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 1kkl_1_A DATA FIRST_RESID 135 DATA SEQUENCE ERRSMHGVLV DIYGLGVLIT GDSGVGKSET ALELVQRGHR LIADDRVDVY DATA SEQUENCE QQDEQTIVGA APPILSHLLE IRGLGIIDVM NLFGAGAVRE DTTISLIVHL DATA SEQUENCE ENWTPDXXXX XXXXXEQTQL IFDVPVPKIT VPVKVGRNLA IIIEVAAMNF DATA SEQUENCE RAKSMGYDAT KTFEKNLNHL IEHNEE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 135 E C 0.000 176.504 176.600 -0.160 0.000 1.382 135 E CA 0.000 56.216 56.400 -0.306 0.000 0.976 135 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 136 R N 0.933 121.513 120.500 0.132 0.000 2.422 136 R HA 0.601 4.942 4.340 0.000 0.000 0.307 136 R C -0.330 176.164 176.300 0.323 0.000 1.004 136 R CA -0.371 55.890 56.100 0.268 0.000 0.882 136 R CB 1.083 31.469 30.300 0.143 0.000 1.164 136 R HN 0.673 nan 8.270 nan 0.000 0.489 137 R N 2.094 122.834 120.500 0.400 0.000 2.778 137 R HA 0.472 4.812 4.340 0.000 0.000 0.277 137 R C -1.095 175.275 176.300 0.116 0.000 0.977 137 R CA -0.592 55.616 56.100 0.180 0.000 0.950 137 R CB 1.687 31.979 30.300 -0.013 0.000 1.165 137 R HN 0.719 nan 8.270 nan 0.000 0.474 138 S N 3.666 119.405 115.700 0.066 0.000 2.475 138 S HA 0.550 5.021 4.470 0.000 0.000 0.298 138 S C -0.168 174.453 174.600 0.035 0.000 1.119 138 S CA -0.881 57.354 58.200 0.058 0.000 1.085 138 S CB 1.424 64.660 63.200 0.059 0.000 1.028 138 S HN 0.548 nan 8.310 nan 0.000 0.489 139 M N 2.284 121.907 119.600 0.039 0.000 2.664 139 M HA 0.360 4.840 4.480 0.000 0.000 0.314 139 M C -0.893 175.458 176.300 0.085 0.000 1.200 139 M CA -0.658 54.666 55.300 0.040 0.000 0.916 139 M CB 1.849 34.453 32.600 0.006 0.000 1.717 139 M HN 0.929 nan 8.290 nan 0.000 0.470 140 H N 0.428 119.498 119.070 -0.000 0.000 2.594 140 H HA 0.703 5.259 4.556 0.000 0.000 0.304 140 H C -0.358 174.974 175.328 0.006 0.000 1.068 140 H CA 0.651 56.703 56.048 0.005 0.000 1.308 140 H CB 0.476 30.242 29.762 0.008 0.000 1.409 140 H HN 0.762 nan 8.280 nan 0.000 0.460 141 G N 2.235 110.771 108.800 -0.440 0.000 2.333 141 G HA2 0.310 4.270 3.960 0.000 0.000 0.288 141 G HA3 0.310 4.270 3.960 0.000 0.000 0.288 141 G C -1.964 172.810 174.900 -0.209 0.000 1.286 141 G CA -0.209 44.670 45.100 -0.368 0.000 0.865 141 G HN 0.591 nan 8.290 nan 0.000 0.506 142 V N 0.622 120.447 119.914 -0.147 0.000 2.577 142 V HA 0.622 4.742 4.120 0.000 0.000 0.303 142 V C -0.304 175.743 176.094 -0.079 0.000 1.042 142 V CA -0.597 61.647 62.300 -0.094 0.000 0.872 142 V CB 1.649 33.420 31.823 -0.088 0.000 0.998 142 V HN 0.725 nan 8.190 nan 0.000 0.423 143 L N 6.382 127.571 121.223 -0.057 0.000 2.280 143 L HA 0.745 5.085 4.340 0.000 0.000 0.287 143 L C -0.549 176.288 176.870 -0.055 0.000 1.023 143 L CA -0.491 54.315 54.840 -0.057 0.000 0.819 143 L CB 1.464 43.499 42.059 -0.041 0.000 1.212 143 L HN 0.668 nan 8.230 nan 0.000 0.420 144 V N 0.447 120.315 119.914 -0.077 0.000 2.864 144 V HA 0.539 4.660 4.120 0.000 0.000 0.314 144 V C -0.777 175.261 176.094 -0.094 0.000 1.073 144 V CA -0.893 61.359 62.300 -0.080 0.000 0.956 144 V CB 2.034 33.796 31.823 -0.102 0.000 1.023 144 V HN 0.640 nan 8.190 nan 0.000 0.435 145 D N 2.878 123.236 120.400 -0.070 0.000 2.396 145 D HA 0.455 5.095 4.640 0.000 0.000 0.225 145 D C -0.541 175.702 176.300 -0.094 0.000 1.121 145 D CA -0.156 53.807 54.000 -0.062 0.000 0.853 145 D CB 0.560 41.348 40.800 -0.021 0.000 1.043 145 D HN 0.629 nan 8.370 nan 0.000 0.500 146 I N 4.657 125.118 120.570 -0.180 0.000 2.355 146 I HA 0.185 4.355 4.170 0.000 0.000 0.288 146 I C -0.072 175.962 176.117 -0.139 0.000 0.999 146 I CA -0.879 60.181 61.300 -0.400 0.000 1.163 146 I CB 0.781 38.439 38.000 -0.570 0.000 1.316 146 I HN 0.443 nan 8.210 nan 0.000 0.454 147 Y N 5.065 125.405 120.300 0.067 0.000 3.491 147 Y HA -0.306 4.244 4.550 0.000 0.000 0.215 147 Y C 1.616 177.539 175.900 0.037 0.000 1.219 147 Y CA 0.564 58.706 58.100 0.070 0.000 1.485 147 Y CB -1.463 37.026 38.460 0.048 0.000 1.450 147 Y HN 1.005 nan 8.280 nan 0.000 0.603 148 G N -0.778 108.103 108.800 0.135 0.000 2.225 148 G HA2 -0.334 3.626 3.960 0.000 0.000 0.254 148 G HA3 -0.334 3.626 3.960 0.000 0.000 0.254 148 G C 0.042 174.969 174.900 0.046 0.000 0.988 148 G CA 0.209 45.361 45.100 0.086 0.000 0.625 148 G HN 0.389 nan 8.290 nan 0.000 0.527 149 L N 1.464 122.702 121.223 0.025 0.000 2.289 149 L HA 0.618 4.959 4.340 0.000 0.000 0.285 149 L C 1.234 178.045 176.870 -0.098 0.000 1.049 149 L CA -0.372 54.439 54.840 -0.048 0.000 0.804 149 L CB 1.610 43.609 42.059 -0.100 0.000 1.195 149 L HN 0.174 nan 8.230 nan 0.000 0.428 150 G N 3.199 111.937 108.800 -0.104 0.000 2.360 150 G HA2 0.420 4.380 3.960 0.000 0.000 0.279 150 G HA3 0.420 4.380 3.960 0.000 0.000 0.279 150 G C -0.533 174.276 174.900 -0.152 0.000 1.189 150 G CA -0.185 44.851 45.100 -0.106 0.000 0.941 150 G HN 0.327 nan 8.290 nan 0.000 0.445 151 V N 4.417 124.243 119.914 -0.146 0.000 2.378 151 V HA 0.281 4.401 4.120 0.000 0.000 0.288 151 V C -0.214 175.808 176.094 -0.120 0.000 1.016 151 V CA -0.869 61.336 62.300 -0.159 0.000 0.840 151 V CB 1.401 33.119 31.823 -0.175 0.000 0.994 151 V HN 0.663 nan 8.190 nan 0.000 0.431 152 L N 6.998 128.159 121.223 -0.104 0.000 2.260 152 L HA 0.605 4.945 4.340 0.000 0.000 0.289 152 L C -0.504 176.320 176.870 -0.077 0.000 1.057 152 L CA 0.211 55.002 54.840 -0.082 0.000 0.811 152 L CB 0.849 42.869 42.059 -0.065 0.000 1.184 152 L HN 0.517 nan 8.230 nan 0.000 0.429 153 I N 4.971 125.488 120.570 -0.089 0.000 2.304 153 I HA 0.400 4.570 4.170 0.000 0.000 0.291 153 I C 0.733 176.785 176.117 -0.109 0.000 1.018 153 I CA 0.111 61.354 61.300 -0.094 0.000 1.260 153 I CB 1.198 39.135 38.000 -0.105 0.000 1.390 153 I HN 0.743 nan 8.210 nan 0.000 0.475 154 T N 2.047 116.555 114.554 -0.077 0.000 2.938 154 T HA 0.992 5.342 4.350 0.000 0.000 0.285 154 T C 0.024 174.620 174.700 -0.173 0.000 1.028 154 T CA -0.686 61.379 62.100 -0.059 0.000 1.005 154 T CB 1.892 70.838 68.868 0.131 0.000 1.157 154 T HN 1.086 nan 8.240 nan 0.000 0.550 155 G N 0.450 109.187 108.800 -0.105 0.000 2.326 155 G HA2 0.319 4.279 3.960 0.000 0.000 0.478 155 G HA3 0.319 4.279 3.960 0.000 0.000 0.478 155 G C -1.499 173.412 174.900 0.018 0.000 1.551 155 G CA -1.088 43.886 45.100 -0.210 0.000 0.946 155 G HN 0.862 nan 8.290 nan 0.000 0.671 156 D N 0.425 120.861 120.400 0.061 0.000 2.601 156 D HA 0.311 4.952 4.640 0.000 0.000 0.229 156 D C 1.196 177.562 176.300 0.110 0.000 1.140 156 D CA 1.201 55.261 54.000 0.100 0.000 0.862 156 D CB 0.911 41.749 40.800 0.064 0.000 1.192 156 D HN 0.568 nan 8.370 nan 0.000 0.480 157 S N 0.867 116.649 115.700 0.138 0.000 2.552 157 S HA 0.351 4.821 4.470 0.000 0.000 0.289 157 S C 1.362 176.000 174.600 0.064 0.000 1.304 157 S CA 0.615 58.894 58.200 0.133 0.000 1.063 157 S CB 0.140 63.369 63.200 0.049 0.000 0.848 157 S HN 0.743 nan 8.310 nan 0.000 0.499 158 G N 2.796 111.628 108.800 0.054 0.000 2.218 158 G HA2 -0.242 3.719 3.960 0.000 0.000 0.216 158 G HA3 -0.242 3.719 3.960 0.000 0.000 0.216 158 G C 0.762 175.675 174.900 0.021 0.000 0.994 158 G CA 0.187 45.306 45.100 0.031 0.000 0.637 158 G HN 1.113 nan 8.290 nan 0.000 0.505 159 V N 1.101 121.024 119.914 0.015 0.000 3.141 159 V HA 0.421 4.541 4.120 0.000 0.000 0.265 159 V C 1.944 178.031 176.094 -0.012 0.000 1.126 159 V CA 2.882 65.179 62.300 -0.005 0.000 1.141 159 V CB -0.323 31.480 31.823 -0.034 0.000 0.743 159 V HN 2.281 nan 8.190 nan 0.000 0.492 160 G N 0.128 108.924 108.800 -0.006 0.000 2.207 160 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 160 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 160 G C 0.555 175.439 174.900 -0.027 0.000 1.053 160 G CA 0.465 45.559 45.100 -0.011 0.000 0.764 160 G HN 0.475 nan 8.290 nan 0.000 0.495 161 K N 0.150 120.527 120.400 -0.038 0.000 2.032 161 K HA -0.069 4.251 4.320 0.000 0.000 0.209 161 K C 2.654 179.225 176.600 -0.048 0.000 1.048 161 K CA 1.715 57.964 56.287 -0.063 0.000 0.927 161 K CB -0.242 32.197 32.500 -0.101 0.000 0.712 161 K HN 0.335 nan 8.250 nan 0.000 0.441 162 S N 1.220 116.904 115.700 -0.027 0.000 2.356 162 S HA -0.146 4.324 4.470 0.000 0.000 0.223 162 S C 1.838 176.431 174.600 -0.013 0.000 1.032 162 S CA 1.463 59.655 58.200 -0.014 0.000 1.005 162 S CB -0.181 63.023 63.200 0.007 0.000 0.867 162 S HN 0.272 nan 8.310 nan 0.000 0.449 163 E N 0.904 121.098 120.200 -0.009 0.000 2.077 163 E HA -0.083 4.268 4.350 0.000 0.000 0.193 163 E C 2.312 178.898 176.600 -0.024 0.000 0.989 163 E CA 1.502 57.897 56.400 -0.009 0.000 0.800 163 E CB -0.755 28.943 29.700 -0.004 0.000 0.746 163 E HN 0.373 nan 8.360 nan 0.000 0.452 164 T N 0.431 114.966 114.554 -0.033 0.000 2.746 164 T HA -0.177 4.173 4.350 0.000 0.000 0.267 164 T C 1.920 176.588 174.700 -0.054 0.000 1.039 164 T CA 1.419 63.493 62.100 -0.044 0.000 1.142 164 T CB -0.430 68.407 68.868 -0.051 0.000 0.866 164 T HN 0.301 nan 8.240 nan 0.000 0.444 165 A N 1.292 124.079 122.820 -0.055 0.000 1.940 165 A HA -0.052 4.268 4.320 0.000 0.000 0.219 165 A C 2.232 179.774 177.584 -0.070 0.000 1.176 165 A CA 1.345 53.345 52.037 -0.062 0.000 0.631 165 A CB -0.821 18.148 19.000 -0.052 0.000 0.814 165 A HN 0.412 nan 8.150 nan 0.000 0.446 166 L N 0.109 121.298 121.223 -0.056 0.000 2.042 166 L HA -0.164 4.177 4.340 0.000 0.000 0.210 166 L C 2.236 179.027 176.870 -0.131 0.000 1.076 166 L CA 2.709 57.505 54.840 -0.074 0.000 0.749 166 L CB -0.627 41.424 42.059 -0.013 0.000 0.893 166 L HN 0.607 nan 8.230 nan 0.000 0.432 167 E N -0.932 119.216 120.200 -0.086 0.000 2.204 167 E HA -0.187 4.164 4.350 0.000 0.000 0.194 167 E C 2.192 178.736 176.600 -0.094 0.000 0.989 167 E CA 0.864 57.212 56.400 -0.087 0.000 0.824 167 E CB -0.095 29.575 29.700 -0.050 0.000 0.756 167 E HN 0.605 nan 8.360 nan 0.000 0.477 168 L N 0.363 121.542 121.223 -0.073 0.000 2.109 168 L HA -0.107 4.234 4.340 0.000 0.000 0.207 168 L C 2.680 179.517 176.870 -0.056 0.000 1.086 168 L CA 0.882 55.726 54.840 0.006 0.000 0.760 168 L CB -0.391 41.657 42.059 -0.018 0.000 0.910 168 L HN 0.205 nan 8.230 nan 0.000 0.437 169 V N -2.333 117.471 119.914 -0.183 0.000 2.515 169 V HA -0.229 3.891 4.120 0.000 0.000 0.250 169 V C 2.113 177.944 176.094 -0.438 0.000 1.058 169 V CA 1.346 63.468 62.300 -0.297 0.000 1.064 169 V CB -0.446 31.156 31.823 -0.369 0.000 0.675 169 V HN 0.487 nan 8.190 nan 0.000 0.461 170 Q N 0.278 119.800 119.800 -0.463 0.000 2.167 170 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 170 Q C 2.274 178.123 176.000 -0.252 0.000 0.970 170 Q CA 1.606 57.168 55.803 -0.400 0.000 0.855 170 Q CB -0.136 28.436 28.738 -0.276 0.000 0.911 170 Q HN 0.666 nan 8.270 nan 0.000 0.438 171 R N -0.572 119.786 120.500 -0.236 0.000 2.323 171 R HA 0.041 4.381 4.340 0.000 0.000 0.198 171 R C 0.823 176.852 176.300 -0.452 0.000 0.988 171 R CA 0.613 56.563 56.100 -0.249 0.000 1.041 171 R CB 0.315 30.523 30.300 -0.153 0.000 0.926 171 R HN 0.317 nan 8.270 nan 0.000 0.476 172 G N 0.979 109.509 108.800 -0.450 0.000 2.135 172 G HA2 -0.179 3.782 3.960 0.000 0.000 0.183 172 G HA3 -0.179 3.782 3.960 0.000 0.000 0.183 172 G C -0.255 174.308 174.900 -0.562 0.000 1.004 172 G CA -0.537 44.291 45.100 -0.454 0.000 0.677 172 G HN 0.341 nan 8.290 nan 0.000 0.512 173 H N -0.511 118.441 119.070 -0.196 0.000 2.615 173 H HA 0.677 5.234 4.556 0.000 0.000 0.346 173 H C 0.444 175.682 175.328 -0.151 0.000 1.200 173 H CA -0.463 55.468 56.048 -0.196 0.000 1.264 173 H CB 1.078 30.696 29.762 -0.241 0.000 1.699 173 H HN 0.199 nan 8.280 nan 0.000 0.567 174 R N 0.791 121.302 120.500 0.019 0.000 2.346 174 R HA 0.237 4.577 4.340 0.000 0.000 0.311 174 R C -0.618 175.669 176.300 -0.023 0.000 0.983 174 R CA -0.879 55.210 56.100 -0.018 0.000 0.880 174 R CB 1.040 31.334 30.300 -0.010 0.000 1.100 174 R HN 0.215 nan 8.270 nan 0.000 0.453 175 L N 4.696 125.904 121.223 -0.025 0.000 2.281 175 L HA 0.215 4.556 4.340 0.000 0.000 0.285 175 L C 0.103 176.982 176.870 0.015 0.000 1.074 175 L CA 0.415 55.247 54.840 -0.012 0.000 0.817 175 L CB 0.566 42.623 42.059 -0.003 0.000 1.168 175 L HN 0.717 nan 8.230 nan 0.000 0.434 176 I N 3.744 124.321 120.570 0.011 0.000 2.726 176 I HA 0.356 4.526 4.170 0.000 0.000 0.243 176 I C 0.720 176.863 176.117 0.043 0.000 1.082 176 I CA 0.806 62.125 61.300 0.030 0.000 1.447 176 I CB -0.384 37.622 38.000 0.010 0.000 1.250 176 I HN 0.721 nan 8.210 nan 0.000 0.453 177 A N 0.674 123.506 122.820 0.021 0.000 2.488 177 A HA 0.500 4.820 4.320 0.000 0.000 0.298 177 A C -1.505 176.084 177.584 0.009 0.000 1.044 177 A CA -0.451 51.601 52.037 0.025 0.000 0.693 177 A CB 1.705 20.719 19.000 0.023 0.000 1.272 177 A HN 0.182 nan 8.150 nan 0.000 0.402 178 D N 1.762 122.174 120.400 0.020 0.000 2.308 178 D HA 0.502 5.142 4.640 0.000 0.000 0.242 178 D C 0.585 176.897 176.300 0.021 0.000 1.059 178 D CA 0.738 54.744 54.000 0.010 0.000 0.830 178 D CB 1.212 42.026 40.800 0.023 0.000 1.161 178 D HN 0.555 nan 8.370 nan 0.000 0.494 179 D N 2.080 122.482 120.400 0.003 0.000 3.507 179 D HA -0.239 4.402 4.640 0.000 0.000 0.208 179 D C -0.147 176.220 176.300 0.111 0.000 1.223 179 D CA 1.262 55.301 54.000 0.065 0.000 2.248 179 D CB -0.513 40.352 40.800 0.109 0.000 1.247 179 D HN 0.582 nan 8.370 nan 0.000 0.475 180 R N 0.759 121.306 120.500 0.079 0.000 2.288 180 R HA 0.558 4.898 4.340 0.000 0.000 0.326 180 R C -1.136 175.193 176.300 0.048 0.000 0.959 180 R CA -0.498 55.649 56.100 0.078 0.000 0.834 180 R CB 1.283 31.625 30.300 0.069 0.000 1.157 180 R HN -0.042 nan 8.270 nan 0.000 0.470 181 V N 4.554 124.492 119.914 0.040 0.000 2.334 181 V HA 0.188 4.308 4.120 0.000 0.000 0.281 181 V C -0.555 175.568 176.094 0.049 0.000 1.016 181 V CA -0.842 61.476 62.300 0.030 0.000 0.832 181 V CB 1.353 33.178 31.823 0.004 0.000 0.999 181 V HN 0.730 nan 8.190 nan 0.000 0.439 182 D N 4.230 124.670 120.400 0.066 0.000 2.336 182 D HA 0.348 4.989 4.640 0.000 0.000 0.249 182 D C 0.105 176.480 176.300 0.126 0.000 1.213 182 D CA 0.260 54.320 54.000 0.100 0.000 0.870 182 D CB 1.714 42.579 40.800 0.107 0.000 1.076 182 D HN 0.495 nan 8.370 nan 0.000 0.483 183 V N 1.063 121.067 119.914 0.150 0.000 2.850 183 V HA 0.851 4.971 4.120 0.000 0.000 0.315 183 V C -0.856 175.445 176.094 0.345 0.000 1.064 183 V CA -0.843 61.550 62.300 0.155 0.000 0.979 183 V CB 1.534 33.422 31.823 0.109 0.000 1.039 183 V HN 0.439 nan 8.190 nan 0.000 0.452 184 Y N -0.045 120.364 120.300 0.182 0.000 2.552 184 Y HA 0.616 5.167 4.550 0.001 0.000 0.337 184 Y C -0.748 175.135 175.900 -0.028 0.000 1.094 184 Y CA -1.253 56.872 58.100 0.041 0.000 1.028 184 Y CB 1.623 40.065 38.460 -0.030 0.000 1.321 184 Y HN 0.824 nan 8.280 nan 0.000 0.456 185 Q N 3.394 123.157 119.800 -0.062 0.000 2.295 185 Q HA 0.153 4.493 4.340 0.000 0.000 0.259 185 Q C 0.476 176.535 176.000 0.100 0.000 0.976 185 Q CA -0.076 55.705 55.803 -0.037 0.000 0.923 185 Q CB 1.545 30.206 28.738 -0.127 0.000 1.185 185 Q HN 1.024 nan 8.270 nan 0.000 0.410 186 Q N 3.045 122.878 119.800 0.055 0.000 2.107 186 Q HA -0.038 4.302 4.340 0.000 0.000 0.195 186 Q C -0.302 175.737 176.000 0.065 0.000 0.964 186 Q CA 1.093 56.975 55.803 0.132 0.000 0.833 186 Q CB 0.616 29.402 28.738 0.082 0.000 0.910 186 Q HN 0.693 nan 8.270 nan 0.000 0.465 187 D N -1.109 119.312 120.400 0.034 0.000 2.720 187 D HA 0.138 4.778 4.640 0.000 0.000 0.232 187 D C -0.037 176.277 176.300 0.024 0.000 1.173 187 D CA -0.426 53.590 54.000 0.027 0.000 1.082 187 D CB 0.265 41.080 40.800 0.025 0.000 1.235 187 D HN 0.064 nan 8.370 nan 0.000 0.636 188 E N -0.772 119.442 120.200 0.024 0.000 2.498 188 E HA 0.029 4.379 4.350 0.000 0.000 0.203 188 E C 0.730 177.350 176.600 0.032 0.000 1.013 188 E CA 0.195 56.612 56.400 0.029 0.000 0.927 188 E CB 0.482 30.197 29.700 0.024 0.000 1.012 188 E HN 0.333 nan 8.360 nan 0.000 0.482 189 Q N -0.555 119.263 119.800 0.030 0.000 2.179 189 Q HA 0.094 4.434 4.340 0.000 0.000 0.244 189 Q C 0.525 176.542 176.000 0.029 0.000 0.808 189 Q CA 0.009 55.831 55.803 0.032 0.000 0.955 189 Q CB 0.842 29.597 28.738 0.029 0.000 1.141 189 Q HN -0.006 nan 8.270 nan 0.000 0.485 190 T N -1.141 113.425 114.554 0.021 0.000 2.893 190 T HA 0.713 5.063 4.350 0.000 0.000 0.293 190 T C -0.662 174.026 174.700 -0.021 0.000 1.027 190 T CA -0.753 61.349 62.100 0.004 0.000 0.988 190 T CB 1.786 70.654 68.868 -0.000 0.000 1.043 190 T HN 0.101 nan 8.240 nan 0.000 0.461 191 I N 2.337 122.879 120.570 -0.047 0.000 2.646 191 I HA 0.629 4.799 4.170 0.000 0.000 0.299 191 I C -0.506 175.493 176.117 -0.196 0.000 1.036 191 I CA -1.196 60.045 61.300 -0.098 0.000 1.074 191 I CB 2.088 40.074 38.000 -0.024 0.000 1.258 191 I HN 0.581 nan 8.210 nan 0.000 0.430 192 V N 3.237 122.905 119.914 -0.410 0.000 2.604 192 V HA 0.838 4.958 4.120 0.000 0.000 0.305 192 V C 0.299 176.178 176.094 -0.359 0.000 1.043 192 V CA -0.498 61.532 62.300 -0.450 0.000 0.888 192 V CB 2.053 33.453 31.823 -0.705 0.000 0.995 192 V HN 0.956 nan 8.190 nan 0.000 0.429 193 G N 1.805 110.509 108.800 -0.160 0.000 2.498 193 G HA2 0.939 4.899 3.960 0.000 0.000 0.312 193 G HA3 0.939 4.899 3.960 0.000 0.000 0.312 193 G C -0.894 174.006 174.900 -0.000 0.000 1.230 193 G CA -0.114 44.952 45.100 -0.058 0.000 0.968 193 G HN 1.266 nan 8.290 nan 0.000 0.481 194 A N -0.850 121.995 122.820 0.042 0.000 2.564 194 A HA 0.921 5.241 4.320 0.000 0.000 0.291 194 A C -0.757 176.860 177.584 0.054 0.000 1.102 194 A CA -0.030 52.041 52.037 0.058 0.000 0.660 194 A CB 0.852 19.907 19.000 0.092 0.000 1.283 194 A HN 2.203 nan 8.150 nan 0.000 0.430 195 A N 0.637 123.487 122.820 0.049 0.000 2.324 195 A HA 0.819 5.140 4.320 0.000 0.000 0.330 195 A C -2.781 174.823 177.584 0.033 0.000 1.165 195 A CA -1.706 50.356 52.037 0.041 0.000 0.813 195 A CB 0.085 19.109 19.000 0.039 0.000 1.197 195 A HN 0.466 nan 8.150 nan 0.000 0.484 196 P HA 0.174 nan 4.420 nan 0.000 0.268 196 P C -1.976 175.326 177.300 0.004 0.000 1.204 196 P CA -0.890 62.224 63.100 0.024 0.000 0.768 196 P CB 0.251 31.967 31.700 0.026 0.000 0.842 197 P HA -0.231 nan 4.420 nan 0.000 0.218 197 P C 1.459 178.738 177.300 -0.036 0.000 1.154 197 P CA 1.202 64.284 63.100 -0.030 0.000 0.872 197 P CB -0.224 31.461 31.700 -0.024 0.000 0.790 198 I N -1.545 119.015 120.570 -0.016 0.000 2.454 198 I HA -0.193 3.977 4.170 0.000 0.000 0.254 198 I C 1.446 177.558 176.117 -0.008 0.000 1.156 198 I CA 1.468 62.761 61.300 -0.012 0.000 1.433 198 I CB -0.044 37.956 38.000 -0.001 0.000 1.082 198 I HN -0.076 nan 8.210 nan 0.000 0.432 199 L N -0.410 120.811 121.223 -0.002 0.000 2.616 199 L HA 0.135 4.475 4.340 0.000 0.000 0.229 199 L C 1.233 178.110 176.870 0.010 0.000 1.110 199 L CA -0.219 54.628 54.840 0.012 0.000 0.884 199 L CB -0.077 41.998 42.059 0.026 0.000 1.115 199 L HN 0.056 nan 8.230 nan 0.000 0.481 200 S N 0.088 115.767 115.700 -0.036 0.000 2.626 200 S HA -0.108 4.362 4.470 0.000 0.000 0.303 200 S C 0.909 175.484 174.600 -0.042 0.000 1.256 200 S CA 0.226 58.370 58.200 -0.093 0.000 1.069 200 S CB -0.241 62.798 63.200 -0.270 0.000 0.807 200 S HN 0.575 nan 8.310 nan 0.000 0.500 201 H N 0.311 119.398 119.070 0.029 0.000 3.882 201 H HA -0.164 4.392 4.556 0.001 0.000 0.165 201 H C -0.145 175.208 175.328 0.041 0.000 0.896 201 H CA 1.334 57.404 56.048 0.036 0.000 1.243 201 H CB -2.151 27.632 29.762 0.035 0.000 0.958 201 H HN 0.559 nan 8.280 nan 0.000 0.400 202 L N 0.878 122.190 121.223 0.148 0.000 2.379 202 L HA 0.548 4.888 4.340 0.000 0.000 0.269 202 L C 0.509 177.425 176.870 0.076 0.000 1.084 202 L CA -0.442 54.457 54.840 0.098 0.000 0.802 202 L CB 1.455 43.554 42.059 0.067 0.000 1.175 202 L HN -0.025 nan 8.230 nan 0.000 0.448 203 L N 2.147 123.411 121.223 0.068 0.000 2.436 203 L HA 0.410 4.750 4.340 0.000 0.000 0.268 203 L C -0.608 176.291 176.870 0.048 0.000 0.974 203 L CA -0.480 54.394 54.840 0.055 0.000 0.826 203 L CB 2.479 44.575 42.059 0.061 0.000 1.291 203 L HN 0.576 nan 8.230 nan 0.000 0.406 204 E N 4.705 124.929 120.200 0.040 0.000 2.113 204 E HA 0.433 4.784 4.350 0.000 0.000 0.273 204 E C -1.439 175.180 176.600 0.033 0.000 0.924 204 E CA -0.496 55.926 56.400 0.036 0.000 0.764 204 E CB 1.487 31.209 29.700 0.036 0.000 1.104 204 E HN 0.480 nan 8.360 nan 0.000 0.406 205 I N 3.542 124.131 120.570 0.031 0.000 2.382 205 I HA 0.262 4.432 4.170 0.000 0.000 0.286 205 I C 0.784 176.915 176.117 0.023 0.000 1.002 205 I CA -0.511 60.805 61.300 0.027 0.000 1.135 205 I CB 1.493 39.512 38.000 0.031 0.000 1.288 205 I HN 0.528 nan 8.210 nan 0.000 0.448 206 R N 4.501 125.014 120.500 0.021 0.000 2.486 206 R HA 0.343 4.683 4.340 0.000 0.000 0.304 206 R C 1.177 177.487 176.300 0.016 0.000 0.913 206 R CA 0.867 56.977 56.100 0.018 0.000 1.124 206 R CB -1.259 29.051 30.300 0.017 0.000 0.891 206 R HN 1.198 nan 8.270 nan 0.000 0.410 207 G N 0.490 109.299 108.800 0.014 0.000 2.490 207 G HA2 -0.287 3.673 3.960 0.000 0.000 0.214 207 G HA3 -0.287 3.673 3.960 0.000 0.000 0.214 207 G C 1.263 176.171 174.900 0.013 0.000 1.151 207 G CA 0.504 45.612 45.100 0.013 0.000 0.684 207 G HN 0.661 nan 8.290 nan 0.000 0.518 208 L N 0.979 122.212 121.223 0.016 0.000 2.168 208 L HA 0.463 4.803 4.340 0.000 0.000 0.203 208 L C 2.006 178.886 176.870 0.016 0.000 1.078 208 L CA 1.482 56.332 54.840 0.017 0.000 0.780 208 L CB -0.748 41.324 42.059 0.022 0.000 0.939 208 L HN 1.448 nan 8.230 nan 0.000 0.451 209 G N 0.397 109.208 108.800 0.019 0.000 2.443 209 G HA2 -0.172 3.788 3.960 0.000 0.000 0.209 209 G HA3 -0.172 3.788 3.960 0.000 0.000 0.209 209 G C -0.885 174.029 174.900 0.024 0.000 1.176 209 G CA -0.668 44.444 45.100 0.019 0.000 1.074 209 G HN -0.030 nan 8.290 nan 0.000 0.577 210 I N 2.036 122.620 120.570 0.023 0.000 2.365 210 I HA 0.628 4.798 4.170 0.000 0.000 0.291 210 I C 0.788 176.923 176.117 0.031 0.000 1.004 210 I CA -0.577 60.740 61.300 0.029 0.000 1.311 210 I CB 1.294 39.310 38.000 0.027 0.000 1.401 210 I HN 0.718 nan 8.210 nan 0.000 0.491 211 I N 1.339 121.935 120.570 0.043 0.000 2.689 211 I HA 0.625 4.796 4.170 0.000 0.000 0.299 211 I C -1.049 175.106 176.117 0.063 0.000 1.059 211 I CA -0.777 60.550 61.300 0.046 0.000 1.055 211 I CB 2.250 40.285 38.000 0.060 0.000 1.243 211 I HN 0.345 nan 8.210 nan 0.000 0.425 212 D N 4.710 125.140 120.400 0.051 0.000 2.454 212 D HA 0.225 4.865 4.640 0.000 0.000 0.225 212 D C 0.964 177.304 176.300 0.067 0.000 1.081 212 D CA -0.568 53.477 54.000 0.074 0.000 0.864 212 D CB 1.996 42.832 40.800 0.060 0.000 1.040 212 D HN 0.575 nan 8.370 nan 0.000 0.517 213 V N 2.843 122.837 119.914 0.133 0.000 2.759 213 V HA -0.160 3.961 4.120 0.000 0.000 0.256 213 V C 2.087 178.274 176.094 0.154 0.000 1.080 213 V CA 1.340 63.798 62.300 0.263 0.000 1.101 213 V CB -0.835 31.159 31.823 0.284 0.000 0.698 213 V HN 0.509 nan 8.190 nan 0.000 0.477 214 M N 1.871 121.465 119.600 -0.009 0.000 2.229 214 M HA -0.055 4.425 4.480 0.000 0.000 0.264 214 M C 1.930 178.202 176.300 -0.047 0.000 1.063 214 M CA 2.117 57.346 55.300 -0.120 0.000 1.114 214 M CB -1.049 31.348 32.600 -0.339 0.000 1.387 214 M HN 0.503 nan 8.290 nan 0.000 0.420 215 N N -0.238 118.442 118.700 -0.033 0.000 2.376 215 N HA -0.028 4.712 4.740 0.000 0.000 0.177 215 N C 1.446 176.862 175.510 -0.157 0.000 1.024 215 N CA 0.942 53.955 53.050 -0.062 0.000 0.893 215 N CB 0.135 38.602 38.487 -0.034 0.000 0.980 215 N HN 0.475 nan 8.380 nan 0.000 0.439 216 L N -0.928 120.127 121.223 -0.281 0.000 2.416 216 L HA 0.148 4.488 4.340 0.000 0.000 0.216 216 L C 0.688 177.007 176.870 -0.918 0.000 1.098 216 L CA 0.427 54.877 54.840 -0.651 0.000 0.840 216 L CB 0.033 41.534 42.059 -0.930 0.000 0.981 216 L HN 0.056 nan 8.230 nan 0.000 0.462 217 F N -0.741 119.184 119.950 -0.041 0.000 2.817 217 F HA 0.458 4.985 4.527 0.000 0.000 0.333 217 F C 1.270 177.039 175.800 -0.053 0.000 1.085 217 F CA 0.097 58.070 58.000 -0.046 0.000 1.170 217 F CB 0.493 39.462 39.000 -0.052 0.000 1.066 217 F HN 0.019 nan 8.300 nan 0.000 0.564 218 G N 1.109 109.942 108.800 0.056 0.000 2.757 218 G HA2 -0.014 3.946 3.960 0.000 0.000 0.638 218 G HA3 -0.014 3.946 3.960 0.000 0.000 0.638 218 G C 0.831 175.728 174.900 -0.005 0.000 1.344 218 G CA -0.398 44.710 45.100 0.015 0.000 0.855 218 G HN 0.470 nan 8.290 nan 0.000 0.537 219 A N -0.603 122.206 122.820 -0.019 0.000 1.986 219 A HA 0.176 4.496 4.320 0.000 0.000 0.220 219 A C 2.831 180.399 177.584 -0.027 0.000 1.171 219 A CA 2.764 54.782 52.037 -0.032 0.000 0.640 219 A CB -0.900 18.093 19.000 -0.011 0.000 0.811 219 A HN 2.469 nan 8.150 nan 0.000 0.451 220 G N -1.562 107.231 108.800 -0.011 0.000 2.708 220 G HA2 0.186 4.146 3.960 0.000 0.000 0.210 220 G HA3 0.186 4.146 3.960 0.000 0.000 0.210 220 G C 1.102 175.982 174.900 -0.033 0.000 1.141 220 G CA 0.968 46.057 45.100 -0.018 0.000 0.788 220 G HN 0.835 nan 8.290 nan 0.000 0.531 221 A N -0.570 122.233 122.820 -0.029 0.000 2.303 221 A HA 0.589 4.909 4.320 0.000 0.000 0.217 221 A C 0.877 178.424 177.584 -0.061 0.000 1.205 221 A CA 0.823 52.832 52.037 -0.048 0.000 0.875 221 A CB 0.240 19.248 19.000 0.013 0.000 0.910 221 A HN 0.705 nan 8.150 nan 0.000 0.501 222 V N -3.342 116.525 119.914 -0.078 0.000 3.155 222 V HA 0.870 4.990 4.120 0.000 0.000 0.313 222 V C -0.587 175.498 176.094 -0.015 0.000 1.162 222 V CA -1.268 60.988 62.300 -0.074 0.000 1.048 222 V CB 1.744 33.427 31.823 -0.233 0.000 1.092 222 V HN 0.317 nan 8.190 nan 0.000 0.447 223 R N -0.441 120.079 120.500 0.033 0.000 2.563 223 R HA 0.517 4.858 4.340 0.000 0.000 0.262 223 R C 0.785 177.131 176.300 0.078 0.000 1.128 223 R CA 0.447 56.575 56.100 0.047 0.000 0.969 223 R CB 1.852 32.167 30.300 0.026 0.000 1.251 223 R HN 1.073 nan 8.270 nan 0.000 0.442 224 E N 2.311 122.560 120.200 0.082 0.000 2.097 224 E HA -0.174 4.176 4.350 0.000 0.000 0.196 224 E C 0.186 176.825 176.600 0.065 0.000 1.000 224 E CA 2.225 58.674 56.400 0.081 0.000 0.804 224 E CB -0.529 29.213 29.700 0.069 0.000 0.740 224 E HN 0.768 nan 8.360 nan 0.000 0.454 225 D N -4.683 115.748 120.400 0.051 0.000 2.792 225 D HA 0.538 5.178 4.640 0.000 0.000 0.335 225 D C -0.582 175.727 176.300 0.016 0.000 1.353 225 D CA 0.253 54.275 54.000 0.037 0.000 0.839 225 D CB 0.933 41.766 40.800 0.054 0.000 1.396 225 D HN 0.225 nan 8.370 nan 0.000 0.479 226 T N -1.050 113.499 114.554 -0.008 0.000 3.003 226 T HA 0.514 4.865 4.350 0.000 0.000 0.354 226 T C -1.307 173.361 174.700 -0.052 0.000 1.651 226 T CA -0.150 61.937 62.100 -0.022 0.000 1.103 226 T CB 0.885 69.739 68.868 -0.023 0.000 1.450 226 T HN 0.879 nan 8.240 nan 0.000 0.484 227 T N 2.469 116.994 114.554 -0.049 0.000 2.919 227 T HA 0.575 4.925 4.350 0.000 0.000 0.302 227 T C 0.462 175.122 174.700 -0.068 0.000 1.031 227 T CA -0.537 61.522 62.100 -0.067 0.000 1.127 227 T CB -0.128 68.716 68.868 -0.040 0.000 0.952 227 T HN 0.539 nan 8.240 nan 0.000 0.540 228 I N 3.638 124.162 120.570 -0.076 0.000 2.337 228 I HA 0.138 4.308 4.170 0.000 0.000 0.291 228 I C 1.065 177.130 176.117 -0.086 0.000 1.046 228 I CA -0.314 60.936 61.300 -0.082 0.000 1.324 228 I CB 1.130 39.087 38.000 -0.071 0.000 1.409 228 I HN 0.794 nan 8.210 nan 0.000 0.494 229 S N 5.566 121.180 115.700 -0.144 0.000 2.502 229 S HA 0.222 4.693 4.470 0.000 0.000 0.228 229 S C 0.071 174.473 174.600 -0.330 0.000 1.061 229 S CA 0.068 58.148 58.200 -0.201 0.000 0.935 229 S CB 0.284 63.313 63.200 -0.286 0.000 0.809 229 S HN 0.480 nan 8.310 nan 0.000 0.510 230 L N 1.285 122.284 121.223 -0.372 0.000 2.388 230 L HA 0.617 4.957 4.340 0.000 0.000 0.264 230 L C -1.970 174.801 176.870 -0.166 0.000 0.998 230 L CA -0.615 54.026 54.840 -0.332 0.000 0.817 230 L CB 1.581 43.307 42.059 -0.555 0.000 1.338 230 L HN -0.044 nan 8.230 nan 0.000 0.414 231 I N 4.913 125.432 120.570 -0.085 0.000 2.436 231 I HA 0.456 4.627 4.170 0.000 0.000 0.289 231 I C -0.663 175.446 176.117 -0.014 0.000 1.010 231 I CA -0.686 60.588 61.300 -0.044 0.000 1.098 231 I CB 1.766 39.759 38.000 -0.012 0.000 1.266 231 I HN 0.493 nan 8.210 nan 0.000 0.434 232 V N 5.375 125.279 119.914 -0.018 0.000 2.376 232 V HA 0.490 4.610 4.120 0.000 0.000 0.287 232 V C -0.795 175.312 176.094 0.022 0.000 1.015 232 V CA -0.446 61.858 62.300 0.006 0.000 0.834 232 V CB 1.232 33.041 31.823 -0.024 0.000 1.001 232 V HN 0.821 nan 8.190 nan 0.000 0.428 233 H N 6.050 125.108 119.070 -0.020 0.000 2.668 233 H HA 0.579 5.135 4.556 0.000 0.000 0.303 233 H C -0.484 174.843 175.328 -0.002 0.000 1.074 233 H CA -0.398 55.641 56.048 -0.014 0.000 1.406 233 H CB 1.241 31.000 29.762 -0.005 0.000 1.442 233 H HN 0.831 nan 8.280 nan 0.000 0.482 234 L N 5.101 126.024 121.223 -0.501 0.000 2.312 234 L HA 0.203 4.543 4.340 0.000 0.000 0.287 234 L C 0.255 176.913 176.870 -0.353 0.000 1.091 234 L CA -0.335 54.325 54.840 -0.300 0.000 0.846 234 L CB 0.397 42.336 42.059 -0.200 0.000 1.219 234 L HN 0.638 nan 8.230 nan 0.000 0.439 235 E N 2.663 122.810 120.200 -0.089 0.000 2.277 235 E HA 0.147 4.497 4.350 0.000 0.000 0.274 235 E C -0.405 176.233 176.600 0.064 0.000 1.022 235 E CA -0.519 55.913 56.400 0.053 0.000 0.853 235 E CB 0.996 30.805 29.700 0.182 0.000 1.086 235 E HN 0.351 nan 8.360 nan 0.000 0.397 236 N N 3.249 121.989 118.700 0.066 0.000 2.411 236 N HA 0.114 4.854 4.740 0.000 0.000 0.259 236 N C -1.461 174.114 175.510 0.109 0.000 1.103 236 N CA -0.395 52.705 53.050 0.083 0.000 0.954 236 N CB 0.266 38.782 38.487 0.049 0.000 1.085 236 N HN 0.458 nan 8.380 nan 0.000 0.485 237 W N 4.710 126.013 121.300 0.005 0.000 2.264 237 W HA 0.209 4.869 4.660 0.001 0.000 0.331 237 W C -0.343 176.180 176.519 0.008 0.000 1.364 237 W CA 0.113 57.462 57.345 0.007 0.000 1.253 237 W CB 0.312 29.774 29.460 0.003 0.000 1.215 237 W HN 0.532 nan 8.180 nan 0.000 0.561 238 T N 5.064 118.954 114.554 -1.107 0.000 3.032 238 T HA 0.279 4.630 4.350 0.000 0.000 0.312 238 T C -1.422 172.565 174.700 -1.190 0.000 1.078 238 T CA -1.378 60.081 62.100 -1.069 0.000 1.028 238 T CB 1.718 70.319 68.868 -0.446 0.000 1.091 238 T HN 0.381 nan 8.240 nan 0.000 0.457 239 P HA -0.099 nan 4.420 nan 0.000 0.214 239 P C 0.770 177.914 177.300 -0.260 0.000 1.169 239 P CA 1.867 64.669 63.100 -0.496 0.000 0.908 239 P CB -0.758 30.793 31.700 -0.248 0.000 0.791 251 Q N -0.677 119.144 119.800 0.035 0.000 2.578 251 Q HA 0.743 5.084 4.340 0.000 0.000 0.284 251 Q C -1.435 174.584 176.000 0.032 0.000 0.960 251 Q CA -0.766 55.054 55.803 0.028 0.000 0.809 251 Q CB 2.846 31.601 28.738 0.028 0.000 1.462 251 Q HN 0.716 nan 8.270 nan 0.000 0.392 252 T N 1.080 115.646 114.554 0.020 0.000 2.889 252 T HA 0.417 4.767 4.350 0.000 0.000 0.315 252 T C -1.788 172.914 174.700 0.003 0.000 1.291 252 T CA -0.642 61.469 62.100 0.019 0.000 1.028 252 T CB 2.083 70.964 68.868 0.021 0.000 1.235 252 T HN 0.491 nan 8.240 nan 0.000 0.491 253 Q N 1.955 121.756 119.800 0.002 0.000 2.305 253 Q HA 0.612 4.952 4.340 0.000 0.000 0.271 253 Q C -1.806 174.188 176.000 -0.010 0.000 1.046 253 Q CA -0.820 54.975 55.803 -0.014 0.000 0.798 253 Q CB 1.291 30.015 28.738 -0.023 0.000 1.286 253 Q HN 0.410 nan 8.270 nan 0.000 0.435 254 L N 3.986 125.198 121.223 -0.017 0.000 2.326 254 L HA 0.442 4.782 4.340 0.000 0.000 0.278 254 L C -0.790 176.056 176.870 -0.039 0.000 1.092 254 L CA 0.018 54.850 54.840 -0.013 0.000 0.810 254 L CB 1.223 43.277 42.059 -0.008 0.000 1.153 254 L HN 0.564 nan 8.230 nan 0.000 0.439 255 I N 4.298 124.855 120.570 -0.021 0.000 2.503 255 I HA 0.347 4.517 4.170 0.000 0.000 0.282 255 I C -0.828 175.323 176.117 0.057 0.000 1.059 255 I CA -0.347 60.912 61.300 -0.068 0.000 1.081 255 I CB 0.816 38.801 38.000 -0.025 0.000 1.210 255 I HN 0.312 nan 8.210 nan 0.000 0.450 256 F N 4.261 124.217 119.950 0.010 0.000 2.983 256 F HA -0.257 4.270 4.527 0.000 0.000 0.288 256 F C 0.910 176.719 175.800 0.014 0.000 0.980 256 F CA 0.827 58.837 58.000 0.017 0.000 0.965 256 F CB -1.884 37.131 39.000 0.024 0.000 0.967 256 F HN 0.765 nan 8.300 nan 0.000 0.800 257 D N -1.387 119.102 120.400 0.149 0.000 2.882 257 D HA -0.140 4.500 4.640 0.000 0.000 0.229 257 D C 0.037 176.387 176.300 0.084 0.000 1.167 257 D CA 1.384 55.443 54.000 0.099 0.000 0.759 257 D CB -0.524 40.336 40.800 0.100 0.000 1.088 257 D HN 0.568 nan 8.370 nan 0.000 0.425 258 V N -1.245 118.721 119.914 0.086 0.000 2.487 258 V HA 0.699 4.819 4.120 0.000 0.000 0.298 258 V C -2.635 173.487 176.094 0.047 0.000 1.028 258 V CA -1.986 60.353 62.300 0.065 0.000 0.860 258 V CB 2.495 34.360 31.823 0.071 0.000 0.991 258 V HN -0.105 nan 8.190 nan 0.000 0.427 259 P HA 0.276 nan 4.420 nan 0.000 0.286 259 P C -0.580 176.742 177.300 0.037 0.000 1.321 259 P CA -0.006 63.113 63.100 0.031 0.000 0.790 259 P CB 1.369 33.087 31.700 0.030 0.000 0.897 260 V N 6.916 126.848 119.914 0.029 0.000 2.439 260 V HA 0.292 4.412 4.120 0.000 0.000 0.282 260 V C -1.724 174.395 176.094 0.041 0.000 1.039 260 V CA -2.283 60.036 62.300 0.031 0.000 0.913 260 V CB 1.201 33.029 31.823 0.007 0.000 0.983 260 V HN 0.504 nan 8.190 nan 0.000 0.460 261 P HA 0.178 nan 4.420 nan 0.000 0.268 261 P C -0.864 176.475 177.300 0.066 0.000 1.205 261 P CA -0.141 63.020 63.100 0.102 0.000 0.771 261 P CB 1.081 32.910 31.700 0.216 0.000 0.858 262 K N 3.103 123.540 120.400 0.061 0.000 2.477 262 K HA 0.619 4.939 4.320 0.000 0.000 0.255 262 K C -0.912 175.723 176.600 0.058 0.000 0.952 262 K CA -1.011 55.303 56.287 0.045 0.000 0.826 262 K CB 1.757 34.272 32.500 0.026 0.000 1.331 262 K HN 0.571 nan 8.250 nan 0.000 0.437 263 I N -0.916 119.689 120.570 0.059 0.000 2.865 263 I HA 0.497 4.667 4.170 0.000 0.000 0.302 263 I C -1.180 174.983 176.117 0.077 0.000 1.140 263 I CA -0.604 60.734 61.300 0.064 0.000 1.021 263 I CB 2.600 40.638 38.000 0.063 0.000 1.233 263 I HN 0.368 nan 8.210 nan 0.000 0.427 264 T N 4.976 119.579 114.554 0.082 0.000 2.791 264 T HA 0.539 4.889 4.350 0.000 0.000 0.288 264 T C -0.319 174.431 174.700 0.084 0.000 0.999 264 T CA -0.537 61.632 62.100 0.114 0.000 0.952 264 T CB 1.418 70.365 68.868 0.132 0.000 0.938 264 T HN 0.632 nan 8.240 nan 0.000 0.444 265 V N 2.318 122.270 119.914 0.063 0.000 2.513 265 V HA 0.807 4.928 4.120 0.000 0.000 0.299 265 V C -2.699 173.428 176.094 0.054 0.000 1.035 265 V CA -2.923 59.403 62.300 0.043 0.000 0.889 265 V CB 1.482 33.313 31.823 0.013 0.000 0.988 265 V HN 0.564 nan 8.190 nan 0.000 0.440 266 P HA 0.287 nan 4.420 nan 0.000 0.286 266 P C -0.489 176.856 177.300 0.074 0.000 1.269 266 P CA -0.191 62.984 63.100 0.125 0.000 0.787 266 P CB 1.733 33.553 31.700 0.199 0.000 0.920 267 V N 5.160 125.133 119.914 0.098 0.000 2.408 267 V HA 0.260 4.381 4.120 0.000 0.000 0.267 267 V C 0.633 176.786 176.094 0.098 0.000 1.047 267 V CA 0.377 62.712 62.300 0.060 0.000 0.937 267 V CB 0.034 31.884 31.823 0.046 0.000 0.999 267 V HN 0.602 nan 8.190 nan 0.000 0.472 268 K N 3.762 124.167 120.400 0.009 0.000 2.523 268 K HA 0.546 4.866 4.320 0.000 0.000 0.257 268 K C -0.567 175.989 176.600 -0.074 0.000 0.932 268 K CA -0.839 55.420 56.287 -0.047 0.000 0.812 268 K CB 2.400 34.725 32.500 -0.291 0.000 1.326 268 K HN 0.506 nan 8.250 nan 0.000 0.433 269 V N 1.218 121.099 119.914 -0.055 0.000 2.790 269 V HA 0.229 4.350 4.120 0.000 0.000 0.304 269 V C 0.976 177.025 176.094 -0.075 0.000 1.142 269 V CA 1.352 63.623 62.300 -0.049 0.000 1.282 269 V CB 0.004 31.806 31.823 -0.035 0.000 0.877 269 V HN 1.122 nan 8.190 nan 0.000 0.504 270 G N 3.400 112.168 108.800 -0.053 0.000 2.241 270 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 270 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 270 G C 0.359 175.225 174.900 -0.056 0.000 0.998 270 G CA 0.195 45.261 45.100 -0.056 0.000 0.621 270 G HN 0.954 nan 8.290 nan 0.000 0.519 271 R N 0.928 121.391 120.500 -0.063 0.000 2.438 271 R HA 0.288 4.628 4.340 0.000 0.000 0.287 271 R C -0.296 175.980 176.300 -0.039 0.000 1.077 271 R CA -0.619 55.448 56.100 -0.056 0.000 1.034 271 R CB 0.538 30.800 30.300 -0.063 0.000 0.993 271 R HN 0.294 nan 8.270 nan 0.000 0.459 272 N N 4.456 123.136 118.700 -0.034 0.000 2.558 272 N HA 0.065 4.805 4.740 0.000 0.000 0.233 272 N C 1.100 176.593 175.510 -0.027 0.000 1.038 272 N CA -0.091 52.943 53.050 -0.027 0.000 0.934 272 N CB 0.555 39.029 38.487 -0.022 0.000 1.175 272 N HN 0.520 nan 8.380 nan 0.000 0.512 273 L N 2.211 123.416 121.223 -0.030 0.000 2.043 273 L HA -0.217 4.123 4.340 0.000 0.000 0.212 273 L C 2.321 179.169 176.870 -0.037 0.000 1.075 273 L CA 1.589 56.409 54.840 -0.033 0.000 0.752 273 L CB -0.455 41.582 42.059 -0.036 0.000 0.891 273 L HN 0.510 nan 8.230 nan 0.000 0.432 274 A N 0.329 123.128 122.820 -0.036 0.000 1.908 274 A HA -0.193 4.127 4.320 0.000 0.000 0.218 274 A C 2.156 179.722 177.584 -0.030 0.000 1.181 274 A CA 1.525 53.538 52.037 -0.039 0.000 0.627 274 A CB -0.495 18.486 19.000 -0.033 0.000 0.818 274 A HN 0.301 nan 8.150 nan 0.000 0.445 275 I N -0.141 120.419 120.570 -0.016 0.000 2.226 275 I HA -0.209 3.961 4.170 0.000 0.000 0.245 275 I C 2.387 178.503 176.117 -0.001 0.000 1.100 275 I CA 1.261 62.561 61.300 0.000 0.000 1.374 275 I CB -1.224 36.775 38.000 -0.000 0.000 1.057 275 I HN 0.307 nan 8.210 nan 0.000 0.413 276 I N 0.327 120.889 120.570 -0.013 0.000 2.252 276 I HA -0.259 3.911 4.170 0.000 0.000 0.245 276 I C 2.416 178.526 176.117 -0.012 0.000 1.102 276 I CA 1.088 62.381 61.300 -0.011 0.000 1.385 276 I CB -0.210 37.779 38.000 -0.017 0.000 1.064 276 I HN 0.062 nan 8.210 nan 0.000 0.414 277 I N 0.722 121.273 120.570 -0.033 0.000 2.226 277 I HA -0.271 3.899 4.170 0.000 0.000 0.245 277 I C 2.541 178.620 176.117 -0.063 0.000 1.100 277 I CA 1.439 62.707 61.300 -0.053 0.000 1.374 277 I CB -0.801 37.150 38.000 -0.083 0.000 1.057 277 I HN 0.264 nan 8.210 nan 0.000 0.413 278 E N 0.633 120.792 120.200 -0.069 0.000 2.085 278 E HA -0.190 4.160 4.350 0.000 0.000 0.194 278 E C 2.259 178.913 176.600 0.091 0.000 0.994 278 E CA 1.588 57.948 56.400 -0.067 0.000 0.801 278 E CB 0.086 29.773 29.700 -0.021 0.000 0.743 278 E HN 0.289 nan 8.360 nan 0.000 0.453 279 V N 1.103 121.062 119.914 0.076 0.000 2.548 279 V HA -0.196 3.924 4.120 0.000 0.000 0.249 279 V C 2.431 178.570 176.094 0.075 0.000 1.055 279 V CA 1.477 63.827 62.300 0.084 0.000 1.065 279 V CB -0.622 31.228 31.823 0.045 0.000 0.681 279 V HN 0.420 nan 8.190 nan 0.000 0.462 280 A N 0.332 123.183 122.820 0.052 0.000 1.908 280 A HA -0.180 4.140 4.320 0.000 0.000 0.218 280 A C 2.438 180.084 177.584 0.104 0.000 1.181 280 A CA 2.291 54.366 52.037 0.064 0.000 0.627 280 A CB -0.770 18.249 19.000 0.031 0.000 0.818 280 A HN 0.563 nan 8.150 nan 0.000 0.445 281 A N -0.959 121.905 122.820 0.073 0.000 1.873 281 A HA -0.103 4.218 4.320 0.000 0.000 0.215 281 A C 2.293 179.999 177.584 0.203 0.000 1.186 281 A CA 1.809 53.902 52.037 0.093 0.000 0.616 281 A CB -0.553 18.465 19.000 0.031 0.000 0.823 281 A HN 0.558 nan 8.150 nan 0.000 0.442 282 M N -0.183 119.539 119.600 0.204 0.000 2.108 282 M HA -0.206 4.274 4.480 0.000 0.000 0.261 282 M C 2.152 178.487 176.300 0.059 0.000 1.066 282 M CA 2.158 57.501 55.300 0.071 0.000 1.107 282 M CB -0.369 32.237 32.600 0.010 0.000 1.356 282 M HN 0.668 nan 8.290 nan 0.000 0.406 283 N N -0.295 118.459 118.700 0.089 0.000 2.216 283 N HA -0.180 4.560 4.740 0.000 0.000 0.183 283 N C 1.823 177.403 175.510 0.116 0.000 1.017 283 N CA 1.163 54.257 53.050 0.074 0.000 0.861 283 N CB -0.163 38.363 38.487 0.064 0.000 0.986 283 N HN 0.379 nan 8.380 nan 0.000 0.428 284 F N 2.331 122.293 119.950 0.020 0.000 2.095 284 F HA -0.154 4.374 4.527 0.000 0.000 0.298 284 F C 2.795 178.613 175.800 0.029 0.000 1.104 284 F CA 1.437 59.451 58.000 0.024 0.000 1.232 284 F CB -0.297 38.717 39.000 0.024 0.000 0.987 284 F HN -0.060 nan 8.300 nan 0.000 0.475 285 R N 0.504 121.218 120.500 0.356 0.000 2.083 285 R HA -0.183 4.157 4.340 0.000 0.000 0.237 285 R C 2.361 178.708 176.300 0.078 0.000 1.137 285 R CA 1.452 57.684 56.100 0.219 0.000 0.951 285 R CB -0.735 29.664 30.300 0.165 0.000 0.851 285 R HN 0.404 nan 8.270 nan 0.000 0.434 286 A N 1.183 124.039 122.820 0.060 0.000 1.908 286 A HA -0.187 4.133 4.320 0.000 0.000 0.218 286 A C 1.981 179.635 177.584 0.116 0.000 1.181 286 A CA 1.701 53.791 52.037 0.088 0.000 0.627 286 A CB -0.382 18.638 19.000 0.032 0.000 0.818 286 A HN 0.368 nan 8.150 nan 0.000 0.445 287 K N -0.124 120.275 120.400 -0.002 0.000 2.209 287 K HA -0.059 4.261 4.320 0.000 0.000 0.204 287 K C 2.239 178.768 176.600 -0.118 0.000 1.048 287 K CA 1.311 57.556 56.287 -0.070 0.000 0.940 287 K CB -0.134 32.272 32.500 -0.156 0.000 0.729 287 K HN 0.442 nan 8.250 nan 0.000 0.451 288 S N 1.111 116.727 115.700 -0.141 0.000 2.387 288 S HA -0.031 4.440 4.470 0.000 0.000 0.226 288 S C 1.696 176.271 174.600 -0.042 0.000 1.026 288 S CA 1.064 59.195 58.200 -0.114 0.000 0.972 288 S CB -0.023 63.135 63.200 -0.070 0.000 0.814 288 S HN 0.269 nan 8.310 nan 0.000 0.477 289 M N 0.475 120.092 119.600 0.028 0.000 2.659 289 M HA 0.130 4.610 4.480 0.000 0.000 0.243 289 M C 1.434 177.661 176.300 -0.122 0.000 1.111 289 M CA 0.645 55.981 55.300 0.061 0.000 1.070 289 M CB 0.007 32.759 32.600 0.254 0.000 1.525 289 M HN 0.490 nan 8.290 nan 0.000 0.517 290 G N -0.092 108.613 108.800 -0.159 0.000 2.148 290 G HA2 -0.244 3.717 3.960 0.000 0.000 0.203 290 G HA3 -0.244 3.717 3.960 0.000 0.000 0.203 290 G C -0.475 174.174 174.900 -0.419 0.000 0.993 290 G CA -0.644 44.264 45.100 -0.319 0.000 0.661 290 G HN 0.502 nan 8.290 nan 0.000 0.518 291 Y N 1.299 121.573 120.300 -0.044 0.000 2.721 291 Y HA 0.537 5.087 4.550 0.000 0.000 0.328 291 Y C -0.052 175.825 175.900 -0.038 0.000 1.003 291 Y CA -1.419 56.660 58.100 -0.035 0.000 1.275 291 Y CB 1.207 39.648 38.460 -0.032 0.000 1.097 291 Y HN 0.077 nan 8.280 nan 0.000 0.514 292 D N 2.389 122.828 120.400 0.065 0.000 2.467 292 D HA 0.340 4.980 4.640 0.000 0.000 0.220 292 D C 0.897 177.228 176.300 0.053 0.000 1.103 292 D CA 0.001 54.023 54.000 0.036 0.000 0.886 292 D CB 1.511 42.308 40.800 -0.004 0.000 1.025 292 D HN 0.622 nan 8.370 nan 0.000 0.514 293 A N 3.083 125.938 122.820 0.058 0.000 1.940 293 A HA -0.171 4.150 4.320 0.000 0.000 0.219 293 A C 2.001 179.634 177.584 0.082 0.000 1.176 293 A CA 1.762 53.835 52.037 0.060 0.000 0.631 293 A CB -0.376 18.641 19.000 0.028 0.000 0.814 293 A HN 0.581 nan 8.150 nan 0.000 0.446 294 T N -0.008 114.584 114.554 0.063 0.000 2.701 294 T HA -0.124 4.226 4.350 0.000 0.000 0.263 294 T C 1.941 176.712 174.700 0.119 0.000 1.040 294 T CA 1.633 63.787 62.100 0.091 0.000 1.147 294 T CB -0.221 68.678 68.868 0.053 0.000 0.865 294 T HN 0.535 nan 8.240 nan 0.000 0.426 295 K N 0.579 121.017 120.400 0.064 0.000 2.103 295 K HA -0.081 4.239 4.320 0.000 0.000 0.207 295 K C 2.555 179.173 176.600 0.029 0.000 1.048 295 K CA 1.470 57.780 56.287 0.038 0.000 0.930 295 K CB -0.318 32.188 32.500 0.009 0.000 0.716 295 K HN 0.263 nan 8.250 nan 0.000 0.444 296 T N 0.788 115.369 114.554 0.046 0.000 2.821 296 T HA -0.120 4.230 4.350 0.000 0.000 0.267 296 T C 1.425 176.144 174.700 0.032 0.000 1.046 296 T CA 0.986 63.099 62.100 0.023 0.000 1.139 296 T CB -0.253 68.642 68.868 0.044 0.000 0.871 296 T HN 0.226 nan 8.240 nan 0.000 0.454 297 F N 2.015 121.942 119.950 -0.038 0.000 2.113 297 F HA -0.046 4.481 4.527 -0.000 0.000 0.297 297 F C 2.324 178.097 175.800 -0.044 0.000 1.103 297 F CA 1.299 59.276 58.000 -0.038 0.000 1.248 297 F CB -0.146 38.842 39.000 -0.020 0.000 0.999 297 F HN 0.119 nan 8.300 nan 0.000 0.475 298 E N 0.306 120.496 120.200 -0.017 0.000 2.160 298 E HA -0.280 4.070 4.350 0.000 0.000 0.195 298 E C 2.120 178.604 176.600 -0.194 0.000 0.991 298 E CA 1.333 57.664 56.400 -0.115 0.000 0.810 298 E CB -0.244 29.470 29.700 0.024 0.000 0.742 298 E HN 0.447 nan 8.360 nan 0.000 0.466 299 K N 0.875 121.168 120.400 -0.179 0.000 2.025 299 K HA -0.124 4.197 4.320 0.000 0.000 0.207 299 K C 1.813 178.147 176.600 -0.444 0.000 1.049 299 K CA 1.115 57.254 56.287 -0.246 0.000 0.933 299 K CB 0.085 32.454 32.500 -0.219 0.000 0.714 299 K HN 0.014 nan 8.250 nan 0.000 0.438 300 N N 1.299 119.748 118.700 -0.418 0.000 2.223 300 N HA -0.163 4.578 4.740 0.000 0.000 0.185 300 N C 1.781 177.068 175.510 -0.372 0.000 1.016 300 N CA 0.818 53.621 53.050 -0.412 0.000 0.863 300 N CB -0.172 38.141 38.487 -0.290 0.000 0.983 300 N HN 0.190 nan 8.380 nan 0.000 0.429 301 L N 1.715 122.631 121.223 -0.511 0.000 2.072 301 L HA 0.030 4.371 4.340 0.000 0.000 0.205 301 L C 1.639 178.411 176.870 -0.164 0.000 1.079 301 L CA 1.583 56.168 54.840 -0.426 0.000 0.752 301 L CB -0.775 40.935 42.059 -0.582 0.000 0.906 301 L HN 0.013 nan 8.230 nan 0.000 0.436 302 N N -0.624 118.012 118.700 -0.107 0.000 2.166 302 N HA -0.190 4.550 4.740 0.000 0.000 0.186 302 N C 1.812 177.398 175.510 0.127 0.000 1.019 302 N CA 1.616 54.679 53.050 0.021 0.000 0.856 302 N CB -0.362 38.158 38.487 0.054 0.000 0.993 302 N HN 0.643 nan 8.380 nan 0.000 0.426 303 H N -0.116 118.916 119.070 -0.063 0.000 2.421 303 H HA -0.084 4.472 4.556 0.000 0.000 0.298 303 H C 1.980 177.313 175.328 0.008 0.000 1.087 303 H CA 0.569 56.599 56.048 -0.029 0.000 1.330 303 H CB 0.173 29.907 29.762 -0.047 0.000 1.388 303 H HN 0.075 nan 8.280 nan 0.000 0.526 304 L N 0.979 122.266 121.223 0.107 0.000 2.109 304 L HA -0.084 4.256 4.340 0.000 0.000 0.207 304 L C 2.045 178.986 176.870 0.118 0.000 1.086 304 L CA 1.235 56.133 54.840 0.096 0.000 0.760 304 L CB -0.340 41.727 42.059 0.014 0.000 0.910 304 L HN 0.167 nan 8.230 nan 0.000 0.437 305 I N -0.528 120.077 120.570 0.059 0.000 2.163 305 I HA -0.257 3.913 4.170 0.000 0.000 0.240 305 I C 2.510 178.646 176.117 0.031 0.000 1.081 305 I CA 1.523 62.844 61.300 0.035 0.000 1.353 305 I CB -0.383 37.625 38.000 0.015 0.000 1.054 305 I HN 0.356 nan 8.210 nan 0.000 0.407 306 E N 0.293 120.517 120.200 0.039 0.000 2.130 306 E HA -0.350 4.000 4.350 0.000 0.000 0.196 306 E C 2.107 178.718 176.600 0.018 0.000 0.998 306 E CA 1.788 58.197 56.400 0.016 0.000 0.806 306 E CB -0.062 29.640 29.700 0.003 0.000 0.738 306 E HN 0.563 nan 8.360 nan 0.000 0.459 307 H N 0.146 119.207 119.070 -0.015 0.000 2.333 307 H HA 0.042 4.598 4.556 0.000 0.000 0.302 307 H C 1.651 176.974 175.328 -0.009 0.000 1.075 307 H CA 2.124 58.163 56.048 -0.014 0.000 1.348 307 H CB -0.262 29.497 29.762 -0.004 0.000 1.393 307 H HN 0.141 nan 8.280 nan 0.000 0.509 308 N N 0.017 118.584 118.700 -0.222 0.000 2.443 308 N HA -0.126 4.614 4.740 0.000 0.000 0.184 308 N C 1.158 176.554 175.510 -0.190 0.000 1.037 308 N CA 0.523 53.428 53.050 -0.241 0.000 0.896 308 N CB 0.000 38.464 38.487 -0.038 0.000 0.959 308 N HN 0.544 nan 8.380 nan 0.000 0.442 309 E N 0.865 120.979 120.200 -0.143 0.000 2.510 309 E HA -0.102 4.248 4.350 0.000 0.000 0.202 309 E C -0.357 176.172 176.600 -0.119 0.000 1.072 309 E CA 0.242 56.584 56.400 -0.097 0.000 0.883 309 E CB 0.058 29.720 29.700 -0.064 0.000 0.818 309 E HN 0.325 nan 8.360 nan 0.000 0.548 310 E N 0.000 120.080 120.200 -0.200 0.000 2.725 310 E HA 0.000 4.350 4.350 0.000 0.000 0.291 310 E CA 0.000 56.293 56.400 -0.178 0.000 0.976 310 E CB 0.000 29.631 29.700 -0.115 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440