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 3ni7_1_B DATA FIRST_RESID 6 DATA SEQUENCE DPXRDAIVDT AVELAAHTSW EAVRLYDIAA RLAVSLDEIR LYFREKDELI DATA SEQUENCE DAWFDRADSR XLKEAESAGF LDLVASERIH HLIXIWLDAL AVQRKVTRQX DATA SEQUENCE IXSKLEXXHI HIQIPAVXRV SRTVQWVREA AQRXXXXXXX XLEESTLTTI DATA SEQUENCE YLXTFFFWXR DESENSRHTR QFLKRHLTXA AWL 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.301 176.300 0.001 0.000 2.045 6 D CA 0.000 54.017 54.000 0.029 0.000 0.868 6 D CB 0.000 nan 40.800 nan 0.000 0.688 10 D N 1.527 121.937 120.400 0.016 0.000 2.117 10 D HA -0.018 4.625 4.640 0.005 0.000 0.198 10 D C 1.622 177.941 176.300 0.032 0.000 0.982 10 D CA 1.692 55.722 54.000 0.050 0.000 0.828 10 D CB -0.232 40.587 40.800 0.031 0.000 0.967 10 D HN 0.419 nan 8.370 nan 0.000 0.464 11 A N 0.570 123.385 122.820 -0.008 0.000 1.978 11 A HA -0.154 4.169 4.320 0.005 0.000 0.220 11 A C 2.328 179.905 177.584 -0.011 0.000 1.170 11 A CA 0.894 52.923 52.037 -0.013 0.000 0.636 11 A CB -0.715 18.266 19.000 -0.032 0.000 0.810 11 A HN 0.199 nan 8.150 nan 0.000 0.448 12 I N -0.715 119.852 120.570 -0.005 0.000 2.142 12 I HA -0.226 3.946 4.170 0.005 0.000 0.240 12 I C 2.392 178.490 176.117 -0.032 0.000 1.078 12 I CA 1.316 62.624 61.300 0.014 0.000 1.343 12 I CB -0.415 37.676 38.000 0.152 0.000 1.046 12 I HN 0.161 nan 8.210 nan 0.000 0.405 13 V N 0.901 120.811 119.914 -0.007 0.000 2.255 13 V HA -0.322 3.801 4.120 0.005 0.000 0.247 13 V C 2.121 178.198 176.094 -0.028 0.000 1.051 13 V CA 2.162 64.442 62.300 -0.034 0.000 1.018 13 V CB -0.770 31.111 31.823 0.096 0.000 0.641 13 V HN 0.411 nan 8.190 nan 0.000 0.445 14 D N -0.088 120.326 120.400 0.023 0.000 2.116 14 D HA -0.173 4.470 4.640 0.005 0.000 0.193 14 D C 2.263 178.542 176.300 -0.036 0.000 0.998 14 D CA 2.065 56.073 54.000 0.012 0.000 0.836 14 D CB -0.587 40.229 40.800 0.027 0.000 0.951 14 D HN 0.403 nan 8.370 nan 0.000 0.449 15 T N 0.517 115.052 114.554 -0.032 0.000 2.737 15 T HA -0.090 4.262 4.350 0.005 0.000 0.265 15 T C 2.011 176.680 174.700 -0.052 0.000 1.038 15 T CA 1.545 63.624 62.100 -0.034 0.000 1.144 15 T CB -0.396 68.454 68.868 -0.029 0.000 0.866 15 T HN 0.221 nan 8.240 nan 0.000 0.434 16 A N 0.744 123.522 122.820 -0.070 0.000 1.903 16 A HA -0.122 4.201 4.320 0.005 0.000 0.219 16 A C 2.582 180.129 177.584 -0.062 0.000 1.191 16 A CA 1.776 53.774 52.037 -0.065 0.000 0.638 16 A CB -1.164 17.792 19.000 -0.073 0.000 0.823 16 A HN 0.358 nan 8.150 nan 0.000 0.451 17 V N -0.381 119.440 119.914 -0.156 0.000 2.407 17 V HA -0.113 4.010 4.120 0.005 0.000 0.245 17 V C 3.110 179.078 176.094 -0.210 0.000 1.041 17 V CA 2.494 64.622 62.300 -0.286 0.000 1.040 17 V CB -0.829 30.649 31.823 -0.576 0.000 0.671 17 V HN 0.803 nan 8.190 nan 0.000 0.455 18 E N -0.036 120.071 120.200 -0.154 0.000 2.049 18 E HA -0.288 4.065 4.350 0.005 0.000 0.198 18 E C 2.025 178.522 176.600 -0.170 0.000 1.007 18 E CA 2.078 58.377 56.400 -0.168 0.000 0.809 18 E CB -0.849 28.814 29.700 -0.060 0.000 0.749 18 E HN 0.636 nan 8.360 nan 0.000 0.450 19 L N -0.153 121.045 121.223 -0.041 0.000 2.013 19 L HA -0.191 4.152 4.340 0.005 0.000 0.212 19 L C 3.139 180.004 176.870 -0.009 0.000 1.073 19 L CA 1.500 56.358 54.840 0.029 0.000 0.753 19 L CB -0.509 41.551 42.059 0.002 0.000 0.890 19 L HN 0.480 nan 8.230 nan 0.000 0.432 20 A N -0.257 122.544 122.820 -0.031 0.000 1.930 20 A HA -0.122 4.201 4.320 0.005 0.000 0.217 20 A C 2.545 180.100 177.584 -0.048 0.000 1.175 20 A CA 1.568 53.615 52.037 0.017 0.000 0.627 20 A CB -0.653 18.433 19.000 0.143 0.000 0.815 20 A HN 0.414 nan 8.150 nan 0.000 0.443 21 A N -0.287 122.439 122.820 -0.157 0.000 1.849 21 A HA -0.266 4.057 4.320 0.005 0.000 0.217 21 A C 2.042 179.519 177.584 -0.179 0.000 1.202 21 A CA 1.797 53.700 52.037 -0.224 0.000 0.629 21 A CB -1.169 17.609 19.000 -0.369 0.000 0.834 21 A HN 0.665 nan 8.150 nan 0.000 0.447 22 H N -0.364 118.688 119.070 -0.030 0.000 2.421 22 H HA -0.082 4.476 4.556 0.004 0.000 0.298 22 H C 2.234 177.548 175.328 -0.023 0.000 1.087 22 H CA 2.092 58.125 56.048 -0.026 0.000 1.330 22 H CB -0.469 29.278 29.762 -0.025 0.000 1.388 22 H HN 0.758 nan 8.280 nan 0.000 0.526 23 T N -2.097 112.507 114.554 0.084 0.000 3.422 23 T HA 0.294 4.646 4.350 0.005 0.000 0.192 23 T C 0.794 175.506 174.700 0.020 0.000 0.857 23 T CA 0.372 62.498 62.100 0.043 0.000 1.400 23 T CB 0.708 69.596 68.868 0.034 0.000 1.864 23 T HN 0.363 nan 8.240 nan 0.000 0.415 24 S N -1.623 114.089 115.700 0.020 0.000 2.636 24 S HA 0.313 4.785 4.470 0.005 0.000 0.266 24 S C -0.029 174.624 174.600 0.089 0.000 1.147 24 S CA -0.540 57.687 58.200 0.045 0.000 0.815 24 S CB 0.410 63.635 63.200 0.041 0.000 1.119 24 S HN 0.619 nan 8.310 nan 0.000 0.470 25 W N 1.172 122.422 121.300 -0.083 0.000 2.380 25 W HA -0.043 4.619 4.660 0.004 0.000 0.317 25 W C 2.304 178.787 176.519 -0.059 0.000 1.196 25 W CA 2.643 59.935 57.345 -0.089 0.000 1.307 25 W CB -1.020 28.386 29.460 -0.091 0.000 1.157 25 W HN 1.054 nan 8.180 nan 0.000 0.483 26 E N 0.937 121.080 120.200 -0.094 0.000 2.136 26 E HA -0.270 4.083 4.350 0.005 0.000 0.202 26 E C 1.825 178.293 176.600 -0.220 0.000 1.019 26 E CA 2.611 58.899 56.400 -0.188 0.000 0.819 26 E CB -1.390 28.287 29.700 -0.037 0.000 0.739 26 E HN 0.455 nan 8.360 nan 0.000 0.458 27 A N -0.210 122.523 122.820 -0.145 0.000 2.239 27 A HA 0.349 4.672 4.320 0.005 0.000 0.209 27 A C 1.217 178.708 177.584 -0.155 0.000 1.171 27 A CA 0.709 52.676 52.037 -0.117 0.000 0.768 27 A CB -0.095 18.870 19.000 -0.058 0.000 0.790 27 A HN 0.390 nan 8.150 nan 0.000 0.478 28 V N 2.324 122.069 119.914 -0.281 0.000 2.406 28 V HA 0.320 4.443 4.120 0.005 0.000 0.272 28 V C 0.076 176.001 176.094 -0.281 0.000 1.043 28 V CA -0.503 61.627 62.300 -0.283 0.000 0.915 28 V CB 0.803 32.383 31.823 -0.404 0.000 0.988 28 V HN 0.407 nan 8.190 nan 0.000 0.466 29 R N 3.795 124.210 120.500 -0.141 0.000 2.832 29 R HA 0.528 4.871 4.340 0.005 0.000 0.271 29 R C 0.820 177.094 176.300 -0.043 0.000 0.996 29 R CA -0.850 55.200 56.100 -0.083 0.000 0.977 29 R CB 1.647 31.951 30.300 0.007 0.000 1.168 29 R HN 0.555 nan 8.270 nan 0.000 0.482 30 L N 0.844 122.058 121.223 -0.015 0.000 2.275 30 L HA -0.141 4.202 4.340 0.005 0.000 0.215 30 L C 2.078 178.969 176.870 0.036 0.000 1.119 30 L CA 1.178 56.024 54.840 0.011 0.000 0.790 30 L CB -0.486 41.601 42.059 0.046 0.000 0.919 30 L HN 0.598 nan 8.230 nan 0.000 0.443 31 Y N 1.292 121.575 120.300 -0.027 0.000 2.165 31 Y HA -0.287 4.266 4.550 0.005 0.000 0.286 31 Y C 2.224 178.113 175.900 -0.019 0.000 1.155 31 Y CA 1.755 59.844 58.100 -0.017 0.000 1.164 31 Y CB -0.219 38.227 38.460 -0.023 0.000 0.978 31 Y HN 0.221 nan 8.280 nan 0.000 0.513 32 D N 0.328 120.671 120.400 -0.095 0.000 2.183 32 D HA -0.147 4.496 4.640 0.005 0.000 0.203 32 D C 2.315 178.520 176.300 -0.159 0.000 0.969 32 D CA 1.558 55.459 54.000 -0.164 0.000 0.842 32 D CB -0.103 40.689 40.800 -0.013 0.000 0.957 32 D HN 0.481 nan 8.370 nan 0.000 0.484 33 I N 1.576 122.081 120.570 -0.108 0.000 2.179 33 I HA -0.248 3.925 4.170 0.005 0.000 0.242 33 I C 2.664 178.725 176.117 -0.092 0.000 1.088 33 I CA 0.894 62.146 61.300 -0.080 0.000 1.357 33 I CB -0.351 37.619 38.000 -0.051 0.000 1.051 33 I HN -0.092 nan 8.210 nan 0.000 0.409 34 A N 1.010 123.761 122.820 -0.116 0.000 1.892 34 A HA -0.241 4.082 4.320 0.005 0.000 0.218 34 A C 2.550 180.029 177.584 -0.176 0.000 1.188 34 A CA 2.265 54.229 52.037 -0.122 0.000 0.631 34 A CB -0.874 18.047 19.000 -0.131 0.000 0.822 34 A HN 0.466 nan 8.150 nan 0.000 0.447 35 A N -0.465 122.175 122.820 -0.300 0.000 1.873 35 A HA -0.102 4.221 4.320 0.005 0.000 0.215 35 A C 2.183 179.679 177.584 -0.147 0.000 1.186 35 A CA 2.086 53.954 52.037 -0.281 0.000 0.616 35 A CB -0.437 18.310 19.000 -0.423 0.000 0.823 35 A HN 0.484 nan 8.150 nan 0.000 0.442 36 R N 0.035 120.463 120.500 -0.121 0.000 2.081 36 R HA 0.023 4.366 4.340 0.005 0.000 0.235 36 R C 1.646 177.914 176.300 -0.054 0.000 1.131 36 R CA 1.632 57.691 56.100 -0.070 0.000 0.960 36 R CB -0.898 29.372 30.300 -0.049 0.000 0.856 36 R HN 0.453 nan 8.270 nan 0.000 0.436 37 L N 0.143 121.333 121.223 -0.055 0.000 2.552 37 L HA 0.192 4.535 4.340 0.005 0.000 0.227 37 L C 0.672 177.523 176.870 -0.033 0.000 1.146 37 L CA 0.619 55.437 54.840 -0.036 0.000 0.858 37 L CB -0.172 41.870 42.059 -0.029 0.000 0.969 37 L HN 0.452 nan 8.230 nan 0.000 0.451 38 A N -0.389 122.403 122.820 -0.047 0.000 2.930 38 A HA -0.137 4.186 4.320 0.005 0.000 0.273 38 A C 0.322 177.891 177.584 -0.026 0.000 1.435 38 A CA 0.783 52.797 52.037 -0.038 0.000 0.780 38 A CB -2.446 16.539 19.000 -0.025 0.000 1.034 38 A HN 0.329 nan 8.150 nan 0.000 0.562 39 V N -3.097 116.799 119.914 -0.030 0.000 3.158 39 V HA 0.985 5.108 4.120 0.005 0.000 0.311 39 V C 0.480 176.566 176.094 -0.014 0.000 1.181 39 V CA -0.269 62.025 62.300 -0.009 0.000 1.054 39 V CB 1.707 33.537 31.823 0.012 0.000 1.085 39 V HN 1.683 nan 8.190 nan 0.000 0.446 40 S N 1.007 116.713 115.700 0.010 0.000 2.580 40 S HA 0.335 4.808 4.470 0.005 0.000 0.274 40 S C 0.789 175.406 174.600 0.030 0.000 1.329 40 S CA -0.185 58.025 58.200 0.017 0.000 1.036 40 S CB 1.167 64.384 63.200 0.028 0.000 0.919 40 S HN 1.182 nan 8.310 nan 0.000 0.515 41 L N 1.320 122.565 121.223 0.037 0.000 2.187 41 L HA -0.058 4.284 4.340 0.005 0.000 0.213 41 L C 1.452 178.362 176.870 0.067 0.000 1.100 41 L CA 1.875 56.750 54.840 0.059 0.000 0.765 41 L CB -1.260 40.852 42.059 0.089 0.000 0.904 41 L HN 0.765 nan 8.230 nan 0.000 0.437 42 D N -0.626 119.807 120.400 0.054 0.000 2.178 42 D HA -0.166 4.476 4.640 0.005 0.000 0.202 42 D C 2.098 178.430 176.300 0.052 0.000 0.974 42 D CA 1.031 55.058 54.000 0.045 0.000 0.841 42 D CB 0.097 40.916 40.800 0.031 0.000 0.953 42 D HN 0.492 nan 8.370 nan 0.000 0.478 43 E N -0.143 120.099 120.200 0.069 0.000 2.028 43 E HA -0.128 4.224 4.350 0.005 0.000 0.191 43 E C 1.984 178.696 176.600 0.185 0.000 0.988 43 E CA 0.466 56.931 56.400 0.107 0.000 0.799 43 E CB 0.096 29.861 29.700 0.108 0.000 0.755 43 E HN 0.131 nan 8.360 nan 0.000 0.447 44 I N 0.953 121.629 120.570 0.176 0.000 2.264 44 I HA -0.248 3.925 4.170 0.005 0.000 0.248 44 I C 2.073 178.343 176.117 0.256 0.000 1.111 44 I CA 1.432 62.879 61.300 0.245 0.000 1.382 44 I CB -0.866 37.235 38.000 0.168 0.000 1.060 44 I HN 0.074 nan 8.210 nan 0.000 0.418 45 R N -0.100 120.489 120.500 0.149 0.000 2.307 45 R HA 0.040 4.382 4.340 0.005 0.000 0.199 45 R C 2.183 178.499 176.300 0.027 0.000 1.000 45 R CA 0.212 56.377 56.100 0.109 0.000 1.023 45 R CB -0.051 30.294 30.300 0.075 0.000 0.908 45 R HN 0.349 nan 8.270 nan 0.000 0.473 46 L N -0.686 120.519 121.223 -0.030 0.000 2.056 46 L HA -0.191 4.152 4.340 0.005 0.000 0.207 46 L C 1.581 178.214 176.870 -0.394 0.000 1.078 46 L CA 1.543 56.236 54.840 -0.244 0.000 0.749 46 L CB -0.243 41.577 42.059 -0.399 0.000 0.901 46 L HN 0.175 nan 8.230 nan 0.000 0.433 47 Y N -1.787 118.425 120.300 -0.146 0.000 2.230 47 Y HA 0.072 4.624 4.550 0.003 0.000 0.294 47 Y C 0.440 175.954 175.900 -0.644 0.000 1.120 47 Y CA 0.249 58.095 58.100 -0.422 0.000 1.129 47 Y CB 0.084 38.275 38.460 -0.448 0.000 1.040 47 Y HN -0.132 nan 8.280 nan 0.000 0.519 48 F N -0.265 119.809 119.950 0.207 0.000 2.499 48 F HA 0.450 4.979 4.527 0.005 0.000 0.333 48 F C 0.754 176.607 175.800 0.088 0.000 1.138 48 F CA -0.937 57.143 58.000 0.133 0.000 0.945 48 F CB 1.486 40.565 39.000 0.132 0.000 1.181 48 F HN -0.254 nan 8.300 nan 0.000 0.435 49 R N 0.892 121.515 120.500 0.206 0.000 2.246 49 R HA 0.185 4.527 4.340 0.005 0.000 0.199 49 R C -0.122 176.257 176.300 0.130 0.000 0.984 49 R CA 0.543 56.723 56.100 0.133 0.000 1.015 49 R CB 0.445 30.793 30.300 0.079 0.000 0.930 49 R HN 0.638 nan 8.270 nan 0.000 0.475 50 E N -0.657 119.644 120.200 0.168 0.000 2.408 50 E HA 0.173 4.525 4.350 0.005 0.000 0.275 50 E C -0.507 176.169 176.600 0.128 0.000 0.935 50 E CA -0.517 55.958 56.400 0.124 0.000 0.775 50 E CB 2.303 32.072 29.700 0.115 0.000 1.277 50 E HN -0.188 nan 8.360 nan 0.000 0.455 51 K N 0.739 121.179 120.400 0.068 0.000 2.097 51 K HA -0.142 4.181 4.320 0.005 0.000 0.205 51 K C 0.973 177.684 176.600 0.185 0.000 1.050 51 K CA 1.346 57.656 56.287 0.039 0.000 0.938 51 K CB 0.151 32.593 32.500 -0.095 0.000 0.718 51 K HN 0.415 nan 8.250 nan 0.000 0.442 52 D N 1.045 121.557 120.400 0.188 0.000 2.116 52 D HA -0.195 4.448 4.640 0.005 0.000 0.193 52 D C 1.617 178.052 176.300 0.224 0.000 0.998 52 D CA 1.329 55.461 54.000 0.220 0.000 0.836 52 D CB -0.108 40.790 40.800 0.164 0.000 0.951 52 D HN 0.340 nan 8.370 nan 0.000 0.449 53 E N 0.149 120.487 120.200 0.231 0.000 2.171 53 E HA -0.174 4.178 4.350 0.005 0.000 0.197 53 E C 2.366 179.156 176.600 0.316 0.000 0.997 53 E CA 0.461 57.049 56.400 0.313 0.000 0.810 53 E CB -0.133 29.823 29.700 0.426 0.000 0.738 53 E HN 0.304 nan 8.360 nan 0.000 0.467 54 L N 0.580 121.866 121.223 0.106 0.000 2.083 54 L HA -0.208 4.134 4.340 0.005 0.000 0.209 54 L C 2.390 179.327 176.870 0.111 0.000 1.083 54 L CA 0.965 55.741 54.840 -0.107 0.000 0.752 54 L CB -0.410 41.564 42.059 -0.141 0.000 0.899 54 L HN 0.174 nan 8.230 nan 0.000 0.433 55 I N -0.492 120.195 120.570 0.195 0.000 2.127 55 I HA -0.314 3.858 4.170 0.005 0.000 0.241 55 I C 2.263 178.615 176.117 0.391 0.000 1.075 55 I CA 1.273 62.718 61.300 0.241 0.000 1.334 55 I CB -0.576 37.560 38.000 0.226 0.000 1.040 55 I HN 0.296 nan 8.210 nan 0.000 0.405 56 D N 1.229 121.805 120.400 0.294 0.000 2.127 56 D HA -0.235 4.408 4.640 0.005 0.000 0.190 56 D C 2.224 178.703 176.300 0.298 0.000 1.000 56 D CA 2.042 56.207 54.000 0.275 0.000 0.839 56 D CB -0.177 40.755 40.800 0.220 0.000 0.955 56 D HN 0.362 nan 8.370 nan 0.000 0.446 57 A N 0.716 123.715 122.820 0.298 0.000 1.948 57 A HA -0.210 4.113 4.320 0.005 0.000 0.220 57 A C 2.273 180.001 177.584 0.240 0.000 1.177 57 A CA 1.602 53.806 52.037 0.279 0.000 0.636 57 A CB -1.277 17.935 19.000 0.354 0.000 0.815 57 A HN 0.566 nan 8.150 nan 0.000 0.449 58 W N -0.564 120.730 121.300 -0.010 0.000 2.355 58 W HA -0.199 4.464 4.660 0.004 0.000 0.309 58 W C 1.676 178.037 176.519 -0.263 0.000 1.206 58 W CA 1.476 58.707 57.345 -0.190 0.000 1.284 58 W CB -0.254 29.006 29.460 -0.333 0.000 1.145 58 W HN 0.385 nan 8.180 nan 0.000 0.502 59 F N 1.202 121.144 119.950 -0.014 0.000 2.293 59 F HA -0.183 4.347 4.527 0.004 0.000 0.300 59 F C 2.077 177.817 175.800 -0.100 0.000 1.086 59 F CA 1.425 59.341 58.000 -0.139 0.000 1.375 59 F CB -0.718 38.294 39.000 0.021 0.000 1.045 59 F HN -0.213 nan 8.300 nan 0.000 0.516 60 D N -0.375 120.088 120.400 0.105 0.000 2.224 60 D HA -0.099 4.544 4.640 0.005 0.000 0.205 60 D C 2.292 178.555 176.300 -0.062 0.000 0.965 60 D CA 0.573 54.595 54.000 0.035 0.000 0.852 60 D CB -0.244 40.596 40.800 0.068 0.000 0.947 60 D HN 0.192 nan 8.370 nan 0.000 0.494 61 R N 0.677 121.094 120.500 -0.138 0.000 2.075 61 R HA -0.079 4.263 4.340 0.005 0.000 0.232 61 R C 2.064 178.183 176.300 -0.302 0.000 1.126 61 R CA 1.353 57.322 56.100 -0.218 0.000 0.963 61 R CB -0.061 30.065 30.300 -0.290 0.000 0.858 61 R HN 0.060 nan 8.270 nan 0.000 0.435 62 A N 1.405 123.950 122.820 -0.458 0.000 1.865 62 A HA -0.208 4.115 4.320 0.005 0.000 0.217 62 A C 1.636 179.156 177.584 -0.107 0.000 1.191 62 A CA 2.017 53.773 52.037 -0.469 0.000 0.623 62 A CB -0.763 17.644 19.000 -0.989 0.000 0.826 62 A HN 0.403 nan 8.150 nan 0.000 0.444 63 D N -0.204 120.203 120.400 0.013 0.000 2.228 63 D HA -0.143 4.500 4.640 0.005 0.000 0.203 63 D C 2.296 178.492 176.300 -0.173 0.000 0.988 63 D CA 1.710 55.681 54.000 -0.048 0.000 0.864 63 D CB -0.189 40.548 40.800 -0.105 0.000 0.928 63 D HN 0.618 nan 8.370 nan 0.000 0.469 64 S N -0.758 114.868 115.700 -0.124 0.000 2.456 64 S HA 0.034 4.507 4.470 0.005 0.000 0.224 64 S C 1.326 175.879 174.600 -0.079 0.000 1.035 64 S CA -0.267 57.870 58.200 -0.105 0.000 0.940 64 S CB 0.491 63.644 63.200 -0.079 0.000 0.799 64 S HN -0.101 nan 8.310 nan 0.000 0.508 68 K N 0.387 120.783 120.400 -0.007 0.000 2.032 68 K HA -0.166 4.157 4.320 0.005 0.000 0.209 68 K C 1.834 178.415 176.600 -0.032 0.000 1.048 68 K CA 2.171 58.450 56.287 -0.013 0.000 0.927 68 K CB -1.055 31.440 32.500 -0.007 0.000 0.712 68 K HN 0.565 nan 8.250 nan 0.000 0.441 69 E N 0.255 120.438 120.200 -0.030 0.000 2.058 69 E HA -0.020 4.333 4.350 0.005 0.000 0.194 69 E C 2.105 178.545 176.600 -0.266 0.000 0.997 69 E CA 1.561 57.925 56.400 -0.059 0.000 0.801 69 E CB -0.517 29.194 29.700 0.018 0.000 0.746 69 E HN 0.526 nan 8.360 nan 0.000 0.450 70 A N 0.408 123.001 122.820 -0.380 0.000 2.225 70 A HA -0.168 4.155 4.320 0.005 0.000 0.215 70 A C 1.396 178.645 177.584 -0.558 0.000 1.164 70 A CA 1.662 53.185 52.037 -0.858 0.000 0.710 70 A CB -0.596 18.147 19.000 -0.428 0.000 0.780 70 A HN 0.508 nan 8.150 nan 0.000 0.473 71 E N -0.391 119.664 120.200 -0.240 0.000 2.601 71 E HA 0.150 4.502 4.350 0.005 0.000 0.219 71 E C 0.279 176.863 176.600 -0.027 0.000 0.964 71 E CA 0.219 56.558 56.400 -0.102 0.000 1.050 71 E CB -0.101 29.567 29.700 -0.053 0.000 1.068 71 E HN 0.414 nan 8.360 nan 0.000 0.496 72 S N 0.454 116.147 115.700 -0.012 0.000 2.564 72 S HA 0.431 4.903 4.470 0.005 0.000 0.278 72 S C 1.355 176.002 174.600 0.078 0.000 1.333 72 S CA -0.170 58.052 58.200 0.037 0.000 1.048 72 S CB 1.745 64.971 63.200 0.043 0.000 0.900 72 S HN 0.284 nan 8.310 nan 0.000 0.505 73 A N 3.373 126.226 122.820 0.055 0.000 1.978 73 A HA 0.067 4.390 4.320 0.005 0.000 0.220 73 A C 2.180 179.800 177.584 0.059 0.000 1.170 73 A CA 1.718 53.786 52.037 0.053 0.000 0.636 73 A CB -1.679 17.341 19.000 0.033 0.000 0.810 73 A HN 1.167 nan 8.150 nan 0.000 0.448 74 G N -1.502 107.334 108.800 0.060 0.000 2.432 74 G HA2 -0.199 3.763 3.960 0.005 0.000 0.219 74 G HA3 -0.199 3.763 3.960 0.005 0.000 0.219 74 G C 1.407 176.327 174.900 0.034 0.000 1.135 74 G CA 1.059 46.184 45.100 0.041 0.000 0.767 74 G HN 0.534 nan 8.290 nan 0.000 0.550 75 F N 0.868 120.770 119.950 -0.080 0.000 2.113 75 F HA 0.042 4.572 4.527 0.005 0.000 0.297 75 F C 2.233 177.988 175.800 -0.074 0.000 1.103 75 F CA 0.882 58.813 58.000 -0.115 0.000 1.248 75 F CB -0.119 38.808 39.000 -0.122 0.000 0.999 75 F HN 0.028 nan 8.300 nan 0.000 0.475 76 L N 0.512 121.791 121.223 0.093 0.000 2.353 76 L HA -0.206 4.137 4.340 0.005 0.000 0.220 76 L C 1.976 178.779 176.870 -0.111 0.000 1.133 76 L CA 1.358 56.192 54.840 -0.009 0.000 0.798 76 L CB -0.965 41.130 42.059 0.060 0.000 0.922 76 L HN 0.177 nan 8.230 nan 0.000 0.445 77 D N -0.498 119.841 120.400 -0.101 0.000 2.144 77 D HA -0.038 4.605 4.640 0.005 0.000 0.200 77 D C 1.170 177.390 176.300 -0.134 0.000 0.978 77 D CA 0.504 54.450 54.000 -0.089 0.000 0.833 77 D CB 0.083 40.854 40.800 -0.049 0.000 0.961 77 D HN 0.216 nan 8.370 nan 0.000 0.470 78 L N 0.983 122.075 121.223 -0.219 0.000 2.472 78 L HA 0.005 4.348 4.340 0.005 0.000 0.273 78 L C 0.713 177.463 176.870 -0.199 0.000 1.254 78 L CA -0.294 54.419 54.840 -0.213 0.000 0.823 78 L CB 0.228 42.105 42.059 -0.304 0.000 1.096 78 L HN -0.255 nan 8.230 nan 0.000 0.521 79 V N 0.413 120.248 119.914 -0.132 0.000 2.904 79 V HA 0.162 4.284 4.120 0.005 0.000 0.305 79 V C 1.222 177.254 176.094 -0.104 0.000 1.067 79 V CA 0.376 62.618 62.300 -0.096 0.000 1.044 79 V CB 1.244 33.038 31.823 -0.048 0.000 1.050 79 V HN 1.002 nan 8.190 nan 0.000 0.475 80 A N 2.637 125.413 122.820 -0.074 0.000 1.903 80 A HA -0.216 4.107 4.320 0.005 0.000 0.219 80 A C 2.389 179.955 177.584 -0.031 0.000 1.191 80 A CA 2.743 54.747 52.037 -0.055 0.000 0.638 80 A CB -0.935 18.047 19.000 -0.031 0.000 0.823 80 A HN 1.128 nan 8.150 nan 0.000 0.451 81 S N -0.345 115.342 115.700 -0.021 0.000 2.344 81 S HA -0.187 4.286 4.470 0.005 0.000 0.217 81 S C 1.639 176.250 174.600 0.018 0.000 1.033 81 S CA 1.593 59.786 58.200 -0.011 0.000 1.017 81 S CB -1.008 62.177 63.200 -0.026 0.000 0.941 81 S HN 0.550 nan 8.310 nan 0.000 0.430 82 E N 1.293 121.495 120.200 0.003 0.000 2.171 82 E HA -0.129 4.223 4.350 0.005 0.000 0.197 82 E C 2.271 178.936 176.600 0.108 0.000 0.997 82 E CA 1.388 57.817 56.400 0.049 0.000 0.810 82 E CB -0.565 29.143 29.700 0.014 0.000 0.738 82 E HN 0.650 nan 8.360 nan 0.000 0.467 83 R N -0.453 120.045 120.500 -0.004 0.000 2.070 83 R HA -0.012 4.330 4.340 0.005 0.000 0.233 83 R C 2.629 179.044 176.300 0.193 0.000 1.137 83 R CA 1.760 57.840 56.100 -0.033 0.000 0.945 83 R CB -0.509 29.670 30.300 -0.200 0.000 0.845 83 R HN 0.330 nan 8.270 nan 0.000 0.430 84 I N -0.092 120.563 120.570 0.142 0.000 2.163 84 I HA -0.339 3.834 4.170 0.005 0.000 0.243 84 I C 2.740 178.970 176.117 0.189 0.000 1.085 84 I CA 1.341 62.729 61.300 0.148 0.000 1.347 84 I CB -0.527 37.526 38.000 0.089 0.000 1.044 84 I HN 0.341 nan 8.210 nan 0.000 0.408 85 H N 0.009 119.144 119.070 0.109 0.000 2.387 85 H HA -0.244 4.315 4.556 0.005 0.000 0.299 85 H C 2.247 177.669 175.328 0.158 0.000 1.090 85 H CA 1.824 57.940 56.048 0.113 0.000 1.332 85 H CB -0.084 29.719 29.762 0.069 0.000 1.386 85 H HN 0.393 nan 8.280 nan 0.000 0.516 86 H N 0.859 120.038 119.070 0.181 0.000 2.363 86 H HA -0.046 4.513 4.556 0.005 0.000 0.301 86 H C 2.625 178.041 175.328 0.148 0.000 1.074 86 H CA 1.156 57.303 56.048 0.165 0.000 1.354 86 H CB -0.007 29.881 29.762 0.210 0.000 1.397 86 H HN 0.337 nan 8.280 nan 0.000 0.516 87 L N 0.317 121.777 121.223 0.394 0.000 2.027 87 L HA -0.089 4.254 4.340 0.005 0.000 0.206 87 L C 1.521 178.506 176.870 0.190 0.000 1.074 87 L CA 0.575 55.595 54.840 0.299 0.000 0.745 87 L CB -0.314 41.914 42.059 0.282 0.000 0.898 87 L HN 0.082 nan 8.230 nan 0.000 0.433 91 W N 3.313 124.542 121.300 -0.118 0.000 2.333 91 W HA -0.116 4.546 4.660 0.003 0.000 0.316 91 W C 2.289 178.632 176.519 -0.295 0.000 1.215 91 W CA 2.416 59.641 57.345 -0.199 0.000 1.278 91 W CB -0.401 28.962 29.460 -0.160 0.000 1.154 91 W HN 0.034 nan 8.180 nan 0.000 0.486 92 L N 0.035 121.170 121.223 -0.147 0.000 2.156 92 L HA -0.187 4.155 4.340 0.005 0.000 0.208 92 L C 2.130 178.875 176.870 -0.208 0.000 1.095 92 L CA 1.385 55.909 54.840 -0.527 0.000 0.770 92 L CB -0.820 40.810 42.059 -0.715 0.000 0.914 92 L HN -0.119 nan 8.230 nan 0.000 0.439 93 D N 0.287 120.647 120.400 -0.066 0.000 2.117 93 D HA -0.164 4.479 4.640 0.005 0.000 0.197 93 D C 2.263 178.511 176.300 -0.086 0.000 0.987 93 D CA 1.465 55.468 54.000 0.005 0.000 0.829 93 D CB -0.122 40.683 40.800 0.009 0.000 0.961 93 D HN 0.293 nan 8.370 nan 0.000 0.460 94 A N 0.969 123.661 122.820 -0.213 0.000 1.873 94 A HA -0.186 4.137 4.320 0.005 0.000 0.218 94 A C 2.401 179.696 177.584 -0.480 0.000 1.193 94 A CA 1.308 53.134 52.037 -0.350 0.000 0.629 94 A CB -0.993 17.730 19.000 -0.461 0.000 0.826 94 A HN 0.248 nan 8.150 nan 0.000 0.447 95 L N -0.856 120.008 121.223 -0.599 0.000 2.131 95 L HA -0.196 4.147 4.340 0.005 0.000 0.210 95 L C 2.983 179.899 176.870 0.078 0.000 1.092 95 L CA 0.939 55.481 54.840 -0.496 0.000 0.759 95 L CB -0.612 41.072 42.059 -0.626 0.000 0.903 95 L HN 0.456 nan 8.230 nan 0.000 0.435 96 A N -0.204 122.728 122.820 0.186 0.000 2.070 96 A HA -0.116 4.206 4.320 0.005 0.000 0.220 96 A C 2.341 180.006 177.584 0.135 0.000 1.159 96 A CA 1.247 53.464 52.037 0.301 0.000 0.656 96 A CB -0.701 18.483 19.000 0.307 0.000 0.800 96 A HN 0.207 nan 8.150 nan 0.000 0.453 97 V N -0.455 119.514 119.914 0.093 0.000 2.363 97 V HA -0.210 3.912 4.120 0.005 0.000 0.254 97 V C 0.866 177.035 176.094 0.125 0.000 1.074 97 V CA 1.803 64.163 62.300 0.100 0.000 1.069 97 V CB -0.514 31.367 31.823 0.098 0.000 0.659 97 V HN 0.643 nan 8.190 nan 0.000 0.455 98 Q N -1.406 118.521 119.800 0.211 0.000 3.090 98 Q HA 0.305 4.647 4.340 0.005 0.000 0.241 98 Q C 0.852 176.885 176.000 0.053 0.000 0.958 98 Q CA -0.124 55.720 55.803 0.068 0.000 0.715 98 Q CB 1.468 30.172 28.738 -0.057 0.000 1.298 98 Q HN 0.429 nan 8.270 nan 0.000 0.468 99 R N 1.585 122.067 120.500 -0.031 0.000 2.073 99 R HA -0.197 4.146 4.340 0.005 0.000 0.234 99 R C 2.273 178.442 176.300 -0.217 0.000 1.134 99 R CA 2.354 58.344 56.100 -0.183 0.000 0.952 99 R CB 0.254 30.293 30.300 -0.436 0.000 0.850 99 R HN 0.430 nan 8.270 nan 0.000 0.433 100 K N 0.061 120.342 120.400 -0.198 0.000 2.063 100 K HA -0.091 4.232 4.320 0.005 0.000 0.208 100 K C 2.026 178.530 176.600 -0.160 0.000 1.048 100 K CA 1.873 58.053 56.287 -0.179 0.000 0.928 100 K CB -1.165 31.247 32.500 -0.145 0.000 0.713 100 K HN 0.133 nan 8.250 nan 0.000 0.442 101 V N 1.528 121.337 119.914 -0.175 0.000 2.261 101 V HA -0.267 3.856 4.120 0.005 0.000 0.246 101 V C 2.766 178.666 176.094 -0.323 0.000 1.047 101 V CA 2.505 64.658 62.300 -0.244 0.000 1.015 101 V CB -0.791 30.824 31.823 -0.346 0.000 0.642 101 V HN 0.689 nan 8.190 nan 0.000 0.446 102 T N -0.232 114.186 114.554 -0.227 0.000 2.653 102 T HA -0.330 4.023 4.350 0.005 0.000 0.268 102 T C 2.008 176.666 174.700 -0.070 0.000 1.035 102 T CA 2.236 64.284 62.100 -0.086 0.000 1.154 102 T CB -0.353 68.632 68.868 0.196 0.000 0.862 102 T HN 0.426 nan 8.240 nan 0.000 0.441 103 R N 0.967 121.402 120.500 -0.109 0.000 2.083 103 R HA -0.070 4.273 4.340 0.005 0.000 0.237 103 R C 1.369 177.599 176.300 -0.118 0.000 1.137 103 R CA 1.100 57.112 56.100 -0.147 0.000 0.951 103 R CB -0.202 29.979 30.300 -0.199 0.000 0.851 103 R HN 0.517 nan 8.270 nan 0.000 0.434 109 K N 2.451 122.923 120.400 0.121 0.000 2.142 109 K HA 0.516 4.839 4.320 0.005 0.000 0.250 109 K C -0.713 175.944 176.600 0.095 0.000 1.148 109 K CA -0.125 56.225 56.287 0.105 0.000 1.040 109 K CB 0.544 33.105 32.500 0.100 0.000 1.569 109 K HN 0.291 nan 8.250 nan 0.000 0.361 110 L N 0.280 121.553 121.223 0.083 0.000 2.371 110 L HA 0.444 4.787 4.340 0.005 0.000 0.262 110 L C -0.065 176.838 176.870 0.054 0.000 1.006 110 L CA 0.513 55.396 54.840 0.071 0.000 0.818 110 L CB 1.652 43.753 42.059 0.071 0.000 1.354 110 L HN 0.813 nan 8.230 nan 0.000 0.415 115 I N -0.355 120.239 120.570 0.040 0.000 2.226 115 I HA 0.009 4.182 4.170 0.005 0.000 0.245 115 I C 2.434 178.573 176.117 0.038 0.000 1.100 115 I CA 3.387 64.709 61.300 0.036 0.000 1.374 115 I CB -2.098 35.920 38.000 0.030 0.000 1.057 115 I HN 1.264 nan 8.210 nan 0.000 0.413 116 H N -0.529 118.565 119.070 0.040 0.000 2.353 116 H HA 0.058 4.617 4.556 0.005 0.000 0.300 116 H C 2.481 177.837 175.328 0.048 0.000 1.090 116 H CA 3.224 59.297 56.048 0.042 0.000 1.327 116 H CB -0.853 28.936 29.762 0.044 0.000 1.383 116 H HN 1.147 nan 8.280 nan 0.000 0.508 117 I N 0.251 120.854 120.570 0.055 0.000 2.584 117 I HA 0.199 4.372 4.170 0.005 0.000 0.255 117 I C 2.642 178.788 176.117 0.049 0.000 1.145 117 I CA 2.173 63.509 61.300 0.060 0.000 1.462 117 I CB -1.801 36.245 38.000 0.077 0.000 1.102 117 I HN 0.848 nan 8.210 nan 0.000 0.433 118 Q N 0.485 120.315 119.800 0.049 0.000 2.016 118 Q HA -0.184 4.158 4.340 0.005 0.000 0.200 118 Q C 2.357 178.379 176.000 0.038 0.000 0.978 118 Q CA 1.933 57.764 55.803 0.047 0.000 0.833 118 Q CB -1.054 27.713 28.738 0.049 0.000 0.895 118 Q HN 1.123 nan 8.270 nan 0.000 0.427 119 I N 0.926 121.516 120.570 0.034 0.000 2.264 119 I HA -0.115 4.058 4.170 0.005 0.000 0.248 119 I C -0.700 175.431 176.117 0.024 0.000 1.111 119 I CA 1.719 63.036 61.300 0.028 0.000 1.382 119 I CB -0.672 37.343 38.000 0.026 0.000 1.060 119 I HN 0.266 nan 8.210 nan 0.000 0.418 120 P HA -0.098 nan 4.420 nan 0.000 0.218 120 P C 1.635 178.938 177.300 0.006 0.000 1.149 120 P CA 2.045 65.156 63.100 0.018 0.000 0.817 120 P CB -0.266 31.450 31.700 0.027 0.000 0.785 121 A N 0.307 123.129 122.820 0.003 0.000 1.902 121 A HA -0.043 4.279 4.320 0.005 0.000 0.217 121 A C 1.583 179.172 177.584 0.008 0.000 1.181 121 A CA 0.909 52.938 52.037 -0.014 0.000 0.623 121 A CB -1.453 17.544 19.000 -0.005 0.000 0.818 121 A HN 0.039 nan 8.150 nan 0.000 0.443 125 V N 1.368 121.260 119.914 -0.036 0.000 2.282 125 V HA -0.253 3.869 4.120 0.005 0.000 0.249 125 V C 2.016 178.057 176.094 -0.090 0.000 1.057 125 V CA 2.598 64.879 62.300 -0.033 0.000 1.032 125 V CB -0.372 31.489 31.823 0.063 0.000 0.645 125 V HN 0.334 nan 8.190 nan 0.000 0.447 126 S N -0.434 115.236 115.700 -0.050 0.000 2.356 126 S HA -0.212 4.260 4.470 0.005 0.000 0.223 126 S C 2.438 176.998 174.600 -0.066 0.000 1.032 126 S CA 1.861 60.030 58.200 -0.051 0.000 1.005 126 S CB -0.560 62.627 63.200 -0.022 0.000 0.867 126 S HN 0.718 nan 8.310 nan 0.000 0.449 127 R N 1.477 121.943 120.500 -0.057 0.000 2.083 127 R HA -0.120 4.222 4.340 0.005 0.000 0.237 127 R C 2.380 178.643 176.300 -0.061 0.000 1.137 127 R CA 2.297 58.374 56.100 -0.038 0.000 0.951 127 R CB -2.231 28.044 30.300 -0.041 0.000 0.851 127 R HN 0.557 nan 8.270 nan 0.000 0.434 128 T N 0.268 114.718 114.554 -0.174 0.000 2.708 128 T HA -0.109 4.244 4.350 0.005 0.000 0.266 128 T C 2.157 176.665 174.700 -0.320 0.000 1.037 128 T CA 1.469 63.383 62.100 -0.310 0.000 1.146 128 T CB -0.360 68.198 68.868 -0.517 0.000 0.865 128 T HN 0.197 nan 8.240 nan 0.000 0.435 129 V N 1.619 121.307 119.914 -0.377 0.000 2.343 129 V HA -0.205 3.918 4.120 0.005 0.000 0.247 129 V C 2.631 178.639 176.094 -0.143 0.000 1.051 129 V CA 1.689 63.785 62.300 -0.340 0.000 1.036 129 V CB -0.632 31.028 31.823 -0.272 0.000 0.654 129 V HN 0.523 nan 8.190 nan 0.000 0.451 130 Q N -1.972 117.785 119.800 -0.071 0.000 2.172 130 Q HA -0.224 4.119 4.340 0.005 0.000 0.200 130 Q C 2.029 178.031 176.000 0.004 0.000 0.964 130 Q CA 1.819 57.604 55.803 -0.030 0.000 0.855 130 Q CB -0.196 28.534 28.738 -0.014 0.000 0.918 130 Q HN 0.819 nan 8.270 nan 0.000 0.444 131 W N 0.429 121.636 121.300 -0.154 0.000 2.381 131 W HA -0.167 4.494 4.660 0.003 0.000 0.301 131 W C 1.723 178.157 176.519 -0.141 0.000 1.205 131 W CA 1.097 58.359 57.345 -0.138 0.000 1.285 131 W CB 0.063 29.431 29.460 -0.153 0.000 1.133 131 W HN -0.175 nan 8.180 nan 0.000 0.521 132 V N 1.080 121.107 119.914 0.189 0.000 2.427 132 V HA -0.255 3.867 4.120 0.005 0.000 0.248 132 V C 2.482 178.516 176.094 -0.099 0.000 1.051 132 V CA 2.188 64.528 62.300 0.066 0.000 1.048 132 V CB -0.972 30.861 31.823 0.017 0.000 0.666 132 V HN 0.194 nan 8.190 nan 0.000 0.456 133 R N 0.407 120.851 120.500 -0.093 0.000 2.073 133 R HA -0.181 4.162 4.340 0.005 0.000 0.234 133 R C 2.443 178.667 176.300 -0.126 0.000 1.134 133 R CA 2.035 58.082 56.100 -0.088 0.000 0.952 133 R CB -0.298 29.959 30.300 -0.071 0.000 0.850 133 R HN 0.623 nan 8.270 nan 0.000 0.433 134 E N 0.127 120.217 120.200 -0.184 0.000 2.150 134 E HA -0.040 4.313 4.350 0.005 0.000 0.193 134 E C 1.666 178.080 176.600 -0.309 0.000 0.985 134 E CA 1.088 57.355 56.400 -0.222 0.000 0.814 134 E CB -0.535 29.028 29.700 -0.229 0.000 0.752 134 E HN 0.621 nan 8.360 nan 0.000 0.466 135 A N 0.104 122.626 122.820 -0.498 0.000 2.209 135 A HA 0.475 4.798 4.320 0.005 0.000 0.212 135 A C 2.290 179.791 177.584 -0.139 0.000 1.158 135 A CA 1.223 52.917 52.037 -0.572 0.000 0.742 135 A CB -0.180 18.180 19.000 -1.067 0.000 0.790 135 A HN 0.931 nan 8.150 nan 0.000 0.472 136 A N -0.914 121.869 122.820 -0.061 0.000 2.532 136 A HA 0.510 4.833 4.320 0.005 0.000 0.273 136 A C 0.281 177.860 177.584 -0.009 0.000 1.342 136 A CA -0.123 51.938 52.037 0.041 0.000 0.929 136 A CB -0.085 18.924 19.000 0.013 0.000 1.051 136 A HN 0.459 nan 8.150 nan 0.000 0.521 137 Q N -1.912 117.873 119.800 -0.024 0.000 2.484 137 Q HA 0.883 5.225 4.340 0.005 0.000 0.285 137 Q C -0.060 175.930 176.000 -0.018 0.000 1.097 137 Q CA 0.192 55.978 55.803 -0.029 0.000 0.802 137 Q CB 1.896 30.605 28.738 -0.048 0.000 1.444 137 Q HN 0.607 nan 8.270 nan 0.000 0.429 148 E N 3.113 123.314 120.200 0.002 0.000 2.384 148 E HA 0.060 4.412 4.350 0.005 0.000 0.266 148 E C 0.591 177.191 176.600 0.001 0.000 1.012 148 E CA 0.207 56.608 56.400 0.002 0.000 0.901 148 E CB 1.134 30.838 29.700 0.007 0.000 0.967 148 E HN 0.690 nan 8.360 nan 0.000 0.435 149 E N 1.491 121.689 120.200 -0.004 0.000 2.065 149 E HA -0.253 4.100 4.350 0.005 0.000 0.201 149 E C 1.802 178.404 176.600 0.004 0.000 1.016 149 E CA 2.099 58.494 56.400 -0.007 0.000 0.818 149 E CB 0.058 29.752 29.700 -0.009 0.000 0.749 149 E HN 0.537 nan 8.360 nan 0.000 0.453 150 S N 0.266 115.972 115.700 0.011 0.000 2.370 150 S HA -0.181 4.291 4.470 0.005 0.000 0.226 150 S C 2.149 176.767 174.600 0.031 0.000 1.033 150 S CA 1.732 59.945 58.200 0.021 0.000 1.011 150 S CB -0.782 62.431 63.200 0.020 0.000 0.852 150 S HN 0.162 nan 8.310 nan 0.000 0.457 151 T N 3.094 117.663 114.554 0.025 0.000 2.622 151 T HA -0.029 4.324 4.350 0.005 0.000 0.266 151 T C 1.722 176.447 174.700 0.040 0.000 1.047 151 T CA 1.458 63.576 62.100 0.030 0.000 1.159 151 T CB -0.694 68.186 68.868 0.021 0.000 0.863 151 T HN 0.264 nan 8.240 nan 0.000 0.422 152 L N 1.165 122.406 121.223 0.030 0.000 2.079 152 L HA -0.098 4.245 4.340 0.005 0.000 0.210 152 L C 2.410 179.323 176.870 0.071 0.000 1.081 152 L CA 1.885 56.747 54.840 0.038 0.000 0.752 152 L CB -1.397 40.664 42.059 0.003 0.000 0.896 152 L HN 0.234 nan 8.230 nan 0.000 0.433 153 T N -1.198 113.392 114.554 0.059 0.000 2.701 153 T HA -0.158 4.195 4.350 0.005 0.000 0.263 153 T C 1.720 176.511 174.700 0.151 0.000 1.040 153 T CA 1.952 64.112 62.100 0.100 0.000 1.147 153 T CB -0.513 68.394 68.868 0.065 0.000 0.865 153 T HN 0.418 nan 8.240 nan 0.000 0.426 154 T N 2.104 116.719 114.554 0.102 0.000 2.759 154 T HA -0.013 4.340 4.350 0.005 0.000 0.269 154 T C 1.952 176.723 174.700 0.119 0.000 1.042 154 T CA 0.986 63.145 62.100 0.097 0.000 1.140 154 T CB -0.411 68.496 68.868 0.065 0.000 0.864 154 T HN 0.323 nan 8.240 nan 0.000 0.455 155 I N -0.377 120.264 120.570 0.118 0.000 2.286 155 I HA -0.097 4.075 4.170 0.005 0.000 0.245 155 I C 2.231 178.474 176.117 0.209 0.000 1.104 155 I CA 1.152 62.524 61.300 0.119 0.000 1.397 155 I CB -0.338 37.713 38.000 0.086 0.000 1.072 155 I HN 0.211 nan 8.210 nan 0.000 0.417 156 Y N 1.898 122.241 120.300 0.071 0.000 2.145 156 Y HA -0.089 4.464 4.550 0.004 0.000 0.286 156 Y C 1.445 177.444 175.900 0.165 0.000 1.145 156 Y CA 0.956 59.092 58.100 0.060 0.000 1.148 156 Y CB -0.274 38.154 38.460 -0.054 0.000 0.981 156 Y HN -0.110 nan 8.280 nan 0.000 0.507 160 F N 2.268 122.258 119.950 0.065 0.000 2.043 160 F HA 0.067 4.597 4.527 0.005 0.000 0.297 160 F C 1.669 177.555 175.800 0.143 0.000 1.121 160 F CA 1.171 59.187 58.000 0.026 0.000 1.199 160 F CB -0.792 38.113 39.000 -0.158 0.000 0.968 160 F HN 0.209 nan 8.300 nan 0.000 0.478 161 F N -1.016 118.953 119.950 0.031 0.000 2.171 161 F HA -0.209 4.320 4.527 0.005 0.000 0.300 161 F C 2.400 178.177 175.800 -0.038 0.000 1.090 161 F CA 1.734 59.681 58.000 -0.090 0.000 1.293 161 F CB -1.018 37.963 39.000 -0.031 0.000 1.013 161 F HN 0.073 nan 8.300 nan 0.000 0.486 162 F N -0.516 119.432 119.950 -0.003 0.000 2.113 162 F HA -0.131 4.398 4.527 0.004 0.000 0.297 162 F C 1.549 177.305 175.800 -0.074 0.000 1.103 162 F CA 0.479 58.384 58.000 -0.159 0.000 1.248 162 F CB -0.515 38.165 39.000 -0.534 0.000 0.999 162 F HN 0.017 nan 8.300 nan 0.000 0.475 166 D N 1.655 121.752 120.400 -0.505 0.000 2.359 166 D HA -0.003 4.640 4.640 0.005 0.000 0.250 166 D C 0.719 176.865 176.300 -0.257 0.000 1.264 166 D CA 0.326 54.099 54.000 -0.379 0.000 0.911 166 D CB 1.170 41.801 40.800 -0.282 0.000 1.056 166 D HN -0.006 nan 8.370 nan 0.000 0.499 167 E N 2.104 122.200 120.200 -0.173 0.000 2.489 167 E HA 0.011 4.364 4.350 0.005 0.000 0.193 167 E C 0.124 176.684 176.600 -0.067 0.000 1.057 167 E CA -0.138 56.182 56.400 -0.134 0.000 0.866 167 E CB -0.148 29.484 29.700 -0.115 0.000 0.916 167 E HN 0.428 nan 8.360 nan 0.000 0.500 168 S N -0.144 115.548 115.700 -0.014 0.000 2.584 168 S HA 0.026 4.498 4.470 0.005 0.000 0.270 168 S C 0.487 175.051 174.600 -0.060 0.000 1.346 168 S CA -0.803 57.372 58.200 -0.041 0.000 1.018 168 S CB 0.848 63.958 63.200 -0.151 0.000 0.899 168 S HN 0.193 nan 8.310 nan 0.000 0.542 169 E N 0.914 121.075 120.200 -0.065 0.000 2.384 169 E HA -0.046 4.306 4.350 0.005 0.000 0.266 169 E C 0.375 176.962 176.600 -0.022 0.000 1.012 169 E CA 0.328 56.704 56.400 -0.041 0.000 0.901 169 E CB 0.031 29.710 29.700 -0.035 0.000 0.967 169 E HN 0.882 nan 8.360 nan 0.000 0.435 170 N N 2.060 120.761 118.700 0.001 0.000 2.713 170 N HA -0.277 4.465 4.740 0.005 0.000 0.251 170 N C -0.651 174.903 175.510 0.073 0.000 1.117 170 N CA 1.442 54.513 53.050 0.034 0.000 0.770 170 N CB -1.190 37.315 38.487 0.028 0.000 1.137 170 N HN 0.510 nan 8.380 nan 0.000 0.566 171 S N -4.365 111.371 115.700 0.060 0.000 3.581 171 S HA -0.304 4.169 4.470 0.005 0.000 0.354 171 S C 1.733 176.422 174.600 0.148 0.000 1.059 171 S CA 1.790 60.062 58.200 0.121 0.000 1.060 171 S CB -2.265 61.090 63.200 0.258 0.000 0.908 171 S HN 0.976 nan 8.310 nan 0.000 0.475 172 R N 0.513 121.041 120.500 0.047 0.000 2.134 172 R HA -0.248 4.095 4.340 0.005 0.000 0.248 172 R C 1.539 177.920 176.300 0.135 0.000 1.143 172 R CA 2.850 58.970 56.100 0.033 0.000 0.957 172 R CB -1.788 28.449 30.300 -0.105 0.000 0.867 172 R HN 0.874 nan 8.270 nan 0.000 0.441 173 H N -0.547 118.650 119.070 0.211 0.000 2.321 173 H HA -0.064 4.494 4.556 0.005 0.000 0.300 173 H C 2.553 178.135 175.328 0.423 0.000 1.087 173 H CA 1.805 58.038 56.048 0.308 0.000 1.319 173 H CB 0.136 30.098 29.762 0.334 0.000 1.379 173 H HN 0.506 nan 8.280 nan 0.000 0.501 174 T N 0.757 115.670 114.554 0.597 0.000 2.746 174 T HA -0.141 4.211 4.350 0.005 0.000 0.267 174 T C 1.900 176.859 174.700 0.432 0.000 1.039 174 T CA 1.308 63.742 62.100 0.556 0.000 1.142 174 T CB -0.097 69.118 68.868 0.578 0.000 0.866 174 T HN 0.403 nan 8.240 nan 0.000 0.444 175 R N 1.181 121.894 120.500 0.356 0.000 2.081 175 R HA -0.083 4.259 4.340 0.005 0.000 0.235 175 R C 3.122 179.655 176.300 0.389 0.000 1.131 175 R CA 1.629 57.946 56.100 0.362 0.000 0.960 175 R CB -0.853 29.611 30.300 0.274 0.000 0.856 175 R HN 0.538 nan 8.270 nan 0.000 0.436 176 Q N 1.307 121.277 119.800 0.283 0.000 2.046 176 Q HA -0.157 4.186 4.340 0.005 0.000 0.200 176 Q C 1.847 177.968 176.000 0.202 0.000 0.975 176 Q CA 1.729 57.651 55.803 0.199 0.000 0.836 176 Q CB -1.085 27.764 28.738 0.184 0.000 0.896 176 Q HN 0.488 nan 8.270 nan 0.000 0.428 177 F N 0.635 120.635 119.950 0.083 0.000 2.091 177 F HA -0.167 4.362 4.527 0.004 0.000 0.299 177 F C 2.062 177.944 175.800 0.137 0.000 1.103 177 F CA 1.947 59.949 58.000 0.003 0.000 1.228 177 F CB -0.361 38.429 39.000 -0.351 0.000 0.984 177 F HN 0.289 nan 8.300 nan 0.000 0.477 178 L N 1.125 122.550 121.223 0.337 0.000 2.017 178 L HA -0.176 4.167 4.340 0.005 0.000 0.208 178 L C 2.687 179.663 176.870 0.177 0.000 1.073 178 L CA 2.442 57.441 54.840 0.265 0.000 0.745 178 L CB -1.285 40.991 42.059 0.361 0.000 0.894 178 L HN 0.167 nan 8.230 nan 0.000 0.432 179 K N -0.449 120.058 120.400 0.178 0.000 2.044 179 K HA -0.215 4.107 4.320 0.005 0.000 0.210 179 K C 2.358 178.858 176.600 -0.166 0.000 1.049 179 K CA 2.040 58.272 56.287 -0.092 0.000 0.927 179 K CB -0.414 31.948 32.500 -0.229 0.000 0.713 179 K HN 0.545 nan 8.250 nan 0.000 0.443 180 R N -1.327 119.064 120.500 -0.182 0.000 2.066 180 R HA -0.039 4.304 4.340 0.005 0.000 0.232 180 R C 2.545 178.584 176.300 -0.435 0.000 1.131 180 R CA 2.164 58.071 56.100 -0.321 0.000 0.955 180 R CB -0.456 29.647 30.300 -0.329 0.000 0.851 180 R HN 0.562 nan 8.270 nan 0.000 0.432 181 H N 0.052 118.891 119.070 -0.384 0.000 2.357 181 H HA -0.049 4.510 4.556 0.004 0.000 0.301 181 H C 1.942 177.116 175.328 -0.256 0.000 1.082 181 H CA 1.425 57.263 56.048 -0.351 0.000 1.342 181 H CB -0.050 29.441 29.762 -0.452 0.000 1.389 181 H HN 0.073 nan 8.280 nan 0.000 0.511 182 L N 0.051 121.212 121.223 -0.104 0.000 2.046 182 L HA -0.115 4.228 4.340 0.005 0.000 0.208 182 L C 1.012 177.737 176.870 -0.242 0.000 1.077 182 L CA 0.874 55.652 54.840 -0.103 0.000 0.747 182 L CB -0.498 41.545 42.059 -0.026 0.000 0.896 182 L HN 0.270 nan 8.230 nan 0.000 0.432 186 A N -0.273 122.468 122.820 -0.131 0.000 1.869 186 A HA -0.175 4.148 4.320 0.005 0.000 0.218 186 A C 1.877 179.526 177.584 0.109 0.000 1.203 186 A CA 2.204 54.211 52.037 -0.050 0.000 0.638 186 A CB -1.139 17.785 19.000 -0.126 0.000 0.831 186 A HN 0.894 nan 8.150 nan 0.000 0.450 187 W N -0.783 120.502 121.300 -0.025 0.000 2.321 187 W HA 0.022 4.685 4.660 0.005 0.000 0.306 187 W C 0.829 177.335 176.519 -0.021 0.000 1.217 187 W CA 0.314 57.644 57.345 -0.025 0.000 1.257 187 W CB -1.408 28.033 29.460 -0.031 0.000 1.145 187 W HN 0.145 nan 8.180 nan 0.000 0.509 188 L N 0.000 121.334 121.223 0.185 0.000 2.949 188 L HA 0.000 4.343 4.340 0.005 0.000 0.249 188 L CA 0.000 54.901 54.840 0.101 0.000 0.813 188 L CB 0.000 42.102 42.059 0.072 0.000 0.961 188 L HN 0.000 nan 8.230 nan 0.000 0.502