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 2p1b_1_D DATA FIRST_RESID 15 DATA SEQUENCE QNYLFGCELK ADKDYHFKVD XXXXEHQLSL RTVSLGAGAK DELHIVEAEA DATA SEQUENCE MNYEGSPIKV TLATLKMSVQ PTVSLGGFEI TPPVVLRLKC GSGPVHISGQ DATA SEQUENCE HLVA 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.962 176.000 -0.064 0.000 1.003 15 Q CA 0.000 55.773 55.803 -0.051 0.000 1.022 15 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 16 N N 0.030 118.542 118.700 -0.314 0.000 2.262 16 N HA 0.787 5.527 4.740 -0.000 0.000 0.295 16 N C -1.634 173.470 175.510 -0.677 0.000 1.161 16 N CA -0.509 52.402 53.050 -0.232 0.000 0.767 16 N CB 1.720 40.165 38.487 -0.070 0.000 1.499 16 N HN 0.272 nan 8.380 nan 0.000 0.476 17 Y N -0.208 120.156 120.300 0.107 0.000 2.553 17 Y HA 0.390 4.940 4.550 0.000 0.000 0.347 17 Y C -0.162 175.840 175.900 0.169 0.000 1.019 17 Y CA -1.046 57.123 58.100 0.115 0.000 1.032 17 Y CB 1.443 39.961 38.460 0.097 0.000 1.284 17 Y HN 0.393 nan 8.280 nan 0.000 0.466 18 L N 2.648 124.020 121.223 0.247 0.000 2.485 18 L HA 0.131 4.471 4.340 -0.000 0.000 0.275 18 L C -0.719 176.297 176.870 0.242 0.000 1.207 18 L CA 0.199 55.152 54.840 0.188 0.000 0.855 18 L CB 0.335 42.455 42.059 0.102 0.000 1.114 18 L HN 0.676 nan 8.230 nan 0.000 0.485 19 F N 2.758 122.744 119.950 0.059 0.000 2.561 19 F HA 0.795 5.322 4.527 -0.000 0.000 0.321 19 F C -0.010 175.760 175.800 -0.050 0.000 1.065 19 F CA -0.319 57.680 58.000 -0.000 0.000 0.934 19 F CB 2.047 40.970 39.000 -0.129 0.000 1.215 19 F HN 0.360 nan 8.300 nan 0.000 0.471 20 G N 1.682 109.673 108.800 -1.348 0.000 2.655 20 G HA2 0.561 4.521 3.960 -0.000 0.000 0.296 20 G HA3 0.561 4.521 3.960 -0.000 0.000 0.296 20 G C -2.024 172.284 174.900 -0.987 0.000 1.485 20 G CA -0.333 44.277 45.100 -0.817 0.000 0.869 20 G HN 1.547 nan 8.290 nan 0.000 0.540 21 C N -0.405 118.554 119.300 -0.568 0.000 3.289 21 C HA 0.822 5.282 4.460 -0.000 0.000 0.354 21 C C -0.972 173.927 174.990 -0.152 0.000 1.201 21 C CA -1.045 57.677 59.018 -0.493 0.000 1.199 21 C CB 1.226 28.323 27.740 -1.072 0.000 1.511 21 C HN 0.954 nan 8.230 nan 0.000 0.506 22 E N 0.737 120.915 120.200 -0.037 0.000 2.202 22 E HA 0.776 5.126 4.350 -0.000 0.000 0.272 22 E C -1.178 175.435 176.600 0.022 0.000 0.951 22 E CA -0.620 55.826 56.400 0.077 0.000 0.813 22 E CB 1.725 31.496 29.700 0.119 0.000 1.151 22 E HN 0.663 nan 8.360 nan 0.000 0.398 23 L N 2.986 124.208 121.223 -0.002 0.000 2.385 23 L HA 0.503 4.843 4.340 -0.000 0.000 0.273 23 L C -0.160 176.723 176.870 0.021 0.000 0.990 23 L CA -0.745 54.111 54.840 0.027 0.000 0.821 23 L CB 1.650 43.724 42.059 0.026 0.000 1.279 23 L HN 0.327 nan 8.230 nan 0.000 0.412 24 K N 1.383 121.806 120.400 0.039 0.000 2.316 24 K HA 0.747 5.067 4.320 -0.000 0.000 0.234 24 K C -0.489 176.130 176.600 0.033 0.000 1.054 24 K CA -0.985 55.322 56.287 0.033 0.000 0.879 24 K CB 1.796 34.315 32.500 0.032 0.000 1.252 24 K HN 0.580 nan 8.250 nan 0.000 0.471 25 A N 1.977 124.811 122.820 0.024 0.000 2.666 25 A HA 0.223 4.543 4.320 -0.000 0.000 0.312 25 A C -0.622 176.968 177.584 0.010 0.000 1.471 25 A CA 0.141 52.185 52.037 0.011 0.000 1.134 25 A CB -0.641 18.356 19.000 -0.005 0.000 1.129 25 A HN 0.771 nan 8.150 nan 0.000 0.539 26 D N 0.003 120.411 120.400 0.013 0.000 3.069 26 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 26 D C 0.164 176.477 176.300 0.021 0.000 1.029 26 D CA 1.173 55.181 54.000 0.013 0.000 0.869 26 D CB -1.015 39.791 40.800 0.010 0.000 1.035 26 D HN 0.819 nan 8.370 nan 0.000 0.453 27 K N 0.411 120.826 120.400 0.026 0.000 2.264 27 K HA 0.572 4.892 4.320 -0.000 0.000 0.272 27 K C -1.150 175.463 176.600 0.020 0.000 1.003 27 K CA -0.025 56.283 56.287 0.036 0.000 1.266 27 K CB 1.333 33.864 32.500 0.053 0.000 1.820 27 K HN -0.143 nan 8.250 nan 0.000 0.818 28 D N -0.799 119.608 120.400 0.012 0.000 2.141 28 D HA 0.087 4.727 4.640 -0.000 0.000 0.146 28 D C -2.291 173.948 176.300 -0.102 0.000 1.035 28 D CA -0.286 53.664 54.000 -0.084 0.000 0.976 28 D CB 0.152 40.868 40.800 -0.140 0.000 3.523 28 D HN 0.456 nan 8.370 nan 0.000 0.515 29 Y N 4.025 124.232 120.300 -0.154 0.000 2.385 29 Y HA 0.402 4.952 4.550 -0.000 0.000 0.341 29 Y C -0.319 175.519 175.900 -0.104 0.000 0.965 29 Y CA -0.326 57.743 58.100 -0.052 0.000 1.180 29 Y CB 0.495 38.985 38.460 0.049 0.000 1.139 29 Y HN 0.327 nan 8.280 nan 0.000 0.502 30 H N 6.949 125.793 119.070 -0.377 0.000 2.548 30 H HA 0.182 4.738 4.556 -0.000 0.000 0.331 30 H C -1.396 173.827 175.328 -0.175 0.000 1.093 30 H CA -0.105 55.831 56.048 -0.187 0.000 1.367 30 H CB 1.327 30.984 29.762 -0.175 0.000 1.455 30 H HN 0.732 nan 8.280 nan 0.000 0.519 31 F N 5.215 125.209 119.950 0.073 0.000 2.610 31 F HA 0.247 4.774 4.527 -0.000 0.000 0.355 31 F C -0.877 174.942 175.800 0.032 0.000 1.140 31 F CA -0.785 57.289 58.000 0.123 0.000 1.037 31 F CB 0.531 39.691 39.000 0.267 0.000 1.287 31 F HN 0.388 nan 8.300 nan 0.000 0.457 32 K N 5.150 125.191 120.400 -0.597 0.000 2.464 32 K HA 0.711 5.031 4.320 -0.000 0.000 0.253 32 K C -2.180 174.058 176.600 -0.604 0.000 0.933 32 K CA -0.897 55.099 56.287 -0.485 0.000 0.801 32 K CB 2.265 34.629 32.500 -0.226 0.000 1.271 32 K HN 0.297 nan 8.250 nan 0.000 0.430 33 V N 3.584 123.181 119.914 -0.529 0.000 2.384 33 V HA 0.288 4.408 4.120 -0.000 0.000 0.287 33 V C -0.586 175.333 176.094 -0.291 0.000 1.020 33 V CA -0.336 61.674 62.300 -0.483 0.000 0.850 33 V CB 1.201 32.551 31.823 -0.788 0.000 0.987 33 V HN 1.032 nan 8.190 nan 0.000 0.436 40 H N 1.219 120.368 119.070 0.131 0.000 3.038 40 H HA -0.123 4.433 4.556 -0.000 0.000 0.268 40 H C -0.312 175.123 175.328 0.178 0.000 0.829 40 H CA 1.401 57.569 56.048 0.199 0.000 1.408 40 H CB -0.047 29.843 29.762 0.213 0.000 1.199 40 H HN 0.266 nan 8.280 nan 0.000 0.553 41 Q N 1.692 121.695 119.800 0.339 0.000 2.416 41 Q HA 0.515 4.855 4.340 -0.000 0.000 0.281 41 Q C -1.677 174.423 176.000 0.167 0.000 1.067 41 Q CA -0.956 54.973 55.803 0.210 0.000 0.809 41 Q CB 1.976 30.801 28.738 0.145 0.000 1.418 41 Q HN 0.457 nan 8.270 nan 0.000 0.411 42 L N 1.926 123.166 121.223 0.028 0.000 2.316 42 L HA 0.641 4.981 4.340 -0.000 0.000 0.280 42 L C -1.215 175.549 176.870 -0.176 0.000 1.006 42 L CA 0.132 54.861 54.840 -0.185 0.000 0.836 42 L CB 1.666 43.468 42.059 -0.428 0.000 1.221 42 L HN 0.567 nan 8.230 nan 0.000 0.418 43 S N 6.155 121.780 115.700 -0.124 0.000 2.410 43 S HA 0.568 5.038 4.470 -0.000 0.000 0.304 43 S C -0.372 174.161 174.600 -0.112 0.000 1.095 43 S CA -0.655 57.510 58.200 -0.058 0.000 1.089 43 S CB -0.041 63.169 63.200 0.016 0.000 0.968 43 S HN 0.593 nan 8.310 nan 0.000 0.480 44 L N 5.849 127.011 121.223 -0.101 0.000 2.326 44 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 44 L C 1.382 178.258 176.870 0.010 0.000 1.092 44 L CA -0.852 53.923 54.840 -0.108 0.000 0.810 44 L CB 0.740 42.703 42.059 -0.161 0.000 1.153 44 L HN 0.619 nan 8.230 nan 0.000 0.439 45 R N 1.236 121.742 120.500 0.011 0.000 1.835 45 R HA 0.253 4.593 4.340 -0.000 0.000 0.162 45 R C 0.137 176.459 176.300 0.037 0.000 1.911 45 R CA 0.574 56.693 56.100 0.033 0.000 1.491 45 R CB -0.191 30.130 30.300 0.035 0.000 1.166 45 R HN 0.704 nan 8.270 nan 0.000 0.478 46 T N -0.030 114.547 114.554 0.037 0.000 2.792 46 T HA 0.561 4.911 4.350 -0.000 0.000 0.280 46 T C -0.124 174.600 174.700 0.040 0.000 0.990 46 T CA -0.683 61.438 62.100 0.035 0.000 0.960 46 T CB 2.112 70.997 68.868 0.028 0.000 0.939 46 T HN -0.131 nan 8.240 nan 0.000 0.439 47 V N 3.610 123.544 119.914 0.033 0.000 2.383 47 V HA 0.593 4.713 4.120 -0.000 0.000 0.275 47 V C -0.034 176.071 176.094 0.019 0.000 1.036 47 V CA -0.283 62.033 62.300 0.028 0.000 0.889 47 V CB 1.068 32.903 31.823 0.019 0.000 0.985 47 V HN 1.142 nan 8.190 nan 0.000 0.459 48 S N 5.199 120.914 115.700 0.025 0.000 2.549 48 S HA 0.662 5.132 4.470 -0.000 0.000 0.280 48 S C -0.683 173.883 174.600 -0.056 0.000 1.109 48 S CA -0.727 57.479 58.200 0.009 0.000 0.905 48 S CB 1.787 65.022 63.200 0.058 0.000 1.081 48 S HN 0.482 nan 8.310 nan 0.000 0.477 49 L N 2.257 123.413 121.223 -0.112 0.000 2.380 49 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 49 L C 1.285 178.039 176.870 -0.194 0.000 1.138 49 L CA -0.308 54.397 54.840 -0.226 0.000 0.832 49 L CB 0.287 42.198 42.059 -0.246 0.000 1.124 49 L HN 0.874 nan 8.230 nan 0.000 0.454 50 G N 1.221 109.831 108.800 -0.316 0.000 2.667 50 G HA2 0.293 4.253 3.960 -0.000 0.000 0.250 50 G HA3 0.293 4.253 3.960 -0.000 0.000 0.250 50 G C 0.915 175.760 174.900 -0.091 0.000 1.212 50 G CA 0.103 45.041 45.100 -0.269 0.000 0.874 50 G HN 0.874 nan 8.290 nan 0.000 0.561 51 A N -0.154 122.659 122.820 -0.012 0.000 2.070 51 A HA 0.178 4.498 4.320 -0.000 0.000 0.220 51 A C 2.038 179.617 177.584 -0.008 0.000 1.159 51 A CA 1.864 53.903 52.037 0.004 0.000 0.656 51 A CB -0.136 18.881 19.000 0.029 0.000 0.800 51 A HN 1.227 nan 8.150 nan 0.000 0.453 52 G N -1.317 107.473 108.800 -0.018 0.000 3.774 52 G HA2 0.489 4.449 3.960 -0.000 0.000 0.287 52 G HA3 0.489 4.449 3.960 -0.000 0.000 0.287 52 G C 0.342 175.240 174.900 -0.003 0.000 1.030 52 G CA 0.533 45.629 45.100 -0.007 0.000 0.824 52 G HN 0.657 nan 8.290 nan 0.000 0.518 53 A N 0.607 123.413 122.820 -0.023 0.000 2.386 53 A HA 0.604 4.924 4.320 -0.000 0.000 0.248 53 A C 0.412 178.032 177.584 0.060 0.000 1.082 53 A CA -0.186 51.861 52.037 0.017 0.000 0.789 53 A CB 0.588 19.522 19.000 -0.109 0.000 1.025 53 A HN 0.327 nan 8.150 nan 0.000 0.490 54 K N 0.444 120.918 120.400 0.124 0.000 2.202 54 K HA 0.138 4.458 4.320 -0.000 0.000 0.264 54 K C -0.320 176.347 176.600 0.111 0.000 1.010 54 K CA -0.090 56.249 56.287 0.087 0.000 0.940 54 K CB 0.614 33.151 32.500 0.061 0.000 0.983 54 K HN 0.693 nan 8.250 nan 0.000 0.475 55 D N 2.736 123.174 120.400 0.063 0.000 2.977 55 D HA -0.050 4.590 4.640 -0.000 0.000 0.241 55 D C -0.544 175.796 176.300 0.067 0.000 1.206 55 D CA -0.013 54.023 54.000 0.060 0.000 0.902 55 D CB -0.190 40.630 40.800 0.033 0.000 1.131 55 D HN 0.417 nan 8.370 nan 0.000 0.447 56 E N -0.709 119.549 120.200 0.097 0.000 2.239 56 E HA 0.335 4.685 4.350 -0.000 0.000 0.261 56 E C -0.493 176.157 176.600 0.082 0.000 1.016 56 E CA -1.262 55.161 56.400 0.038 0.000 0.882 56 E CB 1.265 30.941 29.700 -0.040 0.000 1.190 56 E HN 0.047 nan 8.360 nan 0.000 0.415 57 L N 2.077 123.302 121.223 0.004 0.000 2.360 57 L HA 0.165 4.505 4.340 -0.000 0.000 0.276 57 L C -0.746 176.094 176.870 -0.050 0.000 1.121 57 L CA 0.253 55.110 54.840 0.029 0.000 0.845 57 L CB 0.090 42.151 42.059 0.003 0.000 1.143 57 L HN 0.506 nan 8.230 nan 0.000 0.452 58 H N 6.205 125.270 119.070 -0.008 0.000 2.529 58 H HA 0.521 5.077 4.556 0.000 0.000 0.348 58 H C -0.803 174.522 175.328 -0.006 0.000 1.152 58 H CA -0.667 55.375 56.048 -0.010 0.000 1.202 58 H CB 2.110 31.863 29.762 -0.016 0.000 1.562 58 H HN 0.504 nan 8.280 nan 0.000 0.515 59 I N 3.133 123.756 120.570 0.089 0.000 2.500 59 I HA 0.104 4.274 4.170 -0.000 0.000 0.286 59 I C -0.482 175.664 176.117 0.048 0.000 1.063 59 I CA -0.720 60.613 61.300 0.055 0.000 1.062 59 I CB 2.071 40.085 38.000 0.024 0.000 1.223 59 I HN 0.155 nan 8.210 nan 0.000 0.435 60 V N 5.845 125.785 119.914 0.045 0.000 2.465 60 V HA 0.341 4.461 4.120 -0.000 0.000 0.279 60 V C 0.097 176.196 176.094 0.009 0.000 1.045 60 V CA -0.378 61.938 62.300 0.027 0.000 0.938 60 V CB 1.576 33.411 31.823 0.020 0.000 0.986 60 V HN 0.708 nan 8.190 nan 0.000 0.467 61 E N 2.704 122.903 120.200 -0.001 0.000 2.244 61 E HA 0.804 5.154 4.350 -0.000 0.000 0.266 61 E C -0.878 175.699 176.600 -0.038 0.000 0.914 61 E CA -0.778 55.614 56.400 -0.014 0.000 0.794 61 E CB 2.107 31.804 29.700 -0.006 0.000 1.210 61 E HN 0.836 nan 8.360 nan 0.000 0.414 62 A N 3.118 125.903 122.820 -0.059 0.000 2.393 62 A HA 0.478 4.798 4.320 -0.000 0.000 0.306 62 A C -1.127 176.420 177.584 -0.063 0.000 1.050 62 A CA -0.567 51.415 52.037 -0.092 0.000 0.724 62 A CB 1.597 20.481 19.000 -0.193 0.000 1.248 62 A HN 0.650 nan 8.150 nan 0.000 0.424 63 E N 0.661 120.834 120.200 -0.045 0.000 2.191 63 E HA 0.653 5.003 4.350 -0.000 0.000 0.263 63 E C -0.704 175.891 176.600 -0.007 0.000 0.881 63 E CA -0.376 56.013 56.400 -0.018 0.000 0.757 63 E CB 1.742 31.441 29.700 -0.002 0.000 1.147 63 E HN 1.062 nan 8.360 nan 0.000 0.414 64 A N 3.414 126.233 122.820 -0.002 0.000 2.586 64 A HA 0.477 4.797 4.320 -0.000 0.000 0.290 64 A C -1.193 176.404 177.584 0.022 0.000 1.086 64 A CA -0.863 51.180 52.037 0.011 0.000 0.665 64 A CB 1.032 20.032 19.000 -0.002 0.000 1.279 64 A HN 0.638 nan 8.150 nan 0.000 0.423 65 M N 2.533 122.151 119.600 0.030 0.000 2.248 65 M HA 0.163 4.643 4.480 -0.000 0.000 0.345 65 M C 0.791 177.122 176.300 0.053 0.000 1.243 65 M CA 0.280 55.601 55.300 0.035 0.000 1.090 65 M CB 0.175 32.794 32.600 0.031 0.000 1.683 65 M HN 0.856 nan 8.290 nan 0.000 0.450 66 N N 2.594 121.326 118.700 0.055 0.000 2.447 66 N HA -0.008 4.732 4.740 -0.000 0.000 0.271 66 N C 0.348 175.927 175.510 0.114 0.000 1.226 66 N CA -0.426 52.677 53.050 0.088 0.000 0.980 66 N CB -0.012 38.522 38.487 0.077 0.000 1.206 66 N HN 0.759 nan 8.380 nan 0.000 0.558 67 Y N -0.282 120.033 120.300 0.025 0.000 2.556 67 Y HA -0.066 4.484 4.550 -0.000 0.000 0.290 67 Y C 0.700 176.611 175.900 0.018 0.000 1.149 67 Y CA 1.512 59.625 58.100 0.022 0.000 1.329 67 Y CB 0.117 38.590 38.460 0.021 0.000 0.975 67 Y HN 0.638 nan 8.280 nan 0.000 0.561 68 E N -1.039 119.107 120.200 -0.090 0.000 2.481 68 E HA 0.275 4.625 4.350 -0.000 0.000 0.198 68 E C 1.630 178.159 176.600 -0.118 0.000 1.027 68 E CA 0.642 56.941 56.400 -0.169 0.000 0.900 68 E CB 0.531 30.200 29.700 -0.052 0.000 0.993 68 E HN 0.457 nan 8.360 nan 0.000 0.482 69 G N -0.133 108.622 108.800 -0.075 0.000 2.697 69 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.200 69 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.200 69 G C 0.492 175.381 174.900 -0.019 0.000 1.106 69 G CA -0.079 44.991 45.100 -0.050 0.000 0.748 69 G HN 0.209 nan 8.290 nan 0.000 0.503 70 S N 3.036 118.730 115.700 -0.010 0.000 2.601 70 S HA 0.621 5.091 4.470 -0.000 0.000 0.271 70 S C -2.549 172.058 174.600 0.011 0.000 1.305 70 S CA -0.937 57.264 58.200 0.001 0.000 1.022 70 S CB 1.740 64.942 63.200 0.003 0.000 0.940 70 S HN 0.307 nan 8.310 nan 0.000 0.525 71 P HA 0.346 nan 4.420 nan 0.000 0.271 71 P C -0.620 176.692 177.300 0.019 0.000 1.218 71 P CA -0.340 62.771 63.100 0.018 0.000 0.780 71 P CB 0.294 32.006 31.700 0.019 0.000 0.901 72 I N -1.227 119.355 120.570 0.021 0.000 2.619 72 I HA 0.545 4.715 4.170 -0.000 0.000 0.292 72 I C -1.050 175.076 176.117 0.015 0.000 1.100 72 I CA -1.273 60.040 61.300 0.021 0.000 1.043 72 I CB 2.461 40.479 38.000 0.030 0.000 1.239 72 I HN 0.059 nan 8.210 nan 0.000 0.420 73 K N 4.641 125.049 120.400 0.013 0.000 2.144 73 K HA 0.730 5.050 4.320 -0.000 0.000 0.270 73 K C -1.055 175.552 176.600 0.011 0.000 1.005 73 K CA -0.552 55.739 56.287 0.006 0.000 0.932 73 K CB 2.024 34.528 32.500 0.006 0.000 1.021 73 K HN 0.472 nan 8.250 nan 0.000 0.462 74 V N 1.280 121.196 119.914 0.003 0.000 2.971 74 V HA 0.252 4.372 4.120 -0.000 0.000 0.309 74 V C -0.764 175.340 176.094 0.016 0.000 1.130 74 V CA -0.916 61.395 62.300 0.019 0.000 0.964 74 V CB 2.660 34.498 31.823 0.025 0.000 1.029 74 V HN 0.792 nan 8.190 nan 0.000 0.427 75 T N 4.563 119.141 114.554 0.038 0.000 2.771 75 T HA 0.458 4.808 4.350 -0.000 0.000 0.291 75 T C 0.957 175.696 174.700 0.066 0.000 0.954 75 T CA -0.117 62.007 62.100 0.039 0.000 1.045 75 T CB 0.873 69.765 68.868 0.039 0.000 0.917 75 T HN 0.456 nan 8.240 nan 0.000 0.484 76 L N 1.897 123.150 121.223 0.050 0.000 2.316 76 L HA 0.519 4.859 4.340 -0.000 0.000 0.207 76 L C 1.030 177.950 176.870 0.083 0.000 1.070 76 L CA 0.078 54.969 54.840 0.085 0.000 0.820 76 L CB 0.065 42.135 42.059 0.017 0.000 0.992 76 L HN 0.678 nan 8.230 nan 0.000 0.466 77 A N -0.941 121.911 122.820 0.053 0.000 2.590 77 A HA 0.569 4.889 4.320 -0.000 0.000 0.296 77 A C -0.867 176.743 177.584 0.043 0.000 1.050 77 A CA -0.396 51.669 52.037 0.047 0.000 0.697 77 A CB 1.010 20.035 19.000 0.043 0.000 1.277 77 A HN -0.110 nan 8.150 nan 0.000 0.411 78 T N 2.645 117.223 114.554 0.040 0.000 2.771 78 T HA 0.659 5.009 4.350 -0.000 0.000 0.281 78 T C -0.407 174.321 174.700 0.046 0.000 0.982 78 T CA -0.153 61.974 62.100 0.046 0.000 0.978 78 T CB 0.260 69.149 68.868 0.036 0.000 0.930 78 T HN 0.476 nan 8.240 nan 0.000 0.447 79 L N 2.800 124.064 121.223 0.068 0.000 2.370 79 L HA 0.710 5.050 4.340 -0.000 0.000 0.266 79 L C -0.281 176.636 176.870 0.079 0.000 1.002 79 L CA -1.090 53.781 54.840 0.051 0.000 0.818 79 L CB 2.345 44.408 42.059 0.007 0.000 1.325 79 L HN 0.451 nan 8.230 nan 0.000 0.418 80 K N 1.724 122.150 120.400 0.044 0.000 2.652 80 K HA 0.223 4.543 4.320 -0.000 0.000 0.249 80 K C 0.378 176.991 176.600 0.021 0.000 0.986 80 K CA -0.609 55.712 56.287 0.056 0.000 0.867 80 K CB 1.734 34.263 32.500 0.048 0.000 1.201 80 K HN 0.554 nan 8.250 nan 0.000 0.450 81 M N 2.380 121.986 119.600 0.010 0.000 2.190 81 M HA -0.241 4.239 4.480 -0.000 0.000 0.252 81 M C 1.306 177.606 176.300 0.000 0.000 1.076 81 M CA 2.801 58.095 55.300 -0.010 0.000 1.079 81 M CB -0.397 32.198 32.600 -0.007 0.000 1.303 81 M HN 0.575 nan 8.290 nan 0.000 0.412 82 S N -2.037 113.669 115.700 0.009 0.000 2.710 82 S HA 0.236 4.706 4.470 -0.000 0.000 0.224 82 S C 1.002 175.607 174.600 0.008 0.000 0.948 82 S CA 0.169 58.373 58.200 0.008 0.000 0.949 82 S CB -0.286 62.919 63.200 0.010 0.000 0.778 82 S HN 0.357 nan 8.310 nan 0.000 0.498 83 V N -0.582 119.337 119.914 0.009 0.000 3.415 83 V HA 0.389 4.509 4.120 -0.000 0.000 0.204 83 V C 0.131 176.229 176.094 0.006 0.000 1.365 83 V CA -0.081 62.224 62.300 0.009 0.000 1.310 83 V CB 0.197 32.028 31.823 0.013 0.000 1.231 83 V HN 0.443 nan 8.190 nan 0.000 0.538 84 Q N 0.074 119.878 119.800 0.006 0.000 2.709 84 Q HA 0.289 4.629 4.340 -0.000 0.000 0.232 84 Q C -2.461 173.536 176.000 -0.006 0.000 0.856 84 Q CA -1.229 54.575 55.803 0.002 0.000 0.788 84 Q CB 2.978 31.721 28.738 0.007 0.000 1.386 84 Q HN 0.252 nan 8.270 nan 0.000 0.453 85 P HA 0.019 nan 4.420 nan 0.000 0.221 85 P C -0.105 177.179 177.300 -0.026 0.000 1.155 85 P CA 0.643 63.725 63.100 -0.030 0.000 0.812 85 P CB 0.562 32.249 31.700 -0.022 0.000 0.801 86 T N -0.166 114.382 114.554 -0.009 0.000 2.886 86 T HA 0.497 4.847 4.350 -0.000 0.000 0.292 86 T C -1.054 173.649 174.700 0.005 0.000 1.012 86 T CA -0.418 61.682 62.100 -0.001 0.000 0.982 86 T CB 1.951 70.822 68.868 0.005 0.000 1.018 86 T HN -0.434 nan 8.240 nan 0.000 0.451 87 V N 2.340 122.261 119.914 0.011 0.000 2.638 87 V HA 0.642 4.762 4.120 -0.000 0.000 0.306 87 V C -0.279 175.829 176.094 0.022 0.000 1.052 87 V CA -0.762 61.548 62.300 0.016 0.000 0.885 87 V CB 2.153 33.989 31.823 0.022 0.000 0.999 87 V HN 0.863 nan 8.190 nan 0.000 0.424 88 S N 4.572 120.284 115.700 0.020 0.000 2.520 88 S HA 0.470 4.940 4.470 -0.000 0.000 0.324 88 S C 0.891 175.508 174.600 0.027 0.000 1.069 88 S CA -0.647 57.567 58.200 0.023 0.000 1.121 88 S CB 0.505 63.713 63.200 0.014 0.000 0.971 88 S HN 0.608 nan 8.310 nan 0.000 0.463 89 L N 4.137 125.391 121.223 0.051 0.000 2.275 89 L HA 0.177 4.517 4.340 -0.000 0.000 0.215 89 L C 1.649 178.540 176.870 0.034 0.000 1.119 89 L CA 0.422 55.307 54.840 0.074 0.000 0.790 89 L CB -1.014 41.157 42.059 0.186 0.000 0.919 89 L HN 0.913 nan 8.230 nan 0.000 0.443 90 G N 0.816 109.634 108.800 0.030 0.000 2.374 90 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.289 90 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.289 90 G C 0.795 175.705 174.900 0.016 0.000 1.004 90 G CA 0.312 45.419 45.100 0.013 0.000 1.292 90 G HN 0.805 nan 8.290 nan 0.000 0.502 91 G N -0.306 108.520 108.800 0.042 0.000 2.289 91 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.280 91 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.280 91 G C 0.263 175.225 174.900 0.103 0.000 1.089 91 G CA 0.275 45.406 45.100 0.051 0.000 0.939 91 G HN 1.784 nan 8.290 nan 0.000 0.499 92 F N 1.336 121.256 119.950 -0.050 0.000 2.439 92 F HA 0.326 4.852 4.527 -0.000 0.000 0.356 92 F C 0.824 176.583 175.800 -0.068 0.000 1.161 92 F CA -0.808 57.160 58.000 -0.053 0.000 1.151 92 F CB 0.330 39.295 39.000 -0.059 0.000 1.222 92 F HN 0.278 nan 8.300 nan 0.000 0.558 93 E N 7.094 127.499 120.200 0.341 0.000 2.259 93 E HA 0.343 4.693 4.350 -0.000 0.000 0.281 93 E C -0.594 176.079 176.600 0.122 0.000 1.037 93 E CA -0.319 56.173 56.400 0.153 0.000 0.854 93 E CB 1.959 31.725 29.700 0.110 0.000 1.051 93 E HN 0.573 nan 8.360 nan 0.000 0.409 94 I N 2.041 122.603 120.570 -0.013 0.000 2.498 94 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 94 I C -0.157 175.970 176.117 0.016 0.000 1.032 94 I CA -0.762 60.515 61.300 -0.039 0.000 1.073 94 I CB 2.218 40.113 38.000 -0.176 0.000 1.251 94 I HN 0.335 nan 8.210 nan 0.000 0.426 95 T N 7.447 122.031 114.554 0.051 0.000 2.743 95 T HA 0.167 4.517 4.350 -0.000 0.000 0.290 95 T C -2.046 172.704 174.700 0.083 0.000 0.908 95 T CA -0.853 61.295 62.100 0.081 0.000 1.092 95 T CB -0.222 68.694 68.868 0.080 0.000 0.882 95 T HN 0.388 nan 8.240 nan 0.000 0.531 96 P HA 0.166 nan 4.420 nan 0.000 0.271 96 P C -2.489 174.849 177.300 0.063 0.000 1.238 96 P CA -1.171 62.005 63.100 0.125 0.000 0.794 96 P CB -0.266 31.533 31.700 0.166 0.000 0.959 97 P HA 0.188 nan 4.420 nan 0.000 0.278 97 P C -0.878 176.477 177.300 0.091 0.000 1.238 97 P CA -0.102 63.027 63.100 0.047 0.000 0.794 97 P CB 1.158 32.860 31.700 0.003 0.000 0.955 98 V N 3.064 123.069 119.914 0.152 0.000 2.876 98 V HA 0.435 4.555 4.120 -0.000 0.000 0.312 98 V C -0.875 175.292 176.094 0.121 0.000 1.085 98 V CA -0.855 61.508 62.300 0.104 0.000 0.945 98 V CB 2.463 34.311 31.823 0.041 0.000 1.017 98 V HN 0.319 nan 8.190 nan 0.000 0.428 99 V N 6.435 126.378 119.914 0.048 0.000 2.483 99 V HA 0.589 4.709 4.120 -0.000 0.000 0.295 99 V C -0.322 175.770 176.094 -0.003 0.000 1.035 99 V CA -0.640 61.654 62.300 -0.010 0.000 0.896 99 V CB 1.418 33.205 31.823 -0.060 0.000 0.986 99 V HN 0.708 nan 8.190 nan 0.000 0.447 100 L N 5.952 127.198 121.223 0.038 0.000 2.342 100 L HA 0.713 5.053 4.340 -0.000 0.000 0.276 100 L C 0.087 176.981 176.870 0.040 0.000 0.997 100 L CA -0.478 54.388 54.840 0.042 0.000 0.838 100 L CB 1.516 43.630 42.059 0.091 0.000 1.224 100 L HN 0.884 nan 8.230 nan 0.000 0.416 101 R N 2.577 123.083 120.500 0.009 0.000 2.987 101 R HA 0.782 5.122 4.340 -0.000 0.000 0.248 101 R C -1.702 174.608 176.300 0.016 0.000 1.264 101 R CA -0.997 55.111 56.100 0.012 0.000 1.026 101 R CB 1.563 31.859 30.300 -0.006 0.000 1.286 101 R HN 0.243 nan 8.270 nan 0.000 0.483 102 L N 1.699 122.934 121.223 0.020 0.000 2.298 102 L HA 0.365 4.705 4.340 -0.000 0.000 0.284 102 L C 1.034 177.909 176.870 0.008 0.000 1.013 102 L CA -0.154 54.702 54.840 0.025 0.000 0.824 102 L CB 1.608 43.690 42.059 0.038 0.000 1.221 102 L HN 0.871 nan 8.230 nan 0.000 0.418 103 K N 2.478 122.882 120.400 0.006 0.000 2.062 103 K HA 0.038 4.358 4.320 -0.000 0.000 0.205 103 K C -0.118 176.470 176.600 -0.019 0.000 1.051 103 K CA 1.161 57.446 56.287 -0.004 0.000 0.941 103 K CB 0.215 32.716 32.500 0.001 0.000 0.719 103 K HN 0.757 nan 8.250 nan 0.000 0.440 104 C N -1.942 117.338 119.300 -0.034 0.000 2.989 104 C HA 0.835 5.295 4.460 -0.000 0.000 0.397 104 C C -0.447 174.435 174.990 -0.180 0.000 1.022 104 C CA -0.477 58.492 59.018 -0.081 0.000 1.232 104 C CB 0.932 28.628 27.740 -0.073 0.000 1.638 104 C HN 0.481 nan 8.230 nan 0.000 0.534 105 G N 2.499 111.152 108.800 -0.244 0.000 2.322 105 G HA2 0.497 4.457 3.960 -0.000 0.000 0.289 105 G HA3 0.497 4.457 3.960 -0.000 0.000 0.289 105 G C 0.144 174.917 174.900 -0.212 0.000 1.687 105 G CA 0.321 45.081 45.100 -0.567 0.000 0.944 105 G HN 1.962 nan 8.290 nan 0.000 0.718 106 S N 0.584 116.198 115.700 -0.144 0.000 2.356 106 S HA 0.423 4.893 4.470 -0.000 0.000 0.223 106 S C 1.882 176.554 174.600 0.119 0.000 1.032 106 S CA 1.653 59.868 58.200 0.024 0.000 1.005 106 S CB -0.444 62.779 63.200 0.039 0.000 0.867 106 S HN 2.871 nan 8.310 nan 0.000 0.449 107 G N 1.457 110.452 108.800 0.325 0.000 2.582 107 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.222 107 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.222 107 G C -3.233 171.677 174.900 0.017 0.000 1.311 107 G CA -0.532 44.648 45.100 0.133 0.000 0.915 107 G HN 0.533 nan 8.290 nan 0.000 0.528 108 P HA 0.505 nan 4.420 nan 0.000 0.274 108 P C -0.464 176.658 177.300 -0.297 0.000 1.231 108 P CA -0.174 62.826 63.100 -0.166 0.000 0.790 108 P CB 1.532 33.108 31.700 -0.206 0.000 0.951 109 V N 3.472 123.233 119.914 -0.254 0.000 2.409 109 V HA 0.215 4.335 4.120 -0.000 0.000 0.290 109 V C 0.306 176.284 176.094 -0.193 0.000 1.017 109 V CA -0.662 61.491 62.300 -0.245 0.000 0.841 109 V CB 0.593 32.358 31.823 -0.095 0.000 1.003 109 V HN 0.586 nan 8.190 nan 0.000 0.426 110 H N 4.677 123.716 119.070 -0.052 0.000 2.551 110 H HA 0.617 5.173 4.556 0.000 0.000 0.358 110 H C -0.362 174.945 175.328 -0.035 0.000 1.151 110 H CA -0.220 55.797 56.048 -0.052 0.000 1.374 110 H CB 1.815 31.547 29.762 -0.050 0.000 1.473 110 H HN 0.457 nan 8.280 nan 0.000 0.574 111 I N 1.234 121.871 120.570 0.112 0.000 2.686 111 I HA 0.197 4.367 4.170 -0.000 0.000 0.295 111 I C -0.365 175.835 176.117 0.139 0.000 1.114 111 I CA -0.646 60.719 61.300 0.108 0.000 1.038 111 I CB 2.184 40.261 38.000 0.128 0.000 1.238 111 I HN 0.554 nan 8.210 nan 0.000 0.420 112 S N 3.297 119.087 115.700 0.149 0.000 2.549 112 S HA 0.995 5.465 4.470 -0.000 0.000 0.280 112 S C -0.602 174.102 174.600 0.173 0.000 1.109 112 S CA -0.324 57.978 58.200 0.170 0.000 0.905 112 S CB 2.708 65.945 63.200 0.062 0.000 1.081 112 S HN 1.064 nan 8.310 nan 0.000 0.477 113 G N 1.112 110.044 108.800 0.221 0.000 2.474 113 G HA2 0.551 4.511 3.960 -0.000 0.000 0.234 113 G HA3 0.551 4.511 3.960 -0.000 0.000 0.234 113 G C -2.148 172.834 174.900 0.137 0.000 1.204 113 G CA -0.696 44.462 45.100 0.096 0.000 0.939 113 G HN 0.791 nan 8.290 nan 0.000 0.491 114 Q N -0.944 118.904 119.800 0.079 0.000 2.484 114 Q HA 0.540 4.880 4.340 -0.000 0.000 0.285 114 Q C -1.564 174.546 176.000 0.183 0.000 1.097 114 Q CA -0.964 54.932 55.803 0.154 0.000 0.802 114 Q CB 2.758 31.563 28.738 0.111 0.000 1.444 114 Q HN 0.559 nan 8.270 nan 0.000 0.429 115 H N 1.650 120.846 119.070 0.211 0.000 2.685 115 H HA 0.389 4.945 4.556 0.000 0.000 0.307 115 H C -1.578 173.949 175.328 0.332 0.000 1.017 115 H CA -0.612 55.616 56.048 0.301 0.000 1.237 115 H CB 0.148 30.181 29.762 0.450 0.000 1.409 115 H HN 0.467 nan 8.280 nan 0.000 0.488 116 L N 5.924 127.466 121.223 0.532 0.000 2.275 116 L HA 0.376 4.716 4.340 -0.000 0.000 0.288 116 L C -0.121 176.952 176.870 0.339 0.000 1.046 116 L CA -0.922 54.117 54.840 0.331 0.000 0.805 116 L CB 1.431 43.604 42.059 0.191 0.000 1.193 116 L HN 0.247 nan 8.230 nan 0.000 0.426 117 V N 2.453 122.481 119.914 0.190 0.000 2.769 117 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 117 V C 0.802 176.846 176.094 -0.084 0.000 1.058 117 V CA -0.643 61.635 62.300 -0.037 0.000 0.952 117 V CB 1.670 33.473 31.823 -0.034 0.000 1.019 117 V HN 1.037 nan 8.190 nan 0.000 0.445 118 A N 0.000 122.686 122.820 -0.223 0.000 2.254 118 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 118 A CA 0.000 51.967 52.037 -0.118 0.000 0.836 118 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486