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 2fch_1_C DATA FIRST_RESID 3 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RSIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANLA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.591 176.600 -0.016 0.000 0.988 3 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 3 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 4 I N 4.689 125.245 120.570 -0.022 0.000 2.533 4 I HA 0.102 4.272 4.170 0.000 0.000 0.284 4 I C 0.374 176.486 176.117 -0.009 0.000 1.109 4 I CA -0.283 60.999 61.300 -0.030 0.000 1.412 4 I CB 0.030 38.000 38.000 -0.051 0.000 1.396 4 I HN 0.027 nan 8.210 nan 0.000 0.543 5 I N 6.437 126.997 120.570 -0.016 0.000 2.371 5 I HA 0.081 4.252 4.170 0.000 0.000 0.290 5 I C 0.640 176.779 176.117 0.036 0.000 1.028 5 I CA -0.185 61.117 61.300 0.003 0.000 1.345 5 I CB 0.181 38.159 38.000 -0.036 0.000 1.407 5 I HN 0.469 nan 8.210 nan 0.000 0.501 6 H N 7.805 126.864 119.070 -0.018 0.000 2.690 6 H HA 0.399 4.955 4.556 0.000 0.000 0.289 6 H C -0.972 174.367 175.328 0.018 0.000 1.089 6 H CA -0.396 55.661 56.048 0.016 0.000 1.299 6 H CB 0.709 30.490 29.762 0.032 0.000 1.405 6 H HN 0.462 nan 8.280 nan 0.000 0.463 7 L N 4.055 125.148 121.223 -0.216 0.000 2.416 7 L HA 0.326 4.666 4.340 0.000 0.000 0.262 7 L C 0.985 177.767 176.870 -0.146 0.000 1.093 7 L CA -0.564 54.209 54.840 -0.113 0.000 0.801 7 L CB 1.628 43.655 42.059 -0.053 0.000 1.191 7 L HN 0.675 nan 8.230 nan 0.000 0.459 8 T N -4.381 110.174 114.554 0.003 0.000 2.887 8 T HA 0.249 4.599 4.350 0.000 0.000 0.292 8 T C 0.312 175.057 174.700 0.075 0.000 1.087 8 T CA -0.771 61.343 62.100 0.023 0.000 1.009 8 T CB 1.607 70.511 68.868 0.059 0.000 1.203 8 T HN 0.440 nan 8.240 nan 0.000 0.518 9 D N 0.259 120.687 120.400 0.046 0.000 2.311 9 D HA -0.052 4.588 4.640 0.000 0.000 0.212 9 D C 1.081 177.427 176.300 0.078 0.000 0.972 9 D CA 1.039 55.067 54.000 0.047 0.000 0.887 9 D CB 0.052 40.863 40.800 0.018 0.000 0.915 9 D HN 0.528 nan 8.370 nan 0.000 0.497 10 D N -1.150 119.296 120.400 0.077 0.000 2.262 10 D HA -0.016 4.624 4.640 0.000 0.000 0.212 10 D C 1.908 178.258 176.300 0.084 0.000 0.964 10 D CA 0.640 54.683 54.000 0.072 0.000 0.875 10 D CB 0.053 40.885 40.800 0.053 0.000 0.996 10 D HN 0.171 nan 8.370 nan 0.000 0.497 11 S N -0.477 115.276 115.700 0.087 0.000 2.593 11 S HA 0.007 4.477 4.470 0.000 0.000 0.217 11 S C 1.768 176.399 174.600 0.052 0.000 0.966 11 S CA -0.380 57.854 58.200 0.057 0.000 0.914 11 S CB -0.421 62.801 63.200 0.038 0.000 0.776 11 S HN 0.085 nan 8.310 nan 0.000 0.523 12 F N 3.391 123.321 119.950 -0.033 0.000 2.069 12 F HA -0.142 4.385 4.527 0.000 0.000 0.298 12 F C 2.074 177.835 175.800 -0.065 0.000 1.113 12 F CA 2.083 60.050 58.000 -0.056 0.000 1.214 12 F CB -0.678 38.316 39.000 -0.011 0.000 0.978 12 F HN 0.342 nan 8.300 nan 0.000 0.474 13 D N -1.142 119.342 120.400 0.139 0.000 2.123 13 D HA -0.194 4.446 4.640 0.000 0.000 0.196 13 D C 1.954 178.219 176.300 -0.059 0.000 0.992 13 D CA 2.197 56.230 54.000 0.055 0.000 0.833 13 D CB -0.213 40.643 40.800 0.093 0.000 0.954 13 D HN 0.312 nan 8.370 nan 0.000 0.455 14 T N -0.434 114.088 114.554 -0.053 0.000 2.851 14 T HA -0.067 4.283 4.350 0.000 0.000 0.262 14 T C 1.087 175.720 174.700 -0.111 0.000 1.043 14 T CA 1.211 63.276 62.100 -0.060 0.000 1.140 14 T CB -0.197 68.653 68.868 -0.029 0.000 0.872 14 T HN 0.183 nan 8.240 nan 0.000 0.446 15 D N 0.451 120.751 120.400 -0.167 0.000 2.249 15 D HA 0.064 4.705 4.640 0.000 0.000 0.205 15 D C 1.966 178.085 176.300 -0.301 0.000 0.962 15 D CA 0.546 54.425 54.000 -0.201 0.000 0.860 15 D CB 0.119 40.802 40.800 -0.195 0.000 0.955 15 D HN 0.281 nan 8.370 nan 0.000 0.505 16 V N 0.089 119.725 119.914 -0.464 0.000 2.870 16 V HA 0.059 4.179 4.120 0.000 0.000 0.232 16 V C 2.318 178.152 176.094 -0.434 0.000 1.161 16 V CA 0.112 62.028 62.300 -0.640 0.000 1.204 16 V CB -0.238 30.777 31.823 -1.346 0.000 1.003 16 V HN 0.004 nan 8.190 nan 0.000 0.499 17 L N -0.063 120.952 121.223 -0.347 0.000 2.362 17 L HA -0.026 4.314 4.340 0.000 0.000 0.219 17 L C 2.033 178.879 176.870 -0.041 0.000 1.134 17 L CA 1.467 56.243 54.840 -0.106 0.000 0.807 17 L CB -0.319 41.757 42.059 0.027 0.000 0.927 17 L HN 0.289 nan 8.230 nan 0.000 0.447 18 K N -0.372 119.986 120.400 -0.070 0.000 2.358 18 K HA 0.278 4.598 4.320 0.000 0.000 0.200 18 K C 0.539 177.115 176.600 -0.040 0.000 1.030 18 K CA -0.236 56.030 56.287 -0.035 0.000 1.097 18 K CB 0.736 33.219 32.500 -0.029 0.000 0.862 18 K HN 0.131 nan 8.250 nan 0.000 0.534 19 A N 2.296 125.076 122.820 -0.066 0.000 2.354 19 A HA 0.194 4.514 4.320 0.000 0.000 0.269 19 A C -0.415 177.157 177.584 -0.020 0.000 1.109 19 A CA -0.567 51.439 52.037 -0.052 0.000 0.800 19 A CB 0.221 19.171 19.000 -0.082 0.000 1.045 19 A HN 0.266 nan 8.150 nan 0.000 0.489 20 D N 0.313 120.707 120.400 -0.010 0.000 2.432 20 D HA 0.612 5.253 4.640 0.000 0.000 0.258 20 D C 0.481 176.782 176.300 0.002 0.000 1.146 20 D CA 0.307 54.310 54.000 0.004 0.000 1.015 20 D CB 0.518 41.322 40.800 0.006 0.000 1.107 20 D HN 1.438 nan 8.370 nan 0.000 0.529 21 G N -1.537 107.270 108.800 0.011 0.000 2.733 21 G HA2 0.415 4.375 3.960 0.000 0.000 0.686 21 G HA3 0.415 4.375 3.960 0.000 0.000 0.686 21 G C -0.392 174.520 174.900 0.021 0.000 1.373 21 G CA -0.542 44.565 45.100 0.012 0.000 0.838 21 G HN 1.054 nan 8.290 nan 0.000 0.588 22 A N 0.460 123.295 122.820 0.025 0.000 2.331 22 A HA 0.789 5.110 4.320 0.000 0.000 0.283 22 A C 0.417 178.018 177.584 0.029 0.000 1.142 22 A CA -0.143 51.915 52.037 0.035 0.000 0.812 22 A CB 0.364 19.380 19.000 0.026 0.000 1.074 22 A HN 1.301 nan 8.150 nan 0.000 0.497 23 I N 2.778 123.384 120.570 0.060 0.000 2.468 23 I HA 0.222 4.392 4.170 0.000 0.000 0.285 23 I C -1.036 175.147 176.117 0.110 0.000 1.039 23 I CA -0.636 60.686 61.300 0.037 0.000 1.074 23 I CB 1.833 39.802 38.000 -0.052 0.000 1.228 23 I HN 0.545 nan 8.210 nan 0.000 0.436 24 L N 8.416 129.675 121.223 0.060 0.000 2.261 24 L HA 0.457 4.797 4.340 0.000 0.000 0.289 24 L C -0.590 176.321 176.870 0.068 0.000 1.059 24 L CA -0.116 54.777 54.840 0.088 0.000 0.816 24 L CB 1.172 43.252 42.059 0.035 0.000 1.191 24 L HN 0.335 nan 8.230 nan 0.000 0.431 25 V N 4.548 124.549 119.914 0.144 0.000 2.370 25 V HA 0.290 4.410 4.120 0.000 0.000 0.279 25 V C -0.405 175.735 176.094 0.076 0.000 1.029 25 V CA -0.629 61.711 62.300 0.066 0.000 0.870 25 V CB 1.383 33.286 31.823 0.134 0.000 0.984 25 V HN 0.769 nan 8.190 nan 0.000 0.451 26 D N 4.311 124.694 120.400 -0.030 0.000 2.317 26 D HA 0.352 4.992 4.640 0.000 0.000 0.234 26 D C -0.771 175.553 176.300 0.040 0.000 1.112 26 D CA -0.220 53.804 54.000 0.040 0.000 0.840 26 D CB 0.610 41.386 40.800 -0.040 0.000 1.078 26 D HN 0.293 nan 8.370 nan 0.000 0.486 27 F N 5.234 125.260 119.950 0.126 0.000 2.404 27 F HA 0.397 4.924 4.527 0.000 0.000 0.358 27 F C 0.145 176.042 175.800 0.162 0.000 1.120 27 F CA -0.627 57.455 58.000 0.137 0.000 1.144 27 F CB 0.589 39.629 39.000 0.066 0.000 1.133 27 F HN 0.346 nan 8.300 nan 0.000 0.495 28 W N 2.775 124.068 121.300 -0.010 0.000 3.040 28 W HA 0.908 5.568 4.660 0.000 0.000 0.344 28 W C -1.849 174.528 176.519 -0.236 0.000 1.201 28 W CA -1.881 55.385 57.345 -0.132 0.000 1.119 28 W CB 1.153 30.533 29.460 -0.133 0.000 1.478 28 W HN 0.629 nan 8.180 nan 0.000 0.586 29 A N 0.318 122.759 122.820 -0.632 0.000 2.593 29 A HA 0.474 4.794 4.320 0.000 0.000 0.290 29 A C 0.228 177.337 177.584 -0.792 0.000 1.126 29 A CA -0.046 51.319 52.037 -1.119 0.000 0.695 29 A CB 1.798 19.965 19.000 -1.388 0.000 1.290 29 A HN 0.695 nan 8.150 nan 0.000 0.414 30 E N 0.253 120.039 120.200 -0.689 0.000 2.208 30 E HA -0.084 4.267 4.350 0.000 0.000 0.193 30 E C 1.317 177.890 176.600 -0.045 0.000 0.988 30 E CA 2.181 58.480 56.400 -0.168 0.000 0.828 30 E CB -0.053 29.603 29.700 -0.074 0.000 0.763 30 E HN 0.738 nan 8.360 nan 0.000 0.478 31 W N -0.819 120.489 121.300 0.012 0.000 3.139 31 W HA 0.268 4.928 4.660 0.000 0.000 0.260 31 W C 0.039 176.584 176.519 0.043 0.000 1.312 31 W CA -0.427 56.932 57.345 0.024 0.000 1.606 31 W CB -1.105 28.353 29.460 -0.003 0.000 1.118 31 W HN 0.053 nan 8.180 nan 0.000 0.675 32 C N 3.994 123.177 119.300 -0.194 0.000 2.322 32 C HA 0.542 5.002 4.460 0.000 0.000 0.343 32 C C 2.165 177.177 174.990 0.036 0.000 1.190 32 C CA 0.535 59.490 59.018 -0.106 0.000 1.704 32 C CB -0.266 27.195 27.740 -0.465 0.000 2.293 32 C HN 0.494 nan 8.230 nan 0.000 0.523 33 G N 6.916 115.781 108.800 0.108 0.000 2.545 33 G HA2 -0.141 3.820 3.960 0.000 0.000 0.217 33 G HA3 -0.141 3.820 3.960 0.000 0.000 0.217 33 G C -0.615 174.314 174.900 0.050 0.000 1.218 33 G CA 1.275 46.424 45.100 0.081 0.000 0.787 33 G HN 0.637 nan 8.290 nan 0.000 0.571 34 P HA -0.040 nan 4.420 nan 0.000 0.216 34 P C 1.946 179.254 177.300 0.013 0.000 1.150 34 P CA 1.100 64.214 63.100 0.024 0.000 0.837 34 P CB -0.183 31.532 31.700 0.025 0.000 0.786 35 C N -0.110 119.202 119.300 0.020 0.000 2.413 35 C HA -0.141 4.319 4.460 0.000 0.000 0.276 35 C C 2.464 177.462 174.990 0.013 0.000 1.236 35 C CA 0.932 59.971 59.018 0.036 0.000 1.735 35 C CB -1.428 26.364 27.740 0.087 0.000 2.031 35 C HN 0.299 nan 8.230 nan 0.000 0.474 36 K N 0.093 120.512 120.400 0.033 0.000 2.217 36 K HA -0.064 4.256 4.320 0.000 0.000 0.202 36 K C 2.084 178.672 176.600 -0.020 0.000 1.051 36 K CA 0.895 57.187 56.287 0.008 0.000 0.952 36 K CB -0.279 32.253 32.500 0.053 0.000 0.736 36 K HN 0.580 nan 8.250 nan 0.000 0.453 37 M N 1.320 120.916 119.600 -0.007 0.000 2.132 37 M HA -0.106 4.374 4.480 0.000 0.000 0.263 37 M C 1.896 178.178 176.300 -0.029 0.000 1.065 37 M CA 1.630 56.923 55.300 -0.011 0.000 1.122 37 M CB -0.000 32.600 32.600 0.001 0.000 1.365 37 M HN 0.151 nan 8.290 nan 0.000 0.411 38 I N -2.534 118.012 120.570 -0.040 0.000 3.793 38 I HA 0.244 4.414 4.170 0.000 0.000 0.315 38 I C 2.019 178.087 176.117 -0.081 0.000 1.275 38 I CA 0.559 61.827 61.300 -0.052 0.000 1.214 38 I CB -0.606 37.364 38.000 -0.049 0.000 1.018 38 I HN 0.145 nan 8.210 nan 0.000 0.439 39 A N 2.799 125.552 122.820 -0.112 0.000 1.892 39 A HA -0.071 4.249 4.320 0.000 0.000 0.218 39 A C 0.224 177.732 177.584 -0.126 0.000 1.188 39 A CA 1.928 53.863 52.037 -0.170 0.000 0.631 39 A CB -2.032 16.826 19.000 -0.238 0.000 0.822 39 A HN 0.417 nan 8.150 nan 0.000 0.447 40 P HA -0.100 nan 4.420 nan 0.000 0.222 40 P C 1.278 178.548 177.300 -0.049 0.000 1.147 40 P CA 0.782 63.844 63.100 -0.064 0.000 0.790 40 P CB -0.160 31.513 31.700 -0.045 0.000 0.780 41 I N -1.209 119.333 120.570 -0.048 0.000 2.179 41 I HA -0.229 3.941 4.170 0.000 0.000 0.242 41 I C 2.206 178.302 176.117 -0.034 0.000 1.088 41 I CA 1.444 62.725 61.300 -0.032 0.000 1.357 41 I CB -0.773 37.208 38.000 -0.032 0.000 1.051 41 I HN -0.084 nan 8.210 nan 0.000 0.409 42 L N 0.321 121.507 121.223 -0.062 0.000 2.131 42 L HA -0.209 4.131 4.340 0.000 0.000 0.210 42 L C 2.159 178.997 176.870 -0.054 0.000 1.092 42 L CA 1.043 55.842 54.840 -0.068 0.000 0.759 42 L CB -0.744 41.250 42.059 -0.109 0.000 0.903 42 L HN 0.272 nan 8.230 nan 0.000 0.435 43 D N 0.344 120.709 120.400 -0.059 0.000 2.097 43 D HA -0.183 4.457 4.640 0.000 0.000 0.195 43 D C 2.065 178.358 176.300 -0.012 0.000 0.989 43 D CA 1.256 55.231 54.000 -0.042 0.000 0.827 43 D CB -0.104 40.667 40.800 -0.048 0.000 0.966 43 D HN 0.432 nan 8.370 nan 0.000 0.456 44 E N 0.321 120.519 120.200 -0.003 0.000 2.077 44 E HA -0.131 4.219 4.350 0.000 0.000 0.193 44 E C 2.225 178.862 176.600 0.062 0.000 0.989 44 E CA 0.453 56.866 56.400 0.023 0.000 0.800 44 E CB 0.072 29.786 29.700 0.023 0.000 0.746 44 E HN 0.238 nan 8.360 nan 0.000 0.452 45 I N 1.179 121.788 120.570 0.064 0.000 2.315 45 I HA -0.209 3.962 4.170 0.000 0.000 0.248 45 I C 2.527 178.722 176.117 0.130 0.000 1.117 45 I CA 0.998 62.372 61.300 0.123 0.000 1.404 45 I CB -1.255 36.751 38.000 0.010 0.000 1.071 45 I HN 0.037 nan 8.210 nan 0.000 0.419 46 A N 0.507 123.359 122.820 0.052 0.000 1.948 46 A HA -0.288 4.032 4.320 0.000 0.000 0.220 46 A C 2.115 179.733 177.584 0.056 0.000 1.177 46 A CA 2.407 54.468 52.037 0.039 0.000 0.636 46 A CB -0.609 18.392 19.000 0.001 0.000 0.815 46 A HN 0.455 nan 8.150 nan 0.000 0.449 47 D N -1.030 119.401 120.400 0.052 0.000 2.201 47 D HA -0.033 4.607 4.640 0.000 0.000 0.209 47 D C 1.874 178.198 176.300 0.040 0.000 0.961 47 D CA 1.222 55.243 54.000 0.035 0.000 0.861 47 D CB -0.157 40.654 40.800 0.018 0.000 0.997 47 D HN 0.556 nan 8.370 nan 0.000 0.486 48 E N -1.274 118.969 120.200 0.072 0.000 2.152 48 E HA -0.100 4.250 4.350 0.000 0.000 0.192 48 E C 0.752 177.313 176.600 -0.064 0.000 0.983 48 E CA 0.635 57.040 56.400 0.008 0.000 0.818 48 E CB 0.023 29.743 29.700 0.034 0.000 0.758 48 E HN 0.383 nan 8.360 nan 0.000 0.467 49 Y N 1.469 121.767 120.300 -0.004 0.000 2.571 49 Y HA 0.096 4.646 4.550 0.000 0.000 0.275 49 Y C 0.169 176.066 175.900 -0.006 0.000 1.179 49 Y CA -0.498 57.600 58.100 -0.003 0.000 1.242 49 Y CB -0.034 38.428 38.460 0.003 0.000 1.126 49 Y HN -0.001 nan 8.280 nan 0.000 0.524 50 Q N -0.051 119.804 119.800 0.092 0.000 2.286 50 Q HA 0.262 4.603 4.340 0.000 0.000 0.290 50 Q C 1.089 177.108 176.000 0.033 0.000 1.049 50 Q CA 0.776 56.609 55.803 0.051 0.000 0.923 50 Q CB 0.564 29.317 28.738 0.024 0.000 1.183 50 Q HN 0.529 nan 8.270 nan 0.000 0.383 51 G N 1.253 110.071 108.800 0.031 0.000 2.143 51 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 51 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 51 G C 0.407 175.324 174.900 0.030 0.000 0.991 51 G CA 0.286 45.397 45.100 0.020 0.000 0.689 51 G HN 0.517 nan 8.290 nan 0.000 0.522 52 K N -2.050 118.385 120.400 0.059 0.000 2.601 52 K HA 0.571 4.891 4.320 0.000 0.000 0.214 52 K C -0.170 176.484 176.600 0.090 0.000 1.628 52 K CA 0.784 57.118 56.287 0.078 0.000 1.036 52 K CB 1.066 33.634 32.500 0.114 0.000 1.352 52 K HN 1.107 nan 8.250 nan 0.000 0.607 53 L N 0.425 121.702 121.223 0.090 0.000 2.611 53 L HA 0.488 4.829 4.340 0.000 0.000 0.260 53 L C -1.722 175.173 176.870 0.041 0.000 0.924 53 L CA 0.062 54.941 54.840 0.066 0.000 0.901 53 L CB 2.389 44.495 42.059 0.078 0.000 1.369 53 L HN 0.043 nan 8.230 nan 0.000 0.415 54 T N 3.669 118.229 114.554 0.010 0.000 2.779 54 T HA 0.591 4.942 4.350 0.000 0.000 0.280 54 T C -0.576 174.111 174.700 -0.021 0.000 0.987 54 T CA -0.360 61.735 62.100 -0.008 0.000 0.966 54 T CB 1.444 70.297 68.868 -0.025 0.000 0.933 54 T HN 0.347 nan 8.240 nan 0.000 0.442 55 V N 2.990 122.890 119.914 -0.024 0.000 2.498 55 V HA 0.719 4.839 4.120 0.000 0.000 0.279 55 V C 0.396 176.457 176.094 -0.055 0.000 1.048 55 V CA -0.587 61.690 62.300 -0.039 0.000 0.967 55 V CB 0.805 32.603 31.823 -0.042 0.000 0.988 55 V HN 1.063 nan 8.190 nan 0.000 0.473 56 A N 5.178 127.957 122.820 -0.068 0.000 2.435 56 A HA 0.852 5.172 4.320 0.000 0.000 0.304 56 A C -0.654 176.866 177.584 -0.107 0.000 1.064 56 A CA -0.901 51.081 52.037 -0.092 0.000 0.727 56 A CB 1.661 20.584 19.000 -0.129 0.000 1.284 56 A HN 0.757 nan 8.150 nan 0.000 0.415 57 K N 0.757 121.095 120.400 -0.103 0.000 2.397 57 K HA 0.609 4.929 4.320 0.000 0.000 0.253 57 K C -1.852 174.719 176.600 -0.049 0.000 0.932 57 K CA -0.438 55.803 56.287 -0.078 0.000 0.795 57 K CB 2.456 34.892 32.500 -0.107 0.000 1.159 57 K HN 0.560 nan 8.250 nan 0.000 0.424 58 L N 3.108 124.301 121.223 -0.050 0.000 2.372 58 L HA 0.364 4.704 4.340 0.000 0.000 0.274 58 L C -0.944 175.886 176.870 -0.067 0.000 0.988 58 L CA -0.586 54.176 54.840 -0.130 0.000 0.833 58 L CB 1.310 43.161 42.059 -0.346 0.000 1.236 58 L HN 0.547 nan 8.230 nan 0.000 0.410 59 N N 5.005 123.587 118.700 -0.196 0.000 2.430 59 N HA 0.135 4.875 4.740 0.000 0.000 0.265 59 N C 0.897 176.231 175.510 -0.294 0.000 1.100 59 N CA -0.145 52.566 53.050 -0.565 0.000 0.961 59 N CB 1.147 39.278 38.487 -0.594 0.000 1.075 59 N HN 0.825 nan 8.380 nan 0.000 0.478 60 I N 0.009 120.428 120.570 -0.252 0.000 3.419 60 I HA 0.114 4.284 4.170 0.000 0.000 0.286 60 I C 0.577 176.672 176.117 -0.036 0.000 1.268 60 I CA 0.254 61.517 61.300 -0.061 0.000 1.414 60 I CB 0.143 38.166 38.000 0.039 0.000 1.074 60 I HN 0.168 nan 8.210 nan 0.000 0.457 61 D N 1.727 122.072 120.400 -0.093 0.000 2.110 61 D HA -0.126 4.514 4.640 0.000 0.000 0.202 61 D C 2.200 178.480 176.300 -0.034 0.000 0.975 61 D CA 1.449 55.439 54.000 -0.016 0.000 0.839 61 D CB -0.131 40.656 40.800 -0.021 0.000 0.996 61 D HN 0.516 nan 8.370 nan 0.000 0.464 62 Q N -0.151 119.601 119.800 -0.080 0.000 2.245 62 Q HA 0.078 4.418 4.340 0.000 0.000 0.201 62 Q C -0.011 175.972 176.000 -0.028 0.000 0.955 62 Q CA 0.580 56.358 55.803 -0.042 0.000 0.870 62 Q CB 0.382 29.097 28.738 -0.038 0.000 0.945 62 Q HN 0.158 nan 8.270 nan 0.000 0.461 63 N N 0.771 119.445 118.700 -0.043 0.000 2.790 63 N HA 0.134 4.874 4.740 0.000 0.000 0.256 63 N C -2.327 173.181 175.510 -0.002 0.000 1.409 63 N CA -0.883 52.155 53.050 -0.021 0.000 0.799 63 N CB 1.504 39.971 38.487 -0.034 0.000 1.170 63 N HN 0.066 nan 8.380 nan 0.000 0.507 64 P HA -0.017 nan 4.420 nan 0.000 0.225 64 P C 1.353 178.662 177.300 0.015 0.000 1.156 64 P CA 0.722 63.832 63.100 0.017 0.000 0.787 64 P CB 0.462 32.170 31.700 0.013 0.000 0.802 65 G N 0.039 108.841 108.800 0.003 0.000 2.403 65 G HA2 -0.153 3.808 3.960 0.000 0.000 0.216 65 G HA3 -0.153 3.808 3.960 0.000 0.000 0.216 65 G C 1.463 176.348 174.900 -0.024 0.000 1.154 65 G CA 1.069 46.162 45.100 -0.012 0.000 0.784 65 G HN 0.178 nan 8.290 nan 0.000 0.538 66 T N 1.842 116.381 114.554 -0.024 0.000 2.737 66 T HA 0.037 4.387 4.350 0.000 0.000 0.265 66 T C 2.854 177.606 174.700 0.087 0.000 1.038 66 T CA 1.456 63.521 62.100 -0.057 0.000 1.144 66 T CB -0.465 68.263 68.868 -0.233 0.000 0.866 66 T HN 0.347 nan 8.240 nan 0.000 0.434 67 A N 2.428 125.337 122.820 0.149 0.000 1.884 67 A HA -0.110 4.210 4.320 0.000 0.000 0.219 67 A C 0.245 177.815 177.584 -0.023 0.000 1.197 67 A CA 1.742 53.794 52.037 0.025 0.000 0.637 67 A CB -1.812 17.196 19.000 0.013 0.000 0.827 67 A HN 0.375 nan 8.150 nan 0.000 0.450 68 P HA -0.179 nan 4.420 nan 0.000 0.216 68 P C 0.933 178.177 177.300 -0.094 0.000 1.150 68 P CA 1.679 64.750 63.100 -0.049 0.000 0.843 68 P CB -0.143 31.533 31.700 -0.041 0.000 0.787 69 K N -2.172 118.136 120.400 -0.155 0.000 2.442 69 K HA -0.118 4.203 4.320 0.000 0.000 0.198 69 K C 0.811 177.098 176.600 -0.522 0.000 1.044 69 K CA 1.099 57.176 56.287 -0.350 0.000 0.948 69 K CB -0.334 31.869 32.500 -0.495 0.000 0.762 69 K HN 0.347 nan 8.250 nan 0.000 0.472 70 Y N -0.794 119.467 120.300 -0.064 0.000 2.641 70 Y HA 0.212 4.762 4.550 0.000 0.000 0.248 70 Y C 1.128 176.968 175.900 -0.099 0.000 1.170 70 Y CA -0.238 57.823 58.100 -0.066 0.000 1.201 70 Y CB 1.304 39.721 38.460 -0.073 0.000 1.232 70 Y HN 0.117 nan 8.280 nan 0.000 0.537 71 G N 1.410 110.208 108.800 -0.003 0.000 2.203 71 G HA2 -0.330 3.631 3.960 0.000 0.000 0.263 71 G HA3 -0.330 3.631 3.960 0.000 0.000 0.263 71 G C 0.191 175.064 174.900 -0.045 0.000 1.012 71 G CA 0.118 45.204 45.100 -0.023 0.000 0.749 71 G HN 0.404 nan 8.290 nan 0.000 0.512 72 I N -0.133 120.385 120.570 -0.086 0.000 2.587 72 I HA 0.102 4.272 4.170 0.000 0.000 0.284 72 I C 1.685 177.757 176.117 -0.076 0.000 1.134 72 I CA 0.383 61.599 61.300 -0.139 0.000 1.410 72 I CB 0.615 38.430 38.000 -0.308 0.000 1.392 72 I HN 0.154 nan 8.210 nan 0.000 0.545 73 R N 3.036 123.505 120.500 -0.051 0.000 2.404 73 R HA 0.222 4.562 4.340 0.000 0.000 0.237 73 R C 0.029 176.332 176.300 0.005 0.000 0.907 73 R CA 0.065 56.154 56.100 -0.018 0.000 1.063 73 R CB 0.795 31.085 30.300 -0.015 0.000 1.134 73 R HN 0.637 nan 8.270 nan 0.000 0.529 74 S N 0.395 116.097 115.700 0.002 0.000 2.543 74 S HA 0.486 4.956 4.470 0.000 0.000 0.274 74 S C -1.572 173.046 174.600 0.029 0.000 1.149 74 S CA -0.876 57.345 58.200 0.034 0.000 0.866 74 S CB 1.141 64.354 63.200 0.023 0.000 1.111 74 S HN 0.244 nan 8.310 nan 0.000 0.457 75 I N 1.317 121.923 120.570 0.061 0.000 2.689 75 I HA 0.755 4.925 4.170 0.000 0.000 0.299 75 I C -2.679 173.459 176.117 0.036 0.000 1.059 75 I CA -2.585 58.742 61.300 0.045 0.000 1.055 75 I CB 2.234 40.250 38.000 0.026 0.000 1.243 75 I HN 0.378 nan 8.210 nan 0.000 0.425 76 P HA 0.268 nan 4.420 nan 0.000 0.280 76 P C -0.743 176.578 177.300 0.035 0.000 1.244 76 P CA -0.001 63.131 63.100 0.052 0.000 0.784 76 P CB 1.299 33.019 31.700 0.032 0.000 0.913 77 T N 3.393 117.994 114.554 0.077 0.000 2.841 77 T HA 0.485 4.835 4.350 0.000 0.000 0.285 77 T C -0.071 174.717 174.700 0.146 0.000 0.991 77 T CA -0.446 61.674 62.100 0.033 0.000 0.966 77 T CB 0.636 69.467 68.868 -0.062 0.000 0.962 77 T HN 0.182 nan 8.240 nan 0.000 0.438 78 L N 3.576 124.828 121.223 0.048 0.000 2.322 78 L HA 0.644 4.985 4.340 0.000 0.000 0.279 78 L C -0.539 176.405 176.870 0.123 0.000 1.036 78 L CA -0.932 53.965 54.840 0.096 0.000 0.807 78 L CB 1.018 43.046 42.059 -0.051 0.000 1.226 78 L HN 0.340 nan 8.230 nan 0.000 0.433 79 L N 4.173 125.538 121.223 0.236 0.000 2.349 79 L HA 0.418 4.758 4.340 0.000 0.000 0.278 79 L C -0.798 176.171 176.870 0.165 0.000 0.996 79 L CA -0.689 54.241 54.840 0.151 0.000 0.825 79 L CB 2.116 44.295 42.059 0.200 0.000 1.243 79 L HN 0.409 nan 8.230 nan 0.000 0.412 80 L N 3.947 125.224 121.223 0.089 0.000 2.260 80 L HA 0.467 4.807 4.340 0.000 0.000 0.289 80 L C -0.939 175.888 176.870 -0.071 0.000 1.057 80 L CA 0.429 55.318 54.840 0.081 0.000 0.811 80 L CB 0.363 42.459 42.059 0.061 0.000 1.184 80 L HN 0.199 nan 8.230 nan 0.000 0.429 81 F N 4.531 124.485 119.950 0.007 0.000 2.421 81 F HA 0.544 5.071 4.527 0.000 0.000 0.337 81 F C 0.286 176.077 175.800 -0.016 0.000 1.105 81 F CA -0.444 57.553 58.000 -0.004 0.000 1.049 81 F CB 1.439 40.422 39.000 -0.029 0.000 1.139 81 F HN 0.329 nan 8.300 nan 0.000 0.479 82 K N 1.645 122.137 120.400 0.154 0.000 2.397 82 K HA 0.258 4.578 4.320 0.000 0.000 0.253 82 K C -0.404 176.256 176.600 0.100 0.000 0.932 82 K CA -0.992 55.350 56.287 0.091 0.000 0.795 82 K CB 1.506 34.025 32.500 0.033 0.000 1.159 82 K HN 0.582 nan 8.250 nan 0.000 0.424 83 N N 1.832 120.576 118.700 0.074 0.000 2.716 83 N HA -0.240 4.500 4.740 0.000 0.000 0.250 83 N C 0.468 176.028 175.510 0.084 0.000 1.033 83 N CA 1.549 54.635 53.050 0.059 0.000 0.727 83 N CB -1.058 37.455 38.487 0.044 0.000 0.950 83 N HN 1.020 nan 8.380 nan 0.000 0.541 84 G N -1.662 107.204 108.800 0.112 0.000 2.184 84 G HA2 -0.336 3.624 3.960 0.000 0.000 0.264 84 G HA3 -0.336 3.624 3.960 0.000 0.000 0.264 84 G C -0.133 174.938 174.900 0.286 0.000 0.975 84 G CA 0.778 45.962 45.100 0.140 0.000 0.642 84 G HN 0.813 nan 8.290 nan 0.000 0.536 85 E N -0.407 119.969 120.200 0.293 0.000 2.288 85 E HA 0.629 4.979 4.350 0.000 0.000 0.268 85 E C 0.276 176.931 176.600 0.092 0.000 0.885 85 E CA -0.718 55.828 56.400 0.243 0.000 0.767 85 E CB 1.918 31.692 29.700 0.124 0.000 1.220 85 E HN 0.372 nan 8.360 nan 0.000 0.427 86 V N 3.591 123.428 119.914 -0.128 0.000 2.540 86 V HA 0.276 4.397 4.120 0.000 0.000 0.297 86 V C 0.831 176.804 176.094 -0.203 0.000 1.024 86 V CA 1.215 63.241 62.300 -0.458 0.000 1.105 86 V CB 0.681 32.272 31.823 -0.386 0.000 0.938 86 V HN 0.883 nan 8.190 nan 0.000 0.482 87 A N 4.120 126.820 122.820 -0.201 0.000 2.108 87 A HA 0.811 5.131 4.320 0.000 0.000 0.206 87 A C 0.811 178.334 177.584 -0.102 0.000 1.212 87 A CA 0.736 52.707 52.037 -0.111 0.000 0.843 87 A CB 0.353 19.301 19.000 -0.086 0.000 0.902 87 A HN 1.325 nan 8.150 nan 0.000 0.477 88 A N -1.094 121.670 122.820 -0.092 0.000 2.599 88 A HA 0.608 4.928 4.320 0.000 0.000 0.294 88 A C -0.502 177.164 177.584 0.137 0.000 1.055 88 A CA 0.233 52.278 52.037 0.013 0.000 0.683 88 A CB 0.310 19.258 19.000 -0.087 0.000 1.278 88 A HN 0.976 nan 8.150 nan 0.000 0.412 89 T N -0.460 114.212 114.554 0.196 0.000 2.900 89 T HA 0.796 5.147 4.350 0.000 0.000 0.295 89 T C -1.035 173.700 174.700 0.059 0.000 1.044 89 T CA -0.762 61.410 62.100 0.120 0.000 0.995 89 T CB 1.983 70.855 68.868 0.007 0.000 1.072 89 T HN 0.689 nan 8.240 nan 0.000 0.473 90 K N 2.734 123.027 120.400 -0.177 0.000 2.471 90 K HA 0.534 4.854 4.320 0.000 0.000 0.252 90 K C -1.448 175.038 176.600 -0.190 0.000 0.938 90 K CA -0.699 55.390 56.287 -0.330 0.000 0.796 90 K CB 2.074 34.055 32.500 -0.865 0.000 1.161 90 K HN 0.664 nan 8.250 nan 0.000 0.425 91 V N 2.539 122.381 119.914 -0.121 0.000 2.394 91 V HA 0.722 4.842 4.120 0.000 0.000 0.282 91 V C 0.508 176.560 176.094 -0.070 0.000 1.031 91 V CA -0.061 62.193 62.300 -0.077 0.000 0.881 91 V CB 0.666 32.459 31.823 -0.049 0.000 0.982 91 V HN 0.984 nan 8.190 nan 0.000 0.451 92 G N 3.590 112.358 108.800 -0.053 0.000 2.663 92 G HA2 0.359 4.320 3.960 0.000 0.000 0.686 92 G HA3 0.359 4.320 3.960 0.000 0.000 0.686 92 G C -0.136 174.732 174.900 -0.052 0.000 1.246 92 G CA -0.392 44.686 45.100 -0.037 0.000 0.795 92 G HN 1.569 nan 8.290 nan 0.000 0.627 93 A N 0.540 123.341 122.820 -0.032 0.000 2.547 93 A HA 0.656 4.976 4.320 0.000 0.000 0.233 93 A C 0.898 178.453 177.584 -0.049 0.000 1.067 93 A CA 1.214 53.229 52.037 -0.037 0.000 0.763 93 A CB -0.034 18.955 19.000 -0.017 0.000 1.007 93 A HN 2.326 nan 8.150 nan 0.000 0.506 94 L N -0.674 120.517 121.223 -0.053 0.000 2.568 94 L HA 0.785 5.125 4.340 0.000 0.000 0.257 94 L C -0.128 176.724 176.870 -0.030 0.000 1.024 94 L CA -0.555 54.257 54.840 -0.046 0.000 0.854 94 L CB 1.605 43.619 42.059 -0.075 0.000 1.460 94 L HN 0.814 nan 8.230 nan 0.000 0.409 95 S N 0.287 115.978 115.700 -0.015 0.000 2.614 95 S HA 0.229 4.699 4.470 0.000 0.000 0.265 95 S C 0.864 175.465 174.600 0.002 0.000 1.303 95 S CA 0.189 58.387 58.200 -0.005 0.000 1.000 95 S CB 1.669 64.871 63.200 0.003 0.000 0.935 95 S HN 0.892 nan 8.310 nan 0.000 0.551 96 K N 1.791 122.196 120.400 0.008 0.000 2.059 96 K HA -0.080 4.241 4.320 0.000 0.000 0.212 96 K C 2.113 178.737 176.600 0.039 0.000 1.050 96 K CA 2.219 58.519 56.287 0.022 0.000 0.927 96 K CB -1.340 31.174 32.500 0.024 0.000 0.714 96 K HN 0.816 nan 8.250 nan 0.000 0.447 97 G N -0.102 108.720 108.800 0.036 0.000 2.442 97 G HA2 -0.281 3.680 3.960 0.000 0.000 0.219 97 G HA3 -0.281 3.680 3.960 0.000 0.000 0.219 97 G C 1.340 176.272 174.900 0.052 0.000 1.141 97 G CA 0.924 46.051 45.100 0.044 0.000 0.763 97 G HN 0.493 nan 8.290 nan 0.000 0.554 98 Q N -0.806 119.019 119.800 0.042 0.000 2.123 98 Q HA 0.053 4.393 4.340 0.000 0.000 0.199 98 Q C 2.415 178.465 176.000 0.083 0.000 0.966 98 Q CA 0.769 56.603 55.803 0.051 0.000 0.845 98 Q CB -0.195 28.555 28.738 0.022 0.000 0.907 98 Q HN 0.423 nan 8.270 nan 0.000 0.439 99 L N 0.745 122.003 121.223 0.060 0.000 2.156 99 L HA -0.121 4.219 4.340 0.000 0.000 0.208 99 L C 2.214 179.158 176.870 0.124 0.000 1.095 99 L CA 1.722 56.613 54.840 0.085 0.000 0.770 99 L CB -0.449 41.620 42.059 0.016 0.000 0.914 99 L HN -0.138 nan 8.230 nan 0.000 0.439 100 K N -0.375 120.089 120.400 0.106 0.000 2.025 100 K HA -0.124 4.196 4.320 0.000 0.000 0.207 100 K C 2.058 178.732 176.600 0.124 0.000 1.049 100 K CA 1.688 58.058 56.287 0.138 0.000 0.933 100 K CB -0.315 32.276 32.500 0.151 0.000 0.714 100 K HN 0.663 nan 8.250 nan 0.000 0.438 101 E N -0.883 119.383 120.200 0.110 0.000 2.058 101 E HA -0.181 4.170 4.350 0.000 0.000 0.194 101 E C 1.901 178.557 176.600 0.094 0.000 0.997 101 E CA 1.859 58.314 56.400 0.091 0.000 0.801 101 E CB -0.351 29.401 29.700 0.086 0.000 0.746 101 E HN 0.536 nan 8.360 nan 0.000 0.450 102 F N 1.331 121.275 119.950 -0.009 0.000 2.091 102 F HA -0.238 4.289 4.527 0.000 0.000 0.299 102 F C 1.970 177.748 175.800 -0.036 0.000 1.103 102 F CA 1.389 59.375 58.000 -0.024 0.000 1.228 102 F CB -0.063 38.917 39.000 -0.033 0.000 0.984 102 F HN -0.070 nan 8.300 nan 0.000 0.477 103 L N -0.081 121.088 121.223 -0.091 0.000 2.093 103 L HA -0.188 4.152 4.340 0.000 0.000 0.208 103 L C 1.849 178.632 176.870 -0.146 0.000 1.085 103 L CA 1.246 55.953 54.840 -0.222 0.000 0.755 103 L CB -0.675 41.226 42.059 -0.263 0.000 0.904 103 L HN 0.076 nan 8.230 nan 0.000 0.435 104 D N -0.047 120.335 120.400 -0.031 0.000 2.312 104 D HA -0.066 4.574 4.640 0.000 0.000 0.211 104 D C 2.148 178.418 176.300 -0.051 0.000 0.964 104 D CA 1.039 55.045 54.000 0.011 0.000 0.877 104 D CB 0.107 40.945 40.800 0.064 0.000 0.924 104 D HN 0.264 nan 8.370 nan 0.000 0.515 105 A N 0.568 123.321 122.820 -0.113 0.000 2.067 105 A HA -0.118 4.203 4.320 0.000 0.000 0.219 105 A C 1.827 179.316 177.584 -0.159 0.000 1.158 105 A CA 1.045 53.004 52.037 -0.129 0.000 0.661 105 A CB -0.081 18.828 19.000 -0.151 0.000 0.801 105 A HN 0.150 nan 8.150 nan 0.000 0.452 106 N N -1.612 116.960 118.700 -0.212 0.000 2.227 106 N HA 0.252 4.992 4.740 0.000 0.000 0.196 106 N C 1.086 176.533 175.510 -0.105 0.000 1.142 106 N CA 0.333 53.271 53.050 -0.186 0.000 0.887 106 N CB 0.578 38.892 38.487 -0.288 0.000 1.022 106 N HN 0.404 nan 8.380 nan 0.000 0.500 107 L N 0.525 121.707 121.223 -0.069 0.000 2.614 107 L HA 0.400 4.740 4.340 0.000 0.000 0.185 107 L C 0.789 177.665 176.870 0.010 0.000 1.098 107 L CA 0.326 55.158 54.840 -0.013 0.000 0.852 107 L CB -0.400 41.676 42.059 0.029 0.000 1.213 107 L HN -0.065 nan 8.230 nan 0.000 0.491 108 A N 0.000 122.834 122.820 0.023 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.048 52.037 0.019 0.000 0.836 108 A CB 0.000 19.001 19.000 0.002 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486