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 1u9m_1_E DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEVLREQAGG DATA SEQUENCE DATENWEDVG HSTDARELSK TFIIGELHPD DR 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.477 177.584 -0.178 0.000 1.274 3 A CA 0.000 51.962 52.037 -0.125 0.000 0.836 3 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 4 V N 0.367 120.125 119.914 -0.259 0.000 3.077 4 V HA 0.729 4.849 4.120 -0.000 0.000 0.299 4 V C -1.227 174.582 176.094 -0.476 0.000 1.276 4 V CA -0.489 61.578 62.300 -0.387 0.000 0.993 4 V CB 2.041 33.533 31.823 -0.552 0.000 1.076 4 V HN 1.211 nan 8.190 nan 0.000 0.434 5 K N 4.721 124.870 120.400 -0.419 0.000 2.265 5 K HA 0.601 4.921 4.320 -0.000 0.000 0.267 5 K C -1.987 174.398 176.600 -0.358 0.000 0.994 5 K CA -0.478 55.586 56.287 -0.372 0.000 0.860 5 K CB 1.123 33.463 32.500 -0.267 0.000 1.099 5 K HN 0.650 nan 8.250 nan 0.000 0.448 6 Y N 2.818 122.987 120.300 -0.217 0.000 2.387 6 Y HA 0.346 4.896 4.550 -0.000 0.000 0.336 6 Y C -0.781 175.011 175.900 -0.180 0.000 1.067 6 Y CA -0.695 57.331 58.100 -0.124 0.000 1.114 6 Y CB 1.176 39.578 38.460 -0.096 0.000 1.208 6 Y HN 0.439 nan 8.280 nan 0.000 0.458 7 Y N 0.215 120.706 120.300 0.318 0.000 2.446 7 Y HA 0.469 5.019 4.550 0.000 0.000 0.345 7 Y C 0.483 176.534 175.900 0.252 0.000 0.984 7 Y CA -1.155 57.106 58.100 0.267 0.000 1.058 7 Y CB 1.927 40.544 38.460 0.260 0.000 1.220 7 Y HN 0.592 nan 8.280 nan 0.000 0.455 8 T N -0.651 114.110 114.554 0.346 0.000 2.874 8 T HA 0.275 4.625 4.350 -0.000 0.000 0.281 8 T C 1.074 175.899 174.700 0.210 0.000 0.994 8 T CA -0.793 61.428 62.100 0.203 0.000 1.015 8 T CB 0.964 69.874 68.868 0.070 0.000 1.028 8 T HN 0.767 nan 8.240 nan 0.000 0.523 9 L N 0.254 121.562 121.223 0.141 0.000 2.017 9 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 9 L C 3.031 179.965 176.870 0.107 0.000 1.073 9 L CA 2.019 56.934 54.840 0.126 0.000 0.745 9 L CB -0.487 41.623 42.059 0.086 0.000 0.894 9 L HN 0.994 nan 8.230 nan 0.000 0.432 10 E N 0.106 120.352 120.200 0.076 0.000 2.097 10 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 10 E C 1.809 178.446 176.600 0.061 0.000 1.000 10 E CA 1.801 58.231 56.400 0.050 0.000 0.804 10 E CB 0.021 29.739 29.700 0.029 0.000 0.740 10 E HN 0.585 nan 8.360 nan 0.000 0.454 11 E N 0.309 120.583 120.200 0.123 0.000 2.047 11 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 11 E C 2.301 179.007 176.600 0.177 0.000 0.987 11 E CA 1.267 57.762 56.400 0.158 0.000 0.799 11 E CB -0.134 29.751 29.700 0.309 0.000 0.752 11 E HN 0.380 nan 8.360 nan 0.000 0.449 12 I N 1.508 122.231 120.570 0.256 0.000 2.264 12 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 12 I C 2.367 178.566 176.117 0.137 0.000 1.111 12 I CA 1.237 62.710 61.300 0.289 0.000 1.382 12 I CB -0.304 37.871 38.000 0.291 0.000 1.060 12 I HN 0.112 nan 8.210 nan 0.000 0.418 13 Q N 0.745 120.588 119.800 0.072 0.000 2.291 13 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 13 Q C 1.874 177.833 176.000 -0.069 0.000 0.976 13 Q CA 1.067 56.876 55.803 0.011 0.000 0.875 13 Q CB -0.107 28.636 28.738 0.009 0.000 0.927 13 Q HN 0.527 nan 8.270 nan 0.000 0.450 14 K N -0.142 120.166 120.400 -0.153 0.000 2.432 14 K HA -0.008 4.312 4.320 -0.000 0.000 0.196 14 K C 0.278 176.582 176.600 -0.493 0.000 1.038 14 K CA 0.390 56.491 56.287 -0.310 0.000 0.986 14 K CB 0.294 32.565 32.500 -0.382 0.000 0.782 14 K HN 0.268 nan 8.250 nan 0.000 0.485 15 H N 1.608 120.489 119.070 -0.315 0.000 2.588 15 H HA 0.093 4.649 4.556 -0.000 0.000 0.223 15 H C -0.338 174.869 175.328 -0.202 0.000 1.804 15 H CA 0.046 55.837 56.048 -0.429 0.000 1.269 15 H CB -0.645 28.533 29.762 -0.974 0.000 1.670 15 H HN 0.382 nan 8.280 nan 0.000 0.539 16 N N 1.088 119.736 118.700 -0.085 0.000 2.599 16 N HA 0.050 4.790 4.740 -0.000 0.000 0.309 16 N C -0.717 174.772 175.510 -0.035 0.000 1.743 16 N CA -0.626 52.404 53.050 -0.034 0.000 0.918 16 N CB 0.443 38.910 38.487 -0.034 0.000 1.339 16 N HN 0.357 nan 8.380 nan 0.000 0.493 17 N N -1.659 117.023 118.700 -0.030 0.000 3.106 17 N HA 0.114 4.854 4.740 -0.000 0.000 0.253 17 N C 0.395 175.901 175.510 -0.006 0.000 1.506 17 N CA -0.536 52.501 53.050 -0.023 0.000 0.876 17 N CB 0.742 39.205 38.487 -0.039 0.000 1.452 17 N HN -0.058 nan 8.380 nan 0.000 0.542 18 S N -0.717 114.980 115.700 -0.004 0.000 2.440 18 S HA -0.158 4.312 4.470 -0.000 0.000 0.238 18 S C 1.089 175.698 174.600 0.014 0.000 1.010 18 S CA 0.856 59.059 58.200 0.006 0.000 0.972 18 S CB -0.469 62.732 63.200 0.001 0.000 0.774 18 S HN 0.583 nan 8.310 nan 0.000 0.501 19 K N 0.671 121.074 120.400 0.005 0.000 2.103 19 K HA 0.157 4.477 4.320 -0.000 0.000 0.204 19 K C 0.527 177.148 176.600 0.036 0.000 1.052 19 K CA 0.947 57.241 56.287 0.012 0.000 0.945 19 K CB 0.000 32.495 32.500 -0.009 0.000 0.722 19 K HN 0.315 nan 8.250 nan 0.000 0.443 20 S N 0.669 116.387 115.700 0.030 0.000 2.614 20 S HA 0.159 4.629 4.470 -0.000 0.000 0.259 20 S C -1.371 173.261 174.600 0.052 0.000 1.118 20 S CA -0.643 57.599 58.200 0.069 0.000 1.065 20 S CB 1.350 64.598 63.200 0.081 0.000 1.121 20 S HN -0.006 nan 8.310 nan 0.000 0.458 21 T N 5.503 120.142 114.554 0.142 0.000 2.770 21 T HA 0.521 4.871 4.350 -0.000 0.000 0.297 21 T C -1.202 173.706 174.700 0.347 0.000 0.997 21 T CA -0.212 61.980 62.100 0.152 0.000 0.949 21 T CB 0.152 69.067 68.868 0.078 0.000 0.941 21 T HN 0.516 nan 8.240 nan 0.000 0.457 22 W N 4.203 125.488 121.300 -0.025 0.000 2.706 22 W HA 0.774 5.434 4.660 -0.000 0.000 0.346 22 W C -0.750 175.736 176.519 -0.055 0.000 1.071 22 W CA -1.495 55.804 57.345 -0.077 0.000 1.206 22 W CB 1.045 30.415 29.460 -0.151 0.000 1.413 22 W HN 0.496 nan 8.180 nan 0.000 0.542 23 L N 0.165 121.475 121.223 0.145 0.000 2.600 23 L HA 0.739 5.079 4.340 -0.000 0.000 0.257 23 L C -1.239 175.642 176.870 0.019 0.000 1.048 23 L CA -1.565 53.299 54.840 0.041 0.000 0.869 23 L CB 1.158 43.180 42.059 -0.062 0.000 1.482 23 L HN 0.304 nan 8.230 nan 0.000 0.408 24 I N 1.556 122.113 120.570 -0.022 0.000 2.441 24 I HA 0.647 4.817 4.170 -0.000 0.000 0.295 24 I C -0.942 175.072 176.117 -0.172 0.000 0.994 24 I CA -0.585 60.709 61.300 -0.010 0.000 1.144 24 I CB 1.817 39.834 38.000 0.028 0.000 1.314 24 I HN 0.417 nan 8.210 nan 0.000 0.445 25 L N 5.633 126.751 121.223 -0.174 0.000 2.439 25 L HA 0.435 4.775 4.340 -0.000 0.000 0.270 25 L C -0.539 176.246 176.870 -0.142 0.000 0.972 25 L CA -0.856 53.747 54.840 -0.395 0.000 0.836 25 L CB 1.316 42.846 42.059 -0.881 0.000 1.255 25 L HN 0.648 nan 8.230 nan 0.000 0.404 26 H N 4.087 123.043 119.070 -0.191 0.000 2.604 26 H HA -0.231 4.325 4.556 -0.000 0.000 0.321 26 H C -0.009 175.217 175.328 -0.170 0.000 1.132 26 H CA 1.103 56.993 56.048 -0.262 0.000 1.129 26 H CB -1.223 28.510 29.762 -0.047 0.000 1.526 26 H HN 0.805 nan 8.280 nan 0.000 0.415 27 Y N -3.852 116.534 120.300 0.143 0.000 4.916 27 Y HA -0.321 4.229 4.550 0.000 0.000 0.247 27 Y C 0.991 176.965 175.900 0.124 0.000 0.962 27 Y CA 1.392 59.564 58.100 0.121 0.000 1.933 27 Y CB -1.060 37.467 38.460 0.112 0.000 1.451 27 Y HN 0.232 nan 8.280 nan 0.000 0.539 28 K N 0.917 121.459 120.400 0.237 0.000 2.110 28 K HA 0.708 5.028 4.320 -0.000 0.000 0.263 28 K C 0.000 176.681 176.600 0.134 0.000 0.975 28 K CA -0.737 55.630 56.287 0.134 0.000 0.895 28 K CB 2.190 34.715 32.500 0.040 0.000 1.060 28 K HN -0.108 nan 8.250 nan 0.000 0.448 29 V N 3.610 123.500 119.914 -0.041 0.000 2.427 29 V HA 0.306 4.426 4.120 -0.000 0.000 0.286 29 V C -0.963 174.952 176.094 -0.299 0.000 1.034 29 V CA -0.779 61.468 62.300 -0.089 0.000 0.893 29 V CB 0.508 32.206 31.823 -0.209 0.000 0.982 29 V HN 0.498 nan 8.190 nan 0.000 0.452 30 Y N 1.712 121.820 120.300 -0.321 0.000 2.393 30 Y HA 0.500 5.050 4.550 -0.000 0.000 0.341 30 Y C 0.038 175.703 175.900 -0.392 0.000 0.988 30 Y CA -1.538 56.377 58.100 -0.308 0.000 1.078 30 Y CB 1.523 39.836 38.460 -0.244 0.000 1.203 30 Y HN 0.568 nan 8.280 nan 0.000 0.453 31 D N 3.593 123.836 120.400 -0.262 0.000 2.412 31 D HA 0.269 4.909 4.640 -0.000 0.000 0.224 31 D C -0.112 176.160 176.300 -0.048 0.000 1.093 31 D CA -0.043 53.812 54.000 -0.243 0.000 0.850 31 D CB 0.816 41.425 40.800 -0.320 0.000 1.046 31 D HN 0.663 nan 8.370 nan 0.000 0.507 32 L N 2.859 124.049 121.223 -0.055 0.000 2.667 32 L HA 0.067 4.407 4.340 -0.000 0.000 0.232 32 L C 2.038 178.875 176.870 -0.054 0.000 1.138 32 L CA -0.109 54.603 54.840 -0.214 0.000 0.921 32 L CB 0.032 41.975 42.059 -0.194 0.000 1.180 32 L HN 0.299 nan 8.230 nan 0.000 0.487 33 T N 0.404 114.991 114.554 0.056 0.000 2.620 33 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 33 T C 1.676 176.413 174.700 0.063 0.000 1.044 33 T CA 1.700 63.848 62.100 0.080 0.000 1.161 33 T CB -0.140 68.805 68.868 0.128 0.000 0.862 33 T HN 0.339 nan 8.240 nan 0.000 0.438 34 K N -0.329 120.125 120.400 0.090 0.000 2.525 34 K HA 0.163 4.483 4.320 -0.000 0.000 0.192 34 K C 1.354 178.039 176.600 0.141 0.000 1.029 34 K CA 0.220 56.578 56.287 0.118 0.000 1.029 34 K CB -0.013 32.590 32.500 0.172 0.000 0.814 34 K HN 0.406 nan 8.250 nan 0.000 0.503 35 F N 0.321 120.187 119.950 -0.140 0.000 2.712 35 F HA 0.142 4.669 4.527 0.000 0.000 0.297 35 F C 1.404 177.151 175.800 -0.089 0.000 1.114 35 F CA -0.057 57.835 58.000 -0.181 0.000 1.305 35 F CB 0.306 38.935 39.000 -0.618 0.000 1.086 35 F HN -0.170 nan 8.300 nan 0.000 0.599 36 L N 0.607 121.763 121.223 -0.111 0.000 2.010 36 L HA -0.313 4.027 4.340 -0.000 0.000 0.219 36 L C 1.709 178.482 176.870 -0.161 0.000 1.077 36 L CA 2.167 56.933 54.840 -0.125 0.000 0.773 36 L CB -0.870 41.163 42.059 -0.044 0.000 0.892 36 L HN 0.208 nan 8.230 nan 0.000 0.436 37 E N -0.928 119.194 120.200 -0.131 0.000 2.511 37 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 37 E C 1.563 178.069 176.600 -0.156 0.000 1.066 37 E CA 0.229 56.565 56.400 -0.107 0.000 0.871 37 E CB 0.159 29.826 29.700 -0.055 0.000 0.863 37 E HN 0.476 nan 8.360 nan 0.000 0.520 38 E N 0.344 120.363 120.200 -0.301 0.000 2.511 38 E HA -0.032 4.318 4.350 -0.000 0.000 0.209 38 E C 0.085 176.391 176.600 -0.489 0.000 0.986 38 E CA -0.151 56.058 56.400 -0.317 0.000 0.974 38 E CB 0.432 29.996 29.700 -0.227 0.000 1.030 38 E HN 0.217 nan 8.360 nan 0.000 0.490 39 H N 1.523 120.111 119.070 -0.802 0.000 3.026 39 H HA 0.041 4.597 4.556 -0.000 0.000 0.289 39 H C -1.816 173.407 175.328 -0.175 0.000 1.022 39 H CA -1.427 54.257 56.048 -0.606 0.000 1.477 39 H CB 1.329 30.831 29.762 -0.434 0.000 1.510 39 H HN 0.064 nan 8.280 nan 0.000 0.535 40 P HA -0.124 nan 4.420 nan 0.000 0.217 40 P C 1.220 178.277 177.300 -0.406 0.000 1.148 40 P CA 1.606 64.531 63.100 -0.292 0.000 0.834 40 P CB 0.059 31.674 31.700 -0.142 0.000 0.783 41 G N -1.817 106.457 108.800 -0.876 0.000 3.181 41 G HA2 0.404 4.364 3.960 -0.000 0.000 0.219 41 G HA3 0.404 4.364 3.960 -0.000 0.000 0.219 41 G C 0.528 175.346 174.900 -0.137 0.000 1.182 41 G CA 0.272 45.097 45.100 -0.459 0.000 0.791 41 G HN 0.563 nan 8.290 nan 0.000 0.537 42 G N -0.365 108.367 108.800 -0.114 0.000 2.712 42 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 42 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 42 G C 0.250 175.273 174.900 0.205 0.000 1.321 42 G CA 0.160 45.291 45.100 0.053 0.000 0.813 42 G HN 0.258 nan 8.290 nan 0.000 0.599 43 E N -0.345 119.905 120.200 0.083 0.000 2.170 43 E HA -0.029 4.320 4.350 -0.000 0.000 0.191 43 E C 2.100 178.728 176.600 0.046 0.000 0.981 43 E CA 0.993 57.424 56.400 0.052 0.000 0.830 43 E CB -0.029 29.675 29.700 0.006 0.000 0.775 43 E HN 0.519 nan 8.360 nan 0.000 0.470 44 E N 0.416 120.643 120.200 0.045 0.000 2.118 44 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 44 E C 2.336 178.961 176.600 0.042 0.000 0.992 44 E CA 1.542 57.963 56.400 0.034 0.000 0.804 44 E CB -0.314 29.402 29.700 0.027 0.000 0.741 44 E HN 0.398 nan 8.360 nan 0.000 0.458 45 V N -0.987 118.971 119.914 0.073 0.000 2.515 45 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 45 V C 2.404 178.522 176.094 0.040 0.000 1.058 45 V CA 1.160 63.505 62.300 0.075 0.000 1.064 45 V CB -0.841 31.064 31.823 0.135 0.000 0.675 45 V HN 0.083 nan 8.190 nan 0.000 0.461 46 L N -0.416 120.816 121.223 0.016 0.000 2.072 46 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 46 L C 3.090 179.951 176.870 -0.015 0.000 1.079 46 L CA 1.632 56.450 54.840 -0.037 0.000 0.752 46 L CB -0.547 41.459 42.059 -0.087 0.000 0.906 46 L HN 0.215 nan 8.230 nan 0.000 0.436 47 R N 0.256 120.755 120.500 -0.001 0.000 2.075 47 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 47 R C 2.109 178.411 176.300 0.003 0.000 1.126 47 R CA 1.252 57.353 56.100 0.001 0.000 0.963 47 R CB -0.251 30.051 30.300 0.003 0.000 0.858 47 R HN 0.425 nan 8.270 nan 0.000 0.435 48 E N 0.293 120.497 120.200 0.007 0.000 2.209 48 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 48 E C 1.683 178.287 176.600 0.006 0.000 0.993 48 E CA 0.849 57.254 56.400 0.008 0.000 0.819 48 E CB 0.129 29.838 29.700 0.015 0.000 0.745 48 E HN 0.283 nan 8.360 nan 0.000 0.477 49 Q N -0.634 119.167 119.800 0.002 0.000 2.282 49 Q HA 0.205 4.545 4.340 -0.000 0.000 0.206 49 Q C 0.152 176.151 176.000 -0.002 0.000 0.878 49 Q CA 0.007 55.808 55.803 -0.003 0.000 0.944 49 Q CB 0.793 29.523 28.738 -0.013 0.000 1.100 49 Q HN 0.091 nan 8.270 nan 0.000 0.509 50 A N 0.328 123.150 122.820 0.004 0.000 2.540 50 A HA 0.373 4.693 4.320 -0.000 0.000 0.239 50 A C 1.231 178.832 177.584 0.029 0.000 1.061 50 A CA 1.081 53.130 52.037 0.021 0.000 0.758 50 A CB -0.283 18.727 19.000 0.017 0.000 0.991 50 A HN 0.512 nan 8.150 nan 0.000 0.502 51 G N 1.012 109.849 108.800 0.061 0.000 2.143 51 G HA2 0.194 4.154 3.960 -0.000 0.000 0.249 51 G HA3 0.194 4.154 3.960 -0.000 0.000 0.249 51 G C 0.813 175.749 174.900 0.059 0.000 0.981 51 G CA 0.632 45.770 45.100 0.063 0.000 0.665 51 G HN 2.331 nan 8.290 nan 0.000 0.528 52 G N -1.391 107.437 108.800 0.048 0.000 2.749 52 G HA2 0.536 4.496 3.960 -0.000 0.000 0.300 52 G HA3 0.536 4.496 3.960 -0.000 0.000 0.300 52 G C -1.762 173.146 174.900 0.013 0.000 1.352 52 G CA 0.167 45.288 45.100 0.035 0.000 0.789 52 G HN 0.245 nan 8.290 nan 0.000 0.509 53 D N 0.273 120.674 120.400 0.001 0.000 2.317 53 D HA 0.477 5.117 4.640 -0.000 0.000 0.252 53 D C 0.702 176.967 176.300 -0.059 0.000 1.174 53 D CA 0.172 54.149 54.000 -0.038 0.000 0.866 53 D CB 1.540 42.319 40.800 -0.033 0.000 1.127 53 D HN 0.469 nan 8.370 nan 0.000 0.467 54 A N 3.133 125.891 122.820 -0.103 0.000 2.538 54 A HA 0.112 4.431 4.320 -0.000 0.000 0.269 54 A C 1.768 179.303 177.584 -0.081 0.000 1.231 54 A CA -0.179 51.809 52.037 -0.083 0.000 0.948 54 A CB 0.129 19.072 19.000 -0.096 0.000 1.110 54 A HN 0.575 nan 8.150 nan 0.000 0.529 55 T N 1.105 115.561 114.554 -0.162 0.000 2.624 55 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 55 T C 1.776 176.459 174.700 -0.027 0.000 1.041 55 T CA 1.980 63.955 62.100 -0.209 0.000 1.159 55 T CB -0.214 68.422 68.868 -0.387 0.000 0.863 55 T HN 0.598 nan 8.240 nan 0.000 0.434 56 E N 1.650 121.834 120.200 -0.026 0.000 2.049 56 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 56 E C 2.114 178.745 176.600 0.052 0.000 1.007 56 E CA 1.539 57.949 56.400 0.015 0.000 0.809 56 E CB -0.741 28.963 29.700 0.007 0.000 0.749 56 E HN 0.582 nan 8.360 nan 0.000 0.450 57 N N 0.882 119.622 118.700 0.066 0.000 2.188 57 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 57 N C 1.518 177.132 175.510 0.173 0.000 1.018 57 N CA 1.143 54.249 53.050 0.094 0.000 0.858 57 N CB -0.491 38.046 38.487 0.083 0.000 0.989 57 N HN 0.401 nan 8.380 nan 0.000 0.426 58 W N 2.075 123.365 121.300 -0.017 0.000 2.358 58 W HA -0.104 4.556 4.660 -0.000 0.000 0.303 58 W C 0.521 177.112 176.519 0.121 0.000 1.208 58 W CA 1.091 58.441 57.345 0.008 0.000 1.274 58 W CB 0.036 29.387 29.460 -0.181 0.000 1.138 58 W HN 0.053 nan 8.180 nan 0.000 0.515 59 E N 0.562 120.749 120.200 -0.021 0.000 2.435 59 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 59 E C 1.469 178.027 176.600 -0.070 0.000 1.029 59 E CA 0.767 57.091 56.400 -0.126 0.000 0.865 59 E CB -0.299 29.414 29.700 0.021 0.000 0.833 59 E HN 0.369 nan 8.360 nan 0.000 0.510 60 D N 0.354 120.741 120.400 -0.022 0.000 2.162 60 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 60 D C 1.958 178.225 176.300 -0.056 0.000 0.967 60 D CA 1.013 54.999 54.000 -0.023 0.000 0.840 60 D CB 0.180 40.982 40.800 0.003 0.000 0.972 60 D HN 0.178 nan 8.370 nan 0.000 0.482 61 V N -2.393 117.474 119.914 -0.078 0.000 3.623 61 V HA 0.388 4.508 4.120 -0.000 0.000 0.271 61 V C 1.125 177.083 176.094 -0.227 0.000 1.248 61 V CA 0.498 62.711 62.300 -0.144 0.000 1.156 61 V CB -0.508 31.220 31.823 -0.158 0.000 0.870 61 V HN 0.184 nan 8.190 nan 0.000 0.453 62 G N 0.704 109.375 108.800 -0.215 0.000 2.368 62 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.290 62 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.290 62 G C -0.276 174.464 174.900 -0.266 0.000 1.098 62 G CA 0.359 45.335 45.100 -0.206 0.000 1.073 62 G HN 0.837 nan 8.290 nan 0.000 0.511 63 H N 0.728 119.602 119.070 -0.327 0.000 2.848 63 H HA 0.437 4.993 4.556 -0.000 0.000 0.341 63 H C 1.529 176.746 175.328 -0.186 0.000 1.060 63 H CA 0.960 56.827 56.048 -0.301 0.000 1.444 63 H CB 0.833 30.212 29.762 -0.638 0.000 1.446 63 H HN 0.622 nan 8.280 nan 0.000 0.583 64 S N 1.444 117.159 115.700 0.025 0.000 2.617 64 S HA -0.005 4.465 4.470 -0.000 0.000 0.259 64 S C 1.313 175.952 174.600 0.065 0.000 1.301 64 S CA -0.234 57.984 58.200 0.030 0.000 0.984 64 S CB 0.914 64.138 63.200 0.040 0.000 0.954 64 S HN 0.700 nan 8.310 nan 0.000 0.572 65 T N 0.941 115.528 114.554 0.054 0.000 2.867 65 T HA -0.078 4.271 4.350 -0.000 0.000 0.268 65 T C 1.094 175.848 174.700 0.090 0.000 1.057 65 T CA 1.574 63.714 62.100 0.068 0.000 1.136 65 T CB -0.597 68.298 68.868 0.046 0.000 0.874 65 T HN 0.613 nan 8.240 nan 0.000 0.466 66 D N 1.387 121.840 120.400 0.088 0.000 2.097 66 D HA -0.012 4.628 4.640 -0.000 0.000 0.195 66 D C 2.391 178.778 176.300 0.144 0.000 0.989 66 D CA 1.303 55.363 54.000 0.099 0.000 0.827 66 D CB -0.521 40.334 40.800 0.092 0.000 0.966 66 D HN 0.381 nan 8.370 nan 0.000 0.456 67 A N 1.111 124.046 122.820 0.190 0.000 1.883 67 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 67 A C 2.168 179.942 177.584 0.317 0.000 1.186 67 A CA 1.535 53.743 52.037 0.285 0.000 0.624 67 A CB -0.480 18.749 19.000 0.381 0.000 0.822 67 A HN 0.161 nan 8.150 nan 0.000 0.444 68 R N -0.341 120.343 120.500 0.307 0.000 2.081 68 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 68 R C 2.094 178.519 176.300 0.208 0.000 1.131 68 R CA 1.518 57.835 56.100 0.362 0.000 0.960 68 R CB -0.408 30.068 30.300 0.293 0.000 0.856 68 R HN 0.659 nan 8.270 nan 0.000 0.436 69 E N 0.700 120.979 120.200 0.132 0.000 2.150 69 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 69 E C 1.965 178.575 176.600 0.017 0.000 0.985 69 E CA 0.789 57.226 56.400 0.062 0.000 0.814 69 E CB -0.081 29.645 29.700 0.042 0.000 0.752 69 E HN 0.119 nan 8.360 nan 0.000 0.466 70 L N 1.237 122.489 121.223 0.047 0.000 2.141 70 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 70 L C 2.347 179.163 176.870 -0.091 0.000 1.094 70 L CA 1.968 56.797 54.840 -0.019 0.000 0.763 70 L CB -0.516 41.597 42.059 0.090 0.000 0.908 70 L HN 0.030 nan 8.230 nan 0.000 0.437 71 S N -1.400 114.335 115.700 0.058 0.000 2.423 71 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 71 S C 1.885 176.553 174.600 0.114 0.000 1.014 71 S CA 0.588 58.877 58.200 0.148 0.000 0.965 71 S CB -0.543 62.651 63.200 -0.010 0.000 0.785 71 S HN 0.399 nan 8.310 nan 0.000 0.495 72 K N 1.792 122.181 120.400 -0.019 0.000 2.280 72 K HA -0.046 4.273 4.320 -0.000 0.000 0.202 72 K C 2.348 178.785 176.600 -0.271 0.000 1.047 72 K CA 1.614 57.830 56.287 -0.119 0.000 0.942 72 K CB -1.495 30.956 32.500 -0.082 0.000 0.739 72 K HN 0.814 nan 8.250 nan 0.000 0.457 73 T N -2.030 112.259 114.554 -0.442 0.000 3.072 73 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 73 T C 1.321 175.614 174.700 -0.679 0.000 1.127 73 T CA 0.417 62.159 62.100 -0.597 0.000 1.107 73 T CB -0.250 68.152 68.868 -0.776 0.000 0.910 73 T HN -0.002 nan 8.240 nan 0.000 0.513 74 F N 0.790 120.632 119.950 -0.180 0.000 2.695 74 F HA 0.519 5.046 4.527 -0.000 0.000 0.303 74 F C 0.777 176.359 175.800 -0.362 0.000 1.091 74 F CA -1.783 56.099 58.000 -0.196 0.000 1.300 74 F CB -0.188 38.746 39.000 -0.110 0.000 1.071 74 F HN 0.132 nan 8.300 nan 0.000 0.578 75 I N 2.799 123.119 120.570 -0.417 0.000 2.598 75 I HA -0.007 4.163 4.170 -0.000 0.000 0.284 75 I C 1.305 177.194 176.117 -0.381 0.000 1.140 75 I CA 0.320 61.249 61.300 -0.618 0.000 1.420 75 I CB 0.739 38.359 38.000 -0.633 0.000 1.387 75 I HN 0.178 nan 8.210 nan 0.000 0.553 76 I N 2.136 122.473 120.570 -0.389 0.000 4.327 76 I HA 0.603 4.773 4.170 -0.000 0.000 0.331 76 I C 0.653 176.718 176.117 -0.086 0.000 1.348 76 I CA -0.147 60.990 61.300 -0.272 0.000 1.152 76 I CB 0.557 38.296 38.000 -0.435 0.000 1.151 76 I HN 0.653 nan 8.210 nan 0.000 0.410 77 G N 0.824 109.568 108.800 -0.092 0.000 2.336 77 G HA2 0.333 4.293 3.960 -0.000 0.000 0.286 77 G HA3 0.333 4.293 3.960 -0.000 0.000 0.286 77 G C -1.953 172.988 174.900 0.068 0.000 1.269 77 G CA -0.609 44.530 45.100 0.065 0.000 0.873 77 G HN 0.166 nan 8.290 nan 0.000 0.494 78 E N -1.102 119.218 120.200 0.201 0.000 2.336 78 E HA 0.534 4.884 4.350 -0.000 0.000 0.267 78 E C -1.129 175.706 176.600 0.392 0.000 0.906 78 E CA -0.958 55.606 56.400 0.273 0.000 0.781 78 E CB 2.925 32.809 29.700 0.308 0.000 1.261 78 E HN 0.424 nan 8.360 nan 0.000 0.436 79 L N 2.732 124.137 121.223 0.304 0.000 2.410 79 L HA 0.067 4.407 4.340 -0.000 0.000 0.273 79 L C 0.092 177.013 176.870 0.086 0.000 1.152 79 L CA 0.095 55.087 54.840 0.254 0.000 0.855 79 L CB 0.227 42.440 42.059 0.256 0.000 1.129 79 L HN 0.523 nan 8.230 nan 0.000 0.463 80 H N 6.957 126.003 119.070 -0.041 0.000 3.094 80 H HA 0.019 4.574 4.556 -0.000 0.000 0.320 80 H C -1.803 173.299 175.328 -0.375 0.000 1.000 80 H CA -0.919 54.906 56.048 -0.371 0.000 1.413 80 H CB 1.065 30.739 29.762 -0.146 0.000 1.405 80 H HN 0.539 nan 8.280 nan 0.000 0.586 81 P HA -0.137 nan 4.420 nan 0.000 0.220 81 P C 0.744 178.012 177.300 -0.054 0.000 1.144 81 P CA 1.189 64.088 63.100 -0.335 0.000 0.800 81 P CB 0.353 31.794 31.700 -0.432 0.000 0.772 82 D N -1.182 119.343 120.400 0.209 0.000 2.277 82 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 82 D C 0.742 177.069 176.300 0.044 0.000 0.962 82 D CA 1.044 55.107 54.000 0.106 0.000 0.865 82 D CB -0.338 40.487 40.800 0.042 0.000 0.939 82 D HN 0.218 nan 8.370 nan 0.000 0.510 83 D N 0.280 120.718 120.400 0.063 0.000 2.463 83 D HA 0.110 4.750 4.640 -0.000 0.000 0.224 83 D C 0.637 176.984 176.300 0.080 0.000 1.174 83 D CA -0.078 53.958 54.000 0.060 0.000 0.829 83 D CB 0.953 41.800 40.800 0.078 0.000 0.993 83 D HN 0.156 nan 8.370 nan 0.000 0.497 84 R N 0.000 120.528 120.500 0.046 0.000 2.786 84 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 84 R CA 0.000 56.142 56.100 0.069 0.000 0.921 84 R CB 0.000 30.221 30.300 -0.131 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535