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 2xsy_1_P 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 V N 3.337 123.228 119.914 -0.039 0.000 2.500 2 V HA 0.109 4.229 4.120 0.000 0.000 0.267 2 V C -0.172 175.855 176.094 -0.112 0.000 0.977 2 V CA 1.078 63.320 62.300 -0.096 0.000 1.151 2 V CB -0.486 31.283 31.823 -0.091 0.000 1.013 2 V HN 0.798 nan 8.190 nan 0.000 0.467 3 K N 6.759 127.088 120.400 -0.118 0.000 2.206 3 K HA 0.542 4.862 4.320 0.000 0.000 0.264 3 K C -0.401 176.116 176.600 -0.139 0.000 0.967 3 K CA -0.656 55.571 56.287 -0.099 0.000 0.844 3 K CB 1.979 34.441 32.500 -0.063 0.000 1.099 3 K HN 0.628 nan 8.250 nan 0.000 0.441 4 I N 6.085 126.582 120.570 -0.120 0.000 2.269 4 I HA 0.136 4.306 4.170 0.000 0.000 0.293 4 I C 0.714 176.778 176.117 -0.090 0.000 1.106 4 I CA -0.196 61.026 61.300 -0.130 0.000 1.248 4 I CB -0.083 37.865 38.000 -0.087 0.000 1.444 4 I HN 0.594 nan 8.210 nan 0.000 0.497 5 R N 5.014 125.462 120.500 -0.088 0.000 3.173 5 R HA 0.758 5.098 4.340 0.000 0.000 0.225 5 R C -1.305 174.960 176.300 -0.058 0.000 1.587 5 R CA -0.971 55.089 56.100 -0.066 0.000 1.033 5 R CB 0.781 31.054 30.300 -0.045 0.000 1.804 5 R HN 0.159 nan 8.270 nan 0.000 0.526 6 L N 0.330 121.531 121.223 -0.036 0.000 2.317 6 L HA 0.628 4.968 4.340 0.000 0.000 0.281 6 L C -0.955 175.968 176.870 0.088 0.000 1.024 6 L CA -0.333 54.521 54.840 0.024 0.000 0.810 6 L CB 1.722 43.738 42.059 -0.073 0.000 1.240 6 L HN 0.876 nan 8.230 nan 0.000 0.427 7 A N 4.471 127.329 122.820 0.063 0.000 2.335 7 A HA 0.660 4.980 4.320 0.000 0.000 0.304 7 A C -0.495 176.835 177.584 -0.423 0.000 1.118 7 A CA -0.682 51.259 52.037 -0.161 0.000 0.757 7 A CB 0.790 19.659 19.000 -0.218 0.000 1.188 7 A HN 0.646 nan 8.150 nan 0.000 0.460 8 R N 2.292 122.552 120.500 -0.401 0.000 2.297 8 R HA 0.630 4.970 4.340 0.000 0.000 0.308 8 R C -0.989 175.100 176.300 -0.352 0.000 1.029 8 R CA -0.026 55.765 56.100 -0.515 0.000 0.929 8 R CB 0.372 30.441 30.300 -0.387 0.000 1.046 8 R HN 0.642 nan 8.270 nan 0.000 0.461 9 F N 0.957 120.849 119.950 -0.096 0.000 3.336 9 F HA 0.494 5.021 4.527 -0.000 0.000 0.214 9 F C 1.482 177.250 175.800 -0.053 0.000 1.614 9 F CA 0.175 58.153 58.000 -0.037 0.000 0.939 9 F CB -0.703 38.312 39.000 0.026 0.000 1.865 9 F HN 0.761 nan 8.300 nan 0.000 0.306 10 G N 0.540 109.465 108.800 0.208 0.000 2.582 10 G HA2 -0.157 3.803 3.960 0.000 0.000 0.288 10 G HA3 -0.157 3.803 3.960 0.000 0.000 0.288 10 G C -0.197 174.701 174.900 -0.003 0.000 1.247 10 G CA 0.266 45.370 45.100 0.005 0.000 0.972 10 G HN 0.821 nan 8.290 nan 0.000 0.557 11 S N -0.805 114.884 115.700 -0.017 0.000 2.874 11 S HA 0.645 5.115 4.470 0.000 0.000 0.318 11 S C 0.034 174.623 174.600 -0.018 0.000 1.109 11 S CA -0.182 58.008 58.200 -0.015 0.000 0.878 11 S CB 1.752 64.944 63.200 -0.014 0.000 1.307 11 S HN 0.888 nan 8.310 nan 0.000 0.592 12 K N 0.146 120.532 120.400 -0.024 0.000 2.258 12 K HA 0.092 4.412 4.320 0.000 0.000 0.264 12 K C -0.198 176.395 176.600 -0.012 0.000 1.007 12 K CA 0.067 56.301 56.287 -0.089 0.000 0.941 12 K CB 0.006 32.452 32.500 -0.090 0.000 0.966 12 K HN 0.722 nan 8.250 nan 0.000 0.480 13 H N -0.013 119.066 119.070 0.015 0.000 3.284 13 H HA -0.226 4.330 4.556 0.000 0.000 0.257 13 H C -0.542 174.803 175.328 0.028 0.000 1.091 13 H CA 1.517 57.578 56.048 0.021 0.000 1.190 13 H CB -1.070 28.701 29.762 0.014 0.000 1.268 13 H HN 0.655 nan 8.280 nan 0.000 0.322 14 N N 0.036 118.802 118.700 0.110 0.000 2.646 14 N HA 0.208 4.948 4.740 0.000 0.000 0.303 14 N C -2.912 172.674 175.510 0.127 0.000 1.921 14 N CA -1.330 51.783 53.050 0.104 0.000 0.872 14 N CB 0.726 39.245 38.487 0.053 0.000 1.327 14 N HN -0.062 nan 8.380 nan 0.000 0.492 15 P HA -0.035 nan 4.420 nan 0.000 0.263 15 P C -1.026 176.382 177.300 0.179 0.000 1.168 15 P CA 0.889 64.015 63.100 0.043 0.000 0.759 15 P CB 0.256 31.990 31.700 0.057 0.000 0.782 16 H N 1.369 120.331 119.070 -0.179 0.000 3.277 16 H HA 0.356 4.912 4.556 0.000 0.000 0.329 16 H C -0.851 174.406 175.328 -0.119 0.000 1.034 16 H CA -0.220 55.801 56.048 -0.045 0.000 1.530 16 H CB 0.166 29.952 29.762 0.039 0.000 1.837 16 H HN 0.295 nan 8.280 nan 0.000 0.493 17 Y N 1.297 121.661 120.300 0.106 0.000 2.403 17 Y HA 0.482 5.032 4.550 0.000 0.000 0.323 17 Y C 0.625 176.586 175.900 0.101 0.000 1.226 17 Y CA -0.727 57.407 58.100 0.058 0.000 1.235 17 Y CB 1.148 39.682 38.460 0.124 0.000 1.248 17 Y HN 0.366 nan 8.280 nan 0.000 0.489 18 R N 2.317 122.894 120.500 0.129 0.000 2.409 18 R HA 0.436 4.776 4.340 0.000 0.000 0.313 18 R C -1.552 174.796 176.300 0.079 0.000 0.953 18 R CA -0.666 55.530 56.100 0.160 0.000 0.849 18 R CB 0.481 30.864 30.300 0.138 0.000 1.171 18 R HN 0.564 nan 8.270 nan 0.000 0.458 19 I N 5.886 126.500 120.570 0.072 0.000 2.471 19 I HA 0.079 4.249 4.170 0.000 0.000 0.294 19 I C 0.080 176.148 176.117 -0.082 0.000 1.123 19 I CA 0.237 61.527 61.300 -0.017 0.000 1.336 19 I CB 0.208 38.184 38.000 -0.041 0.000 1.430 19 I HN 0.301 nan 8.210 nan 0.000 0.533 20 V N 7.818 127.659 119.914 -0.121 0.000 2.823 20 V HA 0.486 4.606 4.120 0.000 0.000 0.312 20 V C -0.716 175.247 176.094 -0.218 0.000 1.072 20 V CA -0.817 61.344 62.300 -0.232 0.000 0.937 20 V CB 2.881 34.489 31.823 -0.358 0.000 1.013 20 V HN 0.405 nan 8.190 nan 0.000 0.430 21 V N 6.525 126.255 119.914 -0.307 0.000 2.408 21 V HA 0.701 4.821 4.120 0.000 0.000 0.267 21 V C 0.074 175.963 176.094 -0.341 0.000 1.047 21 V CA 1.040 63.084 62.300 -0.427 0.000 0.937 21 V CB 0.938 32.225 31.823 -0.893 0.000 0.999 21 V HN 1.194 nan 8.190 nan 0.000 0.472 22 T N 4.407 118.824 114.554 -0.228 0.000 2.883 22 T HA 0.302 4.652 4.350 0.000 0.000 0.296 22 T C -0.721 173.909 174.700 -0.117 0.000 1.117 22 T CA -0.640 61.390 62.100 -0.116 0.000 1.006 22 T CB 1.673 70.538 68.868 -0.006 0.000 1.191 22 T HN 0.878 nan 8.240 nan 0.000 0.508 23 D N 1.098 121.457 120.400 -0.069 0.000 2.399 23 D HA 0.231 4.871 4.640 0.000 0.000 0.241 23 D C 1.265 177.545 176.300 -0.033 0.000 1.133 23 D CA 0.321 54.290 54.000 -0.051 0.000 0.890 23 D CB 1.556 42.342 40.800 -0.023 0.000 1.201 23 D HN 0.657 nan 8.370 nan 0.000 0.432 24 A N 4.822 127.623 122.820 -0.031 0.000 1.930 24 A HA -0.148 4.172 4.320 0.000 0.000 0.217 24 A C 1.867 179.446 177.584 -0.009 0.000 1.175 24 A CA 0.942 52.967 52.037 -0.021 0.000 0.627 24 A CB -0.118 18.870 19.000 -0.020 0.000 0.815 24 A HN 0.674 nan 8.150 nan 0.000 0.443 25 R N -0.417 120.080 120.500 -0.005 0.000 2.404 25 R HA 0.131 4.471 4.340 0.000 0.000 0.236 25 R C 0.373 176.676 176.300 0.005 0.000 1.044 25 R CA -0.164 55.937 56.100 0.001 0.000 1.133 25 R CB -0.003 30.298 30.300 0.002 0.000 1.142 25 R HN 0.283 nan 8.270 nan 0.000 0.512 26 R N 1.767 122.271 120.500 0.008 0.000 2.524 26 R HA 0.205 4.545 4.340 0.000 0.000 0.236 26 R C 0.490 176.801 176.300 0.018 0.000 1.240 26 R CA -0.304 55.805 56.100 0.015 0.000 1.111 26 R CB 0.450 30.764 30.300 0.024 0.000 1.436 26 R HN 0.083 nan 8.270 nan 0.000 0.573 27 K N -0.007 120.407 120.400 0.023 0.000 2.106 27 K HA 0.262 4.582 4.320 0.000 0.000 0.246 27 K C 0.881 177.502 176.600 0.034 0.000 0.987 27 K CA -0.575 55.727 56.287 0.025 0.000 0.904 27 K CB 1.412 33.926 32.500 0.024 0.000 1.071 27 K HN 0.385 nan 8.250 nan 0.000 0.453 28 R N 0.279 120.799 120.500 0.033 0.000 2.134 28 R HA -0.203 4.137 4.340 0.000 0.000 0.248 28 R C 0.111 176.438 176.300 0.045 0.000 1.143 28 R CA 2.609 58.730 56.100 0.035 0.000 0.957 28 R CB -0.087 30.233 30.300 0.032 0.000 0.867 28 R HN 0.737 nan 8.270 nan 0.000 0.441 29 D N -0.849 119.590 120.400 0.065 0.000 2.501 29 D HA 0.199 4.839 4.640 0.000 0.000 0.226 29 D C 0.193 176.564 176.300 0.118 0.000 1.198 29 D CA 0.294 54.370 54.000 0.127 0.000 0.830 29 D CB 0.800 41.712 40.800 0.188 0.000 1.014 29 D HN 0.385 nan 8.370 nan 0.000 0.496 30 G N 0.300 109.139 108.800 0.066 0.000 2.486 30 G HA2 0.037 3.997 3.960 0.000 0.000 0.272 30 G HA3 0.037 3.997 3.960 0.000 0.000 0.272 30 G C 0.122 175.010 174.900 -0.020 0.000 1.426 30 G CA -0.640 44.475 45.100 0.025 0.000 1.058 30 G HN 0.102 nan 8.290 nan 0.000 0.531 31 K N 0.145 120.524 120.400 -0.035 0.000 2.472 31 K HA 0.111 4.431 4.320 0.000 0.000 0.280 31 K C -0.590 176.051 176.600 0.068 0.000 1.028 31 K CA 0.065 56.317 56.287 -0.058 0.000 1.045 31 K CB -0.163 32.328 32.500 -0.015 0.000 0.902 31 K HN 0.518 nan 8.250 nan 0.000 0.478 32 Y N 2.700 123.031 120.300 0.052 0.000 2.409 32 Y HA 0.325 4.875 4.550 0.000 0.000 0.339 32 Y C 0.889 176.799 175.900 0.016 0.000 1.033 32 Y CA -1.763 56.353 58.100 0.026 0.000 1.094 32 Y CB 0.723 39.209 38.460 0.043 0.000 1.210 32 Y HN 0.289 nan 8.280 nan 0.000 0.456 33 I N 0.705 121.374 120.570 0.164 0.000 2.502 33 I HA -0.158 4.012 4.170 0.000 0.000 0.258 33 I C 0.511 176.669 176.117 0.069 0.000 1.172 33 I CA 1.457 62.799 61.300 0.069 0.000 1.430 33 I CB -1.311 36.633 38.000 -0.093 0.000 1.086 33 I HN 0.897 nan 8.210 nan 0.000 0.440 34 E N 0.287 120.441 120.200 -0.077 0.000 3.546 34 E HA 0.059 4.409 4.350 0.000 0.000 0.348 34 E C -0.812 175.552 176.600 -0.393 0.000 1.092 34 E CA -0.413 55.919 56.400 -0.114 0.000 0.878 34 E CB 1.253 31.012 29.700 0.099 0.000 1.210 34 E HN 0.129 nan 8.360 nan 0.000 0.497 35 K N 4.527 124.667 120.400 -0.434 0.000 2.154 35 K HA 0.459 4.779 4.320 0.000 0.000 0.264 35 K C 0.644 177.171 176.600 -0.121 0.000 1.008 35 K CA -0.131 55.917 56.287 -0.398 0.000 0.937 35 K CB 0.524 32.894 32.500 -0.216 0.000 1.002 35 K HN 0.546 nan 8.250 nan 0.000 0.469 36 I N -0.777 119.745 120.570 -0.080 0.000 3.809 36 I HA 0.440 4.610 4.170 0.000 0.000 0.325 36 I C -0.096 175.995 176.117 -0.044 0.000 1.447 36 I CA -0.665 60.621 61.300 -0.023 0.000 1.027 36 I CB 0.982 38.996 38.000 0.023 0.000 1.567 36 I HN 0.713 nan 8.210 nan 0.000 0.616 37 G N 1.533 110.316 108.800 -0.029 0.000 2.347 37 G HA2 0.383 4.343 3.960 0.000 0.000 0.303 37 G HA3 0.383 4.343 3.960 0.000 0.000 0.303 37 G C -1.962 172.967 174.900 0.048 0.000 1.481 37 G CA -0.487 44.557 45.100 -0.092 0.000 0.914 37 G HN 0.382 nan 8.290 nan 0.000 0.638 38 Y N -1.179 119.167 120.300 0.077 0.000 2.576 38 Y HA 0.885 5.435 4.550 0.000 0.000 0.346 38 Y C -1.309 174.688 175.900 0.161 0.000 1.018 38 Y CA -2.479 55.699 58.100 0.131 0.000 1.050 38 Y CB 1.977 40.525 38.460 0.146 0.000 1.280 38 Y HN 1.007 nan 8.280 nan 0.000 0.474 39 Y N 1.696 122.173 120.300 0.294 0.000 2.396 39 Y HA 0.446 4.996 4.550 -0.000 0.000 0.332 39 Y C -1.803 174.183 175.900 0.143 0.000 1.034 39 Y CA -1.614 56.585 58.100 0.164 0.000 1.057 39 Y CB 1.827 40.329 38.460 0.071 0.000 1.220 39 Y HN 0.844 nan 8.280 nan 0.000 0.440 40 D N 8.882 128.909 120.400 -0.621 0.000 2.485 40 D HA 0.329 4.969 4.640 0.000 0.000 0.229 40 D C -1.836 174.010 176.300 -0.756 0.000 1.101 40 D CA -2.554 51.075 54.000 -0.618 0.000 0.906 40 D CB 1.530 42.176 40.800 -0.256 0.000 1.019 40 D HN 0.373 nan 8.370 nan 0.000 0.516 41 P HA -0.177 nan 4.420 nan 0.000 0.218 41 P C 0.797 178.044 177.300 -0.088 0.000 1.146 41 P CA 0.846 63.751 63.100 -0.325 0.000 0.813 41 P CB 0.352 32.138 31.700 0.143 0.000 0.778 42 R N -0.303 120.144 120.500 -0.089 0.000 2.317 42 R HA 0.084 4.424 4.340 0.000 0.000 0.208 42 R C 0.359 176.595 176.300 -0.106 0.000 0.914 42 R CA -0.128 55.939 56.100 -0.056 0.000 1.060 42 R CB -0.333 29.968 30.300 0.001 0.000 1.015 42 R HN 0.030 nan 8.270 nan 0.000 0.498 43 K N 0.886 121.220 120.400 -0.111 0.000 3.311 43 K HA -0.142 4.178 4.320 0.000 0.000 0.270 43 K C -0.058 176.492 176.600 -0.083 0.000 0.927 43 K CA 1.341 57.536 56.287 -0.153 0.000 0.706 43 K CB -2.225 29.841 32.500 -0.722 0.000 1.418 43 K HN 0.363 nan 8.250 nan 0.000 0.459 44 T N -2.386 112.178 114.554 0.016 0.000 3.268 44 T HA 0.337 4.687 4.350 0.000 0.000 0.244 44 T C 0.106 174.851 174.700 0.075 0.000 0.915 44 T CA 0.022 62.143 62.100 0.034 0.000 0.935 44 T CB 0.532 69.435 68.868 0.057 0.000 1.110 44 T HN 0.370 nan 8.240 nan 0.000 0.573 45 T N 0.914 115.526 114.554 0.097 0.000 3.094 45 T HA 0.299 4.649 4.350 0.000 0.000 0.373 45 T C -2.283 172.524 174.700 0.178 0.000 1.806 45 T CA -0.882 61.291 62.100 0.121 0.000 1.107 45 T CB 1.527 70.477 68.868 0.137 0.000 1.632 45 T HN -0.129 nan 8.240 nan 0.000 0.488 46 P HA -0.081 nan 4.420 nan 0.000 0.218 46 P C 0.053 177.534 177.300 0.302 0.000 1.154 46 P CA 1.328 64.543 63.100 0.192 0.000 0.872 46 P CB 0.074 31.852 31.700 0.131 0.000 0.790 47 D N -0.149 120.408 120.400 0.262 0.000 2.505 47 D HA 0.056 4.696 4.640 0.000 0.000 0.242 47 D C 0.896 177.374 176.300 0.298 0.000 1.136 47 D CA -0.364 53.781 54.000 0.242 0.000 0.954 47 D CB -0.081 40.844 40.800 0.209 0.000 1.002 47 D HN 0.378 nan 8.370 nan 0.000 0.512 48 W N 2.517 123.884 121.300 0.112 0.000 3.256 48 W HA 0.303 4.963 4.660 -0.000 0.000 0.269 48 W C -0.382 176.199 176.519 0.104 0.000 1.310 48 W CA -0.422 56.960 57.345 0.061 0.000 1.673 48 W CB -0.317 29.131 29.460 -0.020 0.000 1.115 48 W HN 0.085 nan 8.180 nan 0.000 0.686 49 L N 1.012 122.043 121.223 -0.320 0.000 2.751 49 L HA 0.444 4.784 4.340 0.000 0.000 0.261 49 L C -1.063 175.550 176.870 -0.428 0.000 0.927 49 L CA -0.765 53.887 54.840 -0.313 0.000 0.968 49 L CB 1.371 43.186 42.059 -0.406 0.000 1.432 49 L HN -0.101 nan 8.230 nan 0.000 0.439 50 K N 3.464 123.487 120.400 -0.629 0.000 2.350 50 K HA 0.969 5.289 4.320 0.000 0.000 0.241 50 K C -1.849 174.488 176.600 -0.437 0.000 0.994 50 K CA -0.733 55.206 56.287 -0.580 0.000 0.839 50 K CB 2.376 34.378 32.500 -0.829 0.000 1.244 50 K HN 0.496 nan 8.250 nan 0.000 0.443 51 V N 1.525 121.267 119.914 -0.285 0.000 2.966 51 V HA 0.056 4.176 4.120 0.000 0.000 0.288 51 V C -1.436 174.577 176.094 -0.135 0.000 1.380 51 V CA -1.091 61.093 62.300 -0.194 0.000 0.966 51 V CB 1.784 33.508 31.823 -0.165 0.000 1.115 51 V HN 0.882 nan 8.190 nan 0.000 0.436 52 D N 3.148 123.491 120.400 -0.096 0.000 2.470 52 D HA 0.206 4.846 4.640 0.000 0.000 0.226 52 D C 1.279 177.544 176.300 -0.058 0.000 1.196 52 D CA 0.328 54.290 54.000 -0.063 0.000 0.979 52 D CB 1.290 42.069 40.800 -0.035 0.000 1.059 52 D HN 0.503 nan 8.370 nan 0.000 0.515 53 V N 2.263 122.134 119.914 -0.072 0.000 2.231 53 V HA -0.277 3.843 4.120 0.000 0.000 0.250 53 V C 1.997 178.054 176.094 -0.061 0.000 1.058 53 V CA 1.376 63.628 62.300 -0.080 0.000 1.022 53 V CB -0.639 31.138 31.823 -0.077 0.000 0.640 53 V HN 0.321 nan 8.190 nan 0.000 0.445 54 E N 0.437 120.606 120.200 -0.052 0.000 2.082 54 E HA -0.266 4.084 4.350 0.000 0.000 0.215 54 E C 2.387 178.963 176.600 -0.039 0.000 1.048 54 E CA 2.354 58.726 56.400 -0.047 0.000 0.869 54 E CB -0.542 29.126 29.700 -0.053 0.000 0.773 54 E HN 0.591 nan 8.360 nan 0.000 0.466 55 R N 0.076 120.553 120.500 -0.038 0.000 2.075 55 R HA -0.052 4.288 4.340 0.000 0.000 0.230 55 R C 2.400 178.747 176.300 0.079 0.000 1.140 55 R CA 1.326 57.410 56.100 -0.028 0.000 0.928 55 R CB -1.461 28.837 30.300 -0.004 0.000 0.834 55 R HN 0.284 nan 8.270 nan 0.000 0.429 56 A N 1.875 124.758 122.820 0.105 0.000 1.969 56 A HA -0.308 4.012 4.320 0.000 0.000 0.223 56 A C 2.303 179.926 177.584 0.065 0.000 1.218 56 A CA 2.396 54.501 52.037 0.114 0.000 0.667 56 A CB -0.571 18.419 19.000 -0.016 0.000 0.826 56 A HN 0.381 nan 8.150 nan 0.000 0.472 57 R N -2.641 117.854 120.500 -0.009 0.000 2.062 57 R HA -0.081 4.259 4.340 0.000 0.000 0.229 57 R C 2.250 178.536 176.300 -0.024 0.000 1.128 57 R CA 1.396 57.464 56.100 -0.055 0.000 0.960 57 R CB -0.722 29.530 30.300 -0.079 0.000 0.855 57 R HN 0.708 nan 8.270 nan 0.000 0.432 58 Y N 0.793 121.005 120.300 -0.146 0.000 2.030 58 Y HA -0.357 4.193 4.550 -0.000 0.000 0.272 58 Y C 1.948 177.738 175.900 -0.183 0.000 1.185 58 Y CA 1.675 59.639 58.100 -0.227 0.000 1.120 58 Y CB -0.713 37.514 38.460 -0.388 0.000 0.955 58 Y HN 0.085 nan 8.280 nan 0.000 0.495 59 W N 0.380 121.690 121.300 0.016 0.000 2.315 59 W HA -0.282 4.378 4.660 0.000 0.000 0.323 59 W C 2.509 178.925 176.519 -0.171 0.000 1.233 59 W CA 1.449 58.745 57.345 -0.081 0.000 1.267 59 W CB -0.773 28.720 29.460 0.056 0.000 1.160 59 W HN 0.107 nan 8.180 nan 0.000 0.474 60 L N 0.489 121.786 121.223 0.124 0.000 2.189 60 L HA -0.235 4.105 4.340 0.000 0.000 0.214 60 L C 2.308 179.160 176.870 -0.031 0.000 1.097 60 L CA 1.548 56.410 54.840 0.036 0.000 0.764 60 L CB -0.810 41.244 42.059 -0.008 0.000 0.900 60 L HN 0.015 nan 8.230 nan 0.000 0.436 61 S N -1.048 114.578 115.700 -0.124 0.000 2.763 61 S HA 0.109 4.579 4.470 0.000 0.000 0.237 61 S C 0.801 175.267 174.600 -0.223 0.000 0.966 61 S CA 0.219 58.317 58.200 -0.170 0.000 1.017 61 S CB -0.131 62.944 63.200 -0.209 0.000 0.780 61 S HN 0.247 nan 8.310 nan 0.000 0.476 62 V N -4.400 115.419 119.914 -0.158 0.000 3.440 62 V HA 0.687 4.807 4.120 0.000 0.000 0.301 62 V C 1.023 177.116 176.094 -0.002 0.000 1.555 62 V CA -0.283 61.946 62.300 -0.118 0.000 1.095 62 V CB -0.438 31.308 31.823 -0.127 0.000 0.936 62 V HN 0.687 nan 8.190 nan 0.000 0.452 63 G N 0.569 109.373 108.800 0.006 0.000 2.135 63 G HA2 0.139 4.099 3.960 0.000 0.000 0.183 63 G HA3 0.139 4.099 3.960 0.000 0.000 0.183 63 G C 0.302 175.226 174.900 0.040 0.000 1.004 63 G CA 0.074 45.188 45.100 0.023 0.000 0.677 63 G HN 1.665 nan 8.290 nan 0.000 0.512 64 A N -0.025 122.835 122.820 0.066 0.000 2.462 64 A HA 0.598 4.918 4.320 0.000 0.000 0.243 64 A C 0.528 178.127 177.584 0.026 0.000 1.076 64 A CA 0.467 52.535 52.037 0.052 0.000 0.773 64 A CB 0.343 19.400 19.000 0.096 0.000 1.010 64 A HN 0.357 nan 8.150 nan 0.000 0.493 65 Q N 2.644 122.443 119.800 -0.001 0.000 2.607 65 Q HA 0.286 4.626 4.340 0.000 0.000 0.247 65 Q C -2.595 173.399 176.000 -0.009 0.000 1.033 65 Q CA -1.850 53.954 55.803 0.001 0.000 0.769 65 Q CB 1.286 30.020 28.738 -0.007 0.000 1.169 65 Q HN 0.594 nan 8.270 nan 0.000 0.508 66 P HA -0.030 nan 4.420 nan 0.000 0.268 66 P C -0.070 177.222 177.300 -0.014 0.000 1.208 66 P CA 0.107 63.207 63.100 -0.000 0.000 0.777 66 P CB 0.762 32.492 31.700 0.050 0.000 0.875 67 T N 1.442 115.976 114.554 -0.034 0.000 2.802 67 T HA 0.006 4.356 4.350 0.000 0.000 0.305 67 T C 1.325 175.998 174.700 -0.045 0.000 1.053 67 T CA -0.141 61.933 62.100 -0.043 0.000 1.058 67 T CB 0.195 69.027 68.868 -0.059 0.000 0.988 67 T HN 0.416 nan 8.240 nan 0.000 0.539 68 D N 0.829 121.199 120.400 -0.050 0.000 2.097 68 D HA -0.099 4.541 4.640 0.000 0.000 0.195 68 D C 2.223 178.477 176.300 -0.075 0.000 0.989 68 D CA 1.417 55.383 54.000 -0.057 0.000 0.827 68 D CB -0.274 40.494 40.800 -0.053 0.000 0.966 68 D HN 0.619 nan 8.370 nan 0.000 0.456 69 T N -0.472 114.028 114.554 -0.089 0.000 3.113 69 T HA 0.082 4.432 4.350 0.000 0.000 0.263 69 T C 1.532 176.129 174.700 -0.172 0.000 1.143 69 T CA 1.119 63.143 62.100 -0.128 0.000 1.090 69 T CB 0.024 68.808 68.868 -0.139 0.000 0.922 69 T HN 0.113 nan 8.240 nan 0.000 0.521 70 A N 1.409 124.152 122.820 -0.128 0.000 1.850 70 A HA 0.183 4.503 4.320 0.000 0.000 0.212 70 A C 2.307 179.853 177.584 -0.063 0.000 1.208 70 A CA 1.195 53.159 52.037 -0.121 0.000 0.609 70 A CB -0.674 18.278 19.000 -0.079 0.000 0.860 70 A HN 0.527 nan 8.150 nan 0.000 0.448 71 R N -0.107 120.389 120.500 -0.005 0.000 2.097 71 R HA -0.231 4.109 4.340 0.000 0.000 0.236 71 R C 2.414 178.739 176.300 0.043 0.000 1.135 71 R CA 2.074 58.231 56.100 0.095 0.000 0.934 71 R CB -0.480 29.827 30.300 0.011 0.000 0.846 71 R HN 0.494 nan 8.270 nan 0.000 0.431 72 R N 0.376 120.842 120.500 -0.058 0.000 2.190 72 R HA -0.224 4.116 4.340 0.000 0.000 0.255 72 R C 2.192 178.454 176.300 -0.064 0.000 1.143 72 R CA 2.327 58.384 56.100 -0.073 0.000 0.965 72 R CB -0.440 29.802 30.300 -0.097 0.000 0.889 72 R HN 0.430 nan 8.270 nan 0.000 0.448 73 L N 0.089 121.240 121.223 -0.121 0.000 2.209 73 L HA -0.067 4.273 4.340 0.000 0.000 0.207 73 L C 2.505 179.321 176.870 -0.090 0.000 1.094 73 L CA 0.321 55.057 54.840 -0.173 0.000 0.790 73 L CB -0.149 41.693 42.059 -0.362 0.000 0.932 73 L HN 0.272 nan 8.230 nan 0.000 0.447 74 L N -0.260 120.954 121.223 -0.016 0.000 2.012 74 L HA -0.291 4.049 4.340 0.000 0.000 0.210 74 L C 2.893 179.826 176.870 0.105 0.000 1.073 74 L CA 1.450 56.304 54.840 0.023 0.000 0.748 74 L CB -0.347 41.763 42.059 0.086 0.000 0.891 74 L HN 0.249 nan 8.230 nan 0.000 0.431 75 R N -0.177 120.503 120.500 0.300 0.000 2.088 75 R HA -0.270 4.070 4.340 0.000 0.000 0.232 75 R C 2.253 178.623 176.300 0.116 0.000 1.136 75 R CA 2.130 58.432 56.100 0.337 0.000 0.926 75 R CB -0.471 29.922 30.300 0.154 0.000 0.837 75 R HN 0.378 nan 8.270 nan 0.000 0.429 76 Q N -0.448 119.375 119.800 0.038 0.000 2.528 76 Q HA -0.191 4.149 4.340 0.000 0.000 0.217 76 Q C 1.425 177.391 176.000 -0.057 0.000 0.988 76 Q CA 1.352 57.150 55.803 -0.009 0.000 0.900 76 Q CB 0.000 28.724 28.738 -0.024 0.000 0.947 76 Q HN 0.515 nan 8.270 nan 0.000 0.502 77 A N -0.644 122.139 122.820 -0.063 0.000 1.903 77 A HA 0.245 4.565 4.320 0.000 0.000 0.213 77 A C 1.624 179.174 177.584 -0.056 0.000 1.185 77 A CA 1.184 53.164 52.037 -0.094 0.000 0.628 77 A CB -0.038 18.894 19.000 -0.113 0.000 0.830 77 A HN 0.591 nan 8.150 nan 0.000 0.446 78 G N -2.204 106.584 108.800 -0.020 0.000 2.174 78 G HA2 -0.107 3.853 3.960 0.000 0.000 0.140 78 G HA3 -0.107 3.853 3.960 0.000 0.000 0.140 78 G C 0.692 175.576 174.900 -0.027 0.000 1.031 78 G CA 0.304 45.401 45.100 -0.004 0.000 0.728 78 G HN 0.502 nan 8.290 nan 0.000 0.496 79 V N 0.017 119.882 119.914 -0.082 0.000 2.407 79 V HA -0.048 4.072 4.120 0.000 0.000 0.248 79 V C 2.312 178.222 176.094 -0.306 0.000 1.055 79 V CA 2.422 64.575 62.300 -0.246 0.000 1.049 79 V CB -0.629 30.946 31.823 -0.415 0.000 0.662 79 V HN 0.407 nan 8.190 nan 0.000 0.455 80 F N -0.667 119.267 119.950 -0.027 0.000 2.387 80 F HA 0.221 4.748 4.527 -0.000 0.000 0.294 80 F C 1.479 177.267 175.800 -0.019 0.000 1.093 80 F CA -0.139 57.848 58.000 -0.022 0.000 1.420 80 F CB -0.179 38.806 39.000 -0.024 0.000 1.086 80 F HN -0.104 nan 8.300 nan 0.000 0.531 81 R N 2.634 123.230 120.500 0.159 0.000 2.494 81 R HA -0.106 4.234 4.340 0.000 0.000 0.291 81 R C 1.149 177.478 176.300 0.049 0.000 0.953 81 R CA 0.228 56.378 56.100 0.083 0.000 1.098 81 R CB 0.336 30.666 30.300 0.051 0.000 0.911 81 R HN 0.215 nan 8.270 nan 0.000 0.407 82 Q N 4.097 123.922 119.800 0.041 0.000 2.198 82 Q HA 0.054 4.394 4.340 0.000 0.000 0.209 82 Q C -0.565 175.443 176.000 0.013 0.000 0.848 82 Q CA -0.136 55.681 55.803 0.024 0.000 0.974 82 Q CB 0.290 29.045 28.738 0.027 0.000 1.115 82 Q HN 0.615 nan 8.270 nan 0.000 0.494 83 E N 0.000 120.207 120.200 0.012 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.404 56.400 0.007 0.000 0.976 83 E CB 0.000 29.702 29.700 0.003 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440