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 3e1z_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHKVTKAHNG ATLTVAVGEL VEIQLPSNPT TGFAWYFEGG TKESPNESMF DATA SEQUENCE TVENKYFPPD SKLLGAGGTE HFHVTVKAAG THAVNLTYMR PWTGPSHDSE DATA SEQUENCE RFTVYLKAN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.651 174.600 0.085 0.000 1.055 2 S CA 0.000 58.220 58.200 0.034 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 H N 2.984 122.024 119.070 -0.049 0.000 2.519 3 H HA 0.402 4.960 4.556 0.003 0.000 0.289 3 H C 0.189 175.455 175.328 -0.102 0.000 1.040 3 H CA -0.241 55.763 56.048 -0.073 0.000 1.165 3 H CB -0.498 29.230 29.762 -0.057 0.000 1.462 3 H HN 0.542 nan 8.280 nan 0.000 0.555 4 K N 0.038 120.389 120.400 -0.081 0.000 2.412 4 K HA 0.234 4.556 4.320 0.003 0.000 0.281 4 K C -0.684 175.793 176.600 -0.205 0.000 1.027 4 K CA -0.412 55.780 56.287 -0.158 0.000 0.989 4 K CB 1.093 33.518 32.500 -0.124 0.000 0.935 4 K HN -0.101 nan 8.250 nan 0.000 0.475 5 V N 3.897 123.655 119.914 -0.260 0.000 2.406 5 V HA 0.173 4.295 4.120 0.003 0.000 0.272 5 V C 0.584 176.651 176.094 -0.046 0.000 1.043 5 V CA -0.391 61.767 62.300 -0.237 0.000 0.915 5 V CB 0.493 32.209 31.823 -0.178 0.000 0.988 5 V HN 1.095 nan 8.190 nan 0.000 0.466 6 T N 1.371 116.096 114.554 0.285 0.000 2.762 6 T HA 0.422 4.774 4.350 0.003 0.000 0.272 6 T C 0.956 175.668 174.700 0.020 0.000 0.982 6 T CA -0.737 61.363 62.100 0.001 0.000 1.013 6 T CB 1.469 70.334 68.868 -0.005 0.000 1.309 6 T HN 0.356 nan 8.240 nan 0.000 0.572 7 K N -0.039 120.286 120.400 -0.124 0.000 2.152 7 K HA -0.057 4.265 4.320 0.003 0.000 0.206 7 K C 2.403 179.050 176.600 0.079 0.000 1.048 7 K CA 1.293 57.587 56.287 0.013 0.000 0.933 7 K CB -0.725 31.747 32.500 -0.047 0.000 0.721 7 K HN 0.670 nan 8.250 nan 0.000 0.447 8 A N 0.836 123.609 122.820 -0.079 0.000 2.131 8 A HA -0.164 4.158 4.320 0.003 0.000 0.220 8 A C 1.137 178.544 177.584 -0.294 0.000 1.158 8 A CA 1.258 53.164 52.037 -0.219 0.000 0.665 8 A CB -0.499 18.297 19.000 -0.340 0.000 0.795 8 A HN 0.348 nan 8.150 nan 0.000 0.460 9 H N -0.750 118.379 119.070 0.098 0.000 2.517 9 H HA 0.085 4.643 4.556 0.003 0.000 0.282 9 H C 0.110 175.439 175.328 0.001 0.000 1.023 9 H CA -0.374 55.717 56.048 0.071 0.000 1.169 9 H CB -0.246 29.568 29.762 0.087 0.000 1.454 9 H HN 0.350 nan 8.280 nan 0.000 0.556 10 N N 1.223 119.970 118.700 0.078 0.000 2.359 10 N HA -0.084 4.658 4.740 0.003 0.000 0.261 10 N C 1.399 176.783 175.510 -0.209 0.000 1.267 10 N CA 1.552 54.456 53.050 -0.243 0.000 0.864 10 N CB 0.404 38.845 38.487 -0.077 0.000 1.063 10 N HN 0.654 nan 8.380 nan 0.000 0.474 11 G N 1.234 109.837 108.800 -0.329 0.000 2.199 11 G HA2 -0.223 3.739 3.960 0.003 0.000 0.254 11 G HA3 -0.223 3.739 3.960 0.003 0.000 0.254 11 G C 0.274 175.207 174.900 0.056 0.000 0.982 11 G CA 0.490 45.533 45.100 -0.095 0.000 0.632 11 G HN 0.960 nan 8.290 nan 0.000 0.529 12 A N -0.124 122.700 122.820 0.006 0.000 2.332 12 A HA 0.697 5.019 4.320 0.003 0.000 0.258 12 A C 0.559 178.233 177.584 0.151 0.000 1.087 12 A CA 1.114 53.204 52.037 0.088 0.000 0.802 12 A CB 0.511 19.577 19.000 0.111 0.000 1.042 12 A HN 0.729 nan 8.150 nan 0.000 0.489 13 T N 2.228 116.864 114.554 0.135 0.000 2.771 13 T HA 0.508 4.860 4.350 0.003 0.000 0.281 13 T C -0.756 173.989 174.700 0.075 0.000 0.982 13 T CA -0.183 61.995 62.100 0.129 0.000 0.978 13 T CB 0.469 69.375 68.868 0.063 0.000 0.930 13 T HN 0.317 nan 8.240 nan 0.000 0.447 14 L N 3.501 124.764 121.223 0.067 0.000 2.307 14 L HA 0.457 4.799 4.340 0.003 0.000 0.284 14 L C 0.679 177.586 176.870 0.062 0.000 1.023 14 L CA -0.420 54.459 54.840 0.066 0.000 0.810 14 L CB 1.335 43.422 42.059 0.047 0.000 1.231 14 L HN 0.612 nan 8.230 nan 0.000 0.423 15 T N 3.396 117.986 114.554 0.060 0.000 2.743 15 T HA 0.633 4.985 4.350 0.003 0.000 0.293 15 T C 0.020 174.760 174.700 0.066 0.000 0.945 15 T CA -0.438 61.690 62.100 0.046 0.000 1.030 15 T CB 0.960 69.843 68.868 0.024 0.000 0.912 15 T HN 0.462 nan 8.240 nan 0.000 0.483 16 V N 0.127 120.080 119.914 0.066 0.000 3.078 16 V HA 0.997 5.119 4.120 0.003 0.000 0.311 16 V C -0.264 175.871 176.094 0.068 0.000 1.138 16 V CA -1.689 60.658 62.300 0.077 0.000 1.007 16 V CB 1.549 33.420 31.823 0.080 0.000 1.045 16 V HN 0.965 nan 8.190 nan 0.000 0.432 17 A N 1.963 124.822 122.820 0.066 0.000 2.316 17 A HA 0.721 5.042 4.320 0.003 0.000 0.284 17 A C 0.109 177.736 177.584 0.071 0.000 1.115 17 A CA -0.570 51.503 52.037 0.059 0.000 0.812 17 A CB 0.956 19.984 19.000 0.048 0.000 1.064 17 A HN 1.443 nan 8.150 nan 0.000 0.489 18 V N 2.132 122.090 119.914 0.073 0.000 2.557 18 V HA 0.343 4.465 4.120 0.003 0.000 0.301 18 V C 1.603 177.735 176.094 0.062 0.000 1.026 18 V CA 2.175 64.521 62.300 0.077 0.000 1.137 18 V CB 0.052 31.917 31.823 0.070 0.000 0.917 18 V HN 1.918 nan 8.190 nan 0.000 0.484 19 G N 3.617 112.456 108.800 0.065 0.000 2.213 19 G HA2 -0.229 3.733 3.960 0.003 0.000 0.236 19 G HA3 -0.229 3.733 3.960 0.003 0.000 0.236 19 G C 0.254 175.187 174.900 0.055 0.000 0.991 19 G CA 0.224 45.357 45.100 0.055 0.000 0.629 19 G HN 0.843 nan 8.290 nan 0.000 0.517 20 E N 0.791 121.026 120.200 0.058 0.000 2.290 20 E HA 0.450 4.802 4.350 0.003 0.000 0.277 20 E C 0.391 177.024 176.600 0.055 0.000 1.035 20 E CA -0.765 55.667 56.400 0.054 0.000 0.873 20 E CB 0.523 30.258 29.700 0.060 0.000 1.029 20 E HN 0.424 nan 8.360 nan 0.000 0.419 21 L N 5.799 127.048 121.223 0.044 0.000 2.369 21 L HA 0.188 4.529 4.340 0.003 0.000 0.279 21 L C -1.003 175.879 176.870 0.019 0.000 1.108 21 L CA -0.559 54.308 54.840 0.045 0.000 0.852 21 L CB 0.716 42.792 42.059 0.028 0.000 1.169 21 L HN 0.412 nan 8.230 nan 0.000 0.452 22 V N 4.552 124.480 119.914 0.024 0.000 2.439 22 V HA 0.236 4.358 4.120 0.003 0.000 0.282 22 V C -0.029 176.064 176.094 -0.001 0.000 1.039 22 V CA -0.588 61.685 62.300 -0.045 0.000 0.913 22 V CB 1.571 33.358 31.823 -0.059 0.000 0.983 22 V HN 0.734 nan 8.190 nan 0.000 0.460 23 E N 5.057 125.212 120.200 -0.075 0.000 2.081 23 E HA 0.535 4.887 4.350 0.003 0.000 0.276 23 E C -1.056 175.502 176.600 -0.070 0.000 0.950 23 E CA -0.145 56.261 56.400 0.009 0.000 0.776 23 E CB 0.795 30.460 29.700 -0.058 0.000 1.094 23 E HN 0.601 nan 8.360 nan 0.000 0.402 24 I N 4.195 124.755 120.570 -0.017 0.000 2.433 24 I HA 0.331 4.503 4.170 0.003 0.000 0.292 24 I C -0.245 175.743 176.117 -0.215 0.000 1.001 24 I CA -0.726 60.492 61.300 -0.136 0.000 1.119 24 I CB 1.749 39.675 38.000 -0.123 0.000 1.289 24 I HN 0.441 nan 8.210 nan 0.000 0.438 25 Q N 7.022 126.611 119.800 -0.351 0.000 2.292 25 Q HA 0.689 5.031 4.340 0.003 0.000 0.270 25 Q C -1.513 174.233 176.000 -0.423 0.000 1.024 25 Q CA -0.664 54.887 55.803 -0.421 0.000 0.768 25 Q CB 3.206 31.636 28.738 -0.513 0.000 1.250 25 Q HN 0.531 nan 8.270 nan 0.000 0.447 26 L N 2.906 123.896 121.223 -0.389 0.000 2.422 26 L HA 0.585 4.927 4.340 0.003 0.000 0.264 26 L C -2.480 174.322 176.870 -0.114 0.000 0.984 26 L CA -2.470 52.087 54.840 -0.472 0.000 0.819 26 L CB 2.246 43.633 42.059 -1.121 0.000 1.330 26 L HN 0.365 nan 8.230 nan 0.000 0.410 27 P HA 0.116 nan 4.420 nan 0.000 0.268 27 P C -0.854 176.606 177.300 0.266 0.000 1.204 27 P CA -0.055 63.103 63.100 0.096 0.000 0.768 27 P CB 1.195 32.909 31.700 0.024 0.000 0.842 28 S N 2.264 118.154 115.700 0.316 0.000 2.543 28 S HA 0.455 4.927 4.470 0.003 0.000 0.271 28 S C -1.260 173.552 174.600 0.354 0.000 1.148 28 S CA -0.567 57.882 58.200 0.416 0.000 0.914 28 S CB 0.462 63.998 63.200 0.560 0.000 1.096 28 S HN 0.335 nan 8.310 nan 0.000 0.471 29 N N 4.141 123.043 118.700 0.336 0.000 2.790 29 N HA 0.398 5.140 4.740 0.003 0.000 0.256 29 N C -2.084 173.505 175.510 0.132 0.000 1.409 29 N CA -1.980 51.203 53.050 0.223 0.000 0.799 29 N CB 1.505 40.117 38.487 0.209 0.000 1.170 29 N HN 0.335 nan 8.380 nan 0.000 0.507 30 P HA -0.043 nan 4.420 nan 0.000 0.226 30 P C 0.835 178.135 177.300 -0.000 0.000 1.153 30 P CA 0.989 64.033 63.100 -0.095 0.000 0.777 30 P CB -0.036 31.456 31.700 -0.346 0.000 0.794 31 T N -3.782 110.793 114.554 0.034 0.000 3.194 31 T HA -0.005 4.346 4.350 0.003 0.000 0.251 31 T C 1.381 176.143 174.700 0.103 0.000 1.132 31 T CA 1.005 63.145 62.100 0.067 0.000 1.028 31 T CB -1.332 67.576 68.868 0.068 0.000 0.976 31 T HN 0.195 nan 8.240 nan 0.000 0.535 32 T N -2.555 112.081 114.554 0.136 0.000 3.100 32 T HA 0.428 4.780 4.350 0.003 0.000 0.253 32 T C 2.059 176.906 174.700 0.246 0.000 1.118 32 T CA 0.546 62.767 62.100 0.201 0.000 1.058 32 T CB -0.451 68.562 68.868 0.241 0.000 0.953 32 T HN 0.770 nan 8.240 nan 0.000 0.515 33 G N 0.812 109.713 108.800 0.169 0.000 2.225 33 G HA2 -0.215 3.746 3.960 0.003 0.000 0.254 33 G HA3 -0.215 3.746 3.960 0.003 0.000 0.254 33 G C -0.057 174.761 174.900 -0.137 0.000 0.988 33 G CA -0.120 45.066 45.100 0.145 0.000 0.625 33 G HN 0.577 nan 8.290 nan 0.000 0.527 34 F N 1.735 121.522 119.950 -0.271 0.000 2.396 34 F HA 0.670 5.199 4.527 0.003 0.000 0.343 34 F C 0.780 176.216 175.800 -0.608 0.000 1.104 34 F CA 0.457 58.069 58.000 -0.647 0.000 1.161 34 F CB 1.658 39.977 39.000 -1.134 0.000 1.146 34 F HN 0.450 nan 8.300 nan 0.000 0.522 35 A N 2.488 125.088 122.820 -0.366 0.000 2.529 35 A HA 0.657 4.978 4.320 0.003 0.000 0.296 35 A C -2.241 175.140 177.584 -0.339 0.000 1.205 35 A CA -0.864 51.010 52.037 -0.272 0.000 0.671 35 A CB 0.459 19.344 19.000 -0.191 0.000 1.301 35 A HN 0.716 nan 8.150 nan 0.000 0.450 36 W N 0.084 121.302 121.300 -0.136 0.000 2.338 36 W HA 0.654 5.315 4.660 0.003 0.000 0.307 36 W C -1.013 175.296 176.519 -0.351 0.000 1.167 36 W CA 0.663 58.001 57.345 -0.012 0.000 1.208 36 W CB 0.876 30.460 29.460 0.207 0.000 1.228 36 W HN 0.540 nan 8.180 nan 0.000 0.499 37 Y N 1.761 122.215 120.300 0.256 0.000 2.553 37 Y HA 0.455 5.006 4.550 0.003 0.000 0.347 37 Y C -0.123 175.774 175.900 -0.005 0.000 1.019 37 Y CA -1.782 56.407 58.100 0.148 0.000 1.032 37 Y CB 1.045 39.581 38.460 0.126 0.000 1.284 37 Y HN 0.157 nan 8.280 nan 0.000 0.466 38 F N 0.549 120.705 119.950 0.344 0.000 2.435 38 F HA 0.110 4.640 4.527 0.004 0.000 0.316 38 F C 1.006 176.920 175.800 0.191 0.000 1.220 38 F CA -0.337 57.798 58.000 0.225 0.000 1.241 38 F CB 0.393 39.512 39.000 0.198 0.000 1.234 38 F HN 0.430 nan 8.300 nan 0.000 0.569 39 E N 0.554 120.959 120.200 0.342 0.000 2.529 39 E HA 0.158 4.510 4.350 0.003 0.000 0.259 39 E C 0.942 177.637 176.600 0.158 0.000 0.966 39 E CA 1.065 57.582 56.400 0.195 0.000 0.937 39 E CB 0.110 29.903 29.700 0.156 0.000 0.923 39 E HN 0.840 nan 8.360 nan 0.000 0.468 40 G N 2.792 111.643 108.800 0.084 0.000 2.232 40 G HA2 -0.250 3.712 3.960 0.003 0.000 0.226 40 G HA3 -0.250 3.712 3.960 0.003 0.000 0.226 40 G C 0.745 175.648 174.900 0.003 0.000 0.996 40 G CA 0.106 45.233 45.100 0.045 0.000 0.626 40 G HN 1.520 nan 8.290 nan 0.000 0.509 41 G N -1.175 107.636 108.800 0.018 0.000 2.215 41 G HA2 0.269 4.231 3.960 0.003 0.000 0.198 41 G HA3 0.269 4.231 3.960 0.003 0.000 0.198 41 G C 0.152 175.033 174.900 -0.032 0.000 1.047 41 G CA 1.292 46.268 45.100 -0.207 0.000 0.747 41 G HN 1.936 nan 8.290 nan 0.000 0.495 42 T N -0.975 113.763 114.554 0.308 0.000 2.924 42 T HA 0.614 4.966 4.350 0.003 0.000 0.291 42 T C 1.128 176.221 174.700 0.654 0.000 1.045 42 T CA -0.573 61.778 62.100 0.419 0.000 1.015 42 T CB 1.016 70.040 68.868 0.260 0.000 1.103 42 T HN -0.025 nan 8.240 nan 0.000 0.496 43 K N 1.698 122.435 120.400 0.561 0.000 2.444 43 K HA 0.193 4.515 4.320 0.003 0.000 0.193 43 K C 0.083 177.063 176.600 0.634 0.000 1.024 43 K CA 0.159 56.812 56.287 0.611 0.000 1.077 43 K CB 0.297 33.012 32.500 0.359 0.000 0.833 43 K HN 0.496 nan 8.250 nan 0.000 0.517 44 E N 1.252 121.686 120.200 0.390 0.000 2.266 44 E HA 0.065 4.417 4.350 0.003 0.000 0.277 44 E C -0.330 176.113 176.600 -0.261 0.000 1.018 44 E CA -0.334 56.134 56.400 0.113 0.000 0.840 44 E CB 1.439 31.171 29.700 0.054 0.000 1.082 44 E HN -0.095 nan 8.360 nan 0.000 0.395 45 S N 3.336 118.796 115.700 -0.400 0.000 2.642 45 S HA -0.038 4.434 4.470 0.003 0.000 0.308 45 S C -1.564 172.661 174.600 -0.626 0.000 1.255 45 S CA -0.828 56.922 58.200 -0.749 0.000 1.057 45 S CB 0.298 63.106 63.200 -0.653 0.000 0.785 45 S HN 0.213 nan 8.310 nan 0.000 0.500 46 P HA 0.015 nan 4.420 nan 0.000 0.221 46 P C -0.443 176.669 177.300 -0.314 0.000 1.150 46 P CA 0.824 63.727 63.100 -0.329 0.000 0.800 46 P CB -0.014 31.586 31.700 -0.167 0.000 0.787 47 N N -0.704 117.696 118.700 -0.501 0.000 2.609 47 N HA 0.094 4.836 4.740 0.003 0.000 0.268 47 N C 0.124 175.334 175.510 -0.500 0.000 1.106 47 N CA -0.410 52.401 53.050 -0.398 0.000 0.823 47 N CB 1.362 39.692 38.487 -0.262 0.000 1.263 47 N HN -0.157 nan 8.380 nan 0.000 0.533 48 E N 0.617 120.608 120.200 -0.349 0.000 2.333 48 E HA -0.097 4.255 4.350 0.003 0.000 0.200 48 E C 0.809 177.280 176.600 -0.214 0.000 1.010 48 E CA 0.864 57.099 56.400 -0.275 0.000 0.841 48 E CB 0.133 29.736 29.700 -0.162 0.000 0.757 48 E HN 0.493 nan 8.360 nan 0.000 0.508 49 S N -0.075 115.507 115.700 -0.197 0.000 2.453 49 S HA 0.005 4.476 4.470 0.003 0.000 0.231 49 S C 1.771 176.277 174.600 -0.157 0.000 1.005 49 S CA 0.661 58.781 58.200 -0.133 0.000 0.949 49 S CB 0.121 63.264 63.200 -0.094 0.000 0.774 49 S HN 0.222 nan 8.310 nan 0.000 0.510 50 M N -0.024 119.413 119.600 -0.271 0.000 2.691 50 M HA 0.343 4.825 4.480 0.003 0.000 0.261 50 M C -0.032 176.112 176.300 -0.260 0.000 1.227 50 M CA 0.719 55.796 55.300 -0.372 0.000 1.197 50 M CB -0.371 31.982 32.600 -0.411 0.000 1.294 50 M HN 0.353 nan 8.290 nan 0.000 0.508 51 F N -2.369 117.440 119.950 -0.235 0.000 2.678 51 F HA 0.659 5.188 4.527 0.003 0.000 0.308 51 F C -0.923 174.828 175.800 -0.081 0.000 1.118 51 F CA -1.147 56.773 58.000 -0.133 0.000 0.959 51 F CB 0.879 39.821 39.000 -0.097 0.000 1.305 51 F HN -0.361 nan 8.300 nan 0.000 0.443 52 T N 1.941 116.604 114.554 0.182 0.000 2.888 52 T HA 0.747 5.099 4.350 0.003 0.000 0.284 52 T C -1.323 173.531 174.700 0.257 0.000 1.017 52 T CA -0.600 61.570 62.100 0.117 0.000 1.022 52 T CB 1.925 70.843 68.868 0.082 0.000 1.013 52 T HN 0.605 nan 8.240 nan 0.000 0.465 53 V N 3.345 123.396 119.914 0.229 0.000 2.623 53 V HA 0.424 4.546 4.120 0.003 0.000 0.304 53 V C -0.477 175.767 176.094 0.249 0.000 1.054 53 V CA -0.916 61.580 62.300 0.327 0.000 0.882 53 V CB 2.004 34.121 31.823 0.490 0.000 1.002 53 V HN 0.854 nan 8.190 nan 0.000 0.424 54 E N 3.801 124.138 120.200 0.228 0.000 2.191 54 E HA 0.416 4.768 4.350 0.003 0.000 0.274 54 E C -0.835 175.784 176.600 0.032 0.000 0.948 54 E CA -0.670 55.816 56.400 0.143 0.000 0.802 54 E CB 2.464 32.259 29.700 0.157 0.000 1.137 54 E HN 0.660 nan 8.360 nan 0.000 0.397 55 N N 2.685 121.346 118.700 -0.065 0.000 2.284 55 N HA 0.256 4.998 4.740 0.003 0.000 0.300 55 N C -1.485 173.881 175.510 -0.239 0.000 1.047 55 N CA -0.450 52.416 53.050 -0.307 0.000 0.821 55 N CB 2.004 40.237 38.487 -0.423 0.000 1.337 55 N HN 0.396 nan 8.380 nan 0.000 0.482 56 K N 2.885 123.119 120.400 -0.276 0.000 2.513 56 K HA 0.188 4.510 4.320 0.003 0.000 0.251 56 K C -1.900 174.666 176.600 -0.056 0.000 0.939 56 K CA -0.666 55.518 56.287 -0.171 0.000 0.793 56 K CB 1.554 33.950 32.500 -0.173 0.000 1.241 56 K HN 0.516 nan 8.250 nan 0.000 0.431 57 Y N 4.224 124.417 120.300 -0.178 0.000 2.328 57 Y HA 0.447 4.999 4.550 0.003 0.000 0.337 57 Y C -1.626 174.204 175.900 -0.118 0.000 1.008 57 Y CA -0.845 57.226 58.100 -0.047 0.000 1.129 57 Y CB 0.610 39.051 38.460 -0.030 0.000 1.185 57 Y HN 0.421 nan 8.280 nan 0.000 0.476 58 F N 8.172 127.675 119.950 -0.745 0.000 2.361 58 F HA 0.478 5.007 4.527 0.003 0.000 0.364 58 F C -2.192 173.051 175.800 -0.928 0.000 1.117 58 F CA -2.770 54.842 58.000 -0.647 0.000 1.071 58 F CB 1.033 39.823 39.000 -0.349 0.000 1.188 58 F HN 0.449 nan 8.300 nan 0.000 0.464 59 P HA 0.145 nan 4.420 nan 0.000 0.272 59 P C -2.378 174.870 177.300 -0.086 0.000 1.223 59 P CA -1.077 61.842 63.100 -0.303 0.000 0.784 59 P CB -0.098 31.549 31.700 -0.088 0.000 0.923 60 P HA 0.024 nan 4.420 nan 0.000 0.269 60 P C -0.411 176.901 177.300 0.020 0.000 1.215 60 P CA 0.204 63.318 63.100 0.023 0.000 0.780 60 P CB 0.423 32.150 31.700 0.045 0.000 0.898 61 D N 0.851 121.263 120.400 0.020 0.000 2.558 61 D HA 0.219 4.861 4.640 0.003 0.000 0.221 61 D C -0.634 175.679 176.300 0.021 0.000 1.143 61 D CA 0.218 54.230 54.000 0.018 0.000 1.010 61 D CB -0.652 40.158 40.800 0.017 0.000 1.068 61 D HN 0.198 nan 8.370 nan 0.000 0.511 62 S N 1.838 117.554 115.700 0.026 0.000 2.541 62 S HA 0.325 4.796 4.470 0.003 0.000 0.271 62 S C 0.522 175.141 174.600 0.032 0.000 1.133 62 S CA -0.757 57.460 58.200 0.028 0.000 0.876 62 S CB 1.325 64.545 63.200 0.033 0.000 1.105 62 S HN 0.221 nan 8.310 nan 0.000 0.470 63 K N 2.239 122.655 120.400 0.028 0.000 2.444 63 K HA 0.273 4.595 4.320 0.003 0.000 0.193 63 K C 0.009 176.629 176.600 0.032 0.000 1.024 63 K CA 0.058 56.362 56.287 0.028 0.000 1.077 63 K CB -0.089 32.425 32.500 0.022 0.000 0.833 63 K HN 0.539 nan 8.250 nan 0.000 0.517 64 L N 2.845 124.089 121.223 0.035 0.000 2.534 64 L HA -0.021 4.320 4.340 0.003 0.000 0.271 64 L C -0.103 176.794 176.870 0.046 0.000 1.178 64 L CA -0.268 54.594 54.840 0.037 0.000 0.907 64 L CB 0.263 42.344 42.059 0.037 0.000 1.164 64 L HN -0.028 nan 8.230 nan 0.000 0.482 65 L N 4.297 125.545 121.223 0.043 0.000 2.369 65 L HA 0.244 4.586 4.340 0.003 0.000 0.279 65 L C 1.157 178.060 176.870 0.054 0.000 1.108 65 L CA 0.702 55.572 54.840 0.049 0.000 0.852 65 L CB -0.059 42.025 42.059 0.041 0.000 1.169 65 L HN 0.947 nan 8.230 nan 0.000 0.452 66 G N 2.841 111.682 108.800 0.069 0.000 2.179 66 G HA2 -0.181 3.781 3.960 0.003 0.000 0.220 66 G HA3 -0.181 3.781 3.960 0.003 0.000 0.220 66 G C 0.501 175.450 174.900 0.081 0.000 0.990 66 G CA -0.064 45.080 45.100 0.075 0.000 0.646 66 G HN 0.936 nan 8.290 nan 0.000 0.517 67 A N 0.842 123.710 122.820 0.080 0.000 2.491 67 A HA 0.627 4.949 4.320 0.003 0.000 0.261 67 A C 1.219 178.875 177.584 0.121 0.000 1.101 67 A CA 1.055 53.142 52.037 0.083 0.000 0.772 67 A CB 0.176 19.218 19.000 0.069 0.000 1.043 67 A HN 1.763 nan 8.150 nan 0.000 0.501 68 G N 1.483 110.356 108.800 0.122 0.000 2.569 68 G HA2 0.502 4.464 3.960 0.003 0.000 0.249 68 G HA3 0.502 4.464 3.960 0.003 0.000 0.249 68 G C 0.462 175.478 174.900 0.193 0.000 1.216 68 G CA 0.180 45.387 45.100 0.178 0.000 0.845 68 G HN 1.120 nan 8.290 nan 0.000 0.568 69 G N -1.212 107.775 108.800 0.312 0.000 3.135 69 G HA2 0.641 4.603 3.960 0.003 0.000 0.159 69 G HA3 0.641 4.603 3.960 0.003 0.000 0.159 69 G C -0.857 174.197 174.900 0.255 0.000 1.244 69 G CA -0.332 44.894 45.100 0.209 0.000 0.965 69 G HN 0.743 nan 8.290 nan 0.000 0.599 70 T N 0.990 115.658 114.554 0.190 0.000 2.928 70 T HA 0.440 4.792 4.350 0.003 0.000 0.296 70 T C -0.994 173.932 174.700 0.378 0.000 1.000 70 T CA -0.411 61.824 62.100 0.224 0.000 0.989 70 T CB 2.024 70.952 68.868 0.101 0.000 1.005 70 T HN 0.399 nan 8.240 nan 0.000 0.442 71 E N 2.352 122.782 120.200 0.382 0.000 2.259 71 E HA 0.217 4.568 4.350 0.003 0.000 0.281 71 E C -0.267 176.436 176.600 0.171 0.000 1.027 71 E CA -0.521 56.064 56.400 0.309 0.000 0.838 71 E CB 0.918 30.750 29.700 0.219 0.000 1.066 71 E HN 0.595 nan 8.360 nan 0.000 0.401 72 H N 2.641 121.638 119.070 -0.122 0.000 2.463 72 H HA 0.286 4.844 4.556 0.003 0.000 0.332 72 H C -0.748 174.285 175.328 -0.490 0.000 1.127 72 H CA -0.553 55.360 56.048 -0.225 0.000 1.238 72 H CB 0.929 30.575 29.762 -0.194 0.000 1.478 72 H HN 0.356 nan 8.280 nan 0.000 0.499 73 F N 1.366 121.214 119.950 -0.170 0.000 2.460 73 F HA 0.211 4.740 4.527 0.003 0.000 0.341 73 F C 0.136 175.912 175.800 -0.042 0.000 1.130 73 F CA -0.705 57.222 58.000 -0.121 0.000 0.962 73 F CB 1.094 40.059 39.000 -0.058 0.000 1.171 73 F HN 0.517 nan 8.300 nan 0.000 0.436 74 H N 2.781 121.989 119.070 0.231 0.000 2.641 74 H HA 0.505 5.062 4.556 0.003 0.000 0.295 74 H C -0.799 174.635 175.328 0.177 0.000 1.070 74 H CA -0.906 55.238 56.048 0.161 0.000 1.257 74 H CB 1.169 31.009 29.762 0.131 0.000 1.393 74 H HN 0.281 nan 8.280 nan 0.000 0.464 75 V N 4.187 124.252 119.914 0.252 0.000 2.370 75 V HA 0.201 4.323 4.120 0.003 0.000 0.283 75 V C 0.193 176.381 176.094 0.156 0.000 1.023 75 V CA -0.585 61.840 62.300 0.208 0.000 0.857 75 V CB 1.630 33.522 31.823 0.115 0.000 0.985 75 V HN 0.789 nan 8.190 nan 0.000 0.443 76 T N 4.336 118.998 114.554 0.181 0.000 2.770 76 T HA 0.448 4.799 4.350 0.003 0.000 0.283 76 T C -0.098 174.699 174.700 0.162 0.000 0.988 76 T CA -0.391 61.792 62.100 0.139 0.000 0.957 76 T CB 1.513 70.450 68.868 0.114 0.000 0.930 76 T HN 0.316 nan 8.240 nan 0.000 0.443 77 V N 4.727 124.721 119.914 0.134 0.000 2.572 77 V HA 0.150 4.272 4.120 0.003 0.000 0.291 77 V C 1.186 177.338 176.094 0.096 0.000 1.039 77 V CA 0.042 62.426 62.300 0.141 0.000 1.055 77 V CB 0.949 32.872 31.823 0.167 0.000 0.969 77 V HN 0.799 nan 8.190 nan 0.000 0.482 78 K N 2.931 123.363 120.400 0.053 0.000 2.370 78 K HA 0.429 4.751 4.320 0.003 0.000 0.194 78 K C 0.324 176.948 176.600 0.040 0.000 1.070 78 K CA 0.577 56.881 56.287 0.027 0.000 0.998 78 K CB 1.173 33.662 32.500 -0.017 0.000 0.911 78 K HN 0.702 nan 8.250 nan 0.000 0.533 79 A N 0.795 123.656 122.820 0.068 0.000 2.515 79 A HA 0.710 5.032 4.320 0.003 0.000 0.298 79 A C -0.925 176.829 177.584 0.284 0.000 1.059 79 A CA -0.624 51.493 52.037 0.135 0.000 0.698 79 A CB 1.352 20.415 19.000 0.105 0.000 1.289 79 A HN 0.105 nan 8.150 nan 0.000 0.404 80 A N 0.297 123.228 122.820 0.185 0.000 2.466 80 A HA 0.654 4.975 4.320 0.003 0.000 0.238 80 A C 0.995 178.658 177.584 0.131 0.000 1.074 80 A CA 1.029 53.151 52.037 0.142 0.000 0.774 80 A CB -0.242 18.802 19.000 0.074 0.000 1.015 80 A HN 2.890 nan 8.150 nan 0.000 0.498 81 G N -0.517 108.266 108.800 -0.028 0.000 2.354 81 G HA2 0.370 4.332 3.960 0.003 0.000 0.582 81 G HA3 0.370 4.332 3.960 0.003 0.000 0.582 81 G C -0.599 173.998 174.900 -0.505 0.000 1.316 81 G CA -0.318 44.639 45.100 -0.237 0.000 0.995 81 G HN 1.188 nan 8.290 nan 0.000 0.573 82 T N 1.792 116.069 114.554 -0.462 0.000 2.771 82 T HA 0.684 5.036 4.350 0.003 0.000 0.281 82 T C -0.695 173.789 174.700 -0.360 0.000 0.982 82 T CA -0.400 61.499 62.100 -0.336 0.000 0.978 82 T CB 0.807 69.590 68.868 -0.141 0.000 0.930 82 T HN 0.551 nan 8.240 nan 0.000 0.447 83 H N 1.324 120.477 119.070 0.139 0.000 2.658 83 H HA 0.560 5.117 4.556 0.002 0.000 0.337 83 H C -0.419 174.971 175.328 0.105 0.000 1.009 83 H CA -0.760 55.389 56.048 0.169 0.000 1.231 83 H CB 1.429 31.319 29.762 0.214 0.000 1.508 83 H HN 0.737 nan 8.280 nan 0.000 0.517 84 A N 3.496 126.475 122.820 0.264 0.000 2.309 84 A HA 0.407 4.729 4.320 0.003 0.000 0.290 84 A C 0.104 177.683 177.584 -0.009 0.000 1.206 84 A CA -0.572 51.501 52.037 0.059 0.000 0.850 84 A CB 0.273 19.358 19.000 0.141 0.000 1.118 84 A HN 0.435 nan 8.150 nan 0.000 0.523 85 V N 5.156 124.945 119.914 -0.208 0.000 2.304 85 V HA 0.199 4.321 4.120 0.003 0.000 0.269 85 V C -0.395 175.644 176.094 -0.091 0.000 1.036 85 V CA -0.670 61.564 62.300 -0.109 0.000 0.840 85 V CB 0.340 32.004 31.823 -0.264 0.000 1.036 85 V HN 0.816 nan 8.190 nan 0.000 0.466 86 N N 6.187 124.942 118.700 0.091 0.000 2.476 86 N HA 0.601 5.342 4.740 0.003 0.000 0.257 86 N C -0.885 174.609 175.510 -0.026 0.000 0.970 86 N CA -0.265 52.788 53.050 0.005 0.000 0.938 86 N CB 2.354 40.890 38.487 0.082 0.000 1.144 86 N HN 0.481 nan 8.380 nan 0.000 0.500 87 L N 0.931 122.114 121.223 -0.068 0.000 2.342 87 L HA 0.609 4.951 4.340 0.003 0.000 0.271 87 L C 0.223 177.257 176.870 0.272 0.000 1.008 87 L CA -0.610 54.213 54.840 -0.027 0.000 0.818 87 L CB 2.063 44.019 42.059 -0.173 0.000 1.296 87 L HN 0.239 nan 8.230 nan 0.000 0.427 88 T N -0.040 114.692 114.554 0.297 0.000 2.861 88 T HA 0.296 4.648 4.350 0.003 0.000 0.287 88 T C -1.240 173.535 174.700 0.124 0.000 1.003 88 T CA -0.413 61.833 62.100 0.244 0.000 0.977 88 T CB 1.153 70.104 68.868 0.138 0.000 0.996 88 T HN 0.248 nan 8.240 nan 0.000 0.448 89 Y N 6.107 126.154 120.300 -0.422 0.000 2.452 89 Y HA 0.601 5.153 4.550 0.003 0.000 0.348 89 Y C -0.050 175.755 175.900 -0.157 0.000 0.985 89 Y CA -0.862 56.773 58.100 -0.774 0.000 1.214 89 Y CB 0.007 37.657 38.460 -1.351 0.000 1.136 89 Y HN 0.662 nan 8.280 nan 0.000 0.523 90 M N 4.040 123.477 119.600 -0.272 0.000 2.732 90 M HA 0.547 5.029 4.480 0.003 0.000 0.272 90 M C -1.591 174.336 176.300 -0.622 0.000 1.203 90 M CA -1.072 54.043 55.300 -0.308 0.000 0.841 90 M CB 1.877 34.351 32.600 -0.210 0.000 1.685 90 M HN 0.264 nan 8.290 nan 0.000 0.492 91 R N 1.836 121.671 120.500 -1.109 0.000 2.288 91 R HA 0.236 4.578 4.340 0.003 0.000 0.330 91 R C -1.799 173.888 176.300 -1.022 0.000 1.069 91 R CA -1.434 53.872 56.100 -1.324 0.000 0.941 91 R CB 0.452 29.566 30.300 -1.976 0.000 0.998 91 R HN 0.454 nan 8.270 nan 0.000 0.452 92 P HA -0.159 nan 4.420 nan 0.000 0.223 92 P C 0.616 177.712 177.300 -0.340 0.000 1.144 92 P CA 1.168 63.861 63.100 -0.679 0.000 0.783 92 P CB 0.034 31.180 31.700 -0.922 0.000 0.771 93 W N -1.002 120.135 121.300 -0.272 0.000 3.197 93 W HA 0.310 4.971 4.660 0.003 0.000 0.274 93 W C 0.975 177.398 176.519 -0.160 0.000 1.297 93 W CA 0.586 57.819 57.345 -0.186 0.000 1.662 93 W CB -1.189 28.180 29.460 -0.152 0.000 1.106 93 W HN -0.286 nan 8.180 nan 0.000 0.663 94 T N -0.088 114.072 114.554 -0.657 0.000 3.026 94 T HA 0.408 4.760 4.350 0.003 0.000 0.245 94 T C 1.189 175.696 174.700 -0.322 0.000 1.004 94 T CA 0.982 62.775 62.100 -0.513 0.000 1.069 94 T CB -0.319 68.083 68.868 -0.776 0.000 1.005 94 T HN 0.442 nan 8.240 nan 0.000 0.472 95 G N 2.164 110.755 108.800 -0.348 0.000 2.782 95 G HA2 -0.121 3.841 3.960 0.003 0.000 0.228 95 G HA3 -0.121 3.841 3.960 0.003 0.000 0.228 95 G C -2.857 171.920 174.900 -0.205 0.000 1.372 95 G CA -1.237 43.730 45.100 -0.221 0.000 0.862 95 G HN 0.244 nan 8.290 nan 0.000 0.547 96 P HA 0.320 nan 4.420 nan 0.000 0.264 96 P C 0.266 177.538 177.300 -0.048 0.000 1.183 96 P CA 1.051 64.115 63.100 -0.060 0.000 0.763 96 P CB 0.838 32.526 31.700 -0.019 0.000 0.807 97 S N 1.069 116.772 115.700 0.005 0.000 2.806 97 S HA 0.279 4.751 4.470 0.003 0.000 0.306 97 S C 1.001 175.666 174.600 0.109 0.000 1.167 97 S CA -0.513 57.721 58.200 0.056 0.000 0.847 97 S CB 0.667 63.896 63.200 0.049 0.000 1.216 97 S HN 0.551 nan 8.310 nan 0.000 0.532 98 H N 0.773 119.873 119.070 0.050 0.000 2.321 98 H HA -0.155 4.403 4.556 0.003 0.000 0.295 98 H C 0.383 175.726 175.328 0.025 0.000 1.102 98 H CA 2.580 58.649 56.048 0.034 0.000 1.266 98 H CB -0.321 29.456 29.762 0.026 0.000 1.363 98 H HN 0.640 nan 8.280 nan 0.000 0.492 99 D N 0.332 120.802 120.400 0.116 0.000 2.349 99 D HA 0.032 4.674 4.640 0.003 0.000 0.215 99 D C 0.504 176.764 176.300 -0.067 0.000 1.016 99 D CA 0.114 54.087 54.000 -0.046 0.000 0.870 99 D CB 0.050 40.706 40.800 -0.241 0.000 0.917 99 D HN 0.104 nan 8.370 nan 0.000 0.524 100 S N 0.776 116.516 115.700 0.067 0.000 2.573 100 S HA 0.125 4.597 4.470 0.003 0.000 0.277 100 S C 0.497 175.118 174.600 0.036 0.000 1.346 100 S CA 0.095 58.352 58.200 0.094 0.000 1.034 100 S CB 1.180 64.431 63.200 0.085 0.000 0.879 100 S HN 0.097 nan 8.310 nan 0.000 0.528 101 E N 0.551 120.783 120.200 0.053 0.000 2.359 101 E HA 0.506 4.858 4.350 0.003 0.000 0.266 101 E C -0.769 175.934 176.600 0.172 0.000 0.920 101 E CA -0.851 55.596 56.400 0.080 0.000 0.788 101 E CB 1.750 31.502 29.700 0.087 0.000 1.279 101 E HN 0.409 nan 8.360 nan 0.000 0.438 102 R N 0.922 121.558 120.500 0.227 0.000 2.637 102 R HA 0.510 4.852 4.340 0.003 0.000 0.291 102 R C -1.442 175.066 176.300 0.346 0.000 0.963 102 R CA -0.704 55.567 56.100 0.285 0.000 0.901 102 R CB 1.440 31.821 30.300 0.134 0.000 1.160 102 R HN 0.375 nan 8.270 nan 0.000 0.457 103 F N 0.959 121.012 119.950 0.172 0.000 2.518 103 F HA 0.442 4.971 4.527 0.003 0.000 0.323 103 F C -1.054 174.650 175.800 -0.159 0.000 1.129 103 F CA -0.212 57.747 58.000 -0.068 0.000 0.920 103 F CB 2.209 41.000 39.000 -0.348 0.000 1.160 103 F HN 0.298 nan 8.300 nan 0.000 0.440 104 T N 5.907 119.879 114.554 -0.970 0.000 2.861 104 T HA 0.595 4.947 4.350 0.003 0.000 0.287 104 T C -1.508 172.512 174.700 -1.133 0.000 1.003 104 T CA -0.595 61.000 62.100 -0.843 0.000 0.977 104 T CB 1.757 70.265 68.868 -0.600 0.000 0.996 104 T HN 0.511 nan 8.240 nan 0.000 0.448 105 V N 3.877 123.304 119.914 -0.813 0.000 2.823 105 V HA 0.673 4.795 4.120 0.003 0.000 0.312 105 V C -1.799 173.962 176.094 -0.556 0.000 1.072 105 V CA -0.795 61.160 62.300 -0.575 0.000 0.937 105 V CB 1.626 33.292 31.823 -0.261 0.000 1.013 105 V HN 0.869 nan 8.190 nan 0.000 0.430 106 Y N 5.660 125.884 120.300 -0.126 0.000 2.341 106 Y HA 0.632 5.183 4.550 0.003 0.000 0.337 106 Y C 0.044 175.903 175.900 -0.069 0.000 1.014 106 Y CA -0.746 57.303 58.100 -0.085 0.000 1.111 106 Y CB 1.530 39.948 38.460 -0.070 0.000 1.194 106 Y HN 0.383 nan 8.280 nan 0.000 0.462 107 L N 4.634 125.906 121.223 0.082 0.000 2.295 107 L HA 0.432 4.773 4.340 0.003 0.000 0.281 107 L C -0.139 176.767 176.870 0.059 0.000 1.018 107 L CA -0.699 54.175 54.840 0.057 0.000 0.841 107 L CB 1.137 43.215 42.059 0.031 0.000 1.218 107 L HN 0.513 nan 8.230 nan 0.000 0.424 108 K N 3.436 123.858 120.400 0.036 0.000 2.262 108 K HA 0.636 4.958 4.320 0.003 0.000 0.282 108 K C -0.731 175.880 176.600 0.019 0.000 1.066 108 K CA -0.283 55.998 56.287 -0.010 0.000 0.901 108 K CB 1.372 33.863 32.500 -0.014 0.000 1.089 108 K HN 0.674 nan 8.250 nan 0.000 0.476 109 A N 5.063 127.895 122.820 0.019 0.000 2.303 109 A HA 0.394 4.716 4.320 0.003 0.000 0.320 109 A C -0.512 177.092 177.584 0.033 0.000 1.192 109 A CA -0.907 51.166 52.037 0.060 0.000 0.821 109 A CB 0.601 19.682 19.000 0.134 0.000 1.188 109 A HN 0.805 nan 8.150 nan 0.000 0.492 110 N N 0.000 118.718 118.700 0.030 0.000 1.763 110 N HA 0.000 4.742 4.740 0.003 0.000 0.220 110 N CA 0.000 53.063 53.050 0.021 0.000 0.885 110 N CB 0.000 38.494 38.487 0.012 0.000 1.341 110 N HN 0.000 nan 8.380 nan 0.000 0.667