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 2peb_1_B DATA FIRST_RESID 2 DATA SEQUENCE KEDTIEIAGF HAHVYFDAAS RDVAARVREG LGARFEVQLG RWFDKPIGPH DATA SEQUENCE PKGXYQVAFL PNQFDKVVPW LXLNREGLDI LVHPETGDAV SDHAVYSLWL DATA SEQUENCE GAALALNIEF LRQLS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.583 176.600 -0.028 0.000 0.988 2 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 2 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 3 E N 1.027 121.199 120.200 -0.047 0.000 2.283 3 E HA 0.203 4.553 4.350 0.000 0.000 0.267 3 E C -0.899 175.652 176.600 -0.082 0.000 1.045 3 E CA -0.359 56.003 56.400 -0.064 0.000 0.884 3 E CB 0.877 30.532 29.700 -0.075 0.000 1.106 3 E HN 0.390 nan 8.360 nan 0.000 0.408 4 D N 1.116 121.471 120.400 -0.074 0.000 2.348 4 D HA -0.004 4.636 4.640 0.000 0.000 0.253 4 D C 0.586 176.827 176.300 -0.099 0.000 1.161 4 D CA 0.155 54.112 54.000 -0.071 0.000 0.876 4 D CB 1.195 41.963 40.800 -0.054 0.000 1.160 4 D HN 0.588 nan 8.370 nan 0.000 0.459 5 T N 1.675 116.171 114.554 -0.097 0.000 3.025 5 T HA -0.183 4.167 4.350 0.000 0.000 0.270 5 T C 1.978 176.615 174.700 -0.104 0.000 1.126 5 T CA 0.064 62.094 62.100 -0.116 0.000 1.105 5 T CB -0.082 68.730 68.868 -0.095 0.000 0.884 5 T HN 0.375 nan 8.240 nan 0.000 0.522 6 I N 3.506 124.030 120.570 -0.078 0.000 2.315 6 I HA -0.177 3.993 4.170 0.000 0.000 0.251 6 I C 2.262 178.326 176.117 -0.089 0.000 1.125 6 I CA 1.221 62.480 61.300 -0.068 0.000 1.392 6 I CB -0.590 37.382 38.000 -0.048 0.000 1.065 6 I HN 0.579 nan 8.210 nan 0.000 0.424 7 E N 0.060 120.199 120.200 -0.103 0.000 2.515 7 E HA -0.082 4.268 4.350 0.000 0.000 0.201 7 E C 0.591 177.099 176.600 -0.153 0.000 1.071 7 E CA 0.463 56.797 56.400 -0.109 0.000 0.880 7 E CB -0.537 29.103 29.700 -0.099 0.000 0.828 7 E HN 0.488 nan 8.360 nan 0.000 0.540 8 I N 1.499 121.948 120.570 -0.201 0.000 2.322 8 I HA 0.162 4.332 4.170 0.000 0.000 0.292 8 I C 0.895 176.841 176.117 -0.286 0.000 1.060 8 I CA -0.364 60.745 61.300 -0.317 0.000 1.309 8 I CB 1.409 39.137 38.000 -0.453 0.000 1.415 8 I HN 0.138 nan 8.210 nan 0.000 0.492 9 A N 5.143 127.800 122.820 -0.271 0.000 2.132 9 A HA 0.557 4.877 4.320 0.000 0.000 0.213 9 A C 1.001 178.463 177.584 -0.204 0.000 1.154 9 A CA 0.714 52.640 52.037 -0.185 0.000 0.753 9 A CB 0.055 18.978 19.000 -0.129 0.000 0.826 9 A HN 0.857 nan 8.150 nan 0.000 0.469 10 G N -2.290 106.277 108.800 -0.389 0.000 2.322 10 G HA2 0.467 4.428 3.960 0.000 0.000 0.295 10 G HA3 0.467 4.428 3.960 0.000 0.000 0.295 10 G C -1.446 173.001 174.900 -0.754 0.000 1.369 10 G CA -0.776 44.114 45.100 -0.350 0.000 0.821 10 G HN 0.126 nan 8.290 nan 0.000 0.536 11 F N -0.584 119.092 119.950 -0.458 0.000 2.603 11 F HA 0.668 5.195 4.527 -0.000 0.000 0.317 11 F C 0.250 175.612 175.800 -0.730 0.000 1.066 11 F CA -0.662 56.959 58.000 -0.632 0.000 0.941 11 F CB 2.447 41.046 39.000 -0.668 0.000 1.291 11 F HN 0.414 nan 8.300 nan 0.000 0.472 12 H N 0.083 118.768 119.070 -0.642 0.000 2.538 12 H HA 0.751 5.307 4.556 0.001 0.000 0.353 12 H C -0.963 174.052 175.328 -0.521 0.000 1.109 12 H CA -1.245 54.406 56.048 -0.661 0.000 1.192 12 H CB 1.949 31.264 29.762 -0.745 0.000 1.555 12 H HN 0.747 nan 8.280 nan 0.000 0.518 13 A N 3.321 126.007 122.820 -0.224 0.000 2.317 13 A HA 0.338 4.658 4.320 0.000 0.000 0.327 13 A C -0.870 176.434 177.584 -0.467 0.000 1.178 13 A CA -0.662 51.270 52.037 -0.175 0.000 0.817 13 A CB 0.623 19.643 19.000 0.034 0.000 1.189 13 A HN 0.768 nan 8.150 nan 0.000 0.489 14 H N 2.132 121.037 119.070 -0.274 0.000 2.638 14 H HA 0.346 4.903 4.556 0.000 0.000 0.317 14 H C -1.056 173.835 175.328 -0.729 0.000 1.006 14 H CA -0.333 55.393 56.048 -0.536 0.000 1.222 14 H CB 1.500 30.948 29.762 -0.523 0.000 1.419 14 H HN 0.346 nan 8.280 nan 0.000 0.489 15 V N 5.755 125.213 119.914 -0.760 0.000 2.348 15 V HA 0.104 4.224 4.120 0.000 0.000 0.270 15 V C -0.285 175.420 176.094 -0.647 0.000 1.037 15 V CA -0.560 61.347 62.300 -0.655 0.000 0.872 15 V CB -0.254 31.033 31.823 -0.894 0.000 1.002 15 V HN 0.533 nan 8.190 nan 0.000 0.464 16 Y N 5.887 126.126 120.300 -0.102 0.000 2.320 16 Y HA 0.725 5.275 4.550 0.000 0.000 0.324 16 Y C 0.107 176.006 175.900 -0.003 0.000 1.190 16 Y CA -0.596 57.428 58.100 -0.127 0.000 1.215 16 Y CB 1.266 39.722 38.460 -0.006 0.000 1.221 16 Y HN 0.675 nan 8.280 nan 0.000 0.486 17 F N -1.054 118.972 119.950 0.127 0.000 2.745 17 F HA 0.757 5.284 4.527 0.000 0.000 0.316 17 F C -1.601 174.279 175.800 0.134 0.000 1.155 17 F CA -1.524 56.545 58.000 0.116 0.000 0.937 17 F CB 1.246 40.308 39.000 0.103 0.000 1.361 17 F HN 0.403 nan 8.300 nan 0.000 0.472 18 D N -0.148 120.482 120.400 0.384 0.000 2.714 18 D HA 0.618 5.258 4.640 0.000 0.000 0.278 18 D C 0.762 177.286 176.300 0.373 0.000 1.102 18 D CA -0.418 53.757 54.000 0.290 0.000 1.108 18 D CB 0.977 41.868 40.800 0.153 0.000 1.444 18 D HN 0.751 nan 8.370 nan 0.000 0.568 19 A N -0.021 122.954 122.820 0.259 0.000 1.917 19 A HA -0.051 4.270 4.320 0.000 0.000 0.219 19 A C 2.127 179.814 177.584 0.172 0.000 1.182 19 A CA 2.789 54.953 52.037 0.211 0.000 0.633 19 A CB -1.532 17.556 19.000 0.146 0.000 0.819 19 A HN 0.707 nan 8.150 nan 0.000 0.448 20 A N -0.443 122.467 122.820 0.149 0.000 2.014 20 A HA 0.061 4.382 4.320 0.000 0.000 0.218 20 A C 2.151 179.814 177.584 0.132 0.000 1.163 20 A CA 1.948 54.055 52.037 0.118 0.000 0.652 20 A CB -0.488 18.569 19.000 0.094 0.000 0.808 20 A HN 1.061 nan 8.150 nan 0.000 0.449 21 S N -1.867 113.944 115.700 0.184 0.000 2.578 21 S HA 0.195 4.665 4.470 0.000 0.000 0.231 21 S C 1.482 176.207 174.600 0.209 0.000 0.994 21 S CA 0.150 58.464 58.200 0.189 0.000 0.956 21 S CB -0.083 63.242 63.200 0.208 0.000 0.870 21 S HN 0.543 nan 8.310 nan 0.000 0.494 22 R N 1.856 122.480 120.500 0.208 0.000 2.091 22 R HA -0.133 4.208 4.340 0.000 0.000 0.238 22 R C 0.973 177.329 176.300 0.094 0.000 1.136 22 R CA 2.104 58.267 56.100 0.104 0.000 0.959 22 R CB -0.315 30.064 30.300 0.133 0.000 0.856 22 R HN 0.375 nan 8.270 nan 0.000 0.437 23 D N -0.246 120.203 120.400 0.081 0.000 2.097 23 D HA -0.122 4.518 4.640 0.000 0.000 0.197 23 D C 1.998 178.351 176.300 0.088 0.000 0.984 23 D CA 1.158 55.192 54.000 0.056 0.000 0.826 23 D CB -0.265 40.556 40.800 0.036 0.000 0.973 23 D HN 0.078 nan 8.370 nan 0.000 0.460 24 V N 1.865 121.841 119.914 0.104 0.000 2.282 24 V HA -0.294 3.827 4.120 0.000 0.000 0.249 24 V C 2.614 178.808 176.094 0.167 0.000 1.057 24 V CA 2.031 64.402 62.300 0.119 0.000 1.032 24 V CB -0.933 30.958 31.823 0.114 0.000 0.645 24 V HN 0.193 nan 8.190 nan 0.000 0.447 25 A N -0.146 122.794 122.820 0.200 0.000 1.933 25 A HA -0.108 4.212 4.320 0.000 0.000 0.218 25 A C 2.419 180.224 177.584 0.368 0.000 1.175 25 A CA 2.108 54.314 52.037 0.282 0.000 0.628 25 A CB -0.756 18.351 19.000 0.178 0.000 0.814 25 A HN 0.607 nan 8.150 nan 0.000 0.444 26 A N -0.160 122.861 122.820 0.335 0.000 1.933 26 A HA -0.155 4.165 4.320 0.000 0.000 0.218 26 A C 2.250 179.912 177.584 0.130 0.000 1.175 26 A CA 1.458 53.634 52.037 0.231 0.000 0.628 26 A CB -0.422 18.591 19.000 0.021 0.000 0.814 26 A HN 0.569 nan 8.150 nan 0.000 0.444 27 R N -0.769 119.810 120.500 0.132 0.000 2.090 27 R HA -0.029 4.312 4.340 0.000 0.000 0.228 27 R C 1.977 178.394 176.300 0.194 0.000 1.110 27 R CA 1.277 57.452 56.100 0.123 0.000 0.973 27 R CB -0.522 29.841 30.300 0.105 0.000 0.869 27 R HN 0.382 nan 8.270 nan 0.000 0.440 28 V N 1.180 121.246 119.914 0.253 0.000 2.407 28 V HA -0.238 3.883 4.120 0.000 0.000 0.248 28 V C 2.479 178.778 176.094 0.342 0.000 1.055 28 V CA 1.668 64.191 62.300 0.371 0.000 1.049 28 V CB -0.554 31.480 31.823 0.352 0.000 0.662 28 V HN 0.295 nan 8.190 nan 0.000 0.455 29 R N -0.060 120.583 120.500 0.239 0.000 2.081 29 R HA -0.194 4.146 4.340 0.000 0.000 0.235 29 R C 2.459 178.761 176.300 0.004 0.000 1.131 29 R CA 1.702 57.827 56.100 0.042 0.000 0.960 29 R CB -0.270 29.859 30.300 -0.284 0.000 0.856 29 R HN 0.509 nan 8.270 nan 0.000 0.436 30 E N -0.093 120.118 120.200 0.018 0.000 2.110 30 E HA -0.127 4.223 4.350 0.000 0.000 0.193 30 E C 1.752 178.321 176.600 -0.053 0.000 0.988 30 E CA 1.503 57.889 56.400 -0.022 0.000 0.804 30 E CB -0.276 29.418 29.700 -0.010 0.000 0.745 30 E HN 0.506 nan 8.360 nan 0.000 0.458 31 G N 1.595 110.403 108.800 0.013 0.000 2.446 31 G HA2 -0.232 3.729 3.960 0.000 0.000 0.217 31 G HA3 -0.232 3.729 3.960 0.000 0.000 0.217 31 G C 1.843 176.436 174.900 -0.511 0.000 1.168 31 G CA 0.898 45.919 45.100 -0.132 0.000 0.771 31 G HN 0.257 nan 8.290 nan 0.000 0.551 32 L N 0.673 121.710 121.223 -0.311 0.000 1.994 32 L HA 0.006 4.347 4.340 0.000 0.000 0.208 32 L C 3.176 179.936 176.870 -0.185 0.000 1.071 32 L CA 1.195 55.916 54.840 -0.198 0.000 0.745 32 L CB -0.709 41.377 42.059 0.044 0.000 0.892 32 L HN 0.326 nan 8.230 nan 0.000 0.431 33 G N -0.861 107.858 108.800 -0.134 0.000 2.443 33 G HA2 -0.154 3.807 3.960 0.000 0.000 0.219 33 G HA3 -0.154 3.807 3.960 0.000 0.000 0.219 33 G C 1.675 176.468 174.900 -0.178 0.000 1.131 33 G CA 0.726 45.756 45.100 -0.117 0.000 0.775 33 G HN 0.470 nan 8.290 nan 0.000 0.547 34 A N 0.153 122.825 122.820 -0.248 0.000 2.016 34 A HA 0.219 4.540 4.320 0.000 0.000 0.217 34 A C 2.397 179.748 177.584 -0.387 0.000 1.162 34 A CA 1.074 52.953 52.037 -0.263 0.000 0.662 34 A CB -0.080 18.778 19.000 -0.237 0.000 0.812 34 A HN 0.332 nan 8.150 nan 0.000 0.450 35 R N -2.647 117.463 120.500 -0.650 0.000 2.221 35 R HA 0.309 4.649 4.340 0.000 0.000 0.195 35 R C -0.708 174.945 176.300 -1.077 0.000 0.956 35 R CA 0.139 55.594 56.100 -1.076 0.000 1.064 35 R CB 0.342 29.483 30.300 -1.932 0.000 1.049 35 R HN 0.437 nan 8.270 nan 0.000 0.534 36 F N 0.676 120.471 119.950 -0.258 0.000 2.598 36 F HA 0.325 4.852 4.527 0.001 0.000 0.327 36 F C -0.076 175.645 175.800 -0.131 0.000 1.057 36 F CA -1.391 56.479 58.000 -0.215 0.000 0.957 36 F CB 1.001 39.822 39.000 -0.298 0.000 1.278 36 F HN -0.278 nan 8.300 nan 0.000 0.484 37 E N 1.971 122.251 120.200 0.133 0.000 1.893 37 E HA 0.438 4.788 4.350 0.000 0.000 0.269 37 E C -0.933 175.747 176.600 0.133 0.000 1.129 37 E CA -0.352 56.104 56.400 0.094 0.000 0.904 37 E CB 0.702 30.455 29.700 0.090 0.000 1.077 37 E HN 0.442 nan 8.360 nan 0.000 0.407 38 V N -1.276 118.709 119.914 0.117 0.000 3.040 38 V HA 0.790 4.911 4.120 0.000 0.000 0.312 38 V C -0.507 175.652 176.094 0.109 0.000 1.115 38 V CA -1.101 61.295 62.300 0.160 0.000 0.998 38 V CB 1.413 33.329 31.823 0.155 0.000 1.042 38 V HN 0.459 nan 8.190 nan 0.000 0.433 39 Q N 2.461 122.327 119.800 0.111 0.000 2.348 39 Q HA 0.760 5.100 4.340 0.000 0.000 0.265 39 Q C -0.908 175.119 176.000 0.044 0.000 0.998 39 Q CA -0.601 55.239 55.803 0.062 0.000 0.831 39 Q CB 1.439 30.209 28.738 0.054 0.000 1.251 39 Q HN 0.880 nan 8.270 nan 0.000 0.456 40 L N 2.829 124.072 121.223 0.034 0.000 2.281 40 L HA 0.649 4.990 4.340 0.000 0.000 0.285 40 L C 1.159 178.048 176.870 0.033 0.000 1.074 40 L CA -0.704 54.156 54.840 0.032 0.000 0.817 40 L CB 1.520 43.579 42.059 0.001 0.000 1.168 40 L HN 0.882 nan 8.230 nan 0.000 0.434 41 G N 2.855 111.685 108.800 0.050 0.000 2.543 41 G HA2 0.422 4.382 3.960 0.000 0.000 0.290 41 G HA3 0.422 4.382 3.960 0.000 0.000 0.290 41 G C -0.255 174.704 174.900 0.098 0.000 1.310 41 G CA -0.800 44.346 45.100 0.076 0.000 1.025 41 G HN 0.739 nan 8.290 nan 0.000 0.502 42 R N -1.340 119.208 120.500 0.080 0.000 2.615 42 R HA 0.175 4.515 4.340 0.000 0.000 0.270 42 R C -0.411 175.888 176.300 -0.001 0.000 1.081 42 R CA -0.746 55.336 56.100 -0.030 0.000 1.154 42 R CB 0.983 31.150 30.300 -0.222 0.000 1.063 42 R HN 0.476 nan 8.270 nan 0.000 0.519 43 W N 3.582 124.782 121.300 -0.166 0.000 2.345 43 W HA 0.248 4.908 4.660 0.001 0.000 0.308 43 W C -1.493 174.944 176.519 -0.136 0.000 1.273 43 W CA -0.969 56.387 57.345 0.019 0.000 1.243 43 W CB 0.375 29.835 29.460 -0.000 0.000 1.260 43 W HN 0.500 nan 8.180 nan 0.000 0.509 44 F N 5.626 125.713 119.950 0.228 0.000 2.361 44 F HA 0.129 4.656 4.527 0.000 0.000 0.364 44 F C 1.349 177.293 175.800 0.241 0.000 1.117 44 F CA -0.459 57.660 58.000 0.199 0.000 1.071 44 F CB 0.960 39.992 39.000 0.053 0.000 1.188 44 F HN 0.234 nan 8.300 nan 0.000 0.464 45 D N 2.368 123.063 120.400 0.492 0.000 2.347 45 D HA -0.015 4.625 4.640 0.000 0.000 0.215 45 D C 0.391 176.840 176.300 0.249 0.000 0.976 45 D CA 0.940 55.217 54.000 0.463 0.000 0.884 45 D CB 0.422 41.487 40.800 0.441 0.000 0.915 45 D HN 0.478 nan 8.370 nan 0.000 0.526 46 K N 0.780 121.312 120.400 0.220 0.000 2.340 46 K HA 0.431 4.751 4.320 0.000 0.000 0.244 46 K C -2.693 173.955 176.600 0.081 0.000 0.973 46 K CA -1.945 54.420 56.287 0.130 0.000 0.828 46 K CB 1.834 34.413 32.500 0.131 0.000 1.226 46 K HN -0.266 nan 8.250 nan 0.000 0.437 47 P HA 0.096 nan 4.420 nan 0.000 0.266 47 P C -0.902 176.364 177.300 -0.058 0.000 1.195 47 P CA 0.115 63.206 63.100 -0.014 0.000 0.768 47 P CB 0.451 32.135 31.700 -0.028 0.000 0.838 48 I N 0.561 121.046 120.570 -0.141 0.000 2.752 48 I HA 0.541 4.711 4.170 0.000 0.000 0.295 48 I C 0.790 176.646 176.117 -0.436 0.000 1.219 48 I CA -0.087 61.046 61.300 -0.278 0.000 1.030 48 I CB 1.735 39.484 38.000 -0.418 0.000 1.259 48 I HN 0.671 nan 8.210 nan 0.000 0.423 49 G N 7.158 115.469 108.800 -0.815 0.000 2.651 49 G HA2 -0.271 3.689 3.960 0.000 0.000 0.315 49 G HA3 -0.271 3.689 3.960 0.000 0.000 0.315 49 G C -1.808 172.409 174.900 -1.140 0.000 1.258 49 G CA 0.453 44.443 45.100 -1.850 0.000 1.002 49 G HN 0.544 nan 8.290 nan 0.000 0.551 50 P HA 0.092 nan 4.420 nan 0.000 0.241 50 P C 0.092 177.099 177.300 -0.489 0.000 1.191 50 P CA 0.701 63.469 63.100 -0.554 0.000 0.771 50 P CB -0.028 31.320 31.700 -0.586 0.000 0.929 51 H N 1.910 120.856 119.070 -0.206 0.000 2.668 51 H HA 0.144 4.700 4.556 0.000 0.000 0.303 51 H C -1.371 173.911 175.328 -0.078 0.000 1.074 51 H CA -1.605 54.413 56.048 -0.050 0.000 1.406 51 H CB 0.990 30.740 29.762 -0.020 0.000 1.442 51 H HN 0.147 nan 8.280 nan 0.000 0.482 52 P HA 0.012 nan 4.420 nan 0.000 0.231 52 P C -0.004 177.258 177.300 -0.063 0.000 1.168 52 P CA 0.795 63.846 63.100 -0.081 0.000 0.779 52 P CB 1.274 32.883 31.700 -0.153 0.000 0.844 53 K N -1.141 119.245 120.400 -0.024 0.000 2.439 53 K HA 0.540 4.860 4.320 0.000 0.000 0.260 53 K C 0.546 177.116 176.600 -0.049 0.000 1.032 53 K CA -0.938 55.327 56.287 -0.036 0.000 0.882 53 K CB 1.215 33.679 32.500 -0.060 0.000 1.420 53 K HN -0.200 nan 8.250 nan 0.000 0.455 57 Q N 1.612 121.424 119.800 0.020 0.000 2.230 57 Q HA 0.782 5.122 4.340 0.000 0.000 0.253 57 Q C -1.796 174.150 176.000 -0.090 0.000 0.919 57 Q CA -1.033 54.616 55.803 -0.256 0.000 0.908 57 Q CB 1.893 30.469 28.738 -0.270 0.000 1.245 57 Q HN 0.693 nan 8.270 nan 0.000 0.437 58 V N 2.778 122.583 119.914 -0.183 0.000 2.443 58 V HA 0.671 4.792 4.120 0.000 0.000 0.293 58 V C -0.630 175.442 176.094 -0.037 0.000 1.021 58 V CA -0.720 61.590 62.300 0.016 0.000 0.848 58 V CB 1.157 33.077 31.823 0.162 0.000 0.998 58 V HN 0.858 nan 8.190 nan 0.000 0.424 59 A N 5.697 128.506 122.820 -0.019 0.000 2.324 59 A HA 1.053 5.373 4.320 0.000 0.000 0.330 59 A C -0.854 176.854 177.584 0.205 0.000 1.165 59 A CA -0.414 51.611 52.037 -0.020 0.000 0.813 59 A CB 0.966 19.932 19.000 -0.056 0.000 1.197 59 A HN 1.106 nan 8.150 nan 0.000 0.484 60 F N -0.330 119.708 119.950 0.146 0.000 2.668 60 F HA 0.658 5.185 4.527 0.000 0.000 0.309 60 F C -1.015 174.895 175.800 0.183 0.000 1.117 60 F CA -1.296 56.785 58.000 0.136 0.000 0.951 60 F CB 0.776 39.837 39.000 0.101 0.000 1.323 60 F HN 0.453 nan 8.300 nan 0.000 0.451 61 L N 2.064 123.492 121.223 0.342 0.000 2.472 61 L HA 0.272 4.612 4.340 0.000 0.000 0.260 61 L C -1.439 175.677 176.870 0.409 0.000 1.209 61 L CA -1.622 53.370 54.840 0.253 0.000 0.817 61 L CB 0.731 42.893 42.059 0.172 0.000 1.106 61 L HN 0.488 nan 8.230 nan 0.000 0.479 62 P HA -0.156 nan 4.420 nan 0.000 0.218 62 P C 0.779 178.297 177.300 0.364 0.000 1.148 62 P CA 1.145 64.518 63.100 0.455 0.000 0.822 62 P CB -0.103 31.738 31.700 0.235 0.000 0.784 63 N N -0.843 118.001 118.700 0.240 0.000 2.573 63 N HA -0.156 4.585 4.740 0.000 0.000 0.187 63 N C 1.262 176.857 175.510 0.141 0.000 1.107 63 N CA 1.148 54.298 53.050 0.165 0.000 0.918 63 N CB -1.058 37.496 38.487 0.113 0.000 0.966 63 N HN 0.167 nan 8.380 nan 0.000 0.448 64 Q N -1.037 118.873 119.800 0.183 0.000 2.319 64 Q HA 0.133 4.473 4.340 0.000 0.000 0.202 64 Q C 0.882 176.767 176.000 -0.191 0.000 0.896 64 Q CA -0.208 55.580 55.803 -0.025 0.000 0.942 64 Q CB -0.289 28.391 28.738 -0.097 0.000 1.083 64 Q HN 0.433 nan 8.270 nan 0.000 0.510 65 F N 3.603 123.499 119.950 -0.091 0.000 2.126 65 F HA -0.220 4.308 4.527 0.001 0.000 0.299 65 F C 1.463 177.086 175.800 -0.295 0.000 1.096 65 F CA 2.081 59.940 58.000 -0.236 0.000 1.255 65 F CB 0.158 38.961 39.000 -0.329 0.000 0.997 65 F HN 0.135 nan 8.300 nan 0.000 0.479 66 D N -0.884 119.470 120.400 -0.077 0.000 2.349 66 D HA -0.055 4.585 4.640 0.000 0.000 0.224 66 D C 1.365 177.540 176.300 -0.209 0.000 1.029 66 D CA 0.613 54.531 54.000 -0.136 0.000 0.879 66 D CB -0.406 40.407 40.800 0.021 0.000 0.906 66 D HN 0.358 nan 8.370 nan 0.000 0.528 67 K N -0.144 120.053 120.400 -0.339 0.000 2.216 67 K HA 0.112 4.432 4.320 0.000 0.000 0.207 67 K C 2.043 178.077 176.600 -0.943 0.000 1.041 67 K CA 0.316 56.339 56.287 -0.441 0.000 0.966 67 K CB 0.077 32.387 32.500 -0.317 0.000 0.955 67 K HN -0.069 nan 8.250 nan 0.000 0.468 68 V N 1.781 120.951 119.914 -1.241 0.000 2.307 68 V HA -0.207 3.913 4.120 0.000 0.000 0.245 68 V C 2.329 178.016 176.094 -0.678 0.000 1.045 68 V CA 1.542 63.066 62.300 -1.294 0.000 1.024 68 V CB -0.290 30.671 31.823 -1.436 0.000 0.651 68 V HN 0.065 nan 8.190 nan 0.000 0.449 69 V N 0.141 119.637 119.914 -0.697 0.000 2.270 69 V HA -0.121 3.999 4.120 0.000 0.000 0.245 69 V C 0.177 176.074 176.094 -0.328 0.000 1.043 69 V CA 2.294 64.271 62.300 -0.538 0.000 1.014 69 V CB -1.924 29.364 31.823 -0.891 0.000 0.645 69 V HN 0.508 nan 8.190 nan 0.000 0.447 70 P HA -0.201 nan 4.420 nan 0.000 0.216 70 P C 1.346 178.610 177.300 -0.060 0.000 1.150 70 P CA 1.534 64.545 63.100 -0.149 0.000 0.837 70 P CB -0.109 31.520 31.700 -0.117 0.000 0.786 71 W N 0.130 121.308 121.300 -0.204 0.000 2.355 71 W HA -0.086 4.574 4.660 0.000 0.000 0.309 71 W C 0.866 177.350 176.519 -0.058 0.000 1.206 71 W CA 1.111 58.414 57.345 -0.071 0.000 1.284 71 W CB -0.703 28.776 29.460 0.031 0.000 1.145 71 W HN -0.204 nan 8.180 nan 0.000 0.502 75 N N 1.233 119.621 118.700 -0.520 0.000 2.170 75 N HA 0.127 4.867 4.740 0.000 0.000 0.222 75 N C 1.320 176.602 175.510 -0.380 0.000 1.218 75 N CA -0.035 52.635 53.050 -0.634 0.000 0.889 75 N CB 0.782 38.393 38.487 -1.459 0.000 1.083 75 N HN 0.401 nan 8.380 nan 0.000 0.520 76 R N 1.624 121.996 120.500 -0.213 0.000 2.316 76 R HA 0.052 4.392 4.340 0.000 0.000 0.202 76 R C -0.247 176.047 176.300 -0.009 0.000 1.029 76 R CA 0.485 56.551 56.100 -0.057 0.000 1.018 76 R CB -0.496 29.801 30.300 -0.005 0.000 0.888 76 R HN 0.014 nan 8.270 nan 0.000 0.471 77 E N 0.214 120.390 120.200 -0.040 0.000 2.269 77 E HA -0.237 4.113 4.350 0.000 0.000 0.223 77 E C 0.500 177.117 176.600 0.029 0.000 1.244 77 E CA 0.368 56.765 56.400 -0.006 0.000 0.713 77 E CB -1.547 28.159 29.700 0.011 0.000 1.178 77 E HN 0.809 nan 8.360 nan 0.000 0.370 78 G N -0.631 108.185 108.800 0.028 0.000 2.176 78 G HA2 -0.339 3.622 3.960 0.000 0.000 0.253 78 G HA3 -0.339 3.622 3.960 0.000 0.000 0.253 78 G C 0.350 175.295 174.900 0.076 0.000 0.979 78 G CA 0.322 45.449 45.100 0.045 0.000 0.641 78 G HN 0.296 nan 8.290 nan 0.000 0.530 79 L N 1.429 122.708 121.223 0.094 0.000 2.397 79 L HA 0.355 4.695 4.340 0.000 0.000 0.271 79 L C -0.085 176.884 176.870 0.166 0.000 1.148 79 L CA -0.674 54.247 54.840 0.136 0.000 0.825 79 L CB 0.490 42.634 42.059 0.141 0.000 1.117 79 L HN 0.046 nan 8.230 nan 0.000 0.456 80 D N 4.297 124.833 120.400 0.226 0.000 2.277 80 D HA 0.448 5.088 4.640 0.000 0.000 0.249 80 D C -0.227 176.371 176.300 0.498 0.000 1.134 80 D CA 0.266 54.474 54.000 0.347 0.000 0.863 80 D CB 1.692 42.663 40.800 0.285 0.000 1.143 80 D HN 0.246 nan 8.370 nan 0.000 0.458 81 I N 2.353 123.205 120.570 0.471 0.000 2.499 81 I HA 0.154 4.324 4.170 0.000 0.000 0.288 81 I C -0.656 175.480 176.117 0.031 0.000 1.048 81 I CA -1.061 60.378 61.300 0.232 0.000 1.062 81 I CB 2.185 40.236 38.000 0.085 0.000 1.238 81 I HN 0.052 nan 8.210 nan 0.000 0.426 82 L N 8.335 129.378 121.223 -0.300 0.000 2.292 82 L HA 0.589 4.929 4.340 0.000 0.000 0.284 82 L C -0.775 175.949 176.870 -0.243 0.000 1.065 82 L CA -0.043 54.354 54.840 -0.738 0.000 0.806 82 L CB 1.384 43.027 42.059 -0.693 0.000 1.175 82 L HN 0.337 nan 8.230 nan 0.000 0.431 83 V N 5.123 124.919 119.914 -0.196 0.000 2.487 83 V HA 0.543 4.663 4.120 0.000 0.000 0.298 83 V C -0.944 175.199 176.094 0.082 0.000 1.028 83 V CA -0.570 61.718 62.300 -0.021 0.000 0.860 83 V CB 1.472 33.327 31.823 0.053 0.000 0.991 83 V HN 1.017 nan 8.190 nan 0.000 0.427 84 H N 4.126 123.251 119.070 0.091 0.000 2.851 84 H HA 0.783 5.340 4.556 0.000 0.000 0.372 84 H C -3.138 172.231 175.328 0.068 0.000 1.158 84 H CA -2.575 53.501 56.048 0.047 0.000 1.159 84 H CB 2.307 31.961 29.762 -0.179 0.000 1.757 84 H HN 0.395 nan 8.280 nan 0.000 0.546 85 P HA 0.124 nan 4.420 nan 0.000 0.274 85 P C -0.721 176.484 177.300 -0.158 0.000 1.256 85 P CA -0.387 62.543 63.100 -0.284 0.000 0.795 85 P CB 1.114 32.652 31.700 -0.271 0.000 1.038 86 E N 0.540 120.526 120.200 -0.358 0.000 2.149 86 E HA 0.224 4.574 4.350 0.000 0.000 0.255 86 E C 0.352 176.840 176.600 -0.187 0.000 0.888 86 E CA -0.156 56.108 56.400 -0.226 0.000 0.742 86 E CB 0.982 30.500 29.700 -0.303 0.000 1.164 86 E HN 0.476 nan 8.360 nan 0.000 0.422 87 T N -1.428 113.076 114.554 -0.085 0.000 3.043 87 T HA 0.309 4.659 4.350 0.000 0.000 0.272 87 T C 1.150 175.838 174.700 -0.020 0.000 0.990 87 T CA 0.302 62.367 62.100 -0.059 0.000 0.897 87 T CB 0.325 69.187 68.868 -0.010 0.000 1.111 87 T HN 0.518 nan 8.240 nan 0.000 0.529 88 G N 1.492 110.282 108.800 -0.016 0.000 2.136 88 G HA2 -0.172 3.788 3.960 0.000 0.000 0.242 88 G HA3 -0.172 3.788 3.960 0.000 0.000 0.242 88 G C -0.291 174.613 174.900 0.007 0.000 0.989 88 G CA 0.099 45.196 45.100 -0.005 0.000 0.682 88 G HN 0.771 nan 8.290 nan 0.000 0.522 89 D N -0.341 120.071 120.400 0.021 0.000 2.363 89 D HA 0.681 5.321 4.640 0.000 0.000 0.258 89 D C 1.267 177.564 176.300 -0.006 0.000 1.259 89 D CA 0.515 54.518 54.000 0.005 0.000 0.921 89 D CB 0.591 41.405 40.800 0.023 0.000 1.201 89 D HN 0.418 nan 8.370 nan 0.000 0.524 90 A N 2.432 125.248 122.820 -0.007 0.000 1.892 90 A HA -0.142 4.178 4.320 0.000 0.000 0.218 90 A C 2.080 179.664 177.584 0.000 0.000 1.188 90 A CA 1.772 53.821 52.037 0.020 0.000 0.631 90 A CB -0.449 18.528 19.000 -0.038 0.000 0.822 90 A HN 0.436 nan 8.150 nan 0.000 0.447 91 V N -0.164 119.701 119.914 -0.080 0.000 2.261 91 V HA -0.223 3.897 4.120 0.000 0.000 0.246 91 V C 2.806 178.823 176.094 -0.129 0.000 1.047 91 V CA 2.405 64.639 62.300 -0.110 0.000 1.015 91 V CB -0.889 30.868 31.823 -0.111 0.000 0.642 91 V HN 0.576 nan 8.190 nan 0.000 0.446 92 S N -0.249 115.324 115.700 -0.211 0.000 2.382 92 S HA -0.208 4.262 4.470 0.000 0.000 0.228 92 S C 1.739 176.039 174.600 -0.500 0.000 1.027 92 S CA 1.438 59.356 58.200 -0.469 0.000 0.991 92 S CB -0.449 62.323 63.200 -0.713 0.000 0.823 92 S HN 0.593 nan 8.310 nan 0.000 0.469 93 D N 0.848 121.125 120.400 -0.205 0.000 2.123 93 D HA -0.111 4.529 4.640 0.000 0.000 0.196 93 D C 1.769 177.979 176.300 -0.151 0.000 0.992 93 D CA 1.374 55.349 54.000 -0.042 0.000 0.833 93 D CB -0.338 40.449 40.800 -0.020 0.000 0.954 93 D HN 0.492 nan 8.370 nan 0.000 0.455 94 H N -0.564 118.344 119.070 -0.269 0.000 2.415 94 H HA 0.268 4.824 4.556 0.001 0.000 0.297 94 H C 1.772 177.048 175.328 -0.087 0.000 1.048 94 H CA 1.313 57.218 56.048 -0.239 0.000 1.365 94 H CB 0.109 29.703 29.762 -0.280 0.000 1.421 94 H HN 0.129 nan 8.280 nan 0.000 0.533 95 A N -0.258 122.572 122.820 0.018 0.000 2.063 95 A HA 0.175 4.496 4.320 0.000 0.000 0.211 95 A C 1.860 179.447 177.584 0.005 0.000 1.177 95 A CA 0.750 52.799 52.037 0.021 0.000 0.759 95 A CB 0.248 19.233 19.000 -0.025 0.000 0.857 95 A HN 0.207 nan 8.150 nan 0.000 0.468 96 V N -2.388 117.474 119.914 -0.088 0.000 2.996 96 V HA 0.061 4.182 4.120 0.000 0.000 0.235 96 V C 1.423 177.582 176.094 0.107 0.000 1.205 96 V CA 0.514 62.770 62.300 -0.073 0.000 1.225 96 V CB -0.723 30.936 31.823 -0.274 0.000 0.995 96 V HN 0.492 nan 8.190 nan 0.000 0.484 97 Y N 2.254 122.583 120.300 0.049 0.000 2.471 97 Y HA 0.370 4.920 4.550 0.001 0.000 0.286 97 Y C 1.425 177.375 175.900 0.083 0.000 1.188 97 Y CA -0.754 57.377 58.100 0.052 0.000 1.286 97 Y CB -0.950 37.524 38.460 0.023 0.000 1.072 97 Y HN 0.321 nan 8.280 nan 0.000 0.517 98 S N 0.814 116.647 115.700 0.221 0.000 2.713 98 S HA 0.780 5.251 4.470 0.000 0.000 0.283 98 S C -0.438 174.251 174.600 0.149 0.000 1.161 98 S CA -0.776 57.520 58.200 0.161 0.000 0.999 98 S CB 1.909 65.144 63.200 0.059 0.000 1.039 98 S HN 0.172 nan 8.310 nan 0.000 0.548 99 L N -3.211 118.061 121.223 0.082 0.000 2.303 99 L HA 0.908 5.249 4.340 0.000 0.000 0.256 99 L C -1.774 175.079 176.870 -0.029 0.000 1.034 99 L CA -1.056 53.853 54.840 0.115 0.000 0.832 99 L CB 0.764 42.912 42.059 0.150 0.000 1.403 99 L HN 0.829 nan 8.230 nan 0.000 0.419 100 W N 1.255 122.621 121.300 0.112 0.000 2.739 100 W HA 0.764 5.425 4.660 0.001 0.000 0.331 100 W C -1.420 175.141 176.519 0.070 0.000 1.049 100 W CA -0.346 57.059 57.345 0.100 0.000 1.234 100 W CB 2.091 31.601 29.460 0.083 0.000 1.404 100 W HN 0.349 nan 8.180 nan 0.000 0.477 101 L N 3.751 125.173 121.223 0.331 0.000 2.309 101 L HA 0.882 5.222 4.340 0.000 0.000 0.282 101 L C 0.924 177.952 176.870 0.263 0.000 1.036 101 L CA 0.261 55.231 54.840 0.217 0.000 0.806 101 L CB 0.718 42.847 42.059 0.116 0.000 1.220 101 L HN 0.761 nan 8.230 nan 0.000 0.429 102 G N 1.984 110.881 108.800 0.162 0.000 2.488 102 G HA2 0.060 4.021 3.960 0.000 0.000 0.237 102 G HA3 0.060 4.021 3.960 0.000 0.000 0.237 102 G C -0.523 174.419 174.900 0.070 0.000 1.209 102 G CA -0.210 44.961 45.100 0.118 0.000 0.929 102 G HN 1.052 nan 8.290 nan 0.000 0.578 103 A N -0.163 122.656 122.820 -0.002 0.000 2.287 103 A HA 0.962 5.282 4.320 0.000 0.000 0.317 103 A C 0.612 177.953 177.584 -0.406 0.000 1.220 103 A CA 1.081 53.033 52.037 -0.142 0.000 0.835 103 A CB 0.868 19.795 19.000 -0.122 0.000 1.180 103 A HN 2.511 nan 8.150 nan 0.000 0.500 104 A N 2.703 125.107 122.820 -0.693 0.000 2.531 104 A HA 0.492 4.813 4.320 0.000 0.000 0.236 104 A C 0.008 176.921 177.584 -1.119 0.000 1.062 104 A CA 0.294 51.334 52.037 -1.663 0.000 0.760 104 A CB -0.203 17.866 19.000 -1.552 0.000 0.995 104 A HN 0.852 nan 8.150 nan 0.000 0.501 105 L N 1.621 122.047 121.223 -1.329 0.000 2.325 105 L HA 0.580 4.921 4.340 0.000 0.000 0.278 105 L C 0.829 177.481 176.870 -0.364 0.000 1.023 105 L CA -0.691 53.779 54.840 -0.616 0.000 0.811 105 L CB 1.644 43.399 42.059 -0.507 0.000 1.249 105 L HN 0.815 nan 8.230 nan 0.000 0.431 106 A N 3.999 126.683 122.820 -0.225 0.000 2.488 106 A HA 0.483 4.803 4.320 0.000 0.000 0.249 106 A C -0.310 177.232 177.584 -0.071 0.000 1.083 106 A CA -0.028 51.939 52.037 -0.116 0.000 0.768 106 A CB -0.046 18.892 19.000 -0.103 0.000 1.017 106 A HN 0.617 nan 8.150 nan 0.000 0.496 107 L N 1.617 122.835 121.223 -0.009 0.000 2.334 107 L HA 0.345 4.685 4.340 0.000 0.000 0.270 107 L C 0.523 177.360 176.870 -0.055 0.000 1.018 107 L CA -0.933 53.895 54.840 -0.020 0.000 0.811 107 L CB 1.273 43.357 42.059 0.041 0.000 1.271 107 L HN 0.768 nan 8.230 nan 0.000 0.443 108 N N 1.898 120.542 118.700 -0.093 0.000 3.124 108 N HA 0.104 4.844 4.740 0.000 0.000 0.284 108 N C 0.828 176.306 175.510 -0.053 0.000 1.209 108 N CA -0.154 52.856 53.050 -0.067 0.000 1.149 108 N CB 0.228 38.670 38.487 -0.074 0.000 1.434 108 N HN 0.469 nan 8.380 nan 0.000 0.529 109 I N 0.521 121.058 120.570 -0.055 0.000 2.454 109 I HA -0.164 4.006 4.170 0.000 0.000 0.254 109 I C 1.975 178.063 176.117 -0.048 0.000 1.156 109 I CA 0.792 62.051 61.300 -0.069 0.000 1.433 109 I CB -0.918 37.047 38.000 -0.057 0.000 1.082 109 I HN 0.454 nan 8.210 nan 0.000 0.432 110 E N 1.160 121.345 120.200 -0.025 0.000 2.160 110 E HA -0.279 4.071 4.350 0.000 0.000 0.195 110 E C 2.146 178.732 176.600 -0.023 0.000 0.991 110 E CA 1.173 57.557 56.400 -0.028 0.000 0.810 110 E CB -0.605 29.085 29.700 -0.017 0.000 0.742 110 E HN 0.424 nan 8.360 nan 0.000 0.466 111 F N 0.443 120.321 119.950 -0.120 0.000 2.091 111 F HA -0.191 4.336 4.527 0.000 0.000 0.299 111 F C 1.752 177.468 175.800 -0.141 0.000 1.103 111 F CA 1.646 59.571 58.000 -0.124 0.000 1.228 111 F CB -0.179 38.734 39.000 -0.144 0.000 0.984 111 F HN 0.051 nan 8.300 nan 0.000 0.477 112 L N -0.112 121.076 121.223 -0.058 0.000 2.093 112 L HA -0.141 4.199 4.340 0.000 0.000 0.208 112 L C 2.650 179.399 176.870 -0.201 0.000 1.085 112 L CA 1.152 55.886 54.840 -0.176 0.000 0.755 112 L CB -0.704 41.237 42.059 -0.196 0.000 0.904 112 L HN 0.039 nan 8.230 nan 0.000 0.435 113 R N -0.487 119.921 120.500 -0.154 0.000 2.081 113 R HA -0.162 4.179 4.340 0.000 0.000 0.235 113 R C 2.412 178.621 176.300 -0.152 0.000 1.131 113 R CA 1.422 57.444 56.100 -0.130 0.000 0.960 113 R CB -0.479 29.764 30.300 -0.095 0.000 0.856 113 R HN 0.306 nan 8.270 nan 0.000 0.436 114 Q N 0.631 120.314 119.800 -0.194 0.000 2.224 114 Q HA 0.010 4.350 4.340 0.000 0.000 0.203 114 Q C 2.242 178.096 176.000 -0.243 0.000 0.970 114 Q CA 0.829 56.509 55.803 -0.205 0.000 0.865 114 Q CB -0.277 28.330 28.738 -0.218 0.000 0.922 114 Q HN 0.469 nan 8.270 nan 0.000 0.445 115 L N 0.702 121.735 121.223 -0.316 0.000 2.156 115 L HA -0.007 4.333 4.340 0.000 0.000 0.208 115 L C 1.578 178.352 176.870 -0.159 0.000 1.095 115 L CA 0.697 55.377 54.840 -0.267 0.000 0.770 115 L CB -0.391 41.484 42.059 -0.308 0.000 0.914 115 L HN 0.340 nan 8.230 nan 0.000 0.439 116 S N 0.000 115.617 115.700 -0.139 0.000 2.498 116 S HA 0.000 4.470 4.470 0.000 0.000 0.327 116 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 116 S CB 0.000 63.149 63.200 -0.086 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517