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 2inn_1_F DATA FIRST_RESID 2 DATA SEQUENCE SVNALYDYKF EPKDKVENFH GXQLLYVYWP DHLLFCAPFA LLVQPGXTFS DATA SEQUENCE ALVDEILKPA TAAHPDSAKA DFLNAEWLLN DEPFTPKADA SLKEQGIDHK DATA SEQUENCE SXLTVTTPGL KGXANAGY 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 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.207 58.200 0.011 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 V N 3.699 123.617 119.914 0.007 0.000 2.963 3 V HA 0.369 4.489 4.120 -0.000 0.000 0.306 3 V C -0.052 175.985 176.094 -0.095 0.000 1.077 3 V CA 0.026 62.294 62.300 -0.055 0.000 1.124 3 V CB 0.851 32.648 31.823 -0.044 0.000 0.987 3 V HN 0.863 nan 8.190 nan 0.000 0.487 4 N N 3.516 122.117 118.700 -0.166 0.000 2.354 4 N HA 0.749 5.489 4.740 -0.000 0.000 0.287 4 N C -0.707 174.663 175.510 -0.235 0.000 1.016 4 N CA -0.200 52.759 53.050 -0.151 0.000 0.871 4 N CB 2.128 40.549 38.487 -0.110 0.000 1.299 4 N HN 0.804 nan 8.380 nan 0.000 0.482 5 A N 0.939 123.625 122.820 -0.224 0.000 2.599 5 A HA 0.377 4.697 4.320 -0.000 0.000 0.290 5 A C -0.261 177.185 177.584 -0.231 0.000 1.101 5 A CA -0.458 51.382 52.037 -0.328 0.000 0.674 5 A CB 0.680 19.335 19.000 -0.575 0.000 1.277 5 A HN 0.412 nan 8.150 nan 0.000 0.419 6 L N 0.621 121.700 121.223 -0.241 0.000 2.650 6 L HA 0.208 4.548 4.340 -0.000 0.000 0.235 6 L C -0.014 176.878 176.870 0.037 0.000 1.149 6 L CA 1.321 56.113 54.840 -0.079 0.000 0.887 6 L CB -2.039 40.022 42.059 0.003 0.000 1.021 6 L HN 0.688 nan 8.230 nan 0.000 0.441 7 Y N -5.330 115.029 120.300 0.099 0.000 2.840 7 Y HA 0.506 5.056 4.550 -0.000 0.000 0.324 7 Y C -0.429 175.531 175.900 0.100 0.000 1.378 7 Y CA -2.656 55.496 58.100 0.088 0.000 1.077 7 Y CB -0.012 38.503 38.460 0.091 0.000 1.361 7 Y HN -0.202 nan 8.280 nan 0.000 0.459 8 D N 0.838 121.480 120.400 0.403 0.000 2.363 8 D HA 0.032 4.672 4.640 -0.000 0.000 0.263 8 D C -1.431 175.099 176.300 0.383 0.000 1.258 8 D CA 0.551 54.705 54.000 0.256 0.000 0.907 8 D CB -0.157 40.707 40.800 0.108 0.000 1.107 8 D HN 0.571 nan 8.370 nan 0.000 0.495 9 Y N 3.793 124.174 120.300 0.135 0.000 2.802 9 Y HA 0.299 4.849 4.550 -0.000 0.000 0.330 9 Y C -0.662 175.292 175.900 0.090 0.000 1.193 9 Y CA -0.621 57.602 58.100 0.205 0.000 1.427 9 Y CB 0.056 38.560 38.460 0.073 0.000 1.357 9 Y HN 0.131 nan 8.280 nan 0.000 0.501 10 K N 4.365 124.574 120.400 -0.318 0.000 2.324 10 K HA 0.640 4.960 4.320 -0.000 0.000 0.253 10 K C -1.719 174.363 176.600 -0.864 0.000 0.932 10 K CA -0.314 55.745 56.287 -0.379 0.000 0.799 10 K CB 1.781 34.158 32.500 -0.206 0.000 1.154 10 K HN 0.339 nan 8.250 nan 0.000 0.425 11 F N 0.337 120.233 119.950 -0.089 0.000 2.654 11 F HA 0.255 4.782 4.527 -0.000 0.000 0.308 11 F C -0.123 175.653 175.800 -0.040 0.000 1.108 11 F CA -1.092 56.854 58.000 -0.090 0.000 0.957 11 F CB 1.622 40.539 39.000 -0.139 0.000 1.309 11 F HN 0.225 nan 8.300 nan 0.000 0.446 12 E N 2.455 122.746 120.200 0.153 0.000 2.376 12 E HA 0.217 4.567 4.350 -0.000 0.000 0.266 12 E C -2.246 174.420 176.600 0.110 0.000 1.009 12 E CA -1.552 54.905 56.400 0.096 0.000 0.902 12 E CB 0.176 29.915 29.700 0.064 0.000 0.972 12 E HN 0.192 nan 8.360 nan 0.000 0.439 13 P HA 0.035 nan 4.420 nan 0.000 0.266 13 P C 0.603 177.957 177.300 0.090 0.000 1.195 13 P CA -0.015 63.146 63.100 0.101 0.000 0.768 13 P CB 0.693 32.462 31.700 0.115 0.000 0.838 14 K N 0.911 121.360 120.400 0.081 0.000 2.288 14 K HA -0.056 4.264 4.320 -0.000 0.000 0.201 14 K C 0.005 176.667 176.600 0.103 0.000 1.048 14 K CA 1.041 57.361 56.287 0.057 0.000 0.956 14 K CB 0.019 32.541 32.500 0.036 0.000 0.746 14 K HN 0.465 nan 8.250 nan 0.000 0.461 15 D N 1.478 122.004 120.400 0.209 0.000 2.722 15 D HA 0.067 4.707 4.640 -0.000 0.000 0.239 15 D C -0.473 176.156 176.300 0.549 0.000 1.249 15 D CA 0.101 54.361 54.000 0.434 0.000 0.830 15 D CB 0.091 41.148 40.800 0.428 0.000 1.025 15 D HN -0.017 nan 8.370 nan 0.000 0.486 16 K N 0.264 120.843 120.400 0.297 0.000 2.448 16 K HA 0.019 4.339 4.320 -0.000 0.000 0.278 16 K C 1.377 178.086 176.600 0.182 0.000 1.009 16 K CA -0.244 56.170 56.287 0.212 0.000 0.995 16 K CB 1.718 34.268 32.500 0.083 0.000 0.917 16 K HN -0.155 nan 8.250 nan 0.000 0.481 17 V N 3.188 123.052 119.914 -0.083 0.000 2.527 17 V HA -0.275 3.845 4.120 -0.000 0.000 0.255 17 V C 1.193 177.263 176.094 -0.040 0.000 1.081 17 V CA 1.988 64.043 62.300 -0.407 0.000 1.092 17 V CB -0.386 31.146 31.823 -0.485 0.000 0.673 17 V HN 0.723 nan 8.190 nan 0.000 0.470 18 E N 0.520 120.700 120.200 -0.034 0.000 2.331 18 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 18 E C 1.725 178.239 176.600 -0.143 0.000 1.008 18 E CA 1.109 57.468 56.400 -0.069 0.000 0.843 18 E CB -0.419 29.241 29.700 -0.066 0.000 0.761 18 E HN 0.632 nan 8.360 nan 0.000 0.507 19 N N -0.835 117.766 118.700 -0.166 0.000 2.353 19 N HA 0.029 4.769 4.740 -0.000 0.000 0.185 19 N C -0.084 175.037 175.510 -0.649 0.000 1.098 19 N CA 0.272 53.043 53.050 -0.465 0.000 0.872 19 N CB 0.198 38.377 38.487 -0.512 0.000 0.970 19 N HN 0.157 nan 8.380 nan 0.000 0.467 20 F N 0.443 120.310 119.950 -0.139 0.000 2.684 20 F HA 0.258 4.785 4.527 -0.000 0.000 0.298 20 F C 0.244 176.114 175.800 0.117 0.000 1.120 20 F CA -0.381 57.644 58.000 0.041 0.000 1.332 20 F CB -0.424 38.568 39.000 -0.013 0.000 0.986 20 F HN 0.062 nan 8.300 nan 0.000 0.524 21 H N -0.436 118.661 119.070 0.046 0.000 2.756 21 H HA -0.120 4.436 4.556 -0.000 0.000 0.315 21 H C 1.128 176.475 175.328 0.033 0.000 1.210 21 H CA 0.553 56.613 56.048 0.021 0.000 1.150 21 H CB -1.414 28.357 29.762 0.015 0.000 1.463 21 H HN 0.607 nan 8.280 nan 0.000 0.427 25 L N 1.996 123.140 121.223 -0.131 0.000 2.325 25 L HA 0.668 5.008 4.340 -0.000 0.000 0.278 25 L C -0.691 175.927 176.870 -0.420 0.000 1.023 25 L CA -0.738 53.869 54.840 -0.389 0.000 0.811 25 L CB 1.702 43.393 42.059 -0.613 0.000 1.249 25 L HN 0.534 nan 8.230 nan 0.000 0.431 26 L N 2.215 123.151 121.223 -0.478 0.000 2.408 26 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 26 L C -1.441 175.109 176.870 -0.534 0.000 0.986 26 L CA -0.613 53.980 54.840 -0.412 0.000 0.820 26 L CB 2.244 44.191 42.059 -0.187 0.000 1.303 26 L HN 0.422 nan 8.230 nan 0.000 0.411 27 Y N 2.716 123.019 120.300 0.005 0.000 2.361 27 Y HA 0.590 5.140 4.550 -0.000 0.000 0.332 27 Y C -0.026 175.933 175.900 0.099 0.000 1.101 27 Y CA -0.834 57.293 58.100 0.046 0.000 1.137 27 Y CB 1.917 40.386 38.460 0.016 0.000 1.207 27 Y HN 0.118 nan 8.280 nan 0.000 0.463 28 V N 3.580 123.681 119.914 0.313 0.000 2.577 28 V HA 0.323 4.443 4.120 -0.000 0.000 0.303 28 V C -1.357 174.911 176.094 0.291 0.000 1.042 28 V CA -1.348 61.118 62.300 0.278 0.000 0.872 28 V CB 1.715 33.681 31.823 0.239 0.000 0.998 28 V HN 0.767 nan 8.190 nan 0.000 0.423 29 Y N 4.223 124.575 120.300 0.086 0.000 2.350 29 Y HA 0.627 5.177 4.550 -0.000 0.000 0.338 29 Y C -1.360 174.614 175.900 0.123 0.000 0.961 29 Y CA -0.960 57.168 58.100 0.046 0.000 1.100 29 Y CB 1.765 40.242 38.460 0.028 0.000 1.179 29 Y HN 0.760 nan 8.280 nan 0.000 0.454 30 W N 11.099 132.270 121.300 -0.215 0.000 2.338 30 W HA 0.540 5.200 4.660 -0.000 0.000 0.315 30 W C -2.951 173.357 176.519 -0.352 0.000 1.005 30 W CA -3.534 53.627 57.345 -0.306 0.000 1.380 30 W CB 0.720 30.114 29.460 -0.110 0.000 1.235 30 W HN 0.420 nan 8.180 nan 0.000 0.409 31 P HA -0.035 nan 4.420 nan 0.000 0.270 31 P C 0.047 177.136 177.300 -0.351 0.000 1.221 31 P CA 1.109 63.935 63.100 -0.456 0.000 0.788 31 P CB 0.661 32.145 31.700 -0.359 0.000 0.904 32 D N -1.118 119.093 120.400 -0.315 0.000 3.039 32 D HA -0.207 4.433 4.640 -0.000 0.000 0.222 32 D C -0.341 175.346 176.300 -1.021 0.000 1.179 32 D CA 1.354 55.033 54.000 -0.536 0.000 0.880 32 D CB -1.934 38.532 40.800 -0.557 0.000 1.115 32 D HN 0.639 nan 8.370 nan 0.000 0.416 33 H N -1.019 117.761 119.070 -0.484 0.000 2.676 33 H HA 0.352 4.908 4.556 -0.000 0.000 0.238 33 H C 1.477 176.652 175.328 -0.254 0.000 1.276 33 H CA -0.334 55.357 56.048 -0.596 0.000 0.983 33 H CB -0.008 28.930 29.762 -1.373 0.000 2.000 33 H HN 0.008 nan 8.280 nan 0.000 0.584 34 L N 0.415 121.574 121.223 -0.106 0.000 2.551 34 L HA -0.187 4.153 4.340 -0.000 0.000 0.230 34 L C 2.193 179.009 176.870 -0.091 0.000 1.163 34 L CA 0.630 55.482 54.840 0.020 0.000 0.826 34 L CB -0.235 41.896 42.059 0.120 0.000 0.943 34 L HN 0.453 nan 8.230 nan 0.000 0.452 35 L N -0.168 120.669 121.223 -0.644 0.000 2.103 35 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 35 L C 0.542 177.065 176.870 -0.578 0.000 1.080 35 L CA 1.588 55.786 54.840 -1.070 0.000 0.764 35 L CB -0.356 40.889 42.059 -1.357 0.000 0.890 35 L HN -0.046 nan 8.230 nan 0.000 0.435 36 F N 0.068 120.001 119.950 -0.029 0.000 2.375 36 F HA 0.189 4.716 4.527 -0.000 0.000 0.362 36 F C 1.922 177.694 175.800 -0.047 0.000 1.129 36 F CA -0.483 57.509 58.000 -0.012 0.000 1.154 36 F CB 0.098 39.047 39.000 -0.086 0.000 1.205 36 F HN 0.201 nan 8.300 nan 0.000 0.513 37 C N 1.118 120.483 119.300 0.107 0.000 2.403 37 C HA 0.287 4.747 4.460 -0.000 0.000 0.282 37 C C 1.109 176.104 174.990 0.008 0.000 1.297 37 C CA 0.400 59.455 59.018 0.061 0.000 1.785 37 C CB -1.491 26.282 27.740 0.055 0.000 1.963 37 C HN 0.799 nan 8.230 nan 0.000 0.507 38 A N -0.333 122.471 122.820 -0.026 0.000 2.587 38 A HA 0.787 5.107 4.320 -0.000 0.000 0.293 38 A C -2.913 174.547 177.584 -0.206 0.000 1.087 38 A CA -1.227 50.745 52.037 -0.110 0.000 0.692 38 A CB 0.240 19.188 19.000 -0.086 0.000 1.291 38 A HN 0.203 nan 8.150 nan 0.000 0.407 39 P HA 0.342 nan 4.420 nan 0.000 0.267 39 P C -0.674 176.524 177.300 -0.171 0.000 1.200 39 P CA 0.228 63.221 63.100 -0.178 0.000 0.772 39 P CB 0.034 31.695 31.700 -0.064 0.000 0.855 40 F N 0.715 120.735 119.950 0.118 0.000 2.496 40 F HA 0.364 4.891 4.527 -0.000 0.000 0.344 40 F C 1.139 177.057 175.800 0.198 0.000 1.155 40 F CA -0.053 58.001 58.000 0.091 0.000 1.302 40 F CB -0.038 38.957 39.000 -0.008 0.000 1.159 40 F HN 0.202 nan 8.300 nan 0.000 0.595 41 A N 4.407 127.462 122.820 0.392 0.000 2.287 41 A HA 0.763 5.083 4.320 -0.000 0.000 0.317 41 A C -1.012 176.635 177.584 0.105 0.000 1.220 41 A CA -0.605 51.608 52.037 0.295 0.000 0.835 41 A CB 0.301 19.506 19.000 0.342 0.000 1.180 41 A HN 0.740 nan 8.150 nan 0.000 0.500 42 L N 2.544 123.739 121.223 -0.047 0.000 2.365 42 L HA 0.509 4.849 4.340 -0.000 0.000 0.273 42 L C -0.858 175.937 176.870 -0.125 0.000 1.000 42 L CA -0.903 53.890 54.840 -0.079 0.000 0.819 42 L CB 1.959 43.959 42.059 -0.098 0.000 1.284 42 L HN 0.623 nan 8.230 nan 0.000 0.418 43 L N 4.156 125.333 121.223 -0.076 0.000 2.264 43 L HA 0.583 4.923 4.340 -0.000 0.000 0.287 43 L C -0.597 176.236 176.870 -0.061 0.000 1.039 43 L CA 0.013 54.815 54.840 -0.063 0.000 0.829 43 L CB 1.286 43.348 42.059 0.004 0.000 1.211 43 L HN 0.319 nan 8.230 nan 0.000 0.427 44 V N 3.681 123.549 119.914 -0.075 0.000 2.960 44 V HA 0.460 4.580 4.120 -0.000 0.000 0.315 44 V C -0.396 175.674 176.094 -0.040 0.000 1.087 44 V CA -0.886 61.376 62.300 -0.064 0.000 0.982 44 V CB 2.346 34.118 31.823 -0.085 0.000 1.039 44 V HN 0.549 nan 8.190 nan 0.000 0.437 45 Q N 3.054 122.834 119.800 -0.032 0.000 2.307 45 Q HA 0.213 4.553 4.340 -0.000 0.000 0.261 45 Q C -1.733 174.257 176.000 -0.016 0.000 1.051 45 Q CA -1.618 54.173 55.803 -0.019 0.000 0.911 45 Q CB 1.183 29.910 28.738 -0.018 0.000 1.227 45 Q HN 0.423 nan 8.270 nan 0.000 0.418 46 P HA -0.182 nan 4.420 nan 0.000 0.217 46 P C 0.629 177.931 177.300 0.003 0.000 1.151 46 P CA 1.181 64.279 63.100 -0.005 0.000 0.849 46 P CB 0.213 31.911 31.700 -0.004 0.000 0.787 50 F N 1.435 121.346 119.950 -0.066 0.000 2.031 50 F HA -0.038 4.489 4.527 -0.000 0.000 0.295 50 F C 2.931 178.681 175.800 -0.084 0.000 1.133 50 F CA 2.518 60.461 58.000 -0.094 0.000 1.188 50 F CB -0.472 38.450 39.000 -0.131 0.000 0.974 50 F HN 0.666 nan 8.300 nan 0.000 0.473 51 S N 0.251 115.978 115.700 0.045 0.000 2.381 51 S HA -0.352 4.118 4.470 -0.000 0.000 0.230 51 S C 2.112 176.657 174.600 -0.092 0.000 1.052 51 S CA 1.301 59.484 58.200 -0.028 0.000 1.068 51 S CB -0.964 62.244 63.200 0.013 0.000 0.918 51 S HN 0.553 nan 8.310 nan 0.000 0.448 52 A N 1.494 124.270 122.820 -0.072 0.000 1.834 52 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 52 A C 2.111 179.614 177.584 -0.134 0.000 1.203 52 A CA 1.808 53.797 52.037 -0.079 0.000 0.621 52 A CB -1.207 17.762 19.000 -0.052 0.000 0.841 52 A HN 0.438 nan 8.150 nan 0.000 0.446 53 L N 0.244 121.361 121.223 -0.176 0.000 2.017 53 L HA -0.286 4.054 4.340 -0.000 0.000 0.234 53 L C 2.284 178.985 176.870 -0.283 0.000 1.097 53 L CA 2.944 57.639 54.840 -0.242 0.000 0.816 53 L CB -0.786 41.084 42.059 -0.315 0.000 0.914 53 L HN 0.228 nan 8.230 nan 0.000 0.444 54 V N 0.006 119.692 119.914 -0.381 0.000 2.428 54 V HA -0.354 3.766 4.120 -0.000 0.000 0.255 54 V C 1.987 178.000 176.094 -0.134 0.000 1.080 54 V CA 2.203 64.347 62.300 -0.259 0.000 1.083 54 V CB -1.025 30.676 31.823 -0.204 0.000 0.665 54 V HN 0.643 nan 8.190 nan 0.000 0.461 55 D N -0.975 119.358 120.400 -0.112 0.000 2.431 55 D HA -0.011 4.629 4.640 -0.000 0.000 0.235 55 D C 2.015 178.264 176.300 -0.085 0.000 0.980 55 D CA 0.437 54.395 54.000 -0.070 0.000 0.912 55 D CB -0.030 40.742 40.800 -0.047 0.000 1.056 55 D HN 0.447 nan 8.370 nan 0.000 0.494 56 E N -0.194 119.948 120.200 -0.097 0.000 2.347 56 E HA -0.047 4.302 4.350 -0.000 0.000 0.196 56 E C 1.069 177.598 176.600 -0.118 0.000 1.008 56 E CA 0.567 56.911 56.400 -0.092 0.000 0.852 56 E CB 0.486 30.137 29.700 -0.080 0.000 0.783 56 E HN 0.174 nan 8.360 nan 0.000 0.505 57 I N -1.521 118.953 120.570 -0.160 0.000 3.493 57 I HA -0.054 4.116 4.170 -0.000 0.000 0.262 57 I C 1.542 177.485 176.117 -0.289 0.000 1.085 57 I CA 0.077 61.254 61.300 -0.204 0.000 1.692 57 I CB -1.229 36.651 38.000 -0.201 0.000 1.712 57 I HN 0.073 nan 8.210 nan 0.000 0.412 58 L N 1.930 122.960 121.223 -0.322 0.000 2.046 58 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 58 L C 2.395 178.992 176.870 -0.455 0.000 1.077 58 L CA 2.273 56.845 54.840 -0.446 0.000 0.747 58 L CB -0.742 41.050 42.059 -0.445 0.000 0.896 58 L HN 0.246 nan 8.230 nan 0.000 0.432 59 K N -0.412 119.826 120.400 -0.271 0.000 1.984 59 K HA -0.045 4.275 4.320 -0.000 0.000 0.209 59 K C -0.447 176.085 176.600 -0.114 0.000 1.046 59 K CA 1.426 57.647 56.287 -0.110 0.000 0.934 59 K CB -1.184 31.319 32.500 0.004 0.000 0.717 59 K HN 0.216 nan 8.250 nan 0.000 0.438 60 P HA -0.246 nan 4.420 nan 0.000 0.214 60 P C 0.955 178.157 177.300 -0.163 0.000 1.169 60 P CA 2.308 65.343 63.100 -0.109 0.000 0.908 60 P CB -0.241 31.389 31.700 -0.116 0.000 0.791 61 A N -0.887 121.734 122.820 -0.332 0.000 2.009 61 A HA -0.261 4.059 4.320 -0.000 0.000 0.222 61 A C 2.060 179.360 177.584 -0.474 0.000 1.175 61 A CA 2.908 54.605 52.037 -0.567 0.000 0.651 61 A CB -1.899 16.420 19.000 -1.135 0.000 0.815 61 A HN 0.426 nan 8.150 nan 0.000 0.459 62 T N -3.483 110.904 114.554 -0.278 0.000 3.037 62 T HA 0.460 4.810 4.350 -0.000 0.000 0.252 62 T C 1.863 176.743 174.700 0.300 0.000 1.073 62 T CA 1.113 63.218 62.100 0.008 0.000 1.091 62 T CB -0.313 68.550 68.868 -0.008 0.000 0.935 62 T HN 0.921 nan 8.240 nan 0.000 0.488 63 A N 2.814 125.731 122.820 0.161 0.000 1.762 63 A HA -0.294 4.026 4.320 -0.000 0.000 0.285 63 A C 2.666 180.410 177.584 0.268 0.000 2.926 63 A CA 3.208 55.350 52.037 0.176 0.000 0.873 63 A CB -1.771 17.290 19.000 0.101 0.000 0.820 63 A HN 1.130 nan 8.150 nan 0.000 0.524 64 A N -2.422 120.598 122.820 0.334 0.000 2.234 64 A HA -0.071 4.248 4.320 -0.000 0.000 0.216 64 A C 1.231 178.955 177.584 0.234 0.000 1.167 64 A CA 1.399 53.597 52.037 0.269 0.000 0.698 64 A CB -0.591 18.566 19.000 0.262 0.000 0.779 64 A HN 0.740 nan 8.150 nan 0.000 0.475 65 H N -0.789 118.472 119.070 0.318 0.000 2.519 65 H HA 0.279 4.835 4.556 -0.000 0.000 0.316 65 H C -1.831 173.628 175.328 0.220 0.000 1.065 65 H CA -2.063 54.134 56.048 0.249 0.000 1.264 65 H CB 1.566 31.586 29.762 0.430 0.000 1.413 65 H HN -0.036 nan 8.280 nan 0.000 0.465 66 P HA -0.254 nan 4.420 nan 0.000 0.224 66 P C 0.797 178.299 177.300 0.337 0.000 1.153 66 P CA 1.783 65.006 63.100 0.205 0.000 0.947 66 P CB 0.382 32.133 31.700 0.084 0.000 0.790 67 D N -1.587 119.149 120.400 0.559 0.000 2.309 67 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 67 D C 1.976 178.424 176.300 0.248 0.000 0.968 67 D CA 0.845 55.065 54.000 0.366 0.000 0.882 67 D CB -0.923 40.111 40.800 0.390 0.000 0.918 67 D HN 0.124 nan 8.370 nan 0.000 0.503 68 S N 0.240 116.145 115.700 0.341 0.000 2.381 68 S HA -0.307 4.163 4.470 -0.000 0.000 0.230 68 S C 2.033 176.621 174.600 -0.020 0.000 1.052 68 S CA 1.830 60.131 58.200 0.167 0.000 1.068 68 S CB -0.261 63.090 63.200 0.252 0.000 0.918 68 S HN 0.348 nan 8.310 nan 0.000 0.448 69 A N 1.398 124.243 122.820 0.043 0.000 1.851 69 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 69 A C 2.029 179.573 177.584 -0.067 0.000 1.195 69 A CA 1.848 53.883 52.037 -0.002 0.000 0.622 69 A CB -0.520 18.500 19.000 0.034 0.000 0.831 69 A HN 0.691 nan 8.150 nan 0.000 0.444 70 K N -0.295 120.075 120.400 -0.049 0.000 2.404 70 K HA 0.375 4.695 4.320 -0.000 0.000 0.194 70 K C 0.595 177.114 176.600 -0.136 0.000 1.023 70 K CA 0.308 56.558 56.287 -0.061 0.000 1.094 70 K CB -0.057 32.441 32.500 -0.004 0.000 0.841 70 K HN 0.424 nan 8.250 nan 0.000 0.523 71 A N 2.298 124.953 122.820 -0.275 0.000 2.425 71 A HA 0.040 4.360 4.320 -0.000 0.000 0.249 71 A C -0.324 176.915 177.584 -0.574 0.000 1.084 71 A CA -0.073 51.648 52.037 -0.527 0.000 0.781 71 A CB 0.258 18.602 19.000 -1.094 0.000 1.019 71 A HN 0.127 nan 8.150 nan 0.000 0.490 72 D N 2.001 122.142 120.400 -0.432 0.000 2.551 72 D HA 0.403 5.042 4.640 -0.000 0.000 0.294 72 D C -0.898 175.303 176.300 -0.165 0.000 1.201 72 D CA -0.449 53.403 54.000 -0.247 0.000 0.941 72 D CB -0.597 40.145 40.800 -0.097 0.000 0.995 72 D HN 0.225 nan 8.370 nan 0.000 0.502 73 F N 2.300 122.221 119.950 -0.048 0.000 2.607 73 F HA 0.162 4.688 4.527 -0.000 0.000 0.374 73 F C 1.905 177.880 175.800 0.291 0.000 1.104 73 F CA -0.118 57.919 58.000 0.061 0.000 1.296 73 F CB 0.543 39.533 39.000 -0.017 0.000 1.085 73 F HN 0.226 nan 8.300 nan 0.000 0.584 74 L N 0.484 122.214 121.223 0.845 0.000 1.877 74 L HA -0.288 4.052 4.340 -0.000 0.000 0.496 74 L C 0.637 177.778 176.870 0.450 0.000 0.730 74 L CA 0.708 55.887 54.840 0.566 0.000 3.024 74 L CB -0.747 41.489 42.059 0.295 0.000 0.825 74 L HN 0.735 nan 8.230 nan 0.000 0.716 75 N N 0.358 119.266 118.700 0.347 0.000 2.238 75 N HA 0.386 5.126 4.740 -0.000 0.000 0.235 75 N C 0.248 175.882 175.510 0.207 0.000 1.209 75 N CA 0.783 53.962 53.050 0.214 0.000 0.879 75 N CB 1.205 39.757 38.487 0.109 0.000 1.136 75 N HN 0.398 nan 8.380 nan 0.000 0.517 76 A N 0.575 123.576 122.820 0.301 0.000 2.248 76 A HA 0.506 4.826 4.320 -0.000 0.000 0.316 76 A C 0.084 177.795 177.584 0.211 0.000 1.101 76 A CA -0.345 51.775 52.037 0.138 0.000 0.875 76 A CB 0.887 19.872 19.000 -0.026 0.000 1.207 76 A HN 0.077 nan 8.150 nan 0.000 0.504 77 E N -0.467 119.781 120.200 0.080 0.000 2.360 77 E HA 0.335 4.685 4.350 -0.000 0.000 0.269 77 E C -1.356 175.279 176.600 0.059 0.000 1.022 77 E CA 0.739 57.226 56.400 0.146 0.000 0.887 77 E CB 0.495 30.241 29.700 0.076 0.000 0.990 77 E HN 0.499 nan 8.360 nan 0.000 0.426 78 W N 2.601 123.998 121.300 0.162 0.000 2.850 78 W HA 0.606 5.266 4.660 -0.000 0.000 0.349 78 W C -1.127 175.523 176.519 0.219 0.000 1.133 78 W CA -0.629 56.851 57.345 0.225 0.000 1.117 78 W CB 0.801 30.481 29.460 0.366 0.000 1.442 78 W HN 0.254 nan 8.180 nan 0.000 0.575 79 L N 1.840 123.322 121.223 0.432 0.000 2.422 79 L HA 0.523 4.862 4.340 -0.000 0.000 0.264 79 L C -1.140 175.824 176.870 0.156 0.000 0.984 79 L CA -0.844 54.160 54.840 0.273 0.000 0.819 79 L CB 1.985 44.147 42.059 0.171 0.000 1.330 79 L HN 0.306 nan 8.230 nan 0.000 0.410 80 L N 4.130 125.361 121.223 0.014 0.000 2.319 80 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 80 L C -0.445 176.407 176.870 -0.030 0.000 1.005 80 L CA -0.367 54.366 54.840 -0.178 0.000 0.828 80 L CB 0.745 42.488 42.059 -0.527 0.000 1.227 80 L HN 0.772 nan 8.230 nan 0.000 0.415 81 N N 3.602 122.308 118.700 0.011 0.000 2.727 81 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 81 N C 0.117 175.655 175.510 0.047 0.000 1.048 81 N CA 1.311 54.379 53.050 0.031 0.000 0.714 81 N CB -0.837 37.656 38.487 0.009 0.000 0.959 81 N HN 0.833 nan 8.380 nan 0.000 0.544 82 D N -3.036 117.406 120.400 0.070 0.000 2.328 82 D HA -0.175 4.465 4.640 -0.000 0.000 0.167 82 D C -0.108 176.242 176.300 0.085 0.000 1.205 82 D CA 1.693 55.740 54.000 0.078 0.000 1.128 82 D CB -0.783 40.053 40.800 0.062 0.000 1.157 82 D HN 0.466 nan 8.370 nan 0.000 0.468 83 E N 1.368 121.619 120.200 0.085 0.000 2.313 83 E HA 0.400 4.750 4.350 -0.000 0.000 0.276 83 E C -2.212 174.481 176.600 0.156 0.000 1.031 83 E CA -1.932 54.529 56.400 0.102 0.000 0.857 83 E CB 0.343 30.098 29.700 0.090 0.000 1.040 83 E HN 0.121 nan 8.360 nan 0.000 0.408 84 P HA 0.043 nan 4.420 nan 0.000 0.266 84 P C -0.756 176.704 177.300 0.268 0.000 1.193 84 P CA 0.308 63.517 63.100 0.182 0.000 0.770 84 P CB 0.267 32.037 31.700 0.117 0.000 0.836 85 F N 1.047 121.046 119.950 0.082 0.000 2.654 85 F HA 0.591 5.118 4.527 -0.000 0.000 0.308 85 F C -1.376 174.438 175.800 0.025 0.000 1.108 85 F CA -0.185 57.842 58.000 0.045 0.000 0.957 85 F CB 1.814 40.854 39.000 0.066 0.000 1.309 85 F HN 0.327 nan 8.300 nan 0.000 0.446 86 T N 3.152 117.111 114.554 -0.992 0.000 3.170 86 T HA 0.580 4.930 4.350 -0.000 0.000 0.315 86 T C -3.221 170.806 174.700 -1.121 0.000 0.967 86 T CA -1.420 60.235 62.100 -0.742 0.000 1.024 86 T CB 1.291 69.957 68.868 -0.337 0.000 1.018 86 T HN 0.384 nan 8.240 nan 0.000 0.449 87 P HA 0.456 nan 4.420 nan 0.000 0.288 87 P C -0.834 176.083 177.300 -0.639 0.000 1.267 87 P CA -0.803 61.636 63.100 -1.102 0.000 0.815 87 P CB 0.939 31.677 31.700 -1.604 0.000 0.989 88 K N 1.995 122.111 120.400 -0.473 0.000 2.250 88 K HA 0.359 4.679 4.320 -0.000 0.000 0.285 88 K C 1.253 177.753 176.600 -0.167 0.000 1.097 88 K CA -0.291 55.842 56.287 -0.256 0.000 0.913 88 K CB 0.693 33.087 32.500 -0.176 0.000 1.179 88 K HN 0.427 nan 8.250 nan 0.000 0.462 89 A N 3.893 126.652 122.820 -0.101 0.000 1.929 89 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 89 A C 0.868 178.480 177.584 0.046 0.000 1.211 89 A CA 2.263 54.313 52.037 0.022 0.000 0.657 89 A CB -0.360 18.649 19.000 0.016 0.000 0.827 89 A HN 0.845 nan 8.150 nan 0.000 0.462 90 D N -1.065 119.339 120.400 0.007 0.000 2.501 90 D HA 0.526 5.166 4.640 -0.000 0.000 0.226 90 D C 0.188 176.491 176.300 0.005 0.000 1.198 90 D CA 0.386 54.393 54.000 0.011 0.000 0.830 90 D CB 0.320 41.121 40.800 0.001 0.000 1.014 90 D HN 0.513 nan 8.370 nan 0.000 0.496 91 A N 0.979 123.800 122.820 0.001 0.000 2.316 91 A HA 0.551 4.871 4.320 -0.000 0.000 0.284 91 A C 0.881 178.482 177.584 0.029 0.000 1.115 91 A CA -0.667 51.369 52.037 -0.002 0.000 0.812 91 A CB 0.559 19.539 19.000 -0.033 0.000 1.064 91 A HN 0.260 nan 8.150 nan 0.000 0.489 92 S N 1.097 116.811 115.700 0.022 0.000 2.598 92 S HA 0.196 4.666 4.470 -0.000 0.000 0.256 92 S C 0.928 175.561 174.600 0.054 0.000 1.350 92 S CA -0.272 57.948 58.200 0.033 0.000 0.984 92 S CB 0.146 63.357 63.200 0.019 0.000 0.930 92 S HN 0.510 nan 8.310 nan 0.000 0.577 93 L N 1.432 122.691 121.223 0.061 0.000 2.023 93 L HA 0.099 4.439 4.340 -0.000 0.000 0.205 93 L C 2.673 179.569 176.870 0.043 0.000 1.073 93 L CA 1.956 56.842 54.840 0.076 0.000 0.745 93 L CB -1.723 40.369 42.059 0.056 0.000 0.900 93 L HN 0.963 nan 8.230 nan 0.000 0.435 94 K N 0.521 120.937 120.400 0.026 0.000 2.032 94 K HA -0.284 4.036 4.320 -0.000 0.000 0.218 94 K C 1.883 178.496 176.600 0.020 0.000 1.054 94 K CA 2.470 58.768 56.287 0.018 0.000 0.941 94 K CB -0.137 32.370 32.500 0.012 0.000 0.720 94 K HN 0.596 nan 8.250 nan 0.000 0.449 95 E N 0.543 120.754 120.200 0.019 0.000 2.150 95 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 95 E C 1.530 178.143 176.600 0.021 0.000 0.985 95 E CA 1.191 57.600 56.400 0.015 0.000 0.814 95 E CB -0.352 29.353 29.700 0.008 0.000 0.752 95 E HN 0.587 nan 8.360 nan 0.000 0.466 96 Q N 0.668 120.487 119.800 0.031 0.000 2.329 96 Q HA 0.164 4.504 4.340 -0.000 0.000 0.208 96 Q C 0.762 176.819 176.000 0.094 0.000 0.934 96 Q CA 0.352 56.189 55.803 0.055 0.000 0.951 96 Q CB 0.246 29.016 28.738 0.053 0.000 1.017 96 Q HN 0.390 nan 8.270 nan 0.000 0.490 97 G N 1.467 110.297 108.800 0.051 0.000 2.132 97 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.234 97 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.234 97 G C 0.069 174.964 174.900 -0.008 0.000 0.989 97 G CA -0.070 45.051 45.100 0.034 0.000 0.676 97 G HN 0.484 nan 8.290 nan 0.000 0.522 98 I N 2.742 123.305 120.570 -0.012 0.000 2.224 98 I HA 0.252 4.422 4.170 -0.000 0.000 0.293 98 I C 0.359 176.467 176.117 -0.016 0.000 1.155 98 I CA -0.565 60.710 61.300 -0.041 0.000 1.297 98 I CB -0.120 37.868 38.000 -0.020 0.000 1.487 98 I HN 0.293 nan 8.210 nan 0.000 0.564 99 D N 2.758 123.150 120.400 -0.014 0.000 2.437 99 D HA 0.092 4.732 4.640 -0.000 0.000 0.259 99 D C 0.178 176.493 176.300 0.025 0.000 1.118 99 D CA -0.655 53.355 54.000 0.016 0.000 1.017 99 D CB 0.368 41.186 40.800 0.030 0.000 1.120 99 D HN 0.260 nan 8.370 nan 0.000 0.541 100 H N 0.432 119.458 119.070 -0.074 0.000 3.173 100 H HA -0.039 4.517 4.556 -0.000 0.000 0.311 100 H C 0.380 175.646 175.328 -0.105 0.000 0.972 100 H CA 1.061 57.036 56.048 -0.121 0.000 1.384 100 H CB 0.210 29.918 29.762 -0.089 0.000 1.349 100 H HN 0.530 nan 8.280 nan 0.000 0.582 101 K N 1.723 121.824 120.400 -0.498 0.000 3.349 101 K HA -0.221 4.099 4.320 -0.000 0.000 0.310 101 K C 0.115 176.662 176.600 -0.089 0.000 1.267 101 K CA 0.871 56.935 56.287 -0.371 0.000 0.920 101 K CB -1.729 30.552 32.500 -0.364 0.000 1.240 101 K HN 0.660 nan 8.250 nan 0.000 0.453 105 T N 1.956 116.625 114.554 0.191 0.000 2.767 105 T HA 0.462 4.812 4.350 -0.000 0.000 0.284 105 T C -0.624 173.997 174.700 -0.132 0.000 0.973 105 T CA -0.373 61.760 62.100 0.055 0.000 0.996 105 T CB 2.047 70.950 68.868 0.058 0.000 0.927 105 T HN 0.322 nan 8.240 nan 0.000 0.456 106 V N 5.064 124.738 119.914 -0.400 0.000 2.313 106 V HA 0.500 4.620 4.120 -0.000 0.000 0.278 106 V C -0.232 175.629 176.094 -0.389 0.000 1.017 106 V CA -0.224 61.553 62.300 -0.873 0.000 0.823 106 V CB 0.973 31.884 31.823 -1.519 0.000 1.010 106 V HN 0.967 nan 8.190 nan 0.000 0.443 107 T N 4.644 119.036 114.554 -0.271 0.000 2.875 107 T HA 0.396 4.746 4.350 -0.000 0.000 0.284 107 T C 0.117 174.819 174.700 0.002 0.000 0.995 107 T CA -0.103 61.964 62.100 -0.055 0.000 1.060 107 T CB 1.287 70.130 68.868 -0.041 0.000 0.967 107 T HN 0.821 nan 8.240 nan 0.000 0.476 108 T N 4.502 119.150 114.554 0.156 0.000 3.060 108 T HA 0.463 4.813 4.350 -0.000 0.000 0.367 108 T C -2.696 172.081 174.700 0.128 0.000 1.229 108 T CA -2.003 60.184 62.100 0.145 0.000 1.104 108 T CB 0.124 69.153 68.868 0.269 0.000 1.083 108 T HN 0.238 nan 8.240 nan 0.000 0.524 109 P HA 0.471 nan 4.420 nan 0.000 0.276 109 P C 1.078 178.413 177.300 0.058 0.000 1.244 109 P CA 0.583 63.718 63.100 0.058 0.000 0.801 109 P CB 0.725 32.449 31.700 0.039 0.000 1.006 110 G N 0.575 109.406 108.800 0.051 0.000 2.253 110 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.251 110 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.251 110 G C -0.202 174.739 174.900 0.068 0.000 0.998 110 G CA 0.031 45.160 45.100 0.048 0.000 0.621 110 G HN 0.498 nan 8.290 nan 0.000 0.524 111 L N 1.146 122.434 121.223 0.109 0.000 2.356 111 L HA 0.456 4.796 4.340 -0.000 0.000 0.264 111 L C 0.822 177.799 176.870 0.179 0.000 1.029 111 L CA -0.426 54.520 54.840 0.176 0.000 0.897 111 L CB 1.236 43.446 42.059 0.252 0.000 1.256 111 L HN 0.328 nan 8.230 nan 0.000 0.444 112 K N 1.223 121.644 120.400 0.036 0.000 2.618 112 K HA 0.530 4.850 4.320 -0.000 0.000 0.207 112 K C 0.428 176.846 176.600 -0.303 0.000 1.058 112 K CA -0.092 56.121 56.287 -0.122 0.000 1.086 112 K CB 1.102 33.565 32.500 -0.062 0.000 0.827 112 K HN 0.551 nan 8.250 nan 0.000 0.481 116 N N -0.884 117.812 118.700 -0.006 0.000 2.735 116 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 116 N C 0.330 175.827 175.510 -0.022 0.000 1.083 116 N CA 0.855 53.896 53.050 -0.016 0.000 0.703 116 N CB -0.695 37.784 38.487 -0.013 0.000 1.005 116 N HN 1.299 nan 8.380 nan 0.000 0.550 117 A N -0.300 122.510 122.820 -0.017 0.000 2.643 117 A HA 0.675 4.995 4.320 -0.000 0.000 0.295 117 A C 1.472 179.051 177.584 -0.009 0.000 1.065 117 A CA 0.361 52.388 52.037 -0.017 0.000 0.986 117 A CB -0.119 18.865 19.000 -0.027 0.000 1.212 117 A HN 0.819 nan 8.150 nan 0.000 0.516 118 G N -0.444 108.321 108.800 -0.058 0.000 2.380 118 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.298 118 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.298 118 G C 0.199 175.049 174.900 -0.083 0.000 0.989 118 G CA 1.319 46.341 45.100 -0.129 0.000 0.836 118 G HN 0.838 nan 8.290 nan 0.000 0.511 119 Y N 0.000 120.210 120.300 -0.151 0.000 2.660 119 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 119 Y CA 0.000 58.046 58.100 -0.090 0.000 1.940 119 Y CB 0.000 38.416 38.460 -0.073 0.000 1.050 119 Y HN 0.000 nan 8.280 nan 0.000 0.758