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 2x74_1_D DATA FIRST_RESID 117 DATA SEQUENCE RPQKPFDKFF XDYIGPLPPS QGYLYVLVVV DGXTGFTWLY PTKAPSTSAT DATA SEQUENCE VKSLNVLTSI AIPRVIHSDQ GAAFTSSTFA EWAKERGIHL EFSXXXXXXX DATA SEQUENCE XXXXERKNSD XKRLLTKLLV GRPTKWYDLL PVVQLAXNNT YSPVLKYTPH DATA SEQUENCE QLLFGIDSNT PFANQDTLDL TREEELSLLQ EIRTSLYH 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 117 R HA 0.000 nan 4.340 nan 0.000 0.208 117 R C 0.000 176.320 176.300 0.033 0.000 0.893 117 R CA 0.000 56.119 56.100 0.032 0.000 0.921 117 R CB 0.000 30.322 30.300 0.037 0.000 0.687 118 P HA 0.279 nan 4.420 nan 0.000 0.276 118 P C -0.286 177.034 177.300 0.032 0.000 1.235 118 P CA -0.211 62.917 63.100 0.046 0.000 0.772 118 P CB 1.516 33.258 31.700 0.069 0.000 0.871 119 Q N 0.914 120.730 119.800 0.026 0.000 2.259 119 Q HA 0.079 4.419 4.340 -0.000 0.000 0.201 119 Q C 0.076 176.089 176.000 0.022 0.000 0.938 119 Q CA 0.911 56.725 55.803 0.018 0.000 0.872 119 Q CB 0.331 29.074 28.738 0.009 0.000 0.971 119 Q HN 0.453 nan 8.270 nan 0.000 0.494 120 K N 0.135 120.557 120.400 0.036 0.000 2.482 120 K HA 0.404 4.724 4.320 -0.000 0.000 0.257 120 K C -2.776 173.880 176.600 0.094 0.000 0.969 120 K CA -2.209 54.108 56.287 0.050 0.000 0.842 120 K CB 1.964 34.490 32.500 0.044 0.000 1.359 120 K HN -0.233 nan 8.250 nan 0.000 0.441 121 P HA 0.073 nan 4.420 nan 0.000 0.268 121 P C -0.802 176.731 177.300 0.389 0.000 1.204 121 P CA 0.208 63.438 63.100 0.217 0.000 0.768 121 P CB 0.071 31.899 31.700 0.214 0.000 0.842 122 F N 0.009 120.065 119.950 0.177 0.000 2.937 122 F HA -0.192 4.335 4.527 0.000 0.000 0.290 122 F C 0.986 176.688 175.800 -0.163 0.000 0.802 122 F CA 0.677 58.693 58.000 0.027 0.000 1.336 122 F CB -1.922 37.096 39.000 0.029 0.000 1.438 122 F HN 0.344 nan 8.300 nan 0.000 0.469 123 D N -0.105 120.293 120.400 -0.002 0.000 2.323 123 D HA 0.127 4.767 4.640 -0.000 0.000 0.218 123 D C 0.778 177.008 176.300 -0.117 0.000 0.973 123 D CA 0.876 54.848 54.000 -0.047 0.000 0.890 123 D CB 0.394 41.202 40.800 0.014 0.000 1.011 123 D HN 0.326 nan 8.370 nan 0.000 0.499 124 K N -0.055 120.299 120.400 -0.077 0.000 2.535 124 K HA 0.291 4.611 4.320 -0.000 0.000 0.251 124 K C -1.763 174.987 176.600 0.249 0.000 0.942 124 K CA -0.484 55.815 56.287 0.021 0.000 0.798 124 K CB 1.569 34.163 32.500 0.157 0.000 1.267 124 K HN -0.336 nan 8.250 nan 0.000 0.434 125 F N 3.434 123.464 119.950 0.134 0.000 2.495 125 F HA 0.532 5.059 4.527 -0.000 0.000 0.327 125 F C -0.146 175.770 175.800 0.194 0.000 1.103 125 F CA -1.134 56.979 58.000 0.188 0.000 0.949 125 F CB 0.886 39.955 39.000 0.115 0.000 1.142 125 F HN 0.367 nan 8.300 nan 0.000 0.457 129 Y N 0.996 121.488 120.300 0.320 0.000 2.300 129 Y HA 0.482 5.032 4.550 -0.000 0.000 0.328 129 Y C 0.864 176.882 175.900 0.198 0.000 1.270 129 Y CA -0.352 57.901 58.100 0.256 0.000 1.352 129 Y CB 0.990 39.595 38.460 0.241 0.000 1.286 129 Y HN 0.217 nan 8.280 nan 0.000 0.536 130 I N -0.035 120.736 120.570 0.335 0.000 2.466 130 I HA 1.010 5.180 4.170 -0.000 0.000 0.289 130 I C -0.112 176.047 176.117 0.071 0.000 1.026 130 I CA -0.391 61.004 61.300 0.159 0.000 1.078 130 I CB 1.847 39.868 38.000 0.034 0.000 1.249 130 I HN 0.680 nan 8.210 nan 0.000 0.429 131 G N 4.985 113.752 108.800 -0.055 0.000 2.352 131 G HA2 0.263 4.223 3.960 -0.000 0.000 0.283 131 G HA3 0.263 4.223 3.960 -0.000 0.000 0.283 131 G C -3.292 171.404 174.900 -0.341 0.000 1.308 131 G CA -0.720 44.135 45.100 -0.409 0.000 0.892 131 G HN 0.621 nan 8.290 nan 0.000 0.504 132 P HA 0.592 nan 4.420 nan 0.000 0.274 132 P C -0.509 176.520 177.300 -0.452 0.000 1.231 132 P CA -0.173 62.375 63.100 -0.920 0.000 0.790 132 P CB 1.094 32.493 31.700 -0.500 0.000 0.951 133 L N 2.580 123.569 121.223 -0.389 0.000 2.313 133 L HA 0.483 4.823 4.340 -0.000 0.000 0.268 133 L C -2.114 174.743 176.870 -0.022 0.000 1.010 133 L CA -2.640 52.034 54.840 -0.276 0.000 0.814 133 L CB 1.251 42.945 42.059 -0.608 0.000 1.304 133 L HN 0.251 nan 8.230 nan 0.000 0.441 134 P HA 0.046 nan 4.420 nan 0.000 0.261 134 P C -2.579 174.951 177.300 0.383 0.000 1.183 134 P CA -0.801 62.409 63.100 0.184 0.000 0.761 134 P CB -0.442 31.366 31.700 0.181 0.000 0.785 135 P HA 0.127 nan 4.420 nan 0.000 0.281 135 P C -0.253 177.103 177.300 0.094 0.000 1.286 135 P CA 0.038 63.259 63.100 0.201 0.000 0.772 135 P CB 0.528 32.287 31.700 0.098 0.000 0.862 136 S N 2.272 117.954 115.700 -0.029 0.000 2.536 136 S HA 0.386 4.856 4.470 -0.000 0.000 0.298 136 S C 0.459 174.883 174.600 -0.292 0.000 1.083 136 S CA -0.443 57.635 58.200 -0.204 0.000 0.995 136 S CB 1.449 64.440 63.200 -0.349 0.000 1.058 136 S HN 0.327 nan 8.310 nan 0.000 0.488 137 Q N 1.135 120.784 119.800 -0.251 0.000 2.422 137 Q HA -0.228 4.112 4.340 -0.000 0.000 0.245 137 Q C 1.044 176.848 176.000 -0.328 0.000 0.922 137 Q CA 2.139 57.756 55.803 -0.310 0.000 1.192 137 Q CB -1.569 26.828 28.738 -0.570 0.000 1.641 137 Q HN 2.254 nan 8.270 nan 0.000 0.552 138 G N -2.981 105.663 108.800 -0.261 0.000 2.258 138 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.233 138 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.233 138 G C -0.298 174.419 174.900 -0.305 0.000 1.006 138 G CA 0.066 44.978 45.100 -0.312 0.000 0.620 138 G HN 0.346 nan 8.290 nan 0.000 0.511 139 Y N -0.111 120.102 120.300 -0.145 0.000 2.299 139 Y HA 0.686 5.236 4.550 -0.000 0.000 0.326 139 Y C 1.519 177.571 175.900 0.254 0.000 1.164 139 Y CA -0.141 57.984 58.100 0.040 0.000 1.234 139 Y CB 1.245 39.709 38.460 0.007 0.000 1.219 139 Y HN 0.035 nan 8.280 nan 0.000 0.497 140 L N 1.202 122.729 121.223 0.506 0.000 2.766 140 L HA 0.227 4.567 4.340 -0.000 0.000 0.241 140 L C -0.844 176.169 176.870 0.239 0.000 1.080 140 L CA 0.067 55.142 54.840 0.392 0.000 0.909 140 L CB 0.510 42.758 42.059 0.315 0.000 1.277 140 L HN 0.537 nan 8.230 nan 0.000 0.510 141 Y N -1.157 119.358 120.300 0.358 0.000 2.602 141 Y HA 0.600 5.150 4.550 -0.000 0.000 0.342 141 Y C -0.369 175.751 175.900 0.367 0.000 1.029 141 Y CA -1.126 57.147 58.100 0.288 0.000 1.080 141 Y CB 1.998 40.605 38.460 0.243 0.000 1.284 141 Y HN -0.501 nan 8.280 nan 0.000 0.485 142 V N 2.919 123.105 119.914 0.454 0.000 2.488 142 V HA 0.217 4.337 4.120 -0.000 0.000 0.293 142 V C -1.026 175.213 176.094 0.241 0.000 1.027 142 V CA -0.750 61.748 62.300 0.331 0.000 0.862 142 V CB 1.583 33.518 31.823 0.187 0.000 1.008 142 V HN 0.543 nan 8.190 nan 0.000 0.428 143 L N 7.042 128.336 121.223 0.118 0.000 2.477 143 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 143 L C -0.151 176.733 176.870 0.023 0.000 1.157 143 L CA 0.800 55.500 54.840 -0.233 0.000 0.889 143 L CB 0.891 42.737 42.059 -0.356 0.000 1.158 143 L HN 0.464 nan 8.230 nan 0.000 0.473 144 V N 6.336 126.253 119.914 0.006 0.000 2.394 144 V HA 0.455 4.575 4.120 -0.000 0.000 0.282 144 V C -0.131 176.015 176.094 0.087 0.000 1.031 144 V CA -0.650 61.679 62.300 0.049 0.000 0.881 144 V CB 1.484 33.325 31.823 0.030 0.000 0.982 144 V HN 0.520 nan 8.190 nan 0.000 0.451 145 V N 5.690 125.689 119.914 0.142 0.000 2.487 145 V HA 0.556 4.676 4.120 -0.000 0.000 0.298 145 V C -0.318 175.883 176.094 0.178 0.000 1.028 145 V CA -0.524 61.875 62.300 0.164 0.000 0.860 145 V CB 2.007 33.933 31.823 0.172 0.000 0.991 145 V HN 0.628 nan 8.190 nan 0.000 0.427 146 V N 2.911 122.920 119.914 0.158 0.000 2.540 146 V HA 0.410 4.530 4.120 -0.000 0.000 0.302 146 V C -0.503 175.724 176.094 0.221 0.000 1.035 146 V CA -0.747 61.633 62.300 0.134 0.000 0.873 146 V CB 2.142 34.002 31.823 0.062 0.000 0.992 146 V HN 0.929 nan 8.190 nan 0.000 0.428 147 D N 3.330 123.861 120.400 0.218 0.000 2.325 147 D HA 0.438 5.078 4.640 -0.000 0.000 0.251 147 D C 0.868 177.305 176.300 0.228 0.000 1.196 147 D CA 0.506 54.699 54.000 0.322 0.000 0.866 147 D CB 1.365 42.334 40.800 0.281 0.000 1.101 147 D HN 0.780 nan 8.370 nan 0.000 0.476 151 G N 1.537 110.360 108.800 0.039 0.000 2.189 151 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 151 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 151 G C -0.026 174.860 174.900 -0.023 0.000 0.975 151 G CA 0.171 45.272 45.100 0.002 0.000 0.644 151 G HN 0.896 nan 8.290 nan 0.000 0.537 152 F N 2.726 122.568 119.950 -0.180 0.000 2.578 152 F HA 0.455 4.982 4.527 -0.000 0.000 0.376 152 F C 0.849 176.328 175.800 -0.536 0.000 1.085 152 F CA 1.132 58.908 58.000 -0.374 0.000 1.260 152 F CB 0.770 39.464 39.000 -0.510 0.000 1.095 152 F HN 0.050 nan 8.300 nan 0.000 0.573 153 T N 6.222 120.229 114.554 -0.912 0.000 2.779 153 T HA 0.225 4.575 4.350 -0.000 0.000 0.280 153 T C -0.887 173.401 174.700 -0.686 0.000 0.987 153 T CA -0.486 61.270 62.100 -0.573 0.000 0.966 153 T CB 0.636 69.284 68.868 -0.366 0.000 0.933 153 T HN 0.446 nan 8.240 nan 0.000 0.442 154 W N 4.075 125.278 121.300 -0.162 0.000 2.314 154 W HA 0.446 5.106 4.660 -0.000 0.000 0.310 154 W C -0.718 175.565 176.519 -0.394 0.000 1.075 154 W CA -1.019 56.154 57.345 -0.287 0.000 1.253 154 W CB 0.699 30.017 29.460 -0.237 0.000 1.238 154 W HN 0.400 nan 8.180 nan 0.000 0.440 155 L N 4.724 125.789 121.223 -0.263 0.000 2.264 155 L HA 0.323 4.663 4.340 -0.000 0.000 0.289 155 L C -0.899 175.775 176.870 -0.327 0.000 1.044 155 L CA -0.793 53.927 54.840 -0.200 0.000 0.807 155 L CB 0.180 42.167 42.059 -0.119 0.000 1.192 155 L HN 0.242 nan 8.230 nan 0.000 0.425 156 Y N 4.210 124.566 120.300 0.094 0.000 2.334 156 Y HA 0.349 4.899 4.550 -0.000 0.000 0.336 156 Y C -2.054 173.918 175.900 0.120 0.000 0.960 156 Y CA -2.893 55.262 58.100 0.091 0.000 1.164 156 Y CB 1.160 39.669 38.460 0.082 0.000 1.155 156 Y HN 0.395 nan 8.280 nan 0.000 0.478 157 P HA 0.113 nan 4.420 nan 0.000 0.276 157 P C -0.191 177.243 177.300 0.224 0.000 1.243 157 P CA 0.016 63.221 63.100 0.174 0.000 0.768 157 P CB 1.698 33.367 31.700 -0.052 0.000 0.856 158 T N 1.658 116.515 114.554 0.505 0.000 2.887 158 T HA 0.326 4.676 4.350 -0.000 0.000 0.292 158 T C 0.991 176.079 174.700 0.647 0.000 1.087 158 T CA -0.620 61.838 62.100 0.596 0.000 1.009 158 T CB 1.478 70.625 68.868 0.466 0.000 1.203 158 T HN 0.187 nan 8.240 nan 0.000 0.518 159 K N 0.329 120.958 120.400 0.381 0.000 2.242 159 K HA 0.522 4.842 4.320 -0.000 0.000 0.200 159 K C 0.347 177.048 176.600 0.168 0.000 1.050 159 K CA 0.240 56.650 56.287 0.205 0.000 0.981 159 K CB 0.463 32.972 32.500 0.015 0.000 0.795 159 K HN 0.573 nan 8.250 nan 0.000 0.477 160 A N 1.100 123.915 122.820 -0.009 0.000 2.539 160 A HA 0.397 4.717 4.320 -0.000 0.000 0.296 160 A C -2.648 174.528 177.584 -0.680 0.000 1.073 160 A CA -1.347 50.472 52.037 -0.363 0.000 0.700 160 A CB 1.136 19.981 19.000 -0.259 0.000 1.296 160 A HN -0.131 nan 8.150 nan 0.000 0.405 161 P HA 0.099 nan 4.420 nan 0.000 0.237 161 P C 0.055 176.704 177.300 -1.086 0.000 1.723 161 P CA 0.281 62.449 63.100 -1.554 0.000 0.882 161 P CB -0.620 30.283 31.700 -1.327 0.000 1.810 162 S N -1.838 113.449 115.700 -0.688 0.000 2.672 162 S HA 0.304 4.774 4.470 -0.000 0.000 0.276 162 S C 1.392 175.764 174.600 -0.380 0.000 1.207 162 S CA -0.330 57.606 58.200 -0.440 0.000 1.002 162 S CB 0.532 63.564 63.200 -0.280 0.000 0.998 162 S HN -0.022 nan 8.310 nan 0.000 0.542 163 T N 1.684 116.037 114.554 -0.334 0.000 2.708 163 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 163 T C 2.137 176.715 174.700 -0.203 0.000 1.037 163 T CA 1.790 63.703 62.100 -0.311 0.000 1.146 163 T CB -0.682 68.073 68.868 -0.188 0.000 0.865 163 T HN 0.728 nan 8.240 nan 0.000 0.435 164 S N 1.220 116.832 115.700 -0.147 0.000 2.378 164 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 164 S C 2.302 176.846 174.600 -0.094 0.000 1.052 164 S CA 1.806 59.946 58.200 -0.100 0.000 1.084 164 S CB -0.585 62.569 63.200 -0.076 0.000 0.950 164 S HN 0.548 nan 8.310 nan 0.000 0.440 165 A N 0.052 122.826 122.820 -0.076 0.000 1.968 165 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 165 A C 2.330 179.898 177.584 -0.027 0.000 1.169 165 A CA 1.900 53.932 52.037 -0.009 0.000 0.638 165 A CB -1.247 17.792 19.000 0.065 0.000 0.812 165 A HN 0.652 nan 8.150 nan 0.000 0.446 166 T N -0.056 114.456 114.554 -0.070 0.000 2.674 166 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 166 T C 1.882 176.446 174.700 -0.227 0.000 1.039 166 T CA 1.573 63.596 62.100 -0.129 0.000 1.150 166 T CB -0.682 68.020 68.868 -0.277 0.000 0.864 166 T HN 0.137 nan 8.240 nan 0.000 0.427 167 V N 1.884 121.598 119.914 -0.333 0.000 2.278 167 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 167 V C 2.624 178.559 176.094 -0.265 0.000 1.062 167 V CA 1.855 63.815 62.300 -0.566 0.000 1.038 167 V CB -0.665 30.833 31.823 -0.541 0.000 0.646 167 V HN 0.293 nan 8.190 nan 0.000 0.447 168 K N 0.885 121.194 120.400 -0.151 0.000 2.001 168 K HA -0.159 4.161 4.320 -0.000 0.000 0.214 168 K C 2.365 178.885 176.600 -0.132 0.000 1.050 168 K CA 2.281 58.522 56.287 -0.077 0.000 0.934 168 K CB -0.998 31.486 32.500 -0.027 0.000 0.718 168 K HN 0.493 nan 8.250 nan 0.000 0.443 169 S N 0.630 116.187 115.700 -0.238 0.000 2.382 169 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 169 S C 1.927 176.198 174.600 -0.549 0.000 1.027 169 S CA 1.261 59.114 58.200 -0.578 0.000 0.991 169 S CB -0.235 62.515 63.200 -0.749 0.000 0.823 169 S HN 0.239 nan 8.310 nan 0.000 0.469 170 L N 1.251 122.317 121.223 -0.262 0.000 2.217 170 L HA -0.027 4.313 4.340 -0.000 0.000 0.211 170 L C 2.056 179.010 176.870 0.139 0.000 1.107 170 L CA 0.631 55.452 54.840 -0.032 0.000 0.783 170 L CB -0.536 41.572 42.059 0.082 0.000 0.919 170 L HN 0.226 nan 8.230 nan 0.000 0.442 171 N N -0.316 118.462 118.700 0.130 0.000 2.166 171 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 171 N C 1.840 177.406 175.510 0.094 0.000 1.019 171 N CA 1.010 54.172 53.050 0.186 0.000 0.856 171 N CB -0.282 38.316 38.487 0.185 0.000 0.993 171 N HN 0.025 nan 8.380 nan 0.000 0.426 172 V N 1.253 121.180 119.914 0.021 0.000 2.261 172 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 172 V C 2.351 178.477 176.094 0.053 0.000 1.047 172 V CA 1.147 63.472 62.300 0.041 0.000 1.015 172 V CB -0.551 31.297 31.823 0.042 0.000 0.642 172 V HN 0.344 nan 8.190 nan 0.000 0.446 173 L N 1.200 122.419 121.223 -0.007 0.000 1.994 173 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 173 L C 2.658 179.599 176.870 0.119 0.000 1.071 173 L CA 3.001 57.825 54.840 -0.026 0.000 0.745 173 L CB -1.295 40.669 42.059 -0.159 0.000 0.892 173 L HN 0.668 nan 8.230 nan 0.000 0.431 174 T N -4.036 110.625 114.554 0.178 0.000 3.155 174 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 174 T C 1.874 176.625 174.700 0.086 0.000 1.160 174 T CA 0.941 63.160 62.100 0.199 0.000 1.075 174 T CB -0.321 68.670 68.868 0.206 0.000 0.921 174 T HN 0.251 nan 8.240 nan 0.000 0.533 175 S N 1.263 117.004 115.700 0.069 0.000 2.382 175 S HA 0.072 4.542 4.470 -0.000 0.000 0.228 175 S C 1.795 176.380 174.600 -0.025 0.000 1.027 175 S CA 1.009 59.226 58.200 0.029 0.000 0.991 175 S CB -0.357 62.872 63.200 0.049 0.000 0.823 175 S HN 0.575 nan 8.310 nan 0.000 0.469 176 I N 0.886 121.429 120.570 -0.044 0.000 2.233 176 I HA 0.024 4.194 4.170 -0.000 0.000 0.243 176 I C 0.900 176.767 176.117 -0.417 0.000 1.093 176 I CA 0.735 61.919 61.300 -0.194 0.000 1.380 176 I CB -0.082 37.827 38.000 -0.152 0.000 1.067 176 I HN 0.244 nan 8.210 nan 0.000 0.413 177 A N -0.072 122.488 122.820 -0.433 0.000 2.599 177 A HA 0.506 4.826 4.320 -0.000 0.000 0.294 177 A C -1.027 176.544 177.584 -0.021 0.000 1.055 177 A CA -0.709 51.115 52.037 -0.356 0.000 0.683 177 A CB 0.819 19.409 19.000 -0.684 0.000 1.278 177 A HN -0.027 nan 8.150 nan 0.000 0.412 178 I N 2.532 123.082 120.570 -0.033 0.000 2.471 178 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 178 I C -1.946 174.161 176.117 -0.017 0.000 1.079 178 I CA -1.580 59.713 61.300 -0.012 0.000 1.398 178 I CB 0.079 38.028 38.000 -0.084 0.000 1.403 178 I HN 0.379 nan 8.210 nan 0.000 0.530 179 P HA 0.305 nan 4.420 nan 0.000 0.279 179 P C 0.349 177.513 177.300 -0.227 0.000 1.239 179 P CA -0.449 62.423 63.100 -0.380 0.000 0.789 179 P CB 1.136 32.242 31.700 -0.989 0.000 0.933 180 R N 0.763 121.153 120.500 -0.183 0.000 2.119 180 R HA 0.146 4.486 4.340 -0.000 0.000 0.222 180 R C 0.309 176.553 176.300 -0.094 0.000 1.088 180 R CA 0.843 56.875 56.100 -0.113 0.000 0.984 180 R CB 0.119 30.372 30.300 -0.078 0.000 0.884 180 R HN 0.315 nan 8.270 nan 0.000 0.447 181 V N 1.008 120.852 119.914 -0.117 0.000 2.888 181 V HA 0.368 4.488 4.120 -0.000 0.000 0.309 181 V C -1.010 175.029 176.094 -0.093 0.000 1.114 181 V CA -0.778 61.482 62.300 -0.067 0.000 0.940 181 V CB 2.646 34.453 31.823 -0.027 0.000 1.021 181 V HN 0.026 nan 8.190 nan 0.000 0.426 182 I N 3.926 124.454 120.570 -0.070 0.000 2.418 182 I HA 0.422 4.592 4.170 -0.000 0.000 0.287 182 I C -0.510 175.514 176.117 -0.154 0.000 1.008 182 I CA -0.569 60.713 61.300 -0.030 0.000 1.104 182 I CB 1.461 39.521 38.000 0.099 0.000 1.264 182 I HN 0.608 nan 8.210 nan 0.000 0.438 183 H N 5.269 124.126 119.070 -0.356 0.000 2.527 183 H HA 0.551 5.107 4.556 -0.000 0.000 0.321 183 H C -0.908 174.143 175.328 -0.461 0.000 1.087 183 H CA 0.256 55.957 56.048 -0.579 0.000 1.337 183 H CB 1.716 30.691 29.762 -1.312 0.000 1.440 183 H HN 0.649 nan 8.280 nan 0.000 0.490 184 S N 3.437 118.853 115.700 -0.474 0.000 2.570 184 S HA 0.201 4.671 4.470 -0.000 0.000 0.270 184 S C -1.385 173.110 174.600 -0.176 0.000 1.149 184 S CA -0.899 57.077 58.200 -0.373 0.000 0.837 184 S CB 1.124 63.929 63.200 -0.657 0.000 1.124 184 S HN 0.824 nan 8.310 nan 0.000 0.465 185 D N 1.469 121.814 120.400 -0.091 0.000 2.362 185 D HA 0.150 4.790 4.640 -0.000 0.000 0.242 185 D C 0.270 176.671 176.300 0.168 0.000 1.132 185 D CA -0.219 53.826 54.000 0.075 0.000 0.907 185 D CB 0.349 41.222 40.800 0.122 0.000 1.195 185 D HN 0.504 nan 8.370 nan 0.000 0.429 186 Q N 1.138 121.016 119.800 0.130 0.000 2.380 186 Q HA 0.126 4.466 4.340 -0.000 0.000 0.254 186 Q C 0.477 176.529 176.000 0.086 0.000 0.927 186 Q CA -0.322 55.499 55.803 0.030 0.000 0.950 186 Q CB -0.067 28.585 28.738 -0.143 0.000 1.206 186 Q HN 0.594 nan 8.270 nan 0.000 0.414 187 G N -0.466 108.496 108.800 0.270 0.000 2.636 187 G HA2 0.199 4.159 3.960 -0.000 0.000 0.246 187 G HA3 0.199 4.159 3.960 -0.000 0.000 0.246 187 G C 0.947 175.881 174.900 0.058 0.000 1.216 187 G CA 0.168 45.391 45.100 0.204 0.000 0.854 187 G HN 0.388 nan 8.290 nan 0.000 0.572 188 A N 1.296 124.066 122.820 -0.083 0.000 1.883 188 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 188 A C 2.835 180.271 177.584 -0.246 0.000 1.186 188 A CA 2.739 54.688 52.037 -0.147 0.000 0.624 188 A CB -0.997 17.905 19.000 -0.164 0.000 0.822 188 A HN 1.468 nan 8.150 nan 0.000 0.444 189 A N -0.727 121.809 122.820 -0.472 0.000 1.903 189 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 189 A C 1.846 178.968 177.584 -0.770 0.000 1.191 189 A CA 1.891 53.489 52.037 -0.732 0.000 0.638 189 A CB -0.898 17.454 19.000 -1.081 0.000 0.823 189 A HN 0.595 nan 8.150 nan 0.000 0.451 190 F N 0.106 119.915 119.950 -0.236 0.000 2.743 190 F HA 0.075 4.602 4.527 -0.000 0.000 0.297 190 F C 2.255 178.214 175.800 0.264 0.000 1.131 190 F CA 1.189 59.106 58.000 -0.137 0.000 1.426 190 F CB -0.446 38.619 39.000 0.108 0.000 1.116 190 F HN 0.287 nan 8.300 nan 0.000 0.583 191 T N -3.328 111.339 114.554 0.189 0.000 3.054 191 T HA 0.131 4.481 4.350 -0.000 0.000 0.255 191 T C 0.838 175.582 174.700 0.073 0.000 1.035 191 T CA 0.085 62.225 62.100 0.067 0.000 0.941 191 T CB -0.658 68.124 68.868 -0.144 0.000 1.026 191 T HN 0.121 nan 8.240 nan 0.000 0.533 192 S N 1.991 117.743 115.700 0.087 0.000 2.573 192 S HA 0.197 4.667 4.470 -0.000 0.000 0.277 192 S C 1.597 176.284 174.600 0.145 0.000 1.346 192 S CA -0.037 58.209 58.200 0.076 0.000 1.034 192 S CB 1.177 64.399 63.200 0.038 0.000 0.879 192 S HN 0.476 nan 8.310 nan 0.000 0.528 193 S N 1.065 116.822 115.700 0.096 0.000 2.453 193 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 193 S C 1.703 176.374 174.600 0.118 0.000 1.005 193 S CA 0.974 59.233 58.200 0.098 0.000 0.949 193 S CB -1.386 61.849 63.200 0.058 0.000 0.774 193 S HN 0.994 nan 8.310 nan 0.000 0.510 194 T N -1.413 113.220 114.554 0.133 0.000 2.937 194 T HA 0.120 4.470 4.350 -0.000 0.000 0.260 194 T C 1.420 176.262 174.700 0.236 0.000 1.051 194 T CA 0.467 62.657 62.100 0.150 0.000 1.141 194 T CB -0.837 68.102 68.868 0.118 0.000 0.879 194 T HN 0.313 nan 8.240 nan 0.000 0.459 195 F N 2.575 122.592 119.950 0.110 0.000 2.365 195 F HA 0.309 4.836 4.527 -0.000 0.000 0.300 195 F C 2.451 178.398 175.800 0.243 0.000 1.090 195 F CA 0.240 58.340 58.000 0.167 0.000 1.408 195 F CB -0.522 38.536 39.000 0.096 0.000 1.060 195 F HN 0.268 nan 8.300 nan 0.000 0.534 196 A N -0.608 122.341 122.820 0.215 0.000 1.970 196 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 196 A C 2.017 179.625 177.584 0.040 0.000 1.170 196 A CA 1.531 53.636 52.037 0.113 0.000 0.645 196 A CB -0.537 18.551 19.000 0.146 0.000 0.816 196 A HN 0.369 nan 8.150 nan 0.000 0.447 197 E N -1.306 118.941 120.200 0.078 0.000 2.170 197 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 197 E C 1.556 178.181 176.600 0.042 0.000 0.981 197 E CA 0.754 57.182 56.400 0.048 0.000 0.830 197 E CB -0.422 29.317 29.700 0.064 0.000 0.775 197 E HN 0.689 nan 8.360 nan 0.000 0.470 198 W N 0.544 121.779 121.300 -0.108 0.000 2.402 198 W HA -0.027 4.633 4.660 -0.000 0.000 0.286 198 W C 1.896 178.287 176.519 -0.213 0.000 1.221 198 W CA 2.141 59.404 57.345 -0.137 0.000 1.257 198 W CB -0.157 29.233 29.460 -0.117 0.000 1.120 198 W HN 0.138 nan 8.180 nan 0.000 0.551 199 A N 0.043 122.778 122.820 -0.141 0.000 1.935 199 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 199 A C 2.046 179.470 177.584 -0.266 0.000 1.178 199 A CA 0.989 52.849 52.037 -0.295 0.000 0.640 199 A CB -0.578 18.279 19.000 -0.238 0.000 0.825 199 A HN 0.117 nan 8.150 nan 0.000 0.447 200 K N 0.248 120.543 120.400 -0.175 0.000 2.009 200 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 200 K C 1.839 178.345 176.600 -0.157 0.000 1.049 200 K CA 1.920 58.128 56.287 -0.132 0.000 0.929 200 K CB -0.310 32.144 32.500 -0.076 0.000 0.714 200 K HN 0.653 nan 8.250 nan 0.000 0.440 201 E N 0.176 120.262 120.200 -0.190 0.000 2.097 201 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 201 E C 1.385 177.853 176.600 -0.219 0.000 1.000 201 E CA 1.178 57.464 56.400 -0.189 0.000 0.804 201 E CB 0.021 29.598 29.700 -0.205 0.000 0.740 201 E HN 0.247 nan 8.360 nan 0.000 0.454 202 R N -0.195 120.118 120.500 -0.312 0.000 2.609 202 R HA 0.200 4.540 4.340 -0.000 0.000 0.326 202 R C 0.503 176.669 176.300 -0.223 0.000 1.090 202 R CA 0.516 56.445 56.100 -0.285 0.000 1.072 202 R CB -0.223 29.847 30.300 -0.383 0.000 1.330 202 R HN 0.117 nan 8.270 nan 0.000 0.572 203 G N 1.887 110.580 108.800 -0.179 0.000 2.314 203 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.292 203 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.292 203 G C -0.214 174.617 174.900 -0.115 0.000 1.059 203 G CA 0.289 45.315 45.100 -0.123 0.000 0.982 203 G HN 0.480 nan 8.290 nan 0.000 0.505 204 I N 0.610 121.097 120.570 -0.139 0.000 2.389 204 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 204 I C 0.575 176.642 176.117 -0.083 0.000 0.999 204 I CA -1.076 60.156 61.300 -0.114 0.000 1.129 204 I CB 1.461 39.373 38.000 -0.147 0.000 1.288 204 I HN 0.201 nan 8.210 nan 0.000 0.444 205 H N 7.077 126.071 119.070 -0.127 0.000 2.646 205 H HA 0.407 4.963 4.556 -0.000 0.000 0.325 205 H C -1.021 174.201 175.328 -0.176 0.000 1.075 205 H CA -0.267 55.702 56.048 -0.131 0.000 1.421 205 H CB 1.207 30.902 29.762 -0.111 0.000 1.461 205 H HN 0.481 nan 8.280 nan 0.000 0.525 206 L N 4.449 125.323 121.223 -0.582 0.000 2.312 206 L HA 0.218 4.558 4.340 -0.000 0.000 0.281 206 L C 0.375 176.817 176.870 -0.712 0.000 1.070 206 L CA -0.177 54.311 54.840 -0.586 0.000 0.805 206 L CB 1.195 42.873 42.059 -0.636 0.000 1.174 206 L HN 0.611 nan 8.230 nan 0.000 0.434 207 E N 2.994 122.804 120.200 -0.650 0.000 2.149 207 E HA 0.373 4.723 4.350 -0.000 0.000 0.255 207 E C -1.474 174.684 176.600 -0.738 0.000 0.888 207 E CA -0.582 55.501 56.400 -0.528 0.000 0.742 207 E CB 0.658 30.177 29.700 -0.300 0.000 1.164 207 E HN 0.231 nan 8.360 nan 0.000 0.422 208 F N 1.558 121.373 119.950 -0.225 0.000 2.404 208 F HA 0.374 4.901 4.527 -0.000 0.000 0.339 208 F C 0.927 176.620 175.800 -0.178 0.000 1.105 208 F CA -0.655 57.215 58.000 -0.218 0.000 1.087 208 F CB 1.614 40.562 39.000 -0.087 0.000 1.143 208 F HN 0.222 nan 8.300 nan 0.000 0.491 222 R N 1.646 122.154 120.500 0.012 0.000 2.093 222 R HA -0.002 4.338 4.340 -0.000 0.000 0.224 222 R C 2.042 178.336 176.300 -0.010 0.000 1.101 222 R CA 1.548 57.652 56.100 0.007 0.000 0.979 222 R CB 0.145 30.447 30.300 0.005 0.000 0.877 222 R HN -0.096 nan 8.270 nan 0.000 0.441 223 K N 0.616 120.998 120.400 -0.030 0.000 2.211 223 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 223 K C 1.218 177.782 176.600 -0.061 0.000 1.050 223 K CA 1.685 57.944 56.287 -0.046 0.000 0.945 223 K CB -0.456 32.010 32.500 -0.057 0.000 0.732 223 K HN 0.430 nan 8.250 nan 0.000 0.451 224 N N 1.090 119.754 118.700 -0.059 0.000 2.446 224 N HA -0.105 4.635 4.740 -0.000 0.000 0.179 224 N C 1.551 177.061 175.510 -0.000 0.000 1.054 224 N CA 0.968 53.994 53.050 -0.040 0.000 0.905 224 N CB 0.125 38.600 38.487 -0.019 0.000 0.973 224 N HN 0.207 nan 8.380 nan 0.000 0.448 225 S N -1.541 114.163 115.700 0.007 0.000 2.470 225 S HA 0.073 4.543 4.470 -0.000 0.000 0.222 225 S C 0.549 175.144 174.600 -0.009 0.000 1.024 225 S CA -0.313 57.896 58.200 0.015 0.000 0.931 225 S CB -0.128 63.090 63.200 0.030 0.000 0.791 225 S HN 0.058 nan 8.310 nan 0.000 0.513 229 R N 1.725 122.202 120.500 -0.037 0.000 2.120 229 R HA 0.062 4.402 4.340 -0.000 0.000 0.234 229 R C 2.121 178.387 176.300 -0.057 0.000 1.123 229 R CA 1.113 57.188 56.100 -0.042 0.000 0.975 229 R CB -0.046 30.235 30.300 -0.031 0.000 0.866 229 R HN 0.148 nan 8.270 nan 0.000 0.446 230 L N 0.551 121.734 121.223 -0.067 0.000 2.141 230 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 230 L C 2.025 178.843 176.870 -0.085 0.000 1.094 230 L CA 0.672 55.464 54.840 -0.079 0.000 0.763 230 L CB -0.044 41.954 42.059 -0.102 0.000 0.908 230 L HN 0.229 nan 8.230 nan 0.000 0.437 231 L N -1.267 119.904 121.223 -0.088 0.000 2.084 231 L HA -0.103 4.237 4.340 -0.000 0.000 0.202 231 L C 2.394 179.198 176.870 -0.111 0.000 1.074 231 L CA 1.949 56.732 54.840 -0.094 0.000 0.757 231 L CB -0.704 41.302 42.059 -0.088 0.000 0.918 231 L HN 0.129 nan 8.230 nan 0.000 0.444 232 T N 0.462 114.949 114.554 -0.112 0.000 2.624 232 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 232 T C 1.678 176.294 174.700 -0.140 0.000 1.041 232 T CA 2.264 64.278 62.100 -0.145 0.000 1.159 232 T CB -0.317 68.484 68.868 -0.112 0.000 0.863 232 T HN 0.427 nan 8.240 nan 0.000 0.434 233 K N 1.623 121.964 120.400 -0.098 0.000 2.280 233 K HA 0.043 4.363 4.320 -0.000 0.000 0.202 233 K C 1.941 178.498 176.600 -0.073 0.000 1.047 233 K CA 1.306 57.545 56.287 -0.079 0.000 0.942 233 K CB -0.748 31.717 32.500 -0.059 0.000 0.739 233 K HN 0.331 nan 8.250 nan 0.000 0.457 234 L N 0.195 121.371 121.223 -0.077 0.000 2.131 234 L HA 0.021 4.361 4.340 -0.000 0.000 0.206 234 L C 2.285 179.125 176.870 -0.050 0.000 1.087 234 L CA 0.741 55.547 54.840 -0.056 0.000 0.767 234 L CB -0.373 41.653 42.059 -0.054 0.000 0.917 234 L HN 0.131 nan 8.230 nan 0.000 0.441 235 L N -1.279 119.871 121.223 -0.121 0.000 2.049 235 L HA -0.098 4.242 4.340 -0.000 0.000 0.203 235 L C 2.548 179.271 176.870 -0.245 0.000 1.074 235 L CA 0.487 55.203 54.840 -0.208 0.000 0.749 235 L CB -0.595 41.173 42.059 -0.485 0.000 0.907 235 L HN -0.039 nan 8.230 nan 0.000 0.439 236 V N 0.875 120.637 119.914 -0.253 0.000 2.324 236 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 236 V C 2.673 178.741 176.094 -0.043 0.000 1.060 236 V CA 2.149 64.356 62.300 -0.155 0.000 1.042 236 V CB -1.440 30.303 31.823 -0.134 0.000 0.650 236 V HN 0.621 nan 8.190 nan 0.000 0.450 237 G N 1.276 110.057 108.800 -0.032 0.000 2.469 237 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 237 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 237 G C 0.962 175.887 174.900 0.041 0.000 1.136 237 G CA 0.571 45.672 45.100 0.002 0.000 0.759 237 G HN 0.588 nan 8.290 nan 0.000 0.562 238 R N 0.418 120.969 120.500 0.086 0.000 2.505 238 R HA 0.274 4.614 4.340 -0.000 0.000 0.284 238 R C -2.566 173.886 176.300 0.253 0.000 1.324 238 R CA -1.901 54.281 56.100 0.136 0.000 1.432 238 R CB 1.410 31.788 30.300 0.131 0.000 1.107 238 R HN 0.092 nan 8.270 nan 0.000 0.587 239 P HA -0.101 nan 4.420 nan 0.000 0.220 239 P C 1.171 178.645 177.300 0.290 0.000 1.148 239 P CA 1.325 64.589 63.100 0.273 0.000 0.803 239 P CB 0.292 32.075 31.700 0.138 0.000 0.782 240 T N -4.154 110.499 114.554 0.164 0.000 3.040 240 T HA 0.184 4.534 4.350 -0.000 0.000 0.252 240 T C 1.562 176.266 174.700 0.008 0.000 1.064 240 T CA 0.369 62.510 62.100 0.068 0.000 1.110 240 T CB -0.238 68.656 68.868 0.044 0.000 0.921 240 T HN 0.088 nan 8.240 nan 0.000 0.480 241 K N 0.511 120.948 120.400 0.062 0.000 2.276 241 K HA 0.184 4.504 4.320 -0.000 0.000 0.198 241 K C 2.259 178.868 176.600 0.014 0.000 1.052 241 K CA 0.500 56.805 56.287 0.031 0.000 0.984 241 K CB -0.155 32.382 32.500 0.061 0.000 0.836 241 K HN 0.514 nan 8.250 nan 0.000 0.490 242 W N 1.263 122.601 121.300 0.062 0.000 2.290 242 W HA -0.344 4.316 4.660 -0.000 0.000 0.318 242 W C 1.624 178.181 176.519 0.062 0.000 1.248 242 W CA 1.042 58.416 57.345 0.048 0.000 1.263 242 W CB -1.442 28.042 29.460 0.040 0.000 1.147 242 W HN 0.103 nan 8.180 nan 0.000 0.494 243 Y N 2.872 122.752 120.300 -0.700 0.000 2.207 243 Y HA -0.257 4.293 4.550 -0.000 0.000 0.287 243 Y C 2.153 177.920 175.900 -0.221 0.000 1.156 243 Y CA 2.620 60.364 58.100 -0.593 0.000 1.182 243 Y CB -0.783 37.190 38.460 -0.813 0.000 0.979 243 Y HN -0.149 nan 8.280 nan 0.000 0.521 244 D N -0.117 120.193 120.400 -0.150 0.000 2.317 244 D HA -0.040 4.600 4.640 -0.000 0.000 0.211 244 D C 1.641 177.864 176.300 -0.128 0.000 0.966 244 D CA 0.942 54.854 54.000 -0.146 0.000 0.876 244 D CB 0.060 40.850 40.800 -0.018 0.000 0.927 244 D HN 0.435 nan 8.370 nan 0.000 0.519 245 L N 0.292 121.473 121.223 -0.072 0.000 2.585 245 L HA 0.097 4.437 4.340 -0.000 0.000 0.226 245 L C 2.161 179.010 176.870 -0.034 0.000 1.113 245 L CA -0.145 54.677 54.840 -0.029 0.000 0.876 245 L CB 0.399 42.475 42.059 0.029 0.000 1.072 245 L HN 0.016 nan 8.230 nan 0.000 0.468 246 L N 1.470 122.655 121.223 -0.063 0.000 1.990 246 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 246 L C -0.233 176.575 176.870 -0.103 0.000 1.072 246 L CA 2.463 57.272 54.840 -0.052 0.000 0.755 246 L CB -1.362 40.633 42.059 -0.106 0.000 0.889 246 L HN 0.194 nan 8.230 nan 0.000 0.432 247 P HA -0.124 nan 4.420 nan 0.000 0.218 247 P C 2.023 179.270 177.300 -0.089 0.000 1.148 247 P CA 1.001 64.033 63.100 -0.113 0.000 0.822 247 P CB 0.118 31.751 31.700 -0.111 0.000 0.784 248 V N -0.913 118.954 119.914 -0.079 0.000 2.488 248 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 248 V C 2.414 178.462 176.094 -0.077 0.000 1.046 248 V CA 1.350 63.608 62.300 -0.069 0.000 1.053 248 V CB -0.933 30.856 31.823 -0.056 0.000 0.679 248 V HN -0.042 nan 8.190 nan 0.000 0.458 249 V N -0.114 119.757 119.914 -0.070 0.000 2.287 249 V HA -0.373 3.747 4.120 -0.000 0.000 0.248 249 V C 2.432 178.457 176.094 -0.115 0.000 1.053 249 V CA 2.629 64.882 62.300 -0.077 0.000 1.027 249 V CB -0.576 31.216 31.823 -0.052 0.000 0.646 249 V HN 0.633 nan 8.190 nan 0.000 0.447 250 Q N -0.832 118.887 119.800 -0.135 0.000 2.050 250 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 250 Q C 2.371 178.248 176.000 -0.206 0.000 0.980 250 Q CA 1.684 57.367 55.803 -0.200 0.000 0.840 250 Q CB -0.213 28.399 28.738 -0.209 0.000 0.898 250 Q HN 0.540 nan 8.270 nan 0.000 0.424 251 L N 0.489 121.628 121.223 -0.141 0.000 2.127 251 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 251 L C 1.033 177.838 176.870 -0.108 0.000 1.089 251 L CA 1.230 56.006 54.840 -0.107 0.000 0.757 251 L CB -0.941 41.076 42.059 -0.070 0.000 0.899 251 L HN 0.280 nan 8.230 nan 0.000 0.434 255 N N 0.748 119.466 118.700 0.031 0.000 2.416 255 N HA 0.174 4.914 4.740 -0.000 0.000 0.267 255 N C -0.838 174.727 175.510 0.093 0.000 1.294 255 N CA 0.225 53.349 53.050 0.123 0.000 0.891 255 N CB 1.535 40.104 38.487 0.137 0.000 1.238 255 N HN -0.061 nan 8.380 nan 0.000 0.508 256 T N 0.529 115.144 114.554 0.101 0.000 2.807 256 T HA 0.158 4.508 4.350 -0.000 0.000 0.279 256 T C -0.453 174.362 174.700 0.193 0.000 0.993 256 T CA -0.420 61.766 62.100 0.142 0.000 0.970 256 T CB 1.491 70.438 68.868 0.132 0.000 0.950 256 T HN 0.129 nan 8.240 nan 0.000 0.441 257 Y N 3.324 123.672 120.300 0.079 0.000 2.729 257 Y HA 0.207 4.757 4.550 -0.000 0.000 0.331 257 Y C 0.684 176.539 175.900 -0.075 0.000 1.208 257 Y CA 0.279 58.392 58.100 0.022 0.000 1.521 257 Y CB 0.327 38.787 38.460 0.000 0.000 1.233 257 Y HN 0.556 nan 8.280 nan 0.000 0.539 258 S N 7.983 123.240 115.700 -0.737 0.000 2.457 258 S HA 0.336 4.806 4.470 -0.000 0.000 0.289 258 S C -1.692 172.257 174.600 -1.086 0.000 1.163 258 S CA -1.685 55.902 58.200 -1.021 0.000 1.078 258 S CB 1.244 63.962 63.200 -0.804 0.000 0.987 258 S HN 0.660 nan 8.310 nan 0.000 0.482 259 P HA -0.124 nan 4.420 nan 0.000 0.215 259 P C 1.516 178.635 177.300 -0.301 0.000 1.157 259 P CA 0.877 63.812 63.100 -0.275 0.000 0.874 259 P CB 0.024 31.622 31.700 -0.170 0.000 0.790 260 V N -1.025 118.681 119.914 -0.348 0.000 2.343 260 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 260 V C 2.280 178.251 176.094 -0.205 0.000 1.051 260 V CA 1.681 63.849 62.300 -0.221 0.000 1.036 260 V CB -1.124 30.591 31.823 -0.179 0.000 0.654 260 V HN 0.041 nan 8.190 nan 0.000 0.451 261 L N -0.861 120.192 121.223 -0.283 0.000 2.209 261 L HA 0.134 4.474 4.340 -0.000 0.000 0.207 261 L C 1.529 178.284 176.870 -0.192 0.000 1.094 261 L CA 1.100 55.835 54.840 -0.175 0.000 0.790 261 L CB -0.656 41.317 42.059 -0.143 0.000 0.932 261 L HN 0.344 nan 8.230 nan 0.000 0.447 262 K N -2.308 117.803 120.400 -0.482 0.000 3.553 262 K HA -0.228 4.092 4.320 -0.000 0.000 0.303 262 K C -0.768 175.312 176.600 -0.867 0.000 1.327 262 K CA 0.890 56.821 56.287 -0.594 0.000 0.983 262 K CB -2.239 30.010 32.500 -0.418 0.000 1.275 262 K HN 0.297 nan 8.250 nan 0.000 0.453 263 Y N -0.345 119.723 120.300 -0.387 0.000 2.597 263 Y HA 0.289 4.839 4.550 -0.000 0.000 0.340 263 Y C 0.772 176.563 175.900 -0.181 0.000 1.097 263 Y CA -0.574 57.437 58.100 -0.148 0.000 1.037 263 Y CB 1.206 39.648 38.460 -0.029 0.000 1.305 263 Y HN 0.057 nan 8.280 nan 0.000 0.463 264 T N -1.424 113.236 114.554 0.178 0.000 2.900 264 T HA 0.178 4.528 4.350 -0.000 0.000 0.307 264 T C -2.232 172.579 174.700 0.185 0.000 1.065 264 T CA -1.385 60.813 62.100 0.163 0.000 1.105 264 T CB 1.229 70.246 68.868 0.250 0.000 0.979 264 T HN 0.361 nan 8.240 nan 0.000 0.544 265 P HA 0.011 nan 4.420 nan 0.000 0.225 265 P C 1.132 178.675 177.300 0.405 0.000 1.156 265 P CA 0.808 64.033 63.100 0.208 0.000 0.787 265 P CB -0.101 31.669 31.700 0.116 0.000 0.802 266 H N 0.248 119.546 119.070 0.379 0.000 2.357 266 H HA -0.060 4.496 4.556 -0.000 0.000 0.301 266 H C 1.992 177.542 175.328 0.370 0.000 1.082 266 H CA 1.672 58.042 56.048 0.536 0.000 1.342 266 H CB -0.324 29.690 29.762 0.420 0.000 1.389 266 H HN 0.040 nan 8.280 nan 0.000 0.511 267 Q N -0.554 119.430 119.800 0.307 0.000 2.181 267 Q HA -0.131 4.209 4.340 -0.000 0.000 0.205 267 Q C 1.760 177.768 176.000 0.012 0.000 0.980 267 Q CA 1.104 56.995 55.803 0.147 0.000 0.862 267 Q CB 0.102 28.945 28.738 0.175 0.000 0.905 267 Q HN 0.393 nan 8.270 nan 0.000 0.429 268 L N -0.084 121.155 121.223 0.027 0.000 2.179 268 L HA -0.062 4.277 4.340 -0.000 0.000 0.208 268 L C 1.971 178.785 176.870 -0.093 0.000 1.096 268 L CA 1.242 56.053 54.840 -0.047 0.000 0.779 268 L CB -0.854 41.205 42.059 0.001 0.000 0.922 268 L HN 0.260 nan 8.230 nan 0.000 0.443 269 L N -2.306 118.820 121.223 -0.160 0.000 2.127 269 L HA -0.101 4.239 4.340 -0.000 0.000 0.203 269 L C 1.907 178.454 176.870 -0.537 0.000 1.080 269 L CA 1.040 55.622 54.840 -0.430 0.000 0.768 269 L CB 0.000 41.529 42.059 -0.884 0.000 0.924 269 L HN 0.147 nan 8.230 nan 0.000 0.444 270 F N -0.330 119.463 119.950 -0.263 0.000 2.731 270 F HA 0.386 4.913 4.527 -0.000 0.000 0.298 270 F C 0.930 176.636 175.800 -0.158 0.000 1.106 270 F CA 0.476 58.324 58.000 -0.253 0.000 1.329 270 F CB 0.650 39.374 39.000 -0.460 0.000 1.100 270 F HN 0.062 nan 8.300 nan 0.000 0.592 271 G N 0.418 109.217 108.800 -0.002 0.000 2.653 271 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.656 271 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.656 271 G C 0.229 175.114 174.900 -0.026 0.000 1.419 271 G CA -0.795 44.292 45.100 -0.021 0.000 0.862 271 G HN -0.117 nan 8.290 nan 0.000 0.639 272 I N 0.721 121.238 120.570 -0.088 0.000 2.361 272 I HA -0.053 4.117 4.170 -0.000 0.000 0.251 272 I C 1.874 177.995 176.117 0.005 0.000 1.133 272 I CA 1.894 63.138 61.300 -0.094 0.000 1.413 272 I CB -0.400 37.474 38.000 -0.209 0.000 1.073 272 I HN 0.595 nan 8.210 nan 0.000 0.424 273 D N 0.562 120.962 120.400 0.001 0.000 2.363 273 D HA 0.007 4.647 4.640 -0.000 0.000 0.214 273 D C 0.896 177.208 176.300 0.020 0.000 1.093 273 D CA -0.012 53.999 54.000 0.018 0.000 0.837 273 D CB 0.264 41.070 40.800 0.011 0.000 0.948 273 D HN 0.223 nan 8.370 nan 0.000 0.507 274 S N -0.225 115.493 115.700 0.029 0.000 2.563 274 S HA -0.017 4.453 4.470 -0.000 0.000 0.284 274 S C 0.603 175.216 174.600 0.021 0.000 1.331 274 S CA -0.653 57.569 58.200 0.036 0.000 1.047 274 S CB 0.543 63.781 63.200 0.063 0.000 0.859 274 S HN 0.079 nan 8.310 nan 0.000 0.514 275 N N 1.610 120.308 118.700 -0.003 0.000 2.407 275 N HA 0.039 4.779 4.740 -0.000 0.000 0.250 275 N C -0.048 175.414 175.510 -0.079 0.000 1.236 275 N CA 0.498 53.521 53.050 -0.045 0.000 0.879 275 N CB 0.635 39.091 38.487 -0.051 0.000 1.088 275 N HN 0.780 nan 8.380 nan 0.000 0.450 276 T N 2.874 117.303 114.554 -0.208 0.000 2.869 276 T HA 0.233 4.583 4.350 -0.000 0.000 0.295 276 T C -1.770 172.579 174.700 -0.586 0.000 0.987 276 T CA -1.312 60.489 62.100 -0.497 0.000 1.109 276 T CB 0.610 69.063 68.868 -0.691 0.000 0.932 276 T HN 0.359 nan 8.240 nan 0.000 0.518 277 P HA 0.241 nan 4.420 nan 0.000 0.244 277 P C -0.821 176.370 177.300 -0.182 0.000 1.632 277 P CA -0.120 62.739 63.100 -0.402 0.000 0.944 277 P CB -0.749 30.681 31.700 -0.450 0.000 1.569 278 F N -4.476 115.420 119.950 -0.090 0.000 2.858 278 F HA 0.695 5.222 4.527 -0.000 0.000 0.319 278 F C 0.364 176.142 175.800 -0.037 0.000 1.166 278 F CA -1.193 56.769 58.000 -0.063 0.000 0.899 278 F CB -0.096 38.862 39.000 -0.069 0.000 1.332 278 F HN -0.292 nan 8.300 nan 0.000 0.461 279 A N -0.232 122.760 122.820 0.285 0.000 2.085 279 A HA 0.311 4.631 4.320 -0.000 0.000 0.208 279 A C 0.173 177.897 177.584 0.233 0.000 1.191 279 A CA 0.438 52.580 52.037 0.175 0.000 0.799 279 A CB -0.175 18.879 19.000 0.090 0.000 0.877 279 A HN 0.625 nan 8.150 nan 0.000 0.473 280 N N -0.326 118.533 118.700 0.266 0.000 2.346 280 N HA 0.229 4.969 4.740 -0.000 0.000 0.289 280 N C 0.185 175.671 175.510 -0.039 0.000 1.027 280 N CA -0.179 52.946 53.050 0.125 0.000 0.864 280 N CB 2.020 40.522 38.487 0.025 0.000 1.370 280 N HN 0.165 nan 8.380 nan 0.000 0.481 281 Q N 2.547 122.358 119.800 0.018 0.000 2.124 281 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 281 Q C 0.378 176.236 176.000 -0.236 0.000 0.977 281 Q CA 2.071 57.790 55.803 -0.140 0.000 0.850 281 Q CB 0.166 28.947 28.738 0.073 0.000 0.901 281 Q HN 0.658 nan 8.270 nan 0.000 0.429 282 D N -1.521 118.798 120.400 -0.135 0.000 2.103 282 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 282 D C 1.677 177.888 176.300 -0.148 0.000 0.978 282 D CA 2.012 55.942 54.000 -0.117 0.000 0.829 282 D CB 0.104 40.863 40.800 -0.067 0.000 0.981 282 D HN 0.526 nan 8.370 nan 0.000 0.464 283 T N -2.160 112.304 114.554 -0.150 0.000 3.039 283 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 283 T C 1.230 175.818 174.700 -0.186 0.000 1.052 283 T CA -0.114 61.907 62.100 -0.132 0.000 1.125 283 T CB 0.020 68.841 68.868 -0.079 0.000 0.908 283 T HN 0.179 nan 8.240 nan 0.000 0.473 284 L N 1.471 122.514 121.223 -0.301 0.000 3.717 284 L HA -0.197 4.143 4.340 -0.000 0.000 0.411 284 L C -0.500 176.300 176.870 -0.116 0.000 1.233 284 L CA 0.580 55.194 54.840 -0.378 0.000 0.917 284 L CB -2.417 39.396 42.059 -0.410 0.000 1.902 284 L HN 0.342 nan 8.230 nan 0.000 0.894 285 D N -1.581 118.787 120.400 -0.053 0.000 2.945 285 D HA -0.161 4.479 4.640 -0.000 0.000 0.225 285 D C -0.173 176.113 176.300 -0.023 0.000 1.158 285 D CA 0.977 54.974 54.000 -0.005 0.000 0.805 285 D CB -0.569 40.255 40.800 0.040 0.000 1.098 285 D HN 0.182 nan 8.370 nan 0.000 0.426 286 L N 0.122 121.317 121.223 -0.047 0.000 2.322 286 L HA 0.573 4.913 4.340 -0.000 0.000 0.279 286 L C 1.883 178.732 176.870 -0.035 0.000 1.036 286 L CA 0.371 55.186 54.840 -0.043 0.000 0.807 286 L CB 1.713 43.737 42.059 -0.059 0.000 1.226 286 L HN 0.126 nan 8.230 nan 0.000 0.433 287 T N -1.922 112.617 114.554 -0.026 0.000 3.048 287 T HA 0.278 4.628 4.350 -0.000 0.000 0.254 287 T C 0.854 175.543 174.700 -0.018 0.000 0.942 287 T CA -0.410 61.678 62.100 -0.020 0.000 0.931 287 T CB 0.174 69.034 68.868 -0.014 0.000 1.220 287 T HN 0.307 nan 8.240 nan 0.000 0.503 288 R N 2.028 122.517 120.500 -0.018 0.000 2.641 288 R HA 0.276 4.616 4.340 -0.000 0.000 0.269 288 R C 1.658 177.949 176.300 -0.015 0.000 1.074 288 R CA 0.345 56.437 56.100 -0.014 0.000 1.133 288 R CB 0.715 31.008 30.300 -0.012 0.000 1.029 288 R HN 0.524 nan 8.270 nan 0.000 0.488 289 E N 1.855 122.049 120.200 -0.011 0.000 2.058 289 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 289 E C 0.932 177.526 176.600 -0.011 0.000 0.997 289 E CA 2.035 58.428 56.400 -0.011 0.000 0.801 289 E CB -0.097 29.599 29.700 -0.007 0.000 0.746 289 E HN 0.667 nan 8.360 nan 0.000 0.450 290 E N 1.157 121.353 120.200 -0.007 0.000 2.106 290 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 290 E C 2.013 178.606 176.600 -0.012 0.000 0.984 290 E CA 1.433 57.831 56.400 -0.003 0.000 0.806 290 E CB -0.273 29.431 29.700 0.008 0.000 0.750 290 E HN 0.507 nan 8.360 nan 0.000 0.458 291 E N 0.980 121.169 120.200 -0.018 0.000 2.023 291 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 291 E C 2.096 178.674 176.600 -0.037 0.000 1.003 291 E CA 1.258 57.641 56.400 -0.029 0.000 0.809 291 E CB -0.318 29.363 29.700 -0.032 0.000 0.755 291 E HN 0.236 nan 8.360 nan 0.000 0.449 292 L N 1.067 122.269 121.223 -0.035 0.000 2.191 292 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 292 L C 2.481 179.330 176.870 -0.036 0.000 1.103 292 L CA 0.652 55.468 54.840 -0.040 0.000 0.769 292 L CB -0.349 41.688 42.059 -0.035 0.000 0.908 292 L HN 0.079 nan 8.230 nan 0.000 0.438 293 S N 0.241 115.924 115.700 -0.028 0.000 2.345 293 S HA -0.114 4.356 4.470 -0.000 0.000 0.219 293 S C 1.985 176.567 174.600 -0.029 0.000 1.031 293 S CA 0.927 59.112 58.200 -0.025 0.000 0.984 293 S CB -0.350 62.840 63.200 -0.016 0.000 0.874 293 S HN 0.264 nan 8.310 nan 0.000 0.451 294 L N 0.878 122.084 121.223 -0.028 0.000 1.990 294 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 294 L C 2.502 179.344 176.870 -0.046 0.000 1.072 294 L CA 1.212 56.032 54.840 -0.033 0.000 0.755 294 L CB -0.526 41.516 42.059 -0.030 0.000 0.889 294 L HN 0.280 nan 8.230 nan 0.000 0.432 295 L N 0.132 121.323 121.223 -0.053 0.000 2.043 295 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 295 L C 2.682 179.518 176.870 -0.058 0.000 1.075 295 L CA 2.334 57.135 54.840 -0.065 0.000 0.752 295 L CB -0.770 41.242 42.059 -0.078 0.000 0.891 295 L HN 0.478 nan 8.230 nan 0.000 0.432 296 Q N -1.239 118.531 119.800 -0.051 0.000 2.119 296 Q HA -0.218 4.122 4.340 -0.000 0.000 0.201 296 Q C 1.887 177.860 176.000 -0.045 0.000 0.972 296 Q CA 1.864 57.638 55.803 -0.047 0.000 0.847 296 Q CB -0.528 28.184 28.738 -0.043 0.000 0.903 296 Q HN 0.655 nan 8.270 nan 0.000 0.433 297 E N 0.705 120.879 120.200 -0.043 0.000 2.072 297 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 297 E C 2.069 178.640 176.600 -0.049 0.000 0.985 297 E CA 1.278 57.653 56.400 -0.043 0.000 0.801 297 E CB -0.072 29.605 29.700 -0.039 0.000 0.750 297 E HN 0.454 nan 8.360 nan 0.000 0.452 298 I N 0.789 121.327 120.570 -0.054 0.000 2.226 298 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 298 I C 2.507 178.598 176.117 -0.044 0.000 1.100 298 I CA 1.074 62.335 61.300 -0.064 0.000 1.374 298 I CB -0.116 37.841 38.000 -0.071 0.000 1.057 298 I HN 0.000 nan 8.210 nan 0.000 0.413 299 R N -0.250 120.232 120.500 -0.030 0.000 2.153 299 R HA -0.046 4.293 4.340 -0.000 0.000 0.218 299 R C 2.193 178.490 176.300 -0.006 0.000 1.072 299 R CA 1.432 57.531 56.100 -0.000 0.000 0.990 299 R CB -0.394 29.897 30.300 -0.015 0.000 0.889 299 R HN 0.344 nan 8.270 nan 0.000 0.452 300 T N 0.146 114.678 114.554 -0.036 0.000 2.896 300 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 300 T C 1.830 176.509 174.700 -0.036 0.000 1.050 300 T CA 1.694 63.756 62.100 -0.064 0.000 1.140 300 T CB 0.054 68.886 68.868 -0.060 0.000 0.877 300 T HN 0.354 nan 8.240 nan 0.000 0.457 301 S N -0.179 115.513 115.700 -0.013 0.000 2.559 301 S HA 0.312 4.782 4.470 -0.000 0.000 0.226 301 S C 1.808 176.394 174.600 -0.024 0.000 1.030 301 S CA -0.394 57.807 58.200 0.001 0.000 0.956 301 S CB -0.349 62.833 63.200 -0.030 0.000 0.900 301 S HN 0.293 nan 8.310 nan 0.000 0.510 302 L N -0.032 121.143 121.223 -0.080 0.000 1.989 302 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 302 L C 0.948 177.535 176.870 -0.471 0.000 1.071 302 L CA 1.635 56.276 54.840 -0.332 0.000 0.749 302 L CB -0.149 41.643 42.059 -0.446 0.000 0.890 302 L HN 0.429 nan 8.230 nan 0.000 0.431 303 Y N -1.942 118.404 120.300 0.078 0.000 2.720 303 Y HA 0.331 4.881 4.550 -0.000 0.000 0.268 303 Y C 0.298 176.090 175.900 -0.180 0.000 1.142 303 Y CA -0.641 57.441 58.100 -0.031 0.000 1.193 303 Y CB 0.022 38.450 38.460 -0.053 0.000 1.176 303 Y HN 0.148 nan 8.280 nan 0.000 0.542 304 H N 0.000 119.109 119.070 0.064 0.000 2.539 304 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 304 H CA 0.000 56.074 56.048 0.043 0.000 1.023 304 H CB 0.000 29.786 29.762 0.040 0.000 1.292 304 H HN 0.000 nan 8.280 nan 0.000 0.496