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 3i8i_1_F DATA FIRST_RESID 6 DATA SEQUENCE VYQIPVLSPS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.670 176.094 -0.707 0.000 1.182 6 V CA 0.000 62.064 62.300 -0.393 0.000 1.235 6 V CB 0.000 31.734 31.823 -0.148 0.000 1.184 7 Y N 1.209 121.553 120.300 0.073 0.000 2.710 7 Y HA 0.213 4.763 4.550 -0.000 0.000 0.278 7 Y C 1.470 177.390 175.900 0.034 0.000 1.014 7 Y CA -0.671 57.469 58.100 0.066 0.000 1.227 7 Y CB 0.030 38.523 38.460 0.054 0.000 1.408 7 Y HN 0.609 nan 8.280 nan 0.000 0.580 8 Q N 1.936 121.849 119.800 0.188 0.000 2.362 8 Q HA 0.087 4.427 4.340 -0.000 0.000 0.215 8 Q C 0.274 176.298 176.000 0.041 0.000 0.944 8 Q CA 0.385 56.248 55.803 0.100 0.000 0.964 8 Q CB -0.183 28.606 28.738 0.085 0.000 0.998 8 Q HN 0.592 nan 8.270 nan 0.000 0.488 9 I N 2.625 123.206 120.570 0.020 0.000 2.379 9 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 9 I C -2.334 173.727 176.117 -0.094 0.000 1.063 9 I CA -2.696 58.570 61.300 -0.058 0.000 1.351 9 I CB 1.102 39.025 38.000 -0.128 0.000 1.410 9 I HN 0.040 nan 8.210 nan 0.000 0.505 10 P HA 0.109 nan 4.420 nan 0.000 0.282 10 P C -0.794 176.438 177.300 -0.113 0.000 1.274 10 P CA -0.073 62.977 63.100 -0.082 0.000 0.770 10 P CB 1.391 33.056 31.700 -0.058 0.000 0.867 11 V N 5.272 125.119 119.914 -0.111 0.000 2.539 11 V HA 0.256 4.376 4.120 -0.000 0.000 0.292 11 V C 0.506 176.548 176.094 -0.088 0.000 1.045 11 V CA -0.607 61.622 62.300 -0.119 0.000 0.945 11 V CB 1.495 33.247 31.823 -0.119 0.000 0.993 11 V HN 0.400 nan 8.190 nan 0.000 0.464 12 L N 3.981 125.153 121.223 -0.085 0.000 2.324 12 L HA 0.557 4.897 4.340 -0.000 0.000 0.274 12 L C -0.008 176.824 176.870 -0.063 0.000 1.012 12 L CA 0.690 55.485 54.840 -0.075 0.000 0.859 12 L CB 1.351 43.362 42.059 -0.081 0.000 1.224 12 L HN 0.724 nan 8.230 nan 0.000 0.429 13 S N 3.979 119.648 115.700 -0.051 0.000 2.568 13 S HA 0.597 5.067 4.470 -0.000 0.000 0.302 13 S C -1.888 172.697 174.600 -0.025 0.000 1.082 13 S CA -1.432 56.746 58.200 -0.036 0.000 1.009 13 S CB 1.649 64.831 63.200 -0.031 0.000 1.069 13 S HN 0.418 nan 8.310 nan 0.000 0.500 14 P HA -0.101 nan 4.420 nan 0.000 0.218 14 P C 1.074 178.368 177.300 -0.010 0.000 1.146 14 P CA 1.122 64.220 63.100 -0.003 0.000 0.813 14 P CB 0.017 31.723 31.700 0.010 0.000 0.778 15 S N -2.406 113.287 115.700 -0.012 0.000 2.561 15 S HA 0.333 4.803 4.470 -0.000 0.000 0.225 15 S C 1.128 175.717 174.600 -0.018 0.000 0.977 15 S CA 0.413 58.606 58.200 -0.012 0.000 0.926 15 S CB -0.507 62.687 63.200 -0.010 0.000 0.769 15 S HN 0.350 nan 8.310 nan 0.000 0.533 16 G N 1.004 109.789 108.800 -0.026 0.000 2.340 16 G HA2 0.198 4.158 3.960 -0.000 0.000 0.282 16 G HA3 0.198 4.158 3.960 -0.000 0.000 0.282 16 G C -1.677 173.199 174.900 -0.040 0.000 1.312 16 G CA -1.304 43.777 45.100 -0.032 0.000 0.942 16 G HN 0.213 nan 8.290 nan 0.000 0.495 17 R N 0.960 121.434 120.500 -0.042 0.000 2.666 17 R HA 0.374 4.714 4.340 -0.000 0.000 0.275 17 R C 1.045 177.320 176.300 -0.042 0.000 1.266 17 R CA -0.589 55.482 56.100 -0.049 0.000 1.401 17 R CB 0.760 31.029 30.300 -0.052 0.000 1.145 17 R HN 0.684 nan 8.270 nan 0.000 0.581 18 R N 0.538 121.013 120.500 -0.042 0.000 2.584 18 R HA 0.360 4.700 4.340 -0.000 0.000 0.253 18 R C -0.366 175.909 176.300 -0.042 0.000 1.251 18 R CA -0.551 55.527 56.100 -0.036 0.000 1.129 18 R CB 0.691 30.972 30.300 -0.032 0.000 1.239 18 R HN 0.251 nan 8.270 nan 0.000 0.595 19 E N -0.474 119.706 120.200 -0.034 0.000 2.331 19 E HA 0.345 4.695 4.350 -0.000 0.000 0.275 19 E C -1.774 174.810 176.600 -0.026 0.000 0.895 19 E CA -1.000 55.380 56.400 -0.033 0.000 0.753 19 E CB 2.300 31.992 29.700 -0.014 0.000 1.216 19 E HN 0.284 nan 8.360 nan 0.000 0.434 20 L N 1.572 122.770 121.223 -0.042 0.000 2.381 20 L HA 0.794 5.134 4.340 -0.000 0.000 0.268 20 L C -1.558 175.339 176.870 0.044 0.000 0.997 20 L CA -0.542 54.286 54.840 -0.021 0.000 0.818 20 L CB 1.789 43.782 42.059 -0.109 0.000 1.310 20 L HN 0.610 nan 8.230 nan 0.000 0.416 21 A N 3.511 126.409 122.820 0.130 0.000 2.331 21 A HA 0.973 5.293 4.320 -0.000 0.000 0.320 21 A C -0.673 177.078 177.584 0.278 0.000 1.138 21 A CA 0.071 52.267 52.037 0.265 0.000 0.790 21 A CB 1.098 20.299 19.000 0.335 0.000 1.206 21 A HN 1.201 nan 8.150 nan 0.000 0.470 22 A N 1.155 124.109 122.820 0.222 0.000 2.389 22 A HA 0.724 5.044 4.320 -0.000 0.000 0.293 22 A C 0.762 178.335 177.584 -0.019 0.000 1.186 22 A CA 0.134 52.296 52.037 0.209 0.000 0.828 22 A CB 0.677 19.936 19.000 0.431 0.000 1.369 22 A HN 0.841 nan 8.150 nan 0.000 0.446 23 D N -0.506 119.898 120.400 0.007 0.000 2.162 23 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 23 D C 0.232 176.456 176.300 -0.126 0.000 0.964 23 D CA 0.223 54.191 54.000 -0.052 0.000 0.847 23 D CB -0.680 40.110 40.800 -0.016 0.000 0.988 23 D HN 0.295 nan 8.370 nan 0.000 0.480 24 L N 1.575 122.759 121.223 -0.065 0.000 4.675 24 L HA -0.176 4.164 4.340 -0.000 0.000 0.582 24 L C -2.091 174.750 176.870 -0.048 0.000 0.971 24 L CA 0.307 55.129 54.840 -0.029 0.000 0.471 24 L CB -1.381 40.691 42.059 0.022 0.000 0.347 24 L HN 0.081 nan 8.230 nan 0.000 1.167 25 P HA -0.157 nan 4.420 nan 0.000 0.265 25 P C 0.327 177.627 177.300 -0.000 0.000 1.151 25 P CA 1.194 64.294 63.100 -0.000 0.000 0.755 25 P CB 0.562 32.273 31.700 0.019 0.000 0.756 26 A N 3.543 126.370 122.820 0.011 0.000 1.854 26 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 26 A C 0.978 178.581 177.584 0.032 0.000 1.192 26 A CA 1.417 53.468 52.037 0.025 0.000 0.611 26 A CB -0.264 18.761 19.000 0.042 0.000 0.832 26 A HN 0.497 nan 8.150 nan 0.000 0.442 27 E N -0.453 119.767 120.200 0.034 0.000 2.221 27 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 27 E C -1.038 175.588 176.600 0.043 0.000 0.933 27 E CA -0.667 55.756 56.400 0.038 0.000 0.809 27 E CB 1.547 31.269 29.700 0.037 0.000 1.190 27 E HN 0.352 nan 8.360 nan 0.000 0.406 28 I N -0.190 120.409 120.570 0.048 0.000 2.793 28 I HA 0.440 4.610 4.170 -0.000 0.000 0.313 28 I C 0.292 176.449 176.117 0.066 0.000 0.998 28 I CA -0.691 60.644 61.300 0.058 0.000 1.140 28 I CB 0.521 38.558 38.000 0.061 0.000 1.327 28 I HN 0.158 nan 8.210 nan 0.000 0.491 29 N N 3.177 121.926 118.700 0.083 0.000 2.750 29 N HA 0.294 5.034 4.740 -0.000 0.000 0.253 29 N C -2.087 173.505 175.510 0.137 0.000 1.408 29 N CA -1.802 51.311 53.050 0.105 0.000 0.780 29 N CB 1.130 39.683 38.487 0.110 0.000 1.191 29 N HN 0.406 nan 8.380 nan 0.000 0.511 30 P HA -0.242 nan 4.420 nan 0.000 0.219 30 P C 0.960 178.387 177.300 0.212 0.000 1.147 30 P CA 1.401 64.587 63.100 0.143 0.000 0.821 30 P CB 0.389 32.152 31.700 0.105 0.000 0.771 31 H N 0.112 119.257 119.070 0.125 0.000 2.268 31 H HA -0.066 4.490 4.556 -0.000 0.000 0.304 31 H C 2.020 177.515 175.328 0.279 0.000 1.064 31 H CA 1.321 57.479 56.048 0.183 0.000 1.316 31 H CB -1.082 28.753 29.762 0.122 0.000 1.386 31 H HN -0.128 nan 8.280 nan 0.000 0.496 32 L N 0.189 121.516 121.223 0.174 0.000 2.030 32 L HA -0.227 4.113 4.340 -0.000 0.000 0.222 32 L C 2.172 179.083 176.870 0.068 0.000 1.082 32 L CA 1.802 56.690 54.840 0.079 0.000 0.785 32 L CB -1.298 40.822 42.059 0.102 0.000 0.895 32 L HN 0.393 nan 8.230 nan 0.000 0.439 33 L N -1.197 120.097 121.223 0.118 0.000 1.997 33 L HA -0.274 4.066 4.340 -0.000 0.000 0.216 33 L C 2.324 179.280 176.870 0.142 0.000 1.074 33 L CA 2.523 57.438 54.840 0.125 0.000 0.763 33 L CB -1.526 40.618 42.059 0.142 0.000 0.890 33 L HN 0.715 nan 8.230 nan 0.000 0.434 34 W N 0.812 122.109 121.300 -0.006 0.000 2.335 34 W HA -0.217 4.443 4.660 -0.000 0.000 0.311 34 W C 2.427 178.932 176.519 -0.024 0.000 1.213 34 W CA 1.975 59.316 57.345 -0.007 0.000 1.274 34 W CB -0.174 29.270 29.460 -0.028 0.000 1.148 34 W HN 0.205 nan 8.180 nan 0.000 0.498 35 E N -0.026 120.089 120.200 -0.142 0.000 2.114 35 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 35 E C 2.110 178.591 176.600 -0.198 0.000 1.008 35 E CA 2.249 58.466 56.400 -0.305 0.000 0.810 35 E CB -0.934 28.692 29.700 -0.123 0.000 0.739 35 E HN 0.320 nan 8.360 nan 0.000 0.456 36 V N 1.004 120.881 119.914 -0.062 0.000 2.307 36 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 36 V C 2.576 178.721 176.094 0.085 0.000 1.045 36 V CA 1.293 63.645 62.300 0.086 0.000 1.024 36 V CB -0.488 31.396 31.823 0.102 0.000 0.651 36 V HN 0.065 nan 8.190 nan 0.000 0.449 37 V N 0.157 120.060 119.914 -0.017 0.000 2.287 37 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 37 V C 2.575 178.539 176.094 -0.218 0.000 1.053 37 V CA 2.544 64.818 62.300 -0.043 0.000 1.027 37 V CB -0.808 31.050 31.823 0.058 0.000 0.646 37 V HN 0.516 nan 8.190 nan 0.000 0.447 38 R N -0.991 119.280 120.500 -0.382 0.000 2.103 38 R HA -0.297 4.043 4.340 -0.000 0.000 0.234 38 R C 2.213 178.416 176.300 -0.163 0.000 1.132 38 R CA 2.771 58.633 56.100 -0.397 0.000 0.925 38 R CB -0.688 29.154 30.300 -0.763 0.000 0.842 38 R HN 0.623 nan 8.270 nan 0.000 0.430 39 W N 1.919 123.070 121.300 -0.250 0.000 2.308 39 W HA -0.271 4.389 4.660 -0.000 0.000 0.301 39 W C 1.919 178.236 176.519 -0.336 0.000 1.220 39 W CA 2.052 59.185 57.345 -0.354 0.000 1.240 39 W CB -0.316 28.895 29.460 -0.416 0.000 1.142 39 W HN 0.303 nan 8.180 nan 0.000 0.521 40 Q N -0.015 119.454 119.800 -0.552 0.000 1.916 40 Q HA -0.199 4.141 4.340 -0.000 0.000 0.203 40 Q C 2.411 178.052 176.000 -0.598 0.000 0.983 40 Q CA 2.042 57.385 55.803 -0.767 0.000 0.846 40 Q CB -1.020 27.467 28.738 -0.419 0.000 0.909 40 Q HN 0.314 nan 8.270 nan 0.000 0.427 41 L N 0.626 121.553 121.223 -0.494 0.000 2.283 41 L HA -0.295 4.045 4.340 -0.000 0.000 0.217 41 L C 2.318 179.006 176.870 -0.304 0.000 1.104 41 L CA 0.922 55.503 54.840 -0.432 0.000 0.772 41 L CB -0.634 41.176 42.059 -0.414 0.000 0.899 41 L HN 0.288 nan 8.230 nan 0.000 0.439 42 A N 1.309 123.965 122.820 -0.273 0.000 1.826 42 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 42 A C 2.275 179.778 177.584 -0.136 0.000 1.212 42 A CA 1.505 53.471 52.037 -0.119 0.000 0.605 42 A CB -0.496 18.557 19.000 0.089 0.000 0.861 42 A HN 0.465 nan 8.150 nan 0.000 0.447 43 K N 0.646 120.861 120.400 -0.309 0.000 2.127 43 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 43 K C 1.849 178.326 176.600 -0.205 0.000 1.047 43 K CA 1.937 58.055 56.287 -0.281 0.000 0.927 43 K CB -0.545 31.641 32.500 -0.525 0.000 0.716 43 K HN 0.605 nan 8.250 nan 0.000 0.450 44 R N 1.389 121.739 120.500 -0.250 0.000 2.285 44 R HA 0.006 4.346 4.340 -0.000 0.000 0.213 44 R C 0.714 176.952 176.300 -0.103 0.000 1.068 44 R CA 0.058 56.049 56.100 -0.181 0.000 1.004 44 R CB -0.276 29.895 30.300 -0.214 0.000 0.873 44 R HN 0.026 nan 8.270 nan 0.000 0.467 45 R N 1.696 122.154 120.500 -0.070 0.000 2.585 45 R HA 0.014 4.354 4.340 -0.000 0.000 0.275 45 R C 0.445 176.782 176.300 0.062 0.000 1.018 45 R CA 0.239 56.340 56.100 0.001 0.000 1.072 45 R CB 0.530 30.863 30.300 0.054 0.000 0.953 45 R HN 0.240 nan 8.270 nan 0.000 0.419 46 R N 2.930 123.459 120.500 0.050 0.000 2.310 46 R HA 0.055 4.395 4.340 -0.000 0.000 0.202 46 R C 0.596 176.950 176.300 0.090 0.000 0.933 46 R CA 0.530 56.658 56.100 0.047 0.000 1.054 46 R CB 0.223 30.534 30.300 0.018 0.000 0.985 46 R HN 0.967 nan 8.270 nan 0.000 0.489 47 G N 1.520 110.449 108.800 0.214 0.000 2.242 47 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.265 47 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.265 47 G C 0.467 175.426 174.900 0.099 0.000 0.832 47 G CA 1.197 46.447 45.100 0.249 0.000 1.181 47 G HN 0.293 nan 8.290 nan 0.000 0.428 48 T N -0.545 114.064 114.554 0.092 0.000 3.044 48 T HA 0.540 4.890 4.350 -0.000 0.000 0.260 48 T C 1.543 176.267 174.700 0.041 0.000 1.019 48 T CA 0.810 62.937 62.100 0.046 0.000 0.921 48 T CB -0.066 68.819 68.868 0.029 0.000 1.053 48 T HN 1.047 nan 8.240 nan 0.000 0.533 49 A N 1.158 124.014 122.820 0.060 0.000 2.454 49 A HA 0.648 4.968 4.320 -0.000 0.000 0.260 49 A C 0.389 177.995 177.584 0.037 0.000 1.106 49 A CA -0.181 51.883 52.037 0.046 0.000 0.780 49 A CB 0.289 19.323 19.000 0.057 0.000 1.044 49 A HN 0.312 nan 8.150 nan 0.000 0.498 50 S N 0.876 116.589 115.700 0.022 0.000 2.634 50 S HA 0.912 5.382 4.470 -0.000 0.000 0.296 50 S C -0.241 174.364 174.600 0.008 0.000 1.104 50 S CA 0.210 58.418 58.200 0.014 0.000 0.920 50 S CB 1.610 64.812 63.200 0.003 0.000 1.111 50 S HN 1.534 nan 8.310 nan 0.000 0.493 51 T N 0.288 114.843 114.554 0.002 0.000 2.792 51 T HA 0.599 4.949 4.350 -0.000 0.000 0.303 51 T C -1.581 173.105 174.700 -0.022 0.000 1.310 51 T CA -0.975 61.121 62.100 -0.007 0.000 1.007 51 T CB 1.309 70.178 68.868 0.002 0.000 1.335 51 T HN 0.550 nan 8.240 nan 0.000 0.504 52 K N 1.566 121.943 120.400 -0.038 0.000 2.244 52 K HA 0.637 4.957 4.320 -0.000 0.000 0.260 52 K C 0.592 177.151 176.600 -0.069 0.000 0.951 52 K CA -0.644 55.608 56.287 -0.058 0.000 0.826 52 K CB 1.734 34.186 32.500 -0.080 0.000 1.108 52 K HN 0.909 nan 8.250 nan 0.000 0.433 53 T N -0.622 113.888 114.554 -0.073 0.000 2.771 53 T HA 0.205 4.555 4.350 -0.000 0.000 0.290 53 T C 1.280 175.922 174.700 -0.096 0.000 1.005 53 T CA -0.393 61.654 62.100 -0.088 0.000 0.944 53 T CB 0.696 69.513 68.868 -0.085 0.000 1.147 53 T HN 0.554 nan 8.240 nan 0.000 0.534 54 R N 0.084 120.527 120.500 -0.095 0.000 2.097 54 R HA -0.042 4.298 4.340 -0.000 0.000 0.236 54 R C 2.772 179.016 176.300 -0.093 0.000 1.135 54 R CA 1.639 57.686 56.100 -0.088 0.000 0.934 54 R CB -1.493 28.765 30.300 -0.069 0.000 0.846 54 R HN 0.837 nan 8.270 nan 0.000 0.431 55 G N 1.744 110.498 108.800 -0.077 0.000 2.513 55 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 55 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 55 G C 1.028 175.882 174.900 -0.077 0.000 1.160 55 G CA 1.093 46.152 45.100 -0.068 0.000 0.767 55 G HN 0.451 nan 8.290 nan 0.000 0.571 56 E N -0.032 120.120 120.200 -0.081 0.000 2.478 56 E HA 0.130 4.480 4.350 -0.000 0.000 0.198 56 E C 0.934 177.464 176.600 -0.118 0.000 1.046 56 E CA -0.491 55.859 56.400 -0.083 0.000 0.870 56 E CB 0.154 29.813 29.700 -0.068 0.000 0.818 56 E HN 0.250 nan 8.360 nan 0.000 0.527 57 V N 1.044 120.859 119.914 -0.165 0.000 3.503 57 V HA 0.016 4.136 4.120 -0.000 0.000 0.300 57 V C 1.281 177.214 176.094 -0.268 0.000 1.099 57 V CA 0.848 62.981 62.300 -0.278 0.000 1.117 57 V CB 1.352 32.935 31.823 -0.400 0.000 1.122 57 V HN 0.263 nan 8.190 nan 0.000 0.476 58 A N 1.390 123.982 122.820 -0.380 0.000 2.238 58 A HA 0.218 4.538 4.320 -0.000 0.000 0.210 58 A C 0.691 178.276 177.584 0.002 0.000 1.179 58 A CA 0.095 52.026 52.037 -0.177 0.000 0.827 58 A CB -0.300 18.645 19.000 -0.092 0.000 0.856 58 A HN 0.738 nan 8.150 nan 0.000 0.488 59 Y N -0.072 120.192 120.300 -0.061 0.000 2.289 59 Y HA 0.378 4.928 4.550 -0.000 0.000 0.332 59 Y C 1.271 177.126 175.900 -0.076 0.000 1.324 59 Y CA -0.434 57.619 58.100 -0.078 0.000 1.478 59 Y CB 0.550 38.942 38.460 -0.114 0.000 1.378 59 Y HN 0.160 nan 8.280 nan 0.000 0.558 60 S N -0.337 115.426 115.700 0.106 0.000 2.646 60 S HA 0.328 4.798 4.470 -0.000 0.000 0.276 60 S C 0.971 175.565 174.600 -0.010 0.000 1.222 60 S CA -0.281 57.932 58.200 0.021 0.000 1.014 60 S CB 1.209 64.406 63.200 -0.005 0.000 0.991 60 S HN 0.878 nan 8.310 nan 0.000 0.533 61 G N 1.287 110.073 108.800 -0.023 0.000 2.848 61 G HA2 0.015 3.975 3.960 -0.000 0.000 0.208 61 G HA3 0.015 3.975 3.960 -0.000 0.000 0.208 61 G C 0.685 175.554 174.900 -0.052 0.000 1.152 61 G CA -0.386 44.691 45.100 -0.039 0.000 0.789 61 G HN 0.835 nan 8.290 nan 0.000 0.531 62 R N 1.208 121.677 120.500 -0.050 0.000 2.494 62 R HA -0.020 4.320 4.340 -0.000 0.000 0.291 62 R C 0.268 176.519 176.300 -0.082 0.000 0.953 62 R CA -0.053 56.015 56.100 -0.053 0.000 1.098 62 R CB 0.225 30.497 30.300 -0.046 0.000 0.911 62 R HN 0.126 nan 8.270 nan 0.000 0.407 63 K N 4.941 125.300 120.400 -0.068 0.000 2.402 63 K HA -0.063 4.257 4.320 -0.000 0.000 0.285 63 K C 1.320 177.852 176.600 -0.114 0.000 1.054 63 K CA -0.347 55.882 56.287 -0.096 0.000 1.001 63 K CB 0.490 32.956 32.500 -0.056 0.000 0.946 63 K HN 0.617 nan 8.250 nan 0.000 0.473 64 I N 6.067 126.499 120.570 -0.229 0.000 2.143 64 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 64 I C 0.108 176.185 176.117 -0.066 0.000 1.068 64 I CA 1.684 62.825 61.300 -0.265 0.000 1.326 64 I CB 0.009 37.689 38.000 -0.533 0.000 1.028 64 I HN 0.667 nan 8.210 nan 0.000 0.412 65 W N -3.894 117.435 121.300 0.049 0.000 3.146 65 W HA 0.309 4.969 4.660 -0.000 0.000 0.319 65 W C -2.049 174.491 176.519 0.035 0.000 1.258 65 W CA -1.453 55.918 57.345 0.042 0.000 1.189 65 W CB -0.431 29.061 29.460 0.053 0.000 1.412 65 W HN -0.293 nan 8.180 nan 0.000 0.567 66 P HA -0.431 nan 4.420 nan 0.000 0.234 66 P C 1.098 178.488 177.300 0.151 0.000 1.067 66 P CA 4.435 67.656 63.100 0.203 0.000 1.034 66 P CB 0.115 31.919 31.700 0.173 0.000 0.739 67 Q N -4.703 115.224 119.800 0.210 0.000 7.101 67 Q HA -0.129 4.211 4.340 -0.000 0.000 0.334 67 Q C -0.184 175.825 176.000 0.015 0.000 0.950 67 Q CA 1.731 57.593 55.803 0.098 0.000 0.658 67 Q CB -1.443 27.311 28.738 0.026 0.000 0.356 67 Q HN 0.298 nan 8.270 nan 0.000 0.964 68 K N -1.190 119.175 120.400 -0.058 0.000 2.525 68 K HA 0.502 4.822 4.320 -0.000 0.000 0.254 68 K C -0.956 175.401 176.600 -0.404 0.000 0.934 68 K CA -0.097 55.991 56.287 -0.332 0.000 0.802 68 K CB 0.609 32.788 32.500 -0.535 0.000 1.295 68 K HN 0.412 nan 8.250 nan 0.000 0.433 69 H N -0.644 118.443 119.070 0.029 0.000 3.395 69 H HA -0.231 4.325 4.556 -0.000 0.000 0.222 69 H C 0.925 176.243 175.328 -0.016 0.000 1.099 69 H CA 1.236 57.287 56.048 0.005 0.000 1.182 69 H CB -1.403 28.363 29.762 0.007 0.000 1.188 69 H HN 0.697 nan 8.280 nan 0.000 0.317 70 T N -1.374 113.190 114.554 0.017 0.000 2.951 70 T HA 0.159 4.509 4.350 -0.000 0.000 0.268 70 T C 2.128 176.740 174.700 -0.145 0.000 1.073 70 T CA 2.073 64.133 62.100 -0.066 0.000 1.134 70 T CB -0.305 68.523 68.868 -0.066 0.000 0.884 70 T HN 1.005 nan 8.240 nan 0.000 0.479 71 G N 1.213 109.957 108.800 -0.093 0.000 2.527 71 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 71 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 71 G C 0.538 175.363 174.900 -0.125 0.000 1.177 71 G CA 0.134 45.176 45.100 -0.097 0.000 0.695 71 G HN 0.579 nan 8.290 nan 0.000 0.517 72 R N 1.289 121.626 120.500 -0.272 0.000 2.668 72 R HA 0.665 5.005 4.340 -0.000 0.000 0.268 72 R C 1.581 177.911 176.300 0.049 0.000 1.232 72 R CA 0.295 56.242 56.100 -0.254 0.000 1.166 72 R CB -0.256 29.544 30.300 -0.834 0.000 1.179 72 R HN 0.680 nan 8.270 nan 0.000 0.606 73 A N 1.032 124.055 122.820 0.338 0.000 2.394 73 A HA 0.027 4.347 4.320 -0.000 0.000 0.256 73 A C 0.327 178.112 177.584 0.335 0.000 1.700 73 A CA 0.447 52.661 52.037 0.295 0.000 0.887 73 A CB 0.066 19.212 19.000 0.243 0.000 1.487 73 A HN 0.672 nan 8.150 nan 0.000 0.641 74 R N -0.094 120.285 120.500 -0.202 0.000 2.500 74 R HA 0.469 4.809 4.340 -0.000 0.000 0.299 74 R C -1.655 174.213 176.300 -0.719 0.000 1.038 74 R CA -0.470 55.480 56.100 -0.250 0.000 0.903 74 R CB 0.632 30.861 30.300 -0.118 0.000 1.177 74 R HN 0.904 nan 8.270 nan 0.000 0.455 75 H N 1.405 120.287 119.070 -0.313 0.000 2.906 75 H HA 0.522 5.078 4.556 -0.000 0.000 0.337 75 H C 0.056 175.233 175.328 -0.251 0.000 1.257 75 H CA -0.196 55.681 56.048 -0.285 0.000 1.192 75 H CB 2.280 31.823 29.762 -0.366 0.000 1.912 75 H HN 0.720 nan 8.280 nan 0.000 0.573 76 G N -0.533 108.257 108.800 -0.016 0.000 2.446 76 G HA2 0.097 4.057 3.960 -0.000 0.000 0.200 76 G HA3 0.097 4.057 3.960 -0.000 0.000 0.200 76 G C -0.410 174.382 174.900 -0.180 0.000 1.707 76 G CA 0.015 45.062 45.100 -0.089 0.000 0.697 76 G HN 0.684 nan 8.290 nan 0.000 0.675 77 D N -0.321 119.953 120.400 -0.210 0.000 2.645 77 D HA 0.248 4.888 4.640 -0.000 0.000 0.228 77 D C 0.944 176.920 176.300 -0.541 0.000 1.148 77 D CA -0.701 53.111 54.000 -0.312 0.000 0.860 77 D CB 1.952 42.657 40.800 -0.158 0.000 1.548 77 D HN 0.276 nan 8.370 nan 0.000 0.460 78 I N 0.743 120.891 120.570 -0.704 0.000 2.761 78 I HA -0.109 4.061 4.170 -0.000 0.000 0.266 78 I C 2.269 178.311 176.117 -0.125 0.000 1.239 78 I CA 1.439 62.219 61.300 -0.865 0.000 1.451 78 I CB -0.444 37.196 38.000 -0.601 0.000 1.096 78 I HN 0.603 nan 8.210 nan 0.000 0.465 79 G N 0.969 109.770 108.800 0.001 0.000 2.511 79 G HA2 0.149 4.109 3.960 -0.000 0.000 0.217 79 G HA3 0.149 4.109 3.960 -0.000 0.000 0.217 79 G C 0.951 175.861 174.900 0.017 0.000 1.133 79 G CA 0.344 45.457 45.100 0.021 0.000 0.792 79 G HN 0.494 nan 8.290 nan 0.000 0.539 80 A N 1.387 124.231 122.820 0.039 0.000 2.531 80 A HA 0.397 4.717 4.320 -0.000 0.000 0.236 80 A C -0.335 177.354 177.584 0.175 0.000 1.062 80 A CA -0.531 51.572 52.037 0.110 0.000 0.760 80 A CB 0.517 19.628 19.000 0.184 0.000 0.995 80 A HN 0.180 nan 8.150 nan 0.000 0.501 81 P HA -0.160 nan 4.420 nan 0.000 0.229 81 P C 0.997 178.338 177.300 0.069 0.000 1.150 81 P CA 1.199 64.335 63.100 0.060 0.000 0.765 81 P CB -0.279 31.418 31.700 -0.004 0.000 0.783 82 I N -6.249 114.375 120.570 0.091 0.000 3.111 82 I HA 0.098 4.268 4.170 -0.000 0.000 0.272 82 I C 0.566 176.579 176.117 -0.173 0.000 1.268 82 I CA 0.211 61.492 61.300 -0.031 0.000 1.467 82 I CB -0.756 37.211 38.000 -0.055 0.000 1.087 82 I HN -0.329 nan 8.210 nan 0.000 0.467 83 F N 1.329 121.263 119.950 -0.027 0.000 2.385 83 F HA 0.444 4.971 4.527 -0.000 0.000 0.336 83 F C 0.490 176.294 175.800 0.007 0.000 1.100 83 F CA -0.709 57.272 58.000 -0.033 0.000 1.116 83 F CB 1.221 40.197 39.000 -0.040 0.000 1.166 83 F HN -0.335 nan 8.300 nan 0.000 0.511 84 V N 2.800 122.800 119.914 0.142 0.000 2.740 84 V HA 0.302 4.422 4.120 -0.000 0.000 0.303 84 V C 0.980 177.184 176.094 0.182 0.000 1.054 84 V CA 1.301 63.668 62.300 0.111 0.000 1.106 84 V CB 0.661 32.528 31.823 0.073 0.000 0.957 84 V HN 1.038 nan 8.190 nan 0.000 0.486 85 G N 3.583 112.473 108.800 0.150 0.000 2.234 85 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.260 85 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.260 85 G C 0.685 175.710 174.900 0.208 0.000 0.987 85 G CA 0.407 45.626 45.100 0.198 0.000 0.625 85 G HN 1.372 nan 8.290 nan 0.000 0.532 86 G N 0.156 109.085 108.800 0.214 0.000 2.583 86 G HA2 0.592 4.552 3.960 -0.000 0.000 0.275 86 G HA3 0.592 4.552 3.960 -0.000 0.000 0.275 86 G C 0.858 175.765 174.900 0.010 0.000 1.342 86 G CA 0.362 45.553 45.100 0.151 0.000 1.030 86 G HN 1.312 nan 8.290 nan 0.000 0.520 87 G N -2.047 106.736 108.800 -0.027 0.000 2.476 87 G HA2 0.429 4.389 3.960 -0.000 0.000 0.269 87 G HA3 0.429 4.389 3.960 -0.000 0.000 0.269 87 G C -0.259 174.616 174.900 -0.042 0.000 1.195 87 G CA -0.409 44.652 45.100 -0.065 0.000 0.843 87 G HN 0.545 nan 8.290 nan 0.000 0.545 88 V N 1.506 121.390 119.914 -0.049 0.000 2.637 88 V HA 0.061 4.181 4.120 -0.000 0.000 0.296 88 V C 1.255 177.304 176.094 -0.076 0.000 1.046 88 V CA -0.341 61.936 62.300 -0.038 0.000 1.066 88 V CB 1.141 32.950 31.823 -0.024 0.000 0.968 88 V HN 0.544 nan 8.190 nan 0.000 0.483 89 V N 4.369 124.234 119.914 -0.081 0.000 2.987 89 V HA 0.031 4.151 4.120 -0.000 0.000 0.130 89 V C 0.993 176.964 176.094 -0.205 0.000 0.992 89 V CA 0.447 62.627 62.300 -0.201 0.000 1.418 89 V CB -0.347 31.374 31.823 -0.170 0.000 0.961 89 V HN 0.721 nan 8.190 nan 0.000 0.398 90 F N 1.967 121.922 119.950 0.009 0.000 2.763 90 F HA 0.318 4.845 4.527 -0.000 0.000 0.309 90 F C 1.348 177.154 175.800 0.010 0.000 1.267 90 F CA -0.092 57.913 58.000 0.008 0.000 1.417 90 F CB -1.427 37.579 39.000 0.010 0.000 1.223 90 F HN 0.333 nan 8.300 nan 0.000 0.539 91 G N 1.534 110.398 108.800 0.107 0.000 2.664 91 G HA2 0.221 4.181 3.960 -0.000 0.000 0.242 91 G HA3 0.221 4.181 3.960 -0.000 0.000 0.242 91 G C -2.265 172.685 174.900 0.083 0.000 1.225 91 G CA -1.000 44.147 45.100 0.078 0.000 0.849 91 G HN 0.078 nan 8.290 nan 0.000 0.581 92 P HA 0.227 nan 4.420 nan 0.000 0.271 92 P C -0.821 176.505 177.300 0.044 0.000 1.216 92 P CA 0.003 63.143 63.100 0.067 0.000 0.771 92 P CB 1.245 32.988 31.700 0.071 0.000 0.864 93 K N 3.228 123.649 120.400 0.035 0.000 2.281 93 K HA 0.494 4.814 4.320 -0.000 0.000 0.242 93 K C -2.276 174.324 176.600 0.000 0.000 0.971 93 K CA -2.503 53.791 56.287 0.013 0.000 0.834 93 K CB 0.632 33.136 32.500 0.006 0.000 1.181 93 K HN 0.376 nan 8.250 nan 0.000 0.435 94 P HA 0.079 nan 4.420 nan 0.000 0.266 94 P C -0.606 176.653 177.300 -0.067 0.000 1.195 94 P CA 0.096 63.184 63.100 -0.021 0.000 0.768 94 P CB 0.581 32.270 31.700 -0.017 0.000 0.838 95 R N 0.092 120.516 120.500 -0.126 0.000 2.692 95 R HA 0.441 4.781 4.340 -0.000 0.000 0.269 95 R C -1.414 174.671 176.300 -0.359 0.000 1.030 95 R CA -0.990 54.962 56.100 -0.247 0.000 0.882 95 R CB 0.787 30.890 30.300 -0.328 0.000 1.250 95 R HN 0.246 nan 8.270 nan 0.000 0.465 96 D N 1.427 121.640 120.400 -0.311 0.000 2.280 96 D HA 0.133 4.773 4.640 -0.000 0.000 0.243 96 D C -0.560 175.563 176.300 -0.294 0.000 1.129 96 D CA -0.255 53.613 54.000 -0.220 0.000 0.848 96 D CB 0.711 41.452 40.800 -0.098 0.000 1.107 96 D HN 0.596 nan 8.370 nan 0.000 0.471 97 Y N 1.696 122.009 120.300 0.021 0.000 2.532 97 Y HA 0.061 4.611 4.550 -0.000 0.000 0.283 97 Y C 1.387 177.362 175.900 0.125 0.000 1.181 97 Y CA -0.394 57.737 58.100 0.052 0.000 1.256 97 Y CB 0.029 38.500 38.460 0.019 0.000 1.112 97 Y HN 0.249 nan 8.280 nan 0.000 0.521 98 S N 0.130 115.940 115.700 0.184 0.000 2.693 98 S HA 0.689 5.159 4.470 -0.000 0.000 0.276 98 S C -0.877 173.945 174.600 0.371 0.000 1.192 98 S CA -0.384 57.922 58.200 0.177 0.000 0.994 98 S CB 1.243 64.461 63.200 0.030 0.000 1.012 98 S HN 0.283 nan 8.310 nan 0.000 0.550 99 Y N -3.350 117.062 120.300 0.185 0.000 2.620 99 Y HA 0.489 5.039 4.550 -0.000 0.000 0.331 99 Y C -0.947 175.106 175.900 0.256 0.000 1.173 99 Y CA -1.155 57.051 58.100 0.176 0.000 1.076 99 Y CB 0.339 38.881 38.460 0.137 0.000 1.336 99 Y HN 0.526 nan 8.280 nan 0.000 0.459 100 T N 4.346 119.016 114.554 0.192 0.000 2.855 100 T HA 0.285 4.635 4.350 -0.000 0.000 0.290 100 T C -0.428 174.176 174.700 -0.161 0.000 0.941 100 T CA -0.083 62.021 62.100 0.008 0.000 1.030 100 T CB -0.335 68.541 68.868 0.013 0.000 0.935 100 T HN 0.606 nan 8.240 nan 0.000 0.564 101 L N 7.195 128.039 121.223 -0.631 0.000 2.360 101 L HA 0.358 4.698 4.340 -0.000 0.000 0.276 101 L C -2.189 174.349 176.870 -0.554 0.000 1.121 101 L CA -2.089 52.322 54.840 -0.715 0.000 0.845 101 L CB 0.201 41.386 42.059 -1.456 0.000 1.143 101 L HN 0.295 nan 8.230 nan 0.000 0.452 102 P HA -0.088 nan 4.420 nan 0.000 0.257 102 P C 0.038 177.188 177.300 -0.252 0.000 1.153 102 P CA 0.523 63.497 63.100 -0.209 0.000 0.762 102 P CB 0.335 31.958 31.700 -0.128 0.000 0.743 103 K N 3.066 123.344 120.400 -0.202 0.000 2.074 103 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 103 K C 1.752 178.269 176.600 -0.140 0.000 1.048 103 K CA 1.685 57.865 56.287 -0.178 0.000 0.926 103 K CB -0.148 32.282 32.500 -0.116 0.000 0.713 103 K HN 0.275 nan 8.250 nan 0.000 0.444 104 K N 0.550 120.885 120.400 -0.109 0.000 2.281 104 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 104 K C 1.654 178.208 176.600 -0.077 0.000 1.046 104 K CA 0.790 57.030 56.287 -0.079 0.000 0.938 104 K CB 0.154 32.619 32.500 -0.059 0.000 0.737 104 K HN -0.055 nan 8.250 nan 0.000 0.458 105 V N 0.573 120.424 119.914 -0.106 0.000 2.725 105 V HA -0.086 4.034 4.120 -0.000 0.000 0.247 105 V C 2.041 178.071 176.094 -0.107 0.000 1.058 105 V CA 0.943 63.187 62.300 -0.093 0.000 1.080 105 V CB -0.230 31.524 31.823 -0.115 0.000 0.713 105 V HN 0.262 nan 8.190 nan 0.000 0.465 106 R N 0.714 121.112 120.500 -0.169 0.000 2.070 106 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 106 R C 2.239 178.509 176.300 -0.051 0.000 1.138 106 R CA 1.388 57.399 56.100 -0.148 0.000 0.936 106 R CB -0.659 29.516 30.300 -0.208 0.000 0.839 106 R HN 0.469 nan 8.270 nan 0.000 0.429 107 K N 1.001 121.368 120.400 -0.056 0.000 1.988 107 K HA -0.170 4.150 4.320 -0.000 0.000 0.221 107 K C 2.131 178.725 176.600 -0.010 0.000 1.053 107 K CA 1.256 57.522 56.287 -0.034 0.000 0.959 107 K CB -0.238 32.227 32.500 -0.058 0.000 0.728 107 K HN 0.021 nan 8.250 nan 0.000 0.447 108 K N 0.126 120.515 120.400 -0.018 0.000 2.066 108 K HA -0.232 4.088 4.320 -0.000 0.000 0.221 108 K C 2.264 178.882 176.600 0.030 0.000 1.056 108 K CA 2.051 58.340 56.287 0.003 0.000 0.950 108 K CB -1.151 31.350 32.500 0.001 0.000 0.726 108 K HN 0.470 nan 8.250 nan 0.000 0.456 109 G N 1.706 110.522 108.800 0.026 0.000 2.529 109 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 109 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 109 G C 1.595 176.541 174.900 0.077 0.000 1.177 109 G CA 1.154 46.285 45.100 0.051 0.000 0.773 109 G HN 0.270 nan 8.290 nan 0.000 0.573 110 L N 1.519 122.794 121.223 0.087 0.000 1.971 110 L HA -0.026 4.314 4.340 -0.000 0.000 0.215 110 L C 3.179 180.159 176.870 0.184 0.000 1.072 110 L CA 2.507 57.429 54.840 0.137 0.000 0.758 110 L CB -1.084 41.076 42.059 0.168 0.000 0.889 110 L HN 0.300 nan 8.230 nan 0.000 0.433 111 A N -0.816 122.108 122.820 0.173 0.000 1.841 111 A HA -0.309 4.011 4.320 -0.000 0.000 0.216 111 A C 2.327 179.993 177.584 0.136 0.000 1.199 111 A CA 2.518 54.667 52.037 0.186 0.000 0.621 111 A CB -0.784 18.253 19.000 0.061 0.000 0.835 111 A HN 0.535 nan 8.150 nan 0.000 0.445 112 M N -0.523 119.130 119.600 0.088 0.000 2.108 112 M HA -0.267 4.213 4.480 -0.000 0.000 0.257 112 M C 2.454 178.801 176.300 0.078 0.000 1.071 112 M CA 1.648 56.994 55.300 0.076 0.000 1.093 112 M CB -0.507 32.134 32.600 0.068 0.000 1.345 112 M HN 0.549 nan 8.290 nan 0.000 0.403 113 A N -0.175 122.693 122.820 0.080 0.000 1.841 113 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 113 A C 2.196 179.809 177.584 0.047 0.000 1.199 113 A CA 2.092 54.166 52.037 0.063 0.000 0.621 113 A CB -1.214 17.821 19.000 0.059 0.000 0.835 113 A HN 0.281 nan 8.150 nan 0.000 0.445 114 V N -0.080 119.856 119.914 0.036 0.000 2.220 114 V HA -0.337 3.783 4.120 -0.000 0.000 0.250 114 V C 3.068 179.204 176.094 0.071 0.000 1.056 114 V CA 2.474 64.775 62.300 0.002 0.000 1.016 114 V CB -1.533 30.250 31.823 -0.066 0.000 0.639 114 V HN 0.720 nan 8.190 nan 0.000 0.446 115 A N 0.039 122.923 122.820 0.106 0.000 1.882 115 A HA -0.450 3.870 4.320 -0.000 0.000 0.220 115 A C 2.023 179.648 177.584 0.069 0.000 1.253 115 A CA 2.928 55.021 52.037 0.093 0.000 0.664 115 A CB -1.306 17.739 19.000 0.076 0.000 0.838 115 A HN 0.663 nan 8.150 nan 0.000 0.460 116 D N -1.504 118.933 120.400 0.061 0.000 2.170 116 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 116 D C 2.034 178.363 176.300 0.048 0.000 1.004 116 D CA 1.901 55.932 54.000 0.052 0.000 0.860 116 D CB -0.060 40.771 40.800 0.052 0.000 0.931 116 D HN 0.313 nan 8.370 nan 0.000 0.448 117 R N -0.074 120.455 120.500 0.048 0.000 2.092 117 R HA 0.187 4.527 4.340 -0.000 0.000 0.231 117 R C 2.174 178.503 176.300 0.049 0.000 1.119 117 R CA 1.200 57.327 56.100 0.044 0.000 0.970 117 R CB -0.943 29.380 30.300 0.039 0.000 0.864 117 R HN 0.249 nan 8.270 nan 0.000 0.440 118 A N 0.502 123.360 122.820 0.063 0.000 1.933 118 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 118 A C 2.160 179.774 177.584 0.050 0.000 1.175 118 A CA 1.460 53.536 52.037 0.065 0.000 0.628 118 A CB -0.451 18.609 19.000 0.100 0.000 0.814 118 A HN 0.237 nan 8.150 nan 0.000 0.444 119 R N 0.183 120.712 120.500 0.048 0.000 2.073 119 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 119 R C 1.609 177.933 176.300 0.039 0.000 1.134 119 R CA 1.851 57.978 56.100 0.044 0.000 0.952 119 R CB -0.303 30.023 30.300 0.043 0.000 0.850 119 R HN 0.662 nan 8.270 nan 0.000 0.433 120 E N -0.915 119.307 120.200 0.035 0.000 2.515 120 E HA 0.009 4.359 4.350 -0.000 0.000 0.201 120 E C 0.780 177.395 176.600 0.025 0.000 1.071 120 E CA 0.487 56.905 56.400 0.029 0.000 0.880 120 E CB 0.095 29.812 29.700 0.028 0.000 0.828 120 E HN 0.676 nan 8.360 nan 0.000 0.540 121 G N 1.549 110.366 108.800 0.027 0.000 2.160 121 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 121 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 121 G C 0.875 175.785 174.900 0.017 0.000 1.008 121 G CA 0.424 45.536 45.100 0.020 0.000 0.724 121 G HN 0.088 nan 8.290 nan 0.000 0.514 122 K N -0.965 119.450 120.400 0.025 0.000 2.367 122 K HA 0.253 4.573 4.320 -0.000 0.000 0.194 122 K C 1.066 177.687 176.600 0.036 0.000 1.027 122 K CA -0.114 56.190 56.287 0.029 0.000 1.075 122 K CB 0.292 32.811 32.500 0.033 0.000 0.845 122 K HN 0.552 nan 8.250 nan 0.000 0.529 123 L N 2.282 123.525 121.223 0.033 0.000 2.278 123 L HA 0.309 4.649 4.340 -0.000 0.000 0.287 123 L C -0.812 176.060 176.870 0.002 0.000 1.072 123 L CA -0.649 54.212 54.840 0.036 0.000 0.819 123 L CB 0.335 42.429 42.059 0.058 0.000 1.176 123 L HN -0.110 nan 8.230 nan 0.000 0.435 124 L N 6.324 127.557 121.223 0.015 0.000 2.333 124 L HA 0.597 4.937 4.340 -0.000 0.000 0.280 124 L C -1.394 175.464 176.870 -0.020 0.000 1.004 124 L CA -0.368 54.464 54.840 -0.013 0.000 0.820 124 L CB 1.564 43.633 42.059 0.016 0.000 1.247 124 L HN 0.573 nan 8.230 nan 0.000 0.416 125 L N 6.075 127.230 121.223 -0.112 0.000 2.309 125 L HA 0.776 5.116 4.340 -0.000 0.000 0.282 125 L C 0.191 177.010 176.870 -0.084 0.000 1.036 125 L CA -0.711 54.048 54.840 -0.135 0.000 0.806 125 L CB 1.599 43.447 42.059 -0.351 0.000 1.220 125 L HN 0.701 nan 8.230 nan 0.000 0.429 126 V N -0.566 119.315 119.914 -0.054 0.000 3.856 126 V HA 0.733 4.853 4.120 -0.000 0.000 0.302 126 V C -0.984 175.005 176.094 -0.175 0.000 1.389 126 V CA -0.551 61.690 62.300 -0.099 0.000 0.964 126 V CB 2.277 34.068 31.823 -0.053 0.000 1.227 126 V HN 0.716 nan 8.190 nan 0.000 0.474 127 E N -1.847 118.169 120.200 -0.307 0.000 2.423 127 E HA 0.657 5.007 4.350 -0.000 0.000 0.280 127 E C 0.632 176.975 176.600 -0.429 0.000 1.030 127 E CA -0.125 56.106 56.400 -0.282 0.000 0.812 127 E CB 1.931 31.566 29.700 -0.109 0.000 1.313 127 E HN 1.516 nan 8.360 nan 0.000 0.456 128 A N 1.077 123.803 122.820 -0.156 0.000 2.116 128 A HA -0.388 3.932 4.320 -0.000 0.000 0.344 128 A C 0.967 178.631 177.584 0.134 0.000 4.442 128 A CA 3.315 55.369 52.037 0.028 0.000 1.006 128 A CB -1.360 17.663 19.000 0.039 0.000 1.057 128 A HN 0.854 nan 8.150 nan 0.000 0.634 129 F N -5.268 114.636 119.950 -0.077 0.000 2.498 129 F HA -0.233 4.294 4.527 -0.000 0.000 0.563 129 F C 1.720 177.422 175.800 -0.164 0.000 0.514 129 F CA 1.906 59.594 58.000 -0.520 0.000 1.189 129 F CB -1.918 36.571 39.000 -0.852 0.000 1.924 129 F HN 2.024 nan 8.300 nan 0.000 0.261 130 A N -0.467 122.433 122.820 0.133 0.000 3.367 130 A HA -0.124 4.196 4.320 -0.000 0.000 0.270 130 A C 1.197 178.844 177.584 0.105 0.000 1.135 130 A CA 1.840 53.953 52.037 0.127 0.000 0.990 130 A CB -2.049 17.049 19.000 0.163 0.000 1.026 130 A HN 1.899 nan 8.150 nan 0.000 0.763 131 G N -0.239 108.602 108.800 0.067 0.000 3.288 131 G HA2 0.603 4.563 3.960 -0.000 0.000 0.337 131 G HA3 0.603 4.563 3.960 -0.000 0.000 0.337 131 G C 0.375 175.278 174.900 0.006 0.000 1.142 131 G CA 0.404 45.535 45.100 0.050 0.000 1.304 131 G HN 1.559 nan 8.290 nan 0.000 0.475 132 V N 0.251 120.174 119.914 0.016 0.000 4.410 132 V HA 0.408 4.528 4.120 -0.000 0.000 0.268 132 V C 0.987 177.076 176.094 -0.008 0.000 1.081 132 V CA -0.865 61.432 62.300 -0.005 0.000 0.733 132 V CB -0.280 31.548 31.823 0.007 0.000 1.170 132 V HN 0.585 nan 8.190 nan 0.000 0.374 133 N N 1.245 119.939 118.700 -0.010 0.000 2.696 133 N HA -0.166 4.574 4.740 -0.000 0.000 0.271 133 N C 0.794 176.294 175.510 -0.018 0.000 0.997 133 N CA 1.087 54.131 53.050 -0.010 0.000 0.801 133 N CB -1.348 37.141 38.487 0.003 0.000 0.913 133 N HN 1.419 nan 8.380 nan 0.000 0.557 134 G N 0.565 109.340 108.800 -0.042 0.000 2.829 134 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.315 134 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.315 134 G C 0.379 175.257 174.900 -0.037 0.000 0.382 134 G CA 0.481 45.545 45.100 -0.060 0.000 1.311 134 G HN 0.423 nan 8.290 nan 0.000 0.251 135 K N 1.479 121.877 120.400 -0.003 0.000 2.502 135 K HA 0.409 4.729 4.320 -0.000 0.000 0.254 135 K C 1.443 178.075 176.600 0.052 0.000 0.947 135 K CA -0.093 56.203 56.287 0.015 0.000 0.834 135 K CB 0.979 33.495 32.500 0.026 0.000 1.112 135 K HN 0.202 nan 8.250 nan 0.000 0.427 136 T N 0.694 115.269 114.554 0.036 0.000 2.918 136 T HA -0.190 4.160 4.350 -0.000 0.000 0.271 136 T C 1.406 176.192 174.700 0.143 0.000 1.104 136 T CA 1.454 63.601 62.100 0.078 0.000 1.114 136 T CB -0.055 68.826 68.868 0.022 0.000 0.855 136 T HN 0.606 nan 8.240 nan 0.000 0.518 137 K N 0.312 120.776 120.400 0.107 0.000 2.243 137 K HA 0.044 4.364 4.320 -0.000 0.000 0.201 137 K C 2.316 178.993 176.600 0.128 0.000 1.051 137 K CA 0.865 57.219 56.287 0.112 0.000 0.970 137 K CB 0.070 32.616 32.500 0.077 0.000 0.755 137 K HN 0.517 nan 8.250 nan 0.000 0.465 138 E N -0.489 119.787 120.200 0.126 0.000 2.076 138 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 138 E C 1.538 178.246 176.600 0.180 0.000 0.979 138 E CA 0.793 57.270 56.400 0.128 0.000 0.807 138 E CB -0.044 29.712 29.700 0.093 0.000 0.761 138 E HN 0.216 nan 8.360 nan 0.000 0.454 139 F N 1.156 121.148 119.950 0.070 0.000 2.113 139 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 139 F C 1.978 177.941 175.800 0.272 0.000 1.103 139 F CA 0.730 58.793 58.000 0.105 0.000 1.248 139 F CB -0.164 38.818 39.000 -0.030 0.000 0.999 139 F HN 0.008 nan 8.300 nan 0.000 0.475 140 L N 0.863 122.282 121.223 0.327 0.000 2.051 140 L HA -0.209 4.131 4.340 -0.000 0.000 0.214 140 L C 2.502 179.467 176.870 0.158 0.000 1.076 140 L CA 2.049 57.059 54.840 0.285 0.000 0.758 140 L CB -1.785 40.436 42.059 0.269 0.000 0.890 140 L HN 0.288 nan 8.230 nan 0.000 0.433 141 A N -1.354 121.547 122.820 0.134 0.000 1.835 141 A HA -0.305 4.015 4.320 -0.000 0.000 0.215 141 A C 2.168 179.797 177.584 0.075 0.000 1.199 141 A CA 1.780 53.874 52.037 0.096 0.000 0.615 141 A CB -1.614 17.447 19.000 0.102 0.000 0.838 141 A HN 0.661 nan 8.150 nan 0.000 0.444 142 W N 0.778 122.016 121.300 -0.105 0.000 2.290 142 W HA -0.289 4.371 4.660 -0.000 0.000 0.323 142 W C 2.401 178.809 176.519 -0.185 0.000 1.260 142 W CA 3.080 60.345 57.345 -0.133 0.000 1.266 142 W CB -0.476 28.898 29.460 -0.143 0.000 1.149 142 W HN 0.444 nan 8.180 nan 0.000 0.482 143 A N 0.731 123.521 122.820 -0.050 0.000 1.881 143 A HA -0.378 3.942 4.320 -0.000 0.000 0.219 143 A C 2.108 179.527 177.584 -0.274 0.000 1.215 143 A CA 2.718 54.612 52.037 -0.239 0.000 0.648 143 A CB -1.439 17.602 19.000 0.069 0.000 0.832 143 A HN 0.493 nan 8.150 nan 0.000 0.455 144 K N -0.636 119.690 120.400 -0.124 0.000 2.020 144 K HA -0.268 4.052 4.320 -0.000 0.000 0.212 144 K C 1.929 178.404 176.600 -0.209 0.000 1.050 144 K CA 2.088 58.303 56.287 -0.120 0.000 0.929 144 K CB -0.237 32.228 32.500 -0.060 0.000 0.714 144 K HN 0.388 nan 8.250 nan 0.000 0.443 145 E N -0.326 119.721 120.200 -0.255 0.000 2.455 145 E HA -0.111 4.239 4.350 -0.000 0.000 0.202 145 E C 0.754 177.104 176.600 -0.416 0.000 1.045 145 E CA 1.022 57.250 56.400 -0.286 0.000 0.872 145 E CB 0.051 29.599 29.700 -0.253 0.000 0.792 145 E HN 0.438 nan 8.360 nan 0.000 0.542 146 A N -1.384 121.098 122.820 -0.563 0.000 2.431 146 A HA 0.523 4.843 4.320 -0.000 0.000 0.239 146 A C 1.586 178.971 177.584 -0.332 0.000 1.230 146 A CA 0.435 52.114 52.037 -0.596 0.000 0.928 146 A CB 0.028 18.342 19.000 -1.143 0.000 1.006 146 A HN 0.356 nan 8.150 nan 0.000 0.520 147 G N -0.612 108.043 108.800 -0.242 0.000 2.157 147 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.239 147 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.239 147 G C 0.130 174.967 174.900 -0.105 0.000 0.982 147 G CA 0.202 45.213 45.100 -0.148 0.000 0.650 147 G HN 0.497 nan 8.290 nan 0.000 0.527 148 L N 2.388 123.554 121.223 -0.095 0.000 2.449 148 L HA 0.268 4.608 4.340 -0.000 0.000 0.255 148 L C 1.343 178.187 176.870 -0.043 0.000 1.167 148 L CA -0.121 54.742 54.840 0.038 0.000 1.090 148 L CB 0.303 42.521 42.059 0.264 0.000 1.385 148 L HN 0.313 nan 8.230 nan 0.000 0.411 149 D N 0.792 121.082 120.400 -0.182 0.000 2.269 149 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 149 D C 1.241 177.191 176.300 -0.583 0.000 0.963 149 D CA 0.937 54.783 54.000 -0.257 0.000 0.864 149 D CB 0.355 41.035 40.800 -0.200 0.000 0.936 149 D HN 0.546 nan 8.370 nan 0.000 0.505 150 G N 0.518 108.724 108.800 -0.990 0.000 2.164 150 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.212 150 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.212 150 G C 0.629 174.964 174.900 -0.941 0.000 1.031 150 G CA 0.513 44.426 45.100 -1.978 0.000 0.730 150 G HN 0.594 nan 8.290 nan 0.000 0.501 151 S N -1.592 113.818 115.700 -0.485 0.000 2.539 151 S HA 0.528 4.998 4.470 -0.000 0.000 0.221 151 S C 0.320 174.838 174.600 -0.138 0.000 0.987 151 S CA 0.438 58.486 58.200 -0.254 0.000 0.929 151 S CB 0.776 63.867 63.200 -0.182 0.000 0.832 151 S HN 0.603 nan 8.310 nan 0.000 0.492 152 E N 1.569 121.704 120.200 -0.110 0.000 2.356 152 E HA 0.465 4.815 4.350 -0.000 0.000 0.275 152 E C -0.966 175.710 176.600 0.126 0.000 0.904 152 E CA -0.774 55.631 56.400 0.008 0.000 0.757 152 E CB 2.050 31.759 29.700 0.017 0.000 1.232 152 E HN 0.305 nan 8.360 nan 0.000 0.442 153 S N 0.429 116.219 115.700 0.151 0.000 2.589 153 S HA 0.454 4.923 4.470 -0.000 0.000 0.265 153 S C 0.077 174.822 174.600 0.241 0.000 1.342 153 S CA -0.626 57.712 58.200 0.229 0.000 1.005 153 S CB 0.705 63.981 63.200 0.126 0.000 0.909 153 S HN 0.264 nan 8.310 nan 0.000 0.555 154 V N 1.547 121.610 119.914 0.247 0.000 2.808 154 V HA 0.429 4.549 4.120 -0.000 0.000 0.308 154 V C -1.066 175.083 176.094 0.093 0.000 1.099 154 V CA -0.801 61.622 62.300 0.205 0.000 0.920 154 V CB 1.764 33.787 31.823 0.334 0.000 1.014 154 V HN 0.879 nan 8.190 nan 0.000 0.425 155 L N 5.544 126.811 121.223 0.074 0.000 2.321 155 L HA 0.566 4.906 4.340 -0.000 0.000 0.272 155 L C -0.553 176.342 176.870 0.041 0.000 1.050 155 L CA -0.247 54.606 54.840 0.022 0.000 0.893 155 L CB 0.849 42.909 42.059 0.003 0.000 1.272 155 L HN 0.644 nan 8.230 nan 0.000 0.435 156 L N 6.480 127.706 121.223 0.005 0.000 2.433 156 L HA 0.298 4.638 4.340 -0.000 0.000 0.284 156 L C -0.660 176.204 176.870 -0.010 0.000 1.120 156 L CA 0.353 55.202 54.840 0.014 0.000 0.879 156 L CB 0.404 42.391 42.059 -0.120 0.000 1.232 156 L HN 0.380 nan 8.230 nan 0.000 0.454 157 V N 4.314 124.259 119.914 0.052 0.000 2.333 157 V HA 0.656 4.776 4.120 -0.000 0.000 0.274 157 V C 0.316 176.456 176.094 0.075 0.000 1.028 157 V CA -0.257 62.067 62.300 0.040 0.000 0.851 157 V CB 0.793 32.644 31.823 0.048 0.000 1.000 157 V HN 0.832 nan 8.190 nan 0.000 0.456 158 T N 2.437 117.004 114.554 0.022 0.000 2.885 158 T HA 0.542 4.892 4.350 -0.000 0.000 0.322 158 T C 0.867 175.565 174.700 -0.002 0.000 1.387 158 T CA 0.298 62.420 62.100 0.036 0.000 1.041 158 T CB 1.892 70.750 68.868 -0.017 0.000 1.287 158 T HN 0.674 nan 8.240 nan 0.000 0.491 159 G N 2.016 110.832 108.800 0.027 0.000 2.880 159 G HA2 0.089 4.049 3.960 -0.000 0.000 0.209 159 G HA3 0.089 4.049 3.960 -0.000 0.000 0.209 159 G C 0.626 175.515 174.900 -0.019 0.000 1.157 159 G CA -0.198 44.907 45.100 0.009 0.000 0.779 159 G HN 0.716 nan 8.290 nan 0.000 0.539 160 N N 1.379 120.055 118.700 -0.040 0.000 2.402 160 N HA 0.021 4.761 4.740 -0.000 0.000 0.252 160 N C 1.071 176.508 175.510 -0.122 0.000 1.118 160 N CA -0.203 52.803 53.050 -0.073 0.000 0.945 160 N CB 0.760 39.194 38.487 -0.088 0.000 1.147 160 N HN 0.078 nan 8.380 nan 0.000 0.495 161 E N 3.592 123.737 120.200 -0.092 0.000 2.097 161 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 161 E C 1.425 177.946 176.600 -0.131 0.000 1.000 161 E CA 1.184 57.524 56.400 -0.101 0.000 0.804 161 E CB 0.199 29.856 29.700 -0.071 0.000 0.740 161 E HN 0.677 nan 8.360 nan 0.000 0.454 162 L N -0.341 120.807 121.223 -0.125 0.000 2.056 162 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 162 L C 2.644 179.394 176.870 -0.199 0.000 1.078 162 L CA 0.577 55.337 54.840 -0.133 0.000 0.749 162 L CB -0.377 41.625 42.059 -0.095 0.000 0.901 162 L HN -0.016 nan 8.230 nan 0.000 0.433 163 V N -0.083 119.664 119.914 -0.278 0.000 2.255 163 V HA -0.368 3.752 4.120 -0.000 0.000 0.247 163 V C 2.734 178.563 176.094 -0.441 0.000 1.051 163 V CA 2.180 64.209 62.300 -0.452 0.000 1.018 163 V CB -0.484 30.865 31.823 -0.789 0.000 0.641 163 V HN 0.429 nan 8.190 nan 0.000 0.445 164 R N -0.053 120.226 120.500 -0.369 0.000 2.103 164 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 164 R C 2.414 178.538 176.300 -0.293 0.000 1.142 164 R CA 1.796 57.701 56.100 -0.325 0.000 0.960 164 R CB -0.269 29.897 30.300 -0.223 0.000 0.858 164 R HN 0.453 nan 8.270 nan 0.000 0.439 165 R N -0.483 119.882 120.500 -0.226 0.000 2.189 165 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 165 R C 2.085 178.268 176.300 -0.194 0.000 1.092 165 R CA 0.993 56.985 56.100 -0.179 0.000 0.989 165 R CB -0.176 30.049 30.300 -0.126 0.000 0.876 165 R HN 0.294 nan 8.270 nan 0.000 0.457 166 A N 1.470 124.146 122.820 -0.239 0.000 1.843 166 A HA 0.073 4.393 4.320 -0.000 0.000 0.213 166 A C 2.320 179.711 177.584 -0.322 0.000 1.202 166 A CA 1.147 53.065 52.037 -0.199 0.000 0.607 166 A CB -0.528 18.413 19.000 -0.097 0.000 0.847 166 A HN 0.300 nan 8.150 nan 0.000 0.445 167 A N -0.661 121.750 122.820 -0.682 0.000 2.121 167 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 167 A C 2.050 179.304 177.584 -0.550 0.000 1.154 167 A CA 1.305 52.802 52.037 -0.901 0.000 0.679 167 A CB -0.492 17.523 19.000 -1.640 0.000 0.795 167 A HN 0.528 nan 8.150 nan 0.000 0.458 168 R N -0.061 120.201 120.500 -0.397 0.000 2.133 168 R HA -0.218 4.122 4.340 -0.000 0.000 0.245 168 R C 2.100 178.264 176.300 -0.227 0.000 1.137 168 R CA 2.106 58.040 56.100 -0.278 0.000 0.947 168 R CB -0.415 29.763 30.300 -0.204 0.000 0.865 168 R HN 0.745 nan 8.270 nan 0.000 0.437 169 N N -0.077 118.510 118.700 -0.188 0.000 2.512 169 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 169 N C -0.550 174.875 175.510 -0.141 0.000 1.073 169 N CA -0.177 52.795 53.050 -0.130 0.000 0.911 169 N CB 0.145 38.584 38.487 -0.081 0.000 0.964 169 N HN -0.040 nan 8.380 nan 0.000 0.447 170 L N 2.395 123.471 121.223 -0.245 0.000 2.534 170 L HA 0.062 4.402 4.340 -0.000 0.000 0.271 170 L C -1.180 175.517 176.870 -0.287 0.000 1.178 170 L CA -0.821 53.820 54.840 -0.330 0.000 0.907 170 L CB 0.699 42.322 42.059 -0.728 0.000 1.164 170 L HN 0.081 nan 8.230 nan 0.000 0.482 171 P HA -0.123 nan 4.420 nan 0.000 0.234 171 P C 0.442 177.826 177.300 0.139 0.000 1.167 171 P CA 1.050 64.181 63.100 0.051 0.000 0.763 171 P CB 0.021 31.800 31.700 0.132 0.000 0.835 172 W N -1.156 120.154 121.300 0.016 0.000 2.846 172 W HA 0.478 5.138 4.660 -0.000 0.000 0.391 172 W C -1.034 175.499 176.519 0.023 0.000 1.011 172 W CA -0.379 56.980 57.345 0.022 0.000 1.832 172 W CB -0.074 29.410 29.460 0.040 0.000 1.151 172 W HN -0.346 nan 8.180 nan 0.000 0.582 173 V N 3.248 122.971 119.914 -0.318 0.000 2.444 173 V HA 0.295 4.415 4.120 -0.000 0.000 0.294 173 V C -0.091 175.862 176.094 -0.235 0.000 1.022 173 V CA -0.937 61.148 62.300 -0.358 0.000 0.850 173 V CB 1.792 33.191 31.823 -0.707 0.000 0.992 173 V HN -0.063 nan 8.190 nan 0.000 0.426 174 V N 3.621 123.449 119.914 -0.143 0.000 2.293 174 V HA 0.603 4.723 4.120 -0.000 0.000 0.275 174 V C 0.208 176.223 176.094 -0.133 0.000 1.021 174 V CA 0.197 62.424 62.300 -0.123 0.000 0.815 174 V CB 1.265 33.042 31.823 -0.078 0.000 1.025 174 V HN 0.944 nan 8.190 nan 0.000 0.448 175 T N 5.799 120.248 114.554 -0.175 0.000 2.816 175 T HA 0.703 5.053 4.350 -0.000 0.000 0.282 175 T C -0.752 173.875 174.700 -0.121 0.000 0.993 175 T CA -0.107 61.884 62.100 -0.182 0.000 0.994 175 T CB 1.083 69.795 68.868 -0.260 0.000 1.025 175 T HN 1.433 nan 8.240 nan 0.000 0.529 176 L N 1.935 123.095 121.223 -0.105 0.000 3.206 176 L HA 0.593 4.933 4.340 -0.000 0.000 0.260 176 L C -0.592 176.249 176.870 -0.048 0.000 0.959 176 L CA -0.235 54.565 54.840 -0.067 0.000 1.061 176 L CB 0.582 42.612 42.059 -0.047 0.000 1.760 176 L HN 0.913 nan 8.230 nan 0.000 0.495 177 A N 6.374 129.171 122.820 -0.039 0.000 2.498 177 A HA 0.505 4.825 4.320 -0.000 0.000 0.239 177 A C -1.584 176.003 177.584 0.004 0.000 1.068 177 A CA -0.250 51.775 52.037 -0.020 0.000 0.766 177 A CB -0.279 18.709 19.000 -0.019 0.000 1.003 177 A HN 0.719 nan 8.150 nan 0.000 0.497 178 P HA -0.208 nan 4.420 nan 0.000 0.219 178 P C 0.479 177.808 177.300 0.049 0.000 1.144 178 P CA 1.488 64.618 63.100 0.050 0.000 0.806 178 P CB 0.261 32.005 31.700 0.073 0.000 0.771 179 E N 0.008 120.228 120.200 0.033 0.000 2.208 179 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 179 E C 2.363 178.983 176.600 0.033 0.000 0.988 179 E CA 1.286 57.706 56.400 0.032 0.000 0.828 179 E CB -1.373 28.338 29.700 0.018 0.000 0.763 179 E HN 0.311 nan 8.360 nan 0.000 0.478 180 G N 1.333 110.146 108.800 0.021 0.000 2.484 180 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 180 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 180 G C 0.645 175.564 174.900 0.031 0.000 1.219 180 G CA -0.064 45.046 45.100 0.018 0.000 0.791 180 G HN 0.274 nan 8.290 nan 0.000 0.550 181 L N 1.932 123.169 121.223 0.023 0.000 4.053 181 L HA -0.153 4.187 4.340 -0.000 0.000 0.479 181 L C -0.128 176.771 176.870 0.049 0.000 0.886 181 L CA 1.097 55.947 54.840 0.016 0.000 0.766 181 L CB -1.805 40.264 42.059 0.017 0.000 1.153 181 L HN 0.733 nan 8.230 nan 0.000 0.861 182 N N 0.637 119.365 118.700 0.046 0.000 2.240 182 N HA 0.411 5.151 4.740 -0.000 0.000 0.302 182 N C 0.613 176.171 175.510 0.080 0.000 1.106 182 N CA -0.393 52.707 53.050 0.083 0.000 0.778 182 N CB 1.775 40.313 38.487 0.084 0.000 1.431 182 N HN 0.017 nan 8.380 nan 0.000 0.479 183 V N 1.162 121.142 119.914 0.109 0.000 2.343 183 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 183 V C 1.743 177.898 176.094 0.102 0.000 1.051 183 V CA 1.480 63.838 62.300 0.095 0.000 1.036 183 V CB -1.275 30.614 31.823 0.111 0.000 0.654 183 V HN 0.784 nan 8.190 nan 0.000 0.451 184 Y N 2.337 122.645 120.300 0.015 0.000 2.102 184 Y HA -0.257 4.293 4.550 -0.000 0.000 0.280 184 Y C 2.253 178.154 175.900 0.002 0.000 1.178 184 Y CA 2.469 60.569 58.100 -0.001 0.000 1.146 184 Y CB -0.728 37.712 38.460 -0.033 0.000 0.968 184 Y HN 0.408 nan 8.280 nan 0.000 0.504 185 D N -0.003 120.336 120.400 -0.101 0.000 2.097 185 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 185 D C 2.443 178.666 176.300 -0.128 0.000 0.984 185 D CA 1.416 55.307 54.000 -0.181 0.000 0.826 185 D CB -0.351 40.411 40.800 -0.064 0.000 0.973 185 D HN 0.339 nan 8.370 nan 0.000 0.460 186 I N 1.081 121.615 120.570 -0.059 0.000 2.236 186 I HA -0.223 3.947 4.170 -0.000 0.000 0.249 186 I C 2.258 178.349 176.117 -0.043 0.000 1.102 186 I CA 0.972 62.247 61.300 -0.041 0.000 1.365 186 I CB -0.671 37.316 38.000 -0.021 0.000 1.051 186 I HN -0.063 nan 8.210 nan 0.000 0.420 187 V N 0.306 120.183 119.914 -0.062 0.000 2.878 187 V HA -0.097 4.023 4.120 -0.000 0.000 0.250 187 V C 2.477 178.510 176.094 -0.102 0.000 1.075 187 V CA 0.922 63.190 62.300 -0.052 0.000 1.096 187 V CB -0.580 31.238 31.823 -0.009 0.000 0.724 187 V HN 0.336 nan 8.190 nan 0.000 0.467 188 R N 0.993 121.362 120.500 -0.220 0.000 2.081 188 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 188 R C 1.337 177.576 176.300 -0.102 0.000 1.131 188 R CA 1.478 57.440 56.100 -0.230 0.000 0.960 188 R CB -0.572 29.501 30.300 -0.378 0.000 0.856 188 R HN 0.670 nan 8.270 nan 0.000 0.436 189 T N -1.317 113.192 114.554 -0.075 0.000 2.874 189 T HA 0.157 4.507 4.350 -0.000 0.000 0.281 189 T C 0.719 175.426 174.700 0.011 0.000 0.994 189 T CA -0.715 61.378 62.100 -0.011 0.000 1.015 189 T CB 1.764 70.633 68.868 0.001 0.000 1.028 189 T HN 0.126 nan 8.240 nan 0.000 0.523 190 E N -0.147 120.078 120.200 0.042 0.000 2.364 190 E HA 0.151 4.501 4.350 -0.000 0.000 0.196 190 E C 0.672 177.303 176.600 0.052 0.000 0.990 190 E CA 0.153 56.578 56.400 0.042 0.000 0.886 190 E CB 0.424 30.151 29.700 0.044 0.000 0.866 190 E HN 0.424 nan 8.360 nan 0.000 0.493 191 R N 0.935 121.480 120.500 0.075 0.000 2.599 191 R HA 0.427 4.767 4.340 -0.000 0.000 0.295 191 R C -1.294 175.057 176.300 0.084 0.000 0.963 191 R CA -0.516 55.635 56.100 0.085 0.000 0.883 191 R CB 1.635 32.006 30.300 0.118 0.000 1.171 191 R HN -0.007 nan 8.270 nan 0.000 0.450 192 L N 4.719 125.986 121.223 0.073 0.000 2.297 192 L HA 0.427 4.767 4.340 -0.000 0.000 0.277 192 L C -1.269 175.660 176.870 0.099 0.000 1.040 192 L CA -0.710 54.170 54.840 0.067 0.000 0.867 192 L CB 1.258 43.340 42.059 0.038 0.000 1.244 192 L HN 0.376 nan 8.230 nan 0.000 0.433 193 V N 6.550 126.548 119.914 0.141 0.000 2.357 193 V HA 0.499 4.619 4.120 -0.000 0.000 0.284 193 V C 0.073 176.294 176.094 0.211 0.000 1.018 193 V CA -0.370 62.049 62.300 0.199 0.000 0.841 193 V CB 1.455 33.465 31.823 0.311 0.000 0.991 193 V HN 0.807 nan 8.190 nan 0.000 0.437 194 M N 2.562 122.281 119.600 0.197 0.000 2.371 194 M HA 0.666 5.146 4.480 -0.000 0.000 0.287 194 M C -1.120 175.304 176.300 0.205 0.000 1.149 194 M CA -0.854 54.579 55.300 0.221 0.000 0.929 194 M CB 2.118 34.837 32.600 0.198 0.000 1.683 194 M HN 0.555 nan 8.290 nan 0.000 0.470 195 D N 2.369 122.912 120.400 0.238 0.000 2.384 195 D HA 0.243 4.883 4.640 -0.000 0.000 0.244 195 D C 0.876 177.278 176.300 0.171 0.000 1.251 195 D CA -0.506 53.586 54.000 0.152 0.000 0.961 195 D CB 0.803 41.720 40.800 0.195 0.000 1.116 195 D HN 0.773 nan 8.370 nan 0.000 0.484 196 L N -0.707 120.580 121.223 0.107 0.000 2.013 196 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 196 L C 0.733 177.750 176.870 0.246 0.000 1.073 196 L CA 1.501 56.428 54.840 0.145 0.000 0.753 196 L CB -0.675 41.430 42.059 0.077 0.000 0.890 196 L HN 0.427 nan 8.230 nan 0.000 0.432 197 D N -1.582 118.929 120.400 0.185 0.000 2.384 197 D HA 0.310 4.950 4.640 -0.000 0.000 0.244 197 D C 1.082 177.511 176.300 0.215 0.000 1.251 197 D CA 0.829 54.932 54.000 0.173 0.000 0.961 197 D CB 0.591 41.466 40.800 0.125 0.000 1.116 197 D HN 0.214 nan 8.370 nan 0.000 0.484 198 A N -0.013 122.913 122.820 0.177 0.000 2.070 198 A HA -0.241 4.079 4.320 -0.000 0.000 0.231 198 A C 1.618 179.359 177.584 0.262 0.000 0.501 198 A CA 1.870 54.017 52.037 0.184 0.000 1.119 198 A CB -2.318 16.787 19.000 0.175 0.000 1.430 198 A HN 0.751 nan 8.150 nan 0.000 0.706 199 W N 0.930 122.323 121.300 0.154 0.000 2.584 199 W HA 0.018 4.678 4.660 0.000 0.000 0.264 199 W C 1.566 178.216 176.519 0.219 0.000 1.264 199 W CA 1.787 59.269 57.345 0.228 0.000 1.306 199 W CB -0.062 29.494 29.460 0.161 0.000 1.110 199 W HN 0.556 nan 8.180 nan 0.000 0.606 200 E N 0.293 120.618 120.200 0.208 0.000 2.086 200 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 200 E C 2.167 178.759 176.600 -0.013 0.000 0.975 200 E CA 0.798 57.245 56.400 0.078 0.000 0.813 200 E CB -0.944 28.832 29.700 0.128 0.000 0.768 200 E HN 0.156 nan 8.360 nan 0.000 0.457 201 V N 1.268 121.209 119.914 0.046 0.000 2.759 201 V HA -0.174 3.946 4.120 -0.000 0.000 0.256 201 V C 1.883 177.980 176.094 0.005 0.000 1.080 201 V CA 1.224 63.538 62.300 0.022 0.000 1.101 201 V CB -0.441 31.415 31.823 0.055 0.000 0.698 201 V HN 0.166 nan 8.190 nan 0.000 0.477 202 F N 0.854 120.717 119.950 -0.145 0.000 2.219 202 F HA 0.034 4.561 4.527 -0.000 0.000 0.294 202 F C 2.130 177.749 175.800 -0.301 0.000 1.086 202 F CA 1.910 59.784 58.000 -0.211 0.000 1.330 202 F CB -0.374 38.468 39.000 -0.262 0.000 1.047 202 F HN 0.200 nan 8.300 nan 0.000 0.495 203 Q N 0.533 119.875 119.800 -0.762 0.000 2.436 203 Q HA -0.070 4.270 4.340 -0.000 0.000 0.209 203 Q C 1.377 177.090 176.000 -0.478 0.000 0.965 203 Q CA 1.625 56.934 55.803 -0.822 0.000 0.910 203 Q CB -0.407 27.985 28.738 -0.576 0.000 0.980 203 Q HN 0.625 nan 8.270 nan 0.000 0.491 204 N N -1.222 117.284 118.700 -0.323 0.000 2.415 204 N HA 0.051 4.791 4.740 -0.000 0.000 0.174 204 N C 1.136 176.535 175.510 -0.185 0.000 1.048 204 N CA -0.235 52.696 53.050 -0.198 0.000 0.895 204 N CB 0.270 38.692 38.487 -0.108 0.000 1.036 204 N HN 0.021 nan 8.380 nan 0.000 0.449 205 R N 0.904 121.284 120.500 -0.200 0.000 2.303 205 R HA -0.055 4.285 4.340 -0.000 0.000 0.225 205 R C -0.081 176.119 176.300 -0.167 0.000 1.114 205 R CA 0.677 56.697 56.100 -0.132 0.000 1.007 205 R CB -0.257 30.006 30.300 -0.062 0.000 0.861 205 R HN 0.219 nan 8.270 nan 0.000 0.471 206 I N -0.936 119.477 120.570 -0.262 0.000 2.531 206 I HA 0.485 4.655 4.170 -0.000 0.000 0.283 206 I C -0.561 175.426 176.117 -0.216 0.000 1.083 206 I CA -0.282 60.881 61.300 -0.229 0.000 1.071 206 I CB 1.495 39.335 38.000 -0.267 0.000 1.210 206 I HN 0.161 nan 8.210 nan 0.000 0.450 207 G N 0.000 108.714 108.800 -0.143 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 45.031 45.100 -0.116 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925