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 2qnh_1_q DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 V N 1.158 121.013 119.914 -0.098 0.000 2.052 2 V HA 0.169 4.289 4.120 0.000 0.000 0.281 2 V C 0.997 176.957 176.094 -0.223 0.000 1.668 2 V CA -0.365 61.816 62.300 -0.199 0.000 1.621 2 V CB -1.107 30.539 31.823 -0.295 0.000 1.488 2 V HN 0.373 nan 8.190 nan 0.000 0.513 3 K N 1.828 122.143 120.400 -0.142 0.000 2.485 3 K HA 0.168 4.488 4.320 0.000 0.000 0.271 3 K C -0.252 176.269 176.600 -0.132 0.000 0.967 3 K CA 0.632 56.854 56.287 -0.107 0.000 0.915 3 K CB 0.469 32.922 32.500 -0.078 0.000 0.930 3 K HN 0.365 nan 8.250 nan 0.000 0.527 4 I N -0.564 119.959 120.570 -0.078 0.000 3.195 4 I HA 0.469 4.639 4.170 0.000 0.000 0.313 4 I C -0.513 175.574 176.117 -0.049 0.000 1.237 4 I CA -1.083 60.179 61.300 -0.062 0.000 0.963 4 I CB 2.415 40.405 38.000 -0.016 0.000 1.278 4 I HN 0.749 nan 8.210 nan 0.000 0.460 5 R N 1.853 122.324 120.500 -0.048 0.000 2.756 5 R HA 0.538 4.878 4.340 0.000 0.000 0.273 5 R C -1.326 174.920 176.300 -0.089 0.000 1.030 5 R CA -1.001 55.059 56.100 -0.066 0.000 0.887 5 R CB 1.098 31.358 30.300 -0.067 0.000 1.274 5 R HN 0.612 nan 8.270 nan 0.000 0.461 6 L N -1.170 119.966 121.223 -0.145 0.000 2.425 6 L HA 0.714 5.054 4.340 0.000 0.000 0.225 6 L C -0.225 176.533 176.870 -0.188 0.000 1.222 6 L CA -0.327 54.376 54.840 -0.229 0.000 0.832 6 L CB 0.303 42.126 42.059 -0.393 0.000 1.238 6 L HN 0.799 nan 8.230 nan 0.000 0.533 7 A N 0.878 123.557 122.820 -0.235 0.000 2.872 7 A HA 0.321 4.641 4.320 0.000 0.000 0.305 7 A C -0.240 177.404 177.584 0.099 0.000 1.171 7 A CA -0.590 51.462 52.037 0.025 0.000 0.782 7 A CB 0.364 19.539 19.000 0.292 0.000 1.329 7 A HN 0.712 nan 8.150 nan 0.000 0.432 8 R N 3.066 123.503 120.500 -0.105 0.000 2.609 8 R HA 0.261 4.601 4.340 0.000 0.000 0.271 8 R C -0.421 176.132 176.300 0.422 0.000 1.403 8 R CA -0.034 56.157 56.100 0.151 0.000 1.138 8 R CB -0.431 29.884 30.300 0.025 0.000 1.142 8 R HN 0.757 nan 8.270 nan 0.000 0.559 9 F N 1.879 121.942 119.950 0.188 0.000 2.016 9 F HA -0.042 4.485 4.527 0.000 0.000 0.290 9 F C 2.362 178.235 175.800 0.120 0.000 1.166 9 F CA 0.535 58.607 58.000 0.119 0.000 1.156 9 F CB -0.649 38.422 39.000 0.118 0.000 0.995 9 F HN 0.722 nan 8.300 nan 0.000 0.477 10 G N 0.031 109.057 108.800 0.378 0.000 2.730 10 G HA2 -0.354 3.606 3.960 0.000 0.000 0.531 10 G HA3 -0.354 3.606 3.960 0.000 0.000 0.531 10 G C 0.258 175.236 174.900 0.129 0.000 1.112 10 G CA 0.875 46.093 45.100 0.197 0.000 0.868 10 G HN 0.584 nan 8.290 nan 0.000 0.740 11 S N -3.033 112.746 115.700 0.132 0.000 2.724 11 S HA 0.470 4.940 4.470 0.000 0.000 0.278 11 S C 0.487 175.165 174.600 0.129 0.000 1.190 11 S CA 0.571 58.831 58.200 0.100 0.000 0.860 11 S CB 1.217 64.461 63.200 0.075 0.000 1.206 11 S HN 0.757 nan 8.310 nan 0.000 0.507 12 K N 0.385 120.849 120.400 0.108 0.000 2.664 12 K HA 0.008 4.328 4.320 0.000 0.000 0.193 12 K C 0.282 177.011 176.600 0.215 0.000 1.028 12 K CA 1.027 57.384 56.287 0.116 0.000 1.005 12 K CB -0.382 32.152 32.500 0.057 0.000 0.815 12 K HN 0.582 nan 8.250 nan 0.000 0.496 13 H N -0.994 118.116 119.070 0.066 0.000 3.893 13 H HA 0.111 4.667 4.556 0.000 0.000 0.249 13 H C -1.278 174.102 175.328 0.086 0.000 1.201 13 H CA -0.361 55.728 56.048 0.068 0.000 1.127 13 H CB 0.286 30.077 29.762 0.048 0.000 3.336 13 H HN 0.060 nan 8.280 nan 0.000 0.656 14 N N 1.732 120.528 118.700 0.159 0.000 2.425 14 N HA 0.145 4.885 4.740 0.000 0.000 0.289 14 N C -2.398 173.265 175.510 0.255 0.000 1.074 14 N CA -0.968 52.177 53.050 0.160 0.000 0.905 14 N CB 3.231 41.778 38.487 0.100 0.000 1.586 14 N HN 0.130 nan 8.380 nan 0.000 0.490 15 P HA 0.059 nan 4.420 nan 0.000 0.224 15 P C -0.873 176.676 177.300 0.415 0.000 1.190 15 P CA 0.841 64.078 63.100 0.228 0.000 0.644 15 P CB 0.242 31.854 31.700 -0.146 0.000 0.895 16 H N -2.785 116.279 119.070 -0.010 0.000 3.094 16 H HA -0.126 4.430 4.556 0.000 0.000 0.336 16 H C -0.341 175.137 175.328 0.251 0.000 1.069 16 H CA 0.263 56.358 56.048 0.078 0.000 1.079 16 H CB -2.663 27.151 29.762 0.086 0.000 1.599 16 H HN 0.287 nan 8.280 nan 0.000 0.380 17 Y N 0.695 121.090 120.300 0.157 0.000 2.486 17 Y HA 0.668 5.218 4.550 0.000 0.000 0.356 17 Y C 1.207 177.085 175.900 -0.037 0.000 1.330 17 Y CA -1.253 56.906 58.100 0.098 0.000 1.557 17 Y CB 1.062 39.626 38.460 0.172 0.000 1.647 17 Y HN 0.273 nan 8.280 nan 0.000 0.585 18 R N 0.432 121.020 120.500 0.145 0.000 2.647 18 R HA 0.238 4.578 4.340 0.000 0.000 0.260 18 R C -1.833 174.503 176.300 0.061 0.000 1.154 18 R CA -0.566 55.587 56.100 0.089 0.000 1.029 18 R CB 1.347 31.619 30.300 -0.047 0.000 1.262 18 R HN 0.572 nan 8.270 nan 0.000 0.437 19 I N 4.632 125.221 120.570 0.033 0.000 2.705 19 I HA -0.035 4.135 4.170 0.000 0.000 0.291 19 I C 0.452 176.613 176.117 0.073 0.000 1.146 19 I CA 0.326 61.622 61.300 -0.007 0.000 1.383 19 I CB -0.135 37.853 38.000 -0.020 0.000 1.454 19 I HN 0.200 nan 8.210 nan 0.000 0.581 20 V N 4.776 124.737 119.914 0.078 0.000 2.604 20 V HA 0.538 4.658 4.120 0.000 0.000 0.305 20 V C 0.079 176.204 176.094 0.052 0.000 1.043 20 V CA -0.838 61.535 62.300 0.121 0.000 0.888 20 V CB 1.599 33.566 31.823 0.238 0.000 0.995 20 V HN 0.221 nan 8.190 nan 0.000 0.429 21 V N 4.627 124.551 119.914 0.016 0.000 2.963 21 V HA 0.351 4.471 4.120 0.000 0.000 0.306 21 V C 1.527 177.557 176.094 -0.107 0.000 1.077 21 V CA 1.031 63.267 62.300 -0.105 0.000 1.124 21 V CB 1.066 32.731 31.823 -0.263 0.000 0.987 21 V HN 1.258 nan 8.190 nan 0.000 0.487 22 T N -2.020 112.445 114.554 -0.148 0.000 3.151 22 T HA 0.197 4.547 4.350 0.000 0.000 0.257 22 T C 0.087 174.704 174.700 -0.139 0.000 0.872 22 T CA 0.477 62.511 62.100 -0.110 0.000 0.873 22 T CB 0.033 68.861 68.868 -0.066 0.000 1.272 22 T HN 0.747 nan 8.240 nan 0.000 0.543 23 D N 0.979 121.270 120.400 -0.183 0.000 10.781 23 D HA -0.069 4.571 4.640 0.000 0.000 0.338 23 D C 1.128 177.360 176.300 -0.112 0.000 3.118 23 D CA 0.716 54.612 54.000 -0.173 0.000 2.702 23 D CB -0.457 40.235 40.800 -0.180 0.000 1.194 23 D HN 0.649 nan 8.370 nan 0.000 0.935 24 A N 5.253 128.015 122.820 -0.096 0.000 2.067 24 A HA -0.331 3.989 4.320 0.000 0.000 0.218 24 A C 2.205 179.754 177.584 -0.057 0.000 1.395 24 A CA 4.028 56.025 52.037 -0.067 0.000 0.821 24 A CB -0.834 18.132 19.000 -0.056 0.000 0.822 24 A HN 0.908 nan 8.150 nan 0.000 0.502 25 R N 0.028 120.496 120.500 -0.053 0.000 2.191 25 R HA -0.228 4.112 4.340 0.000 0.000 0.248 25 R C 1.278 177.552 176.300 -0.043 0.000 1.127 25 R CA 1.591 57.664 56.100 -0.044 0.000 0.943 25 R CB -0.920 29.355 30.300 -0.043 0.000 0.891 25 R HN 0.627 nan 8.270 nan 0.000 0.439 26 R N 1.114 121.583 120.500 -0.052 0.000 3.073 26 R HA 0.109 4.449 4.340 0.000 0.000 0.290 26 R C 0.414 176.689 176.300 -0.041 0.000 1.130 26 R CA -0.051 56.021 56.100 -0.046 0.000 1.186 26 R CB 0.060 30.327 30.300 -0.055 0.000 1.166 26 R HN 0.154 nan 8.270 nan 0.000 0.563 27 K N 0.751 121.130 120.400 -0.034 0.000 2.395 27 K HA 0.220 4.540 4.320 0.000 0.000 0.245 27 K C -0.007 176.579 176.600 -0.023 0.000 1.017 27 K CA -0.678 55.591 56.287 -0.029 0.000 0.852 27 K CB 1.752 34.237 32.500 -0.025 0.000 1.311 27 K HN 0.683 nan 8.250 nan 0.000 0.452 28 R N 0.219 120.706 120.500 -0.022 0.000 2.743 28 R HA 0.152 4.492 4.340 0.000 0.000 0.167 28 R C -0.560 175.732 176.300 -0.012 0.000 0.873 28 R CA 0.056 56.151 56.100 -0.007 0.000 1.366 28 R CB -0.693 29.596 30.300 -0.019 0.000 0.940 28 R HN 0.495 nan 8.270 nan 0.000 0.545 29 D N -0.126 120.259 120.400 -0.025 0.000 3.028 29 D HA -0.095 4.545 4.640 0.000 0.000 0.201 29 D C -0.059 176.215 176.300 -0.043 0.000 1.273 29 D CA 2.105 56.070 54.000 -0.057 0.000 0.678 29 D CB -0.992 39.774 40.800 -0.056 0.000 0.910 29 D HN 0.840 nan 8.370 nan 0.000 0.390 30 G N 0.917 109.701 108.800 -0.026 0.000 4.154 30 G HA2 0.152 4.112 3.960 0.000 0.000 0.228 30 G HA3 0.152 4.112 3.960 0.000 0.000 0.228 30 G C -0.275 174.635 174.900 0.017 0.000 2.157 30 G CA -0.234 44.858 45.100 -0.013 0.000 1.088 30 G HN 0.389 nan 8.290 nan 0.000 0.506 31 K N -0.033 120.402 120.400 0.059 0.000 3.188 31 K HA -0.138 4.183 4.320 0.000 0.000 0.975 31 K C -0.373 176.341 176.600 0.190 0.000 1.117 31 K CA -0.317 56.050 56.287 0.134 0.000 1.192 31 K CB -1.304 31.234 32.500 0.062 0.000 3.109 31 K HN 1.220 nan 8.250 nan 0.000 0.186 32 Y N 2.955 123.256 120.300 0.001 0.000 2.346 32 Y HA 0.536 5.086 4.550 0.000 0.000 0.330 32 Y C 0.172 176.087 175.900 0.026 0.000 1.178 32 Y CA -1.198 56.921 58.100 0.031 0.000 1.331 32 Y CB 0.576 39.095 38.460 0.099 0.000 1.253 32 Y HN 0.255 nan 8.280 nan 0.000 0.529 33 I N 4.482 124.942 120.570 -0.182 0.000 2.347 33 I HA 0.193 4.363 4.170 0.000 0.000 0.283 33 I C -0.448 175.524 176.117 -0.242 0.000 1.058 33 I CA -0.434 60.696 61.300 -0.284 0.000 1.202 33 I CB 0.220 38.094 38.000 -0.210 0.000 1.386 33 I HN 0.862 nan 8.210 nan 0.000 0.475 34 E N 5.260 125.206 120.200 -0.423 0.000 8.052 34 E HA -0.226 4.124 4.350 0.000 0.000 0.466 34 E C -0.373 176.250 176.600 0.038 0.000 0.765 34 E CA 0.331 56.640 56.400 -0.151 0.000 1.332 34 E CB 0.415 30.139 29.700 0.040 0.000 0.986 34 E HN 0.610 nan 8.360 nan 0.000 0.275 35 K N 6.071 126.568 120.400 0.162 0.000 3.095 35 K HA 0.142 4.462 4.320 0.000 0.000 0.220 35 K C 1.173 177.878 176.600 0.175 0.000 1.216 35 K CA -0.143 56.284 56.287 0.234 0.000 1.167 35 K CB -0.125 32.571 32.500 0.325 0.000 1.199 35 K HN 0.499 nan 8.250 nan 0.000 0.458 36 I N 1.026 121.676 120.570 0.134 0.000 2.210 36 I HA -0.273 3.897 4.170 0.000 0.000 0.249 36 I C 1.031 177.146 176.117 -0.004 0.000 1.047 36 I CA 2.076 63.422 61.300 0.078 0.000 1.323 36 I CB -1.218 36.846 38.000 0.106 0.000 1.017 36 I HN 0.556 nan 8.210 nan 0.000 0.427 37 G N 0.538 109.337 108.800 -0.001 0.000 3.418 37 G HA2 0.429 4.389 3.960 0.000 0.000 0.325 37 G HA3 0.429 4.389 3.960 0.000 0.000 0.325 37 G C -0.516 174.378 174.900 -0.011 0.000 1.556 37 G CA -0.533 44.507 45.100 -0.100 0.000 1.047 37 G HN 0.199 nan 8.290 nan 0.000 0.500 38 Y N 0.987 121.348 120.300 0.102 0.000 2.717 38 Y HA 0.488 5.038 4.550 0.000 0.000 0.330 38 Y C -0.273 175.721 175.900 0.156 0.000 1.217 38 Y CA -1.465 56.700 58.100 0.108 0.000 1.506 38 Y CB 0.181 38.694 38.460 0.089 0.000 1.268 38 Y HN 0.423 nan 8.280 nan 0.000 0.561 39 Y N 1.358 121.743 120.300 0.142 0.000 2.699 39 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 39 Y C -0.761 175.168 175.900 0.048 0.000 1.141 39 Y CA -1.563 56.555 58.100 0.030 0.000 1.246 39 Y CB 1.839 40.311 38.460 0.020 0.000 1.426 39 Y HN 0.783 nan 8.280 nan 0.000 0.559 40 D N 1.202 121.346 120.400 -0.427 0.000 2.686 40 D HA 0.196 4.836 4.640 0.000 0.000 0.229 40 D C -2.470 173.492 176.300 -0.563 0.000 1.391 40 D CA -1.073 52.755 54.000 -0.288 0.000 0.948 40 D CB 0.799 41.681 40.800 0.136 0.000 1.513 40 D HN 0.114 nan 8.370 nan 0.000 0.522 41 P HA -0.258 nan 4.420 nan 0.000 0.235 41 P C 0.533 177.644 177.300 -0.315 0.000 0.775 41 P CA 1.267 64.106 63.100 -0.436 0.000 1.099 41 P CB 0.182 31.583 31.700 -0.499 0.000 0.733 42 R N -0.191 120.179 120.500 -0.216 0.000 3.457 42 R HA 0.004 4.344 4.340 0.000 0.000 0.218 42 R C 0.109 176.412 176.300 0.004 0.000 1.833 42 R CA 0.074 56.114 56.100 -0.099 0.000 1.554 42 R CB -1.385 28.864 30.300 -0.085 0.000 1.143 42 R HN 0.207 nan 8.270 nan 0.000 0.557 43 K N -0.095 120.363 120.400 0.096 0.000 3.540 43 K HA -0.195 4.125 4.320 0.000 0.000 0.274 43 K C 0.676 177.471 176.600 0.325 0.000 0.890 43 K CA 1.131 57.760 56.287 0.570 0.000 0.701 43 K CB -1.438 31.276 32.500 0.356 0.000 1.523 43 K HN 0.331 nan 8.250 nan 0.000 0.450 44 T N -2.736 111.896 114.554 0.130 0.000 2.818 44 T HA -0.025 4.325 4.350 0.000 0.000 0.246 44 T C 0.914 175.408 174.700 -0.343 0.000 1.036 44 T CA 1.036 63.073 62.100 -0.104 0.000 1.160 44 T CB 0.012 68.838 68.868 -0.071 0.000 0.869 44 T HN 0.567 nan 8.240 nan 0.000 0.419 45 T N 1.748 115.983 114.554 -0.531 0.000 2.756 45 T HA 0.453 4.803 4.350 0.000 0.000 0.290 45 T C -3.079 170.951 174.700 -1.117 0.000 0.985 45 T CA -2.349 59.388 62.100 -0.606 0.000 0.955 45 T CB 1.299 69.989 68.868 -0.296 0.000 0.930 45 T HN -0.039 nan 8.240 nan 0.000 0.451 46 P HA 0.122 nan 4.420 nan 0.000 0.264 46 P C -0.112 176.930 177.300 -0.430 0.000 1.183 46 P CA 0.593 63.080 63.100 -1.021 0.000 0.763 46 P CB 0.214 31.602 31.700 -0.520 0.000 0.807 47 D N 0.341 120.712 120.400 -0.048 0.000 3.069 47 D HA -0.095 4.545 4.640 0.000 0.000 0.206 47 D C -0.360 176.228 176.300 0.481 0.000 1.046 47 D CA 0.417 54.553 54.000 0.226 0.000 0.860 47 D CB -1.565 39.270 40.800 0.059 0.000 1.056 47 D HN 0.768 nan 8.370 nan 0.000 0.450 48 W N -0.349 121.026 121.300 0.125 0.000 2.075 48 W HA 0.590 5.250 4.660 0.000 0.000 0.332 48 W C -0.256 176.328 176.519 0.109 0.000 0.905 48 W CA -0.672 56.753 57.345 0.134 0.000 2.126 48 W CB 0.446 29.882 29.460 -0.039 0.000 1.143 48 W HN -0.043 nan 8.180 nan 0.000 0.542 49 L N 2.568 123.884 121.223 0.155 0.000 3.088 49 L HA 0.245 4.585 4.340 0.000 0.000 0.337 49 L C 0.237 176.955 176.870 -0.254 0.000 1.293 49 L CA -0.234 54.496 54.840 -0.183 0.000 0.784 49 L CB 0.372 42.148 42.059 -0.471 0.000 1.215 49 L HN -0.117 nan 8.230 nan 0.000 0.581 50 K N 1.378 121.387 120.400 -0.652 0.000 2.079 50 K HA 0.196 4.516 4.320 0.000 0.000 0.255 50 K C -0.170 176.189 176.600 -0.401 0.000 1.114 50 K CA 0.066 55.966 56.287 -0.644 0.000 1.056 50 K CB 0.042 31.867 32.500 -1.126 0.000 1.176 50 K HN 0.015 nan 8.250 nan 0.000 0.353 51 V N 3.559 123.346 119.914 -0.212 0.000 2.149 51 V HA -0.038 4.082 4.120 0.000 0.000 0.245 51 V C 0.267 176.292 176.094 -0.116 0.000 1.349 51 V CA -0.469 61.751 62.300 -0.134 0.000 1.289 51 V CB -0.504 31.266 31.823 -0.088 0.000 1.401 51 V HN 0.457 nan 8.190 nan 0.000 0.501 52 D N 2.732 123.058 120.400 -0.123 0.000 2.389 52 D HA 0.004 4.644 4.640 0.000 0.000 0.278 52 D C 1.463 177.704 176.300 -0.099 0.000 1.398 52 D CA 0.300 54.242 54.000 -0.096 0.000 1.090 52 D CB 1.047 41.798 40.800 -0.081 0.000 1.108 52 D HN 0.440 nan 8.370 nan 0.000 0.532 53 V N 1.640 121.500 119.914 -0.091 0.000 2.439 53 V HA -0.289 3.831 4.120 0.000 0.000 0.253 53 V C 1.852 177.878 176.094 -0.115 0.000 1.074 53 V CA 1.936 64.178 62.300 -0.097 0.000 1.076 53 V CB -0.370 31.402 31.823 -0.085 0.000 0.664 53 V HN 0.396 nan 8.190 nan 0.000 0.461 54 E N 0.310 120.439 120.200 -0.117 0.000 2.122 54 E HA -0.067 4.283 4.350 0.000 0.000 0.190 54 E C 2.280 178.771 176.600 -0.182 0.000 0.977 54 E CA 0.793 57.112 56.400 -0.136 0.000 0.820 54 E CB -0.238 29.388 29.700 -0.123 0.000 0.770 54 E HN 0.467 nan 8.360 nan 0.000 0.462 55 R N 0.474 120.858 120.500 -0.194 0.000 2.073 55 R HA 0.012 4.352 4.340 0.000 0.000 0.234 55 R C 2.288 178.306 176.300 -0.470 0.000 1.134 55 R CA 1.314 57.230 56.100 -0.307 0.000 0.952 55 R CB -1.304 28.869 30.300 -0.211 0.000 0.850 55 R HN 0.302 nan 8.270 nan 0.000 0.433 56 A N 1.554 124.215 122.820 -0.266 0.000 1.903 56 A HA -0.218 4.102 4.320 0.000 0.000 0.219 56 A C 2.229 179.716 177.584 -0.162 0.000 1.191 56 A CA 1.801 53.732 52.037 -0.177 0.000 0.638 56 A CB -0.468 18.482 19.000 -0.084 0.000 0.823 56 A HN 0.297 nan 8.150 nan 0.000 0.451 57 R N -2.245 118.165 120.500 -0.150 0.000 2.189 57 R HA -0.026 4.314 4.340 0.000 0.000 0.218 57 R C 2.056 178.326 176.300 -0.050 0.000 1.074 57 R CA 0.913 56.959 56.100 -0.091 0.000 0.991 57 R CB -0.445 29.795 30.300 -0.101 0.000 0.883 57 R HN 0.816 nan 8.270 nan 0.000 0.457 58 Y N 0.434 120.507 120.300 -0.377 0.000 2.081 58 Y HA -0.365 4.185 4.550 0.000 0.000 0.280 58 Y C 1.649 177.460 175.900 -0.148 0.000 1.163 58 Y CA 1.467 59.312 58.100 -0.425 0.000 1.135 58 Y CB -0.177 37.737 38.460 -0.910 0.000 0.970 58 Y HN 0.128 nan 8.280 nan 0.000 0.498 59 W N -0.100 121.236 121.300 0.061 0.000 2.358 59 W HA -0.234 4.426 4.660 0.000 0.000 0.303 59 W C 2.377 178.893 176.519 -0.005 0.000 1.208 59 W CA -0.347 56.952 57.345 -0.076 0.000 1.274 59 W CB -0.402 28.986 29.460 -0.121 0.000 1.138 59 W HN 0.128 nan 8.180 nan 0.000 0.515 60 L N 0.517 121.869 121.223 0.215 0.000 2.081 60 L HA -0.234 4.106 4.340 0.000 0.000 0.212 60 L C 2.420 179.356 176.870 0.110 0.000 1.080 60 L CA 2.062 56.976 54.840 0.124 0.000 0.754 60 L CB -1.336 40.758 42.059 0.058 0.000 0.893 60 L HN 0.004 nan 8.230 nan 0.000 0.433 61 S N -0.871 114.906 115.700 0.128 0.000 2.362 61 S HA -0.050 4.420 4.470 0.000 0.000 0.221 61 S C 1.056 175.735 174.600 0.132 0.000 1.032 61 S CA 0.760 59.026 58.200 0.110 0.000 0.973 61 S CB -0.034 63.226 63.200 0.099 0.000 0.849 61 S HN 0.278 nan 8.310 nan 0.000 0.465 62 V N -0.004 120.031 119.914 0.201 0.000 2.154 62 V HA 0.773 4.893 4.120 0.000 0.000 0.265 62 V C 0.791 176.959 176.094 0.123 0.000 1.293 62 V CA -0.222 62.182 62.300 0.174 0.000 1.205 62 V CB -0.727 31.244 31.823 0.247 0.000 1.306 62 V HN 0.596 nan 8.190 nan 0.000 0.479 63 G N 2.407 111.254 108.800 0.079 0.000 2.742 63 G HA2 0.285 4.245 3.960 0.000 0.000 0.255 63 G HA3 0.285 4.245 3.960 0.000 0.000 0.255 63 G C 0.413 175.346 174.900 0.055 0.000 1.322 63 G CA 0.354 45.475 45.100 0.035 0.000 0.967 63 G HN 2.744 nan 8.290 nan 0.000 0.556 64 A N -1.650 121.188 122.820 0.031 0.000 2.435 64 A HA 0.472 4.792 4.320 0.000 0.000 0.686 64 A C 0.116 177.714 177.584 0.024 0.000 0.138 64 A CA 2.212 54.283 52.037 0.057 0.000 0.024 64 A CB -1.091 18.004 19.000 0.158 0.000 3.974 64 A HN 2.860 nan 8.150 nan 0.000 0.548 65 Q N 1.055 120.861 119.800 0.010 0.000 3.853 65 Q HA 0.315 4.655 4.340 0.000 0.000 0.147 65 Q C -2.765 173.231 176.000 -0.008 0.000 0.849 65 Q CA 0.240 56.046 55.803 0.006 0.000 1.090 65 Q CB 0.800 29.535 28.738 -0.005 0.000 1.512 65 Q HN 0.683 nan 8.270 nan 0.000 0.567 66 P HA 0.315 nan 4.420 nan 0.000 0.337 66 P C 0.033 177.326 177.300 -0.012 0.000 1.340 66 P CA 0.035 63.130 63.100 -0.008 0.000 0.764 66 P CB 0.815 32.519 31.700 0.006 0.000 1.718 67 T N -0.751 113.792 114.554 -0.019 0.000 2.923 67 T HA 0.107 4.457 4.350 0.000 0.000 0.180 67 T C 0.885 175.581 174.700 -0.008 0.000 0.706 67 T CA 0.654 62.743 62.100 -0.018 0.000 2.161 67 T CB -0.776 68.074 68.868 -0.031 0.000 2.518 67 T HN 0.383 nan 8.240 nan 0.000 0.399 68 D N 0.452 120.844 120.400 -0.013 0.000 2.461 68 D HA 0.060 4.700 4.640 0.000 0.000 0.266 68 D C 2.294 178.590 176.300 -0.006 0.000 1.085 68 D CA 0.967 54.965 54.000 -0.002 0.000 0.887 68 D CB -0.684 40.116 40.800 0.000 0.000 1.309 68 D HN 0.504 nan 8.370 nan 0.000 0.498 69 T N 0.609 115.143 114.554 -0.033 0.000 2.721 69 T HA -0.208 4.142 4.350 0.000 0.000 0.268 69 T C 2.073 176.753 174.700 -0.034 0.000 1.038 69 T CA 1.782 63.846 62.100 -0.060 0.000 1.145 69 T CB -0.404 68.369 68.868 -0.158 0.000 0.858 69 T HN 0.113 nan 8.240 nan 0.000 0.459 70 A N 2.659 125.469 122.820 -0.018 0.000 1.827 70 A HA -0.063 4.257 4.320 0.000 0.000 0.215 70 A C 2.504 180.109 177.584 0.034 0.000 1.212 70 A CA 1.788 53.829 52.037 0.006 0.000 0.624 70 A CB -0.991 18.022 19.000 0.022 0.000 0.853 70 A HN 0.375 nan 8.150 nan 0.000 0.450 71 R N -0.048 120.492 120.500 0.066 0.000 2.140 71 R HA -0.218 4.122 4.340 0.000 0.000 0.250 71 R C 2.348 178.725 176.300 0.128 0.000 1.150 71 R CA 2.102 58.283 56.100 0.135 0.000 0.966 71 R CB -0.767 29.620 30.300 0.145 0.000 0.869 71 R HN 0.645 nan 8.270 nan 0.000 0.445 72 R N -0.197 120.344 120.500 0.069 0.000 2.134 72 R HA -0.165 4.175 4.340 0.000 0.000 0.248 72 R C 1.492 177.826 176.300 0.056 0.000 1.143 72 R CA 1.830 57.961 56.100 0.051 0.000 0.957 72 R CB -0.117 30.199 30.300 0.027 0.000 0.867 72 R HN 0.153 nan 8.270 nan 0.000 0.441 73 L N 0.451 121.697 121.223 0.039 0.000 2.640 73 L HA 0.093 4.433 4.340 0.000 0.000 0.230 73 L C 1.707 178.584 176.870 0.013 0.000 1.123 73 L CA 0.482 55.334 54.840 0.019 0.000 0.900 73 L CB -0.268 41.786 42.059 -0.009 0.000 1.146 73 L HN 0.314 nan 8.230 nan 0.000 0.484 74 L N -0.330 120.917 121.223 0.040 0.000 2.307 74 L HA -0.002 4.338 4.340 0.000 0.000 0.211 74 L C 2.585 179.444 176.870 -0.018 0.000 1.099 74 L CA 0.450 55.268 54.840 -0.037 0.000 0.816 74 L CB 0.196 42.219 42.059 -0.061 0.000 0.952 74 L HN 0.262 nan 8.230 nan 0.000 0.455 75 R N -0.051 120.596 120.500 0.245 0.000 2.153 75 R HA -0.076 4.264 4.340 0.000 0.000 0.218 75 R C 0.928 177.324 176.300 0.161 0.000 1.072 75 R CA 0.788 57.122 56.100 0.390 0.000 0.990 75 R CB 0.207 30.703 30.300 0.327 0.000 0.889 75 R HN 0.391 nan 8.270 nan 0.000 0.452 76 Q N -0.388 119.461 119.800 0.083 0.000 2.375 76 Q HA 0.282 4.622 4.340 0.000 0.000 0.316 76 Q C -0.585 175.415 176.000 0.001 0.000 0.927 76 Q CA -0.191 55.634 55.803 0.036 0.000 1.029 76 Q CB 1.681 30.432 28.738 0.022 0.000 1.202 76 Q HN 0.344 nan 8.270 nan 0.000 0.431 77 A N -0.489 122.321 122.820 -0.016 0.000 2.254 77 A HA 0.674 4.994 4.320 0.000 0.000 0.186 77 A C 0.778 178.324 177.584 -0.064 0.000 1.413 77 A CA 0.398 52.404 52.037 -0.051 0.000 1.742 77 A CB -0.067 18.887 19.000 -0.077 0.000 2.016 77 A HN 0.271 nan 8.150 nan 0.000 0.796 78 G N -0.646 108.090 108.800 -0.108 0.000 4.299 78 G HA2 0.487 4.447 3.960 0.000 0.000 0.290 78 G HA3 0.487 4.447 3.960 0.000 0.000 0.290 78 G C -0.830 173.969 174.900 -0.168 0.000 1.019 78 G CA 0.675 45.710 45.100 -0.109 0.000 0.790 78 G HN 0.774 nan 8.290 nan 0.000 0.452 79 V N 0.164 119.905 119.914 -0.288 0.000 2.864 79 V HA 0.713 4.833 4.120 0.000 0.000 0.314 79 V C 0.860 176.607 176.094 -0.578 0.000 1.073 79 V CA -0.262 61.733 62.300 -0.509 0.000 0.956 79 V CB 1.312 32.670 31.823 -0.774 0.000 1.023 79 V HN 0.455 nan 8.190 nan 0.000 0.435 80 F N 1.662 121.608 119.950 -0.005 0.000 2.551 80 F HA -0.253 4.274 4.527 0.000 0.000 0.704 80 F C 1.429 177.227 175.800 -0.005 0.000 0.486 80 F CA 1.663 59.660 58.000 -0.004 0.000 0.741 80 F CB -1.383 37.615 39.000 -0.004 0.000 1.617 80 F HN 0.515 nan 8.300 nan 0.000 0.268 81 R N 2.245 122.857 120.500 0.187 0.000 4.739 81 R HA 0.037 4.377 4.340 0.000 0.000 0.203 81 R C -0.046 176.277 176.300 0.038 0.000 2.125 81 R CA -0.007 56.152 56.100 0.099 0.000 1.743 81 R CB -0.382 29.971 30.300 0.088 0.000 1.271 81 R HN 0.212 nan 8.270 nan 0.000 0.746 82 Q N 1.282 121.100 119.800 0.031 0.000 3.130 82 Q HA -0.209 4.131 4.340 0.000 0.000 0.382 82 Q C -0.371 175.629 176.000 -0.001 0.000 1.060 82 Q CA 1.567 57.371 55.803 0.003 0.000 1.211 82 Q CB 0.294 29.038 28.738 0.010 0.000 1.041 82 Q HN 0.536 nan 8.270 nan 0.000 0.440 83 E N 0.000 120.191 120.200 -0.015 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 83 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440