HA 0.485 4.957 4.470 0.003 0.000 0.301 92 S C 0.466 175.310 174.600 0.407 0.000 1.116 92 S CA -0.536 57.822 58.200 0.265 0.000 1.093 92 S CB 1.545 64.922 63.200 0.295 0.000 1.017 92 S HN 0.683 nan 8.310 nan 0.000 0.482 93 V N 6.178 126.312 119.914 0.367 0.000 2.688 93 V HA -0.135 3.987 4.120 0.003 0.000 0.256 93 V C 2.167 178.456 176.094 0.324 0.000 1.084 93 V CA 1.731 64.250 62.300 0.364 0.000 1.103 93 V CB -0.662 31.322 31.823 0.268 0.000 0.688 93 V HN 0.827 nan 8.190 nan 0.000 0.480 94 K N 0.176 120.687 120.400 0.185 0.000 2.362 94 K HA -0.080 4.242 4.320 0.003 0.000 0.200 94 K C 0.753 177.278 176.600 -0.125 0.000 1.046 94 K CA 0.615 56.892 56.287 -0.017 0.000 0.952 94 K CB -0.062 32.330 32.500 -0.181 0.000 0.753 94 K HN 0.580 nan 8.250 nan 0.000 0.466 95 E N 0.963 121.204 120.200 0.069 0.000 1.979 95 E HA 0.021 4.373 4.350 0.003 0.000 0.285 95 E C 0.080 176.762 176.600 0.137 0.000 1.188 95 E CA -0.124 56.304 56.400 0.046 0.000 1.214 95 E CB 0.058 29.807 29.700 0.082 0.000 1.210 95 E HN 0.400 nan 8.360 nan 0.000 0.477 96 H N 0.928 120.043 119.070 0.074 0.000 2.321 96 H HA -0.138 4.420 4.556 0.004 0.000 0.300 96 H C 2.346 177.782 175.328 0.180 0.000 1.087 96 H CA 0.961 57.091 56.048 0.135 0.000 1.319 96 H CB 0.246 30.095 29.762 0.145 0.000 1.379 96 H HN 0.211 nan 8.280 nan 0.000 0.501 97 R N 1.659 122.299 120.500 0.234 0.000 2.081 97 R HA -0.152 4.190 4.340 0.003 0.000 0.235 97 R C 2.320 178.684 176.300 0.106 0.000 1.131 97 R CA 1.682 57.879 56.100 0.163 0.000 0.960 97 R CB -0.035 30.312 30.300 0.079 0.000 0.856 97 R HN 0.167 nan 8.270 nan 0.000 0.436 98 K N 0.379 120.804 120.400 0.042 0.000 2.063 98 K HA -0.143 4.179 4.320 0.003 0.000 0.208 98 K C 1.989 178.482 176.600 -0.177 0.000 1.048 98 K CA 1.802 58.059 56.287 -0.051 0.000 0.928 98 K CB -0.101 32.370 32.500 -0.048 0.000 0.713 98 K HN 0.244 nan 8.250 nan 0.000 0.442 99 I N -0.100 120.361 120.570 -0.181 0.000 2.202 99 I HA -0.265 3.907 4.170 0.003 0.000 0.242 99 I C 1.857 177.737 176.117 -0.395 0.000 1.091 99 I CA 1.183 62.226 61.300 -0.427 0.000 1.368 99 I CB -0.290 37.516 38.000 -0.322 0.000 1.058 99 I HN 0.181 nan 8.210 nan 0.000 0.410 100 Y N 1.063 121.279 120.300 -0.140 0.000 2.274 100 Y HA -0.239 4.313 4.550 0.003 0.000 0.290 100 Y C 2.840 178.740 175.900 0.001 0.000 1.145 100 Y CA 1.762 59.813 58.100 -0.081 0.000 1.203 100 Y CB -0.760 37.745 38.460 0.074 0.000 0.984 100 Y HN 0.128 nan 8.280 nan 0.000 0.533 101 T N -0.159 114.460 114.554 0.107 0.000 2.777 101 T HA -0.203 4.149 4.350 0.003 0.000 0.266 101 T C 1.939 176.601 174.700 -0.064 0.000 1.040 101 T CA 1.601 63.743 62.100 0.070 0.000 1.141 101 T CB -0.282 68.590 68.868 0.007 0.000 0.868 101 T HN 0.294 nan 8.240 nan 0.000 0.444 102 M N 0.202 119.614 119.600 -0.313 0.000 2.175 102 M HA 0.040 4.522 4.480 0.003 0.000 0.264 102 M C 2.205 178.299 176.300 -0.344 0.000 1.063 102 M CA 1.431 56.422 55.300 -0.515 0.000 1.119 102 M CB -0.559 31.282 32.600 -1.264 0.000 1.377 102 M HN 0.212 nan 8.290 nan 0.000 0.415 103 I N -0.946 119.421 120.570 -0.338 0.000 2.142 103 I HA -0.318 3.854 4.170 0.003 0.000 0.240 103 I C 2.080 178.147 176.117 -0.083 0.000 1.078 103 I CA 1.755 62.965 61.300 -0.152 0.000 1.343 103 I CB -0.519 37.293 38.000 -0.313 0.000 1.046 103 I HN 0.205 nan 8.210 nan 0.000 0.405 104 Y N 0.139 120.436 120.300 -0.005 0.000 2.421 104 Y HA -0.220 4.332 4.550 0.004 0.000 0.292 104 Y C 2.553 178.459 175.900 0.010 0.000 1.136 104 Y CA 0.601 58.716 58.100 0.024 0.000 1.255 104 Y CB -0.157 38.326 38.460 0.039 0.000 0.991 104 Y HN 0.058 nan 8.280 nan 0.000 0.552 105 R N 1.045 121.623 120.500 0.129 0.000 2.237 105 R HA -0.052 4.290 4.340 0.003 0.000 0.219 105 R C 0.589 176.933 176.300 0.073 0.000 1.080 105 R CA 1.182 57.328 56.100 0.077 0.000 0.995 105 R CB -0.470 29.850 30.300 0.033 0.000 0.875 105 R HN 0.245 nan 8.270 nan 0.000 0.462 106 N N -0.385 118.360 118.700 0.075 0.000 2.238 106 N HA 0.134 4.876 4.740 0.003 0.000 0.222 106 N C -0.802 174.740 175.510 0.054 0.000 1.133 106 N CA 0.055 53.140 53.050 0.059 0.000 0.854 106 N CB 0.870 39.395 38.487 0.063 0.000 1.041 106 N HN 0.123 nan 8.380 nan 0.000 0.510 107 L N 0.696 121.970 121.223 0.085 0.000 2.370 107 L HA 0.500 4.842 4.340 0.003 0.000 0.266 107 L C -0.467 176.472 176.870 0.115 0.000 1.002 107 L CA -0.935 53.966 54.840 0.102 0.000 0.818 107 L CB 2.875 45.014 42.059 0.132 0.000 1.325 107 L HN -0.309 nan 8.230 nan 0.000 0.418 108 V N 3.576 123.549 119.914 0.099 0.000 2.333 108 V HA 0.445 4.567 4.120 0.003 0.000 0.274 108 V C 0.126 176.280 176.094 0.101 0.000 1.028 108 V CA -0.347 62.005 62.300 0.086 0.000 0.851 108 V CB 1.440 33.301 31.823 0.063 0.000 1.000 108 V HN 0.465 nan 8.190 nan 0.000 0.456 109 V N 0.000 119.976 119.914 0.104 0.000 2.409 109 V HA 0.000 4.122 4.120 0.003 0.000 0.244 109 V CA 0.000 62.363 62.300 0.105 0.000 1.235 109 V CB 0.000 31.919 31.823 0.160 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556