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 3c8g_1_D DATA FIRST_RESID 2 DATA SEQUENCE ATLTEDDVLE QLDAQDNLFS FXXTAHSILL QGIRQFLPSL FVDNDEEIVE DATA SEQUENCE YAVXPLLAQS GPLDDIDVAL RLIYALGXXD KWLYADITHF SQYWHYLNEQ DATA SEQUENCE DETPGFADDI TWDFISNVNS ITRNATLYDA LKAXXFAXXX XXXEARFSGX DATA SEQUENCE VKTALTLAVT TTLKELT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.569 177.584 -0.025 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 3 T N 5.612 120.153 114.554 -0.022 0.000 2.769 3 T HA 0.375 4.725 4.350 0.000 0.000 0.293 3 T C 0.988 175.672 174.700 -0.027 0.000 0.931 3 T CA -0.267 61.820 62.100 -0.022 0.000 1.139 3 T CB -0.169 68.690 68.868 -0.016 0.000 0.881 3 T HN 0.801 nan 8.240 nan 0.000 0.532 4 L N 3.778 124.979 121.223 -0.036 0.000 2.706 4 L HA 0.129 4.470 4.340 0.000 0.000 0.282 4 L C 0.708 177.557 176.870 -0.036 0.000 1.219 4 L CA 0.059 54.873 54.840 -0.044 0.000 0.935 4 L CB -1.945 40.078 42.059 -0.060 0.000 1.204 4 L HN 0.630 nan 8.230 nan 0.000 0.491 5 T N -1.091 113.443 114.554 -0.033 0.000 2.929 5 T HA 0.238 4.589 4.350 0.000 0.000 0.284 5 T C 0.868 175.550 174.700 -0.031 0.000 1.014 5 T CA -0.692 61.392 62.100 -0.027 0.000 1.051 5 T CB 2.496 71.351 68.868 -0.021 0.000 1.028 5 T HN 0.679 nan 8.240 nan 0.000 0.485 6 E N 0.396 120.581 120.200 -0.025 0.000 2.153 6 E HA -0.187 4.163 4.350 0.000 0.000 0.194 6 E C 1.039 177.625 176.600 -0.024 0.000 0.988 6 E CA 1.180 57.565 56.400 -0.026 0.000 0.811 6 E CB -0.021 29.668 29.700 -0.018 0.000 0.746 6 E HN 0.674 nan 8.360 nan 0.000 0.466 7 D N 0.600 120.989 120.400 -0.019 0.000 2.219 7 D HA -0.143 4.497 4.640 0.000 0.000 0.205 7 D C 1.281 177.569 176.300 -0.021 0.000 0.970 7 D CA 1.380 55.370 54.000 -0.016 0.000 0.851 7 D CB -0.136 40.657 40.800 -0.012 0.000 0.943 7 D HN 0.397 nan 8.370 nan 0.000 0.488 8 D N -1.246 119.138 120.400 -0.028 0.000 2.367 8 D HA -0.029 4.611 4.640 0.000 0.000 0.207 8 D C 1.749 178.019 176.300 -0.049 0.000 1.034 8 D CA 0.048 54.027 54.000 -0.034 0.000 0.861 8 D CB -0.016 40.764 40.800 -0.033 0.000 0.943 8 D HN -0.009 nan 8.370 nan 0.000 0.515 9 V N 0.473 120.354 119.914 -0.054 0.000 2.488 9 V HA -0.094 4.026 4.120 0.000 0.000 0.246 9 V C 2.207 178.260 176.094 -0.068 0.000 1.046 9 V CA 0.731 62.985 62.300 -0.077 0.000 1.053 9 V CB -0.241 31.534 31.823 -0.081 0.000 0.679 9 V HN 0.289 nan 8.190 nan 0.000 0.458 10 L N 0.325 121.525 121.223 -0.039 0.000 2.191 10 L HA -0.120 4.220 4.340 0.000 0.000 0.212 10 L C 2.430 179.292 176.870 -0.013 0.000 1.103 10 L CA 1.982 56.813 54.840 -0.015 0.000 0.769 10 L CB -0.945 41.111 42.059 -0.006 0.000 0.908 10 L HN 0.438 nan 8.230 nan 0.000 0.438 11 E N -0.187 119.998 120.200 -0.025 0.000 2.016 11 E HA -0.197 4.153 4.350 0.000 0.000 0.190 11 E C 2.161 178.745 176.600 -0.027 0.000 0.985 11 E CA 1.417 57.805 56.400 -0.020 0.000 0.802 11 E CB -0.129 29.558 29.700 -0.023 0.000 0.762 11 E HN 0.475 nan 8.360 nan 0.000 0.448 12 Q N -0.147 119.620 119.800 -0.055 0.000 2.096 12 Q HA -0.121 4.220 4.340 0.000 0.000 0.204 12 Q C 2.406 178.352 176.000 -0.090 0.000 0.982 12 Q CA 1.659 57.416 55.803 -0.077 0.000 0.850 12 Q CB -0.169 28.501 28.738 -0.112 0.000 0.901 12 Q HN 0.312 nan 8.270 nan 0.000 0.422 13 L N 0.509 121.665 121.223 -0.112 0.000 2.027 13 L HA -0.205 4.135 4.340 0.000 0.000 0.206 13 L C 2.355 179.283 176.870 0.097 0.000 1.074 13 L CA 1.051 55.825 54.840 -0.111 0.000 0.745 13 L CB -0.704 41.274 42.059 -0.136 0.000 0.898 13 L HN 0.315 nan 8.230 nan 0.000 0.433 14 D N 0.742 121.185 120.400 0.073 0.000 2.192 14 D HA -0.296 4.344 4.640 0.000 0.000 0.189 14 D C 2.005 178.353 176.300 0.080 0.000 1.007 14 D CA 2.182 56.225 54.000 0.072 0.000 0.859 14 D CB 0.229 41.049 40.800 0.034 0.000 0.936 14 D HN 0.334 nan 8.370 nan 0.000 0.447 15 A N 0.482 123.337 122.820 0.058 0.000 2.014 15 A HA -0.093 4.228 4.320 0.000 0.000 0.218 15 A C 1.021 178.662 177.584 0.094 0.000 1.163 15 A CA 0.505 52.577 52.037 0.058 0.000 0.652 15 A CB -0.185 18.833 19.000 0.029 0.000 0.808 15 A HN 0.218 nan 8.150 nan 0.000 0.449 16 Q N 1.635 121.511 119.800 0.128 0.000 2.244 16 Q HA 0.046 4.387 4.340 0.000 0.000 0.276 16 Q C -0.015 176.159 176.000 0.290 0.000 1.122 16 Q CA 0.478 56.399 55.803 0.196 0.000 0.920 16 Q CB 0.348 29.227 28.738 0.235 0.000 1.186 16 Q HN 0.714 nan 8.270 nan 0.000 0.393 17 D N 0.994 121.533 120.400 0.231 0.000 2.349 17 D HA -0.078 4.563 4.640 0.000 0.000 0.215 17 D C -0.073 176.428 176.300 0.335 0.000 1.016 17 D CA 0.107 54.255 54.000 0.247 0.000 0.870 17 D CB 0.119 41.011 40.800 0.154 0.000 0.917 17 D HN 0.533 nan 8.370 nan 0.000 0.524 18 N N -1.384 117.487 118.700 0.285 0.000 2.416 18 N HA 0.151 4.891 4.740 0.000 0.000 0.276 18 N C 0.398 175.749 175.510 -0.265 0.000 1.261 18 N CA -0.939 52.126 53.050 0.025 0.000 0.790 18 N CB 1.531 40.037 38.487 0.032 0.000 1.554 18 N HN -0.194 nan 8.380 nan 0.000 0.481 19 L N 0.333 121.005 121.223 -0.919 0.000 1.990 19 L HA -0.144 4.196 4.340 0.000 0.000 0.213 19 L C 1.659 178.457 176.870 -0.120 0.000 1.072 19 L CA 1.928 56.293 54.840 -0.791 0.000 0.755 19 L CB -0.449 41.199 42.059 -0.684 0.000 0.889 19 L HN 0.785 nan 8.230 nan 0.000 0.432 20 F N 0.355 120.214 119.950 -0.152 0.000 2.043 20 F HA -0.344 4.183 4.527 0.000 0.000 0.297 20 F C 2.710 178.553 175.800 0.072 0.000 1.121 20 F CA 2.273 60.274 58.000 0.002 0.000 1.199 20 F CB -0.302 38.701 39.000 0.005 0.000 0.968 20 F HN 0.047 nan 8.300 nan 0.000 0.478 21 S N 0.276 116.006 115.700 0.049 0.000 2.365 21 S HA -0.197 4.273 4.470 0.000 0.000 0.225 21 S C 0.892 175.457 174.600 -0.059 0.000 1.039 21 S CA 0.983 59.150 58.200 -0.055 0.000 1.033 21 S CB -0.794 62.460 63.200 0.090 0.000 0.887 21 S HN 0.371 nan 8.310 nan 0.000 0.447 26 A N 1.212 123.769 122.820 -0.438 0.000 1.930 26 A HA -0.013 4.307 4.320 0.000 0.000 0.215 26 A C 1.880 179.307 177.584 -0.261 0.000 1.176 26 A CA 1.728 53.566 52.037 -0.331 0.000 0.632 26 A CB -0.850 18.077 19.000 -0.122 0.000 0.819 26 A HN 0.648 nan 8.150 nan 0.000 0.445 27 H N -0.068 118.743 119.070 -0.432 0.000 2.387 27 H HA -0.107 4.449 4.556 0.000 0.000 0.299 27 H C 2.339 177.457 175.328 -0.350 0.000 1.090 27 H CA 1.854 57.638 56.048 -0.441 0.000 1.332 27 H CB -0.053 29.156 29.762 -0.922 0.000 1.386 27 H HN 0.485 nan 8.280 nan 0.000 0.516 28 S N 0.023 115.515 115.700 -0.347 0.000 2.345 28 S HA -0.087 4.383 4.470 0.000 0.000 0.220 28 S C 2.435 176.876 174.600 -0.266 0.000 1.031 28 S CA 1.210 59.245 58.200 -0.276 0.000 0.996 28 S CB -0.329 62.738 63.200 -0.223 0.000 0.882 28 S HN 0.428 nan 8.310 nan 0.000 0.445 29 I N 1.474 121.889 120.570 -0.258 0.000 2.127 29 I HA -0.204 3.966 4.170 0.000 0.000 0.241 29 I C 2.340 178.321 176.117 -0.227 0.000 1.075 29 I CA 1.260 62.428 61.300 -0.220 0.000 1.334 29 I CB -0.468 37.400 38.000 -0.220 0.000 1.040 29 I HN 0.310 nan 8.210 nan 0.000 0.405 30 L N 0.096 121.155 121.223 -0.274 0.000 2.043 30 L HA -0.270 4.070 4.340 0.000 0.000 0.212 30 L C 2.595 179.314 176.870 -0.251 0.000 1.075 30 L CA 1.366 56.047 54.840 -0.267 0.000 0.752 30 L CB -0.570 41.319 42.059 -0.283 0.000 0.891 30 L HN 0.346 nan 8.230 nan 0.000 0.432 31 L N -0.472 120.553 121.223 -0.331 0.000 2.017 31 L HA -0.281 4.059 4.340 0.000 0.000 0.208 31 L C 2.758 179.537 176.870 -0.152 0.000 1.073 31 L CA 1.510 56.188 54.840 -0.269 0.000 0.745 31 L CB -0.182 41.668 42.059 -0.349 0.000 0.894 31 L HN 0.358 nan 8.230 nan 0.000 0.432 32 Q N 0.081 119.793 119.800 -0.146 0.000 2.030 32 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 32 Q C 1.955 177.913 176.000 -0.069 0.000 0.986 32 Q CA 2.296 58.045 55.803 -0.090 0.000 0.843 32 Q CB -0.944 27.739 28.738 -0.092 0.000 0.904 32 Q HN 0.502 nan 8.270 nan 0.000 0.420 33 G N 0.575 109.319 108.800 -0.095 0.000 2.469 33 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 33 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 33 G C 1.546 176.422 174.900 -0.040 0.000 1.150 33 G CA 1.084 46.140 45.100 -0.074 0.000 0.763 33 G HN 0.436 nan 8.290 nan 0.000 0.561 34 I N 1.116 121.646 120.570 -0.067 0.000 2.226 34 I HA -0.159 4.012 4.170 0.000 0.000 0.245 34 I C 2.973 179.136 176.117 0.078 0.000 1.100 34 I CA 1.425 62.710 61.300 -0.025 0.000 1.374 34 I CB -0.078 37.884 38.000 -0.064 0.000 1.057 34 I HN 0.258 nan 8.210 nan 0.000 0.413 35 R N 0.578 121.100 120.500 0.036 0.000 2.307 35 R HA -0.063 4.277 4.340 0.000 0.000 0.199 35 R C 1.534 177.868 176.300 0.057 0.000 1.000 35 R CA 0.554 56.688 56.100 0.057 0.000 1.023 35 R CB -0.413 29.908 30.300 0.035 0.000 0.908 35 R HN 0.474 nan 8.270 nan 0.000 0.473 36 Q N 0.083 119.916 119.800 0.054 0.000 2.432 36 Q HA -0.009 4.331 4.340 0.000 0.000 0.205 36 Q C 1.103 177.148 176.000 0.075 0.000 0.945 36 Q CA 0.758 56.587 55.803 0.045 0.000 0.924 36 Q CB 0.073 28.828 28.738 0.027 0.000 1.016 36 Q HN 0.387 nan 8.270 nan 0.000 0.503 37 F N 0.203 120.123 119.950 -0.050 0.000 2.317 37 F HA -0.073 4.455 4.527 0.000 0.000 0.290 37 F C 1.565 177.316 175.800 -0.082 0.000 1.075 37 F CA 0.163 58.124 58.000 -0.065 0.000 1.380 37 F CB 0.125 39.081 39.000 -0.074 0.000 1.093 37 F HN -0.069 nan 8.300 nan 0.000 0.524 38 L N 1.538 122.775 121.223 0.024 0.000 2.054 38 L HA -0.234 4.106 4.340 0.000 0.000 0.220 38 L C -0.727 175.985 176.870 -0.264 0.000 1.081 38 L CA 2.425 57.208 54.840 -0.096 0.000 0.780 38 L CB -2.334 39.775 42.059 0.083 0.000 0.893 38 L HN 0.102 nan 8.230 nan 0.000 0.438 39 P HA -0.123 nan 4.420 nan 0.000 0.221 39 P C 1.689 178.866 177.300 -0.206 0.000 1.145 39 P CA 1.563 64.636 63.100 -0.045 0.000 0.795 39 P CB -0.214 31.479 31.700 -0.012 0.000 0.775 40 S N -1.359 114.097 115.700 -0.406 0.000 2.547 40 S HA -0.029 4.441 4.470 0.000 0.000 0.235 40 S C 1.640 175.934 174.600 -0.510 0.000 0.980 40 S CA 0.581 58.507 58.200 -0.457 0.000 0.941 40 S CB -1.378 61.459 63.200 -0.605 0.000 0.763 40 S HN 0.122 nan 8.310 nan 0.000 0.532 41 L N -0.720 120.090 121.223 -0.689 0.000 2.418 41 L HA 0.320 4.660 4.340 0.000 0.000 0.218 41 L C -0.049 176.469 176.870 -0.587 0.000 1.125 41 L CA 0.306 54.684 54.840 -0.771 0.000 0.835 41 L CB -0.162 41.161 42.059 -1.226 0.000 0.953 41 L HN 0.277 nan 8.230 nan 0.000 0.454 42 F N -2.094 117.806 119.950 -0.085 0.000 2.631 42 F HA 0.401 4.929 4.527 0.000 0.000 0.328 42 F C 0.306 176.077 175.800 -0.049 0.000 1.067 42 F CA -1.515 56.454 58.000 -0.052 0.000 0.969 42 F CB 0.720 39.696 39.000 -0.041 0.000 1.332 42 F HN -0.517 nan 8.300 nan 0.000 0.490 43 V N 1.622 121.648 119.914 0.186 0.000 2.720 43 V HA -0.003 4.117 4.120 0.000 0.000 0.307 43 V C 0.177 176.315 176.094 0.074 0.000 1.071 43 V CA 0.834 63.186 62.300 0.088 0.000 1.199 43 V CB 0.311 32.171 31.823 0.062 0.000 0.900 43 V HN 0.911 nan 8.190 nan 0.000 0.494 44 D N 0.991 121.412 120.400 0.035 0.000 2.516 44 D HA -0.000 4.640 4.640 0.000 0.000 0.241 44 D C 0.824 177.127 176.300 0.005 0.000 1.246 44 D CA 0.084 54.096 54.000 0.019 0.000 0.808 44 D CB -0.195 40.609 40.800 0.007 0.000 1.147 44 D HN 0.517 nan 8.370 nan 0.000 0.527 45 N N -0.056 118.648 118.700 0.006 0.000 2.368 45 N HA -0.058 4.682 4.740 0.000 0.000 0.178 45 N C -0.199 175.313 175.510 0.004 0.000 1.076 45 N CA 0.074 53.125 53.050 0.002 0.000 0.889 45 N CB 0.060 38.548 38.487 0.002 0.000 1.040 45 N HN 0.093 nan 8.380 nan 0.000 0.463 46 D N 1.419 121.825 120.400 0.009 0.000 2.336 46 D HA 0.050 4.691 4.640 0.000 0.000 0.249 46 D C 0.223 176.528 176.300 0.007 0.000 1.213 46 D CA -0.018 53.989 54.000 0.012 0.000 0.870 46 D CB 1.437 42.248 40.800 0.019 0.000 1.076 46 D HN 0.165 nan 8.370 nan 0.000 0.483 47 E N 2.577 122.779 120.200 0.004 0.000 2.150 47 E HA -0.174 4.176 4.350 0.000 0.000 0.193 47 E C 1.393 177.983 176.600 -0.017 0.000 0.985 47 E CA 0.818 57.210 56.400 -0.013 0.000 0.814 47 E CB 0.332 30.023 29.700 -0.014 0.000 0.752 47 E HN 0.575 nan 8.360 nan 0.000 0.466 48 E N 0.247 120.471 120.200 0.041 0.000 2.072 48 E HA -0.159 4.191 4.350 0.000 0.000 0.191 48 E C 1.887 178.561 176.600 0.122 0.000 0.985 48 E CA 0.957 57.441 56.400 0.139 0.000 0.801 48 E CB 0.016 29.825 29.700 0.182 0.000 0.750 48 E HN 0.263 nan 8.360 nan 0.000 0.452 49 I N 0.101 120.708 120.570 0.061 0.000 2.361 49 I HA -0.254 3.917 4.170 0.000 0.000 0.251 49 I C 2.028 178.135 176.117 -0.017 0.000 1.133 49 I CA 0.596 61.914 61.300 0.030 0.000 1.413 49 I CB -0.047 37.964 38.000 0.017 0.000 1.073 49 I HN 0.097 nan 8.210 nan 0.000 0.424 50 V N 0.575 120.466 119.914 -0.039 0.000 2.273 50 V HA -0.242 3.878 4.120 0.000 0.000 0.242 50 V C 2.454 178.469 176.094 -0.131 0.000 1.035 50 V CA 2.016 64.275 62.300 -0.068 0.000 1.013 50 V CB -0.551 31.241 31.823 -0.051 0.000 0.652 50 V HN 0.400 nan 8.190 nan 0.000 0.452 51 E N -0.273 119.794 120.200 -0.222 0.000 2.058 51 E HA -0.241 4.110 4.350 0.000 0.000 0.194 51 E C 1.979 178.282 176.600 -0.495 0.000 0.997 51 E CA 2.187 58.328 56.400 -0.432 0.000 0.801 51 E CB -0.333 28.964 29.700 -0.672 0.000 0.746 51 E HN 0.740 nan 8.360 nan 0.000 0.450 52 Y N -1.194 119.081 120.300 -0.042 0.000 2.389 52 Y HA 0.311 4.861 4.550 0.000 0.000 0.292 52 Y C 2.083 177.941 175.900 -0.070 0.000 1.117 52 Y CA 0.355 58.426 58.100 -0.047 0.000 1.195 52 Y CB 0.120 38.557 38.460 -0.038 0.000 1.076 52 Y HN 0.183 nan 8.280 nan 0.000 0.548 53 A N -0.283 122.552 122.820 0.026 0.000 1.909 53 A HA 0.170 4.491 4.320 0.000 0.000 0.209 53 A C 1.131 178.612 177.584 -0.172 0.000 1.247 53 A CA 0.208 52.200 52.037 -0.075 0.000 0.660 53 A CB -0.871 18.066 19.000 -0.105 0.000 0.910 53 A HN 0.006 nan 8.150 nan 0.000 0.465 57 L N 0.199 121.379 121.223 -0.072 0.000 2.131 57 L HA 0.047 4.387 4.340 0.000 0.000 0.210 57 L C 1.692 178.556 176.870 -0.010 0.000 1.092 57 L CA 1.762 56.554 54.840 -0.081 0.000 0.759 57 L CB -0.527 41.391 42.059 -0.234 0.000 0.903 57 L HN 0.109 nan 8.230 nan 0.000 0.435 58 L N -1.775 119.450 121.223 0.003 0.000 2.590 58 L HA 0.287 4.627 4.340 0.000 0.000 0.227 58 L C 1.187 178.075 176.870 0.031 0.000 1.099 58 L CA -0.042 54.826 54.840 0.047 0.000 0.872 58 L CB -0.434 41.666 42.059 0.069 0.000 1.088 58 L HN 0.104 nan 8.230 nan 0.000 0.479 59 A N 1.112 123.940 122.820 0.013 0.000 2.448 59 A HA 0.148 4.469 4.320 0.000 0.000 0.239 59 A C 0.380 177.976 177.584 0.020 0.000 1.080 59 A CA -0.207 51.837 52.037 0.011 0.000 0.779 59 A CB 0.045 19.047 19.000 0.003 0.000 1.026 59 A HN 0.450 nan 8.150 nan 0.000 0.499 60 Q N 0.724 120.534 119.800 0.018 0.000 2.392 60 Q HA 0.401 4.741 4.340 0.000 0.000 0.262 60 Q C 0.427 176.443 176.000 0.027 0.000 1.003 60 Q CA 0.231 56.048 55.803 0.023 0.000 0.888 60 Q CB 0.130 28.880 28.738 0.019 0.000 1.260 60 Q HN 1.562 nan 8.270 nan 0.000 0.435 61 S N -0.555 115.166 115.700 0.034 0.000 3.365 61 S HA -0.266 4.204 4.470 0.000 0.000 0.377 61 S C 0.624 175.244 174.600 0.034 0.000 1.043 61 S CA 0.434 58.656 58.200 0.038 0.000 1.101 61 S CB -2.487 60.734 63.200 0.036 0.000 0.900 61 S HN 1.032 nan 8.310 nan 0.000 0.480 62 G N 1.741 110.560 108.800 0.033 0.000 2.553 62 G HA2 0.513 4.473 3.960 0.000 0.000 0.278 62 G HA3 0.513 4.473 3.960 0.000 0.000 0.278 62 G C -0.956 173.968 174.900 0.041 0.000 1.349 62 G CA -0.899 44.219 45.100 0.030 0.000 1.037 62 G HN 0.378 nan 8.290 nan 0.000 0.508 63 P HA 0.030 nan 4.420 nan 0.000 0.221 63 P C 1.304 178.645 177.300 0.069 0.000 1.150 63 P CA 0.832 63.963 63.100 0.051 0.000 0.800 63 P CB 0.137 31.862 31.700 0.043 0.000 0.787 64 L N -1.070 120.199 121.223 0.077 0.000 2.741 64 L HA 0.197 4.537 4.340 0.000 0.000 0.237 64 L C 1.097 178.019 176.870 0.086 0.000 1.178 64 L CA 0.137 55.036 54.840 0.097 0.000 0.973 64 L CB -0.315 41.823 42.059 0.131 0.000 1.255 64 L HN -0.146 nan 8.230 nan 0.000 0.498 65 D N 0.854 121.298 120.400 0.073 0.000 2.352 65 D HA -0.028 4.612 4.640 0.000 0.000 0.236 65 D C -0.097 176.251 176.300 0.081 0.000 1.148 65 D CA 0.302 54.341 54.000 0.066 0.000 0.844 65 D CB 0.199 41.033 40.800 0.056 0.000 0.933 65 D HN 0.150 nan 8.370 nan 0.000 0.507 66 D N 0.366 120.823 120.400 0.094 0.000 2.629 66 D HA 0.056 4.696 4.640 0.000 0.000 0.250 66 D C 1.171 177.541 176.300 0.116 0.000 1.126 66 D CA -0.602 53.471 54.000 0.122 0.000 0.852 66 D CB 1.413 42.289 40.800 0.127 0.000 1.335 66 D HN 0.035 nan 8.370 nan 0.000 0.518 67 I N 3.211 123.856 120.570 0.126 0.000 2.361 67 I HA -0.223 3.947 4.170 0.000 0.000 0.251 67 I C 1.191 177.370 176.117 0.103 0.000 1.133 67 I CA 1.189 62.537 61.300 0.080 0.000 1.413 67 I CB 0.347 38.374 38.000 0.044 0.000 1.073 67 I HN 0.385 nan 8.210 nan 0.000 0.424 68 D N -0.120 120.373 120.400 0.155 0.000 2.123 68 D HA -0.157 4.483 4.640 0.000 0.000 0.200 68 D C 2.171 178.552 176.300 0.135 0.000 0.976 68 D CA 1.625 55.712 54.000 0.144 0.000 0.831 68 D CB -0.252 40.652 40.800 0.173 0.000 0.974 68 D HN 0.404 nan 8.370 nan 0.000 0.469 69 V N 0.787 120.779 119.914 0.129 0.000 2.548 69 V HA -0.047 4.073 4.120 0.000 0.000 0.249 69 V C 2.145 178.314 176.094 0.126 0.000 1.055 69 V CA 1.883 64.256 62.300 0.122 0.000 1.065 69 V CB -0.237 31.650 31.823 0.106 0.000 0.681 69 V HN 0.103 nan 8.190 nan 0.000 0.462 70 A N 0.229 123.118 122.820 0.116 0.000 1.873 70 A HA -0.009 4.311 4.320 0.000 0.000 0.215 70 A C 2.267 179.922 177.584 0.118 0.000 1.186 70 A CA 1.793 53.898 52.037 0.114 0.000 0.616 70 A CB -0.713 18.343 19.000 0.092 0.000 0.823 70 A HN 0.493 nan 8.150 nan 0.000 0.442 71 L N -0.331 120.956 121.223 0.105 0.000 2.083 71 L HA -0.136 4.204 4.340 0.000 0.000 0.209 71 L C 2.600 179.629 176.870 0.266 0.000 1.083 71 L CA 1.699 56.612 54.840 0.123 0.000 0.752 71 L CB -0.819 41.261 42.059 0.034 0.000 0.899 71 L HN 0.454 nan 8.230 nan 0.000 0.433 72 R N -0.962 119.689 120.500 0.251 0.000 2.075 72 R HA -0.138 4.202 4.340 0.000 0.000 0.232 72 R C 2.177 178.587 176.300 0.182 0.000 1.126 72 R CA 0.721 56.980 56.100 0.265 0.000 0.963 72 R CB -0.189 30.235 30.300 0.206 0.000 0.858 72 R HN 0.322 nan 8.270 nan 0.000 0.435 73 L N 1.076 122.389 121.223 0.150 0.000 1.989 73 L HA -0.205 4.135 4.340 0.000 0.000 0.211 73 L C 2.261 179.197 176.870 0.110 0.000 1.071 73 L CA 1.782 56.694 54.840 0.121 0.000 0.749 73 L CB -0.363 41.777 42.059 0.135 0.000 0.890 73 L HN 0.225 nan 8.230 nan 0.000 0.431 74 I N -1.407 119.244 120.570 0.135 0.000 2.264 74 I HA -0.372 3.798 4.170 0.000 0.000 0.248 74 I C 2.423 178.626 176.117 0.143 0.000 1.111 74 I CA 1.393 62.779 61.300 0.143 0.000 1.382 74 I CB -0.461 37.621 38.000 0.138 0.000 1.060 74 I HN 0.298 nan 8.210 nan 0.000 0.418 75 Y N 1.410 121.688 120.300 -0.036 0.000 2.314 75 Y HA 0.037 4.588 4.550 0.000 0.000 0.294 75 Y C 2.504 178.320 175.900 -0.140 0.000 1.119 75 Y CA 0.634 58.639 58.100 -0.157 0.000 1.179 75 Y CB -0.474 37.747 38.460 -0.399 0.000 1.025 75 Y HN 0.068 nan 8.280 nan 0.000 0.541 76 A N 0.027 122.810 122.820 -0.061 0.000 1.972 76 A HA -0.127 4.193 4.320 0.000 0.000 0.219 76 A C 2.022 179.551 177.584 -0.091 0.000 1.169 76 A CA 1.528 53.492 52.037 -0.122 0.000 0.635 76 A CB -1.117 17.862 19.000 -0.035 0.000 0.810 76 A HN 0.460 nan 8.150 nan 0.000 0.446 77 L N -0.481 120.722 121.223 -0.033 0.000 2.650 77 L HA 0.217 4.557 4.340 0.000 0.000 0.235 77 L C 1.348 178.198 176.870 -0.034 0.000 1.149 77 L CA 0.240 55.066 54.840 -0.022 0.000 0.887 77 L CB -1.055 41.002 42.059 -0.003 0.000 1.021 77 L HN 0.635 nan 8.230 nan 0.000 0.441 82 K N 1.301 121.710 120.400 0.015 0.000 2.107 82 K HA -0.165 4.155 4.320 0.000 0.000 0.211 82 K C 1.902 178.484 176.600 -0.031 0.000 1.049 82 K CA 2.076 58.384 56.287 0.036 0.000 0.927 82 K CB -0.058 32.547 32.500 0.176 0.000 0.714 82 K HN 0.670 nan 8.250 nan 0.000 0.452 83 W N 0.310 121.619 121.300 0.015 0.000 2.436 83 W HA -0.106 4.554 4.660 0.000 0.000 0.284 83 W C 1.397 177.894 176.519 -0.037 0.000 1.225 83 W CA 0.018 57.358 57.345 -0.008 0.000 1.271 83 W CB -0.660 28.794 29.460 -0.009 0.000 1.114 83 W HN 0.107 nan 8.180 nan 0.000 0.559 84 L N 0.716 121.225 121.223 -1.190 0.000 2.179 84 L HA -0.057 4.283 4.340 0.000 0.000 0.208 84 L C 2.603 179.161 176.870 -0.519 0.000 1.096 84 L CA 1.646 55.828 54.840 -1.097 0.000 0.779 84 L CB -1.404 39.853 42.059 -1.337 0.000 0.922 84 L HN 0.065 nan 8.230 nan 0.000 0.443 85 Y N -0.136 119.808 120.300 -0.593 0.000 2.220 85 Y HA -0.072 4.479 4.550 0.000 0.000 0.291 85 Y C 2.384 178.032 175.900 -0.421 0.000 1.129 85 Y CA 1.649 59.400 58.100 -0.583 0.000 1.161 85 Y CB -0.323 37.517 38.460 -1.033 0.000 0.997 85 Y HN 0.191 nan 8.280 nan 0.000 0.522 86 A N 0.431 123.072 122.820 -0.297 0.000 1.883 86 A HA -0.229 4.091 4.320 0.000 0.000 0.217 86 A C 1.841 179.259 177.584 -0.276 0.000 1.186 86 A CA 2.231 54.078 52.037 -0.318 0.000 0.624 86 A CB -0.969 18.014 19.000 -0.028 0.000 0.822 86 A HN 0.551 nan 8.150 nan 0.000 0.444 87 D N -0.022 120.334 120.400 -0.075 0.000 2.097 87 D HA -0.114 4.526 4.640 0.000 0.000 0.195 87 D C 1.858 178.226 176.300 0.113 0.000 0.989 87 D CA 1.370 55.426 54.000 0.093 0.000 0.827 87 D CB -0.342 40.539 40.800 0.135 0.000 0.966 87 D HN 0.543 nan 8.370 nan 0.000 0.456 88 I N 0.797 121.303 120.570 -0.107 0.000 2.315 88 I HA -0.217 3.953 4.170 0.000 0.000 0.248 88 I C 2.495 178.581 176.117 -0.051 0.000 1.117 88 I CA 1.477 62.724 61.300 -0.088 0.000 1.404 88 I CB -0.720 37.153 38.000 -0.212 0.000 1.071 88 I HN 0.107 nan 8.210 nan 0.000 0.419 89 T N -1.736 112.635 114.554 -0.305 0.000 2.777 89 T HA -0.205 4.145 4.350 0.000 0.000 0.266 89 T C 1.943 176.633 174.700 -0.017 0.000 1.040 89 T CA 1.247 63.184 62.100 -0.272 0.000 1.141 89 T CB -0.614 67.901 68.868 -0.589 0.000 0.868 89 T HN 0.280 nan 8.240 nan 0.000 0.444 90 H N 0.371 119.495 119.070 0.089 0.000 2.352 90 H HA 0.040 4.596 4.556 0.000 0.000 0.299 90 H C 2.030 177.626 175.328 0.446 0.000 1.097 90 H CA 1.212 57.383 56.048 0.205 0.000 1.311 90 H CB -0.895 28.905 29.762 0.063 0.000 1.377 90 H HN 0.434 nan 8.280 nan 0.000 0.504 91 F N 0.582 120.809 119.950 0.462 0.000 2.202 91 F HA -0.217 4.310 4.527 0.000 0.000 0.301 91 F C 2.936 178.963 175.800 0.377 0.000 1.082 91 F CA 1.472 59.760 58.000 0.480 0.000 1.313 91 F CB -0.179 39.011 39.000 0.316 0.000 1.024 91 F HN 0.082 nan 8.300 nan 0.000 0.495 92 S N -0.677 115.301 115.700 0.464 0.000 2.371 92 S HA -0.167 4.303 4.470 0.000 0.000 0.224 92 S C 2.000 176.868 174.600 0.447 0.000 1.029 92 S CA 1.071 59.527 58.200 0.426 0.000 0.978 92 S CB -0.197 63.206 63.200 0.339 0.000 0.833 92 S HN 0.434 nan 8.310 nan 0.000 0.466 93 Q N -0.719 119.333 119.800 0.420 0.000 2.061 93 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 93 Q C 1.868 178.111 176.000 0.406 0.000 0.984 93 Q CA 1.917 57.958 55.803 0.397 0.000 0.846 93 Q CB -0.385 28.543 28.738 0.315 0.000 0.902 93 Q HN 0.775 nan 8.270 nan 0.000 0.421 94 Y N 0.018 120.422 120.300 0.175 0.000 2.242 94 Y HA -0.251 4.299 4.550 0.000 0.000 0.291 94 Y C 2.110 178.074 175.900 0.107 0.000 1.137 94 Y CA 0.513 58.618 58.100 0.009 0.000 1.181 94 Y CB -0.035 38.164 38.460 -0.435 0.000 0.989 94 Y HN 0.363 nan 8.280 nan 0.000 0.527 95 W N 0.728 122.023 121.300 -0.009 0.000 2.358 95 W HA -0.256 4.405 4.660 0.000 0.000 0.303 95 W C 1.881 178.329 176.519 -0.117 0.000 1.208 95 W CA 1.784 59.037 57.345 -0.154 0.000 1.274 95 W CB -0.564 28.797 29.460 -0.165 0.000 1.138 95 W HN 0.215 nan 8.180 nan 0.000 0.515 96 H N -0.691 118.221 119.070 -0.265 0.000 2.319 96 H HA -0.234 4.322 4.556 0.000 0.000 0.299 96 H C 1.973 177.152 175.328 -0.248 0.000 1.092 96 H CA 2.213 58.053 56.048 -0.347 0.000 1.302 96 H CB -1.212 28.501 29.762 -0.081 0.000 1.373 96 H HN 0.300 nan 8.280 nan 0.000 0.497 97 Y N 1.308 121.596 120.300 -0.019 0.000 2.165 97 Y HA -0.199 4.351 4.550 0.000 0.000 0.286 97 Y C 2.535 178.362 175.900 -0.123 0.000 1.155 97 Y CA 1.208 59.298 58.100 -0.017 0.000 1.164 97 Y CB -0.496 38.043 38.460 0.131 0.000 0.978 97 Y HN 0.019 nan 8.280 nan 0.000 0.513 98 L N 0.019 121.189 121.223 -0.087 0.000 2.072 98 L HA -0.207 4.133 4.340 0.000 0.000 0.205 98 L C 2.357 179.091 176.870 -0.226 0.000 1.079 98 L CA 1.696 56.461 54.840 -0.126 0.000 0.752 98 L CB -0.533 41.496 42.059 -0.049 0.000 0.906 98 L HN 0.342 nan 8.230 nan 0.000 0.436 99 N N -0.406 117.979 118.700 -0.526 0.000 2.424 99 N HA -0.097 4.643 4.740 0.000 0.000 0.178 99 N C 1.315 176.613 175.510 -0.353 0.000 1.060 99 N CA 0.497 53.224 53.050 -0.538 0.000 0.901 99 N CB 0.469 38.170 38.487 -1.310 0.000 0.979 99 N HN 0.418 nan 8.380 nan 0.000 0.451 100 E N -0.881 119.124 120.200 -0.325 0.000 2.413 100 E HA 0.078 4.428 4.350 0.000 0.000 0.203 100 E C 1.320 177.771 176.600 -0.249 0.000 0.957 100 E CA 0.201 56.465 56.400 -0.228 0.000 0.950 100 E CB 0.546 30.153 29.700 -0.155 0.000 0.957 100 E HN 0.217 nan 8.360 nan 0.000 0.497 101 Q N -0.244 119.332 119.800 -0.374 0.000 2.548 101 Q HA 0.148 4.488 4.340 0.000 0.000 0.230 101 Q C -0.029 175.723 176.000 -0.414 0.000 0.899 101 Q CA 0.680 56.217 55.803 -0.443 0.000 0.936 101 Q CB 1.151 29.424 28.738 -0.774 0.000 1.114 101 Q HN -0.020 nan 8.270 nan 0.000 0.606 102 D N 0.207 120.324 120.400 -0.473 0.000 2.333 102 D HA 0.093 4.733 4.640 0.000 0.000 0.225 102 D C -0.594 175.582 176.300 -0.207 0.000 1.345 102 D CA 0.186 54.007 54.000 -0.299 0.000 0.971 102 D CB 1.100 41.753 40.800 -0.246 0.000 1.451 102 D HN -0.092 nan 8.370 nan 0.000 0.561 103 E N 0.224 120.275 120.200 -0.248 0.000 2.427 103 E HA -0.041 4.310 4.350 0.000 0.000 0.196 103 E C 1.834 178.335 176.600 -0.165 0.000 1.028 103 E CA 0.759 56.983 56.400 -0.294 0.000 0.864 103 E CB -0.132 29.124 29.700 -0.741 0.000 0.813 103 E HN 0.492 nan 8.360 nan 0.000 0.514 104 T N -2.209 112.279 114.554 -0.110 0.000 3.023 104 T HA 0.071 4.421 4.350 0.000 0.000 0.266 104 T C -1.485 173.209 174.700 -0.010 0.000 1.093 104 T CA -0.500 61.562 62.100 -0.064 0.000 1.129 104 T CB -1.256 67.580 68.868 -0.054 0.000 0.899 104 T HN -0.015 nan 8.240 nan 0.000 0.491 105 P HA 0.377 nan 4.420 nan 0.000 0.266 105 P C 0.559 177.859 177.300 -0.000 0.000 1.195 105 P CA 0.025 63.166 63.100 0.069 0.000 0.768 105 P CB 0.500 32.300 31.700 0.167 0.000 0.838 106 G N 0.565 109.370 108.800 0.009 0.000 2.568 106 G HA2 0.282 4.242 3.960 0.000 0.000 0.293 106 G HA3 0.282 4.242 3.960 0.000 0.000 0.293 106 G C 0.263 175.137 174.900 -0.043 0.000 1.347 106 G CA -0.693 44.368 45.100 -0.066 0.000 1.039 106 G HN 0.383 nan 8.290 nan 0.000 0.523 107 F N 0.041 120.030 119.950 0.065 0.000 2.293 107 F HA 0.042 4.569 4.527 0.000 0.000 0.300 107 F C 2.695 178.550 175.800 0.091 0.000 1.086 107 F CA 1.112 59.127 58.000 0.025 0.000 1.375 107 F CB 0.349 39.310 39.000 -0.064 0.000 1.045 107 F HN 0.371 nan 8.300 nan 0.000 0.516 108 A N -1.320 121.691 122.820 0.318 0.000 2.387 108 A HA 0.118 4.439 4.320 0.000 0.000 0.234 108 A C 0.052 177.807 177.584 0.285 0.000 1.253 108 A CA -0.170 52.104 52.037 0.395 0.000 0.894 108 A CB -0.388 18.834 19.000 0.371 0.000 0.963 108 A HN -0.005 nan 8.150 nan 0.000 0.508 109 D N 0.103 120.638 120.400 0.225 0.000 2.329 109 D HA 0.189 4.829 4.640 0.000 0.000 0.246 109 D C 0.309 176.724 176.300 0.192 0.000 1.111 109 D CA -0.495 53.602 54.000 0.162 0.000 0.941 109 D CB 0.649 41.529 40.800 0.134 0.000 1.169 109 D HN 0.029 nan 8.370 nan 0.000 0.441 110 D N 0.442 120.924 120.400 0.136 0.000 2.144 110 D HA -0.133 4.507 4.640 0.000 0.000 0.199 110 D C 1.854 178.271 176.300 0.196 0.000 0.984 110 D CA 0.424 54.524 54.000 0.167 0.000 0.834 110 D CB 0.175 41.038 40.800 0.104 0.000 0.955 110 D HN 0.332 nan 8.370 nan 0.000 0.465 111 I N 1.281 121.927 120.570 0.128 0.000 2.226 111 I HA -0.239 3.931 4.170 0.000 0.000 0.245 111 I C 2.281 178.416 176.117 0.031 0.000 1.100 111 I CA 1.588 62.917 61.300 0.049 0.000 1.374 111 I CB -0.365 37.657 38.000 0.036 0.000 1.057 111 I HN 0.015 nan 8.210 nan 0.000 0.413 112 T N -1.392 113.258 114.554 0.159 0.000 3.085 112 T HA -0.191 4.160 4.350 0.000 0.000 0.263 112 T C 1.817 176.685 174.700 0.281 0.000 1.127 112 T CA 0.347 62.560 62.100 0.189 0.000 1.103 112 T CB -0.579 68.475 68.868 0.309 0.000 0.921 112 T HN 0.605 nan 8.240 nan 0.000 0.510 113 W N 1.755 123.129 121.300 0.123 0.000 2.407 113 W HA -0.076 4.585 4.660 0.001 0.000 0.305 113 W C 1.119 177.686 176.519 0.080 0.000 1.196 113 W CA 1.119 58.544 57.345 0.134 0.000 1.311 113 W CB -0.077 29.455 29.460 0.121 0.000 1.135 113 W HN 0.280 nan 8.180 nan 0.000 0.514 114 D N 0.170 120.591 120.400 0.035 0.000 2.218 114 D HA -0.194 4.446 4.640 0.000 0.000 0.204 114 D C 1.759 177.926 176.300 -0.223 0.000 0.976 114 D CA 1.467 55.401 54.000 -0.110 0.000 0.853 114 D CB -0.695 40.092 40.800 -0.023 0.000 0.939 114 D HN 0.210 nan 8.370 nan 0.000 0.481 115 F N 2.270 122.005 119.950 -0.359 0.000 2.074 115 F HA -0.109 4.419 4.527 0.000 0.000 0.293 115 F C 2.235 177.810 175.800 -0.375 0.000 1.116 115 F CA 0.921 58.647 58.000 -0.457 0.000 1.212 115 F CB -0.258 38.323 39.000 -0.698 0.000 0.998 115 F HN -0.167 nan 8.300 nan 0.000 0.471 116 I N -1.005 119.328 120.570 -0.396 0.000 2.493 116 I HA -0.133 4.037 4.170 0.000 0.000 0.254 116 I C 1.699 177.456 176.117 -0.600 0.000 1.160 116 I CA 1.544 62.531 61.300 -0.521 0.000 1.445 116 I CB -1.531 36.356 38.000 -0.188 0.000 1.086 116 I HN 0.135 nan 8.210 nan 0.000 0.433 117 S N 1.342 116.648 115.700 -0.655 0.000 2.603 117 S HA -0.045 4.425 4.470 0.000 0.000 0.229 117 S C 1.486 175.793 174.600 -0.489 0.000 0.972 117 S CA 0.686 58.504 58.200 -0.637 0.000 0.935 117 S CB -0.794 62.032 63.200 -0.624 0.000 0.769 117 S HN 0.647 nan 8.310 nan 0.000 0.536 118 N N 0.674 119.071 118.700 -0.505 0.000 2.159 118 N HA 0.074 4.814 4.740 0.000 0.000 0.217 118 N C -0.585 174.699 175.510 -0.377 0.000 1.223 118 N CA 0.103 52.903 53.050 -0.417 0.000 0.896 118 N CB 0.765 38.975 38.487 -0.461 0.000 1.064 118 N HN 0.060 nan 8.380 nan 0.000 0.518 119 V N 2.488 122.130 119.914 -0.453 0.000 2.427 119 V HA 0.095 4.215 4.120 0.000 0.000 0.268 119 V C 0.928 176.921 176.094 -0.168 0.000 1.046 119 V CA -0.145 61.996 62.300 -0.264 0.000 0.970 119 V CB 0.939 32.597 31.823 -0.275 0.000 1.001 119 V HN 0.231 nan 8.190 nan 0.000 0.476 120 N N 2.840 121.521 118.700 -0.033 0.000 2.104 120 N HA -0.188 4.553 4.740 0.000 0.000 0.190 120 N C 1.986 177.443 175.510 -0.087 0.000 1.024 120 N CA 1.585 54.611 53.050 -0.039 0.000 0.853 120 N CB -0.096 38.458 38.487 0.111 0.000 1.008 120 N HN 0.814 nan 8.380 nan 0.000 0.424 121 S N 0.110 115.816 115.700 0.010 0.000 2.423 121 S HA -0.022 4.448 4.470 0.000 0.000 0.231 121 S C 1.849 176.411 174.600 -0.063 0.000 1.014 121 S CA 0.624 58.810 58.200 -0.023 0.000 0.965 121 S CB -0.388 62.862 63.200 0.084 0.000 0.785 121 S HN 0.252 nan 8.310 nan 0.000 0.495 122 I N 1.368 121.885 120.570 -0.089 0.000 2.206 122 I HA -0.110 4.060 4.170 0.000 0.000 0.239 122 I C 2.902 178.860 176.117 -0.265 0.000 1.078 122 I CA 1.272 62.488 61.300 -0.139 0.000 1.367 122 I CB -0.949 36.954 38.000 -0.162 0.000 1.078 122 I HN 0.227 nan 8.210 nan 0.000 0.413 123 T N 0.976 115.283 114.554 -0.412 0.000 2.653 123 T HA -0.215 4.135 4.350 0.000 0.000 0.268 123 T C 1.856 176.393 174.700 -0.271 0.000 1.035 123 T CA 1.544 63.325 62.100 -0.531 0.000 1.154 123 T CB -0.217 68.375 68.868 -0.461 0.000 0.862 123 T HN 0.264 nan 8.240 nan 0.000 0.441 124 R N 1.244 121.625 120.500 -0.197 0.000 2.316 124 R HA 0.083 4.423 4.340 0.000 0.000 0.202 124 R C 0.913 177.155 176.300 -0.096 0.000 1.029 124 R CA 0.159 56.168 56.100 -0.151 0.000 1.018 124 R CB -0.175 29.996 30.300 -0.215 0.000 0.888 124 R HN 0.228 nan 8.270 nan 0.000 0.471 125 N N 1.541 120.199 118.700 -0.070 0.000 2.719 125 N HA 0.077 4.817 4.740 0.000 0.000 0.243 125 N C 0.768 176.302 175.510 0.040 0.000 1.104 125 N CA 0.116 53.154 53.050 -0.019 0.000 0.981 125 N CB 0.912 39.392 38.487 -0.011 0.000 1.290 125 N HN 0.059 nan 8.380 nan 0.000 0.513 126 A N 3.104 125.946 122.820 0.035 0.000 1.883 126 A HA -0.365 3.955 4.320 0.000 0.000 0.232 126 A C 2.128 179.770 177.584 0.096 0.000 1.671 126 A CA 3.273 55.349 52.037 0.066 0.000 0.748 126 A CB -1.532 17.489 19.000 0.035 0.000 0.850 126 A HN 0.724 nan 8.150 nan 0.000 0.488 127 T N -2.596 111.999 114.554 0.069 0.000 2.851 127 T HA 0.040 4.391 4.350 0.000 0.000 0.262 127 T C 1.900 176.654 174.700 0.090 0.000 1.043 127 T CA 1.096 63.236 62.100 0.067 0.000 1.140 127 T CB -0.528 68.366 68.868 0.043 0.000 0.872 127 T HN 0.310 nan 8.240 nan 0.000 0.446 128 L N -0.392 120.888 121.223 0.095 0.000 1.997 128 L HA -0.185 4.155 4.340 0.000 0.000 0.216 128 L C 2.504 179.496 176.870 0.204 0.000 1.074 128 L CA 2.305 57.215 54.840 0.117 0.000 0.763 128 L CB -0.561 41.552 42.059 0.091 0.000 0.890 128 L HN 0.384 nan 8.230 nan 0.000 0.434 129 Y N 0.450 120.783 120.300 0.054 0.000 2.200 129 Y HA -0.299 4.251 4.550 0.000 0.000 0.290 129 Y C 2.350 178.338 175.900 0.146 0.000 1.137 129 Y CA 1.445 59.598 58.100 0.088 0.000 1.163 129 Y CB 0.111 38.595 38.460 0.040 0.000 0.988 129 Y HN 0.336 nan 8.280 nan 0.000 0.518 130 D N 0.272 120.721 120.400 0.082 0.000 2.149 130 D HA -0.201 4.439 4.640 0.000 0.000 0.198 130 D C 2.149 178.473 176.300 0.040 0.000 0.990 130 D CA 1.283 55.286 54.000 0.006 0.000 0.839 130 D CB -0.473 40.347 40.800 0.033 0.000 0.948 130 D HN 0.471 nan 8.370 nan 0.000 0.460 131 A N 0.289 123.159 122.820 0.083 0.000 1.877 131 A HA -0.131 4.189 4.320 0.000 0.000 0.216 131 A C 2.093 179.763 177.584 0.144 0.000 1.186 131 A CA 0.959 53.053 52.037 0.095 0.000 0.620 131 A CB -0.741 18.313 19.000 0.091 0.000 0.822 131 A HN 0.140 nan 8.150 nan 0.000 0.443 132 L N -0.166 121.186 121.223 0.215 0.000 2.012 132 L HA -0.181 4.159 4.340 0.000 0.000 0.210 132 L C 2.449 179.519 176.870 0.333 0.000 1.073 132 L CA 2.182 57.251 54.840 0.382 0.000 0.748 132 L CB -0.578 41.810 42.059 0.550 0.000 0.891 132 L HN 0.339 nan 8.230 nan 0.000 0.431 133 K N -0.553 119.974 120.400 0.212 0.000 1.991 133 K HA -0.086 4.235 4.320 0.000 0.000 0.212 133 K C 1.254 177.902 176.600 0.079 0.000 1.049 133 K CA 1.004 57.379 56.287 0.147 0.000 0.932 133 K CB -0.483 32.037 32.500 0.033 0.000 0.717 133 K HN 0.354 nan 8.250 nan 0.000 0.441 146 A N 1.505 124.375 122.820 0.084 0.000 1.859 146 A HA -0.183 4.137 4.320 0.000 0.000 0.217 146 A C 2.123 179.742 177.584 0.059 0.000 1.198 146 A CA 2.072 54.149 52.037 0.067 0.000 0.629 146 A CB -0.513 18.515 19.000 0.046 0.000 0.830 146 A HN 0.159 nan 8.150 nan 0.000 0.446 147 R N -1.540 118.998 120.500 0.064 0.000 2.081 147 R HA -0.037 4.304 4.340 0.000 0.000 0.235 147 R C 1.900 178.241 176.300 0.069 0.000 1.131 147 R CA 1.617 57.748 56.100 0.052 0.000 0.960 147 R CB -0.915 29.418 30.300 0.054 0.000 0.856 147 R HN 0.631 nan 8.270 nan 0.000 0.436 148 F N 0.613 120.548 119.950 -0.024 0.000 2.095 148 F HA -0.253 4.275 4.527 0.000 0.000 0.298 148 F C 2.110 177.904 175.800 -0.011 0.000 1.104 148 F CA 1.788 59.772 58.000 -0.027 0.000 1.232 148 F CB -0.194 38.773 39.000 -0.055 0.000 0.987 148 F HN -0.035 nan 8.300 nan 0.000 0.475 149 S N 0.322 115.980 115.700 -0.070 0.000 2.370 149 S HA -0.071 4.400 4.470 0.000 0.000 0.226 149 S C 1.496 175.886 174.600 -0.350 0.000 1.033 149 S CA 0.686 58.797 58.200 -0.148 0.000 1.011 149 S CB -1.271 61.993 63.200 0.106 0.000 0.852 149 S HN 0.567 nan 8.310 nan 0.000 0.457 153 K N 0.950 120.880 120.400 -0.782 0.000 2.071 153 K HA -0.277 4.043 4.320 0.000 0.000 0.217 153 K C 1.914 178.293 176.600 -0.369 0.000 1.054 153 K CA 2.880 58.649 56.287 -0.863 0.000 0.937 153 K CB -0.415 31.546 32.500 -0.899 0.000 0.719 153 K HN 0.625 nan 8.250 nan 0.000 0.454 154 T N 0.361 114.776 114.554 -0.232 0.000 2.674 154 T HA -0.146 4.204 4.350 0.000 0.000 0.265 154 T C 1.841 176.527 174.700 -0.024 0.000 1.039 154 T CA 1.364 63.414 62.100 -0.084 0.000 1.150 154 T CB -0.532 68.296 68.868 -0.066 0.000 0.864 154 T HN 0.457 nan 8.240 nan 0.000 0.427 155 A N 1.709 124.505 122.820 -0.040 0.000 1.884 155 A HA -0.126 4.194 4.320 0.000 0.000 0.219 155 A C 2.229 179.862 177.584 0.082 0.000 1.197 155 A CA 1.516 53.563 52.037 0.016 0.000 0.637 155 A CB -1.048 17.960 19.000 0.013 0.000 0.827 155 A HN 0.339 nan 8.150 nan 0.000 0.450 156 L N -0.235 121.030 121.223 0.071 0.000 2.042 156 L HA -0.152 4.188 4.340 0.000 0.000 0.210 156 L C 2.739 179.885 176.870 0.460 0.000 1.076 156 L CA 2.492 57.499 54.840 0.277 0.000 0.749 156 L CB -1.551 40.491 42.059 -0.029 0.000 0.893 156 L HN 0.440 nan 8.230 nan 0.000 0.432 157 T N -0.348 114.423 114.554 0.362 0.000 2.777 157 T HA -0.133 4.217 4.350 0.000 0.000 0.266 157 T C 1.918 176.718 174.700 0.167 0.000 1.040 157 T CA 0.839 63.146 62.100 0.345 0.000 1.141 157 T CB -0.253 68.765 68.868 0.250 0.000 0.868 157 T HN 0.170 nan 8.240 nan 0.000 0.444 158 L N 1.469 122.764 121.223 0.120 0.000 2.042 158 L HA -0.113 4.227 4.340 0.000 0.000 0.210 158 L C 2.632 179.546 176.870 0.074 0.000 1.076 158 L CA 2.281 57.164 54.840 0.073 0.000 0.749 158 L CB -1.429 40.661 42.059 0.053 0.000 0.893 158 L HN 0.271 nan 8.230 nan 0.000 0.432 159 A N -0.300 122.596 122.820 0.126 0.000 1.851 159 A HA -0.230 4.090 4.320 0.000 0.000 0.216 159 A C 2.423 179.993 177.584 -0.023 0.000 1.195 159 A CA 2.479 54.584 52.037 0.113 0.000 0.622 159 A CB -1.257 17.927 19.000 0.307 0.000 0.831 159 A HN 0.411 nan 8.150 nan 0.000 0.444 160 V N -0.737 119.128 119.914 -0.082 0.000 2.270 160 V HA -0.197 3.923 4.120 0.000 0.000 0.245 160 V C 2.290 178.311 176.094 -0.122 0.000 1.043 160 V CA 3.264 65.430 62.300 -0.222 0.000 1.014 160 V CB -1.267 30.393 31.823 -0.272 0.000 0.645 160 V HN 0.586 nan 8.190 nan 0.000 0.447 161 T N 0.806 115.328 114.554 -0.052 0.000 2.594 161 T HA -0.303 4.047 4.350 0.000 0.000 0.266 161 T C 1.931 176.614 174.700 -0.028 0.000 1.070 161 T CA 3.380 65.460 62.100 -0.033 0.000 1.166 161 T CB -0.786 68.080 68.868 -0.002 0.000 0.862 161 T HN 0.933 nan 8.240 nan 0.000 0.436 162 T N -0.739 113.810 114.554 -0.007 0.000 2.812 162 T HA -0.082 4.269 4.350 0.000 0.000 0.264 162 T C 2.096 176.809 174.700 0.022 0.000 1.042 162 T CA 1.797 63.908 62.100 0.019 0.000 1.140 162 T CB -1.024 67.868 68.868 0.041 0.000 0.870 162 T HN 0.316 nan 8.240 nan 0.000 0.445 163 T N 2.321 116.867 114.554 -0.013 0.000 2.624 163 T HA -0.087 4.263 4.350 0.000 0.000 0.268 163 T C 1.748 176.379 174.700 -0.114 0.000 1.041 163 T CA 1.640 63.694 62.100 -0.077 0.000 1.159 163 T CB -0.662 68.097 68.868 -0.181 0.000 0.863 163 T HN 0.155 nan 8.240 nan 0.000 0.434 164 L N 0.880 122.033 121.223 -0.116 0.000 2.083 164 L HA 0.019 4.359 4.340 0.000 0.000 0.209 164 L C 2.374 179.203 176.870 -0.068 0.000 1.083 164 L CA 1.734 56.509 54.840 -0.110 0.000 0.752 164 L CB -0.565 41.433 42.059 -0.102 0.000 0.899 164 L HN 0.168 nan 8.230 nan 0.000 0.433 165 K N -0.787 119.590 120.400 -0.039 0.000 2.057 165 K HA -0.213 4.108 4.320 0.000 0.000 0.206 165 K C 1.958 178.558 176.600 -0.000 0.000 1.050 165 K CA 1.334 57.614 56.287 -0.010 0.000 0.935 165 K CB 0.046 32.549 32.500 0.005 0.000 0.715 165 K HN 0.111 nan 8.250 nan 0.000 0.439 166 E N 0.466 120.665 120.200 -0.002 0.000 2.338 166 E HA -0.066 4.285 4.350 0.000 0.000 0.197 166 E C 1.595 178.151 176.600 -0.073 0.000 1.007 166 E CA 0.482 56.883 56.400 0.003 0.000 0.849 166 E CB 0.069 29.798 29.700 0.049 0.000 0.774 166 E HN 0.275 nan 8.360 nan 0.000 0.506 167 L N -1.056 120.094 121.223 -0.121 0.000 2.005 167 L HA -0.033 4.307 4.340 0.000 0.000 0.207 167 L C 1.387 178.301 176.870 0.073 0.000 1.072 167 L CA 1.272 56.008 54.840 -0.174 0.000 0.744 167 L CB -0.056 41.865 42.059 -0.230 0.000 0.895 167 L HN 0.076 nan 8.230 nan 0.000 0.433 168 T N 0.000 114.602 114.554 0.079 0.000 3.816 168 T HA 0.000 4.350 4.350 0.000 0.000 0.228 168 T CA 0.000 62.160 62.100 0.100 0.000 1.349 168 T CB 0.000 68.952 68.868 0.141 0.000 0.612 168 T HN 0.000 nan 8.240 nan 0.000 0.658