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 1oar_1_O DATA FIRST_RESID 3 DATA SEQUENCE VVTQESALTT SPGETVTLTc RSSTXAVTTS NYANWVQEKP DHLFTGLIGG DATA SEQUENCE TNNRAPGVPA RFSGSLIGNK AALTITGAQT EDEAIYFcAL WYSNHLVFGG DATA SEQUENCE GTKLTVL 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.122 176.094 0.047 0.000 1.182 3 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 3 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 4 V N 3.524 123.486 119.914 0.080 0.000 2.313 4 V HA 0.484 4.604 4.120 -0.000 0.000 0.278 4 V C 0.360 176.508 176.094 0.090 0.000 1.017 4 V CA -0.367 61.991 62.300 0.097 0.000 0.823 4 V CB 1.792 33.677 31.823 0.104 0.000 1.010 4 V HN 0.893 nan 8.190 nan 0.000 0.443 5 T N 5.623 120.225 114.554 0.079 0.000 2.771 5 T HA 0.491 4.841 4.350 -0.000 0.000 0.291 5 T C -0.255 174.498 174.700 0.089 0.000 0.954 5 T CA -0.336 61.812 62.100 0.080 0.000 1.045 5 T CB 1.024 69.932 68.868 0.066 0.000 0.917 5 T HN 0.675 nan 8.240 nan 0.000 0.484 6 Q N 1.612 121.471 119.800 0.099 0.000 2.387 6 Q HA 0.342 4.682 4.340 -0.000 0.000 0.273 6 Q C -0.652 175.405 176.000 0.096 0.000 1.089 6 Q CA -1.018 54.855 55.803 0.115 0.000 0.824 6 Q CB 2.110 30.927 28.738 0.130 0.000 1.367 6 Q HN 0.574 nan 8.270 nan 0.000 0.443 7 E N 0.507 120.766 120.200 0.097 0.000 2.413 7 E HA -0.068 4.282 4.350 -0.000 0.000 0.263 7 E C 0.582 177.218 176.600 0.059 0.000 1.015 7 E CA 0.235 56.676 56.400 0.069 0.000 0.916 7 E CB 0.819 30.555 29.700 0.060 0.000 0.947 7 E HN 0.559 nan 8.360 nan 0.000 0.440 8 S N 2.437 118.165 115.700 0.047 0.000 2.345 8 S HA 0.011 4.481 4.470 -0.000 0.000 0.220 8 S C 0.411 175.029 174.600 0.029 0.000 1.031 8 S CA 0.948 59.172 58.200 0.039 0.000 0.996 8 S CB 0.138 63.360 63.200 0.037 0.000 0.882 8 S HN 0.583 nan 8.310 nan 0.000 0.445 9 A N -0.015 122.821 122.820 0.028 0.000 2.549 9 A HA 0.730 5.050 4.320 -0.000 0.000 0.297 9 A C -1.529 176.066 177.584 0.019 0.000 1.061 9 A CA -0.720 51.331 52.037 0.023 0.000 0.690 9 A CB 1.135 20.146 19.000 0.019 0.000 1.287 9 A HN 0.414 nan 8.150 nan 0.000 0.402 10 L N 0.810 122.044 121.223 0.017 0.000 2.409 10 L HA 0.684 5.024 4.340 -0.000 0.000 0.262 10 L C -0.566 176.306 176.870 0.003 0.000 0.992 10 L CA -0.584 54.259 54.840 0.005 0.000 0.817 10 L CB 2.887 44.942 42.059 -0.007 0.000 1.350 10 L HN 0.727 nan 8.230 nan 0.000 0.411 11 T N 0.439 114.991 114.554 -0.004 0.000 2.824 11 T HA 0.554 4.904 4.350 -0.000 0.000 0.282 11 T C -0.403 174.287 174.700 -0.016 0.000 0.993 11 T CA -0.308 61.789 62.100 -0.005 0.000 0.967 11 T CB 2.065 70.932 68.868 -0.003 0.000 0.960 11 T HN 0.641 nan 8.240 nan 0.000 0.441 12 T N 1.215 115.758 114.554 -0.018 0.000 2.716 12 T HA 0.754 5.104 4.350 -0.000 0.000 0.286 12 T C -0.983 173.703 174.700 -0.023 0.000 1.052 12 T CA -0.444 61.639 62.100 -0.029 0.000 1.024 12 T CB 1.665 70.505 68.868 -0.047 0.000 1.349 12 T HN 0.473 nan 8.240 nan 0.000 0.525 13 S N 1.474 117.156 115.700 -0.030 0.000 2.599 13 S HA 0.697 5.167 4.470 -0.000 0.000 0.287 13 S C -2.799 171.781 174.600 -0.033 0.000 1.105 13 S CA -1.057 57.127 58.200 -0.025 0.000 0.899 13 S CB 1.774 64.960 63.200 -0.023 0.000 1.100 13 S HN 0.575 nan 8.310 nan 0.000 0.482 14 P HA 0.199 nan 4.420 nan 0.000 0.264 14 P C 0.929 178.204 177.300 -0.041 0.000 1.183 14 P CA 1.168 64.248 63.100 -0.033 0.000 0.763 14 P CB 0.180 31.866 31.700 -0.023 0.000 0.807 15 G N 1.374 110.142 108.800 -0.053 0.000 2.363 15 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.238 15 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.238 15 G C 0.440 175.301 174.900 -0.064 0.000 1.062 15 G CA -0.118 44.949 45.100 -0.056 0.000 0.629 15 G HN 0.512 nan 8.290 nan 0.000 0.514 16 E N 0.898 121.062 120.200 -0.061 0.000 2.451 16 E HA 0.442 4.792 4.350 -0.000 0.000 0.256 16 E C 0.250 176.799 176.600 -0.084 0.000 1.294 16 E CA 0.601 56.963 56.400 -0.064 0.000 1.005 16 E CB 0.089 29.756 29.700 -0.055 0.000 0.990 16 E HN 0.264 nan 8.360 nan 0.000 0.505 17 T N 0.357 114.862 114.554 -0.082 0.000 2.807 17 T HA 0.467 4.817 4.350 -0.000 0.000 0.279 17 T C -0.798 173.843 174.700 -0.099 0.000 0.993 17 T CA -0.500 61.540 62.100 -0.100 0.000 0.970 17 T CB 1.281 70.097 68.868 -0.087 0.000 0.950 17 T HN 0.155 nan 8.240 nan 0.000 0.441 18 V N 3.292 123.129 119.914 -0.127 0.000 2.789 18 V HA 0.728 4.847 4.120 -0.000 0.000 0.311 18 V C -0.845 175.157 176.094 -0.154 0.000 1.073 18 V CA -0.308 61.917 62.300 -0.124 0.000 0.921 18 V CB 2.540 34.289 31.823 -0.123 0.000 1.009 18 V HN 0.967 nan 8.190 nan 0.000 0.426 19 T N 7.217 121.693 114.554 -0.130 0.000 2.841 19 T HA 0.673 5.022 4.350 -0.000 0.000 0.285 19 T C -1.032 173.591 174.700 -0.128 0.000 0.991 19 T CA -0.281 61.731 62.100 -0.146 0.000 0.966 19 T CB 1.259 70.065 68.868 -0.103 0.000 0.962 19 T HN 0.364 nan 8.240 nan 0.000 0.438 20 L N 3.378 124.487 121.223 -0.189 0.000 2.325 20 L HA 0.708 5.048 4.340 -0.000 0.000 0.278 20 L C 0.885 177.773 176.870 0.030 0.000 1.023 20 L CA -0.434 54.352 54.840 -0.091 0.000 0.811 20 L CB 1.803 43.774 42.059 -0.148 0.000 1.249 20 L HN 0.807 nan 8.230 nan 0.000 0.431 21 T N -1.806 112.858 114.554 0.184 0.000 2.942 21 T HA 0.609 4.959 4.350 -0.000 0.000 0.289 21 T C -0.707 174.213 174.700 0.366 0.000 1.044 21 T CA -0.762 61.501 62.100 0.271 0.000 1.023 21 T CB 1.669 70.622 68.868 0.142 0.000 1.123 21 T HN 0.619 nan 8.240 nan 0.000 0.512 22 c N 2.363 121.143 118.600 0.300 0.000 2.383 22 c HA 0.791 5.360 4.570 -0.000 0.000 0.330 22 c C -0.274 173.870 174.090 0.090 0.000 1.168 22 c CA -0.602 55.809 56.329 0.135 0.000 1.374 22 c CB -0.063 42.426 42.510 -0.035 0.000 2.014 22 c HN 1.056 nan 8.230 nan 0.000 0.439 23 R N 3.123 123.670 120.500 0.077 0.000 2.540 23 R HA 0.711 5.051 4.340 -0.000 0.000 0.287 23 R C -0.406 175.937 176.300 0.071 0.000 0.980 23 R CA 0.124 56.265 56.100 0.069 0.000 0.966 23 R CB 1.503 31.843 30.300 0.067 0.000 1.106 23 R HN 0.739 nan 8.270 nan 0.000 0.480 24 S N 1.147 116.893 115.700 0.076 0.000 2.473 24 S HA 0.269 4.739 4.470 -0.000 0.000 0.307 24 S C 0.586 175.240 174.600 0.088 0.000 1.094 24 S CA -0.152 58.117 58.200 0.115 0.000 1.070 24 S CB 1.174 64.457 63.200 0.139 0.000 1.019 24 S HN 0.724 nan 8.310 nan 0.000 0.480 25 S N 3.128 118.872 115.700 0.073 0.000 2.436 25 S HA 0.025 4.495 4.470 -0.000 0.000 0.228 25 S C 1.249 175.866 174.600 0.028 0.000 1.014 25 S CA 0.840 59.060 58.200 0.034 0.000 0.950 25 S CB -0.961 62.242 63.200 0.006 0.000 0.784 25 S HN 0.998 nan 8.310 nan 0.000 0.504 29 V N 2.531 122.449 119.914 0.007 0.000 2.637 29 V HA 0.595 4.715 4.120 -0.000 0.000 0.296 29 V C 1.000 177.072 176.094 -0.037 0.000 1.046 29 V CA 1.008 63.292 62.300 -0.026 0.000 1.066 29 V CB 1.152 32.967 31.823 -0.013 0.000 0.968 29 V HN 1.375 nan 8.190 nan 0.000 0.483 30 T N -0.447 114.062 114.554 -0.074 0.000 2.838 30 T HA 0.309 4.659 4.350 -0.000 0.000 0.292 30 T C 1.133 175.740 174.700 -0.156 0.000 1.113 30 T CA 0.094 62.142 62.100 -0.088 0.000 1.008 30 T CB 1.539 70.362 68.868 -0.076 0.000 1.259 30 T HN 0.701 nan 8.240 nan 0.000 0.520 31 T N -0.647 113.796 114.554 -0.184 0.000 2.803 31 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 31 T C 2.204 176.517 174.700 -0.644 0.000 1.052 31 T CA 1.861 63.772 62.100 -0.316 0.000 1.136 31 T CB -1.110 67.612 68.868 -0.243 0.000 0.864 31 T HN 0.949 nan 8.240 nan 0.000 0.467 32 S N 2.042 117.479 115.700 -0.439 0.000 2.469 32 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 32 S C 1.686 176.145 174.600 -0.234 0.000 0.998 32 S CA 1.222 59.190 58.200 -0.386 0.000 0.957 32 S CB -0.970 62.182 63.200 -0.079 0.000 0.764 32 S HN 0.714 nan 8.310 nan 0.000 0.514 33 N N 0.062 118.620 118.700 -0.237 0.000 2.446 33 N HA 0.128 4.868 4.740 -0.000 0.000 0.179 33 N C -0.721 174.822 175.510 0.055 0.000 1.054 33 N CA 0.377 53.368 53.050 -0.099 0.000 0.905 33 N CB -0.366 37.997 38.487 -0.207 0.000 0.973 33 N HN 0.427 nan 8.380 nan 0.000 0.448 34 Y N -0.479 119.801 120.300 -0.034 0.000 3.037 34 Y HA -0.290 4.260 4.550 -0.000 0.000 0.204 34 Y C 0.477 176.342 175.900 -0.057 0.000 1.275 34 Y CA -0.236 57.838 58.100 -0.044 0.000 1.066 34 Y CB -2.465 35.943 38.460 -0.087 0.000 1.305 34 Y HN 0.047 nan 8.280 nan 0.000 0.499 35 A N 1.138 123.965 122.820 0.013 0.000 2.567 35 A HA 0.150 4.470 4.320 -0.000 0.000 0.240 35 A C 0.602 178.164 177.584 -0.037 0.000 1.053 35 A CA 0.146 52.146 52.037 -0.062 0.000 0.755 35 A CB 0.128 19.097 19.000 -0.052 0.000 0.978 35 A HN 0.612 nan 8.150 nan 0.000 0.507 36 N N 0.846 119.448 118.700 -0.164 0.000 2.384 36 N HA 0.503 5.243 4.740 -0.000 0.000 0.301 36 N C -1.603 173.761 175.510 -0.243 0.000 1.133 36 N CA -0.122 52.885 53.050 -0.072 0.000 0.853 36 N CB 1.433 39.891 38.487 -0.048 0.000 1.241 36 N HN 0.721 nan 8.380 nan 0.000 0.502 37 W N 1.016 122.394 121.300 0.131 0.000 2.683 37 W HA 0.489 5.149 4.660 -0.000 0.000 0.329 37 W C -0.671 175.968 176.519 0.201 0.000 1.037 37 W CA -0.557 56.897 57.345 0.182 0.000 1.232 37 W CB 1.342 30.893 29.460 0.151 0.000 1.390 37 W HN -0.025 nan 8.180 nan 0.000 0.465 38 V N 3.127 123.327 119.914 0.477 0.000 2.604 38 V HA 0.412 4.532 4.120 -0.000 0.000 0.305 38 V C -0.438 175.827 176.094 0.285 0.000 1.043 38 V CA -1.130 61.405 62.300 0.391 0.000 0.888 38 V CB 1.807 33.925 31.823 0.491 0.000 0.995 38 V HN 0.497 nan 8.190 nan 0.000 0.429 39 Q N 3.205 123.039 119.800 0.058 0.000 2.333 39 Q HA 0.439 4.778 4.340 -0.000 0.000 0.265 39 Q C -0.775 175.006 176.000 -0.364 0.000 0.989 39 Q CA -0.411 55.212 55.803 -0.301 0.000 0.842 39 Q CB 1.632 30.142 28.738 -0.379 0.000 1.262 39 Q HN 0.847 nan 8.270 nan 0.000 0.451 40 E N 4.550 124.431 120.200 -0.531 0.000 2.129 40 E HA 0.255 4.605 4.350 -0.000 0.000 0.268 40 E C -0.979 175.368 176.600 -0.421 0.000 0.900 40 E CA -0.558 55.427 56.400 -0.692 0.000 0.755 40 E CB 0.913 30.013 29.700 -1.000 0.000 1.117 40 E HN 0.401 nan 8.360 nan 0.000 0.410 41 K N 3.792 124.011 120.400 -0.302 0.000 2.106 41 K HA 0.423 4.743 4.320 -0.000 0.000 0.246 41 K C -2.480 174.027 176.600 -0.154 0.000 0.987 41 K CA -2.147 54.028 56.287 -0.187 0.000 0.904 41 K CB 1.071 33.498 32.500 -0.122 0.000 1.071 41 K HN 0.408 nan 8.250 nan 0.000 0.453 42 P HA 0.099 nan 4.420 nan 0.000 0.271 42 P C -0.999 176.237 177.300 -0.106 0.000 1.220 42 P CA 0.392 63.420 63.100 -0.119 0.000 0.768 42 P CB 0.328 31.976 31.700 -0.087 0.000 0.848 43 D N 0.843 121.141 120.400 -0.170 0.000 3.149 43 D HA -0.121 4.519 4.640 -0.000 0.000 0.210 43 D C -0.216 176.082 176.300 -0.005 0.000 1.041 43 D CA 0.174 54.104 54.000 -0.117 0.000 0.929 43 D CB -2.613 38.164 40.800 -0.038 0.000 1.064 43 D HN 0.734 nan 8.370 nan 0.000 0.448 44 H N -1.218 117.873 119.070 0.036 0.000 2.741 44 H HA -0.198 4.358 4.556 -0.000 0.000 0.305 44 H C -0.096 175.320 175.328 0.147 0.000 1.169 44 H CA 0.342 56.465 56.048 0.124 0.000 1.144 44 H CB -0.625 29.228 29.762 0.151 0.000 1.397 44 H HN 0.126 nan 8.280 nan 0.000 0.409 45 L N 1.319 122.595 121.223 0.088 0.000 2.356 45 L HA 0.207 4.546 4.340 -0.000 0.000 0.282 45 L C 0.443 177.305 176.870 -0.013 0.000 1.132 45 L CA 0.623 55.501 54.840 0.064 0.000 0.923 45 L CB -1.267 40.793 42.059 0.002 0.000 1.278 45 L HN 0.149 nan 8.230 nan 0.000 0.436 46 F N 1.698 121.666 119.950 0.031 0.000 2.375 46 F HA 0.503 5.030 4.527 -0.000 0.000 0.333 46 F C 0.920 176.729 175.800 0.015 0.000 1.104 46 F CA 0.109 58.123 58.000 0.025 0.000 1.149 46 F CB 1.662 40.669 39.000 0.013 0.000 1.190 46 F HN 0.255 nan 8.300 nan 0.000 0.533 47 T N 1.713 116.362 114.554 0.158 0.000 3.172 47 T HA 0.428 4.778 4.350 -0.000 0.000 0.320 47 T C -0.218 174.546 174.700 0.106 0.000 1.085 47 T CA -0.873 61.283 62.100 0.093 0.000 1.052 47 T CB 1.358 70.231 68.868 0.008 0.000 1.107 47 T HN 0.848 nan 8.240 nan 0.000 0.458 48 G N 2.002 110.867 108.800 0.108 0.000 2.378 48 G HA2 0.508 4.468 3.960 -0.000 0.000 0.255 48 G HA3 0.508 4.468 3.960 -0.000 0.000 0.255 48 G C 0.506 175.447 174.900 0.068 0.000 1.270 48 G CA -0.264 44.906 45.100 0.116 0.000 0.876 48 G HN 0.719 nan 8.290 nan 0.000 0.521 49 L N 1.755 123.033 121.223 0.092 0.000 2.519 49 L HA 0.479 4.819 4.340 -0.000 0.000 0.194 49 L C 0.535 177.454 176.870 0.083 0.000 1.072 49 L CA 0.350 55.202 54.840 0.019 0.000 0.845 49 L CB 0.195 42.222 42.059 -0.052 0.000 1.138 49 L HN 0.366 nan 8.230 nan 0.000 0.487 50 I N -1.113 119.571 120.570 0.190 0.000 2.802 50 I HA 0.602 4.772 4.170 -0.000 0.000 0.298 50 I C -0.608 175.644 176.117 0.225 0.000 1.176 50 I CA -0.572 60.854 61.300 0.210 0.000 1.025 50 I CB 2.445 40.602 38.000 0.262 0.000 1.243 50 I HN -0.030 nan 8.210 nan 0.000 0.424 51 G N 1.324 110.223 108.800 0.164 0.000 2.690 51 G HA2 0.527 4.486 3.960 -0.000 0.000 0.291 51 G HA3 0.527 4.486 3.960 -0.000 0.000 0.291 51 G C 0.099 175.078 174.900 0.131 0.000 1.403 51 G CA -0.267 44.909 45.100 0.126 0.000 0.864 51 G HN 1.113 nan 8.290 nan 0.000 0.480 52 G N -0.575 108.315 108.800 0.149 0.000 2.273 52 G HA2 0.040 4.000 3.960 -0.000 0.000 0.280 52 G HA3 0.040 4.000 3.960 -0.000 0.000 0.280 52 G C 1.064 176.030 174.900 0.109 0.000 1.047 52 G CA 1.415 46.635 45.100 0.201 0.000 0.869 52 G HN 2.085 nan 8.290 nan 0.000 0.502 53 T N -1.709 112.915 114.554 0.116 0.000 12.862 53 T HA -0.366 3.984 4.350 -0.000 0.000 0.413 53 T C 1.522 176.315 174.700 0.155 0.000 1.489 53 T CA 2.356 64.530 62.100 0.123 0.000 2.437 53 T CB -1.309 67.581 68.868 0.036 0.000 2.763 53 T HN 1.738 nan 8.240 nan 0.000 0.666 54 N N 1.275 120.041 118.700 0.110 0.000 2.082 54 N HA 0.126 4.866 4.740 -0.000 0.000 0.228 54 N C -0.674 174.887 175.510 0.084 0.000 1.341 54 N CA -0.107 52.997 53.050 0.091 0.000 0.873 54 N CB -0.173 38.347 38.487 0.055 0.000 1.137 54 N HN 0.529 nan 8.380 nan 0.000 0.505 55 N N 1.178 119.934 118.700 0.092 0.000 2.420 55 N HA 0.139 4.879 4.740 -0.000 0.000 0.262 55 N C -0.526 175.034 175.510 0.083 0.000 1.144 55 N CA -0.189 52.907 53.050 0.077 0.000 0.952 55 N CB 1.094 39.622 38.487 0.069 0.000 1.081 55 N HN 0.027 nan 8.380 nan 0.000 0.480 56 R N 1.631 122.173 120.500 0.071 0.000 2.357 56 R HA 0.424 4.763 4.340 -0.000 0.000 0.296 56 R C 0.084 176.417 176.300 0.056 0.000 1.052 56 R CA -0.548 55.595 56.100 0.070 0.000 0.988 56 R CB 0.857 31.200 30.300 0.071 0.000 1.025 56 R HN 0.574 nan 8.270 nan 0.000 0.469 57 A N 4.969 127.821 122.820 0.052 0.000 2.346 57 A HA 0.325 4.645 4.320 -0.000 0.000 0.252 57 A C -2.067 175.538 177.584 0.035 0.000 1.089 57 A CA -1.211 50.851 52.037 0.040 0.000 0.797 57 A CB -0.180 18.844 19.000 0.040 0.000 1.047 57 A HN 0.438 nan 8.150 nan 0.000 0.494 58 P HA 0.305 nan 4.420 nan 0.000 0.268 58 P C 0.986 178.303 177.300 0.030 0.000 1.204 58 P CA 1.778 64.894 63.100 0.028 0.000 0.768 58 P CB 0.807 32.520 31.700 0.022 0.000 0.842 59 G N 1.588 110.408 108.800 0.034 0.000 2.284 59 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.247 59 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.247 59 G C 0.130 175.061 174.900 0.051 0.000 1.012 59 G CA -0.032 45.090 45.100 0.038 0.000 0.618 59 G HN 0.521 nan 8.290 nan 0.000 0.521 60 V N 3.694 123.637 119.914 0.049 0.000 2.434 60 V HA 0.295 4.415 4.120 -0.000 0.000 0.281 60 V C -1.039 175.136 176.094 0.135 0.000 1.005 60 V CA -0.600 61.738 62.300 0.062 0.000 1.089 60 V CB 0.462 32.298 31.823 0.023 0.000 0.978 60 V HN 0.253 nan 8.190 nan 0.000 0.474 61 P HA 0.002 nan 4.420 nan 0.000 0.266 61 P C 0.738 178.160 177.300 0.204 0.000 1.186 61 P CA 0.306 63.531 63.100 0.207 0.000 0.767 61 P CB 0.622 32.479 31.700 0.262 0.000 0.820 62 A N 3.998 126.878 122.820 0.101 0.000 2.070 62 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 62 A C 1.978 179.576 177.584 0.023 0.000 1.159 62 A CA 1.439 53.514 52.037 0.063 0.000 0.656 62 A CB -0.884 18.133 19.000 0.028 0.000 0.800 62 A HN 0.692 nan 8.150 nan 0.000 0.453 63 R N -1.574 118.903 120.500 -0.039 0.000 2.241 63 R HA -0.015 4.324 4.340 -0.000 0.000 0.224 63 R C -0.516 175.616 176.300 -0.280 0.000 1.101 63 R CA 0.578 56.565 56.100 -0.188 0.000 0.995 63 R CB -0.504 29.622 30.300 -0.289 0.000 0.870 63 R HN 0.351 nan 8.270 nan 0.000 0.463 64 F N 2.001 121.924 119.950 -0.045 0.000 2.411 64 F HA 0.255 4.782 4.527 -0.000 0.000 0.350 64 F C 0.222 175.975 175.800 -0.078 0.000 1.114 64 F CA -0.432 57.523 58.000 -0.074 0.000 1.135 64 F CB 1.697 40.676 39.000 -0.034 0.000 1.120 64 F HN 0.067 nan 8.300 nan 0.000 0.495 65 S N 2.196 117.919 115.700 0.037 0.000 2.575 65 S HA 0.834 5.303 4.470 -0.000 0.000 0.278 65 S C -0.583 173.969 174.600 -0.080 0.000 1.139 65 S CA -0.791 57.404 58.200 -0.008 0.000 0.954 65 S CB 1.491 64.674 63.200 -0.027 0.000 1.054 65 S HN 0.849 nan 8.310 nan 0.000 0.483 66 G N 1.095 109.869 108.800 -0.044 0.000 2.434 66 G HA2 0.800 4.759 3.960 -0.000 0.000 0.330 66 G HA3 0.800 4.759 3.960 -0.000 0.000 0.330 66 G C -0.367 174.541 174.900 0.014 0.000 1.155 66 G CA -0.303 44.768 45.100 -0.049 0.000 0.917 66 G HN 1.843 nan 8.290 nan 0.000 0.493 67 S N -0.927 114.800 115.700 0.045 0.000 2.671 67 S HA 0.575 5.045 4.470 -0.000 0.000 0.270 67 S C -1.520 173.121 174.600 0.068 0.000 1.166 67 S CA -0.930 57.296 58.200 0.043 0.000 0.868 67 S CB 0.603 63.808 63.200 0.008 0.000 1.190 67 S HN 0.668 nan 8.310 nan 0.000 0.494 68 L N 0.953 122.201 121.223 0.042 0.000 2.346 68 L HA 0.682 5.022 4.340 -0.000 0.000 0.276 68 L C -1.077 175.810 176.870 0.028 0.000 1.006 68 L CA -0.776 54.090 54.840 0.043 0.000 0.817 68 L CB 1.547 43.619 42.059 0.022 0.000 1.272 68 L HN 0.615 nan 8.230 nan 0.000 0.421 69 I N 2.479 123.070 120.570 0.035 0.000 2.439 69 I HA 0.479 4.649 4.170 -0.000 0.000 0.283 69 I C 0.871 177.002 176.117 0.024 0.000 1.023 69 I CA -0.299 61.014 61.300 0.023 0.000 1.100 69 I CB 1.452 39.465 38.000 0.021 0.000 1.238 69 I HN 0.890 nan 8.210 nan 0.000 0.445 70 G N 6.282 115.092 108.800 0.016 0.000 2.583 70 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.292 70 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.292 70 G C 0.371 175.282 174.900 0.018 0.000 1.203 70 G CA 0.314 45.423 45.100 0.016 0.000 0.987 70 G HN 0.704 nan 8.290 nan 0.000 0.554 71 N N 1.662 120.376 118.700 0.022 0.000 2.327 71 N HA 0.214 4.954 4.740 -0.000 0.000 0.231 71 N C 0.170 175.700 175.510 0.033 0.000 1.130 71 N CA 0.544 53.607 53.050 0.023 0.000 0.845 71 N CB 0.797 39.297 38.487 0.022 0.000 1.073 71 N HN 0.478 nan 8.380 nan 0.000 0.496 72 K N 0.314 120.740 120.400 0.043 0.000 2.385 72 K HA 0.643 4.963 4.320 -0.000 0.000 0.248 72 K C -0.804 175.849 176.600 0.089 0.000 0.955 72 K CA -0.645 55.682 56.287 0.066 0.000 0.816 72 K CB 2.307 34.853 32.500 0.077 0.000 1.250 72 K HN 0.012 nan 8.250 nan 0.000 0.434 73 A N 1.051 123.949 122.820 0.131 0.000 2.304 73 A HA 0.798 5.118 4.320 -0.000 0.000 0.301 73 A C -0.918 176.878 177.584 0.355 0.000 1.132 73 A CA -0.358 51.808 52.037 0.215 0.000 0.819 73 A CB 0.816 19.937 19.000 0.202 0.000 1.094 73 A HN 0.667 nan 8.150 nan 0.000 0.492 74 A N 1.117 124.127 122.820 0.316 0.000 2.449 74 A HA 0.673 4.993 4.320 -0.000 0.000 0.302 74 A C -1.350 176.106 177.584 -0.213 0.000 1.048 74 A CA -0.428 51.692 52.037 0.138 0.000 0.708 74 A CB 1.294 20.311 19.000 0.027 0.000 1.274 74 A HN 1.511 nan 8.150 nan 0.000 0.410 75 L N 1.647 122.439 121.223 -0.718 0.000 2.319 75 L HA 0.694 5.034 4.340 -0.000 0.000 0.281 75 L C -0.415 176.142 176.870 -0.522 0.000 1.005 75 L CA 0.387 54.633 54.840 -0.989 0.000 0.828 75 L CB 1.818 42.730 42.059 -1.912 0.000 1.227 75 L HN 0.668 nan 8.230 nan 0.000 0.415 76 T N 6.131 120.488 114.554 -0.327 0.000 2.855 76 T HA 0.615 4.965 4.350 -0.000 0.000 0.281 76 T C -0.233 174.331 174.700 -0.226 0.000 1.007 76 T CA -0.192 61.767 62.100 -0.235 0.000 1.009 76 T CB 1.142 69.914 68.868 -0.160 0.000 0.983 76 T HN 0.397 nan 8.240 nan 0.000 0.455 77 I N 2.974 123.391 120.570 -0.256 0.000 2.390 77 I HA 0.256 4.426 4.170 -0.000 0.000 0.283 77 I C 0.016 175.975 176.117 -0.265 0.000 1.016 77 I CA -0.697 60.396 61.300 -0.346 0.000 1.151 77 I CB 1.475 39.221 38.000 -0.423 0.000 1.293 77 I HN 0.513 nan 8.210 nan 0.000 0.458 78 T N 4.266 118.676 114.554 -0.240 0.000 2.738 78 T HA 0.457 4.807 4.350 -0.000 0.000 0.298 78 T C 0.678 175.272 174.700 -0.176 0.000 0.962 78 T CA -0.337 61.662 62.100 -0.170 0.000 0.972 78 T CB 1.014 69.806 68.868 -0.127 0.000 0.928 78 T HN 1.017 nan 8.240 nan 0.000 0.474 79 G N 2.720 111.431 108.800 -0.148 0.000 2.545 79 G HA2 0.078 4.038 3.960 -0.000 0.000 0.279 79 G HA3 0.078 4.038 3.960 -0.000 0.000 0.279 79 G C 0.150 174.952 174.900 -0.164 0.000 1.131 79 G CA -0.575 44.446 45.100 -0.131 0.000 1.100 79 G HN 1.161 nan 8.290 nan 0.000 0.525 80 A N 0.955 123.681 122.820 -0.157 0.000 2.520 80 A HA 0.558 4.878 4.320 -0.000 0.000 0.245 80 A C 0.672 178.196 177.584 -0.101 0.000 1.072 80 A CA 0.426 52.368 52.037 -0.158 0.000 0.761 80 A CB 0.395 19.322 19.000 -0.122 0.000 1.004 80 A HN 0.582 nan 8.150 nan 0.000 0.499 81 Q N 1.202 120.950 119.800 -0.087 0.000 2.226 81 Q HA 0.310 4.650 4.340 -0.000 0.000 0.256 81 Q C 1.353 177.355 176.000 0.003 0.000 0.962 81 Q CA -0.285 55.498 55.803 -0.034 0.000 0.887 81 Q CB 1.124 29.851 28.738 -0.018 0.000 1.282 81 Q HN 0.810 nan 8.270 nan 0.000 0.449 82 T N 1.349 115.906 114.554 0.006 0.000 2.685 82 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 82 T C 1.196 175.916 174.700 0.035 0.000 1.034 82 T CA 1.930 64.039 62.100 0.016 0.000 1.149 82 T CB 0.093 68.967 68.868 0.009 0.000 0.860 82 T HN 0.622 nan 8.240 nan 0.000 0.449 83 E N 1.191 121.418 120.200 0.044 0.000 2.516 83 E HA -0.120 4.230 4.350 -0.000 0.000 0.199 83 E C 0.667 177.334 176.600 0.111 0.000 1.069 83 E CA 0.749 57.187 56.400 0.062 0.000 0.876 83 E CB -0.192 29.544 29.700 0.061 0.000 0.843 83 E HN 0.434 nan 8.360 nan 0.000 0.530 84 D N 1.531 122.015 120.400 0.139 0.000 2.355 84 D HA -0.043 4.597 4.640 -0.000 0.000 0.218 84 D C 0.212 176.667 176.300 0.258 0.000 1.004 84 D CA 0.232 54.391 54.000 0.265 0.000 0.880 84 D CB -0.079 40.851 40.800 0.218 0.000 0.911 84 D HN 0.409 nan 8.370 nan 0.000 0.528 85 E N 0.729 121.011 120.200 0.137 0.000 2.415 85 E HA 0.270 4.620 4.350 -0.000 0.000 0.260 85 E C -0.480 176.160 176.600 0.066 0.000 1.016 85 E CA -0.211 56.253 56.400 0.106 0.000 0.924 85 E CB 0.310 30.040 29.700 0.050 0.000 0.961 85 E HN 0.129 nan 8.360 nan 0.000 0.459 86 A N 4.025 126.888 122.820 0.071 0.000 2.361 86 A HA 0.404 4.724 4.320 -0.000 0.000 0.297 86 A C -1.561 175.940 177.584 -0.139 0.000 1.036 86 A CA -0.852 51.111 52.037 -0.122 0.000 0.589 86 A CB 0.483 19.281 19.000 -0.336 0.000 1.418 86 A HN 0.530 nan 8.150 nan 0.000 0.539 87 I N 0.436 120.815 120.570 -0.318 0.000 2.412 87 I HA 0.518 4.688 4.170 -0.000 0.000 0.296 87 I C -1.404 174.419 176.117 -0.490 0.000 0.987 87 I CA -0.332 60.789 61.300 -0.299 0.000 1.180 87 I CB 1.410 39.227 38.000 -0.306 0.000 1.340 87 I HN 0.530 nan 8.210 nan 0.000 0.455 88 Y N 5.647 125.807 120.300 -0.233 0.000 2.328 88 Y HA 0.499 5.049 4.550 -0.000 0.000 0.336 88 Y C -0.681 175.163 175.900 -0.093 0.000 0.960 88 Y CA -0.616 57.467 58.100 -0.028 0.000 1.134 88 Y CB 1.132 39.688 38.460 0.159 0.000 1.166 88 Y HN 0.286 nan 8.280 nan 0.000 0.464 89 F N 2.942 123.102 119.950 0.350 0.000 2.436 89 F HA 0.524 5.051 4.527 -0.000 0.000 0.340 89 F C 0.392 176.304 175.800 0.187 0.000 1.113 89 F CA -1.135 57.041 58.000 0.293 0.000 1.022 89 F CB 0.916 40.105 39.000 0.315 0.000 1.128 89 F HN 0.545 nan 8.300 nan 0.000 0.466 90 c N 1.741 120.378 118.600 0.062 0.000 2.365 90 c HA 0.984 5.554 4.570 -0.000 0.000 0.349 90 c C -0.206 173.769 174.090 -0.191 0.000 1.191 90 c CA -0.655 55.365 56.329 -0.514 0.000 2.114 90 c CB 0.504 42.252 42.510 -1.269 0.000 2.367 90 c HN 1.062 nan 8.230 nan 0.000 0.530 91 A N 3.231 125.839 122.820 -0.353 0.000 2.427 91 A HA 0.764 5.084 4.320 -0.000 0.000 0.298 91 A C -1.048 176.353 177.584 -0.306 0.000 1.036 91 A CA -0.499 51.294 52.037 -0.406 0.000 0.701 91 A CB 0.761 19.292 19.000 -0.782 0.000 1.250 91 A HN 1.002 nan 8.150 nan 0.000 0.412 92 L N 2.306 123.381 121.223 -0.247 0.000 2.334 92 L HA 0.476 4.816 4.340 -0.000 0.000 0.276 92 L C -0.415 176.290 176.870 -0.276 0.000 1.014 92 L CA -0.589 54.089 54.840 -0.269 0.000 0.815 92 L CB 1.778 43.615 42.059 -0.371 0.000 1.268 92 L HN 0.835 nan 8.230 nan 0.000 0.428 93 W N 3.396 124.453 121.300 -0.405 0.000 2.338 93 W HA 0.304 4.964 4.660 -0.001 0.000 0.307 93 W C -1.544 174.707 176.519 -0.447 0.000 1.167 93 W CA -0.468 56.693 57.345 -0.307 0.000 1.208 93 W CB 1.068 30.460 29.460 -0.113 0.000 1.228 93 W HN 0.431 nan 8.180 nan 0.000 0.499 94 Y N 4.808 124.581 120.300 -0.878 0.000 2.915 94 Y HA 0.057 4.607 4.550 -0.000 0.000 0.350 94 Y C 1.318 176.809 175.900 -0.681 0.000 1.061 94 Y CA -0.216 57.505 58.100 -0.632 0.000 1.179 94 Y CB 0.490 38.594 38.460 -0.594 0.000 1.180 94 Y HN 0.538 nan 8.280 nan 0.000 0.605 95 S N 0.962 116.431 115.700 -0.385 0.000 2.967 95 S HA -0.363 4.107 4.470 -0.000 0.000 0.297 95 S C 0.977 175.544 174.600 -0.055 0.000 1.312 95 S CA 2.203 60.372 58.200 -0.051 0.000 1.163 95 S CB -0.869 62.357 63.200 0.043 0.000 1.377 95 S HN 0.980 nan 8.310 nan 0.000 0.724 96 N N -1.386 117.017 118.700 -0.495 0.000 1.960 96 N HA 0.001 4.741 4.740 -0.000 0.000 0.271 96 N C -0.250 174.846 175.510 -0.689 0.000 1.288 96 N CA 0.560 53.477 53.050 -0.221 0.000 0.759 96 N CB 0.024 38.523 38.487 0.021 0.000 1.444 96 N HN 0.707 nan 8.380 nan 0.000 0.574 97 H N -0.547 117.800 119.070 -1.205 0.000 2.946 97 H HA 0.596 5.152 4.556 -0.000 0.000 0.365 97 H C -1.345 173.514 175.328 -0.781 0.000 1.197 97 H CA -0.984 54.572 56.048 -0.819 0.000 1.131 97 H CB 1.436 31.017 29.762 -0.302 0.000 1.849 97 H HN 0.027 nan 8.280 nan 0.000 0.555 98 L N 1.864 122.924 121.223 -0.272 0.000 2.322 98 L HA 0.502 4.842 4.340 -0.000 0.000 0.279 98 L C -0.881 175.912 176.870 -0.129 0.000 1.036 98 L CA -1.084 53.693 54.840 -0.105 0.000 0.807 98 L CB 1.581 43.674 42.059 0.056 0.000 1.226 98 L HN 0.416 nan 8.230 nan 0.000 0.433 99 V N 3.780 123.616 119.914 -0.130 0.000 2.656 99 V HA 0.411 4.531 4.120 -0.000 0.000 0.307 99 V C -0.584 175.446 176.094 -0.108 0.000 1.051 99 V CA -0.581 61.708 62.300 -0.018 0.000 0.893 99 V CB 1.982 33.862 31.823 0.095 0.000 0.999 99 V HN 0.441 nan 8.190 nan 0.000 0.426 100 F N 1.875 121.854 119.950 0.049 0.000 2.397 100 F HA 0.692 5.219 4.527 -0.000 0.000 0.331 100 F C 1.177 177.029 175.800 0.086 0.000 1.090 100 F CA 0.093 58.124 58.000 0.052 0.000 1.065 100 F CB 1.400 40.411 39.000 0.020 0.000 1.184 100 F HN 0.616 nan 8.300 nan 0.000 0.499 101 G N 0.463 109.445 108.800 0.303 0.000 2.621 101 G HA2 0.368 4.328 3.960 -0.000 0.000 0.271 101 G HA3 0.368 4.328 3.960 -0.000 0.000 0.271 101 G C 0.957 176.068 174.900 0.352 0.000 1.236 101 G CA -0.325 44.918 45.100 0.239 0.000 0.958 101 G HN 0.909 nan 8.290 nan 0.000 0.512 102 G N -1.443 107.512 108.800 0.259 0.000 2.848 102 G HA2 0.473 4.433 3.960 -0.000 0.000 0.208 102 G HA3 0.473 4.433 3.960 -0.000 0.000 0.208 102 G C 0.995 176.065 174.900 0.283 0.000 1.152 102 G CA 0.921 46.182 45.100 0.269 0.000 0.789 102 G HN 1.910 nan 8.290 nan 0.000 0.531 103 G N -1.183 107.732 108.800 0.193 0.000 2.764 103 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.686 103 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.686 103 G C -0.397 174.383 174.900 -0.199 0.000 1.258 103 G CA -0.269 44.580 45.100 -0.417 0.000 0.846 103 G HN 0.535 nan 8.290 nan 0.000 0.596 104 T N 3.002 117.466 114.554 -0.149 0.000 2.770 104 T HA 0.488 4.838 4.350 -0.000 0.000 0.283 104 T C 0.324 175.026 174.700 0.003 0.000 0.988 104 T CA -0.568 61.532 62.100 0.001 0.000 0.957 104 T CB 1.433 70.367 68.868 0.110 0.000 0.930 104 T HN 0.602 nan 8.240 nan 0.000 0.443 105 K N 3.528 123.927 120.400 -0.003 0.000 2.292 105 K HA 0.317 4.637 4.320 -0.000 0.000 0.290 105 K C -0.909 175.726 176.600 0.057 0.000 1.083 105 K CA -1.062 55.231 56.287 0.010 0.000 0.918 105 K CB -0.216 32.284 32.500 -0.000 0.000 1.089 105 K HN 0.426 nan 8.250 nan 0.000 0.473 106 L N 4.228 125.522 121.223 0.119 0.000 2.265 106 L HA 0.413 4.753 4.340 -0.000 0.000 0.289 106 L C -0.688 176.233 176.870 0.085 0.000 1.033 106 L CA 0.233 55.143 54.840 0.117 0.000 0.814 106 L CB 1.388 43.559 42.059 0.187 0.000 1.203 106 L HN 0.525 nan 8.230 nan 0.000 0.423 107 T N 4.811 119.392 114.554 0.044 0.000 2.749 107 T HA 0.427 4.777 4.350 -0.000 0.000 0.287 107 T C -0.319 174.395 174.700 0.023 0.000 0.970 107 T CA -0.313 61.804 62.100 0.030 0.000 0.980 107 T CB 1.053 69.930 68.868 0.016 0.000 0.924 107 T HN 0.326 nan 8.240 nan 0.000 0.456 108 V N 5.742 125.671 119.914 0.025 0.000 2.259 108 V HA 0.334 4.454 4.120 -0.000 0.000 0.267 108 V C 0.074 176.172 176.094 0.005 0.000 1.051 108 V CA -0.606 61.702 62.300 0.012 0.000 0.830 108 V CB 0.277 32.111 31.823 0.019 0.000 1.080 108 V HN 0.643 nan 8.190 nan 0.000 0.467 109 L N 0.000 121.223 121.223 -0.000 0.000 2.949 109 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 109 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 109 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502