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 3l5p_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.349 177.300 0.081 0.000 1.155 1 P CA 0.000 63.127 63.100 0.046 0.000 0.800 1 P CB 0.000 31.709 31.700 0.014 0.000 0.726 2 M N 2.131 121.817 119.600 0.143 0.000 2.213 2 M HA 0.654 5.135 4.480 0.001 0.000 0.286 2 M C -2.051 174.418 176.300 0.282 0.000 1.008 2 M CA -0.640 54.762 55.300 0.171 0.000 0.937 2 M CB 1.607 34.273 32.600 0.110 0.000 1.600 2 M HN 0.398 nan 8.290 nan 0.000 0.450 3 F N 6.820 126.814 119.950 0.074 0.000 2.493 3 F HA 0.674 5.202 4.527 0.001 0.000 0.329 3 F C -1.613 174.232 175.800 0.076 0.000 1.126 3 F CA -0.915 57.121 58.000 0.060 0.000 0.937 3 F CB 1.045 40.043 39.000 -0.004 0.000 1.146 3 F HN 0.381 nan 8.300 nan 0.000 0.442 4 I N 7.312 127.523 120.570 -0.599 0.000 2.433 4 I HA 0.439 4.610 4.170 0.001 0.000 0.292 4 I C -0.795 174.824 176.117 -0.830 0.000 1.001 4 I CA -1.033 59.951 61.300 -0.527 0.000 1.119 4 I CB 1.456 39.324 38.000 -0.221 0.000 1.289 4 I HN 0.442 nan 8.210 nan 0.000 0.438 5 V N 3.410 122.967 119.914 -0.596 0.000 2.444 5 V HA 0.620 4.741 4.120 0.001 0.000 0.294 5 V C -0.413 175.554 176.094 -0.211 0.000 1.022 5 V CA -0.651 61.437 62.300 -0.354 0.000 0.850 5 V CB 1.741 33.487 31.823 -0.128 0.000 0.992 5 V HN 0.683 nan 8.190 nan 0.000 0.426 6 N N 2.728 121.342 118.700 -0.142 0.000 2.400 6 N HA 0.631 5.372 4.740 0.001 0.000 0.288 6 N C -0.643 174.848 175.510 -0.032 0.000 1.024 6 N CA -0.228 52.767 53.050 -0.093 0.000 0.894 6 N CB 2.287 40.729 38.487 -0.075 0.000 1.173 6 N HN 0.904 nan 8.380 nan 0.000 0.487 7 T N -0.012 114.529 114.554 -0.022 0.000 2.894 7 T HA 0.181 4.531 4.350 0.001 0.000 0.309 7 T C 0.252 174.947 174.700 -0.009 0.000 1.208 7 T CA -0.714 61.381 62.100 -0.007 0.000 1.016 7 T CB 0.781 69.644 68.868 -0.008 0.000 1.192 7 T HN 0.568 nan 8.240 nan 0.000 0.491 8 N N 2.185 120.882 118.700 -0.005 0.000 2.398 8 N HA 0.054 4.795 4.740 0.001 0.000 0.188 8 N C 0.431 175.931 175.510 -0.016 0.000 1.122 8 N CA 0.004 53.050 53.050 -0.006 0.000 0.866 8 N CB -0.342 38.146 38.487 0.002 0.000 0.970 8 N HN 0.323 nan 8.380 nan 0.000 0.462 9 V N 3.218 123.116 119.914 -0.027 0.000 2.673 9 V HA 0.118 4.238 4.120 0.001 0.000 0.303 9 V C -1.773 174.300 176.094 -0.035 0.000 1.046 9 V CA -1.075 61.202 62.300 -0.039 0.000 1.126 9 V CB 0.604 32.390 31.823 -0.061 0.000 0.934 9 V HN 0.219 nan 8.190 nan 0.000 0.487 10 P HA 0.092 nan 4.420 nan 0.000 0.269 10 P C 0.529 177.811 177.300 -0.030 0.000 1.215 10 P CA -0.277 62.808 63.100 -0.025 0.000 0.780 10 P CB 0.777 32.463 31.700 -0.022 0.000 0.898 11 R N 2.483 122.973 120.500 -0.017 0.000 2.105 11 R HA -0.162 4.179 4.340 0.001 0.000 0.239 11 R C 2.000 178.289 176.300 -0.020 0.000 1.135 11 R CA 1.876 57.969 56.100 -0.012 0.000 0.967 11 R CB -0.881 29.421 30.300 0.004 0.000 0.861 11 R HN 0.542 nan 8.270 nan 0.000 0.442 12 A N -0.222 122.587 122.820 -0.019 0.000 2.070 12 A HA -0.076 4.244 4.320 0.001 0.000 0.220 12 A C 1.902 179.465 177.584 -0.035 0.000 1.159 12 A CA 1.647 53.672 52.037 -0.020 0.000 0.656 12 A CB -0.163 18.828 19.000 -0.015 0.000 0.800 12 A HN 0.386 nan 8.150 nan 0.000 0.453 13 S N -0.759 114.910 115.700 -0.052 0.000 2.593 13 S HA 0.152 4.623 4.470 0.001 0.000 0.217 13 S C 0.408 174.932 174.600 -0.126 0.000 0.966 13 S CA -0.111 58.043 58.200 -0.077 0.000 0.914 13 S CB 0.015 63.169 63.200 -0.077 0.000 0.776 13 S HN 0.233 nan 8.310 nan 0.000 0.523 14 V N 5.404 125.244 119.914 -0.124 0.000 2.427 14 V HA 0.224 4.345 4.120 0.001 0.000 0.268 14 V C -1.932 174.098 176.094 -0.107 0.000 1.046 14 V CA -1.845 60.339 62.300 -0.193 0.000 0.970 14 V CB 0.337 32.094 31.823 -0.111 0.000 1.001 14 V HN 0.212 nan 8.190 nan 0.000 0.476 15 P HA 0.220 nan 4.420 nan 0.000 0.278 15 P C -0.581 176.756 177.300 0.062 0.000 1.238 15 P CA -0.589 62.499 63.100 -0.020 0.000 0.794 15 P CB 0.711 32.399 31.700 -0.019 0.000 0.955 16 D N 1.043 121.476 120.400 0.055 0.000 2.533 16 D HA 0.224 4.865 4.640 0.001 0.000 0.236 16 D C 1.633 177.993 176.300 0.100 0.000 1.137 16 D CA 1.944 55.988 54.000 0.073 0.000 0.867 16 D CB -0.087 40.742 40.800 0.048 0.000 1.170 16 D HN 0.726 nan 8.370 nan 0.000 0.474 17 G N 1.784 110.653 108.800 0.116 0.000 2.194 17 G HA2 -0.351 3.610 3.960 0.001 0.000 0.236 17 G HA3 -0.351 3.610 3.960 0.001 0.000 0.236 17 G C 0.879 175.876 174.900 0.161 0.000 0.987 17 G CA 0.168 45.335 45.100 0.112 0.000 0.635 17 G HN 0.463 nan 8.290 nan 0.000 0.520 18 F N 1.356 121.328 119.950 0.036 0.000 2.102 18 F HA 0.192 4.719 4.527 0.001 0.000 0.298 18 F C 2.525 178.361 175.800 0.059 0.000 1.105 18 F CA 2.097 60.125 58.000 0.045 0.000 1.239 18 F CB -0.391 38.638 39.000 0.049 0.000 0.991 18 F HN 0.198 nan 8.300 nan 0.000 0.474 19 L N -0.876 120.363 121.223 0.027 0.000 2.083 19 L HA -0.230 4.111 4.340 0.001 0.000 0.209 19 L C 2.463 179.293 176.870 -0.067 0.000 1.083 19 L CA 1.449 56.252 54.840 -0.062 0.000 0.752 19 L CB -0.874 41.212 42.059 0.044 0.000 0.899 19 L HN 0.070 nan 8.230 nan 0.000 0.433 20 S N -0.720 114.970 115.700 -0.016 0.000 2.383 20 S HA -0.202 4.269 4.470 0.001 0.000 0.227 20 S C 1.856 176.433 174.600 -0.039 0.000 1.026 20 S CA 1.170 59.362 58.200 -0.012 0.000 0.981 20 S CB -0.079 63.130 63.200 0.015 0.000 0.818 20 S HN 0.426 nan 8.310 nan 0.000 0.472 21 E N 1.169 121.338 120.200 -0.051 0.000 2.072 21 E HA -0.080 4.270 4.350 0.001 0.000 0.191 21 E C 1.950 178.474 176.600 -0.126 0.000 0.985 21 E CA 0.732 57.096 56.400 -0.060 0.000 0.801 21 E CB -0.144 29.549 29.700 -0.013 0.000 0.750 21 E HN 0.398 nan 8.360 nan 0.000 0.452 22 L N 0.454 121.536 121.223 -0.234 0.000 2.042 22 L HA -0.200 4.141 4.340 0.001 0.000 0.210 22 L C 2.658 179.441 176.870 -0.145 0.000 1.076 22 L CA 1.659 56.351 54.840 -0.246 0.000 0.749 22 L CB -0.591 41.285 42.059 -0.306 0.000 0.893 22 L HN 0.238 nan 8.230 nan 0.000 0.432 23 T N -0.482 114.016 114.554 -0.093 0.000 2.674 23 T HA -0.263 4.088 4.350 0.001 0.000 0.265 23 T C 1.799 176.465 174.700 -0.057 0.000 1.039 23 T CA 1.862 63.931 62.100 -0.051 0.000 1.150 23 T CB -0.275 68.580 68.868 -0.022 0.000 0.864 23 T HN 0.537 nan 8.240 nan 0.000 0.427 24 Q N 0.582 120.350 119.800 -0.054 0.000 2.079 24 Q HA -0.103 4.237 4.340 0.001 0.000 0.200 24 Q C 2.250 178.217 176.000 -0.055 0.000 0.974 24 Q CA 1.022 56.797 55.803 -0.047 0.000 0.840 24 Q CB -0.251 28.467 28.738 -0.033 0.000 0.898 24 Q HN 0.294 nan 8.270 nan 0.000 0.430 25 Q N 0.680 120.439 119.800 -0.069 0.000 2.172 25 Q HA 0.051 4.392 4.340 0.001 0.000 0.200 25 Q C 2.187 178.140 176.000 -0.079 0.000 0.964 25 Q CA 0.934 56.696 55.803 -0.067 0.000 0.855 25 Q CB -0.017 28.676 28.738 -0.075 0.000 0.918 25 Q HN 0.469 nan 8.270 nan 0.000 0.444 26 L N -0.078 121.076 121.223 -0.115 0.000 2.109 26 L HA -0.071 4.270 4.340 0.001 0.000 0.207 26 L C 2.374 179.191 176.870 -0.089 0.000 1.086 26 L CA 0.804 55.563 54.840 -0.134 0.000 0.760 26 L CB -0.537 41.417 42.059 -0.174 0.000 0.910 26 L HN 0.089 nan 8.230 nan 0.000 0.437 27 A N -0.182 122.593 122.820 -0.075 0.000 1.883 27 A HA -0.314 4.007 4.320 0.001 0.000 0.217 27 A C 2.199 179.744 177.584 -0.064 0.000 1.186 27 A CA 2.085 54.077 52.037 -0.076 0.000 0.624 27 A CB -0.584 18.371 19.000 -0.076 0.000 0.822 27 A HN 0.390 nan 8.150 nan 0.000 0.444 28 Q N -0.292 119.478 119.800 -0.049 0.000 2.050 28 Q HA -0.058 4.283 4.340 0.001 0.000 0.202 28 Q C 2.049 178.045 176.000 -0.006 0.000 0.980 28 Q CA 2.384 58.168 55.803 -0.033 0.000 0.840 28 Q CB -0.579 28.143 28.738 -0.027 0.000 0.898 28 Q HN 0.567 nan 8.270 nan 0.000 0.424 29 A N -0.733 122.099 122.820 0.021 0.000 1.968 29 A HA -0.099 4.221 4.320 0.001 0.000 0.217 29 A C 2.161 179.857 177.584 0.187 0.000 1.169 29 A CA 1.828 53.932 52.037 0.111 0.000 0.638 29 A CB -0.824 18.287 19.000 0.186 0.000 0.812 29 A HN 0.600 nan 8.150 nan 0.000 0.446 30 T N -4.783 109.827 114.554 0.095 0.000 3.065 30 T HA 0.384 4.735 4.350 0.001 0.000 0.252 30 T C 1.442 176.158 174.700 0.027 0.000 1.099 30 T CA 1.122 63.277 62.100 0.092 0.000 1.063 30 T CB 0.067 68.925 68.868 -0.017 0.000 0.948 30 T HN 1.648 nan 8.240 nan 0.000 0.506 31 G N 1.381 110.171 108.800 -0.016 0.000 2.148 31 G HA2 -0.210 3.751 3.960 0.001 0.000 0.254 31 G HA3 -0.210 3.751 3.960 0.001 0.000 0.254 31 G C -0.037 174.794 174.900 -0.116 0.000 0.981 31 G CA 0.091 45.159 45.100 -0.053 0.000 0.670 31 G HN 0.584 nan 8.290 nan 0.000 0.528 32 K N 0.485 120.795 120.400 -0.150 0.000 2.123 32 K HA 0.559 4.880 4.320 0.001 0.000 0.259 32 K C -2.417 173.948 176.600 -0.391 0.000 0.960 32 K CA -2.307 53.791 56.287 -0.315 0.000 0.872 32 K CB 1.372 33.746 32.500 -0.210 0.000 1.079 32 K HN -0.004 nan 8.250 nan 0.000 0.440 33 P HA 0.077 nan 4.420 nan 0.000 0.269 33 P C -1.929 175.217 177.300 -0.257 0.000 1.215 33 P CA -1.045 61.789 63.100 -0.444 0.000 0.780 33 P CB 0.087 31.465 31.700 -0.537 0.000 0.898 34 P HA -0.206 nan 4.420 nan 0.000 0.219 34 P C 1.508 178.820 177.300 0.020 0.000 1.146 34 P CA 1.286 64.360 63.100 -0.043 0.000 0.808 34 P CB -0.192 31.489 31.700 -0.030 0.000 0.779 35 Q N -1.253 118.578 119.800 0.051 0.000 2.234 35 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 35 Q C 1.108 177.244 176.000 0.227 0.000 0.980 35 Q CA 1.437 57.328 55.803 0.146 0.000 0.869 35 Q CB -0.341 28.512 28.738 0.191 0.000 0.912 35 Q HN 0.238 nan 8.270 nan 0.000 0.436 36 Y N -0.069 120.176 120.300 -0.091 0.000 2.544 36 Y HA 0.116 4.666 4.550 0.001 0.000 0.286 36 Y C 0.568 176.410 175.900 -0.097 0.000 1.141 36 Y CA -0.288 57.726 58.100 -0.144 0.000 1.299 36 Y CB 0.428 38.781 38.460 -0.178 0.000 1.030 36 Y HN 0.035 nan 8.280 nan 0.000 0.543 37 I N 0.721 121.350 120.570 0.099 0.000 2.331 37 I HA 0.413 4.584 4.170 0.001 0.000 0.292 37 I C 0.302 176.454 176.117 0.058 0.000 0.998 37 I CA -1.091 60.243 61.300 0.057 0.000 1.267 37 I CB 0.529 38.542 38.000 0.021 0.000 1.386 37 I HN -0.105 nan 8.210 nan 0.000 0.476 38 A N 7.187 130.047 122.820 0.068 0.000 2.330 38 A HA 0.814 5.135 4.320 0.001 0.000 0.327 38 A C -0.412 177.237 177.584 0.107 0.000 1.155 38 A CA -0.494 51.588 52.037 0.074 0.000 0.803 38 A CB 1.605 20.645 19.000 0.066 0.000 1.208 38 A HN 0.593 nan 8.150 nan 0.000 0.477 39 V N 0.085 120.062 119.914 0.105 0.000 2.962 39 V HA 0.783 4.904 4.120 0.001 0.000 0.313 39 V C -0.644 175.550 176.094 0.166 0.000 1.099 39 V CA -0.561 61.827 62.300 0.147 0.000 0.971 39 V CB 1.617 33.512 31.823 0.120 0.000 1.028 39 V HN 1.082 nan 8.190 nan 0.000 0.430 40 H N 1.548 120.625 119.070 0.012 0.000 3.017 40 H HA 0.744 5.301 4.556 0.002 0.000 0.340 40 H C -2.181 173.135 175.328 -0.021 0.000 1.014 40 H CA -0.570 55.474 56.048 -0.007 0.000 1.341 40 H CB 2.293 32.038 29.762 -0.028 0.000 1.739 40 H HN 0.718 nan 8.280 nan 0.000 0.506 41 V N 6.076 126.080 119.914 0.149 0.000 2.487 41 V HA 0.276 4.396 4.120 0.001 0.000 0.298 41 V C -0.442 175.652 176.094 0.000 0.000 1.028 41 V CA -0.734 61.595 62.300 0.049 0.000 0.860 41 V CB 1.680 33.641 31.823 0.230 0.000 0.991 41 V HN 0.525 nan 8.190 nan 0.000 0.427 42 V N 7.208 127.059 119.914 -0.106 0.000 2.340 42 V HA 0.397 4.517 4.120 0.001 0.000 0.277 42 V C -2.171 173.904 176.094 -0.032 0.000 1.017 42 V CA -1.368 60.886 62.300 -0.078 0.000 0.820 42 V CB 1.459 33.178 31.823 -0.172 0.000 1.028 42 V HN 0.707 nan 8.190 nan 0.000 0.436 43 P HA 0.363 nan 4.420 nan 0.000 0.282 43 P C -0.191 177.106 177.300 -0.005 0.000 1.287 43 P CA -0.055 63.042 63.100 -0.005 0.000 0.792 43 P CB 0.765 32.464 31.700 -0.002 0.000 1.163 44 D N -2.658 117.738 120.400 -0.007 0.000 2.945 44 D HA -0.112 4.529 4.640 0.001 0.000 0.225 44 D C -0.146 176.153 176.300 -0.001 0.000 1.158 44 D CA 1.035 55.033 54.000 -0.004 0.000 0.805 44 D CB -0.764 40.036 40.800 0.000 0.000 1.098 44 D HN 0.390 nan 8.370 nan 0.000 0.426 45 Q N 0.040 119.839 119.800 -0.003 0.000 2.299 45 Q HA 0.370 4.711 4.340 0.001 0.000 0.246 45 Q C 0.372 176.376 176.000 0.005 0.000 0.935 45 Q CA -0.638 55.166 55.803 0.001 0.000 0.887 45 Q CB 1.262 29.998 28.738 -0.003 0.000 1.223 45 Q HN 0.230 nan 8.270 nan 0.000 0.439 46 L N 4.689 125.917 121.223 0.008 0.000 2.334 46 L HA 0.272 4.613 4.340 0.001 0.000 0.286 46 L C -0.565 176.315 176.870 0.016 0.000 1.108 46 L CA 0.578 55.424 54.840 0.011 0.000 0.875 46 L CB -0.524 41.541 42.059 0.009 0.000 1.246 46 L HN 0.596 nan 8.230 nan 0.000 0.439 47 M N 3.466 123.079 119.600 0.022 0.000 2.618 47 M HA 0.971 5.452 4.480 0.001 0.000 0.281 47 M C -1.188 175.139 176.300 0.045 0.000 1.267 47 M CA -0.816 54.505 55.300 0.035 0.000 0.845 47 M CB 2.013 34.641 32.600 0.046 0.000 1.732 47 M HN 0.334 nan 8.290 nan 0.000 0.461 48 A N 1.014 123.867 122.820 0.056 0.000 2.498 48 A HA 0.916 5.237 4.320 0.001 0.000 0.298 48 A C -2.230 175.424 177.584 0.117 0.000 1.075 48 A CA -0.534 51.547 52.037 0.075 0.000 0.714 48 A CB 1.912 20.938 19.000 0.043 0.000 1.299 48 A HN 0.816 nan 8.150 nan 0.000 0.407 49 F N 1.097 121.028 119.950 -0.032 0.000 2.536 49 F HA 0.547 5.077 4.527 0.004 0.000 0.322 49 F C 0.985 176.758 175.800 -0.045 0.000 1.144 49 F CA 0.379 58.345 58.000 -0.057 0.000 0.924 49 F CB 1.895 40.827 39.000 -0.114 0.000 1.181 49 F HN 1.521 nan 8.300 nan 0.000 0.438 50 G N 3.142 111.953 108.800 0.018 0.000 2.203 50 G HA2 0.011 3.972 3.960 0.001 0.000 0.263 50 G HA3 0.011 3.972 3.960 0.001 0.000 0.263 50 G C 1.142 176.076 174.900 0.056 0.000 1.012 50 G CA 0.765 45.907 45.100 0.069 0.000 0.749 50 G HN 2.236 nan 8.290 nan 0.000 0.512 51 G N -1.976 106.847 108.800 0.039 0.000 2.176 51 G HA2 0.051 4.012 3.960 0.001 0.000 0.253 51 G HA3 0.051 4.012 3.960 0.001 0.000 0.253 51 G C 0.525 175.449 174.900 0.040 0.000 0.979 51 G CA 1.446 46.565 45.100 0.031 0.000 0.641 51 G HN 2.253 nan 8.290 nan 0.000 0.530 52 S N -0.266 115.472 115.700 0.063 0.000 2.549 52 S HA 0.681 5.152 4.470 0.001 0.000 0.297 52 S C 1.220 175.851 174.600 0.051 0.000 1.115 52 S CA 0.746 58.976 58.200 0.049 0.000 1.059 52 S CB 1.652 64.880 63.200 0.046 0.000 1.046 52 S HN 1.320 nan 8.310 nan 0.000 0.506 53 S N 2.266 117.983 115.700 0.029 0.000 2.582 53 S HA 0.286 4.757 4.470 0.001 0.000 0.234 53 S C 0.179 174.784 174.600 0.008 0.000 0.961 53 S CA -0.555 57.659 58.200 0.023 0.000 0.953 53 S CB -0.407 62.802 63.200 0.016 0.000 0.800 53 S HN 0.800 nan 8.310 nan 0.000 0.471 54 E N 2.578 122.779 120.200 0.001 0.000 2.442 54 E HA 0.127 4.478 4.350 0.001 0.000 0.260 54 E C -2.512 174.069 176.600 -0.032 0.000 1.148 54 E CA -1.634 54.755 56.400 -0.020 0.000 0.976 54 E CB -0.138 29.544 29.700 -0.030 0.000 0.967 54 E HN 0.214 nan 8.360 nan 0.000 0.454 55 P HA -0.097 nan 4.420 nan 0.000 0.262 55 P C -0.721 176.526 177.300 -0.088 0.000 1.182 55 P CA 0.278 63.345 63.100 -0.056 0.000 0.761 55 P CB 0.197 31.861 31.700 -0.060 0.000 0.795 56 C N 1.244 120.502 119.300 -0.070 0.000 3.332 56 C HA 0.955 5.416 4.460 0.001 0.000 0.329 56 C C -1.114 173.853 174.990 -0.038 0.000 1.434 56 C CA -1.044 57.909 59.018 -0.109 0.000 1.314 56 C CB 1.238 28.941 27.740 -0.061 0.000 1.664 56 C HN 0.654 nan 8.230 nan 0.000 0.457 57 A N 0.781 123.587 122.820 -0.023 0.000 2.520 57 A HA 0.825 5.145 4.320 0.001 0.000 0.298 57 A C -1.533 176.109 177.584 0.098 0.000 1.051 57 A CA -0.469 51.589 52.037 0.034 0.000 0.690 57 A CB 1.012 20.034 19.000 0.037 0.000 1.281 57 A HN 1.077 nan 8.150 nan 0.000 0.402 58 L N 1.410 122.688 121.223 0.091 0.000 2.325 58 L HA 0.599 4.940 4.340 0.001 0.000 0.281 58 L C -0.750 176.138 176.870 0.030 0.000 1.004 58 L CA -0.523 54.389 54.840 0.120 0.000 0.823 58 L CB 1.551 43.681 42.059 0.120 0.000 1.236 58 L HN 0.771 nan 8.230 nan 0.000 0.415 59 C N 0.937 120.254 119.300 0.030 0.000 2.848 59 C HA 0.824 5.284 4.460 0.001 0.000 0.317 59 C C 0.050 174.999 174.990 -0.069 0.000 1.260 59 C CA -0.632 58.334 59.018 -0.087 0.000 1.656 59 C CB 2.185 29.925 27.740 -0.000 0.000 2.174 59 C HN 0.810 nan 8.230 nan 0.000 0.479 60 S N 0.578 116.209 115.700 -0.115 0.000 2.546 60 S HA 0.771 5.241 4.470 0.001 0.000 0.274 60 S C -1.526 173.135 174.600 0.100 0.000 1.121 60 S CA -0.415 57.790 58.200 0.008 0.000 0.887 60 S CB 1.689 65.006 63.200 0.195 0.000 1.094 60 S HN 0.619 nan 8.310 nan 0.000 0.474 61 L N 3.274 124.535 121.223 0.063 0.000 2.372 61 L HA 0.602 4.943 4.340 0.001 0.000 0.274 61 L C -1.654 175.297 176.870 0.136 0.000 0.988 61 L CA -0.145 54.822 54.840 0.212 0.000 0.833 61 L CB 0.933 43.108 42.059 0.194 0.000 1.236 61 L HN 0.725 nan 8.230 nan 0.000 0.410 62 H N 2.545 121.745 119.070 0.217 0.000 2.459 62 H HA 0.801 5.357 4.556 0.001 0.000 0.332 62 H C -0.639 174.763 175.328 0.123 0.000 1.094 62 H CA -0.300 55.869 56.048 0.202 0.000 1.224 62 H CB 1.829 31.665 29.762 0.124 0.000 1.449 62 H HN 0.574 nan 8.280 nan 0.000 0.484 63 S N 2.397 118.224 115.700 0.211 0.000 2.541 63 S HA 0.423 4.894 4.470 0.001 0.000 0.271 63 S C -0.900 173.759 174.600 0.099 0.000 1.133 63 S CA -0.821 57.448 58.200 0.115 0.000 0.876 63 S CB 0.720 63.964 63.200 0.073 0.000 1.105 63 S HN 0.563 nan 8.310 nan 0.000 0.470 64 I N 4.549 125.142 120.570 0.038 0.000 2.311 64 I HA 0.464 4.635 4.170 0.001 0.000 0.297 64 I C 1.162 177.294 176.117 0.025 0.000 1.131 64 I CA 0.643 61.958 61.300 0.025 0.000 1.289 64 I CB -0.408 37.564 38.000 -0.046 0.000 1.446 64 I HN 1.024 nan 8.210 nan 0.000 0.524 65 G N 5.623 114.453 108.800 0.050 0.000 2.741 65 G HA2 -0.243 3.717 3.960 0.001 0.000 0.222 65 G HA3 -0.243 3.717 3.960 0.001 0.000 0.222 65 G C 0.315 175.254 174.900 0.065 0.000 1.364 65 G CA -0.533 44.594 45.100 0.046 0.000 0.866 65 G HN 0.599 nan 8.290 nan 0.000 0.555 66 K N -2.280 118.156 120.400 0.061 0.000 3.209 66 K HA -0.170 4.151 4.320 0.001 0.000 0.289 66 K C 0.450 177.146 176.600 0.160 0.000 1.191 66 K CA 1.720 58.067 56.287 0.099 0.000 0.851 66 K CB -1.738 30.840 32.500 0.129 0.000 1.242 66 K HN 0.936 nan 8.250 nan 0.000 0.480 67 I N 0.238 120.867 120.570 0.098 0.000 2.433 67 I HA 0.694 4.865 4.170 0.001 0.000 0.292 67 I C 0.990 177.101 176.117 -0.009 0.000 1.001 67 I CA -0.113 61.235 61.300 0.080 0.000 1.119 67 I CB 1.619 39.676 38.000 0.095 0.000 1.289 67 I HN 0.265 nan 8.210 nan 0.000 0.438 68 G N 3.048 111.797 108.800 -0.084 0.000 2.349 68 G HA2 0.406 4.367 3.960 0.001 0.000 0.294 68 G HA3 0.406 4.367 3.960 0.001 0.000 0.294 68 G C 0.390 175.200 174.900 -0.150 0.000 1.380 68 G CA -0.108 44.935 45.100 -0.096 0.000 0.811 68 G HN 0.703 nan 8.290 nan 0.000 0.519 69 G N 0.192 108.924 108.800 -0.114 0.000 2.628 69 G HA2 0.113 4.073 3.960 0.001 0.000 0.217 69 G HA3 0.113 4.073 3.960 0.001 0.000 0.217 69 G C 2.051 176.858 174.900 -0.155 0.000 1.240 69 G CA 2.896 47.927 45.100 -0.115 0.000 0.792 69 G HN 1.701 nan 8.290 nan 0.000 0.593 70 A N -0.250 122.480 122.820 -0.150 0.000 1.929 70 A HA 0.016 4.337 4.320 0.001 0.000 0.216 70 A C 2.365 179.790 177.584 -0.265 0.000 1.176 70 A CA 1.878 53.815 52.037 -0.168 0.000 0.628 70 A CB -0.367 18.554 19.000 -0.131 0.000 0.816 70 A HN 0.502 nan 8.150 nan 0.000 0.444 71 Q N -0.221 119.381 119.800 -0.330 0.000 2.084 71 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 71 Q C 1.720 177.197 176.000 -0.872 0.000 0.978 71 Q CA 1.528 56.979 55.803 -0.586 0.000 0.844 71 Q CB -0.201 28.249 28.738 -0.480 0.000 0.898 71 Q HN 0.616 nan 8.270 nan 0.000 0.426 72 N N 0.425 118.767 118.700 -0.596 0.000 2.188 72 N HA -0.092 4.648 4.740 0.001 0.000 0.184 72 N C 1.488 176.756 175.510 -0.402 0.000 1.018 72 N CA 0.963 53.603 53.050 -0.682 0.000 0.858 72 N CB -0.117 37.934 38.487 -0.727 0.000 0.989 72 N HN 0.186 nan 8.380 nan 0.000 0.426 73 R N 0.022 120.361 120.500 -0.268 0.000 2.096 73 R HA 0.007 4.348 4.340 0.001 0.000 0.235 73 R C 2.207 178.435 176.300 -0.120 0.000 1.127 73 R CA 1.048 57.070 56.100 -0.130 0.000 0.968 73 R CB -0.323 29.914 30.300 -0.104 0.000 0.861 73 R HN 0.140 nan 8.270 nan 0.000 0.440 74 S N -0.130 115.431 115.700 -0.231 0.000 2.368 74 S HA -0.127 4.343 4.470 0.001 0.000 0.224 74 S C 1.700 176.249 174.600 -0.085 0.000 1.029 74 S CA 0.954 59.038 58.200 -0.193 0.000 0.988 74 S CB -0.150 62.874 63.200 -0.294 0.000 0.838 74 S HN 0.273 nan 8.310 nan 0.000 0.462 75 Y N 2.088 122.348 120.300 -0.068 0.000 2.181 75 Y HA -0.017 4.534 4.550 0.001 0.000 0.288 75 Y C 3.040 178.984 175.900 0.073 0.000 1.146 75 Y CA 0.903 58.999 58.100 -0.006 0.000 1.164 75 Y CB -1.216 37.266 38.460 0.035 0.000 0.982 75 Y HN 0.236 nan 8.280 nan 0.000 0.515 76 S N -0.285 115.573 115.700 0.264 0.000 2.368 76 S HA -0.191 4.280 4.470 0.001 0.000 0.224 76 S C 2.067 176.746 174.600 0.132 0.000 1.029 76 S CA 1.358 59.704 58.200 0.244 0.000 0.988 76 S CB -0.213 63.125 63.200 0.230 0.000 0.838 76 S HN 0.413 nan 8.310 nan 0.000 0.462 77 K N 0.804 121.251 120.400 0.078 0.000 2.026 77 K HA -0.105 4.216 4.320 0.001 0.000 0.208 77 K C 2.182 178.810 176.600 0.046 0.000 1.048 77 K CA 1.176 57.491 56.287 0.046 0.000 0.929 77 K CB -0.296 32.213 32.500 0.015 0.000 0.713 77 K HN 0.229 nan 8.250 nan 0.000 0.439 78 L N 1.477 122.730 121.223 0.051 0.000 1.994 78 L HA -0.158 4.183 4.340 0.001 0.000 0.208 78 L C 1.966 178.848 176.870 0.021 0.000 1.071 78 L CA 1.659 56.519 54.840 0.033 0.000 0.745 78 L CB -0.393 41.691 42.059 0.041 0.000 0.892 78 L HN 0.224 nan 8.230 nan 0.000 0.431 79 L N -1.757 119.481 121.223 0.026 0.000 2.109 79 L HA -0.192 4.148 4.340 0.001 0.000 0.207 79 L C 2.586 179.503 176.870 0.078 0.000 1.086 79 L CA 0.975 55.815 54.840 -0.002 0.000 0.760 79 L CB -0.702 41.327 42.059 -0.050 0.000 0.910 79 L HN 0.359 nan 8.230 nan 0.000 0.437 80 C N 0.194 119.547 119.300 0.088 0.000 2.425 80 C HA -0.092 4.369 4.460 0.001 0.000 0.277 80 C C 2.903 177.928 174.990 0.059 0.000 1.280 80 C CA 0.913 59.977 59.018 0.076 0.000 1.744 80 C CB -1.469 26.309 27.740 0.064 0.000 1.989 80 C HN 0.704 nan 8.230 nan 0.000 0.491 81 G N 0.266 109.097 108.800 0.051 0.000 2.418 81 G HA2 -0.167 3.794 3.960 0.001 0.000 0.217 81 G HA3 -0.167 3.794 3.960 0.001 0.000 0.217 81 G C 1.566 176.502 174.900 0.061 0.000 1.158 81 G CA 0.598 45.723 45.100 0.043 0.000 0.771 81 G HN 0.517 nan 8.290 nan 0.000 0.545 82 L N -0.112 121.159 121.223 0.081 0.000 2.056 82 L HA 0.027 4.368 4.340 0.001 0.000 0.207 82 L C 2.889 179.877 176.870 0.197 0.000 1.078 82 L CA 0.534 55.459 54.840 0.141 0.000 0.749 82 L CB -0.322 41.817 42.059 0.133 0.000 0.901 82 L HN 0.183 nan 8.230 nan 0.000 0.433 83 L N -0.700 120.630 121.223 0.177 0.000 2.141 83 L HA -0.166 4.175 4.340 0.001 0.000 0.209 83 L C 2.794 179.696 176.870 0.053 0.000 1.094 83 L CA 1.000 55.931 54.840 0.151 0.000 0.763 83 L CB -0.675 41.469 42.059 0.142 0.000 0.908 83 L HN 0.241 nan 8.230 nan 0.000 0.437 84 A N -0.213 122.631 122.820 0.040 0.000 1.897 84 A HA -0.212 4.108 4.320 0.001 0.000 0.215 84 A C 2.271 179.857 177.584 0.004 0.000 1.181 84 A CA 1.536 53.577 52.037 0.007 0.000 0.620 84 A CB -0.369 18.633 19.000 0.004 0.000 0.821 84 A HN 0.424 nan 8.150 nan 0.000 0.443 85 E N -0.847 119.367 120.200 0.025 0.000 2.046 85 E HA -0.176 4.174 4.350 0.001 0.000 0.190 85 E C 2.160 178.763 176.600 0.006 0.000 0.982 85 E CA 0.858 57.270 56.400 0.020 0.000 0.800 85 E CB 0.021 29.744 29.700 0.039 0.000 0.756 85 E HN 0.303 nan 8.360 nan 0.000 0.449 86 R N -0.175 120.334 120.500 0.015 0.000 2.112 86 R HA 0.117 4.457 4.340 0.001 0.000 0.216 86 R C 2.083 178.274 176.300 -0.181 0.000 1.080 86 R CA 0.668 56.732 56.100 -0.060 0.000 0.996 86 R CB -0.146 30.150 30.300 -0.007 0.000 0.902 86 R HN 0.293 nan 8.270 nan 0.000 0.449 87 L N -0.039 121.085 121.223 -0.164 0.000 2.766 87 L HA 0.319 4.660 4.340 0.001 0.000 0.242 87 L C 0.024 176.835 176.870 -0.097 0.000 1.136 87 L CA -0.170 54.564 54.840 -0.177 0.000 0.933 87 L CB 0.255 42.196 42.059 -0.197 0.000 1.241 87 L HN 0.062 nan 8.230 nan 0.000 0.522 88 R N 0.614 121.074 120.500 -0.066 0.000 3.651 88 R HA -0.141 4.200 4.340 0.001 0.000 0.292 88 R C -0.325 175.943 176.300 -0.053 0.000 1.161 88 R CA 0.498 56.568 56.100 -0.051 0.000 0.787 88 R CB -2.166 28.103 30.300 -0.051 0.000 1.249 88 R HN 0.305 nan 8.270 nan 0.000 0.476 89 I N 0.494 121.033 120.570 -0.052 0.000 2.331 89 I HA 0.105 4.275 4.170 0.001 0.000 0.292 89 I C 1.082 177.155 176.117 -0.073 0.000 0.998 89 I CA -0.293 60.967 61.300 -0.067 0.000 1.267 89 I CB 1.750 39.715 38.000 -0.059 0.000 1.386 89 I HN 0.029 nan 8.210 nan 0.000 0.476 90 S N 7.194 122.833 115.700 -0.102 0.000 2.533 90 S HA 0.162 4.633 4.470 0.001 0.000 0.282 90 S C -1.445 173.076 174.600 -0.131 0.000 1.304 90 S CA -1.052 57.085 58.200 -0.105 0.000 1.063 90 S CB 0.856 63.984 63.200 -0.120 0.000 0.881 90 S HN 0.371 nan 8.310 nan 0.000 0.493 91 P HA -0.120 nan 4.420 nan 0.000 0.217 91 P C 0.589 177.817 177.300 -0.121 0.000 1.148 91 P CA 1.105 64.163 63.100 -0.070 0.000 0.828 91 P CB -0.061 31.625 31.700 -0.024 0.000 0.783 92 D N -1.561 118.748 120.400 -0.152 0.000 2.336 92 D HA -0.072 4.569 4.640 0.001 0.000 0.229 92 D C 0.935 176.947 176.300 -0.480 0.000 1.061 92 D CA 0.358 54.246 54.000 -0.187 0.000 0.875 92 D CB -0.564 40.176 40.800 -0.099 0.000 0.904 92 D HN 0.171 nan 8.370 nan 0.000 0.525 93 R N -0.052 120.057 120.500 -0.652 0.000 2.662 93 R HA 0.323 4.664 4.340 0.001 0.000 0.396 93 R C -0.851 174.836 176.300 -1.023 0.000 1.096 93 R CA -0.260 55.041 56.100 -1.331 0.000 1.081 93 R CB 1.490 31.316 30.300 -0.790 0.000 1.382 93 R HN -0.003 nan 8.270 nan 0.000 0.580 94 V N 1.289 120.862 119.914 -0.568 0.000 2.540 94 V HA 0.389 4.510 4.120 0.001 0.000 0.302 94 V C -1.003 175.124 176.094 0.054 0.000 1.035 94 V CA -0.856 61.347 62.300 -0.163 0.000 0.873 94 V CB 1.797 33.602 31.823 -0.030 0.000 0.992 94 V HN 0.071 nan 8.190 nan 0.000 0.428 95 Y N 4.286 124.724 120.300 0.231 0.000 2.393 95 Y HA 0.688 5.237 4.550 -0.001 0.000 0.341 95 Y C 0.047 175.987 175.900 0.067 0.000 0.988 95 Y CA -1.640 56.566 58.100 0.177 0.000 1.078 95 Y CB 1.897 40.466 38.460 0.182 0.000 1.203 95 Y HN 0.426 nan 8.280 nan 0.000 0.453 96 I N 3.961 124.632 120.570 0.168 0.000 2.439 96 I HA 0.299 4.469 4.170 0.001 0.000 0.285 96 I C -0.781 175.143 176.117 -0.322 0.000 1.021 96 I CA -0.843 60.402 61.300 -0.092 0.000 1.091 96 I CB 1.361 39.256 38.000 -0.174 0.000 1.242 96 I HN 0.478 nan 8.210 nan 0.000 0.439 97 N N 5.649 124.159 118.700 -0.317 0.000 2.434 97 N HA 0.321 5.061 4.740 0.001 0.000 0.272 97 N C -1.184 173.914 175.510 -0.687 0.000 1.040 97 N CA -0.192 52.596 53.050 -0.437 0.000 0.956 97 N CB 1.010 39.319 38.487 -0.297 0.000 1.108 97 N HN 0.328 nan 8.380 nan 0.000 0.481 98 Y N 1.738 121.785 120.300 -0.421 0.000 2.330 98 Y HA 0.334 4.885 4.550 0.001 0.000 0.336 98 Y C -0.434 175.107 175.900 -0.598 0.000 1.036 98 Y CA -0.498 57.402 58.100 -0.335 0.000 1.125 98 Y CB 0.846 39.243 38.460 -0.106 0.000 1.194 98 Y HN 0.372 nan 8.280 nan 0.000 0.469 99 Y N 1.336 121.618 120.300 -0.030 0.000 2.331 99 Y HA 0.235 4.786 4.550 0.001 0.000 0.334 99 Y C -0.454 175.475 175.900 0.048 0.000 0.960 99 Y CA -1.445 56.627 58.100 -0.047 0.000 1.130 99 Y CB 1.378 39.708 38.460 -0.217 0.000 1.164 99 Y HN 0.495 nan 8.280 nan 0.000 0.458 100 D N 4.309 124.820 120.400 0.185 0.000 2.411 100 D HA 0.193 4.833 4.640 0.001 0.000 0.225 100 D C -0.570 175.825 176.300 0.159 0.000 1.156 100 D CA -0.193 53.896 54.000 0.148 0.000 0.874 100 D CB 0.540 41.399 40.800 0.097 0.000 1.034 100 D HN 0.303 nan 8.370 nan 0.000 0.502 101 M N 2.781 122.480 119.600 0.165 0.000 2.216 101 M HA 0.177 4.657 4.480 0.001 0.000 0.356 101 M C 0.533 176.900 176.300 0.111 0.000 1.205 101 M CA -0.544 54.848 55.300 0.153 0.000 1.122 101 M CB 0.692 33.393 32.600 0.168 0.000 1.571 101 M HN 0.312 nan 8.290 nan 0.000 0.464 102 N N 1.563 120.323 118.700 0.101 0.000 2.513 102 N HA 0.167 4.908 4.740 0.001 0.000 0.268 102 N C 0.655 176.227 175.510 0.102 0.000 1.180 102 N CA 0.260 53.362 53.050 0.087 0.000 0.948 102 N CB 1.270 39.802 38.487 0.075 0.000 1.083 102 N HN 0.735 nan 8.380 nan 0.000 0.455 103 A N 3.958 126.839 122.820 0.103 0.000 1.978 103 A HA -0.130 4.191 4.320 0.001 0.000 0.220 103 A C 1.973 179.655 177.584 0.163 0.000 1.170 103 A CA 1.977 54.106 52.037 0.153 0.000 0.636 103 A CB -0.661 18.423 19.000 0.140 0.000 0.810 103 A HN 0.790 nan 8.150 nan 0.000 0.448 104 A N -0.456 122.428 122.820 0.108 0.000 2.119 104 A HA -0.055 4.266 4.320 0.001 0.000 0.217 104 A C 1.450 179.077 177.584 0.071 0.000 1.153 104 A CA 1.186 53.271 52.037 0.080 0.000 0.692 104 A CB -0.547 18.488 19.000 0.058 0.000 0.799 104 A HN 0.701 nan 8.150 nan 0.000 0.458 105 N N -0.767 117.984 118.700 0.085 0.000 2.251 105 N HA 0.259 5.000 4.740 0.001 0.000 0.217 105 N C -1.136 174.425 175.510 0.085 0.000 1.124 105 N CA -0.171 52.921 53.050 0.071 0.000 0.843 105 N CB 1.067 39.596 38.487 0.068 0.000 1.024 105 N HN 0.136 nan 8.380 nan 0.000 0.501 106 V N 0.821 120.810 119.914 0.126 0.000 2.443 106 V HA 0.506 4.627 4.120 0.001 0.000 0.293 106 V C 0.438 176.592 176.094 0.100 0.000 1.021 106 V CA -0.976 61.422 62.300 0.164 0.000 0.848 106 V CB 1.399 33.415 31.823 0.320 0.000 0.998 106 V HN 0.105 nan 8.190 nan 0.000 0.424 107 G N 3.147 111.974 108.800 0.045 0.000 2.377 107 G HA2 0.580 4.541 3.960 0.001 0.000 0.299 107 G HA3 0.580 4.541 3.960 0.001 0.000 0.299 107 G C -1.551 173.364 174.900 0.025 0.000 1.150 107 G CA -0.419 44.667 45.100 -0.025 0.000 0.847 107 G HN 0.840 nan 8.290 nan 0.000 0.501 108 W N 2.141 123.237 121.300 -0.340 0.000 3.707 108 W HA 0.402 5.063 4.660 0.001 0.000 0.294 108 W C -0.074 176.274 176.519 -0.284 0.000 1.248 108 W CA -0.826 56.335 57.345 -0.307 0.000 1.217 108 W CB 0.585 29.786 29.460 -0.431 0.000 1.306 108 W HN 0.801 nan 8.180 nan 0.000 0.532 109 N N 5.144 123.241 118.700 -1.004 0.000 2.725 109 N HA -0.304 4.437 4.740 0.001 0.000 0.251 109 N C 0.176 175.360 175.510 -0.543 0.000 1.031 109 N CA 1.362 53.795 53.050 -1.028 0.000 0.720 109 N CB -0.713 36.669 38.487 -1.842 0.000 0.930 109 N HN 0.761 nan 8.380 nan 0.000 0.543 110 N N -1.882 116.609 118.700 -0.348 0.000 2.948 110 N HA -0.168 4.573 4.740 0.001 0.000 0.239 110 N C -0.425 174.977 175.510 -0.180 0.000 0.954 110 N CA 1.472 54.388 53.050 -0.223 0.000 0.941 110 N CB -1.186 37.179 38.487 -0.203 0.000 1.101 110 N HN 0.585 nan 8.380 nan 0.000 0.579 111 S N -1.743 113.836 115.700 -0.203 0.000 2.973 111 S HA 0.741 5.212 4.470 0.001 0.000 0.317 111 S C -0.476 174.028 174.600 -0.160 0.000 1.196 111 S CA 0.345 58.456 58.200 -0.148 0.000 0.894 111 S CB 1.432 64.555 63.200 -0.129 0.000 1.292 111 S HN 0.340 nan 8.310 nan 0.000 0.614 112 T N -0.958 113.517 114.554 -0.132 0.000 2.883 112 T HA 0.650 5.000 4.350 0.001 0.000 0.284 112 T C -0.134 174.466 174.700 -0.166 0.000 1.041 112 T CA -0.393 61.620 62.100 -0.144 0.000 1.007 112 T CB 0.505 69.360 68.868 -0.022 0.000 1.220 112 T HN 0.329 nan 8.240 nan 0.000 0.552 113 F N 0.863 120.859 119.950 0.077 0.000 2.797 113 F HA 0.534 5.062 4.527 0.001 0.000 0.302 113 F C 1.843 177.666 175.800 0.038 0.000 1.130 113 F CA -0.409 57.623 58.000 0.053 0.000 1.387 113 F CB -0.797 38.207 39.000 0.006 0.000 1.107 113 F HN 0.815 nan 8.300 nan 0.000 0.577 114 A N 0.000 122.922 122.820 0.169 0.000 2.254 114 A HA 0.000 4.321 4.320 0.001 0.000 0.244 114 A CA 0.000 52.105 52.037 0.112 0.000 0.836 114 A CB 0.000 19.045 19.000 0.075 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486