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 2w9p_1_K DATA FIRST_RESID 4 DATA SEQUENCE GIVNVPNPNN TKFQELARFA IQDYNKKQNA HLEFVENLNV KEQVVAGIMY DATA SEQUENCE YITLAATDDA GKKKIYKAKI WVKEWEDFKK VVEFKLV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.937 174.900 0.062 0.000 0.946 4 G CA 0.000 45.130 45.100 0.050 0.000 0.502 5 I N 2.087 122.687 120.570 0.049 0.000 2.505 5 I HA 0.552 4.722 4.170 -0.000 0.000 0.287 5 I C -0.421 175.722 176.117 0.043 0.000 1.104 5 I CA 0.086 61.413 61.300 0.045 0.000 1.387 5 I CB 0.651 38.636 38.000 -0.025 0.000 1.404 5 I HN 0.289 nan 8.210 nan 0.000 0.528 6 V N 8.273 128.232 119.914 0.076 0.000 2.777 6 V HA 0.332 4.451 4.120 -0.000 0.000 0.306 6 V C -0.332 175.819 176.094 0.096 0.000 1.112 6 V CA -0.946 61.400 62.300 0.076 0.000 0.917 6 V CB 2.013 33.886 31.823 0.083 0.000 1.018 6 V HN 0.769 nan 8.190 nan 0.000 0.426 7 N N 3.090 121.838 118.700 0.080 0.000 2.472 7 N HA 0.390 5.130 4.740 -0.000 0.000 0.277 7 N C -0.644 174.935 175.510 0.116 0.000 1.081 7 N CA -0.183 52.922 53.050 0.092 0.000 0.973 7 N CB 1.870 40.399 38.487 0.070 0.000 1.105 7 N HN 0.526 nan 8.380 nan 0.000 0.470 8 V N 3.053 123.054 119.914 0.145 0.000 2.350 8 V HA 0.358 4.478 4.120 -0.000 0.000 0.276 8 V C -1.905 174.343 176.094 0.255 0.000 1.028 8 V CA -1.657 60.775 62.300 0.221 0.000 0.860 8 V CB 1.230 33.244 31.823 0.318 0.000 0.990 8 V HN 0.571 nan 8.190 nan 0.000 0.453 9 P HA -0.010 nan 4.420 nan 0.000 0.229 9 P C 0.278 177.653 177.300 0.123 0.000 1.160 9 P CA 0.789 63.966 63.100 0.129 0.000 0.777 9 P CB -0.017 31.737 31.700 0.089 0.000 0.814 10 N N -0.875 117.913 118.700 0.147 0.000 3.194 10 N HA 0.109 4.849 4.740 -0.000 0.000 0.271 10 N C -1.842 173.779 175.510 0.184 0.000 1.308 10 N CA -2.268 50.832 53.050 0.084 0.000 1.042 10 N CB 0.077 38.543 38.487 -0.035 0.000 1.310 10 N HN 0.088 nan 8.380 nan 0.000 0.502 11 P HA -0.181 nan 4.420 nan 0.000 0.216 11 P C 0.599 178.084 177.300 0.308 0.000 1.153 11 P CA 1.212 64.507 63.100 0.325 0.000 0.858 11 P CB 0.369 32.172 31.700 0.172 0.000 0.789 12 N N -0.047 118.740 118.700 0.145 0.000 2.434 12 N HA -0.021 4.718 4.740 -0.000 0.000 0.196 12 N C 0.651 176.166 175.510 0.007 0.000 1.183 12 N CA -0.129 52.974 53.050 0.087 0.000 0.849 12 N CB -0.463 38.057 38.487 0.055 0.000 0.992 12 N HN 0.245 nan 8.380 nan 0.000 0.460 13 N N 1.224 119.867 118.700 -0.095 0.000 2.395 13 N HA -0.107 4.633 4.740 -0.000 0.000 0.246 13 N C 1.421 176.786 175.510 -0.241 0.000 1.246 13 N CA 0.928 53.797 53.050 -0.301 0.000 0.879 13 N CB 0.987 39.030 38.487 -0.740 0.000 1.098 13 N HN 0.107 nan 8.380 nan 0.000 0.444 14 T N 2.239 116.671 114.554 -0.203 0.000 2.522 14 T HA -0.291 4.059 4.350 -0.000 0.000 0.253 14 T C 1.540 176.186 174.700 -0.091 0.000 1.218 14 T CA 1.609 63.631 62.100 -0.131 0.000 1.155 14 T CB -0.429 68.362 68.868 -0.128 0.000 0.855 14 T HN 0.600 nan 8.240 nan 0.000 0.435 15 K N 1.102 121.427 120.400 -0.125 0.000 2.032 15 K HA -0.021 4.299 4.320 -0.000 0.000 0.209 15 K C 2.154 178.850 176.600 0.161 0.000 1.048 15 K CA 1.266 57.554 56.287 0.002 0.000 0.927 15 K CB -0.941 31.572 32.500 0.022 0.000 0.712 15 K HN 0.476 nan 8.250 nan 0.000 0.441 16 F N 2.000 121.872 119.950 -0.131 0.000 2.146 16 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 16 F C 2.527 178.268 175.800 -0.098 0.000 1.096 16 F CA 0.794 58.705 58.000 -0.150 0.000 1.275 16 F CB -1.025 37.910 39.000 -0.109 0.000 1.008 16 F HN 0.069 nan 8.300 nan 0.000 0.480 17 Q N 0.719 120.592 119.800 0.122 0.000 2.046 17 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 17 Q C 2.059 178.048 176.000 -0.018 0.000 0.975 17 Q CA 1.786 57.611 55.803 0.035 0.000 0.836 17 Q CB -0.405 28.328 28.738 -0.009 0.000 0.896 17 Q HN 0.621 nan 8.270 nan 0.000 0.428 18 E N 0.159 120.340 120.200 -0.032 0.000 2.338 18 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 18 E C 1.851 178.450 176.600 -0.002 0.000 1.007 18 E CA 0.643 57.010 56.400 -0.055 0.000 0.849 18 E CB -0.431 29.231 29.700 -0.062 0.000 0.774 18 E HN 0.122 nan 8.360 nan 0.000 0.506 19 L N 1.289 122.518 121.223 0.010 0.000 1.973 19 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 19 L C 2.425 179.343 176.870 0.080 0.000 1.073 19 L CA 2.241 57.097 54.840 0.027 0.000 0.746 19 L CB -1.005 41.004 42.059 -0.084 0.000 0.891 19 L HN 0.194 nan 8.230 nan 0.000 0.433 20 A N -0.753 122.097 122.820 0.051 0.000 2.019 20 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 20 A C 2.360 179.994 177.584 0.083 0.000 1.164 20 A CA 1.504 53.595 52.037 0.090 0.000 0.644 20 A CB -0.563 18.501 19.000 0.108 0.000 0.805 20 A HN 0.516 nan 8.150 nan 0.000 0.449 21 R N -2.061 118.449 120.500 0.017 0.000 2.090 21 R HA -0.039 4.301 4.340 -0.000 0.000 0.228 21 R C 1.958 178.273 176.300 0.024 0.000 1.110 21 R CA 1.318 57.378 56.100 -0.067 0.000 0.973 21 R CB -0.486 29.547 30.300 -0.445 0.000 0.869 21 R HN 0.597 nan 8.270 nan 0.000 0.440 22 F N 1.920 121.821 119.950 -0.082 0.000 2.171 22 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 22 F C 2.201 177.955 175.800 -0.076 0.000 1.090 22 F CA 1.083 59.039 58.000 -0.072 0.000 1.293 22 F CB -0.348 38.601 39.000 -0.085 0.000 1.013 22 F HN -0.039 nan 8.300 nan 0.000 0.486 23 A N 1.048 123.734 122.820 -0.222 0.000 1.877 23 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 23 A C 2.314 179.563 177.584 -0.557 0.000 1.186 23 A CA 1.793 53.618 52.037 -0.353 0.000 0.620 23 A CB -1.038 17.931 19.000 -0.052 0.000 0.822 23 A HN 0.394 nan 8.150 nan 0.000 0.443 24 I N -0.269 120.105 120.570 -0.328 0.000 2.099 24 I HA -0.296 3.874 4.170 -0.000 0.000 0.239 24 I C 2.674 178.630 176.117 -0.269 0.000 1.066 24 I CA 1.964 63.080 61.300 -0.307 0.000 1.324 24 I CB -1.570 36.481 38.000 0.085 0.000 1.037 24 I HN 0.472 nan 8.210 nan 0.000 0.401 25 Q N 0.120 119.839 119.800 -0.134 0.000 2.173 25 Q HA -0.307 4.033 4.340 -0.000 0.000 0.208 25 Q C 1.851 177.675 176.000 -0.293 0.000 0.989 25 Q CA 2.511 58.226 55.803 -0.147 0.000 0.872 25 Q CB -0.216 28.484 28.738 -0.063 0.000 0.909 25 Q HN 0.527 nan 8.270 nan 0.000 0.420 26 D N -1.089 119.018 120.400 -0.489 0.000 2.084 26 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 26 D C 1.637 177.725 176.300 -0.353 0.000 0.985 26 D CA 0.975 54.693 54.000 -0.470 0.000 0.826 26 D CB -0.095 40.332 40.800 -0.621 0.000 0.978 26 D HN 0.283 nan 8.370 nan 0.000 0.456 27 Y N 1.430 121.398 120.300 -0.554 0.000 2.089 27 Y HA -0.216 4.334 4.550 -0.000 0.000 0.282 27 Y C 2.029 177.764 175.900 -0.274 0.000 1.139 27 Y CA 2.067 59.896 58.100 -0.451 0.000 1.123 27 Y CB -0.795 37.191 38.460 -0.790 0.000 0.980 27 Y HN 0.008 nan 8.280 nan 0.000 0.493 28 N N 0.010 118.493 118.700 -0.361 0.000 2.272 28 N HA -0.187 4.552 4.740 -0.000 0.000 0.185 28 N C 1.243 176.577 175.510 -0.293 0.000 1.014 28 N CA 1.288 54.159 53.050 -0.298 0.000 0.870 28 N CB -0.051 38.347 38.487 -0.150 0.000 0.975 28 N HN 0.311 nan 8.380 nan 0.000 0.433 29 K N 0.633 120.875 120.400 -0.265 0.000 2.367 29 K HA 0.129 4.449 4.320 -0.000 0.000 0.194 29 K C 1.185 177.660 176.600 -0.207 0.000 1.027 29 K CA 0.067 56.233 56.287 -0.201 0.000 1.075 29 K CB 0.396 32.809 32.500 -0.145 0.000 0.845 29 K HN 0.186 nan 8.250 nan 0.000 0.529 30 K N 0.214 120.447 120.400 -0.277 0.000 2.444 30 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 30 K C 0.686 177.121 176.600 -0.275 0.000 1.024 30 K CA 0.567 56.713 56.287 -0.234 0.000 1.077 30 K CB 0.419 32.796 32.500 -0.204 0.000 0.833 30 K HN -0.093 nan 8.250 nan 0.000 0.517 31 Q N -0.469 119.102 119.800 -0.382 0.000 2.073 31 Q HA 0.193 4.533 4.340 -0.000 0.000 0.215 31 Q C -0.798 175.069 176.000 -0.222 0.000 0.776 31 Q CA -0.079 55.527 55.803 -0.328 0.000 1.008 31 Q CB 0.716 29.138 28.738 -0.526 0.000 1.196 31 Q HN 0.157 nan 8.270 nan 0.000 0.458 32 N N 0.292 118.877 118.700 -0.192 0.000 2.696 32 N HA -0.297 4.443 4.740 -0.000 0.000 0.254 32 N C 0.507 175.973 175.510 -0.072 0.000 0.988 32 N CA 0.525 53.504 53.050 -0.119 0.000 0.775 32 N CB -0.268 38.170 38.487 -0.081 0.000 0.933 32 N HN 0.397 nan 8.380 nan 0.000 0.539 33 A N 0.329 123.092 122.820 -0.096 0.000 2.121 33 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 33 A C 1.046 178.685 177.584 0.091 0.000 1.154 33 A CA 1.298 53.326 52.037 -0.014 0.000 0.679 33 A CB -0.259 18.727 19.000 -0.023 0.000 0.795 33 A HN 0.732 nan 8.150 nan 0.000 0.458 34 H N -1.951 117.080 119.070 -0.065 0.000 2.827 34 H HA -0.139 4.417 4.556 -0.000 0.000 0.330 34 H C -0.839 174.451 175.328 -0.063 0.000 1.236 34 H CA 1.011 57.020 56.048 -0.064 0.000 1.165 34 H CB -1.837 27.902 29.762 -0.039 0.000 1.532 34 H HN 0.771 nan 8.280 nan 0.000 0.434 35 L N 2.230 123.458 121.223 0.008 0.000 2.482 35 L HA 0.577 4.917 4.340 -0.000 0.000 0.269 35 L C -1.265 175.468 176.870 -0.229 0.000 0.967 35 L CA -0.435 54.388 54.840 -0.028 0.000 0.851 35 L CB 1.764 43.849 42.059 0.043 0.000 1.242 35 L HN 0.139 nan 8.230 nan 0.000 0.404 36 E N 3.969 123.995 120.200 -0.289 0.000 2.227 36 E HA 0.377 4.727 4.350 -0.000 0.000 0.268 36 E C -0.959 175.427 176.600 -0.357 0.000 0.907 36 E CA -0.619 55.386 56.400 -0.659 0.000 0.786 36 E CB 1.577 30.850 29.700 -0.711 0.000 1.191 36 E HN 0.568 nan 8.360 nan 0.000 0.411 37 F N 0.483 120.446 119.950 0.021 0.000 2.549 37 F HA -0.024 4.503 4.527 0.000 0.000 0.400 37 F C 1.089 176.917 175.800 0.046 0.000 1.011 37 F CA -0.384 57.638 58.000 0.036 0.000 1.148 37 F CB -0.360 38.653 39.000 0.022 0.000 0.993 37 F HN 0.081 nan 8.300 nan 0.000 0.540 38 V N 2.046 122.090 119.914 0.216 0.000 2.784 38 V HA 0.139 4.259 4.120 -0.000 0.000 0.231 38 V C 0.123 176.305 176.094 0.147 0.000 1.128 38 V CA 0.886 63.283 62.300 0.161 0.000 1.178 38 V CB 0.291 32.183 31.823 0.114 0.000 0.943 38 V HN 0.908 nan 8.190 nan 0.000 0.500 39 E N -0.214 120.065 120.200 0.132 0.000 2.378 39 E HA 0.321 4.671 4.350 -0.000 0.000 0.283 39 E C -1.784 174.880 176.600 0.107 0.000 0.979 39 E CA -0.852 55.614 56.400 0.109 0.000 0.795 39 E CB 0.730 30.480 29.700 0.083 0.000 1.221 39 E HN 0.166 nan 8.360 nan 0.000 0.428 40 N N 2.231 120.993 118.700 0.104 0.000 2.497 40 N HA 0.179 4.919 4.740 -0.000 0.000 0.268 40 N C 0.333 175.897 175.510 0.090 0.000 1.171 40 N CA -0.150 52.961 53.050 0.102 0.000 0.948 40 N CB 0.847 39.400 38.487 0.110 0.000 1.069 40 N HN 0.562 nan 8.380 nan 0.000 0.460 41 L N 0.521 121.791 121.223 0.079 0.000 2.463 41 L HA 0.267 4.607 4.340 -0.000 0.000 0.219 41 L C 0.420 177.329 176.870 0.065 0.000 1.088 41 L CA 0.307 55.186 54.840 0.065 0.000 0.849 41 L CB -0.041 42.049 42.059 0.052 0.000 1.012 41 L HN 0.455 nan 8.230 nan 0.000 0.468 42 N N -0.254 118.487 118.700 0.069 0.000 2.710 42 N HA 0.431 5.171 4.740 -0.000 0.000 0.257 42 N C -1.616 173.929 175.510 0.058 0.000 1.140 42 N CA -0.362 52.728 53.050 0.067 0.000 0.953 42 N CB 2.214 40.734 38.487 0.054 0.000 1.664 42 N HN -0.148 nan 8.380 nan 0.000 0.497 43 V N -0.905 119.039 119.914 0.050 0.000 2.932 43 V HA 0.752 4.872 4.120 -0.000 0.000 0.307 43 V C -0.675 175.450 176.094 0.052 0.000 1.147 43 V CA -0.776 61.522 62.300 -0.004 0.000 0.951 43 V CB 1.833 33.508 31.823 -0.246 0.000 1.031 43 V HN 0.598 nan 8.190 nan 0.000 0.426 44 K N 2.006 122.489 120.400 0.139 0.000 2.433 44 K HA 0.805 5.124 4.320 -0.000 0.000 0.252 44 K C -1.328 175.454 176.600 0.303 0.000 1.015 44 K CA -0.724 55.697 56.287 0.223 0.000 0.860 44 K CB 3.054 35.714 32.500 0.265 0.000 1.359 44 K HN 1.071 nan 8.250 nan 0.000 0.452 45 E N 0.694 121.046 120.200 0.253 0.000 2.335 45 E HA 0.266 4.616 4.350 -0.000 0.000 0.280 45 E C -1.531 175.149 176.600 0.134 0.000 0.918 45 E CA -0.953 55.497 56.400 0.082 0.000 0.765 45 E CB 2.367 32.072 29.700 0.009 0.000 1.218 45 E HN 0.359 nan 8.360 nan 0.000 0.425 46 Q N 1.969 121.823 119.800 0.090 0.000 2.323 46 Q HA 0.376 4.716 4.340 -0.000 0.000 0.271 46 Q C -1.367 174.663 176.000 0.050 0.000 1.048 46 Q CA -1.044 54.840 55.803 0.136 0.000 0.792 46 Q CB 2.498 31.418 28.738 0.302 0.000 1.280 46 Q HN 0.582 nan 8.270 nan 0.000 0.441 47 V N 5.103 125.055 119.914 0.063 0.000 2.370 47 V HA 0.044 4.164 4.120 -0.000 0.000 0.257 47 V C 0.695 176.844 176.094 0.091 0.000 1.064 47 V CA 0.166 62.509 62.300 0.071 0.000 0.975 47 V CB 0.482 32.350 31.823 0.074 0.000 1.067 47 V HN 0.759 nan 8.190 nan 0.000 0.485 48 V N 4.916 124.898 119.914 0.113 0.000 2.465 48 V HA 0.427 4.547 4.120 -0.000 0.000 0.230 48 V C 1.504 177.697 176.094 0.165 0.000 1.084 48 V CA 1.471 63.845 62.300 0.123 0.000 1.092 48 V CB 0.885 32.778 31.823 0.116 0.000 0.730 48 V HN 0.816 nan 8.190 nan 0.000 0.491 49 A N -1.828 121.158 122.820 0.277 0.000 2.579 49 A HA 0.763 5.083 4.320 -0.000 0.000 0.254 49 A C 0.362 178.160 177.584 0.355 0.000 0.873 49 A CA 0.806 53.027 52.037 0.307 0.000 1.106 49 A CB 0.174 19.367 19.000 0.322 0.000 1.222 49 A HN 1.338 nan 8.150 nan 0.000 0.470 50 G N -0.427 108.551 108.800 0.296 0.000 2.458 50 G HA2 0.377 4.337 3.960 -0.000 0.000 0.066 50 G HA3 0.377 4.337 3.960 -0.000 0.000 0.066 50 G C -1.567 173.409 174.900 0.126 0.000 0.986 50 G CA 0.123 45.344 45.100 0.201 0.000 1.131 50 G HN 0.464 nan 8.290 nan 0.000 0.453 51 I N 0.631 121.193 120.570 -0.014 0.000 2.865 51 I HA 0.735 4.905 4.170 -0.000 0.000 0.302 51 I C -0.355 175.625 176.117 -0.228 0.000 1.140 51 I CA -0.495 60.712 61.300 -0.154 0.000 1.021 51 I CB 2.310 40.119 38.000 -0.318 0.000 1.233 51 I HN 0.406 nan 8.210 nan 0.000 0.427 52 M N 4.283 123.675 119.600 -0.346 0.000 2.259 52 M HA 0.447 4.926 4.480 -0.000 0.000 0.304 52 M C -1.859 174.017 176.300 -0.707 0.000 1.019 52 M CA -0.556 54.508 55.300 -0.393 0.000 0.922 52 M CB 1.812 34.256 32.600 -0.261 0.000 1.600 52 M HN 0.419 nan 8.290 nan 0.000 0.433 53 Y N 2.915 123.029 120.300 -0.310 0.000 2.331 53 Y HA 0.376 4.925 4.550 -0.000 0.000 0.338 53 Y C -0.865 174.823 175.900 -0.353 0.000 0.992 53 Y CA -0.461 57.466 58.100 -0.289 0.000 1.121 53 Y CB 0.919 39.271 38.460 -0.179 0.000 1.184 53 Y HN 0.395 nan 8.280 nan 0.000 0.469 54 Y N 4.261 124.652 120.300 0.151 0.000 2.595 54 Y HA 0.488 5.037 4.550 -0.000 0.000 0.336 54 Y C -0.323 175.612 175.900 0.059 0.000 0.996 54 Y CA -0.788 57.362 58.100 0.083 0.000 1.260 54 Y CB 0.263 38.751 38.460 0.047 0.000 1.108 54 Y HN 0.387 nan 8.280 nan 0.000 0.509 55 I N 3.031 123.696 120.570 0.158 0.000 2.382 55 I HA 0.308 4.478 4.170 -0.000 0.000 0.286 55 I C -0.256 175.909 176.117 0.080 0.000 1.002 55 I CA -0.517 60.840 61.300 0.095 0.000 1.135 55 I CB 1.586 39.626 38.000 0.068 0.000 1.288 55 I HN 0.395 nan 8.210 nan 0.000 0.448 56 T N 7.762 122.354 114.554 0.064 0.000 2.743 56 T HA 0.535 4.885 4.350 -0.000 0.000 0.292 56 T C -0.220 174.516 174.700 0.060 0.000 0.972 56 T CA -0.476 61.650 62.100 0.043 0.000 0.967 56 T CB 0.564 69.446 68.868 0.024 0.000 0.926 56 T HN 0.320 nan 8.240 nan 0.000 0.459 57 L N 0.927 122.197 121.223 0.079 0.000 2.309 57 L HA 1.054 5.394 4.340 -0.000 0.000 0.261 57 L C -0.680 176.269 176.870 0.132 0.000 1.021 57 L CA -1.594 53.314 54.840 0.112 0.000 0.823 57 L CB 0.856 43.004 42.059 0.149 0.000 1.366 57 L HN 0.565 nan 8.230 nan 0.000 0.423 58 A N 0.777 123.679 122.820 0.137 0.000 2.331 58 A HA 0.967 5.286 4.320 -0.000 0.000 0.320 58 A C -0.412 177.278 177.584 0.176 0.000 1.138 58 A CA 0.040 52.164 52.037 0.145 0.000 0.790 58 A CB 1.266 20.323 19.000 0.094 0.000 1.206 58 A HN 1.659 nan 8.150 nan 0.000 0.470 59 A N 1.156 124.105 122.820 0.215 0.000 2.566 59 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 59 A C -0.420 177.271 177.584 0.179 0.000 1.059 59 A CA -0.102 52.042 52.037 0.179 0.000 0.691 59 A CB 1.098 20.193 19.000 0.157 0.000 1.282 59 A HN 1.213 nan 8.150 nan 0.000 0.401 60 T N 0.679 115.295 114.554 0.102 0.000 2.806 60 T HA 0.495 4.845 4.350 -0.000 0.000 0.290 60 T C -0.455 174.301 174.700 0.093 0.000 0.966 60 T CA 0.038 62.197 62.100 0.098 0.000 1.060 60 T CB 0.307 69.215 68.868 0.066 0.000 0.927 60 T HN 0.732 nan 8.240 nan 0.000 0.485 61 D N 2.748 123.224 120.400 0.127 0.000 2.217 61 D HA 0.235 4.875 4.640 -0.000 0.000 0.248 61 D C -0.340 176.006 176.300 0.077 0.000 1.008 61 D CA -0.660 53.419 54.000 0.130 0.000 0.914 61 D CB 1.139 42.052 40.800 0.188 0.000 1.182 61 D HN 0.588 nan 8.370 nan 0.000 0.451 62 D N 2.168 122.600 120.400 0.053 0.000 2.503 62 D HA 0.193 4.833 4.640 -0.000 0.000 0.280 62 D C -0.021 176.233 176.300 -0.077 0.000 1.405 62 D CA 1.115 55.051 54.000 -0.107 0.000 1.049 62 D CB -0.290 40.412 40.800 -0.163 0.000 1.127 62 D HN 0.525 nan 8.370 nan 0.000 0.551 63 A N 2.750 125.526 122.820 -0.073 0.000 2.454 63 A HA 0.327 4.647 4.320 -0.000 0.000 0.219 63 A C 1.593 179.169 177.584 -0.014 0.000 2.875 63 A CA 0.298 52.310 52.037 -0.042 0.000 1.571 63 A CB -1.238 17.752 19.000 -0.017 0.000 0.160 63 A HN 1.480 nan 8.150 nan 0.000 0.550 64 G N -0.387 108.415 108.800 0.003 0.000 2.153 64 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.252 64 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.252 64 G C -0.118 174.799 174.900 0.027 0.000 0.994 64 G CA 0.921 46.035 45.100 0.024 0.000 0.698 64 G HN 0.795 nan 8.290 nan 0.000 0.521 65 K N 0.390 120.807 120.400 0.029 0.000 2.240 65 K HA 0.415 4.734 4.320 -0.000 0.000 0.271 65 K C 0.122 176.752 176.600 0.049 0.000 1.018 65 K CA -0.895 55.409 56.287 0.028 0.000 0.874 65 K CB 1.426 33.936 32.500 0.017 0.000 1.098 65 K HN 0.117 nan 8.250 nan 0.000 0.458 66 K N 2.612 123.038 120.400 0.045 0.000 2.079 66 K HA 0.058 4.378 4.320 -0.000 0.000 0.255 66 K C 0.065 176.695 176.600 0.050 0.000 1.114 66 K CA 0.261 56.585 56.287 0.061 0.000 1.056 66 K CB -0.114 32.414 32.500 0.048 0.000 1.176 66 K HN 0.220 nan 8.250 nan 0.000 0.353 67 K N 1.995 122.451 120.400 0.092 0.000 2.154 67 K HA 0.332 4.652 4.320 -0.000 0.000 0.264 67 K C -0.118 176.470 176.600 -0.020 0.000 1.008 67 K CA -0.679 55.600 56.287 -0.012 0.000 0.937 67 K CB 0.870 33.367 32.500 -0.005 0.000 1.002 67 K HN 0.226 nan 8.250 nan 0.000 0.469 68 I N 2.507 122.929 120.570 -0.246 0.000 2.377 68 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 68 I C -0.867 174.983 176.117 -0.444 0.000 0.987 68 I CA -0.378 60.822 61.300 -0.168 0.000 1.185 68 I CB 0.764 38.698 38.000 -0.111 0.000 1.341 68 I HN 0.424 nan 8.210 nan 0.000 0.455 69 Y N 3.746 123.944 120.300 -0.170 0.000 2.570 69 Y HA 0.639 5.189 4.550 -0.000 0.000 0.345 69 Y C -0.237 175.465 175.900 -0.330 0.000 1.014 69 Y CA -1.100 56.775 58.100 -0.376 0.000 1.063 69 Y CB 1.858 39.940 38.460 -0.630 0.000 1.272 69 Y HN 0.319 nan 8.280 nan 0.000 0.477 70 K N 1.476 121.714 120.400 -0.271 0.000 2.450 70 K HA 0.832 5.152 4.320 -0.000 0.000 0.257 70 K C -1.518 174.971 176.600 -0.184 0.000 0.953 70 K CA -0.300 55.895 56.287 -0.153 0.000 0.844 70 K CB 1.103 33.542 32.500 -0.102 0.000 1.103 70 K HN 0.724 nan 8.250 nan 0.000 0.429 71 A N 4.034 126.858 122.820 0.006 0.000 2.354 71 A HA 0.725 5.045 4.320 -0.000 0.000 0.321 71 A C -1.154 176.513 177.584 0.138 0.000 1.125 71 A CA -0.814 51.325 52.037 0.171 0.000 0.799 71 A CB 0.973 20.206 19.000 0.388 0.000 1.293 71 A HN 0.684 nan 8.150 nan 0.000 0.452 72 K N 1.412 121.895 120.400 0.137 0.000 2.579 72 K HA 0.539 4.859 4.320 -0.000 0.000 0.250 72 K C -1.652 175.003 176.600 0.092 0.000 0.952 72 K CA 0.041 56.362 56.287 0.057 0.000 0.857 72 K CB 1.671 34.191 32.500 0.035 0.000 1.123 72 K HN 0.616 nan 8.250 nan 0.000 0.433 73 I N 2.387 123.021 120.570 0.106 0.000 2.410 73 I HA 0.251 4.420 4.170 -0.000 0.000 0.286 73 I C -0.695 175.549 176.117 0.212 0.000 1.009 73 I CA -0.933 60.479 61.300 0.186 0.000 1.111 73 I CB 0.898 39.031 38.000 0.222 0.000 1.262 73 I HN 0.538 nan 8.210 nan 0.000 0.443 74 W N 8.321 129.625 121.300 0.007 0.000 2.304 74 W HA 0.523 5.183 4.660 -0.000 0.000 0.313 74 W C -1.137 175.407 176.519 0.041 0.000 1.323 74 W CA -0.371 56.972 57.345 -0.004 0.000 1.223 74 W CB 0.750 30.242 29.460 0.053 0.000 1.237 74 W HN 0.139 nan 8.180 nan 0.000 0.535 75 V N 7.319 127.104 119.914 -0.215 0.000 2.686 75 V HA 0.312 4.432 4.120 -0.000 0.000 0.306 75 V C -0.563 175.253 176.094 -0.464 0.000 1.065 75 V CA -1.331 60.811 62.300 -0.263 0.000 0.894 75 V CB 2.070 33.922 31.823 0.048 0.000 1.004 75 V HN 0.345 nan 8.190 nan 0.000 0.424 76 K N 3.634 123.695 120.400 -0.565 0.000 2.484 76 K HA 0.362 4.682 4.320 -0.000 0.000 0.226 76 K C 0.492 176.650 176.600 -0.737 0.000 1.031 76 K CA -0.493 55.249 56.287 -0.909 0.000 1.026 76 K CB 1.352 33.105 32.500 -1.245 0.000 1.412 76 K HN 0.549 nan 8.250 nan 0.000 0.492 77 E N 1.504 121.447 120.200 -0.429 0.000 2.160 77 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 77 E C 1.305 177.868 176.600 -0.061 0.000 0.991 77 E CA 1.275 57.592 56.400 -0.139 0.000 0.810 77 E CB 0.130 29.871 29.700 0.068 0.000 0.742 77 E HN 0.691 nan 8.360 nan 0.000 0.466 78 W N 0.455 121.740 121.300 -0.026 0.000 2.825 78 W HA 0.067 4.727 4.660 0.000 0.000 0.243 78 W C 0.582 177.081 176.519 -0.033 0.000 1.293 78 W CA 0.258 57.587 57.345 -0.027 0.000 1.403 78 W CB -0.453 28.991 29.460 -0.027 0.000 1.134 78 W HN 0.057 nan 8.180 nan 0.000 0.666 79 E N 0.326 120.427 120.200 -0.165 0.000 2.693 79 E HA 0.034 4.383 4.350 -0.000 0.000 0.214 79 E C -0.634 175.914 176.600 -0.087 0.000 0.990 79 E CA -0.006 56.320 56.400 -0.122 0.000 1.047 79 E CB 0.030 29.574 29.700 -0.261 0.000 1.039 79 E HN 0.032 nan 8.360 nan 0.000 0.475 80 D N -0.136 120.205 120.400 -0.100 0.000 3.039 80 D HA -0.241 4.399 4.640 -0.000 0.000 0.222 80 D C -0.490 175.726 176.300 -0.141 0.000 1.179 80 D CA 0.623 54.554 54.000 -0.114 0.000 0.880 80 D CB -1.423 39.321 40.800 -0.092 0.000 1.115 80 D HN 0.293 nan 8.370 nan 0.000 0.416 81 F N 1.598 121.330 119.950 -0.362 0.000 2.471 81 F HA 0.166 4.692 4.527 -0.000 0.000 0.365 81 F C 0.768 176.353 175.800 -0.358 0.000 1.095 81 F CA -0.196 57.570 58.000 -0.391 0.000 1.174 81 F CB 0.414 39.074 39.000 -0.566 0.000 1.105 81 F HN -0.199 nan 8.300 nan 0.000 0.535 82 K N 5.791 125.734 120.400 -0.761 0.000 2.521 82 K HA 0.399 4.718 4.320 -0.000 0.000 0.248 82 K C -1.385 174.883 176.600 -0.554 0.000 0.978 82 K CA -0.999 54.954 56.287 -0.557 0.000 0.947 82 K CB 1.774 33.823 32.500 -0.752 0.000 1.165 82 K HN 0.516 nan 8.250 nan 0.000 0.445 83 K N 2.678 122.876 120.400 -0.336 0.000 2.507 83 K HA 0.228 4.548 4.320 -0.000 0.000 0.252 83 K C -1.325 175.366 176.600 0.152 0.000 0.943 83 K CA -0.764 55.466 56.287 -0.095 0.000 0.808 83 K CB 1.944 34.449 32.500 0.008 0.000 1.142 83 K HN 0.414 nan 8.250 nan 0.000 0.426 84 V N 6.150 126.144 119.914 0.134 0.000 2.353 84 V HA 0.035 4.155 4.120 -0.000 0.000 0.264 84 V C 1.222 177.391 176.094 0.126 0.000 1.049 84 V CA -0.342 62.033 62.300 0.125 0.000 0.896 84 V CB 0.774 32.621 31.823 0.039 0.000 1.025 84 V HN 0.770 nan 8.190 nan 0.000 0.475 85 V N 1.686 121.680 119.914 0.134 0.000 3.129 85 V HA 0.287 4.407 4.120 -0.000 0.000 0.259 85 V C 0.571 176.722 176.094 0.095 0.000 1.116 85 V CA 1.015 63.371 62.300 0.095 0.000 1.127 85 V CB -0.197 31.654 31.823 0.047 0.000 0.742 85 V HN 0.858 nan 8.190 nan 0.000 0.474 86 E N -0.935 119.341 120.200 0.126 0.000 2.375 86 E HA 0.532 4.882 4.350 -0.000 0.000 0.280 86 E C -2.209 174.530 176.600 0.233 0.000 0.972 86 E CA -0.810 55.676 56.400 0.144 0.000 0.782 86 E CB 2.516 32.274 29.700 0.098 0.000 1.229 86 E HN 0.188 nan 8.360 nan 0.000 0.439 87 F N 3.383 123.360 119.950 0.046 0.000 2.915 87 F HA 0.488 5.015 4.527 -0.000 0.000 0.350 87 F C -1.692 174.118 175.800 0.016 0.000 1.248 87 F CA -0.424 57.590 58.000 0.023 0.000 1.084 87 F CB 1.287 40.287 39.000 0.001 0.000 1.391 87 F HN 0.266 nan 8.300 nan 0.000 0.548 88 K N 5.627 125.806 120.400 -0.368 0.000 2.535 88 K HA 0.499 4.819 4.320 -0.000 0.000 0.250 88 K C -1.678 174.741 176.600 -0.302 0.000 0.948 88 K CA -0.642 55.517 56.287 -0.214 0.000 0.796 88 K CB 1.833 34.280 32.500 -0.089 0.000 1.216 88 K HN 0.707 nan 8.250 nan 0.000 0.432 89 L N 4.290 125.339 121.223 -0.291 0.000 2.525 89 L HA 0.262 4.602 4.340 -0.000 0.000 0.278 89 L C -0.685 175.965 176.870 -0.366 0.000 1.218 89 L CA 0.365 54.868 54.840 -0.561 0.000 0.878 89 L CB 0.458 42.211 42.059 -0.510 0.000 1.127 89 L HN 0.466 nan 8.230 nan 0.000 0.492 90 V N 0.000 119.688 119.914 -0.376 0.000 2.409 90 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 90 V CA 0.000 62.165 62.300 -0.224 0.000 1.235 90 V CB 0.000 31.720 31.823 -0.172 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556