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 1qwh_1_A DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAXXDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE XEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVT 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.320 177.300 0.034 0.000 1.155 11 P CA 0.000 63.159 63.100 0.099 0.000 0.800 11 P CB 0.000 31.872 31.700 0.287 0.000 0.726 12 L N 2.950 124.067 121.223 -0.176 0.000 2.376 12 L HA 0.752 5.091 4.340 -0.002 0.000 0.275 12 L C -0.553 176.222 176.870 -0.158 0.000 0.987 12 L CA -0.792 53.921 54.840 -0.212 0.000 0.828 12 L CB 1.653 43.389 42.059 -0.538 0.000 1.249 12 L HN 0.197 nan 8.230 nan 0.000 0.409 13 M N 4.721 124.241 119.600 -0.134 0.000 2.457 13 M HA 0.832 5.311 4.480 -0.002 0.000 0.300 13 M C -1.799 174.389 176.300 -0.186 0.000 1.141 13 M CA -0.720 54.441 55.300 -0.231 0.000 0.901 13 M CB 2.213 34.627 32.600 -0.309 0.000 1.687 13 M HN 0.198 nan 8.290 nan 0.000 0.449 14 V N 2.502 122.290 119.914 -0.210 0.000 2.495 14 V HA 0.610 4.729 4.120 -0.002 0.000 0.298 14 V C -0.713 175.285 176.094 -0.160 0.000 1.031 14 V CA -0.543 61.668 62.300 -0.148 0.000 0.871 14 V CB 1.864 33.618 31.823 -0.115 0.000 0.988 14 V HN 0.924 nan 8.190 nan 0.000 0.432 15 K N 3.650 123.976 120.400 -0.124 0.000 2.345 15 K HA 0.818 5.137 4.320 -0.002 0.000 0.255 15 K C -1.845 174.695 176.600 -0.099 0.000 0.934 15 K CA -0.479 55.744 56.287 -0.106 0.000 0.801 15 K CB 2.178 34.628 32.500 -0.084 0.000 1.137 15 K HN 0.478 nan 8.250 nan 0.000 0.424 16 V N 5.472 125.316 119.914 -0.115 0.000 2.588 16 V HA 0.486 4.604 4.120 -0.002 0.000 0.304 16 V C -0.624 175.383 176.094 -0.144 0.000 1.042 16 V CA -0.892 61.318 62.300 -0.150 0.000 0.877 16 V CB 1.560 33.247 31.823 -0.227 0.000 0.996 16 V HN 0.717 nan 8.190 nan 0.000 0.425 17 L N 2.976 124.131 121.223 -0.114 0.000 2.341 17 L HA 0.650 4.989 4.340 -0.002 0.000 0.267 17 L C -0.780 176.050 176.870 -0.066 0.000 1.009 17 L CA -0.590 54.206 54.840 -0.073 0.000 0.819 17 L CB 2.302 44.351 42.059 -0.016 0.000 1.323 17 L HN 0.582 nan 8.230 nan 0.000 0.425 18 D N 1.239 121.627 120.400 -0.020 0.000 2.373 18 D HA 0.341 4.979 4.640 -0.002 0.000 0.227 18 D C 0.401 176.800 176.300 0.164 0.000 1.091 18 D CA -0.320 53.730 54.000 0.085 0.000 0.840 18 D CB 2.228 43.093 40.800 0.109 0.000 1.060 18 D HN 0.613 nan 8.370 nan 0.000 0.502 19 A N 3.400 126.357 122.820 0.228 0.000 2.167 19 A HA 0.016 4.335 4.320 -0.002 0.000 0.214 19 A C 1.939 179.638 177.584 0.191 0.000 1.151 19 A CA 0.442 52.589 52.037 0.184 0.000 0.735 19 A CB 0.103 19.207 19.000 0.174 0.000 0.802 19 A HN 0.490 nan 8.150 nan 0.000 0.467 20 V N -0.365 119.713 119.914 0.273 0.000 2.407 20 V HA -0.128 3.990 4.120 -0.002 0.000 0.245 20 V C 2.409 178.606 176.094 0.171 0.000 1.041 20 V CA 1.955 64.391 62.300 0.227 0.000 1.040 20 V CB -0.556 31.458 31.823 0.318 0.000 0.671 20 V HN 0.546 nan 8.190 nan 0.000 0.455 21 R N -0.151 120.455 120.500 0.177 0.000 2.265 21 R HA 0.306 4.644 4.340 -0.002 0.000 0.194 21 R C 1.375 177.730 176.300 0.092 0.000 0.931 21 R CA 0.621 56.795 56.100 0.123 0.000 1.032 21 R CB 0.320 30.694 30.300 0.123 0.000 0.980 21 R HN 0.514 nan 8.270 nan 0.000 0.497 22 G N 2.056 110.912 108.800 0.093 0.000 2.298 22 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.287 22 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.287 22 G C -0.189 174.742 174.900 0.053 0.000 1.075 22 G CA 0.530 45.670 45.100 0.066 0.000 0.960 22 G HN 0.433 nan 8.290 nan 0.000 0.502 23 S N -1.507 114.226 115.700 0.054 0.000 2.618 23 S HA 0.880 5.348 4.470 -0.002 0.000 0.277 23 S C -2.991 171.620 174.600 0.019 0.000 1.138 23 S CA -1.624 56.599 58.200 0.039 0.000 0.844 23 S CB 2.990 66.222 63.200 0.052 0.000 1.127 23 S HN 0.089 nan 8.310 nan 0.000 0.474 24 P HA 0.278 nan 4.420 nan 0.000 0.265 24 P C -0.927 176.349 177.300 -0.041 0.000 1.187 24 P CA 0.057 63.143 63.100 -0.024 0.000 0.766 24 P CB 0.168 31.860 31.700 -0.012 0.000 0.820 25 A N 4.372 127.109 122.820 -0.139 0.000 2.316 25 A HA 0.424 4.743 4.320 -0.002 0.000 0.311 25 A C 0.115 177.606 177.584 -0.155 0.000 1.339 25 A CA -0.518 51.354 52.037 -0.274 0.000 0.960 25 A CB -0.623 17.905 19.000 -0.788 0.000 1.152 25 A HN 0.458 nan 8.150 nan 0.000 0.547 26 I N 2.053 122.640 120.570 0.030 0.000 2.440 26 I HA 0.203 4.371 4.170 -0.002 0.000 0.294 26 I C 1.206 177.361 176.117 0.064 0.000 0.995 26 I CA -0.359 60.960 61.300 0.030 0.000 1.306 26 I CB 1.080 39.106 38.000 0.043 0.000 1.407 26 I HN 0.949 nan 8.210 nan 0.000 0.501 27 N N 2.698 121.408 118.700 0.018 0.000 2.747 27 N HA -0.151 4.588 4.740 -0.002 0.000 0.249 27 N C -0.882 174.647 175.510 0.031 0.000 1.107 27 N CA -0.194 52.869 53.050 0.022 0.000 0.707 27 N CB -0.201 38.306 38.487 0.033 0.000 1.054 27 N HN 0.287 nan 8.380 nan 0.000 0.555 28 V N 1.438 121.341 119.914 -0.018 0.000 2.461 28 V HA 0.518 4.636 4.120 -0.002 0.000 0.275 28 V C 1.015 177.084 176.094 -0.042 0.000 1.047 28 V CA -0.008 62.265 62.300 -0.045 0.000 0.955 28 V CB 1.197 32.907 31.823 -0.188 0.000 0.988 28 V HN 0.357 nan 8.190 nan 0.000 0.471 29 A N 5.455 128.272 122.820 -0.004 0.000 2.425 29 A HA 0.637 4.956 4.320 -0.002 0.000 0.249 29 A C -0.368 177.214 177.584 -0.004 0.000 1.084 29 A CA -0.194 51.840 52.037 -0.006 0.000 0.781 29 A CB 0.520 19.567 19.000 0.078 0.000 1.019 29 A HN 0.728 nan 8.150 nan 0.000 0.490 30 V N 4.240 124.099 119.914 -0.092 0.000 2.623 30 V HA 0.381 4.499 4.120 -0.002 0.000 0.304 30 V C -0.682 175.289 176.094 -0.206 0.000 1.054 30 V CA -0.565 61.691 62.300 -0.073 0.000 0.882 30 V CB 1.693 33.458 31.823 -0.097 0.000 1.002 30 V HN 0.978 nan 8.190 nan 0.000 0.424 31 H N 2.837 121.850 119.070 -0.095 0.000 2.529 31 H HA 0.659 5.214 4.556 -0.003 0.000 0.348 31 H C -1.179 173.977 175.328 -0.288 0.000 1.079 31 H CA -0.524 55.391 56.048 -0.223 0.000 1.198 31 H CB 2.641 32.291 29.762 -0.186 0.000 1.521 31 H HN 0.412 nan 8.280 nan 0.000 0.514 32 V N 4.561 124.287 119.914 -0.313 0.000 2.513 32 V HA 0.357 4.476 4.120 -0.002 0.000 0.299 32 V C -0.567 175.316 176.094 -0.352 0.000 1.035 32 V CA -0.617 61.600 62.300 -0.139 0.000 0.889 32 V CB 1.138 33.022 31.823 0.101 0.000 0.988 32 V HN 0.478 nan 8.190 nan 0.000 0.440 33 F N 2.569 122.618 119.950 0.165 0.000 2.593 33 F HA 0.747 5.272 4.527 -0.004 0.000 0.320 33 F C 0.147 176.077 175.800 0.217 0.000 1.060 33 F CA -0.845 57.289 58.000 0.223 0.000 0.940 33 F CB 1.942 41.023 39.000 0.134 0.000 1.268 33 F HN 0.310 nan 8.300 nan 0.000 0.475 34 R N 1.667 122.382 120.500 0.358 0.000 2.561 34 R HA 0.383 4.721 4.340 -0.002 0.000 0.297 34 R C -1.090 175.198 176.300 -0.020 0.000 0.969 34 R CA -0.915 55.108 56.100 -0.128 0.000 0.879 34 R CB 1.655 31.674 30.300 -0.469 0.000 1.178 34 R HN 0.719 nan 8.270 nan 0.000 0.445 35 K N 2.618 122.839 120.400 -0.298 0.000 2.379 35 K HA 0.238 4.556 4.320 -0.002 0.000 0.284 35 K C -0.435 175.947 176.600 -0.364 0.000 1.044 35 K CA 0.004 55.928 56.287 -0.605 0.000 0.974 35 K CB 1.010 32.993 32.500 -0.862 0.000 0.962 35 K HN 0.656 nan 8.250 nan 0.000 0.474 40 T N -0.811 113.574 114.554 -0.282 0.000 2.882 40 T HA 0.372 4.720 4.350 -0.002 0.000 0.287 40 T C -0.562 173.944 174.700 -0.324 0.000 1.014 40 T CA -0.161 61.795 62.100 -0.240 0.000 1.049 40 T CB 0.563 69.378 68.868 -0.087 0.000 1.001 40 T HN 0.104 nan 8.240 nan 0.000 0.525 41 W N 3.323 124.590 121.300 -0.055 0.000 2.416 41 W HA 0.345 5.006 4.660 0.001 0.000 0.318 41 W C 0.588 177.171 176.519 0.107 0.000 1.150 41 W CA -0.736 56.592 57.345 -0.028 0.000 1.392 41 W CB 0.277 29.618 29.460 -0.199 0.000 1.311 41 W HN 0.611 nan 8.180 nan 0.000 0.436 42 E N 4.725 125.150 120.200 0.375 0.000 2.259 42 E HA 0.179 4.528 4.350 -0.002 0.000 0.281 42 E C -2.114 174.767 176.600 0.468 0.000 1.027 42 E CA -2.006 54.595 56.400 0.335 0.000 0.838 42 E CB 0.793 30.611 29.700 0.197 0.000 1.066 42 E HN -0.044 nan 8.360 nan 0.000 0.401 43 P HA -0.095 nan 4.420 nan 0.000 0.264 43 P C -0.779 176.609 177.300 0.146 0.000 1.193 43 P CA 0.517 63.712 63.100 0.158 0.000 0.763 43 P CB 0.305 32.074 31.700 0.115 0.000 0.810 44 F N 3.515 123.404 119.950 -0.102 0.000 2.577 44 F HA 0.587 5.111 4.527 -0.004 0.000 0.276 44 F C 0.202 175.967 175.800 -0.057 0.000 1.032 44 F CA 0.566 58.565 58.000 -0.002 0.000 1.297 44 F CB 0.428 39.500 39.000 0.120 0.000 1.061 44 F HN 0.377 nan 8.300 nan 0.000 0.680 45 A N -0.371 122.385 122.820 -0.106 0.000 2.586 45 A HA 0.642 4.961 4.320 -0.002 0.000 0.291 45 A C -1.131 176.326 177.584 -0.212 0.000 1.062 45 A CA 0.055 51.972 52.037 -0.199 0.000 0.666 45 A CB 0.538 19.425 19.000 -0.189 0.000 1.281 45 A HN 0.528 nan 8.150 nan 0.000 0.421 46 S N -0.773 114.786 115.700 -0.235 0.000 2.625 46 S HA 0.986 5.455 4.470 -0.002 0.000 0.271 46 S C -0.188 174.256 174.600 -0.259 0.000 1.161 46 S CA 0.095 58.096 58.200 -0.331 0.000 0.820 46 S CB 1.217 64.086 63.200 -0.553 0.000 1.137 46 S HN 2.724 nan 8.310 nan 0.000 0.470 47 G N 0.247 108.884 108.800 -0.272 0.000 2.340 47 G HA2 0.614 4.573 3.960 -0.002 0.000 0.299 47 G HA3 0.614 4.573 3.960 -0.002 0.000 0.299 47 G C -2.282 172.525 174.900 -0.154 0.000 1.291 47 G CA -0.670 44.324 45.100 -0.177 0.000 0.841 47 G HN 1.072 nan 8.290 nan 0.000 0.500 48 K N -1.174 119.165 120.400 -0.101 0.000 2.477 48 K HA 0.749 5.068 4.320 -0.002 0.000 0.255 48 K C -0.108 176.455 176.600 -0.061 0.000 0.952 48 K CA -0.691 55.550 56.287 -0.076 0.000 0.826 48 K CB 1.887 34.356 32.500 -0.052 0.000 1.331 48 K HN 0.780 nan 8.250 nan 0.000 0.437 49 T N -0.625 113.891 114.554 -0.063 0.000 2.918 49 T HA 0.175 4.523 4.350 -0.002 0.000 0.302 49 T C 0.662 175.344 174.700 -0.030 0.000 1.045 49 T CA -0.443 61.623 62.100 -0.057 0.000 1.114 49 T CB 0.797 69.614 68.868 -0.085 0.000 0.965 49 T HN 0.728 nan 8.240 nan 0.000 0.540 50 S N 1.644 117.337 115.700 -0.012 0.000 2.646 50 S HA 0.255 4.723 4.470 -0.002 0.000 0.273 50 S C 1.156 175.755 174.600 -0.001 0.000 1.168 50 S CA -0.886 57.314 58.200 -0.000 0.000 1.013 50 S CB 0.385 63.596 63.200 0.018 0.000 1.098 50 S HN 0.733 nan 8.310 nan 0.000 0.544 51 E N 0.910 121.111 120.200 0.002 0.000 2.265 51 E HA -0.090 4.259 4.350 -0.002 0.000 0.196 51 E C 2.001 178.604 176.600 0.004 0.000 0.996 51 E CA 1.340 57.742 56.400 0.004 0.000 0.832 51 E CB -0.506 29.196 29.700 0.003 0.000 0.756 51 E HN 0.759 nan 8.360 nan 0.000 0.491 52 S N -0.874 114.830 115.700 0.008 0.000 2.593 52 S HA 0.205 4.674 4.470 -0.002 0.000 0.217 52 S C 1.581 176.180 174.600 -0.001 0.000 0.966 52 S CA 0.541 58.747 58.200 0.011 0.000 0.914 52 S CB 0.287 63.504 63.200 0.029 0.000 0.776 52 S HN 0.288 nan 8.310 nan 0.000 0.523 53 G N 0.554 109.344 108.800 -0.017 0.000 2.159 53 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.256 53 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.256 53 G C -0.277 174.589 174.900 -0.057 0.000 0.977 53 G CA 0.278 45.347 45.100 -0.051 0.000 0.652 53 G HN 0.625 nan 8.290 nan 0.000 0.531 54 E N -0.913 119.274 120.200 -0.022 0.000 2.221 54 E HA 0.722 5.070 4.350 -0.002 0.000 0.268 54 E C -0.898 175.678 176.600 -0.041 0.000 0.933 54 E CA -1.078 55.294 56.400 -0.046 0.000 0.809 54 E CB 2.305 32.028 29.700 0.038 0.000 1.190 54 E HN 0.238 nan 8.360 nan 0.000 0.406 55 L N 2.231 123.361 121.223 -0.155 0.000 2.404 55 L HA 0.390 4.729 4.340 -0.002 0.000 0.272 55 L C -1.641 175.085 176.870 -0.240 0.000 0.980 55 L CA -0.224 54.546 54.840 -0.117 0.000 0.836 55 L CB 0.950 42.940 42.059 -0.115 0.000 1.238 55 L HN 0.554 nan 8.230 nan 0.000 0.408 56 H N 2.679 121.711 119.070 -0.063 0.000 2.710 56 H HA 0.751 5.305 4.556 -0.002 0.000 0.361 56 H C 0.789 176.075 175.328 -0.069 0.000 1.175 56 H CA -0.070 55.942 56.048 -0.061 0.000 1.206 56 H CB 1.950 31.683 29.762 -0.048 0.000 1.750 56 H HN 0.786 nan 8.280 nan 0.000 0.553 57 G N 0.432 109.272 108.800 0.066 0.000 2.160 57 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.251 57 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.251 57 G C 0.855 175.722 174.900 -0.055 0.000 1.008 57 G CA 0.591 45.692 45.100 0.002 0.000 0.724 57 G HN 0.533 nan 8.290 nan 0.000 0.514 58 L N -1.032 120.141 121.223 -0.085 0.000 2.093 58 L HA 0.176 4.515 4.340 -0.002 0.000 0.208 58 L C 1.732 178.516 176.870 -0.143 0.000 1.085 58 L CA 1.944 56.713 54.840 -0.119 0.000 0.755 58 L CB -0.063 41.922 42.059 -0.122 0.000 0.904 58 L HN 0.482 nan 8.230 nan 0.000 0.435 59 T N -2.430 112.046 114.554 -0.129 0.000 2.671 59 T HA 0.429 4.778 4.350 -0.002 0.000 0.300 59 T C -0.633 174.044 174.700 -0.039 0.000 1.238 59 T CA -0.135 61.902 62.100 -0.104 0.000 1.020 59 T CB 1.589 70.440 68.868 -0.030 0.000 1.503 59 T HN 0.168 nan 8.240 nan 0.000 0.497 63 E N 0.037 120.361 120.200 0.206 0.000 2.230 63 E HA 0.001 4.349 4.350 -0.002 0.000 0.192 63 E C -0.084 176.821 176.600 0.508 0.000 0.987 63 E CA 0.235 56.800 56.400 0.275 0.000 0.841 63 E CB 0.200 30.005 29.700 0.175 0.000 0.783 63 E HN 0.027 nan 8.360 nan 0.000 0.481 64 F N 3.405 123.525 119.950 0.284 0.000 2.661 64 F HA 0.142 4.668 4.527 -0.002 0.000 0.356 64 F C 0.030 175.929 175.800 0.164 0.000 1.244 64 F CA -1.180 56.968 58.000 0.247 0.000 1.290 64 F CB -0.526 38.552 39.000 0.131 0.000 1.677 64 F HN -0.214 nan 8.300 nan 0.000 0.649 65 V N 0.575 120.584 119.914 0.158 0.000 3.336 65 V HA 0.357 4.475 4.120 -0.002 0.000 0.304 65 V C 0.572 176.626 176.094 -0.068 0.000 1.073 65 V CA -1.202 61.117 62.300 0.032 0.000 1.074 65 V CB 0.476 32.349 31.823 0.084 0.000 1.161 65 V HN 0.402 nan 8.190 nan 0.000 0.460 66 E N 0.650 120.814 120.200 -0.061 0.000 2.481 66 E HA 0.445 4.794 4.350 -0.002 0.000 0.263 66 E C 0.283 176.847 176.600 -0.060 0.000 0.992 66 E CA 1.076 57.438 56.400 -0.063 0.000 0.938 66 E CB 0.535 30.210 29.700 -0.042 0.000 0.933 66 E HN 1.171 nan 8.360 nan 0.000 0.453 67 G N 1.511 110.267 108.800 -0.072 0.000 2.313 67 G HA2 0.249 4.208 3.960 -0.002 0.000 0.296 67 G HA3 0.249 4.208 3.960 -0.002 0.000 0.296 67 G C -1.347 173.392 174.900 -0.269 0.000 1.356 67 G CA -1.047 43.904 45.100 -0.249 0.000 0.833 67 G HN 0.386 nan 8.290 nan 0.000 0.552 68 I N 0.852 121.194 120.570 -0.380 0.000 2.315 68 I HA 0.438 4.607 4.170 -0.002 0.000 0.291 68 I C -0.785 175.098 176.117 -0.390 0.000 1.006 68 I CA -0.586 60.558 61.300 -0.261 0.000 1.265 68 I CB 1.067 38.979 38.000 -0.148 0.000 1.387 68 I HN 0.384 nan 8.210 nan 0.000 0.475 69 Y N 5.170 125.260 120.300 -0.350 0.000 2.468 69 Y HA 0.495 5.044 4.550 -0.002 0.000 0.342 69 Y C 0.022 175.724 175.900 -0.330 0.000 1.021 69 Y CA -0.795 57.084 58.100 -0.368 0.000 1.079 69 Y CB 1.811 39.833 38.460 -0.731 0.000 1.226 69 Y HN 0.384 nan 8.280 nan 0.000 0.460 70 K N 1.918 122.300 120.400 -0.030 0.000 2.426 70 K HA 0.664 4.982 4.320 -0.002 0.000 0.254 70 K C -2.028 174.614 176.600 0.069 0.000 0.936 70 K CA -0.601 55.591 56.287 -0.159 0.000 0.801 70 K CB 1.379 33.428 32.500 -0.751 0.000 1.139 70 K HN 0.536 nan 8.250 nan 0.000 0.424 71 V N 4.193 124.184 119.914 0.128 0.000 2.328 71 V HA 0.223 4.342 4.120 -0.002 0.000 0.278 71 V C -0.335 175.805 176.094 0.077 0.000 1.021 71 V CA -0.631 61.750 62.300 0.135 0.000 0.838 71 V CB 1.058 32.988 31.823 0.179 0.000 0.999 71 V HN 0.803 nan 8.190 nan 0.000 0.447 72 E N 5.248 125.498 120.200 0.083 0.000 2.134 72 E HA 0.552 4.901 4.350 -0.002 0.000 0.278 72 E C -1.100 175.514 176.600 0.024 0.000 0.959 72 E CA -0.546 55.857 56.400 0.005 0.000 0.783 72 E CB 1.176 30.850 29.700 -0.043 0.000 1.095 72 E HN 0.645 nan 8.360 nan 0.000 0.399 73 I N 3.843 124.411 120.570 -0.004 0.000 2.362 73 I HA 0.122 4.291 4.170 -0.002 0.000 0.289 73 I C -0.273 175.853 176.117 0.015 0.000 0.994 73 I CA -0.732 60.556 61.300 -0.021 0.000 1.158 73 I CB 1.491 39.436 38.000 -0.092 0.000 1.315 73 I HN 0.512 nan 8.210 nan 0.000 0.451 74 D N 4.761 125.185 120.400 0.041 0.000 2.608 74 D HA 0.016 4.655 4.640 -0.002 0.000 0.224 74 D C 1.471 177.816 176.300 0.076 0.000 1.123 74 D CA -0.110 53.940 54.000 0.083 0.000 1.030 74 D CB 0.520 41.378 40.800 0.096 0.000 1.093 74 D HN 0.661 nan 8.370 nan 0.000 0.497 75 T N -0.397 114.205 114.554 0.080 0.000 2.867 75 T HA -0.163 4.186 4.350 -0.002 0.000 0.268 75 T C 1.782 176.641 174.700 0.264 0.000 1.057 75 T CA 0.795 62.962 62.100 0.112 0.000 1.136 75 T CB -0.013 68.947 68.868 0.153 0.000 0.874 75 T HN 0.273 nan 8.240 nan 0.000 0.466 76 K N 1.078 121.624 120.400 0.243 0.000 2.057 76 K HA -0.051 4.268 4.320 -0.002 0.000 0.206 76 K C 2.519 179.242 176.600 0.204 0.000 1.050 76 K CA 1.389 57.828 56.287 0.253 0.000 0.935 76 K CB -0.290 32.300 32.500 0.150 0.000 0.715 76 K HN 0.329 nan 8.250 nan 0.000 0.439 77 S N 0.117 115.902 115.700 0.142 0.000 2.382 77 S HA -0.166 4.303 4.470 -0.002 0.000 0.228 77 S C 1.534 176.181 174.600 0.079 0.000 1.027 77 S CA 1.159 59.418 58.200 0.099 0.000 0.991 77 S CB -0.465 62.782 63.200 0.079 0.000 0.823 77 S HN 0.429 nan 8.310 nan 0.000 0.469 78 Y N 0.978 121.239 120.300 -0.064 0.000 2.097 78 Y HA -0.243 4.306 4.550 -0.002 0.000 0.282 78 Y C 1.904 177.695 175.900 -0.183 0.000 1.152 78 Y CA 1.534 59.514 58.100 -0.199 0.000 1.136 78 Y CB -0.602 37.627 38.460 -0.386 0.000 0.975 78 Y HN 0.279 nan 8.280 nan 0.000 0.498 79 W N 0.749 122.072 121.300 0.038 0.000 2.381 79 W HA -0.150 4.508 4.660 -0.002 0.000 0.301 79 W C 2.369 178.847 176.519 -0.067 0.000 1.205 79 W CA 0.908 58.231 57.345 -0.037 0.000 1.285 79 W CB -0.167 29.353 29.460 0.101 0.000 1.133 79 W HN -0.158 nan 8.180 nan 0.000 0.521 80 K N 0.267 120.780 120.400 0.189 0.000 2.097 80 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 80 K C 2.028 178.647 176.600 0.033 0.000 1.049 80 K CA 1.448 57.797 56.287 0.105 0.000 0.933 80 K CB -0.952 31.599 32.500 0.084 0.000 0.717 80 K HN 0.177 nan 8.250 nan 0.000 0.442 81 A N 0.648 123.450 122.820 -0.030 0.000 2.121 81 A HA -0.031 4.288 4.320 -0.002 0.000 0.218 81 A C 1.830 179.362 177.584 -0.088 0.000 1.154 81 A CA 0.822 52.818 52.037 -0.067 0.000 0.679 81 A CB -0.287 18.652 19.000 -0.102 0.000 0.795 81 A HN 0.195 nan 8.150 nan 0.000 0.458 82 L N -1.501 119.664 121.223 -0.096 0.000 2.700 82 L HA 0.290 4.629 4.340 -0.002 0.000 0.234 82 L C 1.489 178.383 176.870 0.041 0.000 1.156 82 L CA 0.470 55.280 54.840 -0.050 0.000 0.946 82 L CB 0.105 42.114 42.059 -0.083 0.000 1.216 82 L HN 0.507 nan 8.230 nan 0.000 0.493 83 G N 0.351 109.180 108.800 0.048 0.000 2.157 83 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.248 83 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.248 83 G C 0.138 175.087 174.900 0.082 0.000 0.979 83 G CA -0.376 44.758 45.100 0.057 0.000 0.650 83 G HN 0.145 nan 8.290 nan 0.000 0.529 84 I N 1.386 122.035 120.570 0.131 0.000 2.412 84 I HA 0.475 4.643 4.170 -0.002 0.000 0.296 84 I C 0.247 176.441 176.117 0.128 0.000 0.987 84 I CA -0.524 60.856 61.300 0.134 0.000 1.180 84 I CB 1.703 39.815 38.000 0.187 0.000 1.340 84 I HN 0.002 nan 8.210 nan 0.000 0.455 85 S N 7.824 123.574 115.700 0.083 0.000 2.466 85 S HA 0.390 4.859 4.470 -0.002 0.000 0.313 85 S C -2.074 172.539 174.600 0.021 0.000 1.078 85 S CA -0.974 57.265 58.200 0.064 0.000 1.115 85 S CB 0.543 63.778 63.200 0.059 0.000 1.006 85 S HN 0.460 nan 8.310 nan 0.000 0.487 86 P HA 0.318 nan 4.420 nan 0.000 0.281 86 P C 0.596 177.688 177.300 -0.347 0.000 1.281 86 P CA -0.757 62.216 63.100 -0.211 0.000 0.811 86 P CB 0.738 32.376 31.700 -0.103 0.000 1.154 87 F N 0.349 119.788 119.950 -0.852 0.000 2.128 87 F HA -0.018 4.508 4.527 -0.002 0.000 0.295 87 F C 1.022 176.489 175.800 -0.554 0.000 1.100 87 F CA 1.131 58.585 58.000 -0.910 0.000 1.260 87 F CB -0.656 37.564 39.000 -1.300 0.000 1.009 87 F HN 0.293 nan 8.300 nan 0.000 0.476 88 H N 0.367 119.394 119.070 -0.072 0.000 2.511 88 H HA 0.152 4.707 4.556 -0.002 0.000 0.346 88 H C 1.242 176.503 175.328 -0.112 0.000 1.128 88 H CA -0.184 55.821 56.048 -0.071 0.000 1.342 88 H CB 0.758 30.627 29.762 0.179 0.000 1.470 88 H HN 0.052 nan 8.280 nan 0.000 0.546 89 E N 1.607 121.751 120.200 -0.094 0.000 2.107 89 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 89 E C 0.376 177.005 176.600 0.047 0.000 0.982 89 E CA 1.172 57.529 56.400 -0.071 0.000 0.809 89 E CB 0.147 29.755 29.700 -0.153 0.000 0.756 89 E HN 0.774 nan 8.360 nan 0.000 0.459 90 H N -3.339 115.773 119.070 0.069 0.000 2.950 90 H HA 0.622 5.177 4.556 -0.002 0.000 0.307 90 H C -1.451 173.817 175.328 -0.100 0.000 1.403 90 H CA -0.825 55.219 56.048 -0.006 0.000 1.145 90 H CB 0.878 30.628 29.762 -0.021 0.000 1.844 90 H HN -0.061 nan 8.280 nan 0.000 0.515 91 A N 1.128 123.900 122.820 -0.080 0.000 2.303 91 A HA 0.419 4.738 4.320 -0.002 0.000 0.320 91 A C -0.366 177.206 177.584 -0.019 0.000 1.192 91 A CA -0.597 51.194 52.037 -0.410 0.000 0.821 91 A CB 1.121 19.545 19.000 -0.960 0.000 1.188 91 A HN 0.648 nan 8.150 nan 0.000 0.492 92 E N 1.814 122.080 120.200 0.110 0.000 2.171 92 E HA 0.577 4.926 4.350 -0.002 0.000 0.271 92 E C -1.569 175.096 176.600 0.109 0.000 0.916 92 E CA -0.504 55.965 56.400 0.115 0.000 0.774 92 E CB 1.777 31.567 29.700 0.149 0.000 1.128 92 E HN 0.399 nan 8.360 nan 0.000 0.403 93 V N 4.776 124.758 119.914 0.112 0.000 2.407 93 V HA 0.335 4.453 4.120 -0.002 0.000 0.291 93 V C -0.587 175.674 176.094 0.278 0.000 1.018 93 V CA -0.761 61.652 62.300 0.189 0.000 0.842 93 V CB 1.576 33.505 31.823 0.175 0.000 0.996 93 V HN 0.440 nan 8.190 nan 0.000 0.426 94 V N 6.568 126.647 119.914 0.275 0.000 2.495 94 V HA 0.763 4.882 4.120 -0.002 0.000 0.298 94 V C -0.608 175.700 176.094 0.356 0.000 1.031 94 V CA -0.562 61.873 62.300 0.225 0.000 0.871 94 V CB 1.395 33.305 31.823 0.145 0.000 0.988 94 V HN 0.837 nan 8.190 nan 0.000 0.432 95 F N 0.842 120.874 119.950 0.137 0.000 2.688 95 F HA 0.675 5.201 4.527 -0.001 0.000 0.308 95 F C -0.500 175.367 175.800 0.111 0.000 1.117 95 F CA -0.858 57.205 58.000 0.105 0.000 0.976 95 F CB 1.099 40.141 39.000 0.070 0.000 1.291 95 F HN 0.250 nan 8.300 nan 0.000 0.439 96 T N 2.308 116.978 114.554 0.192 0.000 2.856 96 T HA 0.716 5.065 4.350 -0.002 0.000 0.292 96 T C -0.153 174.652 174.700 0.175 0.000 0.980 96 T CA 0.102 62.259 62.100 0.095 0.000 1.091 96 T CB 1.053 69.972 68.868 0.085 0.000 0.936 96 T HN 0.942 nan 8.240 nan 0.000 0.503 97 A N 3.338 126.184 122.820 0.042 0.000 2.374 97 A HA 0.696 5.015 4.320 -0.002 0.000 0.317 97 A C 0.518 178.058 177.584 -0.073 0.000 1.094 97 A CA -0.856 51.125 52.037 -0.094 0.000 0.765 97 A CB 0.579 19.238 19.000 -0.568 0.000 1.268 97 A HN 0.837 nan 8.150 nan 0.000 0.438 98 N N 0.724 119.469 118.700 0.074 0.000 2.782 98 N HA -0.177 4.562 4.740 -0.002 0.000 0.251 98 N C 0.339 175.865 175.510 0.027 0.000 1.101 98 N CA 1.241 54.308 53.050 0.029 0.000 0.764 98 N CB -0.997 37.404 38.487 -0.143 0.000 1.122 98 N HN 0.923 nan 8.380 nan 0.000 0.561 99 D N 0.000 120.434 120.400 0.056 0.000 2.264 99 D HA -0.075 4.564 4.640 -0.002 0.000 0.208 99 D C 0.963 177.283 176.300 0.034 0.000 0.966 99 D CA 1.409 55.431 54.000 0.037 0.000 0.864 99 D CB -0.221 40.608 40.800 0.048 0.000 0.933 99 D HN 0.455 nan 8.370 nan 0.000 0.499 100 S N -0.951 114.775 115.700 0.044 0.000 2.835 100 S HA 0.546 5.015 4.470 -0.002 0.000 0.248 100 S C 0.612 175.229 174.600 0.028 0.000 1.070 100 S CA -0.159 58.060 58.200 0.032 0.000 1.090 100 S CB 0.493 63.712 63.200 0.033 0.000 0.978 100 S HN 0.610 nan 8.310 nan 0.000 0.510 101 G N 2.201 111.017 108.800 0.028 0.000 2.707 101 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.686 101 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.686 101 G C -3.287 171.636 174.900 0.039 0.000 1.315 101 G CA -0.807 44.309 45.100 0.027 0.000 0.832 101 G HN 0.337 nan 8.290 nan 0.000 0.573 102 P HA 0.312 nan 4.420 nan 0.000 0.268 102 P C -0.336 176.999 177.300 0.058 0.000 1.204 102 P CA 0.281 63.423 63.100 0.071 0.000 0.768 102 P CB 0.684 32.431 31.700 0.078 0.000 0.842 103 R N 2.095 122.647 120.500 0.088 0.000 2.837 103 R HA 0.449 4.788 4.340 -0.002 0.000 0.271 103 R C 0.065 176.326 176.300 -0.065 0.000 0.993 103 R CA -1.184 54.856 56.100 -0.100 0.000 0.931 103 R CB 1.875 31.940 30.300 -0.392 0.000 1.206 103 R HN 0.501 nan 8.270 nan 0.000 0.474 104 R N 1.397 121.802 120.500 -0.158 0.000 2.265 104 R HA 0.285 4.624 4.340 -0.002 0.000 0.314 104 R C -1.005 175.137 176.300 -0.264 0.000 1.053 104 R CA -0.077 55.977 56.100 -0.078 0.000 0.931 104 R CB 0.453 30.725 30.300 -0.047 0.000 1.024 104 R HN 0.471 nan 8.270 nan 0.000 0.457 105 Y N 1.717 122.043 120.300 0.042 0.000 2.341 105 Y HA 0.265 4.814 4.550 -0.002 0.000 0.338 105 Y C -0.003 175.849 175.900 -0.080 0.000 0.965 105 Y CA -0.596 57.491 58.100 -0.022 0.000 1.108 105 Y CB 2.516 40.985 38.460 0.015 0.000 1.180 105 Y HN 0.447 nan 8.280 nan 0.000 0.458 106 T N 5.456 120.018 114.554 0.013 0.000 2.756 106 T HA 0.438 4.787 4.350 -0.002 0.000 0.290 106 T C -0.339 174.325 174.700 -0.060 0.000 0.985 106 T CA -0.505 61.572 62.100 -0.038 0.000 0.955 106 T CB 0.188 69.026 68.868 -0.051 0.000 0.930 106 T HN 0.264 nan 8.240 nan 0.000 0.451 107 I N 3.681 124.203 120.570 -0.081 0.000 2.297 107 I HA 0.486 4.654 4.170 -0.002 0.000 0.291 107 I C 0.596 176.670 176.117 -0.071 0.000 1.033 107 I CA -0.888 60.356 61.300 -0.095 0.000 1.253 107 I CB 0.195 38.138 38.000 -0.096 0.000 1.396 107 I HN 0.611 nan 8.210 nan 0.000 0.476 108 A N 5.704 128.491 122.820 -0.054 0.000 2.312 108 A HA 0.918 5.237 4.320 -0.002 0.000 0.328 108 A C -0.231 177.339 177.584 -0.022 0.000 1.158 108 A CA -0.470 51.542 52.037 -0.043 0.000 0.821 108 A CB 1.315 20.296 19.000 -0.031 0.000 1.170 108 A HN 0.803 nan 8.150 nan 0.000 0.490 109 A N 1.147 123.949 122.820 -0.030 0.000 2.393 109 A HA 0.674 4.992 4.320 -0.002 0.000 0.306 109 A C -1.393 176.194 177.584 0.004 0.000 1.050 109 A CA -0.410 51.625 52.037 -0.004 0.000 0.724 109 A CB 1.273 20.236 19.000 -0.061 0.000 1.248 109 A HN 1.589 nan 8.150 nan 0.000 0.424 110 L N 3.103 124.367 121.223 0.068 0.000 2.342 110 L HA 0.657 4.996 4.340 -0.002 0.000 0.276 110 L C -1.378 175.592 176.870 0.167 0.000 0.997 110 L CA -0.197 54.694 54.840 0.085 0.000 0.838 110 L CB 0.912 43.019 42.059 0.081 0.000 1.224 110 L HN 0.621 nan 8.230 nan 0.000 0.416 111 L N 4.228 125.562 121.223 0.185 0.000 2.317 111 L HA 0.699 5.037 4.340 -0.002 0.000 0.281 111 L C -0.051 177.163 176.870 0.573 0.000 1.024 111 L CA -0.372 54.693 54.840 0.375 0.000 0.810 111 L CB 1.715 43.947 42.059 0.288 0.000 1.240 111 L HN 0.624 nan 8.230 nan 0.000 0.427 112 S N 1.996 118.008 115.700 0.520 0.000 2.599 112 S HA 0.442 4.910 4.470 -0.002 0.000 0.287 112 S C -2.070 172.487 174.600 -0.072 0.000 1.105 112 S CA -1.010 57.357 58.200 0.279 0.000 0.899 112 S CB 2.369 65.661 63.200 0.154 0.000 1.100 112 S HN 0.355 nan 8.310 nan 0.000 0.482 113 P HA -0.051 nan 4.420 nan 0.000 0.216 113 P C 0.049 177.265 177.300 -0.141 0.000 1.150 113 P CA 1.358 64.001 63.100 -0.763 0.000 0.837 113 P CB 0.060 31.436 31.700 -0.540 0.000 0.786 114 Y N -2.019 118.227 120.300 -0.091 0.000 2.660 114 Y HA 0.469 5.017 4.550 -0.002 0.000 0.254 114 Y C 0.532 176.503 175.900 0.119 0.000 1.176 114 Y CA -0.128 57.970 58.100 -0.004 0.000 1.195 114 Y CB 0.578 38.962 38.460 -0.127 0.000 1.190 114 Y HN -0.194 nan 8.280 nan 0.000 0.535 115 S N 0.130 116.013 115.700 0.305 0.000 2.542 115 S HA 0.604 5.072 4.470 -0.002 0.000 0.276 115 S C -1.748 172.979 174.600 0.212 0.000 1.148 115 S CA -0.530 57.787 58.200 0.195 0.000 0.886 115 S CB 0.567 63.821 63.200 0.090 0.000 1.109 115 S HN 0.193 nan 8.310 nan 0.000 0.458 116 Y N 0.370 120.683 120.300 0.021 0.000 2.588 116 Y HA 0.863 5.412 4.550 -0.002 0.000 0.343 116 Y C -0.485 175.415 175.900 -0.000 0.000 1.065 116 Y CA -0.993 57.118 58.100 0.018 0.000 1.038 116 Y CB 1.176 39.629 38.460 -0.013 0.000 1.297 116 Y HN 0.539 nan 8.280 nan 0.000 0.467 117 S N 0.757 116.574 115.700 0.196 0.000 2.536 117 S HA 0.760 5.229 4.470 -0.002 0.000 0.298 117 S C -1.217 173.499 174.600 0.192 0.000 1.083 117 S CA -0.277 57.991 58.200 0.113 0.000 0.995 117 S CB 1.743 64.978 63.200 0.059 0.000 1.058 117 S HN 1.022 nan 8.310 nan 0.000 0.488 118 T N 2.171 116.812 114.554 0.145 0.000 2.912 118 T HA 0.694 5.042 4.350 -0.002 0.000 0.299 118 T C -1.389 173.342 174.700 0.052 0.000 1.052 118 T CA -0.238 61.927 62.100 0.107 0.000 0.996 118 T CB 1.540 70.495 68.868 0.145 0.000 1.070 118 T HN 0.631 nan 8.240 nan 0.000 0.465 119 T N 2.823 117.388 114.554 0.019 0.000 2.912 119 T HA 0.751 5.100 4.350 -0.002 0.000 0.299 119 T C -0.887 173.795 174.700 -0.029 0.000 1.052 119 T CA -0.596 61.504 62.100 -0.000 0.000 0.996 119 T CB 1.553 70.422 68.868 0.000 0.000 1.070 119 T HN 0.858 nan 8.240 nan 0.000 0.465 120 A N 2.337 125.134 122.820 -0.039 0.000 2.288 120 A HA 0.740 5.059 4.320 -0.002 0.000 0.320 120 A C -0.517 177.042 177.584 -0.043 0.000 1.217 120 A CA -0.591 51.408 52.037 -0.063 0.000 0.840 120 A CB 0.627 19.572 19.000 -0.092 0.000 1.179 120 A HN 0.673 nan 8.150 nan 0.000 0.504 121 V N 3.853 123.738 119.914 -0.049 0.000 2.334 121 V HA 0.383 4.501 4.120 -0.002 0.000 0.281 121 V C -0.367 175.672 176.094 -0.091 0.000 1.016 121 V CA -0.433 61.835 62.300 -0.054 0.000 0.832 121 V CB 1.117 32.913 31.823 -0.045 0.000 0.999 121 V HN 0.611 nan 8.190 nan 0.000 0.439 122 V N 4.910 124.750 119.914 -0.122 0.000 2.417 122 V HA 0.735 4.854 4.120 -0.002 0.000 0.291 122 V C 0.368 176.347 176.094 -0.191 0.000 1.024 122 V CA -0.212 61.938 62.300 -0.251 0.000 0.861 122 V CB 1.845 33.505 31.823 -0.272 0.000 0.985 122 V HN 1.011 nan 8.190 nan 0.000 0.436 123 T N 0.000 114.429 114.554 -0.208 0.000 3.816 123 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 123 T CA 0.000 62.024 62.100 -0.126 0.000 1.349 123 T CB 0.000 68.818 68.868 -0.083 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658