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_A 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 3.959 3.960 -0.001 0.000 0.244 4 G C 0.000 174.928 174.900 0.047 0.000 0.946 4 G CA 0.000 45.121 45.100 0.035 0.000 0.502 5 I N 2.082 122.679 120.570 0.045 0.000 2.379 5 I HA 0.283 4.452 4.170 -0.001 0.000 0.290 5 I C -0.017 176.127 176.117 0.044 0.000 1.063 5 I CA -0.350 60.985 61.300 0.058 0.000 1.351 5 I CB 1.455 39.471 38.000 0.028 0.000 1.410 5 I HN -0.187 nan 8.210 nan 0.000 0.505 6 V N 6.931 126.880 119.914 0.058 0.000 2.435 6 V HA 0.244 4.364 4.120 -0.001 0.000 0.290 6 V C -0.027 176.101 176.094 0.056 0.000 1.030 6 V CA -0.878 61.452 62.300 0.051 0.000 0.881 6 V CB 1.712 33.568 31.823 0.055 0.000 0.983 6 V HN 0.639 nan 8.190 nan 0.000 0.445 7 N N 2.632 121.355 118.700 0.039 0.000 2.497 7 N HA 0.304 5.043 4.740 -0.001 0.000 0.268 7 N C -0.355 175.170 175.510 0.026 0.000 1.171 7 N CA -0.177 52.889 53.050 0.027 0.000 0.948 7 N CB 1.319 39.815 38.487 0.014 0.000 1.069 7 N HN 0.618 nan 8.380 nan 0.000 0.460 8 V N 1.499 121.407 119.914 -0.010 0.000 2.432 8 V HA 0.422 4.541 4.120 -0.001 0.000 0.275 8 V C -1.472 174.609 176.094 -0.020 0.000 1.043 8 V CA -1.369 60.925 62.300 -0.009 0.000 0.925 8 V CB 1.563 33.322 31.823 -0.107 0.000 0.985 8 V HN 0.612 nan 8.190 nan 0.000 0.466 9 P HA -0.101 nan 4.420 nan 0.000 0.218 9 P C 0.513 177.844 177.300 0.051 0.000 1.149 9 P CA 1.250 64.378 63.100 0.047 0.000 0.817 9 P CB 0.156 31.894 31.700 0.062 0.000 0.785 10 N N -0.093 118.664 118.700 0.094 0.000 3.114 10 N HA 0.208 4.947 4.740 -0.001 0.000 0.289 10 N C -1.904 173.686 175.510 0.134 0.000 1.519 10 N CA -1.890 51.233 53.050 0.121 0.000 1.026 10 N CB 0.599 39.182 38.487 0.161 0.000 1.306 10 N HN -0.100 nan 8.380 nan 0.000 0.495 11 P HA -0.049 nan 4.420 nan 0.000 0.225 11 P C 0.001 177.322 177.300 0.036 0.000 1.148 11 P CA 1.127 64.161 63.100 -0.109 0.000 0.779 11 P CB 0.206 31.854 31.700 -0.087 0.000 0.780 12 N N -1.724 117.037 118.700 0.101 0.000 2.398 12 N HA 0.001 4.740 4.740 -0.001 0.000 0.188 12 N C 0.482 176.077 175.510 0.142 0.000 1.122 12 N CA -0.160 52.956 53.050 0.109 0.000 0.866 12 N CB -0.430 38.098 38.487 0.068 0.000 0.970 12 N HN 0.075 nan 8.380 nan 0.000 0.462 13 N N -0.253 118.586 118.700 0.232 0.000 2.381 13 N HA -0.000 4.739 4.740 -0.001 0.000 0.241 13 N C 1.012 176.530 175.510 0.014 0.000 1.279 13 N CA 0.364 53.482 53.050 0.114 0.000 0.896 13 N CB 0.593 39.136 38.487 0.094 0.000 1.118 13 N HN -0.022 nan 8.380 nan 0.000 0.438 14 T N 0.805 115.321 114.554 -0.064 0.000 2.680 14 T HA -0.263 4.087 4.350 -0.001 0.000 0.268 14 T C 1.649 176.254 174.700 -0.160 0.000 1.033 14 T CA 1.327 63.366 62.100 -0.101 0.000 1.152 14 T CB -0.192 68.614 68.868 -0.104 0.000 0.859 14 T HN 0.500 nan 8.240 nan 0.000 0.452 15 K N 0.409 120.628 120.400 -0.301 0.000 2.025 15 K HA -0.043 4.276 4.320 -0.001 0.000 0.207 15 K C 2.102 178.502 176.600 -0.333 0.000 1.049 15 K CA 1.299 57.346 56.287 -0.401 0.000 0.933 15 K CB -0.356 31.754 32.500 -0.650 0.000 0.714 15 K HN 0.449 nan 8.250 nan 0.000 0.438 16 F N 1.502 121.369 119.950 -0.139 0.000 2.171 16 F HA -0.174 4.353 4.527 0.000 0.000 0.300 16 F C 2.654 178.387 175.800 -0.112 0.000 1.090 16 F CA 0.918 58.814 58.000 -0.174 0.000 1.293 16 F CB -0.063 38.853 39.000 -0.140 0.000 1.013 16 F HN 0.141 nan 8.300 nan 0.000 0.486 17 Q N 0.196 120.052 119.800 0.093 0.000 2.167 17 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 17 Q C 1.922 177.909 176.000 -0.022 0.000 0.970 17 Q CA 1.197 57.013 55.803 0.023 0.000 0.855 17 Q CB -0.230 28.499 28.738 -0.015 0.000 0.911 17 Q HN 0.551 nan 8.270 nan 0.000 0.438 18 E N 0.252 120.419 120.200 -0.055 0.000 2.150 18 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 18 E C 1.827 178.429 176.600 0.003 0.000 0.985 18 E CA 0.505 56.871 56.400 -0.056 0.000 0.814 18 E CB 0.099 29.740 29.700 -0.098 0.000 0.752 18 E HN 0.141 nan 8.360 nan 0.000 0.466 19 L N 1.000 122.229 121.223 0.009 0.000 1.970 19 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 19 L C 2.410 179.358 176.870 0.129 0.000 1.071 19 L CA 2.122 57.015 54.840 0.088 0.000 0.751 19 L CB -1.280 40.807 42.059 0.045 0.000 0.889 19 L HN 0.074 nan 8.230 nan 0.000 0.432 20 A N -0.940 121.921 122.820 0.069 0.000 1.892 20 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 20 A C 2.507 180.088 177.584 -0.005 0.000 1.188 20 A CA 2.086 54.147 52.037 0.040 0.000 0.631 20 A CB -0.588 18.447 19.000 0.058 0.000 0.822 20 A HN 0.369 nan 8.150 nan 0.000 0.447 21 R N -2.064 118.445 120.500 0.014 0.000 2.096 21 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 21 R C 1.973 178.284 176.300 0.019 0.000 1.127 21 R CA 1.562 57.666 56.100 0.006 0.000 0.968 21 R CB -0.441 29.846 30.300 -0.021 0.000 0.861 21 R HN 0.637 nan 8.270 nan 0.000 0.440 22 F N 1.094 120.987 119.950 -0.095 0.000 2.102 22 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 22 F C 2.072 177.786 175.800 -0.142 0.000 1.105 22 F CA 1.359 59.295 58.000 -0.106 0.000 1.239 22 F CB -0.655 38.283 39.000 -0.103 0.000 0.991 22 F HN -0.019 nan 8.300 nan 0.000 0.474 23 A N 1.049 123.601 122.820 -0.447 0.000 1.908 23 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 23 A C 2.371 179.512 177.584 -0.739 0.000 1.181 23 A CA 2.070 53.696 52.037 -0.685 0.000 0.627 23 A CB -1.271 17.426 19.000 -0.506 0.000 0.818 23 A HN 0.531 nan 8.150 nan 0.000 0.445 24 I N -0.678 119.575 120.570 -0.529 0.000 2.315 24 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 24 I C 2.776 178.762 176.117 -0.219 0.000 1.117 24 I CA 1.609 62.657 61.300 -0.422 0.000 1.404 24 I CB -0.528 37.354 38.000 -0.197 0.000 1.071 24 I HN 0.551 nan 8.210 nan 0.000 0.419 25 Q N 1.353 121.052 119.800 -0.168 0.000 2.077 25 Q HA -0.326 4.014 4.340 -0.001 0.000 0.206 25 Q C 1.790 177.715 176.000 -0.125 0.000 0.989 25 Q CA 2.622 58.371 55.803 -0.089 0.000 0.853 25 Q CB -0.149 28.568 28.738 -0.036 0.000 0.907 25 Q HN 0.484 nan 8.270 nan 0.000 0.418 26 D N -1.015 119.222 120.400 -0.273 0.000 2.144 26 D HA -0.201 4.438 4.640 -0.001 0.000 0.200 26 D C 1.780 177.988 176.300 -0.153 0.000 0.978 26 D CA 1.185 55.026 54.000 -0.265 0.000 0.833 26 D CB -0.275 40.235 40.800 -0.483 0.000 0.961 26 D HN 0.440 nan 8.370 nan 0.000 0.470 27 Y N 0.910 121.025 120.300 -0.309 0.000 2.163 27 Y HA -0.199 4.350 4.550 -0.001 0.000 0.288 27 Y C 1.996 177.846 175.900 -0.085 0.000 1.136 27 Y CA 1.755 59.756 58.100 -0.164 0.000 1.147 27 Y CB -0.411 37.956 38.460 -0.156 0.000 0.987 27 Y HN -0.046 nan 8.280 nan 0.000 0.509 28 N N 0.777 119.550 118.700 0.123 0.000 2.021 28 N HA -0.243 4.496 4.740 -0.001 0.000 0.198 28 N C 1.764 177.236 175.510 -0.063 0.000 1.041 28 N CA 1.950 55.033 53.050 0.055 0.000 0.862 28 N CB -0.626 37.901 38.487 0.067 0.000 1.048 28 N HN 0.181 nan 8.380 nan 0.000 0.427 29 K N 0.990 121.355 120.400 -0.059 0.000 2.439 29 K HA 0.027 4.346 4.320 -0.001 0.000 0.197 29 K C 1.506 178.043 176.600 -0.105 0.000 1.041 29 K CA 0.908 57.153 56.287 -0.069 0.000 0.970 29 K CB 0.085 32.558 32.500 -0.046 0.000 0.773 29 K HN -0.026 nan 8.250 nan 0.000 0.479 30 K N -0.068 120.237 120.400 -0.159 0.000 2.079 30 K HA 0.104 4.423 4.320 -0.001 0.000 0.214 30 K C 1.276 177.728 176.600 -0.247 0.000 1.024 30 K CA 1.034 57.213 56.287 -0.180 0.000 0.948 30 K CB -0.192 32.200 32.500 -0.179 0.000 0.830 30 K HN -0.133 nan 8.250 nan 0.000 0.452 31 Q N 1.042 120.570 119.800 -0.454 0.000 2.452 31 Q HA 0.067 4.406 4.340 -0.001 0.000 0.214 31 Q C -0.830 175.001 176.000 -0.282 0.000 0.966 31 Q CA 0.358 55.910 55.803 -0.418 0.000 0.964 31 Q CB -0.668 27.653 28.738 -0.694 0.000 0.992 31 Q HN 0.377 nan 8.270 nan 0.000 0.517 32 N N -0.895 117.677 118.700 -0.214 0.000 2.746 32 N HA -0.228 4.512 4.740 -0.001 0.000 0.250 32 N C -1.683 173.736 175.510 -0.151 0.000 1.055 32 N CA 0.730 53.693 53.050 -0.144 0.000 0.699 32 N CB -0.774 37.647 38.487 -0.110 0.000 0.919 32 N HN 0.315 nan 8.380 nan 0.000 0.548 33 A N 1.042 123.778 122.820 -0.140 0.000 2.530 33 A HA 0.375 4.694 4.320 -0.001 0.000 0.297 33 A C -0.973 176.604 177.584 -0.010 0.000 1.059 33 A CA -0.718 51.233 52.037 -0.143 0.000 0.782 33 A CB 0.733 19.722 19.000 -0.019 0.000 1.301 33 A HN 0.461 nan 8.150 nan 0.000 0.394 34 H N 2.505 121.616 119.070 0.067 0.000 2.723 34 H HA 0.627 5.183 4.556 -0.001 0.000 0.294 34 H C -0.823 174.525 175.328 0.032 0.000 1.079 34 H CA -0.371 55.706 56.048 0.050 0.000 1.411 34 H CB 0.465 30.239 29.762 0.020 0.000 1.439 34 H HN 0.488 nan 8.280 nan 0.000 0.474 35 L N 2.273 123.583 121.223 0.145 0.000 2.334 35 L HA 0.360 4.699 4.340 -0.001 0.000 0.272 35 L C 0.399 177.251 176.870 -0.031 0.000 1.020 35 L CA -0.948 53.913 54.840 0.034 0.000 0.812 35 L CB 2.056 44.068 42.059 -0.078 0.000 1.264 35 L HN 0.585 nan 8.230 nan 0.000 0.439 36 E N 1.645 121.779 120.200 -0.111 0.000 2.130 36 E HA 0.099 4.448 4.350 -0.001 0.000 0.284 36 E C 0.440 176.890 176.600 -0.250 0.000 1.018 36 E CA -0.441 55.787 56.400 -0.287 0.000 0.817 36 E CB 0.946 30.385 29.700 -0.435 0.000 1.078 36 E HN 0.544 nan 8.360 nan 0.000 0.396 37 F N 3.068 123.007 119.950 -0.018 0.000 2.229 37 F HA -0.368 4.158 4.527 -0.001 0.000 0.297 37 F C 1.248 177.050 175.800 0.004 0.000 1.020 37 F CA 0.860 58.851 58.000 -0.015 0.000 1.362 37 F CB -1.684 37.309 39.000 -0.013 0.000 1.107 37 F HN 0.278 nan 8.300 nan 0.000 0.532 38 V N 0.072 120.108 119.914 0.203 0.000 2.408 38 V HA -0.448 3.671 4.120 -0.001 0.000 0.229 38 V C 1.143 177.408 176.094 0.285 0.000 1.002 38 V CA 2.768 65.207 62.300 0.232 0.000 1.104 38 V CB -1.325 30.548 31.823 0.084 0.000 0.895 38 V HN 0.978 nan 8.190 nan 0.000 0.495 39 E N -0.643 119.664 120.200 0.177 0.000 2.401 39 E HA 0.167 4.516 4.350 -0.001 0.000 0.276 39 E C -1.351 175.310 176.600 0.102 0.000 1.184 39 E CA -0.497 55.983 56.400 0.133 0.000 0.902 39 E CB -0.006 29.757 29.700 0.105 0.000 1.356 39 E HN 0.610 nan 8.360 nan 0.000 0.420 40 N N 0.676 119.426 118.700 0.084 0.000 2.475 40 N HA 0.164 4.903 4.740 -0.001 0.000 0.267 40 N C 0.517 176.059 175.510 0.053 0.000 1.169 40 N CA -0.227 52.865 53.050 0.069 0.000 0.947 40 N CB 0.781 39.300 38.487 0.053 0.000 1.061 40 N HN 0.224 nan 8.380 nan 0.000 0.466 41 L N 1.764 123.017 121.223 0.050 0.000 2.253 41 L HA 0.186 4.525 4.340 -0.001 0.000 0.205 41 L C 0.456 177.339 176.870 0.021 0.000 1.078 41 L CA 1.007 55.869 54.840 0.036 0.000 0.805 41 L CB -0.412 41.670 42.059 0.037 0.000 0.963 41 L HN 0.605 nan 8.230 nan 0.000 0.459 42 N N -1.766 116.945 118.700 0.019 0.000 2.598 42 N HA 0.498 5.237 4.740 -0.001 0.000 0.263 42 N C -1.814 173.689 175.510 -0.012 0.000 1.254 42 N CA -0.326 52.724 53.050 -0.000 0.000 0.863 42 N CB 2.241 40.734 38.487 0.011 0.000 1.586 42 N HN -0.330 nan 8.380 nan 0.000 0.491 43 V N 2.179 122.058 119.914 -0.058 0.000 2.532 43 V HA 0.450 4.569 4.120 -0.001 0.000 0.294 43 V C -0.505 175.585 176.094 -0.006 0.000 1.036 43 V CA -0.747 61.501 62.300 -0.086 0.000 0.876 43 V CB 1.441 33.023 31.823 -0.401 0.000 1.012 43 V HN 0.535 nan 8.190 nan 0.000 0.432 44 K N 2.897 123.385 120.400 0.147 0.000 2.156 44 K HA 0.671 4.991 4.320 -0.001 0.000 0.250 44 K C -0.573 176.202 176.600 0.291 0.000 0.955 44 K CA -0.759 55.642 56.287 0.189 0.000 0.855 44 K CB 2.513 35.115 32.500 0.170 0.000 1.101 44 K HN 0.685 nan 8.250 nan 0.000 0.434 45 E N 2.397 122.704 120.200 0.178 0.000 2.238 45 E HA 0.190 4.539 4.350 -0.001 0.000 0.267 45 E C -1.638 174.998 176.600 0.060 0.000 0.887 45 E CA -0.471 55.941 56.400 0.020 0.000 0.769 45 E CB 2.042 31.742 29.700 0.000 0.000 1.187 45 E HN 0.583 nan 8.360 nan 0.000 0.416 46 Q N 2.915 122.712 119.800 -0.005 0.000 2.284 46 Q HA 0.302 4.641 4.340 -0.001 0.000 0.269 46 Q C -1.549 174.460 176.000 0.015 0.000 1.026 46 Q CA -0.748 55.094 55.803 0.066 0.000 0.831 46 Q CB 2.179 31.043 28.738 0.211 0.000 1.322 46 Q HN 0.400 nan 8.270 nan 0.000 0.419 47 V N 4.625 124.560 119.914 0.035 0.000 2.381 47 V HA 0.097 4.216 4.120 -0.001 0.000 0.257 47 V C 0.665 176.806 176.094 0.078 0.000 1.057 47 V CA 0.077 62.406 62.300 0.049 0.000 1.013 47 V CB 0.229 32.079 31.823 0.045 0.000 1.069 47 V HN 0.670 nan 8.190 nan 0.000 0.484 48 V N 4.478 124.463 119.914 0.118 0.000 4.522 48 V HA 0.246 4.365 4.120 -0.001 0.000 0.153 48 V C 1.983 178.192 176.094 0.191 0.000 1.321 48 V CA 1.104 63.480 62.300 0.126 0.000 1.373 48 V CB 0.182 32.071 31.823 0.109 0.000 1.448 48 V HN 0.771 nan 8.190 nan 0.000 0.403 49 A N -1.212 121.814 122.820 0.343 0.000 2.030 49 A HA 0.403 4.722 4.320 -0.001 0.000 0.215 49 A C 1.519 179.358 177.584 0.424 0.000 1.164 49 A CA 1.448 53.714 52.037 0.381 0.000 0.697 49 A CB -0.410 18.892 19.000 0.504 0.000 0.827 49 A HN 0.777 nan 8.150 nan 0.000 0.457 50 G N -1.044 108.065 108.800 0.515 0.000 2.543 50 G HA2 0.512 4.472 3.960 -0.001 0.000 0.202 50 G HA3 0.512 4.472 3.960 -0.001 0.000 0.202 50 G C -0.317 174.693 174.900 0.184 0.000 1.897 50 G CA -0.070 45.184 45.100 0.256 0.000 0.726 50 G HN 0.197 nan 8.290 nan 0.000 0.804 51 I N 0.545 121.185 120.570 0.116 0.000 2.610 51 I HA 0.357 4.526 4.170 -0.001 0.000 0.289 51 I C -1.374 174.744 176.117 0.003 0.000 1.163 51 I CA -0.561 60.730 61.300 -0.015 0.000 1.044 51 I CB 2.557 40.441 38.000 -0.194 0.000 1.251 51 I HN 0.265 nan 8.210 nan 0.000 0.424 52 M N 6.660 126.228 119.600 -0.052 0.000 2.180 52 M HA 0.448 4.928 4.480 -0.001 0.000 0.350 52 M C -1.779 174.313 176.300 -0.347 0.000 1.125 52 M CA -0.028 55.192 55.300 -0.133 0.000 1.031 52 M CB 0.532 32.974 32.600 -0.264 0.000 1.623 52 M HN 0.287 nan 8.290 nan 0.000 0.451 53 Y N 4.956 125.185 120.300 -0.119 0.000 2.331 53 Y HA 0.441 4.990 4.550 -0.002 0.000 0.338 53 Y C -1.387 174.477 175.900 -0.060 0.000 0.976 53 Y CA -0.253 57.832 58.100 -0.024 0.000 1.137 53 Y CB 0.972 39.487 38.460 0.092 0.000 1.172 53 Y HN 0.553 nan 8.280 nan 0.000 0.478 54 Y N 4.581 125.033 120.300 0.253 0.000 2.402 54 Y HA 0.514 5.064 4.550 0.000 0.000 0.332 54 Y C -0.377 175.607 175.900 0.140 0.000 0.960 54 Y CA -0.848 57.356 58.100 0.172 0.000 1.228 54 Y CB 0.564 39.093 38.460 0.114 0.000 1.120 54 Y HN 0.351 nan 8.280 nan 0.000 0.491 55 I N 3.473 124.203 120.570 0.268 0.000 2.339 55 I HA 0.314 4.483 4.170 -0.001 0.000 0.290 55 I C -0.288 175.927 176.117 0.162 0.000 0.994 55 I CA -0.664 60.741 61.300 0.174 0.000 1.191 55 I CB 1.440 39.531 38.000 0.151 0.000 1.343 55 I HN 0.494 nan 8.210 nan 0.000 0.458 56 T N 7.614 122.236 114.554 0.112 0.000 2.728 56 T HA 0.575 4.925 4.350 -0.001 0.000 0.296 56 T C -0.239 174.523 174.700 0.104 0.000 0.940 56 T CA -0.524 61.633 62.100 0.095 0.000 1.013 56 T CB 0.432 69.333 68.868 0.055 0.000 0.912 56 T HN 0.419 nan 8.240 nan 0.000 0.484 57 L N 0.627 121.936 121.223 0.143 0.000 2.309 57 L HA 1.049 5.389 4.340 -0.001 0.000 0.261 57 L C -0.708 176.259 176.870 0.161 0.000 1.021 57 L CA -1.520 53.410 54.840 0.149 0.000 0.823 57 L CB 1.480 43.646 42.059 0.178 0.000 1.366 57 L HN 0.559 nan 8.230 nan 0.000 0.423 58 A N 0.717 123.621 122.820 0.139 0.000 2.343 58 A HA 1.004 5.324 4.320 -0.001 0.000 0.316 58 A C -0.421 177.232 177.584 0.115 0.000 1.104 58 A CA 0.094 52.212 52.037 0.134 0.000 0.768 58 A CB 1.120 20.179 19.000 0.099 0.000 1.213 58 A HN 1.424 nan 8.150 nan 0.000 0.456 59 A N 1.286 124.168 122.820 0.104 0.000 2.443 59 A HA 1.022 5.341 4.320 -0.001 0.000 0.278 59 A C -0.092 177.508 177.584 0.026 0.000 1.252 59 A CA -0.099 51.952 52.037 0.022 0.000 0.816 59 A CB 1.257 20.192 19.000 -0.107 0.000 1.369 59 A HN 1.627 nan 8.150 nan 0.000 0.446 60 T N -0.875 113.663 114.554 -0.025 0.000 2.894 60 T HA 0.653 5.002 4.350 -0.001 0.000 0.309 60 T C -1.685 173.017 174.700 0.003 0.000 1.208 60 T CA -0.850 61.245 62.100 -0.009 0.000 1.016 60 T CB 1.690 70.528 68.868 -0.049 0.000 1.192 60 T HN 0.512 nan 8.240 nan 0.000 0.491 61 D N 0.983 121.399 120.400 0.027 0.000 2.228 61 D HA 0.406 5.046 4.640 -0.001 0.000 0.247 61 D C 0.557 176.869 176.300 0.019 0.000 0.995 61 D CA 0.009 54.034 54.000 0.041 0.000 0.903 61 D CB 1.972 42.806 40.800 0.056 0.000 1.205 61 D HN 0.852 nan 8.370 nan 0.000 0.459 62 D N 0.622 121.037 120.400 0.025 0.000 3.793 62 D HA -0.344 4.295 4.640 -0.001 0.000 0.154 62 D C 0.843 177.135 176.300 -0.012 0.000 0.841 62 D CA 2.687 56.694 54.000 0.011 0.000 0.960 62 D CB -0.633 40.175 40.800 0.012 0.000 0.443 62 D HN 0.446 nan 8.370 nan 0.000 0.401 63 A N -0.829 121.982 122.820 -0.014 0.000 3.051 63 A HA 0.476 4.795 4.320 -0.001 0.000 0.187 63 A C 1.773 179.339 177.584 -0.030 0.000 1.690 63 A CA 1.263 53.285 52.037 -0.026 0.000 0.677 63 A CB -1.032 17.958 19.000 -0.017 0.000 1.164 63 A HN 0.902 nan 8.150 nan 0.000 0.473 64 G N 0.440 109.228 108.800 -0.020 0.000 3.882 64 G HA2 0.400 4.360 3.960 -0.001 0.000 0.283 64 G HA3 0.400 4.360 3.960 -0.001 0.000 0.283 64 G C -0.261 174.635 174.900 -0.007 0.000 1.283 64 G CA -0.378 44.711 45.100 -0.018 0.000 1.402 64 G HN 0.259 nan 8.290 nan 0.000 0.618 65 K N 1.784 122.182 120.400 -0.003 0.000 2.229 65 K HA 0.183 4.502 4.320 -0.001 0.000 0.247 65 K C 0.338 176.949 176.600 0.018 0.000 1.117 65 K CA -0.533 55.759 56.287 0.008 0.000 1.036 65 K CB 1.021 33.528 32.500 0.011 0.000 1.654 65 K HN 0.519 nan 8.250 nan 0.000 0.405 66 K N 0.731 121.142 120.400 0.018 0.000 2.276 66 K HA 0.334 4.653 4.320 -0.001 0.000 0.259 66 K C -0.308 176.320 176.600 0.046 0.000 1.001 66 K CA -0.263 56.043 56.287 0.032 0.000 0.927 66 K CB 0.545 33.060 32.500 0.025 0.000 0.969 66 K HN 0.038 nan 8.250 nan 0.000 0.490 67 K N 1.198 121.650 120.400 0.086 0.000 2.578 67 K HA 0.422 4.742 4.320 -0.001 0.000 0.269 67 K C -1.907 174.786 176.600 0.155 0.000 0.941 67 K CA -0.479 55.856 56.287 0.079 0.000 0.847 67 K CB 1.119 33.667 32.500 0.079 0.000 1.397 67 K HN 0.608 nan 8.250 nan 0.000 0.422 68 I N 4.435 125.013 120.570 0.014 0.000 2.312 68 I HA 0.363 4.532 4.170 -0.001 0.000 0.290 68 I C -0.780 175.274 176.117 -0.105 0.000 1.008 68 I CA -0.055 61.267 61.300 0.037 0.000 1.226 68 I CB 0.440 38.435 38.000 -0.008 0.000 1.371 68 I HN 0.501 nan 8.210 nan 0.000 0.468 69 Y N 4.807 125.013 120.300 -0.157 0.000 2.596 69 Y HA 0.625 5.175 4.550 -0.001 0.000 0.326 69 Y C 0.292 176.090 175.900 -0.170 0.000 1.167 69 Y CA -0.904 57.005 58.100 -0.319 0.000 1.246 69 Y CB 1.475 39.512 38.460 -0.705 0.000 1.347 69 Y HN 0.321 nan 8.280 nan 0.000 0.515 70 K N 0.795 121.167 120.400 -0.046 0.000 2.464 70 K HA 0.846 5.165 4.320 -0.001 0.000 0.253 70 K C -1.950 174.775 176.600 0.208 0.000 0.933 70 K CA -0.730 55.608 56.287 0.085 0.000 0.801 70 K CB 1.853 34.375 32.500 0.038 0.000 1.271 70 K HN 0.764 nan 8.250 nan 0.000 0.430 71 A N 3.450 126.465 122.820 0.325 0.000 2.449 71 A HA 0.554 4.874 4.320 -0.001 0.000 0.302 71 A C -1.550 176.207 177.584 0.288 0.000 1.048 71 A CA -0.888 51.388 52.037 0.398 0.000 0.708 71 A CB 1.335 20.602 19.000 0.446 0.000 1.274 71 A HN 0.665 nan 8.150 nan 0.000 0.410 72 K N 1.731 122.277 120.400 0.243 0.000 2.274 72 K HA 0.714 5.033 4.320 -0.001 0.000 0.262 72 K C -1.411 175.281 176.600 0.153 0.000 0.961 72 K CA -0.220 56.161 56.287 0.156 0.000 0.833 72 K CB 1.920 34.497 32.500 0.129 0.000 1.102 72 K HN 0.611 nan 8.250 nan 0.000 0.436 73 I N 1.654 122.325 120.570 0.169 0.000 2.533 73 I HA 0.263 4.432 4.170 -0.001 0.000 0.290 73 I C -1.195 175.108 176.117 0.310 0.000 1.056 73 I CA -0.915 60.539 61.300 0.255 0.000 1.057 73 I CB 1.601 39.776 38.000 0.292 0.000 1.240 73 I HN 0.599 nan 8.210 nan 0.000 0.423 74 W N 8.367 129.743 121.300 0.127 0.000 2.316 74 W HA 0.623 5.282 4.660 -0.001 0.000 0.308 74 W C -0.866 175.761 176.519 0.180 0.000 1.106 74 W CA -1.000 56.417 57.345 0.121 0.000 1.262 74 W CB 1.024 30.562 29.460 0.130 0.000 1.233 74 W HN 0.258 nan 8.180 nan 0.000 0.447 75 V N 4.398 124.264 119.914 -0.079 0.000 2.581 75 V HA 0.668 4.788 4.120 -0.001 0.000 0.303 75 V C -0.713 175.173 176.094 -0.347 0.000 1.041 75 V CA -1.197 61.005 62.300 -0.162 0.000 0.907 75 V CB 1.948 33.828 31.823 0.095 0.000 0.994 75 V HN 0.493 nan 8.190 nan 0.000 0.442 76 K N 3.493 123.681 120.400 -0.354 0.000 2.687 76 K HA 0.391 4.711 4.320 -0.001 0.000 0.197 76 K C 0.308 176.685 176.600 -0.371 0.000 1.049 76 K CA -0.138 55.886 56.287 -0.437 0.000 1.030 76 K CB 1.386 33.420 32.500 -0.775 0.000 1.261 76 K HN 0.829 nan 8.250 nan 0.000 0.565 77 E N 1.167 121.301 120.200 -0.110 0.000 2.153 77 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 77 E C 1.051 177.639 176.600 -0.019 0.000 0.988 77 E CA 1.120 57.491 56.400 -0.048 0.000 0.811 77 E CB 0.061 29.791 29.700 0.051 0.000 0.746 77 E HN 0.672 nan 8.360 nan 0.000 0.466 78 W N 0.915 122.185 121.300 -0.051 0.000 3.216 78 W HA 0.048 4.707 4.660 -0.001 0.000 0.247 78 W C 0.008 176.497 176.519 -0.049 0.000 1.326 78 W CA 0.466 57.783 57.345 -0.046 0.000 1.564 78 W CB -0.219 29.216 29.460 -0.043 0.000 1.113 78 W HN 0.061 nan 8.180 nan 0.000 0.722 79 E N -0.128 119.810 120.200 -0.437 0.000 2.712 79 E HA -0.079 4.270 4.350 -0.001 0.000 0.221 79 E C 0.180 176.641 176.600 -0.231 0.000 0.943 79 E CA 0.304 56.443 56.400 -0.435 0.000 1.259 79 E CB -0.019 29.236 29.700 -0.740 0.000 1.167 79 E HN -0.049 nan 8.360 nan 0.000 0.569 80 D N 0.151 120.434 120.400 -0.195 0.000 3.059 80 D HA -0.239 4.400 4.640 -0.001 0.000 0.213 80 D C -0.561 175.606 176.300 -0.222 0.000 1.144 80 D CA 0.520 54.411 54.000 -0.182 0.000 0.975 80 D CB -1.469 39.238 40.800 -0.156 0.000 1.125 80 D HN 0.240 nan 8.370 nan 0.000 0.412 81 F N 1.180 120.896 119.950 -0.390 0.000 2.495 81 F HA 0.400 4.926 4.527 -0.001 0.000 0.365 81 F C 0.472 176.032 175.800 -0.401 0.000 1.090 81 F CA 0.409 58.170 58.000 -0.399 0.000 1.235 81 F CB 0.431 39.137 39.000 -0.490 0.000 1.119 81 F HN -0.172 nan 8.300 nan 0.000 0.562 82 K N 5.513 125.446 120.400 -0.779 0.000 2.498 82 K HA 0.412 4.731 4.320 -0.001 0.000 0.254 82 K C -1.485 174.885 176.600 -0.384 0.000 0.933 82 K CA -1.159 54.819 56.287 -0.514 0.000 0.806 82 K CB 2.495 34.552 32.500 -0.738 0.000 1.301 82 K HN 0.485 nan 8.250 nan 0.000 0.432 83 K N 2.145 122.605 120.400 0.100 0.000 2.565 83 K HA 0.245 4.564 4.320 -0.001 0.000 0.249 83 K C -1.188 175.594 176.600 0.304 0.000 0.958 83 K CA -0.659 55.777 56.287 0.248 0.000 0.806 83 K CB 1.717 34.388 32.500 0.285 0.000 1.194 83 K HN 0.368 nan 8.250 nan 0.000 0.434 84 V N 5.058 125.066 119.914 0.158 0.000 2.421 84 V HA 0.008 4.127 4.120 -0.001 0.000 0.271 84 V C 1.111 177.269 176.094 0.107 0.000 1.031 84 V CA -0.124 62.207 62.300 0.051 0.000 1.032 84 V CB 0.969 32.690 31.823 -0.171 0.000 1.009 84 V HN 0.681 nan 8.190 nan 0.000 0.477 85 V N 3.741 123.742 119.914 0.145 0.000 3.174 85 V HA 0.184 4.303 4.120 -0.001 0.000 0.254 85 V C 0.773 176.944 176.094 0.128 0.000 1.120 85 V CA 1.055 63.432 62.300 0.128 0.000 1.114 85 V CB -0.219 31.675 31.823 0.118 0.000 0.756 85 V HN 0.977 nan 8.190 nan 0.000 0.467 86 E N -1.619 118.680 120.200 0.164 0.000 2.389 86 E HA 0.433 4.782 4.350 -0.001 0.000 0.281 86 E C -1.986 174.799 176.600 0.309 0.000 1.072 86 E CA -0.558 55.962 56.400 0.200 0.000 0.845 86 E CB 2.727 32.526 29.700 0.165 0.000 1.239 86 E HN 0.072 nan 8.360 nan 0.000 0.434 87 F N 2.524 122.546 119.950 0.121 0.000 2.623 87 F HA 0.447 4.974 4.527 -0.001 0.000 0.323 87 F C -1.821 174.084 175.800 0.176 0.000 1.158 87 F CA -0.429 57.654 58.000 0.138 0.000 1.030 87 F CB 1.102 40.176 39.000 0.123 0.000 1.280 87 F HN 0.352 nan 8.300 nan 0.000 0.474 88 K N 6.428 126.649 120.400 -0.298 0.000 2.557 88 K HA 0.584 4.903 4.320 -0.001 0.000 0.261 88 K C -1.891 174.414 176.600 -0.492 0.000 0.932 88 K CA -1.147 54.988 56.287 -0.254 0.000 0.829 88 K CB 2.076 34.519 32.500 -0.095 0.000 1.358 88 K HN 0.695 nan 8.250 nan 0.000 0.430 89 L N 0.456 121.243 121.223 -0.728 0.000 2.326 89 L HA 0.591 4.931 4.340 -0.001 0.000 0.278 89 L C -0.104 176.454 176.870 -0.520 0.000 1.092 89 L CA -1.068 53.108 54.840 -1.107 0.000 0.810 89 L CB 1.095 42.281 42.059 -1.454 0.000 1.153 89 L HN 0.418 nan 8.230 nan 0.000 0.439 90 V N 0.000 119.656 119.914 -0.430 0.000 2.409 90 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 90 V CA 0.000 62.156 62.300 -0.241 0.000 1.235 90 V CB 0.000 31.719 31.823 -0.174 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556