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 3ms1_1_E DATA FIRST_RESID 6 DATA SEQUENCE MYQIPVLSPS GRRELAADLP AEINPHLLWE VVRWQLAKRR RGTASTKTRG DATA SEQUENCE EVAYSGRKIW PQKHTGRARH GDIGAPIFVG GGVVFGPKPR DYSYTLPKKV DATA SEQUENCE RKKGLAMAVA DRAREGKLLL VEAFAGVNGK TKEFLAWAKE AGLDGSESVL DATA SEQUENCE LVTGNELVRR AARNLPWVVT LAPEGLNVYD IVRTERLVMD LDAWEVFQNR DATA SEQUENCE IG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.294 176.300 -0.009 0.000 1.140 6 M CA 0.000 55.348 55.300 0.080 0.000 0.988 6 M CB 0.000 32.706 32.600 0.176 0.000 1.302 7 Y N 1.088 121.429 120.300 0.068 0.000 2.543 7 Y HA 0.141 4.691 4.550 -0.000 0.000 0.249 7 Y C 0.656 176.594 175.900 0.063 0.000 1.081 7 Y CA 0.398 58.544 58.100 0.076 0.000 1.336 7 Y CB -0.685 37.811 38.460 0.059 0.000 1.208 7 Y HN 0.468 nan 8.280 nan 0.000 0.502 8 Q N 3.186 123.125 119.800 0.230 0.000 2.275 8 Q HA 0.127 4.467 4.340 -0.000 0.000 0.293 8 Q C -0.449 175.585 176.000 0.057 0.000 1.129 8 Q CA 0.327 56.196 55.803 0.109 0.000 0.971 8 Q CB -0.730 28.051 28.738 0.072 0.000 1.098 8 Q HN 0.372 nan 8.270 nan 0.000 0.386 9 I N 0.045 120.619 120.570 0.006 0.000 2.441 9 I HA 0.627 4.797 4.170 -0.000 0.000 0.295 9 I C -2.771 173.301 176.117 -0.075 0.000 0.994 9 I CA -3.027 58.248 61.300 -0.042 0.000 1.144 9 I CB 1.595 39.533 38.000 -0.104 0.000 1.314 9 I HN 0.434 nan 8.210 nan 0.000 0.445 10 P HA 0.263 nan 4.420 nan 0.000 0.276 10 P C -0.656 176.586 177.300 -0.097 0.000 1.235 10 P CA -0.013 63.048 63.100 -0.066 0.000 0.772 10 P CB 1.560 33.231 31.700 -0.049 0.000 0.871 11 V N 4.307 124.165 119.914 -0.093 0.000 2.823 11 V HA 0.457 4.577 4.120 -0.000 0.000 0.312 11 V C -0.187 175.864 176.094 -0.073 0.000 1.072 11 V CA -0.823 61.417 62.300 -0.100 0.000 0.937 11 V CB 2.194 33.948 31.823 -0.116 0.000 1.013 11 V HN 0.384 nan 8.190 nan 0.000 0.430 12 L N 2.994 124.180 121.223 -0.063 0.000 2.385 12 L HA 0.899 5.239 4.340 -0.000 0.000 0.273 12 L C -0.341 176.508 176.870 -0.035 0.000 0.990 12 L CA 0.419 55.222 54.840 -0.061 0.000 0.821 12 L CB 1.943 43.948 42.059 -0.090 0.000 1.279 12 L HN 0.789 nan 8.230 nan 0.000 0.412 13 S N 3.881 119.563 115.700 -0.030 0.000 2.596 13 S HA 0.521 4.991 4.470 -0.000 0.000 0.270 13 S C -2.366 172.230 174.600 -0.006 0.000 1.155 13 S CA -0.626 57.571 58.200 -0.005 0.000 0.827 13 S CB 1.826 65.026 63.200 0.000 0.000 1.130 13 S HN 0.468 nan 8.310 nan 0.000 0.467 14 P HA -0.152 nan 4.420 nan 0.000 0.216 14 P C 1.475 178.774 177.300 -0.001 0.000 1.150 14 P CA 1.625 64.732 63.100 0.012 0.000 0.843 14 P CB -0.099 31.617 31.700 0.027 0.000 0.787 15 S N -1.874 113.826 115.700 -0.000 0.000 2.368 15 S HA 0.152 4.622 4.470 -0.000 0.000 0.225 15 S C 1.255 175.847 174.600 -0.015 0.000 1.030 15 S CA 1.011 59.208 58.200 -0.005 0.000 0.999 15 S CB -1.006 62.193 63.200 -0.002 0.000 0.844 15 S HN 0.381 nan 8.310 nan 0.000 0.459 16 G N 0.132 108.919 108.800 -0.022 0.000 2.327 16 G HA2 0.375 4.335 3.960 -0.000 0.000 0.291 16 G HA3 0.375 4.335 3.960 -0.000 0.000 0.291 16 G C -1.564 173.312 174.900 -0.039 0.000 1.290 16 G CA -1.231 43.850 45.100 -0.032 0.000 0.857 16 G HN 0.110 nan 8.290 nan 0.000 0.520 17 R N 1.000 121.474 120.500 -0.044 0.000 3.701 17 R HA 0.183 4.523 4.340 -0.000 0.000 0.210 17 R C 0.510 176.785 176.300 -0.041 0.000 1.598 17 R CA -0.392 55.678 56.100 -0.050 0.000 1.427 17 R CB -0.055 30.212 30.300 -0.055 0.000 1.339 17 R HN 0.495 nan 8.270 nan 0.000 0.720 18 R N 0.507 120.985 120.500 -0.038 0.000 2.288 18 R HA 0.093 4.433 4.340 -0.000 0.000 0.330 18 R C -0.801 175.473 176.300 -0.042 0.000 1.069 18 R CA -0.133 55.947 56.100 -0.034 0.000 0.941 18 R CB 0.515 30.799 30.300 -0.027 0.000 0.998 18 R HN 0.219 nan 8.270 nan 0.000 0.452 19 E N 4.494 124.672 120.200 -0.036 0.000 2.105 19 E HA 0.112 4.462 4.350 -0.000 0.000 0.285 19 E C -0.043 176.536 176.600 -0.034 0.000 1.055 19 E CA -0.267 56.110 56.400 -0.039 0.000 0.843 19 E CB 0.873 30.557 29.700 -0.027 0.000 1.067 19 E HN 0.484 nan 8.360 nan 0.000 0.398 20 L N 1.392 122.581 121.223 -0.056 0.000 2.891 20 L HA 0.696 5.036 4.340 -0.000 0.000 0.216 20 L C 0.436 177.295 176.870 -0.017 0.000 1.209 20 L CA -0.727 54.085 54.840 -0.045 0.000 0.957 20 L CB 0.364 42.371 42.059 -0.087 0.000 1.876 20 L HN 0.486 nan 8.230 nan 0.000 0.532 21 A N -1.152 121.675 122.820 0.012 0.000 2.532 21 A HA 0.902 5.222 4.320 -0.000 0.000 0.290 21 A C -1.013 176.654 177.584 0.137 0.000 1.143 21 A CA 0.053 52.147 52.037 0.096 0.000 0.728 21 A CB 1.638 20.726 19.000 0.148 0.000 1.317 21 A HN 0.728 nan 8.150 nan 0.000 0.414 22 A N -0.970 121.983 122.820 0.221 0.000 2.681 22 A HA 0.789 5.109 4.320 -0.000 0.000 0.278 22 A C -0.278 177.387 177.584 0.135 0.000 1.272 22 A CA 0.509 52.715 52.037 0.283 0.000 0.750 22 A CB 0.974 20.178 19.000 0.340 0.000 1.351 22 A HN 0.798 nan 8.150 nan 0.000 0.514 23 D N -2.051 118.369 120.400 0.033 0.000 2.516 23 D HA 0.249 4.889 4.640 -0.000 0.000 0.241 23 D C -0.623 175.550 176.300 -0.212 0.000 1.246 23 D CA -0.043 53.879 54.000 -0.131 0.000 0.808 23 D CB 0.023 40.823 40.800 0.001 0.000 1.147 23 D HN 0.267 nan 8.370 nan 0.000 0.527 24 L N 1.995 123.137 121.223 -0.136 0.000 2.485 24 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 24 L C -1.566 175.212 176.870 -0.153 0.000 1.207 24 L CA -0.732 54.058 54.840 -0.084 0.000 0.855 24 L CB -0.328 41.755 42.059 0.039 0.000 1.114 24 L HN 0.010 nan 8.230 nan 0.000 0.485 25 P HA 0.130 nan 4.420 nan 0.000 0.276 25 P C -0.317 176.969 177.300 -0.024 0.000 1.272 25 P CA -0.044 63.026 63.100 -0.050 0.000 0.793 25 P CB 0.585 32.276 31.700 -0.014 0.000 1.111 26 A N -1.230 121.597 122.820 0.011 0.000 1.969 26 A HA 0.080 4.400 4.320 -0.000 0.000 0.205 26 A C 0.523 178.129 177.584 0.037 0.000 1.364 26 A CA 0.316 52.373 52.037 0.034 0.000 0.756 26 A CB -0.605 18.430 19.000 0.058 0.000 0.988 26 A HN 0.449 nan 8.150 nan 0.000 0.490 27 E N 1.316 121.538 120.200 0.036 0.000 2.417 27 E HA 0.199 4.549 4.350 -0.000 0.000 0.261 27 E C -0.478 176.146 176.600 0.040 0.000 1.000 27 E CA 0.292 56.715 56.400 0.038 0.000 0.919 27 E CB 0.332 30.053 29.700 0.036 0.000 0.955 27 E HN 0.606 nan 8.360 nan 0.000 0.455 28 I N 0.537 121.134 120.570 0.045 0.000 2.355 28 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 28 I C 0.015 176.167 176.117 0.059 0.000 0.999 28 I CA -0.898 60.433 61.300 0.051 0.000 1.163 28 I CB 1.329 39.360 38.000 0.052 0.000 1.316 28 I HN 0.031 nan 8.210 nan 0.000 0.454 29 N N 8.255 126.996 118.700 0.069 0.000 2.500 29 N HA 0.338 5.078 4.740 -0.000 0.000 0.236 29 N C -1.871 173.706 175.510 0.111 0.000 1.022 29 N CA -2.100 51.003 53.050 0.089 0.000 0.935 29 N CB 1.530 40.075 38.487 0.096 0.000 1.147 29 N HN 0.408 nan 8.380 nan 0.000 0.512 30 P HA -0.138 nan 4.420 nan 0.000 0.215 30 P C 1.022 178.433 177.300 0.186 0.000 1.153 30 P CA 1.315 64.489 63.100 0.124 0.000 0.853 30 P CB 0.139 31.894 31.700 0.091 0.000 0.788 31 H N -0.572 118.567 119.070 0.115 0.000 2.353 31 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 31 H C 1.917 177.417 175.328 0.286 0.000 1.090 31 H CA 1.240 57.401 56.048 0.188 0.000 1.327 31 H CB -0.976 28.855 29.762 0.114 0.000 1.383 31 H HN -0.044 nan 8.280 nan 0.000 0.508 32 L N -0.637 120.628 121.223 0.071 0.000 2.012 32 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 32 L C 2.181 179.056 176.870 0.009 0.000 1.073 32 L CA 1.361 56.198 54.840 -0.005 0.000 0.748 32 L CB -0.368 41.728 42.059 0.062 0.000 0.891 32 L HN 0.353 nan 8.230 nan 0.000 0.431 33 L N -0.568 120.703 121.223 0.081 0.000 2.012 33 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 33 L C 2.183 179.134 176.870 0.134 0.000 1.073 33 L CA 2.265 57.166 54.840 0.102 0.000 0.748 33 L CB -0.941 41.191 42.059 0.121 0.000 0.891 33 L HN 0.562 nan 8.230 nan 0.000 0.431 34 W N 0.674 121.962 121.300 -0.020 0.000 2.321 34 W HA -0.236 4.424 4.660 -0.000 0.000 0.306 34 W C 2.401 178.916 176.519 -0.008 0.000 1.217 34 W CA 2.151 59.497 57.345 0.001 0.000 1.257 34 W CB -0.228 29.233 29.460 0.001 0.000 1.145 34 W HN 0.229 nan 8.180 nan 0.000 0.509 35 E N -0.306 119.778 120.200 -0.194 0.000 2.058 35 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 35 E C 2.074 178.564 176.600 -0.182 0.000 0.997 35 E CA 2.302 58.477 56.400 -0.375 0.000 0.801 35 E CB -0.510 29.051 29.700 -0.232 0.000 0.746 35 E HN 0.208 nan 8.360 nan 0.000 0.450 36 V N 0.734 120.614 119.914 -0.056 0.000 2.343 36 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 36 V C 2.385 178.566 176.094 0.145 0.000 1.051 36 V CA 1.270 63.612 62.300 0.071 0.000 1.036 36 V CB -0.413 31.441 31.823 0.053 0.000 0.654 36 V HN 0.132 nan 8.190 nan 0.000 0.451 37 V N 0.492 120.435 119.914 0.047 0.000 2.287 37 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 37 V C 2.597 178.649 176.094 -0.069 0.000 1.053 37 V CA 2.562 64.901 62.300 0.064 0.000 1.027 37 V CB -0.869 31.027 31.823 0.122 0.000 0.646 37 V HN 0.572 nan 8.190 nan 0.000 0.447 38 R N -0.811 119.544 120.500 -0.242 0.000 2.091 38 R HA -0.267 4.073 4.340 -0.000 0.000 0.238 38 R C 2.181 178.405 176.300 -0.127 0.000 1.136 38 R CA 2.358 58.292 56.100 -0.277 0.000 0.959 38 R CB -0.572 29.392 30.300 -0.559 0.000 0.856 38 R HN 0.631 nan 8.270 nan 0.000 0.437 39 W N 1.828 123.007 121.300 -0.201 0.000 2.342 39 W HA -0.186 4.474 4.660 -0.000 0.000 0.297 39 W C 1.827 178.179 176.519 -0.277 0.000 1.213 39 W CA 1.721 58.928 57.345 -0.230 0.000 1.251 39 W CB -0.046 29.354 29.460 -0.101 0.000 1.136 39 W HN 0.222 nan 8.180 nan 0.000 0.526 40 Q N 0.155 119.774 119.800 -0.301 0.000 2.016 40 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 40 Q C 2.305 177.977 176.000 -0.547 0.000 0.978 40 Q CA 2.062 57.539 55.803 -0.544 0.000 0.833 40 Q CB -0.814 27.772 28.738 -0.253 0.000 0.895 40 Q HN 0.379 nan 8.270 nan 0.000 0.427 41 L N 0.191 121.154 121.223 -0.432 0.000 2.265 41 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 41 L C 2.339 179.000 176.870 -0.348 0.000 1.117 41 L CA 0.642 55.245 54.840 -0.395 0.000 0.782 41 L CB -0.584 41.289 42.059 -0.310 0.000 0.914 41 L HN 0.199 nan 8.230 nan 0.000 0.441 42 A N 1.561 124.152 122.820 -0.381 0.000 1.855 42 A HA -0.155 4.165 4.320 -0.000 0.000 0.213 42 A C 2.343 179.688 177.584 -0.398 0.000 1.195 42 A CA 1.271 53.106 52.037 -0.337 0.000 0.610 42 A CB -0.303 18.499 19.000 -0.331 0.000 0.837 42 A HN 0.460 nan 8.150 nan 0.000 0.444 43 K N 0.594 120.613 120.400 -0.635 0.000 2.280 43 K HA -0.171 4.149 4.320 -0.000 0.000 0.202 43 K C 1.770 178.144 176.600 -0.378 0.000 1.047 43 K CA 1.451 57.394 56.287 -0.572 0.000 0.942 43 K CB -0.281 31.698 32.500 -0.869 0.000 0.739 43 K HN 0.597 nan 8.250 nan 0.000 0.457 44 R N 0.994 121.274 120.500 -0.367 0.000 2.210 44 R HA 0.120 4.460 4.340 -0.000 0.000 0.203 44 R C 0.496 176.674 176.300 -0.204 0.000 1.010 44 R CA -0.294 55.646 56.100 -0.267 0.000 1.008 44 R CB -0.297 29.836 30.300 -0.279 0.000 0.923 44 R HN -0.014 nan 8.270 nan 0.000 0.469 45 R N 1.792 122.162 120.500 -0.218 0.000 2.697 45 R HA 0.047 4.387 4.340 -0.000 0.000 0.265 45 R C -0.241 176.010 176.300 -0.080 0.000 1.009 45 R CA 0.434 56.416 56.100 -0.197 0.000 1.099 45 R CB 0.439 30.547 30.300 -0.319 0.000 0.965 45 R HN 0.134 nan 8.270 nan 0.000 0.428 46 R N 0.662 121.131 120.500 -0.052 0.000 2.575 46 R HA 0.208 4.548 4.340 -0.000 0.000 0.293 46 R C -0.309 176.043 176.300 0.086 0.000 0.983 46 R CA -0.428 55.683 56.100 0.018 0.000 0.887 46 R CB 1.748 32.034 30.300 -0.023 0.000 1.184 46 R HN 0.811 nan 8.270 nan 0.000 0.445 47 G N 1.638 110.521 108.800 0.138 0.000 3.003 47 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.266 47 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.266 47 G C 0.632 175.576 174.900 0.072 0.000 0.755 47 G CA 0.027 45.217 45.100 0.150 0.000 2.061 47 G HN 0.669 nan 8.290 nan 0.000 0.599 48 T N 1.061 115.648 114.554 0.055 0.000 3.031 48 T HA 0.361 4.711 4.350 -0.000 0.000 0.254 48 T C 1.770 176.486 174.700 0.027 0.000 1.060 48 T CA 0.826 62.941 62.100 0.025 0.000 1.135 48 T CB -0.197 68.674 68.868 0.006 0.000 0.896 48 T HN 0.533 nan 8.240 nan 0.000 0.472 49 A N 0.974 123.819 122.820 0.042 0.000 2.483 49 A HA 0.551 4.871 4.320 -0.000 0.000 0.238 49 A C 0.299 177.906 177.584 0.037 0.000 1.070 49 A CA 0.097 52.157 52.037 0.039 0.000 0.770 49 A CB -0.016 19.016 19.000 0.052 0.000 1.008 49 A HN 0.486 nan 8.150 nan 0.000 0.497 50 S N -0.311 115.405 115.700 0.025 0.000 2.580 50 S HA 0.671 5.141 4.470 -0.000 0.000 0.281 50 S C -0.780 173.827 174.600 0.011 0.000 1.129 50 S CA 0.066 58.278 58.200 0.019 0.000 0.862 50 S CB 1.178 64.384 63.200 0.010 0.000 1.090 50 S HN 1.987 nan 8.310 nan 0.000 0.451 51 T N 0.876 115.435 114.554 0.009 0.000 2.933 51 T HA 0.601 4.951 4.350 -0.000 0.000 0.305 51 T C -1.315 173.377 174.700 -0.014 0.000 1.092 51 T CA -0.998 61.101 62.100 -0.001 0.000 1.008 51 T CB 1.289 70.162 68.868 0.008 0.000 1.102 51 T HN 0.627 nan 8.240 nan 0.000 0.469 52 K N 2.002 122.385 120.400 -0.029 0.000 2.322 52 K HA 0.393 4.713 4.320 -0.000 0.000 0.283 52 K C 0.840 177.411 176.600 -0.047 0.000 1.042 52 K CA -0.514 55.747 56.287 -0.043 0.000 0.958 52 K CB 1.036 33.499 32.500 -0.062 0.000 0.984 52 K HN 0.715 nan 8.250 nan 0.000 0.473 53 T N 0.701 115.225 114.554 -0.049 0.000 2.689 53 T HA -0.014 4.336 4.350 -0.000 0.000 0.308 53 T C 1.525 176.188 174.700 -0.063 0.000 1.021 53 T CA -0.134 61.930 62.100 -0.061 0.000 0.973 53 T CB 0.612 69.442 68.868 -0.064 0.000 1.113 53 T HN 0.729 nan 8.240 nan 0.000 0.522 54 R N -0.370 120.091 120.500 -0.065 0.000 2.152 54 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 54 R C 2.112 178.385 176.300 -0.045 0.000 1.117 54 R CA 1.846 57.918 56.100 -0.047 0.000 0.981 54 R CB -0.950 29.323 30.300 -0.044 0.000 0.870 54 R HN 0.725 nan 8.270 nan 0.000 0.451 55 G N 0.563 109.333 108.800 -0.050 0.000 2.404 55 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.213 55 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.213 55 G C -0.018 174.850 174.900 -0.054 0.000 1.189 55 G CA -0.027 45.046 45.100 -0.045 0.000 0.796 55 G HN 0.381 nan 8.290 nan 0.000 0.532 56 E N 0.167 120.332 120.200 -0.058 0.000 1.795 56 E HA 0.431 4.781 4.350 -0.000 0.000 0.261 56 E C -0.878 175.662 176.600 -0.099 0.000 1.238 56 E CA -0.100 56.260 56.400 -0.067 0.000 1.001 56 E CB 1.034 30.700 29.700 -0.056 0.000 1.065 56 E HN 0.109 nan 8.360 nan 0.000 0.418 57 V N 1.122 120.962 119.914 -0.124 0.000 2.966 57 V HA 0.380 4.500 4.120 -0.000 0.000 0.288 57 V C 0.463 176.419 176.094 -0.230 0.000 1.380 57 V CA -0.072 62.097 62.300 -0.218 0.000 0.966 57 V CB 1.597 33.255 31.823 -0.275 0.000 1.115 57 V HN 0.492 nan 8.190 nan 0.000 0.436 58 A N 5.433 128.079 122.820 -0.291 0.000 2.032 58 A HA -0.029 4.291 4.320 -0.000 0.000 0.221 58 A C 0.842 178.388 177.584 -0.063 0.000 1.165 58 A CA 1.360 53.294 52.037 -0.172 0.000 0.645 58 A CB -0.740 18.167 19.000 -0.155 0.000 0.807 58 A HN 0.951 nan 8.150 nan 0.000 0.453 59 Y N -0.038 120.215 120.300 -0.078 0.000 2.757 59 Y HA 0.069 4.619 4.550 -0.000 0.000 0.344 59 Y C 1.803 177.645 175.900 -0.098 0.000 1.263 59 Y CA -0.055 57.983 58.100 -0.103 0.000 1.493 59 Y CB 0.302 38.676 38.460 -0.142 0.000 1.342 59 Y HN 0.299 nan 8.280 nan 0.000 0.627 60 S N 0.713 116.455 115.700 0.070 0.000 2.106 60 S HA 0.265 4.735 4.470 -0.000 0.000 0.185 60 S C 1.288 175.873 174.600 -0.025 0.000 1.399 60 S CA 0.521 58.718 58.200 -0.004 0.000 1.494 60 S CB -0.254 62.922 63.200 -0.041 0.000 0.576 60 S HN 0.955 nan 8.310 nan 0.000 0.391 61 G N -0.367 108.401 108.800 -0.053 0.000 3.912 61 G HA2 0.170 4.130 3.960 -0.000 0.000 0.203 61 G HA3 0.170 4.130 3.960 -0.000 0.000 0.203 61 G C 0.083 174.939 174.900 -0.072 0.000 1.112 61 G CA -0.428 44.637 45.100 -0.058 0.000 0.871 61 G HN 0.633 nan 8.290 nan 0.000 0.549 62 R N 1.374 121.824 120.500 -0.082 0.000 2.698 62 R HA 0.229 4.569 4.340 -0.000 0.000 0.266 62 R C -0.031 176.199 176.300 -0.118 0.000 1.026 62 R CA -0.060 55.989 56.100 -0.085 0.000 1.102 62 R CB 0.417 30.666 30.300 -0.085 0.000 0.978 62 R HN 0.054 nan 8.270 nan 0.000 0.436 63 K N 3.911 124.256 120.400 -0.092 0.000 2.312 63 K HA 0.008 4.328 4.320 -0.000 0.000 0.287 63 K C 1.140 177.642 176.600 -0.163 0.000 1.062 63 K CA -0.350 55.874 56.287 -0.105 0.000 0.934 63 K CB 0.759 33.235 32.500 -0.039 0.000 1.027 63 K HN 0.552 nan 8.250 nan 0.000 0.478 64 I N 5.389 125.765 120.570 -0.323 0.000 2.286 64 I HA -0.078 4.092 4.170 -0.000 0.000 0.248 64 I C -0.271 175.535 176.117 -0.518 0.000 1.115 64 I CA 1.107 62.059 61.300 -0.580 0.000 1.392 64 I CB 0.193 37.560 38.000 -1.054 0.000 1.065 64 I HN 0.538 nan 8.210 nan 0.000 0.418 65 W N -0.308 121.019 121.300 0.046 0.000 3.031 65 W HA 0.368 5.028 4.660 -0.000 0.000 0.337 65 W C -1.668 174.860 176.519 0.016 0.000 1.187 65 W CA -1.597 55.769 57.345 0.034 0.000 1.166 65 W CB -0.237 29.253 29.460 0.051 0.000 1.437 65 W HN -0.272 nan 8.180 nan 0.000 0.551 66 P HA -0.182 nan 4.420 nan 0.000 0.234 66 P C 0.495 177.839 177.300 0.074 0.000 1.167 66 P CA 1.150 64.317 63.100 0.112 0.000 0.763 66 P CB 0.164 31.910 31.700 0.077 0.000 0.835 67 Q N 0.644 120.518 119.800 0.124 0.000 2.452 67 Q HA -0.217 4.123 4.340 -0.000 0.000 0.318 67 Q C -0.952 175.008 176.000 -0.066 0.000 1.386 67 Q CA 0.995 56.830 55.803 0.054 0.000 0.872 67 Q CB -2.624 26.146 28.738 0.055 0.000 1.151 67 Q HN 0.521 nan 8.270 nan 0.000 0.417 68 K N -0.959 119.362 120.400 -0.132 0.000 2.578 68 K HA 0.347 4.667 4.320 -0.000 0.000 0.263 68 K C -0.689 175.673 176.600 -0.395 0.000 0.973 68 K CA -0.481 55.574 56.287 -0.387 0.000 0.909 68 K CB 0.242 32.441 32.500 -0.501 0.000 1.326 68 K HN 0.414 nan 8.250 nan 0.000 0.440 69 H N -0.460 118.601 119.070 -0.014 0.000 3.141 69 H HA -0.247 4.309 4.556 0.000 0.000 0.260 69 H C 1.015 176.317 175.328 -0.044 0.000 1.132 69 H CA 1.391 57.425 56.048 -0.024 0.000 1.171 69 H CB -1.370 28.384 29.762 -0.013 0.000 1.274 69 H HN 0.851 nan 8.280 nan 0.000 0.329 70 T N -1.395 113.148 114.554 -0.018 0.000 2.978 70 T HA 0.178 4.528 4.350 -0.000 0.000 0.262 70 T C 2.205 176.821 174.700 -0.141 0.000 1.063 70 T CA 1.762 63.807 62.100 -0.092 0.000 1.140 70 T CB -0.354 68.423 68.868 -0.153 0.000 0.886 70 T HN 0.952 nan 8.240 nan 0.000 0.470 71 G N 1.373 110.107 108.800 -0.111 0.000 2.328 71 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.256 71 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.256 71 G C 0.569 175.361 174.900 -0.180 0.000 1.014 71 G CA 0.470 45.501 45.100 -0.116 0.000 0.620 71 G HN 0.600 nan 8.290 nan 0.000 0.530 72 R N 0.977 121.291 120.500 -0.310 0.000 2.840 72 R HA 0.636 4.976 4.340 -0.000 0.000 0.282 72 R C 1.872 178.017 176.300 -0.258 0.000 1.133 72 R CA 0.623 56.453 56.100 -0.451 0.000 1.208 72 R CB -0.357 29.280 30.300 -1.105 0.000 1.160 72 R HN 0.566 nan 8.270 nan 0.000 0.576 73 A N 0.943 123.659 122.820 -0.172 0.000 2.877 73 A HA 0.045 4.365 4.320 -0.000 0.000 0.167 73 A C 0.289 177.843 177.584 -0.051 0.000 1.210 73 A CA 0.984 52.990 52.037 -0.050 0.000 0.889 73 A CB 0.043 19.084 19.000 0.069 0.000 0.935 73 A HN 0.595 nan 8.150 nan 0.000 0.544 74 R N -0.603 119.802 120.500 -0.159 0.000 3.262 74 R HA 0.287 4.627 4.340 -0.000 0.000 0.270 74 R C -2.160 173.879 176.300 -0.435 0.000 1.147 74 R CA -0.403 55.632 56.100 -0.110 0.000 1.189 74 R CB 0.098 30.338 30.300 -0.100 0.000 1.271 74 R HN 0.947 nan 8.270 nan 0.000 0.447 75 H N 1.116 120.341 119.070 0.258 0.000 2.960 75 H HA 0.459 5.015 4.556 -0.000 0.000 0.323 75 H C -0.049 175.302 175.328 0.038 0.000 1.326 75 H CA -0.069 56.074 56.048 0.157 0.000 1.124 75 H CB 2.226 32.118 29.762 0.216 0.000 1.853 75 H HN 0.662 nan 8.280 nan 0.000 0.536 76 G N -0.170 108.713 108.800 0.138 0.000 2.463 76 G HA2 0.066 4.026 3.960 -0.000 0.000 0.211 76 G HA3 0.066 4.026 3.960 -0.000 0.000 0.211 76 G C -0.213 174.618 174.900 -0.114 0.000 1.881 76 G CA 0.112 45.215 45.100 0.004 0.000 0.722 76 G HN 0.647 nan 8.290 nan 0.000 0.709 77 D N 0.036 120.356 120.400 -0.134 0.000 2.326 77 D HA 0.324 4.964 4.640 -0.000 0.000 0.248 77 D C 1.071 177.092 176.300 -0.465 0.000 1.001 77 D CA -0.767 53.082 54.000 -0.251 0.000 0.961 77 D CB 1.806 42.518 40.800 -0.147 0.000 1.183 77 D HN 0.132 nan 8.370 nan 0.000 0.502 78 I N 0.718 120.892 120.570 -0.659 0.000 2.454 78 I HA 0.006 4.176 4.170 -0.000 0.000 0.254 78 I C 2.614 178.469 176.117 -0.437 0.000 1.156 78 I CA 1.149 61.816 61.300 -1.055 0.000 1.433 78 I CB -0.780 36.540 38.000 -1.132 0.000 1.082 78 I HN 0.674 nan 8.210 nan 0.000 0.432 79 G N 1.041 109.776 108.800 -0.108 0.000 2.532 79 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.222 79 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.222 79 G C 1.022 175.946 174.900 0.042 0.000 1.102 79 G CA 0.520 45.654 45.100 0.056 0.000 0.742 79 G HN 0.591 nan 8.290 nan 0.000 0.577 80 A N 0.891 123.728 122.820 0.029 0.000 2.584 80 A HA 0.360 4.680 4.320 -0.000 0.000 0.239 80 A C -0.365 177.336 177.584 0.195 0.000 1.043 80 A CA -0.277 51.851 52.037 0.151 0.000 0.756 80 A CB 0.469 19.658 19.000 0.315 0.000 0.963 80 A HN 0.170 nan 8.150 nan 0.000 0.511 81 P HA -0.156 nan 4.420 nan 0.000 0.216 81 P C 0.807 178.178 177.300 0.118 0.000 1.150 81 P CA 1.241 64.397 63.100 0.092 0.000 0.837 81 P CB -0.240 31.481 31.700 0.035 0.000 0.786 82 I N -4.853 115.791 120.570 0.123 0.000 2.546 82 I HA 0.260 4.430 4.170 -0.000 0.000 0.275 82 I C -0.475 175.623 176.117 -0.032 0.000 1.032 82 I CA 0.527 61.856 61.300 0.049 0.000 2.040 82 I CB -1.372 36.645 38.000 0.028 0.000 1.464 82 I HN -0.193 nan 8.210 nan 0.000 0.865 83 F N 2.677 122.622 119.950 -0.009 0.000 3.020 83 F HA 0.187 4.714 4.527 -0.000 0.000 0.389 83 F C 0.244 176.039 175.800 -0.008 0.000 1.265 83 F CA -0.842 57.130 58.000 -0.047 0.000 1.195 83 F CB 1.203 40.152 39.000 -0.086 0.000 2.250 83 F HN 0.071 nan 8.300 nan 0.000 0.627 84 V N 3.607 123.605 119.914 0.140 0.000 3.160 84 V HA 0.066 4.186 4.120 -0.000 0.000 0.282 84 V C 0.976 177.168 176.094 0.164 0.000 1.305 84 V CA 2.266 64.637 62.300 0.118 0.000 1.365 84 V CB -0.135 31.731 31.823 0.073 0.000 0.790 84 V HN 1.225 nan 8.190 nan 0.000 0.420 85 G N 3.353 112.246 108.800 0.154 0.000 2.279 85 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.223 85 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.223 85 G C 1.059 176.109 174.900 0.251 0.000 1.015 85 G CA 0.200 45.418 45.100 0.197 0.000 0.621 85 G HN 2.169 nan 8.290 nan 0.000 0.506 86 G N 0.683 109.648 108.800 0.275 0.000 2.716 86 G HA2 0.571 4.531 3.960 -0.000 0.000 0.251 86 G HA3 0.571 4.531 3.960 -0.000 0.000 0.251 86 G C 1.040 176.001 174.900 0.101 0.000 1.224 86 G CA 0.516 45.764 45.100 0.246 0.000 0.891 86 G HN 1.360 nan 8.290 nan 0.000 0.561 87 G N -1.949 106.882 108.800 0.052 0.000 2.690 87 G HA2 0.375 4.335 3.960 -0.000 0.000 0.239 87 G HA3 0.375 4.335 3.960 -0.000 0.000 0.239 87 G C 0.142 175.042 174.900 0.001 0.000 1.233 87 G CA 0.003 45.100 45.100 -0.006 0.000 0.847 87 G HN 0.814 nan 8.290 nan 0.000 0.588 88 V N 0.574 120.476 119.914 -0.020 0.000 2.904 88 V HA 0.259 4.379 4.120 -0.000 0.000 0.305 88 V C 1.319 177.377 176.094 -0.059 0.000 1.067 88 V CA -0.324 61.966 62.300 -0.016 0.000 1.044 88 V CB 1.659 33.479 31.823 -0.005 0.000 1.050 88 V HN 0.542 nan 8.190 nan 0.000 0.475 89 V N 4.051 123.930 119.914 -0.058 0.000 2.278 89 V HA 0.040 4.160 4.120 -0.000 0.000 0.231 89 V C 0.953 176.842 176.094 -0.341 0.000 1.048 89 V CA 1.335 63.527 62.300 -0.180 0.000 1.015 89 V CB -0.510 31.280 31.823 -0.056 0.000 0.652 89 V HN 0.776 nan 8.190 nan 0.000 0.466 90 F N 1.269 121.232 119.950 0.020 0.000 2.963 90 F HA 0.581 5.108 4.527 -0.000 0.000 0.321 90 F C 1.210 177.020 175.800 0.017 0.000 1.234 90 F CA -0.599 57.411 58.000 0.017 0.000 1.296 90 F CB -0.342 38.668 39.000 0.017 0.000 0.981 90 F HN 0.181 nan 8.300 nan 0.000 0.507 91 G N 2.268 111.134 108.800 0.111 0.000 2.474 91 G HA2 0.154 4.114 3.960 -0.000 0.000 0.233 91 G HA3 0.154 4.114 3.960 -0.000 0.000 0.233 91 G C -2.287 172.665 174.900 0.087 0.000 1.278 91 G CA -0.782 44.367 45.100 0.082 0.000 0.861 91 G HN 0.038 nan 8.290 nan 0.000 0.567 92 P HA 0.197 nan 4.420 nan 0.000 0.271 92 P C -0.547 176.785 177.300 0.052 0.000 1.226 92 P CA -0.033 63.111 63.100 0.072 0.000 0.765 92 P CB 1.107 32.855 31.700 0.079 0.000 0.835 93 K N 4.065 124.490 120.400 0.042 0.000 2.118 93 K HA 0.473 4.793 4.320 -0.000 0.000 0.254 93 K C -2.389 174.220 176.600 0.015 0.000 0.961 93 K CA -2.540 53.762 56.287 0.024 0.000 0.876 93 K CB -0.053 32.459 32.500 0.018 0.000 1.077 93 K HN 0.252 nan 8.250 nan 0.000 0.440 94 P HA 0.029 nan 4.420 nan 0.000 0.262 94 P C -0.709 176.582 177.300 -0.015 0.000 1.182 94 P CA 0.206 63.314 63.100 0.013 0.000 0.761 94 P CB 0.390 32.095 31.700 0.008 0.000 0.795 95 R N 0.635 121.116 120.500 -0.032 0.000 2.687 95 R HA 0.498 4.838 4.340 -0.000 0.000 0.265 95 R C -1.612 174.605 176.300 -0.138 0.000 1.048 95 R CA -0.951 55.090 56.100 -0.098 0.000 0.884 95 R CB -0.208 30.000 30.300 -0.153 0.000 1.258 95 R HN 0.169 nan 8.270 nan 0.000 0.469 96 D N 0.266 120.593 120.400 -0.121 0.000 2.350 96 D HA 0.179 4.819 4.640 -0.000 0.000 0.249 96 D C -0.375 175.829 176.300 -0.160 0.000 1.119 96 D CA -0.015 53.941 54.000 -0.073 0.000 0.886 96 D CB 0.521 41.301 40.800 -0.034 0.000 1.195 96 D HN 0.569 nan 8.370 nan 0.000 0.437 97 Y N 1.170 121.449 120.300 -0.035 0.000 2.449 97 Y HA 0.118 4.668 4.550 -0.000 0.000 0.254 97 Y C 1.353 177.219 175.900 -0.057 0.000 1.140 97 Y CA -0.155 57.932 58.100 -0.022 0.000 1.272 97 Y CB 0.209 38.638 38.460 -0.051 0.000 1.114 97 Y HN 0.354 nan 8.280 nan 0.000 0.525 98 S N 0.204 115.901 115.700 -0.006 0.000 2.655 98 S HA 0.530 5.000 4.470 -0.000 0.000 0.265 98 S C -0.639 173.944 174.600 -0.028 0.000 1.240 98 S CA -0.266 57.812 58.200 -0.203 0.000 0.986 98 S CB 0.814 63.891 63.200 -0.204 0.000 0.985 98 S HN 0.343 nan 8.310 nan 0.000 0.562 99 Y N -2.903 117.475 120.300 0.129 0.000 2.871 99 Y HA 0.593 5.143 4.550 -0.000 0.000 0.331 99 Y C -0.921 175.153 175.900 0.291 0.000 1.378 99 Y CA -1.315 56.885 58.100 0.167 0.000 1.079 99 Y CB 0.651 39.194 38.460 0.138 0.000 1.441 99 Y HN 0.483 nan 8.280 nan 0.000 0.446 100 T N 3.140 117.976 114.554 0.471 0.000 3.149 100 T HA 0.345 4.695 4.350 -0.000 0.000 0.373 100 T C -0.822 173.965 174.700 0.145 0.000 1.364 100 T CA -0.332 61.935 62.100 0.279 0.000 1.110 100 T CB 0.058 69.012 68.868 0.143 0.000 1.127 100 T HN 0.578 nan 8.240 nan 0.000 0.576 101 L N 5.123 126.323 121.223 -0.038 0.000 2.453 101 L HA 0.321 4.661 4.340 -0.000 0.000 0.272 101 L C -2.144 174.553 176.870 -0.289 0.000 1.182 101 L CA -1.628 53.045 54.840 -0.278 0.000 0.858 101 L CB 0.049 41.639 42.059 -0.780 0.000 1.120 101 L HN 0.258 nan 8.230 nan 0.000 0.474 102 P HA 0.011 nan 4.420 nan 0.000 0.264 102 P C 0.031 177.225 177.300 -0.178 0.000 1.183 102 P CA 0.162 63.178 63.100 -0.139 0.000 0.763 102 P CB 0.422 32.064 31.700 -0.096 0.000 0.807 103 K N 2.269 122.586 120.400 -0.139 0.000 2.063 103 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 103 K C 1.720 178.250 176.600 -0.118 0.000 1.048 103 K CA 1.685 57.891 56.287 -0.135 0.000 0.928 103 K CB -0.148 32.298 32.500 -0.090 0.000 0.713 103 K HN 0.256 nan 8.250 nan 0.000 0.442 104 K N 0.578 120.924 120.400 -0.091 0.000 2.089 104 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 104 K C 1.855 178.408 176.600 -0.079 0.000 1.048 104 K CA 1.295 57.539 56.287 -0.073 0.000 0.926 104 K CB -0.326 32.142 32.500 -0.054 0.000 0.714 104 K HN -0.029 nan 8.250 nan 0.000 0.448 105 V N 1.197 121.051 119.914 -0.099 0.000 2.548 105 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 105 V C 2.116 178.138 176.094 -0.119 0.000 1.055 105 V CA 1.433 63.675 62.300 -0.098 0.000 1.065 105 V CB -0.497 31.258 31.823 -0.113 0.000 0.681 105 V HN 0.257 nan 8.190 nan 0.000 0.462 106 R N 0.957 121.352 120.500 -0.176 0.000 2.083 106 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 106 R C 2.258 178.511 176.300 -0.077 0.000 1.137 106 R CA 1.374 57.367 56.100 -0.178 0.000 0.951 106 R CB -0.549 29.608 30.300 -0.240 0.000 0.851 106 R HN 0.502 nan 8.270 nan 0.000 0.434 107 K N 0.620 120.976 120.400 -0.072 0.000 2.025 107 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 107 K C 2.171 178.755 176.600 -0.027 0.000 1.049 107 K CA 0.791 57.048 56.287 -0.050 0.000 0.933 107 K CB 0.003 32.460 32.500 -0.072 0.000 0.714 107 K HN -0.034 nan 8.250 nan 0.000 0.438 108 K N 0.410 120.791 120.400 -0.031 0.000 2.001 108 K HA -0.140 4.180 4.320 -0.000 0.000 0.214 108 K C 2.303 178.912 176.600 0.016 0.000 1.050 108 K CA 1.834 58.114 56.287 -0.011 0.000 0.934 108 K CB -1.043 31.449 32.500 -0.012 0.000 0.718 108 K HN 0.320 nan 8.250 nan 0.000 0.443 109 G N 1.831 110.639 108.800 0.014 0.000 2.469 109 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 109 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 109 G C 1.608 176.546 174.900 0.065 0.000 1.150 109 G CA 0.930 46.053 45.100 0.039 0.000 0.763 109 G HN 0.229 nan 8.290 nan 0.000 0.561 110 L N 1.424 122.690 121.223 0.072 0.000 1.970 110 L HA 0.092 4.432 4.340 -0.000 0.000 0.212 110 L C 3.111 180.083 176.870 0.171 0.000 1.071 110 L CA 2.441 57.355 54.840 0.123 0.000 0.751 110 L CB -0.964 41.179 42.059 0.141 0.000 0.889 110 L HN 0.242 nan 8.230 nan 0.000 0.432 111 A N -0.793 122.121 122.820 0.156 0.000 1.902 111 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 111 A C 2.284 179.946 177.584 0.131 0.000 1.181 111 A CA 2.244 54.391 52.037 0.183 0.000 0.623 111 A CB -0.621 18.415 19.000 0.059 0.000 0.818 111 A HN 0.563 nan 8.150 nan 0.000 0.443 112 M N -0.441 119.209 119.600 0.083 0.000 2.108 112 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 112 M C 2.522 178.865 176.300 0.072 0.000 1.066 112 M CA 1.580 56.921 55.300 0.067 0.000 1.107 112 M CB -0.454 32.180 32.600 0.057 0.000 1.356 112 M HN 0.485 nan 8.290 nan 0.000 0.406 113 A N -0.152 122.713 122.820 0.075 0.000 1.877 113 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 113 A C 2.245 179.860 177.584 0.051 0.000 1.186 113 A CA 1.751 53.825 52.037 0.061 0.000 0.620 113 A CB -1.044 17.992 19.000 0.060 0.000 0.822 113 A HN 0.296 nan 8.150 nan 0.000 0.443 114 V N -0.058 119.890 119.914 0.057 0.000 2.295 114 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 114 V C 3.054 179.194 176.094 0.076 0.000 1.049 114 V CA 1.998 64.317 62.300 0.031 0.000 1.024 114 V CB -1.309 30.510 31.823 -0.008 0.000 0.648 114 V HN 0.616 nan 8.190 nan 0.000 0.447 115 A N 0.202 123.082 122.820 0.099 0.000 1.972 115 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 115 A C 2.004 179.626 177.584 0.063 0.000 1.169 115 A CA 2.220 54.308 52.037 0.085 0.000 0.635 115 A CB -0.658 18.383 19.000 0.067 0.000 0.810 115 A HN 0.681 nan 8.150 nan 0.000 0.446 116 D N -0.789 119.645 120.400 0.057 0.000 2.077 116 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 116 D C 2.109 178.435 176.300 0.044 0.000 0.986 116 D CA 1.563 55.592 54.000 0.049 0.000 0.829 116 D CB -0.147 40.682 40.800 0.048 0.000 0.983 116 D HN 0.222 nan 8.370 nan 0.000 0.453 117 R N 0.164 120.688 120.500 0.040 0.000 2.127 117 R HA 0.007 4.347 4.340 -0.000 0.000 0.238 117 R C 1.989 178.312 176.300 0.038 0.000 1.134 117 R CA 1.665 57.786 56.100 0.035 0.000 0.975 117 R CB -0.840 29.476 30.300 0.027 0.000 0.865 117 R HN 0.277 nan 8.270 nan 0.000 0.447 118 A N 0.113 122.962 122.820 0.048 0.000 1.897 118 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 118 A C 2.198 179.811 177.584 0.048 0.000 1.181 118 A CA 1.337 53.406 52.037 0.053 0.000 0.620 118 A CB -0.542 18.506 19.000 0.080 0.000 0.821 118 A HN 0.387 nan 8.150 nan 0.000 0.443 119 R N 0.146 120.676 120.500 0.050 0.000 2.081 119 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 119 R C 1.832 178.156 176.300 0.039 0.000 1.131 119 R CA 1.822 57.950 56.100 0.048 0.000 0.960 119 R CB -0.318 30.011 30.300 0.048 0.000 0.856 119 R HN 0.650 nan 8.270 nan 0.000 0.436 120 E N -0.845 119.376 120.200 0.034 0.000 2.265 120 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 120 E C 0.437 177.051 176.600 0.023 0.000 0.996 120 E CA 0.690 57.107 56.400 0.028 0.000 0.832 120 E CB 0.007 29.723 29.700 0.026 0.000 0.756 120 E HN 0.650 nan 8.360 nan 0.000 0.491 121 G N 1.239 110.054 108.800 0.025 0.000 2.638 121 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.269 121 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.269 121 G C 0.337 175.245 174.900 0.014 0.000 1.141 121 G CA 0.061 45.171 45.100 0.017 0.000 1.081 121 G HN 0.010 nan 8.290 nan 0.000 0.527 122 K N -0.892 119.520 120.400 0.019 0.000 2.598 122 K HA 0.160 4.480 4.320 -0.000 0.000 0.214 122 K C 0.931 177.545 176.600 0.024 0.000 1.575 122 K CA -0.249 56.051 56.287 0.022 0.000 1.042 122 K CB 0.263 32.781 32.500 0.030 0.000 1.338 122 K HN 0.614 nan 8.250 nan 0.000 0.590 123 L N 3.913 125.150 121.223 0.024 0.000 2.536 123 L HA 0.183 4.523 4.340 -0.000 0.000 0.282 123 L C -0.498 176.370 176.870 -0.003 0.000 1.174 123 L CA -0.230 54.623 54.840 0.023 0.000 0.989 123 L CB -0.491 41.593 42.059 0.042 0.000 1.311 123 L HN -0.061 nan 8.230 nan 0.000 0.455 124 L N 5.903 127.127 121.223 0.003 0.000 2.289 124 L HA 0.422 4.762 4.340 -0.000 0.000 0.285 124 L C -0.706 176.150 176.870 -0.024 0.000 1.049 124 L CA -0.113 54.715 54.840 -0.020 0.000 0.804 124 L CB 1.123 43.177 42.059 -0.009 0.000 1.195 124 L HN 0.489 nan 8.230 nan 0.000 0.428 125 L N 7.159 128.332 121.223 -0.084 0.000 2.352 125 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 125 L C 0.157 177.009 176.870 -0.030 0.000 1.109 125 L CA -0.816 53.964 54.840 -0.100 0.000 0.952 125 L CB 0.660 42.550 42.059 -0.282 0.000 1.314 125 L HN 0.599 nan 8.230 nan 0.000 0.427 126 V N -0.258 119.686 119.914 0.049 0.000 3.489 126 V HA 0.433 4.553 4.120 -0.000 0.000 0.297 126 V C 0.433 176.575 176.094 0.081 0.000 1.071 126 V CA 0.060 62.397 62.300 0.061 0.000 1.074 126 V CB 1.784 33.682 31.823 0.126 0.000 1.188 126 V HN 0.749 nan 8.190 nan 0.000 0.458 127 E N 0.085 120.309 120.200 0.041 0.000 2.349 127 E HA 0.288 4.638 4.350 -0.000 0.000 0.230 127 E C 0.626 177.279 176.600 0.090 0.000 1.073 127 E CA 0.404 56.870 56.400 0.111 0.000 1.635 127 E CB -0.433 29.318 29.700 0.085 0.000 3.361 127 E HN 1.282 nan 8.360 nan 0.000 1.066 128 A N 1.219 124.052 122.820 0.022 0.000 2.492 128 A HA 0.487 4.807 4.320 -0.000 0.000 0.254 128 A C -0.858 176.668 177.584 -0.097 0.000 1.091 128 A CA 0.348 52.425 52.037 0.067 0.000 0.768 128 A CB -0.395 18.676 19.000 0.118 0.000 1.028 128 A HN 0.212 nan 8.150 nan 0.000 0.498 129 F N 2.172 122.127 119.950 0.009 0.000 2.824 129 F HA 0.427 4.954 4.527 -0.000 0.000 0.375 129 F C 1.107 176.812 175.800 -0.159 0.000 1.190 129 F CA -0.025 57.787 58.000 -0.313 0.000 1.180 129 F CB 1.330 40.121 39.000 -0.348 0.000 1.477 129 F HN 0.705 nan 8.300 nan 0.000 0.542 130 A N 2.026 124.900 122.820 0.091 0.000 2.125 130 A HA 0.081 4.401 4.320 -0.000 0.000 0.219 130 A C 1.785 179.426 177.584 0.095 0.000 1.156 130 A CA 0.926 53.047 52.037 0.140 0.000 0.671 130 A CB -0.778 18.356 19.000 0.223 0.000 0.794 130 A HN 0.723 nan 8.150 nan 0.000 0.459 131 G N 0.578 109.409 108.800 0.050 0.000 2.624 131 G HA2 0.300 4.260 3.960 -0.000 0.000 0.292 131 G HA3 0.300 4.260 3.960 -0.000 0.000 0.292 131 G C 1.008 175.920 174.900 0.019 0.000 0.777 131 G CA 0.326 45.459 45.100 0.055 0.000 1.883 131 G HN 0.746 nan 8.290 nan 0.000 0.505 132 V N 0.325 120.257 119.914 0.030 0.000 2.343 132 V HA -0.023 4.097 4.120 -0.000 0.000 0.247 132 V C 0.908 176.995 176.094 -0.011 0.000 1.051 132 V CA 1.018 63.325 62.300 0.012 0.000 1.036 132 V CB -0.540 31.296 31.823 0.022 0.000 0.654 132 V HN 0.455 nan 8.190 nan 0.000 0.451 133 N N -0.270 118.427 118.700 -0.005 0.000 2.761 133 N HA 0.484 5.224 4.740 -0.000 0.000 0.283 133 N C 0.251 175.747 175.510 -0.023 0.000 1.377 133 N CA 0.092 53.131 53.050 -0.019 0.000 0.791 133 N CB 1.397 39.879 38.487 -0.008 0.000 1.540 133 N HN 0.298 nan 8.380 nan 0.000 0.539 134 G N 0.511 109.291 108.800 -0.034 0.000 2.909 134 G HA2 0.139 4.099 3.960 -0.000 0.000 0.269 134 G HA3 0.139 4.099 3.960 -0.000 0.000 0.269 134 G C -0.028 174.862 174.900 -0.016 0.000 0.726 134 G CA 0.602 45.677 45.100 -0.041 0.000 2.082 134 G HN 0.125 nan 8.290 nan 0.000 0.588 135 K N 0.581 120.986 120.400 0.008 0.000 2.507 135 K HA 0.370 4.690 4.320 -0.000 0.000 0.252 135 K C 1.451 178.093 176.600 0.070 0.000 0.943 135 K CA -0.444 55.863 56.287 0.034 0.000 0.808 135 K CB 1.182 33.708 32.500 0.042 0.000 1.142 135 K HN 0.155 nan 8.250 nan 0.000 0.426 136 T N 0.343 114.938 114.554 0.067 0.000 2.759 136 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 136 T C 1.318 176.130 174.700 0.186 0.000 1.042 136 T CA 1.135 63.304 62.100 0.115 0.000 1.140 136 T CB -0.110 68.808 68.868 0.083 0.000 0.864 136 T HN 0.535 nan 8.240 nan 0.000 0.455 137 K N 1.236 121.719 120.400 0.138 0.000 2.044 137 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 137 K C 2.565 179.264 176.600 0.166 0.000 1.049 137 K CA 2.008 58.378 56.287 0.138 0.000 0.927 137 K CB -0.227 32.331 32.500 0.096 0.000 0.713 137 K HN 0.602 nan 8.250 nan 0.000 0.443 138 E N 0.082 120.380 120.200 0.164 0.000 2.038 138 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 138 E C 1.925 178.685 176.600 0.267 0.000 1.000 138 E CA 1.368 57.876 56.400 0.180 0.000 0.803 138 E CB -0.255 29.531 29.700 0.144 0.000 0.750 138 E HN 0.254 nan 8.360 nan 0.000 0.448 139 F N 1.363 121.406 119.950 0.156 0.000 2.134 139 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 139 F C 2.127 178.119 175.800 0.321 0.000 1.097 139 F CA 0.879 59.020 58.000 0.234 0.000 1.264 139 F CB -0.119 38.957 39.000 0.127 0.000 1.001 139 F HN -0.023 nan 8.300 nan 0.000 0.479 140 L N 0.495 121.934 121.223 0.361 0.000 2.131 140 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 140 L C 2.374 179.326 176.870 0.137 0.000 1.092 140 L CA 1.951 56.958 54.840 0.277 0.000 0.759 140 L CB -1.306 40.924 42.059 0.286 0.000 0.903 140 L HN 0.222 nan 8.230 nan 0.000 0.435 141 A N -1.903 120.998 122.820 0.134 0.000 1.898 141 A HA -0.215 4.105 4.320 -0.000 0.000 0.214 141 A C 2.115 179.733 177.584 0.057 0.000 1.183 141 A CA 1.086 53.173 52.037 0.084 0.000 0.622 141 A CB -1.234 17.825 19.000 0.097 0.000 0.824 141 A HN 0.662 nan 8.150 nan 0.000 0.444 142 W N 0.899 122.136 121.300 -0.105 0.000 2.358 142 W HA -0.094 4.566 4.660 -0.000 0.000 0.303 142 W C 2.277 178.647 176.519 -0.249 0.000 1.208 142 W CA 2.169 59.419 57.345 -0.160 0.000 1.274 142 W CB -0.075 29.303 29.460 -0.138 0.000 1.138 142 W HN 0.317 nan 8.180 nan 0.000 0.515 143 A N 0.509 123.185 122.820 -0.239 0.000 1.969 143 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 143 A C 2.037 179.455 177.584 -0.277 0.000 1.169 143 A CA 1.841 53.634 52.037 -0.408 0.000 0.635 143 A CB -0.929 17.903 19.000 -0.281 0.000 0.810 143 A HN 0.409 nan 8.150 nan 0.000 0.445 144 K N 0.037 120.343 120.400 -0.158 0.000 2.032 144 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 144 K C 1.657 178.145 176.600 -0.186 0.000 1.048 144 K CA 1.839 58.052 56.287 -0.123 0.000 0.927 144 K CB -0.203 32.260 32.500 -0.062 0.000 0.712 144 K HN 0.590 nan 8.250 nan 0.000 0.441 145 E N -0.594 119.463 120.200 -0.239 0.000 2.427 145 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 145 E C 1.433 177.808 176.600 -0.375 0.000 1.028 145 E CA 0.418 56.664 56.400 -0.258 0.000 0.864 145 E CB 0.226 29.795 29.700 -0.219 0.000 0.813 145 E HN 0.405 nan 8.360 nan 0.000 0.514 146 A N 0.357 122.848 122.820 -0.548 0.000 2.169 146 A HA 0.213 4.533 4.320 -0.000 0.000 0.212 146 A C 1.736 179.106 177.584 -0.355 0.000 1.153 146 A CA 0.859 52.514 52.037 -0.637 0.000 0.756 146 A CB -0.104 18.223 19.000 -1.121 0.000 0.813 146 A HN 0.312 nan 8.150 nan 0.000 0.471 147 G N -1.332 107.315 108.800 -0.255 0.000 2.144 147 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 147 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 147 G C 0.004 174.836 174.900 -0.112 0.000 0.988 147 G CA 0.098 45.102 45.100 -0.160 0.000 0.659 147 G HN 0.495 nan 8.290 nan 0.000 0.522 148 L N 2.129 123.292 121.223 -0.100 0.000 2.407 148 L HA 0.321 4.661 4.340 -0.000 0.000 0.261 148 L C 1.123 177.943 176.870 -0.083 0.000 1.108 148 L CA -0.370 54.483 54.840 0.022 0.000 0.995 148 L CB 0.694 42.900 42.059 0.244 0.000 1.349 148 L HN 0.256 nan 8.230 nan 0.000 0.423 149 D N 0.805 121.084 120.400 -0.202 0.000 2.371 149 D HA -0.063 4.577 4.640 -0.000 0.000 0.221 149 D C 1.388 177.336 176.300 -0.587 0.000 0.986 149 D CA 0.830 54.660 54.000 -0.283 0.000 0.899 149 D CB 0.394 41.072 40.800 -0.203 0.000 0.902 149 D HN 0.614 nan 8.370 nan 0.000 0.530 150 G N -0.222 107.936 108.800 -1.070 0.000 2.175 150 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 150 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 150 G C 0.975 175.342 174.900 -0.888 0.000 0.982 150 G CA 0.328 44.201 45.100 -2.045 0.000 0.641 150 G HN 0.340 nan 8.290 nan 0.000 0.527 151 S N 0.393 115.817 115.700 -0.459 0.000 2.701 151 S HA 0.319 4.789 4.470 -0.000 0.000 0.220 151 S C 0.458 175.001 174.600 -0.096 0.000 0.954 151 S CA 0.773 58.841 58.200 -0.220 0.000 0.936 151 S CB 0.151 63.258 63.200 -0.156 0.000 0.777 151 S HN 0.708 nan 8.310 nan 0.000 0.518 152 E N 1.144 121.320 120.200 -0.039 0.000 2.291 152 E HA 0.229 4.579 4.350 -0.000 0.000 0.276 152 E C -0.886 175.898 176.600 0.307 0.000 0.896 152 E CA -0.476 55.987 56.400 0.106 0.000 0.774 152 E CB 1.835 31.589 29.700 0.091 0.000 1.227 152 E HN 0.244 nan 8.360 nan 0.000 0.413 153 S N 0.908 116.754 115.700 0.244 0.000 2.572 153 S HA 0.422 4.892 4.470 -0.000 0.000 0.279 153 S C 0.127 174.852 174.600 0.208 0.000 1.341 153 S CA -0.540 57.815 58.200 0.259 0.000 1.043 153 S CB 0.699 63.983 63.200 0.139 0.000 0.887 153 S HN 0.251 nan 8.310 nan 0.000 0.516 154 V N 2.656 122.665 119.914 0.159 0.000 2.888 154 V HA 0.421 4.541 4.120 -0.000 0.000 0.309 154 V C -0.813 175.302 176.094 0.035 0.000 1.114 154 V CA -0.917 61.449 62.300 0.111 0.000 0.940 154 V CB 1.795 33.716 31.823 0.164 0.000 1.021 154 V HN 0.870 nan 8.190 nan 0.000 0.426 155 L N 4.758 126.003 121.223 0.036 0.000 2.352 155 L HA 0.511 4.851 4.340 -0.000 0.000 0.272 155 L C -0.325 176.563 176.870 0.030 0.000 1.109 155 L CA -0.279 54.567 54.840 0.010 0.000 0.952 155 L CB 0.485 42.545 42.059 0.002 0.000 1.314 155 L HN 0.664 nan 8.230 nan 0.000 0.427 156 L N 5.634 126.868 121.223 0.019 0.000 2.623 156 L HA 0.217 4.557 4.340 -0.000 0.000 0.281 156 L C -0.508 176.376 176.870 0.024 0.000 1.150 156 L CA 0.501 55.377 54.840 0.059 0.000 0.965 156 L CB 0.178 42.255 42.059 0.030 0.000 1.303 156 L HN 0.297 nan 8.230 nan 0.000 0.467 157 V N 4.775 124.721 119.914 0.054 0.000 2.432 157 V HA 0.607 4.727 4.120 -0.000 0.000 0.275 157 V C 0.459 176.582 176.094 0.049 0.000 1.043 157 V CA -0.144 62.176 62.300 0.034 0.000 0.925 157 V CB 1.080 32.924 31.823 0.035 0.000 0.985 157 V HN 0.852 nan 8.190 nan 0.000 0.466 158 T N 2.712 117.263 114.554 -0.005 0.000 2.886 158 T HA 0.500 4.850 4.350 -0.000 0.000 0.330 158 T C 0.841 175.500 174.700 -0.068 0.000 1.488 158 T CA 0.249 62.325 62.100 -0.040 0.000 1.054 158 T CB 1.703 70.478 68.868 -0.155 0.000 1.348 158 T HN 0.702 nan 8.240 nan 0.000 0.489 159 G N 1.786 110.547 108.800 -0.063 0.000 2.603 159 G HA2 0.104 4.064 3.960 -0.000 0.000 0.214 159 G HA3 0.104 4.064 3.960 -0.000 0.000 0.214 159 G C 0.578 175.419 174.900 -0.099 0.000 1.140 159 G CA -0.135 44.930 45.100 -0.058 0.000 0.800 159 G HN 0.794 nan 8.290 nan 0.000 0.533 160 N N 0.585 119.186 118.700 -0.164 0.000 2.470 160 N HA 0.083 4.823 4.740 -0.000 0.000 0.268 160 N C 0.631 176.025 175.510 -0.192 0.000 1.136 160 N CA -0.126 52.809 53.050 -0.191 0.000 0.961 160 N CB 0.773 39.092 38.487 -0.281 0.000 1.067 160 N HN 0.176 nan 8.380 nan 0.000 0.468 161 E N 2.650 122.764 120.200 -0.143 0.000 2.427 161 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 161 E C 1.110 177.624 176.600 -0.144 0.000 1.028 161 E CA 0.429 56.752 56.400 -0.129 0.000 0.864 161 E CB 0.255 29.899 29.700 -0.093 0.000 0.813 161 E HN 0.615 nan 8.360 nan 0.000 0.514 162 L N -0.187 120.941 121.223 -0.160 0.000 2.131 162 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 162 L C 2.167 178.915 176.870 -0.202 0.000 1.087 162 L CA 0.967 55.715 54.840 -0.153 0.000 0.767 162 L CB -0.434 41.546 42.059 -0.131 0.000 0.917 162 L HN 0.011 nan 8.230 nan 0.000 0.441 163 V N -0.757 118.977 119.914 -0.300 0.000 2.392 163 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 163 V C 2.731 178.631 176.094 -0.324 0.000 1.059 163 V CA 1.332 63.404 62.300 -0.380 0.000 1.051 163 V CB -0.636 30.802 31.823 -0.643 0.000 0.658 163 V HN 0.315 nan 8.190 nan 0.000 0.455 164 R N 0.507 120.849 120.500 -0.265 0.000 2.103 164 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 164 R C 2.486 178.648 176.300 -0.230 0.000 1.132 164 R CA 1.590 57.551 56.100 -0.231 0.000 0.925 164 R CB -0.681 29.518 30.300 -0.168 0.000 0.842 164 R HN 0.388 nan 8.270 nan 0.000 0.430 165 R N 0.238 120.631 120.500 -0.178 0.000 2.140 165 R HA -0.210 4.130 4.340 -0.000 0.000 0.250 165 R C 2.056 178.255 176.300 -0.169 0.000 1.150 165 R CA 1.708 57.722 56.100 -0.143 0.000 0.966 165 R CB -1.057 29.181 30.300 -0.104 0.000 0.869 165 R HN 0.352 nan 8.270 nan 0.000 0.445 166 A N 1.533 124.222 122.820 -0.217 0.000 1.821 166 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 166 A C 2.307 179.627 177.584 -0.440 0.000 1.216 166 A CA 1.796 53.684 52.037 -0.247 0.000 0.615 166 A CB -0.924 17.951 19.000 -0.209 0.000 0.862 166 A HN 0.383 nan 8.150 nan 0.000 0.450 167 A N -1.043 121.281 122.820 -0.827 0.000 2.239 167 A HA 0.033 4.353 4.320 -0.000 0.000 0.209 167 A C 1.980 179.300 177.584 -0.440 0.000 1.171 167 A CA 1.154 52.684 52.037 -0.846 0.000 0.768 167 A CB -0.598 17.746 19.000 -1.094 0.000 0.790 167 A HN 0.590 nan 8.150 nan 0.000 0.478 168 R N 0.318 120.628 120.500 -0.317 0.000 2.096 168 R HA -0.172 4.168 4.340 -0.000 0.000 0.229 168 R C 2.142 178.348 176.300 -0.156 0.000 1.134 168 R CA 1.823 57.801 56.100 -0.203 0.000 0.917 168 R CB -0.325 29.881 30.300 -0.156 0.000 0.832 168 R HN 0.564 nan 8.270 nan 0.000 0.430 169 N N 0.761 119.386 118.700 -0.125 0.000 2.331 169 N HA -0.127 4.613 4.740 -0.000 0.000 0.180 169 N C -0.012 175.454 175.510 -0.073 0.000 1.019 169 N CA 0.176 53.181 53.050 -0.076 0.000 0.881 169 N CB -0.218 38.243 38.487 -0.043 0.000 0.972 169 N HN 0.068 nan 8.380 nan 0.000 0.435 170 L N 3.497 124.647 121.223 -0.122 0.000 2.660 170 L HA 0.029 4.369 4.340 -0.000 0.000 0.272 170 L C -1.264 175.519 176.870 -0.144 0.000 1.194 170 L CA -0.497 54.267 54.840 -0.126 0.000 0.945 170 L CB 0.388 42.282 42.059 -0.275 0.000 1.212 170 L HN 0.088 nan 8.230 nan 0.000 0.490 171 P HA -0.183 nan 4.420 nan 0.000 0.214 171 P C 1.217 178.555 177.300 0.065 0.000 1.162 171 P CA 1.574 64.708 63.100 0.058 0.000 0.879 171 P CB -0.426 31.365 31.700 0.152 0.000 0.786 172 W N 0.552 121.878 121.300 0.043 0.000 2.848 172 W HA 0.255 4.915 4.660 -0.000 0.000 0.241 172 W C -0.722 175.833 176.519 0.059 0.000 1.289 172 W CA 0.006 57.380 57.345 0.049 0.000 1.396 172 W CB -1.107 28.388 29.460 0.059 0.000 1.138 172 W HN -0.302 nan 8.180 nan 0.000 0.677 173 V N 2.276 121.948 119.914 -0.404 0.000 2.841 173 V HA 0.366 4.486 4.120 -0.000 0.000 0.310 173 V C -0.144 175.804 176.094 -0.244 0.000 1.090 173 V CA -1.202 60.867 62.300 -0.385 0.000 0.930 173 V CB 1.745 33.172 31.823 -0.661 0.000 1.014 173 V HN -0.110 nan 8.190 nan 0.000 0.425 174 V N 0.415 120.237 119.914 -0.153 0.000 2.384 174 V HA 0.635 4.755 4.120 -0.000 0.000 0.287 174 V C 0.209 176.231 176.094 -0.120 0.000 1.020 174 V CA -0.323 61.906 62.300 -0.117 0.000 0.850 174 V CB 1.107 32.893 31.823 -0.062 0.000 0.987 174 V HN 0.884 nan 8.190 nan 0.000 0.436 175 T N 4.517 118.985 114.554 -0.143 0.000 2.802 175 T HA 0.563 4.913 4.350 -0.000 0.000 0.305 175 T C -0.725 173.924 174.700 -0.085 0.000 1.053 175 T CA 0.294 62.312 62.100 -0.138 0.000 1.058 175 T CB 0.662 69.433 68.868 -0.162 0.000 0.988 175 T HN 0.934 nan 8.240 nan 0.000 0.539 176 L N 2.216 123.396 121.223 -0.072 0.000 2.643 176 L HA 0.650 4.990 4.340 -0.000 0.000 0.257 176 L C -0.440 176.408 176.870 -0.037 0.000 0.922 176 L CA -0.294 54.520 54.840 -0.043 0.000 0.909 176 L CB 1.151 43.197 42.059 -0.022 0.000 1.424 176 L HN 0.860 nan 8.230 nan 0.000 0.422 177 A N 5.581 128.384 122.820 -0.028 0.000 2.327 177 A HA 0.664 4.984 4.320 -0.000 0.000 0.255 177 A C -1.906 175.680 177.584 0.003 0.000 1.099 177 A CA -0.485 51.539 52.037 -0.021 0.000 0.801 177 A CB -0.363 18.626 19.000 -0.019 0.000 1.062 177 A HN 0.697 nan 8.150 nan 0.000 0.496 178 P HA -0.168 nan 4.420 nan 0.000 0.213 178 P C 0.610 177.941 177.300 0.050 0.000 1.170 178 P CA 1.667 64.791 63.100 0.041 0.000 0.898 178 P CB -0.015 31.712 31.700 0.046 0.000 0.787 179 E N -0.100 120.123 120.200 0.039 0.000 2.268 179 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 179 E C 2.228 178.856 176.600 0.047 0.000 0.995 179 E CA 1.178 57.605 56.400 0.044 0.000 0.836 179 E CB -1.495 28.222 29.700 0.028 0.000 0.763 179 E HN 0.316 nan 8.360 nan 0.000 0.491 180 G N 0.779 109.599 108.800 0.034 0.000 2.653 180 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.212 180 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.212 180 G C 0.357 175.285 174.900 0.047 0.000 1.138 180 G CA -0.190 44.929 45.100 0.032 0.000 0.782 180 G HN 0.179 nan 8.290 nan 0.000 0.535 181 L N 1.758 123.015 121.223 0.057 0.000 2.660 181 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 181 L C -0.137 176.786 176.870 0.088 0.000 1.194 181 L CA -0.049 54.828 54.840 0.062 0.000 0.945 181 L CB -0.149 41.958 42.059 0.080 0.000 1.212 181 L HN 0.438 nan 8.230 nan 0.000 0.490 182 N N 0.852 119.605 118.700 0.089 0.000 2.287 182 N HA 0.275 5.015 4.740 -0.000 0.000 0.289 182 N C 0.361 175.947 175.510 0.128 0.000 1.066 182 N CA -0.896 52.230 53.050 0.125 0.000 0.841 182 N CB 1.559 40.129 38.487 0.138 0.000 1.599 182 N HN 0.143 nan 8.380 nan 0.000 0.476 183 V N -0.606 119.393 119.914 0.141 0.000 2.546 183 V HA -0.257 3.863 4.120 -0.000 0.000 0.254 183 V C 1.754 177.928 176.094 0.134 0.000 1.076 183 V CA 1.389 63.762 62.300 0.121 0.000 1.087 183 V CB -1.272 30.624 31.823 0.122 0.000 0.674 183 V HN 0.755 nan 8.190 nan 0.000 0.470 184 Y N 2.757 123.084 120.300 0.045 0.000 2.070 184 Y HA -0.183 4.367 4.550 -0.000 0.000 0.280 184 Y C 2.163 178.077 175.900 0.024 0.000 1.148 184 Y CA 2.439 60.556 58.100 0.029 0.000 1.125 184 Y CB -0.666 37.799 38.460 0.008 0.000 0.975 184 Y HN 0.348 nan 8.280 nan 0.000 0.492 185 D N -0.106 120.302 120.400 0.013 0.000 2.264 185 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 185 D C 2.141 178.398 176.300 -0.073 0.000 0.966 185 D CA 0.964 54.915 54.000 -0.083 0.000 0.864 185 D CB -0.075 40.743 40.800 0.029 0.000 0.933 185 D HN 0.310 nan 8.370 nan 0.000 0.499 186 I N 0.323 120.876 120.570 -0.029 0.000 2.110 186 I HA -0.159 4.011 4.170 -0.000 0.000 0.236 186 I C 2.201 178.298 176.117 -0.034 0.000 1.068 186 I CA 0.854 62.142 61.300 -0.019 0.000 1.333 186 I CB -1.106 36.898 38.000 0.007 0.000 1.054 186 I HN -0.052 nan 8.210 nan 0.000 0.402 187 V N 1.118 121.012 119.914 -0.034 0.000 3.241 187 V HA -0.147 3.973 4.120 -0.000 0.000 0.269 187 V C 2.548 178.591 176.094 -0.086 0.000 1.151 187 V CA 1.065 63.346 62.300 -0.031 0.000 1.158 187 V CB -1.142 30.683 31.823 0.005 0.000 0.764 187 V HN 0.397 nan 8.190 nan 0.000 0.508 188 R N 1.192 121.592 120.500 -0.168 0.000 2.073 188 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 188 R C 1.377 177.616 176.300 -0.103 0.000 1.120 188 R CA 1.440 57.404 56.100 -0.227 0.000 0.967 188 R CB -0.055 30.011 30.300 -0.389 0.000 0.862 188 R HN 0.659 nan 8.270 nan 0.000 0.436 189 T N -2.218 112.300 114.554 -0.060 0.000 2.902 189 T HA 0.205 4.555 4.350 -0.000 0.000 0.280 189 T C 0.644 175.353 174.700 0.016 0.000 0.992 189 T CA -0.791 61.306 62.100 -0.006 0.000 1.015 189 T CB 1.789 70.663 68.868 0.011 0.000 1.044 189 T HN 0.182 nan 8.240 nan 0.000 0.520 190 E N -0.021 120.206 120.200 0.045 0.000 2.140 190 E HA 0.103 4.453 4.350 -0.000 0.000 0.191 190 E C 0.838 177.471 176.600 0.054 0.000 0.973 190 E CA 0.374 56.802 56.400 0.047 0.000 0.829 190 E CB 0.318 30.051 29.700 0.056 0.000 0.781 190 E HN 0.430 nan 8.360 nan 0.000 0.466 191 R N 0.651 121.197 120.500 0.077 0.000 2.732 191 R HA 0.565 4.905 4.340 -0.000 0.000 0.278 191 R C -1.064 175.279 176.300 0.071 0.000 0.976 191 R CA -0.614 55.534 56.100 0.081 0.000 0.963 191 R CB 1.722 32.094 30.300 0.120 0.000 1.150 191 R HN -0.013 nan 8.270 nan 0.000 0.478 192 L N 2.458 123.718 121.223 0.062 0.000 2.406 192 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 192 L C -1.622 175.291 176.870 0.072 0.000 0.980 192 L CA -0.792 54.081 54.840 0.054 0.000 0.831 192 L CB 1.918 43.992 42.059 0.025 0.000 1.253 192 L HN 0.334 nan 8.230 nan 0.000 0.406 193 V N 6.156 126.131 119.914 0.102 0.000 2.482 193 V HA 0.516 4.636 4.120 -0.000 0.000 0.295 193 V C -0.221 175.967 176.094 0.158 0.000 1.026 193 V CA -0.404 61.980 62.300 0.140 0.000 0.856 193 V CB 1.721 33.672 31.823 0.213 0.000 1.001 193 V HN 0.843 nan 8.190 nan 0.000 0.424 194 M N 1.750 121.441 119.600 0.151 0.000 2.457 194 M HA 0.736 5.216 4.480 -0.000 0.000 0.300 194 M C -0.828 175.596 176.300 0.207 0.000 1.141 194 M CA -0.704 54.698 55.300 0.171 0.000 0.901 194 M CB 1.975 34.661 32.600 0.143 0.000 1.687 194 M HN 0.519 nan 8.290 nan 0.000 0.449 195 D N 2.059 122.600 120.400 0.234 0.000 2.472 195 D HA 0.101 4.741 4.640 -0.000 0.000 0.237 195 D C 0.616 177.055 176.300 0.231 0.000 1.141 195 D CA 0.097 54.248 54.000 0.251 0.000 0.875 195 D CB 0.889 41.819 40.800 0.216 0.000 1.192 195 D HN 0.786 nan 8.370 nan 0.000 0.450 196 L N 2.140 123.480 121.223 0.195 0.000 2.042 196 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 196 L C 2.092 179.121 176.870 0.264 0.000 1.076 196 L CA 1.461 56.424 54.840 0.204 0.000 0.749 196 L CB -0.528 41.603 42.059 0.119 0.000 0.893 196 L HN 0.633 nan 8.230 nan 0.000 0.432 197 D N 0.405 120.920 120.400 0.193 0.000 2.144 197 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 197 D C 2.073 178.477 176.300 0.173 0.000 0.984 197 D CA 1.468 55.564 54.000 0.160 0.000 0.834 197 D CB 0.319 41.184 40.800 0.108 0.000 0.955 197 D HN 0.307 nan 8.370 nan 0.000 0.465 198 A N -0.457 122.474 122.820 0.185 0.000 2.014 198 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 198 A C 2.052 179.792 177.584 0.261 0.000 1.163 198 A CA 0.838 52.980 52.037 0.176 0.000 0.652 198 A CB -1.162 17.923 19.000 0.142 0.000 0.808 198 A HN 0.462 nan 8.150 nan 0.000 0.449 199 W N 0.810 122.191 121.300 0.134 0.000 2.436 199 W HA -0.065 4.595 4.660 -0.000 0.000 0.284 199 W C 2.061 178.716 176.519 0.227 0.000 1.225 199 W CA 1.433 58.904 57.345 0.209 0.000 1.271 199 W CB 0.102 29.657 29.460 0.158 0.000 1.114 199 W HN 0.539 nan 8.180 nan 0.000 0.559 200 E N -0.362 120.023 120.200 0.308 0.000 2.047 200 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 200 E C 2.109 178.725 176.600 0.026 0.000 0.987 200 E CA 1.703 58.192 56.400 0.148 0.000 0.799 200 E CB -0.503 29.290 29.700 0.155 0.000 0.752 200 E HN 0.115 nan 8.360 nan 0.000 0.449 201 V N 0.498 120.450 119.914 0.063 0.000 2.515 201 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 201 V C 1.916 178.012 176.094 0.002 0.000 1.058 201 V CA 1.714 64.029 62.300 0.025 0.000 1.064 201 V CB -0.595 31.258 31.823 0.050 0.000 0.675 201 V HN 0.471 nan 8.190 nan 0.000 0.461 202 F N 0.658 120.527 119.950 -0.135 0.000 2.234 202 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 202 F C 2.275 177.882 175.800 -0.323 0.000 1.087 202 F CA 1.740 59.609 58.000 -0.218 0.000 1.340 202 F CB -0.247 38.590 39.000 -0.273 0.000 1.031 202 F HN 0.185 nan 8.300 nan 0.000 0.500 203 Q N 0.382 119.850 119.800 -0.553 0.000 2.230 203 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 203 Q C 2.038 177.804 176.000 -0.390 0.000 0.963 203 Q CA 0.981 56.407 55.803 -0.628 0.000 0.866 203 Q CB -0.838 27.623 28.738 -0.461 0.000 0.931 203 Q HN 0.486 nan 8.270 nan 0.000 0.452 204 N N 1.536 120.088 118.700 -0.247 0.000 2.084 204 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 204 N C 1.628 177.027 175.510 -0.185 0.000 1.030 204 N CA 1.171 54.123 53.050 -0.163 0.000 0.849 204 N CB 0.100 38.533 38.487 -0.091 0.000 1.012 204 N HN 0.196 nan 8.380 nan 0.000 0.423 205 R N -0.045 120.325 120.500 -0.217 0.000 2.075 205 R HA 0.100 4.440 4.340 -0.000 0.000 0.232 205 R C 0.547 176.688 176.300 -0.265 0.000 1.126 205 R CA 1.227 57.209 56.100 -0.197 0.000 0.963 205 R CB -0.107 30.102 30.300 -0.151 0.000 0.858 205 R HN 0.391 nan 8.270 nan 0.000 0.435 206 I N -3.723 116.577 120.570 -0.451 0.000 2.685 206 I HA 0.705 4.875 4.170 -0.000 0.000 0.289 206 I C -0.645 175.092 176.117 -0.633 0.000 1.292 206 I CA -1.021 60.005 61.300 -0.458 0.000 1.050 206 I CB 2.560 40.317 38.000 -0.404 0.000 1.301 206 I HN 0.134 nan 8.210 nan 0.000 0.425 207 G N 0.000 108.557 108.800 -0.405 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 207 G CA 0.000 44.878 45.100 -0.370 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925