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 3bx7_1_A DATA FIRST_RESID 6 DATA SEQUENCE DLIPAPPLSK VPLQQNFQDN QFHGKWYVVG LAGNRILRDD QHPMNMYATI DATA SEQUENCE YELKEDKSYN VTSVISSHKK cEYTIATFVP GSQPGEFTLG NIKSYGDKTS DATA SEQUENCE YLVRVVSTDY NQYAVVFFKL AEDNAEFFAI TIYGRTKELA SELKENFIRF DATA SEQUENCE SKSLGLPENH IVFPVPIDQc IDG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.321 176.300 0.034 0.000 2.045 6 D CA 0.000 54.014 54.000 0.023 0.000 0.868 6 D CB 0.000 40.817 40.800 0.028 0.000 0.688 7 L N 1.714 122.955 121.223 0.030 0.000 2.331 7 L HA 0.371 4.711 4.340 -0.000 0.000 0.278 7 L C 0.337 177.233 176.870 0.044 0.000 1.106 7 L CA -0.194 54.673 54.840 0.046 0.000 0.824 7 L CB 0.558 42.631 42.059 0.022 0.000 1.142 7 L HN 0.001 nan 8.230 nan 0.000 0.443 8 I N 7.554 128.168 120.570 0.073 0.000 2.821 8 I HA 0.005 4.175 4.170 -0.000 0.000 0.294 8 I C -1.637 174.574 176.117 0.157 0.000 1.210 8 I CA -1.131 60.222 61.300 0.088 0.000 1.430 8 I CB 0.109 38.160 38.000 0.086 0.000 1.356 8 I HN 0.509 nan 8.210 nan 0.000 0.563 9 P HA 0.092 nan 4.420 nan 0.000 0.271 9 P C -0.622 176.629 177.300 -0.083 0.000 1.218 9 P CA -0.441 62.661 63.100 0.004 0.000 0.780 9 P CB 0.787 32.459 31.700 -0.047 0.000 0.901 10 A N 5.009 127.716 122.820 -0.188 0.000 2.511 10 A HA 0.332 4.652 4.320 -0.000 0.000 0.242 10 A C -1.624 175.663 177.584 -0.496 0.000 1.069 10 A CA -0.908 50.776 52.037 -0.588 0.000 0.763 10 A CB -1.221 17.620 19.000 -0.264 0.000 1.001 10 A HN 0.474 nan 8.150 nan 0.000 0.498 11 P HA 0.265 nan 4.420 nan 0.000 0.274 11 P C -2.705 174.431 177.300 -0.273 0.000 1.237 11 P CA -1.258 61.615 63.100 -0.377 0.000 0.793 11 P CB -0.080 31.387 31.700 -0.388 0.000 0.977 12 P HA 0.132 nan 4.420 nan 0.000 0.271 12 P C 1.251 178.429 177.300 -0.204 0.000 1.216 12 P CA -0.086 62.914 63.100 -0.166 0.000 0.771 12 P CB 0.850 32.474 31.700 -0.126 0.000 0.864 13 L N 2.132 123.235 121.223 -0.199 0.000 2.351 13 L HA -0.206 4.134 4.340 -0.000 0.000 0.220 13 L C 2.456 179.199 176.870 -0.212 0.000 1.127 13 L CA 1.903 56.590 54.840 -0.255 0.000 0.786 13 L CB -0.940 41.001 42.059 -0.196 0.000 0.914 13 L HN 0.485 nan 8.230 nan 0.000 0.443 14 S N -0.633 114.976 115.700 -0.152 0.000 2.474 14 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 14 S C 1.703 176.240 174.600 -0.106 0.000 0.997 14 S CA 0.679 58.810 58.200 -0.115 0.000 0.949 14 S CB -0.173 62.975 63.200 -0.088 0.000 0.766 14 S HN 0.458 nan 8.310 nan 0.000 0.517 15 K N 0.672 120.994 120.400 -0.129 0.000 2.404 15 K HA 0.250 4.570 4.320 -0.000 0.000 0.194 15 K C -0.636 175.939 176.600 -0.043 0.000 1.023 15 K CA 0.043 56.279 56.287 -0.084 0.000 1.094 15 K CB 0.630 33.066 32.500 -0.107 0.000 0.841 15 K HN 0.238 nan 8.250 nan 0.000 0.523 16 V N 3.736 123.561 119.914 -0.149 0.000 2.293 16 V HA 0.195 4.315 4.120 -0.000 0.000 0.275 16 V C -2.358 173.658 176.094 -0.130 0.000 1.021 16 V CA -2.107 60.110 62.300 -0.139 0.000 0.815 16 V CB 0.667 32.131 31.823 -0.598 0.000 1.025 16 V HN 0.016 nan 8.190 nan 0.000 0.448 17 P HA 0.158 nan 4.420 nan 0.000 0.269 17 P C -0.764 176.460 177.300 -0.127 0.000 1.217 17 P CA -0.261 62.774 63.100 -0.109 0.000 0.783 17 P CB 0.599 32.218 31.700 -0.134 0.000 0.898 18 L N 1.629 122.786 121.223 -0.111 0.000 2.356 18 L HA 0.407 4.747 4.340 -0.000 0.000 0.277 18 L C -0.448 176.375 176.870 -0.079 0.000 0.996 18 L CA -0.972 53.800 54.840 -0.114 0.000 0.822 18 L CB 1.571 43.562 42.059 -0.113 0.000 1.256 18 L HN 0.166 nan 8.230 nan 0.000 0.413 19 Q N 3.263 123.018 119.800 -0.075 0.000 2.263 19 Q HA 0.091 4.430 4.340 -0.000 0.000 0.289 19 Q C -0.681 175.342 176.000 0.039 0.000 1.061 19 Q CA 0.572 56.368 55.803 -0.012 0.000 0.927 19 Q CB 0.512 29.266 28.738 0.026 0.000 1.154 19 Q HN 0.685 nan 8.270 nan 0.000 0.378 20 Q N 3.457 123.282 119.800 0.042 0.000 2.327 20 Q HA 0.195 4.535 4.340 -0.000 0.000 0.254 20 Q C -0.501 175.562 176.000 0.104 0.000 0.952 20 Q CA -0.351 55.485 55.803 0.055 0.000 0.884 20 Q CB 0.543 29.302 28.738 0.034 0.000 1.224 20 Q HN 0.698 nan 8.270 nan 0.000 0.422 21 N N 1.149 119.910 118.700 0.101 0.000 2.705 21 N HA -0.240 4.500 4.740 -0.000 0.000 0.255 21 N C -1.060 174.561 175.510 0.184 0.000 1.008 21 N CA 0.780 53.900 53.050 0.116 0.000 0.742 21 N CB -1.374 37.161 38.487 0.080 0.000 0.906 21 N HN 0.702 nan 8.380 nan 0.000 0.541 22 F N 1.225 121.218 119.950 0.071 0.000 2.608 22 F HA -0.049 4.478 4.527 -0.000 0.000 0.380 22 F C 0.805 176.716 175.800 0.186 0.000 1.083 22 F CA 0.318 58.396 58.000 0.131 0.000 1.266 22 F CB 0.570 39.592 39.000 0.037 0.000 1.076 22 F HN 0.053 nan 8.300 nan 0.000 0.574 23 Q N 6.197 125.723 119.800 -0.456 0.000 2.431 23 Q HA 0.084 4.424 4.340 -0.000 0.000 0.249 23 Q C 0.659 176.332 176.000 -0.544 0.000 1.025 23 Q CA -0.353 55.212 55.803 -0.397 0.000 0.835 23 Q CB 1.086 29.564 28.738 -0.432 0.000 1.207 23 Q HN 0.799 nan 8.270 nan 0.000 0.490 24 D N 1.874 122.136 120.400 -0.230 0.000 2.218 24 D HA -0.206 4.434 4.640 -0.000 0.000 0.204 24 D C 0.735 177.225 176.300 0.317 0.000 0.976 24 D CA 1.129 55.256 54.000 0.212 0.000 0.853 24 D CB -0.084 40.956 40.800 0.400 0.000 0.939 24 D HN 0.439 nan 8.370 nan 0.000 0.481 25 N N -0.373 118.415 118.700 0.147 0.000 2.515 25 N HA -0.072 4.667 4.740 -0.000 0.000 0.191 25 N C 1.048 176.721 175.510 0.273 0.000 1.182 25 N CA 0.372 53.547 53.050 0.209 0.000 0.879 25 N CB -0.018 38.509 38.487 0.067 0.000 0.984 25 N HN 0.343 nan 8.380 nan 0.000 0.453 26 Q N -1.568 118.291 119.800 0.099 0.000 2.211 26 Q HA 0.234 4.574 4.340 -0.000 0.000 0.242 26 Q C 0.173 176.204 176.000 0.053 0.000 0.825 26 Q CA -0.204 55.539 55.803 -0.101 0.000 0.951 26 Q CB 0.191 28.552 28.738 -0.630 0.000 1.130 26 Q HN 0.383 nan 8.270 nan 0.000 0.496 27 F N 2.152 122.191 119.950 0.149 0.000 2.754 27 F HA 0.032 4.559 4.527 -0.000 0.000 0.297 27 F C 1.281 177.188 175.800 0.179 0.000 1.122 27 F CA -0.265 57.920 58.000 0.309 0.000 1.400 27 F CB 0.437 39.676 39.000 0.399 0.000 1.117 27 F HN 0.065 nan 8.300 nan 0.000 0.587 28 H N -0.071 119.214 119.070 0.357 0.000 2.801 28 H HA 0.462 5.018 4.556 -0.000 0.000 0.377 28 H C 0.733 176.045 175.328 -0.026 0.000 1.304 28 H CA 0.564 56.775 56.048 0.272 0.000 1.451 28 H CB -0.066 29.881 29.762 0.308 0.000 1.474 28 H HN 0.311 nan 8.280 nan 0.000 0.620 29 G N 0.039 108.870 108.800 0.052 0.000 2.498 29 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.651 29 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.651 29 G C -1.003 173.726 174.900 -0.286 0.000 1.284 29 G CA -0.267 44.735 45.100 -0.164 0.000 0.950 29 G HN 0.895 nan 8.290 nan 0.000 0.511 30 K N -0.589 119.582 120.400 -0.382 0.000 2.234 30 K HA 0.539 4.858 4.320 -0.000 0.000 0.282 30 K C -1.059 175.171 176.600 -0.616 0.000 1.039 30 K CA -0.642 55.401 56.287 -0.407 0.000 0.928 30 K CB 0.636 32.907 32.500 -0.382 0.000 1.039 30 K HN 0.463 nan 8.250 nan 0.000 0.470 31 W N 3.904 124.923 121.300 -0.468 0.000 2.683 31 W HA 0.292 4.952 4.660 -0.000 0.000 0.329 31 W C -1.012 175.272 176.519 -0.390 0.000 1.037 31 W CA -0.755 56.309 57.345 -0.469 0.000 1.232 31 W CB 1.024 29.963 29.460 -0.868 0.000 1.390 31 W HN 0.464 nan 8.180 nan 0.000 0.465 32 Y N 1.887 122.291 120.300 0.174 0.000 2.299 32 Y HA 0.328 4.878 4.550 -0.000 0.000 0.326 32 Y C 0.591 176.595 175.900 0.173 0.000 1.164 32 Y CA -0.683 57.480 58.100 0.106 0.000 1.234 32 Y CB 0.771 39.272 38.460 0.068 0.000 1.219 32 Y HN -0.000 nan 8.280 nan 0.000 0.497 33 V N 5.327 125.317 119.914 0.127 0.000 2.352 33 V HA -0.009 4.111 4.120 -0.000 0.000 0.253 33 V C 0.594 176.690 176.094 0.002 0.000 1.083 33 V CA -0.008 62.274 62.300 -0.030 0.000 0.993 33 V CB -0.088 31.414 31.823 -0.536 0.000 1.111 33 V HN 0.833 nan 8.190 nan 0.000 0.490 34 V N 3.764 123.702 119.914 0.040 0.000 2.725 34 V HA 0.275 4.395 4.120 -0.000 0.000 0.247 34 V C 1.235 177.340 176.094 0.017 0.000 1.058 34 V CA 1.410 63.751 62.300 0.068 0.000 1.080 34 V CB 0.036 31.920 31.823 0.102 0.000 0.713 34 V HN 0.844 nan 8.190 nan 0.000 0.465 35 G N -0.238 108.413 108.800 -0.250 0.000 2.667 35 G HA2 0.623 4.583 3.960 -0.000 0.000 0.298 35 G HA3 0.623 4.583 3.960 -0.000 0.000 0.298 35 G C -2.201 172.453 174.900 -0.409 0.000 1.377 35 G CA -0.369 44.409 45.100 -0.537 0.000 0.964 35 G HN 0.015 nan 8.290 nan 0.000 0.493 36 L N 1.145 122.260 121.223 -0.179 0.000 2.505 36 L HA 0.889 5.229 4.340 -0.000 0.000 0.266 36 L C -0.476 176.446 176.870 0.086 0.000 0.954 36 L CA -0.467 54.393 54.840 0.032 0.000 0.852 36 L CB 1.746 43.805 42.059 0.000 0.000 1.282 36 L HN 1.172 nan 8.230 nan 0.000 0.403 37 A N 2.690 125.600 122.820 0.150 0.000 2.515 37 A HA 1.059 5.379 4.320 -0.000 0.000 0.296 37 A C -0.435 177.100 177.584 -0.082 0.000 1.094 37 A CA -0.015 52.021 52.037 -0.003 0.000 0.718 37 A CB 1.837 20.765 19.000 -0.119 0.000 1.307 37 A HN 1.478 nan 8.150 nan 0.000 0.408 38 G N -0.075 108.621 108.800 -0.175 0.000 2.338 38 G HA2 0.408 4.368 3.960 -0.000 0.000 0.295 38 G HA3 0.408 4.368 3.960 -0.000 0.000 0.295 38 G C -0.194 174.491 174.900 -0.358 0.000 1.461 38 G CA 0.046 44.895 45.100 -0.419 0.000 0.817 38 G HN 1.203 nan 8.290 nan 0.000 0.556 39 N N -0.683 117.647 118.700 -0.617 0.000 2.571 39 N HA -0.027 4.713 4.740 -0.000 0.000 0.189 39 N C 1.276 176.794 175.510 0.013 0.000 1.154 39 N CA 0.576 53.515 53.050 -0.184 0.000 0.907 39 N CB 0.172 38.569 38.487 -0.150 0.000 0.977 39 N HN 0.533 nan 8.380 nan 0.000 0.449 40 R N -0.594 119.874 120.500 -0.052 0.000 2.446 40 R HA 0.302 4.642 4.340 -0.000 0.000 0.254 40 R C -0.212 176.024 176.300 -0.106 0.000 0.918 40 R CA -0.410 55.671 56.100 -0.032 0.000 1.069 40 R CB 0.744 31.045 30.300 0.001 0.000 1.194 40 R HN 0.122 nan 8.270 nan 0.000 0.534 41 I N 1.935 122.426 120.570 -0.132 0.000 2.474 41 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 41 I C -0.225 175.733 176.117 -0.265 0.000 1.048 41 I CA -0.617 60.596 61.300 -0.145 0.000 1.383 41 I CB 1.005 38.948 38.000 -0.096 0.000 1.412 41 I HN -0.077 nan 8.210 nan 0.000 0.531 42 L N 6.581 127.684 121.223 -0.200 0.000 2.482 42 L HA 0.411 4.751 4.340 -0.000 0.000 0.269 42 L C -0.144 176.672 176.870 -0.089 0.000 0.967 42 L CA -0.435 54.272 54.840 -0.222 0.000 0.851 42 L CB 1.393 43.325 42.059 -0.211 0.000 1.242 42 L HN 0.608 nan 8.230 nan 0.000 0.404 43 R N 3.071 123.541 120.500 -0.049 0.000 2.442 43 R HA 0.311 4.651 4.340 -0.000 0.000 0.291 43 R C -1.178 175.136 176.300 0.025 0.000 1.069 43 R CA 0.069 56.178 56.100 0.014 0.000 1.022 43 R CB 0.506 30.837 30.300 0.052 0.000 0.976 43 R HN 0.697 nan 8.270 nan 0.000 0.443 44 D N 3.124 123.552 120.400 0.047 0.000 2.479 44 D HA 0.097 4.737 4.640 -0.000 0.000 0.246 44 D C -0.315 176.012 176.300 0.045 0.000 1.336 44 D CA -0.505 53.527 54.000 0.054 0.000 0.967 44 D CB 1.409 42.269 40.800 0.100 0.000 1.275 44 D HN 0.518 nan 8.370 nan 0.000 0.577 45 D N 1.763 122.176 120.400 0.022 0.000 2.309 45 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 45 D C 1.313 177.590 176.300 -0.039 0.000 0.968 45 D CA 0.773 54.778 54.000 0.008 0.000 0.882 45 D CB 0.527 41.332 40.800 0.008 0.000 0.918 45 D HN 0.474 nan 8.370 nan 0.000 0.503 46 Q N -0.169 119.571 119.800 -0.101 0.000 2.389 46 Q HA -0.016 4.324 4.340 -0.000 0.000 0.204 46 Q C 0.283 176.020 176.000 -0.438 0.000 0.944 46 Q CA 0.771 56.414 55.803 -0.265 0.000 0.908 46 Q CB 0.267 28.799 28.738 -0.344 0.000 1.002 46 Q HN 0.489 nan 8.270 nan 0.000 0.493 47 H N 0.407 119.483 119.070 0.010 0.000 2.380 47 H HA 0.264 4.820 4.556 -0.000 0.000 0.231 47 H C -2.164 173.174 175.328 0.017 0.000 1.415 47 H CA -1.888 54.165 56.048 0.009 0.000 1.433 47 H CB 0.785 30.546 29.762 -0.001 0.000 1.544 47 H HN 0.088 nan 8.280 nan 0.000 0.503 48 P HA 0.041 nan 4.420 nan 0.000 0.271 48 P C 0.286 177.642 177.300 0.093 0.000 1.216 48 P CA -0.308 62.844 63.100 0.088 0.000 0.776 48 P CB 1.424 33.164 31.700 0.067 0.000 0.881 49 M N 3.217 122.872 119.600 0.090 0.000 2.180 49 M HA 0.170 4.650 4.480 -0.000 0.000 0.358 49 M C -0.039 176.323 176.300 0.103 0.000 1.233 49 M CA -0.399 54.954 55.300 0.088 0.000 1.114 49 M CB 0.354 33.006 32.600 0.087 0.000 1.594 49 M HN 0.206 nan 8.290 nan 0.000 0.467 50 N N 4.897 123.658 118.700 0.101 0.000 2.525 50 N HA 0.199 4.939 4.740 -0.000 0.000 0.271 50 N C -0.475 175.136 175.510 0.168 0.000 1.194 50 N CA -0.088 53.029 53.050 0.111 0.000 0.964 50 N CB 1.079 39.620 38.487 0.090 0.000 1.126 50 N HN 0.791 nan 8.380 nan 0.000 0.452 51 M N 2.666 122.359 119.600 0.156 0.000 2.243 51 M HA 0.153 4.632 4.480 -0.000 0.000 0.341 51 M C -1.049 175.405 176.300 0.256 0.000 1.130 51 M CA -0.062 55.345 55.300 0.177 0.000 1.162 51 M CB 0.315 32.993 32.600 0.129 0.000 1.497 51 M HN 0.597 nan 8.290 nan 0.000 0.456 52 Y N 1.999 122.365 120.300 0.110 0.000 2.669 52 Y HA 0.913 5.463 4.550 -0.000 0.000 0.335 52 Y C -1.536 174.423 175.900 0.100 0.000 1.116 52 Y CA -1.279 56.864 58.100 0.071 0.000 1.081 52 Y CB 0.812 39.282 38.460 0.016 0.000 1.297 52 Y HN 0.768 nan 8.280 nan 0.000 0.484 53 A N 0.409 123.284 122.820 0.093 0.000 2.423 53 A HA 0.852 5.172 4.320 -0.000 0.000 0.304 53 A C -1.185 176.387 177.584 -0.019 0.000 1.104 53 A CA -0.837 51.129 52.037 -0.119 0.000 0.757 53 A CB 1.448 20.233 19.000 -0.358 0.000 1.313 53 A HN 0.776 nan 8.150 nan 0.000 0.423 54 T N 1.720 116.225 114.554 -0.081 0.000 2.841 54 T HA 0.535 4.885 4.350 -0.000 0.000 0.285 54 T C -0.576 174.076 174.700 -0.081 0.000 0.991 54 T CA 0.010 62.084 62.100 -0.044 0.000 0.966 54 T CB 0.572 69.466 68.868 0.044 0.000 0.962 54 T HN 0.447 nan 8.240 nan 0.000 0.438 55 I N 3.059 123.565 120.570 -0.107 0.000 2.336 55 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 55 I C -0.879 175.175 176.117 -0.105 0.000 0.991 55 I CA -0.939 60.328 61.300 -0.055 0.000 1.227 55 I CB 1.132 39.112 38.000 -0.033 0.000 1.366 55 I HN 0.617 nan 8.210 nan 0.000 0.466 56 Y N 4.391 124.652 120.300 -0.065 0.000 2.434 56 Y HA 0.322 4.872 4.550 -0.000 0.000 0.341 56 Y C -0.082 175.929 175.900 0.185 0.000 0.965 56 Y CA -0.597 57.479 58.100 -0.040 0.000 1.205 56 Y CB 0.992 39.308 38.460 -0.239 0.000 1.121 56 Y HN 0.512 nan 8.280 nan 0.000 0.507 57 E N 3.357 123.743 120.200 0.309 0.000 2.113 57 E HA 0.270 4.620 4.350 -0.000 0.000 0.273 57 E C -1.197 175.633 176.600 0.383 0.000 0.924 57 E CA -0.858 55.718 56.400 0.293 0.000 0.764 57 E CB 1.336 31.113 29.700 0.128 0.000 1.104 57 E HN 0.400 nan 8.360 nan 0.000 0.406 58 L N 3.764 125.195 121.223 0.346 0.000 2.410 58 L HA 0.156 4.496 4.340 -0.000 0.000 0.273 58 L C -0.464 176.430 176.870 0.039 0.000 1.152 58 L CA 0.477 55.389 54.840 0.120 0.000 0.855 58 L CB 0.152 42.257 42.059 0.078 0.000 1.129 58 L HN 0.384 nan 8.230 nan 0.000 0.463 59 K N 3.763 124.161 120.400 -0.003 0.000 2.139 59 K HA 0.190 4.510 4.320 -0.000 0.000 0.243 59 K C 0.517 177.118 176.600 0.002 0.000 0.983 59 K CA -0.682 55.614 56.287 0.015 0.000 0.890 59 K CB 1.527 34.050 32.500 0.038 0.000 1.090 59 K HN 0.650 nan 8.250 nan 0.000 0.445 60 E N 1.304 121.510 120.200 0.010 0.000 2.118 60 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 60 E C 0.626 177.236 176.600 0.016 0.000 0.992 60 E CA 1.853 58.258 56.400 0.009 0.000 0.804 60 E CB 0.113 29.819 29.700 0.010 0.000 0.741 60 E HN 0.601 nan 8.360 nan 0.000 0.458 61 D N -0.503 119.914 120.400 0.028 0.000 2.324 61 D HA -0.097 4.543 4.640 -0.000 0.000 0.235 61 D C 0.283 176.613 176.300 0.050 0.000 1.095 61 D CA 0.224 54.248 54.000 0.040 0.000 0.871 61 D CB 0.253 41.084 40.800 0.051 0.000 0.906 61 D HN 0.013 nan 8.370 nan 0.000 0.522 62 K N -1.208 119.211 120.400 0.031 0.000 3.583 62 K HA -0.154 4.166 4.320 -0.000 0.000 0.287 62 K C 0.410 177.043 176.600 0.055 0.000 1.269 62 K CA 1.110 57.416 56.287 0.031 0.000 0.998 62 K CB -2.701 29.840 32.500 0.069 0.000 1.284 62 K HN 0.546 nan 8.250 nan 0.000 0.472 63 S N -0.240 115.516 115.700 0.093 0.000 2.655 63 S HA 0.616 5.086 4.470 -0.000 0.000 0.265 63 S C 0.029 174.672 174.600 0.071 0.000 1.240 63 S CA -0.591 57.727 58.200 0.196 0.000 0.986 63 S CB 0.900 64.236 63.200 0.227 0.000 0.985 63 S HN 0.172 nan 8.310 nan 0.000 0.562 64 Y N 0.190 120.629 120.300 0.231 0.000 2.429 64 Y HA 0.454 5.004 4.550 -0.000 0.000 0.342 64 Y C 0.310 176.215 175.900 0.008 0.000 1.004 64 Y CA -0.850 57.335 58.100 0.142 0.000 1.075 64 Y CB 1.644 40.202 38.460 0.164 0.000 1.214 64 Y HN 0.829 nan 8.280 nan 0.000 0.455 65 N N 1.158 119.955 118.700 0.160 0.000 2.455 65 N HA 0.428 5.168 4.740 -0.000 0.000 0.280 65 N C -1.793 173.632 175.510 -0.141 0.000 1.055 65 N CA -0.244 52.810 53.050 0.007 0.000 0.961 65 N CB 0.960 39.457 38.487 0.018 0.000 1.121 65 N HN 0.344 nan 8.380 nan 0.000 0.476 66 V N 3.167 122.882 119.914 -0.331 0.000 2.326 66 V HA 0.346 4.465 4.120 -0.000 0.000 0.281 66 V C -0.298 175.593 176.094 -0.340 0.000 1.015 66 V CA -0.654 61.295 62.300 -0.584 0.000 0.823 66 V CB 1.060 32.231 31.823 -1.088 0.000 1.009 66 V HN 0.735 nan 8.190 nan 0.000 0.436 67 T N 3.448 117.862 114.554 -0.233 0.000 2.756 67 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 67 T C 0.161 174.830 174.700 -0.052 0.000 0.985 67 T CA -0.228 61.829 62.100 -0.073 0.000 0.955 67 T CB 1.205 70.100 68.868 0.045 0.000 0.930 67 T HN 0.532 nan 8.240 nan 0.000 0.451 68 S N 2.500 118.183 115.700 -0.029 0.000 2.480 68 S HA 0.491 4.961 4.470 -0.000 0.000 0.286 68 S C 0.069 174.625 174.600 -0.073 0.000 1.180 68 S CA -0.698 57.509 58.200 0.012 0.000 1.075 68 S CB 0.769 63.994 63.200 0.042 0.000 0.996 68 S HN 0.506 nan 8.310 nan 0.000 0.487 69 V N 5.423 125.272 119.914 -0.108 0.000 2.370 69 V HA 0.498 4.618 4.120 -0.000 0.000 0.279 69 V C -0.469 175.529 176.094 -0.159 0.000 1.029 69 V CA -0.521 61.568 62.300 -0.352 0.000 0.870 69 V CB 0.713 32.300 31.823 -0.394 0.000 0.984 69 V HN 0.669 nan 8.190 nan 0.000 0.451 70 I N 3.151 123.592 120.570 -0.215 0.000 2.646 70 I HA 0.423 4.593 4.170 -0.000 0.000 0.299 70 I C 0.270 176.328 176.117 -0.099 0.000 1.036 70 I CA -0.113 61.119 61.300 -0.113 0.000 1.074 70 I CB 2.279 40.186 38.000 -0.155 0.000 1.258 70 I HN 0.537 nan 8.210 nan 0.000 0.430 71 S N 3.155 118.832 115.700 -0.037 0.000 2.404 71 S HA 0.571 5.041 4.470 -0.000 0.000 0.309 71 S C -0.230 174.362 174.600 -0.013 0.000 1.076 71 S CA -0.282 57.905 58.200 -0.021 0.000 1.095 71 S CB -0.048 63.157 63.200 0.009 0.000 0.972 71 S HN 0.620 nan 8.310 nan 0.000 0.484 72 S N 2.515 118.207 115.700 -0.014 0.000 2.718 72 S HA 0.332 4.802 4.470 -0.000 0.000 0.292 72 S C -0.513 174.113 174.600 0.043 0.000 1.125 72 S CA -0.697 57.512 58.200 0.015 0.000 1.013 72 S CB 0.172 63.379 63.200 0.011 0.000 1.192 72 S HN 0.868 nan 8.310 nan 0.000 0.535 73 H N 1.707 120.768 119.070 -0.015 0.000 3.191 73 H HA 0.127 4.683 4.556 -0.000 0.000 0.261 73 H C 0.084 175.410 175.328 -0.004 0.000 1.013 73 H CA 0.759 56.802 56.048 -0.008 0.000 1.457 73 H CB -0.731 29.025 29.762 -0.010 0.000 1.535 73 H HN 0.530 nan 8.280 nan 0.000 0.518 74 K N 2.859 123.016 120.400 -0.406 0.000 3.035 74 K HA -0.289 4.031 4.320 -0.000 0.000 0.262 74 K C -0.597 175.919 176.600 -0.140 0.000 1.024 74 K CA 1.304 57.403 56.287 -0.314 0.000 0.748 74 K CB -1.176 31.052 32.500 -0.454 0.000 1.247 74 K HN 0.899 nan 8.250 nan 0.000 0.482 75 K N -2.454 117.900 120.400 -0.077 0.000 2.870 75 K HA 0.410 4.730 4.320 -0.000 0.000 0.290 75 K C -1.254 175.338 176.600 -0.014 0.000 1.070 75 K CA -1.073 55.197 56.287 -0.028 0.000 0.843 75 K CB 0.873 33.366 32.500 -0.011 0.000 1.475 75 K HN 0.031 nan 8.250 nan 0.000 0.359 76 c N 1.050 119.653 118.600 0.005 0.000 2.376 76 c HA 0.601 5.171 4.570 -0.000 0.000 0.335 76 c C -0.514 173.578 174.090 0.003 0.000 1.229 76 c CA -0.356 55.961 56.329 -0.020 0.000 1.867 76 c CB 0.494 43.000 42.510 -0.006 0.000 2.319 76 c HN 0.766 nan 8.230 nan 0.000 0.515 77 E N 0.155 120.304 120.200 -0.085 0.000 2.336 77 E HA 0.535 4.885 4.350 -0.000 0.000 0.267 77 E C -1.881 174.619 176.600 -0.167 0.000 0.906 77 E CA -0.573 55.816 56.400 -0.017 0.000 0.781 77 E CB 2.117 31.805 29.700 -0.021 0.000 1.261 77 E HN 0.613 nan 8.360 nan 0.000 0.436 78 Y N 0.366 120.648 120.300 -0.030 0.000 2.373 78 Y HA 0.252 4.802 4.550 -0.000 0.000 0.336 78 Y C 0.299 176.170 175.900 -0.049 0.000 0.979 78 Y CA -0.771 57.307 58.100 -0.037 0.000 1.080 78 Y CB 2.087 40.527 38.460 -0.034 0.000 1.190 78 Y HN 0.438 nan 8.280 nan 0.000 0.446 79 T N 1.391 115.978 114.554 0.054 0.000 2.944 79 T HA 0.804 5.154 4.350 -0.000 0.000 0.284 79 T C -0.597 174.105 174.700 0.002 0.000 1.010 79 T CA -0.677 61.424 62.100 0.003 0.000 1.025 79 T CB 1.335 70.171 68.868 -0.053 0.000 1.079 79 T HN 0.362 nan 8.240 nan 0.000 0.516 80 I N 0.949 121.506 120.570 -0.022 0.000 2.686 80 I HA 0.725 4.895 4.170 -0.000 0.000 0.295 80 I C -0.179 175.904 176.117 -0.058 0.000 1.114 80 I CA -0.883 60.392 61.300 -0.041 0.000 1.038 80 I CB 1.394 39.381 38.000 -0.022 0.000 1.238 80 I HN 1.118 nan 8.210 nan 0.000 0.420 81 A N 3.596 126.356 122.820 -0.100 0.000 2.606 81 A HA 0.864 5.184 4.320 -0.000 0.000 0.293 81 A C -0.985 176.544 177.584 -0.093 0.000 1.082 81 A CA -0.482 51.508 52.037 -0.078 0.000 0.685 81 A CB 1.907 20.849 19.000 -0.098 0.000 1.284 81 A HN 0.573 nan 8.150 nan 0.000 0.408 82 T N 1.388 115.973 114.554 0.053 0.000 2.812 82 T HA 0.543 4.892 4.350 -0.000 0.000 0.282 82 T C -1.003 173.945 174.700 0.413 0.000 0.990 82 T CA 0.061 62.241 62.100 0.133 0.000 0.960 82 T CB 0.248 69.203 68.868 0.144 0.000 0.948 82 T HN 0.368 nan 8.240 nan 0.000 0.438 83 F N 2.692 122.750 119.950 0.180 0.000 2.361 83 F HA 0.438 4.965 4.527 -0.000 0.000 0.364 83 F C 0.198 176.229 175.800 0.385 0.000 1.120 83 F CA -1.092 57.058 58.000 0.251 0.000 1.102 83 F CB 1.238 40.255 39.000 0.028 0.000 1.183 83 F HN 0.157 nan 8.300 nan 0.000 0.476 84 V N 5.470 125.730 119.914 0.577 0.000 2.439 84 V HA 0.218 4.338 4.120 -0.000 0.000 0.282 84 V C -2.105 174.270 176.094 0.467 0.000 1.039 84 V CA -2.305 60.265 62.300 0.450 0.000 0.913 84 V CB 1.331 33.323 31.823 0.283 0.000 0.983 84 V HN 0.520 nan 8.190 nan 0.000 0.460 85 P HA 0.053 nan 4.420 nan 0.000 0.261 85 P C 0.458 177.727 177.300 -0.051 0.000 1.173 85 P CA 0.738 63.851 63.100 0.020 0.000 0.760 85 P CB 0.468 32.194 31.700 0.045 0.000 0.783 86 G N 1.404 110.074 108.800 -0.218 0.000 2.714 86 G HA2 0.200 4.160 3.960 -0.000 0.000 0.197 86 G HA3 0.200 4.160 3.960 -0.000 0.000 0.197 86 G C 1.156 175.989 174.900 -0.111 0.000 1.449 86 G CA 0.155 45.180 45.100 -0.125 0.000 1.065 86 G HN 0.443 nan 8.290 nan 0.000 0.575 87 S N -1.441 114.201 115.700 -0.096 0.000 2.414 87 S HA 0.095 4.565 4.470 -0.000 0.000 0.227 87 S C 0.886 175.433 174.600 -0.088 0.000 1.022 87 S CA 0.598 58.755 58.200 -0.072 0.000 0.958 87 S CB -0.117 63.050 63.200 -0.055 0.000 0.797 87 S HN 0.550 nan 8.310 nan 0.000 0.493 88 Q N 1.256 120.977 119.800 -0.131 0.000 2.377 88 Q HA 0.523 4.863 4.340 -0.000 0.000 0.271 88 Q C -3.075 172.813 176.000 -0.187 0.000 1.077 88 Q CA -2.745 52.983 55.803 -0.125 0.000 0.820 88 Q CB 1.451 30.120 28.738 -0.115 0.000 1.347 88 Q HN 0.093 nan 8.270 nan 0.000 0.444 89 P HA 0.026 nan 4.420 nan 0.000 0.267 89 P C 0.428 177.593 177.300 -0.225 0.000 1.205 89 P CA 0.951 64.009 63.100 -0.069 0.000 0.765 89 P CB 0.467 32.237 31.700 0.118 0.000 0.828 90 G N 1.603 110.027 108.800 -0.626 0.000 2.195 90 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.224 90 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.224 90 G C -0.084 174.377 174.900 -0.732 0.000 0.990 90 G CA -0.368 44.106 45.100 -1.043 0.000 0.639 90 G HN 0.543 nan 8.290 nan 0.000 0.514 91 E N -0.753 118.971 120.200 -0.794 0.000 2.227 91 E HA 0.759 5.109 4.350 -0.000 0.000 0.268 91 E C -0.916 175.176 176.600 -0.846 0.000 0.907 91 E CA -0.737 55.334 56.400 -0.549 0.000 0.786 91 E CB 1.552 31.061 29.700 -0.319 0.000 1.191 91 E HN 0.149 nan 8.360 nan 0.000 0.411 92 F N -0.485 119.386 119.950 -0.132 0.000 2.685 92 F HA 0.512 5.039 4.527 -0.000 0.000 0.315 92 F C 0.211 175.975 175.800 -0.059 0.000 1.126 92 F CA -0.727 57.245 58.000 -0.047 0.000 0.950 92 F CB 2.106 41.109 39.000 0.004 0.000 1.360 92 F HN 0.288 nan 8.300 nan 0.000 0.469 93 T N 0.295 115.015 114.554 0.277 0.000 2.838 93 T HA 0.641 4.991 4.350 -0.000 0.000 0.292 93 T C -1.607 173.318 174.700 0.375 0.000 1.113 93 T CA -0.522 61.752 62.100 0.291 0.000 1.008 93 T CB 1.102 70.099 68.868 0.215 0.000 1.259 93 T HN 0.393 nan 8.240 nan 0.000 0.520 94 L N 2.160 123.608 121.223 0.374 0.000 2.426 94 L HA 0.449 4.789 4.340 -0.000 0.000 0.271 94 L C 1.823 178.842 176.870 0.247 0.000 1.169 94 L CA 0.739 55.738 54.840 0.265 0.000 0.836 94 L CB 0.701 42.799 42.059 0.065 0.000 1.112 94 L HN 0.967 nan 8.230 nan 0.000 0.465 95 G N 2.006 110.947 108.800 0.236 0.000 2.471 95 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 95 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 95 G C 0.770 175.757 174.900 0.146 0.000 1.125 95 G CA 0.751 45.962 45.100 0.185 0.000 0.775 95 G HN 0.761 nan 8.290 nan 0.000 0.548 96 N N 0.048 118.843 118.700 0.158 0.000 2.282 96 N HA 0.101 4.841 4.740 -0.000 0.000 0.240 96 N C 1.301 176.938 175.510 0.212 0.000 1.182 96 N CA -0.554 52.571 53.050 0.126 0.000 0.874 96 N CB 0.240 38.769 38.487 0.070 0.000 1.126 96 N HN 0.110 nan 8.380 nan 0.000 0.516 97 I N 1.593 122.322 120.570 0.266 0.000 2.335 97 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 97 I C 1.807 178.108 176.117 0.307 0.000 1.129 97 I CA 1.495 63.008 61.300 0.354 0.000 1.402 97 I CB -0.021 38.123 38.000 0.239 0.000 1.069 97 I HN 0.087 nan 8.210 nan 0.000 0.424 98 K N -0.142 120.359 120.400 0.168 0.000 2.283 98 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 98 K C 1.904 178.538 176.600 0.056 0.000 1.048 98 K CA 1.349 57.701 56.287 0.107 0.000 0.948 98 K CB -0.283 32.260 32.500 0.072 0.000 0.742 98 K HN 0.512 nan 8.250 nan 0.000 0.458 99 S N -0.477 115.207 115.700 -0.026 0.000 2.603 99 S HA -0.028 4.442 4.470 -0.000 0.000 0.220 99 S C 1.255 175.684 174.600 -0.284 0.000 0.967 99 S CA 0.182 58.276 58.200 -0.176 0.000 0.920 99 S CB -0.221 62.812 63.200 -0.279 0.000 0.773 99 S HN 0.287 nan 8.310 nan 0.000 0.529 100 Y N 1.828 122.148 120.300 0.032 0.000 2.524 100 Y HA 0.466 5.015 4.550 -0.000 0.000 0.270 100 Y C 1.515 177.438 175.900 0.038 0.000 1.094 100 Y CA 0.319 58.440 58.100 0.035 0.000 1.276 100 Y CB 0.364 38.850 38.460 0.044 0.000 1.130 100 Y HN 0.540 nan 8.280 nan 0.000 0.536 101 G N 0.054 108.956 108.800 0.171 0.000 2.459 101 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.685 101 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.685 101 G C -0.673 174.294 174.900 0.111 0.000 1.303 101 G CA -0.375 44.794 45.100 0.115 0.000 0.907 101 G HN 0.003 nan 8.290 nan 0.000 0.632 102 D N -0.072 120.375 120.400 0.079 0.000 2.221 102 D HA -0.056 4.584 4.640 -0.000 0.000 0.204 102 D C 2.226 178.568 176.300 0.069 0.000 0.982 102 D CA 1.244 55.285 54.000 0.068 0.000 0.857 102 D CB 0.127 40.957 40.800 0.050 0.000 0.934 102 D HN 0.550 nan 8.370 nan 0.000 0.475 103 K N -0.447 119.997 120.400 0.073 0.000 2.426 103 K HA 0.072 4.392 4.320 -0.000 0.000 0.193 103 K C 0.242 176.888 176.600 0.077 0.000 1.028 103 K CA 0.382 56.709 56.287 0.065 0.000 1.047 103 K CB 0.553 33.089 32.500 0.060 0.000 0.821 103 K HN -0.033 nan 8.250 nan 0.000 0.513 104 T N 1.213 115.826 114.554 0.098 0.000 2.794 104 T HA 0.268 4.618 4.350 -0.000 0.000 0.280 104 T C -0.385 174.373 174.700 0.097 0.000 0.987 104 T CA -0.681 61.475 62.100 0.094 0.000 0.993 104 T CB 1.599 70.529 68.868 0.105 0.000 0.939 104 T HN 0.113 nan 8.240 nan 0.000 0.449 105 S N 2.554 118.310 115.700 0.093 0.000 2.569 105 S HA 0.745 5.215 4.470 -0.000 0.000 0.280 105 S C -1.612 173.092 174.600 0.173 0.000 1.111 105 S CA -0.938 57.332 58.200 0.116 0.000 0.887 105 S CB 1.719 64.970 63.200 0.085 0.000 1.095 105 S HN 0.735 nan 8.310 nan 0.000 0.476 106 Y N 1.525 121.843 120.300 0.030 0.000 2.396 106 Y HA 0.695 5.245 4.550 -0.000 0.000 0.332 106 Y C -1.813 174.112 175.900 0.041 0.000 1.034 106 Y CA -0.986 57.133 58.100 0.032 0.000 1.057 106 Y CB 1.527 39.995 38.460 0.013 0.000 1.220 106 Y HN 0.934 nan 8.280 nan 0.000 0.440 107 L N 6.939 127.918 121.223 -0.407 0.000 2.385 107 L HA 0.826 5.166 4.340 -0.000 0.000 0.273 107 L C -1.870 174.728 176.870 -0.453 0.000 0.990 107 L CA -0.703 53.965 54.840 -0.286 0.000 0.821 107 L CB 1.933 43.950 42.059 -0.070 0.000 1.279 107 L HN 0.448 nan 8.230 nan 0.000 0.412 108 V N 5.407 125.123 119.914 -0.329 0.000 2.448 108 V HA 0.641 4.761 4.120 -0.000 0.000 0.295 108 V C -0.407 175.590 176.094 -0.162 0.000 1.025 108 V CA -0.608 61.479 62.300 -0.356 0.000 0.859 108 V CB 1.658 33.213 31.823 -0.447 0.000 0.988 108 V HN 0.812 nan 8.190 nan 0.000 0.431 109 R N 3.637 124.042 120.500 -0.158 0.000 2.483 109 R HA 0.605 4.945 4.340 -0.000 0.000 0.303 109 R C -1.625 174.564 176.300 -0.184 0.000 0.987 109 R CA -0.514 55.503 56.100 -0.138 0.000 0.881 109 R CB 1.992 32.240 30.300 -0.086 0.000 1.177 109 R HN 0.524 nan 8.270 nan 0.000 0.451 110 V N 6.100 125.845 119.914 -0.282 0.000 2.415 110 V HA 0.015 4.135 4.120 -0.000 0.000 0.267 110 V C 1.336 177.307 176.094 -0.204 0.000 1.042 110 V CA -0.029 62.083 62.300 -0.314 0.000 1.000 110 V CB 1.101 32.571 31.823 -0.588 0.000 1.015 110 V HN 0.724 nan 8.190 nan 0.000 0.478 111 V N 3.681 123.518 119.914 -0.128 0.000 2.323 111 V HA 0.005 4.125 4.120 -0.000 0.000 0.244 111 V C 0.996 177.020 176.094 -0.117 0.000 1.041 111 V CA 1.738 63.967 62.300 -0.120 0.000 1.025 111 V CB 0.248 32.003 31.823 -0.114 0.000 0.656 111 V HN 0.835 nan 8.190 nan 0.000 0.451 112 S N -1.818 113.837 115.700 -0.076 0.000 2.548 112 S HA 0.556 5.026 4.470 -0.000 0.000 0.278 112 S C -0.893 173.648 174.600 -0.099 0.000 1.150 112 S CA 0.016 58.199 58.200 -0.028 0.000 0.907 112 S CB 2.036 65.277 63.200 0.069 0.000 1.108 112 S HN 0.383 nan 8.310 nan 0.000 0.459 113 T N 1.560 115.936 114.554 -0.297 0.000 2.957 113 T HA 0.461 4.811 4.350 -0.000 0.000 0.336 113 T C -1.637 172.648 174.700 -0.692 0.000 1.462 113 T CA -0.359 61.340 62.100 -0.669 0.000 1.073 113 T CB 1.411 70.034 68.868 -0.407 0.000 1.319 113 T HN 0.745 nan 8.240 nan 0.000 0.485 114 D N 1.807 121.780 120.400 -0.711 0.000 2.501 114 D HA 0.151 4.791 4.640 -0.000 0.000 0.224 114 D C 0.691 176.981 176.300 -0.017 0.000 1.202 114 D CA -0.270 53.568 54.000 -0.270 0.000 0.829 114 D CB -0.471 40.292 40.800 -0.063 0.000 1.023 114 D HN 0.675 nan 8.370 nan 0.000 0.499 115 Y N 0.020 120.386 120.300 0.109 0.000 3.666 115 Y HA -0.354 4.196 4.550 -0.000 0.000 0.412 115 Y C 1.096 177.015 175.900 0.032 0.000 1.125 115 Y CA 1.573 59.789 58.100 0.193 0.000 2.428 115 Y CB -1.751 36.750 38.460 0.069 0.000 0.885 115 Y HN 0.267 nan 8.280 nan 0.000 0.504 116 N N -0.725 118.062 118.700 0.145 0.000 2.170 116 N HA 0.104 4.844 4.740 -0.000 0.000 0.222 116 N C 1.321 176.849 175.510 0.030 0.000 1.218 116 N CA 0.726 53.777 53.050 0.002 0.000 0.889 116 N CB 0.969 39.468 38.487 0.021 0.000 1.083 116 N HN 0.716 nan 8.380 nan 0.000 0.520 117 Q N -0.427 119.458 119.800 0.142 0.000 2.477 117 Q HA 0.051 4.391 4.340 -0.000 0.000 0.197 117 Q C -0.702 175.554 176.000 0.426 0.000 0.706 117 Q CA -0.011 55.930 55.803 0.230 0.000 0.900 117 Q CB 0.787 29.686 28.738 0.269 0.000 1.285 117 Q HN 0.205 nan 8.270 nan 0.000 0.504 118 Y N -1.215 119.298 120.300 0.356 0.000 2.644 118 Y HA 0.858 5.408 4.550 -0.000 0.000 0.338 118 Y C -1.633 174.309 175.900 0.069 0.000 1.119 118 Y CA -0.846 57.434 58.100 0.300 0.000 1.060 118 Y CB 1.413 39.952 38.460 0.132 0.000 1.294 118 Y HN 0.044 nan 8.280 nan 0.000 0.472 119 A N 1.222 123.960 122.820 -0.137 0.000 2.540 119 A HA 0.677 4.997 4.320 -0.000 0.000 0.297 119 A C -2.311 175.258 177.584 -0.024 0.000 1.056 119 A CA -0.683 51.161 52.037 -0.321 0.000 0.700 119 A CB 1.445 19.945 19.000 -0.834 0.000 1.280 119 A HN 0.859 nan 8.150 nan 0.000 0.398 120 V N 2.459 122.393 119.914 0.034 0.000 2.409 120 V HA 0.593 4.713 4.120 -0.000 0.000 0.291 120 V C -0.449 175.640 176.094 -0.008 0.000 1.020 120 V CA -0.455 61.875 62.300 0.050 0.000 0.848 120 V CB 1.421 33.325 31.823 0.136 0.000 0.990 120 V HN 0.746 nan 8.190 nan 0.000 0.430 121 V N 5.276 125.160 119.914 -0.049 0.000 2.680 121 V HA 0.531 4.651 4.120 -0.000 0.000 0.309 121 V C -0.756 175.237 176.094 -0.169 0.000 1.052 121 V CA -0.746 61.457 62.300 -0.162 0.000 0.908 121 V CB 2.038 33.724 31.823 -0.228 0.000 1.001 121 V HN 0.714 nan 8.190 nan 0.000 0.431 122 F N 4.692 124.404 119.950 -0.396 0.000 2.443 122 F HA 0.826 5.352 4.527 -0.000 0.000 0.335 122 F C -1.230 174.236 175.800 -0.557 0.000 1.104 122 F CA -0.865 56.983 58.000 -0.253 0.000 1.013 122 F CB 1.226 40.195 39.000 -0.051 0.000 1.136 122 F HN 0.347 nan 8.300 nan 0.000 0.470 123 F N 4.719 124.262 119.950 -0.678 0.000 2.540 123 F HA 0.500 5.027 4.527 -0.000 0.000 0.317 123 F C -0.557 174.773 175.800 -0.784 0.000 1.104 123 F CA -0.923 56.732 58.000 -0.575 0.000 0.913 123 F CB 2.107 40.968 39.000 -0.232 0.000 1.170 123 F HN 0.366 nan 8.300 nan 0.000 0.450 124 K N 3.607 123.764 120.400 -0.406 0.000 2.601 124 K HA 0.563 4.883 4.320 -0.000 0.000 0.249 124 K C -2.202 174.377 176.600 -0.036 0.000 0.966 124 K CA -0.770 55.417 56.287 -0.166 0.000 0.827 124 K CB 1.717 34.217 32.500 -0.000 0.000 1.178 124 K HN 0.648 nan 8.250 nan 0.000 0.437 125 L N 4.064 125.389 121.223 0.170 0.000 2.276 125 L HA 0.619 4.958 4.340 -0.000 0.000 0.286 125 L C -1.162 175.850 176.870 0.237 0.000 1.024 125 L CA -0.107 54.911 54.840 0.297 0.000 0.826 125 L CB 1.146 43.437 42.059 0.386 0.000 1.211 125 L HN 0.682 nan 8.230 nan 0.000 0.422 126 A N 5.099 128.011 122.820 0.152 0.000 2.304 126 A HA 0.808 5.128 4.320 -0.000 0.000 0.323 126 A C -0.397 177.242 177.584 0.092 0.000 1.195 126 A CA -0.515 51.575 52.037 0.088 0.000 0.826 126 A CB 0.628 19.660 19.000 0.052 0.000 1.184 126 A HN 0.788 nan 8.150 nan 0.000 0.496 127 E N 1.071 121.318 120.200 0.077 0.000 2.404 127 E HA 0.233 4.583 4.350 -0.000 0.000 0.264 127 E C -0.455 176.176 176.600 0.051 0.000 0.946 127 E CA -1.001 55.452 56.400 0.089 0.000 0.806 127 E CB 0.992 30.784 29.700 0.153 0.000 1.334 127 E HN 0.562 nan 8.360 nan 0.000 0.429 128 D N 0.647 121.082 120.400 0.058 0.000 2.127 128 D HA -0.152 4.488 4.640 -0.000 0.000 0.190 128 D C 0.565 176.877 176.300 0.020 0.000 1.000 128 D CA 1.590 55.614 54.000 0.039 0.000 0.839 128 D CB -0.042 40.785 40.800 0.046 0.000 0.955 128 D HN 0.223 nan 8.370 nan 0.000 0.446 129 N N -0.350 118.363 118.700 0.022 0.000 2.351 129 N HA 0.481 5.221 4.740 -0.000 0.000 0.254 129 N C -0.862 174.626 175.510 -0.037 0.000 1.241 129 N CA 0.017 53.068 53.050 0.000 0.000 0.883 129 N CB 1.585 40.082 38.487 0.016 0.000 1.202 129 N HN 0.087 nan 8.380 nan 0.000 0.512 130 A N 0.034 122.804 122.820 -0.083 0.000 2.597 130 A HA 0.601 4.921 4.320 -0.000 0.000 0.292 130 A C -1.550 175.794 177.584 -0.400 0.000 1.057 130 A CA -0.681 51.195 52.037 -0.268 0.000 0.674 130 A CB 1.473 20.289 19.000 -0.308 0.000 1.278 130 A HN 0.066 nan 8.150 nan 0.000 0.416 131 E N 0.192 120.030 120.200 -0.603 0.000 2.256 131 E HA 0.603 4.953 4.350 -0.000 0.000 0.268 131 E C -1.912 174.335 176.600 -0.588 0.000 0.877 131 E CA -0.261 55.888 56.400 -0.419 0.000 0.757 131 E CB 2.117 31.732 29.700 -0.141 0.000 1.183 131 E HN 0.427 nan 8.360 nan 0.000 0.418 132 F N 3.232 123.256 119.950 0.124 0.000 2.477 132 F HA 0.489 5.016 4.527 -0.000 0.000 0.335 132 F C -0.391 175.488 175.800 0.133 0.000 1.130 132 F CA -1.110 56.950 58.000 0.100 0.000 0.948 132 F CB 0.802 39.820 39.000 0.030 0.000 1.154 132 F HN 0.338 nan 8.300 nan 0.000 0.439 133 F N 1.171 121.153 119.950 0.053 0.000 2.593 133 F HA 1.016 5.542 4.527 -0.000 0.000 0.320 133 F C -0.972 174.780 175.800 -0.081 0.000 1.060 133 F CA -1.676 56.255 58.000 -0.116 0.000 0.940 133 F CB 1.443 40.334 39.000 -0.181 0.000 1.268 133 F HN 0.627 nan 8.300 nan 0.000 0.475 134 A N 2.402 125.134 122.820 -0.146 0.000 2.609 134 A HA 0.838 5.158 4.320 -0.000 0.000 0.291 134 A C -2.024 175.633 177.584 0.122 0.000 1.096 134 A CA -0.762 51.225 52.037 -0.083 0.000 0.684 134 A CB 1.613 20.606 19.000 -0.012 0.000 1.282 134 A HN 0.720 nan 8.150 nan 0.000 0.412 135 I N 0.720 121.413 120.570 0.206 0.000 2.582 135 I HA 0.638 4.808 4.170 -0.000 0.000 0.292 135 I C -0.190 176.184 176.117 0.428 0.000 1.066 135 I CA -0.128 61.391 61.300 0.364 0.000 1.053 135 I CB 1.690 39.909 38.000 0.365 0.000 1.241 135 I HN 0.691 nan 8.210 nan 0.000 0.421 136 T N 6.409 121.149 114.554 0.311 0.000 2.900 136 T HA 0.684 5.034 4.350 -0.000 0.000 0.295 136 T C -1.153 173.347 174.700 -0.333 0.000 1.044 136 T CA -0.472 61.608 62.100 -0.035 0.000 0.995 136 T CB 1.749 70.516 68.868 -0.168 0.000 1.072 136 T HN 0.507 nan 8.240 nan 0.000 0.473 137 I N 4.516 124.682 120.570 -0.673 0.000 2.382 137 I HA 0.544 4.714 4.170 -0.000 0.000 0.286 137 I C -1.498 174.443 176.117 -0.293 0.000 1.002 137 I CA -0.786 60.198 61.300 -0.527 0.000 1.135 137 I CB 0.548 38.099 38.000 -0.748 0.000 1.288 137 I HN 0.612 nan 8.210 nan 0.000 0.448 138 Y N 5.229 125.479 120.300 -0.083 0.000 2.376 138 Y HA 0.755 5.305 4.550 -0.000 0.000 0.325 138 Y C 0.812 176.864 175.900 0.254 0.000 1.199 138 Y CA -0.764 57.361 58.100 0.041 0.000 1.206 138 Y CB 1.766 40.157 38.460 -0.114 0.000 1.229 138 Y HN 0.551 nan 8.280 nan 0.000 0.480 139 G N 1.069 110.223 108.800 0.590 0.000 2.571 139 G HA2 0.390 4.350 3.960 -0.000 0.000 0.304 139 G HA3 0.390 4.350 3.960 -0.000 0.000 0.304 139 G C 0.042 175.233 174.900 0.484 0.000 1.314 139 G CA -0.806 44.597 45.100 0.506 0.000 0.975 139 G HN 0.444 nan 8.290 nan 0.000 0.485 140 R N -0.335 120.312 120.500 0.245 0.000 2.236 140 R HA 0.053 4.393 4.340 -0.000 0.000 0.208 140 R C 1.386 177.796 176.300 0.182 0.000 1.036 140 R CA 0.967 57.050 56.100 -0.029 0.000 1.001 140 R CB -0.317 29.853 30.300 -0.217 0.000 0.896 140 R HN 0.714 nan 8.270 nan 0.000 0.464 141 T N -3.374 111.276 114.554 0.161 0.000 2.926 141 T HA 0.362 4.712 4.350 -0.000 0.000 0.289 141 T C 0.717 175.335 174.700 -0.137 0.000 1.054 141 T CA -0.873 61.216 62.100 -0.017 0.000 1.015 141 T CB 2.143 70.990 68.868 -0.035 0.000 1.167 141 T HN -0.156 nan 8.240 nan 0.000 0.526 142 K N 0.083 120.227 120.400 -0.427 0.000 2.504 142 K HA 0.111 4.431 4.320 -0.000 0.000 0.195 142 K C 0.351 176.893 176.600 -0.097 0.000 1.036 142 K CA 0.774 56.849 56.287 -0.353 0.000 0.984 142 K CB 0.088 32.334 32.500 -0.423 0.000 0.788 142 K HN 0.598 nan 8.250 nan 0.000 0.488 143 E N 0.507 120.675 120.200 -0.052 0.000 2.317 143 E HA 0.455 4.805 4.350 -0.000 0.000 0.270 143 E C -1.017 175.604 176.600 0.035 0.000 0.885 143 E CA -0.632 55.766 56.400 -0.003 0.000 0.760 143 E CB 2.363 32.050 29.700 -0.022 0.000 1.227 143 E HN -0.067 nan 8.360 nan 0.000 0.434 144 L N 1.089 122.338 121.223 0.043 0.000 2.371 144 L HA 0.614 4.954 4.340 -0.000 0.000 0.262 144 L C -0.173 176.710 176.870 0.023 0.000 1.006 144 L CA -1.166 53.708 54.840 0.056 0.000 0.818 144 L CB 1.945 44.052 42.059 0.081 0.000 1.354 144 L HN 0.641 nan 8.230 nan 0.000 0.415 145 A N 0.867 123.699 122.820 0.020 0.000 2.561 145 A HA 0.064 4.384 4.320 -0.000 0.000 0.234 145 A C 1.366 178.942 177.584 -0.014 0.000 1.055 145 A CA 0.748 52.785 52.037 0.001 0.000 0.756 145 A CB 0.492 19.494 19.000 0.002 0.000 0.986 145 A HN 0.860 nan 8.150 nan 0.000 0.505 146 S N 0.111 115.798 115.700 -0.023 0.000 2.374 146 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 146 S C 1.836 176.424 174.600 -0.021 0.000 1.037 146 S CA 2.001 60.180 58.200 -0.035 0.000 1.024 146 S CB -0.368 62.810 63.200 -0.037 0.000 0.861 146 S HN 0.869 nan 8.310 nan 0.000 0.456 147 E N 0.190 120.380 120.200 -0.018 0.000 2.110 147 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 147 E C 2.093 178.681 176.600 -0.021 0.000 0.988 147 E CA 1.255 57.645 56.400 -0.015 0.000 0.804 147 E CB -0.227 29.461 29.700 -0.020 0.000 0.745 147 E HN 0.565 nan 8.360 nan 0.000 0.458 148 L N 0.459 121.652 121.223 -0.050 0.000 2.046 148 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 148 L C 2.604 179.489 176.870 0.026 0.000 1.077 148 L CA 1.421 56.202 54.840 -0.100 0.000 0.747 148 L CB -0.316 41.642 42.059 -0.168 0.000 0.896 148 L HN 0.082 nan 8.230 nan 0.000 0.432 149 K N -0.521 119.923 120.400 0.073 0.000 2.097 149 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 149 K C 2.044 178.800 176.600 0.260 0.000 1.050 149 K CA 0.814 57.230 56.287 0.214 0.000 0.938 149 K CB 0.002 32.548 32.500 0.076 0.000 0.718 149 K HN 0.213 nan 8.250 nan 0.000 0.442 150 E N 1.022 121.295 120.200 0.121 0.000 2.077 150 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 150 E C 1.659 178.339 176.600 0.135 0.000 0.989 150 E CA 0.934 57.399 56.400 0.108 0.000 0.800 150 E CB -0.320 29.407 29.700 0.045 0.000 0.746 150 E HN 0.291 nan 8.360 nan 0.000 0.452 151 N N 0.482 119.253 118.700 0.117 0.000 2.223 151 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 151 N C 1.752 177.390 175.510 0.213 0.000 1.016 151 N CA 0.560 53.677 53.050 0.113 0.000 0.863 151 N CB -0.449 38.060 38.487 0.036 0.000 0.983 151 N HN 0.180 nan 8.380 nan 0.000 0.429 152 F N 1.736 121.761 119.950 0.125 0.000 2.134 152 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 152 F C 2.129 178.066 175.800 0.228 0.000 1.097 152 F CA 1.000 59.122 58.000 0.203 0.000 1.264 152 F CB -0.076 39.039 39.000 0.193 0.000 1.001 152 F HN -0.103 nan 8.300 nan 0.000 0.479 153 I N 0.255 120.913 120.570 0.147 0.000 2.179 153 I HA -0.285 3.884 4.170 -0.000 0.000 0.242 153 I C 2.521 178.628 176.117 -0.016 0.000 1.088 153 I CA 1.330 62.646 61.300 0.027 0.000 1.357 153 I CB -0.531 37.574 38.000 0.174 0.000 1.051 153 I HN 0.090 nan 8.210 nan 0.000 0.409 154 R N -0.019 120.515 120.500 0.057 0.000 2.081 154 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 154 R C 2.360 178.704 176.300 0.072 0.000 1.131 154 R CA 1.590 57.723 56.100 0.055 0.000 0.960 154 R CB -0.487 29.857 30.300 0.074 0.000 0.856 154 R HN 0.249 nan 8.270 nan 0.000 0.436 155 F N 1.567 121.477 119.950 -0.067 0.000 2.134 155 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 155 F C 2.179 177.915 175.800 -0.108 0.000 1.097 155 F CA 1.308 59.267 58.000 -0.068 0.000 1.264 155 F CB -0.352 38.630 39.000 -0.031 0.000 1.001 155 F HN -0.151 nan 8.300 nan 0.000 0.479 156 S N 0.449 115.946 115.700 -0.337 0.000 2.356 156 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 156 S C 1.958 176.408 174.600 -0.249 0.000 1.032 156 S CA 1.552 59.502 58.200 -0.416 0.000 1.005 156 S CB -0.309 62.609 63.200 -0.470 0.000 0.867 156 S HN 0.395 nan 8.310 nan 0.000 0.449 157 K N 1.397 121.701 120.400 -0.161 0.000 2.097 157 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 157 K C 2.494 179.033 176.600 -0.102 0.000 1.049 157 K CA 1.467 57.693 56.287 -0.101 0.000 0.933 157 K CB -0.327 32.140 32.500 -0.055 0.000 0.717 157 K HN 0.474 nan 8.250 nan 0.000 0.442 158 S N 1.056 116.690 115.700 -0.109 0.000 2.469 158 S HA -0.077 4.393 4.470 -0.000 0.000 0.238 158 S C 1.640 176.150 174.600 -0.150 0.000 0.998 158 S CA 0.805 58.950 58.200 -0.092 0.000 0.957 158 S CB -0.297 62.889 63.200 -0.024 0.000 0.764 158 S HN 0.234 nan 8.310 nan 0.000 0.514 159 L N 0.729 121.820 121.223 -0.220 0.000 2.628 159 L HA 0.365 4.705 4.340 -0.000 0.000 0.229 159 L C 1.612 178.433 176.870 -0.082 0.000 1.137 159 L CA 0.273 54.994 54.840 -0.198 0.000 0.909 159 L CB -0.497 41.422 42.059 -0.234 0.000 1.137 159 L HN 0.590 nan 8.230 nan 0.000 0.470 160 G N 0.838 109.595 108.800 -0.072 0.000 2.130 160 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 160 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 160 G C -0.096 174.778 174.900 -0.042 0.000 0.999 160 G CA -0.391 44.682 45.100 -0.044 0.000 0.686 160 G HN 0.215 nan 8.290 nan 0.000 0.515 161 L N 2.051 123.235 121.223 -0.066 0.000 2.287 161 L HA 0.455 4.795 4.340 -0.000 0.000 0.287 161 L C -1.520 175.263 176.870 -0.145 0.000 1.022 161 L CA -2.269 52.490 54.840 -0.136 0.000 0.814 161 L CB 1.742 43.744 42.059 -0.096 0.000 1.217 161 L HN -0.037 nan 8.230 nan 0.000 0.420 162 P HA 0.001 nan 4.420 nan 0.000 0.272 162 P C 0.272 177.575 177.300 0.004 0.000 1.240 162 P CA -0.299 62.746 63.100 -0.092 0.000 0.791 162 P CB 1.080 32.719 31.700 -0.101 0.000 0.978 163 E N 1.293 121.516 120.200 0.037 0.000 2.209 163 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 163 E C 1.408 178.077 176.600 0.114 0.000 0.993 163 E CA 1.237 57.681 56.400 0.073 0.000 0.819 163 E CB -0.245 29.498 29.700 0.072 0.000 0.745 163 E HN 0.404 nan 8.360 nan 0.000 0.477 164 N N -0.461 118.327 118.700 0.146 0.000 2.461 164 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 164 N C 0.174 175.757 175.510 0.121 0.000 1.134 164 N CA 0.626 53.758 53.050 0.136 0.000 0.878 164 N CB -0.148 38.410 38.487 0.118 0.000 0.972 164 N HN 0.243 nan 8.380 nan 0.000 0.456 165 H N -0.086 118.973 119.070 -0.019 0.000 2.507 165 H HA 0.473 5.029 4.556 -0.000 0.000 0.294 165 H C -0.368 174.919 175.328 -0.069 0.000 1.064 165 H CA -0.247 55.771 56.048 -0.050 0.000 1.138 165 H CB 0.212 29.929 29.762 -0.075 0.000 1.515 165 H HN 0.186 nan 8.280 nan 0.000 0.547 166 I N 1.238 121.836 120.570 0.046 0.000 2.466 166 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 166 I C -0.641 175.449 176.117 -0.044 0.000 1.026 166 I CA -1.246 60.040 61.300 -0.023 0.000 1.078 166 I CB 2.228 40.227 38.000 -0.001 0.000 1.249 166 I HN -0.140 nan 8.210 nan 0.000 0.429 167 V N 2.545 122.369 119.914 -0.151 0.000 2.914 167 V HA 0.632 4.752 4.120 -0.000 0.000 0.314 167 V C -1.334 174.551 176.094 -0.348 0.000 1.084 167 V CA -0.666 61.572 62.300 -0.104 0.000 0.963 167 V CB 2.158 33.975 31.823 -0.010 0.000 1.025 167 V HN 0.484 nan 8.190 nan 0.000 0.432 168 F N 2.938 122.945 119.950 0.095 0.000 2.359 168 F HA 0.644 5.171 4.527 -0.000 0.000 0.369 168 F C -2.191 173.645 175.800 0.060 0.000 1.084 168 F CA -2.109 55.935 58.000 0.073 0.000 1.096 168 F CB 1.394 40.434 39.000 0.067 0.000 1.335 168 F HN 0.375 nan 8.300 nan 0.000 0.457 169 P HA -0.032 nan 4.420 nan 0.000 0.264 169 P C -0.475 176.904 177.300 0.131 0.000 1.179 169 P CA -0.024 63.154 63.100 0.129 0.000 0.763 169 P CB 0.564 32.332 31.700 0.114 0.000 0.806 170 V N 6.036 126.016 119.914 0.110 0.000 2.488 170 V HA 0.168 4.288 4.120 -0.000 0.000 0.277 170 V C -1.909 174.227 176.094 0.070 0.000 1.046 170 V CA -1.560 60.791 62.300 0.085 0.000 0.986 170 V CB 0.595 32.461 31.823 0.071 0.000 0.989 170 V HN 0.555 nan 8.190 nan 0.000 0.475 171 P HA 0.264 nan 4.420 nan 0.000 0.268 171 P C -0.447 176.867 177.300 0.023 0.000 1.204 171 P CA 0.291 63.401 63.100 0.018 0.000 0.768 171 P CB 0.391 32.079 31.700 -0.020 0.000 0.842 172 I N -1.288 119.299 120.570 0.029 0.000 3.074 172 I HA 0.520 4.690 4.170 -0.000 0.000 0.310 172 I C -0.312 175.820 176.117 0.027 0.000 1.153 172 I CA -0.831 60.488 61.300 0.032 0.000 0.993 172 I CB 2.584 40.614 38.000 0.050 0.000 1.237 172 I HN -0.030 nan 8.210 nan 0.000 0.443 173 D N 0.635 121.049 120.400 0.023 0.000 2.389 173 D HA 0.054 4.693 4.640 -0.000 0.000 0.206 173 D C 0.343 176.663 176.300 0.033 0.000 1.055 173 D CA 0.670 54.684 54.000 0.023 0.000 0.856 173 D CB 0.396 41.203 40.800 0.011 0.000 0.957 173 D HN 0.528 nan 8.370 nan 0.000 0.509 174 Q N -0.109 119.709 119.800 0.031 0.000 2.296 174 Q HA 0.180 4.520 4.340 -0.000 0.000 0.262 174 Q C 0.725 176.741 176.000 0.028 0.000 0.981 174 Q CA 0.026 55.844 55.803 0.025 0.000 0.905 174 Q CB 0.466 29.214 28.738 0.017 0.000 1.186 174 Q HN 0.233 nan 8.270 nan 0.000 0.399 175 c N 2.240 120.852 118.600 0.020 0.000 5.864 175 c HA -0.310 4.260 4.570 -0.000 0.000 0.327 175 c C 1.688 175.778 174.090 -0.000 0.000 2.420 175 c CA 1.205 57.534 56.329 0.000 0.000 2.185 175 c CB -2.740 39.745 42.510 -0.041 0.000 3.216 175 c HN 0.953 nan 8.230 nan 0.000 0.272 176 I N -1.179 119.421 120.570 0.051 0.000 3.428 176 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 176 I C 1.035 177.236 176.117 0.140 0.000 1.287 176 I CA 1.512 62.864 61.300 0.087 0.000 1.396 176 I CB -0.450 37.663 38.000 0.189 0.000 1.062 176 I HN 0.262 nan 8.210 nan 0.000 0.471 177 D N 2.060 122.540 120.400 0.133 0.000 2.363 177 D HA 0.242 4.882 4.640 -0.000 0.000 0.214 177 D C 1.069 177.419 176.300 0.084 0.000 1.093 177 D CA 0.217 54.304 54.000 0.146 0.000 0.837 177 D CB 0.860 41.735 40.800 0.126 0.000 0.948 177 D HN 0.480 nan 8.370 nan 0.000 0.507 178 G N 0.000 108.841 108.800 0.068 0.000 5.446 178 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 178 G CA 0.000 45.148 45.100 0.079 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925