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 3l73_1_F DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPEDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.908 174.900 0.013 0.000 0.946 10 G CA 0.000 45.105 45.100 0.008 0.000 0.502 11 R N 0.627 121.134 120.500 0.013 0.000 2.480 11 R HA 0.308 4.648 4.340 0.000 0.000 0.277 11 R C 1.907 178.216 176.300 0.015 0.000 1.008 11 R CA -0.280 55.831 56.100 0.018 0.000 1.090 11 R CB 0.057 30.368 30.300 0.019 0.000 1.234 11 R HN 0.297 nan 8.270 nan 0.000 0.549 12 L N 0.609 121.838 121.223 0.009 0.000 1.955 12 L HA -0.223 4.117 4.340 0.000 0.000 0.213 12 L C 2.010 178.888 176.870 0.013 0.000 1.072 12 L CA 1.896 56.737 54.840 0.002 0.000 0.755 12 L CB -0.202 41.853 42.059 -0.005 0.000 0.888 12 L HN 0.192 nan 8.230 nan 0.000 0.432 13 M N -0.809 118.805 119.600 0.023 0.000 2.108 13 M HA -0.283 4.197 4.480 0.000 0.000 0.257 13 M C 2.098 178.431 176.300 0.056 0.000 1.071 13 M CA 2.095 57.419 55.300 0.040 0.000 1.093 13 M CB -1.463 31.163 32.600 0.044 0.000 1.345 13 M HN 0.428 nan 8.290 nan 0.000 0.403 14 D N -0.226 120.204 120.400 0.050 0.000 2.097 14 D HA -0.107 4.533 4.640 0.000 0.000 0.197 14 D C 2.084 178.385 176.300 0.000 0.000 0.984 14 D CA 1.250 55.279 54.000 0.049 0.000 0.826 14 D CB 0.091 40.925 40.800 0.056 0.000 0.973 14 D HN 0.246 nan 8.370 nan 0.000 0.460 15 R N -0.068 120.437 120.500 0.009 0.000 2.094 15 R HA -0.135 4.205 4.340 0.000 0.000 0.239 15 R C 2.567 178.900 176.300 0.056 0.000 1.137 15 R CA 1.358 57.463 56.100 0.010 0.000 0.943 15 R CB -0.494 29.808 30.300 0.003 0.000 0.850 15 R HN 0.334 nan 8.270 nan 0.000 0.433 16 I N 0.425 121.036 120.570 0.068 0.000 2.127 16 I HA -0.321 3.849 4.170 0.000 0.000 0.241 16 I C 2.665 178.949 176.117 0.277 0.000 1.075 16 I CA 1.450 62.840 61.300 0.151 0.000 1.334 16 I CB -0.324 37.724 38.000 0.080 0.000 1.040 16 I HN 0.184 nan 8.210 nan 0.000 0.405 17 R N 0.768 121.369 120.500 0.169 0.000 2.082 17 R HA -0.241 4.099 4.340 0.000 0.000 0.234 17 R C 2.360 178.684 176.300 0.040 0.000 1.136 17 R CA 1.653 57.873 56.100 0.200 0.000 0.935 17 R CB -0.591 29.835 30.300 0.211 0.000 0.842 17 R HN 0.324 nan 8.270 nan 0.000 0.430 18 K N 0.037 120.200 120.400 -0.396 0.000 2.160 18 K HA -0.226 4.094 4.320 0.000 0.000 0.206 18 K C 1.942 178.453 176.600 -0.149 0.000 1.047 18 K CA 1.647 57.444 56.287 -0.818 0.000 0.930 18 K CB -0.213 31.803 32.500 -0.808 0.000 0.720 18 K HN 0.245 nan 8.250 nan 0.000 0.450 19 W N 0.351 121.592 121.300 -0.098 0.000 2.378 19 W HA -0.256 4.404 4.660 0.000 0.000 0.313 19 W C 1.935 178.488 176.519 0.057 0.000 1.197 19 W CA 1.635 58.978 57.345 -0.003 0.000 1.304 19 W CB -0.735 28.738 29.460 0.022 0.000 1.148 19 W HN 0.141 nan 8.180 nan 0.000 0.494 20 Y N -0.071 120.191 120.300 -0.063 0.000 2.181 20 Y HA -0.308 4.242 4.550 0.000 0.000 0.288 20 Y C 2.470 178.205 175.900 -0.275 0.000 1.146 20 Y CA 2.322 60.214 58.100 -0.346 0.000 1.164 20 Y CB -1.467 37.066 38.460 0.121 0.000 0.982 20 Y HN 0.206 nan 8.280 nan 0.000 0.515 21 Y N 1.015 121.206 120.300 -0.182 0.000 2.193 21 Y HA -0.309 4.241 4.550 0.000 0.000 0.285 21 Y C 2.116 177.744 175.900 -0.453 0.000 1.166 21 Y CA 2.296 60.275 58.100 -0.203 0.000 1.181 21 Y CB -0.472 38.085 38.460 0.162 0.000 0.976 21 Y HN 0.180 nan 8.280 nan 0.000 0.520 22 N N -0.039 118.468 118.700 -0.322 0.000 2.333 22 N HA -0.050 4.690 4.740 0.000 0.000 0.178 22 N C 1.981 177.146 175.510 -0.574 0.000 1.018 22 N CA 0.966 53.785 53.050 -0.386 0.000 0.882 22 N CB -0.409 37.972 38.487 -0.175 0.000 0.984 22 N HN 0.473 nan 8.380 nan 0.000 0.434 23 A N 1.670 124.023 122.820 -0.779 0.000 1.865 23 A HA -0.094 4.226 4.320 0.000 0.000 0.217 23 A C 2.419 179.597 177.584 -0.677 0.000 1.191 23 A CA 2.147 53.690 52.037 -0.823 0.000 0.623 23 A CB -1.000 17.220 19.000 -1.300 0.000 0.826 23 A HN 0.301 nan 8.150 nan 0.000 0.444 24 A N -1.797 120.520 122.820 -0.839 0.000 1.849 24 A HA 0.225 4.545 4.320 0.000 0.000 0.217 24 A C 2.337 179.607 177.584 -0.524 0.000 1.202 24 A CA 2.569 54.219 52.037 -0.644 0.000 0.629 24 A CB -1.367 17.244 19.000 -0.648 0.000 0.834 24 A HN 2.222 nan 8.150 nan 0.000 0.447 25 G N -2.273 106.070 108.800 -0.761 0.000 2.130 25 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 25 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 25 G C 0.461 175.077 174.900 -0.473 0.000 0.999 25 G CA 0.704 45.416 45.100 -0.647 0.000 0.686 25 G HN 1.148 nan 8.290 nan 0.000 0.515 26 F N 1.288 121.060 119.950 -0.296 0.000 2.325 26 F HA 0.046 4.573 4.527 0.000 0.000 0.299 26 F C 2.054 177.782 175.800 -0.119 0.000 1.090 26 F CA 0.774 58.700 58.000 -0.124 0.000 1.392 26 F CB -0.752 38.160 39.000 -0.147 0.000 1.053 26 F HN 0.232 nan 8.300 nan 0.000 0.521 27 N N 1.926 120.386 118.700 -0.399 0.000 2.443 27 N HA -0.209 4.531 4.740 0.000 0.000 0.184 27 N C 1.110 176.419 175.510 -0.336 0.000 1.037 27 N CA 1.182 54.111 53.050 -0.200 0.000 0.896 27 N CB -0.692 37.646 38.487 -0.248 0.000 0.959 27 N HN 0.442 nan 8.380 nan 0.000 0.442 28 K N -0.651 119.342 120.400 -0.678 0.000 2.439 28 K HA -0.054 4.266 4.320 0.000 0.000 0.197 28 K C 0.619 176.834 176.600 -0.642 0.000 1.041 28 K CA 0.709 56.287 56.287 -1.182 0.000 0.970 28 K CB -0.120 31.576 32.500 -1.341 0.000 0.773 28 K HN 0.315 nan 8.250 nan 0.000 0.479 29 Y N -0.324 119.835 120.300 -0.235 0.000 2.462 29 Y HA 0.129 4.679 4.550 0.000 0.000 0.261 29 Y C 1.335 177.214 175.900 -0.035 0.000 1.146 29 Y CA 0.257 58.294 58.100 -0.105 0.000 1.283 29 Y CB 1.076 39.485 38.460 -0.086 0.000 1.090 29 Y HN 0.188 nan 8.280 nan 0.000 0.526 30 G N 0.879 109.747 108.800 0.114 0.000 2.137 30 G HA2 -0.263 3.697 3.960 0.000 0.000 0.237 30 G HA3 -0.263 3.697 3.960 0.000 0.000 0.237 30 G C -0.208 174.786 174.900 0.157 0.000 1.002 30 G CA -0.096 45.089 45.100 0.141 0.000 0.702 30 G HN 0.223 nan 8.290 nan 0.000 0.515 31 L N 0.464 121.805 121.223 0.197 0.000 2.343 31 L HA 0.659 4.999 4.340 0.000 0.000 0.275 31 L C 1.022 178.056 176.870 0.272 0.000 1.056 31 L CA -1.115 53.833 54.840 0.180 0.000 0.804 31 L CB 1.112 43.240 42.059 0.115 0.000 1.203 31 L HN 0.036 nan 8.230 nan 0.000 0.440 32 M N 1.562 121.280 119.600 0.196 0.000 2.342 32 M HA 0.247 4.727 4.480 0.000 0.000 0.332 32 M C 1.155 177.445 176.300 -0.017 0.000 1.166 32 M CA -0.109 55.327 55.300 0.226 0.000 1.086 32 M CB 1.197 33.963 32.600 0.276 0.000 1.541 32 M HN 0.620 nan 8.290 nan 0.000 0.462 33 R N 1.119 121.621 120.500 0.004 0.000 2.113 33 R HA -0.224 4.116 4.340 0.000 0.000 0.244 33 R C 0.694 176.775 176.300 -0.365 0.000 1.142 33 R CA 2.519 58.386 56.100 -0.389 0.000 0.953 33 R CB -0.048 30.276 30.300 0.039 0.000 0.860 33 R HN 0.656 nan 8.270 nan 0.000 0.438 34 D N 0.308 120.547 120.400 -0.268 0.000 2.309 34 D HA -0.110 4.530 4.640 0.000 0.000 0.212 34 D C 1.139 177.317 176.300 -0.203 0.000 0.968 34 D CA 0.985 54.773 54.000 -0.353 0.000 0.882 34 D CB -0.227 40.101 40.800 -0.787 0.000 0.918 34 D HN 0.310 nan 8.370 nan 0.000 0.503 35 D N -0.881 119.467 120.400 -0.087 0.000 2.224 35 D HA -0.081 4.559 4.640 0.000 0.000 0.205 35 D C 1.972 178.201 176.300 -0.119 0.000 0.965 35 D CA 1.133 55.130 54.000 -0.005 0.000 0.852 35 D CB -0.331 40.479 40.800 0.018 0.000 0.947 35 D HN 0.323 nan 8.370 nan 0.000 0.494 36 T N -1.693 112.715 114.554 -0.243 0.000 3.129 36 T HA 0.128 4.478 4.350 0.000 0.000 0.251 36 T C 1.071 175.687 174.700 -0.141 0.000 1.117 36 T CA -0.247 61.712 62.100 -0.235 0.000 1.034 36 T CB -0.295 68.335 68.868 -0.395 0.000 0.968 36 T HN -0.022 nan 8.240 nan 0.000 0.526 37 L N 2.357 123.511 121.223 -0.116 0.000 2.490 37 L HA 0.215 4.555 4.340 0.000 0.000 0.274 37 L C 0.499 177.376 176.870 0.011 0.000 1.201 37 L CA -0.886 53.924 54.840 -0.050 0.000 0.869 37 L CB 0.100 42.117 42.059 -0.070 0.000 1.123 37 L HN 0.308 nan 8.230 nan 0.000 0.484 38 Y N 3.186 123.452 120.300 -0.057 0.000 2.442 38 Y HA 0.000 4.550 4.550 0.000 0.000 0.330 38 Y C 0.412 176.293 175.900 -0.031 0.000 1.129 38 Y CA -0.652 57.423 58.100 -0.043 0.000 1.365 38 Y CB 0.320 38.761 38.460 -0.032 0.000 1.233 38 Y HN 0.507 nan 8.280 nan 0.000 0.529 39 E N 6.002 125.828 120.200 -0.624 0.000 1.842 39 E HA 0.024 4.374 4.350 0.000 0.000 0.278 39 E C -0.389 175.735 176.600 -0.793 0.000 1.171 39 E CA -0.299 55.766 56.400 -0.558 0.000 1.127 39 E CB -0.268 29.258 29.700 -0.289 0.000 1.100 39 E HN 0.685 nan 8.360 nan 0.000 0.456 40 D N 0.488 120.479 120.400 -0.681 0.000 2.403 40 D HA -0.012 4.628 4.640 0.000 0.000 0.278 40 D C 0.626 176.810 176.300 -0.193 0.000 1.230 40 D CA -0.359 53.397 54.000 -0.405 0.000 1.062 40 D CB 0.472 41.187 40.800 -0.141 0.000 1.119 40 D HN -0.119 nan 8.370 nan 0.000 0.557 41 D N -0.959 119.387 120.400 -0.091 0.000 2.117 41 D HA -0.106 4.534 4.640 0.000 0.000 0.198 41 D C 1.449 177.723 176.300 -0.042 0.000 0.982 41 D CA 1.010 54.977 54.000 -0.054 0.000 0.828 41 D CB -0.282 40.505 40.800 -0.023 0.000 0.967 41 D HN 0.356 nan 8.370 nan 0.000 0.464 42 D N 0.215 120.595 120.400 -0.033 0.000 2.084 42 D HA -0.095 4.545 4.640 0.000 0.000 0.194 42 D C 2.314 178.601 176.300 -0.022 0.000 0.990 42 D CA 0.540 54.530 54.000 -0.016 0.000 0.826 42 D CB -0.361 40.436 40.800 -0.004 0.000 0.971 42 D HN 0.042 nan 8.370 nan 0.000 0.453 43 V N 1.544 121.429 119.914 -0.048 0.000 2.469 43 V HA -0.220 3.900 4.120 0.000 0.000 0.251 43 V C 2.358 178.425 176.094 -0.046 0.000 1.064 43 V CA 1.425 63.693 62.300 -0.053 0.000 1.066 43 V CB -0.352 31.412 31.823 -0.098 0.000 0.667 43 V HN 0.194 nan 8.190 nan 0.000 0.461 44 K N -0.178 120.184 120.400 -0.062 0.000 2.097 44 K HA -0.192 4.129 4.320 0.000 0.000 0.205 44 K C 2.200 178.790 176.600 -0.018 0.000 1.050 44 K CA 1.434 57.695 56.287 -0.043 0.000 0.938 44 K CB -0.067 32.398 32.500 -0.058 0.000 0.718 44 K HN 0.437 nan 8.250 nan 0.000 0.442 45 E N 1.309 121.501 120.200 -0.014 0.000 2.072 45 E HA -0.085 4.265 4.350 0.000 0.000 0.190 45 E C 1.773 178.382 176.600 0.015 0.000 0.982 45 E CA 1.351 57.751 56.400 -0.001 0.000 0.803 45 E CB -0.159 29.543 29.700 0.004 0.000 0.755 45 E HN 0.218 nan 8.360 nan 0.000 0.453 46 A N 0.710 123.546 122.820 0.026 0.000 1.908 46 A HA -0.172 4.148 4.320 0.000 0.000 0.218 46 A C 2.310 179.890 177.584 -0.007 0.000 1.181 46 A CA 1.615 53.683 52.037 0.053 0.000 0.627 46 A CB -0.885 18.152 19.000 0.062 0.000 0.818 46 A HN 0.365 nan 8.150 nan 0.000 0.445 47 L N -1.029 120.198 121.223 0.006 0.000 2.191 47 L HA -0.173 4.167 4.340 0.000 0.000 0.212 47 L C 2.370 179.240 176.870 0.001 0.000 1.103 47 L CA 1.416 56.279 54.840 0.039 0.000 0.769 47 L CB -0.313 41.809 42.059 0.104 0.000 0.908 47 L HN 0.366 nan 8.230 nan 0.000 0.438 48 K N -0.185 120.195 120.400 -0.033 0.000 2.288 48 K HA -0.070 4.250 4.320 0.000 0.000 0.201 48 K C 1.973 178.521 176.600 -0.087 0.000 1.048 48 K CA 0.754 56.990 56.287 -0.084 0.000 0.956 48 K CB 0.058 32.524 32.500 -0.056 0.000 0.746 48 K HN 0.312 nan 8.250 nan 0.000 0.461 49 R N 0.372 120.839 120.500 -0.055 0.000 2.276 49 R HA 0.152 4.492 4.340 0.000 0.000 0.196 49 R C 0.368 176.586 176.300 -0.136 0.000 0.961 49 R CA -0.082 56.017 56.100 0.000 0.000 1.024 49 R CB 0.025 30.451 30.300 0.211 0.000 0.940 49 R HN 0.063 nan 8.270 nan 0.000 0.480 50 L N 2.971 124.008 121.223 -0.311 0.000 2.514 50 L HA 0.060 4.400 4.340 0.000 0.000 0.280 50 L C -1.985 174.813 176.870 -0.121 0.000 1.223 50 L CA -1.525 53.105 54.840 -0.351 0.000 0.864 50 L CB 0.117 42.078 42.059 -0.164 0.000 1.118 50 L HN -0.218 nan 8.230 nan 0.000 0.494 51 P HA -0.000 nan 4.420 nan 0.000 0.271 51 P C 0.385 177.687 177.300 0.003 0.000 1.216 51 P CA -0.203 62.900 63.100 0.006 0.000 0.776 51 P CB 0.736 32.465 31.700 0.049 0.000 0.881 52 E N 3.131 123.326 120.200 -0.007 0.000 2.136 52 E HA -0.355 3.995 4.350 0.000 0.000 0.208 52 E C 1.287 177.918 176.600 0.051 0.000 1.035 52 E CA 2.576 58.982 56.400 0.009 0.000 0.838 52 E CB -0.432 29.265 29.700 -0.006 0.000 0.748 52 E HN 0.575 nan 8.360 nan 0.000 0.459 53 D N 0.242 120.655 120.400 0.023 0.000 2.117 53 D HA -0.194 4.446 4.640 0.000 0.000 0.198 53 D C 2.144 178.434 176.300 -0.016 0.000 0.982 53 D CA 1.273 55.277 54.000 0.007 0.000 0.828 53 D CB -0.685 40.114 40.800 -0.002 0.000 0.967 53 D HN 0.434 nan 8.370 nan 0.000 0.464 54 L N -1.104 120.102 121.223 -0.028 0.000 2.201 54 L HA -0.099 4.241 4.340 0.000 0.000 0.212 54 L C 2.509 179.281 176.870 -0.164 0.000 1.105 54 L CA 0.758 55.526 54.840 -0.120 0.000 0.775 54 L CB -0.494 41.496 42.059 -0.115 0.000 0.913 54 L HN 0.018 nan 8.230 nan 0.000 0.440 55 Y N 1.361 121.560 120.300 -0.168 0.000 2.184 55 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 55 Y C 2.503 178.340 175.900 -0.106 0.000 1.129 55 Y CA 1.532 59.545 58.100 -0.145 0.000 1.144 55 Y CB -0.064 38.335 38.460 -0.102 0.000 0.995 55 Y HN 0.196 nan 8.280 nan 0.000 0.513 56 N N 0.450 119.164 118.700 0.025 0.000 2.309 56 N HA -0.139 4.601 4.740 0.000 0.000 0.182 56 N C 1.570 177.039 175.510 -0.068 0.000 1.018 56 N CA 1.406 54.441 53.050 -0.025 0.000 0.876 56 N CB -0.201 38.307 38.487 0.035 0.000 0.972 56 N HN 0.584 nan 8.380 nan 0.000 0.434 57 E N 0.757 120.900 120.200 -0.095 0.000 2.046 57 E HA -0.084 4.267 4.350 0.000 0.000 0.190 57 E C 2.078 178.618 176.600 -0.100 0.000 0.982 57 E CA 0.498 56.855 56.400 -0.072 0.000 0.800 57 E CB 0.046 29.682 29.700 -0.106 0.000 0.756 57 E HN 0.235 nan 8.360 nan 0.000 0.449 58 R N 0.578 120.919 120.500 -0.266 0.000 2.081 58 R HA -0.181 4.159 4.340 0.000 0.000 0.235 58 R C 2.305 178.477 176.300 -0.213 0.000 1.131 58 R CA 1.523 57.449 56.100 -0.290 0.000 0.960 58 R CB -0.165 29.872 30.300 -0.438 0.000 0.856 58 R HN 0.131 nan 8.270 nan 0.000 0.436 59 M N -0.005 119.426 119.600 -0.280 0.000 2.080 59 M HA -0.179 4.301 4.480 0.000 0.000 0.260 59 M C 1.842 178.102 176.300 -0.067 0.000 1.068 59 M CA 1.758 56.925 55.300 -0.222 0.000 1.109 59 M CB -0.475 31.974 32.600 -0.251 0.000 1.342 59 M HN 0.251 nan 8.290 nan 0.000 0.405 60 F N 0.420 120.292 119.950 -0.130 0.000 2.102 60 F HA -0.167 4.360 4.527 0.000 0.000 0.298 60 F C 2.244 178.010 175.800 -0.057 0.000 1.105 60 F CA 1.801 59.755 58.000 -0.076 0.000 1.239 60 F CB -0.450 38.516 39.000 -0.058 0.000 0.991 60 F HN 0.059 nan 8.300 nan 0.000 0.474 61 R N 0.300 120.768 120.500 -0.054 0.000 2.096 61 R HA -0.206 4.134 4.340 0.000 0.000 0.240 61 R C 2.345 178.540 176.300 -0.175 0.000 1.139 61 R CA 2.187 58.219 56.100 -0.114 0.000 0.952 61 R CB -0.731 29.567 30.300 -0.002 0.000 0.854 61 R HN 0.387 nan 8.270 nan 0.000 0.436 62 I N 0.625 121.105 120.570 -0.150 0.000 2.163 62 I HA -0.288 3.882 4.170 0.000 0.000 0.240 62 I C 2.640 178.650 176.117 -0.179 0.000 1.081 62 I CA 1.243 62.454 61.300 -0.147 0.000 1.353 62 I CB -0.312 37.610 38.000 -0.130 0.000 1.054 62 I HN 0.170 nan 8.210 nan 0.000 0.407 63 K N 0.951 121.232 120.400 -0.199 0.000 2.152 63 K HA -0.221 4.099 4.320 0.000 0.000 0.206 63 K C 2.385 178.831 176.600 -0.257 0.000 1.048 63 K CA 1.238 57.410 56.287 -0.192 0.000 0.933 63 K CB -0.052 32.358 32.500 -0.150 0.000 0.721 63 K HN 0.137 nan 8.250 nan 0.000 0.447 64 R N 0.156 120.406 120.500 -0.417 0.000 2.066 64 R HA -0.099 4.241 4.340 0.000 0.000 0.232 64 R C 2.190 178.386 176.300 -0.173 0.000 1.131 64 R CA 1.392 57.248 56.100 -0.406 0.000 0.955 64 R CB -0.360 29.580 30.300 -0.599 0.000 0.851 64 R HN 0.296 nan 8.270 nan 0.000 0.432 65 A N 1.186 123.927 122.820 -0.132 0.000 1.908 65 A HA -0.145 4.175 4.320 0.000 0.000 0.218 65 A C 2.282 179.808 177.584 -0.098 0.000 1.181 65 A CA 1.180 53.190 52.037 -0.044 0.000 0.627 65 A CB -0.568 18.361 19.000 -0.119 0.000 0.818 65 A HN 0.306 nan 8.150 nan 0.000 0.445 66 L N -0.473 120.668 121.223 -0.136 0.000 2.083 66 L HA -0.191 4.149 4.340 0.000 0.000 0.209 66 L C 2.479 179.292 176.870 -0.094 0.000 1.083 66 L CA 1.748 56.511 54.840 -0.128 0.000 0.752 66 L CB -0.543 41.446 42.059 -0.117 0.000 0.899 66 L HN 0.552 nan 8.230 nan 0.000 0.433 67 D N 0.432 120.782 120.400 -0.083 0.000 2.144 67 D HA -0.157 4.483 4.640 0.000 0.000 0.200 67 D C 2.307 178.587 176.300 -0.033 0.000 0.978 67 D CA 0.966 54.930 54.000 -0.061 0.000 0.833 67 D CB 0.250 41.011 40.800 -0.064 0.000 0.961 67 D HN 0.312 nan 8.370 nan 0.000 0.470 68 L N 0.315 121.543 121.223 0.008 0.000 2.056 68 L HA -0.137 4.203 4.340 0.000 0.000 0.207 68 L C 2.830 179.745 176.870 0.075 0.000 1.078 68 L CA 0.771 55.655 54.840 0.072 0.000 0.749 68 L CB -0.516 41.653 42.059 0.184 0.000 0.901 68 L HN 0.026 nan 8.230 nan 0.000 0.433 69 S N 0.597 116.326 115.700 0.049 0.000 2.353 69 S HA -0.198 4.272 4.470 0.000 0.000 0.222 69 S C 1.983 176.438 174.600 -0.242 0.000 1.035 69 S CA 1.855 60.023 58.200 -0.053 0.000 1.025 69 S CB -0.321 62.790 63.200 -0.147 0.000 0.902 69 S HN 0.404 nan 8.310 nan 0.000 0.440 70 L N 0.776 121.883 121.223 -0.193 0.000 2.131 70 L HA 0.065 4.405 4.340 0.000 0.000 0.210 70 L C 1.907 178.628 176.870 -0.249 0.000 1.092 70 L CA 1.869 56.572 54.840 -0.227 0.000 0.759 70 L CB -0.722 41.269 42.059 -0.114 0.000 0.903 70 L HN 0.105 nan 8.230 nan 0.000 0.435 71 K N -1.688 118.631 120.400 -0.136 0.000 2.366 71 K HA -0.031 4.289 4.320 0.000 0.000 0.198 71 K C -0.186 176.441 176.600 0.046 0.000 1.044 71 K CA 0.594 56.861 56.287 -0.033 0.000 0.973 71 K CB -0.196 32.306 32.500 0.003 0.000 0.767 71 K HN 0.425 nan 8.250 nan 0.000 0.475 72 H N 0.452 119.547 119.070 0.041 0.000 2.819 72 H HA -0.129 4.427 4.556 0.000 0.000 0.323 72 H C -0.415 174.925 175.328 0.021 0.000 1.243 72 H CA 0.576 56.647 56.048 0.038 0.000 1.163 72 H CB -1.007 28.769 29.762 0.023 0.000 1.493 72 H HN 0.186 nan 8.280 nan 0.000 0.434 73 R N -0.117 120.436 120.500 0.088 0.000 2.885 73 R HA 0.771 5.111 4.340 0.000 0.000 0.260 73 R C 0.859 177.118 176.300 -0.069 0.000 1.107 73 R CA -0.463 55.654 56.100 0.028 0.000 0.978 73 R CB 2.138 32.455 30.300 0.029 0.000 1.227 73 R HN 0.281 nan 8.270 nan 0.000 0.473 74 I N -2.752 117.756 120.570 -0.103 0.000 3.352 74 I HA 0.507 4.677 4.170 0.000 0.000 0.316 74 I C -0.946 175.149 176.117 -0.037 0.000 1.214 74 I CA -1.262 59.887 61.300 -0.251 0.000 0.934 74 I CB 1.605 39.372 38.000 -0.388 0.000 1.310 74 I HN 0.236 nan 8.210 nan 0.000 0.475 75 L N 1.487 122.728 121.223 0.030 0.000 2.418 75 L HA 0.498 4.838 4.340 0.000 0.000 0.265 75 L C -2.242 174.861 176.870 0.387 0.000 1.143 75 L CA -1.572 53.392 54.840 0.206 0.000 0.809 75 L CB 0.545 42.752 42.059 0.248 0.000 1.124 75 L HN 0.354 nan 8.230 nan 0.000 0.456 76 P HA -0.029 nan 4.420 nan 0.000 0.268 76 P C 0.174 177.266 177.300 -0.348 0.000 1.205 76 P CA -0.103 62.982 63.100 -0.026 0.000 0.771 76 P CB 0.523 32.195 31.700 -0.047 0.000 0.858 77 K N 2.836 122.770 120.400 -0.778 0.000 2.189 77 K HA -0.285 4.035 4.320 0.000 0.000 0.207 77 K C 1.061 177.102 176.600 -0.931 0.000 1.046 77 K CA 2.027 57.324 56.287 -1.651 0.000 0.928 77 K CB -0.041 31.788 32.500 -1.117 0.000 0.720 77 K HN 0.414 nan 8.250 nan 0.000 0.458 78 E N 0.463 120.398 120.200 -0.441 0.000 2.077 78 E HA -0.199 4.151 4.350 0.000 0.000 0.193 78 E C 1.862 178.406 176.600 -0.094 0.000 0.989 78 E CA 1.362 57.636 56.400 -0.210 0.000 0.800 78 E CB -0.060 29.567 29.700 -0.121 0.000 0.746 78 E HN 0.411 nan 8.360 nan 0.000 0.452 79 Q N -0.457 119.322 119.800 -0.034 0.000 2.482 79 Q HA -0.038 4.302 4.340 0.000 0.000 0.209 79 Q C -0.548 175.623 176.000 0.285 0.000 0.961 79 Q CA -0.144 55.731 55.803 0.120 0.000 0.945 79 Q CB 0.209 29.030 28.738 0.138 0.000 1.012 79 Q HN 0.233 nan 8.270 nan 0.000 0.515 80 W N 1.052 122.360 121.300 0.014 0.000 2.253 80 W HA 0.110 4.770 4.660 0.000 0.000 0.322 80 W C 0.115 176.672 176.519 0.063 0.000 1.342 80 W CA -1.399 55.958 57.345 0.020 0.000 1.218 80 W CB -0.071 29.383 29.460 -0.010 0.000 1.205 80 W HN -0.270 nan 8.180 nan 0.000 0.551 81 V N 5.146 125.242 119.914 0.303 0.000 2.540 81 V HA -0.089 4.031 4.120 0.000 0.000 0.297 81 V C 0.648 176.929 176.094 0.311 0.000 1.024 81 V CA -0.222 62.239 62.300 0.270 0.000 1.105 81 V CB -0.471 31.528 31.823 0.295 0.000 0.938 81 V HN 0.323 nan 8.190 nan 0.000 0.482 82 K N 3.818 124.352 120.400 0.224 0.000 2.174 82 K HA 0.214 4.534 4.320 0.000 0.000 0.275 82 K C 0.676 177.314 176.600 0.062 0.000 1.015 82 K CA -0.529 55.874 56.287 0.193 0.000 0.933 82 K CB 0.841 33.417 32.500 0.126 0.000 1.025 82 K HN 0.609 nan 8.250 nan 0.000 0.463 83 Y N 3.258 123.447 120.300 -0.185 0.000 2.062 83 Y HA -0.351 4.199 4.550 0.000 0.000 0.276 83 Y C 1.950 177.614 175.900 -0.394 0.000 1.189 83 Y CA 2.350 60.025 58.100 -0.708 0.000 1.130 83 Y CB 0.113 38.300 38.460 -0.456 0.000 0.959 83 Y HN 0.710 nan 8.280 nan 0.000 0.499 84 E N 0.031 120.112 120.200 -0.199 0.000 2.427 84 E HA -0.139 4.211 4.350 0.000 0.000 0.196 84 E C 0.907 177.417 176.600 -0.150 0.000 1.028 84 E CA 1.252 57.527 56.400 -0.208 0.000 0.864 84 E CB -0.422 29.277 29.700 -0.002 0.000 0.813 84 E HN 0.732 nan 8.360 nan 0.000 0.514 85 E N 1.088 121.231 120.200 -0.095 0.000 2.465 85 E HA 0.035 4.385 4.350 0.000 0.000 0.195 85 E C -0.134 176.462 176.600 -0.006 0.000 1.028 85 E CA -0.241 56.144 56.400 -0.026 0.000 0.899 85 E CB 0.316 30.034 29.700 0.029 0.000 1.032 85 E HN 0.141 nan 8.360 nan 0.000 0.468 86 D N 2.847 123.207 120.400 -0.067 0.000 2.339 86 D HA 0.000 4.640 4.640 0.000 0.000 0.256 86 D C -0.442 175.870 176.300 0.019 0.000 1.214 86 D CA -0.141 53.874 54.000 0.026 0.000 0.877 86 D CB 0.646 41.466 40.800 0.033 0.000 1.111 86 D HN 0.034 nan 8.370 nan 0.000 0.478 87 K N 3.898 124.353 120.400 0.092 0.000 2.262 87 K HA 0.369 4.689 4.320 0.000 0.000 0.282 87 K C -2.224 174.435 176.600 0.098 0.000 1.066 87 K CA -1.571 54.775 56.287 0.099 0.000 0.901 87 K CB 1.394 33.980 32.500 0.144 0.000 1.089 87 K HN 0.114 nan 8.250 nan 0.000 0.476 88 P HA -0.049 nan 4.420 nan 0.000 0.225 88 P C -0.060 177.200 177.300 -0.065 0.000 1.768 88 P CA -0.405 62.651 63.100 -0.073 0.000 0.943 88 P CB -0.515 31.159 31.700 -0.043 0.000 1.936 89 Y N -0.160 120.171 120.300 0.052 0.000 2.298 89 Y HA -0.138 4.412 4.550 0.000 0.000 0.287 89 Y C 1.548 177.509 175.900 0.102 0.000 1.164 89 Y CA 1.019 59.161 58.100 0.071 0.000 1.229 89 Y CB -1.158 37.323 38.460 0.036 0.000 0.977 89 Y HN 0.078 nan 8.280 nan 0.000 0.538 90 L N 0.202 121.221 121.223 -0.340 0.000 2.470 90 L HA 0.175 4.515 4.340 0.000 0.000 0.219 90 L C 2.279 179.177 176.870 0.046 0.000 1.071 90 L CA 0.985 55.784 54.840 -0.067 0.000 0.850 90 L CB -0.563 41.358 42.059 -0.229 0.000 1.040 90 L HN 0.285 nan 8.230 nan 0.000 0.475 91 E N 0.167 120.338 120.200 -0.048 0.000 2.108 91 E HA -0.260 4.090 4.350 0.000 0.000 0.203 91 E C -0.689 175.943 176.600 0.053 0.000 1.022 91 E CA 2.053 58.449 56.400 -0.005 0.000 0.823 91 E CB -0.675 29.008 29.700 -0.029 0.000 0.744 91 E HN 0.381 nan 8.360 nan 0.000 0.456 92 P HA -0.166 nan 4.420 nan 0.000 0.214 92 P C 0.642 177.942 177.300 -0.000 0.000 1.163 92 P CA 1.438 64.547 63.100 0.015 0.000 0.883 92 P CB -0.146 31.538 31.700 -0.027 0.000 0.788 93 Y N -1.018 119.288 120.300 0.010 0.000 2.114 93 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 93 Y C 2.327 178.229 175.900 0.002 0.000 1.143 93 Y CA 0.819 58.927 58.100 0.013 0.000 1.135 93 Y CB -1.566 36.914 38.460 0.032 0.000 0.980 93 Y HN -0.157 nan 8.280 nan 0.000 0.499 94 L N 0.818 122.149 121.223 0.180 0.000 2.043 94 L HA -0.252 4.088 4.340 0.000 0.000 0.212 94 L C 2.035 178.934 176.870 0.049 0.000 1.075 94 L CA 1.902 56.791 54.840 0.082 0.000 0.752 94 L CB -0.723 41.361 42.059 0.041 0.000 0.891 94 L HN 0.107 nan 8.230 nan 0.000 0.432 95 K N -0.844 119.578 120.400 0.037 0.000 2.097 95 K HA -0.242 4.078 4.320 0.000 0.000 0.206 95 K C 2.059 178.665 176.600 0.010 0.000 1.049 95 K CA 1.575 57.871 56.287 0.016 0.000 0.933 95 K CB -0.090 32.414 32.500 0.006 0.000 0.717 95 K HN 0.375 nan 8.250 nan 0.000 0.442 96 E N 0.815 121.018 120.200 0.004 0.000 2.072 96 E HA -0.124 4.226 4.350 0.000 0.000 0.191 96 E C 1.779 178.384 176.600 0.008 0.000 0.985 96 E CA 0.940 57.336 56.400 -0.006 0.000 0.801 96 E CB -0.136 29.546 29.700 -0.030 0.000 0.750 96 E HN -0.039 nan 8.360 nan 0.000 0.452 97 V N 0.779 120.708 119.914 0.026 0.000 2.380 97 V HA -0.273 3.847 4.120 0.000 0.000 0.251 97 V C 2.310 178.414 176.094 0.016 0.000 1.063 97 V CA 1.960 64.275 62.300 0.026 0.000 1.055 97 V CB -0.412 31.435 31.823 0.040 0.000 0.657 97 V HN 0.357 nan 8.190 nan 0.000 0.455 98 I N -1.010 119.570 120.570 0.017 0.000 2.439 98 I HA -0.162 4.008 4.170 0.000 0.000 0.251 98 I C 2.670 178.795 176.117 0.013 0.000 1.139 98 I CA 1.177 62.486 61.300 0.015 0.000 1.438 98 I CB -0.408 37.602 38.000 0.016 0.000 1.085 98 I HN 0.168 nan 8.210 nan 0.000 0.427 99 R N 1.136 121.642 120.500 0.010 0.000 2.075 99 R HA -0.167 4.173 4.340 0.000 0.000 0.232 99 R C 2.094 178.398 176.300 0.007 0.000 1.126 99 R CA 1.525 57.630 56.100 0.009 0.000 0.963 99 R CB -0.018 30.284 30.300 0.003 0.000 0.858 99 R HN 0.397 nan 8.270 nan 0.000 0.435 100 E N -0.346 119.854 120.200 -0.000 0.000 2.077 100 E HA -0.205 4.145 4.350 0.000 0.000 0.193 100 E C 2.141 178.738 176.600 -0.006 0.000 0.989 100 E CA 0.891 57.285 56.400 -0.011 0.000 0.800 100 E CB -0.064 29.627 29.700 -0.016 0.000 0.746 100 E HN 0.232 nan 8.360 nan 0.000 0.452 101 R N 0.761 121.263 120.500 0.004 0.000 2.066 101 R HA -0.107 4.233 4.340 0.000 0.000 0.232 101 R C 2.373 178.686 176.300 0.022 0.000 1.131 101 R CA 0.992 57.098 56.100 0.010 0.000 0.955 101 R CB -0.190 30.117 30.300 0.012 0.000 0.851 101 R HN 0.158 nan 8.270 nan 0.000 0.432 102 L N 0.494 121.732 121.223 0.025 0.000 2.131 102 L HA -0.174 4.166 4.340 0.000 0.000 0.210 102 L C 2.560 179.462 176.870 0.054 0.000 1.092 102 L CA 1.440 56.303 54.840 0.037 0.000 0.759 102 L CB -0.473 41.606 42.059 0.032 0.000 0.903 102 L HN 0.392 nan 8.230 nan 0.000 0.435 103 E N 0.572 120.800 120.200 0.047 0.000 2.017 103 E HA -0.242 4.108 4.350 0.000 0.000 0.193 103 E C 2.363 179.024 176.600 0.101 0.000 0.997 103 E CA 1.225 57.667 56.400 0.071 0.000 0.804 103 E CB 0.046 29.759 29.700 0.023 0.000 0.757 103 E HN 0.334 nan 8.360 nan 0.000 0.448 104 R N 0.436 120.961 120.500 0.041 0.000 2.097 104 R HA -0.197 4.143 4.340 0.000 0.000 0.236 104 R C 2.516 178.882 176.300 0.111 0.000 1.135 104 R CA 2.006 58.133 56.100 0.046 0.000 0.934 104 R CB -0.477 29.823 30.300 0.001 0.000 0.846 104 R HN 0.354 nan 8.270 nan 0.000 0.431 105 E N 0.250 120.497 120.200 0.078 0.000 2.086 105 E HA -0.252 4.098 4.350 0.000 0.000 0.200 105 E C 2.055 178.714 176.600 0.099 0.000 1.012 105 E CA 1.500 57.946 56.400 0.076 0.000 0.812 105 E CB -0.178 29.553 29.700 0.052 0.000 0.743 105 E HN 0.417 nan 8.360 nan 0.000 0.453 106 A N 1.197 124.085 122.820 0.113 0.000 1.898 106 A HA -0.179 4.141 4.320 0.000 0.000 0.216 106 A C 1.891 179.565 177.584 0.149 0.000 1.181 106 A CA 0.987 53.090 52.037 0.110 0.000 0.620 106 A CB -0.851 18.211 19.000 0.103 0.000 0.819 106 A HN 0.546 nan 8.150 nan 0.000 0.442 107 W N 1.409 122.710 121.300 0.002 0.000 2.402 107 W HA -0.082 4.578 4.660 0.000 0.000 0.286 107 W C 0.876 177.396 176.519 0.002 0.000 1.221 107 W CA 1.517 58.863 57.345 0.002 0.000 1.257 107 W CB -0.296 29.165 29.460 0.001 0.000 1.120 107 W HN 0.401 nan 8.180 nan 0.000 0.551 108 N N 0.681 119.548 118.700 0.278 0.000 2.515 108 N HA -0.076 4.664 4.740 0.000 0.000 0.185 108 N C 1.382 176.938 175.510 0.076 0.000 1.109 108 N CA 0.806 53.963 53.050 0.178 0.000 0.903 108 N CB -0.080 38.490 38.487 0.139 0.000 0.969 108 N HN 0.321 nan 8.380 nan 0.000 0.450 109 K N 0.919 121.348 120.400 0.049 0.000 2.044 109 K HA 0.074 4.394 4.320 0.000 0.000 0.204 109 K C 0.952 177.532 176.600 -0.032 0.000 1.045 109 K CA 0.506 56.799 56.287 0.011 0.000 0.951 109 K CB 0.243 32.750 32.500 0.012 0.000 0.738 109 K HN 0.034 nan 8.250 nan 0.000 0.443 110 K N 0.000 120.352 120.400 -0.079 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.197 56.287 -0.151 0.000 0.838 110 K CB 0.000 32.336 32.500 -0.273 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543