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 1dsf_1_H DATA FIRST_RESID 3 DATA SEQUENCE QLVESGGGLV KPGGSLKLSc AASGFIFSDN YMYWVRQTPE KCLEWVATID DATA SEQUENCE GGTYIDYSDS VKGRFTISRD NAKNNLYLQL RSEDTGMYYc GRSPIYYFTY DATA SEQUENCE WGQGTLVTVS A 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.165 176.000 0.276 0.000 1.003 3 Q CA 0.000 55.929 55.803 0.210 0.000 1.022 3 Q CB 0.000 28.818 28.738 0.133 0.000 1.108 4 L N 3.568 124.922 121.223 0.217 0.000 2.376 4 L HA 0.861 5.201 4.340 0.000 0.000 0.275 4 L C -0.846 176.117 176.870 0.155 0.000 0.987 4 L CA -1.162 53.800 54.840 0.203 0.000 0.828 4 L CB 2.155 44.335 42.059 0.201 0.000 1.249 4 L HN 0.383 nan 8.230 nan 0.000 0.409 5 V N 2.226 122.211 119.914 0.119 0.000 2.443 5 V HA 0.355 4.476 4.120 0.000 0.000 0.293 5 V C -0.492 175.672 176.094 0.117 0.000 1.021 5 V CA -0.715 61.651 62.300 0.110 0.000 0.848 5 V CB 1.900 33.770 31.823 0.079 0.000 0.998 5 V HN 0.654 nan 8.190 nan 0.000 0.424 6 E N 2.713 123.003 120.200 0.151 0.000 2.231 6 E HA 0.743 5.094 4.350 0.000 0.000 0.277 6 E C -0.069 176.619 176.600 0.146 0.000 0.999 6 E CA -0.239 56.284 56.400 0.204 0.000 0.827 6 E CB 1.753 31.620 29.700 0.278 0.000 1.101 6 E HN 0.848 nan 8.360 nan 0.000 0.393 7 S N 0.244 116.028 115.700 0.140 0.000 2.638 7 S HA 0.773 5.243 4.470 0.000 0.000 0.274 7 S C 0.656 175.285 174.600 0.049 0.000 1.157 7 S CA -0.332 57.915 58.200 0.079 0.000 0.826 7 S CB 1.622 64.861 63.200 0.064 0.000 1.139 7 S HN 0.939 nan 8.310 nan 0.000 0.474 8 G N -0.336 108.469 108.800 0.009 0.000 2.232 8 G HA2 0.013 3.973 3.960 0.000 0.000 0.226 8 G HA3 0.013 3.973 3.960 0.000 0.000 0.226 8 G C 0.644 175.496 174.900 -0.079 0.000 0.996 8 G CA 0.062 45.142 45.100 -0.034 0.000 0.626 8 G HN 1.584 nan 8.290 nan 0.000 0.509 9 G N 0.092 108.849 108.800 -0.071 0.000 2.527 9 G HA2 0.710 4.670 3.960 0.000 0.000 0.248 9 G HA3 0.710 4.670 3.960 0.000 0.000 0.248 9 G C 0.488 175.348 174.900 -0.066 0.000 1.231 9 G CA 0.754 45.796 45.100 -0.097 0.000 0.838 9 G HN 1.550 nan 8.290 nan 0.000 0.570 10 G N -0.614 108.142 108.800 -0.073 0.000 2.494 10 G HA2 0.502 4.462 3.960 0.000 0.000 0.308 10 G HA3 0.502 4.462 3.960 0.000 0.000 0.308 10 G C -1.753 173.122 174.900 -0.041 0.000 1.263 10 G CA -0.755 44.317 45.100 -0.046 0.000 0.840 10 G HN 1.067 nan 8.290 nan 0.000 0.479 11 L N 1.242 122.448 121.223 -0.029 0.000 2.272 11 L HA 0.781 5.121 4.340 0.000 0.000 0.289 11 L C 0.209 177.063 176.870 -0.027 0.000 1.032 11 L CA -0.548 54.279 54.840 -0.021 0.000 0.810 11 L CB 1.237 43.290 42.059 -0.011 0.000 1.205 11 L HN 0.925 nan 8.230 nan 0.000 0.422 12 V N 1.683 121.581 119.914 -0.028 0.000 3.164 12 V HA 0.750 4.870 4.120 0.000 0.000 0.313 12 V C -0.794 175.290 176.094 -0.017 0.000 1.188 12 V CA -1.023 61.259 62.300 -0.030 0.000 1.058 12 V CB 1.928 33.724 31.823 -0.046 0.000 1.110 12 V HN 0.602 nan 8.190 nan 0.000 0.453 13 K N 0.504 120.894 120.400 -0.015 0.000 2.166 13 K HA 0.610 4.930 4.320 0.000 0.000 0.245 13 K C -2.877 173.720 176.600 -0.004 0.000 0.967 13 K CA -2.420 53.862 56.287 -0.007 0.000 0.863 13 K CB 1.131 33.626 32.500 -0.008 0.000 1.107 13 K HN 0.494 nan 8.250 nan 0.000 0.436 14 P HA -0.012 nan 4.420 nan 0.000 0.261 14 P C 0.565 177.867 177.300 0.003 0.000 1.183 14 P CA 1.112 64.217 63.100 0.008 0.000 0.761 14 P CB 0.243 31.949 31.700 0.009 0.000 0.785 15 G N 1.879 110.683 108.800 0.007 0.000 2.176 15 G HA2 -0.131 3.829 3.960 0.000 0.000 0.232 15 G HA3 -0.131 3.829 3.960 0.000 0.000 0.232 15 G C 0.599 175.496 174.900 -0.006 0.000 0.986 15 G CA -0.278 44.823 45.100 0.002 0.000 0.643 15 G HN 0.868 nan 8.290 nan 0.000 0.522 16 G N -0.411 108.383 108.800 -0.011 0.000 2.621 16 G HA2 0.589 4.550 3.960 0.000 0.000 0.271 16 G HA3 0.589 4.550 3.960 0.000 0.000 0.271 16 G C -0.049 174.827 174.900 -0.041 0.000 1.236 16 G CA 0.667 45.750 45.100 -0.028 0.000 0.958 16 G HN 0.886 nan 8.290 nan 0.000 0.512 17 S N -1.318 114.343 115.700 -0.065 0.000 2.542 17 S HA 0.690 5.160 4.470 0.000 0.000 0.293 17 S C -1.285 173.237 174.600 -0.130 0.000 1.089 17 S CA -0.362 57.780 58.200 -0.096 0.000 0.961 17 S CB 1.777 64.927 63.200 -0.082 0.000 1.062 17 S HN 0.599 nan 8.310 nan 0.000 0.483 18 L N 2.228 123.335 121.223 -0.193 0.000 2.545 18 L HA 0.557 4.897 4.340 0.000 0.000 0.258 18 L C -1.454 175.254 176.870 -0.271 0.000 0.942 18 L CA -0.254 54.457 54.840 -0.215 0.000 0.855 18 L CB 1.897 43.806 42.059 -0.249 0.000 1.374 18 L HN 0.607 nan 8.230 nan 0.000 0.411 19 K N 3.962 124.233 120.400 -0.214 0.000 2.394 19 K HA 0.596 4.916 4.320 0.000 0.000 0.260 19 K C -1.506 174.986 176.600 -0.180 0.000 0.967 19 K CA -0.702 55.462 56.287 -0.205 0.000 0.855 19 K CB 1.085 33.505 32.500 -0.132 0.000 1.101 19 K HN 0.489 nan 8.250 nan 0.000 0.433 20 L N 2.049 123.103 121.223 -0.281 0.000 2.357 20 L HA 0.400 4.740 4.340 0.000 0.000 0.273 20 L C -0.077 176.812 176.870 0.031 0.000 1.080 20 L CA 0.106 54.806 54.840 -0.234 0.000 0.803 20 L CB 1.709 43.405 42.059 -0.605 0.000 1.174 20 L HN 0.550 nan 8.230 nan 0.000 0.443 21 S N 0.608 116.416 115.700 0.181 0.000 2.526 21 S HA 0.577 5.048 4.470 0.000 0.000 0.293 21 S C -1.262 173.522 174.600 0.306 0.000 1.092 21 S CA -0.566 57.791 58.200 0.261 0.000 0.980 21 S CB 1.720 65.038 63.200 0.197 0.000 1.048 21 S HN 0.707 nan 8.310 nan 0.000 0.483 22 c N 3.596 122.320 118.600 0.206 0.000 2.383 22 c HA 0.825 5.395 4.570 0.000 0.000 0.330 22 c C 0.032 174.116 174.090 -0.011 0.000 1.168 22 c CA -0.449 55.949 56.329 0.114 0.000 1.374 22 c CB -0.998 41.504 42.510 -0.014 0.000 2.014 22 c HN 0.954 nan 8.230 nan 0.000 0.439 23 A N 4.768 127.580 122.820 -0.013 0.000 2.290 23 A HA 0.820 5.141 4.320 0.000 0.000 0.310 23 A C 0.278 177.815 177.584 -0.078 0.000 1.202 23 A CA 0.116 52.095 52.037 -0.097 0.000 0.837 23 A CB 0.715 19.675 19.000 -0.066 0.000 1.139 23 A HN 1.752 nan 8.150 nan 0.000 0.509 24 A N 2.070 124.750 122.820 -0.234 0.000 2.295 24 A HA 0.875 5.195 4.320 0.000 0.000 0.318 24 A C 0.220 177.597 177.584 -0.345 0.000 1.134 24 A CA 0.162 52.063 52.037 -0.226 0.000 0.827 24 A CB 0.612 19.325 19.000 -0.478 0.000 1.136 24 A HN 2.280 nan 8.150 nan 0.000 0.493 25 S N -0.730 114.789 115.700 -0.303 0.000 2.578 25 S HA 0.587 5.057 4.470 0.000 0.000 0.285 25 S C 0.193 174.739 174.600 -0.089 0.000 1.126 25 S CA 0.212 58.270 58.200 -0.236 0.000 0.878 25 S CB 0.791 63.931 63.200 -0.100 0.000 1.091 25 S HN 2.688 nan 8.310 nan 0.000 0.450 26 G N 0.751 109.497 108.800 -0.090 0.000 2.175 26 G HA2 -0.067 3.894 3.960 0.000 0.000 0.244 26 G HA3 -0.067 3.894 3.960 0.000 0.000 0.244 26 G C -0.214 174.781 174.900 0.159 0.000 0.982 26 G CA 0.543 45.676 45.100 0.054 0.000 0.641 26 G HN 2.048 nan 8.290 nan 0.000 0.527 27 F N -2.135 117.828 119.950 0.022 0.000 2.685 27 F HA 0.792 5.319 4.527 -0.000 0.000 0.315 27 F C 0.563 176.422 175.800 0.098 0.000 1.126 27 F CA -1.830 56.199 58.000 0.049 0.000 0.950 27 F CB 0.170 39.192 39.000 0.037 0.000 1.360 27 F HN -0.139 nan 8.300 nan 0.000 0.469 28 I N 1.240 121.986 120.570 0.294 0.000 2.916 28 I HA -0.100 4.070 4.170 0.000 0.000 0.267 28 I C 1.719 177.988 176.117 0.253 0.000 1.263 28 I CA 1.049 62.469 61.300 0.201 0.000 1.471 28 I CB -1.692 36.435 38.000 0.212 0.000 1.089 28 I HN 0.903 nan 8.210 nan 0.000 0.468 29 F N 1.455 121.514 119.950 0.180 0.000 2.595 29 F HA -0.504 4.023 4.527 -0.000 0.000 0.647 29 F C 2.405 178.288 175.800 0.140 0.000 0.489 29 F CA 2.365 60.462 58.000 0.162 0.000 0.686 29 F CB -1.318 37.602 39.000 -0.133 0.000 1.598 29 F HN 0.221 nan 8.300 nan 0.000 0.257 30 S N 0.052 115.839 115.700 0.144 0.000 2.595 30 S HA -0.009 4.462 4.470 0.000 0.000 0.235 30 S C 0.627 175.223 174.600 -0.008 0.000 0.974 30 S CA 0.992 59.201 58.200 0.016 0.000 0.942 30 S CB -0.547 62.701 63.200 0.080 0.000 0.766 30 S HN 0.708 nan 8.310 nan 0.000 0.536 31 D N 0.074 120.505 120.400 0.053 0.000 2.891 31 D HA 0.302 4.943 4.640 0.000 0.000 0.312 31 D C -0.544 175.745 176.300 -0.018 0.000 1.354 31 D CA -0.552 53.441 54.000 -0.012 0.000 0.838 31 D CB -0.591 40.262 40.800 0.089 0.000 1.117 31 D HN 0.188 nan 8.370 nan 0.000 0.473 32 N N 0.307 118.991 118.700 -0.027 0.000 2.336 32 N HA 0.136 4.877 4.740 0.000 0.000 0.290 32 N C -1.361 174.113 175.510 -0.060 0.000 1.058 32 N CA -0.488 52.558 53.050 -0.006 0.000 0.865 32 N CB 1.676 40.181 38.487 0.030 0.000 1.581 32 N HN -0.017 nan 8.380 nan 0.000 0.480 33 Y N 1.318 121.473 120.300 -0.243 0.000 2.336 33 Y HA 0.289 4.839 4.550 0.000 0.000 0.331 33 Y C 0.703 176.299 175.900 -0.507 0.000 1.211 33 Y CA 0.150 58.020 58.100 -0.383 0.000 1.346 33 Y CB 0.682 38.897 38.460 -0.409 0.000 1.271 33 Y HN 0.295 nan 8.280 nan 0.000 0.538 34 M N 3.417 122.709 119.600 -0.512 0.000 2.598 34 M HA 0.406 4.886 4.480 0.000 0.000 0.317 34 M C -1.345 174.603 176.300 -0.587 0.000 1.179 34 M CA -1.058 53.988 55.300 -0.422 0.000 0.936 34 M CB 1.601 34.030 32.600 -0.285 0.000 1.713 34 M HN 0.568 nan 8.290 nan 0.000 0.460 35 Y N -1.178 119.051 120.300 -0.118 0.000 2.615 35 Y HA 0.544 5.094 4.550 0.000 0.000 0.341 35 Y C -1.345 174.400 175.900 -0.258 0.000 1.089 35 Y CA -0.788 57.315 58.100 0.004 0.000 1.049 35 Y CB 1.760 40.379 38.460 0.264 0.000 1.296 35 Y HN 0.653 nan 8.280 nan 0.000 0.470 36 W N 1.297 122.778 121.300 0.302 0.000 2.619 36 W HA 0.766 5.426 4.660 0.001 0.000 0.327 36 W C -1.575 175.016 176.519 0.120 0.000 1.027 36 W CA -0.672 56.791 57.345 0.198 0.000 1.233 36 W CB 1.982 31.555 29.460 0.189 0.000 1.370 36 W HN 0.172 nan 8.180 nan 0.000 0.453 37 V N 4.234 124.320 119.914 0.287 0.000 2.789 37 V HA 0.617 4.737 4.120 0.000 0.000 0.311 37 V C -0.340 175.833 176.094 0.131 0.000 1.073 37 V CA -1.342 61.021 62.300 0.105 0.000 0.921 37 V CB 2.062 33.767 31.823 -0.195 0.000 1.009 37 V HN 0.555 nan 8.190 nan 0.000 0.426 38 R N 2.757 123.225 120.500 -0.053 0.000 2.740 38 R HA 0.765 5.106 4.340 0.000 0.000 0.282 38 R C -0.995 175.321 176.300 0.026 0.000 0.969 38 R CA -0.842 55.135 56.100 -0.205 0.000 0.918 38 R CB 2.336 32.154 30.300 -0.804 0.000 1.175 38 R HN 0.689 nan 8.270 nan 0.000 0.464 39 Q N 2.096 121.962 119.800 0.110 0.000 2.322 39 Q HA 0.233 4.573 4.340 0.000 0.000 0.265 39 Q C -0.673 175.370 176.000 0.073 0.000 0.985 39 Q CA -0.677 55.204 55.803 0.130 0.000 0.849 39 Q CB 1.906 30.786 28.738 0.236 0.000 1.274 39 Q HN 0.826 nan 8.270 nan 0.000 0.449 40 T N 0.680 115.265 114.554 0.052 0.000 2.816 40 T HA 0.307 4.657 4.350 0.000 0.000 0.282 40 T C -1.876 172.855 174.700 0.052 0.000 0.993 40 T CA -1.445 60.685 62.100 0.049 0.000 0.994 40 T CB 0.671 69.562 68.868 0.040 0.000 1.025 40 T HN 0.453 nan 8.240 nan 0.000 0.529 41 P HA -0.011 nan 4.420 nan 0.000 0.223 41 P C 0.786 178.107 177.300 0.034 0.000 1.144 41 P CA 0.803 63.929 63.100 0.043 0.000 0.783 41 P CB -0.009 31.715 31.700 0.039 0.000 0.771 42 E N -0.976 119.243 120.200 0.031 0.000 2.502 42 E HA 0.034 4.384 4.350 0.000 0.000 0.194 42 E C 0.686 177.299 176.600 0.021 0.000 1.062 42 E CA 0.216 56.631 56.400 0.024 0.000 0.867 42 E CB -0.241 29.472 29.700 0.022 0.000 0.888 42 E HN 0.089 nan 8.360 nan 0.000 0.510 43 K N -1.796 118.620 120.400 0.027 0.000 3.533 43 K HA -0.156 4.164 4.320 0.000 0.000 0.289 43 K C -0.513 176.097 176.600 0.017 0.000 1.317 43 K CA 0.531 56.831 56.287 0.022 0.000 0.967 43 K CB -2.278 30.226 32.500 0.007 0.000 1.323 43 K HN 0.216 nan 8.250 nan 0.000 0.477 44 C N 1.646 120.960 119.300 0.023 0.000 2.652 44 C HA 0.316 4.777 4.460 0.000 0.000 0.412 44 C C 1.006 176.016 174.990 0.034 0.000 1.294 44 C CA -0.577 58.455 59.018 0.023 0.000 2.127 44 C CB -0.300 27.456 27.740 0.026 0.000 2.691 44 C HN 0.221 nan 8.230 nan 0.000 0.615 45 L N 2.761 124.005 121.223 0.034 0.000 2.295 45 L HA 0.456 4.796 4.340 0.000 0.000 0.285 45 L C 0.087 176.994 176.870 0.062 0.000 1.035 45 L CA 0.176 55.049 54.840 0.055 0.000 0.806 45 L CB 0.788 42.877 42.059 0.050 0.000 1.214 45 L HN 0.711 nan 8.230 nan 0.000 0.426 46 E N 2.567 122.806 120.200 0.065 0.000 2.216 46 E HA 0.116 4.467 4.350 0.000 0.000 0.260 46 E C -1.462 175.218 176.600 0.133 0.000 0.880 46 E CA -0.724 55.733 56.400 0.095 0.000 0.765 46 E CB 2.049 31.781 29.700 0.053 0.000 1.174 46 E HN 0.430 nan 8.360 nan 0.000 0.417 47 W N 4.792 126.095 121.300 0.006 0.000 2.210 47 W HA 0.119 4.780 4.660 0.000 0.000 0.330 47 W C -0.265 176.337 176.519 0.139 0.000 1.334 47 W CA 0.072 57.453 57.345 0.059 0.000 1.227 47 W CB 0.642 30.204 29.460 0.170 0.000 1.178 47 W HN 0.323 nan 8.180 nan 0.000 0.560 48 V N 4.916 124.602 119.914 -0.381 0.000 2.627 48 V HA 0.440 4.560 4.120 0.000 0.000 0.239 48 V C 0.887 176.526 176.094 -0.758 0.000 1.077 48 V CA 1.106 63.186 62.300 -0.367 0.000 1.103 48 V CB -0.654 31.243 31.823 0.123 0.000 0.802 48 V HN 0.779 nan 8.190 nan 0.000 0.482 49 A N -1.236 121.171 122.820 -0.688 0.000 2.586 49 A HA 0.725 5.045 4.320 0.000 0.000 0.290 49 A C -0.841 176.813 177.584 0.117 0.000 1.086 49 A CA -0.263 51.483 52.037 -0.486 0.000 0.665 49 A CB 1.555 20.396 19.000 -0.264 0.000 1.279 49 A HN 0.062 nan 8.150 nan 0.000 0.423 50 T N 0.659 115.284 114.554 0.119 0.000 2.916 50 T HA 0.694 5.044 4.350 0.000 0.000 0.305 50 T C -0.527 174.047 174.700 -0.209 0.000 1.119 50 T CA -0.122 62.054 62.100 0.126 0.000 1.008 50 T CB 1.368 70.497 68.868 0.436 0.000 1.129 50 T HN 0.908 nan 8.240 nan 0.000 0.480 51 I N 0.975 121.346 120.570 -0.332 0.000 3.550 51 I HA 0.499 4.670 4.170 0.000 0.000 0.307 51 I C -1.188 174.563 176.117 -0.609 0.000 1.178 51 I CA -1.177 59.895 61.300 -0.381 0.000 1.001 51 I CB 2.107 39.956 38.000 -0.251 0.000 1.360 51 I HN 0.733 nan 8.210 nan 0.000 0.477 52 D N 0.873 120.943 120.400 -0.551 0.000 2.177 52 D HA 0.378 5.018 4.640 0.000 0.000 0.247 52 D C 0.465 176.636 176.300 -0.214 0.000 1.063 52 D CA 0.324 54.151 54.000 -0.289 0.000 0.867 52 D CB 1.762 42.471 40.800 -0.151 0.000 1.168 52 D HN 0.925 nan 8.370 nan 0.000 0.445 53 G N 1.741 110.445 108.800 -0.160 0.000 2.217 53 G HA2 -0.210 3.751 3.960 0.000 0.000 0.246 53 G HA3 -0.210 3.751 3.960 0.000 0.000 0.246 53 G C 1.128 175.977 174.900 -0.085 0.000 0.990 53 G CA 0.362 45.407 45.100 -0.092 0.000 0.627 53 G HN 1.675 nan 8.290 nan 0.000 0.522 54 G N -0.632 108.086 108.800 -0.138 0.000 2.203 54 G HA2 -0.081 3.879 3.960 0.000 0.000 0.263 54 G HA3 -0.081 3.879 3.960 0.000 0.000 0.263 54 G C 1.469 176.327 174.900 -0.069 0.000 1.012 54 G CA 2.172 47.206 45.100 -0.109 0.000 0.749 54 G HN 2.198 nan 8.290 nan 0.000 0.512 55 T N -3.757 110.762 114.554 -0.059 0.000 3.023 55 T HA 0.272 4.622 4.350 0.000 0.000 0.266 55 T C 0.753 175.487 174.700 0.056 0.000 1.093 55 T CA 1.398 63.497 62.100 -0.002 0.000 1.129 55 T CB 0.295 69.166 68.868 0.005 0.000 0.899 55 T HN 1.149 nan 8.240 nan 0.000 0.491 56 Y N 0.118 120.345 120.300 -0.122 0.000 2.477 56 Y HA 0.700 5.250 4.550 0.000 0.000 0.347 56 Y C -1.604 174.221 175.900 -0.126 0.000 0.981 56 Y CA -2.351 55.693 58.100 -0.093 0.000 1.033 56 Y CB 1.451 39.862 38.460 -0.081 0.000 1.245 56 Y HN 0.086 nan 8.280 nan 0.000 0.455 57 I N 4.568 124.617 120.570 -0.869 0.000 2.913 57 I HA 0.374 4.544 4.170 0.000 0.000 0.302 57 I C -1.653 173.963 176.117 -0.834 0.000 1.246 57 I CA -0.769 60.086 61.300 -0.742 0.000 1.010 57 I CB 2.495 40.279 38.000 -0.361 0.000 1.259 57 I HN 0.603 nan 8.210 nan 0.000 0.434 58 D N 2.280 122.344 120.400 -0.559 0.000 2.661 58 D HA 0.513 5.153 4.640 0.000 0.000 0.228 58 D C -1.829 174.342 176.300 -0.216 0.000 1.210 58 D CA -0.173 53.741 54.000 -0.143 0.000 0.826 58 D CB 2.159 43.080 40.800 0.200 0.000 1.542 58 D HN 0.220 nan 8.370 nan 0.000 0.447 59 Y N -0.383 119.935 120.300 0.031 0.000 2.634 59 Y HA 0.421 4.971 4.550 0.001 0.000 0.340 59 Y C 0.652 176.389 175.900 -0.273 0.000 1.058 59 Y CA -0.930 57.014 58.100 -0.259 0.000 1.081 59 Y CB 1.697 40.074 38.460 -0.138 0.000 1.295 59 Y HN 0.237 nan 8.280 nan 0.000 0.487 60 S N -0.114 115.412 115.700 -0.290 0.000 2.584 60 S HA 0.139 4.609 4.470 0.000 0.000 0.273 60 S C 0.343 174.954 174.600 0.018 0.000 1.311 60 S CA -0.607 57.573 58.200 -0.034 0.000 1.034 60 S CB 0.885 64.049 63.200 -0.062 0.000 0.939 60 S HN 0.700 nan 8.310 nan 0.000 0.513 61 D N 2.169 122.613 120.400 0.073 0.000 2.133 61 D HA -0.146 4.495 4.640 0.000 0.000 0.195 61 D C 2.048 178.318 176.300 -0.049 0.000 0.997 61 D CA 1.984 55.999 54.000 0.025 0.000 0.840 61 D CB -0.543 40.286 40.800 0.048 0.000 0.947 61 D HN 0.790 nan 8.370 nan 0.000 0.452 62 S N -0.006 115.657 115.700 -0.063 0.000 2.500 62 S HA -0.052 4.418 4.470 0.000 0.000 0.239 62 S C 1.919 176.374 174.600 -0.241 0.000 0.989 62 S CA 0.316 58.447 58.200 -0.116 0.000 0.951 62 S CB 0.152 63.299 63.200 -0.089 0.000 0.759 62 S HN 0.080 nan 8.310 nan 0.000 0.523 63 V N 0.367 120.110 119.914 -0.284 0.000 3.455 63 V HA 0.185 4.305 4.120 0.000 0.000 0.250 63 V C 0.631 176.493 176.094 -0.386 0.000 1.230 63 V CA -0.039 61.960 62.300 -0.503 0.000 1.105 63 V CB -0.034 31.495 31.823 -0.491 0.000 0.850 63 V HN 0.316 nan 8.190 nan 0.000 0.461 64 K N 0.642 120.885 120.400 -0.262 0.000 2.550 64 K HA 0.190 4.510 4.320 0.000 0.000 0.280 64 K C 1.388 177.817 176.600 -0.286 0.000 0.987 64 K CA 1.090 57.188 56.287 -0.314 0.000 1.048 64 K CB 0.042 32.459 32.500 -0.139 0.000 0.879 64 K HN 0.416 nan 8.250 nan 0.000 0.491 65 G N 2.915 111.508 108.800 -0.345 0.000 2.550 65 G HA2 -0.407 3.553 3.960 0.000 0.000 0.233 65 G HA3 -0.407 3.553 3.960 0.000 0.000 0.233 65 G C 1.090 175.904 174.900 -0.145 0.000 1.170 65 G CA 0.586 45.563 45.100 -0.205 0.000 0.693 65 G HN 0.673 nan 8.290 nan 0.000 0.512 66 R N -0.671 119.756 120.500 -0.122 0.000 2.093 66 R HA 0.318 4.658 4.340 0.000 0.000 0.224 66 R C 0.633 177.087 176.300 0.256 0.000 1.101 66 R CA 0.830 56.945 56.100 0.025 0.000 0.979 66 R CB -0.018 30.269 30.300 -0.022 0.000 0.877 66 R HN 0.315 nan 8.270 nan 0.000 0.441 67 F N 0.213 120.043 119.950 -0.201 0.000 2.470 67 F HA 0.399 4.926 4.527 0.000 0.000 0.329 67 F C 0.136 175.843 175.800 -0.154 0.000 1.072 67 F CA -1.220 56.697 58.000 -0.137 0.000 0.989 67 F CB 1.989 40.965 39.000 -0.040 0.000 1.193 67 F HN -0.298 nan 8.300 nan 0.000 0.481 68 T N 3.827 118.473 114.554 0.154 0.000 3.031 68 T HA 0.445 4.795 4.350 0.000 0.000 0.305 68 T C -0.771 174.068 174.700 0.232 0.000 0.985 68 T CA -0.370 61.849 62.100 0.198 0.000 1.008 68 T CB 1.285 70.189 68.868 0.060 0.000 1.005 68 T HN 0.473 nan 8.240 nan 0.000 0.444 69 I N 3.513 124.292 120.570 0.349 0.000 2.460 69 I HA 0.752 4.922 4.170 0.000 0.000 0.298 69 I C -0.494 175.737 176.117 0.191 0.000 0.989 69 I CA -0.211 61.229 61.300 0.233 0.000 1.173 69 I CB 1.117 39.209 38.000 0.153 0.000 1.338 69 I HN 0.793 nan 8.210 nan 0.000 0.456 70 S N 6.261 122.108 115.700 0.245 0.000 2.535 70 S HA 0.470 4.940 4.470 0.000 0.000 0.272 70 S C -0.922 173.853 174.600 0.292 0.000 1.149 70 S CA -1.099 57.235 58.200 0.224 0.000 0.888 70 S CB 1.598 64.929 63.200 0.217 0.000 1.110 70 S HN 0.794 nan 8.310 nan 0.000 0.463 71 R N 1.546 122.161 120.500 0.191 0.000 2.666 71 R HA 0.471 4.811 4.340 0.000 0.000 0.275 71 R C -1.310 175.145 176.300 0.259 0.000 1.266 71 R CA -0.585 55.636 56.100 0.203 0.000 1.401 71 R CB -0.167 30.172 30.300 0.066 0.000 1.145 71 R HN 0.487 nan 8.270 nan 0.000 0.581 72 D N 1.529 122.173 120.400 0.407 0.000 2.433 72 D HA 0.080 4.721 4.640 0.000 0.000 0.255 72 D C -0.565 175.924 176.300 0.313 0.000 1.226 72 D CA -0.361 53.861 54.000 0.371 0.000 1.015 72 D CB 0.894 41.942 40.800 0.413 0.000 1.091 72 D HN 0.517 nan 8.370 nan 0.000 0.527 73 N N -0.648 118.181 118.700 0.215 0.000 2.491 73 N HA 0.404 5.145 4.740 0.000 0.000 0.274 73 N C -0.531 175.047 175.510 0.113 0.000 1.023 73 N CA -0.362 52.771 53.050 0.138 0.000 0.902 73 N CB 1.237 39.782 38.487 0.096 0.000 1.267 73 N HN 0.321 nan 8.380 nan 0.000 0.503 74 A N 3.084 125.970 122.820 0.109 0.000 1.999 74 A HA 0.289 4.610 4.320 0.000 0.000 0.200 74 A C 0.294 177.889 177.584 0.018 0.000 1.363 74 A CA 0.561 52.646 52.037 0.079 0.000 0.844 74 A CB 0.483 19.562 19.000 0.131 0.000 0.954 74 A HN 0.454 nan 8.150 nan 0.000 0.481 75 K N 0.305 120.690 120.400 -0.025 0.000 2.323 75 K HA 0.094 4.414 4.320 0.000 0.000 0.360 75 K C -1.509 174.950 176.600 -0.236 0.000 1.549 75 K CA -0.155 56.072 56.287 -0.100 0.000 1.091 75 K CB -0.773 31.677 32.500 -0.083 0.000 1.414 75 K HN 0.282 nan 8.250 nan 0.000 0.485 76 N N 1.212 119.703 118.700 -0.349 0.000 2.671 76 N HA -0.226 4.515 4.740 0.000 0.000 0.261 76 N C -1.303 173.655 175.510 -0.920 0.000 1.053 76 N CA 1.154 53.673 53.050 -0.884 0.000 0.732 76 N CB -0.890 37.076 38.487 -0.868 0.000 0.887 76 N HN 0.625 nan 8.380 nan 0.000 0.546 77 N N -0.063 118.315 118.700 -0.536 0.000 2.272 77 N HA 0.618 5.358 4.740 0.000 0.000 0.305 77 N C -1.006 174.329 175.510 -0.292 0.000 1.103 77 N CA -0.783 52.002 53.050 -0.441 0.000 0.791 77 N CB 1.935 40.111 38.487 -0.518 0.000 1.356 77 N HN 0.064 nan 8.380 nan 0.000 0.486 78 L N 2.794 123.840 121.223 -0.295 0.000 2.346 78 L HA 0.557 4.897 4.340 0.000 0.000 0.276 78 L C -1.555 175.228 176.870 -0.145 0.000 1.006 78 L CA -0.547 54.261 54.840 -0.054 0.000 0.817 78 L CB 0.916 43.033 42.059 0.097 0.000 1.272 78 L HN 0.660 nan 8.230 nan 0.000 0.421 79 Y N 4.115 124.649 120.300 0.390 0.000 2.570 79 Y HA 0.616 5.166 4.550 0.001 0.000 0.345 79 Y C -0.623 175.386 175.900 0.182 0.000 1.014 79 Y CA -0.970 57.295 58.100 0.275 0.000 1.063 79 Y CB 2.075 40.604 38.460 0.115 0.000 1.272 79 Y HN 0.408 nan 8.280 nan 0.000 0.477 80 L N 2.605 123.827 121.223 -0.001 0.000 2.504 80 L HA 0.467 4.807 4.340 0.000 0.000 0.265 80 L C -1.099 175.549 176.870 -0.371 0.000 0.975 80 L CA -0.541 54.065 54.840 -0.389 0.000 0.864 80 L CB 1.426 42.742 42.059 -1.239 0.000 1.212 80 L HN 0.704 nan 8.230 nan 0.000 0.416 81 Q N 4.240 123.895 119.800 -0.241 0.000 2.230 81 Q HA 0.858 5.198 4.340 0.000 0.000 0.248 81 Q C -1.795 173.967 176.000 -0.396 0.000 0.915 81 Q CA -0.091 55.559 55.803 -0.255 0.000 0.900 81 Q CB 1.378 30.033 28.738 -0.137 0.000 1.229 81 Q HN 0.710 nan 8.270 nan 0.000 0.439 82 L N 3.242 124.506 121.223 0.068 0.000 2.705 82 L HA 0.484 4.824 4.340 0.000 0.000 0.260 82 L C -0.787 176.118 176.870 0.058 0.000 0.921 82 L CA -0.600 54.293 54.840 0.089 0.000 0.948 82 L CB 2.031 44.117 42.059 0.045 0.000 1.427 82 L HN 0.697 nan 8.230 nan 0.000 0.432 83 R N 0.255 120.796 120.500 0.069 0.000 2.782 83 R HA 0.437 4.778 4.340 0.000 0.000 0.258 83 R C 1.037 177.369 176.300 0.053 0.000 1.055 83 R CA -0.237 55.889 56.100 0.042 0.000 1.065 83 R CB 1.726 32.041 30.300 0.024 0.000 1.172 83 R HN 0.741 nan 8.270 nan 0.000 0.510 84 S N -0.206 115.517 115.700 0.039 0.000 2.402 84 S HA -0.198 4.273 4.470 0.000 0.000 0.229 84 S C 1.588 176.220 174.600 0.054 0.000 1.021 84 S CA 1.209 59.434 58.200 0.042 0.000 0.974 84 S CB -0.198 63.020 63.200 0.029 0.000 0.800 84 S HN 0.770 nan 8.310 nan 0.000 0.484 85 E N 1.371 121.599 120.200 0.046 0.000 2.396 85 E HA -0.205 4.145 4.350 0.000 0.000 0.200 85 E C 0.366 177.012 176.600 0.078 0.000 1.023 85 E CA 1.228 57.656 56.400 0.046 0.000 0.857 85 E CB -0.224 29.489 29.700 0.022 0.000 0.775 85 E HN 0.560 nan 8.360 nan 0.000 0.525 86 D N 0.988 121.459 120.400 0.118 0.000 2.339 86 D HA -0.032 4.608 4.640 0.000 0.000 0.217 86 D C 0.415 176.877 176.300 0.270 0.000 1.050 86 D CA 0.458 54.594 54.000 0.225 0.000 0.856 86 D CB 0.206 41.189 40.800 0.305 0.000 0.922 86 D HN 0.200 nan 8.370 nan 0.000 0.518 87 T N -1.050 113.605 114.554 0.169 0.000 2.916 87 T HA 0.493 4.843 4.350 0.000 0.000 0.303 87 T C 0.599 175.406 174.700 0.177 0.000 1.025 87 T CA -0.159 62.037 62.100 0.159 0.000 1.142 87 T CB 1.737 70.661 68.868 0.093 0.000 0.947 87 T HN 0.160 nan 8.240 nan 0.000 0.544 88 G N 1.906 110.835 108.800 0.215 0.000 2.324 88 G HA2 0.398 4.358 3.960 0.000 0.000 0.293 88 G HA3 0.398 4.358 3.960 0.000 0.000 0.293 88 G C -1.525 173.506 174.900 0.218 0.000 1.297 88 G CA -0.902 44.298 45.100 0.167 0.000 0.853 88 G HN 0.959 nan 8.290 nan 0.000 0.535 89 M N 0.828 120.498 119.600 0.118 0.000 2.080 89 M HA 0.720 5.200 4.480 0.000 0.000 0.350 89 M C -1.552 174.751 176.300 0.005 0.000 1.173 89 M CA -0.919 54.402 55.300 0.035 0.000 1.052 89 M CB 0.314 32.863 32.600 -0.084 0.000 1.577 89 M HN 0.388 nan 8.290 nan 0.000 0.455 90 Y N 4.985 125.238 120.300 -0.079 0.000 2.313 90 Y HA 0.480 5.030 4.550 0.000 0.000 0.332 90 Y C -1.103 174.834 175.900 0.062 0.000 1.071 90 Y CA -0.019 58.148 58.100 0.111 0.000 1.169 90 Y CB 0.704 39.264 38.460 0.167 0.000 1.192 90 Y HN 0.572 nan 8.280 nan 0.000 0.487 91 Y N 1.370 121.955 120.300 0.475 0.000 2.485 91 Y HA 0.557 5.107 4.550 0.000 0.000 0.345 91 Y C 0.109 176.081 175.900 0.121 0.000 0.998 91 Y CA -1.400 56.903 58.100 0.339 0.000 1.059 91 Y CB 1.305 40.004 38.460 0.399 0.000 1.234 91 Y HN 0.690 nan 8.280 nan 0.000 0.461 92 c N -0.111 118.478 118.600 -0.018 0.000 2.349 92 c HA 1.064 5.634 4.570 0.000 0.000 0.361 92 c C 0.499 174.490 174.090 -0.166 0.000 1.189 92 c CA -0.525 55.486 56.329 -0.529 0.000 2.155 92 c CB 0.763 42.768 42.510 -0.842 0.000 2.336 92 c HN 1.077 nan 8.230 nan 0.000 0.540 93 G N 0.622 109.318 108.800 -0.172 0.000 2.682 93 G HA2 0.862 4.822 3.960 0.000 0.000 0.290 93 G HA3 0.862 4.822 3.960 0.000 0.000 0.290 93 G C -1.586 173.369 174.900 0.091 0.000 1.425 93 G CA -1.025 44.002 45.100 -0.121 0.000 0.807 93 G HN 1.220 nan 8.290 nan 0.000 0.482 94 R N -1.692 118.874 120.500 0.109 0.000 2.764 94 R HA 0.821 5.161 4.340 0.000 0.000 0.270 94 R C -1.269 175.142 176.300 0.185 0.000 1.014 94 R CA -0.722 55.476 56.100 0.163 0.000 0.904 94 R CB 1.909 32.187 30.300 -0.037 0.000 1.236 94 R HN 1.078 nan 8.270 nan 0.000 0.466 95 S N 0.695 116.517 115.700 0.203 0.000 2.614 95 S HA 0.505 4.975 4.470 0.000 0.000 0.275 95 S C -2.817 171.819 174.600 0.060 0.000 1.161 95 S CA -1.383 56.878 58.200 0.102 0.000 0.969 95 S CB 2.128 65.347 63.200 0.032 0.000 1.059 95 S HN 0.586 nan 8.310 nan 0.000 0.482 96 P HA 0.146 nan 4.420 nan 0.000 0.267 96 P C 0.668 177.929 177.300 -0.065 0.000 1.205 96 P CA -0.434 62.724 63.100 0.097 0.000 0.765 96 P CB 0.521 32.411 31.700 0.316 0.000 0.828 97 I N 2.507 122.931 120.570 -0.244 0.000 2.439 97 I HA -0.196 3.974 4.170 0.000 0.000 0.251 97 I C 1.605 177.442 176.117 -0.467 0.000 1.139 97 I CA 1.565 62.616 61.300 -0.415 0.000 1.438 97 I CB -0.930 36.752 38.000 -0.529 0.000 1.085 97 I HN 0.327 nan 8.210 nan 0.000 0.427 98 Y N -1.476 118.650 120.300 -0.290 0.000 2.544 98 Y HA -0.097 4.454 4.550 0.001 0.000 0.286 98 Y C 1.775 177.342 175.900 -0.554 0.000 1.141 98 Y CA 0.531 58.327 58.100 -0.507 0.000 1.299 98 Y CB -0.562 37.410 38.460 -0.813 0.000 1.030 98 Y HN 0.127 nan 8.280 nan 0.000 0.543 99 Y N -2.509 117.835 120.300 0.074 0.000 2.697 99 Y HA 0.162 4.712 4.550 -0.000 0.000 0.268 99 Y C 0.907 176.792 175.900 -0.025 0.000 1.092 99 Y CA -1.503 56.618 58.100 0.035 0.000 1.304 99 Y CB -1.098 37.395 38.460 0.054 0.000 1.446 99 Y HN -0.140 nan 8.280 nan 0.000 0.491 100 F N 1.945 121.366 119.950 -0.881 0.000 2.029 100 F HA -0.190 4.338 4.527 0.000 0.000 0.356 100 F C 1.289 176.852 175.800 -0.394 0.000 1.187 100 F CA 0.776 58.328 58.000 -0.747 0.000 1.304 100 F CB -2.139 36.245 39.000 -1.027 0.000 1.658 100 F HN 0.018 nan 8.300 nan 0.000 0.678 101 T N -1.923 112.498 114.554 -0.221 0.000 2.788 101 T HA -0.160 4.191 4.350 0.000 0.000 0.268 101 T C 0.151 174.524 174.700 -0.546 0.000 1.044 101 T CA 1.348 63.215 62.100 -0.387 0.000 1.139 101 T CB -0.271 68.288 68.868 -0.515 0.000 0.867 101 T HN 0.316 nan 8.240 nan 0.000 0.454 102 Y N -1.476 118.869 120.300 0.075 0.000 2.512 102 Y HA 0.541 5.091 4.550 0.000 0.000 0.348 102 Y C -1.041 174.956 175.900 0.162 0.000 0.990 102 Y CA -2.138 56.058 58.100 0.161 0.000 1.033 102 Y CB 1.343 39.805 38.460 0.003 0.000 1.259 102 Y HN 0.046 nan 8.280 nan 0.000 0.461 103 W N 0.313 121.693 121.300 0.132 0.000 2.799 103 W HA 0.744 5.403 4.660 -0.000 0.000 0.349 103 W C 0.341 176.937 176.519 0.128 0.000 1.100 103 W CA -1.383 56.010 57.345 0.079 0.000 1.174 103 W CB 1.108 30.520 29.460 -0.080 0.000 1.427 103 W HN 0.692 nan 8.180 nan 0.000 0.547 104 G N 0.191 109.247 108.800 0.426 0.000 2.509 104 G HA2 0.348 4.308 3.960 0.000 0.000 0.269 104 G HA3 0.348 4.308 3.960 0.000 0.000 0.269 104 G C 0.265 175.425 174.900 0.435 0.000 1.416 104 G CA -0.370 44.938 45.100 0.346 0.000 1.052 104 G HN 0.565 nan 8.290 nan 0.000 0.542 105 Q N -1.587 118.412 119.800 0.330 0.000 2.354 105 Q HA 0.427 4.768 4.340 0.000 0.000 0.203 105 Q C 1.000 177.173 176.000 0.287 0.000 0.933 105 Q CA 0.453 56.437 55.803 0.302 0.000 0.901 105 Q CB 0.221 29.067 28.738 0.180 0.000 1.007 105 Q HN 1.357 nan 8.270 nan 0.000 0.495 106 G N -0.379 108.512 108.800 0.152 0.000 2.650 106 G HA2 -0.006 3.954 3.960 0.000 0.000 0.686 106 G HA3 -0.006 3.954 3.960 0.000 0.000 0.686 106 G C -0.966 173.896 174.900 -0.063 0.000 1.205 106 G CA -0.360 44.586 45.100 -0.257 0.000 0.781 106 G HN 0.190 nan 8.290 nan 0.000 0.648 107 T N 0.652 115.178 114.554 -0.045 0.000 2.991 107 T HA 0.549 4.900 4.350 0.000 0.000 0.303 107 T C -0.499 174.218 174.700 0.029 0.000 1.015 107 T CA -0.394 61.722 62.100 0.027 0.000 1.007 107 T CB 1.116 70.030 68.868 0.077 0.000 1.034 107 T HN 1.394 nan 8.240 nan 0.000 0.446 108 L N 5.942 127.175 121.223 0.017 0.000 2.350 108 L HA 0.833 5.173 4.340 0.000 0.000 0.275 108 L C -0.599 176.281 176.870 0.016 0.000 1.099 108 L CA -0.178 54.687 54.840 0.041 0.000 0.808 108 L CB 1.436 43.513 42.059 0.030 0.000 1.149 108 L HN 0.457 nan 8.230 nan 0.000 0.442 109 V N 4.302 124.240 119.914 0.040 0.000 2.525 109 V HA 0.648 4.769 4.120 0.000 0.000 0.299 109 V C -0.822 175.289 176.094 0.029 0.000 1.034 109 V CA 0.035 62.318 62.300 -0.029 0.000 0.863 109 V CB 2.041 33.753 31.823 -0.186 0.000 0.999 109 V HN 0.902 nan 8.190 nan 0.000 0.423 110 T N 6.428 120.987 114.554 0.009 0.000 2.815 110 T HA 0.500 4.850 4.350 0.000 0.000 0.289 110 T C -0.551 174.157 174.700 0.013 0.000 1.000 110 T CA -0.328 61.787 62.100 0.025 0.000 0.958 110 T CB 1.367 70.248 68.868 0.022 0.000 0.944 110 T HN 0.603 nan 8.240 nan 0.000 0.442 111 V N 4.363 124.293 119.914 0.027 0.000 2.304 111 V HA 0.688 4.809 4.120 0.000 0.000 0.269 111 V C 0.085 176.191 176.094 0.021 0.000 1.036 111 V CA -0.518 61.794 62.300 0.021 0.000 0.840 111 V CB -0.018 31.827 31.823 0.036 0.000 1.036 111 V HN 1.090 nan 8.190 nan 0.000 0.466 112 S N 3.035 118.742 115.700 0.012 0.000 2.587 112 S HA 0.915 5.385 4.470 0.000 0.000 0.269 112 S C -0.331 174.272 174.600 0.006 0.000 1.154 112 S CA -0.142 58.064 58.200 0.011 0.000 0.824 112 S CB 1.661 64.869 63.200 0.014 0.000 1.118 112 S HN 2.345 nan 8.310 nan 0.000 0.462 113 A N 0.000 122.824 122.820 0.006 0.000 2.254 113 A HA 0.000 4.320 4.320 0.000 0.000 0.244 113 A CA 0.000 52.039 52.037 0.003 0.000 0.836 113 A CB 0.000 19.001 19.000 0.002 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486