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 2gff_1_A DATA FIRST_RESID 2 DATA SEQUENCE HVTLVEINVK EDKVDQFIEV FRANHLGSIR EAGNLRFDVL RDEHIPTRFY DATA SEQUENCE IYEAYTDEAA VAIHKTTPHY LQCVEQLAPL XTGPRKKTVF IGLXPG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.368 175.328 0.067 0.000 0.993 2 H CA 0.000 56.095 56.048 0.078 0.000 1.023 2 H CB 0.000 29.818 29.762 0.093 0.000 1.292 3 V N 4.186 123.973 119.914 -0.212 0.000 2.680 3 V HA 0.725 4.845 4.120 0.000 0.000 0.309 3 V C -0.237 175.796 176.094 -0.101 0.000 1.052 3 V CA -0.147 62.069 62.300 -0.142 0.000 0.908 3 V CB 1.961 33.720 31.823 -0.107 0.000 1.001 3 V HN 0.952 nan 8.190 nan 0.000 0.431 4 T N 1.695 116.217 114.554 -0.053 0.000 2.909 4 T HA 0.770 5.120 4.350 0.000 0.000 0.299 4 T C -1.270 173.483 174.700 0.088 0.000 1.073 4 T CA -0.661 61.460 62.100 0.035 0.000 0.999 4 T CB 1.888 70.806 68.868 0.082 0.000 1.098 4 T HN 0.483 nan 8.240 nan 0.000 0.477 5 L N 2.696 124.041 121.223 0.204 0.000 2.343 5 L HA 0.759 5.100 4.340 0.000 0.000 0.278 5 L C -1.250 175.751 176.870 0.219 0.000 0.996 5 L CA -0.634 54.375 54.840 0.281 0.000 0.831 5 L CB 1.546 43.875 42.059 0.449 0.000 1.232 5 L HN 0.722 nan 8.230 nan 0.000 0.413 6 V N 4.790 124.829 119.914 0.208 0.000 2.448 6 V HA 0.439 4.559 4.120 0.000 0.000 0.295 6 V C -0.154 176.034 176.094 0.156 0.000 1.025 6 V CA -0.686 61.716 62.300 0.169 0.000 0.859 6 V CB 1.700 33.619 31.823 0.160 0.000 0.988 6 V HN 0.777 nan 8.190 nan 0.000 0.431 7 E N 5.082 125.341 120.200 0.097 0.000 2.197 7 E HA 0.596 4.946 4.350 0.000 0.000 0.281 7 E C -1.353 175.184 176.600 -0.105 0.000 0.995 7 E CA -0.477 55.850 56.400 -0.122 0.000 0.808 7 E CB 1.203 30.852 29.700 -0.085 0.000 1.093 7 E HN 0.624 nan 8.360 nan 0.000 0.394 8 I N 4.130 124.592 120.570 -0.180 0.000 2.466 8 I HA 0.284 4.454 4.170 0.000 0.000 0.289 8 I C -0.519 175.505 176.117 -0.155 0.000 1.026 8 I CA -0.918 60.324 61.300 -0.096 0.000 1.078 8 I CB 1.856 39.839 38.000 -0.029 0.000 1.249 8 I HN 0.412 nan 8.210 nan 0.000 0.429 9 N N 5.655 124.287 118.700 -0.113 0.000 2.408 9 N HA 0.488 5.228 4.740 0.000 0.000 0.280 9 N C -0.981 174.468 175.510 -0.102 0.000 1.002 9 N CA -0.345 52.639 53.050 -0.111 0.000 0.907 9 N CB 2.884 41.322 38.487 -0.081 0.000 1.161 9 N HN 0.175 nan 8.380 nan 0.000 0.488 10 V N 2.285 122.129 119.914 -0.116 0.000 2.628 10 V HA 0.274 4.395 4.120 0.000 0.000 0.306 10 V C 0.350 176.417 176.094 -0.045 0.000 1.045 10 V CA -0.949 61.272 62.300 -0.132 0.000 0.905 10 V CB 2.109 33.736 31.823 -0.327 0.000 0.997 10 V HN 0.469 nan 8.190 nan 0.000 0.436 11 K N 2.346 122.736 120.400 -0.017 0.000 2.451 11 K HA 0.009 4.329 4.320 0.000 0.000 0.280 11 K C 1.191 177.802 176.600 0.018 0.000 1.020 11 K CA 0.230 56.520 56.287 0.005 0.000 1.008 11 K CB 0.695 33.205 32.500 0.017 0.000 0.917 11 K HN 0.782 nan 8.250 nan 0.000 0.478 12 E N 2.441 122.651 120.200 0.018 0.000 2.160 12 E HA -0.238 4.113 4.350 0.000 0.000 0.195 12 E C 0.845 177.469 176.600 0.039 0.000 0.991 12 E CA 1.711 58.129 56.400 0.029 0.000 0.810 12 E CB 0.205 29.917 29.700 0.020 0.000 0.742 12 E HN 0.644 nan 8.360 nan 0.000 0.466 13 D N -0.688 119.732 120.400 0.034 0.000 2.328 13 D HA -0.066 4.575 4.640 0.000 0.000 0.226 13 D C 0.805 177.132 176.300 0.045 0.000 1.066 13 D CA 0.231 54.253 54.000 0.036 0.000 0.861 13 D CB 0.279 41.095 40.800 0.028 0.000 0.912 13 D HN 0.008 nan 8.370 nan 0.000 0.521 14 K N 0.181 120.614 120.400 0.055 0.000 2.447 14 K HA 0.186 4.506 4.320 0.000 0.000 0.205 14 K C 1.682 178.346 176.600 0.107 0.000 1.059 14 K CA -0.134 56.196 56.287 0.072 0.000 1.065 14 K CB 0.976 33.517 32.500 0.068 0.000 0.885 14 K HN 0.010 nan 8.250 nan 0.000 0.545 15 V N 2.852 122.829 119.914 0.105 0.000 2.332 15 V HA -0.292 3.828 4.120 0.000 0.000 0.248 15 V C 2.196 178.388 176.094 0.164 0.000 1.055 15 V CA 2.519 64.907 62.300 0.148 0.000 1.038 15 V CB -0.458 31.466 31.823 0.168 0.000 0.651 15 V HN 0.413 nan 8.190 nan 0.000 0.450 16 D N 0.073 120.541 120.400 0.113 0.000 2.123 16 D HA -0.292 4.348 4.640 0.000 0.000 0.196 16 D C 1.937 178.279 176.300 0.071 0.000 0.992 16 D CA 1.746 55.797 54.000 0.084 0.000 0.833 16 D CB -0.581 40.255 40.800 0.060 0.000 0.954 16 D HN 0.555 nan 8.370 nan 0.000 0.455 17 Q N -0.906 118.942 119.800 0.080 0.000 2.119 17 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 17 Q C 2.145 178.185 176.000 0.067 0.000 0.972 17 Q CA 0.907 56.746 55.803 0.060 0.000 0.847 17 Q CB -0.330 28.445 28.738 0.062 0.000 0.903 17 Q HN 0.356 nan 8.270 nan 0.000 0.433 18 F N 1.445 121.384 119.950 -0.019 0.000 2.126 18 F HA -0.242 4.285 4.527 0.000 0.000 0.299 18 F C 1.857 177.650 175.800 -0.010 0.000 1.096 18 F CA 1.090 59.074 58.000 -0.027 0.000 1.255 18 F CB -0.061 38.847 39.000 -0.154 0.000 0.997 18 F HN -0.029 nan 8.300 nan 0.000 0.479 19 I N 0.572 121.076 120.570 -0.109 0.000 2.252 19 I HA -0.233 3.937 4.170 0.000 0.000 0.245 19 I C 2.359 178.394 176.117 -0.138 0.000 1.102 19 I CA 1.503 62.704 61.300 -0.165 0.000 1.385 19 I CB -1.360 36.644 38.000 0.007 0.000 1.064 19 I HN 0.233 nan 8.210 nan 0.000 0.414 20 E N 0.894 121.045 120.200 -0.081 0.000 2.058 20 E HA -0.177 4.173 4.350 0.000 0.000 0.194 20 E C 2.289 178.821 176.600 -0.114 0.000 0.997 20 E CA 1.411 57.769 56.400 -0.070 0.000 0.801 20 E CB -0.134 29.543 29.700 -0.039 0.000 0.746 20 E HN 0.211 nan 8.360 nan 0.000 0.450 21 V N -0.100 119.719 119.914 -0.158 0.000 2.287 21 V HA -0.235 3.885 4.120 0.000 0.000 0.248 21 V C 2.009 177.891 176.094 -0.353 0.000 1.053 21 V CA 1.955 64.115 62.300 -0.233 0.000 1.027 21 V CB -0.531 31.160 31.823 -0.220 0.000 0.646 21 V HN 0.291 nan 8.190 nan 0.000 0.447 22 F N -0.165 119.559 119.950 -0.378 0.000 2.325 22 F HA -0.008 4.519 4.527 0.000 0.000 0.299 22 F C 2.507 178.242 175.800 -0.108 0.000 1.090 22 F CA 1.302 59.147 58.000 -0.260 0.000 1.392 22 F CB -0.282 38.443 39.000 -0.458 0.000 1.053 22 F HN -0.053 nan 8.300 nan 0.000 0.521 23 R N 0.289 120.777 120.500 -0.019 0.000 2.091 23 R HA -0.187 4.153 4.340 0.000 0.000 0.238 23 R C 2.315 178.603 176.300 -0.020 0.000 1.136 23 R CA 1.428 57.528 56.100 -0.000 0.000 0.959 23 R CB -0.399 29.887 30.300 -0.023 0.000 0.856 23 R HN 0.262 nan 8.270 nan 0.000 0.437 24 A N 0.702 123.470 122.820 -0.087 0.000 1.897 24 A HA -0.169 4.151 4.320 0.000 0.000 0.215 24 A C 1.894 179.387 177.584 -0.153 0.000 1.181 24 A CA 1.521 53.493 52.037 -0.108 0.000 0.620 24 A CB -0.663 18.273 19.000 -0.106 0.000 0.821 24 A HN 0.396 nan 8.150 nan 0.000 0.443 25 N N -0.458 118.123 118.700 -0.197 0.000 2.120 25 N HA -0.205 4.535 4.740 0.000 0.000 0.188 25 N C 1.777 177.032 175.510 -0.426 0.000 1.024 25 N CA 1.815 54.743 53.050 -0.203 0.000 0.852 25 N CB -0.595 37.707 38.487 -0.308 0.000 1.003 25 N HN 0.691 nan 8.380 nan 0.000 0.424 26 H N 0.116 118.896 119.070 -0.484 0.000 2.319 26 H HA -0.127 4.430 4.556 0.000 0.000 0.299 26 H C 2.071 177.133 175.328 -0.445 0.000 1.092 26 H CA 1.664 57.320 56.048 -0.653 0.000 1.302 26 H CB -0.410 29.294 29.762 -0.097 0.000 1.373 26 H HN 0.255 nan 8.280 nan 0.000 0.497 27 L N 1.128 122.196 121.223 -0.259 0.000 2.012 27 L HA -0.055 4.286 4.340 0.000 0.000 0.210 27 L C 2.829 179.459 176.870 -0.400 0.000 1.073 27 L CA 2.292 56.969 54.840 -0.272 0.000 0.748 27 L CB -1.178 40.809 42.059 -0.119 0.000 0.891 27 L HN 0.386 nan 8.230 nan 0.000 0.431 28 G N -1.724 106.756 108.800 -0.533 0.000 2.418 28 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 28 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 28 G C 1.563 175.959 174.900 -0.839 0.000 1.158 28 G CA 0.920 45.451 45.100 -0.949 0.000 0.771 28 G HN 0.495 nan 8.290 nan 0.000 0.545 29 S N 0.740 116.097 115.700 -0.572 0.000 2.371 29 S HA -0.072 4.398 4.470 0.000 0.000 0.224 29 S C 2.336 176.847 174.600 -0.150 0.000 1.029 29 S CA 1.050 59.175 58.200 -0.125 0.000 0.978 29 S CB -0.283 62.749 63.200 -0.280 0.000 0.833 29 S HN 0.622 nan 8.310 nan 0.000 0.466 30 I N 0.067 120.436 120.570 -0.335 0.000 2.700 30 I HA -0.060 4.110 4.170 0.000 0.000 0.261 30 I C 1.817 177.849 176.117 -0.142 0.000 1.219 30 I CA 1.290 62.451 61.300 -0.230 0.000 1.463 30 I CB -0.297 37.508 38.000 -0.326 0.000 1.092 30 I HN 0.064 nan 8.210 nan 0.000 0.452 31 R N 1.258 121.666 120.500 -0.154 0.000 2.299 31 R HA 0.173 4.514 4.340 0.000 0.000 0.197 31 R C 0.188 176.478 176.300 -0.017 0.000 0.971 31 R CA 0.075 56.123 56.100 -0.087 0.000 1.030 31 R CB -0.077 30.156 30.300 -0.111 0.000 0.932 31 R HN 0.544 nan 8.270 nan 0.000 0.477 32 E N 0.364 120.584 120.200 0.033 0.000 2.360 32 E HA 0.085 4.435 4.350 0.000 0.000 0.269 32 E C 0.721 177.372 176.600 0.086 0.000 1.022 32 E CA -0.149 56.317 56.400 0.110 0.000 0.887 32 E CB 1.127 30.967 29.700 0.233 0.000 0.990 32 E HN 0.157 nan 8.360 nan 0.000 0.426 33 A N 3.350 126.217 122.820 0.077 0.000 1.948 33 A HA -0.162 4.158 4.320 0.000 0.000 0.220 33 A C 1.887 179.518 177.584 0.078 0.000 1.177 33 A CA 1.915 53.988 52.037 0.061 0.000 0.636 33 A CB -0.507 18.523 19.000 0.049 0.000 0.815 33 A HN 0.727 nan 8.150 nan 0.000 0.449 34 G N -1.194 107.681 108.800 0.125 0.000 3.189 34 G HA2 0.086 4.046 3.960 0.000 0.000 0.225 34 G HA3 0.086 4.046 3.960 0.000 0.000 0.225 34 G C 0.415 175.441 174.900 0.211 0.000 1.159 34 G CA -0.082 45.114 45.100 0.159 0.000 0.763 34 G HN 0.515 nan 8.290 nan 0.000 0.549 35 N N 0.474 119.258 118.700 0.140 0.000 2.529 35 N HA 0.290 5.030 4.740 0.000 0.000 0.278 35 N C 0.596 176.042 175.510 -0.108 0.000 1.146 35 N CA -0.279 52.724 53.050 -0.080 0.000 0.980 35 N CB 1.424 39.880 38.487 -0.052 0.000 1.124 35 N HN 0.006 nan 8.380 nan 0.000 0.458 36 L N 1.995 123.094 121.223 -0.207 0.000 2.653 36 L HA 0.331 4.672 4.340 0.000 0.000 0.230 36 L C 0.378 177.206 176.870 -0.069 0.000 1.055 36 L CA 0.098 54.880 54.840 -0.097 0.000 0.880 36 L CB 0.216 42.236 42.059 -0.066 0.000 1.195 36 L HN 0.412 nan 8.230 nan 0.000 0.492 37 R N -0.223 120.201 120.500 -0.127 0.000 2.626 37 R HA 0.387 4.727 4.340 0.000 0.000 0.274 37 R C -1.924 174.399 176.300 0.038 0.000 1.031 37 R CA -0.429 55.678 56.100 0.012 0.000 0.898 37 R CB 2.504 32.855 30.300 0.086 0.000 1.222 37 R HN -0.166 nan 8.270 nan 0.000 0.455 38 F N 1.973 121.947 119.950 0.039 0.000 3.050 38 F HA 0.293 4.820 4.527 0.000 0.000 0.382 38 F C -1.281 174.693 175.800 0.289 0.000 1.246 38 F CA -0.718 57.355 58.000 0.122 0.000 1.217 38 F CB 0.823 39.869 39.000 0.076 0.000 1.795 38 F HN 0.327 nan 8.300 nan 0.000 0.622 39 D N 3.377 123.944 120.400 0.278 0.000 2.168 39 D HA 0.480 5.120 4.640 0.000 0.000 0.246 39 D C -0.603 175.815 176.300 0.196 0.000 1.050 39 D CA -0.109 54.053 54.000 0.269 0.000 0.857 39 D CB 2.814 43.727 40.800 0.189 0.000 1.169 39 D HN 0.100 nan 8.370 nan 0.000 0.453 40 V N 3.334 123.367 119.914 0.199 0.000 2.398 40 V HA 0.445 4.565 4.120 0.000 0.000 0.286 40 V C 0.188 176.388 176.094 0.176 0.000 1.026 40 V CA -0.597 61.806 62.300 0.172 0.000 0.868 40 V CB 1.062 32.985 31.823 0.167 0.000 0.982 40 V HN 0.319 nan 8.190 nan 0.000 0.443 41 L N 4.573 125.932 121.223 0.226 0.000 2.333 41 L HA 0.712 5.052 4.340 0.000 0.000 0.263 41 L C -0.187 176.836 176.870 0.255 0.000 1.014 41 L CA -0.807 54.151 54.840 0.197 0.000 0.820 41 L CB 2.510 44.668 42.059 0.165 0.000 1.352 41 L HN 0.509 nan 8.230 nan 0.000 0.421 42 R N 0.411 120.976 120.500 0.108 0.000 2.711 42 R HA 0.273 4.613 4.340 0.000 0.000 0.284 42 R C -1.077 175.214 176.300 -0.015 0.000 0.968 42 R CA -0.760 55.277 56.100 -0.105 0.000 0.924 42 R CB 1.880 32.028 30.300 -0.254 0.000 1.162 42 R HN 0.667 nan 8.270 nan 0.000 0.465 43 D N 1.017 121.406 120.400 -0.017 0.000 2.506 43 D HA -0.121 4.520 4.640 0.000 0.000 0.234 43 D C 1.098 177.337 176.300 -0.102 0.000 1.143 43 D CA 0.631 54.682 54.000 0.085 0.000 0.871 43 D CB 0.935 41.772 40.800 0.062 0.000 1.190 43 D HN 0.540 nan 8.370 nan 0.000 0.459 44 E N 1.924 122.036 120.200 -0.147 0.000 2.204 44 E HA -0.241 4.110 4.350 0.000 0.000 0.195 44 E C 0.581 176.817 176.600 -0.606 0.000 0.990 44 E CA 1.132 57.310 56.400 -0.371 0.000 0.821 44 E CB 0.183 29.637 29.700 -0.410 0.000 0.750 44 E HN 0.627 nan 8.360 nan 0.000 0.477 45 H N -1.562 117.482 119.070 -0.042 0.000 3.205 45 H HA 0.246 4.802 4.556 0.000 0.000 0.252 45 H C 0.167 175.460 175.328 -0.058 0.000 1.015 45 H CA -0.053 55.969 56.048 -0.043 0.000 1.192 45 H CB 0.827 30.571 29.762 -0.029 0.000 1.474 45 H HN 0.041 nan 8.280 nan 0.000 0.484 46 I N 4.016 124.591 120.570 0.009 0.000 2.297 46 I HA 0.128 4.298 4.170 0.000 0.000 0.291 46 I C -1.639 174.384 176.117 -0.157 0.000 1.033 46 I CA -1.780 59.488 61.300 -0.053 0.000 1.253 46 I CB 1.861 39.830 38.000 -0.052 0.000 1.396 46 I HN -0.154 nan 8.210 nan 0.000 0.476 47 P HA -0.103 nan 4.420 nan 0.000 0.222 47 P C 1.082 178.221 177.300 -0.269 0.000 1.147 47 P CA 1.079 64.072 63.100 -0.178 0.000 0.790 47 P CB 0.009 31.665 31.700 -0.073 0.000 0.780 48 T N -4.634 109.794 114.554 -0.211 0.000 3.145 48 T HA 0.195 4.545 4.350 0.000 0.000 0.255 48 T C 0.584 175.137 174.700 -0.245 0.000 1.039 48 T CA -0.422 61.597 62.100 -0.135 0.000 0.928 48 T CB -0.094 68.746 68.868 -0.047 0.000 1.029 48 T HN -0.037 nan 8.240 nan 0.000 0.554 49 R N 0.566 120.784 120.500 -0.469 0.000 2.265 49 R HA 0.611 4.951 4.340 0.000 0.000 0.328 49 R C -1.616 174.256 176.300 -0.712 0.000 0.969 49 R CA -0.752 55.086 56.100 -0.438 0.000 0.832 49 R CB 0.468 30.588 30.300 -0.301 0.000 1.139 49 R HN 0.155 nan 8.270 nan 0.000 0.457 50 F N 3.207 122.868 119.950 -0.482 0.000 2.556 50 F HA 0.496 5.023 4.527 0.000 0.000 0.327 50 F C -0.757 174.720 175.800 -0.539 0.000 1.059 50 F CA -0.684 57.103 58.000 -0.355 0.000 0.953 50 F CB 1.492 40.345 39.000 -0.245 0.000 1.227 50 F HN 0.361 nan 8.300 nan 0.000 0.478 51 Y N 2.279 122.667 120.300 0.147 0.000 2.442 51 Y HA 0.579 5.129 4.550 0.000 0.000 0.344 51 Y C -0.704 175.238 175.900 0.070 0.000 0.976 51 Y CA -1.203 56.950 58.100 0.089 0.000 1.040 51 Y CB 1.590 40.092 38.460 0.069 0.000 1.228 51 Y HN 0.148 nan 8.280 nan 0.000 0.451 52 I N 3.355 124.025 120.570 0.167 0.000 2.362 52 I HA 0.167 4.337 4.170 0.000 0.000 0.289 52 I C -0.952 175.212 176.117 0.079 0.000 0.994 52 I CA -1.161 60.155 61.300 0.026 0.000 1.158 52 I CB 0.936 38.880 38.000 -0.093 0.000 1.315 52 I HN 0.651 nan 8.210 nan 0.000 0.451 53 Y N 6.180 126.433 120.300 -0.079 0.000 2.385 53 Y HA 0.438 4.988 4.550 0.000 0.000 0.341 53 Y C -0.246 175.566 175.900 -0.147 0.000 0.965 53 Y CA -0.205 57.865 58.100 -0.050 0.000 1.180 53 Y CB 0.845 39.287 38.460 -0.029 0.000 1.139 53 Y HN 0.580 nan 8.280 nan 0.000 0.502 54 E N 4.471 124.419 120.200 -0.419 0.000 2.222 54 E HA 0.786 5.136 4.350 0.000 0.000 0.267 54 E C -1.385 174.944 176.600 -0.452 0.000 0.884 54 E CA -1.215 54.947 56.400 -0.397 0.000 0.764 54 E CB 1.939 31.541 29.700 -0.164 0.000 1.169 54 E HN 0.672 nan 8.360 nan 0.000 0.413 55 A N 2.747 125.245 122.820 -0.537 0.000 2.449 55 A HA 0.716 5.036 4.320 0.000 0.000 0.302 55 A C -1.813 175.440 177.584 -0.551 0.000 1.048 55 A CA -0.496 51.314 52.037 -0.378 0.000 0.708 55 A CB 0.795 19.623 19.000 -0.287 0.000 1.274 55 A HN 0.568 nan 8.150 nan 0.000 0.410 56 Y N -0.366 119.947 120.300 0.021 0.000 2.581 56 Y HA 0.410 4.960 4.550 0.000 0.000 0.345 56 Y C 1.883 177.812 175.900 0.048 0.000 1.036 56 Y CA 0.073 58.191 58.100 0.031 0.000 1.042 56 Y CB 2.074 40.547 38.460 0.021 0.000 1.289 56 Y HN 0.821 nan 8.280 nan 0.000 0.471 57 T N -2.482 112.181 114.554 0.181 0.000 2.759 57 T HA -0.065 4.285 4.350 0.000 0.000 0.269 57 T C -0.068 174.702 174.700 0.116 0.000 1.042 57 T CA 2.111 64.278 62.100 0.113 0.000 1.140 57 T CB -0.389 68.530 68.868 0.086 0.000 0.864 57 T HN 0.740 nan 8.240 nan 0.000 0.455 58 D N -1.321 119.155 120.400 0.126 0.000 2.738 58 D HA 0.217 4.857 4.640 0.000 0.000 0.308 58 D C 0.217 176.514 176.300 -0.004 0.000 1.311 58 D CA -0.834 53.214 54.000 0.080 0.000 0.799 58 D CB 0.402 41.228 40.800 0.044 0.000 1.332 58 D HN 0.045 nan 8.370 nan 0.000 0.441 59 E N -0.542 119.602 120.200 -0.093 0.000 2.204 59 E HA -0.041 4.309 4.350 0.000 0.000 0.194 59 E C 1.797 178.288 176.600 -0.181 0.000 0.989 59 E CA 1.048 57.293 56.400 -0.259 0.000 0.824 59 E CB -0.098 29.460 29.700 -0.237 0.000 0.756 59 E HN 0.490 nan 8.360 nan 0.000 0.477 60 A N 1.489 124.250 122.820 -0.098 0.000 1.933 60 A HA -0.108 4.212 4.320 0.000 0.000 0.218 60 A C 2.366 179.896 177.584 -0.090 0.000 1.175 60 A CA 1.604 53.593 52.037 -0.080 0.000 0.628 60 A CB -0.435 18.540 19.000 -0.041 0.000 0.814 60 A HN 0.287 nan 8.150 nan 0.000 0.444 61 A N -0.786 121.997 122.820 -0.063 0.000 2.014 61 A HA 0.137 4.457 4.320 0.000 0.000 0.218 61 A C 2.141 179.579 177.584 -0.244 0.000 1.163 61 A CA 1.420 53.430 52.037 -0.045 0.000 0.652 61 A CB -0.599 18.468 19.000 0.111 0.000 0.808 61 A HN 0.324 nan 8.150 nan 0.000 0.449 62 V N -0.202 119.503 119.914 -0.348 0.000 2.358 62 V HA -0.216 3.904 4.120 0.000 0.000 0.246 62 V C 3.046 178.911 176.094 -0.382 0.000 1.047 62 V CA 1.824 63.789 62.300 -0.559 0.000 1.035 62 V CB -1.085 30.460 31.823 -0.464 0.000 0.658 62 V HN 0.589 nan 8.190 nan 0.000 0.452 63 A N -0.026 122.632 122.820 -0.271 0.000 1.902 63 A HA -0.176 4.144 4.320 0.000 0.000 0.217 63 A C 2.173 179.633 177.584 -0.207 0.000 1.181 63 A CA 1.893 53.800 52.037 -0.217 0.000 0.623 63 A CB -0.546 18.362 19.000 -0.154 0.000 0.818 63 A HN 0.508 nan 8.150 nan 0.000 0.443 64 I N -1.240 119.231 120.570 -0.165 0.000 2.226 64 I HA -0.287 3.883 4.170 0.000 0.000 0.245 64 I C 2.521 178.547 176.117 -0.152 0.000 1.100 64 I CA 1.855 63.082 61.300 -0.121 0.000 1.374 64 I CB -0.554 37.413 38.000 -0.056 0.000 1.057 64 I HN 0.588 nan 8.210 nan 0.000 0.413 65 H N 1.933 120.820 119.070 -0.306 0.000 2.353 65 H HA -0.178 4.378 4.556 0.000 0.000 0.298 65 H C 1.879 176.922 175.328 -0.473 0.000 1.103 65 H CA 1.798 57.646 56.048 -0.334 0.000 1.293 65 H CB -0.038 29.397 29.762 -0.546 0.000 1.372 65 H HN 0.150 nan 8.280 nan 0.000 0.501 66 K N -0.503 119.460 120.400 -0.729 0.000 2.525 66 K HA -0.025 4.296 4.320 0.000 0.000 0.192 66 K C 1.492 177.819 176.600 -0.455 0.000 1.029 66 K CA 1.063 56.749 56.287 -1.002 0.000 1.029 66 K CB 0.270 32.332 32.500 -0.730 0.000 0.814 66 K HN 0.564 nan 8.250 nan 0.000 0.503 67 T N -2.225 112.141 114.554 -0.313 0.000 3.044 67 T HA -0.024 4.326 4.350 0.000 0.000 0.250 67 T C 0.997 175.606 174.700 -0.152 0.000 1.081 67 T CA -0.202 61.799 62.100 -0.166 0.000 1.040 67 T CB -0.196 68.601 68.868 -0.118 0.000 0.962 67 T HN 0.096 nan 8.240 nan 0.000 0.506 68 T N 0.528 114.935 114.554 -0.245 0.000 2.913 68 T HA 0.334 4.684 4.350 0.000 0.000 0.297 68 T C -1.819 172.735 174.700 -0.243 0.000 1.029 68 T CA -1.398 60.544 62.100 -0.263 0.000 1.104 68 T CB 1.169 69.735 68.868 -0.504 0.000 0.964 68 T HN -0.138 nan 8.240 nan 0.000 0.532 69 P HA -0.191 nan 4.420 nan 0.000 0.216 69 P C 1.654 178.906 177.300 -0.081 0.000 1.150 69 P CA 1.354 64.412 63.100 -0.069 0.000 0.837 69 P CB -0.182 31.516 31.700 -0.003 0.000 0.786 70 H N -2.224 116.826 119.070 -0.032 0.000 2.389 70 H HA -0.153 4.404 4.556 0.000 0.000 0.299 70 H C 2.102 177.387 175.328 -0.072 0.000 1.081 70 H CA 1.180 57.192 56.048 -0.060 0.000 1.345 70 H CB -1.493 28.233 29.762 -0.060 0.000 1.393 70 H HN 0.189 nan 8.280 nan 0.000 0.520 71 Y N 2.183 122.160 120.300 -0.537 0.000 2.200 71 Y HA -0.071 4.479 4.550 0.000 0.000 0.290 71 Y C 2.554 178.310 175.900 -0.241 0.000 1.137 71 Y CA 1.131 59.000 58.100 -0.384 0.000 1.163 71 Y CB -0.449 37.603 38.460 -0.681 0.000 0.988 71 Y HN 0.056 nan 8.280 nan 0.000 0.518 72 L N -0.156 120.960 121.223 -0.179 0.000 2.093 72 L HA -0.212 4.129 4.340 0.000 0.000 0.208 72 L C 2.370 179.108 176.870 -0.220 0.000 1.085 72 L CA 1.081 55.811 54.840 -0.185 0.000 0.755 72 L CB -0.549 41.480 42.059 -0.049 0.000 0.904 72 L HN 0.190 nan 8.230 nan 0.000 0.435 73 Q N -0.946 118.749 119.800 -0.174 0.000 2.119 73 Q HA -0.180 4.160 4.340 0.000 0.000 0.201 73 Q C 2.387 178.273 176.000 -0.191 0.000 0.972 73 Q CA 1.497 57.214 55.803 -0.143 0.000 0.847 73 Q CB -1.099 27.582 28.738 -0.096 0.000 0.903 73 Q HN 0.531 nan 8.270 nan 0.000 0.433 74 C N -0.643 118.497 119.300 -0.267 0.000 2.432 74 C HA -0.085 4.375 4.460 0.000 0.000 0.277 74 C C 2.560 177.371 174.990 -0.299 0.000 1.249 74 C CA 0.770 59.592 59.018 -0.327 0.000 1.725 74 C CB -0.907 26.570 27.740 -0.438 0.000 2.028 74 C HN 0.335 nan 8.230 nan 0.000 0.477 75 V N 0.889 120.558 119.914 -0.409 0.000 2.332 75 V HA -0.235 3.885 4.120 0.000 0.000 0.248 75 V C 2.532 178.534 176.094 -0.154 0.000 1.055 75 V CA 2.505 64.620 62.300 -0.309 0.000 1.038 75 V CB -0.803 30.763 31.823 -0.429 0.000 0.651 75 V HN 0.614 nan 8.190 nan 0.000 0.450 76 E N -0.434 119.678 120.200 -0.147 0.000 2.051 76 E HA -0.280 4.070 4.350 0.000 0.000 0.192 76 E C 2.318 178.882 176.600 -0.059 0.000 0.991 76 E CA 1.591 57.940 56.400 -0.085 0.000 0.799 76 E CB -0.133 29.520 29.700 -0.079 0.000 0.748 76 E HN 0.679 nan 8.360 nan 0.000 0.449 77 Q N -0.010 119.746 119.800 -0.073 0.000 2.311 77 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 77 Q C 2.098 178.094 176.000 -0.006 0.000 0.954 77 Q CA 0.370 56.146 55.803 -0.044 0.000 0.885 77 Q CB 0.107 28.806 28.738 -0.065 0.000 0.963 77 Q HN 0.151 nan 8.270 nan 0.000 0.471 78 L N 0.521 121.743 121.223 -0.002 0.000 2.131 78 L HA 0.031 4.371 4.340 0.000 0.000 0.206 78 L C 2.110 179.030 176.870 0.085 0.000 1.087 78 L CA 1.557 56.452 54.840 0.091 0.000 0.767 78 L CB -0.769 41.376 42.059 0.143 0.000 0.917 78 L HN 0.099 nan 8.230 nan 0.000 0.441 79 A N 1.055 123.899 122.820 0.040 0.000 1.881 79 A HA -0.212 4.108 4.320 0.000 0.000 0.219 79 A C 0.186 177.793 177.584 0.039 0.000 1.215 79 A CA 2.414 54.473 52.037 0.036 0.000 0.648 79 A CB -2.458 16.550 19.000 0.013 0.000 0.832 79 A HN 0.572 nan 8.150 nan 0.000 0.455 80 P HA 0.109 nan 4.420 nan 0.000 0.237 80 P C 0.445 177.770 177.300 0.041 0.000 1.178 80 P CA 0.418 63.537 63.100 0.031 0.000 0.766 80 P CB -0.079 31.634 31.700 0.023 0.000 0.876 84 G N 1.658 110.460 108.800 0.004 0.000 2.451 84 G HA2 0.615 4.575 3.960 0.000 0.000 0.292 84 G HA3 0.615 4.575 3.960 0.000 0.000 0.292 84 G C -3.094 171.815 174.900 0.015 0.000 1.427 84 G CA -0.570 44.535 45.100 0.007 0.000 0.792 84 G HN 0.249 nan 8.290 nan 0.000 0.498 85 P HA 0.312 nan 4.420 nan 0.000 0.272 85 P C -0.104 177.215 177.300 0.033 0.000 1.223 85 P CA -0.256 62.862 63.100 0.030 0.000 0.784 85 P CB 0.825 32.542 31.700 0.028 0.000 0.923 86 R N 1.347 121.877 120.500 0.051 0.000 2.679 86 R HA 0.170 4.511 4.340 0.000 0.000 0.268 86 R C 0.435 176.767 176.300 0.052 0.000 1.044 86 R CA 0.227 56.362 56.100 0.059 0.000 1.105 86 R CB 0.330 30.689 30.300 0.099 0.000 0.989 86 R HN 0.450 nan 8.270 nan 0.000 0.447 87 K N 1.879 122.309 120.400 0.050 0.000 2.221 87 K HA 0.284 4.604 4.320 0.000 0.000 0.258 87 K C -0.617 176.026 176.600 0.070 0.000 0.944 87 K CA -0.713 55.606 56.287 0.052 0.000 0.823 87 K CB 2.004 34.535 32.500 0.050 0.000 1.113 87 K HN 0.347 nan 8.250 nan 0.000 0.431 88 K N 1.575 122.007 120.400 0.054 0.000 2.427 88 K HA 0.366 4.686 4.320 0.000 0.000 0.252 88 K C -1.376 175.218 176.600 -0.011 0.000 0.931 88 K CA -0.435 55.882 56.287 0.050 0.000 0.793 88 K CB 1.905 34.442 32.500 0.062 0.000 1.211 88 K HN 0.485 nan 8.250 nan 0.000 0.426 89 T N 2.519 117.037 114.554 -0.059 0.000 2.829 89 T HA 0.388 4.738 4.350 0.000 0.000 0.280 89 T C -0.885 173.569 174.700 -0.410 0.000 0.999 89 T CA -0.629 61.319 62.100 -0.254 0.000 0.983 89 T CB 1.533 70.216 68.868 -0.309 0.000 0.968 89 T HN 0.302 nan 8.240 nan 0.000 0.446 90 V N 3.725 123.349 119.914 -0.482 0.000 2.547 90 V HA 0.691 4.811 4.120 0.000 0.000 0.299 90 V C -0.903 174.802 176.094 -0.649 0.000 1.040 90 V CA -0.673 61.362 62.300 -0.441 0.000 0.913 90 V CB 1.141 32.823 31.823 -0.234 0.000 0.992 90 V HN 0.798 nan 8.190 nan 0.000 0.449 91 F N 3.016 122.865 119.950 -0.167 0.000 2.620 91 F HA 0.676 5.203 4.527 0.001 0.000 0.320 91 F C -0.209 175.497 175.800 -0.157 0.000 1.069 91 F CA -0.820 57.112 58.000 -0.112 0.000 0.953 91 F CB 1.822 40.785 39.000 -0.062 0.000 1.322 91 F HN 0.192 nan 8.300 nan 0.000 0.479 92 I N 1.219 121.867 120.570 0.129 0.000 2.404 92 I HA 0.500 4.670 4.170 0.000 0.000 0.293 92 I C 0.348 176.506 176.117 0.069 0.000 0.992 92 I CA -0.661 60.675 61.300 0.060 0.000 1.149 92 I CB 1.597 39.630 38.000 0.055 0.000 1.315 92 I HN 0.702 nan 8.210 nan 0.000 0.446 93 G N 6.517 115.347 108.800 0.050 0.000 2.403 93 G HA2 0.567 4.527 3.960 0.000 0.000 0.259 93 G HA3 0.567 4.527 3.960 0.000 0.000 0.259 93 G C -0.393 174.528 174.900 0.036 0.000 1.244 93 G CA -0.336 44.787 45.100 0.038 0.000 0.849 93 G HN 0.425 nan 8.290 nan 0.000 0.532 97 G N 0.000 108.810 108.800 0.017 0.000 5.446 97 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 97 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 97 G CA 0.000 45.111 45.100 0.019 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925