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 1lqx_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEELREQAGG DATA SEQUENCE DATENFEDVG HSTDARELSK TFIIGELHPD DR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.511 177.584 -0.122 0.000 1.274 3 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 3 A CB 0.000 18.961 19.000 -0.064 0.000 0.831 4 V N 0.345 120.156 119.914 -0.172 0.000 2.760 4 V HA 0.721 4.850 4.120 0.014 0.000 0.309 4 V C -0.708 175.116 176.094 -0.449 0.000 1.077 4 V CA -0.590 61.509 62.300 -0.334 0.000 0.910 4 V CB 1.746 33.301 31.823 -0.446 0.000 1.008 4 V HN 1.025 nan 8.190 nan 0.000 0.424 5 K N 5.007 125.134 120.400 -0.454 0.000 2.183 5 K HA 0.542 4.870 4.320 0.014 0.000 0.274 5 K C -1.846 174.411 176.600 -0.572 0.000 1.009 5 K CA -0.458 55.573 56.287 -0.428 0.000 0.888 5 K CB 1.030 33.335 32.500 -0.325 0.000 1.078 5 K HN 0.709 nan 8.250 nan 0.000 0.459 6 Y N 2.834 122.975 120.300 -0.265 0.000 2.352 6 Y HA 0.308 4.866 4.550 0.013 0.000 0.339 6 Y C -0.800 174.983 175.900 -0.195 0.000 0.992 6 Y CA -0.484 57.521 58.100 -0.158 0.000 1.100 6 Y CB 1.143 39.501 38.460 -0.170 0.000 1.192 6 Y HN 0.443 nan 8.280 nan 0.000 0.458 7 Y N 0.423 120.868 120.300 0.241 0.000 2.468 7 Y HA 0.490 5.050 4.550 0.017 0.000 0.342 7 Y C 0.540 176.592 175.900 0.253 0.000 1.021 7 Y CA -1.194 57.044 58.100 0.229 0.000 1.079 7 Y CB 1.874 40.452 38.460 0.196 0.000 1.226 7 Y HN 0.589 nan 8.280 nan 0.000 0.460 8 T N -1.044 113.728 114.554 0.364 0.000 2.902 8 T HA 0.330 4.689 4.350 0.014 0.000 0.280 8 T C 1.021 175.861 174.700 0.233 0.000 0.992 8 T CA -0.749 61.494 62.100 0.237 0.000 1.015 8 T CB 0.793 69.729 68.868 0.113 0.000 1.044 8 T HN 0.693 nan 8.240 nan 0.000 0.520 9 L N 0.194 121.519 121.223 0.170 0.000 2.079 9 L HA -0.076 4.273 4.340 0.014 0.000 0.210 9 L C 3.034 179.982 176.870 0.130 0.000 1.081 9 L CA 1.698 56.627 54.840 0.150 0.000 0.752 9 L CB -0.565 41.561 42.059 0.111 0.000 0.896 9 L HN 0.897 nan 8.230 nan 0.000 0.433 10 E N 0.539 120.802 120.200 0.106 0.000 2.085 10 E HA -0.270 4.089 4.350 0.014 0.000 0.194 10 E C 1.983 178.643 176.600 0.100 0.000 0.994 10 E CA 1.706 58.154 56.400 0.080 0.000 0.801 10 E CB 0.098 29.832 29.700 0.056 0.000 0.743 10 E HN 0.674 nan 8.360 nan 0.000 0.453 11 E N 0.056 120.354 120.200 0.164 0.000 2.158 11 E HA -0.117 4.241 4.350 0.014 0.000 0.191 11 E C 2.203 178.947 176.600 0.241 0.000 0.982 11 E CA 0.623 57.145 56.400 0.203 0.000 0.823 11 E CB -0.280 29.605 29.700 0.308 0.000 0.766 11 E HN 0.340 nan 8.360 nan 0.000 0.468 12 I N 2.471 123.210 120.570 0.281 0.000 2.315 12 I HA -0.275 3.903 4.170 0.014 0.000 0.248 12 I C 2.868 179.092 176.117 0.179 0.000 1.117 12 I CA 1.640 63.129 61.300 0.315 0.000 1.404 12 I CB -0.407 37.776 38.000 0.305 0.000 1.071 12 I HN 0.217 nan 8.210 nan 0.000 0.419 13 Q N 1.411 121.276 119.800 0.108 0.000 2.291 13 Q HA -0.198 4.150 4.340 0.014 0.000 0.206 13 Q C 1.717 177.696 176.000 -0.036 0.000 0.976 13 Q CA 1.196 57.024 55.803 0.042 0.000 0.875 13 Q CB -0.354 28.404 28.738 0.034 0.000 0.927 13 Q HN 0.444 nan 8.270 nan 0.000 0.450 14 K N 0.178 120.521 120.400 -0.094 0.000 2.365 14 K HA -0.021 4.307 4.320 0.014 0.000 0.199 14 K C 0.223 176.530 176.600 -0.487 0.000 1.045 14 K CA 0.454 56.580 56.287 -0.269 0.000 0.962 14 K CB 0.136 32.439 32.500 -0.328 0.000 0.759 14 K HN 0.426 nan 8.250 nan 0.000 0.469 15 H N 1.883 120.733 119.070 -0.367 0.000 2.652 15 H HA 0.084 4.647 4.556 0.012 0.000 0.233 15 H C -0.121 175.066 175.328 -0.234 0.000 1.762 15 H CA -0.005 55.749 56.048 -0.490 0.000 1.285 15 H CB -0.313 28.755 29.762 -1.156 0.000 1.668 15 H HN 0.276 nan 8.280 nan 0.000 0.550 16 N N 1.259 119.885 118.700 -0.124 0.000 2.636 16 N HA -0.032 4.716 4.740 0.014 0.000 0.287 16 N C -0.828 174.645 175.510 -0.062 0.000 1.817 16 N CA -0.526 52.492 53.050 -0.053 0.000 0.842 16 N CB -0.198 38.269 38.487 -0.033 0.000 1.353 16 N HN 0.404 nan 8.380 nan 0.000 0.500 17 N N -1.286 117.371 118.700 -0.072 0.000 3.167 17 N HA 0.328 5.077 4.740 0.014 0.000 0.323 17 N C 0.740 176.228 175.510 -0.036 0.000 1.478 17 N CA -0.229 52.785 53.050 -0.060 0.000 0.753 17 N CB 0.299 38.734 38.487 -0.086 0.000 1.721 17 N HN -0.092 nan 8.380 nan 0.000 0.618 18 S N -1.297 114.385 115.700 -0.030 0.000 2.442 18 S HA -0.206 4.272 4.470 0.014 0.000 0.236 18 S C 1.068 175.665 174.600 -0.006 0.000 1.007 18 S CA 1.302 59.493 58.200 -0.015 0.000 0.965 18 S CB -0.636 62.556 63.200 -0.014 0.000 0.773 18 S HN 0.787 nan 8.310 nan 0.000 0.504 19 K N -0.084 120.308 120.400 -0.014 0.000 2.360 19 K HA 0.342 4.671 4.320 0.014 0.000 0.196 19 K C 0.300 176.916 176.600 0.026 0.000 1.049 19 K CA 0.000 56.290 56.287 0.005 0.000 1.049 19 K CB 0.420 32.918 32.500 -0.003 0.000 0.881 19 K HN 0.162 nan 8.250 nan 0.000 0.542 20 S N 0.379 116.084 115.700 0.008 0.000 2.603 20 S HA 0.319 4.797 4.470 0.014 0.000 0.274 20 S C -1.586 173.037 174.600 0.038 0.000 1.168 20 S CA -0.503 57.727 58.200 0.049 0.000 0.963 20 S CB 1.999 65.218 63.200 0.033 0.000 1.078 20 S HN 0.169 nan 8.310 nan 0.000 0.477 21 T N 5.243 119.881 114.554 0.141 0.000 2.864 21 T HA 0.518 4.876 4.350 0.014 0.000 0.299 21 T C -1.495 173.413 174.700 0.347 0.000 1.011 21 T CA -0.299 61.892 62.100 0.152 0.000 0.975 21 T CB 0.238 69.159 68.868 0.088 0.000 0.962 21 T HN 0.516 nan 8.240 nan 0.000 0.448 22 W N 3.934 125.239 121.300 0.010 0.000 2.706 22 W HA 0.816 5.482 4.660 0.009 0.000 0.346 22 W C -0.791 175.712 176.519 -0.027 0.000 1.071 22 W CA -1.462 55.856 57.345 -0.045 0.000 1.206 22 W CB 1.193 30.579 29.460 -0.123 0.000 1.413 22 W HN 0.551 nan 8.180 nan 0.000 0.542 23 L N 0.058 121.395 121.223 0.190 0.000 2.671 23 L HA 0.706 5.055 4.340 0.014 0.000 0.259 23 L C -1.303 175.617 176.870 0.083 0.000 1.021 23 L CA -1.408 53.491 54.840 0.099 0.000 0.871 23 L CB 1.164 43.231 42.059 0.015 0.000 1.472 23 L HN 0.296 nan 8.230 nan 0.000 0.410 24 I N 1.733 122.331 120.570 0.045 0.000 2.412 24 I HA 0.626 4.805 4.170 0.014 0.000 0.296 24 I C -0.894 175.182 176.117 -0.068 0.000 0.987 24 I CA -0.535 60.795 61.300 0.050 0.000 1.180 24 I CB 1.705 39.739 38.000 0.056 0.000 1.340 24 I HN 0.417 nan 8.210 nan 0.000 0.455 25 L N 6.008 127.212 121.223 -0.031 0.000 2.441 25 L HA 0.427 4.775 4.340 0.014 0.000 0.270 25 L C -0.505 176.314 176.870 -0.085 0.000 0.973 25 L CA -0.763 53.920 54.840 -0.261 0.000 0.842 25 L CB 1.167 42.860 42.059 -0.610 0.000 1.239 25 L HN 0.663 nan 8.230 nan 0.000 0.406 26 H N 3.805 122.760 119.070 -0.192 0.000 2.692 26 H HA -0.222 4.343 4.556 0.016 0.000 0.316 26 H C -0.139 175.112 175.328 -0.129 0.000 1.176 26 H CA 0.956 56.862 56.048 -0.237 0.000 1.142 26 H CB -1.226 28.492 29.762 -0.074 0.000 1.475 26 H HN 0.792 nan 8.280 nan 0.000 0.423 27 Y N -3.246 117.126 120.300 0.119 0.000 4.798 27 Y HA -0.307 4.253 4.550 0.017 0.000 0.237 27 Y C 0.903 176.854 175.900 0.085 0.000 1.017 27 Y CA 1.442 59.605 58.100 0.105 0.000 2.010 27 Y CB -1.643 36.883 38.460 0.109 0.000 1.582 27 Y HN 0.357 nan 8.280 nan 0.000 0.621 28 K N 0.129 120.632 120.400 0.172 0.000 2.203 28 K HA 0.729 5.058 4.320 0.014 0.000 0.251 28 K C -0.335 176.235 176.600 -0.050 0.000 0.944 28 K CA -0.955 55.334 56.287 0.004 0.000 0.829 28 K CB 2.481 34.916 32.500 -0.109 0.000 1.125 28 K HN -0.159 nan 8.250 nan 0.000 0.430 29 V N 3.473 123.247 119.914 -0.234 0.000 2.394 29 V HA 0.294 4.423 4.120 0.014 0.000 0.282 29 V C -1.058 174.728 176.094 -0.513 0.000 1.031 29 V CA -0.696 61.442 62.300 -0.270 0.000 0.881 29 V CB 0.298 31.890 31.823 -0.386 0.000 0.982 29 V HN 0.559 nan 8.190 nan 0.000 0.451 30 Y N 1.784 121.893 120.300 -0.318 0.000 2.393 30 Y HA 0.484 5.046 4.550 0.020 0.000 0.341 30 Y C 0.084 175.769 175.900 -0.358 0.000 0.988 30 Y CA -1.307 56.622 58.100 -0.285 0.000 1.078 30 Y CB 1.526 39.868 38.460 -0.196 0.000 1.203 30 Y HN 0.568 nan 8.280 nan 0.000 0.453 31 D N 3.729 123.999 120.400 -0.217 0.000 2.443 31 D HA 0.247 4.896 4.640 0.014 0.000 0.221 31 D C -0.187 176.104 176.300 -0.014 0.000 1.097 31 D CA -0.036 53.865 54.000 -0.165 0.000 0.865 31 D CB 0.716 41.392 40.800 -0.207 0.000 1.034 31 D HN 0.658 nan 8.370 nan 0.000 0.511 32 L N 3.027 124.243 121.223 -0.013 0.000 2.700 32 L HA 0.079 4.427 4.340 0.014 0.000 0.234 32 L C 1.932 178.786 176.870 -0.027 0.000 1.156 32 L CA -0.131 54.618 54.840 -0.152 0.000 0.946 32 L CB -0.008 41.980 42.059 -0.117 0.000 1.216 32 L HN 0.291 nan 8.230 nan 0.000 0.493 33 T N 0.294 114.888 114.554 0.067 0.000 2.649 33 T HA -0.260 4.099 4.350 0.014 0.000 0.268 33 T C 1.750 176.486 174.700 0.060 0.000 1.036 33 T CA 1.721 63.871 62.100 0.084 0.000 1.157 33 T CB -0.098 68.849 68.868 0.132 0.000 0.861 33 T HN 0.376 nan 8.240 nan 0.000 0.445 34 K N -0.292 120.155 120.400 0.078 0.000 2.426 34 K HA 0.206 4.534 4.320 0.014 0.000 0.193 34 K C 1.596 178.267 176.600 0.117 0.000 1.028 34 K CA 0.178 56.527 56.287 0.103 0.000 1.047 34 K CB -0.016 32.579 32.500 0.158 0.000 0.821 34 K HN 0.385 nan 8.250 nan 0.000 0.513 35 F N 1.116 120.967 119.950 -0.166 0.000 2.698 35 F HA 0.104 4.640 4.527 0.014 0.000 0.295 35 F C 1.426 177.170 175.800 -0.093 0.000 1.124 35 F CA 0.089 57.964 58.000 -0.208 0.000 1.426 35 F CB 0.212 38.808 39.000 -0.672 0.000 1.120 35 F HN -0.147 nan 8.300 nan 0.000 0.583 36 L N 0.432 121.564 121.223 -0.151 0.000 2.034 36 L HA -0.298 4.051 4.340 0.014 0.000 0.217 36 L C 1.954 178.708 176.870 -0.192 0.000 1.077 36 L CA 1.962 56.700 54.840 -0.169 0.000 0.769 36 L CB -0.792 41.229 42.059 -0.063 0.000 0.890 36 L HN 0.214 nan 8.230 nan 0.000 0.435 37 E N -0.747 119.369 120.200 -0.140 0.000 2.427 37 E HA -0.113 4.245 4.350 0.014 0.000 0.196 37 E C 1.687 178.200 176.600 -0.145 0.000 1.028 37 E CA 0.292 56.627 56.400 -0.108 0.000 0.864 37 E CB 0.204 29.875 29.700 -0.049 0.000 0.813 37 E HN 0.459 nan 8.360 nan 0.000 0.514 38 E N -0.062 119.984 120.200 -0.256 0.000 2.431 38 E HA -0.020 4.338 4.350 0.014 0.000 0.200 38 E C 0.423 176.796 176.600 -0.379 0.000 0.995 38 E CA 0.069 56.331 56.400 -0.229 0.000 0.915 38 E CB -0.071 29.588 29.700 -0.068 0.000 0.930 38 E HN 0.353 nan 8.360 nan 0.000 0.496 39 H N 2.986 121.530 119.070 -0.877 0.000 3.145 39 H HA -0.008 4.547 4.556 -0.001 0.000 0.288 39 H C -1.575 173.621 175.328 -0.219 0.000 0.969 39 H CA -1.233 54.388 56.048 -0.712 0.000 1.444 39 H CB 1.129 30.493 29.762 -0.664 0.000 1.500 39 H HN -0.189 nan 8.280 nan 0.000 0.552 40 P HA -0.110 nan 4.420 nan 0.000 0.217 40 P C 1.260 178.299 177.300 -0.436 0.000 1.148 40 P CA 1.555 64.477 63.100 -0.296 0.000 0.828 40 P CB 0.065 31.678 31.700 -0.146 0.000 0.783 41 G N -1.701 106.543 108.800 -0.926 0.000 3.026 41 G HA2 0.384 4.353 3.960 0.014 0.000 0.208 41 G HA3 0.384 4.353 3.960 0.014 0.000 0.208 41 G C 0.593 175.351 174.900 -0.237 0.000 1.169 41 G CA 0.316 45.087 45.100 -0.549 0.000 0.788 41 G HN 0.574 nan 8.290 nan 0.000 0.533 42 G N 0.299 108.975 108.800 -0.207 0.000 2.707 42 G HA2 -0.120 3.848 3.960 0.014 0.000 0.686 42 G HA3 -0.120 3.848 3.960 0.014 0.000 0.686 42 G C 0.455 175.439 174.900 0.140 0.000 1.315 42 G CA 0.095 45.187 45.100 -0.014 0.000 0.832 42 G HN 0.501 nan 8.290 nan 0.000 0.573 43 E N -0.614 119.616 120.200 0.050 0.000 2.340 43 E HA 0.103 4.461 4.350 0.014 0.000 0.194 43 E C 1.498 178.118 176.600 0.034 0.000 0.996 43 E CA 0.794 57.214 56.400 0.034 0.000 0.869 43 E CB 0.120 29.812 29.700 -0.013 0.000 0.835 43 E HN 0.417 nan 8.360 nan 0.000 0.493 44 E N 1.645 121.866 120.200 0.035 0.000 2.106 44 E HA -0.151 4.208 4.350 0.014 0.000 0.192 44 E C 1.870 178.495 176.600 0.041 0.000 0.984 44 E CA 0.799 57.215 56.400 0.028 0.000 0.806 44 E CB -0.037 29.675 29.700 0.020 0.000 0.750 44 E HN 0.375 nan 8.360 nan 0.000 0.458 45 E N 0.561 120.804 120.200 0.072 0.000 2.110 45 E HA -0.105 4.253 4.350 0.014 0.000 0.193 45 E C 2.341 178.974 176.600 0.056 0.000 0.988 45 E CA 0.556 57.007 56.400 0.085 0.000 0.804 45 E CB -0.098 29.697 29.700 0.159 0.000 0.745 45 E HN 0.319 nan 8.360 nan 0.000 0.458 46 L N -0.004 121.237 121.223 0.030 0.000 2.068 46 L HA -0.042 4.307 4.340 0.014 0.000 0.204 46 L C 2.643 179.512 176.870 -0.001 0.000 1.076 46 L CA 0.747 55.575 54.840 -0.020 0.000 0.753 46 L CB -0.396 41.618 42.059 -0.076 0.000 0.910 46 L HN -0.006 nan 8.230 nan 0.000 0.439 47 R N 0.510 121.014 120.500 0.006 0.000 2.091 47 R HA -0.173 4.175 4.340 0.014 0.000 0.238 47 R C 2.117 178.423 176.300 0.011 0.000 1.136 47 R CA 1.440 57.544 56.100 0.008 0.000 0.959 47 R CB -0.285 30.018 30.300 0.005 0.000 0.856 47 R HN 0.449 nan 8.270 nan 0.000 0.437 48 E N 0.174 120.383 120.200 0.014 0.000 2.204 48 E HA -0.174 4.184 4.350 0.014 0.000 0.195 48 E C 1.712 178.321 176.600 0.016 0.000 0.990 48 E CA 0.780 57.189 56.400 0.015 0.000 0.821 48 E CB 0.152 29.864 29.700 0.018 0.000 0.750 48 E HN 0.296 nan 8.360 nan 0.000 0.477 49 Q N -0.507 119.303 119.800 0.017 0.000 2.356 49 Q HA 0.202 4.551 4.340 0.014 0.000 0.205 49 Q C 0.301 176.314 176.000 0.022 0.000 0.901 49 Q CA 0.051 55.864 55.803 0.016 0.000 0.938 49 Q CB 0.572 29.317 28.738 0.011 0.000 1.081 49 Q HN 0.094 nan 8.270 nan 0.000 0.517 50 A N 0.439 123.274 122.820 0.025 0.000 2.565 50 A HA 0.347 4.676 4.320 0.014 0.000 0.237 50 A C 1.311 178.925 177.584 0.050 0.000 1.053 50 A CA 1.170 53.233 52.037 0.044 0.000 0.755 50 A CB -0.302 18.720 19.000 0.036 0.000 0.980 50 A HN 0.544 nan 8.150 nan 0.000 0.506 51 G N 0.930 109.783 108.800 0.087 0.000 2.176 51 G HA2 0.131 4.100 3.960 0.014 0.000 0.253 51 G HA3 0.131 4.100 3.960 0.014 0.000 0.253 51 G C 0.906 175.857 174.900 0.086 0.000 0.979 51 G CA 0.722 45.874 45.100 0.087 0.000 0.641 51 G HN 2.249 nan 8.290 nan 0.000 0.530 52 G N -1.230 107.613 108.800 0.072 0.000 2.975 52 G HA2 0.535 4.504 3.960 0.014 0.000 0.291 52 G HA3 0.535 4.504 3.960 0.014 0.000 0.291 52 G C -1.793 173.132 174.900 0.042 0.000 1.334 52 G CA 0.241 45.377 45.100 0.060 0.000 0.843 52 G HN 0.208 nan 8.290 nan 0.000 0.548 53 D N 0.416 120.830 120.400 0.024 0.000 2.316 53 D HA 0.499 5.147 4.640 0.014 0.000 0.245 53 D C 0.525 176.802 176.300 -0.038 0.000 1.171 53 D CA -0.076 53.915 54.000 -0.016 0.000 0.856 53 D CB 1.511 42.301 40.800 -0.017 0.000 1.090 53 D HN 0.429 nan 8.370 nan 0.000 0.476 54 A N 3.097 125.873 122.820 -0.073 0.000 2.594 54 A HA 0.139 4.467 4.320 0.014 0.000 0.287 54 A C 1.646 179.186 177.584 -0.073 0.000 1.227 54 A CA -0.250 51.755 52.037 -0.054 0.000 0.952 54 A CB 0.131 19.104 19.000 -0.045 0.000 1.161 54 A HN 0.543 nan 8.150 nan 0.000 0.524 55 T N 0.451 114.908 114.554 -0.161 0.000 2.684 55 T HA -0.194 4.165 4.350 0.014 0.000 0.267 55 T C 1.672 176.329 174.700 -0.072 0.000 1.036 55 T CA 2.064 64.016 62.100 -0.248 0.000 1.148 55 T CB -0.156 68.438 68.868 -0.458 0.000 0.863 55 T HN 0.685 nan 8.240 nan 0.000 0.436 56 E N 1.108 121.281 120.200 -0.045 0.000 2.077 56 E HA -0.140 4.218 4.350 0.014 0.000 0.193 56 E C 2.247 178.877 176.600 0.050 0.000 0.989 56 E CA 1.293 57.698 56.400 0.008 0.000 0.800 56 E CB -0.262 29.440 29.700 0.002 0.000 0.746 56 E HN 0.521 nan 8.360 nan 0.000 0.452 57 N N 0.427 119.163 118.700 0.059 0.000 2.166 57 N HA -0.158 4.591 4.740 0.014 0.000 0.186 57 N C 1.510 177.107 175.510 0.146 0.000 1.019 57 N CA 0.855 53.956 53.050 0.083 0.000 0.856 57 N CB -0.293 38.241 38.487 0.078 0.000 0.993 57 N HN 0.100 nan 8.380 nan 0.000 0.426 58 F N 1.799 121.756 119.950 0.012 0.000 2.134 58 F HA -0.080 4.452 4.527 0.008 0.000 0.299 58 F C 2.016 177.916 175.800 0.166 0.000 1.097 58 F CA 1.290 59.328 58.000 0.064 0.000 1.264 58 F CB 0.088 39.019 39.000 -0.115 0.000 1.001 58 F HN -0.041 nan 8.300 nan 0.000 0.479 59 E N -0.155 120.133 120.200 0.147 0.000 2.216 59 E HA -0.178 4.180 4.350 0.014 0.000 0.192 59 E C 1.919 178.526 176.600 0.011 0.000 0.988 59 E CA 0.909 57.350 56.400 0.070 0.000 0.834 59 E CB -0.676 29.110 29.700 0.144 0.000 0.772 59 E HN 0.520 nan 8.360 nan 0.000 0.479 60 D N 0.923 121.337 120.400 0.023 0.000 2.178 60 D HA -0.123 4.526 4.640 0.014 0.000 0.201 60 D C 1.904 178.185 176.300 -0.032 0.000 0.980 60 D CA 1.390 55.392 54.000 0.003 0.000 0.842 60 D CB 0.465 41.275 40.800 0.016 0.000 0.948 60 D HN 0.144 nan 8.370 nan 0.000 0.472 61 V N -2.548 117.331 119.914 -0.058 0.000 2.951 61 V HA 0.269 4.397 4.120 0.014 0.000 0.255 61 V C 1.356 177.330 176.094 -0.200 0.000 1.088 61 V CA 0.777 62.999 62.300 -0.130 0.000 1.109 61 V CB -0.604 31.117 31.823 -0.169 0.000 0.724 61 V HN 0.248 nan 8.190 nan 0.000 0.471 62 G N 0.855 109.547 108.800 -0.180 0.000 2.473 62 G HA2 -0.242 3.727 3.960 0.014 0.000 0.289 62 G HA3 -0.242 3.727 3.960 0.014 0.000 0.289 62 G C -0.309 174.452 174.900 -0.233 0.000 1.084 62 G CA 0.327 45.329 45.100 -0.163 0.000 1.215 62 G HN 0.853 nan 8.290 nan 0.000 0.527 63 H N 0.646 119.505 119.070 -0.351 0.000 2.871 63 H HA 0.432 4.993 4.556 0.008 0.000 0.355 63 H C 1.564 176.820 175.328 -0.120 0.000 1.092 63 H CA 0.965 56.844 56.048 -0.282 0.000 1.420 63 H CB 0.801 30.254 29.762 -0.515 0.000 1.400 63 H HN 0.680 nan 8.280 nan 0.000 0.604 64 S N 1.093 116.820 115.700 0.045 0.000 2.617 64 S HA 0.008 4.486 4.470 0.014 0.000 0.259 64 S C 1.312 175.963 174.600 0.084 0.000 1.301 64 S CA -0.218 58.010 58.200 0.046 0.000 0.984 64 S CB 0.936 64.158 63.200 0.036 0.000 0.954 64 S HN 0.693 nan 8.310 nan 0.000 0.572 65 T N 1.068 115.659 114.554 0.061 0.000 2.788 65 T HA -0.097 4.262 4.350 0.014 0.000 0.268 65 T C 1.176 175.921 174.700 0.074 0.000 1.044 65 T CA 1.622 63.760 62.100 0.064 0.000 1.139 65 T CB -0.602 68.291 68.868 0.041 0.000 0.867 65 T HN 0.628 nan 8.240 nan 0.000 0.454 66 D N 1.279 121.721 120.400 0.071 0.000 2.144 66 D HA -0.013 4.635 4.640 0.014 0.000 0.199 66 D C 2.375 178.739 176.300 0.107 0.000 0.984 66 D CA 1.154 55.199 54.000 0.075 0.000 0.834 66 D CB -0.271 40.570 40.800 0.068 0.000 0.955 66 D HN 0.411 nan 8.370 nan 0.000 0.465 67 A N 1.188 124.099 122.820 0.150 0.000 1.930 67 A HA -0.167 4.162 4.320 0.014 0.000 0.217 67 A C 2.198 179.898 177.584 0.194 0.000 1.175 67 A CA 1.093 53.260 52.037 0.217 0.000 0.627 67 A CB -0.375 18.827 19.000 0.337 0.000 0.815 67 A HN 0.116 nan 8.150 nan 0.000 0.443 68 R N -0.569 120.045 120.500 0.191 0.000 2.092 68 R HA -0.058 4.291 4.340 0.014 0.000 0.231 68 R C 2.025 178.383 176.300 0.098 0.000 1.119 68 R CA 1.181 57.390 56.100 0.181 0.000 0.970 68 R CB -0.185 30.225 30.300 0.183 0.000 0.864 68 R HN 0.436 nan 8.270 nan 0.000 0.440 69 E N 0.817 121.059 120.200 0.070 0.000 2.072 69 E HA -0.168 4.190 4.350 0.014 0.000 0.191 69 E C 1.948 178.547 176.600 -0.002 0.000 0.985 69 E CA 0.853 57.270 56.400 0.029 0.000 0.801 69 E CB -0.142 29.571 29.700 0.022 0.000 0.750 69 E HN 0.145 nan 8.360 nan 0.000 0.452 70 L N 1.345 122.575 121.223 0.012 0.000 2.093 70 L HA -0.137 4.211 4.340 0.014 0.000 0.208 70 L C 2.331 179.144 176.870 -0.095 0.000 1.085 70 L CA 2.086 56.900 54.840 -0.043 0.000 0.755 70 L CB -0.791 41.286 42.059 0.031 0.000 0.904 70 L HN 0.073 nan 8.230 nan 0.000 0.435 71 S N -0.845 114.862 115.700 0.011 0.000 2.400 71 S HA -0.268 4.210 4.470 0.014 0.000 0.232 71 S C 1.950 176.648 174.600 0.164 0.000 1.025 71 S CA 1.369 59.627 58.200 0.097 0.000 0.993 71 S CB -0.729 62.453 63.200 -0.030 0.000 0.808 71 S HN 0.590 nan 8.310 nan 0.000 0.478 72 K N 1.112 121.534 120.400 0.037 0.000 2.211 72 K HA -0.092 4.236 4.320 0.014 0.000 0.204 72 K C 2.417 178.912 176.600 -0.174 0.000 1.047 72 K CA 1.633 57.900 56.287 -0.033 0.000 0.935 72 K CB -0.711 31.757 32.500 -0.053 0.000 0.728 72 K HN 0.807 nan 8.250 nan 0.000 0.452 73 T N -1.531 112.819 114.554 -0.340 0.000 3.035 73 T HA -0.071 4.287 4.350 0.014 0.000 0.268 73 T C 1.268 175.629 174.700 -0.565 0.000 1.109 73 T CA 0.686 62.482 62.100 -0.506 0.000 1.119 73 T CB -0.186 68.265 68.868 -0.696 0.000 0.900 73 T HN 0.026 nan 8.240 nan 0.000 0.503 74 F N 0.846 120.740 119.950 -0.093 0.000 2.695 74 F HA 0.511 5.050 4.527 0.020 0.000 0.303 74 F C 0.800 176.454 175.800 -0.242 0.000 1.091 74 F CA -1.796 56.141 58.000 -0.104 0.000 1.300 74 F CB -0.279 38.700 39.000 -0.034 0.000 1.071 74 F HN 0.128 nan 8.300 nan 0.000 0.578 75 I N 2.620 123.031 120.570 -0.265 0.000 2.618 75 I HA -0.029 4.149 4.170 0.014 0.000 0.284 75 I C 1.359 177.253 176.117 -0.371 0.000 1.146 75 I CA 0.328 61.303 61.300 -0.543 0.000 1.425 75 I CB 0.761 38.435 38.000 -0.545 0.000 1.383 75 I HN 0.175 nan 8.210 nan 0.000 0.562 76 I N 2.190 122.502 120.570 -0.429 0.000 4.227 76 I HA 0.600 4.778 4.170 0.014 0.000 0.334 76 I C 0.688 176.688 176.117 -0.194 0.000 1.341 76 I CA -0.119 60.984 61.300 -0.328 0.000 1.123 76 I CB 0.509 38.218 38.000 -0.485 0.000 1.097 76 I HN 0.656 nan 8.210 nan 0.000 0.399 77 G N 0.813 109.475 108.800 -0.231 0.000 2.336 77 G HA2 0.328 4.296 3.960 0.014 0.000 0.286 77 G HA3 0.328 4.296 3.960 0.014 0.000 0.286 77 G C -1.914 172.904 174.900 -0.137 0.000 1.269 77 G CA -0.643 44.387 45.100 -0.117 0.000 0.873 77 G HN 0.192 nan 8.290 nan 0.000 0.494 78 E N -1.237 118.913 120.200 -0.085 0.000 2.392 78 E HA 0.563 4.921 4.350 0.014 0.000 0.269 78 E C -1.148 175.611 176.600 0.266 0.000 0.924 78 E CA -0.976 55.449 56.400 0.041 0.000 0.784 78 E CB 2.866 32.571 29.700 0.008 0.000 1.292 78 E HN 0.432 nan 8.360 nan 0.000 0.447 79 L N 2.330 123.734 121.223 0.301 0.000 2.367 79 L HA 0.089 4.437 4.340 0.014 0.000 0.275 79 L C 0.034 177.105 176.870 0.335 0.000 1.129 79 L CA 0.041 55.077 54.840 0.328 0.000 0.839 79 L CB 0.277 42.525 42.059 0.315 0.000 1.133 79 L HN 0.519 nan 8.230 nan 0.000 0.453 80 H N 6.864 126.066 119.070 0.220 0.000 3.094 80 H HA 0.016 4.580 4.556 0.013 0.000 0.320 80 H C -1.834 173.437 175.328 -0.095 0.000 1.000 80 H CA -0.926 55.139 56.048 0.029 0.000 1.413 80 H CB 1.048 30.830 29.762 0.033 0.000 1.405 80 H HN 0.540 nan 8.280 nan 0.000 0.586 81 P HA -0.157 nan 4.420 nan 0.000 0.217 81 P C 0.896 178.209 177.300 0.020 0.000 1.148 81 P CA 1.394 64.384 63.100 -0.182 0.000 0.828 81 P CB 0.355 31.844 31.700 -0.351 0.000 0.783 82 D N -1.163 119.403 120.400 0.276 0.000 2.264 82 D HA -0.115 4.534 4.640 0.014 0.000 0.208 82 D C 1.128 177.456 176.300 0.047 0.000 0.966 82 D CA 1.088 55.153 54.000 0.109 0.000 0.864 82 D CB -0.561 40.241 40.800 0.004 0.000 0.933 82 D HN 0.183 nan 8.370 nan 0.000 0.499 83 D N -0.199 120.249 120.400 0.081 0.000 2.349 83 D HA 0.075 4.723 4.640 0.014 0.000 0.214 83 D C 0.762 177.105 176.300 0.070 0.000 1.063 83 D CA 0.018 54.059 54.000 0.069 0.000 0.847 83 D CB 0.592 41.454 40.800 0.104 0.000 0.933 83 D HN 0.179 nan 8.370 nan 0.000 0.513 84 R N 0.000 120.506 120.500 0.010 0.000 2.786 84 R HA 0.000 4.348 4.340 0.014 0.000 0.208 84 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 84 R CB 0.000 30.086 30.300 -0.356 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535