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 2axt_1_U DATA FIRST_RESID 37 DATA SEQUENCE EELVNVVDEK LGTAYGEKID LNNTNIAAFI QYRGLYPTLA KLIVKNAPYE DATA SEQUENCE SVEDVLNIPG LTERQKQILR ENLEHFTVTE VETALVEGGD RYNNGLYK 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.598 176.600 -0.003 0.000 1.382 37 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 37 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 38 E N -0.013 120.184 120.200 -0.004 0.000 2.183 38 E HA 0.603 4.953 4.350 0.000 0.000 0.271 38 E C -0.351 176.246 176.600 -0.005 0.000 0.919 38 E CA -0.783 55.615 56.400 -0.004 0.000 0.781 38 E CB 2.304 32.002 29.700 -0.003 0.000 1.140 38 E HN 0.439 nan 8.360 nan 0.000 0.402 39 L N 2.098 123.318 121.223 -0.005 0.000 2.292 39 L HA 0.395 4.735 4.340 0.000 0.000 0.284 39 L C -0.305 176.561 176.870 -0.007 0.000 1.065 39 L CA -0.800 54.036 54.840 -0.006 0.000 0.806 39 L CB 1.147 43.202 42.059 -0.005 0.000 1.175 39 L HN 0.124 nan 8.230 nan 0.000 0.431 40 V N 2.495 122.404 119.914 -0.009 0.000 2.656 40 V HA 0.267 4.387 4.120 0.000 0.000 0.307 40 V C -0.070 176.015 176.094 -0.014 0.000 1.051 40 V CA -0.883 61.411 62.300 -0.011 0.000 0.893 40 V CB 2.017 33.833 31.823 -0.012 0.000 0.999 40 V HN 0.700 nan 8.190 nan 0.000 0.426 41 N N 3.490 122.183 118.700 -0.013 0.000 2.439 41 N HA 0.066 4.806 4.740 0.000 0.000 0.243 41 N C 1.206 176.702 175.510 -0.024 0.000 1.088 41 N CA 0.044 53.084 53.050 -0.016 0.000 0.940 41 N CB 1.728 40.209 38.487 -0.010 0.000 1.180 41 N HN 0.640 nan 8.380 nan 0.000 0.505 42 V N 2.770 122.663 119.914 -0.034 0.000 2.370 42 V HA -0.265 3.855 4.120 0.000 0.000 0.252 42 V C 1.924 177.976 176.094 -0.070 0.000 1.068 42 V CA 1.734 64.002 62.300 -0.052 0.000 1.061 42 V CB -0.971 30.815 31.823 -0.061 0.000 0.656 42 V HN 0.385 nan 8.190 nan 0.000 0.455 43 V N 0.697 120.576 119.914 -0.058 0.000 2.379 43 V HA -0.166 3.954 4.120 0.000 0.000 0.245 43 V C 2.549 178.632 176.094 -0.017 0.000 1.044 43 V CA 2.278 64.543 62.300 -0.058 0.000 1.036 43 V CB -0.896 30.912 31.823 -0.025 0.000 0.664 43 V HN 0.497 nan 8.190 nan 0.000 0.453 44 D N -0.170 120.227 120.400 -0.003 0.000 2.144 44 D HA -0.185 4.455 4.640 0.000 0.000 0.199 44 D C 2.153 178.459 176.300 0.011 0.000 0.984 44 D CA 1.381 55.389 54.000 0.013 0.000 0.834 44 D CB -0.099 40.705 40.800 0.007 0.000 0.955 44 D HN 0.592 nan 8.370 nan 0.000 0.465 45 E N 0.494 120.689 120.200 -0.009 0.000 2.072 45 E HA -0.204 4.146 4.350 0.000 0.000 0.191 45 E C 1.711 178.305 176.600 -0.011 0.000 0.985 45 E CA 0.911 57.305 56.400 -0.010 0.000 0.801 45 E CB 0.159 29.846 29.700 -0.022 0.000 0.750 45 E HN -0.118 nan 8.360 nan 0.000 0.452 46 K N 0.501 120.873 120.400 -0.046 0.000 2.439 46 K HA -0.008 4.312 4.320 0.000 0.000 0.197 46 K C 1.248 177.903 176.600 0.092 0.000 1.041 46 K CA 0.500 56.739 56.287 -0.079 0.000 0.970 46 K CB -0.046 32.254 32.500 -0.333 0.000 0.773 46 K HN 0.174 nan 8.250 nan 0.000 0.479 47 L N -0.772 120.524 121.223 0.122 0.000 2.672 47 L HA 0.203 4.543 4.340 0.000 0.000 0.236 47 L C 1.271 178.199 176.870 0.097 0.000 1.186 47 L CA 0.193 55.135 54.840 0.170 0.000 0.977 47 L CB 0.209 42.341 42.059 0.121 0.000 1.203 47 L HN 0.293 nan 8.230 nan 0.000 0.448 48 G N -1.246 107.602 108.800 0.079 0.000 2.727 48 G HA2 -0.011 3.949 3.960 0.000 0.000 0.207 48 G HA3 -0.011 3.949 3.960 0.000 0.000 0.207 48 G C 0.818 175.753 174.900 0.058 0.000 1.060 48 G CA 0.617 45.749 45.100 0.052 0.000 0.814 48 G HN 0.325 nan 8.290 nan 0.000 0.576 49 T N -1.634 112.965 114.554 0.076 0.000 2.833 49 T HA 0.543 4.893 4.350 0.000 0.000 0.312 49 T C 2.058 176.820 174.700 0.104 0.000 1.085 49 T CA 0.750 62.897 62.100 0.078 0.000 0.955 49 T CB 0.956 69.868 68.868 0.074 0.000 1.353 49 T HN 0.311 nan 8.240 nan 0.000 0.544 50 A N -0.386 122.498 122.820 0.107 0.000 1.972 50 A HA 0.045 4.365 4.320 0.000 0.000 0.219 50 A C 1.027 178.690 177.584 0.131 0.000 1.169 50 A CA 0.811 52.910 52.037 0.105 0.000 0.635 50 A CB -1.400 17.662 19.000 0.103 0.000 0.810 50 A HN 0.838 nan 8.150 nan 0.000 0.446 51 Y N 0.677 120.990 120.300 0.021 0.000 2.650 51 Y HA 0.316 4.866 4.550 0.000 0.000 0.331 51 Y C 1.258 177.160 175.900 0.004 0.000 1.165 51 Y CA 0.665 58.770 58.100 0.009 0.000 1.473 51 Y CB 0.032 38.492 38.460 -0.001 0.000 1.224 51 Y HN 0.526 nan 8.280 nan 0.000 0.533 52 G N 4.119 112.813 108.800 -0.176 0.000 2.168 52 G HA2 -0.218 3.742 3.960 0.000 0.000 0.197 52 G HA3 -0.218 3.742 3.960 0.000 0.000 0.197 52 G C 0.414 175.288 174.900 -0.044 0.000 0.997 52 G CA 0.330 45.375 45.100 -0.092 0.000 0.658 52 G HN 0.644 nan 8.290 nan 0.000 0.513 53 E N -1.071 119.110 120.200 -0.032 0.000 2.661 53 E HA 0.226 4.576 4.350 0.000 0.000 0.202 53 E C 0.636 177.250 176.600 0.024 0.000 0.911 53 E CA 0.198 56.601 56.400 0.006 0.000 1.581 53 E CB 0.917 30.639 29.700 0.036 0.000 1.667 53 E HN 0.359 nan 8.360 nan 0.000 0.911 54 K N 0.545 120.963 120.400 0.030 0.000 2.533 54 K HA 0.463 4.783 4.320 0.000 0.000 0.272 54 K C -0.923 175.711 176.600 0.056 0.000 0.985 54 K CA -0.789 55.554 56.287 0.093 0.000 0.876 54 K CB 2.311 34.906 32.500 0.158 0.000 1.452 54 K HN -0.111 nan 8.250 nan 0.000 0.439 55 I N 2.193 122.845 120.570 0.135 0.000 2.664 55 I HA -0.083 4.087 4.170 0.000 0.000 0.284 55 I C 0.162 176.301 176.117 0.035 0.000 1.154 55 I CA 0.336 61.644 61.300 0.012 0.000 1.402 55 I CB 0.029 38.060 38.000 0.050 0.000 1.395 55 I HN 0.411 nan 8.210 nan 0.000 0.545 56 D N 7.146 127.549 120.400 0.004 0.000 2.316 56 D HA 0.131 4.771 4.640 0.000 0.000 0.245 56 D C 0.933 177.278 176.300 0.073 0.000 1.171 56 D CA -0.123 53.942 54.000 0.108 0.000 0.856 56 D CB 1.271 42.233 40.800 0.270 0.000 1.090 56 D HN 0.413 nan 8.370 nan 0.000 0.476 57 L N 3.581 124.857 121.223 0.088 0.000 2.083 57 L HA -0.156 4.184 4.340 0.000 0.000 0.209 57 L C 1.747 178.741 176.870 0.207 0.000 1.083 57 L CA 0.744 55.665 54.840 0.135 0.000 0.752 57 L CB -0.232 41.898 42.059 0.118 0.000 0.899 57 L HN 0.386 nan 8.230 nan 0.000 0.433 58 N N -0.620 118.181 118.700 0.168 0.000 2.463 58 N HA -0.041 4.699 4.740 0.000 0.000 0.181 58 N C 1.030 176.573 175.510 0.055 0.000 1.078 58 N CA 0.586 53.695 53.050 0.098 0.000 0.902 58 N CB 0.069 38.596 38.487 0.065 0.000 0.970 58 N HN 0.458 nan 8.380 nan 0.000 0.451 59 N N -0.285 118.465 118.700 0.084 0.000 2.979 59 N HA 0.014 4.754 4.740 0.000 0.000 0.247 59 N C -0.005 175.573 175.510 0.113 0.000 1.012 59 N CA 0.299 53.394 53.050 0.075 0.000 1.061 59 N CB -0.360 38.150 38.487 0.039 0.000 1.677 59 N HN -0.128 nan 8.380 nan 0.000 0.558 60 T N 3.035 117.700 114.554 0.185 0.000 2.860 60 T HA -0.115 4.235 4.350 0.000 0.000 0.295 60 T C 0.470 175.115 174.700 -0.092 0.000 1.041 60 T CA 0.496 62.610 62.100 0.024 0.000 1.132 60 T CB -0.042 68.724 68.868 -0.170 0.000 1.072 60 T HN 0.226 nan 8.240 nan 0.000 0.504 61 N N 2.509 121.137 118.700 -0.121 0.000 2.530 61 N HA 0.052 4.792 4.740 0.000 0.000 0.273 61 N C 1.426 176.838 175.510 -0.163 0.000 1.173 61 N CA -0.377 52.594 53.050 -0.132 0.000 0.967 61 N CB 0.488 38.915 38.487 -0.101 0.000 1.109 61 N HN 0.722 nan 8.380 nan 0.000 0.453 62 I N 3.119 123.660 120.570 -0.048 0.000 2.182 62 I HA -0.382 3.788 4.170 0.000 0.000 0.248 62 I C 1.840 178.089 176.117 0.220 0.000 1.073 62 I CA 1.970 63.380 61.300 0.184 0.000 1.335 62 I CB -0.131 38.021 38.000 0.253 0.000 1.031 62 I HN 0.756 nan 8.210 nan 0.000 0.420 63 A N 0.062 122.922 122.820 0.067 0.000 2.248 63 A HA 0.044 4.364 4.320 0.000 0.000 0.210 63 A C 2.255 179.745 177.584 -0.157 0.000 1.174 63 A CA 1.224 53.239 52.037 -0.037 0.000 0.750 63 A CB -0.704 18.242 19.000 -0.091 0.000 0.780 63 A HN 0.585 nan 8.150 nan 0.000 0.478 64 A N -0.857 121.803 122.820 -0.268 0.000 2.014 64 A HA 0.117 4.437 4.320 0.000 0.000 0.218 64 A C 1.610 179.004 177.584 -0.316 0.000 1.163 64 A CA 0.815 52.625 52.037 -0.379 0.000 0.652 64 A CB -0.646 18.030 19.000 -0.540 0.000 0.808 64 A HN 0.533 nan 8.150 nan 0.000 0.449 65 F N -0.124 119.852 119.950 0.044 0.000 2.699 65 F HA 0.132 4.659 4.527 0.000 0.000 0.298 65 F C 1.206 177.053 175.800 0.079 0.000 1.154 65 F CA 0.282 58.366 58.000 0.140 0.000 1.457 65 F CB -0.188 38.955 39.000 0.238 0.000 1.106 65 F HN 0.099 nan 8.300 nan 0.000 0.585 66 I N 1.234 121.818 120.570 0.024 0.000 3.688 66 I HA -0.082 4.088 4.170 0.000 0.000 0.307 66 I C 1.250 177.274 176.117 -0.155 0.000 1.287 66 I CA 0.509 61.730 61.300 -0.131 0.000 1.192 66 I CB -0.697 37.042 38.000 -0.436 0.000 1.043 66 I HN 0.368 nan 8.210 nan 0.000 0.442 67 Q N -0.440 119.221 119.800 -0.232 0.000 2.164 67 Q HA 0.216 4.556 4.340 0.000 0.000 0.226 67 Q C -0.427 175.238 176.000 -0.558 0.000 0.813 67 Q CA -0.199 55.335 55.803 -0.448 0.000 0.978 67 Q CB 0.468 28.815 28.738 -0.652 0.000 1.149 67 Q HN 0.397 nan 8.270 nan 0.000 0.489 68 Y N 0.427 120.781 120.300 0.089 0.000 2.512 68 Y HA 0.483 5.033 4.550 0.000 0.000 0.348 68 Y C -0.154 175.814 175.900 0.114 0.000 0.990 68 Y CA -1.701 56.460 58.100 0.102 0.000 1.033 68 Y CB 1.551 40.111 38.460 0.167 0.000 1.259 68 Y HN -0.081 nan 8.280 nan 0.000 0.461 69 R N 1.281 121.938 120.500 0.263 0.000 2.547 69 R HA 0.033 4.373 4.340 0.000 0.000 0.269 69 R C 0.747 177.145 176.300 0.162 0.000 0.968 69 R CA 0.944 57.144 56.100 0.166 0.000 1.101 69 R CB -0.195 30.178 30.300 0.122 0.000 0.898 69 R HN 0.933 nan 8.270 nan 0.000 0.416 70 G N 3.978 112.854 108.800 0.127 0.000 2.088 70 G HA2 -0.210 3.750 3.960 0.000 0.000 0.236 70 G HA3 -0.210 3.750 3.960 0.000 0.000 0.236 70 G C 0.094 175.073 174.900 0.132 0.000 0.582 70 G CA 0.826 45.996 45.100 0.116 0.000 1.030 70 G HN 0.575 nan 8.290 nan 0.000 0.395 71 L N 0.988 122.322 121.223 0.184 0.000 2.966 71 L HA 0.334 4.674 4.340 0.000 0.000 0.262 71 L C 1.830 178.806 176.870 0.178 0.000 1.068 71 L CA 0.370 55.323 54.840 0.189 0.000 1.004 71 L CB -0.613 41.636 42.059 0.318 0.000 1.629 71 L HN 0.429 nan 8.230 nan 0.000 0.542 72 Y N 2.011 122.383 120.300 0.119 0.000 2.387 72 Y HA 0.011 4.561 4.550 0.000 0.000 0.234 72 Y C -0.798 175.139 175.900 0.062 0.000 1.007 72 Y CA 1.469 59.641 58.100 0.119 0.000 1.012 72 Y CB -1.811 36.729 38.460 0.134 0.000 1.017 72 Y HN 0.036 nan 8.280 nan 0.000 0.486 73 P HA -0.349 nan 4.420 nan 0.000 0.239 73 P C 1.464 178.552 177.300 -0.353 0.000 0.760 73 P CA 3.689 66.481 63.100 -0.514 0.000 1.081 73 P CB -0.645 30.981 31.700 -0.123 0.000 0.756 74 T N -1.293 113.159 114.554 -0.171 0.000 2.851 74 T HA -0.002 4.348 4.350 0.000 0.000 0.262 74 T C 1.882 176.510 174.700 -0.120 0.000 1.043 74 T CA 1.054 63.082 62.100 -0.120 0.000 1.140 74 T CB -0.763 68.066 68.868 -0.066 0.000 0.872 74 T HN 0.023 nan 8.240 nan 0.000 0.446 75 L N 0.818 121.967 121.223 -0.123 0.000 2.056 75 L HA -0.011 4.329 4.340 0.000 0.000 0.207 75 L C 3.100 179.803 176.870 -0.278 0.000 1.078 75 L CA 1.060 55.807 54.840 -0.156 0.000 0.749 75 L CB -0.695 41.289 42.059 -0.126 0.000 0.901 75 L HN 0.246 nan 8.230 nan 0.000 0.433 76 A N 0.347 122.950 122.820 -0.362 0.000 1.892 76 A HA -0.314 4.006 4.320 0.000 0.000 0.218 76 A C 2.367 179.837 177.584 -0.191 0.000 1.188 76 A CA 2.334 54.060 52.037 -0.519 0.000 0.631 76 A CB -0.574 18.378 19.000 -0.080 0.000 0.822 76 A HN 0.375 nan 8.150 nan 0.000 0.447 77 K N -0.536 119.802 120.400 -0.103 0.000 2.147 77 K HA -0.060 4.260 4.320 0.000 0.000 0.205 77 K C 1.872 178.483 176.600 0.020 0.000 1.049 77 K CA 1.199 57.495 56.287 0.015 0.000 0.936 77 K CB -0.251 32.236 32.500 -0.021 0.000 0.722 77 K HN 0.512 nan 8.250 nan 0.000 0.446 78 L N 0.761 121.956 121.223 -0.046 0.000 2.007 78 L HA -0.146 4.194 4.340 0.000 0.000 0.205 78 L C 2.389 179.270 176.870 0.019 0.000 1.073 78 L CA 1.001 55.833 54.840 -0.014 0.000 0.744 78 L CB -0.374 41.661 42.059 -0.040 0.000 0.898 78 L HN 0.194 nan 8.230 nan 0.000 0.435 79 I N -0.557 119.968 120.570 -0.075 0.000 2.068 79 I HA -0.361 3.809 4.170 0.000 0.000 0.238 79 I C 2.484 178.701 176.117 0.167 0.000 1.046 79 I CA 1.713 63.000 61.300 -0.021 0.000 1.306 79 I CB -0.690 37.122 38.000 -0.312 0.000 1.023 79 I HN 0.050 nan 8.210 nan 0.000 0.399 80 V N 0.682 120.663 119.914 0.112 0.000 2.282 80 V HA -0.300 3.820 4.120 0.000 0.000 0.249 80 V C 2.338 178.510 176.094 0.130 0.000 1.057 80 V CA 2.138 64.516 62.300 0.129 0.000 1.032 80 V CB -0.779 31.089 31.823 0.075 0.000 0.645 80 V HN 0.357 nan 8.190 nan 0.000 0.447 81 K N 0.622 121.114 120.400 0.153 0.000 2.574 81 K HA -0.035 4.285 4.320 0.000 0.000 0.193 81 K C 0.653 177.302 176.600 0.082 0.000 1.035 81 K CA 0.539 56.911 56.287 0.142 0.000 0.982 81 K CB -0.274 32.294 32.500 0.114 0.000 0.795 81 K HN 0.445 nan 8.250 nan 0.000 0.491 82 N N 0.945 119.693 118.700 0.080 0.000 2.914 82 N HA 0.204 4.944 4.740 0.000 0.000 0.304 82 N C -0.811 174.568 175.510 -0.219 0.000 1.727 82 N CA 0.556 53.613 53.050 0.012 0.000 0.986 82 N CB 0.821 39.395 38.487 0.146 0.000 1.297 82 N HN 0.239 nan 8.380 nan 0.000 0.490 83 A N 1.531 124.246 122.820 -0.174 0.000 6.243 83 A HA -0.221 4.099 4.320 0.000 0.000 0.382 83 A C -2.354 174.950 177.584 -0.467 0.000 1.885 83 A CA 0.033 51.926 52.037 -0.240 0.000 1.128 83 A CB -1.940 16.946 19.000 -0.191 0.000 1.259 83 A HN 0.306 nan 8.150 nan 0.000 0.486 84 P HA 0.536 nan 4.420 nan 0.000 0.276 84 P C -0.865 176.081 177.300 -0.590 0.000 1.261 84 P CA 0.127 63.015 63.100 -0.354 0.000 0.800 84 P CB 0.196 31.808 31.700 -0.146 0.000 1.066 85 Y N -0.631 119.680 120.300 0.017 0.000 2.350 85 Y HA 0.239 4.789 4.550 0.000 0.000 0.338 85 Y C 1.460 177.375 175.900 0.024 0.000 0.961 85 Y CA -0.185 57.928 58.100 0.022 0.000 1.100 85 Y CB 1.596 40.072 38.460 0.028 0.000 1.179 85 Y HN 0.394 nan 8.280 nan 0.000 0.454 86 E N 1.558 121.842 120.200 0.140 0.000 2.338 86 E HA -0.046 4.304 4.350 0.000 0.000 0.197 86 E C -0.280 176.382 176.600 0.103 0.000 1.007 86 E CA 0.887 57.341 56.400 0.090 0.000 0.849 86 E CB 0.196 29.934 29.700 0.063 0.000 0.774 86 E HN 0.583 nan 8.360 nan 0.000 0.506 87 S N -2.426 113.359 115.700 0.142 0.000 2.608 87 S HA 0.092 4.562 4.470 0.000 0.000 0.285 87 S C 0.672 175.337 174.600 0.108 0.000 1.108 87 S CA -0.710 57.557 58.200 0.112 0.000 0.858 87 S CB 1.064 64.309 63.200 0.076 0.000 1.077 87 S HN -0.146 nan 8.310 nan 0.000 0.450 88 V N 1.637 121.607 119.914 0.092 0.000 2.233 88 V HA -0.352 3.768 4.120 0.000 0.000 0.256 88 V C 2.540 178.655 176.094 0.034 0.000 1.069 88 V CA 2.786 65.134 62.300 0.080 0.000 1.054 88 V CB -1.520 30.362 31.823 0.099 0.000 0.664 88 V HN 0.996 nan 8.190 nan 0.000 0.453 89 E N 0.350 120.569 120.200 0.032 0.000 2.169 89 E HA -0.262 4.088 4.350 0.000 0.000 0.202 89 E C 1.702 178.304 176.600 0.003 0.000 1.016 89 E CA 1.708 58.116 56.400 0.013 0.000 0.817 89 E CB -0.768 28.942 29.700 0.015 0.000 0.736 89 E HN 0.748 nan 8.360 nan 0.000 0.462 90 D N -0.405 120.014 120.400 0.032 0.000 2.292 90 D HA -0.165 4.476 4.640 0.000 0.000 0.205 90 D C 1.630 177.926 176.300 -0.007 0.000 0.994 90 D CA 1.037 55.083 54.000 0.076 0.000 0.897 90 D CB -0.144 40.785 40.800 0.215 0.000 0.907 90 D HN 0.085 nan 8.370 nan 0.000 0.467 91 V N 0.516 120.300 119.914 -0.218 0.000 2.287 91 V HA -0.263 3.857 4.120 0.000 0.000 0.248 91 V C 2.436 178.468 176.094 -0.104 0.000 1.053 91 V CA 1.261 63.350 62.300 -0.352 0.000 1.027 91 V CB -0.646 30.995 31.823 -0.305 0.000 0.646 91 V HN 0.305 nan 8.190 nan 0.000 0.447 92 L N 0.820 122.013 121.223 -0.049 0.000 2.270 92 L HA -0.202 4.138 4.340 0.000 0.000 0.217 92 L C 1.663 178.535 176.870 0.003 0.000 1.107 92 L CA 1.321 56.151 54.840 -0.016 0.000 0.772 92 L CB -0.709 41.345 42.059 -0.009 0.000 0.902 92 L HN 0.486 nan 8.230 nan 0.000 0.439 93 N N -0.063 118.650 118.700 0.022 0.000 2.268 93 N HA 0.232 4.972 4.740 0.000 0.000 0.204 93 N C 0.415 175.959 175.510 0.057 0.000 1.124 93 N CA 0.100 53.175 53.050 0.041 0.000 0.838 93 N CB 0.447 38.967 38.487 0.054 0.000 0.994 93 N HN 0.286 nan 8.380 nan 0.000 0.489 94 I N 2.105 122.708 120.570 0.056 0.000 2.692 94 I HA 0.054 4.224 4.170 0.000 0.000 0.284 94 I C -1.809 174.333 176.117 0.041 0.000 1.159 94 I CA -1.416 59.926 61.300 0.070 0.000 1.423 94 I CB 0.282 38.321 38.000 0.065 0.000 1.380 94 I HN -0.268 nan 8.210 nan 0.000 0.580 95 P HA -0.059 nan 4.420 nan 0.000 0.264 95 P C 0.412 177.722 177.300 0.016 0.000 1.179 95 P CA 0.502 63.617 63.100 0.025 0.000 0.763 95 P CB 0.335 32.050 31.700 0.024 0.000 0.806 96 G N 2.544 111.351 108.800 0.011 0.000 2.421 96 G HA2 -0.263 3.697 3.960 0.000 0.000 0.300 96 G HA3 -0.263 3.697 3.960 0.000 0.000 0.300 96 G C -0.148 174.754 174.900 0.003 0.000 0.974 96 G CA -0.158 44.946 45.100 0.006 0.000 1.062 96 G HN 0.428 nan 8.290 nan 0.000 0.514 97 L N 0.698 121.923 121.223 0.004 0.000 2.312 97 L HA 0.486 4.826 4.340 0.000 0.000 0.281 97 L C 1.449 178.318 176.870 -0.002 0.000 1.070 97 L CA -0.340 54.500 54.840 -0.001 0.000 0.805 97 L CB 1.307 43.365 42.059 -0.001 0.000 1.174 97 L HN 0.415 nan 8.230 nan 0.000 0.434 98 T N -1.319 113.233 114.554 -0.004 0.000 2.913 98 T HA 0.200 4.550 4.350 0.000 0.000 0.297 98 T C 1.119 175.817 174.700 -0.004 0.000 1.029 98 T CA -0.061 62.037 62.100 -0.003 0.000 1.104 98 T CB 1.470 70.337 68.868 -0.003 0.000 0.964 98 T HN 0.743 nan 8.240 nan 0.000 0.532 99 E N 1.221 121.419 120.200 -0.003 0.000 2.501 99 E HA -0.123 4.227 4.350 0.000 0.000 0.203 99 E C 1.959 178.555 176.600 -0.006 0.000 1.072 99 E CA 1.378 57.775 56.400 -0.005 0.000 0.885 99 E CB -0.589 29.108 29.700 -0.004 0.000 0.813 99 E HN 0.733 nan 8.360 nan 0.000 0.556 100 R N -0.313 120.185 120.500 -0.004 0.000 2.087 100 R HA 0.109 4.449 4.340 0.000 0.000 0.213 100 R C 2.320 178.619 176.300 -0.003 0.000 1.137 100 R CA 1.436 57.534 56.100 -0.003 0.000 1.022 100 R CB -0.361 29.938 30.300 -0.000 0.000 0.920 100 R HN 0.465 nan 8.270 nan 0.000 0.451 101 Q N 0.611 120.409 119.800 -0.003 0.000 2.077 101 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 101 Q C 1.912 177.910 176.000 -0.005 0.000 0.989 101 Q CA 2.141 57.942 55.803 -0.003 0.000 0.853 101 Q CB -0.156 28.577 28.738 -0.008 0.000 0.907 101 Q HN 0.288 nan 8.270 nan 0.000 0.418 102 K N 0.582 120.978 120.400 -0.007 0.000 2.063 102 K HA -0.244 4.076 4.320 0.000 0.000 0.208 102 K C 2.146 178.736 176.600 -0.016 0.000 1.048 102 K CA 1.441 57.721 56.287 -0.010 0.000 0.928 102 K CB -0.141 32.354 32.500 -0.009 0.000 0.713 102 K HN 0.231 nan 8.250 nan 0.000 0.442 103 Q N 0.886 120.676 119.800 -0.016 0.000 2.124 103 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 103 Q C 1.982 177.964 176.000 -0.030 0.000 0.977 103 Q CA 1.246 57.036 55.803 -0.022 0.000 0.850 103 Q CB 0.041 28.769 28.738 -0.016 0.000 0.901 103 Q HN 0.314 nan 8.270 nan 0.000 0.429 104 I N 0.045 120.604 120.570 -0.018 0.000 2.193 104 I HA -0.285 3.885 4.170 0.000 0.000 0.240 104 I C 2.203 178.296 176.117 -0.039 0.000 1.084 104 I CA 0.766 62.055 61.300 -0.019 0.000 1.365 104 I CB -0.354 37.653 38.000 0.011 0.000 1.064 104 I HN 0.235 nan 8.210 nan 0.000 0.410 105 L N 0.530 121.745 121.223 -0.013 0.000 2.021 105 L HA -0.291 4.049 4.340 0.000 0.000 0.215 105 L C 2.888 179.706 176.870 -0.087 0.000 1.074 105 L CA 1.666 56.507 54.840 0.002 0.000 0.760 105 L CB -0.542 41.537 42.059 0.033 0.000 0.889 105 L HN 0.212 nan 8.230 nan 0.000 0.433 106 R N -0.391 120.062 120.500 -0.079 0.000 2.091 106 R HA -0.184 4.156 4.340 0.000 0.000 0.238 106 R C 2.158 178.358 176.300 -0.168 0.000 1.136 106 R CA 1.555 57.591 56.100 -0.107 0.000 0.959 106 R CB -0.283 29.973 30.300 -0.073 0.000 0.856 106 R HN 0.511 nan 8.270 nan 0.000 0.437 107 E N 0.233 120.340 120.200 -0.155 0.000 2.085 107 E HA -0.146 4.204 4.350 0.000 0.000 0.194 107 E C 1.300 177.701 176.600 -0.331 0.000 0.994 107 E CA 0.937 57.224 56.400 -0.190 0.000 0.801 107 E CB -0.053 29.573 29.700 -0.125 0.000 0.743 107 E HN 0.372 nan 8.360 nan 0.000 0.453 108 N N 0.535 118.990 118.700 -0.407 0.000 2.336 108 N HA 0.043 4.783 4.740 0.000 0.000 0.189 108 N C 1.615 176.465 175.510 -1.101 0.000 1.113 108 N CA 0.124 52.749 53.050 -0.708 0.000 0.858 108 N CB 0.350 38.498 38.487 -0.565 0.000 0.970 108 N HN 0.174 nan 8.380 nan 0.000 0.471 109 L N 1.352 122.126 121.223 -0.748 0.000 2.189 109 L HA -0.188 4.152 4.340 0.000 0.000 0.214 109 L C 2.219 178.813 176.870 -0.459 0.000 1.097 109 L CA 1.271 55.765 54.840 -0.578 0.000 0.764 109 L CB -0.441 41.480 42.059 -0.230 0.000 0.900 109 L HN 0.315 nan 8.230 nan 0.000 0.436 110 E N -1.241 118.643 120.200 -0.526 0.000 2.478 110 E HA -0.179 4.171 4.350 0.000 0.000 0.198 110 E C 1.119 177.501 176.600 -0.362 0.000 1.046 110 E CA 0.757 56.908 56.400 -0.415 0.000 0.870 110 E CB -0.076 29.346 29.700 -0.463 0.000 0.818 110 E HN 0.573 nan 8.360 nan 0.000 0.527 111 H N -0.641 118.222 119.070 -0.345 0.000 2.755 111 H HA 0.303 4.860 4.556 0.000 0.000 0.273 111 H C -0.123 175.328 175.328 0.205 0.000 1.055 111 H CA -0.273 55.679 56.048 -0.160 0.000 1.191 111 H CB 0.057 29.562 29.762 -0.428 0.000 1.536 111 H HN 0.140 nan 8.280 nan 0.000 0.529 112 F N 0.316 120.323 119.950 0.095 0.000 2.461 112 F HA 0.494 5.021 4.527 0.000 0.000 0.332 112 F C 0.601 176.444 175.800 0.072 0.000 1.073 112 F CA -0.585 57.475 58.000 0.100 0.000 1.017 112 F CB 1.863 40.907 39.000 0.074 0.000 1.301 112 F HN -0.158 nan 8.300 nan 0.000 0.492 113 T N -0.178 114.543 114.554 0.279 0.000 2.658 113 T HA 0.484 4.834 4.350 0.000 0.000 0.306 113 T C -1.654 173.138 174.700 0.153 0.000 1.544 113 T CA -0.641 61.565 62.100 0.177 0.000 0.991 113 T CB 2.138 71.095 68.868 0.148 0.000 1.774 113 T HN 0.318 nan 8.240 nan 0.000 0.479 114 V N 0.753 120.746 119.914 0.131 0.000 3.000 114 V HA 0.765 4.885 4.120 0.000 0.000 0.300 114 V C -1.061 175.093 176.094 0.100 0.000 1.251 114 V CA -0.526 61.850 62.300 0.125 0.000 0.972 114 V CB 2.499 34.400 31.823 0.131 0.000 1.065 114 V HN 1.107 nan 8.190 nan 0.000 0.431 115 T N 1.654 116.259 114.554 0.084 0.000 2.843 115 T HA 0.388 4.738 4.350 0.000 0.000 0.302 115 T C -1.070 173.643 174.700 0.022 0.000 1.232 115 T CA -0.792 61.337 62.100 0.049 0.000 1.009 115 T CB 1.965 70.858 68.868 0.041 0.000 1.254 115 T HN 0.618 nan 8.240 nan 0.000 0.504 116 E N 1.330 121.530 120.200 -0.000 0.000 2.608 116 E HA 0.043 4.393 4.350 0.000 0.000 0.259 116 E C 0.029 176.610 176.600 -0.031 0.000 0.951 116 E CA 0.148 56.540 56.400 -0.014 0.000 0.945 116 E CB 0.467 30.154 29.700 -0.022 0.000 0.916 116 E HN 0.328 nan 8.360 nan 0.000 0.477 117 V N 3.373 123.271 119.914 -0.028 0.000 2.557 117 V HA -0.145 3.975 4.120 0.000 0.000 0.301 117 V C 0.677 176.739 176.094 -0.054 0.000 1.026 117 V CA 0.670 62.947 62.300 -0.038 0.000 1.137 117 V CB 0.586 32.388 31.823 -0.035 0.000 0.917 117 V HN 0.519 nan 8.190 nan 0.000 0.484 118 E N 4.183 124.336 120.200 -0.078 0.000 2.063 118 E HA 0.289 4.639 4.350 0.000 0.000 0.265 118 E C 1.028 177.584 176.600 -0.073 0.000 0.919 118 E CA -0.152 56.192 56.400 -0.093 0.000 0.756 118 E CB 1.194 30.800 29.700 -0.156 0.000 1.120 118 E HN 0.742 nan 8.360 nan 0.000 0.414 119 T N 3.205 117.727 114.554 -0.052 0.000 2.624 119 T HA -0.332 4.018 4.350 0.000 0.000 0.266 119 T C 1.728 176.406 174.700 -0.038 0.000 1.050 119 T CA 2.143 64.220 62.100 -0.038 0.000 1.163 119 T CB -0.460 68.391 68.868 -0.030 0.000 0.861 119 T HN 0.586 nan 8.240 nan 0.000 0.443 120 A N 0.933 123.726 122.820 -0.045 0.000 1.958 120 A HA -0.054 4.266 4.320 0.000 0.000 0.221 120 A C 2.312 179.872 177.584 -0.041 0.000 1.178 120 A CA 1.511 53.524 52.037 -0.040 0.000 0.642 120 A CB -0.814 18.158 19.000 -0.047 0.000 0.816 120 A HN 0.556 nan 8.150 nan 0.000 0.453 121 L N -1.238 119.949 121.223 -0.059 0.000 2.477 121 L HA 0.001 4.341 4.340 0.000 0.000 0.220 121 L C 1.940 178.788 176.870 -0.037 0.000 1.106 121 L CA 0.233 55.043 54.840 -0.050 0.000 0.851 121 L CB 0.176 42.182 42.059 -0.087 0.000 0.994 121 L HN 0.256 nan 8.230 nan 0.000 0.462 122 V N -1.916 117.975 119.914 -0.037 0.000 2.788 122 V HA 0.025 4.145 4.120 0.000 0.000 0.241 122 V C 1.037 177.124 176.094 -0.011 0.000 1.083 122 V CA 0.108 62.390 62.300 -0.030 0.000 1.103 122 V CB 0.058 31.863 31.823 -0.030 0.000 0.800 122 V HN 0.186 nan 8.190 nan 0.000 0.476 123 E N 1.085 121.280 120.200 -0.008 0.000 2.458 123 E HA 0.273 4.623 4.350 0.000 0.000 0.264 123 E C 1.221 177.831 176.600 0.017 0.000 1.097 123 E CA 0.995 57.398 56.400 0.005 0.000 0.973 123 E CB 0.096 29.795 29.700 -0.001 0.000 0.963 123 E HN 0.515 nan 8.360 nan 0.000 0.451 124 G N 1.974 110.792 108.800 0.029 0.000 2.225 124 G HA2 -0.216 3.744 3.960 0.000 0.000 0.267 124 G HA3 -0.216 3.744 3.960 0.000 0.000 0.267 124 G C 0.982 175.922 174.900 0.067 0.000 1.024 124 G CA 0.799 45.923 45.100 0.040 0.000 0.784 124 G HN 1.566 nan 8.290 nan 0.000 0.507 125 G N -0.718 108.141 108.800 0.098 0.000 2.200 125 G HA2 -0.342 3.618 3.960 0.000 0.000 0.267 125 G HA3 -0.342 3.618 3.960 0.000 0.000 0.267 125 G C 0.825 175.806 174.900 0.136 0.000 0.993 125 G CA 1.156 46.372 45.100 0.193 0.000 0.701 125 G HN 0.748 nan 8.290 nan 0.000 0.524 126 D N -0.353 120.075 120.400 0.046 0.000 2.322 126 D HA -0.085 4.555 4.640 0.000 0.000 0.210 126 D C 2.469 178.740 176.300 -0.048 0.000 0.983 126 D CA 1.142 55.144 54.000 0.004 0.000 0.902 126 D CB -0.084 40.710 40.800 -0.010 0.000 0.905 126 D HN 0.644 nan 8.370 nan 0.000 0.483 127 R N -0.971 119.445 120.500 -0.139 0.000 2.299 127 R HA 0.006 4.346 4.340 0.000 0.000 0.197 127 R C 1.071 177.132 176.300 -0.397 0.000 0.971 127 R CA 0.508 56.432 56.100 -0.294 0.000 1.030 127 R CB 0.061 30.115 30.300 -0.409 0.000 0.932 127 R HN 0.392 nan 8.270 nan 0.000 0.477 128 Y N -1.098 119.229 120.300 0.045 0.000 2.535 128 Y HA 0.223 4.773 4.550 0.000 0.000 0.266 128 Y C 0.772 176.696 175.900 0.039 0.000 1.088 128 Y CA -0.285 57.850 58.100 0.058 0.000 1.285 128 Y CB 0.681 39.173 38.460 0.054 0.000 1.166 128 Y HN -0.101 nan 8.280 nan 0.000 0.525 129 N N 0.815 119.597 118.700 0.137 0.000 2.751 129 N HA -0.013 4.727 4.740 0.000 0.000 0.238 129 N C -0.716 174.778 175.510 -0.027 0.000 1.351 129 N CA -0.010 53.065 53.050 0.042 0.000 0.751 129 N CB 0.116 38.656 38.487 0.087 0.000 1.342 129 N HN 0.271 nan 8.380 nan 0.000 0.540 130 N N 1.604 120.256 118.700 -0.080 0.000 2.501 130 N HA 0.028 4.768 4.740 0.000 0.000 0.195 130 N C 0.992 176.434 175.510 -0.114 0.000 1.213 130 N CA 0.981 53.983 53.050 -0.081 0.000 0.864 130 N CB -0.201 38.237 38.487 -0.082 0.000 0.999 130 N HN 0.618 nan 8.380 nan 0.000 0.454 131 G N -0.309 108.384 108.800 -0.178 0.000 2.159 131 G HA2 -0.225 3.735 3.960 0.000 0.000 0.256 131 G HA3 -0.225 3.735 3.960 0.000 0.000 0.256 131 G C -0.317 174.401 174.900 -0.303 0.000 0.977 131 G CA 0.289 45.278 45.100 -0.186 0.000 0.652 131 G HN 0.346 nan 8.290 nan 0.000 0.531 132 L N -0.949 120.011 121.223 -0.437 0.000 2.334 132 L HA 0.843 5.183 4.340 0.000 0.000 0.272 132 L C 0.359 176.854 176.870 -0.626 0.000 1.020 132 L CA -1.072 53.547 54.840 -0.369 0.000 0.812 132 L CB 1.429 43.373 42.059 -0.192 0.000 1.264 132 L HN 0.110 nan 8.230 nan 0.000 0.439 133 Y N -0.205 120.089 120.300 -0.009 0.000 3.141 133 Y HA 0.399 4.949 4.550 -0.000 0.000 0.290 133 Y C -0.088 175.801 175.900 -0.019 0.000 1.817 133 Y CA -1.018 57.075 58.100 -0.011 0.000 1.067 133 Y CB 0.801 39.259 38.460 -0.003 0.000 1.645 133 Y HN 0.310 nan 8.280 nan 0.000 0.470 134 K N 0.000 120.509 120.400 0.181 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.333 56.287 0.077 0.000 0.838 134 K CB 0.000 32.527 32.500 0.046 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543