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_C 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 0.000 175.767 176.000 -0.389 0.000 1.003 15 Q CA 0.000 55.664 55.803 -0.231 0.000 1.022 15 Q CB 0.000 28.636 28.738 -0.170 0.000 1.108 16 N N 0.036 118.445 118.700 -0.486 0.000 2.225 16 N HA 0.743 5.483 4.740 -0.000 0.000 0.298 16 N C -1.206 173.935 175.510 -0.614 0.000 1.076 16 N CA -0.525 52.239 53.050 -0.477 0.000 0.792 16 N CB 1.717 40.108 38.487 -0.159 0.000 1.498 16 N HN 0.107 nan 8.380 nan 0.000 0.474 17 Y N 0.576 120.919 120.300 0.072 0.000 2.409 17 Y HA 0.350 4.900 4.550 -0.000 0.000 0.343 17 Y C 0.194 176.181 175.900 0.145 0.000 0.973 17 Y CA -1.376 56.768 58.100 0.073 0.000 1.064 17 Y CB 1.697 40.170 38.460 0.022 0.000 1.207 17 Y HN 0.346 nan 8.280 nan 0.000 0.452 18 L N 4.254 125.627 121.223 0.250 0.000 2.540 18 L HA 0.020 4.360 4.340 -0.000 0.000 0.276 18 L C -0.868 176.144 176.870 0.237 0.000 1.212 18 L CA 0.476 55.423 54.840 0.179 0.000 0.893 18 L CB 0.166 42.283 42.059 0.095 0.000 1.138 18 L HN 0.665 nan 8.230 nan 0.000 0.491 19 F N 4.236 124.227 119.950 0.068 0.000 2.561 19 F HA 0.812 5.339 4.527 -0.000 0.000 0.321 19 F C 0.042 175.811 175.800 -0.052 0.000 1.065 19 F CA -0.211 57.808 58.000 0.031 0.000 0.934 19 F CB 2.027 41.004 39.000 -0.038 0.000 1.215 19 F HN 0.422 nan 8.300 nan 0.000 0.471 20 G N 1.071 108.768 108.800 -1.838 0.000 2.547 20 G HA2 0.574 4.534 3.960 -0.000 0.000 0.291 20 G HA3 0.574 4.534 3.960 -0.000 0.000 0.291 20 G C -2.030 172.084 174.900 -1.311 0.000 1.471 20 G CA -0.296 44.032 45.100 -1.286 0.000 0.798 20 G HN 1.626 nan 8.290 nan 0.000 0.504 21 C N -0.720 118.138 119.300 -0.736 0.000 3.289 21 C HA 0.815 5.275 4.460 -0.000 0.000 0.354 21 C C -1.085 173.798 174.990 -0.177 0.000 1.201 21 C CA -0.907 57.807 59.018 -0.506 0.000 1.199 21 C CB 1.179 28.404 27.740 -0.860 0.000 1.511 21 C HN 1.106 nan 8.230 nan 0.000 0.506 22 E N 1.242 121.421 120.200 -0.036 0.000 2.202 22 E HA 0.785 5.135 4.350 -0.000 0.000 0.272 22 E C -1.277 175.342 176.600 0.032 0.000 0.951 22 E CA -0.611 55.835 56.400 0.076 0.000 0.813 22 E CB 1.433 31.218 29.700 0.141 0.000 1.151 22 E HN 0.718 nan 8.360 nan 0.000 0.398 23 L N 3.384 124.602 121.223 -0.009 0.000 2.381 23 L HA 0.601 4.941 4.340 -0.000 0.000 0.268 23 L C -0.473 176.397 176.870 0.002 0.000 0.997 23 L CA -0.811 54.036 54.840 0.012 0.000 0.818 23 L CB 1.869 43.936 42.059 0.013 0.000 1.310 23 L HN 0.453 nan 8.230 nan 0.000 0.416 24 K N 0.810 121.228 120.400 0.030 0.000 2.551 24 K HA 0.447 4.767 4.320 -0.000 0.000 0.269 24 K C 0.275 176.898 176.600 0.038 0.000 0.949 24 K CA -0.633 55.674 56.287 0.033 0.000 0.849 24 K CB 2.200 34.717 32.500 0.029 0.000 1.411 24 K HN 0.571 nan 8.250 nan 0.000 0.432 25 A N 1.348 124.188 122.820 0.034 0.000 1.997 25 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 25 A C 1.241 178.841 177.584 0.028 0.000 1.172 25 A CA 2.283 54.335 52.037 0.024 0.000 0.645 25 A CB -0.576 18.431 19.000 0.012 0.000 0.813 25 A HN 0.789 nan 8.150 nan 0.000 0.454 26 D N 0.346 120.765 120.400 0.031 0.000 2.095 26 D HA -0.078 4.562 4.640 -0.000 0.000 0.192 26 D C 1.078 177.406 176.300 0.045 0.000 0.990 26 D CA 1.752 55.772 54.000 0.035 0.000 0.836 26 D CB -0.254 40.567 40.800 0.035 0.000 0.979 26 D HN 0.768 nan 8.370 nan 0.000 0.447 27 K N 0.739 121.172 120.400 0.055 0.000 2.095 27 K HA 0.375 4.694 4.320 -0.000 0.000 0.252 27 K C -0.294 176.354 176.600 0.079 0.000 0.977 27 K CA -0.757 55.574 56.287 0.074 0.000 0.900 27 K CB 1.727 34.280 32.500 0.088 0.000 1.060 27 K HN -0.158 nan 8.250 nan 0.000 0.449 28 D N -0.551 119.905 120.400 0.092 0.000 2.538 28 D HA 0.324 4.964 4.640 -0.000 0.000 0.262 28 D C -1.141 175.241 176.300 0.137 0.000 1.186 28 D CA -0.160 53.873 54.000 0.055 0.000 1.090 28 D CB 0.424 41.193 40.800 -0.052 0.000 1.187 28 D HN 0.499 nan 8.370 nan 0.000 0.614 29 Y N -0.265 119.968 120.300 -0.112 0.000 2.424 29 Y HA 0.210 4.760 4.550 -0.000 0.000 0.323 29 Y C -1.556 174.237 175.900 -0.179 0.000 1.174 29 Y CA -0.514 57.580 58.100 -0.011 0.000 1.060 29 Y CB 1.187 39.696 38.460 0.081 0.000 1.314 29 Y HN 0.260 nan 8.280 nan 0.000 0.439 30 H N 7.012 125.756 119.070 -0.543 0.000 2.792 30 H HA 0.247 4.803 4.556 -0.000 0.000 0.298 30 H C -1.448 173.674 175.328 -0.343 0.000 1.042 30 H CA -0.542 55.332 56.048 -0.290 0.000 1.300 30 H CB 1.108 30.748 29.762 -0.202 0.000 1.431 30 H HN 0.592 nan 8.280 nan 0.000 0.496 31 F N 6.638 126.496 119.950 -0.153 0.000 2.377 31 F HA 0.201 4.727 4.527 -0.000 0.000 0.360 31 F C -0.027 175.712 175.800 -0.102 0.000 1.147 31 F CA -0.662 57.292 58.000 -0.077 0.000 1.170 31 F CB 0.032 39.011 39.000 -0.036 0.000 1.339 31 F HN 0.322 nan 8.300 nan 0.000 0.552 32 K N 4.648 124.757 120.400 -0.484 0.000 2.443 32 K HA 0.859 5.179 4.320 -0.000 0.000 0.251 32 K C -2.063 174.200 176.600 -0.563 0.000 0.972 32 K CA -0.945 55.077 56.287 -0.442 0.000 0.833 32 K CB 2.366 34.737 32.500 -0.215 0.000 1.317 32 K HN 0.297 nan 8.250 nan 0.000 0.441 33 V N 1.531 121.154 119.914 -0.486 0.000 2.950 33 V HA 0.169 4.289 4.120 -0.000 0.000 0.295 33 V C -1.101 174.807 176.094 -0.310 0.000 1.297 33 V CA -0.831 61.190 62.300 -0.466 0.000 0.962 33 V CB 2.018 33.360 31.823 -0.801 0.000 1.081 33 V HN 1.071 nan 8.190 nan 0.000 0.432 40 H N 1.319 120.446 119.070 0.095 0.000 2.948 40 H HA 0.249 4.805 4.556 -0.000 0.000 0.351 40 H C -0.319 175.081 175.328 0.119 0.000 1.079 40 H CA 1.124 57.260 56.048 0.148 0.000 1.407 40 H CB 0.905 30.747 29.762 0.134 0.000 1.373 40 H HN 0.129 nan 8.280 nan 0.000 0.605 41 Q N 1.652 121.622 119.800 0.284 0.000 2.309 41 Q HA 0.280 4.620 4.340 -0.000 0.000 0.273 41 Q C -1.836 174.212 176.000 0.080 0.000 1.040 41 Q CA -0.811 55.084 55.803 0.155 0.000 0.834 41 Q CB 1.784 30.578 28.738 0.093 0.000 1.345 41 Q HN 0.388 nan 8.270 nan 0.000 0.414 42 L N 2.266 123.459 121.223 -0.050 0.000 2.280 42 L HA 0.685 5.025 4.340 -0.000 0.000 0.287 42 L C -1.076 175.636 176.870 -0.264 0.000 1.023 42 L CA 0.255 54.872 54.840 -0.371 0.000 0.819 42 L CB 1.541 43.166 42.059 -0.723 0.000 1.212 42 L HN 0.571 nan 8.230 nan 0.000 0.420 43 S N 6.223 121.805 115.700 -0.197 0.000 2.528 43 S HA 0.550 5.020 4.470 -0.000 0.000 0.303 43 S C -0.320 174.238 174.600 -0.070 0.000 1.123 43 S CA -0.639 57.511 58.200 -0.085 0.000 1.138 43 S CB -0.203 62.990 63.200 -0.012 0.000 0.984 43 S HN 0.603 nan 8.310 nan 0.000 0.474 44 L N 5.204 126.381 121.223 -0.077 0.000 2.426 44 L HA 0.447 4.787 4.340 -0.000 0.000 0.271 44 L C 1.541 178.442 176.870 0.053 0.000 1.169 44 L CA -0.515 54.313 54.840 -0.020 0.000 0.836 44 L CB 0.496 42.519 42.059 -0.059 0.000 1.112 44 L HN 0.573 nan 8.230 nan 0.000 0.465 45 R N 0.885 121.417 120.500 0.055 0.000 1.850 45 R HA 0.270 4.610 4.340 -0.000 0.000 0.152 45 R C 0.121 176.449 176.300 0.046 0.000 2.001 45 R CA 0.577 56.707 56.100 0.051 0.000 1.578 45 R CB -0.149 30.174 30.300 0.039 0.000 1.261 45 R HN 0.730 nan 8.270 nan 0.000 0.478 46 T N -0.193 114.381 114.554 0.033 0.000 2.855 46 T HA 0.619 4.969 4.350 -0.000 0.000 0.281 46 T C -0.126 174.590 174.700 0.027 0.000 1.007 46 T CA -0.681 61.435 62.100 0.027 0.000 1.009 46 T CB 2.056 70.934 68.868 0.016 0.000 0.983 46 T HN -0.089 nan 8.240 nan 0.000 0.455 47 V N 3.305 123.234 119.914 0.025 0.000 2.357 47 V HA 0.673 4.793 4.120 -0.000 0.000 0.284 47 V C -0.188 175.907 176.094 0.001 0.000 1.018 47 V CA -0.680 61.629 62.300 0.016 0.000 0.841 47 V CB 1.013 32.849 31.823 0.021 0.000 0.991 47 V HN 1.201 nan 8.190 nan 0.000 0.437 48 S N 4.908 120.605 115.700 -0.006 0.000 2.540 48 S HA 0.741 5.211 4.470 -0.000 0.000 0.275 48 S C -0.838 173.704 174.600 -0.097 0.000 1.123 48 S CA -0.891 57.295 58.200 -0.023 0.000 0.907 48 S CB 1.648 64.865 63.200 0.027 0.000 1.081 48 S HN 0.441 nan 8.310 nan 0.000 0.476 49 L N 2.190 123.329 121.223 -0.140 0.000 2.426 49 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 49 L C 1.244 178.009 176.870 -0.175 0.000 1.169 49 L CA -0.321 54.373 54.840 -0.243 0.000 0.836 49 L CB 0.228 42.136 42.059 -0.251 0.000 1.112 49 L HN 0.973 nan 8.230 nan 0.000 0.465 50 G N 0.920 109.558 108.800 -0.271 0.000 2.599 50 G HA2 0.367 4.326 3.960 -0.000 0.000 0.264 50 G HA3 0.367 4.326 3.960 -0.000 0.000 0.264 50 G C 0.836 175.712 174.900 -0.041 0.000 1.200 50 G CA 0.036 45.058 45.100 -0.130 0.000 0.896 50 G HN 0.850 nan 8.290 nan 0.000 0.536 51 A N -0.288 122.546 122.820 0.023 0.000 2.125 51 A HA 0.148 4.468 4.320 -0.000 0.000 0.219 51 A C 2.191 179.775 177.584 0.000 0.000 1.156 51 A CA 1.891 53.935 52.037 0.011 0.000 0.671 51 A CB -0.237 18.777 19.000 0.024 0.000 0.794 51 A HN 1.025 nan 8.150 nan 0.000 0.459 52 G N -1.359 107.437 108.800 -0.006 0.000 3.126 52 G HA2 0.430 4.390 3.960 -0.000 0.000 0.224 52 G HA3 0.430 4.390 3.960 -0.000 0.000 0.224 52 G C 0.601 175.498 174.900 -0.005 0.000 1.142 52 G CA 0.545 45.644 45.100 -0.002 0.000 0.759 52 G HN 0.709 nan 8.290 nan 0.000 0.550 53 A N 0.541 123.341 122.820 -0.033 0.000 2.462 53 A HA 0.547 4.867 4.320 -0.000 0.000 0.243 53 A C 0.419 178.028 177.584 0.042 0.000 1.076 53 A CA -0.005 52.024 52.037 -0.013 0.000 0.773 53 A CB 0.495 19.393 19.000 -0.169 0.000 1.010 53 A HN 0.299 nan 8.150 nan 0.000 0.493 54 K N 0.115 120.585 120.400 0.116 0.000 2.102 54 K HA 0.161 4.481 4.320 -0.000 0.000 0.244 54 K C -0.067 176.607 176.600 0.123 0.000 1.021 54 K CA -0.225 56.117 56.287 0.091 0.000 0.913 54 K CB 0.588 33.129 32.500 0.068 0.000 1.062 54 K HN 0.706 nan 8.250 nan 0.000 0.485 55 D N 1.593 122.036 120.400 0.072 0.000 2.395 55 D HA -0.026 4.614 4.640 -0.000 0.000 0.250 55 D C -0.684 175.658 176.300 0.071 0.000 1.203 55 D CA 0.127 54.169 54.000 0.070 0.000 0.872 55 D CB -0.080 40.743 40.800 0.038 0.000 0.941 55 D HN 0.346 nan 8.370 nan 0.000 0.504 56 E N -0.742 119.504 120.200 0.076 0.000 2.342 56 E HA 0.282 4.632 4.350 -0.000 0.000 0.257 56 E C -0.221 176.385 176.600 0.011 0.000 1.150 56 E CA -1.013 55.383 56.400 -0.007 0.000 0.926 56 E CB 1.032 30.670 29.700 -0.103 0.000 1.074 56 E HN 0.047 nan 8.360 nan 0.000 0.449 57 L N 1.780 122.973 121.223 -0.050 0.000 2.416 57 L HA 0.093 4.433 4.340 -0.000 0.000 0.272 57 L C -0.700 176.095 176.870 -0.126 0.000 1.161 57 L CA 0.418 55.248 54.840 -0.017 0.000 0.845 57 L CB 0.201 42.246 42.059 -0.023 0.000 1.119 57 L HN 0.478 nan 8.230 nan 0.000 0.464 58 H N 6.456 125.522 119.070 -0.007 0.000 2.646 58 H HA 0.407 4.963 4.556 -0.000 0.000 0.328 58 H C -0.912 174.414 175.328 -0.004 0.000 0.998 58 H CA -0.480 55.562 56.048 -0.009 0.000 1.225 58 H CB 1.541 31.293 29.762 -0.018 0.000 1.457 58 H HN 0.485 nan 8.280 nan 0.000 0.505 59 I N 4.133 124.745 120.570 0.070 0.000 2.354 59 I HA 0.124 4.294 4.170 -0.000 0.000 0.286 59 I C -0.088 176.062 176.117 0.054 0.000 1.007 59 I CA -0.611 60.721 61.300 0.053 0.000 1.167 59 I CB 1.529 39.544 38.000 0.025 0.000 1.320 59 I HN 0.183 nan 8.210 nan 0.000 0.458 60 V N 6.621 126.569 119.914 0.057 0.000 2.439 60 V HA 0.382 4.502 4.120 -0.000 0.000 0.282 60 V C 0.116 176.234 176.094 0.039 0.000 1.039 60 V CA -0.503 61.825 62.300 0.047 0.000 0.913 60 V CB 1.382 33.230 31.823 0.043 0.000 0.983 60 V HN 0.815 nan 8.190 nan 0.000 0.460 61 E N 4.237 124.455 120.200 0.029 0.000 2.299 61 E HA 0.862 5.212 4.350 -0.000 0.000 0.265 61 E C -0.972 175.633 176.600 0.008 0.000 0.911 61 E CA -1.025 55.390 56.400 0.025 0.000 0.789 61 E CB 2.426 32.140 29.700 0.023 0.000 1.246 61 E HN 0.704 nan 8.360 nan 0.000 0.427 62 A N 1.895 124.714 122.820 -0.002 0.000 2.374 62 A HA 0.525 4.845 4.320 -0.000 0.000 0.317 62 A C -1.057 176.515 177.584 -0.020 0.000 1.094 62 A CA -0.688 51.329 52.037 -0.034 0.000 0.765 62 A CB 1.711 20.652 19.000 -0.097 0.000 1.268 62 A HN 0.720 nan 8.150 nan 0.000 0.438 63 E N 0.540 120.727 120.200 -0.022 0.000 2.216 63 E HA 0.627 4.977 4.350 -0.000 0.000 0.260 63 E C -0.798 175.801 176.600 -0.002 0.000 0.880 63 E CA -0.376 56.022 56.400 -0.003 0.000 0.765 63 E CB 1.567 31.270 29.700 0.005 0.000 1.174 63 E HN 1.072 nan 8.360 nan 0.000 0.417 64 A N 3.897 126.719 122.820 0.003 0.000 2.599 64 A HA 0.533 4.853 4.320 -0.000 0.000 0.290 64 A C -0.971 176.627 177.584 0.022 0.000 1.101 64 A CA -0.814 51.228 52.037 0.008 0.000 0.674 64 A CB 1.143 20.136 19.000 -0.011 0.000 1.277 64 A HN 0.656 nan 8.150 nan 0.000 0.419 65 M N 1.808 121.424 119.600 0.028 0.000 2.245 65 M HA 0.183 4.663 4.480 -0.000 0.000 0.330 65 M C 0.715 177.050 176.300 0.058 0.000 1.098 65 M CA -0.043 55.279 55.300 0.038 0.000 1.172 65 M CB 0.403 33.024 32.600 0.034 0.000 1.467 65 M HN 0.914 nan 8.290 nan 0.000 0.454 66 N N 0.610 119.350 118.700 0.068 0.000 2.643 66 N HA 0.100 4.840 4.740 -0.000 0.000 0.305 66 N C 0.282 175.885 175.510 0.155 0.000 1.283 66 N CA -0.442 52.670 53.050 0.104 0.000 0.946 66 N CB -0.168 38.375 38.487 0.094 0.000 1.149 66 N HN 0.598 nan 8.380 nan 0.000 0.600 67 Y N 0.382 120.697 120.300 0.024 0.000 2.070 67 Y HA -0.091 4.459 4.550 -0.000 0.000 0.279 67 Y C 1.481 177.391 175.900 0.017 0.000 1.134 67 Y CA 2.044 60.156 58.100 0.021 0.000 1.113 67 Y CB -0.864 37.608 38.460 0.020 0.000 0.981 67 Y HN 0.654 nan 8.280 nan 0.000 0.487 68 E N 0.055 120.198 120.200 -0.094 0.000 2.394 68 E HA -0.044 4.306 4.350 -0.000 0.000 0.202 68 E C 1.886 178.413 176.600 -0.120 0.000 1.029 68 E CA 1.417 57.698 56.400 -0.199 0.000 0.855 68 E CB -0.797 28.854 29.700 -0.081 0.000 0.770 68 E HN 0.728 nan 8.360 nan 0.000 0.527 69 G N -0.622 108.151 108.800 -0.044 0.000 2.258 69 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.233 69 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.233 69 G C 0.460 175.359 174.900 -0.003 0.000 1.006 69 G CA 0.170 45.258 45.100 -0.019 0.000 0.620 69 G HN 0.328 nan 8.290 nan 0.000 0.511 70 S N 3.701 119.399 115.700 -0.003 0.000 2.565 70 S HA 0.570 5.040 4.470 -0.000 0.000 0.276 70 S C -1.819 172.791 174.600 0.017 0.000 1.326 70 S CA -0.728 57.474 58.200 0.004 0.000 1.045 70 S CB 1.868 65.069 63.200 0.002 0.000 0.918 70 S HN 0.507 nan 8.310 nan 0.000 0.505 71 P HA 0.292 nan 4.420 nan 0.000 0.269 71 P C -0.599 176.716 177.300 0.026 0.000 1.215 71 P CA -0.290 62.823 63.100 0.023 0.000 0.780 71 P CB 0.276 31.988 31.700 0.020 0.000 0.898 72 I N -2.284 118.304 120.570 0.030 0.000 2.802 72 I HA 0.543 4.713 4.170 -0.000 0.000 0.298 72 I C -0.768 175.367 176.117 0.030 0.000 1.176 72 I CA -1.490 59.829 61.300 0.032 0.000 1.025 72 I CB 2.771 40.796 38.000 0.042 0.000 1.243 72 I HN 0.041 nan 8.210 nan 0.000 0.424 73 K N 3.598 124.015 120.400 0.029 0.000 2.234 73 K HA 0.701 5.021 4.320 -0.000 0.000 0.277 73 K C -1.108 175.514 176.600 0.037 0.000 1.038 73 K CA -0.664 55.639 56.287 0.027 0.000 0.888 73 K CB 2.316 34.830 32.500 0.023 0.000 1.091 73 K HN 0.414 nan 8.250 nan 0.000 0.467 74 V N 2.207 122.146 119.914 0.042 0.000 2.769 74 V HA 0.266 4.386 4.120 -0.000 0.000 0.312 74 V C -0.405 175.727 176.094 0.064 0.000 1.061 74 V CA -0.714 61.624 62.300 0.064 0.000 0.931 74 V CB 2.480 34.362 31.823 0.098 0.000 1.010 74 V HN 0.744 nan 8.190 nan 0.000 0.433 75 T N 5.769 120.365 114.554 0.069 0.000 2.727 75 T HA 0.354 4.703 4.350 -0.000 0.000 0.298 75 T C 1.141 175.896 174.700 0.091 0.000 0.942 75 T CA -0.108 62.030 62.100 0.064 0.000 0.997 75 T CB 0.587 69.484 68.868 0.048 0.000 0.917 75 T HN 0.431 nan 8.240 nan 0.000 0.487 76 L N 2.082 123.362 121.223 0.096 0.000 2.131 76 L HA 0.340 4.680 4.340 -0.000 0.000 0.206 76 L C 1.176 178.103 176.870 0.094 0.000 1.087 76 L CA 0.395 55.314 54.840 0.131 0.000 0.767 76 L CB -0.052 42.071 42.059 0.107 0.000 0.917 76 L HN 0.671 nan 8.230 nan 0.000 0.441 77 A N -1.311 121.549 122.820 0.067 0.000 2.583 77 A HA 0.540 4.860 4.320 -0.000 0.000 0.298 77 A C -0.792 176.822 177.584 0.049 0.000 1.055 77 A CA -0.490 51.578 52.037 0.052 0.000 0.714 77 A CB 0.913 19.942 19.000 0.049 0.000 1.277 77 A HN -0.102 nan 8.150 nan 0.000 0.406 78 T N 2.447 117.027 114.554 0.043 0.000 2.771 78 T HA 0.665 5.015 4.350 -0.000 0.000 0.281 78 T C -0.340 174.390 174.700 0.050 0.000 0.982 78 T CA -0.068 62.060 62.100 0.047 0.000 0.978 78 T CB 0.257 69.145 68.868 0.034 0.000 0.930 78 T HN 0.492 nan 8.240 nan 0.000 0.447 79 L N 2.474 123.743 121.223 0.076 0.000 2.350 79 L HA 0.737 5.076 4.340 -0.000 0.000 0.260 79 L C -0.308 176.619 176.870 0.096 0.000 1.015 79 L CA -1.089 53.788 54.840 0.062 0.000 0.821 79 L CB 2.350 44.423 42.059 0.024 0.000 1.370 79 L HN 0.415 nan 8.230 nan 0.000 0.416 80 K N 1.158 121.594 120.400 0.060 0.000 2.651 80 K HA 0.197 4.517 4.320 -0.000 0.000 0.259 80 K C 0.205 176.825 176.600 0.032 0.000 1.017 80 K CA -0.589 55.743 56.287 0.074 0.000 0.897 80 K CB 1.794 34.327 32.500 0.055 0.000 1.262 80 K HN 0.556 nan 8.250 nan 0.000 0.460 81 M N 2.595 122.210 119.600 0.025 0.000 2.124 81 M HA -0.225 4.255 4.480 -0.000 0.000 0.253 81 M C 1.517 177.820 176.300 0.004 0.000 1.077 81 M CA 2.889 58.187 55.300 -0.003 0.000 1.085 81 M CB -0.315 32.285 32.600 -0.000 0.000 1.320 81 M HN 0.584 nan 8.290 nan 0.000 0.404 82 S N -2.093 113.615 115.700 0.014 0.000 2.603 82 S HA 0.104 4.574 4.470 -0.000 0.000 0.220 82 S C 1.213 175.819 174.600 0.009 0.000 0.967 82 S CA 0.525 58.731 58.200 0.010 0.000 0.920 82 S CB -0.158 63.049 63.200 0.012 0.000 0.773 82 S HN 0.363 nan 8.310 nan 0.000 0.529 83 V N -0.237 119.683 119.914 0.011 0.000 3.350 83 V HA 0.410 4.530 4.120 -0.000 0.000 0.246 83 V C 0.352 176.450 176.094 0.007 0.000 1.363 83 V CA 0.124 62.430 62.300 0.009 0.000 1.162 83 V CB 0.279 32.110 31.823 0.013 0.000 0.947 83 V HN 0.535 nan 8.190 nan 0.000 0.454 84 Q N -0.060 119.745 119.800 0.008 0.000 3.402 84 Q HA 0.255 4.595 4.340 -0.000 0.000 0.196 84 Q C -2.577 173.422 176.000 -0.003 0.000 0.825 84 Q CA -0.923 54.883 55.803 0.004 0.000 0.814 84 Q CB 2.419 31.162 28.738 0.008 0.000 1.454 84 Q HN 0.162 nan 8.270 nan 0.000 0.460 85 P HA -0.044 nan 4.420 nan 0.000 0.216 85 P C -0.243 177.041 177.300 -0.027 0.000 1.153 85 P CA 1.071 64.156 63.100 -0.026 0.000 0.844 85 P CB 0.434 32.123 31.700 -0.020 0.000 0.787 86 T N -0.751 113.796 114.554 -0.011 0.000 2.887 86 T HA 0.534 4.884 4.350 -0.000 0.000 0.288 86 T C -0.782 173.919 174.700 0.002 0.000 1.021 86 T CA -0.548 61.549 62.100 -0.005 0.000 1.000 86 T CB 2.057 70.924 68.868 -0.001 0.000 1.034 86 T HN -0.420 nan 8.240 nan 0.000 0.467 87 V N 1.759 121.677 119.914 0.008 0.000 2.623 87 V HA 0.581 4.701 4.120 -0.000 0.000 0.304 87 V C -0.345 175.761 176.094 0.021 0.000 1.054 87 V CA -0.771 61.538 62.300 0.015 0.000 0.882 87 V CB 2.099 33.934 31.823 0.021 0.000 1.002 87 V HN 0.928 nan 8.190 nan 0.000 0.424 88 S N 4.522 120.233 115.700 0.018 0.000 2.420 88 S HA 0.502 4.972 4.470 -0.000 0.000 0.313 88 S C 0.809 175.426 174.600 0.029 0.000 1.079 88 S CA -0.593 57.621 58.200 0.023 0.000 1.104 88 S CB 0.626 63.834 63.200 0.014 0.000 0.969 88 S HN 0.620 nan 8.310 nan 0.000 0.471 89 L N 4.375 125.629 121.223 0.051 0.000 2.395 89 L HA 0.225 4.565 4.340 -0.000 0.000 0.218 89 L C 1.865 178.766 176.870 0.052 0.000 1.130 89 L CA 0.464 55.347 54.840 0.072 0.000 0.826 89 L CB -0.616 41.538 42.059 0.159 0.000 0.941 89 L HN 0.947 nan 8.230 nan 0.000 0.451 90 G N 0.444 109.270 108.800 0.043 0.000 2.246 90 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.273 90 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.273 90 G C 0.738 175.664 174.900 0.045 0.000 1.055 90 G CA 0.287 45.405 45.100 0.030 0.000 0.851 90 G HN 0.798 nan 8.290 nan 0.000 0.500 91 G N -1.104 107.740 108.800 0.073 0.000 2.545 91 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.279 91 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.279 91 G C 0.053 175.044 174.900 0.152 0.000 1.131 91 G CA 0.185 45.334 45.100 0.083 0.000 1.100 91 G HN 1.761 nan 8.290 nan 0.000 0.525 92 F N 1.280 121.217 119.950 -0.022 0.000 2.413 92 F HA 0.437 4.964 4.527 -0.000 0.000 0.359 92 F C 0.537 176.315 175.800 -0.036 0.000 1.122 92 F CA -0.923 57.063 58.000 -0.024 0.000 1.160 92 F CB 0.508 39.495 39.000 -0.021 0.000 1.146 92 F HN 0.290 nan 8.300 nan 0.000 0.514 93 E N 7.290 127.685 120.200 0.325 0.000 2.229 93 E HA 0.385 4.735 4.350 -0.000 0.000 0.283 93 E C -0.540 176.053 176.600 -0.012 0.000 1.030 93 E CA -0.350 56.097 56.400 0.079 0.000 0.836 93 E CB 2.030 31.780 29.700 0.083 0.000 1.068 93 E HN 0.590 nan 8.360 nan 0.000 0.401 94 I N 1.500 121.974 120.570 -0.159 0.000 2.846 94 I HA 0.294 4.464 4.170 -0.000 0.000 0.307 94 I C -0.131 175.954 176.117 -0.052 0.000 1.053 94 I CA -0.863 60.340 61.300 -0.161 0.000 1.050 94 I CB 2.411 40.227 38.000 -0.307 0.000 1.239 94 I HN 0.330 nan 8.210 nan 0.000 0.439 95 T N 4.645 119.198 114.554 -0.002 0.000 2.771 95 T HA 0.366 4.716 4.350 -0.000 0.000 0.281 95 T C -2.444 172.289 174.700 0.054 0.000 0.982 95 T CA -1.191 60.937 62.100 0.047 0.000 0.978 95 T CB 1.350 70.248 68.868 0.051 0.000 0.930 95 T HN 0.259 nan 8.240 nan 0.000 0.447 96 P HA 0.153 nan 4.420 nan 0.000 0.267 96 P C -2.246 175.041 177.300 -0.022 0.000 1.201 96 P CA -0.929 62.180 63.100 0.015 0.000 0.775 96 P CB -0.205 31.396 31.700 -0.166 0.000 0.854 97 P HA 0.240 nan 4.420 nan 0.000 0.281 97 P C -1.274 176.047 177.300 0.035 0.000 1.249 97 P CA -0.149 62.930 63.100 -0.035 0.000 0.810 97 P CB 1.144 32.818 31.700 -0.043 0.000 1.008 98 V N 2.242 122.209 119.914 0.088 0.000 2.808 98 V HA 0.427 4.547 4.120 -0.000 0.000 0.308 98 V C -1.079 175.050 176.094 0.058 0.000 1.099 98 V CA -0.733 61.606 62.300 0.065 0.000 0.920 98 V CB 2.293 34.137 31.823 0.036 0.000 1.014 98 V HN 0.293 nan 8.190 nan 0.000 0.425 99 V N 6.978 126.888 119.914 -0.008 0.000 2.581 99 V HA 0.603 4.723 4.120 -0.000 0.000 0.303 99 V C -0.299 175.764 176.094 -0.051 0.000 1.041 99 V CA -0.651 61.582 62.300 -0.111 0.000 0.907 99 V CB 1.631 33.343 31.823 -0.185 0.000 0.994 99 V HN 0.769 nan 8.190 nan 0.000 0.442 100 L N 5.613 126.826 121.223 -0.016 0.000 2.349 100 L HA 0.761 5.101 4.340 -0.000 0.000 0.278 100 L C -0.093 176.787 176.870 0.015 0.000 0.996 100 L CA -0.544 54.309 54.840 0.022 0.000 0.825 100 L CB 1.771 43.876 42.059 0.077 0.000 1.243 100 L HN 0.846 nan 8.230 nan 0.000 0.412 101 R N 2.449 122.954 120.500 0.008 0.000 2.855 101 R HA 0.699 5.039 4.340 -0.000 0.000 0.266 101 R C -1.661 174.654 176.300 0.025 0.000 1.034 101 R CA -1.030 55.079 56.100 0.015 0.000 0.944 101 R CB 1.561 31.863 30.300 0.003 0.000 1.219 101 R HN 0.249 nan 8.270 nan 0.000 0.474 102 L N 2.545 123.786 121.223 0.030 0.000 2.287 102 L HA 0.286 4.626 4.340 -0.000 0.000 0.280 102 L C 1.387 178.270 176.870 0.021 0.000 1.055 102 L CA 0.058 54.920 54.840 0.037 0.000 0.863 102 L CB 1.008 43.097 42.059 0.051 0.000 1.245 102 L HN 0.872 nan 8.230 nan 0.000 0.432 103 K N 2.035 122.446 120.400 0.019 0.000 2.044 103 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 103 K C 0.493 177.090 176.600 -0.005 0.000 1.049 103 K CA 1.375 57.667 56.287 0.009 0.000 0.927 103 K CB 0.170 32.678 32.500 0.013 0.000 0.713 103 K HN 0.605 nan 8.250 nan 0.000 0.443 104 C N -1.046 118.244 119.300 -0.018 0.000 3.086 104 C HA 0.722 5.182 4.460 -0.000 0.000 0.311 104 C C -0.299 174.617 174.990 -0.123 0.000 1.260 104 C CA 0.376 59.361 59.018 -0.055 0.000 1.426 104 C CB 0.909 28.620 27.740 -0.049 0.000 1.826 104 C HN 0.913 nan 8.230 nan 0.000 0.474 105 G N 3.153 111.835 108.800 -0.197 0.000 2.663 105 G HA2 0.176 4.136 3.960 -0.000 0.000 0.686 105 G HA3 0.176 4.136 3.960 -0.000 0.000 0.686 105 G C 0.116 174.888 174.900 -0.214 0.000 1.288 105 G CA 0.310 45.149 45.100 -0.435 0.000 0.836 105 G HN 2.254 nan 8.290 nan 0.000 0.584 106 S N -0.358 115.254 115.700 -0.148 0.000 2.603 106 S HA 0.573 5.042 4.470 -0.000 0.000 0.232 106 S C 1.897 176.582 174.600 0.142 0.000 1.016 106 S CA 1.012 59.228 58.200 0.026 0.000 0.976 106 S CB 0.486 63.691 63.200 0.009 0.000 0.921 106 S HN 2.902 nan 8.310 nan 0.000 0.516 107 G N 2.831 111.873 108.800 0.402 0.000 2.569 107 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.259 107 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.259 107 G C -2.871 172.058 174.900 0.047 0.000 1.263 107 G CA -0.310 44.889 45.100 0.164 0.000 0.928 107 G HN 0.513 nan 8.290 nan 0.000 0.572 108 P HA 0.499 nan 4.420 nan 0.000 0.275 108 P C -0.386 176.710 177.300 -0.340 0.000 1.228 108 P CA -0.111 62.894 63.100 -0.158 0.000 0.786 108 P CB 1.460 33.068 31.700 -0.152 0.000 0.927 109 V N 3.687 123.410 119.914 -0.318 0.000 2.628 109 V HA 0.333 4.452 4.120 -0.000 0.000 0.306 109 V C 0.149 176.027 176.094 -0.360 0.000 1.045 109 V CA -0.643 61.446 62.300 -0.352 0.000 0.905 109 V CB 1.513 33.236 31.823 -0.166 0.000 0.997 109 V HN 0.603 nan 8.190 nan 0.000 0.436 110 H N 4.064 123.088 119.070 -0.076 0.000 2.457 110 H HA 0.635 5.191 4.556 -0.000 0.000 0.335 110 H C -0.768 174.511 175.328 -0.082 0.000 1.115 110 H CA -0.607 55.388 56.048 -0.088 0.000 1.219 110 H CB 2.133 31.841 29.762 -0.091 0.000 1.471 110 H HN 0.450 nan 8.280 nan 0.000 0.491 111 I N 2.262 122.843 120.570 0.018 0.000 2.418 111 I HA 0.150 4.320 4.170 -0.000 0.000 0.287 111 I C 0.374 176.455 176.117 -0.061 0.000 1.008 111 I CA -0.484 60.815 61.300 -0.003 0.000 1.104 111 I CB 1.646 39.657 38.000 0.019 0.000 1.264 111 I HN 0.532 nan 8.210 nan 0.000 0.438 112 S N 4.317 120.005 115.700 -0.020 0.000 2.766 112 S HA 1.027 5.497 4.470 -0.000 0.000 0.307 112 S C -0.103 174.542 174.600 0.075 0.000 1.121 112 S CA -0.088 58.087 58.200 -0.041 0.000 0.980 112 S CB 2.497 65.673 63.200 -0.039 0.000 1.159 112 S HN 1.036 nan 8.310 nan 0.000 0.546 113 G N -0.294 108.564 108.800 0.096 0.000 2.356 113 G HA2 0.347 4.307 3.960 -0.000 0.000 0.266 113 G HA3 0.347 4.307 3.960 -0.000 0.000 0.266 113 G C -2.181 172.810 174.900 0.152 0.000 1.312 113 G CA -0.790 44.388 45.100 0.129 0.000 0.922 113 G HN 0.814 nan 8.290 nan 0.000 0.480 114 Q N -0.750 119.117 119.800 0.112 0.000 2.458 114 Q HA 0.570 4.910 4.340 -0.000 0.000 0.282 114 Q C -1.482 174.587 176.000 0.116 0.000 1.106 114 Q CA -0.994 54.881 55.803 0.120 0.000 0.814 114 Q CB 2.776 31.548 28.738 0.058 0.000 1.425 114 Q HN 0.590 nan 8.270 nan 0.000 0.437 115 H N 1.561 120.677 119.070 0.076 0.000 2.991 115 H HA 0.404 4.960 4.556 -0.000 0.000 0.304 115 H C -1.719 173.657 175.328 0.080 0.000 1.040 115 H CA -0.476 55.653 56.048 0.134 0.000 1.410 115 H CB 0.081 30.051 29.762 0.345 0.000 1.529 115 H HN 0.484 nan 8.280 nan 0.000 0.509 116 L N 5.133 126.572 121.223 0.361 0.000 2.307 116 L HA 0.536 4.876 4.340 -0.000 0.000 0.282 116 L C -0.210 176.769 176.870 0.182 0.000 1.051 116 L CA -1.154 53.773 54.840 0.145 0.000 0.804 116 L CB 1.636 43.734 42.059 0.065 0.000 1.197 116 L HN 0.243 nan 8.230 nan 0.000 0.431 117 V N 0.957 120.853 119.914 -0.030 0.000 2.656 117 V HA 0.721 4.840 4.120 -0.000 0.000 0.307 117 V C 0.600 176.614 176.094 -0.133 0.000 1.051 117 V CA -1.063 61.137 62.300 -0.166 0.000 0.893 117 V CB 1.203 32.898 31.823 -0.213 0.000 0.999 117 V HN 1.020 nan 8.190 nan 0.000 0.426 118 A N 0.000 122.734 122.820 -0.144 0.000 2.254 118 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 118 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 118 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486