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 2xzm_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MNSGRANQRS KPMTGLINDK KEKIDAYLPR KCDWSNKLIF SNDQSSVQIA DATA SEQUENCE IAEVGENGQA TGSKTNVVLC GSVRSKGEAH IALENILRER GLYPIQE 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 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 N N 0.685 119.363 118.700 -0.036 0.000 2.139 2 N HA -0.295 4.445 4.740 0.000 0.000 0.199 2 N C 1.235 176.728 175.510 -0.028 0.000 1.003 2 N CA 2.285 55.311 53.050 -0.040 0.000 0.892 2 N CB -0.594 37.871 38.487 -0.036 0.000 1.039 2 N HN 0.677 nan 8.380 nan 0.000 0.461 3 S N 0.021 115.710 115.700 -0.020 0.000 2.093 3 S HA -0.350 4.120 4.470 0.000 0.000 0.478 3 S C 2.188 176.782 174.600 -0.010 0.000 0.965 3 S CA 1.868 60.060 58.200 -0.012 0.000 2.887 3 S CB -1.808 61.387 63.200 -0.008 0.000 2.067 3 S HN 0.645 nan 8.310 nan 0.000 0.521 4 G N 1.863 110.659 108.800 -0.006 0.000 2.469 4 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 4 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 4 G C 1.559 176.458 174.900 -0.003 0.000 1.136 4 G CA 1.051 46.151 45.100 -0.000 0.000 0.759 4 G HN 0.591 nan 8.290 nan 0.000 0.562 5 R N 0.538 121.030 120.500 -0.013 0.000 2.080 5 R HA -0.092 4.248 4.340 0.000 0.000 0.236 5 R C 3.045 179.334 176.300 -0.019 0.000 1.137 5 R CA 1.414 57.501 56.100 -0.022 0.000 0.943 5 R CB -0.743 29.524 30.300 -0.054 0.000 0.846 5 R HN 0.369 nan 8.270 nan 0.000 0.431 6 A N 1.660 124.467 122.820 -0.021 0.000 1.933 6 A HA -0.195 4.125 4.320 0.000 0.000 0.218 6 A C 1.678 179.256 177.584 -0.009 0.000 1.175 6 A CA 1.810 53.836 52.037 -0.017 0.000 0.628 6 A CB -0.690 18.300 19.000 -0.017 0.000 0.814 6 A HN 0.516 nan 8.150 nan 0.000 0.444 7 N N -0.036 118.660 118.700 -0.006 0.000 2.396 7 N HA -0.134 4.606 4.740 0.000 0.000 0.180 7 N C 1.854 177.364 175.510 0.001 0.000 1.028 7 N CA 1.026 54.074 53.050 -0.003 0.000 0.893 7 N CB -0.163 38.322 38.487 -0.002 0.000 0.967 7 N HN 0.856 nan 8.380 nan 0.000 0.440 8 Q N 0.994 120.796 119.800 0.003 0.000 2.212 8 Q HA 0.063 4.403 4.340 0.000 0.000 0.199 8 Q C 1.658 177.662 176.000 0.007 0.000 0.950 8 Q CA 0.588 56.396 55.803 0.008 0.000 0.863 8 Q CB 0.008 28.757 28.738 0.017 0.000 0.944 8 Q HN 0.269 nan 8.270 nan 0.000 0.465 9 R N 1.004 121.506 120.500 0.005 0.000 2.200 9 R HA 0.031 4.371 4.340 0.000 0.000 0.208 9 R C 2.367 178.667 176.300 0.001 0.000 1.033 9 R CA 0.695 56.798 56.100 0.004 0.000 1.000 9 R CB -0.128 30.173 30.300 0.002 0.000 0.906 9 R HN 0.316 nan 8.270 nan 0.000 0.462 10 S N 1.352 117.051 115.700 -0.001 0.000 2.402 10 S HA -0.274 4.196 4.470 0.000 0.000 0.281 10 S C 0.730 175.329 174.600 -0.002 0.000 1.097 10 S CA 1.577 59.776 58.200 -0.002 0.000 1.368 10 S CB -0.047 63.152 63.200 -0.002 0.000 1.255 10 S HN 0.245 nan 8.310 nan 0.000 0.450 11 K N 1.966 122.365 120.400 -0.002 0.000 2.148 11 K HA 0.481 4.801 4.320 0.000 0.000 0.239 11 K C -2.375 174.224 176.600 -0.003 0.000 1.018 11 K CA -1.790 54.495 56.287 -0.002 0.000 0.923 11 K CB 0.125 32.623 32.500 -0.003 0.000 1.117 11 K HN 0.396 nan 8.250 nan 0.000 0.477 12 P HA 0.042 nan 4.420 nan 0.000 0.275 12 P C -1.102 176.193 177.300 -0.008 0.000 1.228 12 P CA -0.252 62.845 63.100 -0.005 0.000 0.786 12 P CB 0.722 32.419 31.700 -0.004 0.000 0.927 13 M N 2.070 121.663 119.600 -0.011 0.000 2.120 13 M HA 0.253 4.733 4.480 0.000 0.000 0.354 13 M C -1.004 175.282 176.300 -0.024 0.000 1.287 13 M CA 0.462 55.752 55.300 -0.018 0.000 1.103 13 M CB 0.215 32.803 32.600 -0.021 0.000 1.623 13 M HN 0.237 nan 8.290 nan 0.000 0.471 14 T N 4.306 118.845 114.554 -0.027 0.000 2.949 14 T HA 0.506 4.856 4.350 0.000 0.000 0.300 14 T C -0.065 174.613 174.700 -0.036 0.000 0.988 14 T CA -0.583 61.500 62.100 -0.029 0.000 0.993 14 T CB 1.361 70.217 68.868 -0.020 0.000 0.984 14 T HN 0.887 nan 8.240 nan 0.000 0.442 15 G N 2.307 111.077 108.800 -0.050 0.000 2.483 15 G HA2 0.447 4.407 3.960 0.000 0.000 0.248 15 G HA3 0.447 4.407 3.960 0.000 0.000 0.248 15 G C 0.100 174.976 174.900 -0.040 0.000 1.248 15 G CA -0.538 44.528 45.100 -0.056 0.000 0.838 15 G HN 0.765 nan 8.290 nan 0.000 0.566 16 L N 0.735 121.936 121.223 -0.037 0.000 4.468 16 L HA -0.214 4.126 4.340 0.000 0.000 0.552 16 L C 0.263 177.121 176.870 -0.020 0.000 0.901 16 L CA 0.668 55.492 54.840 -0.027 0.000 0.566 16 L CB -0.672 41.371 42.059 -0.027 0.000 0.683 16 L HN 0.362 nan 8.230 nan 0.000 1.080 17 I N 4.713 125.273 120.570 -0.016 0.000 2.354 17 I HA 0.360 4.530 4.170 0.000 0.000 0.292 17 I C 0.487 176.598 176.117 -0.009 0.000 0.989 17 I CA -0.808 60.484 61.300 -0.012 0.000 1.188 17 I CB 1.190 39.183 38.000 -0.011 0.000 1.342 17 I HN 0.659 nan 8.210 nan 0.000 0.457 18 N N 4.388 123.084 118.700 -0.007 0.000 2.448 18 N HA 0.156 4.896 4.740 0.000 0.000 0.274 18 N C 0.267 175.775 175.510 -0.005 0.000 1.239 18 N CA -0.512 52.535 53.050 -0.006 0.000 0.982 18 N CB 0.741 39.226 38.487 -0.005 0.000 1.199 18 N HN 0.474 nan 8.380 nan 0.000 0.576 19 D N 0.091 120.488 120.400 -0.004 0.000 2.149 19 D HA -0.153 4.487 4.640 0.000 0.000 0.194 19 D C 0.547 176.845 176.300 -0.003 0.000 1.001 19 D CA 1.454 55.452 54.000 -0.003 0.000 0.849 19 D CB 0.031 40.830 40.800 -0.003 0.000 0.939 19 D HN 0.478 nan 8.370 nan 0.000 0.449 20 K N 1.371 121.769 120.400 -0.002 0.000 2.706 20 K HA 0.006 4.326 4.320 0.000 0.000 0.217 20 K C 0.482 177.080 176.600 -0.002 0.000 1.019 20 K CA -0.132 56.154 56.287 -0.002 0.000 1.181 20 K CB -0.087 32.412 32.500 -0.001 0.000 0.940 20 K HN 0.070 nan 8.250 nan 0.000 0.491 21 K N 0.769 121.167 120.400 -0.003 0.000 2.938 21 K HA -0.222 4.098 4.320 0.000 0.000 0.250 21 K C -0.580 176.018 176.600 -0.003 0.000 0.939 21 K CA 0.993 57.278 56.287 -0.004 0.000 0.694 21 K CB -1.454 31.044 32.500 -0.003 0.000 1.267 21 K HN 0.547 nan 8.250 nan 0.000 0.483 22 E N 0.540 120.739 120.200 -0.003 0.000 2.242 22 E HA 0.251 4.601 4.350 0.000 0.000 0.275 22 E C -0.124 176.474 176.600 -0.004 0.000 1.002 22 E CA -0.686 55.713 56.400 -0.002 0.000 0.841 22 E CB 1.233 30.932 29.700 -0.001 0.000 1.109 22 E HN 0.013 nan 8.360 nan 0.000 0.394 23 K N 1.966 122.364 120.400 -0.004 0.000 2.174 23 K HA 0.308 4.628 4.320 0.000 0.000 0.275 23 K C 0.425 177.023 176.600 -0.003 0.000 1.015 23 K CA 0.000 56.283 56.287 -0.007 0.000 0.933 23 K CB 0.878 33.374 32.500 -0.006 0.000 1.025 23 K HN 0.489 nan 8.250 nan 0.000 0.463 24 I N -0.476 120.090 120.570 -0.007 0.000 4.398 24 I HA -0.020 4.150 4.170 0.000 0.000 0.310 24 I C -0.032 176.086 176.117 0.003 0.000 1.232 24 I CA -0.246 61.054 61.300 -0.001 0.000 1.312 24 I CB 0.309 38.308 38.000 -0.003 0.000 1.347 24 I HN 0.522 nan 8.210 nan 0.000 0.454 25 D N 3.688 124.079 120.400 -0.014 0.000 2.660 25 D HA -0.036 4.604 4.640 0.000 0.000 0.253 25 D C 1.409 177.722 176.300 0.021 0.000 1.256 25 D CA 0.704 54.690 54.000 -0.023 0.000 0.914 25 D CB 1.226 41.975 40.800 -0.084 0.000 1.137 25 D HN 0.316 nan 8.370 nan 0.000 0.542 26 A N 4.045 126.914 122.820 0.081 0.000 2.054 26 A HA -0.236 4.084 4.320 0.000 0.000 0.225 26 A C 0.619 178.357 177.584 0.256 0.000 1.209 26 A CA 1.835 53.967 52.037 0.157 0.000 0.678 26 A CB -0.588 18.528 19.000 0.193 0.000 0.823 26 A HN 0.740 nan 8.150 nan 0.000 0.484 27 Y N -5.210 115.081 120.300 -0.014 0.000 2.620 27 Y HA 0.594 5.144 4.550 -0.000 0.000 0.331 27 Y C -1.339 174.553 175.900 -0.013 0.000 1.173 27 Y CA -2.118 55.975 58.100 -0.011 0.000 1.076 27 Y CB 0.311 38.766 38.460 -0.010 0.000 1.336 27 Y HN -0.042 nan 8.280 nan 0.000 0.459 28 L N 5.679 126.795 121.223 -0.178 0.000 2.259 28 L HA 0.436 4.776 4.340 0.000 0.000 0.288 28 L C -1.970 174.749 176.870 -0.253 0.000 1.051 28 L CA -1.703 52.977 54.840 -0.266 0.000 0.824 28 L CB 1.108 43.103 42.059 -0.107 0.000 1.206 28 L HN 0.568 nan 8.230 nan 0.000 0.429 29 P HA 0.077 nan 4.420 nan 0.000 0.268 29 P C -0.519 176.758 177.300 -0.039 0.000 1.208 29 P CA -0.259 62.728 63.100 -0.188 0.000 0.777 29 P CB 0.752 32.296 31.700 -0.260 0.000 0.875 30 R N 1.371 121.897 120.500 0.043 0.000 2.594 30 R HA 0.275 4.615 4.340 0.000 0.000 0.272 30 R C 0.575 176.896 176.300 0.036 0.000 1.074 30 R CA -0.074 56.053 56.100 0.046 0.000 1.105 30 R CB 0.555 30.898 30.300 0.071 0.000 1.008 30 R HN 0.466 nan 8.270 nan 0.000 0.472 31 K N 1.589 122.009 120.400 0.034 0.000 2.292 31 K HA 0.171 4.491 4.320 0.000 0.000 0.257 31 K C -0.764 175.870 176.600 0.056 0.000 0.940 31 K CA -0.626 55.683 56.287 0.038 0.000 0.811 31 K CB 1.732 34.246 32.500 0.024 0.000 1.120 31 K HN 0.601 nan 8.250 nan 0.000 0.428 32 C N 4.587 123.925 119.300 0.064 0.000 2.633 32 C HA 0.040 4.500 4.460 0.000 0.000 0.415 32 C C 1.241 176.295 174.990 0.106 0.000 1.393 32 C CA -0.168 58.897 59.018 0.078 0.000 1.700 32 C CB -0.696 27.082 27.740 0.063 0.000 2.541 32 C HN 0.860 nan 8.230 nan 0.000 0.603 33 D N 2.864 123.337 120.400 0.122 0.000 2.149 33 D HA -0.092 4.548 4.640 0.000 0.000 0.201 33 D C 0.664 177.115 176.300 0.251 0.000 0.972 33 D CA 1.225 55.308 54.000 0.138 0.000 0.835 33 D CB -0.111 40.748 40.800 0.098 0.000 0.966 33 D HN 0.869 nan 8.370 nan 0.000 0.476 34 W N 1.435 122.733 121.300 -0.004 0.000 2.060 34 W HA 0.289 4.949 4.660 0.000 0.000 0.347 34 W C 0.406 176.921 176.519 -0.007 0.000 0.831 34 W CA -0.147 57.191 57.345 -0.011 0.000 1.590 34 W CB 0.192 29.639 29.460 -0.023 0.000 1.737 34 W HN -0.016 nan 8.180 nan 0.000 0.329 35 S N 0.995 116.946 115.700 0.418 0.000 3.070 35 S HA -0.186 4.284 4.470 0.000 0.000 0.092 35 S C 0.250 174.908 174.600 0.095 0.000 0.661 35 S CA 0.153 58.374 58.200 0.034 0.000 1.475 35 S CB -1.137 61.975 63.200 -0.147 0.000 0.895 35 S HN 0.480 nan 8.310 nan 0.000 0.321 36 N N 1.947 120.713 118.700 0.110 0.000 2.791 36 N HA -0.133 4.607 4.740 0.000 0.000 0.250 36 N C -0.536 175.001 175.510 0.046 0.000 1.082 36 N CA 1.391 54.488 53.050 0.079 0.000 0.680 36 N CB -1.038 37.499 38.487 0.083 0.000 0.918 36 N HN 0.990 nan 8.380 nan 0.000 0.555 37 K N 0.613 121.037 120.400 0.041 0.000 2.313 37 K HA 0.562 4.882 4.320 0.000 0.000 0.235 37 K C -0.240 176.391 176.600 0.051 0.000 1.035 37 K CA -0.669 55.642 56.287 0.040 0.000 0.868 37 K CB 1.036 33.556 32.500 0.034 0.000 1.232 37 K HN 0.163 nan 8.250 nan 0.000 0.459 38 L N 2.591 123.852 121.223 0.064 0.000 2.289 38 L HA 0.351 4.691 4.340 0.000 0.000 0.285 38 L C -0.228 176.723 176.870 0.135 0.000 1.049 38 L CA -1.134 53.739 54.840 0.054 0.000 0.804 38 L CB 1.100 43.151 42.059 -0.014 0.000 1.195 38 L HN 0.514 nan 8.230 nan 0.000 0.428 39 I N 3.306 123.949 120.570 0.121 0.000 2.322 39 I HA 0.146 4.316 4.170 0.000 0.000 0.292 39 I C 0.452 176.704 176.117 0.225 0.000 1.060 39 I CA 0.171 61.582 61.300 0.186 0.000 1.309 39 I CB -0.007 38.071 38.000 0.130 0.000 1.415 39 I HN 0.237 nan 8.210 nan 0.000 0.492 40 F N 3.522 123.501 119.950 0.049 0.000 2.743 40 F HA -0.157 4.370 4.527 0.000 0.000 0.287 40 F C 1.901 177.753 175.800 0.087 0.000 1.181 40 F CA 0.893 58.931 58.000 0.062 0.000 1.305 40 F CB 0.043 39.065 39.000 0.037 0.000 1.115 40 F HN 0.467 nan 8.300 nan 0.000 0.598 41 S N -0.756 115.075 115.700 0.218 0.000 2.511 41 S HA 0.041 4.511 4.470 0.000 0.000 0.214 41 S C 0.432 175.115 174.600 0.139 0.000 0.997 41 S CA 0.443 58.717 58.200 0.124 0.000 0.908 41 S CB -0.389 62.843 63.200 0.053 0.000 0.803 41 S HN 0.684 nan 8.310 nan 0.000 0.504 42 N N -0.052 118.795 118.700 0.245 0.000 2.471 42 N HA 0.052 4.792 4.740 0.000 0.000 0.270 42 N C -1.255 174.328 175.510 0.122 0.000 1.490 42 N CA -0.300 52.845 53.050 0.158 0.000 0.850 42 N CB 0.035 38.603 38.487 0.134 0.000 1.411 42 N HN -0.133 nan 8.380 nan 0.000 0.488 43 D N 1.658 122.154 120.400 0.160 0.000 2.367 43 D HA 0.018 4.658 4.640 0.000 0.000 0.255 43 D C 0.728 177.026 176.300 -0.002 0.000 1.300 43 D CA 0.360 54.366 54.000 0.011 0.000 0.959 43 D CB 0.844 41.698 40.800 0.091 0.000 1.064 43 D HN 0.385 nan 8.370 nan 0.000 0.509 44 Q N 1.428 121.207 119.800 -0.036 0.000 2.002 44 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 44 Q C 1.632 177.620 176.000 -0.019 0.000 0.988 44 Q CA 1.603 57.393 55.803 -0.022 0.000 0.843 44 Q CB -0.069 28.650 28.738 -0.032 0.000 0.908 44 Q HN 0.470 nan 8.270 nan 0.000 0.420 45 S N 0.684 116.362 115.700 -0.037 0.000 2.720 45 S HA 0.048 4.518 4.470 0.000 0.000 0.222 45 S C 0.598 175.188 174.600 -0.016 0.000 0.958 45 S CA -0.089 58.094 58.200 -0.028 0.000 0.943 45 S CB -0.180 62.995 63.200 -0.041 0.000 0.779 45 S HN 0.262 nan 8.310 nan 0.000 0.526 46 S N 0.831 116.528 115.700 -0.004 0.000 2.508 46 S HA 0.715 5.185 4.470 0.000 0.000 0.284 46 S C -0.503 174.113 174.600 0.026 0.000 1.192 46 S CA -0.720 57.489 58.200 0.015 0.000 1.070 46 S CB 1.664 64.885 63.200 0.034 0.000 1.004 46 S HN 0.214 nan 8.310 nan 0.000 0.493 47 V N 2.354 122.286 119.914 0.030 0.000 2.914 47 V HA 0.577 4.697 4.120 0.000 0.000 0.314 47 V C -1.249 174.870 176.094 0.040 0.000 1.084 47 V CA -0.775 61.545 62.300 0.033 0.000 0.963 47 V CB 2.125 33.965 31.823 0.028 0.000 1.025 47 V HN 1.063 nan 8.190 nan 0.000 0.432 48 Q N 4.391 124.214 119.800 0.039 0.000 2.357 48 Q HA 0.542 4.882 4.340 0.000 0.000 0.266 48 Q C -1.052 174.971 176.000 0.038 0.000 1.021 48 Q CA -0.464 55.364 55.803 0.041 0.000 0.784 48 Q CB 1.403 30.166 28.738 0.041 0.000 1.243 48 Q HN 0.778 nan 8.270 nan 0.000 0.465 49 I N 2.249 122.843 120.570 0.041 0.000 2.581 49 I HA 0.387 4.557 4.170 0.000 0.000 0.288 49 I C -0.070 176.069 176.117 0.036 0.000 1.047 49 I CA -0.409 60.914 61.300 0.039 0.000 1.374 49 I CB 1.470 39.496 38.000 0.044 0.000 1.423 49 I HN 0.626 nan 8.210 nan 0.000 0.549 50 A N 7.818 130.658 122.820 0.033 0.000 2.311 50 A HA 0.769 5.089 4.320 0.000 0.000 0.306 50 A C -0.654 176.948 177.584 0.030 0.000 1.189 50 A CA -0.449 51.606 52.037 0.029 0.000 0.791 50 A CB 0.409 19.424 19.000 0.025 0.000 1.172 50 A HN 0.610 nan 8.150 nan 0.000 0.481 51 I N 1.756 122.344 120.570 0.030 0.000 2.603 51 I HA 0.656 4.826 4.170 0.000 0.000 0.300 51 I C 0.580 176.711 176.117 0.025 0.000 1.017 51 I CA -0.749 60.570 61.300 0.031 0.000 1.098 51 I CB 2.172 40.195 38.000 0.038 0.000 1.279 51 I HN 0.637 nan 8.210 nan 0.000 0.437 52 A N 4.022 126.855 122.820 0.021 0.000 2.295 52 A HA 0.442 4.762 4.320 0.000 0.000 0.318 52 A C -0.343 177.249 177.584 0.013 0.000 1.134 52 A CA -0.471 51.575 52.037 0.016 0.000 0.827 52 A CB 0.933 19.941 19.000 0.013 0.000 1.136 52 A HN 0.796 nan 8.150 nan 0.000 0.493 53 E N 1.524 121.729 120.200 0.010 0.000 2.227 53 E HA 0.485 4.835 4.350 0.000 0.000 0.282 53 E C -1.086 175.516 176.600 0.003 0.000 1.015 53 E CA -0.379 56.025 56.400 0.007 0.000 0.823 53 E CB 0.924 30.628 29.700 0.006 0.000 1.081 53 E HN 0.396 nan 8.360 nan 0.000 0.396 54 V N 2.760 122.674 119.914 0.000 0.000 2.732 54 V HA 0.541 4.661 4.120 0.000 0.000 0.310 54 V C 0.575 176.667 176.094 -0.004 0.000 1.053 54 V CA -0.558 61.740 62.300 -0.002 0.000 0.957 54 V CB 1.843 33.663 31.823 -0.006 0.000 1.018 54 V HN 0.817 nan 8.190 nan 0.000 0.452 55 G N 0.866 109.664 108.800 -0.004 0.000 3.565 55 G HA2 0.402 4.362 3.960 0.000 0.000 0.346 55 G HA3 0.402 4.362 3.960 0.000 0.000 0.346 55 G C 0.247 175.144 174.900 -0.005 0.000 1.363 55 G CA -0.217 44.881 45.100 -0.004 0.000 1.134 55 G HN 0.677 nan 8.290 nan 0.000 0.471 56 E N 0.586 120.782 120.200 -0.007 0.000 2.552 56 E HA -0.216 4.134 4.350 0.000 0.000 0.250 56 E C 0.468 177.063 176.600 -0.007 0.000 1.291 56 E CA 1.115 57.510 56.400 -0.008 0.000 0.711 56 E CB -0.364 29.332 29.700 -0.007 0.000 1.275 56 E HN 0.704 nan 8.360 nan 0.000 0.413 57 N N -1.643 117.053 118.700 -0.007 0.000 2.193 57 N HA 0.139 4.879 4.740 0.000 0.000 0.236 57 N C 0.965 176.472 175.510 -0.006 0.000 1.347 57 N CA 0.558 53.605 53.050 -0.006 0.000 0.812 57 N CB 1.323 39.807 38.487 -0.005 0.000 1.297 57 N HN 0.233 nan 8.380 nan 0.000 0.499 58 G N 1.261 110.056 108.800 -0.007 0.000 2.199 58 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 58 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 58 G C 0.104 175.001 174.900 -0.005 0.000 0.982 58 G CA 0.394 45.490 45.100 -0.007 0.000 0.632 58 G HN 0.424 nan 8.290 nan 0.000 0.529 59 Q N 0.385 120.183 119.800 -0.004 0.000 2.317 59 Q HA 0.761 5.101 4.340 0.000 0.000 0.229 59 Q C 0.328 176.327 176.000 -0.001 0.000 0.984 59 Q CA 0.154 55.956 55.803 -0.002 0.000 0.911 59 Q CB 1.059 29.796 28.738 -0.001 0.000 1.217 59 Q HN 0.967 nan 8.270 nan 0.000 0.501 60 A N 0.724 123.545 122.820 0.000 0.000 2.325 60 A HA 0.675 4.995 4.320 0.000 0.000 0.333 60 A C -0.617 176.969 177.584 0.002 0.000 1.155 60 A CA -0.620 51.418 52.037 0.002 0.000 0.814 60 A CB 1.026 20.028 19.000 0.003 0.000 1.206 60 A HN 0.618 nan 8.150 nan 0.000 0.482 61 T N 0.993 115.549 114.554 0.003 0.000 2.859 61 T HA 0.493 4.843 4.350 0.000 0.000 0.281 61 T C 0.930 175.633 174.700 0.005 0.000 1.005 61 T CA 0.257 62.358 62.100 0.003 0.000 1.025 61 T CB 1.585 70.454 68.868 0.003 0.000 0.977 61 T HN 0.950 nan 8.240 nan 0.000 0.458 62 G N 2.088 110.891 108.800 0.005 0.000 2.991 62 G HA2 0.359 4.319 3.960 0.000 0.000 0.262 62 G HA3 0.359 4.319 3.960 0.000 0.000 0.262 62 G C -0.280 174.624 174.900 0.007 0.000 0.765 62 G CA -0.281 44.822 45.100 0.006 0.000 2.051 62 G HN 0.568 nan 8.290 nan 0.000 0.602 63 S N -0.183 115.521 115.700 0.007 0.000 2.603 63 S HA 0.469 4.939 4.470 0.000 0.000 0.274 63 S C -0.484 174.122 174.600 0.010 0.000 1.168 63 S CA -0.941 57.264 58.200 0.008 0.000 0.963 63 S CB 2.234 65.438 63.200 0.007 0.000 1.078 63 S HN 0.488 nan 8.310 nan 0.000 0.477 64 K N 1.057 121.464 120.400 0.012 0.000 2.328 64 K HA 0.786 5.106 4.320 0.000 0.000 0.246 64 K C -0.933 175.677 176.600 0.016 0.000 0.955 64 K CA -0.924 55.372 56.287 0.015 0.000 0.817 64 K CB 1.920 34.430 32.500 0.016 0.000 1.208 64 K HN 0.428 nan 8.250 nan 0.000 0.432 65 T N 1.375 115.941 114.554 0.019 0.000 2.829 65 T HA 0.364 4.714 4.350 0.000 0.000 0.280 65 T C -0.692 174.024 174.700 0.025 0.000 0.999 65 T CA -0.929 61.183 62.100 0.021 0.000 0.983 65 T CB 0.739 69.619 68.868 0.021 0.000 0.968 65 T HN 0.409 nan 8.240 nan 0.000 0.446 66 N N 1.485 120.201 118.700 0.026 0.000 2.430 66 N HA 0.658 5.398 4.740 0.000 0.000 0.298 66 N C -1.019 174.512 175.510 0.035 0.000 1.130 66 N CA -0.501 52.568 53.050 0.031 0.000 0.894 66 N CB 2.145 40.651 38.487 0.031 0.000 1.209 66 N HN 0.337 nan 8.380 nan 0.000 0.503 67 V N 0.189 120.128 119.914 0.041 0.000 2.525 67 V HA 0.381 4.501 4.120 0.000 0.000 0.299 67 V C -0.020 176.108 176.094 0.056 0.000 1.034 67 V CA -0.974 61.355 62.300 0.049 0.000 0.863 67 V CB 1.574 33.429 31.823 0.053 0.000 0.999 67 V HN 0.257 nan 8.190 nan 0.000 0.423 68 V N 6.268 126.219 119.914 0.062 0.000 2.432 68 V HA 0.469 4.589 4.120 0.000 0.000 0.275 68 V C -0.109 176.030 176.094 0.075 0.000 1.043 68 V CA -0.250 62.088 62.300 0.063 0.000 0.925 68 V CB 1.395 33.255 31.823 0.062 0.000 0.985 68 V HN 0.723 nan 8.190 nan 0.000 0.466 69 L N 5.771 127.033 121.223 0.065 0.000 2.377 69 L HA 0.417 4.757 4.340 0.000 0.000 0.270 69 L C 0.541 177.433 176.870 0.037 0.000 0.991 69 L CA -0.550 54.326 54.840 0.060 0.000 0.851 69 L CB 1.480 43.575 42.059 0.059 0.000 1.218 69 L HN 0.921 nan 8.230 nan 0.000 0.420 70 C N 0.856 120.173 119.300 0.028 0.000 2.924 70 C HA 0.172 4.632 4.460 0.000 0.000 0.355 70 C C 1.997 176.982 174.990 -0.008 0.000 1.330 70 C CA 0.270 59.299 59.018 0.018 0.000 2.007 70 C CB -0.284 27.461 27.740 0.008 0.000 2.504 70 C HN 0.984 nan 8.230 nan 0.000 0.751 71 G N 0.942 109.729 108.800 -0.022 0.000 2.464 71 G HA2 -0.100 3.860 3.960 0.000 0.000 0.214 71 G HA3 -0.100 3.860 3.960 0.000 0.000 0.214 71 G C 1.679 176.544 174.900 -0.059 0.000 1.218 71 G CA 1.783 46.854 45.100 -0.049 0.000 0.794 71 G HN 1.225 nan 8.290 nan 0.000 0.542 72 S N 0.585 116.242 115.700 -0.072 0.000 2.359 72 S HA -0.194 4.276 4.470 0.000 0.000 0.223 72 S C 2.279 176.827 174.600 -0.086 0.000 1.039 72 S CA 1.769 59.922 58.200 -0.079 0.000 1.042 72 S CB -0.958 62.191 63.200 -0.084 0.000 0.915 72 S HN 0.113 nan 8.310 nan 0.000 0.439 73 V N 2.369 122.216 119.914 -0.112 0.000 2.453 73 V HA -0.180 3.940 4.120 0.000 0.000 0.252 73 V C 2.895 178.943 176.094 -0.077 0.000 1.068 73 V CA 2.246 64.459 62.300 -0.145 0.000 1.070 73 V CB -0.901 30.791 31.823 -0.219 0.000 0.664 73 V HN 0.497 nan 8.190 nan 0.000 0.461 74 R N -0.581 119.892 120.500 -0.045 0.000 2.148 74 R HA -0.100 4.240 4.340 0.000 0.000 0.223 74 R C 2.496 178.789 176.300 -0.012 0.000 1.088 74 R CA 1.364 57.457 56.100 -0.011 0.000 0.985 74 R CB -0.197 30.101 30.300 -0.004 0.000 0.880 74 R HN 0.469 nan 8.270 nan 0.000 0.451 75 S N 0.148 115.830 115.700 -0.030 0.000 2.436 75 S HA 0.008 4.478 4.470 0.000 0.000 0.228 75 S C 1.027 175.612 174.600 -0.026 0.000 1.014 75 S CA 0.700 58.883 58.200 -0.030 0.000 0.950 75 S CB 0.176 63.351 63.200 -0.042 0.000 0.784 75 S HN 0.281 nan 8.310 nan 0.000 0.504 76 K N 0.813 121.195 120.400 -0.031 0.000 2.504 76 K HA 0.248 4.568 4.320 0.000 0.000 0.199 76 K C 0.848 177.453 176.600 0.008 0.000 1.028 76 K CA 0.365 56.638 56.287 -0.024 0.000 1.164 76 K CB -0.091 32.382 32.500 -0.046 0.000 0.877 76 K HN 0.373 nan 8.250 nan 0.000 0.508 77 G N 2.188 111.002 108.800 0.023 0.000 2.338 77 G HA2 -0.294 3.666 3.960 0.000 0.000 0.296 77 G HA3 -0.294 3.666 3.960 0.000 0.000 0.296 77 G C 0.400 175.409 174.900 0.182 0.000 1.040 77 G CA 0.673 45.815 45.100 0.071 0.000 1.004 77 G HN 0.391 nan 8.290 nan 0.000 0.509 78 E N -0.147 120.120 120.200 0.111 0.000 2.094 78 E HA 0.485 4.835 4.350 0.000 0.000 0.193 78 E C 2.816 179.461 176.600 0.074 0.000 0.950 78 E CA 1.636 58.073 56.400 0.061 0.000 0.842 78 E CB -0.596 29.064 29.700 -0.066 0.000 0.816 78 E HN 1.017 nan 8.360 nan 0.000 0.465 79 A N 2.162 125.030 122.820 0.080 0.000 1.792 79 A HA -0.418 3.902 4.320 0.000 0.000 0.277 79 A C 2.094 179.725 177.584 0.078 0.000 2.778 79 A CA 3.099 55.190 52.037 0.090 0.000 0.839 79 A CB -2.115 16.940 19.000 0.092 0.000 0.828 79 A HN 0.740 nan 8.150 nan 0.000 0.533 80 H N -0.935 118.149 119.070 0.022 0.000 2.426 80 H HA -0.073 4.483 4.556 0.000 0.000 0.298 80 H C 2.038 177.354 175.328 -0.020 0.000 1.107 80 H CA 1.808 57.858 56.048 0.003 0.000 1.298 80 H CB -0.653 29.109 29.762 -0.000 0.000 1.377 80 H HN 0.615 nan 8.280 nan 0.000 0.519 81 I N 0.352 120.408 120.570 -0.857 0.000 3.265 81 I HA 0.081 4.251 4.170 0.000 0.000 0.282 81 I C 2.566 178.578 176.117 -0.176 0.000 1.207 81 I CA 0.767 61.711 61.300 -0.592 0.000 1.449 81 I CB -0.283 37.332 38.000 -0.642 0.000 1.121 81 I HN 0.281 nan 8.210 nan 0.000 0.442 82 A N 1.027 123.847 122.820 0.000 0.000 1.845 82 A HA -0.227 4.093 4.320 0.000 0.000 0.215 82 A C 2.145 179.794 177.584 0.108 0.000 1.195 82 A CA 1.717 53.966 52.037 0.353 0.000 0.616 82 A CB -1.017 18.232 19.000 0.415 0.000 0.832 82 A HN 0.446 nan 8.150 nan 0.000 0.443 83 L N 0.351 121.602 121.223 0.046 0.000 1.994 83 L HA -0.165 4.175 4.340 0.000 0.000 0.208 83 L C 2.325 179.151 176.870 -0.073 0.000 1.071 83 L CA 2.773 57.618 54.840 0.009 0.000 0.745 83 L CB -0.801 41.278 42.059 0.032 0.000 0.892 83 L HN 0.642 nan 8.230 nan 0.000 0.431 84 E N -1.225 118.870 120.200 -0.174 0.000 2.333 84 E HA -0.252 4.098 4.350 0.000 0.000 0.200 84 E C 1.612 178.012 176.600 -0.333 0.000 1.010 84 E CA 1.270 57.425 56.400 -0.409 0.000 0.841 84 E CB -0.099 29.228 29.700 -0.622 0.000 0.757 84 E HN 0.639 nan 8.360 nan 0.000 0.508 85 N N -0.283 118.283 118.700 -0.224 0.000 2.454 85 N HA 0.057 4.797 4.740 0.000 0.000 0.177 85 N C 1.713 177.106 175.510 -0.195 0.000 1.049 85 N CA 0.286 53.203 53.050 -0.222 0.000 0.887 85 N CB 0.245 38.556 38.487 -0.293 0.000 1.095 85 N HN 0.232 nan 8.380 nan 0.000 0.446 86 I N 1.315 121.788 120.570 -0.161 0.000 2.756 86 I HA -0.146 4.024 4.170 0.000 0.000 0.262 86 I C 1.739 177.825 176.117 -0.052 0.000 1.225 86 I CA 0.705 61.936 61.300 -0.114 0.000 1.472 86 I CB -0.033 37.939 38.000 -0.046 0.000 1.094 86 I HN 0.056 nan 8.210 nan 0.000 0.454 87 L N -0.172 121.037 121.223 -0.023 0.000 2.375 87 L HA 0.017 4.357 4.340 0.000 0.000 0.215 87 L C 2.635 179.539 176.870 0.056 0.000 1.108 87 L CA 0.322 55.189 54.840 0.044 0.000 0.830 87 L CB -0.465 41.668 42.059 0.124 0.000 0.959 87 L HN 0.172 nan 8.230 nan 0.000 0.457 88 R N 0.751 121.262 120.500 0.018 0.000 2.057 88 R HA -0.086 4.254 4.340 0.000 0.000 0.229 88 R C 1.992 178.283 176.300 -0.016 0.000 1.136 88 R CA 1.091 57.204 56.100 0.022 0.000 0.952 88 R CB -0.467 29.820 30.300 -0.023 0.000 0.848 88 R HN 0.441 nan 8.270 nan 0.000 0.430 89 E N 0.904 121.069 120.200 -0.058 0.000 2.048 89 E HA -0.200 4.150 4.350 0.000 0.000 0.202 89 E C 1.325 177.904 176.600 -0.035 0.000 1.021 89 E CA 1.306 57.668 56.400 -0.064 0.000 0.825 89 E CB -0.197 29.443 29.700 -0.100 0.000 0.756 89 E HN 0.288 nan 8.360 nan 0.000 0.454 90 R N 0.762 121.249 120.500 -0.023 0.000 3.298 90 R HA 0.150 4.490 4.340 0.000 0.000 0.249 90 R C 0.279 176.579 176.300 0.001 0.000 1.563 90 R CA 0.239 56.333 56.100 -0.009 0.000 1.378 90 R CB -0.185 30.113 30.300 -0.003 0.000 1.250 90 R HN 0.139 nan 8.270 nan 0.000 0.580 91 G N 1.271 110.071 108.800 0.000 0.000 2.172 91 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 91 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 91 G C 0.205 175.112 174.900 0.013 0.000 0.743 91 G CA 0.211 45.315 45.100 0.006 0.000 1.146 91 G HN 0.510 nan 8.290 nan 0.000 0.327 92 L N -0.194 121.048 121.223 0.032 0.000 2.598 92 L HA 0.122 4.462 4.340 0.000 0.000 0.284 92 L C 2.039 178.932 176.870 0.037 0.000 1.073 92 L CA 0.153 55.010 54.840 0.028 0.000 1.361 92 L CB -0.590 41.489 42.059 0.033 0.000 2.544 92 L HN 0.416 nan 8.230 nan 0.000 0.561 93 Y N 3.039 123.330 120.300 -0.015 0.000 2.114 93 Y HA -0.075 4.475 4.550 0.000 0.000 0.282 93 Y C -1.392 174.503 175.900 -0.007 0.000 1.165 93 Y CA 1.033 59.127 58.100 -0.010 0.000 1.148 93 Y CB -1.387 37.064 38.460 -0.015 0.000 0.972 93 Y HN 0.025 nan 8.280 nan 0.000 0.504 94 P HA 0.108 nan 4.420 nan 0.000 0.269 94 P C -1.014 176.163 177.300 -0.205 0.000 1.252 94 P CA 0.808 63.766 63.100 -0.237 0.000 0.780 94 P CB 0.178 31.847 31.700 -0.052 0.000 0.829 95 I N 3.672 124.086 120.570 -0.260 0.000 2.310 95 I HA 0.168 4.338 4.170 0.000 0.000 0.287 95 I C 0.692 176.743 176.117 -0.109 0.000 1.073 95 I CA -0.432 60.773 61.300 -0.158 0.000 1.216 95 I CB 0.520 38.423 38.000 -0.161 0.000 1.415 95 I HN 0.218 nan 8.210 nan 0.000 0.480 96 Q N 4.089 123.844 119.800 -0.075 0.000 2.304 96 Q HA 0.080 4.420 4.340 0.000 0.000 0.260 96 Q C 0.413 176.388 176.000 -0.043 0.000 0.965 96 Q CA -0.245 55.526 55.803 -0.054 0.000 0.898 96 Q CB 1.098 29.812 28.738 -0.040 0.000 1.196 96 Q HN 0.453 nan 8.270 nan 0.000 0.402 97 E N 0.000 120.177 120.200 -0.038 0.000 2.725 97 E HA 0.000 4.350 4.350 0.000 0.000 0.291 97 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 97 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 97 E HN 0.000 nan 8.360 nan 0.000 0.440