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 1dco_1_B DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.312 175.328 -0.027 0.000 0.993 6 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 6 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 7 R N 1.667 122.213 120.500 0.077 0.000 2.514 7 R HA 0.319 4.659 4.340 -0.000 0.000 0.296 7 R C -0.916 175.395 176.300 0.018 0.000 1.012 7 R CA -0.726 55.402 56.100 0.046 0.000 0.897 7 R CB 1.366 31.690 30.300 0.039 0.000 1.184 7 R HN 0.086 nan 8.270 nan 0.000 0.440 8 L N 4.071 125.302 121.223 0.014 0.000 2.654 8 L HA 0.009 4.349 4.340 -0.000 0.000 0.271 8 L C 0.645 177.517 176.870 0.004 0.000 1.169 8 L CA 0.585 55.427 54.840 0.004 0.000 0.947 8 L CB 0.244 42.304 42.059 0.001 0.000 1.232 8 L HN 0.663 nan 8.230 nan 0.000 0.486 9 S N 2.467 118.167 115.700 -0.001 0.000 2.554 9 S HA 0.408 4.878 4.470 -0.000 0.000 0.278 9 S C 1.250 175.850 174.600 -0.000 0.000 1.242 9 S CA -0.260 57.940 58.200 -0.001 0.000 1.051 9 S CB 1.963 65.160 63.200 -0.005 0.000 0.986 9 S HN 0.684 nan 8.310 nan 0.000 0.502 10 A N 2.360 125.181 122.820 0.002 0.000 1.944 10 A HA -0.310 4.009 4.320 -0.000 0.000 0.222 10 A C 2.124 179.709 177.584 0.001 0.000 1.237 10 A CA 2.443 54.482 52.037 0.003 0.000 0.668 10 A CB -1.532 17.472 19.000 0.007 0.000 0.830 10 A HN 1.070 nan 8.150 nan 0.000 0.471 11 E N -0.088 120.111 120.200 -0.002 0.000 2.023 11 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 11 E C 1.867 178.464 176.600 -0.005 0.000 1.003 11 E CA 1.679 58.077 56.400 -0.003 0.000 0.809 11 E CB -0.420 29.276 29.700 -0.006 0.000 0.755 11 E HN 0.753 nan 8.360 nan 0.000 0.449 12 E N 0.482 120.678 120.200 -0.007 0.000 2.065 12 E HA -0.246 4.104 4.350 -0.000 0.000 0.201 12 E C 2.433 179.028 176.600 -0.007 0.000 1.016 12 E CA 1.806 58.200 56.400 -0.010 0.000 0.818 12 E CB -0.221 29.471 29.700 -0.013 0.000 0.749 12 E HN 0.299 nan 8.360 nan 0.000 0.453 13 R N 0.565 121.063 120.500 -0.003 0.000 2.094 13 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 13 R C 2.127 178.430 176.300 0.004 0.000 1.137 13 R CA 1.820 57.921 56.100 0.002 0.000 0.943 13 R CB -0.536 29.768 30.300 0.007 0.000 0.850 13 R HN 0.214 nan 8.270 nan 0.000 0.433 14 D N -0.044 120.359 120.400 0.004 0.000 2.310 14 D HA -0.130 4.509 4.640 -0.000 0.000 0.212 14 D C 2.312 178.614 176.300 0.003 0.000 0.965 14 D CA 1.460 55.463 54.000 0.006 0.000 0.879 14 D CB 0.267 41.070 40.800 0.006 0.000 0.921 14 D HN 0.377 nan 8.370 nan 0.000 0.510 15 Q N -0.477 119.322 119.800 -0.001 0.000 2.259 15 Q HA 0.189 4.528 4.340 -0.000 0.000 0.201 15 Q C 2.144 178.142 176.000 -0.004 0.000 0.938 15 Q CA 0.718 56.520 55.803 -0.002 0.000 0.872 15 Q CB -0.546 28.189 28.738 -0.006 0.000 0.971 15 Q HN 0.405 nan 8.270 nan 0.000 0.494 16 L N -0.276 120.942 121.223 -0.008 0.000 2.130 16 L HA 0.087 4.427 4.340 -0.000 0.000 0.200 16 L C 2.673 179.535 176.870 -0.013 0.000 1.075 16 L CA 0.427 55.258 54.840 -0.015 0.000 0.768 16 L CB -0.533 41.512 42.059 -0.025 0.000 0.933 16 L HN 0.254 nan 8.230 nan 0.000 0.451 17 L N 0.394 121.615 121.223 -0.004 0.000 2.021 17 L HA -0.185 4.154 4.340 -0.000 0.000 0.215 17 L C -0.013 176.872 176.870 0.025 0.000 1.074 17 L CA 1.811 56.657 54.840 0.010 0.000 0.760 17 L CB -2.242 39.831 42.059 0.023 0.000 0.889 17 L HN 0.247 nan 8.230 nan 0.000 0.433 18 P HA -0.226 nan 4.420 nan 0.000 0.216 18 P C 0.993 178.315 177.300 0.037 0.000 1.167 18 P CA 1.775 64.892 63.100 0.029 0.000 0.914 18 P CB -0.386 31.326 31.700 0.020 0.000 0.793 19 N N -0.496 118.222 118.700 0.029 0.000 2.272 19 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 19 N C 1.846 177.397 175.510 0.068 0.000 1.014 19 N CA 1.049 54.122 53.050 0.038 0.000 0.870 19 N CB -0.409 38.093 38.487 0.026 0.000 0.975 19 N HN 0.270 nan 8.380 nan 0.000 0.433 20 L N 0.337 121.602 121.223 0.070 0.000 2.130 20 L HA 0.062 4.402 4.340 -0.000 0.000 0.200 20 L C 2.559 179.571 176.870 0.236 0.000 1.075 20 L CA 0.351 55.278 54.840 0.145 0.000 0.768 20 L CB -0.375 41.650 42.059 -0.056 0.000 0.933 20 L HN -0.094 nan 8.230 nan 0.000 0.451 21 R N 0.858 121.452 120.500 0.155 0.000 2.134 21 R HA -0.227 4.113 4.340 -0.000 0.000 0.248 21 R C 2.283 178.639 176.300 0.093 0.000 1.143 21 R CA 1.892 58.070 56.100 0.131 0.000 0.957 21 R CB -0.714 29.636 30.300 0.083 0.000 0.867 21 R HN 0.401 nan 8.270 nan 0.000 0.441 22 A N -0.499 122.366 122.820 0.076 0.000 2.024 22 A HA -0.126 4.193 4.320 -0.000 0.000 0.220 22 A C 2.060 179.669 177.584 0.042 0.000 1.164 22 A CA 1.787 53.853 52.037 0.048 0.000 0.643 22 A CB -0.474 18.551 19.000 0.041 0.000 0.806 22 A HN 0.282 nan 8.150 nan 0.000 0.451 23 V N -4.658 115.306 119.914 0.083 0.000 2.992 23 V HA 0.540 4.660 4.120 -0.000 0.000 0.250 23 V C 1.519 177.579 176.094 -0.057 0.000 1.090 23 V CA 1.073 63.404 62.300 0.052 0.000 1.101 23 V CB -0.286 31.599 31.823 0.103 0.000 0.743 23 V HN 1.021 nan 8.190 nan 0.000 0.468 24 G N -1.893 106.872 108.800 -0.058 0.000 3.288 24 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.219 24 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.219 24 G C -0.476 174.274 174.900 -0.250 0.000 0.944 24 G CA -0.570 44.384 45.100 -0.243 0.000 0.854 24 G HN 0.372 nan 8.290 nan 0.000 0.632 25 W N 1.364 122.613 121.300 -0.084 0.000 2.272 25 W HA 0.692 5.352 4.660 -0.000 0.000 0.318 25 W C 0.369 176.888 176.519 0.001 0.000 1.255 25 W CA -0.113 57.210 57.345 -0.037 0.000 1.200 25 W CB 0.627 30.103 29.460 0.027 0.000 1.170 25 W HN 0.072 nan 8.180 nan 0.000 0.549 26 N N 1.145 120.010 118.700 0.275 0.000 2.242 26 N HA 0.219 4.959 4.740 -0.000 0.000 0.292 26 N C -1.243 174.419 175.510 0.253 0.000 1.125 26 N CA -1.016 52.162 53.050 0.214 0.000 0.783 26 N CB 1.896 40.470 38.487 0.146 0.000 1.558 26 N HN 0.379 nan 8.380 nan 0.000 0.472 27 E N 1.265 121.569 120.200 0.174 0.000 2.366 27 E HA 0.263 4.613 4.350 -0.000 0.000 0.266 27 E C -0.386 176.286 176.600 0.119 0.000 1.051 27 E CA -0.183 56.302 56.400 0.142 0.000 0.884 27 E CB 1.219 30.975 29.700 0.094 0.000 1.006 27 E HN 0.254 nan 8.360 nan 0.000 0.417 28 L N 1.446 122.727 121.223 0.097 0.000 2.400 28 L HA 0.336 4.675 4.340 -0.000 0.000 0.264 28 L C 0.477 177.364 176.870 0.028 0.000 1.061 28 L CA -0.626 54.242 54.840 0.047 0.000 0.799 28 L CB 0.767 42.833 42.059 0.012 0.000 1.240 28 L HN 0.485 nan 8.230 nan 0.000 0.461 29 E N 0.264 120.469 120.200 0.007 0.000 2.146 29 E HA 0.309 4.659 4.350 -0.000 0.000 0.282 29 E C 0.181 176.780 176.600 -0.002 0.000 0.989 29 E CA 0.119 56.521 56.400 0.004 0.000 0.799 29 E CB 1.202 30.901 29.700 -0.001 0.000 1.088 29 E HN 0.812 nan 8.360 nan 0.000 0.397 30 G N 4.418 113.220 108.800 0.003 0.000 2.225 30 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.264 30 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.264 30 G C 0.070 174.970 174.900 0.000 0.000 1.060 30 G CA 0.705 45.806 45.100 0.001 0.000 0.833 30 G HN 0.532 nan 8.290 nan 0.000 0.498 31 R N -0.195 120.307 120.500 0.003 0.000 4.887 31 R HA 0.104 4.444 4.340 -0.000 0.000 0.269 31 R C -1.677 174.631 176.300 0.012 0.000 0.993 31 R CA -0.458 55.643 56.100 0.002 0.000 1.421 31 R CB 0.326 30.625 30.300 -0.001 0.000 1.236 31 R HN 0.195 nan 8.270 nan 0.000 0.603 32 D N 3.821 124.225 120.400 0.008 0.000 2.398 32 D HA 0.409 5.049 4.640 -0.000 0.000 0.250 32 D C -1.103 175.213 176.300 0.026 0.000 1.287 32 D CA 0.711 54.721 54.000 0.017 0.000 0.992 32 D CB 0.642 41.459 40.800 0.028 0.000 1.071 32 D HN 0.667 nan 8.370 nan 0.000 0.514 33 A N 3.424 126.279 122.820 0.058 0.000 2.597 33 A HA 0.552 4.872 4.320 -0.000 0.000 0.292 33 A C -0.816 176.862 177.584 0.157 0.000 1.057 33 A CA -0.882 51.210 52.037 0.091 0.000 0.674 33 A CB 0.613 19.663 19.000 0.083 0.000 1.278 33 A HN 0.493 nan 8.150 nan 0.000 0.416 34 I N -1.521 119.185 120.570 0.226 0.000 2.750 34 I HA 0.968 5.138 4.170 -0.000 0.000 0.308 34 I C -0.635 175.852 176.117 0.617 0.000 1.016 34 I CA -0.853 60.673 61.300 0.376 0.000 1.098 34 I CB 1.811 40.016 38.000 0.341 0.000 1.279 34 I HN 0.660 nan 8.210 nan 0.000 0.454 35 F N 3.217 123.432 119.950 0.441 0.000 2.613 35 F HA 0.767 5.294 4.527 -0.001 0.000 0.314 35 F C -1.145 174.609 175.800 -0.077 0.000 1.075 35 F CA -0.792 57.364 58.000 0.261 0.000 0.945 35 F CB 1.933 40.999 39.000 0.109 0.000 1.310 35 F HN 0.770 nan 8.300 nan 0.000 0.467 36 K N 3.503 123.240 120.400 -1.105 0.000 2.589 36 K HA 0.381 4.701 4.320 -0.000 0.000 0.265 36 K C -2.272 173.497 176.600 -1.385 0.000 0.935 36 K CA -0.692 54.667 56.287 -1.548 0.000 0.850 36 K CB 1.876 33.030 32.500 -2.242 0.000 1.372 36 K HN 0.747 nan 8.250 nan 0.000 0.420 37 Q N 3.515 122.533 119.800 -1.304 0.000 2.333 37 Q HA 0.441 4.780 4.340 -0.000 0.000 0.265 37 Q C -1.872 173.648 176.000 -0.799 0.000 0.989 37 Q CA -0.323 54.941 55.803 -0.899 0.000 0.842 37 Q CB 0.785 29.019 28.738 -0.841 0.000 1.262 37 Q HN 0.383 nan 8.270 nan 0.000 0.451 38 F N 2.548 122.318 119.950 -0.301 0.000 2.422 38 F HA 0.429 4.956 4.527 -0.001 0.000 0.333 38 F C 0.134 175.735 175.800 -0.331 0.000 1.095 38 F CA -0.640 57.101 58.000 -0.431 0.000 1.038 38 F CB 1.549 40.192 39.000 -0.594 0.000 1.156 38 F HN 0.629 nan 8.300 nan 0.000 0.483 39 H N 4.220 123.003 119.070 -0.478 0.000 3.092 39 H HA 0.364 4.920 4.556 -0.001 0.000 0.308 39 H C -1.518 173.538 175.328 -0.453 0.000 1.047 39 H CA -1.152 54.712 56.048 -0.306 0.000 1.466 39 H CB 0.237 29.903 29.762 -0.160 0.000 1.597 39 H HN 0.445 nan 8.280 nan 0.000 0.512 40 F N 2.414 122.394 119.950 0.051 0.000 2.321 40 F HA 0.275 4.802 4.527 -0.001 0.000 0.318 40 F C 2.042 177.874 175.800 0.052 0.000 1.129 40 F CA -0.721 57.292 58.000 0.021 0.000 1.074 40 F CB 0.835 39.773 39.000 -0.103 0.000 1.432 40 F HN 0.361 nan 8.300 nan 0.000 0.502 41 K N -0.700 119.859 120.400 0.265 0.000 2.167 41 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 41 K C -0.644 175.986 176.600 0.051 0.000 1.052 41 K CA 1.353 57.736 56.287 0.161 0.000 0.956 41 K CB 0.025 32.601 32.500 0.126 0.000 0.735 41 K HN 0.789 nan 8.250 nan 0.000 0.451 42 D N -3.412 116.955 120.400 -0.055 0.000 2.768 42 D HA -0.031 4.608 4.640 -0.000 0.000 0.327 42 D C 0.134 176.226 176.300 -0.346 0.000 1.302 42 D CA -0.740 53.065 54.000 -0.325 0.000 0.897 42 D CB -0.362 40.374 40.800 -0.107 0.000 1.420 42 D HN -0.133 nan 8.370 nan 0.000 0.494 43 F N 0.537 120.128 119.950 -0.598 0.000 2.206 43 F HA 0.068 4.595 4.527 -0.000 0.000 0.298 43 F C 1.822 177.531 175.800 -0.152 0.000 1.090 43 F CA 1.367 59.158 58.000 -0.347 0.000 1.323 43 F CB -0.243 38.622 39.000 -0.225 0.000 1.028 43 F HN 0.437 nan 8.300 nan 0.000 0.492 44 N N 0.554 119.180 118.700 -0.123 0.000 2.104 44 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 44 N C 2.019 177.389 175.510 -0.233 0.000 1.024 44 N CA 1.467 54.424 53.050 -0.155 0.000 0.853 44 N CB -0.060 38.400 38.487 -0.044 0.000 1.008 44 N HN 0.328 nan 8.380 nan 0.000 0.424 45 R N 0.240 120.595 120.500 -0.243 0.000 2.075 45 R HA 0.097 4.436 4.340 -0.000 0.000 0.226 45 R C 2.366 178.291 176.300 -0.625 0.000 1.114 45 R CA 1.074 56.968 56.100 -0.342 0.000 0.972 45 R CB -0.259 29.893 30.300 -0.245 0.000 0.869 45 R HN 0.179 nan 8.270 nan 0.000 0.437 46 A N 0.458 122.912 122.820 -0.609 0.000 1.902 46 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 46 A C 1.920 179.272 177.584 -0.387 0.000 1.181 46 A CA 1.164 52.817 52.037 -0.640 0.000 0.623 46 A CB -0.573 18.308 19.000 -0.198 0.000 0.818 46 A HN 0.298 nan 8.150 nan 0.000 0.443 47 F N 0.830 120.381 119.950 -0.666 0.000 2.206 47 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 47 F C 2.429 178.011 175.800 -0.363 0.000 1.090 47 F CA 1.044 58.675 58.000 -0.616 0.000 1.323 47 F CB -0.681 37.716 39.000 -1.005 0.000 1.028 47 F HN 0.233 nan 8.300 nan 0.000 0.492 48 G N -0.347 108.283 108.800 -0.284 0.000 2.446 48 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.217 48 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.217 48 G C 1.704 176.463 174.900 -0.235 0.000 1.168 48 G CA 0.978 45.941 45.100 -0.227 0.000 0.771 48 G HN 0.452 nan 8.290 nan 0.000 0.551 49 F N 0.936 120.616 119.950 -0.451 0.000 2.134 49 F HA 0.021 4.548 4.527 -0.001 0.000 0.299 49 F C 2.675 178.328 175.800 -0.246 0.000 1.097 49 F CA 1.658 59.433 58.000 -0.375 0.000 1.264 49 F CB -0.102 38.505 39.000 -0.656 0.000 1.001 49 F HN 0.085 nan 8.300 nan 0.000 0.479 50 M N -0.197 119.170 119.600 -0.388 0.000 2.132 50 M HA -0.190 4.289 4.480 -0.000 0.000 0.263 50 M C 2.066 178.154 176.300 -0.352 0.000 1.065 50 M CA 2.123 57.158 55.300 -0.441 0.000 1.122 50 M CB -0.681 31.462 32.600 -0.762 0.000 1.365 50 M HN 0.128 nan 8.290 nan 0.000 0.411 51 T N 0.302 114.541 114.554 -0.526 0.000 2.674 51 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 51 T C 1.767 176.360 174.700 -0.178 0.000 1.039 51 T CA 1.235 63.121 62.100 -0.356 0.000 1.150 51 T CB -0.289 68.384 68.868 -0.324 0.000 0.864 51 T HN 0.381 nan 8.240 nan 0.000 0.427 52 R N 0.559 120.953 120.500 -0.178 0.000 2.103 52 R HA -0.073 4.267 4.340 -0.000 0.000 0.242 52 R C 2.482 178.775 176.300 -0.011 0.000 1.142 52 R CA 1.207 57.263 56.100 -0.075 0.000 0.960 52 R CB -1.015 29.244 30.300 -0.069 0.000 0.858 52 R HN 0.283 nan 8.270 nan 0.000 0.439 53 V N 1.361 121.210 119.914 -0.107 0.000 2.358 53 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 53 V C 2.617 178.654 176.094 -0.094 0.000 1.047 53 V CA 1.819 64.083 62.300 -0.059 0.000 1.035 53 V CB -0.852 30.875 31.823 -0.161 0.000 0.658 53 V HN 0.396 nan 8.190 nan 0.000 0.452 54 A N 0.160 122.983 122.820 0.005 0.000 1.884 54 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 54 A C 2.239 179.787 177.584 -0.059 0.000 1.197 54 A CA 2.306 54.355 52.037 0.020 0.000 0.637 54 A CB -0.737 18.312 19.000 0.082 0.000 0.827 54 A HN 0.487 nan 8.150 nan 0.000 0.450 55 L N -1.300 119.883 121.223 -0.066 0.000 1.978 55 L HA -0.333 4.006 4.340 -0.000 0.000 0.218 55 L C 2.975 179.753 176.870 -0.152 0.000 1.075 55 L CA 2.265 57.058 54.840 -0.079 0.000 0.767 55 L CB -0.633 41.394 42.059 -0.054 0.000 0.890 55 L HN 0.597 nan 8.230 nan 0.000 0.434 56 Q N -0.281 119.372 119.800 -0.246 0.000 2.084 56 Q HA -0.185 4.154 4.340 -0.000 0.000 0.202 56 Q C 2.137 177.900 176.000 -0.394 0.000 0.978 56 Q CA 1.957 57.497 55.803 -0.439 0.000 0.844 56 Q CB -0.204 27.937 28.738 -0.996 0.000 0.898 56 Q HN 0.464 nan 8.270 nan 0.000 0.426 57 A N 0.037 122.633 122.820 -0.374 0.000 1.933 57 A HA -0.208 4.111 4.320 -0.000 0.000 0.218 57 A C 2.028 179.325 177.584 -0.479 0.000 1.175 57 A CA 1.762 53.518 52.037 -0.467 0.000 0.628 57 A CB -0.698 17.982 19.000 -0.534 0.000 0.814 57 A HN 0.434 nan 8.150 nan 0.000 0.444 58 E N 0.074 120.117 120.200 -0.262 0.000 2.047 58 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 58 E C 1.972 178.495 176.600 -0.128 0.000 0.987 58 E CA 1.542 57.874 56.400 -0.113 0.000 0.799 58 E CB -0.267 29.429 29.700 -0.007 0.000 0.752 58 E HN 0.618 nan 8.360 nan 0.000 0.449 59 K N -0.206 120.102 120.400 -0.154 0.000 2.074 59 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 59 K C 1.813 178.329 176.600 -0.140 0.000 1.048 59 K CA 1.467 57.672 56.287 -0.138 0.000 0.926 59 K CB -0.109 32.294 32.500 -0.161 0.000 0.713 59 K HN 0.176 nan 8.250 nan 0.000 0.444 60 L N -0.442 120.669 121.223 -0.187 0.000 2.529 60 L HA 0.060 4.399 4.340 -0.000 0.000 0.223 60 L C 0.197 176.997 176.870 -0.118 0.000 1.113 60 L CA 0.228 54.976 54.840 -0.154 0.000 0.861 60 L CB -0.133 41.819 42.059 -0.178 0.000 1.012 60 L HN 0.309 nan 8.230 nan 0.000 0.461 61 D N 0.213 120.517 120.400 -0.160 0.000 2.746 61 D HA -0.272 4.368 4.640 -0.000 0.000 0.236 61 D C -0.141 176.119 176.300 -0.066 0.000 1.129 61 D CA 0.645 54.589 54.000 -0.093 0.000 0.691 61 D CB -1.143 39.657 40.800 -0.000 0.000 1.077 61 D HN 0.437 nan 8.370 nan 0.000 0.432 62 H N -0.037 118.792 119.070 -0.403 0.000 3.078 62 H HA 0.494 5.050 4.556 -0.000 0.000 0.319 62 H C -0.973 174.073 175.328 -0.470 0.000 0.995 62 H CA -0.560 55.312 56.048 -0.295 0.000 1.417 62 H CB 0.561 30.201 29.762 -0.203 0.000 1.598 62 H HN 0.210 nan 8.280 nan 0.000 0.515 63 H N 4.303 123.119 119.070 -0.423 0.000 2.499 63 H HA 0.423 4.979 4.556 -0.001 0.000 0.340 63 H C -2.123 172.936 175.328 -0.449 0.000 1.148 63 H CA -1.805 54.008 56.048 -0.392 0.000 1.215 63 H CB 1.209 30.811 29.762 -0.266 0.000 1.529 63 H HN 0.515 nan 8.280 nan 0.000 0.510 64 P HA 0.204 nan 4.420 nan 0.000 0.287 64 P C -0.767 176.337 177.300 -0.326 0.000 1.270 64 P CA -0.812 62.038 63.100 -0.416 0.000 0.844 64 P CB 1.417 32.688 31.700 -0.715 0.000 1.068 65 E N 2.001 122.206 120.200 0.008 0.000 2.089 65 E HA 0.295 4.645 4.350 -0.000 0.000 0.284 65 E C -0.820 176.062 176.600 0.470 0.000 1.023 65 E CA -0.305 56.227 56.400 0.220 0.000 0.819 65 E CB 0.472 30.308 29.700 0.228 0.000 1.076 65 E HN 0.407 nan 8.360 nan 0.000 0.396 66 W N 3.671 125.128 121.300 0.261 0.000 3.118 66 W HA 0.597 5.257 4.660 0.000 0.000 0.328 66 W C -2.054 174.679 176.519 0.356 0.000 1.239 66 W CA -2.022 55.523 57.345 0.334 0.000 1.176 66 W CB -0.085 29.564 29.460 0.315 0.000 1.433 66 W HN 0.285 nan 8.180 nan 0.000 0.562 67 F N 3.471 123.609 119.950 0.314 0.000 2.565 67 F HA 0.605 5.132 4.527 -0.000 0.000 0.313 67 F C -0.999 174.829 175.800 0.047 0.000 1.091 67 F CA -0.773 57.303 58.000 0.127 0.000 0.915 67 F CB 1.650 40.724 39.000 0.124 0.000 1.208 67 F HN 0.539 nan 8.300 nan 0.000 0.453 68 N N 4.361 122.610 118.700 -0.751 0.000 2.242 68 N HA 0.664 5.404 4.740 -0.000 0.000 0.292 68 N C -2.428 172.634 175.510 -0.747 0.000 1.125 68 N CA -0.491 52.260 53.050 -0.500 0.000 0.783 68 N CB 2.628 41.001 38.487 -0.190 0.000 1.558 68 N HN 0.507 nan 8.380 nan 0.000 0.472 69 V N 3.435 123.163 119.914 -0.311 0.000 2.577 69 V HA 0.328 4.448 4.120 -0.000 0.000 0.294 69 V C 0.012 176.153 176.094 0.078 0.000 1.052 69 V CA -0.616 61.596 62.300 -0.148 0.000 0.891 69 V CB 0.146 31.959 31.823 -0.016 0.000 1.017 69 V HN 0.938 nan 8.190 nan 0.000 0.436 70 Y N 4.829 125.082 120.300 -0.079 0.000 2.850 70 Y HA -0.424 4.126 4.550 -0.000 0.000 0.469 70 Y C 1.573 177.587 175.900 0.189 0.000 1.165 70 Y CA 2.489 60.600 58.100 0.018 0.000 2.638 70 Y CB -0.560 37.874 38.460 -0.043 0.000 1.196 70 Y HN 0.933 nan 8.280 nan 0.000 0.625 71 N N 2.007 120.613 118.700 -0.157 0.000 2.276 71 N HA 0.171 4.911 4.740 -0.000 0.000 0.212 71 N C -0.891 174.593 175.510 -0.043 0.000 1.127 71 N CA 0.435 53.380 53.050 -0.175 0.000 0.834 71 N CB 0.112 38.413 38.487 -0.310 0.000 1.014 71 N HN 0.506 nan 8.380 nan 0.000 0.491 72 K N -0.262 120.152 120.400 0.024 0.000 2.259 72 K HA 0.640 4.960 4.320 -0.000 0.000 0.249 72 K C -1.264 175.459 176.600 0.205 0.000 0.942 72 K CA -0.834 55.503 56.287 0.083 0.000 0.816 72 K CB 2.936 35.487 32.500 0.085 0.000 1.155 72 K HN -0.179 nan 8.250 nan 0.000 0.428 73 V N 2.618 122.747 119.914 0.359 0.000 2.610 73 V HA 0.186 4.306 4.120 -0.000 0.000 0.298 73 V C -1.133 175.369 176.094 0.680 0.000 1.067 73 V CA -0.845 61.713 62.300 0.430 0.000 0.894 73 V CB 1.374 33.443 31.823 0.409 0.000 1.015 73 V HN 0.800 nan 8.190 nan 0.000 0.432 74 H N 5.237 124.576 119.070 0.448 0.000 2.519 74 H HA 0.617 5.172 4.556 -0.000 0.000 0.316 74 H C -0.752 174.927 175.328 0.584 0.000 1.065 74 H CA -0.551 55.771 56.048 0.458 0.000 1.264 74 H CB 1.925 32.008 29.762 0.534 0.000 1.413 74 H HN 0.469 nan 8.280 nan 0.000 0.465 75 I N 2.714 123.661 120.570 0.628 0.000 2.474 75 I HA 0.209 4.378 4.170 -0.000 0.000 0.294 75 I C -0.094 176.431 176.117 0.680 0.000 1.005 75 I CA -0.412 61.300 61.300 0.688 0.000 1.113 75 I CB 2.083 40.531 38.000 0.747 0.000 1.289 75 I HN 0.488 nan 8.210 nan 0.000 0.436 76 T N 6.937 121.852 114.554 0.602 0.000 2.841 76 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 76 T C -0.496 174.422 174.700 0.363 0.000 0.991 76 T CA -0.480 61.934 62.100 0.523 0.000 0.966 76 T CB 1.107 70.202 68.868 0.378 0.000 0.962 76 T HN 0.265 nan 8.240 nan 0.000 0.438 77 L N 2.655 124.086 121.223 0.347 0.000 2.325 77 L HA 0.816 5.156 4.340 -0.000 0.000 0.281 77 L C 0.083 177.033 176.870 0.133 0.000 1.004 77 L CA -0.668 54.286 54.840 0.191 0.000 0.823 77 L CB 1.743 43.878 42.059 0.127 0.000 1.236 77 L HN 0.566 nan 8.230 nan 0.000 0.415 78 S N 1.082 116.831 115.700 0.082 0.000 2.543 78 S HA 0.479 4.949 4.470 -0.000 0.000 0.271 78 S C -0.655 173.953 174.600 0.012 0.000 1.148 78 S CA -0.441 57.773 58.200 0.023 0.000 0.914 78 S CB 1.836 65.002 63.200 -0.056 0.000 1.096 78 S HN 0.548 nan 8.310 nan 0.000 0.471 79 T N 4.209 118.798 114.554 0.058 0.000 2.832 79 T HA 0.238 4.587 4.350 -0.000 0.000 0.296 79 T C 0.919 175.569 174.700 -0.084 0.000 0.968 79 T CA 0.043 62.222 62.100 0.132 0.000 1.107 79 T CB 0.606 69.515 68.868 0.069 0.000 0.916 79 T HN 0.687 nan 8.240 nan 0.000 0.517 80 H N 1.637 120.738 119.070 0.051 0.000 2.353 80 H HA -0.064 4.492 4.556 -0.000 0.000 0.300 80 H C 2.078 177.404 175.328 -0.004 0.000 1.090 80 H CA 1.925 57.982 56.048 0.014 0.000 1.327 80 H CB 0.309 30.075 29.762 0.006 0.000 1.383 80 H HN 0.715 nan 8.280 nan 0.000 0.508 81 E N -0.060 120.167 120.200 0.045 0.000 1.999 81 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 81 E C 2.530 179.123 176.600 -0.013 0.000 0.995 81 E CA 1.398 57.799 56.400 0.001 0.000 0.825 81 E CB -0.470 29.194 29.700 -0.061 0.000 0.777 81 E HN 0.607 nan 8.360 nan 0.000 0.459 82 C N 0.863 120.145 119.300 -0.030 0.000 2.398 82 C HA 0.138 4.598 4.460 -0.000 0.000 0.282 82 C C 1.847 176.827 174.990 -0.017 0.000 1.275 82 C CA -0.318 58.698 59.018 -0.002 0.000 1.797 82 C CB -1.505 26.247 27.740 0.019 0.000 1.991 82 C HN 0.561 nan 8.230 nan 0.000 0.505 83 A N -0.594 122.195 122.820 -0.051 0.000 2.930 83 A HA 0.312 4.632 4.320 -0.000 0.000 0.273 83 A C 0.758 178.302 177.584 -0.066 0.000 1.435 83 A CA 1.405 53.394 52.037 -0.081 0.000 0.780 83 A CB -1.728 17.248 19.000 -0.039 0.000 1.034 83 A HN 2.404 nan 8.150 nan 0.000 0.562 84 G N -2.157 106.609 108.800 -0.056 0.000 2.570 84 G HA2 0.592 4.552 3.960 -0.000 0.000 0.310 84 G HA3 0.592 4.552 3.960 -0.000 0.000 0.310 84 G C -0.595 174.298 174.900 -0.012 0.000 1.266 84 G CA -0.448 44.636 45.100 -0.027 0.000 0.825 84 G HN 0.871 nan 8.290 nan 0.000 0.483 85 L N 1.309 122.536 121.223 0.006 0.000 2.439 85 L HA 0.538 4.878 4.340 -0.000 0.000 0.269 85 L C 0.986 177.860 176.870 0.005 0.000 1.179 85 L CA -0.256 54.590 54.840 0.010 0.000 0.828 85 L CB 1.241 43.306 42.059 0.010 0.000 1.106 85 L HN 0.716 nan 8.230 nan 0.000 0.467 86 S N 0.345 116.039 115.700 -0.010 0.000 2.709 86 S HA 0.327 4.796 4.470 -0.000 0.000 0.302 86 S C 0.485 175.056 174.600 -0.048 0.000 1.127 86 S CA -0.867 57.327 58.200 -0.010 0.000 0.905 86 S CB 1.612 64.798 63.200 -0.024 0.000 1.151 86 S HN 0.660 nan 8.310 nan 0.000 0.510 87 E N 0.296 120.474 120.200 -0.037 0.000 2.265 87 E HA -0.100 4.249 4.350 -0.000 0.000 0.196 87 E C 1.928 178.456 176.600 -0.119 0.000 0.996 87 E CA 0.545 56.907 56.400 -0.064 0.000 0.832 87 E CB -0.154 29.516 29.700 -0.051 0.000 0.756 87 E HN 0.501 nan 8.360 nan 0.000 0.491 88 R N 0.875 121.259 120.500 -0.192 0.000 2.127 88 R HA -0.137 4.202 4.340 -0.000 0.000 0.238 88 R C 1.730 177.832 176.300 -0.330 0.000 1.134 88 R CA 1.442 57.311 56.100 -0.384 0.000 0.975 88 R CB 0.005 29.872 30.300 -0.721 0.000 0.865 88 R HN 0.243 nan 8.270 nan 0.000 0.447 89 D N 0.377 120.671 120.400 -0.177 0.000 2.123 89 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 89 D C 1.897 178.119 176.300 -0.130 0.000 0.976 89 D CA 0.794 54.763 54.000 -0.052 0.000 0.831 89 D CB 0.026 40.833 40.800 0.012 0.000 0.974 89 D HN 0.129 nan 8.370 nan 0.000 0.469 90 I N 2.531 123.024 120.570 -0.128 0.000 2.248 90 I HA -0.256 3.913 4.170 -0.000 0.000 0.248 90 I C 1.732 177.780 176.117 -0.115 0.000 1.107 90 I CA 1.329 62.547 61.300 -0.135 0.000 1.373 90 I CB -1.176 36.769 38.000 -0.092 0.000 1.055 90 I HN 0.059 nan 8.210 nan 0.000 0.418 91 N N 0.913 119.561 118.700 -0.087 0.000 2.336 91 N HA -0.099 4.640 4.740 -0.000 0.000 0.177 91 N C 1.739 177.256 175.510 0.011 0.000 1.018 91 N CA 0.301 53.330 53.050 -0.035 0.000 0.878 91 N CB -0.947 37.512 38.487 -0.046 0.000 0.997 91 N HN 0.120 nan 8.380 nan 0.000 0.433 92 L N 0.943 122.146 121.223 -0.032 0.000 2.042 92 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 92 L C 2.164 179.072 176.870 0.063 0.000 1.076 92 L CA 1.419 56.268 54.840 0.015 0.000 0.749 92 L CB -1.169 40.896 42.059 0.010 0.000 0.893 92 L HN 0.278 nan 8.230 nan 0.000 0.432 93 A N -2.082 120.668 122.820 -0.115 0.000 1.877 93 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 93 A C 2.515 180.078 177.584 -0.034 0.000 1.186 93 A CA 1.916 53.781 52.037 -0.286 0.000 0.620 93 A CB -1.131 17.402 19.000 -0.779 0.000 0.822 93 A HN 0.450 nan 8.150 nan 0.000 0.443 94 S N -1.640 114.041 115.700 -0.033 0.000 2.374 94 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 94 S C 1.683 176.341 174.600 0.097 0.000 1.037 94 S CA 1.732 59.955 58.200 0.038 0.000 1.024 94 S CB -0.495 62.720 63.200 0.025 0.000 0.861 94 S HN 0.569 nan 8.310 nan 0.000 0.456 95 F N 1.536 121.484 119.950 -0.004 0.000 2.084 95 F HA 0.012 4.538 4.527 -0.001 0.000 0.296 95 F C 1.878 177.705 175.800 0.045 0.000 1.111 95 F CA 1.285 59.286 58.000 0.002 0.000 1.224 95 F CB -0.462 38.513 39.000 -0.041 0.000 0.991 95 F HN 0.154 nan 8.300 nan 0.000 0.471 96 I N 0.572 121.277 120.570 0.224 0.000 2.236 96 I HA -0.335 3.834 4.170 -0.000 0.000 0.249 96 I C 2.284 178.524 176.117 0.204 0.000 1.102 96 I CA 1.548 62.965 61.300 0.197 0.000 1.365 96 I CB -0.418 37.818 38.000 0.394 0.000 1.051 96 I HN 0.219 nan 8.210 nan 0.000 0.420 97 E N 0.289 120.635 120.200 0.244 0.000 2.106 97 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 97 E C 2.166 178.829 176.600 0.105 0.000 0.984 97 E CA 0.962 57.524 56.400 0.270 0.000 0.806 97 E CB -0.305 29.576 29.700 0.302 0.000 0.750 97 E HN 0.621 nan 8.360 nan 0.000 0.458 98 Q N 0.589 120.348 119.800 -0.068 0.000 2.084 98 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 98 Q C 2.525 178.456 176.000 -0.114 0.000 0.978 98 Q CA 1.153 56.881 55.803 -0.125 0.000 0.844 98 Q CB -0.592 27.979 28.738 -0.278 0.000 0.898 98 Q HN 0.196 nan 8.270 nan 0.000 0.426 99 V N 1.678 121.461 119.914 -0.218 0.000 2.295 99 V HA -0.258 3.861 4.120 -0.000 0.000 0.246 99 V C 2.521 178.729 176.094 0.190 0.000 1.049 99 V CA 1.799 64.038 62.300 -0.100 0.000 1.024 99 V CB -1.257 30.420 31.823 -0.244 0.000 0.648 99 V HN 0.355 nan 8.190 nan 0.000 0.447 100 A N 1.021 124.055 122.820 0.358 0.000 1.851 100 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 100 A C 2.397 180.162 177.584 0.301 0.000 1.195 100 A CA 2.517 54.833 52.037 0.465 0.000 0.622 100 A CB -1.085 18.198 19.000 0.470 0.000 0.831 100 A HN 0.797 nan 8.150 nan 0.000 0.444 101 V N -0.621 119.413 119.914 0.200 0.000 2.794 101 V HA -0.216 3.903 4.120 -0.000 0.000 0.260 101 V C 2.340 178.496 176.094 0.104 0.000 1.103 101 V CA 2.664 65.040 62.300 0.126 0.000 1.125 101 V CB -1.536 30.340 31.823 0.090 0.000 0.702 101 V HN 0.760 nan 8.190 nan 0.000 0.494 102 S N 0.837 116.601 115.700 0.107 0.000 2.345 102 S HA -0.175 4.295 4.470 -0.000 0.000 0.220 102 S C 2.009 176.664 174.600 0.091 0.000 1.031 102 S CA 1.806 60.049 58.200 0.073 0.000 0.996 102 S CB -0.382 62.841 63.200 0.038 0.000 0.882 102 S HN 0.549 nan 8.310 nan 0.000 0.445 103 M N 1.704 121.389 119.600 0.142 0.000 2.218 103 M HA 0.035 4.515 4.480 -0.000 0.000 0.262 103 M C 1.597 177.996 176.300 0.164 0.000 1.081 103 M CA 1.316 56.702 55.300 0.144 0.000 1.100 103 M CB -2.637 30.085 32.600 0.204 0.000 1.258 103 M HN 0.292 nan 8.290 nan 0.000 0.438 104 T N 0.000 114.699 114.554 0.242 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.187 62.100 0.145 0.000 1.349 104 T CB 0.000 68.910 68.868 0.069 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658