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 2ii7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPXXX XXXXPQFISH ETVCILNAGD EDAHVEITIY DATA SEQUENCE YSDKEPVGPY RLTVPARRTK HVRFNDLNDP APIPHDTDFA SVIQSNVPIV DATA SEQUENCE VQHTRLDSRQ AENALLSTI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 L N 3.428 124.657 121.223 0.010 0.000 2.678 2 L HA 0.256 4.596 4.340 -0.000 0.000 0.276 2 L C 1.180 178.061 176.870 0.018 0.000 1.142 2 L CA 0.340 55.189 54.840 0.014 0.000 0.961 2 L CB -0.166 41.901 42.059 0.015 0.000 1.291 2 L HN 0.546 nan 8.230 nan 0.000 0.476 3 S N 2.769 118.481 115.700 0.021 0.000 2.596 3 S HA 0.453 4.923 4.470 -0.000 0.000 0.248 3 S C 0.439 175.063 174.600 0.039 0.000 1.162 3 S CA -0.689 57.527 58.200 0.026 0.000 1.185 3 S CB -0.919 62.292 63.200 0.019 0.000 0.833 3 S HN 0.457 nan 8.310 nan 0.000 0.472 4 I N 1.754 122.351 120.570 0.046 0.000 2.779 4 I HA 0.553 4.723 4.170 -0.000 0.000 0.285 4 I C 1.274 177.457 176.117 0.110 0.000 1.134 4 I CA 0.307 61.647 61.300 0.066 0.000 1.398 4 I CB -0.197 37.837 38.000 0.057 0.000 1.404 4 I HN 0.561 nan 8.210 nan 0.000 0.587 5 G N 4.155 113.050 108.800 0.157 0.000 2.615 5 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.218 5 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.218 5 G C -0.660 174.371 174.900 0.219 0.000 1.339 5 G CA -0.283 44.998 45.100 0.301 0.000 0.884 5 G HN 0.995 nan 8.290 nan 0.000 0.559 6 R N -2.349 118.341 120.500 0.315 0.000 2.831 6 R HA 0.757 5.097 4.340 -0.000 0.000 0.266 6 R C 0.862 177.279 176.300 0.195 0.000 1.051 6 R CA 0.041 56.191 56.100 0.083 0.000 0.943 6 R CB 0.853 31.013 30.300 -0.234 0.000 1.228 6 R HN 1.190 nan 8.270 nan 0.000 0.467 7 T N -3.380 111.214 114.554 0.066 0.000 3.107 7 T HA 0.167 4.517 4.350 -0.000 0.000 0.249 7 T C 0.401 175.169 174.700 0.113 0.000 1.096 7 T CA -0.237 61.929 62.100 0.111 0.000 1.012 7 T CB -0.566 68.338 68.868 0.060 0.000 0.977 7 T HN 0.479 nan 8.240 nan 0.000 0.527 8 C N 0.850 120.147 119.300 -0.005 0.000 2.642 8 C HA 0.743 5.202 4.460 -0.000 0.000 0.344 8 C C -2.077 172.784 174.990 -0.216 0.000 1.110 8 C CA -1.223 57.796 59.018 0.001 0.000 1.298 8 C CB 0.005 27.721 27.740 -0.040 0.000 1.827 8 C HN 0.618 nan 8.230 nan 0.000 0.467 9 W N 3.442 124.754 121.300 0.019 0.000 2.975 9 W HA 0.780 5.440 4.660 -0.000 0.000 0.342 9 W C -0.226 176.299 176.519 0.010 0.000 1.168 9 W CA -0.206 57.147 57.345 0.012 0.000 1.141 9 W CB 1.835 31.305 29.460 0.016 0.000 1.445 9 W HN 0.962 nan 8.180 nan 0.000 0.560 10 A N 1.748 124.703 122.820 0.224 0.000 2.486 10 A HA 0.880 5.200 4.320 -0.000 0.000 0.300 10 A C -1.713 175.924 177.584 0.088 0.000 1.048 10 A CA -0.729 51.371 52.037 0.105 0.000 0.696 10 A CB 1.065 20.067 19.000 0.002 0.000 1.278 10 A HN 0.570 nan 8.150 nan 0.000 0.405 11 I N 2.119 122.701 120.570 0.020 0.000 2.439 11 I HA 0.393 4.563 4.170 -0.000 0.000 0.283 11 I C 1.099 177.131 176.117 -0.142 0.000 1.023 11 I CA -0.600 60.666 61.300 -0.056 0.000 1.100 11 I CB 2.004 39.922 38.000 -0.136 0.000 1.238 11 I HN 0.800 nan 8.210 nan 0.000 0.445 12 A N 4.277 127.026 122.820 -0.117 0.000 2.066 12 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 12 A C 0.963 178.427 177.584 -0.199 0.000 1.157 12 A CA 1.148 53.101 52.037 -0.139 0.000 0.670 12 A CB -0.101 18.845 19.000 -0.089 0.000 0.804 12 A HN 0.702 nan 8.150 nan 0.000 0.453 13 E N -0.897 119.164 120.200 -0.232 0.000 2.222 13 E HA 0.568 4.917 4.350 -0.000 0.000 0.272 13 E C -0.299 175.940 176.600 -0.601 0.000 0.982 13 E CA 0.091 56.319 56.400 -0.286 0.000 0.842 13 E CB 1.480 31.124 29.700 -0.094 0.000 1.144 13 E HN 0.379 nan 8.360 nan 0.000 0.397 14 G N 2.198 110.557 108.800 -0.735 0.000 2.617 14 G HA2 0.421 4.380 3.960 -0.000 0.000 0.305 14 G HA3 0.421 4.380 3.960 -0.000 0.000 0.305 14 G C -2.295 172.111 174.900 -0.823 0.000 1.436 14 G CA -0.613 43.592 45.100 -1.493 0.000 1.036 14 G HN 0.391 nan 8.290 nan 0.000 0.589 15 Y N 2.649 122.762 120.300 -0.312 0.000 2.333 15 Y HA 0.571 5.121 4.550 -0.000 0.000 0.319 15 Y C -1.289 174.704 175.900 0.156 0.000 1.200 15 Y CA -1.112 57.040 58.100 0.087 0.000 1.084 15 Y CB 1.203 39.663 38.460 -0.001 0.000 1.268 15 Y HN 0.602 nan 8.280 nan 0.000 0.422 16 I N 8.863 129.185 120.570 -0.414 0.000 2.354 16 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 16 I C -2.230 173.453 176.117 -0.724 0.000 0.989 16 I CA -2.081 58.933 61.300 -0.478 0.000 1.188 16 I CB 1.624 39.308 38.000 -0.528 0.000 1.342 16 I HN 0.445 nan 8.210 nan 0.000 0.457 26 Q N -0.713 119.248 119.800 0.269 0.000 2.471 26 Q HA 0.213 4.553 4.340 -0.000 0.000 0.259 26 Q C 1.139 177.279 176.000 0.234 0.000 0.850 26 Q CA 0.402 56.334 55.803 0.214 0.000 0.981 26 Q CB -0.084 28.766 28.738 0.188 0.000 1.180 26 Q HN 0.422 nan 8.270 nan 0.000 0.571 27 F N -0.359 119.615 119.950 0.039 0.000 2.802 27 F HA 0.366 4.892 4.527 -0.001 0.000 0.302 27 F C -0.346 175.480 175.800 0.043 0.000 1.211 27 F CA -0.615 57.403 58.000 0.031 0.000 1.431 27 F CB -0.511 38.503 39.000 0.022 0.000 1.114 27 F HN -0.134 nan 8.300 nan 0.000 0.567 28 I N 1.038 121.460 120.570 -0.248 0.000 2.392 28 I HA 0.347 4.516 4.170 -0.000 0.000 0.295 28 I C 0.327 176.440 176.117 -0.006 0.000 0.985 28 I CA -0.903 60.271 61.300 -0.210 0.000 1.221 28 I CB 1.649 39.499 38.000 -0.250 0.000 1.366 28 I HN 0.187 nan 8.210 nan 0.000 0.467 29 S N 5.475 121.159 115.700 -0.027 0.000 2.681 29 S HA 0.799 5.269 4.470 -0.000 0.000 0.299 29 S C -0.548 174.057 174.600 0.009 0.000 1.113 29 S CA -0.589 57.509 58.200 -0.171 0.000 1.013 29 S CB 1.651 64.779 63.200 -0.119 0.000 1.076 29 S HN 0.684 nan 8.310 nan 0.000 0.534 30 H N -1.304 117.773 119.070 0.011 0.000 2.984 30 H HA 0.446 5.002 4.556 -0.000 0.000 0.277 30 H C -1.141 174.243 175.328 0.095 0.000 1.502 30 H CA -0.940 55.131 56.048 0.038 0.000 1.195 30 H CB -0.433 29.344 29.762 0.026 0.000 1.866 30 H HN 0.525 nan 8.280 nan 0.000 0.594 31 E N 1.984 122.368 120.200 0.306 0.000 2.188 31 E HA 0.090 4.440 4.350 -0.000 0.000 0.243 31 E C -0.522 176.284 176.600 0.344 0.000 1.269 31 E CA 0.573 57.205 56.400 0.386 0.000 0.979 31 E CB -0.841 29.122 29.700 0.437 0.000 1.076 31 E HN 0.382 nan 8.360 nan 0.000 0.452 32 T N 0.359 115.044 114.554 0.219 0.000 2.893 32 T HA 0.444 4.794 4.350 -0.000 0.000 0.291 32 T C -0.225 174.455 174.700 -0.033 0.000 1.028 32 T CA -0.618 61.489 62.100 0.013 0.000 0.995 32 T CB 2.092 70.931 68.868 -0.049 0.000 1.051 32 T HN -0.020 nan 8.240 nan 0.000 0.470 33 V N 1.987 121.748 119.914 -0.256 0.000 2.326 33 V HA 0.283 4.403 4.120 -0.000 0.000 0.281 33 V C -0.137 175.791 176.094 -0.277 0.000 1.015 33 V CA -0.823 61.324 62.300 -0.255 0.000 0.823 33 V CB 0.677 32.246 31.823 -0.422 0.000 1.009 33 V HN 1.077 nan 8.190 nan 0.000 0.436 34 C N 6.899 126.005 119.300 -0.324 0.000 2.347 34 C HA 0.635 5.094 4.460 -0.000 0.000 0.353 34 C C 0.297 175.092 174.990 -0.326 0.000 1.273 34 C CA -0.659 58.078 59.018 -0.469 0.000 1.861 34 C CB -0.605 26.715 27.740 -0.700 0.000 2.420 34 C HN 0.674 nan 8.230 nan 0.000 0.542 35 I N 3.768 124.199 120.570 -0.233 0.000 2.646 35 I HA 0.577 4.747 4.170 -0.000 0.000 0.299 35 I C -0.584 175.458 176.117 -0.125 0.000 1.036 35 I CA -0.660 60.517 61.300 -0.205 0.000 1.074 35 I CB 1.720 39.625 38.000 -0.158 0.000 1.258 35 I HN 0.381 nan 8.210 nan 0.000 0.430 36 L N 5.172 126.315 121.223 -0.134 0.000 2.381 36 L HA 0.515 4.854 4.340 -0.000 0.000 0.268 36 L C -1.015 175.824 176.870 -0.051 0.000 0.997 36 L CA -0.146 54.652 54.840 -0.071 0.000 0.818 36 L CB 1.878 43.897 42.059 -0.068 0.000 1.310 36 L HN 0.688 nan 8.230 nan 0.000 0.416 37 N N 3.457 122.143 118.700 -0.023 0.000 2.716 37 N HA 0.468 5.208 4.740 -0.000 0.000 0.253 37 N C -0.169 175.339 175.510 -0.003 0.000 1.170 37 N CA 0.157 53.201 53.050 -0.010 0.000 0.807 37 N CB 1.422 39.904 38.487 -0.009 0.000 1.183 37 N HN 0.844 nan 8.380 nan 0.000 0.524 38 A N 1.957 124.778 122.820 0.002 0.000 2.259 38 A HA 0.274 4.594 4.320 -0.000 0.000 0.208 38 A C 1.061 178.648 177.584 0.005 0.000 1.201 38 A CA -0.011 52.028 52.037 0.004 0.000 0.824 38 A CB -0.155 18.849 19.000 0.008 0.000 0.838 38 A HN 0.584 nan 8.150 nan 0.000 0.485 39 G N -1.307 107.496 108.800 0.004 0.000 2.588 39 G HA2 0.368 4.328 3.960 -0.000 0.000 0.281 39 G HA3 0.368 4.328 3.960 -0.000 0.000 0.281 39 G C -0.093 174.804 174.900 -0.004 0.000 1.236 39 G CA -0.196 44.905 45.100 0.002 0.000 0.969 39 G HN 0.166 nan 8.290 nan 0.000 0.504 40 D N -1.146 119.251 120.400 -0.006 0.000 2.349 40 D HA 0.062 4.702 4.640 -0.000 0.000 0.214 40 D C 0.509 176.800 176.300 -0.015 0.000 1.063 40 D CA 0.443 54.439 54.000 -0.007 0.000 0.847 40 D CB 0.857 41.654 40.800 -0.004 0.000 0.933 40 D HN 0.541 nan 8.370 nan 0.000 0.513 41 E N 1.272 121.457 120.200 -0.025 0.000 2.199 41 E HA 0.155 4.505 4.350 -0.000 0.000 0.269 41 E C -0.955 175.604 176.600 -0.069 0.000 0.899 41 E CA -0.769 55.603 56.400 -0.046 0.000 0.772 41 E CB 1.400 31.066 29.700 -0.056 0.000 1.155 41 E HN -0.271 nan 8.360 nan 0.000 0.408 42 D N 1.929 122.277 120.400 -0.085 0.000 2.472 42 D HA 0.146 4.786 4.640 -0.000 0.000 0.237 42 D C -0.720 175.462 176.300 -0.197 0.000 1.141 42 D CA 0.480 54.424 54.000 -0.094 0.000 0.875 42 D CB 1.029 41.803 40.800 -0.044 0.000 1.192 42 D HN 0.447 nan 8.370 nan 0.000 0.450 43 A N 2.893 125.655 122.820 -0.097 0.000 2.249 43 A HA 0.276 4.596 4.320 -0.000 0.000 0.314 43 A C -0.621 176.983 177.584 0.033 0.000 1.290 43 A CA -0.541 51.451 52.037 -0.076 0.000 0.893 43 A CB 0.058 19.052 19.000 -0.010 0.000 1.165 43 A HN 0.647 nan 8.150 nan 0.000 0.530 44 H N 2.201 121.291 119.070 0.032 0.000 2.908 44 H HA 0.325 4.880 4.556 -0.000 0.000 0.269 44 H C -0.299 175.056 175.328 0.045 0.000 1.303 44 H CA -0.693 55.376 56.048 0.034 0.000 1.341 44 H CB 0.607 30.389 29.762 0.032 0.000 1.519 44 H HN 0.413 nan 8.280 nan 0.000 0.505 45 V N 3.544 123.552 119.914 0.157 0.000 2.686 45 V HA 0.039 4.159 4.120 -0.000 0.000 0.295 45 V C 0.451 176.616 176.094 0.117 0.000 1.055 45 V CA -0.033 62.336 62.300 0.115 0.000 1.050 45 V CB 1.217 33.084 31.823 0.075 0.000 0.984 45 V HN 0.799 nan 8.190 nan 0.000 0.482 46 E N 4.481 124.754 120.200 0.123 0.000 2.244 46 E HA 0.509 4.858 4.350 -0.000 0.000 0.260 46 E C -1.209 175.481 176.600 0.151 0.000 0.884 46 E CA -0.439 56.041 56.400 0.133 0.000 0.777 46 E CB 2.347 32.119 29.700 0.120 0.000 1.197 46 E HN 0.523 nan 8.360 nan 0.000 0.416 47 I N 2.043 122.721 120.570 0.180 0.000 2.412 47 I HA 0.314 4.484 4.170 -0.000 0.000 0.296 47 I C -0.089 176.156 176.117 0.214 0.000 0.987 47 I CA -0.434 60.968 61.300 0.169 0.000 1.180 47 I CB 1.919 39.976 38.000 0.095 0.000 1.340 47 I HN 0.320 nan 8.210 nan 0.000 0.455 48 T N 6.273 120.936 114.554 0.180 0.000 2.824 48 T HA 0.532 4.882 4.350 -0.000 0.000 0.282 48 T C -0.275 174.465 174.700 0.067 0.000 0.993 48 T CA -0.433 61.746 62.100 0.131 0.000 0.967 48 T CB 1.507 70.442 68.868 0.111 0.000 0.960 48 T HN 0.164 nan 8.240 nan 0.000 0.441 49 I N 3.349 123.878 120.570 -0.068 0.000 2.377 49 I HA 0.419 4.589 4.170 -0.000 0.000 0.293 49 I C -0.723 175.188 176.117 -0.344 0.000 0.987 49 I CA -0.901 60.307 61.300 -0.153 0.000 1.185 49 I CB 1.023 38.845 38.000 -0.298 0.000 1.341 49 I HN 0.623 nan 8.210 nan 0.000 0.455 50 Y N 5.397 125.524 120.300 -0.289 0.000 2.446 50 Y HA 0.555 5.104 4.550 -0.000 0.000 0.338 50 Y C -0.345 175.282 175.900 -0.455 0.000 1.055 50 Y CA -0.469 57.489 58.100 -0.236 0.000 1.101 50 Y CB 1.642 40.052 38.460 -0.082 0.000 1.221 50 Y HN 0.344 nan 8.280 nan 0.000 0.460 51 Y N -1.122 119.309 120.300 0.219 0.000 2.659 51 Y HA 0.286 4.835 4.550 -0.000 0.000 0.333 51 Y C 1.120 177.100 175.900 0.133 0.000 1.064 51 Y CA -0.798 57.399 58.100 0.161 0.000 1.141 51 Y CB 1.729 40.252 38.460 0.104 0.000 1.316 51 Y HN 0.542 nan 8.280 nan 0.000 0.509 52 S N -1.639 114.229 115.700 0.280 0.000 2.501 52 S HA -0.040 4.429 4.470 -0.000 0.000 0.220 52 S C 0.337 175.020 174.600 0.139 0.000 0.997 52 S CA 1.135 59.435 58.200 0.167 0.000 0.919 52 S CB -0.261 63.015 63.200 0.127 0.000 0.778 52 S HN 0.799 nan 8.310 nan 0.000 0.523 53 D N 0.615 121.106 120.400 0.152 0.000 2.448 53 D HA 0.158 4.798 4.640 -0.000 0.000 0.256 53 D C 0.352 176.701 176.300 0.081 0.000 1.108 53 D CA -0.132 53.924 54.000 0.094 0.000 0.848 53 D CB -0.074 40.763 40.800 0.061 0.000 1.281 53 D HN 0.567 nan 8.370 nan 0.000 0.509 54 K N 0.059 120.524 120.400 0.108 0.000 2.350 54 K HA 0.472 4.792 4.320 -0.000 0.000 0.241 54 K C -0.134 176.550 176.600 0.139 0.000 0.994 54 K CA -0.915 55.416 56.287 0.073 0.000 0.839 54 K CB 1.827 34.313 32.500 -0.023 0.000 1.244 54 K HN -0.282 nan 8.250 nan 0.000 0.443 55 E N 1.189 121.445 120.200 0.092 0.000 2.425 55 E HA 0.104 4.454 4.350 -0.000 0.000 0.258 55 E C -2.109 174.553 176.600 0.102 0.000 1.151 55 E CA -1.413 55.040 56.400 0.089 0.000 0.958 55 E CB -0.059 29.669 29.700 0.047 0.000 0.968 55 E HN 0.427 nan 8.360 nan 0.000 0.451 56 P HA 0.016 nan 4.420 nan 0.000 0.268 56 P C -0.724 176.551 177.300 -0.042 0.000 1.205 56 P CA -0.038 62.940 63.100 -0.203 0.000 0.771 56 P CB 0.486 31.830 31.700 -0.594 0.000 0.858 57 V N 3.741 123.687 119.914 0.053 0.000 2.385 57 V HA 0.338 4.457 4.120 -0.000 0.000 0.269 57 V C 1.364 177.536 176.094 0.129 0.000 1.043 57 V CA -0.178 62.211 62.300 0.147 0.000 0.906 57 V CB 0.273 32.297 31.823 0.335 0.000 0.995 57 V HN 0.881 nan 8.190 nan 0.000 0.467 58 G N 7.271 116.083 108.800 0.020 0.000 4.109 58 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.496 58 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.496 58 G C -2.476 172.445 174.900 0.036 0.000 1.341 58 G CA -0.536 44.555 45.100 -0.015 0.000 0.997 58 G HN 0.633 nan 8.290 nan 0.000 0.679 59 P HA 0.143 nan 4.420 nan 0.000 0.269 59 P C -0.886 176.447 177.300 0.056 0.000 1.252 59 P CA 0.158 63.309 63.100 0.086 0.000 0.780 59 P CB 0.105 31.832 31.700 0.045 0.000 0.829 60 Y N 3.341 123.661 120.300 0.033 0.000 2.535 60 Y HA 0.241 4.791 4.550 -0.000 0.000 0.349 60 Y C 1.453 177.372 175.900 0.031 0.000 0.992 60 Y CA -0.088 58.032 58.100 0.033 0.000 1.248 60 Y CB 0.262 38.752 38.460 0.049 0.000 1.124 60 Y HN 0.147 nan 8.280 nan 0.000 0.520 61 R N 3.512 124.077 120.500 0.108 0.000 2.615 61 R HA 0.690 5.030 4.340 -0.000 0.000 0.270 61 R C -0.775 175.571 176.300 0.077 0.000 1.081 61 R CA -0.634 55.512 56.100 0.076 0.000 1.154 61 R CB 1.004 31.316 30.300 0.020 0.000 1.063 61 R HN 0.738 nan 8.270 nan 0.000 0.519 62 L N -0.809 120.453 121.223 0.066 0.000 2.845 62 L HA 0.325 4.665 4.340 -0.000 0.000 0.256 62 L C -1.728 175.186 176.870 0.074 0.000 0.968 62 L CA -0.509 54.366 54.840 0.059 0.000 0.944 62 L CB 2.689 44.783 42.059 0.059 0.000 1.494 62 L HN 0.581 nan 8.230 nan 0.000 0.419 63 T N 2.189 116.785 114.554 0.071 0.000 2.876 63 T HA 0.658 5.008 4.350 -0.000 0.000 0.289 63 T C -1.096 173.646 174.700 0.071 0.000 1.014 63 T CA -0.407 61.759 62.100 0.110 0.000 0.986 63 T CB 2.105 71.058 68.868 0.141 0.000 1.021 63 T HN 0.377 nan 8.240 nan 0.000 0.458 64 V N 5.043 124.995 119.914 0.064 0.000 2.349 64 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 64 V C -2.423 173.686 176.094 0.025 0.000 1.014 64 V CA -2.186 60.133 62.300 0.031 0.000 0.826 64 V CB 1.279 33.108 31.823 0.011 0.000 1.009 64 V HN 0.679 nan 8.190 nan 0.000 0.431 65 P HA 0.137 nan 4.420 nan 0.000 0.267 65 P C 0.065 177.367 177.300 0.003 0.000 1.200 65 P CA 0.155 63.264 63.100 0.016 0.000 0.772 65 P CB 0.535 32.245 31.700 0.017 0.000 0.855 66 A N 3.798 126.616 122.820 -0.003 0.000 2.561 66 A HA -0.039 4.280 4.320 -0.000 0.000 0.234 66 A C 0.651 178.233 177.584 -0.002 0.000 1.055 66 A CA 0.189 52.221 52.037 -0.007 0.000 0.756 66 A CB -0.832 18.163 19.000 -0.009 0.000 0.986 66 A HN 0.683 nan 8.150 nan 0.000 0.505 67 R N -0.278 120.221 120.500 -0.002 0.000 3.333 67 R HA -0.165 4.175 4.340 -0.000 0.000 0.256 67 R C -0.336 175.964 176.300 -0.001 0.000 1.010 67 R CA 1.139 57.238 56.100 -0.001 0.000 0.680 67 R CB -1.273 29.027 30.300 -0.000 0.000 1.102 67 R HN 0.727 nan 8.270 nan 0.000 0.440 68 R N -1.084 119.416 120.500 -0.001 0.000 2.764 68 R HA 0.468 4.808 4.340 -0.000 0.000 0.270 68 R C -0.110 176.191 176.300 0.003 0.000 1.014 68 R CA -0.671 55.430 56.100 0.001 0.000 0.904 68 R CB 1.955 32.256 30.300 0.002 0.000 1.236 68 R HN 0.078 nan 8.270 nan 0.000 0.466 69 T N -0.175 114.385 114.554 0.011 0.000 2.927 69 T HA 0.628 4.978 4.350 -0.000 0.000 0.286 69 T C -1.278 173.452 174.700 0.051 0.000 1.040 69 T CA -0.597 61.522 62.100 0.032 0.000 1.010 69 T CB 1.261 70.169 68.868 0.067 0.000 1.177 69 T HN 0.528 nan 8.240 nan 0.000 0.546 70 K N 1.971 122.437 120.400 0.109 0.000 2.575 70 K HA 0.255 4.574 4.320 -0.000 0.000 0.271 70 K C -1.927 174.789 176.600 0.193 0.000 1.013 70 K CA -0.597 55.761 56.287 0.118 0.000 0.939 70 K CB 0.403 32.923 32.500 0.034 0.000 1.328 70 K HN 0.713 nan 8.250 nan 0.000 0.450 71 H N 1.250 120.275 119.070 -0.075 0.000 2.580 71 H HA 0.359 4.914 4.556 -0.000 0.000 0.322 71 H C -0.577 174.690 175.328 -0.100 0.000 1.082 71 H CA -0.436 55.556 56.048 -0.093 0.000 1.383 71 H CB 1.468 31.181 29.762 -0.082 0.000 1.450 71 H HN 0.146 nan 8.280 nan 0.000 0.505 72 V N 4.841 124.721 119.914 -0.057 0.000 2.407 72 V HA 0.327 4.447 4.120 -0.000 0.000 0.291 72 V C 0.258 176.238 176.094 -0.189 0.000 1.018 72 V CA -0.900 61.327 62.300 -0.122 0.000 0.842 72 V CB 1.158 32.865 31.823 -0.192 0.000 0.996 72 V HN 0.687 nan 8.190 nan 0.000 0.426 73 R N 3.045 123.497 120.500 -0.080 0.000 2.347 73 R HA 0.326 4.665 4.340 -0.000 0.000 0.304 73 R C 0.459 176.743 176.300 -0.027 0.000 1.072 73 R CA -0.264 55.827 56.100 -0.014 0.000 0.980 73 R CB 0.574 30.921 30.300 0.079 0.000 0.986 73 R HN 0.617 nan 8.270 nan 0.000 0.448 74 F N 1.330 121.315 119.950 0.059 0.000 2.216 74 F HA -0.241 4.285 4.527 -0.001 0.000 0.300 74 F C 2.326 178.115 175.800 -0.018 0.000 1.085 74 F CA 1.324 59.335 58.000 0.018 0.000 1.326 74 F CB -0.233 38.834 39.000 0.112 0.000 1.027 74 F HN 0.618 nan 8.300 nan 0.000 0.497 75 N N 0.708 119.521 118.700 0.189 0.000 2.205 75 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 75 N C 0.996 176.580 175.510 0.124 0.000 1.015 75 N CA 1.600 54.721 53.050 0.119 0.000 0.862 75 N CB -0.300 38.229 38.487 0.071 0.000 0.986 75 N HN 0.205 nan 8.380 nan 0.000 0.429 76 D N -0.059 120.401 120.400 0.100 0.000 2.371 76 D HA 0.017 4.657 4.640 -0.000 0.000 0.221 76 D C -0.048 176.309 176.300 0.095 0.000 0.986 76 D CA 0.075 54.124 54.000 0.083 0.000 0.899 76 D CB 0.013 40.848 40.800 0.058 0.000 0.902 76 D HN 0.159 nan 8.370 nan 0.000 0.530 77 L N 1.303 122.595 121.223 0.114 0.000 2.416 77 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 77 L C 1.056 178.060 176.870 0.223 0.000 1.161 77 L CA 0.416 55.364 54.840 0.181 0.000 0.845 77 L CB 0.754 42.882 42.059 0.115 0.000 1.119 77 L HN 0.038 nan 8.230 nan 0.000 0.464 78 N N -0.691 118.150 118.700 0.234 0.000 2.113 78 N HA 0.084 4.823 4.740 -0.000 0.000 0.236 78 N C -0.667 174.878 175.510 0.058 0.000 1.263 78 N CA -0.382 52.754 53.050 0.144 0.000 0.831 78 N CB 0.186 38.719 38.487 0.077 0.000 1.259 78 N HN 0.410 nan 8.380 nan 0.000 0.469 79 D N 0.491 120.893 120.400 0.004 0.000 2.308 79 D HA 0.425 5.065 4.640 -0.000 0.000 0.242 79 D C -1.900 174.110 176.300 -0.484 0.000 1.059 79 D CA -2.263 51.643 54.000 -0.155 0.000 0.830 79 D CB 2.246 42.996 40.800 -0.084 0.000 1.161 79 D HN -0.178 nan 8.370 nan 0.000 0.494 80 P HA 0.043 nan 4.420 nan 0.000 0.215 80 P C -0.614 176.557 177.300 -0.215 0.000 1.153 80 P CA 1.105 63.987 63.100 -0.363 0.000 0.853 80 P CB 0.311 31.794 31.700 -0.362 0.000 0.788 81 A N -2.953 119.755 122.820 -0.186 0.000 2.609 81 A HA 0.630 4.950 4.320 -0.000 0.000 0.291 81 A C -3.017 174.654 177.584 0.145 0.000 1.096 81 A CA -1.603 50.431 52.037 -0.005 0.000 0.684 81 A CB 0.512 19.511 19.000 -0.002 0.000 1.282 81 A HN -0.247 nan 8.150 nan 0.000 0.412 82 P HA 0.462 nan 4.420 nan 0.000 0.274 82 P C -0.791 176.571 177.300 0.102 0.000 1.231 82 P CA -0.159 63.008 63.100 0.113 0.000 0.790 82 P CB 0.373 32.100 31.700 0.044 0.000 0.951 83 I N 4.357 124.971 120.570 0.074 0.000 2.352 83 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 83 I C -1.975 174.167 176.117 0.043 0.000 1.036 83 I CA -2.223 59.067 61.300 -0.017 0.000 1.336 83 I CB -0.155 37.652 38.000 -0.322 0.000 1.407 83 I HN 0.211 nan 8.210 nan 0.000 0.497 84 P HA -0.013 nan 4.420 nan 0.000 0.260 84 P C -0.315 177.058 177.300 0.120 0.000 1.185 84 P CA 0.444 63.558 63.100 0.023 0.000 0.763 84 P CB 0.102 31.770 31.700 -0.053 0.000 0.776 85 H N 1.971 120.994 119.070 -0.078 0.000 2.639 85 H HA -0.014 4.542 4.556 -0.000 0.000 0.373 85 H C 0.837 176.104 175.328 -0.102 0.000 1.372 85 H CA -0.538 55.439 56.048 -0.118 0.000 1.448 85 H CB 0.388 30.085 29.762 -0.108 0.000 1.544 85 H HN 0.558 nan 8.280 nan 0.000 0.615 86 D N 0.650 120.978 120.400 -0.121 0.000 2.701 86 D HA -0.168 4.472 4.640 -0.000 0.000 0.235 86 D C -1.051 175.394 176.300 0.242 0.000 1.155 86 D CA 0.764 54.768 54.000 0.008 0.000 0.649 86 D CB -0.822 40.054 40.800 0.127 0.000 1.050 86 D HN 0.516 nan 8.370 nan 0.000 0.425 87 T N 1.367 116.059 114.554 0.230 0.000 2.928 87 T HA 0.195 4.545 4.350 -0.000 0.000 0.296 87 T C -0.668 174.349 174.700 0.528 0.000 1.000 87 T CA -0.868 61.441 62.100 0.349 0.000 0.989 87 T CB 1.858 70.884 68.868 0.264 0.000 1.005 87 T HN -0.077 nan 8.240 nan 0.000 0.442 88 D N 3.481 124.145 120.400 0.439 0.000 2.343 88 D HA 0.415 5.055 4.640 -0.000 0.000 0.255 88 D C -0.074 176.411 176.300 0.308 0.000 1.187 88 D CA 0.214 54.404 54.000 0.316 0.000 0.875 88 D CB 0.500 41.378 40.800 0.129 0.000 1.136 88 D HN 0.445 nan 8.370 nan 0.000 0.469 89 F N 0.379 120.317 119.950 -0.020 0.000 2.764 89 F HA 0.874 5.401 4.527 -0.000 0.000 0.347 89 F C -0.963 174.698 175.800 -0.232 0.000 1.151 89 F CA -1.429 56.447 58.000 -0.207 0.000 1.021 89 F CB 0.892 39.627 39.000 -0.443 0.000 1.438 89 F HN 0.274 nan 8.300 nan 0.000 0.516 90 A N 0.277 122.977 122.820 -0.200 0.000 2.593 90 A HA 0.887 5.207 4.320 -0.000 0.000 0.290 90 A C -1.190 176.381 177.584 -0.020 0.000 1.126 90 A CA -0.167 51.721 52.037 -0.249 0.000 0.695 90 A CB 1.266 20.174 19.000 -0.154 0.000 1.290 90 A HN 1.613 nan 8.150 nan 0.000 0.414 91 S N -1.014 114.680 115.700 -0.010 0.000 2.607 91 S HA 0.799 5.269 4.470 -0.000 0.000 0.273 91 S C -1.378 173.322 174.600 0.167 0.000 1.148 91 S CA -0.692 57.608 58.200 0.166 0.000 0.833 91 S CB 1.450 64.784 63.200 0.224 0.000 1.130 91 S HN 1.303 nan 8.310 nan 0.000 0.470 92 V N 1.621 121.684 119.914 0.248 0.000 2.531 92 V HA 0.534 4.654 4.120 -0.000 0.000 0.301 92 V C -1.347 174.873 176.094 0.210 0.000 1.034 92 V CA -0.512 61.915 62.300 0.212 0.000 0.865 92 V CB 1.253 33.229 31.823 0.256 0.000 0.995 92 V HN 0.838 nan 8.190 nan 0.000 0.424 93 I N 4.851 125.549 120.570 0.213 0.000 2.378 93 I HA 0.527 4.697 4.170 -0.000 0.000 0.291 93 I C 0.123 176.375 176.117 0.226 0.000 0.992 93 I CA 0.047 61.467 61.300 0.199 0.000 1.154 93 I CB 1.635 39.733 38.000 0.164 0.000 1.315 93 I HN 0.593 nan 8.210 nan 0.000 0.448 94 Q N 3.524 123.431 119.800 0.179 0.000 2.399 94 Q HA 0.824 5.164 4.340 -0.000 0.000 0.276 94 Q C -0.885 175.203 176.000 0.146 0.000 1.098 94 Q CA -0.960 54.941 55.803 0.164 0.000 0.827 94 Q CB 2.881 31.697 28.738 0.130 0.000 1.386 94 Q HN 0.645 nan 8.270 nan 0.000 0.443 95 S N -0.142 115.639 115.700 0.135 0.000 2.607 95 S HA 0.268 4.738 4.470 -0.000 0.000 0.273 95 S C -0.132 174.519 174.600 0.085 0.000 1.148 95 S CA -0.621 57.646 58.200 0.112 0.000 0.833 95 S CB 1.023 64.290 63.200 0.111 0.000 1.130 95 S HN 0.825 nan 8.310 nan 0.000 0.470 96 N N 0.984 119.721 118.700 0.061 0.000 2.416 96 N HA 0.008 4.748 4.740 -0.000 0.000 0.177 96 N C 0.592 176.112 175.510 0.016 0.000 1.036 96 N CA 1.098 54.170 53.050 0.036 0.000 0.901 96 N CB -0.396 38.101 38.487 0.017 0.000 0.976 96 N HN 0.618 nan 8.380 nan 0.000 0.444 97 V N -3.517 116.405 119.914 0.014 0.000 3.040 97 V HA 0.645 4.765 4.120 -0.000 0.000 0.312 97 V C -3.072 173.055 176.094 0.054 0.000 1.115 97 V CA -2.733 59.577 62.300 0.017 0.000 0.998 97 V CB 1.715 33.530 31.823 -0.014 0.000 1.042 97 V HN -0.266 nan 8.190 nan 0.000 0.433 98 P HA 0.355 nan 4.420 nan 0.000 0.264 98 P C -0.417 176.954 177.300 0.118 0.000 1.193 98 P CA 0.421 63.587 63.100 0.110 0.000 0.763 98 P CB 0.123 31.873 31.700 0.084 0.000 0.810 99 I N -0.591 120.095 120.570 0.193 0.000 3.074 99 I HA 0.666 4.836 4.170 -0.000 0.000 0.310 99 I C -1.213 174.967 176.117 0.106 0.000 1.153 99 I CA -1.522 59.836 61.300 0.096 0.000 0.993 99 I CB 2.370 40.382 38.000 0.020 0.000 1.237 99 I HN -0.122 nan 8.210 nan 0.000 0.443 100 V N 3.630 123.471 119.914 -0.121 0.000 2.417 100 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 100 V C -0.111 175.533 176.094 -0.750 0.000 1.024 100 V CA -0.573 61.528 62.300 -0.331 0.000 0.861 100 V CB 1.605 33.352 31.823 -0.126 0.000 0.985 100 V HN 0.528 nan 8.190 nan 0.000 0.436 101 V N 5.046 124.007 119.914 -1.588 0.000 2.495 101 V HA 0.588 4.708 4.120 -0.000 0.000 0.298 101 V C -0.360 175.307 176.094 -0.712 0.000 1.031 101 V CA -0.499 61.114 62.300 -1.144 0.000 0.871 101 V CB 1.670 32.708 31.823 -1.309 0.000 0.988 101 V HN 0.963 nan 8.190 nan 0.000 0.432 102 Q N 3.170 122.749 119.800 -0.369 0.000 2.331 102 Q HA 0.622 4.962 4.340 -0.000 0.000 0.272 102 Q C -1.713 174.243 176.000 -0.073 0.000 1.062 102 Q CA -0.714 54.981 55.803 -0.180 0.000 0.806 102 Q CB 2.355 30.988 28.738 -0.176 0.000 1.312 102 Q HN 0.980 nan 8.270 nan 0.000 0.431 103 H N 0.634 119.652 119.070 -0.087 0.000 2.865 103 H HA 0.469 5.025 4.556 -0.001 0.000 0.362 103 H C -1.500 173.814 175.328 -0.023 0.000 1.114 103 H CA -0.288 55.735 56.048 -0.041 0.000 1.208 103 H CB 2.226 32.002 29.762 0.024 0.000 1.727 103 H HN 0.564 nan 8.280 nan 0.000 0.534 104 T N 5.192 119.283 114.554 -0.771 0.000 2.817 104 T HA 0.200 4.549 4.350 -0.000 0.000 0.293 104 T C -0.066 174.206 174.700 -0.713 0.000 0.964 104 T CA -0.772 61.002 62.100 -0.544 0.000 1.085 104 T CB 0.089 68.775 68.868 -0.305 0.000 0.921 104 T HN 0.617 nan 8.240 nan 0.000 0.502 105 R N 3.947 124.281 120.500 -0.277 0.000 2.446 105 R HA 0.080 4.419 4.340 -0.000 0.000 0.325 105 R C 1.181 177.444 176.300 -0.063 0.000 0.997 105 R CA -0.597 55.450 56.100 -0.088 0.000 1.010 105 R CB -0.101 30.182 30.300 -0.028 0.000 0.946 105 R HN 0.454 nan 8.270 nan 0.000 0.422 106 L N 3.591 124.831 121.223 0.028 0.000 2.125 106 L HA -0.420 3.920 4.340 -0.000 0.000 0.234 106 L C 1.881 178.752 176.870 0.001 0.000 1.110 106 L CA 2.753 57.616 54.840 0.039 0.000 0.832 106 L CB -0.712 41.379 42.059 0.053 0.000 0.922 106 L HN 0.972 nan 8.230 nan 0.000 0.449 107 D N -1.181 119.211 120.400 -0.013 0.000 2.106 107 D HA -0.260 4.380 4.640 -0.000 0.000 0.191 107 D C 2.022 178.310 176.300 -0.019 0.000 0.997 107 D CA 2.257 56.245 54.000 -0.019 0.000 0.834 107 D CB -0.902 39.884 40.800 -0.024 0.000 0.956 107 D HN 0.641 nan 8.370 nan 0.000 0.448 108 S N 1.021 116.704 115.700 -0.028 0.000 2.374 108 S HA -0.296 4.174 4.470 -0.000 0.000 0.227 108 S C 2.214 176.796 174.600 -0.031 0.000 1.037 108 S CA 1.463 59.645 58.200 -0.031 0.000 1.024 108 S CB -0.647 62.528 63.200 -0.042 0.000 0.861 108 S HN 0.377 nan 8.310 nan 0.000 0.456 109 R N 1.114 121.590 120.500 -0.041 0.000 2.088 109 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 109 R C 2.725 179.020 176.300 -0.007 0.000 1.136 109 R CA 1.914 57.996 56.100 -0.031 0.000 0.926 109 R CB -0.620 29.661 30.300 -0.031 0.000 0.837 109 R HN 0.559 nan 8.270 nan 0.000 0.429 110 Q N -0.332 119.472 119.800 0.006 0.000 2.133 110 Q HA -0.234 4.106 4.340 -0.000 0.000 0.208 110 Q C 2.166 178.168 176.000 0.003 0.000 0.991 110 Q CA 2.039 57.850 55.803 0.012 0.000 0.867 110 Q CB -0.239 28.509 28.738 0.017 0.000 0.911 110 Q HN 0.557 nan 8.270 nan 0.000 0.417 111 A N 1.096 123.915 122.820 -0.001 0.000 1.877 111 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 111 A C 1.829 179.416 177.584 0.005 0.000 1.186 111 A CA 1.751 53.789 52.037 0.000 0.000 0.620 111 A CB -0.522 18.476 19.000 -0.004 0.000 0.822 111 A HN 0.388 nan 8.150 nan 0.000 0.443 112 E N -0.061 120.140 120.200 0.002 0.000 2.058 112 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 112 E C 1.897 178.507 176.600 0.017 0.000 0.997 112 E CA 1.406 57.812 56.400 0.011 0.000 0.801 112 E CB -0.357 29.344 29.700 0.003 0.000 0.746 112 E HN 0.738 nan 8.360 nan 0.000 0.450 113 N N 0.488 119.185 118.700 -0.006 0.000 2.205 113 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 113 N C 1.858 177.361 175.510 -0.012 0.000 1.015 113 N CA 0.631 53.658 53.050 -0.039 0.000 0.862 113 N CB -0.116 38.333 38.487 -0.064 0.000 0.986 113 N HN 0.115 nan 8.380 nan 0.000 0.429 114 A N 1.508 124.332 122.820 0.007 0.000 1.858 114 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 114 A C 2.160 179.771 177.584 0.045 0.000 1.190 114 A CA 1.008 53.058 52.037 0.021 0.000 0.617 114 A CB -0.755 18.255 19.000 0.016 0.000 0.827 114 A HN 0.154 nan 8.150 nan 0.000 0.443 115 L N -1.197 120.053 121.223 0.045 0.000 2.083 115 L HA -0.179 4.160 4.340 -0.000 0.000 0.209 115 L C 2.536 179.463 176.870 0.095 0.000 1.083 115 L CA 0.726 55.600 54.840 0.056 0.000 0.752 115 L CB -0.562 41.522 42.059 0.043 0.000 0.899 115 L HN 0.307 nan 8.230 nan 0.000 0.433 116 L N -0.647 120.657 121.223 0.134 0.000 2.005 116 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 116 L C 2.708 179.819 176.870 0.401 0.000 1.072 116 L CA 1.602 56.604 54.840 0.270 0.000 0.744 116 L CB -0.705 41.557 42.059 0.339 0.000 0.895 116 L HN 0.109 nan 8.230 nan 0.000 0.433 117 S N -0.948 114.937 115.700 0.308 0.000 2.404 117 S HA -0.237 4.232 4.470 -0.000 0.000 0.230 117 S C 0.919 175.646 174.600 0.212 0.000 1.046 117 S CA 1.623 59.997 58.200 0.290 0.000 1.135 117 S CB -0.938 62.324 63.200 0.103 0.000 1.056 117 S HN 0.553 nan 8.310 nan 0.000 0.426 118 T N 3.895 118.524 114.554 0.125 0.000 2.446 118 T HA -0.059 4.291 4.350 -0.000 0.000 0.210 118 T C 0.661 175.404 174.700 0.072 0.000 1.219 118 T CA 0.237 62.385 62.100 0.081 0.000 3.698 118 T CB -1.817 67.087 68.868 0.060 0.000 0.711 118 T HN 0.267 nan 8.240 nan 0.000 0.244 119 I N 0.000 120.610 120.570 0.066 0.000 2.984 119 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 119 I CA 0.000 61.319 61.300 0.032 0.000 1.566 119 I CB 0.000 38.011 38.000 0.018 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494