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 3fih_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.511 175.510 0.001 0.000 1.280 2 N CA 0.000 53.051 53.050 0.001 0.000 0.885 2 N CB 0.000 38.487 38.487 0.001 0.000 1.341 3 I N -1.239 119.332 120.570 0.001 0.000 4.288 3 I HA 0.375 4.545 4.170 0.000 0.000 0.331 3 I C 0.550 176.668 176.117 0.001 0.000 1.322 3 I CA -0.072 61.228 61.300 0.001 0.000 1.149 3 I CB 0.456 38.456 38.000 0.001 0.000 1.112 3 I HN -0.146 nan 8.210 nan 0.000 0.403 4 K N 1.861 122.262 120.400 0.001 0.000 2.440 4 K HA 0.092 4.412 4.320 0.000 0.000 0.270 4 K C 1.227 177.828 176.600 0.001 0.000 0.980 4 K CA 0.460 56.748 56.287 0.001 0.000 0.953 4 K CB 0.919 33.420 32.500 0.002 0.000 0.925 4 K HN 0.138 nan 8.250 nan 0.000 0.497 5 S N 1.431 117.132 115.700 0.001 0.000 2.374 5 S HA -0.190 4.280 4.470 0.000 0.000 0.227 5 S C 0.584 175.185 174.600 0.002 0.000 1.037 5 S CA 1.602 59.803 58.200 0.001 0.000 1.024 5 S CB 0.007 63.208 63.200 0.001 0.000 0.861 5 S HN 0.705 nan 8.310 nan 0.000 0.456 6 A N 1.014 123.835 122.820 0.002 0.000 3.266 6 A HA 0.427 4.747 4.320 0.000 0.000 0.310 6 A C 0.673 178.258 177.584 0.003 0.000 1.066 6 A CA -0.765 51.274 52.037 0.002 0.000 0.839 6 A CB 0.421 19.422 19.000 0.003 0.000 1.192 6 A HN 0.400 nan 8.150 nan 0.000 0.496 7 K N 0.841 121.243 120.400 0.002 0.000 2.439 7 K HA -0.102 4.218 4.320 0.000 0.000 0.197 7 K C 1.329 177.931 176.600 0.003 0.000 1.041 7 K CA 1.210 57.498 56.287 0.003 0.000 0.970 7 K CB -0.224 32.277 32.500 0.002 0.000 0.773 7 K HN 0.582 nan 8.250 nan 0.000 0.479 8 K N 2.196 122.598 120.400 0.003 0.000 2.281 8 K HA -0.208 4.112 4.320 0.000 0.000 0.203 8 K C 2.016 178.619 176.600 0.005 0.000 1.046 8 K CA 1.425 57.714 56.287 0.003 0.000 0.938 8 K CB -0.428 32.074 32.500 0.003 0.000 0.737 8 K HN 0.335 nan 8.250 nan 0.000 0.458 9 R N 1.167 121.670 120.500 0.005 0.000 2.105 9 R HA -0.112 4.228 4.340 0.000 0.000 0.239 9 R C 2.284 178.589 176.300 0.007 0.000 1.135 9 R CA 1.401 57.505 56.100 0.006 0.000 0.967 9 R CB -0.722 29.581 30.300 0.005 0.000 0.861 9 R HN 0.233 nan 8.270 nan 0.000 0.442 10 A N 1.876 124.699 122.820 0.006 0.000 1.902 10 A HA -0.064 4.257 4.320 0.000 0.000 0.217 10 A C 2.284 179.872 177.584 0.007 0.000 1.181 10 A CA 1.458 53.499 52.037 0.006 0.000 0.623 10 A CB -0.437 18.566 19.000 0.004 0.000 0.818 10 A HN 0.348 nan 8.150 nan 0.000 0.443 11 I N -0.547 120.027 120.570 0.006 0.000 2.546 11 I HA -0.201 3.969 4.170 0.000 0.000 0.255 11 I C 2.288 178.410 176.117 0.009 0.000 1.163 11 I CA 0.783 62.087 61.300 0.007 0.000 1.457 11 I CB -0.258 37.745 38.000 0.005 0.000 1.092 11 I HN 0.260 nan 8.210 nan 0.000 0.434 12 Q N 0.129 119.935 119.800 0.010 0.000 2.230 12 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 12 Q C 2.288 178.300 176.000 0.019 0.000 0.963 12 Q CA 1.053 56.864 55.803 0.013 0.000 0.866 12 Q CB -0.315 28.430 28.738 0.012 0.000 0.931 12 Q HN 0.347 nan 8.270 nan 0.000 0.452 13 S N 0.631 116.341 115.700 0.018 0.000 2.501 13 S HA -0.023 4.447 4.470 0.000 0.000 0.220 13 S C 1.561 176.174 174.600 0.023 0.000 0.997 13 S CA 0.067 58.279 58.200 0.020 0.000 0.919 13 S CB 0.257 63.466 63.200 0.015 0.000 0.778 13 S HN 0.243 nan 8.310 nan 0.000 0.523 14 E N 2.010 122.222 120.200 0.019 0.000 2.072 14 E HA -0.088 4.262 4.350 0.000 0.000 0.191 14 E C 1.620 178.235 176.600 0.026 0.000 0.985 14 E CA 0.908 57.319 56.400 0.019 0.000 0.801 14 E CB 0.085 29.793 29.700 0.013 0.000 0.750 14 E HN 0.263 nan 8.360 nan 0.000 0.452 15 K N 0.155 120.572 120.400 0.028 0.000 2.057 15 K HA -0.024 4.296 4.320 0.000 0.000 0.206 15 K C 1.847 178.493 176.600 0.077 0.000 1.050 15 K CA 1.116 57.425 56.287 0.038 0.000 0.935 15 K CB -0.365 32.151 32.500 0.027 0.000 0.715 15 K HN 0.057 nan 8.250 nan 0.000 0.439 16 A N 1.985 124.848 122.820 0.072 0.000 2.251 16 A HA -0.033 4.287 4.320 0.000 0.000 0.209 16 A C 1.839 179.460 177.584 0.061 0.000 1.187 16 A CA 0.205 52.293 52.037 0.085 0.000 0.823 16 A CB -0.305 18.727 19.000 0.054 0.000 0.846 16 A HN 0.387 nan 8.150 nan 0.000 0.486 17 R N -0.093 120.439 120.500 0.053 0.000 2.365 17 R HA 0.166 4.506 4.340 0.000 0.000 0.223 17 R C 1.155 177.481 176.300 0.044 0.000 0.899 17 R CA 0.795 56.918 56.100 0.037 0.000 1.059 17 R CB -0.142 30.172 30.300 0.024 0.000 1.086 17 R HN 0.384 nan 8.270 nan 0.000 0.522 18 K N -0.913 119.527 120.400 0.066 0.000 2.402 18 K HA 0.064 4.384 4.320 0.000 0.000 0.204 18 K C 0.715 177.381 176.600 0.110 0.000 1.056 18 K CA -0.204 56.123 56.287 0.066 0.000 1.069 18 K CB 0.116 32.642 32.500 0.044 0.000 0.888 18 K HN 0.038 nan 8.250 nan 0.000 0.546 19 H N 2.350 121.422 119.070 0.003 0.000 2.344 19 H HA 0.162 4.718 4.556 0.000 0.000 0.307 19 H C 1.133 176.462 175.328 0.001 0.000 1.057 19 H CA 1.603 57.652 56.048 0.001 0.000 1.373 19 H CB -0.182 29.580 29.762 -0.001 0.000 1.421 19 H HN 0.327 nan 8.280 nan 0.000 0.532 20 N N 0.271 118.954 118.700 -0.029 0.000 2.061 20 N HA -0.207 4.533 4.740 0.000 0.000 0.193 20 N C 2.030 177.531 175.510 -0.015 0.000 1.030 20 N CA 1.046 54.057 53.050 -0.064 0.000 0.856 20 N CB -0.094 38.377 38.487 -0.026 0.000 1.023 20 N HN 0.380 nan 8.380 nan 0.000 0.424 21 A N 1.229 124.059 122.820 0.017 0.000 1.859 21 A HA -0.249 4.071 4.320 0.000 0.000 0.218 21 A C 2.406 180.007 177.584 0.028 0.000 1.209 21 A CA 2.252 54.303 52.037 0.024 0.000 0.639 21 A CB -1.086 17.933 19.000 0.031 0.000 0.835 21 A HN 0.279 nan 8.150 nan 0.000 0.450 22 S N -0.985 114.741 115.700 0.044 0.000 2.374 22 S HA -0.214 4.256 4.470 0.000 0.000 0.227 22 S C 2.071 176.689 174.600 0.030 0.000 1.037 22 S CA 1.577 59.804 58.200 0.047 0.000 1.024 22 S CB -0.379 62.865 63.200 0.073 0.000 0.861 22 S HN 0.608 nan 8.310 nan 0.000 0.456 23 R N 0.983 121.491 120.500 0.012 0.000 2.092 23 R HA 0.022 4.362 4.340 0.000 0.000 0.231 23 R C 2.403 178.688 176.300 -0.025 0.000 1.119 23 R CA 1.098 57.183 56.100 -0.023 0.000 0.970 23 R CB -0.043 30.215 30.300 -0.070 0.000 0.864 23 R HN 0.308 nan 8.270 nan 0.000 0.440 24 R N -0.434 120.059 120.500 -0.012 0.000 2.115 24 R HA -0.032 4.308 4.340 0.000 0.000 0.226 24 R C 2.207 178.518 176.300 0.018 0.000 1.100 24 R CA 1.567 57.666 56.100 -0.001 0.000 0.980 24 R CB 0.050 30.351 30.300 0.001 0.000 0.875 24 R HN 0.291 nan 8.270 nan 0.000 0.445 25 S N -0.112 115.605 115.700 0.027 0.000 2.503 25 S HA 0.025 4.495 4.470 0.000 0.000 0.217 25 S C 1.857 176.494 174.600 0.062 0.000 0.999 25 S CA 0.008 58.234 58.200 0.043 0.000 0.914 25 S CB 0.223 63.448 63.200 0.041 0.000 0.782 25 S HN 0.111 nan 8.310 nan 0.000 0.520 26 M N 1.365 120.995 119.600 0.049 0.000 2.254 26 M HA 0.181 4.661 4.480 0.000 0.000 0.265 26 M C 1.937 178.282 176.300 0.075 0.000 1.066 26 M CA 1.442 56.783 55.300 0.068 0.000 1.123 26 M CB -0.690 31.915 32.600 0.008 0.000 1.388 26 M HN 0.512 nan 8.290 nan 0.000 0.425 27 M N -0.485 119.125 119.600 0.017 0.000 2.288 27 M HA -0.140 4.340 4.480 0.000 0.000 0.266 27 M C 1.804 178.157 176.300 0.089 0.000 1.072 27 M CA 1.344 56.650 55.300 0.009 0.000 1.132 27 M CB -0.166 32.430 32.600 -0.007 0.000 1.386 27 M HN 0.185 nan 8.290 nan 0.000 0.432 28 R N -0.516 120.034 120.500 0.085 0.000 2.236 28 R HA -0.043 4.297 4.340 0.000 0.000 0.208 28 R C 1.980 178.334 176.300 0.090 0.000 1.036 28 R CA 1.648 57.799 56.100 0.084 0.000 1.001 28 R CB -0.159 30.184 30.300 0.072 0.000 0.896 28 R HN 0.552 nan 8.270 nan 0.000 0.464 29 T N -2.126 112.509 114.554 0.135 0.000 2.937 29 T HA -0.007 4.343 4.350 0.000 0.000 0.260 29 T C 1.566 176.306 174.700 0.068 0.000 1.051 29 T CA 0.540 62.702 62.100 0.104 0.000 1.141 29 T CB -0.259 68.680 68.868 0.117 0.000 0.879 29 T HN -0.020 nan 8.240 nan 0.000 0.459 30 F N 1.669 121.593 119.950 -0.042 0.000 2.171 30 F HA 0.220 4.747 4.527 -0.000 0.000 0.300 30 F C 2.123 177.852 175.800 -0.118 0.000 1.090 30 F CA 0.279 58.243 58.000 -0.059 0.000 1.293 30 F CB -0.539 38.432 39.000 -0.047 0.000 1.013 30 F HN 0.122 nan 8.300 nan 0.000 0.486 31 I N -0.471 120.106 120.570 0.012 0.000 2.394 31 I HA -0.277 3.893 4.170 0.000 0.000 0.251 31 I C 2.408 178.200 176.117 -0.543 0.000 1.136 31 I CA 1.230 62.362 61.300 -0.280 0.000 1.425 31 I CB -0.455 37.428 38.000 -0.196 0.000 1.079 31 I HN 0.028 nan 8.210 nan 0.000 0.425 32 K N 1.496 121.770 120.400 -0.210 0.000 2.148 32 K HA -0.153 4.167 4.320 0.000 0.000 0.204 32 K C 1.992 178.539 176.600 -0.088 0.000 1.050 32 K CA 1.197 57.433 56.287 -0.085 0.000 0.942 32 K CB 0.104 32.620 32.500 0.027 0.000 0.724 32 K HN 0.208 nan 8.250 nan 0.000 0.446 33 K N 0.032 120.346 120.400 -0.144 0.000 2.280 33 K HA -0.087 4.233 4.320 0.000 0.000 0.202 33 K C 1.802 178.339 176.600 -0.106 0.000 1.047 33 K CA 0.944 57.142 56.287 -0.149 0.000 0.942 33 K CB 0.157 32.487 32.500 -0.284 0.000 0.739 33 K HN -0.014 nan 8.250 nan 0.000 0.457 34 V N 0.168 120.002 119.914 -0.133 0.000 2.346 34 V HA -0.194 3.926 4.120 0.000 0.000 0.244 34 V C 1.767 177.900 176.094 0.066 0.000 1.037 34 V CA 1.338 63.608 62.300 -0.050 0.000 1.029 34 V CB -0.527 31.238 31.823 -0.096 0.000 0.663 34 V HN 0.191 nan 8.190 nan 0.000 0.454 35 Y N 1.059 121.368 120.300 0.015 0.000 2.315 35 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 35 Y C 2.503 178.401 175.900 -0.003 0.000 1.154 35 Y CA 0.400 58.504 58.100 0.006 0.000 1.229 35 Y CB -1.548 36.919 38.460 0.012 0.000 0.980 35 Y HN 0.212 nan 8.280 nan 0.000 0.540 36 A N 0.647 123.560 122.820 0.154 0.000 1.859 36 A HA -0.230 4.090 4.320 0.000 0.000 0.218 36 A C 2.574 180.190 177.584 0.053 0.000 1.209 36 A CA 2.637 54.717 52.037 0.072 0.000 0.639 36 A CB -1.362 17.653 19.000 0.025 0.000 0.835 36 A HN 0.380 nan 8.150 nan 0.000 0.450 37 A N -0.909 121.937 122.820 0.043 0.000 2.131 37 A HA -0.043 4.277 4.320 0.000 0.000 0.220 37 A C 1.863 179.469 177.584 0.036 0.000 1.158 37 A CA 1.573 53.628 52.037 0.031 0.000 0.665 37 A CB -0.525 18.488 19.000 0.023 0.000 0.795 37 A HN 0.466 nan 8.150 nan 0.000 0.460 38 I N -0.325 120.283 120.570 0.063 0.000 2.617 38 I HA -0.100 4.070 4.170 0.000 0.000 0.256 38 I C 1.779 177.908 176.117 0.021 0.000 1.167 38 I CA 1.080 62.408 61.300 0.046 0.000 1.469 38 I CB -1.221 36.825 38.000 0.076 0.000 1.098 38 I HN 0.446 nan 8.210 nan 0.000 0.436 39 E N 0.573 120.788 120.200 0.025 0.000 2.489 39 E HA 0.123 4.473 4.350 0.000 0.000 0.193 39 E C 1.814 178.419 176.600 0.008 0.000 1.057 39 E CA 0.367 56.772 56.400 0.009 0.000 0.866 39 E CB 0.284 29.992 29.700 0.012 0.000 0.916 39 E HN 0.367 nan 8.360 nan 0.000 0.500 40 A N 0.126 122.953 122.820 0.012 0.000 2.220 40 A HA 0.345 4.665 4.320 0.000 0.000 0.211 40 A C 1.679 179.265 177.584 0.003 0.000 1.176 40 A CA 0.612 52.653 52.037 0.006 0.000 0.834 40 A CB 0.097 19.102 19.000 0.007 0.000 0.868 40 A HN 0.265 nan 8.150 nan 0.000 0.488 41 G N -0.118 108.684 108.800 0.003 0.000 2.136 41 G HA2 -0.183 3.777 3.960 0.000 0.000 0.242 41 G HA3 -0.183 3.777 3.960 0.000 0.000 0.242 41 G C -0.538 174.361 174.900 -0.001 0.000 0.989 41 G CA 0.237 45.336 45.100 -0.001 0.000 0.682 41 G HN 0.447 nan 8.290 nan 0.000 0.522 42 D N -0.189 120.213 120.400 0.002 0.000 2.193 42 D HA 0.619 5.259 4.640 0.000 0.000 0.249 42 D C 0.909 177.210 176.300 0.001 0.000 1.034 42 D CA -0.378 53.623 54.000 0.003 0.000 0.902 42 D CB 1.055 41.859 40.800 0.006 0.000 1.182 42 D HN -0.005 nan 8.370 nan 0.000 0.436 43 K N 0.434 120.835 120.400 0.001 0.000 2.676 43 K HA 0.447 4.767 4.320 0.000 0.000 0.205 43 K C -0.261 176.346 176.600 0.011 0.000 1.084 43 K CA -0.263 56.024 56.287 0.000 0.000 1.057 43 K CB 1.403 33.900 32.500 -0.005 0.000 0.791 43 K HN 0.338 nan 8.250 nan 0.000 0.484 44 A N -0.295 122.533 122.820 0.014 0.000 2.596 44 A HA 0.609 4.929 4.320 0.000 0.000 0.276 44 A C 0.757 178.350 177.584 0.015 0.000 0.962 44 A CA 0.501 52.548 52.037 0.016 0.000 1.010 44 A CB 0.525 19.531 19.000 0.010 0.000 1.220 44 A HN 0.098 nan 8.150 nan 0.000 0.549 45 A N -1.787 121.043 122.820 0.016 0.000 2.692 45 A HA 0.613 4.933 4.320 0.000 0.000 0.175 45 A C 1.555 179.147 177.584 0.015 0.000 1.537 45 A CA 1.241 53.283 52.037 0.009 0.000 1.134 45 A CB -0.656 18.343 19.000 -0.002 0.000 1.419 45 A HN 1.200 nan 8.150 nan 0.000 0.514 46 A N -0.565 122.272 122.820 0.027 0.000 2.081 46 A HA 0.173 4.493 4.320 0.000 0.000 0.214 46 A C 1.463 179.096 177.584 0.083 0.000 1.158 46 A CA 1.059 53.120 52.037 0.041 0.000 0.724 46 A CB -0.029 18.986 19.000 0.024 0.000 0.826 46 A HN 0.256 nan 8.150 nan 0.000 0.463 47 Q N -0.506 119.344 119.800 0.084 0.000 2.172 47 Q HA 0.194 4.534 4.340 0.000 0.000 0.217 47 Q C -0.047 176.017 176.000 0.106 0.000 0.832 47 Q CA 0.143 56.028 55.803 0.136 0.000 1.010 47 Q CB 0.651 29.446 28.738 0.096 0.000 1.133 47 Q HN 0.335 nan 8.270 nan 0.000 0.489 48 K N -0.119 120.323 120.400 0.069 0.000 2.498 48 K HA 0.421 4.741 4.320 0.000 0.000 0.207 48 K C 0.475 177.105 176.600 0.050 0.000 1.033 48 K CA -0.081 56.236 56.287 0.050 0.000 1.138 48 K CB 1.294 33.803 32.500 0.015 0.000 0.860 48 K HN 0.059 nan 8.250 nan 0.000 0.490 49 A N -0.888 121.989 122.820 0.095 0.000 2.736 49 A HA 0.189 4.509 4.320 0.000 0.000 0.222 49 A C 0.794 178.489 177.584 0.186 0.000 1.267 49 A CA -0.350 51.744 52.037 0.096 0.000 1.026 49 A CB -0.149 18.838 19.000 -0.022 0.000 1.281 49 A HN 0.204 nan 8.150 nan 0.000 0.577 50 F N 0.628 120.602 119.950 0.041 0.000 2.553 50 F HA 0.222 4.749 4.527 -0.000 0.000 0.282 50 F C 1.145 176.966 175.800 0.035 0.000 1.089 50 F CA 1.156 59.174 58.000 0.031 0.000 1.411 50 F CB 0.512 39.520 39.000 0.013 0.000 1.125 50 F HN 0.194 nan 8.300 nan 0.000 0.610 51 N N -0.076 118.558 118.700 -0.110 0.000 2.336 51 N HA 0.006 4.746 4.740 0.000 0.000 0.189 51 N C 0.576 176.012 175.510 -0.122 0.000 1.113 51 N CA 0.268 53.190 53.050 -0.214 0.000 0.858 51 N CB 0.233 38.697 38.487 -0.038 0.000 0.970 51 N HN 0.169 nan 8.380 nan 0.000 0.471 52 E N -0.165 120.016 120.200 -0.032 0.000 2.473 52 E HA 0.142 4.492 4.350 0.000 0.000 0.204 52 E C 1.326 177.936 176.600 0.016 0.000 0.994 52 E CA 0.267 56.698 56.400 0.051 0.000 0.945 52 E CB 0.266 30.075 29.700 0.181 0.000 0.990 52 E HN 0.481 nan 8.360 nan 0.000 0.493 53 M N -1.655 117.926 119.600 -0.031 0.000 2.306 53 M HA 0.305 4.785 4.480 0.000 0.000 0.292 53 M C 1.697 177.883 176.300 -0.190 0.000 1.018 53 M CA 0.201 55.427 55.300 -0.124 0.000 1.007 53 M CB 0.550 33.159 32.600 0.015 0.000 1.510 53 M HN -0.109 nan 8.290 nan 0.000 0.537 54 Q N 2.085 121.724 119.800 -0.269 0.000 2.050 54 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 54 Q C -0.814 175.076 176.000 -0.184 0.000 0.980 54 Q CA 1.953 57.573 55.803 -0.305 0.000 0.840 54 Q CB -0.741 27.726 28.738 -0.452 0.000 0.898 54 Q HN 0.371 nan 8.270 nan 0.000 0.424 55 P HA -0.097 nan 4.420 nan 0.000 0.217 55 P C 1.085 178.314 177.300 -0.117 0.000 1.151 55 P CA 1.051 64.085 63.100 -0.111 0.000 0.828 55 P CB -0.127 31.517 31.700 -0.094 0.000 0.788 56 I N -0.579 119.899 120.570 -0.153 0.000 2.065 56 I HA -0.295 3.875 4.170 0.000 0.000 0.236 56 I C 2.244 178.287 176.117 -0.123 0.000 1.028 56 I CA 1.736 62.931 61.300 -0.174 0.000 1.299 56 I CB -1.434 36.396 38.000 -0.283 0.000 1.015 56 I HN -0.191 nan 8.210 nan 0.000 0.396 57 V N 0.774 120.623 119.914 -0.108 0.000 2.380 57 V HA -0.335 3.785 4.120 0.000 0.000 0.251 57 V C 2.252 178.323 176.094 -0.038 0.000 1.063 57 V CA 2.338 64.608 62.300 -0.050 0.000 1.055 57 V CB -0.737 31.066 31.823 -0.033 0.000 0.657 57 V HN 0.499 nan 8.190 nan 0.000 0.455 58 D N -0.092 120.271 120.400 -0.062 0.000 2.097 58 D HA -0.170 4.470 4.640 0.000 0.000 0.197 58 D C 2.374 178.642 176.300 -0.053 0.000 0.984 58 D CA 1.306 55.275 54.000 -0.052 0.000 0.826 58 D CB -0.165 40.599 40.800 -0.061 0.000 0.973 58 D HN 0.291 nan 8.370 nan 0.000 0.460 59 R N -0.040 120.421 120.500 -0.065 0.000 2.236 59 R HA 0.013 4.353 4.340 0.000 0.000 0.208 59 R C 2.031 178.290 176.300 -0.069 0.000 1.036 59 R CA 0.669 56.730 56.100 -0.064 0.000 1.001 59 R CB 0.063 30.322 30.300 -0.069 0.000 0.896 59 R HN 0.204 nan 8.270 nan 0.000 0.464 60 Q N -1.075 118.682 119.800 -0.072 0.000 2.408 60 Q HA 0.102 4.442 4.340 0.000 0.000 0.205 60 Q C 1.299 177.250 176.000 -0.081 0.000 0.919 60 Q CA 0.536 56.292 55.803 -0.079 0.000 0.932 60 Q CB 0.455 29.150 28.738 -0.072 0.000 1.058 60 Q HN 0.376 nan 8.270 nan 0.000 0.517 61 A N -0.041 122.740 122.820 -0.064 0.000 2.072 61 A HA 0.197 4.517 4.320 0.000 0.000 0.216 61 A C 1.894 179.429 177.584 -0.080 0.000 1.156 61 A CA 0.961 52.959 52.037 -0.065 0.000 0.701 61 A CB -0.127 18.855 19.000 -0.030 0.000 0.816 61 A HN 0.383 nan 8.150 nan 0.000 0.458 62 A N -0.867 121.910 122.820 -0.073 0.000 2.275 62 A HA 0.179 4.499 4.320 0.000 0.000 0.212 62 A C 1.569 179.105 177.584 -0.080 0.000 1.201 62 A CA 0.350 52.346 52.037 -0.069 0.000 0.843 62 A CB -0.015 18.953 19.000 -0.054 0.000 0.873 62 A HN 0.230 nan 8.150 nan 0.000 0.492 63 K N -0.967 119.373 120.400 -0.100 0.000 2.374 63 K HA 0.189 4.509 4.320 0.000 0.000 0.196 63 K C 1.035 177.536 176.600 -0.165 0.000 1.023 63 K CA 0.681 56.899 56.287 -0.116 0.000 1.103 63 K CB 0.329 32.757 32.500 -0.121 0.000 0.848 63 K HN 0.678 nan 8.250 nan 0.000 0.528 64 G N 1.892 110.572 108.800 -0.199 0.000 2.143 64 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 64 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 64 G C 0.451 175.000 174.900 -0.585 0.000 0.991 64 G CA 0.257 45.157 45.100 -0.335 0.000 0.689 64 G HN 0.297 nan 8.290 nan 0.000 0.522 65 L N 0.325 121.366 121.223 -0.303 0.000 2.607 65 L HA 0.454 4.794 4.340 0.000 0.000 0.228 65 L C 2.005 178.886 176.870 0.019 0.000 1.123 65 L CA 0.465 55.218 54.840 -0.144 0.000 0.890 65 L CB -0.095 41.913 42.059 -0.084 0.000 1.103 65 L HN 0.274 nan 8.230 nan 0.000 0.468 66 I N -1.124 119.421 120.570 -0.042 0.000 2.810 66 I HA 0.115 4.285 4.170 0.000 0.000 0.262 66 I C 0.124 176.312 176.117 0.117 0.000 1.131 66 I CA 0.311 61.617 61.300 0.010 0.000 1.453 66 I CB -0.774 37.213 38.000 -0.021 0.000 1.161 66 I HN 0.214 nan 8.210 nan 0.000 0.444 67 H N 1.357 120.398 119.070 -0.048 0.000 4.804 67 H HA -0.114 4.442 4.556 0.000 0.000 0.302 67 H C 0.636 175.948 175.328 -0.026 0.000 0.637 67 H CA 0.277 56.303 56.048 -0.037 0.000 0.781 67 H CB -0.138 29.600 29.762 -0.040 0.000 1.072 67 H HN 0.121 nan 8.280 nan 0.000 0.325 68 K N 0.594 121.039 120.400 0.077 0.000 1.721 68 K HA -0.366 3.954 4.320 0.000 0.000 0.121 68 K C 0.953 177.575 176.600 0.036 0.000 1.152 68 K CA 1.866 58.184 56.287 0.052 0.000 0.360 68 K CB -0.945 31.592 32.500 0.061 0.000 0.626 68 K HN 0.762 nan 8.250 nan 0.000 0.878 69 N N 0.852 119.574 118.700 0.036 0.000 2.236 69 N HA 0.016 4.756 4.740 0.000 0.000 0.196 69 N C 1.440 176.976 175.510 0.042 0.000 1.114 69 N CA 0.103 53.173 53.050 0.033 0.000 0.859 69 N CB 0.235 38.739 38.487 0.027 0.000 0.982 69 N HN 0.297 nan 8.380 nan 0.000 0.493 70 K N 0.499 120.926 120.400 0.044 0.000 2.211 70 K HA 0.021 4.341 4.320 0.000 0.000 0.203 70 K C 1.323 177.965 176.600 0.071 0.000 1.050 70 K CA 0.999 57.315 56.287 0.049 0.000 0.945 70 K CB 0.062 32.566 32.500 0.007 0.000 0.732 70 K HN 0.123 nan 8.250 nan 0.000 0.451 71 A N -0.296 122.555 122.820 0.052 0.000 2.345 71 A HA 0.325 4.645 4.320 0.000 0.000 0.225 71 A C 1.224 178.836 177.584 0.046 0.000 1.243 71 A CA 0.481 52.547 52.037 0.048 0.000 0.875 71 A CB 0.199 19.206 19.000 0.011 0.000 0.929 71 A HN 0.307 nan 8.150 nan 0.000 0.502 72 A N -1.051 121.799 122.820 0.050 0.000 2.571 72 A HA 0.467 4.787 4.320 0.000 0.000 0.274 72 A C 1.414 179.030 177.584 0.053 0.000 1.196 72 A CA 0.238 52.299 52.037 0.041 0.000 0.957 72 A CB 0.012 19.029 19.000 0.030 0.000 1.150 72 A HN 0.361 nan 8.150 nan 0.000 0.539 73 R N -2.220 118.329 120.500 0.081 0.000 2.650 73 R HA 0.119 4.459 4.340 0.000 0.000 0.212 73 R C 0.782 177.157 176.300 0.125 0.000 0.904 73 R CA 0.267 56.421 56.100 0.091 0.000 1.021 73 R CB 0.265 30.622 30.300 0.095 0.000 1.519 73 R HN 0.467 nan 8.270 nan 0.000 0.639 74 H N 0.440 119.531 119.070 0.034 0.000 2.517 74 H HA 0.263 4.819 4.556 0.000 0.000 0.282 74 H C 0.990 176.343 175.328 0.042 0.000 1.023 74 H CA 0.596 56.668 56.048 0.040 0.000 1.169 74 H CB 0.529 30.311 29.762 0.034 0.000 1.454 74 H HN -0.033 nan 8.280 nan 0.000 0.556 75 K N -0.910 119.524 120.400 0.056 0.000 2.358 75 K HA 0.284 4.604 4.320 0.000 0.000 0.200 75 K C 1.117 177.744 176.600 0.044 0.000 1.030 75 K CA 0.520 56.822 56.287 0.025 0.000 1.097 75 K CB 0.563 33.078 32.500 0.026 0.000 0.862 75 K HN 0.233 nan 8.250 nan 0.000 0.534 76 A N 0.085 122.924 122.820 0.031 0.000 2.259 76 A HA 0.117 4.437 4.320 0.000 0.000 0.213 76 A C 1.156 178.748 177.584 0.013 0.000 1.209 76 A CA -0.058 52.002 52.037 0.039 0.000 0.910 76 A CB 0.090 19.113 19.000 0.038 0.000 0.946 76 A HN 0.145 nan 8.150 nan 0.000 0.497 77 N N 0.247 118.926 118.700 -0.036 0.000 2.354 77 N HA 0.041 4.781 4.740 0.000 0.000 0.179 77 N C 1.261 176.733 175.510 -0.063 0.000 1.021 77 N CA 1.064 54.080 53.050 -0.057 0.000 0.887 77 N CB -0.070 38.356 38.487 -0.101 0.000 0.974 77 N HN 0.501 nan 8.380 nan 0.000 0.437 78 L N -0.674 120.506 121.223 -0.073 0.000 2.609 78 L HA 0.190 4.530 4.340 0.000 0.000 0.230 78 L C 1.749 178.706 176.870 0.145 0.000 1.087 78 L CA 0.232 55.085 54.840 0.022 0.000 0.874 78 L CB -0.163 41.890 42.059 -0.010 0.000 1.114 78 L HN -0.084 nan 8.230 nan 0.000 0.488 79 T N 0.818 115.471 114.554 0.166 0.000 2.759 79 T HA -0.218 4.132 4.350 0.000 0.000 0.269 79 T C 2.127 176.763 174.700 -0.107 0.000 1.042 79 T CA 1.644 63.760 62.100 0.028 0.000 1.140 79 T CB -0.138 68.799 68.868 0.115 0.000 0.864 79 T HN 0.439 nan 8.240 nan 0.000 0.455 80 A N 1.716 124.516 122.820 -0.032 0.000 1.908 80 A HA -0.184 4.136 4.320 0.000 0.000 0.218 80 A C 2.369 179.927 177.584 -0.043 0.000 1.181 80 A CA 1.331 53.350 52.037 -0.031 0.000 0.627 80 A CB -0.547 18.452 19.000 -0.002 0.000 0.818 80 A HN 0.381 nan 8.150 nan 0.000 0.445 81 Q N 0.314 120.100 119.800 -0.023 0.000 2.029 81 Q HA -0.251 4.089 4.340 0.000 0.000 0.209 81 Q C 2.211 178.186 176.000 -0.043 0.000 0.999 81 Q CA 2.116 57.923 55.803 0.008 0.000 0.857 81 Q CB -1.014 27.792 28.738 0.114 0.000 0.926 81 Q HN 0.968 nan 8.270 nan 0.000 0.415 82 I N -1.764 118.727 120.570 -0.133 0.000 2.546 82 I HA -0.112 4.058 4.170 0.000 0.000 0.255 82 I C 1.404 177.443 176.117 -0.130 0.000 1.163 82 I CA 1.185 62.385 61.300 -0.166 0.000 1.457 82 I CB -0.325 37.481 38.000 -0.322 0.000 1.092 82 I HN -0.051 nan 8.210 nan 0.000 0.434 83 N N 2.260 120.886 118.700 -0.124 0.000 2.331 83 N HA -0.089 4.652 4.740 0.000 0.000 0.180 83 N C 1.656 177.132 175.510 -0.057 0.000 1.019 83 N CA 1.096 54.093 53.050 -0.088 0.000 0.881 83 N CB -0.183 38.258 38.487 -0.075 0.000 0.972 83 N HN 0.540 nan 8.380 nan 0.000 0.435 84 K N 0.624 120.995 120.400 -0.048 0.000 2.097 84 K HA -0.090 4.231 4.320 0.000 0.000 0.206 84 K C 1.889 178.470 176.600 -0.032 0.000 1.049 84 K CA 0.772 57.038 56.287 -0.035 0.000 0.933 84 K CB -0.103 32.378 32.500 -0.031 0.000 0.717 84 K HN 0.038 nan 8.250 nan 0.000 0.442 85 L N 0.545 121.746 121.223 -0.036 0.000 2.179 85 L HA 0.115 4.455 4.340 0.000 0.000 0.208 85 L C 0.905 177.757 176.870 -0.031 0.000 1.096 85 L CA 0.689 55.511 54.840 -0.030 0.000 0.779 85 L CB -0.327 41.715 42.059 -0.028 0.000 0.922 85 L HN 0.046 nan 8.230 nan 0.000 0.443 86 A N 0.000 122.795 122.820 -0.042 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 86 A CB 0.000 18.970 19.000 -0.049 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486