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 2qkk_1_W DATA FIRST_RESID 135 DATA SEQUENCE HMGDFVVVYT DGCCSSXXXR RPRAGIGVYW GPGHPLNVGI RLPGRQTNQR DATA SEQUENCE AEIHAACKAI EQAKTQNINK LVLYTNSMFT INGITNWVQG WKKNGWKTSA DATA SEQUENCE GKEVINKEDF VALERLTQGM DIQWMHVPGH SGFIGNEEAD RLAREGAKQS DATA SEQUENCE E 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 135 H HA 0.000 nan 4.556 nan 0.000 0.296 135 H C 0.000 175.349 175.328 0.036 0.000 0.993 135 H CA 0.000 56.070 56.048 0.036 0.000 1.023 135 H CB 0.000 29.778 29.762 0.027 0.000 1.292 136 M N 1.122 120.812 119.600 0.151 0.000 3.900 136 M HA -0.107 4.373 4.480 -0.000 0.000 0.160 136 M C 0.046 176.387 176.300 0.067 0.000 1.503 136 M CA 0.581 55.930 55.300 0.081 0.000 1.051 136 M CB -1.539 31.104 32.600 0.072 0.000 1.334 136 M HN 0.901 nan 8.290 nan 0.000 0.338 137 G N 1.678 110.505 108.800 0.045 0.000 2.606 137 G HA2 0.444 4.404 3.960 -0.000 0.000 0.252 137 G HA3 0.444 4.404 3.960 -0.000 0.000 0.252 137 G C -0.357 174.518 174.900 -0.043 0.000 1.206 137 G CA 0.133 45.266 45.100 0.055 0.000 0.861 137 G HN 0.689 nan 8.290 nan 0.000 0.561 138 D N -0.673 119.746 120.400 0.032 0.000 2.365 138 D HA 0.515 5.155 4.640 -0.000 0.000 0.235 138 D C -0.946 175.447 176.300 0.154 0.000 1.368 138 D CA -0.533 53.463 54.000 -0.007 0.000 1.001 138 D CB 0.210 41.044 40.800 0.056 0.000 1.364 138 D HN 0.565 nan 8.370 nan 0.000 0.577 139 F N 1.182 121.140 119.950 0.013 0.000 2.690 139 F HA 0.337 4.864 4.527 -0.000 0.000 0.314 139 F C -2.220 173.594 175.800 0.022 0.000 1.057 139 F CA -1.307 56.700 58.000 0.011 0.000 0.998 139 F CB -0.245 38.752 39.000 -0.005 0.000 1.249 139 F HN 0.102 nan 8.300 nan 0.000 0.486 140 V N 3.392 123.406 119.914 0.167 0.000 2.837 140 V HA 0.868 4.987 4.120 -0.000 0.000 0.310 140 V C -0.633 175.604 176.094 0.238 0.000 1.059 140 V CA -0.564 61.817 62.300 0.135 0.000 1.004 140 V CB 1.946 33.875 31.823 0.176 0.000 1.045 140 V HN 0.839 nan 8.190 nan 0.000 0.465 141 V N 5.075 125.087 119.914 0.163 0.000 2.975 141 V HA 0.728 4.847 4.120 -0.000 0.000 0.318 141 V C -0.238 175.769 176.094 -0.145 0.000 1.077 141 V CA -0.455 61.874 62.300 0.048 0.000 1.000 141 V CB 1.765 33.608 31.823 0.032 0.000 1.066 141 V HN 0.723 nan 8.190 nan 0.000 0.452 142 V N 2.182 121.858 119.914 -0.397 0.000 2.969 142 V HA 0.550 4.670 4.120 -0.000 0.000 0.304 142 V C -2.127 173.618 176.094 -0.582 0.000 1.192 142 V CA -0.480 61.419 62.300 -0.669 0.000 0.962 142 V CB 2.343 33.403 31.823 -1.272 0.000 1.045 142 V HN 0.739 nan 8.190 nan 0.000 0.428 143 Y N 3.569 123.727 120.300 -0.237 0.000 2.328 143 Y HA 0.671 5.221 4.550 -0.000 0.000 0.337 143 Y C 0.673 176.512 175.900 -0.102 0.000 0.966 143 Y CA -0.294 57.750 58.100 -0.092 0.000 1.136 143 Y CB 2.103 40.524 38.460 -0.065 0.000 1.170 143 Y HN 0.716 nan 8.280 nan 0.000 0.470 144 T N -0.268 114.318 114.554 0.052 0.000 2.856 144 T HA 0.565 4.915 4.350 -0.000 0.000 0.283 144 T C -1.149 173.610 174.700 0.098 0.000 1.008 144 T CA -0.766 61.362 62.100 0.047 0.000 0.997 144 T CB 1.951 70.828 68.868 0.015 0.000 0.992 144 T HN 0.505 nan 8.240 nan 0.000 0.454 145 D N 1.648 122.102 120.400 0.090 0.000 2.319 145 D HA 0.341 4.981 4.640 -0.000 0.000 0.237 145 D C 0.277 176.624 176.300 0.079 0.000 1.353 145 D CA -0.278 53.775 54.000 0.088 0.000 0.992 145 D CB 1.161 42.002 40.800 0.068 0.000 1.368 145 D HN 0.954 nan 8.370 nan 0.000 0.564 146 G N 1.039 109.891 108.800 0.087 0.000 2.503 146 G HA2 0.528 4.488 3.960 -0.000 0.000 0.257 146 G HA3 0.528 4.488 3.960 -0.000 0.000 0.257 146 G C 0.423 175.360 174.900 0.061 0.000 1.214 146 G CA -0.120 45.025 45.100 0.075 0.000 0.839 146 G HN 0.637 nan 8.290 nan 0.000 0.559 147 C N -1.480 117.848 119.300 0.048 0.000 3.323 147 C HA 0.873 5.333 4.460 -0.000 0.000 0.324 147 C C -0.640 174.367 174.990 0.028 0.000 1.428 147 C CA -1.340 57.700 59.018 0.038 0.000 1.368 147 C CB 1.338 29.097 27.740 0.032 0.000 1.731 147 C HN 1.113 nan 8.230 nan 0.000 0.455 148 C N 1.693 121.007 119.300 0.023 0.000 3.094 148 C HA 0.654 5.114 4.460 -0.000 0.000 0.414 148 C C -0.107 174.891 174.990 0.014 0.000 0.993 148 C CA 0.174 59.202 59.018 0.016 0.000 1.217 148 C CB 0.918 28.665 27.740 0.012 0.000 1.603 148 C HN 1.165 nan 8.230 nan 0.000 0.564 149 S N 3.460 119.168 115.700 0.013 0.000 2.576 149 S HA 0.790 5.260 4.470 -0.000 0.000 0.276 149 S C 0.370 174.975 174.600 0.009 0.000 1.339 149 S CA 0.630 58.837 58.200 0.011 0.000 1.039 149 S CB 1.114 64.320 63.200 0.011 0.000 0.902 149 S HN 1.448 nan 8.310 nan 0.000 0.516 155 R N 0.880 121.382 120.500 0.003 0.000 4.339 155 R HA 0.063 4.403 4.340 -0.000 0.000 0.105 155 R C -1.710 174.593 176.300 0.005 0.000 0.301 155 R CA 1.065 57.168 56.100 0.004 0.000 0.787 155 R CB -1.937 28.366 30.300 0.005 0.000 1.118 155 R HN 0.761 nan 8.270 nan 0.000 0.220 156 P HA 0.186 nan 4.420 nan 0.000 0.268 156 P C -0.245 177.059 177.300 0.007 0.000 1.205 156 P CA -0.340 62.763 63.100 0.005 0.000 0.771 156 P CB 0.698 32.400 31.700 0.003 0.000 0.858 157 R N 1.829 122.334 120.500 0.009 0.000 2.229 157 R HA 0.662 5.002 4.340 -0.000 0.000 0.332 157 R C -0.659 175.649 176.300 0.013 0.000 0.989 157 R CA -0.426 55.681 56.100 0.011 0.000 0.842 157 R CB 0.875 31.182 30.300 0.013 0.000 1.119 157 R HN 0.532 nan 8.270 nan 0.000 0.456 158 A N 2.278 125.106 122.820 0.014 0.000 2.340 158 A HA 0.816 5.136 4.320 -0.000 0.000 0.331 158 A C -0.383 177.216 177.584 0.025 0.000 1.140 158 A CA -0.565 51.482 52.037 0.017 0.000 0.801 158 A CB 1.801 20.807 19.000 0.009 0.000 1.234 158 A HN 0.775 nan 8.150 nan 0.000 0.469 159 G N 0.084 108.903 108.800 0.031 0.000 2.658 159 G HA2 0.614 4.574 3.960 -0.000 0.000 0.292 159 G HA3 0.614 4.574 3.960 -0.000 0.000 0.292 159 G C -1.087 173.845 174.900 0.052 0.000 1.320 159 G CA -0.519 44.606 45.100 0.041 0.000 0.933 159 G HN 0.516 nan 8.290 nan 0.000 0.476 160 I N 0.006 120.614 120.570 0.063 0.000 2.603 160 I HA 0.729 4.899 4.170 -0.000 0.000 0.300 160 I C 0.281 176.445 176.117 0.079 0.000 1.017 160 I CA -0.640 60.706 61.300 0.078 0.000 1.098 160 I CB 1.682 39.737 38.000 0.092 0.000 1.279 160 I HN 0.731 nan 8.210 nan 0.000 0.437 161 G N 3.991 112.842 108.800 0.085 0.000 2.413 161 G HA2 0.472 4.432 3.960 -0.000 0.000 0.285 161 G HA3 0.472 4.432 3.960 -0.000 0.000 0.285 161 G C -1.840 173.118 174.900 0.097 0.000 1.337 161 G CA -0.318 44.838 45.100 0.094 0.000 1.324 161 G HN 0.415 nan 8.290 nan 0.000 0.611 162 V N 3.442 123.420 119.914 0.107 0.000 2.581 162 V HA 0.890 5.010 4.120 -0.000 0.000 0.303 162 V C -1.573 174.575 176.094 0.090 0.000 1.041 162 V CA -1.110 61.218 62.300 0.046 0.000 0.907 162 V CB 1.775 33.627 31.823 0.047 0.000 0.994 162 V HN 0.760 nan 8.190 nan 0.000 0.442 163 Y N 5.644 125.835 120.300 -0.183 0.000 2.346 163 Y HA 0.531 5.081 4.550 -0.000 0.000 0.332 163 Y C -0.656 175.107 175.900 -0.228 0.000 0.985 163 Y CA -0.881 57.177 58.100 -0.071 0.000 1.112 163 Y CB 1.907 40.383 38.460 0.026 0.000 1.170 163 Y HN 0.817 nan 8.280 nan 0.000 0.447 164 W N 3.311 124.379 121.300 -0.387 0.000 2.993 164 W HA 0.636 5.296 4.660 -0.000 0.000 0.290 164 W C 0.649 177.010 176.519 -0.264 0.000 1.203 164 W CA 0.469 57.614 57.345 -0.334 0.000 1.582 164 W CB 0.869 29.871 29.460 -0.764 0.000 1.033 164 W HN 0.910 nan 8.180 nan 0.000 0.594 165 G N -0.967 107.534 108.800 -0.498 0.000 2.347 165 G HA2 0.212 4.172 3.960 -0.000 0.000 0.303 165 G HA3 0.212 4.172 3.960 -0.000 0.000 0.303 165 G C -3.167 171.565 174.900 -0.281 0.000 1.481 165 G CA -1.395 43.589 45.100 -0.193 0.000 0.914 165 G HN -0.470 nan 8.290 nan 0.000 0.638 166 P HA 0.248 nan 4.420 nan 0.000 0.260 166 P C 1.309 178.618 177.300 0.015 0.000 1.172 166 P CA 2.118 65.260 63.100 0.069 0.000 0.760 166 P CB 0.712 32.471 31.700 0.099 0.000 0.773 167 G N 2.542 111.352 108.800 0.017 0.000 2.343 167 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.264 167 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.264 167 G C 0.587 175.498 174.900 0.018 0.000 0.989 167 G CA 0.340 45.448 45.100 0.013 0.000 0.627 167 G HN 0.797 nan 8.290 nan 0.000 0.549 168 H N 2.677 121.689 119.070 -0.095 0.000 3.212 168 H HA -0.014 4.542 4.556 -0.000 0.000 0.292 168 H C -0.752 174.521 175.328 -0.092 0.000 0.922 168 H CA 0.233 56.224 56.048 -0.096 0.000 1.389 168 H CB 0.974 30.680 29.762 -0.094 0.000 1.321 168 H HN 0.283 nan 8.280 nan 0.000 0.563 169 P HA -0.083 nan 4.420 nan 0.000 0.251 169 P C 0.758 178.108 177.300 0.083 0.000 1.251 169 P CA 0.441 63.568 63.100 0.044 0.000 0.763 169 P CB 0.173 31.837 31.700 -0.060 0.000 1.067 170 L N -0.749 120.583 121.223 0.182 0.000 3.122 170 L HA 0.380 4.720 4.340 -0.000 0.000 0.274 170 L C -0.056 176.769 176.870 -0.076 0.000 1.222 170 L CA -0.219 54.504 54.840 -0.196 0.000 1.028 170 L CB -0.184 41.395 42.059 -0.801 0.000 1.386 170 L HN -0.233 nan 8.230 nan 0.000 0.578 171 N N -0.389 118.364 118.700 0.089 0.000 2.498 171 N HA 0.614 5.354 4.740 -0.000 0.000 0.287 171 N C -0.775 174.818 175.510 0.138 0.000 1.097 171 N CA -0.074 53.085 53.050 0.182 0.000 0.973 171 N CB 2.111 40.652 38.487 0.090 0.000 1.153 171 N HN -0.148 nan 8.380 nan 0.000 0.472 172 V N -1.172 118.839 119.914 0.162 0.000 3.007 172 V HA 0.809 4.929 4.120 -0.000 0.000 0.311 172 V C 0.399 176.560 176.094 0.112 0.000 1.120 172 V CA -1.103 61.269 62.300 0.119 0.000 0.980 172 V CB 2.203 34.096 31.823 0.116 0.000 1.033 172 V HN 0.719 nan 8.190 nan 0.000 0.429 173 G N 2.718 111.571 108.800 0.088 0.000 3.881 173 G HA2 0.609 4.569 3.960 -0.000 0.000 0.319 173 G HA3 0.609 4.569 3.960 -0.000 0.000 0.319 173 G C -0.490 174.449 174.900 0.065 0.000 1.472 173 G CA -0.290 44.857 45.100 0.078 0.000 0.851 173 G HN 0.785 nan 8.290 nan 0.000 0.495 174 I N -1.952 118.658 120.570 0.068 0.000 3.502 174 I HA 0.753 4.922 4.170 -0.000 0.000 0.302 174 I C 0.100 176.250 176.117 0.056 0.000 1.170 174 I CA -1.542 59.793 61.300 0.059 0.000 0.953 174 I CB 1.401 39.438 38.000 0.062 0.000 1.475 174 I HN 0.168 nan 8.210 nan 0.000 0.657 175 R N 1.494 122.024 120.500 0.050 0.000 2.589 175 R HA 0.499 4.839 4.340 -0.000 0.000 0.293 175 R C -1.176 175.156 176.300 0.052 0.000 0.963 175 R CA -0.865 55.262 56.100 0.046 0.000 0.905 175 R CB 1.643 31.965 30.300 0.036 0.000 1.144 175 R HN 0.672 nan 8.270 nan 0.000 0.459 176 L N 6.314 127.567 121.223 0.049 0.000 2.462 176 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 176 L C -2.310 174.589 176.870 0.049 0.000 1.166 176 L CA -1.247 53.626 54.840 0.056 0.000 0.880 176 L CB 0.640 42.716 42.059 0.028 0.000 1.142 176 L HN 0.613 nan 8.230 nan 0.000 0.473 177 P HA 0.421 nan 4.420 nan 0.000 0.276 177 P C 0.176 177.504 177.300 0.047 0.000 1.261 177 P CA 0.320 63.454 63.100 0.057 0.000 0.800 177 P CB 0.636 32.377 31.700 0.069 0.000 1.066 178 G N 0.103 108.923 108.800 0.035 0.000 2.614 178 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.303 178 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.303 178 G C 0.189 175.095 174.900 0.011 0.000 1.270 178 G CA 0.498 45.612 45.100 0.024 0.000 0.988 178 G HN 0.805 nan 8.290 nan 0.000 0.551 179 R N 0.286 120.787 120.500 0.001 0.000 2.715 179 R HA 0.252 4.591 4.340 -0.000 0.000 0.266 179 R C 0.213 176.503 176.300 -0.017 0.000 0.981 179 R CA 1.627 57.721 56.100 -0.012 0.000 1.105 179 R CB 0.031 30.317 30.300 -0.023 0.000 0.953 179 R HN 0.781 nan 8.270 nan 0.000 0.432 180 Q N 1.048 120.839 119.800 -0.015 0.000 2.891 180 Q HA 0.274 4.613 4.340 -0.000 0.000 0.242 180 Q C -1.553 174.439 176.000 -0.013 0.000 0.959 180 Q CA -0.202 55.594 55.803 -0.012 0.000 0.707 180 Q CB 1.222 29.959 28.738 -0.002 0.000 1.283 180 Q HN 0.830 nan 8.270 nan 0.000 0.480 181 T N -1.810 112.732 114.554 -0.020 0.000 2.887 181 T HA 0.389 4.739 4.350 -0.000 0.000 0.292 181 T C 0.905 175.599 174.700 -0.010 0.000 1.087 181 T CA -0.459 61.633 62.100 -0.014 0.000 1.009 181 T CB 1.286 70.145 68.868 -0.015 0.000 1.203 181 T HN 0.438 nan 8.240 nan 0.000 0.518 182 N N 1.305 120.002 118.700 -0.006 0.000 2.020 182 N HA -0.289 4.450 4.740 -0.000 0.000 0.199 182 N C 1.347 176.868 175.510 0.018 0.000 1.059 182 N CA 2.384 55.436 53.050 0.003 0.000 0.877 182 N CB -0.398 38.084 38.487 -0.008 0.000 1.078 182 N HN 0.893 nan 8.380 nan 0.000 0.452 183 Q N -0.227 119.587 119.800 0.023 0.000 2.280 183 Q HA 0.096 4.436 4.340 -0.000 0.000 0.202 183 Q C 1.730 177.791 176.000 0.103 0.000 0.903 183 Q CA -0.087 55.770 55.803 0.091 0.000 0.948 183 Q CB 0.017 28.836 28.738 0.135 0.000 1.058 183 Q HN 0.436 nan 8.270 nan 0.000 0.493 184 R N 0.533 121.043 120.500 0.015 0.000 2.193 184 R HA 0.052 4.392 4.340 -0.000 0.000 0.213 184 R C 1.667 177.852 176.300 -0.192 0.000 1.055 184 R CA 1.157 57.204 56.100 -0.088 0.000 0.995 184 R CB -0.045 30.187 30.300 -0.114 0.000 0.893 184 R HN 0.302 nan 8.270 nan 0.000 0.459 185 A N 0.378 123.156 122.820 -0.072 0.000 1.911 185 A HA -0.018 4.302 4.320 -0.000 0.000 0.212 185 A C 1.892 179.502 177.584 0.044 0.000 1.189 185 A CA 0.818 52.838 52.037 -0.027 0.000 0.639 185 A CB -0.268 18.735 19.000 0.006 0.000 0.839 185 A HN 0.378 nan 8.150 nan 0.000 0.449 186 E N 0.815 121.055 120.200 0.067 0.000 2.219 186 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 186 E C 1.688 178.360 176.600 0.120 0.000 0.998 186 E CA 1.712 58.177 56.400 0.108 0.000 0.818 186 E CB -0.439 29.346 29.700 0.141 0.000 0.741 186 E HN 0.789 nan 8.360 nan 0.000 0.477 187 I N -3.559 117.062 120.570 0.086 0.000 2.585 187 I HA -0.018 4.152 4.170 -0.000 0.000 0.254 187 I C 1.799 178.025 176.117 0.181 0.000 1.129 187 I CA 0.888 62.228 61.300 0.067 0.000 1.455 187 I CB -0.596 37.336 38.000 -0.115 0.000 1.111 187 I HN 0.038 nan 8.210 nan 0.000 0.433 188 H N 1.342 120.419 119.070 0.012 0.000 2.546 188 H HA 0.169 4.725 4.556 -0.000 0.000 0.277 188 H C 2.321 177.679 175.328 0.050 0.000 1.004 188 H CA 0.476 56.540 56.048 0.026 0.000 1.231 188 H CB 0.474 30.250 29.762 0.023 0.000 1.382 188 H HN 0.508 nan 8.280 nan 0.000 0.580 189 A N 1.038 123.964 122.820 0.177 0.000 1.898 189 A HA 0.043 4.363 4.320 -0.000 0.000 0.214 189 A C 2.441 180.088 177.584 0.104 0.000 1.183 189 A CA 0.973 53.085 52.037 0.125 0.000 0.622 189 A CB -0.440 18.625 19.000 0.108 0.000 0.824 189 A HN 0.385 nan 8.150 nan 0.000 0.444 190 A N -1.719 121.178 122.820 0.128 0.000 2.239 190 A HA 0.048 4.367 4.320 -0.000 0.000 0.209 190 A C 1.909 179.560 177.584 0.113 0.000 1.171 190 A CA 1.274 53.384 52.037 0.123 0.000 0.768 190 A CB -0.854 18.320 19.000 0.290 0.000 0.790 190 A HN 0.563 nan 8.150 nan 0.000 0.478 191 C N -1.607 117.756 119.300 0.104 0.000 2.543 191 C HA 0.125 4.584 4.460 -0.000 0.000 0.289 191 C C 2.504 177.532 174.990 0.063 0.000 1.368 191 C CA 0.936 59.993 59.018 0.065 0.000 1.778 191 C CB -0.303 27.428 27.740 -0.016 0.000 2.155 191 C HN 0.669 nan 8.230 nan 0.000 0.529 192 K N 2.287 122.731 120.400 0.074 0.000 2.127 192 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 192 K C 1.744 178.431 176.600 0.147 0.000 1.047 192 K CA 2.072 58.415 56.287 0.094 0.000 0.927 192 K CB -0.534 32.029 32.500 0.106 0.000 0.716 192 K HN 0.433 nan 8.250 nan 0.000 0.450 193 A N 1.350 124.254 122.820 0.141 0.000 1.821 193 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 193 A C 2.170 179.909 177.584 0.259 0.000 1.216 193 A CA 1.910 54.075 52.037 0.213 0.000 0.615 193 A CB -1.136 17.822 19.000 -0.070 0.000 0.862 193 A HN 0.478 nan 8.150 nan 0.000 0.450 194 I N -1.867 118.769 120.570 0.111 0.000 2.597 194 I HA -0.271 3.899 4.170 -0.000 0.000 0.262 194 I C 2.028 178.209 176.117 0.108 0.000 1.194 194 I CA 2.347 63.706 61.300 0.100 0.000 1.437 194 I CB -0.606 37.419 38.000 0.041 0.000 1.096 194 I HN 0.582 nan 8.210 nan 0.000 0.451 195 E N 1.532 121.795 120.200 0.105 0.000 2.015 195 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 195 E C 2.325 178.964 176.600 0.065 0.000 0.991 195 E CA 1.531 57.974 56.400 0.071 0.000 0.802 195 E CB -0.057 29.678 29.700 0.058 0.000 0.759 195 E HN 0.661 nan 8.360 nan 0.000 0.447 196 Q N 0.309 120.163 119.800 0.091 0.000 2.084 196 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 196 Q C 2.254 178.241 176.000 -0.021 0.000 0.978 196 Q CA 1.198 57.005 55.803 0.008 0.000 0.844 196 Q CB -0.311 28.411 28.738 -0.026 0.000 0.898 196 Q HN 0.323 nan 8.270 nan 0.000 0.426 197 A N 2.234 125.119 122.820 0.108 0.000 1.893 197 A HA -0.349 3.971 4.320 -0.000 0.000 0.222 197 A C 2.013 179.615 177.584 0.029 0.000 1.309 197 A CA 2.335 54.442 52.037 0.117 0.000 0.681 197 A CB -0.653 18.463 19.000 0.194 0.000 0.842 197 A HN 0.293 nan 8.150 nan 0.000 0.468 198 K N -1.834 118.587 120.400 0.035 0.000 2.148 198 K HA -0.088 4.231 4.320 -0.000 0.000 0.204 198 K C 2.010 178.606 176.600 -0.007 0.000 1.050 198 K CA 1.355 57.652 56.287 0.017 0.000 0.942 198 K CB -0.408 32.106 32.500 0.024 0.000 0.724 198 K HN 0.484 nan 8.250 nan 0.000 0.446 199 T N 0.917 115.460 114.554 -0.019 0.000 3.077 199 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 199 T C 1.073 175.739 174.700 -0.058 0.000 1.146 199 T CA 1.003 63.081 62.100 -0.036 0.000 1.091 199 T CB 0.055 68.897 68.868 -0.044 0.000 0.892 199 T HN 0.141 nan 8.240 nan 0.000 0.533 200 Q N 0.356 120.115 119.800 -0.068 0.000 2.139 200 Q HA 0.254 4.594 4.340 -0.000 0.000 0.219 200 Q C 0.071 176.045 176.000 -0.045 0.000 0.805 200 Q CA -0.144 55.611 55.803 -0.079 0.000 1.024 200 Q CB 0.388 29.041 28.738 -0.141 0.000 1.163 200 Q HN 0.391 nan 8.270 nan 0.000 0.485 201 N N 1.302 119.988 118.700 -0.024 0.000 2.727 201 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 201 N C -0.804 174.708 175.510 0.004 0.000 1.040 201 N CA 0.457 53.502 53.050 -0.007 0.000 0.712 201 N CB -0.730 37.751 38.487 -0.010 0.000 0.912 201 N HN 0.279 nan 8.380 nan 0.000 0.545 202 I N 2.249 122.829 120.570 0.015 0.000 2.382 202 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 202 I C 1.118 177.265 176.117 0.049 0.000 1.002 202 I CA -0.595 60.728 61.300 0.040 0.000 1.135 202 I CB 1.451 39.489 38.000 0.063 0.000 1.288 202 I HN 0.193 nan 8.210 nan 0.000 0.448 203 N N 7.608 126.337 118.700 0.048 0.000 2.409 203 N HA -0.016 4.724 4.740 -0.000 0.000 0.174 203 N C -0.185 175.353 175.510 0.047 0.000 1.037 203 N CA 0.304 53.380 53.050 0.044 0.000 0.898 203 N CB 0.347 38.857 38.487 0.037 0.000 1.010 203 N HN 0.628 nan 8.380 nan 0.000 0.445 204 K N 0.976 121.416 120.400 0.067 0.000 2.507 204 K HA 0.535 4.855 4.320 -0.000 0.000 0.252 204 K C -0.737 175.930 176.600 0.111 0.000 0.943 204 K CA -0.909 55.417 56.287 0.064 0.000 0.808 204 K CB 2.032 34.575 32.500 0.071 0.000 1.142 204 K HN 0.193 nan 8.250 nan 0.000 0.426 205 L N -0.716 120.526 121.223 0.033 0.000 2.397 205 L HA 0.758 5.098 4.340 -0.000 0.000 0.251 205 L C -1.410 175.376 176.870 -0.140 0.000 1.064 205 L CA -1.296 53.577 54.840 0.054 0.000 0.859 205 L CB 1.906 43.999 42.059 0.056 0.000 1.468 205 L HN 0.322 nan 8.230 nan 0.000 0.411 206 V N 1.650 121.490 119.914 -0.124 0.000 2.513 206 V HA 0.484 4.604 4.120 -0.000 0.000 0.299 206 V C -0.423 175.484 176.094 -0.313 0.000 1.035 206 V CA -0.395 61.744 62.300 -0.269 0.000 0.889 206 V CB 1.755 33.467 31.823 -0.185 0.000 0.988 206 V HN 0.609 nan 8.190 nan 0.000 0.440 207 L N 5.244 126.177 121.223 -0.484 0.000 2.318 207 L HA 0.554 4.894 4.340 -0.000 0.000 0.277 207 L C -1.445 175.210 176.870 -0.358 0.000 1.008 207 L CA -0.486 54.054 54.840 -0.499 0.000 0.846 207 L CB 0.891 42.427 42.059 -0.873 0.000 1.220 207 L HN 0.576 nan 8.230 nan 0.000 0.423 208 Y N 3.477 123.545 120.300 -0.387 0.000 2.383 208 Y HA 0.488 5.038 4.550 -0.000 0.000 0.344 208 Y C 0.611 176.476 175.900 -0.058 0.000 0.986 208 Y CA 0.041 57.998 58.100 -0.238 0.000 1.175 208 Y CB 1.679 39.855 38.460 -0.474 0.000 1.152 208 Y HN 0.467 nan 8.280 nan 0.000 0.511 209 T N 1.666 116.312 114.554 0.153 0.000 2.868 209 T HA 0.299 4.649 4.350 -0.000 0.000 0.306 209 T C 0.008 174.817 174.700 0.181 0.000 1.224 209 T CA -0.898 61.315 62.100 0.188 0.000 1.012 209 T CB 0.771 69.772 68.868 0.221 0.000 1.221 209 T HN 0.613 nan 8.240 nan 0.000 0.499 210 N N 0.887 119.685 118.700 0.165 0.000 2.236 210 N HA 0.155 4.895 4.740 -0.000 0.000 0.196 210 N C 0.138 175.849 175.510 0.335 0.000 1.114 210 N CA -0.316 52.802 53.050 0.114 0.000 0.859 210 N CB 0.518 39.043 38.487 0.063 0.000 0.982 210 N HN 0.454 nan 8.380 nan 0.000 0.493 211 S N 0.144 116.041 115.700 0.328 0.000 2.404 211 S HA 0.244 4.714 4.470 -0.000 0.000 0.309 211 S C 0.820 175.566 174.600 0.244 0.000 1.076 211 S CA -0.748 57.633 58.200 0.303 0.000 1.095 211 S CB 0.523 63.882 63.200 0.265 0.000 0.972 211 S HN -0.016 nan 8.310 nan 0.000 0.484 212 M N 3.067 122.723 119.600 0.092 0.000 2.706 212 M HA 0.034 4.514 4.480 -0.000 0.000 0.251 212 M C 0.625 176.931 176.300 0.011 0.000 1.070 212 M CA 0.527 55.726 55.300 -0.169 0.000 1.073 212 M CB -1.119 31.276 32.600 -0.341 0.000 1.449 212 M HN 0.869 nan 8.290 nan 0.000 0.531 213 F N 0.785 120.735 119.950 -0.001 0.000 2.138 213 F HA -0.030 4.497 4.527 -0.000 0.000 0.283 213 F C 2.257 178.104 175.800 0.078 0.000 1.100 213 F CA 1.509 59.568 58.000 0.097 0.000 1.189 213 F CB -0.787 38.332 39.000 0.198 0.000 1.060 213 F HN 0.026 nan 8.300 nan 0.000 0.492 214 T N 2.310 116.894 114.554 0.051 0.000 2.721 214 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 214 T C 2.099 176.592 174.700 -0.346 0.000 1.038 214 T CA 2.134 64.136 62.100 -0.163 0.000 1.145 214 T CB -0.574 68.289 68.868 -0.007 0.000 0.858 214 T HN 0.243 nan 8.240 nan 0.000 0.459 215 I N 1.179 121.592 120.570 -0.261 0.000 2.146 215 I HA -0.147 4.023 4.170 -0.000 0.000 0.231 215 I C 2.449 178.235 176.117 -0.551 0.000 1.063 215 I CA 1.339 62.396 61.300 -0.406 0.000 1.340 215 I CB -0.564 37.337 38.000 -0.165 0.000 1.100 215 I HN 0.245 nan 8.210 nan 0.000 0.403 216 N N 0.727 119.084 118.700 -0.571 0.000 2.096 216 N HA -0.217 4.523 4.740 -0.000 0.000 0.195 216 N C 1.890 176.659 175.510 -1.236 0.000 1.017 216 N CA 1.379 53.838 53.050 -0.984 0.000 0.870 216 N CB -0.398 37.345 38.487 -1.239 0.000 1.024 216 N HN 0.506 nan 8.380 nan 0.000 0.434 217 G N 1.167 109.462 108.800 -0.841 0.000 2.459 217 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 217 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 217 G C 1.356 176.064 174.900 -0.319 0.000 1.183 217 G CA 0.544 45.366 45.100 -0.464 0.000 0.776 217 G HN 0.255 nan 8.290 nan 0.000 0.552 218 I N 1.670 122.091 120.570 -0.248 0.000 3.564 218 I HA 0.105 4.275 4.170 -0.000 0.000 0.294 218 I C 2.275 178.150 176.117 -0.404 0.000 1.289 218 I CA 1.546 62.681 61.300 -0.275 0.000 1.325 218 I CB 0.098 37.809 38.000 -0.481 0.000 1.039 218 I HN 0.261 nan 8.210 nan 0.000 0.474 219 T N -4.310 109.942 114.554 -0.503 0.000 2.959 219 T HA 0.261 4.611 4.350 -0.000 0.000 0.254 219 T C 1.355 175.827 174.700 -0.381 0.000 1.003 219 T CA 0.266 62.121 62.100 -0.409 0.000 0.950 219 T CB 0.038 68.661 68.868 -0.408 0.000 1.090 219 T HN 0.213 nan 8.240 nan 0.000 0.503 220 N N -1.116 117.273 118.700 -0.519 0.000 2.575 220 N HA 0.219 4.958 4.740 -0.000 0.000 0.258 220 N C 0.691 175.978 175.510 -0.372 0.000 1.019 220 N CA 0.077 52.873 53.050 -0.424 0.000 0.909 220 N CB 0.109 38.309 38.487 -0.478 0.000 1.728 220 N HN 0.176 nan 8.380 nan 0.000 0.604 221 W N 2.219 123.088 121.300 -0.718 0.000 2.402 221 W HA 0.066 4.726 4.660 0.000 0.000 0.286 221 W C 1.991 177.647 176.519 -1.437 0.000 1.221 221 W CA 0.972 57.545 57.345 -1.287 0.000 1.257 221 W CB -1.476 26.892 29.460 -1.819 0.000 1.120 221 W HN 0.038 nan 8.180 nan 0.000 0.551 222 V N -0.148 119.362 119.914 -0.673 0.000 2.287 222 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 222 V C 2.089 177.973 176.094 -0.349 0.000 1.053 222 V CA 2.127 64.223 62.300 -0.339 0.000 1.027 222 V CB -1.476 30.292 31.823 -0.092 0.000 0.646 222 V HN 0.173 nan 8.190 nan 0.000 0.447 223 Q N 1.022 120.649 119.800 -0.288 0.000 2.173 223 Q HA -0.176 4.164 4.340 -0.000 0.000 0.208 223 Q C 2.335 178.191 176.000 -0.240 0.000 0.989 223 Q CA 2.164 57.840 55.803 -0.211 0.000 0.872 223 Q CB -0.618 28.013 28.738 -0.178 0.000 0.909 223 Q HN 0.818 nan 8.270 nan 0.000 0.420 224 G N -0.390 108.204 108.800 -0.343 0.000 2.408 224 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.213 224 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.213 224 G C 0.782 175.495 174.900 -0.311 0.000 1.177 224 G CA 0.135 45.042 45.100 -0.321 0.000 0.802 224 G HN 0.285 nan 8.290 nan 0.000 0.533 225 W N 1.579 122.583 121.300 -0.492 0.000 2.331 225 W HA -0.026 4.634 4.660 -0.000 0.000 0.291 225 W C 2.331 178.231 176.519 -1.033 0.000 1.214 225 W CA 1.198 58.053 57.345 -0.817 0.000 1.228 225 W CB -0.411 28.286 29.460 -1.272 0.000 1.135 225 W HN 0.294 nan 8.180 nan 0.000 0.537 226 K N -0.115 119.951 120.400 -0.558 0.000 2.442 226 K HA -0.107 4.213 4.320 -0.000 0.000 0.198 226 K C 1.852 178.418 176.600 -0.058 0.000 1.042 226 K CA 0.874 57.021 56.287 -0.234 0.000 0.958 226 K CB 0.009 32.478 32.500 -0.052 0.000 0.766 226 K HN 0.116 nan 8.250 nan 0.000 0.474 227 K N 0.873 121.215 120.400 -0.097 0.000 2.107 227 K HA 0.004 4.324 4.320 -0.000 0.000 0.211 227 K C 1.422 178.023 176.600 0.002 0.000 1.024 227 K CA 0.835 57.102 56.287 -0.033 0.000 0.953 227 K CB -0.108 32.358 32.500 -0.056 0.000 0.831 227 K HN 0.172 nan 8.250 nan 0.000 0.454 228 N N 1.163 119.857 118.700 -0.009 0.000 2.696 228 N HA -0.100 4.640 4.740 -0.000 0.000 0.196 228 N C 0.671 176.230 175.510 0.082 0.000 1.220 228 N CA 1.237 54.305 53.050 0.029 0.000 0.940 228 N CB -0.068 38.435 38.487 0.027 0.000 0.999 228 N HN 0.431 nan 8.380 nan 0.000 0.447 229 G N -0.044 108.824 108.800 0.114 0.000 2.225 229 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 229 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 229 G C -0.654 174.485 174.900 0.397 0.000 1.060 229 G CA -0.153 45.099 45.100 0.253 0.000 0.833 229 G HN 0.450 nan 8.290 nan 0.000 0.498 230 W N -1.988 119.360 121.300 0.079 0.000 3.957 230 W HA -0.052 4.608 4.660 -0.000 0.000 0.440 230 W C 0.356 176.839 176.519 -0.061 0.000 1.792 230 W CA 0.728 58.062 57.345 -0.020 0.000 0.635 230 W CB -1.253 28.143 29.460 -0.105 0.000 2.887 230 W HN 0.372 nan 8.180 nan 0.000 0.739 231 K N 0.693 121.184 120.400 0.152 0.000 2.543 231 K HA 0.492 4.812 4.320 -0.000 0.000 0.255 231 K C 0.186 176.859 176.600 0.122 0.000 0.934 231 K CA -0.862 55.480 56.287 0.093 0.000 0.810 231 K CB 2.001 34.550 32.500 0.082 0.000 1.315 231 K HN 0.057 nan 8.250 nan 0.000 0.433 232 T N -0.286 114.309 114.554 0.069 0.000 2.689 232 T HA 0.075 4.425 4.350 -0.000 0.000 0.308 232 T C 1.042 175.756 174.700 0.024 0.000 1.021 232 T CA 0.165 62.311 62.100 0.077 0.000 0.973 232 T CB 0.369 69.253 68.868 0.027 0.000 1.113 232 T HN 0.442 nan 8.240 nan 0.000 0.522 233 S N 0.731 116.415 115.700 -0.026 0.000 2.603 233 S HA 0.200 4.669 4.470 -0.000 0.000 0.229 233 S C 1.254 175.835 174.600 -0.031 0.000 0.972 233 S CA 0.419 58.587 58.200 -0.052 0.000 0.935 233 S CB -0.324 62.822 63.200 -0.091 0.000 0.769 233 S HN 0.735 nan 8.310 nan 0.000 0.536 234 A N -0.148 122.662 122.820 -0.016 0.000 2.564 234 A HA 0.615 4.935 4.320 -0.000 0.000 0.279 234 A C 1.492 179.075 177.584 -0.002 0.000 1.232 234 A CA 0.288 52.318 52.037 -0.012 0.000 0.950 234 A CB -0.461 18.531 19.000 -0.012 0.000 1.138 234 A HN 0.573 nan 8.150 nan 0.000 0.526 235 G N 0.378 109.180 108.800 0.004 0.000 2.270 235 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.268 235 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.268 235 G C 0.487 175.397 174.900 0.017 0.000 0.982 235 G CA 1.108 46.216 45.100 0.013 0.000 0.628 235 G HN 0.623 nan 8.290 nan 0.000 0.544 236 K N 1.272 121.678 120.400 0.010 0.000 2.319 236 K HA 0.326 4.646 4.320 -0.000 0.000 0.265 236 K C 0.425 177.029 176.600 0.007 0.000 1.000 236 K CA -0.183 56.108 56.287 0.006 0.000 0.943 236 K CB 0.513 33.013 32.500 -0.001 0.000 0.950 236 K HN 0.472 nan 8.250 nan 0.000 0.485 237 E N 1.442 121.643 120.200 0.002 0.000 2.351 237 E HA -0.037 4.313 4.350 -0.000 0.000 0.266 237 E C -0.303 176.273 176.600 -0.041 0.000 1.031 237 E CA -0.257 56.142 56.400 -0.001 0.000 0.911 237 E CB 0.871 30.565 29.700 -0.009 0.000 0.986 237 E HN 0.213 nan 8.360 nan 0.000 0.446 238 V N 6.454 126.308 119.914 -0.099 0.000 2.539 238 V HA -0.156 3.964 4.120 -0.000 0.000 0.300 238 V C 1.295 177.311 176.094 -0.130 0.000 1.019 238 V CA 0.487 62.638 62.300 -0.249 0.000 1.160 238 V CB -0.468 30.881 31.823 -0.791 0.000 0.901 238 V HN 0.704 nan 8.190 nan 0.000 0.481 239 I N 5.328 125.865 120.570 -0.055 0.000 2.064 239 I HA -0.284 3.886 4.170 -0.000 0.000 0.234 239 I C 1.315 177.453 176.117 0.035 0.000 1.019 239 I CA 2.469 63.774 61.300 0.009 0.000 1.301 239 I CB -0.386 37.649 38.000 0.059 0.000 1.017 239 I HN 0.789 nan 8.210 nan 0.000 0.392 240 N N 1.248 120.028 118.700 0.133 0.000 2.843 240 N HA 0.020 4.760 4.740 -0.000 0.000 0.284 240 N C 0.943 176.598 175.510 0.240 0.000 1.274 240 N CA -0.080 53.085 53.050 0.191 0.000 1.045 240 N CB 0.199 38.866 38.487 0.301 0.000 1.370 240 N HN 0.301 nan 8.380 nan 0.000 0.525 241 K N 1.502 121.928 120.400 0.043 0.000 1.969 241 K HA -0.276 4.044 4.320 -0.000 0.000 0.216 241 K C 1.670 178.194 176.600 -0.126 0.000 1.048 241 K CA 1.431 57.632 56.287 -0.144 0.000 0.948 241 K CB -0.042 32.133 32.500 -0.541 0.000 0.726 241 K HN 0.357 nan 8.250 nan 0.000 0.442 242 E N 0.630 120.740 120.200 -0.151 0.000 2.164 242 E HA -0.341 4.009 4.350 -0.000 0.000 0.233 242 E C 1.609 178.239 176.600 0.051 0.000 1.073 242 E CA 2.491 58.848 56.400 -0.072 0.000 0.941 242 E CB -0.333 29.352 29.700 -0.024 0.000 0.820 242 E HN 0.408 nan 8.360 nan 0.000 0.486 243 D N -0.346 120.134 120.400 0.134 0.000 2.177 243 D HA -0.224 4.416 4.640 -0.000 0.000 0.189 243 D C 1.942 178.314 176.300 0.120 0.000 1.002 243 D CA 1.663 55.798 54.000 0.225 0.000 0.845 243 D CB -0.794 40.073 40.800 0.111 0.000 0.960 243 D HN 0.265 nan 8.370 nan 0.000 0.447 244 F N 1.086 121.140 119.950 0.173 0.000 2.126 244 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 244 F C 2.570 178.529 175.800 0.264 0.000 1.096 244 F CA 0.649 58.791 58.000 0.237 0.000 1.255 244 F CB -0.670 38.558 39.000 0.380 0.000 0.997 244 F HN -0.170 nan 8.300 nan 0.000 0.479 245 V N 0.038 120.178 119.914 0.376 0.000 2.220 245 V HA -0.360 3.760 4.120 -0.000 0.000 0.246 245 V C 2.631 178.825 176.094 0.167 0.000 1.049 245 V CA 1.918 64.366 62.300 0.247 0.000 1.003 245 V CB -1.643 30.177 31.823 -0.006 0.000 0.634 245 V HN 0.364 nan 8.190 nan 0.000 0.444 246 A N 0.112 122.984 122.820 0.087 0.000 1.896 246 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 246 A C 2.220 179.833 177.584 0.047 0.000 1.206 246 A CA 2.607 54.663 52.037 0.031 0.000 0.647 246 A CB -0.853 18.120 19.000 -0.044 0.000 0.828 246 A HN 0.505 nan 8.150 nan 0.000 0.455 247 L N -0.371 120.891 121.223 0.066 0.000 2.127 247 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 247 L C 2.206 179.162 176.870 0.144 0.000 1.089 247 L CA 2.405 57.298 54.840 0.089 0.000 0.757 247 L CB -0.542 41.552 42.059 0.059 0.000 0.899 247 L HN 0.495 nan 8.230 nan 0.000 0.434 248 E N -0.337 119.971 120.200 0.179 0.000 2.106 248 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 248 E C 2.277 178.959 176.600 0.137 0.000 0.984 248 E CA 0.836 57.344 56.400 0.180 0.000 0.806 248 E CB -0.019 29.818 29.700 0.228 0.000 0.750 248 E HN 0.523 nan 8.360 nan 0.000 0.458 249 R N 0.431 121.000 120.500 0.115 0.000 2.103 249 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 249 R C 2.424 178.771 176.300 0.078 0.000 1.132 249 R CA 1.594 57.745 56.100 0.084 0.000 0.925 249 R CB -0.403 29.933 30.300 0.061 0.000 0.842 249 R HN 0.059 nan 8.270 nan 0.000 0.430 250 L N 0.968 122.235 121.223 0.073 0.000 2.197 250 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 250 L C 2.430 179.354 176.870 0.089 0.000 1.095 250 L CA 1.973 56.856 54.840 0.071 0.000 0.764 250 L CB -0.984 41.116 42.059 0.069 0.000 0.897 250 L HN 0.328 nan 8.230 nan 0.000 0.436 251 T N -2.199 112.426 114.554 0.118 0.000 2.833 251 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 251 T C 0.968 175.725 174.700 0.095 0.000 1.054 251 T CA 0.465 62.644 62.100 0.133 0.000 1.135 251 T CB -0.282 68.685 68.868 0.164 0.000 0.869 251 T HN 0.196 nan 8.240 nan 0.000 0.466 252 Q N 0.926 120.774 119.800 0.081 0.000 2.262 252 Q HA 0.402 4.742 4.340 -0.000 0.000 0.298 252 Q C 0.919 176.950 176.000 0.052 0.000 1.083 252 Q CA 0.775 56.616 55.803 0.063 0.000 0.962 252 Q CB -0.334 28.439 28.738 0.057 0.000 1.104 252 Q HN 0.525 nan 8.270 nan 0.000 0.376 253 G N 3.610 112.438 108.800 0.046 0.000 2.385 253 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.294 253 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.294 253 G C -0.556 174.369 174.900 0.041 0.000 1.070 253 G CA -0.071 45.052 45.100 0.039 0.000 1.172 253 G HN 0.366 nan 8.290 nan 0.000 0.516 254 M N 0.316 119.942 119.600 0.044 0.000 2.296 254 M HA 0.189 4.669 4.480 -0.000 0.000 0.268 254 M C -1.124 175.197 176.300 0.035 0.000 1.048 254 M CA -0.859 54.465 55.300 0.040 0.000 0.966 254 M CB 1.901 34.530 32.600 0.049 0.000 1.912 254 M HN 0.233 nan 8.290 nan 0.000 0.484 255 D N 4.052 124.464 120.400 0.021 0.000 2.767 255 D HA 0.317 4.957 4.640 -0.000 0.000 0.241 255 D C 0.147 176.431 176.300 -0.027 0.000 1.187 255 D CA -0.202 53.803 54.000 0.008 0.000 0.999 255 D CB 0.186 40.992 40.800 0.009 0.000 1.042 255 D HN 0.323 nan 8.370 nan 0.000 0.510 256 I N 0.938 121.493 120.570 -0.024 0.000 3.194 256 I HA 0.210 4.380 4.170 -0.000 0.000 0.283 256 I C 0.450 176.481 176.117 -0.142 0.000 1.199 256 I CA 0.083 61.309 61.300 -0.125 0.000 1.328 256 I CB 0.314 38.259 38.000 -0.091 0.000 1.404 256 I HN 0.368 nan 8.210 nan 0.000 0.618 257 Q N 1.846 121.450 119.800 -0.325 0.000 2.371 257 Q HA 0.284 4.624 4.340 -0.000 0.000 0.244 257 Q C -2.126 173.644 176.000 -0.384 0.000 0.882 257 Q CA -0.452 55.208 55.803 -0.238 0.000 0.866 257 Q CB 1.158 29.727 28.738 -0.282 0.000 1.399 257 Q HN 0.473 nan 8.270 nan 0.000 0.432 258 W N 3.882 125.076 121.300 -0.176 0.000 2.365 258 W HA 0.622 5.282 4.660 0.000 0.000 0.316 258 W C -0.156 176.221 176.519 -0.236 0.000 1.164 258 W CA -0.503 56.731 57.345 -0.185 0.000 1.204 258 W CB 1.041 30.422 29.460 -0.132 0.000 1.213 258 W HN 0.447 nan 8.180 nan 0.000 0.539 259 M N 2.870 122.390 119.600 -0.133 0.000 2.253 259 M HA 0.199 4.679 4.480 -0.000 0.000 0.314 259 M C -1.128 175.136 176.300 -0.059 0.000 1.019 259 M CA -1.065 54.061 55.300 -0.291 0.000 0.932 259 M CB 1.159 33.147 32.600 -1.019 0.000 1.606 259 M HN 0.410 nan 8.290 nan 0.000 0.430 260 H N 3.445 122.481 119.070 -0.057 0.000 2.594 260 H HA 0.643 5.199 4.556 -0.000 0.000 0.304 260 H C -1.169 174.203 175.328 0.073 0.000 1.068 260 H CA -0.797 55.269 56.048 0.029 0.000 1.308 260 H CB 0.782 30.559 29.762 0.025 0.000 1.409 260 H HN 0.460 nan 8.280 nan 0.000 0.460 261 V N 4.438 124.163 119.914 -0.315 0.000 2.318 261 V HA 0.443 4.563 4.120 -0.000 0.000 0.271 261 V C -2.662 173.214 176.094 -0.362 0.000 1.030 261 V CA -2.559 59.633 62.300 -0.181 0.000 0.844 261 V CB 0.748 32.632 31.823 0.101 0.000 1.015 261 V HN 0.688 nan 8.190 nan 0.000 0.460 262 P HA 0.109 nan 4.420 nan 0.000 0.256 262 P C 1.043 178.341 177.300 -0.004 0.000 1.189 262 P CA 1.058 64.079 63.100 -0.132 0.000 0.808 262 P CB 0.124 31.813 31.700 -0.018 0.000 0.793 263 G N 3.674 112.509 108.800 0.058 0.000 2.411 263 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.256 263 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.256 263 G C -0.077 175.039 174.900 0.360 0.000 0.757 263 G CA 0.144 45.369 45.100 0.209 0.000 0.985 263 G HN 0.751 nan 8.290 nan 0.000 0.334 264 H N -0.554 118.505 119.070 -0.019 0.000 2.903 264 H HA -0.216 4.340 4.556 -0.000 0.000 0.285 264 H C 1.441 176.747 175.328 -0.036 0.000 1.231 264 H CA 0.753 56.785 56.048 -0.027 0.000 1.135 264 H CB -2.156 27.595 29.762 -0.019 0.000 1.328 264 H HN 0.923 nan 8.280 nan 0.000 0.388 265 S N -1.171 114.557 115.700 0.047 0.000 2.632 265 S HA 0.409 4.879 4.470 -0.000 0.000 0.254 265 S C 1.922 176.505 174.600 -0.029 0.000 1.291 265 S CA -0.448 57.761 58.200 0.015 0.000 0.974 265 S CB 0.602 63.815 63.200 0.021 0.000 1.016 265 S HN 0.546 nan 8.310 nan 0.000 0.579 266 G N 0.042 108.818 108.800 -0.040 0.000 2.611 266 G HA2 0.200 4.160 3.960 -0.000 0.000 0.147 266 G HA3 0.200 4.160 3.960 -0.000 0.000 0.147 266 G C -0.139 174.646 174.900 -0.192 0.000 1.798 266 G CA -0.491 44.508 45.100 -0.168 0.000 0.973 266 G HN 0.536 nan 8.290 nan 0.000 0.416 267 F N 1.490 121.402 119.950 -0.063 0.000 2.517 267 F HA -0.091 4.436 4.527 -0.000 0.000 0.398 267 F C 2.176 177.802 175.800 -0.290 0.000 1.005 267 F CA 0.128 58.031 58.000 -0.160 0.000 1.221 267 F CB 0.188 39.089 39.000 -0.166 0.000 0.936 267 F HN 0.212 nan 8.300 nan 0.000 0.557 268 I N 1.137 121.636 120.570 -0.118 0.000 2.850 268 I HA -0.097 4.073 4.170 -0.000 0.000 0.266 268 I C 1.921 177.732 176.117 -0.510 0.000 1.257 268 I CA 1.321 62.470 61.300 -0.252 0.000 1.465 268 I CB -2.223 35.667 38.000 -0.182 0.000 1.091 268 I HN 0.667 nan 8.210 nan 0.000 0.467 269 G N 1.865 110.165 108.800 -0.834 0.000 2.462 269 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 269 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 269 G C 1.409 175.573 174.900 -1.227 0.000 1.121 269 G CA 0.917 45.090 45.100 -1.545 0.000 0.758 269 G HN 0.566 nan 8.290 nan 0.000 0.559 270 N N 0.371 118.620 118.700 -0.751 0.000 2.062 270 N HA -0.053 4.687 4.740 -0.000 0.000 0.191 270 N C 1.575 176.950 175.510 -0.225 0.000 1.042 270 N CA 0.856 53.754 53.050 -0.253 0.000 0.845 270 N CB -0.095 38.351 38.487 -0.068 0.000 1.024 270 N HN 0.246 nan 8.380 nan 0.000 0.424 271 E N 0.591 120.645 120.200 -0.243 0.000 2.438 271 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 271 E C 0.633 177.108 176.600 -0.209 0.000 1.110 271 E CA 0.267 56.552 56.400 -0.192 0.000 0.893 271 E CB 0.289 29.885 29.700 -0.173 0.000 0.990 271 E HN 0.381 nan 8.360 nan 0.000 0.490 272 E N 0.342 120.351 120.200 -0.319 0.000 2.152 272 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 272 E C 1.985 178.494 176.600 -0.152 0.000 0.934 272 E CA 0.542 56.744 56.400 -0.329 0.000 0.869 272 E CB -0.067 29.137 29.700 -0.827 0.000 0.842 272 E HN 0.164 nan 8.360 nan 0.000 0.472 273 A N 1.896 124.622 122.820 -0.156 0.000 1.892 273 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 273 A C 1.917 179.514 177.584 0.022 0.000 1.188 273 A CA 2.176 54.234 52.037 0.036 0.000 0.631 273 A CB -0.729 18.315 19.000 0.074 0.000 0.822 273 A HN 0.134 nan 8.150 nan 0.000 0.447 274 D N -0.827 119.560 120.400 -0.022 0.000 2.172 274 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 274 D C 2.179 178.474 176.300 -0.008 0.000 0.999 274 D CA 1.065 55.056 54.000 -0.015 0.000 0.856 274 D CB -0.108 40.662 40.800 -0.050 0.000 0.934 274 D HN 0.246 nan 8.370 nan 0.000 0.453 275 R N -0.171 120.318 120.500 -0.017 0.000 2.075 275 R HA 0.001 4.341 4.340 -0.000 0.000 0.232 275 R C 2.576 178.893 176.300 0.030 0.000 1.126 275 R CA 0.311 56.411 56.100 0.000 0.000 0.963 275 R CB -0.882 29.414 30.300 -0.007 0.000 0.858 275 R HN 0.340 nan 8.270 nan 0.000 0.435 276 L N 0.331 121.586 121.223 0.054 0.000 2.017 276 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 276 L C 2.689 179.595 176.870 0.060 0.000 1.073 276 L CA 1.437 56.321 54.840 0.074 0.000 0.745 276 L CB -0.812 41.314 42.059 0.112 0.000 0.894 276 L HN 0.132 nan 8.230 nan 0.000 0.432 277 A N 0.246 123.099 122.820 0.055 0.000 1.873 277 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 277 A C 2.354 179.961 177.584 0.039 0.000 1.193 277 A CA 1.630 53.697 52.037 0.050 0.000 0.629 277 A CB -0.476 18.553 19.000 0.048 0.000 0.826 277 A HN 0.296 nan 8.150 nan 0.000 0.447 278 R N -0.087 120.430 120.500 0.030 0.000 2.105 278 R HA -0.084 4.256 4.340 -0.000 0.000 0.239 278 R C 1.579 177.894 176.300 0.026 0.000 1.135 278 R CA 1.192 57.306 56.100 0.023 0.000 0.967 278 R CB -0.822 29.486 30.300 0.014 0.000 0.861 278 R HN 0.560 nan 8.270 nan 0.000 0.442 279 E N 0.273 120.492 120.200 0.031 0.000 2.347 279 E HA -0.025 4.325 4.350 -0.000 0.000 0.196 279 E C 1.635 178.256 176.600 0.035 0.000 1.008 279 E CA 0.753 57.172 56.400 0.032 0.000 0.852 279 E CB -0.167 29.556 29.700 0.038 0.000 0.783 279 E HN 0.416 nan 8.360 nan 0.000 0.505 280 G N 1.641 110.464 108.800 0.039 0.000 2.630 280 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.195 280 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.195 280 G C 0.577 175.497 174.900 0.033 0.000 1.493 280 G CA 0.709 45.833 45.100 0.040 0.000 0.890 280 G HN 0.301 nan 8.290 nan 0.000 0.475 281 A N -0.386 122.453 122.820 0.031 0.000 1.718 281 A HA 0.000 4.320 4.320 -0.000 0.000 0.238 281 A C 0.372 177.969 177.584 0.022 0.000 1.158 281 A CA 1.528 53.580 52.037 0.025 0.000 0.784 281 A CB -1.214 17.799 19.000 0.022 0.000 1.105 281 A HN 0.397 nan 8.150 nan 0.000 0.314 282 K N -0.032 120.382 120.400 0.023 0.000 2.575 282 K HA 0.351 4.671 4.320 -0.000 0.000 0.271 282 K C -0.266 176.347 176.600 0.021 0.000 1.013 282 K CA -0.115 56.184 56.287 0.020 0.000 0.939 282 K CB 1.467 33.979 32.500 0.020 0.000 1.328 282 K HN 0.808 nan 8.250 nan 0.000 0.450 283 Q N 1.191 121.002 119.800 0.018 0.000 1.016 283 Q HA -0.147 4.193 4.340 -0.000 0.000 0.263 283 Q C -1.125 174.887 176.000 0.019 0.000 1.049 283 Q CA 2.095 57.909 55.803 0.018 0.000 0.765 283 Q CB -1.417 27.332 28.738 0.019 0.000 4.006 283 Q HN 1.319 nan 8.270 nan 0.000 0.384 284 S N -1.620 114.092 115.700 0.020 0.000 2.636 284 S HA 0.702 5.172 4.470 -0.000 0.000 0.268 284 S C 0.409 175.021 174.600 0.020 0.000 1.021 284 S CA 0.793 59.006 58.200 0.021 0.000 0.952 284 S CB -1.462 61.750 63.200 0.019 0.000 1.216 284 S HN 2.316 nan 8.310 nan 0.000 0.472 285 E N 0.000 120.213 120.200 0.021 0.000 2.725 285 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 285 E CA 0.000 56.411 56.400 0.019 0.000 0.976 285 E CB 0.000 29.709 29.700 0.015 0.000 0.812 285 E HN 0.000 nan 8.360 nan 0.000 0.440