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 3l5y_1_A DATA FIRST_RESID 6 DATA SEQUENCE PSTALRELIE ELVNITQXXX XPLcNGSMVW XXXXXXXMYc AALESLINVS DATA SEQUENCE GcSAIEKTQR MLSGFcPHKV SAXXXXXXXX XXTKIEVAQF VKDLLLHLKK DATA SEQUENCE LFREGR 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.346 177.300 0.077 0.000 1.155 6 P CA 0.000 63.126 63.100 0.044 0.000 0.800 6 P CB 0.000 31.714 31.700 0.023 0.000 0.726 7 S N 1.058 116.805 115.700 0.079 0.000 4.117 7 S HA 0.305 4.775 4.470 -0.000 0.000 0.191 7 S C 0.557 175.272 174.600 0.191 0.000 1.308 7 S CA 0.791 59.078 58.200 0.145 0.000 0.906 7 S CB -0.696 62.564 63.200 0.101 0.000 1.565 7 S HN 0.370 nan 8.310 nan 0.000 0.439 8 T N 0.560 115.209 114.554 0.159 0.000 3.138 8 T HA 0.350 4.700 4.350 -0.000 0.000 0.245 8 T C 2.104 176.894 174.700 0.149 0.000 0.982 8 T CA 0.300 62.476 62.100 0.128 0.000 1.134 8 T CB -0.726 68.190 68.868 0.080 0.000 1.032 8 T HN 0.573 nan 8.240 nan 0.000 0.442 9 A N 1.729 124.656 122.820 0.177 0.000 1.933 9 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 9 A C 2.256 180.127 177.584 0.478 0.000 1.175 9 A CA 1.240 53.419 52.037 0.237 0.000 0.628 9 A CB -0.803 18.264 19.000 0.112 0.000 0.814 9 A HN 0.335 nan 8.150 nan 0.000 0.444 10 L N -0.191 121.287 121.223 0.425 0.000 2.027 10 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 10 L C 2.305 179.283 176.870 0.180 0.000 1.074 10 L CA 2.221 57.213 54.840 0.253 0.000 0.745 10 L CB -1.003 41.173 42.059 0.196 0.000 0.898 10 L HN 0.438 nan 8.230 nan 0.000 0.433 11 R N -0.426 120.179 120.500 0.176 0.000 2.091 11 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 11 R C 2.275 178.595 176.300 0.033 0.000 1.136 11 R CA 1.938 58.066 56.100 0.047 0.000 0.959 11 R CB -0.155 30.209 30.300 0.107 0.000 0.856 11 R HN 0.516 nan 8.270 nan 0.000 0.437 12 E N -0.373 119.880 120.200 0.089 0.000 2.152 12 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 12 E C 1.720 178.363 176.600 0.072 0.000 0.983 12 E CA 0.786 57.225 56.400 0.066 0.000 0.818 12 E CB 0.065 29.806 29.700 0.067 0.000 0.758 12 E HN 0.165 nan 8.360 nan 0.000 0.467 13 L N 0.890 122.189 121.223 0.127 0.000 2.068 13 L HA -0.061 4.279 4.340 -0.000 0.000 0.204 13 L C 1.932 178.844 176.870 0.071 0.000 1.076 13 L CA 1.307 56.230 54.840 0.138 0.000 0.753 13 L CB -0.314 41.907 42.059 0.271 0.000 0.910 13 L HN 0.107 nan 8.230 nan 0.000 0.439 14 I N -0.096 120.492 120.570 0.030 0.000 2.185 14 I HA -0.352 3.818 4.170 -0.000 0.000 0.246 14 I C 2.380 178.474 176.117 -0.038 0.000 1.088 14 I CA 1.711 62.989 61.300 -0.037 0.000 1.347 14 I CB -0.543 37.376 38.000 -0.135 0.000 1.041 14 I HN 0.419 nan 8.210 nan 0.000 0.415 15 E N 0.363 120.544 120.200 -0.032 0.000 2.051 15 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 15 E C 2.092 178.690 176.600 -0.003 0.000 0.991 15 E CA 0.964 57.349 56.400 -0.025 0.000 0.799 15 E CB -0.205 29.484 29.700 -0.018 0.000 0.748 15 E HN 0.420 nan 8.360 nan 0.000 0.449 16 E N 1.347 121.557 120.200 0.016 0.000 2.012 16 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 16 E C 2.340 178.953 176.600 0.022 0.000 1.007 16 E CA 0.955 57.370 56.400 0.025 0.000 0.816 16 E CB -0.445 29.281 29.700 0.043 0.000 0.762 16 E HN 0.219 nan 8.360 nan 0.000 0.451 17 L N 0.269 121.509 121.223 0.028 0.000 2.089 17 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 17 L C 2.643 179.515 176.870 0.003 0.000 1.079 17 L CA 0.943 55.796 54.840 0.022 0.000 0.758 17 L CB -0.549 41.524 42.059 0.022 0.000 0.891 17 L HN 0.035 nan 8.230 nan 0.000 0.433 18 V N 0.061 119.969 119.914 -0.010 0.000 2.358 18 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 18 V C 2.394 178.482 176.094 -0.010 0.000 1.047 18 V CA 2.050 64.338 62.300 -0.019 0.000 1.035 18 V CB -0.687 31.115 31.823 -0.035 0.000 0.658 18 V HN 0.589 nan 8.190 nan 0.000 0.452 19 N N 1.368 120.065 118.700 -0.004 0.000 2.039 19 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 19 N C 1.812 177.325 175.510 0.005 0.000 1.044 19 N CA 2.303 55.353 53.050 -0.000 0.000 0.847 19 N CB -0.223 38.265 38.487 0.003 0.000 1.030 19 N HN 0.641 nan 8.380 nan 0.000 0.422 20 I N -0.932 119.645 120.570 0.011 0.000 3.369 20 I HA 0.019 4.189 4.170 -0.000 0.000 0.288 20 I C 0.867 176.993 176.117 0.015 0.000 1.321 20 I CA 0.571 61.880 61.300 0.016 0.000 1.358 20 I CB -0.284 37.730 38.000 0.024 0.000 1.038 20 I HN 0.150 nan 8.210 nan 0.000 0.516 21 T N -2.958 111.601 114.554 0.008 0.000 3.236 21 T HA 0.383 4.733 4.350 -0.000 0.000 0.146 21 T C 1.031 175.730 174.700 -0.001 0.000 0.898 21 T CA 0.406 62.510 62.100 0.005 0.000 0.882 21 T CB -0.522 68.349 68.868 0.004 0.000 1.609 21 T HN 0.335 nan 8.240 nan 0.000 0.316 28 L N 1.566 122.799 121.223 0.017 0.000 2.265 28 L HA 0.428 4.768 4.340 -0.000 0.000 0.288 28 L C 0.477 177.360 176.870 0.023 0.000 1.058 28 L CA 0.245 55.098 54.840 0.021 0.000 0.809 28 L CB 0.715 42.789 42.059 0.026 0.000 1.179 28 L HN 0.660 nan 8.230 nan 0.000 0.429 29 c N 3.412 122.024 118.600 0.019 0.000 4.056 29 c HA -0.203 4.367 4.570 -0.000 0.000 0.302 29 c C 0.951 175.049 174.090 0.014 0.000 1.356 29 c CA 0.049 56.387 56.329 0.016 0.000 2.074 29 c CB -2.692 39.828 42.510 0.018 0.000 1.328 29 c HN 0.914 nan 8.230 nan 0.000 0.684 30 N N 0.494 119.201 118.700 0.012 0.000 2.383 30 N HA 0.285 5.025 4.740 -0.000 0.000 0.295 30 N C 1.202 176.717 175.510 0.009 0.000 1.281 30 N CA 1.428 54.484 53.050 0.011 0.000 1.048 30 N CB 0.075 38.567 38.487 0.009 0.000 1.455 30 N HN 1.047 nan 8.380 nan 0.000 0.488 31 G N 1.060 109.866 108.800 0.009 0.000 2.421 31 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.188 31 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.188 31 G C 0.212 175.115 174.900 0.005 0.000 1.001 31 G CA -0.412 44.692 45.100 0.007 0.000 0.693 31 G HN 0.504 nan 8.290 nan 0.000 0.479 32 S N 1.410 117.113 115.700 0.005 0.000 2.584 32 S HA 0.737 5.207 4.470 -0.000 0.000 0.270 32 S C 0.311 174.910 174.600 -0.000 0.000 1.346 32 S CA 0.403 58.603 58.200 -0.001 0.000 1.018 32 S CB 0.378 63.577 63.200 -0.002 0.000 0.899 32 S HN 0.351 nan 8.310 nan 0.000 0.542 33 M N 2.877 122.470 119.600 -0.012 0.000 2.433 33 M HA 0.497 4.977 4.480 -0.000 0.000 0.290 33 M C -0.585 175.688 176.300 -0.045 0.000 1.173 33 M CA -0.623 54.669 55.300 -0.014 0.000 0.905 33 M CB 1.292 33.887 32.600 -0.008 0.000 1.692 33 M HN 0.529 nan 8.290 nan 0.000 0.462 34 V N -2.135 117.743 119.914 -0.060 0.000 3.089 34 V HA 0.889 5.009 4.120 -0.000 0.000 0.312 34 V C 0.146 176.197 176.094 -0.070 0.000 1.433 34 V CA -0.795 61.434 62.300 -0.119 0.000 1.025 34 V CB 0.247 31.904 31.823 -0.275 0.000 1.077 34 V HN 0.978 nan 8.190 nan 0.000 0.478 44 Y N 0.709 121.012 120.300 0.005 0.000 2.242 44 Y HA -0.174 4.375 4.550 -0.000 0.000 0.291 44 Y C 2.642 178.577 175.900 0.059 0.000 1.137 44 Y CA 2.151 60.275 58.100 0.039 0.000 1.181 44 Y CB -0.457 38.053 38.460 0.083 0.000 0.989 44 Y HN 0.424 nan 8.280 nan 0.000 0.527 45 c N -0.452 118.268 118.600 0.200 0.000 2.442 45 c HA -0.230 4.340 4.570 -0.000 0.000 0.279 45 c C 3.047 177.208 174.090 0.117 0.000 1.237 45 c CA 1.248 57.642 56.329 0.110 0.000 1.722 45 c CB -1.460 41.103 42.510 0.087 0.000 2.056 45 c HN 0.646 nan 8.230 nan 0.000 0.469 46 A N 0.450 123.334 122.820 0.107 0.000 1.917 46 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 46 A C 2.312 179.978 177.584 0.136 0.000 1.182 46 A CA 2.489 54.585 52.037 0.098 0.000 0.633 46 A CB -0.929 18.111 19.000 0.066 0.000 0.819 46 A HN 0.660 nan 8.150 nan 0.000 0.448 47 A N -1.078 121.842 122.820 0.167 0.000 1.968 47 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 47 A C 2.100 179.838 177.584 0.257 0.000 1.169 47 A CA 1.557 53.785 52.037 0.319 0.000 0.638 47 A CB -0.453 18.674 19.000 0.211 0.000 0.812 47 A HN 0.672 nan 8.150 nan 0.000 0.446 48 L N -0.040 121.286 121.223 0.171 0.000 2.072 48 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 48 L C 2.073 178.979 176.870 0.061 0.000 1.079 48 L CA 2.238 57.151 54.840 0.121 0.000 0.752 48 L CB -0.663 41.462 42.059 0.110 0.000 0.906 48 L HN 0.483 nan 8.230 nan 0.000 0.436 49 E N -0.801 119.434 120.200 0.060 0.000 2.033 49 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 49 E C 2.247 178.832 176.600 -0.026 0.000 1.011 49 E CA 1.786 58.205 56.400 0.031 0.000 0.815 49 E CB -0.366 29.366 29.700 0.053 0.000 0.755 49 E HN 0.447 nan 8.360 nan 0.000 0.451 50 S N -0.407 115.253 115.700 -0.066 0.000 2.469 50 S HA -0.045 4.425 4.470 -0.000 0.000 0.238 50 S C 1.677 176.098 174.600 -0.299 0.000 0.998 50 S CA 0.595 58.666 58.200 -0.214 0.000 0.957 50 S CB 0.046 63.041 63.200 -0.341 0.000 0.764 50 S HN 0.146 nan 8.310 nan 0.000 0.514 51 L N 0.150 121.263 121.223 -0.184 0.000 2.316 51 L HA 0.290 4.630 4.340 -0.000 0.000 0.207 51 L C 0.879 177.714 176.870 -0.058 0.000 1.070 51 L CA 0.186 54.947 54.840 -0.131 0.000 0.820 51 L CB 0.022 42.083 42.059 0.005 0.000 0.992 51 L HN 0.236 nan 8.230 nan 0.000 0.466 52 I N 1.876 122.430 120.570 -0.027 0.000 2.624 52 I HA -0.052 4.118 4.170 -0.000 0.000 0.277 52 I C 0.393 176.495 176.117 -0.025 0.000 1.011 52 I CA 0.857 62.150 61.300 -0.013 0.000 2.219 52 I CB -1.326 36.677 38.000 0.006 0.000 1.499 52 I HN 0.341 nan 8.210 nan 0.000 0.955 53 N N 1.251 119.927 118.700 -0.040 0.000 2.113 53 N HA 0.059 4.799 4.740 -0.000 0.000 0.236 53 N C 0.094 175.582 175.510 -0.037 0.000 1.263 53 N CA 0.107 53.132 53.050 -0.042 0.000 0.831 53 N CB 1.013 39.462 38.487 -0.064 0.000 1.259 53 N HN 0.099 nan 8.380 nan 0.000 0.469 54 V N 2.491 122.382 119.914 -0.039 0.000 2.555 54 V HA 0.256 4.376 4.120 -0.000 0.000 0.286 54 V C 1.226 177.312 176.094 -0.012 0.000 1.044 54 V CA 0.274 62.559 62.300 -0.025 0.000 1.026 54 V CB 1.225 33.036 31.823 -0.020 0.000 0.981 54 V HN 0.341 nan 8.190 nan 0.000 0.480 55 S N 2.101 117.796 115.700 -0.009 0.000 2.692 55 S HA 0.142 4.612 4.470 -0.000 0.000 0.269 55 S C 1.626 176.225 174.600 -0.002 0.000 1.080 55 S CA 0.458 58.655 58.200 -0.004 0.000 1.058 55 S CB 0.140 63.337 63.200 -0.005 0.000 0.982 55 S HN 0.871 nan 8.310 nan 0.000 0.534 56 G N 0.675 109.473 108.800 -0.003 0.000 2.807 56 G HA2 0.212 4.172 3.960 -0.000 0.000 0.207 56 G HA3 0.212 4.172 3.960 -0.000 0.000 0.207 56 G C 0.222 175.123 174.900 0.001 0.000 1.151 56 G CA 0.433 45.532 45.100 -0.001 0.000 0.800 56 G HN 0.557 nan 8.290 nan 0.000 0.523 57 c N -0.572 118.030 118.600 0.003 0.000 2.698 57 c HA 0.572 5.142 4.570 -0.000 0.000 0.309 57 c C 1.737 175.833 174.090 0.008 0.000 1.186 57 c CA -0.016 56.317 56.329 0.007 0.000 1.474 57 c CB 1.742 44.258 42.510 0.009 0.000 2.020 57 c HN 0.361 nan 8.230 nan 0.000 0.474 58 S N 2.325 118.031 115.700 0.010 0.000 2.404 58 S HA 0.030 4.500 4.470 -0.000 0.000 0.223 58 S C 1.724 176.332 174.600 0.013 0.000 1.040 58 S CA 0.819 59.025 58.200 0.010 0.000 0.957 58 S CB -0.336 62.869 63.200 0.008 0.000 0.826 58 S HN 1.023 nan 8.310 nan 0.000 0.491 59 A N 2.195 125.024 122.820 0.016 0.000 2.066 59 A HA 0.215 4.535 4.320 -0.000 0.000 0.218 59 A C 2.065 179.665 177.584 0.027 0.000 1.157 59 A CA 0.994 53.043 52.037 0.020 0.000 0.670 59 A CB -0.885 18.128 19.000 0.020 0.000 0.804 59 A HN 0.697 nan 8.150 nan 0.000 0.453 60 I N -2.184 118.403 120.570 0.029 0.000 3.419 60 I HA -0.019 4.151 4.170 -0.000 0.000 0.286 60 I C 1.627 177.764 176.117 0.034 0.000 1.268 60 I CA 0.561 61.884 61.300 0.038 0.000 1.414 60 I CB -0.584 37.441 38.000 0.041 0.000 1.074 60 I HN 0.240 nan 8.210 nan 0.000 0.457 61 E N 2.398 122.612 120.200 0.024 0.000 2.038 61 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 61 E C 2.060 178.673 176.600 0.022 0.000 1.000 61 E CA 1.550 57.962 56.400 0.019 0.000 0.803 61 E CB -0.117 29.590 29.700 0.013 0.000 0.750 61 E HN 0.415 nan 8.360 nan 0.000 0.448 62 K N 0.473 120.886 120.400 0.022 0.000 2.020 62 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 62 K C 2.212 178.833 176.600 0.034 0.000 1.050 62 K CA 2.127 58.427 56.287 0.022 0.000 0.929 62 K CB -0.215 32.298 32.500 0.021 0.000 0.714 62 K HN 0.051 nan 8.250 nan 0.000 0.443 63 T N 1.138 115.721 114.554 0.048 0.000 2.624 63 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 63 T C 1.851 176.598 174.700 0.080 0.000 1.041 63 T CA 1.945 64.089 62.100 0.073 0.000 1.159 63 T CB -0.389 68.528 68.868 0.083 0.000 0.863 63 T HN 0.399 nan 8.240 nan 0.000 0.434 64 Q N 0.405 120.243 119.800 0.064 0.000 2.077 64 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 64 Q C 2.674 178.698 176.000 0.040 0.000 0.989 64 Q CA 1.422 57.260 55.803 0.058 0.000 0.853 64 Q CB -0.211 28.550 28.738 0.038 0.000 0.907 64 Q HN 0.447 nan 8.270 nan 0.000 0.418 65 R N 0.128 120.641 120.500 0.022 0.000 2.097 65 R HA -0.165 4.175 4.340 -0.000 0.000 0.236 65 R C 2.259 178.546 176.300 -0.022 0.000 1.135 65 R CA 1.904 58.002 56.100 -0.004 0.000 0.934 65 R CB -0.315 29.980 30.300 -0.008 0.000 0.846 65 R HN 0.310 nan 8.270 nan 0.000 0.431 66 M N 0.345 119.946 119.600 0.001 0.000 2.267 66 M HA -0.183 4.297 4.480 -0.000 0.000 0.263 66 M C 2.037 178.321 176.300 -0.027 0.000 1.063 66 M CA 1.374 56.662 55.300 -0.020 0.000 1.090 66 M CB -0.071 32.570 32.600 0.068 0.000 1.392 66 M HN 0.169 nan 8.290 nan 0.000 0.422 67 L N -0.898 120.378 121.223 0.090 0.000 2.179 67 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 67 L C 2.495 179.410 176.870 0.075 0.000 1.096 67 L CA 0.973 55.941 54.840 0.213 0.000 0.779 67 L CB -0.387 41.812 42.059 0.233 0.000 0.922 67 L HN 0.330 nan 8.230 nan 0.000 0.443 68 S N -0.697 114.985 115.700 -0.029 0.000 2.515 68 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 68 S C 1.928 176.431 174.600 -0.161 0.000 0.987 68 S CA 0.649 58.805 58.200 -0.073 0.000 0.936 68 S CB -0.549 62.617 63.200 -0.057 0.000 0.766 68 S HN 0.434 nan 8.310 nan 0.000 0.528 69 G N 0.171 108.786 108.800 -0.309 0.000 2.534 69 G HA2 0.101 4.061 3.960 -0.000 0.000 0.217 69 G HA3 0.101 4.061 3.960 -0.000 0.000 0.217 69 G C 0.806 175.385 174.900 -0.536 0.000 1.128 69 G CA 0.115 44.935 45.100 -0.466 0.000 0.784 69 G HN 0.621 nan 8.290 nan 0.000 0.542 70 F N -1.030 118.786 119.950 -0.223 0.000 2.704 70 F HA 0.330 4.857 4.527 -0.000 0.000 0.304 70 F C 0.895 176.546 175.800 -0.248 0.000 1.094 70 F CA -0.795 56.953 58.000 -0.421 0.000 1.275 70 F CB 0.733 39.153 39.000 -0.967 0.000 1.073 70 F HN 0.043 nan 8.300 nan 0.000 0.586 71 c N 3.108 121.701 118.600 -0.012 0.000 2.291 71 c HA 0.413 4.983 4.570 -0.000 0.000 0.322 71 c C -1.227 172.766 174.090 -0.162 0.000 1.205 71 c CA -2.035 54.253 56.329 -0.068 0.000 1.495 71 c CB 0.121 42.587 42.510 -0.072 0.000 2.127 71 c HN 0.104 nan 8.230 nan 0.000 0.452 72 P HA -0.031 nan 4.420 nan 0.000 0.220 72 P C 0.145 177.430 177.300 -0.024 0.000 1.152 72 P CA 1.134 64.203 63.100 -0.052 0.000 0.812 72 P CB -0.174 31.536 31.700 0.017 0.000 0.792 73 H N -0.677 118.407 119.070 0.023 0.000 2.487 73 H HA 0.434 4.990 4.556 -0.000 0.000 0.333 73 H C -0.262 175.076 175.328 0.018 0.000 1.114 73 H CA -0.939 55.120 56.048 0.018 0.000 1.310 73 H CB 1.286 31.060 29.762 0.021 0.000 1.462 73 H HN -0.198 nan 8.280 nan 0.000 0.516 74 K N 2.336 122.820 120.400 0.141 0.000 2.368 74 K HA 0.195 4.515 4.320 -0.000 0.000 0.282 74 K C -0.910 175.771 176.600 0.135 0.000 1.035 74 K CA -0.401 55.932 56.287 0.076 0.000 0.973 74 K CB 0.653 33.185 32.500 0.053 0.000 0.957 74 K HN 0.419 nan 8.250 nan 0.000 0.474 75 V N 3.824 123.777 119.914 0.065 0.000 2.370 75 V HA 0.230 4.350 4.120 -0.000 0.000 0.279 75 V C -0.248 175.877 176.094 0.052 0.000 1.029 75 V CA -0.509 61.840 62.300 0.081 0.000 0.870 75 V CB 1.477 33.328 31.823 0.047 0.000 0.984 75 V HN 0.822 nan 8.190 nan 0.000 0.451 76 S N 2.930 118.661 115.700 0.053 0.000 2.718 76 S HA 0.848 5.318 4.470 -0.000 0.000 0.300 76 S C 0.507 175.120 174.600 0.022 0.000 1.117 76 S CA 0.127 58.346 58.200 0.031 0.000 1.002 76 S CB 1.679 64.896 63.200 0.029 0.000 1.092 76 S HN 1.556 nan 8.310 nan 0.000 0.542 89 K N 0.633 121.043 120.400 0.016 0.000 2.644 89 K HA 0.392 4.712 4.320 -0.000 0.000 0.198 89 K C 0.491 177.099 176.600 0.013 0.000 1.113 89 K CA -0.135 56.156 56.287 0.007 0.000 1.073 89 K CB 0.070 32.572 32.500 0.002 0.000 0.811 89 K HN 0.567 nan 8.250 nan 0.000 0.508 90 I N -1.090 119.497 120.570 0.029 0.000 3.246 90 I HA 0.038 4.208 4.170 -0.000 0.000 0.280 90 I C 0.794 176.938 176.117 0.044 0.000 1.239 90 I CA -0.447 60.876 61.300 0.037 0.000 1.336 90 I CB 0.381 38.409 38.000 0.046 0.000 1.383 90 I HN 0.008 nan 8.210 nan 0.000 0.617 91 E N 1.418 121.645 120.200 0.046 0.000 2.665 91 E HA -0.033 4.317 4.350 -0.000 0.000 0.269 91 E C 0.810 177.452 176.600 0.071 0.000 1.432 91 E CA 0.027 56.454 56.400 0.045 0.000 1.176 91 E CB 0.457 30.180 29.700 0.039 0.000 0.966 91 E HN 0.546 nan 8.360 nan 0.000 0.581 92 V N -0.024 119.931 119.914 0.067 0.000 3.048 92 V HA -0.040 4.080 4.120 -0.000 0.000 0.241 92 V C 1.766 177.934 176.094 0.123 0.000 1.129 92 V CA 1.281 63.642 62.300 0.103 0.000 1.128 92 V CB -0.009 31.848 31.823 0.057 0.000 0.849 92 V HN 0.743 nan 8.190 nan 0.000 0.475 93 A N -0.567 122.299 122.820 0.078 0.000 1.997 93 A HA -0.301 4.019 4.320 -0.000 0.000 0.221 93 A C 2.109 179.733 177.584 0.066 0.000 1.172 93 A CA 1.979 54.053 52.037 0.062 0.000 0.645 93 A CB -0.309 18.715 19.000 0.040 0.000 0.813 93 A HN 0.527 nan 8.150 nan 0.000 0.454 94 Q N -2.245 117.605 119.800 0.084 0.000 2.165 94 Q HA 0.024 4.363 4.340 -0.000 0.000 0.197 94 Q C 1.906 177.966 176.000 0.100 0.000 0.952 94 Q CA 0.922 56.770 55.803 0.075 0.000 0.848 94 Q CB -0.301 28.480 28.738 0.072 0.000 0.931 94 Q HN 0.762 nan 8.270 nan 0.000 0.470 95 F N 1.003 120.964 119.950 0.018 0.000 2.161 95 F HA -0.218 4.309 4.527 0.000 0.000 0.300 95 F C 2.015 177.833 175.800 0.029 0.000 1.089 95 F CA 0.963 58.976 58.000 0.023 0.000 1.282 95 F CB 0.112 39.123 39.000 0.018 0.000 1.010 95 F HN -0.188 nan 8.300 nan 0.000 0.485 96 V N 0.293 120.268 119.914 0.102 0.000 2.379 96 V HA -0.258 3.861 4.120 -0.000 0.000 0.245 96 V C 2.318 178.384 176.094 -0.046 0.000 1.044 96 V CA 1.961 64.279 62.300 0.030 0.000 1.036 96 V CB -0.591 31.290 31.823 0.096 0.000 0.664 96 V HN 0.223 nan 8.190 nan 0.000 0.453 97 K N 0.038 120.422 120.400 -0.027 0.000 2.074 97 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 97 K C 1.849 178.398 176.600 -0.085 0.000 1.048 97 K CA 2.002 58.263 56.287 -0.045 0.000 0.926 97 K CB -0.267 32.218 32.500 -0.025 0.000 0.713 97 K HN 0.528 nan 8.250 nan 0.000 0.444 98 D N 0.671 121.002 120.400 -0.114 0.000 2.084 98 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 98 D C 1.894 178.166 176.300 -0.047 0.000 0.985 98 D CA 0.730 54.664 54.000 -0.109 0.000 0.826 98 D CB -0.391 40.348 40.800 -0.102 0.000 0.978 98 D HN 0.021 nan 8.370 nan 0.000 0.456 99 L N 0.899 122.017 121.223 -0.174 0.000 2.043 99 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 99 L C 2.170 179.010 176.870 -0.050 0.000 1.075 99 L CA 1.226 55.989 54.840 -0.128 0.000 0.752 99 L CB -0.701 41.217 42.059 -0.236 0.000 0.891 99 L HN -0.007 nan 8.230 nan 0.000 0.432 100 L N -1.069 120.113 121.223 -0.068 0.000 2.013 100 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 100 L C 2.390 179.207 176.870 -0.090 0.000 1.073 100 L CA 1.805 56.607 54.840 -0.063 0.000 0.753 100 L CB -0.931 41.095 42.059 -0.056 0.000 0.890 100 L HN 0.273 nan 8.230 nan 0.000 0.432 101 L N -0.864 120.273 121.223 -0.144 0.000 2.013 101 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 101 L C 2.510 179.232 176.870 -0.247 0.000 1.073 101 L CA 2.156 56.859 54.840 -0.228 0.000 0.753 101 L CB -0.798 41.046 42.059 -0.360 0.000 0.890 101 L HN 0.443 nan 8.230 nan 0.000 0.432 102 H N -2.616 116.383 119.070 -0.119 0.000 2.363 102 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 102 H C 1.939 177.192 175.328 -0.125 0.000 1.074 102 H CA 0.900 56.869 56.048 -0.131 0.000 1.354 102 H CB -0.030 29.623 29.762 -0.182 0.000 1.397 102 H HN 0.063 nan 8.280 nan 0.000 0.516 103 L N 1.313 122.530 121.223 -0.011 0.000 1.990 103 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 103 L C 2.038 178.919 176.870 0.019 0.000 1.072 103 L CA 1.754 56.577 54.840 -0.028 0.000 0.755 103 L CB -0.877 41.164 42.059 -0.029 0.000 0.889 103 L HN 0.220 nan 8.230 nan 0.000 0.432 104 K N -0.489 119.902 120.400 -0.016 0.000 2.074 104 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 104 K C 2.131 178.772 176.600 0.068 0.000 1.048 104 K CA 1.811 58.100 56.287 0.004 0.000 0.926 104 K CB -0.203 32.267 32.500 -0.050 0.000 0.713 104 K HN 0.195 nan 8.250 nan 0.000 0.444 105 K N 1.149 121.558 120.400 0.014 0.000 2.148 105 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 105 K C 2.016 178.642 176.600 0.044 0.000 1.050 105 K CA 0.785 57.083 56.287 0.018 0.000 0.942 105 K CB 0.048 32.533 32.500 -0.025 0.000 0.724 105 K HN 0.060 nan 8.250 nan 0.000 0.446 106 L N 0.063 121.315 121.223 0.050 0.000 2.056 106 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 106 L C 2.217 179.136 176.870 0.081 0.000 1.078 106 L CA 1.081 55.947 54.840 0.043 0.000 0.749 106 L CB -0.394 41.671 42.059 0.010 0.000 0.901 106 L HN 0.218 nan 8.230 nan 0.000 0.433 107 F N 0.884 120.821 119.950 -0.022 0.000 2.025 107 F HA -0.316 4.211 4.527 -0.000 0.000 0.297 107 F C 2.819 178.612 175.800 -0.011 0.000 1.132 107 F CA 1.736 59.729 58.000 -0.012 0.000 1.191 107 F CB -0.174 38.819 39.000 -0.011 0.000 0.963 107 F HN -0.125 nan 8.300 nan 0.000 0.481 108 R N 0.056 120.668 120.500 0.186 0.000 2.133 108 R HA -0.226 4.114 4.340 -0.000 0.000 0.247 108 R C 2.015 178.303 176.300 -0.022 0.000 1.151 108 R CA 2.075 58.219 56.100 0.074 0.000 0.971 108 R CB -0.519 29.832 30.300 0.085 0.000 0.866 108 R HN 0.502 nan 8.270 nan 0.000 0.447 109 E N -1.117 119.070 120.200 -0.021 0.000 2.230 109 E HA 0.020 4.369 4.350 -0.000 0.000 0.192 109 E C 0.633 177.193 176.600 -0.068 0.000 0.987 109 E CA 0.473 56.852 56.400 -0.035 0.000 0.841 109 E CB 0.393 30.083 29.700 -0.016 0.000 0.783 109 E HN 0.503 nan 8.360 nan 0.000 0.481 110 G N 1.515 110.247 108.800 -0.114 0.000 2.325 110 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 110 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 110 G C -0.234 174.617 174.900 -0.081 0.000 1.108 110 G CA 0.194 45.203 45.100 -0.152 0.000 0.881 110 G HN 0.079 nan 8.290 nan 0.000 0.494 111 R N 0.000 120.471 120.500 -0.048 0.000 2.786 111 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 111 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 111 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535