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 1yyv_1_A DATA FIRST_RESID 9 DATA SEQUENCE QLREGNLFAE QCPSREVLKH VTSRWGVLIL VALRDGTHRF SDLRRXXGGV DATA SEQUENCE SEXXLAQSLQ ALEQDGFLNR VSYPVVPPHV EYSLTPLGEQ VSDXVAALAD DATA SEQUENCE WIELNLPQVL AQRE 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.003 176.000 0.005 0.000 1.003 9 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 9 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 10 L N 2.700 123.926 121.223 0.005 0.000 2.873 10 L HA 0.360 4.701 4.340 0.002 0.000 0.236 10 L C 0.037 176.912 176.870 0.009 0.000 1.375 10 L CA 0.003 54.846 54.840 0.007 0.000 1.239 10 L CB -0.494 41.568 42.059 0.006 0.000 1.603 10 L HN 0.468 nan 8.230 nan 0.000 0.430 11 R N -0.091 120.415 120.500 0.010 0.000 2.596 11 R HA 0.387 4.728 4.340 0.002 0.000 0.267 11 R C -0.040 176.270 176.300 0.015 0.000 1.026 11 R CA -0.733 55.374 56.100 0.012 0.000 1.087 11 R CB 1.219 31.526 30.300 0.012 0.000 1.132 11 R HN 0.213 nan 8.270 nan 0.000 0.531 12 E N 0.141 120.351 120.200 0.017 0.000 2.366 12 E HA 0.135 4.486 4.350 0.002 0.000 0.266 12 E C 0.204 176.818 176.600 0.024 0.000 1.051 12 E CA -0.348 56.064 56.400 0.021 0.000 0.884 12 E CB 0.923 30.636 29.700 0.022 0.000 1.006 12 E HN 0.648 nan 8.360 nan 0.000 0.417 13 G N 1.458 110.273 108.800 0.026 0.000 2.572 13 G HA2 0.086 4.047 3.960 0.002 0.000 0.261 13 G HA3 0.086 4.047 3.960 0.002 0.000 0.261 13 G C -0.249 174.675 174.900 0.040 0.000 1.197 13 G CA -0.296 44.820 45.100 0.026 0.000 0.870 13 G HN 0.430 nan 8.290 nan 0.000 0.548 14 N N 0.822 119.549 118.700 0.045 0.000 2.617 14 N HA 0.175 4.915 4.740 0.002 0.000 0.263 14 N C 1.179 176.729 175.510 0.066 0.000 1.074 14 N CA -0.596 52.505 53.050 0.084 0.000 0.841 14 N CB 1.198 39.740 38.487 0.092 0.000 1.221 14 N HN 0.272 nan 8.380 nan 0.000 0.529 15 L N 1.759 122.995 121.223 0.021 0.000 2.261 15 L HA -0.084 4.257 4.340 0.002 0.000 0.216 15 L C 1.094 177.861 176.870 -0.172 0.000 1.114 15 L CA 1.237 56.010 54.840 -0.111 0.000 0.777 15 L CB -0.340 41.589 42.059 -0.217 0.000 0.910 15 L HN 0.475 nan 8.230 nan 0.000 0.440 16 F N 0.084 120.024 119.950 -0.017 0.000 2.661 16 F HA 0.070 4.598 4.527 0.002 0.000 0.298 16 F C 1.581 177.373 175.800 -0.013 0.000 1.137 16 F CA 0.032 58.023 58.000 -0.015 0.000 1.454 16 F CB -0.296 38.695 39.000 -0.015 0.000 1.103 16 F HN -0.070 nan 8.300 nan 0.000 0.577 17 A N 0.914 123.809 122.820 0.124 0.000 2.309 17 A HA 0.191 4.512 4.320 0.002 0.000 0.290 17 A C 0.216 177.818 177.584 0.031 0.000 1.206 17 A CA -0.502 51.578 52.037 0.072 0.000 0.850 17 A CB -0.182 18.852 19.000 0.057 0.000 1.118 17 A HN 0.320 nan 8.150 nan 0.000 0.523 18 E N 2.989 123.205 120.200 0.027 0.000 2.652 18 E HA -0.028 4.323 4.350 0.002 0.000 0.255 18 E C 0.721 177.323 176.600 0.005 0.000 0.952 18 E CA 1.024 57.430 56.400 0.010 0.000 0.947 18 E CB 0.019 29.727 29.700 0.013 0.000 0.912 18 E HN 0.829 nan 8.360 nan 0.000 0.489 19 Q N 1.473 121.270 119.800 -0.005 0.000 2.489 19 Q HA -0.290 4.051 4.340 0.002 0.000 0.259 19 Q C -0.788 175.208 176.000 -0.006 0.000 0.934 19 Q CA 0.808 56.607 55.803 -0.007 0.000 1.131 19 Q CB -2.874 25.863 28.738 -0.002 0.000 1.472 19 Q HN 0.514 nan 8.270 nan 0.000 0.560 20 C N 1.597 120.893 119.300 -0.006 0.000 2.632 20 C HA 0.303 4.764 4.460 0.002 0.000 0.415 20 C C -0.651 174.328 174.990 -0.018 0.000 1.332 20 C CA -0.775 58.239 59.018 -0.005 0.000 1.874 20 C CB 0.518 28.259 27.740 0.003 0.000 2.596 20 C HN 0.472 nan 8.230 nan 0.000 0.590 21 P HA -0.084 nan 4.420 nan 0.000 0.231 21 P C 1.483 178.761 177.300 -0.036 0.000 1.158 21 P CA 1.488 64.573 63.100 -0.025 0.000 0.763 21 P CB -0.087 31.606 31.700 -0.012 0.000 0.805 22 S N -0.431 115.254 115.700 -0.026 0.000 2.419 22 S HA -0.136 4.335 4.470 0.002 0.000 0.233 22 S C 1.946 176.510 174.600 -0.060 0.000 1.016 22 S CA 0.654 58.838 58.200 -0.027 0.000 0.974 22 S CB -0.770 62.422 63.200 -0.014 0.000 0.786 22 S HN 0.133 nan 8.310 nan 0.000 0.492 23 R N 0.956 121.412 120.500 -0.073 0.000 2.096 23 R HA 0.013 4.354 4.340 0.002 0.000 0.235 23 R C 2.396 178.615 176.300 -0.134 0.000 1.127 23 R CA 1.366 57.409 56.100 -0.096 0.000 0.968 23 R CB -0.197 30.053 30.300 -0.083 0.000 0.861 23 R HN 0.455 nan 8.270 nan 0.000 0.440 24 E N 0.250 120.352 120.200 -0.163 0.000 2.046 24 E HA -0.111 4.240 4.350 0.002 0.000 0.190 24 E C 2.201 178.488 176.600 -0.523 0.000 0.982 24 E CA 1.007 57.215 56.400 -0.320 0.000 0.800 24 E CB -0.218 29.339 29.700 -0.239 0.000 0.756 24 E HN 0.091 nan 8.360 nan 0.000 0.449 25 V N 2.037 121.800 119.914 -0.251 0.000 2.324 25 V HA -0.274 3.847 4.120 0.002 0.000 0.250 25 V C 2.613 178.683 176.094 -0.041 0.000 1.060 25 V CA 1.809 64.070 62.300 -0.066 0.000 1.042 25 V CB -0.722 31.148 31.823 0.079 0.000 0.650 25 V HN 0.176 nan 8.190 nan 0.000 0.450 26 L N 0.393 121.571 121.223 -0.075 0.000 2.017 26 L HA -0.193 4.148 4.340 0.002 0.000 0.208 26 L C 2.480 179.310 176.870 -0.066 0.000 1.073 26 L CA 2.405 57.206 54.840 -0.064 0.000 0.745 26 L CB -0.721 41.289 42.059 -0.081 0.000 0.894 26 L HN 0.270 nan 8.230 nan 0.000 0.432 27 K N -1.157 119.178 120.400 -0.109 0.000 2.009 27 K HA -0.258 4.063 4.320 0.002 0.000 0.210 27 K C 2.074 178.700 176.600 0.044 0.000 1.049 27 K CA 2.222 58.469 56.287 -0.067 0.000 0.929 27 K CB -0.412 32.030 32.500 -0.097 0.000 0.714 27 K HN 0.635 nan 8.250 nan 0.000 0.440 28 H N -0.682 118.412 119.070 0.041 0.000 2.352 28 H HA -0.115 4.442 4.556 0.001 0.000 0.299 28 H C 1.996 177.356 175.328 0.053 0.000 1.097 28 H CA 1.363 57.451 56.048 0.067 0.000 1.311 28 H CB 0.053 29.885 29.762 0.117 0.000 1.377 28 H HN 0.242 nan 8.280 nan 0.000 0.504 29 V N -0.794 119.205 119.914 0.142 0.000 3.406 29 V HA 0.032 4.153 4.120 0.002 0.000 0.263 29 V C 1.582 177.668 176.094 -0.013 0.000 1.172 29 V CA 1.379 63.700 62.300 0.035 0.000 1.140 29 V CB 0.065 31.847 31.823 -0.070 0.000 0.784 29 V HN 0.497 nan 8.190 nan 0.000 0.467 30 T N -2.076 112.472 114.554 -0.009 0.000 3.043 30 T HA 0.267 4.618 4.350 0.002 0.000 0.272 30 T C 0.863 175.529 174.700 -0.057 0.000 0.990 30 T CA 0.475 62.550 62.100 -0.042 0.000 0.897 30 T CB -0.321 68.514 68.868 -0.055 0.000 1.111 30 T HN 0.774 nan 8.240 nan 0.000 0.529 31 S N 1.614 117.294 115.700 -0.033 0.000 2.572 31 S HA 0.141 4.612 4.470 0.002 0.000 0.267 31 S C 1.425 175.929 174.600 -0.160 0.000 1.361 31 S CA -0.480 57.674 58.200 -0.076 0.000 1.009 31 S CB 1.093 64.289 63.200 -0.006 0.000 0.888 31 S HN 0.579 nan 8.310 nan 0.000 0.553 32 R N 0.608 120.903 120.500 -0.340 0.000 2.115 32 R HA -0.056 4.285 4.340 0.002 0.000 0.230 32 R C 1.384 177.386 176.300 -0.496 0.000 1.111 32 R CA 1.567 57.350 56.100 -0.529 0.000 0.976 32 R CB -0.297 29.517 30.300 -0.810 0.000 0.870 32 R HN 0.868 nan 8.270 nan 0.000 0.445 33 W N -0.505 120.777 121.300 -0.031 0.000 2.576 33 W HA 0.274 4.935 4.660 0.001 0.000 0.275 33 W C 2.282 178.764 176.519 -0.062 0.000 1.241 33 W CA 0.056 57.368 57.345 -0.055 0.000 1.328 33 W CB -0.287 29.137 29.460 -0.062 0.000 1.092 33 W HN 0.194 nan 8.180 nan 0.000 0.586 34 G N 0.934 109.806 108.800 0.119 0.000 2.418 34 G HA2 -0.244 3.717 3.960 0.002 0.000 0.217 34 G HA3 -0.244 3.717 3.960 0.002 0.000 0.217 34 G C 1.429 176.339 174.900 0.017 0.000 1.158 34 G CA 1.536 46.675 45.100 0.065 0.000 0.771 34 G HN 0.110 nan 8.290 nan 0.000 0.545 35 V N 0.958 120.867 119.914 -0.009 0.000 2.343 35 V HA -0.127 3.994 4.120 0.002 0.000 0.247 35 V C 2.897 178.980 176.094 -0.018 0.000 1.051 35 V CA 1.459 63.741 62.300 -0.030 0.000 1.036 35 V CB -0.402 31.391 31.823 -0.050 0.000 0.654 35 V HN 0.341 nan 8.190 nan 0.000 0.451 36 L N -0.839 120.391 121.223 0.013 0.000 2.072 36 L HA -0.118 4.223 4.340 0.002 0.000 0.205 36 L C 2.388 179.244 176.870 -0.024 0.000 1.079 36 L CA 1.503 56.357 54.840 0.022 0.000 0.752 36 L CB -0.534 41.592 42.059 0.112 0.000 0.906 36 L HN 0.255 nan 8.230 nan 0.000 0.436 37 I N 0.091 120.646 120.570 -0.025 0.000 2.151 37 I HA -0.348 3.823 4.170 0.002 0.000 0.243 37 I C 2.460 178.523 176.117 -0.090 0.000 1.080 37 I CA 1.580 62.825 61.300 -0.091 0.000 1.339 37 I CB -0.293 37.655 38.000 -0.087 0.000 1.039 37 I HN 0.213 nan 8.210 nan 0.000 0.409 38 L N -0.317 120.871 121.223 -0.057 0.000 2.141 38 L HA -0.154 4.186 4.340 0.002 0.000 0.209 38 L C 2.452 179.288 176.870 -0.058 0.000 1.094 38 L CA 0.728 55.532 54.840 -0.060 0.000 0.763 38 L CB -0.384 41.628 42.059 -0.079 0.000 0.908 38 L HN 0.112 nan 8.230 nan 0.000 0.437 39 V N -0.304 119.578 119.914 -0.053 0.000 2.407 39 V HA -0.155 3.966 4.120 0.002 0.000 0.245 39 V C 2.692 178.756 176.094 -0.049 0.000 1.041 39 V CA 1.533 63.810 62.300 -0.038 0.000 1.040 39 V CB -0.512 31.297 31.823 -0.024 0.000 0.671 39 V HN 0.429 nan 8.190 nan 0.000 0.455 40 A N 0.063 122.824 122.820 -0.098 0.000 1.908 40 A HA -0.169 4.152 4.320 0.002 0.000 0.218 40 A C 2.100 179.549 177.584 -0.226 0.000 1.181 40 A CA 1.735 53.662 52.037 -0.183 0.000 0.627 40 A CB -0.627 18.177 19.000 -0.325 0.000 0.818 40 A HN 0.514 nan 8.150 nan 0.000 0.445 41 L N -0.876 120.225 121.223 -0.203 0.000 2.549 41 L HA -0.103 4.238 4.340 0.002 0.000 0.229 41 L C 2.492 179.398 176.870 0.060 0.000 1.158 41 L CA 0.469 55.281 54.840 -0.048 0.000 0.842 41 L CB -0.431 41.625 42.059 -0.005 0.000 0.952 41 L HN 0.378 nan 8.230 nan 0.000 0.452 42 R N -0.000 120.519 120.500 0.032 0.000 2.189 42 R HA -0.115 4.226 4.340 0.002 0.000 0.223 42 R C 1.269 177.612 176.300 0.073 0.000 1.092 42 R CA 1.018 57.145 56.100 0.044 0.000 0.989 42 R CB -0.208 30.105 30.300 0.022 0.000 0.876 42 R HN 0.420 nan 8.270 nan 0.000 0.457 43 D N -0.307 120.162 120.400 0.115 0.000 2.317 43 D HA 0.067 4.708 4.640 0.002 0.000 0.211 43 D C 1.073 177.456 176.300 0.138 0.000 0.966 43 D CA 1.048 55.128 54.000 0.134 0.000 0.876 43 D CB 0.499 41.405 40.800 0.176 0.000 0.927 43 D HN 0.361 nan 8.370 nan 0.000 0.519 44 G N -0.302 108.607 108.800 0.183 0.000 2.347 44 G HA2 -0.113 3.848 3.960 0.002 0.000 0.341 44 G HA3 -0.113 3.848 3.960 0.002 0.000 0.341 44 G C -0.620 174.425 174.900 0.242 0.000 1.287 44 G CA -0.740 44.448 45.100 0.146 0.000 0.984 44 G HN -0.040 nan 8.290 nan 0.000 0.526 45 T N 1.320 115.970 114.554 0.159 0.000 2.933 45 T HA 0.443 4.793 4.350 0.002 0.000 0.306 45 T C -0.122 174.671 174.700 0.156 0.000 1.045 45 T CA 0.914 63.128 62.100 0.190 0.000 1.143 45 T CB 0.143 69.082 68.868 0.118 0.000 1.003 45 T HN 0.620 nan 8.240 nan 0.000 0.540 46 H N 0.955 120.102 119.070 0.130 0.000 2.637 46 H HA 0.464 5.021 4.556 0.001 0.000 0.363 46 H C 0.222 175.673 175.328 0.205 0.000 1.131 46 H CA -0.888 55.236 56.048 0.128 0.000 1.183 46 H CB 1.139 30.966 29.762 0.109 0.000 1.637 46 H HN 0.478 nan 8.280 nan 0.000 0.531 47 R N 1.510 122.170 120.500 0.266 0.000 2.577 47 R HA 0.114 4.455 4.340 0.002 0.000 0.269 47 R C 0.617 177.157 176.300 0.401 0.000 1.084 47 R CA -0.530 55.755 56.100 0.309 0.000 1.163 47 R CB 0.769 31.187 30.300 0.198 0.000 1.100 47 R HN 0.566 nan 8.270 nan 0.000 0.547 48 F N 1.861 122.020 119.950 0.349 0.000 2.115 48 F HA -0.326 4.202 4.527 0.001 0.000 0.300 48 F C 2.424 178.306 175.800 0.138 0.000 1.092 48 F CA 2.454 60.622 58.000 0.281 0.000 1.245 48 F CB -0.064 39.098 39.000 0.270 0.000 0.995 48 F HN 0.655 nan 8.300 nan 0.000 0.481 49 S N -0.861 115.042 115.700 0.338 0.000 2.428 49 S HA -0.160 4.311 4.470 0.002 0.000 0.230 49 S C 1.652 176.302 174.600 0.083 0.000 1.014 49 S CA 1.207 59.524 58.200 0.195 0.000 0.957 49 S CB -0.565 62.734 63.200 0.165 0.000 0.784 49 S HN 0.413 nan 8.310 nan 0.000 0.499 50 D N 2.097 122.558 120.400 0.101 0.000 2.117 50 D HA 0.054 4.695 4.640 0.002 0.000 0.198 50 D C 2.001 178.362 176.300 0.101 0.000 0.982 50 D CA 0.936 55.000 54.000 0.106 0.000 0.828 50 D CB -0.470 40.410 40.800 0.134 0.000 0.967 50 D HN 0.376 nan 8.370 nan 0.000 0.464 51 L N 0.338 121.580 121.223 0.030 0.000 1.994 51 L HA -0.152 4.189 4.340 0.002 0.000 0.208 51 L C 2.511 179.267 176.870 -0.190 0.000 1.071 51 L CA 0.954 55.718 54.840 -0.126 0.000 0.745 51 L CB -0.375 41.515 42.059 -0.282 0.000 0.892 51 L HN -0.038 nan 8.230 nan 0.000 0.431 52 R N 0.683 121.015 120.500 -0.280 0.000 2.170 52 R HA -0.146 4.195 4.340 0.002 0.000 0.242 52 R C 1.376 177.601 176.300 -0.125 0.000 1.145 52 R CA 0.984 56.928 56.100 -0.259 0.000 0.984 52 R CB -0.326 29.848 30.300 -0.210 0.000 0.869 52 R HN 0.173 nan 8.270 nan 0.000 0.455 57 G N -0.484 108.325 108.800 0.014 0.000 2.213 57 G HA2 0.007 3.968 3.960 0.002 0.000 0.226 57 G HA3 0.007 3.968 3.960 0.002 0.000 0.226 57 G C 0.518 175.355 174.900 -0.105 0.000 0.992 57 G CA 0.575 45.716 45.100 0.068 0.000 0.632 57 G HN 1.924 nan 8.290 nan 0.000 0.511 58 V N 2.789 122.386 119.914 -0.528 0.000 2.498 58 V HA 0.656 4.777 4.120 0.002 0.000 0.279 58 V C 1.106 176.916 176.094 -0.474 0.000 1.048 58 V CA 0.449 62.144 62.300 -1.009 0.000 0.967 58 V CB 1.387 32.162 31.823 -1.746 0.000 0.988 58 V HN 1.202 nan 8.190 nan 0.000 0.473 59 S N 5.031 120.527 115.700 -0.341 0.000 2.614 59 S HA 0.357 4.828 4.470 0.002 0.000 0.265 59 S C 0.253 174.774 174.600 -0.132 0.000 1.303 59 S CA -0.489 57.614 58.200 -0.162 0.000 1.000 59 S CB 0.718 63.873 63.200 -0.075 0.000 0.935 59 S HN 0.833 nan 8.310 nan 0.000 0.551 64 A N 0.286 123.222 122.820 0.192 0.000 1.940 64 A HA -0.267 4.054 4.320 0.002 0.000 0.219 64 A C 2.076 179.710 177.584 0.084 0.000 1.176 64 A CA 2.379 54.553 52.037 0.229 0.000 0.631 64 A CB -0.657 18.442 19.000 0.165 0.000 0.814 64 A HN 0.712 nan 8.150 nan 0.000 0.446 65 Q N -0.166 119.663 119.800 0.047 0.000 2.083 65 Q HA -0.122 4.219 4.340 0.002 0.000 0.198 65 Q C 2.129 178.124 176.000 -0.007 0.000 0.969 65 Q CA 1.769 57.585 55.803 0.022 0.000 0.838 65 Q CB -0.155 28.604 28.738 0.034 0.000 0.900 65 Q HN 0.618 nan 8.270 nan 0.000 0.436 66 S N 1.298 117.004 115.700 0.010 0.000 2.356 66 S HA -0.152 4.319 4.470 0.002 0.000 0.223 66 S C 1.970 176.542 174.600 -0.047 0.000 1.032 66 S CA 1.228 59.426 58.200 -0.003 0.000 1.005 66 S CB -0.390 62.852 63.200 0.070 0.000 0.867 66 S HN 0.348 nan 8.310 nan 0.000 0.449 67 L N 1.196 122.373 121.223 -0.077 0.000 2.046 67 L HA -0.202 4.138 4.340 0.002 0.000 0.208 67 L C 2.934 179.790 176.870 -0.024 0.000 1.077 67 L CA 1.558 56.319 54.840 -0.133 0.000 0.747 67 L CB -0.474 41.406 42.059 -0.298 0.000 0.896 67 L HN 0.385 nan 8.230 nan 0.000 0.432 68 Q N -0.183 119.618 119.800 0.001 0.000 2.050 68 Q HA -0.212 4.128 4.340 0.002 0.000 0.202 68 Q C 2.255 178.224 176.000 -0.052 0.000 0.980 68 Q CA 1.836 57.643 55.803 0.007 0.000 0.840 68 Q CB -0.117 28.626 28.738 0.010 0.000 0.898 68 Q HN 0.478 nan 8.270 nan 0.000 0.424 69 A N 0.508 123.244 122.820 -0.140 0.000 1.933 69 A HA -0.144 4.177 4.320 0.002 0.000 0.218 69 A C 2.028 179.519 177.584 -0.156 0.000 1.175 69 A CA 1.308 53.158 52.037 -0.311 0.000 0.628 69 A CB -0.674 17.844 19.000 -0.804 0.000 0.814 69 A HN 0.476 nan 8.150 nan 0.000 0.444 70 L N -1.018 120.187 121.223 -0.031 0.000 2.156 70 L HA -0.136 4.205 4.340 0.002 0.000 0.208 70 L C 2.613 179.524 176.870 0.068 0.000 1.095 70 L CA 1.553 56.473 54.840 0.133 0.000 0.770 70 L CB -0.405 41.765 42.059 0.184 0.000 0.914 70 L HN 0.598 nan 8.230 nan 0.000 0.439 71 E N 0.558 120.783 120.200 0.041 0.000 2.072 71 E HA -0.249 4.102 4.350 0.002 0.000 0.190 71 E C 2.114 178.692 176.600 -0.036 0.000 0.982 71 E CA 1.177 57.601 56.400 0.041 0.000 0.803 71 E CB 0.057 29.814 29.700 0.094 0.000 0.755 71 E HN 0.599 nan 8.360 nan 0.000 0.453 72 Q N -0.160 119.610 119.800 -0.050 0.000 2.369 72 Q HA -0.123 4.218 4.340 0.002 0.000 0.206 72 Q C 0.943 176.866 176.000 -0.129 0.000 0.963 72 Q CA 1.091 56.853 55.803 -0.067 0.000 0.894 72 Q CB 0.062 28.777 28.738 -0.038 0.000 0.965 72 Q HN 0.180 nan 8.270 nan 0.000 0.475 73 D N 1.062 121.332 120.400 -0.217 0.000 2.269 73 D HA 0.025 4.666 4.640 0.002 0.000 0.208 73 D C 1.047 176.932 176.300 -0.692 0.000 0.963 73 D CA 1.491 55.216 54.000 -0.457 0.000 0.864 73 D CB 0.255 40.696 40.800 -0.598 0.000 0.936 73 D HN 0.562 nan 8.370 nan 0.000 0.505 74 G N -0.495 108.012 108.800 -0.488 0.000 2.143 74 G HA2 -0.240 3.720 3.960 0.002 0.000 0.175 74 G HA3 -0.240 3.720 3.960 0.002 0.000 0.175 74 G C 0.515 175.324 174.900 -0.152 0.000 1.004 74 G CA -0.110 44.814 45.100 -0.293 0.000 0.671 74 G HN 0.204 nan 8.290 nan 0.000 0.512 75 F N 0.240 120.220 119.950 0.050 0.000 2.714 75 F HA 0.508 5.036 4.527 0.001 0.000 0.294 75 F C 1.328 177.165 175.800 0.060 0.000 1.120 75 F CA -0.193 57.836 58.000 0.049 0.000 1.398 75 F CB 0.200 39.227 39.000 0.044 0.000 1.120 75 F HN 0.129 nan 8.300 nan 0.000 0.589 76 L N -0.196 121.156 121.223 0.215 0.000 2.381 76 L HA 0.419 4.760 4.340 0.002 0.000 0.268 76 L C -0.738 176.225 176.870 0.154 0.000 0.997 76 L CA -0.813 54.147 54.840 0.200 0.000 0.818 76 L CB 1.929 44.135 42.059 0.246 0.000 1.310 76 L HN -0.193 nan 8.230 nan 0.000 0.416 77 N N 1.550 120.337 118.700 0.145 0.000 2.434 77 N HA 0.367 5.108 4.740 0.002 0.000 0.272 77 N C -0.786 174.773 175.510 0.081 0.000 1.040 77 N CA -0.627 52.479 53.050 0.093 0.000 0.956 77 N CB 1.277 39.805 38.487 0.068 0.000 1.108 77 N HN 0.412 nan 8.380 nan 0.000 0.481 78 R N 2.961 123.470 120.500 0.014 0.000 2.360 78 R HA 0.409 4.750 4.340 0.002 0.000 0.318 78 R C -1.712 174.487 176.300 -0.168 0.000 0.950 78 R CA -0.518 55.501 56.100 -0.135 0.000 0.837 78 R CB 0.710 30.980 30.300 -0.050 0.000 1.165 78 R HN 0.289 nan 8.270 nan 0.000 0.458 79 V N 3.244 123.025 119.914 -0.222 0.000 2.409 79 V HA 0.282 4.403 4.120 0.002 0.000 0.291 79 V C 0.098 175.989 176.094 -0.339 0.000 1.020 79 V CA -0.705 61.440 62.300 -0.259 0.000 0.848 79 V CB 1.686 33.373 31.823 -0.227 0.000 0.990 79 V HN 0.750 nan 8.190 nan 0.000 0.430 80 S N 3.643 119.117 115.700 -0.377 0.000 2.565 80 S HA 0.563 5.034 4.470 0.002 0.000 0.274 80 S C -0.887 173.352 174.600 -0.602 0.000 1.309 80 S CA -0.116 57.877 58.200 -0.346 0.000 1.043 80 S CB 0.255 63.319 63.200 -0.228 0.000 0.939 80 S HN 0.576 nan 8.310 nan 0.000 0.504 81 Y N 3.211 123.307 120.300 -0.341 0.000 2.646 81 Y HA 0.301 4.852 4.550 0.002 0.000 0.334 81 Y C -1.613 174.111 175.900 -0.293 0.000 1.004 81 Y CA -1.965 55.894 58.100 -0.402 0.000 1.301 81 Y CB 1.115 39.105 38.460 -0.783 0.000 1.093 81 Y HN 0.542 nan 8.280 nan 0.000 0.530 82 P HA -0.128 nan 4.420 nan 0.000 0.228 82 P C 0.824 178.120 177.300 -0.006 0.000 1.151 82 P CA 0.699 63.773 63.100 -0.044 0.000 0.770 82 P CB 0.605 32.276 31.700 -0.050 0.000 0.786 83 V N 0.859 120.785 119.914 0.020 0.000 3.096 83 V HA -0.009 4.112 4.120 0.002 0.000 0.306 83 V C 0.303 176.434 176.094 0.061 0.000 1.088 83 V CA -0.104 62.223 62.300 0.046 0.000 1.129 83 V CB 1.299 33.168 31.823 0.076 0.000 1.014 83 V HN -0.219 nan 8.190 nan 0.000 0.486 84 V N 7.525 127.471 119.914 0.054 0.000 2.432 84 V HA 0.335 4.456 4.120 0.002 0.000 0.275 84 V C -1.620 174.511 176.094 0.062 0.000 1.043 84 V CA -1.164 61.168 62.300 0.053 0.000 0.925 84 V CB 0.990 32.831 31.823 0.030 0.000 0.985 84 V HN 0.961 nan 8.190 nan 0.000 0.466 85 P HA 0.336 nan 4.420 nan 0.000 0.275 85 P C -2.755 174.643 177.300 0.162 0.000 1.227 85 P CA -1.559 61.592 63.100 0.084 0.000 0.781 85 P CB 0.418 32.156 31.700 0.063 0.000 0.906 86 P HA 0.096 nan 4.420 nan 0.000 0.271 86 P C -0.468 176.941 177.300 0.182 0.000 1.216 86 P CA 0.467 63.622 63.100 0.091 0.000 0.776 86 P CB 0.528 32.242 31.700 0.023 0.000 0.881 87 H N -0.012 119.110 119.070 0.087 0.000 2.946 87 H HA 0.632 5.189 4.556 0.002 0.000 0.365 87 H C -1.475 173.934 175.328 0.134 0.000 1.197 87 H CA -1.234 54.873 56.048 0.098 0.000 1.131 87 H CB 1.466 31.273 29.762 0.075 0.000 1.849 87 H HN 0.252 nan 8.280 nan 0.000 0.555 88 V N 0.788 120.814 119.914 0.187 0.000 2.540 88 V HA 0.352 4.473 4.120 0.002 0.000 0.302 88 V C -0.743 175.378 176.094 0.046 0.000 1.035 88 V CA -0.420 61.901 62.300 0.036 0.000 0.873 88 V CB 1.796 33.591 31.823 -0.046 0.000 0.992 88 V HN 0.895 nan 8.190 nan 0.000 0.428 89 E N 4.437 124.613 120.200 -0.040 0.000 2.207 89 E HA 0.576 4.926 4.350 0.002 0.000 0.270 89 E C -1.940 174.465 176.600 -0.324 0.000 0.927 89 E CA -0.494 55.901 56.400 -0.009 0.000 0.799 89 E CB 2.267 32.102 29.700 0.226 0.000 1.172 89 E HN 0.707 nan 8.360 nan 0.000 0.404 90 Y N 0.576 120.987 120.300 0.186 0.000 2.376 90 Y HA 0.429 4.980 4.550 0.002 0.000 0.340 90 Y C 0.076 176.062 175.900 0.143 0.000 0.965 90 Y CA -0.609 57.578 58.100 0.145 0.000 1.078 90 Y CB 2.051 40.584 38.460 0.122 0.000 1.193 90 Y HN 0.488 nan 8.280 nan 0.000 0.452 91 S N 1.745 117.593 115.700 0.248 0.000 2.685 91 S HA 0.757 5.228 4.470 0.002 0.000 0.282 91 S C -1.376 173.324 174.600 0.168 0.000 1.159 91 S CA -1.147 57.169 58.200 0.193 0.000 0.833 91 S CB 1.197 64.486 63.200 0.148 0.000 1.151 91 S HN 0.530 nan 8.310 nan 0.000 0.485 92 L N 2.382 123.686 121.223 0.134 0.000 2.349 92 L HA 0.430 4.771 4.340 0.002 0.000 0.275 92 L C 1.164 178.103 176.870 0.115 0.000 1.115 92 L CA -0.554 54.360 54.840 0.124 0.000 0.820 92 L CB 1.038 43.152 42.059 0.090 0.000 1.135 92 L HN 0.983 nan 8.230 nan 0.000 0.445 93 T N -0.471 114.162 114.554 0.131 0.000 2.788 93 T HA 0.198 4.549 4.350 0.002 0.000 0.287 93 T C -1.834 172.928 174.700 0.103 0.000 1.007 93 T CA -1.524 60.643 62.100 0.111 0.000 1.005 93 T CB 0.923 69.862 68.868 0.118 0.000 1.012 93 T HN 0.349 nan 8.240 nan 0.000 0.530 94 P HA -0.082 nan 4.420 nan 0.000 0.216 94 P C 1.706 179.061 177.300 0.091 0.000 1.153 94 P CA 0.454 63.598 63.100 0.073 0.000 0.858 94 P CB -0.089 31.646 31.700 0.059 0.000 0.789 95 L N -0.424 120.874 121.223 0.126 0.000 2.042 95 L HA -0.065 4.276 4.340 0.002 0.000 0.210 95 L C 2.281 179.293 176.870 0.236 0.000 1.076 95 L CA 2.329 57.282 54.840 0.188 0.000 0.749 95 L CB -1.529 40.663 42.059 0.221 0.000 0.893 95 L HN -0.036 nan 8.230 nan 0.000 0.432 96 G N -1.621 107.337 108.800 0.264 0.000 2.422 96 G HA2 -0.204 3.757 3.960 0.002 0.000 0.218 96 G HA3 -0.204 3.757 3.960 0.002 0.000 0.218 96 G C 1.414 176.319 174.900 0.009 0.000 1.140 96 G CA 0.625 45.824 45.100 0.165 0.000 0.775 96 G HN 0.504 nan 8.290 nan 0.000 0.545 97 E N 0.229 120.454 120.200 0.042 0.000 2.077 97 E HA -0.168 4.183 4.350 0.002 0.000 0.193 97 E C 2.634 179.227 176.600 -0.012 0.000 0.989 97 E CA 1.069 57.478 56.400 0.015 0.000 0.800 97 E CB -0.105 29.615 29.700 0.034 0.000 0.746 97 E HN 0.549 nan 8.360 nan 0.000 0.452 98 Q N 0.331 120.128 119.800 -0.005 0.000 1.993 98 Q HA -0.138 4.202 4.340 0.002 0.000 0.202 98 Q C 2.452 178.410 176.000 -0.069 0.000 0.984 98 Q CA 1.368 57.160 55.803 -0.018 0.000 0.837 98 Q CB -0.304 28.441 28.738 0.011 0.000 0.902 98 Q HN 0.159 nan 8.270 nan 0.000 0.423 99 V N 0.341 120.168 119.914 -0.146 0.000 2.407 99 V HA -0.256 3.865 4.120 0.002 0.000 0.248 99 V C 2.346 178.319 176.094 -0.202 0.000 1.055 99 V CA 2.165 64.320 62.300 -0.241 0.000 1.049 99 V CB -0.210 31.278 31.823 -0.558 0.000 0.662 99 V HN 0.416 nan 8.190 nan 0.000 0.455 100 S N -0.787 114.807 115.700 -0.177 0.000 2.382 100 S HA -0.113 4.357 4.470 0.002 0.000 0.228 100 S C 0.938 175.497 174.600 -0.069 0.000 1.027 100 S CA 1.060 59.190 58.200 -0.116 0.000 0.991 100 S CB -0.563 62.589 63.200 -0.080 0.000 0.823 100 S HN 0.753 nan 8.310 nan 0.000 0.469 104 A N 0.619 123.424 122.820 -0.025 0.000 1.898 104 A HA 0.076 4.397 4.320 0.002 0.000 0.216 104 A C 2.239 179.835 177.584 0.020 0.000 1.181 104 A CA 2.624 54.659 52.037 -0.003 0.000 0.620 104 A CB -0.624 18.373 19.000 -0.006 0.000 0.819 104 A HN 0.971 nan 8.150 nan 0.000 0.442 105 A N -0.319 122.512 122.820 0.019 0.000 1.892 105 A HA -0.122 4.199 4.320 0.002 0.000 0.218 105 A C 2.167 179.800 177.584 0.082 0.000 1.188 105 A CA 1.909 53.974 52.037 0.046 0.000 0.631 105 A CB -0.678 18.337 19.000 0.025 0.000 0.822 105 A HN 0.725 nan 8.150 nan 0.000 0.447 106 L N -0.446 120.802 121.223 0.042 0.000 2.027 106 L HA -0.013 4.328 4.340 0.002 0.000 0.206 106 L C 2.719 179.658 176.870 0.115 0.000 1.074 106 L CA 2.239 57.111 54.840 0.053 0.000 0.745 106 L CB -0.849 41.200 42.059 -0.018 0.000 0.898 106 L HN 0.348 nan 8.230 nan 0.000 0.433 107 A N -0.565 122.294 122.820 0.064 0.000 1.883 107 A HA -0.261 4.060 4.320 0.002 0.000 0.217 107 A C 1.998 179.628 177.584 0.077 0.000 1.186 107 A CA 2.064 54.135 52.037 0.057 0.000 0.624 107 A CB -1.055 17.956 19.000 0.019 0.000 0.822 107 A HN 0.543 nan 8.150 nan 0.000 0.444 108 D N -1.581 118.864 120.400 0.075 0.000 2.123 108 D HA -0.197 4.444 4.640 0.002 0.000 0.196 108 D C 1.539 177.894 176.300 0.092 0.000 0.992 108 D CA 1.361 55.400 54.000 0.065 0.000 0.833 108 D CB -0.487 40.347 40.800 0.055 0.000 0.954 108 D HN 0.756 nan 8.370 nan 0.000 0.455 109 W N 1.152 122.441 121.300 -0.019 0.000 2.363 109 W HA -0.106 4.555 4.660 0.002 0.000 0.296 109 W C 2.032 178.541 176.519 -0.018 0.000 1.212 109 W CA 1.153 58.488 57.345 -0.017 0.000 1.260 109 W CB -0.183 29.267 29.460 -0.017 0.000 1.131 109 W HN -0.090 nan 8.180 nan 0.000 0.530 110 I N 0.335 121.095 120.570 0.316 0.000 2.233 110 I HA -0.257 3.914 4.170 0.002 0.000 0.243 110 I C 2.197 178.297 176.117 -0.027 0.000 1.093 110 I CA 1.660 63.080 61.300 0.200 0.000 1.380 110 I CB -0.684 37.447 38.000 0.218 0.000 1.067 110 I HN -0.000 nan 8.210 nan 0.000 0.413 111 E N 0.586 120.774 120.200 -0.020 0.000 2.085 111 E HA -0.261 4.090 4.350 0.002 0.000 0.194 111 E C 2.059 178.592 176.600 -0.113 0.000 0.994 111 E CA 1.126 57.495 56.400 -0.052 0.000 0.801 111 E CB -0.160 29.524 29.700 -0.027 0.000 0.743 111 E HN 0.256 nan 8.360 nan 0.000 0.453 112 L N 1.323 122.443 121.223 -0.170 0.000 2.156 112 L HA -0.040 4.301 4.340 0.002 0.000 0.208 112 L C 1.088 177.756 176.870 -0.338 0.000 1.095 112 L CA 1.719 56.420 54.840 -0.232 0.000 0.770 112 L CB -0.336 41.574 42.059 -0.247 0.000 0.914 112 L HN 0.053 nan 8.230 nan 0.000 0.439 113 N N -0.658 117.727 118.700 -0.525 0.000 2.203 113 N HA -0.009 4.732 4.740 0.002 0.000 0.207 113 N C 1.547 176.861 175.510 -0.326 0.000 1.130 113 N CA 0.040 52.739 53.050 -0.584 0.000 0.861 113 N CB 0.723 38.474 38.487 -1.226 0.000 1.005 113 N HN 0.203 nan 8.380 nan 0.000 0.507 114 L N 2.762 123.858 121.223 -0.211 0.000 1.990 114 L HA -0.063 4.278 4.340 0.002 0.000 0.213 114 L C -0.918 175.903 176.870 -0.082 0.000 1.072 114 L CA 2.281 57.058 54.840 -0.105 0.000 0.755 114 L CB -1.202 40.813 42.059 -0.072 0.000 0.889 114 L HN -0.007 nan 8.230 nan 0.000 0.432 115 P HA -0.231 nan 4.420 nan 0.000 0.216 115 P C 1.488 178.756 177.300 -0.055 0.000 1.150 115 P CA 1.542 64.604 63.100 -0.063 0.000 0.843 115 P CB -0.084 31.576 31.700 -0.065 0.000 0.787 116 Q N -0.442 119.315 119.800 -0.072 0.000 2.119 116 Q HA -0.111 4.230 4.340 0.002 0.000 0.201 116 Q C 1.872 177.859 176.000 -0.022 0.000 0.972 116 Q CA 1.229 57.003 55.803 -0.048 0.000 0.847 116 Q CB -0.318 28.385 28.738 -0.059 0.000 0.903 116 Q HN 0.042 nan 8.270 nan 0.000 0.433 117 V N 0.957 120.858 119.914 -0.022 0.000 2.270 117 V HA -0.278 3.843 4.120 0.002 0.000 0.245 117 V C 2.312 178.408 176.094 0.003 0.000 1.043 117 V CA 1.477 63.783 62.300 0.011 0.000 1.014 117 V CB -0.521 31.321 31.823 0.031 0.000 0.645 117 V HN 0.412 nan 8.190 nan 0.000 0.447 118 L N 0.306 121.524 121.223 -0.010 0.000 2.079 118 L HA -0.175 4.165 4.340 0.002 0.000 0.210 118 L C 2.615 179.480 176.870 -0.008 0.000 1.081 118 L CA 1.657 56.492 54.840 -0.009 0.000 0.752 118 L CB -0.839 41.210 42.059 -0.016 0.000 0.896 118 L HN 0.393 nan 8.230 nan 0.000 0.433 119 A N -0.858 121.955 122.820 -0.012 0.000 2.172 119 A HA -0.212 4.109 4.320 0.002 0.000 0.216 119 A C 2.157 179.740 177.584 -0.003 0.000 1.154 119 A CA 1.376 53.407 52.037 -0.009 0.000 0.701 119 A CB -0.266 18.726 19.000 -0.013 0.000 0.789 119 A HN 0.401 nan 8.150 nan 0.000 0.465 120 Q N 0.095 119.896 119.800 0.002 0.000 2.226 120 Q HA 0.089 4.430 4.340 0.002 0.000 0.199 120 Q C 0.566 176.570 176.000 0.007 0.000 0.945 120 Q CA 0.473 56.280 55.803 0.007 0.000 0.861 120 Q CB 0.102 28.850 28.738 0.016 0.000 0.953 120 Q HN 0.577 nan 8.270 nan 0.000 0.490 121 R N 1.820 122.323 120.500 0.005 0.000 2.343 121 R HA 0.162 4.503 4.340 0.002 0.000 0.326 121 R C -0.647 175.654 176.300 0.001 0.000 1.055 121 R CA 0.213 56.315 56.100 0.004 0.000 0.961 121 R CB 0.158 30.460 30.300 0.003 0.000 0.978 121 R HN 0.223 nan 8.270 nan 0.000 0.443 122 E N 0.000 120.201 120.200 0.002 0.000 2.725 122 E HA 0.000 4.351 4.350 0.002 0.000 0.291 122 E CA 0.000 56.400 56.400 0.000 0.000 0.976 122 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440