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 2wa9_1_F DATA FIRST_RESID 23 DATA SEQUENCE KPPSMYKVIL VNDDYTPMEF VIDVLQKFFS YDVERATQLM LAVHYQGKAI DATA SEQUENCE CGVFTAEVAE TKVAMVNKYA RENEHPLLCT LEKAGA 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.606 176.600 0.010 0.000 0.988 23 K CA 0.000 56.292 56.287 0.008 0.000 0.838 23 K CB 0.000 32.505 32.500 0.008 0.000 1.064 24 P HA 0.490 nan 4.420 nan 0.000 0.370 24 P C -3.018 174.299 177.300 0.029 0.000 1.518 24 P CA -1.002 62.108 63.100 0.016 0.000 1.431 24 P CB 1.450 33.154 31.700 0.008 0.000 2.536 25 P HA 0.075 nan 4.420 nan 0.000 0.247 25 P C -0.210 177.127 177.300 0.061 0.000 1.141 25 P CA 0.555 63.688 63.100 0.054 0.000 0.858 25 P CB -0.141 31.589 31.700 0.050 0.000 0.804 26 S N 4.762 120.516 115.700 0.089 0.000 2.571 26 S HA 0.065 4.536 4.470 0.002 0.000 0.297 26 S C 0.563 175.248 174.600 0.142 0.000 1.234 26 S CA -0.100 58.158 58.200 0.097 0.000 1.120 26 S CB -0.163 63.167 63.200 0.218 0.000 0.923 26 S HN 0.274 nan 8.310 nan 0.000 0.504 27 M N 3.637 123.244 119.600 0.012 0.000 2.249 27 M HA 0.389 4.870 4.480 0.002 0.000 0.351 27 M C -0.734 175.527 176.300 -0.065 0.000 1.180 27 M CA -0.327 54.998 55.300 0.043 0.000 1.127 27 M CB 0.219 32.812 32.600 -0.010 0.000 1.546 27 M HN 0.516 nan 8.290 nan 0.000 0.461 28 Y N 0.909 121.257 120.300 0.080 0.000 2.361 28 Y HA 0.330 4.881 4.550 0.001 0.000 0.337 28 Y C -0.042 175.927 175.900 0.116 0.000 0.965 28 Y CA -0.850 57.307 58.100 0.095 0.000 1.091 28 Y CB 1.567 40.092 38.460 0.109 0.000 1.182 28 Y HN 0.514 nan 8.280 nan 0.000 0.450 29 K N 2.444 122.952 120.400 0.180 0.000 2.416 29 K HA 0.281 4.602 4.320 0.002 0.000 0.283 29 K C -0.816 175.940 176.600 0.259 0.000 1.037 29 K CA -0.151 56.236 56.287 0.166 0.000 0.995 29 K CB 0.487 33.044 32.500 0.096 0.000 0.938 29 K HN 0.300 nan 8.250 nan 0.000 0.475 30 V N 6.139 126.241 119.914 0.314 0.000 2.318 30 V HA 0.260 4.381 4.120 0.002 0.000 0.271 30 V C -0.010 176.232 176.094 0.247 0.000 1.030 30 V CA -0.513 61.995 62.300 0.346 0.000 0.844 30 V CB 0.148 32.302 31.823 0.552 0.000 1.015 30 V HN 0.589 nan 8.190 nan 0.000 0.460 31 I N 5.510 126.185 120.570 0.175 0.000 2.460 31 I HA 0.434 4.605 4.170 0.002 0.000 0.298 31 I C -0.677 175.497 176.117 0.096 0.000 0.989 31 I CA -0.788 60.577 61.300 0.109 0.000 1.173 31 I CB 1.954 40.006 38.000 0.086 0.000 1.338 31 I HN 0.330 nan 8.210 nan 0.000 0.456 32 L N 6.840 128.097 121.223 0.057 0.000 2.305 32 L HA 0.489 4.830 4.340 0.002 0.000 0.284 32 L C -0.453 176.445 176.870 0.047 0.000 1.013 32 L CA -0.397 54.477 54.840 0.056 0.000 0.819 32 L CB 1.666 43.738 42.059 0.023 0.000 1.227 32 L HN 0.242 nan 8.230 nan 0.000 0.417 33 V N 3.274 123.224 119.914 0.058 0.000 2.472 33 V HA 0.438 4.559 4.120 0.002 0.000 0.290 33 V C 0.222 176.344 176.094 0.047 0.000 1.037 33 V CA -1.069 61.259 62.300 0.047 0.000 0.908 33 V CB 1.614 33.466 31.823 0.048 0.000 0.985 33 V HN 0.746 nan 8.190 nan 0.000 0.454 34 N N 2.962 121.677 118.700 0.025 0.000 2.492 34 N HA 0.306 5.047 4.740 0.002 0.000 0.260 34 N C -0.785 174.738 175.510 0.020 0.000 1.215 34 N CA 0.058 53.115 53.050 0.012 0.000 0.923 34 N CB 0.609 39.075 38.487 -0.035 0.000 1.092 34 N HN 1.020 nan 8.380 nan 0.000 0.448 35 D N -0.550 119.866 120.400 0.027 0.000 2.661 35 D HA 0.270 4.911 4.640 0.002 0.000 0.228 35 D C -0.723 175.549 176.300 -0.048 0.000 1.210 35 D CA -0.697 53.324 54.000 0.034 0.000 0.826 35 D CB 0.737 41.615 40.800 0.131 0.000 1.542 35 D HN 0.191 nan 8.370 nan 0.000 0.447 36 D N -0.011 120.260 120.400 -0.215 0.000 2.392 36 D HA -0.028 4.613 4.640 0.002 0.000 0.228 36 D C 0.135 176.031 176.300 -0.674 0.000 1.003 36 D CA 0.944 54.636 54.000 -0.513 0.000 0.917 36 D CB -0.016 40.322 40.800 -0.772 0.000 0.890 36 D HN 0.451 nan 8.370 nan 0.000 0.532 37 Y N -0.555 119.753 120.300 0.013 0.000 2.585 37 Y HA 0.133 4.684 4.550 0.001 0.000 0.272 37 Y C 1.055 176.946 175.900 -0.015 0.000 1.119 37 Y CA -0.128 57.978 58.100 0.010 0.000 1.255 37 Y CB -0.126 38.346 38.460 0.019 0.000 1.284 37 Y HN -0.284 nan 8.280 nan 0.000 0.499 38 T N 5.071 119.683 114.554 0.097 0.000 2.784 38 T HA 0.139 4.490 4.350 0.002 0.000 0.291 38 T C -2.407 172.244 174.700 -0.082 0.000 0.942 38 T CA -1.009 61.055 62.100 -0.061 0.000 1.161 38 T CB 0.301 69.185 68.868 0.026 0.000 0.885 38 T HN -0.103 nan 8.240 nan 0.000 0.534 39 P HA 0.070 nan 4.420 nan 0.000 0.266 39 P C 0.886 178.183 177.300 -0.004 0.000 1.186 39 P CA 0.091 63.145 63.100 -0.076 0.000 0.767 39 P CB 0.479 32.129 31.700 -0.083 0.000 0.820 40 M N 0.908 120.495 119.600 -0.021 0.000 2.200 40 M HA -0.135 4.346 4.480 0.002 0.000 0.265 40 M C 1.684 177.996 176.300 0.020 0.000 1.066 40 M CA 1.529 56.817 55.300 -0.021 0.000 1.127 40 M CB -0.417 32.135 32.600 -0.080 0.000 1.379 40 M HN 0.359 nan 8.290 nan 0.000 0.420 41 E N 0.242 120.465 120.200 0.039 0.000 2.085 41 E HA -0.216 4.135 4.350 0.002 0.000 0.194 41 E C 1.812 178.476 176.600 0.106 0.000 0.994 41 E CA 1.443 57.883 56.400 0.066 0.000 0.801 41 E CB -0.598 29.150 29.700 0.081 0.000 0.743 41 E HN 0.485 nan 8.360 nan 0.000 0.453 42 F N 1.462 121.407 119.950 -0.009 0.000 2.113 42 F HA -0.171 4.357 4.527 0.002 0.000 0.297 42 F C 2.284 178.142 175.800 0.096 0.000 1.103 42 F CA 0.865 58.884 58.000 0.031 0.000 1.248 42 F CB -0.236 38.687 39.000 -0.129 0.000 0.999 42 F HN -0.215 nan 8.300 nan 0.000 0.475 43 V N 0.800 120.741 119.914 0.045 0.000 2.332 43 V HA -0.330 3.791 4.120 0.002 0.000 0.248 43 V C 2.454 178.523 176.094 -0.041 0.000 1.055 43 V CA 2.166 64.460 62.300 -0.009 0.000 1.038 43 V CB -0.678 31.171 31.823 0.043 0.000 0.651 43 V HN 0.378 nan 8.190 nan 0.000 0.450 44 I N 0.083 120.642 120.570 -0.018 0.000 2.315 44 I HA -0.219 3.952 4.170 0.002 0.000 0.248 44 I C 2.405 178.521 176.117 -0.003 0.000 1.117 44 I CA 1.722 63.020 61.300 -0.003 0.000 1.404 44 I CB -0.390 37.615 38.000 0.008 0.000 1.071 44 I HN 0.369 nan 8.210 nan 0.000 0.419 45 D N 0.844 121.222 120.400 -0.037 0.000 2.103 45 D HA -0.177 4.464 4.640 0.002 0.000 0.190 45 D C 2.246 178.521 176.300 -0.042 0.000 0.997 45 D CA 1.542 55.520 54.000 -0.035 0.000 0.833 45 D CB -0.197 40.590 40.800 -0.021 0.000 0.961 45 D HN 0.071 nan 8.370 nan 0.000 0.447 46 V N 0.475 120.337 119.914 -0.087 0.000 2.278 46 V HA -0.269 3.852 4.120 0.002 0.000 0.251 46 V C 2.768 179.078 176.094 0.360 0.000 1.062 46 V CA 1.670 64.066 62.300 0.160 0.000 1.038 46 V CB -0.490 31.372 31.823 0.064 0.000 0.646 46 V HN 0.291 nan 8.190 nan 0.000 0.447 47 L N -0.920 120.442 121.223 0.231 0.000 2.156 47 L HA -0.151 4.190 4.340 0.002 0.000 0.208 47 L C 2.614 179.700 176.870 0.361 0.000 1.095 47 L CA 1.283 56.318 54.840 0.326 0.000 0.770 47 L CB -0.460 41.667 42.059 0.112 0.000 0.914 47 L HN 0.378 nan 8.230 nan 0.000 0.439 48 Q N -0.369 119.535 119.800 0.174 0.000 2.187 48 Q HA -0.182 4.159 4.340 0.002 0.000 0.199 48 Q C 2.031 178.019 176.000 -0.021 0.000 0.957 48 Q CA 0.990 56.848 55.803 0.092 0.000 0.857 48 Q CB 0.114 28.872 28.738 0.034 0.000 0.929 48 Q HN 0.399 nan 8.270 nan 0.000 0.453 49 K N -0.252 120.066 120.400 -0.135 0.000 2.166 49 K HA 0.004 4.325 4.320 0.002 0.000 0.201 49 K C 0.836 177.045 176.600 -0.652 0.000 1.052 49 K CA 0.689 56.670 56.287 -0.509 0.000 0.969 49 K CB 0.371 32.334 32.500 -0.895 0.000 0.761 49 K HN 0.048 nan 8.250 nan 0.000 0.459 50 F N -1.540 118.344 119.950 -0.111 0.000 2.706 50 F HA 0.237 4.765 4.527 0.002 0.000 0.313 50 F C 0.463 175.918 175.800 -0.574 0.000 1.096 50 F CA -0.297 57.495 58.000 -0.348 0.000 1.219 50 F CB 0.762 39.500 39.000 -0.437 0.000 1.051 50 F HN -0.094 nan 8.300 nan 0.000 0.568 51 F N -1.495 118.493 119.950 0.063 0.000 2.856 51 F HA 0.212 4.740 4.527 0.002 0.000 0.338 51 F C 1.289 176.959 175.800 -0.218 0.000 1.100 51 F CA -0.324 57.661 58.000 -0.026 0.000 1.150 51 F CB -0.093 38.968 39.000 0.102 0.000 1.101 51 F HN -0.234 nan 8.300 nan 0.000 0.548 52 S N 0.095 115.811 115.700 0.027 0.000 3.473 52 S HA -0.268 4.203 4.470 0.002 0.000 0.339 52 S C -0.107 174.475 174.600 -0.030 0.000 1.148 52 S CA 0.305 58.487 58.200 -0.031 0.000 0.969 52 S CB -2.294 60.867 63.200 -0.066 0.000 0.936 52 S HN 0.341 nan 8.310 nan 0.000 0.530 53 Y N 2.739 123.113 120.300 0.124 0.000 2.457 53 Y HA 0.285 4.837 4.550 0.002 0.000 0.341 53 Y C 1.058 176.983 175.900 0.042 0.000 1.240 53 Y CA -0.534 57.612 58.100 0.077 0.000 1.437 53 Y CB 0.416 38.913 38.460 0.063 0.000 1.328 53 Y HN 0.367 nan 8.280 nan 0.000 0.588 54 D N -0.144 120.387 120.400 0.218 0.000 2.354 54 D HA 0.061 4.702 4.640 0.002 0.000 0.247 54 D C 0.978 177.334 176.300 0.093 0.000 1.138 54 D CA -0.407 53.663 54.000 0.117 0.000 0.958 54 D CB 0.865 41.715 40.800 0.082 0.000 1.144 54 D HN 0.294 nan 8.370 nan 0.000 0.458 55 V N 1.033 120.980 119.914 0.056 0.000 2.324 55 V HA -0.312 3.809 4.120 0.002 0.000 0.250 55 V C 2.259 178.364 176.094 0.019 0.000 1.060 55 V CA 2.165 64.486 62.300 0.035 0.000 1.042 55 V CB -1.174 30.664 31.823 0.025 0.000 0.650 55 V HN 0.606 nan 8.190 nan 0.000 0.450 56 E N 0.465 120.677 120.200 0.020 0.000 2.021 56 E HA -0.239 4.112 4.350 0.002 0.000 0.200 56 E C 2.497 179.086 176.600 -0.018 0.000 1.015 56 E CA 1.500 57.903 56.400 0.005 0.000 0.824 56 E CB -0.355 29.351 29.700 0.010 0.000 0.762 56 E HN 0.466 nan 8.360 nan 0.000 0.454 57 R N 0.468 120.958 120.500 -0.018 0.000 2.091 57 R HA -0.082 4.259 4.340 0.002 0.000 0.238 57 R C 2.361 178.545 176.300 -0.194 0.000 1.136 57 R CA 1.139 57.179 56.100 -0.101 0.000 0.959 57 R CB -0.899 29.353 30.300 -0.080 0.000 0.856 57 R HN 0.217 nan 8.270 nan 0.000 0.437 58 A N 0.635 123.384 122.820 -0.119 0.000 1.917 58 A HA -0.194 4.127 4.320 0.002 0.000 0.219 58 A C 2.245 179.773 177.584 -0.094 0.000 1.182 58 A CA 2.333 54.305 52.037 -0.109 0.000 0.633 58 A CB -0.828 18.172 19.000 -0.000 0.000 0.819 58 A HN 0.361 nan 8.150 nan 0.000 0.448 59 T N -0.693 113.827 114.554 -0.057 0.000 2.812 59 T HA -0.108 4.243 4.350 0.002 0.000 0.264 59 T C 2.057 176.734 174.700 -0.039 0.000 1.042 59 T CA 1.585 63.663 62.100 -0.036 0.000 1.140 59 T CB -0.252 68.605 68.868 -0.018 0.000 0.870 59 T HN 0.508 nan 8.240 nan 0.000 0.445 60 Q N 0.741 120.504 119.800 -0.061 0.000 2.014 60 Q HA -0.078 4.263 4.340 0.002 0.000 0.207 60 Q C 2.229 178.189 176.000 -0.067 0.000 0.993 60 Q CA 1.331 57.098 55.803 -0.060 0.000 0.850 60 Q CB -0.772 27.913 28.738 -0.088 0.000 0.916 60 Q HN 0.257 nan 8.270 nan 0.000 0.417 61 L N -0.101 121.040 121.223 -0.137 0.000 2.042 61 L HA -0.172 4.169 4.340 0.002 0.000 0.210 61 L C 2.159 178.986 176.870 -0.071 0.000 1.076 61 L CA 1.760 56.514 54.840 -0.144 0.000 0.749 61 L CB -1.052 40.843 42.059 -0.274 0.000 0.893 61 L HN 0.452 nan 8.230 nan 0.000 0.432 62 M N -1.186 118.379 119.600 -0.058 0.000 2.065 62 M HA -0.220 4.261 4.480 0.002 0.000 0.259 62 M C 2.129 178.457 176.300 0.046 0.000 1.069 62 M CA 1.918 57.210 55.300 -0.013 0.000 1.110 62 M CB -0.523 32.064 32.600 -0.021 0.000 1.328 62 M HN 0.157 nan 8.290 nan 0.000 0.405 63 L N 0.681 121.954 121.223 0.084 0.000 2.127 63 L HA -0.147 4.194 4.340 0.002 0.000 0.211 63 L C 2.858 179.905 176.870 0.294 0.000 1.089 63 L CA 2.020 57.006 54.840 0.243 0.000 0.757 63 L CB -2.316 39.876 42.059 0.222 0.000 0.899 63 L HN 0.400 nan 8.230 nan 0.000 0.434 64 A N -0.774 122.126 122.820 0.133 0.000 1.873 64 A HA -0.125 4.196 4.320 0.002 0.000 0.215 64 A C 2.435 180.064 177.584 0.076 0.000 1.186 64 A CA 1.685 53.778 52.037 0.093 0.000 0.616 64 A CB -0.764 18.247 19.000 0.018 0.000 0.823 64 A HN 0.203 nan 8.150 nan 0.000 0.442 65 V N -0.050 119.892 119.914 0.047 0.000 2.332 65 V HA -0.303 3.818 4.120 0.002 0.000 0.248 65 V C 2.514 178.622 176.094 0.023 0.000 1.055 65 V CA 2.244 64.562 62.300 0.030 0.000 1.038 65 V CB -1.085 30.753 31.823 0.024 0.000 0.651 65 V HN 0.780 nan 8.190 nan 0.000 0.450 66 H N -1.339 117.680 119.070 -0.085 0.000 2.353 66 H HA -0.169 4.388 4.556 0.002 0.000 0.300 66 H C 2.174 177.309 175.328 -0.321 0.000 1.090 66 H CA 2.369 58.268 56.048 -0.248 0.000 1.327 66 H CB 0.138 29.666 29.762 -0.391 0.000 1.383 66 H HN 0.517 nan 8.280 nan 0.000 0.508 67 Y N -0.110 120.162 120.300 -0.047 0.000 2.479 67 Y HA 0.095 4.645 4.550 0.001 0.000 0.283 67 Y C 2.663 178.518 175.900 -0.074 0.000 1.109 67 Y CA 0.160 58.204 58.100 -0.092 0.000 1.239 67 Y CB 0.316 38.772 38.460 -0.007 0.000 1.108 67 Y HN 0.146 nan 8.280 nan 0.000 0.548 68 Q N -0.963 118.894 119.800 0.095 0.000 2.376 68 Q HA 0.161 4.502 4.340 0.002 0.000 0.206 68 Q C 1.414 177.415 176.000 0.002 0.000 0.921 68 Q CA 0.766 56.595 55.803 0.043 0.000 0.911 68 Q CB 0.520 29.283 28.738 0.041 0.000 1.032 68 Q HN 0.639 nan 8.270 nan 0.000 0.510 69 G N 1.952 110.739 108.800 -0.022 0.000 2.194 69 G HA2 -0.263 3.698 3.960 0.002 0.000 0.236 69 G HA3 -0.263 3.698 3.960 0.002 0.000 0.236 69 G C 0.006 174.901 174.900 -0.008 0.000 0.987 69 G CA 0.433 45.514 45.100 -0.032 0.000 0.635 69 G HN 0.334 nan 8.290 nan 0.000 0.520 70 K N -1.772 118.629 120.400 0.003 0.000 2.703 70 K HA 0.720 5.041 4.320 0.002 0.000 0.285 70 K C -1.183 175.421 176.600 0.007 0.000 1.014 70 K CA -0.447 55.846 56.287 0.011 0.000 0.858 70 K CB 0.895 33.405 32.500 0.017 0.000 1.467 70 K HN 1.643 nan 8.250 nan 0.000 0.383 71 A N 2.267 125.087 122.820 0.000 0.000 2.459 71 A HA 0.576 4.897 4.320 0.002 0.000 0.296 71 A C -0.979 176.594 177.584 -0.019 0.000 1.039 71 A CA -0.908 51.118 52.037 -0.018 0.000 0.698 71 A CB 0.789 19.762 19.000 -0.044 0.000 1.261 71 A HN 0.656 nan 8.150 nan 0.000 0.405 72 I N 2.689 123.254 120.570 -0.009 0.000 2.483 72 I HA 0.008 4.179 4.170 0.002 0.000 0.291 72 I C 1.060 177.171 176.117 -0.009 0.000 1.112 72 I CA -0.257 61.053 61.300 0.016 0.000 1.350 72 I CB 0.552 38.564 38.000 0.020 0.000 1.419 72 I HN 0.779 nan 8.210 nan 0.000 0.523 73 C N 4.606 123.897 119.300 -0.016 0.000 2.476 73 C HA 0.184 4.645 4.460 0.002 0.000 0.278 73 C C 1.285 176.377 174.990 0.169 0.000 1.274 73 C CA 0.632 59.578 59.018 -0.120 0.000 1.713 73 C CB -0.927 26.460 27.740 -0.588 0.000 2.039 73 C HN 0.939 nan 8.230 nan 0.000 0.484 74 G N -1.401 107.575 108.800 0.294 0.000 2.660 74 G HA2 0.543 4.504 3.960 0.002 0.000 0.290 74 G HA3 0.543 4.504 3.960 0.002 0.000 0.290 74 G C -1.964 172.873 174.900 -0.106 0.000 1.432 74 G CA -0.121 45.049 45.100 0.117 0.000 0.807 74 G HN -0.043 nan 8.290 nan 0.000 0.485 75 V N 0.661 120.251 119.914 -0.540 0.000 2.444 75 V HA 0.751 4.872 4.120 0.002 0.000 0.294 75 V C -0.917 174.781 176.094 -0.660 0.000 1.022 75 V CA -0.421 61.677 62.300 -0.336 0.000 0.850 75 V CB 0.734 32.462 31.823 -0.158 0.000 0.992 75 V HN 0.598 nan 8.190 nan 0.000 0.426 76 F N 0.915 120.942 119.950 0.128 0.000 2.664 76 F HA 0.667 5.194 4.527 0.001 0.000 0.329 76 F C 0.762 176.639 175.800 0.128 0.000 1.090 76 F CA -0.892 57.170 58.000 0.104 0.000 0.978 76 F CB 1.821 40.872 39.000 0.085 0.000 1.378 76 F HN 0.496 nan 8.300 nan 0.000 0.495 77 T N -1.072 113.674 114.554 0.320 0.000 2.882 77 T HA 0.490 4.841 4.350 0.002 0.000 0.287 77 T C 1.075 175.906 174.700 0.218 0.000 1.014 77 T CA -0.162 62.078 62.100 0.233 0.000 1.049 77 T CB 1.361 70.320 68.868 0.151 0.000 1.001 77 T HN 0.790 nan 8.240 nan 0.000 0.525 78 A N 1.151 124.092 122.820 0.202 0.000 1.882 78 A HA -0.248 4.073 4.320 0.002 0.000 0.220 78 A C 2.268 179.808 177.584 -0.074 0.000 1.253 78 A CA 2.430 54.461 52.037 -0.011 0.000 0.664 78 A CB -1.462 17.539 19.000 0.001 0.000 0.838 78 A HN 1.016 nan 8.150 nan 0.000 0.460 79 E N -0.959 119.226 120.200 -0.025 0.000 2.051 79 E HA -0.125 4.226 4.350 0.002 0.000 0.192 79 E C 2.044 178.608 176.600 -0.061 0.000 0.991 79 E CA 1.369 57.742 56.400 -0.046 0.000 0.799 79 E CB -0.230 29.455 29.700 -0.025 0.000 0.748 79 E HN 0.408 nan 8.360 nan 0.000 0.449 80 V N 1.086 120.979 119.914 -0.035 0.000 2.343 80 V HA -0.290 3.831 4.120 0.002 0.000 0.247 80 V C 2.278 178.267 176.094 -0.176 0.000 1.051 80 V CA 1.819 64.059 62.300 -0.100 0.000 1.036 80 V CB -0.762 31.035 31.823 -0.042 0.000 0.654 80 V HN 0.342 nan 8.190 nan 0.000 0.451 81 A N -0.482 122.306 122.820 -0.054 0.000 1.902 81 A HA -0.237 4.084 4.320 0.002 0.000 0.217 81 A C 2.208 179.735 177.584 -0.096 0.000 1.181 81 A CA 1.854 53.876 52.037 -0.025 0.000 0.623 81 A CB -0.478 18.598 19.000 0.127 0.000 0.818 81 A HN 0.598 nan 8.150 nan 0.000 0.443 82 E N -0.824 119.301 120.200 -0.124 0.000 2.038 82 E HA -0.163 4.188 4.350 0.002 0.000 0.195 82 E C 2.135 178.665 176.600 -0.117 0.000 1.000 82 E CA 1.764 58.091 56.400 -0.122 0.000 0.803 82 E CB -0.375 29.250 29.700 -0.124 0.000 0.750 82 E HN 0.591 nan 8.360 nan 0.000 0.448 83 T N 1.461 115.939 114.554 -0.127 0.000 2.685 83 T HA -0.188 4.163 4.350 0.002 0.000 0.268 83 T C 1.706 176.298 174.700 -0.179 0.000 1.034 83 T CA 1.255 63.275 62.100 -0.135 0.000 1.149 83 T CB -0.058 68.729 68.868 -0.134 0.000 0.860 83 T HN 0.044 nan 8.240 nan 0.000 0.449 84 K N 0.585 120.840 120.400 -0.243 0.000 1.984 84 K HA 0.027 4.348 4.320 0.002 0.000 0.209 84 K C 2.453 178.908 176.600 -0.243 0.000 1.046 84 K CA 0.726 56.817 56.287 -0.326 0.000 0.934 84 K CB -1.046 31.186 32.500 -0.447 0.000 0.717 84 K HN 0.232 nan 8.250 nan 0.000 0.438 85 V N 2.016 121.851 119.914 -0.131 0.000 2.220 85 V HA -0.319 3.802 4.120 0.002 0.000 0.250 85 V C 2.543 178.580 176.094 -0.094 0.000 1.056 85 V CA 2.378 64.639 62.300 -0.065 0.000 1.016 85 V CB -0.984 30.825 31.823 -0.023 0.000 0.639 85 V HN 0.386 nan 8.190 nan 0.000 0.446 86 A N -1.359 121.406 122.820 -0.092 0.000 1.986 86 A HA -0.314 4.007 4.320 0.002 0.000 0.220 86 A C 2.207 179.731 177.584 -0.100 0.000 1.171 86 A CA 2.647 54.638 52.037 -0.076 0.000 0.640 86 A CB -0.545 18.417 19.000 -0.063 0.000 0.811 86 A HN 0.551 nan 8.150 nan 0.000 0.451 87 M N -1.002 118.492 119.600 -0.177 0.000 2.123 87 M HA -0.095 4.386 4.480 0.002 0.000 0.263 87 M C 2.017 178.049 176.300 -0.446 0.000 1.069 87 M CA 1.536 56.685 55.300 -0.251 0.000 1.133 87 M CB -0.122 32.295 32.600 -0.306 0.000 1.356 87 M HN 0.219 nan 8.290 nan 0.000 0.415 88 V N 0.940 120.514 119.914 -0.566 0.000 2.407 88 V HA -0.274 3.847 4.120 0.002 0.000 0.248 88 V C 1.959 178.004 176.094 -0.081 0.000 1.055 88 V CA 1.682 63.688 62.300 -0.490 0.000 1.049 88 V CB -1.004 30.661 31.823 -0.263 0.000 0.662 88 V HN 0.509 nan 8.190 nan 0.000 0.455 89 N N 0.357 119.029 118.700 -0.045 0.000 2.216 89 N HA -0.161 4.580 4.740 0.002 0.000 0.183 89 N C 1.876 177.421 175.510 0.057 0.000 1.017 89 N CA 1.370 54.439 53.050 0.033 0.000 0.861 89 N CB -0.158 38.338 38.487 0.015 0.000 0.986 89 N HN 0.471 nan 8.380 nan 0.000 0.428 90 K N 0.768 121.193 120.400 0.041 0.000 2.002 90 K HA -0.161 4.160 4.320 0.002 0.000 0.209 90 K C 2.068 178.763 176.600 0.159 0.000 1.048 90 K CA 1.063 57.397 56.287 0.077 0.000 0.930 90 K CB -0.706 31.834 32.500 0.067 0.000 0.714 90 K HN 0.075 nan 8.250 nan 0.000 0.438 91 Y N 0.501 120.851 120.300 0.083 0.000 2.256 91 Y HA -0.136 4.415 4.550 0.002 0.000 0.288 91 Y C 1.928 178.021 175.900 0.321 0.000 1.155 91 Y CA 1.588 59.824 58.100 0.228 0.000 1.203 91 Y CB -0.539 38.118 38.460 0.328 0.000 0.980 91 Y HN 0.212 nan 8.280 nan 0.000 0.530 92 A N 0.031 123.047 122.820 0.325 0.000 1.897 92 A HA -0.081 4.240 4.320 0.002 0.000 0.215 92 A C 2.239 179.817 177.584 -0.011 0.000 1.181 92 A CA 1.094 53.286 52.037 0.259 0.000 0.620 92 A CB -0.330 18.862 19.000 0.320 0.000 0.821 92 A HN 0.277 nan 8.150 nan 0.000 0.443 93 R N 0.608 121.115 120.500 0.011 0.000 2.092 93 R HA -0.123 4.218 4.340 0.002 0.000 0.231 93 R C 1.985 178.228 176.300 -0.095 0.000 1.119 93 R CA 1.601 57.675 56.100 -0.045 0.000 0.970 93 R CB -0.769 29.524 30.300 -0.011 0.000 0.864 93 R HN 0.928 nan 8.270 nan 0.000 0.440 94 E N -0.161 119.994 120.200 -0.075 0.000 2.208 94 E HA -0.069 4.282 4.350 0.002 0.000 0.193 94 E C 0.957 177.447 176.600 -0.182 0.000 0.988 94 E CA 0.781 57.124 56.400 -0.095 0.000 0.828 94 E CB -0.218 29.462 29.700 -0.033 0.000 0.763 94 E HN 0.298 nan 8.360 nan 0.000 0.478 95 N N 1.027 119.558 118.700 -0.281 0.000 2.322 95 N HA -0.006 4.735 4.740 0.002 0.000 0.194 95 N C -0.643 174.430 175.510 -0.727 0.000 1.126 95 N CA 0.241 53.034 53.050 -0.429 0.000 0.845 95 N CB 0.331 38.571 38.487 -0.412 0.000 0.976 95 N HN 0.214 nan 8.380 nan 0.000 0.475 96 E N 0.435 120.336 120.200 -0.499 0.000 2.553 96 E HA -0.173 4.178 4.350 0.002 0.000 0.264 96 E C -0.849 175.419 176.600 -0.552 0.000 1.068 96 E CA 0.572 56.706 56.400 -0.444 0.000 0.774 96 E CB -1.315 28.164 29.700 -0.367 0.000 1.349 96 E HN 0.464 nan 8.360 nan 0.000 0.404 97 H N -0.751 118.155 119.070 -0.273 0.000 2.529 97 H HA 0.215 4.772 4.556 0.001 0.000 0.348 97 H C -1.699 173.557 175.328 -0.120 0.000 1.152 97 H CA -2.268 53.629 56.048 -0.253 0.000 1.202 97 H CB 1.358 30.814 29.762 -0.510 0.000 1.562 97 H HN -0.075 nan 8.280 nan 0.000 0.515 98 P HA 0.007 nan 4.420 nan 0.000 0.257 98 P C 0.411 177.773 177.300 0.104 0.000 1.281 98 P CA -0.285 62.856 63.100 0.069 0.000 0.826 98 P CB 0.184 31.923 31.700 0.065 0.000 1.237 99 L N 1.336 122.645 121.223 0.144 0.000 2.660 99 L HA -0.020 4.321 4.340 0.002 0.000 0.272 99 L C 0.042 176.996 176.870 0.140 0.000 1.194 99 L CA 0.524 55.466 54.840 0.171 0.000 0.945 99 L CB -0.391 41.838 42.059 0.282 0.000 1.212 99 L HN -0.054 nan 8.230 nan 0.000 0.490 100 L N 6.859 128.148 121.223 0.110 0.000 2.264 100 L HA 0.296 4.637 4.340 0.002 0.000 0.289 100 L C -0.753 176.171 176.870 0.090 0.000 1.044 100 L CA -0.201 54.691 54.840 0.087 0.000 0.807 100 L CB 1.020 43.120 42.059 0.068 0.000 1.192 100 L HN 0.847 nan 8.230 nan 0.000 0.425 101 C N 4.714 124.066 119.300 0.086 0.000 2.345 101 C HA 0.733 5.194 4.460 0.002 0.000 0.323 101 C C 0.408 175.445 174.990 0.079 0.000 1.276 101 C CA -0.123 58.951 59.018 0.094 0.000 1.543 101 C CB 1.226 29.026 27.740 0.101 0.000 2.211 101 C HN 0.984 nan 8.230 nan 0.000 0.493 102 T N 4.642 119.251 114.554 0.091 0.000 2.888 102 T HA 0.694 5.044 4.350 0.002 0.000 0.288 102 T C -1.083 173.684 174.700 0.112 0.000 1.063 102 T CA -0.451 61.699 62.100 0.084 0.000 1.010 102 T CB 1.105 70.017 68.868 0.075 0.000 1.214 102 T HN 0.699 nan 8.240 nan 0.000 0.533 103 L N 1.725 123.015 121.223 0.111 0.000 2.330 103 L HA 0.818 5.159 4.340 0.002 0.000 0.271 103 L C -0.781 176.211 176.870 0.203 0.000 1.013 103 L CA -0.731 54.211 54.840 0.171 0.000 0.816 103 L CB 1.946 44.073 42.059 0.113 0.000 1.287 103 L HN 0.747 nan 8.230 nan 0.000 0.435 104 E N 1.414 121.788 120.200 0.291 0.000 2.388 104 E HA 0.194 4.545 4.350 0.002 0.000 0.289 104 E C -1.424 175.224 176.600 0.081 0.000 0.944 104 E CA -0.788 55.723 56.400 0.185 0.000 0.792 104 E CB 1.468 31.230 29.700 0.105 0.000 1.239 104 E HN 0.289 nan 8.360 nan 0.000 0.412 105 K N 3.777 124.110 120.400 -0.113 0.000 2.315 105 K HA 0.517 4.838 4.320 0.002 0.000 0.291 105 K C 0.600 177.015 176.600 -0.308 0.000 1.074 105 K CA 0.573 56.537 56.287 -0.537 0.000 0.936 105 K CB 0.253 32.510 32.500 -0.406 0.000 1.049 105 K HN 0.630 nan 8.250 nan 0.000 0.471 106 A N 4.008 126.646 122.820 -0.304 0.000 3.102 106 A HA 0.050 4.371 4.320 0.002 0.000 0.189 106 A C 1.364 178.879 177.584 -0.115 0.000 0.842 106 A CA 1.628 53.574 52.037 -0.151 0.000 1.137 106 A CB -1.286 17.641 19.000 -0.121 0.000 0.746 106 A HN 1.272 nan 8.150 nan 0.000 0.537 107 G N -3.632 105.110 108.800 -0.097 0.000 2.155 107 G HA2 0.524 4.485 3.960 0.002 0.000 0.130 107 G HA3 0.524 4.485 3.960 0.002 0.000 0.130 107 G C 0.357 175.229 174.900 -0.047 0.000 1.027 107 G CA 0.651 45.713 45.100 -0.063 0.000 0.705 107 G HN 2.800 nan 8.290 nan 0.000 0.496 108 A N 0.000 122.790 122.820 -0.050 0.000 2.254 108 A HA 0.000 4.321 4.320 0.002 0.000 0.244 108 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 108 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486