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 2f51_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDPIVHFNGT HEALLNRIKE APGLVLVDFF ATWCGPCQRL GQILPSIAEA DATA SEQUENCE NKDVTFIKVD VDKNGNAADA YGVSSIPALF FVKKEGNEIK TLDQFVGADV DATA SEQUENCE SRIKADIEKF K 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.014 0.000 1.055 2 S CA 0.000 58.207 58.200 0.012 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 D N 2.132 122.548 120.400 0.027 0.000 2.358 3 D HA 0.367 5.008 4.640 0.001 0.000 0.258 3 D C -0.991 175.320 176.300 0.017 0.000 1.223 3 D CA -1.564 52.459 54.000 0.038 0.000 0.886 3 D CB 1.170 42.026 40.800 0.094 0.000 1.120 3 D HN 0.381 nan 8.370 nan 0.000 0.482 4 P HA 0.131 nan 4.420 nan 0.000 0.249 4 P C -0.057 177.218 177.300 -0.042 0.000 1.229 4 P CA -0.006 63.080 63.100 -0.024 0.000 0.788 4 P CB 0.381 32.047 31.700 -0.057 0.000 1.072 5 I N 0.466 120.979 120.570 -0.096 0.000 2.441 5 I HA 0.186 4.356 4.170 0.001 0.000 0.295 5 I C 0.206 176.126 176.117 -0.328 0.000 0.994 5 I CA -1.312 59.857 61.300 -0.218 0.000 1.144 5 I CB 2.219 40.000 38.000 -0.365 0.000 1.314 5 I HN -0.351 nan 8.210 nan 0.000 0.445 6 V N 6.080 125.852 119.914 -0.238 0.000 2.432 6 V HA 0.165 4.286 4.120 0.001 0.000 0.271 6 V C 0.195 176.126 176.094 -0.272 0.000 1.046 6 V CA -0.474 61.727 62.300 -0.166 0.000 0.945 6 V CB 0.179 31.981 31.823 -0.036 0.000 0.992 6 V HN 0.515 nan 8.190 nan 0.000 0.471 7 H N 5.462 124.570 119.070 0.063 0.000 2.685 7 H HA 0.260 4.816 4.556 -0.000 0.000 0.286 7 H C -0.553 174.831 175.328 0.093 0.000 1.102 7 H CA -0.323 55.771 56.048 0.078 0.000 1.254 7 H CB 0.920 30.709 29.762 0.045 0.000 1.397 7 H HN 0.602 nan 8.280 nan 0.000 0.473 8 F N 4.198 124.177 119.950 0.049 0.000 2.404 8 F HA 0.280 4.805 4.527 -0.003 0.000 0.345 8 F C -0.405 175.403 175.800 0.014 0.000 1.110 8 F CA -0.538 57.464 58.000 0.002 0.000 1.130 8 F CB 0.729 39.687 39.000 -0.070 0.000 1.129 8 F HN 0.333 nan 8.300 nan 0.000 0.500 9 N N 4.065 122.184 118.700 -0.968 0.000 2.295 9 N HA 0.704 5.444 4.740 0.001 0.000 0.293 9 N C -0.537 174.319 175.510 -1.091 0.000 1.040 9 N CA -0.452 52.149 53.050 -0.749 0.000 0.840 9 N CB 1.926 40.221 38.487 -0.320 0.000 1.468 9 N HN 1.001 nan 8.380 nan 0.000 0.478 10 G N -0.214 108.230 108.800 -0.594 0.000 2.341 10 G HA2 0.117 4.077 3.960 0.001 0.000 0.293 10 G HA3 0.117 4.077 3.960 0.001 0.000 0.293 10 G C -0.703 174.315 174.900 0.196 0.000 1.298 10 G CA -0.679 44.286 45.100 -0.225 0.000 0.868 10 G HN 0.508 nan 8.290 nan 0.000 0.540 11 T N -2.359 112.327 114.554 0.219 0.000 2.788 11 T HA 0.314 4.665 4.350 0.001 0.000 0.287 11 T C 1.374 176.258 174.700 0.307 0.000 1.007 11 T CA 0.712 62.950 62.100 0.232 0.000 1.005 11 T CB 1.157 70.120 68.868 0.158 0.000 1.012 11 T HN 0.810 nan 8.240 nan 0.000 0.530 12 H N 0.283 119.455 119.070 0.170 0.000 2.319 12 H HA -0.172 4.386 4.556 0.003 0.000 0.297 12 H C 2.033 177.423 175.328 0.104 0.000 1.097 12 H CA 2.533 58.670 56.048 0.149 0.000 1.285 12 H CB -0.027 29.798 29.762 0.104 0.000 1.368 12 H HN 0.948 nan 8.280 nan 0.000 0.495 13 E N 0.227 120.453 120.200 0.043 0.000 2.110 13 E HA -0.138 4.213 4.350 0.001 0.000 0.193 13 E C 2.324 178.916 176.600 -0.013 0.000 0.988 13 E CA 0.989 57.371 56.400 -0.030 0.000 0.804 13 E CB -0.144 29.583 29.700 0.046 0.000 0.745 13 E HN 0.533 nan 8.360 nan 0.000 0.458 14 A N 0.898 123.775 122.820 0.095 0.000 1.969 14 A HA -0.125 4.195 4.320 0.001 0.000 0.218 14 A C 2.095 179.760 177.584 0.135 0.000 1.169 14 A CA 1.113 53.257 52.037 0.178 0.000 0.635 14 A CB -0.532 18.644 19.000 0.293 0.000 0.810 14 A HN 0.393 nan 8.150 nan 0.000 0.445 15 L N -0.012 121.178 121.223 -0.055 0.000 2.027 15 L HA -0.078 4.262 4.340 0.001 0.000 0.206 15 L C 2.274 178.931 176.870 -0.355 0.000 1.074 15 L CA 1.645 56.121 54.840 -0.606 0.000 0.745 15 L CB -0.610 41.065 42.059 -0.640 0.000 0.898 15 L HN 0.403 nan 8.230 nan 0.000 0.433 16 L N -0.452 120.610 121.223 -0.269 0.000 2.012 16 L HA -0.269 4.071 4.340 0.001 0.000 0.210 16 L C 2.377 179.167 176.870 -0.133 0.000 1.073 16 L CA 2.017 56.733 54.840 -0.207 0.000 0.748 16 L CB -0.932 40.978 42.059 -0.247 0.000 0.891 16 L HN 0.500 nan 8.230 nan 0.000 0.431 17 N N 0.096 118.741 118.700 -0.093 0.000 2.104 17 N HA -0.263 4.477 4.740 0.001 0.000 0.190 17 N C 2.038 177.523 175.510 -0.041 0.000 1.024 17 N CA 1.106 54.129 53.050 -0.045 0.000 0.853 17 N CB 0.063 38.545 38.487 -0.007 0.000 1.008 17 N HN 0.047 nan 8.380 nan 0.000 0.424 18 R N 0.869 121.339 120.500 -0.051 0.000 2.075 18 R HA 0.063 4.403 4.340 0.001 0.000 0.232 18 R C 1.896 178.143 176.300 -0.089 0.000 1.126 18 R CA 1.174 57.248 56.100 -0.044 0.000 0.963 18 R CB -0.561 29.723 30.300 -0.027 0.000 0.858 18 R HN 0.367 nan 8.270 nan 0.000 0.435 19 I N 0.722 121.209 120.570 -0.139 0.000 2.226 19 I HA -0.279 3.892 4.170 0.001 0.000 0.245 19 I C 1.839 177.908 176.117 -0.080 0.000 1.100 19 I CA 1.494 62.720 61.300 -0.124 0.000 1.374 19 I CB -0.234 37.686 38.000 -0.133 0.000 1.057 19 I HN 0.142 nan 8.210 nan 0.000 0.413 20 K N 0.640 120.999 120.400 -0.068 0.000 2.439 20 K HA -0.112 4.208 4.320 0.001 0.000 0.197 20 K C 1.577 178.156 176.600 -0.034 0.000 1.041 20 K CA 0.847 57.105 56.287 -0.048 0.000 0.970 20 K CB -0.076 32.398 32.500 -0.043 0.000 0.773 20 K HN 0.471 nan 8.250 nan 0.000 0.479 21 E N 0.889 121.070 120.200 -0.032 0.000 2.371 21 E HA 0.021 4.371 4.350 0.001 0.000 0.194 21 E C 0.331 176.918 176.600 -0.021 0.000 1.012 21 E CA -0.202 56.187 56.400 -0.019 0.000 0.860 21 E CB 0.239 29.934 29.700 -0.009 0.000 0.811 21 E HN 0.196 nan 8.360 nan 0.000 0.502 22 A N 2.443 125.243 122.820 -0.033 0.000 2.462 22 A HA 0.092 4.412 4.320 0.001 0.000 0.243 22 A C -1.392 176.178 177.584 -0.024 0.000 1.076 22 A CA -0.970 51.047 52.037 -0.033 0.000 0.773 22 A CB 0.044 19.011 19.000 -0.055 0.000 1.010 22 A HN -0.014 nan 8.150 nan 0.000 0.493 23 P HA 0.126 nan 4.420 nan 0.000 0.231 23 P C 0.788 178.083 177.300 -0.008 0.000 1.168 23 P CA 1.525 64.621 63.100 -0.008 0.000 0.779 23 P CB 0.416 32.116 31.700 0.001 0.000 0.844 24 G N -0.503 108.288 108.800 -0.014 0.000 3.000 24 G HA2 0.376 4.337 3.960 0.001 0.000 0.170 24 G HA3 0.376 4.337 3.960 0.001 0.000 0.170 24 G C -1.393 173.494 174.900 -0.022 0.000 1.160 24 G CA -0.445 44.649 45.100 -0.010 0.000 0.945 24 G HN 0.164 nan 8.290 nan 0.000 0.593 25 L N 0.985 122.204 121.223 -0.007 0.000 2.485 25 L HA 0.523 4.864 4.340 0.001 0.000 0.275 25 L C -0.247 176.577 176.870 -0.077 0.000 1.207 25 L CA 0.117 54.955 54.840 -0.005 0.000 0.855 25 L CB 1.020 43.125 42.059 0.076 0.000 1.114 25 L HN 0.205 nan 8.230 nan 0.000 0.485 26 V N 6.015 125.873 119.914 -0.093 0.000 2.588 26 V HA 0.416 4.537 4.120 0.001 0.000 0.304 26 V C -0.697 175.221 176.094 -0.293 0.000 1.042 26 V CA -0.752 61.423 62.300 -0.208 0.000 0.877 26 V CB 1.653 33.378 31.823 -0.163 0.000 0.996 26 V HN 0.651 nan 8.190 nan 0.000 0.425 27 L N 6.353 127.255 121.223 -0.534 0.000 2.298 27 L HA 0.667 5.007 4.340 0.001 0.000 0.284 27 L C -0.469 176.145 176.870 -0.426 0.000 1.013 27 L CA 0.002 54.424 54.840 -0.696 0.000 0.824 27 L CB 1.570 43.094 42.059 -0.891 0.000 1.221 27 L HN 0.459 nan 8.230 nan 0.000 0.418 28 V N 4.108 123.824 119.914 -0.330 0.000 2.407 28 V HA 0.391 4.511 4.120 0.001 0.000 0.278 28 V C -0.532 175.424 176.094 -0.230 0.000 1.037 28 V CA -0.539 61.578 62.300 -0.305 0.000 0.900 28 V CB 1.425 33.047 31.823 -0.336 0.000 0.983 28 V HN 0.759 nan 8.190 nan 0.000 0.459 29 D N 4.076 124.323 120.400 -0.255 0.000 2.461 29 D HA 0.371 5.011 4.640 0.001 0.000 0.240 29 D C -0.857 175.406 176.300 -0.061 0.000 1.094 29 D CA -0.409 53.528 54.000 -0.106 0.000 0.868 29 D CB 0.604 41.355 40.800 -0.082 0.000 1.062 29 D HN 0.245 nan 8.370 nan 0.000 0.530 30 F N 4.664 124.660 119.950 0.076 0.000 2.424 30 F HA 0.402 4.931 4.527 0.002 0.000 0.356 30 F C 0.249 176.114 175.800 0.110 0.000 1.110 30 F CA -0.577 57.466 58.000 0.073 0.000 1.161 30 F CB 0.413 39.427 39.000 0.023 0.000 1.115 30 F HN 0.228 nan 8.300 nan 0.000 0.507 31 F N 1.233 121.208 119.950 0.043 0.000 2.692 31 F HA 0.956 5.488 4.527 0.009 0.000 0.320 31 F C -1.414 174.282 175.800 -0.173 0.000 1.123 31 F CA -1.782 56.169 58.000 -0.080 0.000 0.961 31 F CB 1.171 40.115 39.000 -0.093 0.000 1.383 31 F HN 0.479 nan 8.300 nan 0.000 0.483 32 A N 0.270 122.841 122.820 -0.415 0.000 2.475 32 A HA 0.541 4.861 4.320 0.001 0.000 0.301 32 A C 0.434 177.769 177.584 -0.414 0.000 1.059 32 A CA -0.129 51.469 52.037 -0.732 0.000 0.710 32 A CB 1.025 19.178 19.000 -1.411 0.000 1.288 32 A HN 1.275 nan 8.150 nan 0.000 0.408 33 T N -1.439 112.974 114.554 -0.234 0.000 2.962 33 T HA -0.123 4.228 4.350 0.001 0.000 0.270 33 T C 1.220 175.930 174.700 0.017 0.000 1.088 33 T CA 1.666 63.778 62.100 0.019 0.000 1.127 33 T CB -0.403 68.528 68.868 0.105 0.000 0.883 33 T HN 0.920 nan 8.240 nan 0.000 0.493 34 W N 0.368 121.718 121.300 0.083 0.000 3.139 34 W HA 0.433 5.091 4.660 -0.003 0.000 0.260 34 W C 0.443 177.001 176.519 0.064 0.000 1.312 34 W CA -1.193 56.188 57.345 0.060 0.000 1.606 34 W CB -1.021 28.462 29.460 0.039 0.000 1.118 34 W HN 0.218 nan 8.180 nan 0.000 0.675 35 C N 3.657 122.893 119.300 -0.106 0.000 2.303 35 C HA 0.556 5.016 4.460 0.001 0.000 0.341 35 C C 2.203 177.213 174.990 0.035 0.000 1.244 35 C CA 0.508 59.501 59.018 -0.042 0.000 1.765 35 C CB 0.080 27.608 27.740 -0.353 0.000 2.379 35 C HN 0.507 nan 8.230 nan 0.000 0.530 36 G N 6.919 115.778 108.800 0.098 0.000 2.514 36 G HA2 -0.155 3.806 3.960 0.001 0.000 0.217 36 G HA3 -0.155 3.806 3.960 0.001 0.000 0.217 36 G C -0.711 174.215 174.900 0.043 0.000 1.198 36 G CA 1.352 46.494 45.100 0.071 0.000 0.780 36 G HN 0.642 nan 8.290 nan 0.000 0.565 37 P HA -0.076 nan 4.420 nan 0.000 0.216 37 P C 2.015 179.328 177.300 0.021 0.000 1.153 37 P CA 1.210 64.333 63.100 0.038 0.000 0.858 37 P CB -0.195 31.535 31.700 0.050 0.000 0.789 38 C N -1.212 118.094 119.300 0.009 0.000 2.413 38 C HA -0.134 4.326 4.460 0.001 0.000 0.276 38 C C 2.737 177.710 174.990 -0.028 0.000 1.248 38 C CA 0.911 59.931 59.018 0.004 0.000 1.742 38 C CB -1.594 26.159 27.740 0.020 0.000 2.017 38 C HN 0.290 nan 8.230 nan 0.000 0.481 39 Q N 0.626 120.418 119.800 -0.012 0.000 2.123 39 Q HA -0.116 4.224 4.340 0.001 0.000 0.199 39 Q C 2.349 178.331 176.000 -0.030 0.000 0.966 39 Q CA 1.383 57.172 55.803 -0.023 0.000 0.845 39 Q CB -0.483 28.260 28.738 0.007 0.000 0.907 39 Q HN 0.809 nan 8.270 nan 0.000 0.439 40 R N 0.058 120.551 120.500 -0.011 0.000 2.115 40 R HA -0.052 4.288 4.340 0.001 0.000 0.226 40 R C 2.179 178.466 176.300 -0.021 0.000 1.100 40 R CA 0.906 57.000 56.100 -0.010 0.000 0.980 40 R CB -0.703 29.601 30.300 0.006 0.000 0.875 40 R HN 0.100 nan 8.270 nan 0.000 0.445 41 L N 1.634 122.843 121.223 -0.023 0.000 2.017 41 L HA 0.096 4.436 4.340 0.001 0.000 0.208 41 L C 2.340 179.162 176.870 -0.080 0.000 1.073 41 L CA 2.289 57.110 54.840 -0.031 0.000 0.745 41 L CB -1.038 41.012 42.059 -0.015 0.000 0.894 41 L HN 0.299 nan 8.230 nan 0.000 0.432 42 G N -1.260 107.465 108.800 -0.126 0.000 2.450 42 G HA2 -0.357 3.603 3.960 0.001 0.000 0.220 42 G HA3 -0.357 3.603 3.960 0.001 0.000 0.220 42 G C 1.509 176.335 174.900 -0.123 0.000 1.130 42 G CA 0.833 45.825 45.100 -0.179 0.000 0.760 42 G HN 0.588 nan 8.290 nan 0.000 0.557 43 Q N -0.370 119.380 119.800 -0.083 0.000 2.124 43 Q HA 0.013 4.353 4.340 0.001 0.000 0.202 43 Q C 2.316 178.276 176.000 -0.066 0.000 0.977 43 Q CA 1.198 56.964 55.803 -0.062 0.000 0.850 43 Q CB -0.159 28.555 28.738 -0.040 0.000 0.901 43 Q HN 0.560 nan 8.270 nan 0.000 0.429 44 I N -0.358 120.173 120.570 -0.066 0.000 3.228 44 I HA -0.074 4.096 4.170 0.001 0.000 0.279 44 I C 1.651 177.705 176.117 -0.105 0.000 1.221 44 I CA 0.102 61.363 61.300 -0.066 0.000 1.458 44 I CB 0.238 38.215 38.000 -0.037 0.000 1.105 44 I HN 0.257 nan 8.210 nan 0.000 0.445 45 L N 1.615 122.759 121.223 -0.131 0.000 2.042 45 L HA -0.131 4.209 4.340 0.001 0.000 0.210 45 L C -0.432 176.255 176.870 -0.304 0.000 1.076 45 L CA 1.641 56.354 54.840 -0.212 0.000 0.749 45 L CB -1.851 40.090 42.059 -0.196 0.000 0.893 45 L HN 0.223 nan 8.230 nan 0.000 0.432 46 P HA -0.199 nan 4.420 nan 0.000 0.216 46 P C 1.891 179.073 177.300 -0.197 0.000 1.153 46 P CA 1.618 64.597 63.100 -0.201 0.000 0.858 46 P CB 0.048 31.679 31.700 -0.116 0.000 0.789 47 S N -1.146 114.463 115.700 -0.152 0.000 2.368 47 S HA -0.146 4.325 4.470 0.001 0.000 0.225 47 S C 1.856 176.367 174.600 -0.148 0.000 1.030 47 S CA 1.103 59.231 58.200 -0.119 0.000 0.999 47 S CB -1.041 62.110 63.200 -0.080 0.000 0.844 47 S HN -0.036 nan 8.310 nan 0.000 0.459 48 I N 1.413 121.860 120.570 -0.204 0.000 2.286 48 I HA -0.145 4.025 4.170 0.001 0.000 0.248 48 I C 2.760 178.653 176.117 -0.373 0.000 1.115 48 I CA 1.130 62.302 61.300 -0.214 0.000 1.392 48 I CB -0.518 37.371 38.000 -0.184 0.000 1.065 48 I HN 0.381 nan 8.210 nan 0.000 0.418 49 A N 0.253 122.663 122.820 -0.683 0.000 1.897 49 A HA -0.223 4.097 4.320 0.001 0.000 0.215 49 A C 2.303 179.767 177.584 -0.201 0.000 1.181 49 A CA 1.540 53.141 52.037 -0.726 0.000 0.620 49 A CB -0.561 17.966 19.000 -0.788 0.000 0.821 49 A HN 0.447 nan 8.150 nan 0.000 0.443 50 E N -0.074 120.027 120.200 -0.165 0.000 2.085 50 E HA -0.160 4.191 4.350 0.001 0.000 0.194 50 E C 1.921 178.503 176.600 -0.031 0.000 0.994 50 E CA 1.115 57.472 56.400 -0.072 0.000 0.801 50 E CB -0.209 29.449 29.700 -0.070 0.000 0.743 50 E HN 0.548 nan 8.360 nan 0.000 0.453 51 A N 0.260 123.059 122.820 -0.035 0.000 2.167 51 A HA 0.000 4.321 4.320 0.001 0.000 0.214 51 A C 0.746 178.359 177.584 0.049 0.000 1.151 51 A CA 0.370 52.410 52.037 0.004 0.000 0.735 51 A CB 0.190 19.189 19.000 -0.000 0.000 0.802 51 A HN 0.154 nan 8.150 nan 0.000 0.467 52 N N 0.526 119.278 118.700 0.088 0.000 2.765 52 N HA 0.069 4.809 4.740 0.001 0.000 0.277 52 N C 0.232 175.867 175.510 0.208 0.000 1.750 52 N CA -0.212 52.944 53.050 0.177 0.000 0.827 52 N CB 1.057 39.727 38.487 0.304 0.000 1.200 52 N HN 0.410 nan 8.380 nan 0.000 0.494 53 K N 0.159 120.633 120.400 0.123 0.000 2.280 53 K HA -0.129 4.191 4.320 0.001 0.000 0.202 53 K C 0.523 177.183 176.600 0.100 0.000 1.047 53 K CA 1.245 57.594 56.287 0.105 0.000 0.942 53 K CB -0.204 32.333 32.500 0.061 0.000 0.739 53 K HN 0.214 nan 8.250 nan 0.000 0.457 54 D N 1.191 121.647 120.400 0.093 0.000 2.348 54 D HA -0.021 4.619 4.640 0.001 0.000 0.216 54 D C 0.543 176.879 176.300 0.060 0.000 0.970 54 D CA 0.028 54.069 54.000 0.068 0.000 0.889 54 D CB -0.191 40.644 40.800 0.058 0.000 0.912 54 D HN -0.030 nan 8.370 nan 0.000 0.524 55 V N 0.525 120.495 119.914 0.093 0.000 2.472 55 V HA 0.337 4.457 4.120 0.001 0.000 0.290 55 V C 0.270 176.325 176.094 -0.065 0.000 1.037 55 V CA -0.706 61.577 62.300 -0.028 0.000 0.908 55 V CB 1.844 33.622 31.823 -0.075 0.000 0.985 55 V HN -0.027 nan 8.190 nan 0.000 0.454 56 T N 5.412 119.841 114.554 -0.208 0.000 2.749 56 T HA 0.577 4.928 4.350 0.001 0.000 0.287 56 T C -0.673 173.831 174.700 -0.326 0.000 0.970 56 T CA 0.072 62.094 62.100 -0.130 0.000 0.980 56 T CB 0.150 68.961 68.868 -0.096 0.000 0.924 56 T HN 0.312 nan 8.240 nan 0.000 0.456 57 F N 3.406 123.300 119.950 -0.094 0.000 2.388 57 F HA 0.529 5.055 4.527 -0.000 0.000 0.358 57 F C 0.303 175.995 175.800 -0.179 0.000 1.122 57 F CA -1.135 56.780 58.000 -0.141 0.000 1.056 57 F CB 0.757 39.679 39.000 -0.131 0.000 1.155 57 F HN 0.345 nan 8.300 nan 0.000 0.461 58 I N 4.413 124.924 120.570 -0.098 0.000 2.355 58 I HA 0.310 4.480 4.170 0.001 0.000 0.288 58 I C -0.429 175.589 176.117 -0.164 0.000 0.999 58 I CA -0.798 60.416 61.300 -0.144 0.000 1.163 58 I CB 1.370 39.237 38.000 -0.223 0.000 1.316 58 I HN 0.468 nan 8.210 nan 0.000 0.454 59 K N 5.459 125.796 120.400 -0.106 0.000 2.172 59 K HA 0.639 4.960 4.320 0.001 0.000 0.276 59 K C -0.968 175.716 176.600 0.140 0.000 1.013 59 K CA -0.641 55.643 56.287 -0.004 0.000 0.913 59 K CB 2.370 34.835 32.500 -0.057 0.000 1.055 59 K HN 0.293 nan 8.250 nan 0.000 0.461 60 V N 2.815 122.798 119.914 0.115 0.000 2.419 60 V HA 0.047 4.167 4.120 0.001 0.000 0.287 60 V C -0.588 175.431 176.094 -0.124 0.000 1.017 60 V CA -0.993 61.297 62.300 -0.017 0.000 0.844 60 V CB 1.415 32.946 31.823 -0.487 0.000 1.011 60 V HN 0.745 nan 8.190 nan 0.000 0.429 61 D N 3.490 123.731 120.400 -0.265 0.000 2.343 61 D HA 0.094 4.734 4.640 0.001 0.000 0.255 61 D C 1.205 177.321 176.300 -0.307 0.000 1.187 61 D CA 0.012 53.556 54.000 -0.761 0.000 0.875 61 D CB 2.172 42.675 40.800 -0.495 0.000 1.136 61 D HN 0.447 nan 8.370 nan 0.000 0.469 62 V N 1.528 121.267 119.914 -0.291 0.000 2.809 62 V HA -0.083 4.038 4.120 0.001 0.000 0.256 62 V C 1.273 177.362 176.094 -0.008 0.000 1.080 62 V CA 1.107 63.381 62.300 -0.045 0.000 1.102 62 V CB -0.120 31.701 31.823 -0.003 0.000 0.705 62 V HN 0.336 nan 8.190 nan 0.000 0.475 63 D N 1.040 121.415 120.400 -0.042 0.000 2.162 63 D HA -0.025 4.616 4.640 0.001 0.000 0.203 63 D C 2.159 178.468 176.300 0.015 0.000 0.967 63 D CA 1.312 55.331 54.000 0.032 0.000 0.840 63 D CB 0.011 40.857 40.800 0.077 0.000 0.972 63 D HN 0.532 nan 8.370 nan 0.000 0.482 64 K N 0.166 120.554 120.400 -0.019 0.000 2.314 64 K HA 0.107 4.427 4.320 0.001 0.000 0.198 64 K C 0.412 177.019 176.600 0.011 0.000 1.045 64 K CA 0.425 56.706 56.287 -0.009 0.000 0.988 64 K CB 0.494 32.977 32.500 -0.028 0.000 0.783 64 K HN -0.022 nan 8.250 nan 0.000 0.484 65 N N 0.533 119.253 118.700 0.033 0.000 2.644 65 N HA 0.077 4.817 4.740 0.001 0.000 0.313 65 N C 0.432 176.013 175.510 0.119 0.000 1.863 65 N CA -0.021 53.085 53.050 0.094 0.000 0.918 65 N CB 1.567 40.149 38.487 0.157 0.000 1.320 65 N HN 0.142 nan 8.380 nan 0.000 0.490 66 G N 1.373 110.221 108.800 0.081 0.000 2.408 66 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 66 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 66 G C 1.503 176.447 174.900 0.074 0.000 1.150 66 G CA 0.596 45.740 45.100 0.072 0.000 0.776 66 G HN 0.260 nan 8.290 nan 0.000 0.542 67 N N 1.407 120.156 118.700 0.081 0.000 2.104 67 N HA -0.073 4.667 4.740 0.001 0.000 0.190 67 N C 2.440 178.021 175.510 0.119 0.000 1.024 67 N CA 1.420 54.518 53.050 0.079 0.000 0.853 67 N CB -0.581 37.955 38.487 0.081 0.000 1.008 67 N HN 0.314 nan 8.380 nan 0.000 0.424 68 A N 0.744 123.687 122.820 0.206 0.000 1.877 68 A HA 0.038 4.358 4.320 0.001 0.000 0.216 68 A C 2.328 180.079 177.584 0.280 0.000 1.186 68 A CA 1.995 54.229 52.037 0.329 0.000 0.620 68 A CB -1.021 18.220 19.000 0.401 0.000 0.822 68 A HN 0.316 nan 8.150 nan 0.000 0.443 69 A N 0.023 122.948 122.820 0.174 0.000 1.902 69 A HA -0.187 4.133 4.320 0.001 0.000 0.217 69 A C 1.750 179.262 177.584 -0.120 0.000 1.181 69 A CA 1.971 53.942 52.037 -0.110 0.000 0.623 69 A CB -0.625 18.376 19.000 0.001 0.000 0.818 69 A HN 0.461 nan 8.150 nan 0.000 0.443 70 D N 0.141 120.523 120.400 -0.030 0.000 2.117 70 D HA -0.047 4.594 4.640 0.001 0.000 0.197 70 D C 2.173 178.421 176.300 -0.087 0.000 0.987 70 D CA 1.507 55.479 54.000 -0.046 0.000 0.829 70 D CB -0.472 40.314 40.800 -0.023 0.000 0.961 70 D HN 0.426 nan 8.370 nan 0.000 0.460 71 A N -0.264 122.487 122.820 -0.114 0.000 2.019 71 A HA -0.193 4.128 4.320 0.001 0.000 0.219 71 A C 1.535 178.948 177.584 -0.285 0.000 1.164 71 A CA 1.025 52.884 52.037 -0.297 0.000 0.644 71 A CB -0.784 17.806 19.000 -0.685 0.000 0.805 71 A HN 0.277 nan 8.150 nan 0.000 0.449 72 Y N -0.761 119.356 120.300 -0.305 0.000 2.466 72 Y HA 0.334 4.882 4.550 -0.003 0.000 0.272 72 Y C 1.759 177.528 175.900 -0.218 0.000 1.169 72 Y CA 0.148 58.027 58.100 -0.369 0.000 1.285 72 Y CB -0.038 37.970 38.460 -0.753 0.000 1.078 72 Y HN 0.437 nan 8.280 nan 0.000 0.523 73 G N 0.399 109.168 108.800 -0.051 0.000 2.176 73 G HA2 -0.272 3.688 3.960 0.001 0.000 0.252 73 G HA3 -0.272 3.688 3.960 0.001 0.000 0.252 73 G C -0.127 174.782 174.900 0.014 0.000 1.024 73 G CA 0.228 45.323 45.100 -0.009 0.000 0.755 73 G HN 0.106 nan 8.290 nan 0.000 0.507 74 V N 0.820 120.706 119.914 -0.046 0.000 2.479 74 V HA 0.422 4.542 4.120 0.001 0.000 0.281 74 V C 1.138 177.233 176.094 0.003 0.000 1.031 74 V CA 1.098 63.372 62.300 -0.044 0.000 1.038 74 V CB 1.166 32.870 31.823 -0.198 0.000 0.981 74 V HN 0.446 nan 8.190 nan 0.000 0.478 75 S N 2.404 118.123 115.700 0.032 0.000 3.597 75 S HA 0.129 4.600 4.470 0.001 0.000 0.206 75 S C 0.749 175.390 174.600 0.070 0.000 0.948 75 S CA -0.185 58.045 58.200 0.050 0.000 0.863 75 S CB 0.253 63.480 63.200 0.044 0.000 1.015 75 S HN 0.592 nan 8.310 nan 0.000 0.616 76 S N 2.398 118.135 115.700 0.061 0.000 2.576 76 S HA 0.524 4.995 4.470 0.001 0.000 0.276 76 S C -0.040 174.595 174.600 0.057 0.000 1.339 76 S CA -0.290 57.951 58.200 0.068 0.000 1.039 76 S CB -0.008 63.229 63.200 0.061 0.000 0.902 76 S HN 0.450 nan 8.310 nan 0.000 0.516 77 I N -0.228 120.377 120.570 0.059 0.000 2.934 77 I HA 0.644 4.815 4.170 0.001 0.000 0.306 77 I C -2.833 173.307 176.117 0.038 0.000 1.110 77 I CA -3.171 58.153 61.300 0.040 0.000 1.019 77 I CB 2.151 40.151 38.000 -0.001 0.000 1.227 77 I HN 0.316 nan 8.210 nan 0.000 0.434 78 P HA 0.190 nan 4.420 nan 0.000 0.271 78 P C -0.853 176.458 177.300 0.018 0.000 1.218 78 P CA -0.082 63.051 63.100 0.054 0.000 0.780 78 P CB 1.151 32.880 31.700 0.049 0.000 0.901 79 A N 4.615 127.467 122.820 0.053 0.000 2.267 79 A HA 0.523 4.843 4.320 0.001 0.000 0.315 79 A C -0.481 177.027 177.584 -0.127 0.000 1.297 79 A CA -0.610 51.396 52.037 -0.053 0.000 0.865 79 A CB 0.200 19.247 19.000 0.080 0.000 1.165 79 A HN 0.384 nan 8.150 nan 0.000 0.513 80 L N 2.656 123.540 121.223 -0.565 0.000 2.295 80 L HA 0.591 4.931 4.340 0.001 0.000 0.285 80 L C -1.082 175.264 176.870 -0.875 0.000 1.035 80 L CA -0.013 54.414 54.840 -0.688 0.000 0.806 80 L CB 0.530 41.929 42.059 -1.100 0.000 1.214 80 L HN 0.642 nan 8.230 nan 0.000 0.426 81 F N 2.913 122.697 119.950 -0.277 0.000 2.539 81 F HA 0.401 4.926 4.527 -0.002 0.000 0.328 81 F C -0.163 175.510 175.800 -0.211 0.000 1.148 81 F CA -0.473 57.461 58.000 -0.110 0.000 0.940 81 F CB 1.379 40.416 39.000 0.062 0.000 1.194 81 F HN 0.156 nan 8.300 nan 0.000 0.438 82 F N 3.832 123.843 119.950 0.101 0.000 2.424 82 F HA 0.593 5.121 4.527 0.002 0.000 0.356 82 F C 0.274 176.048 175.800 -0.043 0.000 1.110 82 F CA -0.679 57.335 58.000 0.024 0.000 1.161 82 F CB 1.072 40.118 39.000 0.077 0.000 1.115 82 F HN 0.252 nan 8.300 nan 0.000 0.507 83 V N 1.134 121.091 119.914 0.071 0.000 3.130 83 V HA 0.748 4.868 4.120 0.001 0.000 0.310 83 V C -1.201 174.867 176.094 -0.044 0.000 1.158 83 V CA -1.071 61.232 62.300 0.005 0.000 1.029 83 V CB 2.170 34.007 31.823 0.023 0.000 1.057 83 V HN 0.694 nan 8.190 nan 0.000 0.436 84 K N 1.349 121.714 120.400 -0.058 0.000 2.525 84 K HA 0.427 4.748 4.320 0.001 0.000 0.254 84 K C -1.136 175.436 176.600 -0.047 0.000 0.934 84 K CA -0.756 55.496 56.287 -0.058 0.000 0.802 84 K CB 2.400 34.855 32.500 -0.074 0.000 1.295 84 K HN 0.947 nan 8.250 nan 0.000 0.433 85 K N 3.012 123.387 120.400 -0.041 0.000 2.379 85 K HA 0.066 4.387 4.320 0.001 0.000 0.284 85 K C -1.073 175.509 176.600 -0.030 0.000 1.044 85 K CA 0.450 56.716 56.287 -0.035 0.000 0.974 85 K CB 0.633 33.114 32.500 -0.033 0.000 0.962 85 K HN 0.570 nan 8.250 nan 0.000 0.474 86 E N 2.911 123.095 120.200 -0.027 0.000 2.255 86 E HA 0.270 4.620 4.350 0.001 0.000 0.256 86 E C 0.048 176.637 176.600 -0.018 0.000 0.887 86 E CA -0.334 56.053 56.400 -0.021 0.000 0.782 86 E CB 1.536 31.223 29.700 -0.022 0.000 1.214 86 E HN 0.985 nan 8.360 nan 0.000 0.417 87 G N 3.835 112.626 108.800 -0.015 0.000 2.531 87 G HA2 -0.374 3.586 3.960 0.001 0.000 0.274 87 G HA3 -0.374 3.586 3.960 0.001 0.000 0.274 87 G C 0.181 175.071 174.900 -0.016 0.000 1.159 87 G CA 0.194 45.286 45.100 -0.013 0.000 0.969 87 G HN 0.669 nan 8.290 nan 0.000 0.554 88 N N 1.854 120.544 118.700 -0.016 0.000 2.279 88 N HA 0.296 5.036 4.740 0.001 0.000 0.226 88 N C -0.116 175.380 175.510 -0.023 0.000 1.126 88 N CA 0.099 53.137 53.050 -0.019 0.000 0.846 88 N CB 0.507 38.985 38.487 -0.016 0.000 1.050 88 N HN 0.541 nan 8.380 nan 0.000 0.502 89 E N 0.573 120.758 120.200 -0.025 0.000 2.336 89 E HA 0.444 4.794 4.350 0.001 0.000 0.267 89 E C -0.728 175.852 176.600 -0.033 0.000 0.906 89 E CA -0.778 55.605 56.400 -0.029 0.000 0.781 89 E CB 2.441 32.126 29.700 -0.025 0.000 1.261 89 E HN 0.039 nan 8.360 nan 0.000 0.436 90 I N 2.067 122.614 120.570 -0.038 0.000 2.321 90 I HA 0.229 4.400 4.170 0.001 0.000 0.291 90 I C -0.119 175.980 176.117 -0.031 0.000 0.998 90 I CA -0.529 60.749 61.300 -0.038 0.000 1.227 90 I CB 0.996 38.969 38.000 -0.044 0.000 1.368 90 I HN 0.223 nan 8.210 nan 0.000 0.466 91 K N 4.730 125.112 120.400 -0.031 0.000 2.201 91 K HA 0.353 4.673 4.320 0.001 0.000 0.278 91 K C -0.549 176.038 176.600 -0.020 0.000 1.027 91 K CA -0.289 55.981 56.287 -0.028 0.000 0.909 91 K CB 1.055 33.530 32.500 -0.041 0.000 1.062 91 K HN 0.499 nan 8.250 nan 0.000 0.465 92 T N 5.643 120.203 114.554 0.009 0.000 2.743 92 T HA 0.230 4.580 4.350 0.001 0.000 0.293 92 T C 1.017 175.724 174.700 0.010 0.000 0.945 92 T CA -0.449 61.686 62.100 0.057 0.000 1.030 92 T CB 0.604 69.552 68.868 0.133 0.000 0.912 92 T HN 0.566 nan 8.240 nan 0.000 0.483 93 L N 1.735 122.921 121.223 -0.062 0.000 2.298 93 L HA 0.360 4.700 4.340 0.001 0.000 0.209 93 L C 0.647 177.522 176.870 0.009 0.000 1.084 93 L CA 0.430 55.120 54.840 -0.250 0.000 0.816 93 L CB 0.302 41.794 42.059 -0.945 0.000 0.967 93 L HN 0.513 nan 8.230 nan 0.000 0.460 94 D N -0.762 119.759 120.400 0.202 0.000 2.654 94 D HA 0.312 4.952 4.640 0.001 0.000 0.231 94 D C -1.664 174.852 176.300 0.359 0.000 1.239 94 D CA -0.401 53.823 54.000 0.373 0.000 0.790 94 D CB 1.517 42.663 40.800 0.577 0.000 1.480 94 D HN 0.088 nan 8.370 nan 0.000 0.442 95 Q N 1.096 121.069 119.800 0.288 0.000 2.340 95 Q HA 0.701 5.041 4.340 0.001 0.000 0.276 95 Q C -1.476 174.590 176.000 0.111 0.000 1.048 95 Q CA -0.981 54.820 55.803 -0.004 0.000 0.832 95 Q CB 2.158 30.832 28.738 -0.107 0.000 1.373 95 Q HN 0.408 nan 8.270 nan 0.000 0.409 96 F N -1.579 118.263 119.950 -0.180 0.000 2.817 96 F HA 0.821 5.349 4.527 0.002 0.000 0.317 96 F C -1.939 173.783 175.800 -0.131 0.000 1.168 96 F CA -1.180 56.760 58.000 -0.099 0.000 0.911 96 F CB 0.802 39.798 39.000 -0.007 0.000 1.337 96 F HN 0.341 nan 8.300 nan 0.000 0.464 97 V N 0.724 120.731 119.914 0.155 0.000 2.769 97 V HA 0.968 5.088 4.120 0.001 0.000 0.312 97 V C 0.205 176.413 176.094 0.190 0.000 1.061 97 V CA -0.125 62.217 62.300 0.069 0.000 0.931 97 V CB 0.943 32.789 31.823 0.039 0.000 1.010 97 V HN 1.724 nan 8.190 nan 0.000 0.433 98 G N 2.507 111.389 108.800 0.137 0.000 2.570 98 G HA2 0.364 4.325 3.960 0.001 0.000 0.686 98 G HA3 0.364 4.325 3.960 0.001 0.000 0.686 98 G C -0.224 174.780 174.900 0.174 0.000 1.257 98 G CA -0.262 44.922 45.100 0.140 0.000 0.846 98 G HN 1.696 nan 8.290 nan 0.000 0.627 99 A N 0.437 123.331 122.820 0.124 0.000 3.063 99 A HA 0.506 4.827 4.320 0.001 0.000 0.263 99 A C 0.515 178.177 177.584 0.131 0.000 1.736 99 A CA 0.600 52.708 52.037 0.120 0.000 1.408 99 A CB -0.120 18.923 19.000 0.071 0.000 1.108 99 A HN 0.710 nan 8.150 nan 0.000 0.621 100 D N 1.891 122.414 120.400 0.205 0.000 2.522 100 D HA 0.217 4.857 4.640 0.001 0.000 0.218 100 D C 1.096 177.470 176.300 0.124 0.000 1.149 100 D CA -0.046 54.021 54.000 0.111 0.000 0.981 100 D CB 0.508 41.301 40.800 -0.012 0.000 1.041 100 D HN 0.143 nan 8.370 nan 0.000 0.518 101 V N 2.337 122.307 119.914 0.095 0.000 2.407 101 V HA -0.207 3.914 4.120 0.001 0.000 0.248 101 V C 2.518 178.653 176.094 0.067 0.000 1.055 101 V CA 1.710 64.068 62.300 0.096 0.000 1.049 101 V CB -0.469 31.389 31.823 0.059 0.000 0.662 101 V HN 0.494 nan 8.190 nan 0.000 0.455 102 S N -0.230 115.480 115.700 0.017 0.000 2.359 102 S HA -0.301 4.169 4.470 0.001 0.000 0.224 102 S C 2.237 176.812 174.600 -0.041 0.000 1.035 102 S CA 2.238 60.428 58.200 -0.016 0.000 1.018 102 S CB -0.319 62.858 63.200 -0.039 0.000 0.876 102 S HN 0.569 nan 8.310 nan 0.000 0.448 103 R N 0.108 120.553 120.500 -0.091 0.000 2.092 103 R HA 0.040 4.381 4.340 0.001 0.000 0.231 103 R C 2.302 178.593 176.300 -0.015 0.000 1.119 103 R CA 1.602 57.587 56.100 -0.190 0.000 0.970 103 R CB -0.380 29.598 30.300 -0.537 0.000 0.864 103 R HN 0.512 nan 8.270 nan 0.000 0.440 104 I N 0.840 121.539 120.570 0.216 0.000 2.163 104 I HA -0.309 3.861 4.170 0.001 0.000 0.243 104 I C 2.204 178.488 176.117 0.278 0.000 1.085 104 I CA 1.580 63.168 61.300 0.480 0.000 1.347 104 I CB -0.188 38.092 38.000 0.466 0.000 1.044 104 I HN 0.187 nan 8.210 nan 0.000 0.408 105 K N 0.663 121.150 120.400 0.144 0.000 2.097 105 K HA -0.101 4.220 4.320 0.001 0.000 0.205 105 K C 2.252 178.841 176.600 -0.019 0.000 1.050 105 K CA 1.372 57.707 56.287 0.079 0.000 0.938 105 K CB -0.219 32.310 32.500 0.049 0.000 0.718 105 K HN 0.305 nan 8.250 nan 0.000 0.442 106 A N 1.877 124.651 122.820 -0.078 0.000 1.898 106 A HA -0.199 4.121 4.320 0.001 0.000 0.216 106 A C 1.624 179.023 177.584 -0.309 0.000 1.181 106 A CA 1.848 53.787 52.037 -0.164 0.000 0.620 106 A CB -0.440 18.461 19.000 -0.166 0.000 0.819 106 A HN 0.150 nan 8.150 nan 0.000 0.442 107 D N 0.050 120.209 120.400 -0.402 0.000 2.123 107 D HA -0.132 4.508 4.640 0.001 0.000 0.196 107 D C 1.801 177.653 176.300 -0.746 0.000 0.992 107 D CA 1.136 54.632 54.000 -0.839 0.000 0.833 107 D CB -0.347 39.886 40.800 -0.946 0.000 0.954 107 D HN 0.514 nan 8.370 nan 0.000 0.455 108 I N 0.498 120.886 120.570 -0.302 0.000 2.163 108 I HA -0.271 3.899 4.170 0.001 0.000 0.243 108 I C 2.276 178.346 176.117 -0.079 0.000 1.085 108 I CA 1.189 62.467 61.300 -0.037 0.000 1.347 108 I CB -0.067 38.029 38.000 0.159 0.000 1.044 108 I HN -0.078 nan 8.210 nan 0.000 0.408 109 E N 0.762 120.889 120.200 -0.122 0.000 2.106 109 E HA -0.224 4.127 4.350 0.001 0.000 0.192 109 E C 2.085 178.584 176.600 -0.168 0.000 0.984 109 E CA 1.073 57.410 56.400 -0.104 0.000 0.806 109 E CB -0.048 29.599 29.700 -0.087 0.000 0.750 109 E HN 0.230 nan 8.360 nan 0.000 0.458 110 K N -0.509 119.689 120.400 -0.336 0.000 2.009 110 K HA -0.162 4.158 4.320 0.001 0.000 0.210 110 K C 1.658 178.088 176.600 -0.283 0.000 1.049 110 K CA 1.569 57.607 56.287 -0.414 0.000 0.929 110 K CB -0.226 31.817 32.500 -0.762 0.000 0.714 110 K HN 0.100 nan 8.250 nan 0.000 0.440 111 F N 0.441 120.330 119.950 -0.102 0.000 2.259 111 F HA 0.127 4.655 4.527 0.000 0.000 0.298 111 F C 0.812 176.590 175.800 -0.037 0.000 1.088 111 F CA 0.807 58.763 58.000 -0.074 0.000 1.358 111 F CB -0.028 38.915 39.000 -0.096 0.000 1.040 111 F HN 0.011 nan 8.300 nan 0.000 0.505 112 K N 0.000 120.461 120.400 0.102 0.000 2.780 112 K HA 0.000 4.320 4.320 0.001 0.000 0.191 112 K CA 0.000 56.324 56.287 0.061 0.000 0.838 112 K CB 0.000 32.544 32.500 0.074 0.000 1.064 112 K HN 0.000 nan 8.250 nan 0.000 0.543