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 2q91_1_B DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFPDKQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.016 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 C N 2.253 121.562 119.300 0.015 0.000 2.634 3 C HA 0.305 4.762 4.460 -0.005 0.000 0.418 3 C C -0.454 174.547 174.990 0.017 0.000 1.373 3 C CA 0.141 59.168 59.018 0.015 0.000 1.756 3 C CB 0.267 28.014 27.740 0.012 0.000 2.589 3 C HN 0.467 nan 8.230 nan 0.000 0.602 4 P HA -0.126 nan 4.420 nan 0.000 0.216 4 P C 1.606 178.918 177.300 0.021 0.000 1.150 4 P CA 0.800 63.912 63.100 0.021 0.000 0.837 4 P CB 0.045 31.758 31.700 0.021 0.000 0.786 5 L N -0.000 121.232 121.223 0.016 0.000 2.093 5 L HA -0.109 4.228 4.340 -0.005 0.000 0.208 5 L C 2.053 178.935 176.870 0.020 0.000 1.085 5 L CA 1.835 56.683 54.840 0.013 0.000 0.755 5 L CB -1.123 40.938 42.059 0.004 0.000 0.904 5 L HN -0.057 nan 8.230 nan 0.000 0.435 6 E N -0.659 119.553 120.200 0.021 0.000 2.072 6 E HA -0.222 4.125 4.350 -0.005 0.000 0.191 6 E C 2.081 178.702 176.600 0.035 0.000 0.985 6 E CA 1.147 57.563 56.400 0.027 0.000 0.801 6 E CB -0.077 29.636 29.700 0.021 0.000 0.750 6 E HN 0.482 nan 8.360 nan 0.000 0.452 7 K N 0.610 121.030 120.400 0.033 0.000 2.057 7 K HA -0.132 4.185 4.320 -0.005 0.000 0.207 7 K C 2.268 178.898 176.600 0.051 0.000 1.049 7 K CA 1.039 57.351 56.287 0.040 0.000 0.931 7 K CB -0.193 32.328 32.500 0.035 0.000 0.714 7 K HN 0.045 nan 8.250 nan 0.000 0.440 8 A N 1.812 124.658 122.820 0.045 0.000 1.883 8 A HA -0.169 4.147 4.320 -0.005 0.000 0.217 8 A C 2.202 179.826 177.584 0.068 0.000 1.186 8 A CA 1.390 53.457 52.037 0.049 0.000 0.624 8 A CB -0.740 18.278 19.000 0.030 0.000 0.822 8 A HN 0.170 nan 8.150 nan 0.000 0.444 9 L N -0.591 120.671 121.223 0.065 0.000 2.046 9 L HA -0.208 4.129 4.340 -0.005 0.000 0.208 9 L C 2.127 179.074 176.870 0.128 0.000 1.077 9 L CA 1.479 56.375 54.840 0.093 0.000 0.747 9 L CB -0.718 41.386 42.059 0.076 0.000 0.896 9 L HN 0.302 nan 8.230 nan 0.000 0.432 10 D N -0.289 120.171 120.400 0.099 0.000 2.144 10 D HA -0.144 4.493 4.640 -0.005 0.000 0.199 10 D C 2.326 178.707 176.300 0.136 0.000 0.984 10 D CA 1.104 55.166 54.000 0.103 0.000 0.834 10 D CB -0.106 40.736 40.800 0.069 0.000 0.955 10 D HN 0.113 nan 8.370 nan 0.000 0.465 11 V N 0.835 120.827 119.914 0.130 0.000 2.358 11 V HA -0.232 3.885 4.120 -0.005 0.000 0.246 11 V C 2.517 178.748 176.094 0.227 0.000 1.047 11 V CA 1.228 63.620 62.300 0.153 0.000 1.035 11 V CB -0.384 31.511 31.823 0.119 0.000 0.658 11 V HN 0.193 nan 8.190 nan 0.000 0.452 12 M N -0.625 119.118 119.600 0.238 0.000 2.108 12 M HA -0.180 4.297 4.480 -0.005 0.000 0.261 12 M C 2.188 178.830 176.300 0.569 0.000 1.066 12 M CA 1.749 57.264 55.300 0.359 0.000 1.107 12 M CB -0.528 32.224 32.600 0.252 0.000 1.356 12 M HN 0.235 nan 8.290 nan 0.000 0.406 13 V N 0.061 120.253 119.914 0.464 0.000 2.270 13 V HA -0.246 3.871 4.120 -0.005 0.000 0.245 13 V C 2.524 178.883 176.094 0.441 0.000 1.043 13 V CA 2.180 64.756 62.300 0.460 0.000 1.014 13 V CB -1.001 30.953 31.823 0.219 0.000 0.645 13 V HN 0.622 nan 8.190 nan 0.000 0.447 14 S N -0.343 115.538 115.700 0.302 0.000 2.382 14 S HA -0.219 4.248 4.470 -0.005 0.000 0.228 14 S C 1.907 176.664 174.600 0.262 0.000 1.027 14 S CA 1.929 60.273 58.200 0.240 0.000 0.991 14 S CB -0.867 62.416 63.200 0.138 0.000 0.823 14 S HN 0.578 nan 8.310 nan 0.000 0.469 15 T N 1.573 116.308 114.554 0.303 0.000 2.821 15 T HA 0.040 4.387 4.350 -0.005 0.000 0.267 15 T C 1.239 176.125 174.700 0.309 0.000 1.046 15 T CA 1.249 63.540 62.100 0.318 0.000 1.139 15 T CB -0.571 68.520 68.868 0.373 0.000 0.871 15 T HN 0.470 nan 8.240 nan 0.000 0.454 16 F N 1.868 121.851 119.950 0.054 0.000 2.095 16 F HA -0.201 4.322 4.527 -0.006 0.000 0.298 16 F C 2.503 178.205 175.800 -0.163 0.000 1.104 16 F CA 1.537 59.369 58.000 -0.279 0.000 1.232 16 F CB -0.321 38.406 39.000 -0.456 0.000 0.987 16 F HN 0.270 nan 8.300 nan 0.000 0.475 17 H N 0.020 119.163 119.070 0.121 0.000 2.428 17 H HA -0.120 4.433 4.556 -0.005 0.000 0.296 17 H C 2.263 177.490 175.328 -0.168 0.000 1.062 17 H CA 1.412 57.436 56.048 -0.039 0.000 1.350 17 H CB -0.343 29.442 29.762 0.038 0.000 1.403 17 H HN 0.330 nan 8.280 nan 0.000 0.533 18 K N 0.527 120.891 120.400 -0.059 0.000 2.160 18 K HA -0.207 4.110 4.320 -0.005 0.000 0.206 18 K C 1.087 177.311 176.600 -0.628 0.000 1.047 18 K CA 1.693 57.778 56.287 -0.337 0.000 0.930 18 K CB 0.065 32.339 32.500 -0.377 0.000 0.720 18 K HN 0.248 nan 8.250 nan 0.000 0.450 19 Y N -0.849 119.343 120.300 -0.179 0.000 2.558 19 Y HA 0.050 4.597 4.550 -0.005 0.000 0.273 19 Y C 2.554 178.260 175.900 -0.323 0.000 1.100 19 Y CA 0.500 58.469 58.100 -0.219 0.000 1.276 19 Y CB 0.094 38.438 38.460 -0.193 0.000 1.196 19 Y HN 0.146 nan 8.280 nan 0.000 0.527 20 S N -0.511 114.942 115.700 -0.412 0.000 2.423 20 S HA -0.075 4.392 4.470 -0.005 0.000 0.231 20 S C 2.072 176.472 174.600 -0.332 0.000 1.014 20 S CA 1.108 58.994 58.200 -0.523 0.000 0.965 20 S CB -0.836 61.755 63.200 -1.014 0.000 0.785 20 S HN 0.403 nan 8.310 nan 0.000 0.495 21 G N 0.942 109.575 108.800 -0.278 0.000 2.920 21 G HA2 0.118 4.075 3.960 -0.005 0.000 0.208 21 G HA3 0.118 4.075 3.960 -0.005 0.000 0.208 21 G C 1.337 176.133 174.900 -0.173 0.000 1.159 21 G CA -0.138 44.823 45.100 -0.232 0.000 0.784 21 G HN 0.530 nan 8.290 nan 0.000 0.535 22 K N -0.028 120.281 120.400 -0.152 0.000 2.103 22 K HA 0.052 4.369 4.320 -0.005 0.000 0.204 22 K C 0.276 176.822 176.600 -0.090 0.000 1.052 22 K CA 0.808 57.029 56.287 -0.109 0.000 0.945 22 K CB 0.134 32.585 32.500 -0.081 0.000 0.722 22 K HN 0.370 nan 8.250 nan 0.000 0.443 23 E N -1.076 119.068 120.200 -0.094 0.000 2.331 23 E HA 0.347 4.694 4.350 -0.005 0.000 0.275 23 E C -0.199 176.358 176.600 -0.072 0.000 0.895 23 E CA -0.471 55.886 56.400 -0.072 0.000 0.753 23 E CB 2.131 31.795 29.700 -0.060 0.000 1.216 23 E HN 0.176 nan 8.360 nan 0.000 0.434 24 G N 2.988 111.756 108.800 -0.053 0.000 2.596 24 G HA2 -0.322 3.634 3.960 -0.005 0.000 0.295 24 G HA3 -0.322 3.634 3.960 -0.005 0.000 0.295 24 G C -0.133 174.742 174.900 -0.042 0.000 1.240 24 G CA 0.298 45.376 45.100 -0.036 0.000 0.985 24 G HN 0.705 nan 8.290 nan 0.000 0.555 25 D N 1.286 121.677 120.400 -0.015 0.000 2.520 25 D HA 0.092 4.729 4.640 -0.005 0.000 0.243 25 D C 1.602 177.855 176.300 -0.079 0.000 1.160 25 D CA 0.363 54.371 54.000 0.014 0.000 0.877 25 D CB 0.470 41.313 40.800 0.071 0.000 1.150 25 D HN 0.472 nan 8.370 nan 0.000 0.494 26 K N 3.017 123.289 120.400 -0.214 0.000 2.486 26 K HA -0.038 4.279 4.320 -0.005 0.000 0.194 26 K C 0.650 176.860 176.600 -0.650 0.000 1.033 26 K CA 0.441 56.437 56.287 -0.484 0.000 1.004 26 K CB 0.252 32.351 32.500 -0.668 0.000 0.798 26 K HN 0.424 nan 8.250 nan 0.000 0.495 27 F N 0.936 120.923 119.950 0.061 0.000 2.661 27 F HA 0.248 4.772 4.527 -0.005 0.000 0.306 27 F C 0.072 176.015 175.800 0.239 0.000 1.094 27 F CA -0.240 57.858 58.000 0.162 0.000 1.254 27 F CB 0.478 39.575 39.000 0.161 0.000 1.040 27 F HN -0.303 nan 8.300 nan 0.000 0.562 28 K N 0.599 121.098 120.400 0.165 0.000 2.477 28 K HA 0.590 4.907 4.320 -0.005 0.000 0.255 28 K C -1.189 175.364 176.600 -0.077 0.000 0.952 28 K CA -0.850 55.530 56.287 0.155 0.000 0.826 28 K CB 2.920 35.515 32.500 0.158 0.000 1.331 28 K HN -0.111 nan 8.250 nan 0.000 0.437 29 L N 3.260 124.434 121.223 -0.083 0.000 2.265 29 L HA 0.234 4.571 4.340 -0.005 0.000 0.288 29 L C 0.335 177.169 176.870 -0.061 0.000 1.058 29 L CA -0.778 53.977 54.840 -0.143 0.000 0.809 29 L CB 0.380 42.355 42.059 -0.141 0.000 1.179 29 L HN 0.694 nan 8.230 nan 0.000 0.429 30 N N 2.418 121.075 118.700 -0.071 0.000 2.366 30 N HA 0.070 4.807 4.740 -0.005 0.000 0.277 30 N C 0.688 176.155 175.510 -0.072 0.000 1.275 30 N CA -0.677 52.341 53.050 -0.053 0.000 0.964 30 N CB 0.544 39.002 38.487 -0.048 0.000 1.167 30 N HN 0.322 nan 8.380 nan 0.000 0.568 31 K N -0.204 120.156 120.400 -0.067 0.000 2.032 31 K HA -0.064 4.253 4.320 -0.005 0.000 0.209 31 K C 1.632 178.129 176.600 -0.172 0.000 1.048 31 K CA 1.812 58.040 56.287 -0.098 0.000 0.927 31 K CB -0.696 31.762 32.500 -0.071 0.000 0.712 31 K HN 0.536 nan 8.250 nan 0.000 0.441 32 S N 0.663 116.277 115.700 -0.143 0.000 2.368 32 S HA -0.125 4.342 4.470 -0.005 0.000 0.225 32 S C 1.729 176.233 174.600 -0.160 0.000 1.030 32 S CA 1.525 59.627 58.200 -0.164 0.000 0.999 32 S CB -0.325 62.812 63.200 -0.105 0.000 0.844 32 S HN 0.427 nan 8.310 nan 0.000 0.459 33 E N 0.814 120.943 120.200 -0.118 0.000 2.072 33 E HA -0.105 4.242 4.350 -0.005 0.000 0.191 33 E C 2.078 178.586 176.600 -0.154 0.000 0.985 33 E CA 0.829 57.175 56.400 -0.090 0.000 0.801 33 E CB -0.248 29.401 29.700 -0.086 0.000 0.750 33 E HN 0.266 nan 8.360 nan 0.000 0.452 34 L N 1.772 122.901 121.223 -0.156 0.000 2.083 34 L HA -0.183 4.154 4.340 -0.005 0.000 0.209 34 L C 2.201 178.967 176.870 -0.175 0.000 1.083 34 L CA 1.813 56.572 54.840 -0.134 0.000 0.752 34 L CB -0.234 41.777 42.059 -0.081 0.000 0.899 34 L HN -0.080 nan 8.230 nan 0.000 0.433 35 K N -0.513 119.669 120.400 -0.363 0.000 2.032 35 K HA -0.264 4.053 4.320 -0.005 0.000 0.209 35 K C 2.160 178.592 176.600 -0.279 0.000 1.048 35 K CA 1.949 57.873 56.287 -0.606 0.000 0.927 35 K CB -0.204 31.742 32.500 -0.923 0.000 0.712 35 K HN 0.519 nan 8.250 nan 0.000 0.441 36 E N 0.648 120.693 120.200 -0.260 0.000 2.051 36 E HA -0.192 4.155 4.350 -0.005 0.000 0.192 36 E C 2.188 178.486 176.600 -0.504 0.000 0.991 36 E CA 0.920 57.179 56.400 -0.234 0.000 0.799 36 E CB -0.058 29.600 29.700 -0.070 0.000 0.748 36 E HN 0.337 nan 8.360 nan 0.000 0.449 37 L N 0.647 121.402 121.223 -0.779 0.000 1.989 37 L HA -0.231 4.106 4.340 -0.005 0.000 0.211 37 L C 2.421 179.122 176.870 -0.280 0.000 1.071 37 L CA 1.201 55.493 54.840 -0.914 0.000 0.749 37 L CB -0.189 41.538 42.059 -0.553 0.000 0.890 37 L HN 0.225 nan 8.230 nan 0.000 0.431 38 L N -0.865 120.325 121.223 -0.055 0.000 1.989 38 L HA -0.262 4.075 4.340 -0.005 0.000 0.211 38 L C 2.518 179.470 176.870 0.137 0.000 1.071 38 L CA 2.106 57.038 54.840 0.154 0.000 0.749 38 L CB -0.801 41.459 42.059 0.336 0.000 0.890 38 L HN 0.313 nan 8.230 nan 0.000 0.431 39 T N -0.911 113.710 114.554 0.110 0.000 2.720 39 T HA -0.202 4.145 4.350 -0.005 0.000 0.268 39 T C 2.004 176.740 174.700 0.060 0.000 1.037 39 T CA 1.394 63.556 62.100 0.104 0.000 1.144 39 T CB -0.162 68.762 68.868 0.094 0.000 0.864 39 T HN 0.291 nan 8.240 nan 0.000 0.444 40 R N 0.166 120.673 120.500 0.010 0.000 2.140 40 R HA 0.108 4.445 4.340 -0.005 0.000 0.213 40 R C 2.172 178.516 176.300 0.073 0.000 1.059 40 R CA 0.706 56.838 56.100 0.052 0.000 1.000 40 R CB 0.210 30.568 30.300 0.097 0.000 0.910 40 R HN 0.320 nan 8.270 nan 0.000 0.455 41 E N -0.264 119.965 120.200 0.049 0.000 2.399 41 E HA 0.136 4.483 4.350 -0.005 0.000 0.205 41 E C 0.590 177.244 176.600 0.090 0.000 0.906 41 E CA 0.425 56.880 56.400 0.091 0.000 0.998 41 E CB 0.853 30.624 29.700 0.118 0.000 1.002 41 E HN 0.179 nan 8.360 nan 0.000 0.501 42 L N 2.742 124.023 121.223 0.097 0.000 3.083 42 L HA 0.210 4.547 4.340 -0.005 0.000 0.286 42 L C -1.699 175.268 176.870 0.163 0.000 1.307 42 L CA -0.901 54.011 54.840 0.120 0.000 0.897 42 L CB 1.130 43.259 42.059 0.118 0.000 1.306 42 L HN -0.110 nan 8.230 nan 0.000 0.569 43 P HA -0.109 nan 4.420 nan 0.000 0.220 43 P C 1.269 178.632 177.300 0.105 0.000 1.148 43 P CA 1.080 64.248 63.100 0.114 0.000 0.803 43 P CB 0.385 32.133 31.700 0.081 0.000 0.782 44 S N -0.722 115.038 115.700 0.101 0.000 2.442 44 S HA -0.121 4.346 4.470 -0.005 0.000 0.236 44 S C 1.557 176.213 174.600 0.094 0.000 1.007 44 S CA 0.654 58.899 58.200 0.075 0.000 0.965 44 S CB -1.102 62.137 63.200 0.064 0.000 0.773 44 S HN 0.115 nan 8.310 nan 0.000 0.504 45 F N 2.265 122.230 119.950 0.025 0.000 2.031 45 F HA 0.001 4.526 4.527 -0.005 0.000 0.295 45 F C 1.767 177.583 175.800 0.026 0.000 1.133 45 F CA 1.438 59.460 58.000 0.037 0.000 1.188 45 F CB -0.354 38.695 39.000 0.082 0.000 0.974 45 F HN 0.065 nan 8.300 nan 0.000 0.473 46 L N -0.468 120.755 121.223 0.001 0.000 2.341 46 L HA 0.160 4.497 4.340 -0.005 0.000 0.214 46 L C 1.878 178.662 176.870 -0.143 0.000 1.115 46 L CA 0.463 55.201 54.840 -0.169 0.000 0.820 46 L CB -1.209 40.802 42.059 -0.081 0.000 0.944 46 L HN 0.556 nan 8.230 nan 0.000 0.452 47 G N 1.065 109.828 108.800 -0.061 0.000 2.629 47 G HA2 -0.425 3.532 3.960 -0.005 0.000 0.313 47 G HA3 -0.425 3.532 3.960 -0.005 0.000 0.313 47 G C 0.801 175.676 174.900 -0.042 0.000 1.217 47 G CA 0.678 45.748 45.100 -0.051 0.000 0.994 47 G HN 0.308 nan 8.290 nan 0.000 0.549 48 K N 0.748 121.114 120.400 -0.057 0.000 2.459 48 K HA 0.112 4.429 4.320 -0.005 0.000 0.193 48 K C 1.024 177.588 176.600 -0.061 0.000 1.030 48 K CA 0.050 56.312 56.287 -0.042 0.000 1.026 48 K CB 0.128 32.605 32.500 -0.038 0.000 0.809 48 K HN 0.099 nan 8.250 nan 0.000 0.504 49 R N 1.753 122.187 120.500 -0.109 0.000 3.701 49 R HA 0.034 4.370 4.340 -0.005 0.000 0.210 49 R C 0.482 176.633 176.300 -0.248 0.000 1.598 49 R CA 0.303 56.309 56.100 -0.158 0.000 1.427 49 R CB -0.463 29.723 30.300 -0.191 0.000 1.339 49 R HN 0.165 nan 8.270 nan 0.000 0.720 50 T N -3.454 111.025 114.554 -0.126 0.000 3.134 50 T HA 0.039 4.385 4.350 -0.005 0.000 0.260 50 T C 0.485 175.267 174.700 0.136 0.000 1.027 50 T CA -0.677 61.408 62.100 -0.025 0.000 0.913 50 T CB 0.164 69.134 68.868 0.170 0.000 1.046 50 T HN 0.321 nan 8.240 nan 0.000 0.553 51 D N 1.254 121.661 120.400 0.010 0.000 2.377 51 D HA 0.081 4.717 4.640 -0.005 0.000 0.245 51 D C 0.672 177.065 176.300 0.154 0.000 1.196 51 D CA -0.591 53.456 54.000 0.079 0.000 0.962 51 D CB 1.316 42.127 40.800 0.017 0.000 1.127 51 D HN -0.110 nan 8.370 nan 0.000 0.471 52 E N 0.295 120.584 120.200 0.149 0.000 2.110 52 E HA -0.150 4.197 4.350 -0.005 0.000 0.193 52 E C 1.975 178.645 176.600 0.116 0.000 0.988 52 E CA 1.266 57.765 56.400 0.165 0.000 0.804 52 E CB -0.522 29.236 29.700 0.096 0.000 0.745 52 E HN 0.649 nan 8.360 nan 0.000 0.458 53 A N 1.481 124.333 122.820 0.052 0.000 1.902 53 A HA -0.110 4.207 4.320 -0.005 0.000 0.217 53 A C 2.432 180.013 177.584 -0.006 0.000 1.181 53 A CA 2.114 54.164 52.037 0.022 0.000 0.623 53 A CB -0.578 18.423 19.000 0.002 0.000 0.818 53 A HN 0.272 nan 8.150 nan 0.000 0.443 54 A N -1.205 121.576 122.820 -0.066 0.000 1.902 54 A HA 0.002 4.318 4.320 -0.005 0.000 0.217 54 A C 1.926 179.406 177.584 -0.173 0.000 1.181 54 A CA 1.570 53.504 52.037 -0.171 0.000 0.623 54 A CB -0.722 18.086 19.000 -0.320 0.000 0.818 54 A HN 0.450 nan 8.150 nan 0.000 0.443 55 F N -0.417 119.537 119.950 0.007 0.000 2.234 55 F HA -0.104 4.420 4.527 -0.005 0.000 0.299 55 F C 2.549 178.343 175.800 -0.010 0.000 1.087 55 F CA 1.615 59.614 58.000 -0.001 0.000 1.340 55 F CB -0.462 38.535 39.000 -0.006 0.000 1.031 55 F HN 0.275 nan 8.300 nan 0.000 0.500 56 Q N 1.015 120.906 119.800 0.151 0.000 2.079 56 Q HA -0.186 4.151 4.340 -0.005 0.000 0.200 56 Q C 2.110 178.139 176.000 0.049 0.000 0.974 56 Q CA 1.660 57.513 55.803 0.084 0.000 0.840 56 Q CB -0.238 28.536 28.738 0.059 0.000 0.898 56 Q HN 0.125 nan 8.270 nan 0.000 0.430 57 K N -0.268 120.150 120.400 0.030 0.000 2.057 57 K HA -0.101 4.216 4.320 -0.005 0.000 0.207 57 K C 1.834 178.444 176.600 0.017 0.000 1.049 57 K CA 1.160 57.456 56.287 0.015 0.000 0.931 57 K CB -0.754 31.745 32.500 -0.002 0.000 0.714 57 K HN 0.303 nan 8.250 nan 0.000 0.440 58 L N 0.389 121.623 121.223 0.019 0.000 2.017 58 L HA -0.086 4.250 4.340 -0.005 0.000 0.208 58 L C 2.284 179.137 176.870 -0.028 0.000 1.073 58 L CA 2.087 56.931 54.840 0.006 0.000 0.745 58 L CB -0.726 41.347 42.059 0.023 0.000 0.894 58 L HN 0.393 nan 8.230 nan 0.000 0.432 59 M N -0.689 118.919 119.600 0.014 0.000 2.080 59 M HA -0.190 4.287 4.480 -0.005 0.000 0.260 59 M C 2.479 178.776 176.300 -0.006 0.000 1.068 59 M CA 2.323 57.621 55.300 -0.003 0.000 1.109 59 M CB -0.731 31.884 32.600 0.025 0.000 1.342 59 M HN 0.492 nan 8.290 nan 0.000 0.405 60 S N -0.216 115.489 115.700 0.007 0.000 2.402 60 S HA -0.104 4.363 4.470 -0.005 0.000 0.229 60 S C 1.783 176.385 174.600 0.004 0.000 1.021 60 S CA 1.378 59.583 58.200 0.008 0.000 0.974 60 S CB -0.952 62.256 63.200 0.013 0.000 0.800 60 S HN 0.572 nan 8.310 nan 0.000 0.484 61 N N 2.048 120.749 118.700 0.001 0.000 2.188 61 N HA 0.110 4.846 4.740 -0.005 0.000 0.184 61 N C 1.670 177.176 175.510 -0.006 0.000 1.018 61 N CA 1.262 54.317 53.050 0.007 0.000 0.858 61 N CB -0.550 37.951 38.487 0.024 0.000 0.989 61 N HN 0.447 nan 8.380 nan 0.000 0.426 62 L N -0.105 121.091 121.223 -0.046 0.000 2.209 62 L HA 0.011 4.348 4.340 -0.005 0.000 0.207 62 L C 0.420 177.282 176.870 -0.013 0.000 1.094 62 L CA 0.431 55.236 54.840 -0.058 0.000 0.790 62 L CB -0.238 41.721 42.059 -0.167 0.000 0.932 62 L HN -0.007 nan 8.230 nan 0.000 0.447 63 D N 0.142 120.539 120.400 -0.006 0.000 2.619 63 D HA -0.007 4.630 4.640 -0.005 0.000 0.224 63 D C 1.403 177.712 176.300 0.016 0.000 1.133 63 D CA 0.055 54.063 54.000 0.013 0.000 1.017 63 D CB 0.517 41.325 40.800 0.013 0.000 1.077 63 D HN 0.108 nan 8.370 nan 0.000 0.503 64 S N 2.218 117.929 115.700 0.018 0.000 2.453 64 S HA -0.194 4.273 4.470 -0.005 0.000 0.231 64 S C 1.541 176.152 174.600 0.018 0.000 1.005 64 S CA 0.394 58.604 58.200 0.017 0.000 0.949 64 S CB -0.306 62.904 63.200 0.016 0.000 0.774 64 S HN 0.522 nan 8.310 nan 0.000 0.510 65 N N 1.577 120.290 118.700 0.023 0.000 2.336 65 N HA 0.011 4.748 4.740 -0.005 0.000 0.189 65 N C 0.106 175.629 175.510 0.022 0.000 1.113 65 N CA 0.024 53.088 53.050 0.022 0.000 0.858 65 N CB -0.723 37.780 38.487 0.027 0.000 0.970 65 N HN 0.447 nan 8.380 nan 0.000 0.471 66 R N 0.253 120.765 120.500 0.021 0.000 3.422 66 R HA -0.135 4.202 4.340 -0.005 0.000 0.267 66 R C -0.756 175.556 176.300 0.020 0.000 1.074 66 R CA 1.080 57.191 56.100 0.018 0.000 0.718 66 R CB -1.951 28.358 30.300 0.015 0.000 1.157 66 R HN 0.537 nan 8.270 nan 0.000 0.440 67 D N -0.686 119.730 120.400 0.025 0.000 2.402 67 D HA 0.037 4.674 4.640 -0.005 0.000 0.216 67 D C 0.262 176.578 176.300 0.027 0.000 1.128 67 D CA -0.301 53.715 54.000 0.028 0.000 0.833 67 D CB 0.124 40.945 40.800 0.035 0.000 0.971 67 D HN 0.282 nan 8.370 nan 0.000 0.503 68 N N -0.046 118.668 118.700 0.023 0.000 2.909 68 N HA -0.166 4.571 4.740 -0.005 0.000 0.242 68 N C -0.592 174.929 175.510 0.018 0.000 0.975 68 N CA 1.137 54.197 53.050 0.018 0.000 0.921 68 N CB -1.028 37.467 38.487 0.013 0.000 1.112 68 N HN 0.589 nan 8.380 nan 0.000 0.581 69 E N -0.524 119.694 120.200 0.030 0.000 2.433 69 E HA 0.599 4.946 4.350 -0.005 0.000 0.273 69 E C -0.684 175.952 176.600 0.060 0.000 0.950 69 E CA -0.884 55.538 56.400 0.036 0.000 0.796 69 E CB 2.329 32.056 29.700 0.045 0.000 1.330 69 E HN -0.129 nan 8.360 nan 0.000 0.455 70 V N 2.487 122.451 119.914 0.083 0.000 2.357 70 V HA 0.134 4.251 4.120 -0.005 0.000 0.284 70 V C -0.393 175.861 176.094 0.267 0.000 1.018 70 V CA -0.631 61.750 62.300 0.136 0.000 0.841 70 V CB 0.916 32.811 31.823 0.120 0.000 0.991 70 V HN 0.666 nan 8.190 nan 0.000 0.437 71 D N 2.868 123.409 120.400 0.235 0.000 2.466 71 D HA 0.158 4.795 4.640 -0.005 0.000 0.262 71 D C 0.947 177.327 176.300 0.133 0.000 1.177 71 D CA -0.711 53.462 54.000 0.288 0.000 1.035 71 D CB 0.687 41.599 40.800 0.186 0.000 1.105 71 D HN 0.242 nan 8.370 nan 0.000 0.551 72 F N -0.494 119.269 119.950 -0.313 0.000 2.186 72 F HA -0.116 4.408 4.527 -0.005 0.000 0.299 72 F C 2.418 178.104 175.800 -0.189 0.000 1.090 72 F CA 1.749 59.299 58.000 -0.750 0.000 1.307 72 F CB -0.143 38.377 39.000 -0.800 0.000 1.019 72 F HN 0.500 nan 8.300 nan 0.000 0.489 73 Q N 0.337 120.114 119.800 -0.038 0.000 2.050 73 Q HA -0.251 4.085 4.340 -0.005 0.000 0.202 73 Q C 2.050 178.007 176.000 -0.073 0.000 0.980 73 Q CA 2.244 58.015 55.803 -0.054 0.000 0.840 73 Q CB -0.268 28.483 28.738 0.022 0.000 0.898 73 Q HN 0.553 nan 8.270 nan 0.000 0.424 74 E N -0.647 119.550 120.200 -0.004 0.000 2.110 74 E HA -0.226 4.121 4.350 -0.005 0.000 0.193 74 E C 1.715 178.353 176.600 0.064 0.000 0.988 74 E CA 1.262 57.681 56.400 0.032 0.000 0.804 74 E CB -0.233 29.505 29.700 0.063 0.000 0.745 74 E HN 0.513 nan 8.360 nan 0.000 0.458 75 Y N 0.404 120.639 120.300 -0.109 0.000 2.242 75 Y HA -0.222 4.325 4.550 -0.006 0.000 0.291 75 Y C 2.117 177.915 175.900 -0.169 0.000 1.137 75 Y CA 1.128 59.195 58.100 -0.055 0.000 1.181 75 Y CB -0.331 38.101 38.460 -0.047 0.000 0.989 75 Y HN 0.019 nan 8.280 nan 0.000 0.527 76 C N -0.555 118.507 119.300 -0.398 0.000 2.425 76 C HA -0.138 4.319 4.460 -0.005 0.000 0.277 76 C C 2.761 177.597 174.990 -0.257 0.000 1.280 76 C CA 1.083 59.838 59.018 -0.439 0.000 1.744 76 C CB -1.171 26.338 27.740 -0.385 0.000 1.989 76 C HN 0.532 nan 8.230 nan 0.000 0.491 77 V N 0.648 120.479 119.914 -0.139 0.000 2.332 77 V HA -0.237 3.880 4.120 -0.005 0.000 0.248 77 V C 2.113 178.185 176.094 -0.036 0.000 1.055 77 V CA 2.337 64.596 62.300 -0.069 0.000 1.038 77 V CB -0.852 30.959 31.823 -0.020 0.000 0.651 77 V HN 0.531 nan 8.190 nan 0.000 0.450 78 F N 0.590 120.418 119.950 -0.202 0.000 2.075 78 F HA -0.167 4.356 4.527 -0.006 0.000 0.297 78 F C 2.075 177.696 175.800 -0.299 0.000 1.113 78 F CA 1.611 59.474 58.000 -0.228 0.000 1.218 78 F CB -0.528 38.342 39.000 -0.217 0.000 0.984 78 F HN 0.022 nan 8.300 nan 0.000 0.472 79 L N -0.525 120.331 121.223 -0.612 0.000 2.079 79 L HA -0.246 4.091 4.340 -0.005 0.000 0.210 79 L C 2.512 179.128 176.870 -0.423 0.000 1.081 79 L CA 1.526 55.962 54.840 -0.674 0.000 0.752 79 L CB -1.053 40.631 42.059 -0.625 0.000 0.896 79 L HN 0.132 nan 8.230 nan 0.000 0.433 80 S N -0.884 114.637 115.700 -0.298 0.000 2.368 80 S HA -0.236 4.231 4.470 -0.005 0.000 0.225 80 S C 2.138 176.640 174.600 -0.163 0.000 1.030 80 S CA 1.436 59.520 58.200 -0.194 0.000 0.999 80 S CB -0.585 62.529 63.200 -0.142 0.000 0.844 80 S HN 0.560 nan 8.310 nan 0.000 0.459 81 C N 1.868 121.076 119.300 -0.154 0.000 2.432 81 C HA -0.040 4.417 4.460 -0.005 0.000 0.277 81 C C 2.419 177.347 174.990 -0.103 0.000 1.249 81 C CA 0.514 59.480 59.018 -0.088 0.000 1.725 81 C CB -1.501 26.233 27.740 -0.010 0.000 2.028 81 C HN 0.586 nan 8.230 nan 0.000 0.477 82 I N 1.541 121.965 120.570 -0.244 0.000 2.127 82 I HA -0.215 3.952 4.170 -0.005 0.000 0.241 82 I C 2.899 178.952 176.117 -0.106 0.000 1.075 82 I CA 1.888 63.074 61.300 -0.190 0.000 1.334 82 I CB -0.728 37.025 38.000 -0.413 0.000 1.040 82 I HN 0.428 nan 8.210 nan 0.000 0.405 83 A N 0.551 123.280 122.820 -0.151 0.000 1.902 83 A HA -0.229 4.088 4.320 -0.005 0.000 0.217 83 A C 2.342 179.879 177.584 -0.079 0.000 1.181 83 A CA 1.758 53.733 52.037 -0.103 0.000 0.623 83 A CB -0.617 18.308 19.000 -0.125 0.000 0.818 83 A HN 0.366 nan 8.150 nan 0.000 0.443 84 M N -1.276 118.272 119.600 -0.087 0.000 2.159 84 M HA -0.141 4.335 4.480 -0.005 0.000 0.263 84 M C 2.374 178.628 176.300 -0.076 0.000 1.063 84 M CA 1.675 56.924 55.300 -0.084 0.000 1.110 84 M CB -0.424 32.130 32.600 -0.077 0.000 1.374 84 M HN 0.423 nan 8.290 nan 0.000 0.411 85 M N -0.808 118.773 119.600 -0.032 0.000 2.099 85 M HA -0.216 4.261 4.480 -0.005 0.000 0.262 85 M C 2.378 178.710 176.300 0.053 0.000 1.067 85 M CA 1.311 56.614 55.300 0.004 0.000 1.124 85 M CB -0.663 31.996 32.600 0.098 0.000 1.353 85 M HN 0.397 nan 8.290 nan 0.000 0.410 86 C N 0.428 119.787 119.300 0.098 0.000 2.413 86 C HA -0.160 4.297 4.460 -0.005 0.000 0.276 86 C C 2.447 177.516 174.990 0.131 0.000 1.248 86 C CA 1.390 60.513 59.018 0.174 0.000 1.742 86 C CB -1.566 26.240 27.740 0.111 0.000 2.017 86 C HN 0.622 nan 8.230 nan 0.000 0.481 87 N N 0.951 119.653 118.700 0.004 0.000 2.223 87 N HA -0.129 4.608 4.740 -0.005 0.000 0.185 87 N C 1.626 177.078 175.510 -0.098 0.000 1.016 87 N CA 1.157 54.179 53.050 -0.047 0.000 0.863 87 N CB -0.261 38.151 38.487 -0.126 0.000 0.983 87 N HN 0.412 nan 8.380 nan 0.000 0.429 88 E N -0.760 119.280 120.200 -0.266 0.000 2.267 88 E HA -0.138 4.209 4.350 -0.005 0.000 0.197 88 E C 0.509 176.760 176.600 -0.583 0.000 0.998 88 E CA 0.749 56.842 56.400 -0.511 0.000 0.830 88 E CB -0.228 28.992 29.700 -0.800 0.000 0.751 88 E HN 0.537 nan 8.360 nan 0.000 0.491 89 F N -1.359 118.602 119.950 0.018 0.000 2.653 89 F HA 0.151 4.678 4.527 0.001 0.000 0.304 89 F C 1.497 177.323 175.800 0.043 0.000 1.092 89 F CA -0.707 57.300 58.000 0.011 0.000 1.279 89 F CB -0.338 38.671 39.000 0.016 0.000 1.044 89 F HN -0.091 nan 8.300 nan 0.000 0.564 90 F N 1.635 121.598 119.950 0.023 0.000 2.161 90 F HA -0.154 4.371 4.527 -0.004 0.000 0.300 90 F C 2.146 177.954 175.800 0.014 0.000 1.089 90 F CA 1.773 59.783 58.000 0.016 0.000 1.282 90 F CB 0.013 38.996 39.000 -0.027 0.000 1.010 90 F HN -0.087 nan 8.300 nan 0.000 0.485 91 E N -0.261 119.956 120.200 0.027 0.000 2.481 91 E HA 0.084 4.430 4.350 -0.005 0.000 0.195 91 E C 1.898 178.540 176.600 0.070 0.000 1.047 91 E CA 0.783 57.172 56.400 -0.019 0.000 0.867 91 E CB -0.331 29.318 29.700 -0.085 0.000 0.858 91 E HN 0.556 nan 8.360 nan 0.000 0.513 92 G N 1.508 110.356 108.800 0.080 0.000 2.176 92 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.253 92 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.253 92 G C 0.105 175.177 174.900 0.286 0.000 0.979 92 G CA 0.581 45.773 45.100 0.153 0.000 0.641 92 G HN 0.336 nan 8.290 nan 0.000 0.530 93 F N -1.746 118.262 119.950 0.098 0.000 2.662 93 F HA 0.761 5.284 4.527 -0.007 0.000 0.312 93 F C -2.953 172.905 175.800 0.096 0.000 1.113 93 F CA -2.918 55.142 58.000 0.100 0.000 0.951 93 F CB 0.711 39.743 39.000 0.055 0.000 1.344 93 F HN -0.084 nan 8.300 nan 0.000 0.462 94 P HA 0.122 nan 4.420 nan 0.000 0.268 94 P C -1.307 175.819 177.300 -0.289 0.000 1.282 94 P CA 0.373 63.393 63.100 -0.135 0.000 0.880 94 P CB 0.276 32.004 31.700 0.047 0.000 0.971 95 D N 3.267 123.342 120.400 -0.543 0.000 2.443 95 D HA 0.197 4.834 4.640 -0.005 0.000 0.221 95 D C 0.242 176.427 176.300 -0.191 0.000 1.097 95 D CA -0.196 53.536 54.000 -0.447 0.000 0.865 95 D CB 0.552 40.961 40.800 -0.652 0.000 1.034 95 D HN 0.122 nan 8.370 nan 0.000 0.511 96 K N 1.959 122.313 120.400 -0.076 0.000 3.399 96 K HA 0.106 4.423 4.320 -0.005 0.000 0.266 96 K C 0.503 177.091 176.600 -0.019 0.000 1.604 96 K CA -0.427 55.825 56.287 -0.058 0.000 1.249 96 K CB 0.202 32.670 32.500 -0.053 0.000 2.455 96 K HN 0.347 nan 8.250 nan 0.000 0.543 97 Q N 0.000 119.800 119.800 0.000 0.000 2.315 97 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 97 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 97 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 97 Q HN 0.000 nan 8.270 nan 0.000 0.481