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 2vlr_1_E DATA FIRST_RESID 5 DATA SEQUENCE GITQSPKYLF RKEGQNVTLS cEQNLNHDAM YWYRQDPGQG LRLIYYSQIV DATA SEQUENCE NDFQKGDIAE GYSVSREKKE SFPLTVTSAQ KNPTAFYLcA SSSRASYEQY DATA SEQUENCE FGPGTRLTVT EDLKNVFPPE VAVFEPSEAE ISHTQKATLV cLATGFYPDH DATA SEQUENCE VELSWWVNGK EVHSGVSTDP QPLKEQPALN DSRYSLSSRL RVSATFWQNP DATA SEQUENCE RNHFRcQVQF YGLSENDEWT QDRAKPVTQI VSAEAWGRAD 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.854 174.900 -0.077 0.000 0.946 5 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 6 I N 1.012 121.558 120.570 -0.040 0.000 2.466 6 I HA 0.743 4.914 4.170 0.000 0.000 0.289 6 I C -0.189 175.924 176.117 -0.006 0.000 1.026 6 I CA -0.497 60.790 61.300 -0.022 0.000 1.078 6 I CB 2.170 40.168 38.000 -0.004 0.000 1.249 6 I HN 0.841 nan 8.210 nan 0.000 0.429 7 T N 2.851 117.400 114.554 -0.008 0.000 2.876 7 T HA 0.568 4.918 4.350 0.000 0.000 0.289 7 T C -0.851 173.853 174.700 0.007 0.000 1.014 7 T CA -0.717 61.384 62.100 0.002 0.000 0.986 7 T CB 1.831 70.702 68.868 0.005 0.000 1.021 7 T HN 0.685 nan 8.240 nan 0.000 0.458 8 Q N 1.358 121.166 119.800 0.014 0.000 2.353 8 Q HA 0.698 5.038 4.340 0.000 0.000 0.268 8 Q C -0.850 175.166 176.000 0.027 0.000 1.045 8 Q CA -0.955 54.870 55.803 0.038 0.000 0.811 8 Q CB 2.369 31.133 28.738 0.043 0.000 1.305 8 Q HN 0.980 nan 8.270 nan 0.000 0.447 9 S N 0.865 116.586 115.700 0.034 0.000 2.595 9 S HA 0.798 5.269 4.470 0.000 0.000 0.281 9 S C -2.682 171.924 174.600 0.010 0.000 1.117 9 S CA -1.289 56.917 58.200 0.011 0.000 0.873 9 S CB 1.616 64.821 63.200 0.007 0.000 1.108 9 S HN 0.355 nan 8.310 nan 0.000 0.477 10 P HA 0.468 nan 4.420 nan 0.000 0.297 10 P C 0.386 177.632 177.300 -0.090 0.000 1.307 10 P CA -0.785 62.289 63.100 -0.042 0.000 0.773 10 P CB 0.805 32.480 31.700 -0.041 0.000 1.265 11 K N -1.243 119.055 120.400 -0.170 0.000 2.097 11 K HA -0.062 4.259 4.320 0.000 0.000 0.205 11 K C -0.242 176.026 176.600 -0.553 0.000 1.050 11 K CA 1.240 57.325 56.287 -0.338 0.000 0.938 11 K CB -0.109 32.153 32.500 -0.397 0.000 0.718 11 K HN 0.387 nan 8.250 nan 0.000 0.442 12 Y N 0.126 120.235 120.300 -0.319 0.000 2.406 12 Y HA 0.435 4.985 4.550 0.001 0.000 0.340 12 Y C -0.553 175.216 175.900 -0.218 0.000 0.975 12 Y CA -0.924 56.920 58.100 -0.427 0.000 1.056 12 Y CB 1.761 39.804 38.460 -0.695 0.000 1.210 12 Y HN -0.168 nan 8.280 nan 0.000 0.448 13 L N 3.795 125.058 121.223 0.067 0.000 2.388 13 L HA 0.597 4.938 4.340 0.000 0.000 0.264 13 L C -1.689 175.406 176.870 0.375 0.000 0.998 13 L CA -1.044 53.896 54.840 0.167 0.000 0.817 13 L CB 2.847 44.959 42.059 0.088 0.000 1.338 13 L HN 0.681 nan 8.230 nan 0.000 0.414 14 F N 3.289 123.329 119.950 0.150 0.000 2.605 14 F HA 0.607 5.135 4.527 0.001 0.000 0.320 14 F C -1.071 174.791 175.800 0.104 0.000 1.159 14 F CA -0.502 57.595 58.000 0.161 0.000 0.999 14 F CB 1.244 40.336 39.000 0.152 0.000 1.258 14 F HN 0.306 nan 8.300 nan 0.000 0.464 15 R N 3.718 123.823 120.500 -0.657 0.000 2.774 15 R HA 0.362 4.702 4.340 0.000 0.000 0.272 15 R C -1.252 174.751 176.300 -0.495 0.000 1.000 15 R CA -1.171 54.671 56.100 -0.429 0.000 0.906 15 R CB 2.310 32.501 30.300 -0.181 0.000 1.227 15 R HN 0.727 nan 8.270 nan 0.000 0.468 16 K N 1.839 122.092 120.400 -0.244 0.000 2.237 16 K HA 0.016 4.336 4.320 0.000 0.000 0.270 16 K C 0.135 176.680 176.600 -0.091 0.000 1.015 16 K CA -0.196 56.013 56.287 -0.131 0.000 0.949 16 K CB 0.810 33.284 32.500 -0.043 0.000 0.976 16 K HN 0.490 nan 8.250 nan 0.000 0.472 17 E N 2.298 122.466 120.200 -0.054 0.000 2.608 17 E HA -0.148 4.203 4.350 0.000 0.000 0.259 17 E C 0.433 177.012 176.600 -0.034 0.000 0.951 17 E CA 1.618 57.998 56.400 -0.033 0.000 0.945 17 E CB 0.179 29.874 29.700 -0.008 0.000 0.916 17 E HN 0.860 nan 8.360 nan 0.000 0.477 18 G N 3.961 112.738 108.800 -0.040 0.000 2.217 18 G HA2 -0.274 3.687 3.960 0.000 0.000 0.246 18 G HA3 -0.274 3.687 3.960 0.000 0.000 0.246 18 G C 0.194 175.066 174.900 -0.046 0.000 0.990 18 G CA 0.303 45.380 45.100 -0.039 0.000 0.627 18 G HN 0.567 nan 8.290 nan 0.000 0.522 19 Q N 1.094 120.862 119.800 -0.054 0.000 2.322 19 Q HA 0.323 4.663 4.340 0.000 0.000 0.256 19 Q C -0.378 175.579 176.000 -0.072 0.000 0.960 19 Q CA -0.612 55.157 55.803 -0.057 0.000 0.934 19 Q CB 0.508 29.211 28.738 -0.058 0.000 1.200 19 Q HN 0.333 nan 8.270 nan 0.000 0.435 20 N N 1.439 120.095 118.700 -0.072 0.000 2.454 20 N HA 0.091 4.831 4.740 0.000 0.000 0.260 20 N C -0.868 174.585 175.510 -0.095 0.000 1.218 20 N CA 0.173 53.169 53.050 -0.091 0.000 0.904 20 N CB 0.908 39.343 38.487 -0.085 0.000 1.065 20 N HN 0.264 nan 8.380 nan 0.000 0.462 21 V N 1.809 121.651 119.914 -0.121 0.000 2.876 21 V HA 0.538 4.659 4.120 0.000 0.000 0.312 21 V C -0.658 175.329 176.094 -0.178 0.000 1.085 21 V CA -0.445 61.778 62.300 -0.128 0.000 0.945 21 V CB 2.301 34.057 31.823 -0.113 0.000 1.017 21 V HN 0.675 nan 8.190 nan 0.000 0.428 22 T N 7.255 121.709 114.554 -0.166 0.000 2.792 22 T HA 0.600 4.950 4.350 0.000 0.000 0.280 22 T C -0.628 173.953 174.700 -0.198 0.000 0.990 22 T CA -0.305 61.672 62.100 -0.206 0.000 0.960 22 T CB 0.953 69.727 68.868 -0.157 0.000 0.939 22 T HN 0.523 nan 8.240 nan 0.000 0.439 23 L N 2.102 123.152 121.223 -0.288 0.000 2.322 23 L HA 0.607 4.948 4.340 0.000 0.000 0.279 23 L C 0.707 177.559 176.870 -0.030 0.000 1.036 23 L CA -0.939 53.779 54.840 -0.202 0.000 0.807 23 L CB 1.598 43.438 42.059 -0.365 0.000 1.226 23 L HN 0.544 nan 8.230 nan 0.000 0.433 24 S N 1.215 116.965 115.700 0.085 0.000 2.584 24 S HA 0.438 4.908 4.470 0.000 0.000 0.273 24 S C -0.654 174.099 174.600 0.255 0.000 1.311 24 S CA -0.355 57.930 58.200 0.140 0.000 1.034 24 S CB 0.946 64.190 63.200 0.074 0.000 0.939 24 S HN 0.742 nan 8.310 nan 0.000 0.513 25 c N 4.970 123.693 118.600 0.206 0.000 2.817 25 c HA 0.586 5.156 4.570 0.000 0.000 0.385 25 c C -1.464 172.676 174.090 0.083 0.000 1.050 25 c CA -0.451 55.945 56.329 0.112 0.000 1.245 25 c CB 0.318 42.842 42.510 0.022 0.000 1.706 25 c HN 0.953 nan 8.230 nan 0.000 0.488 26 E N 3.389 123.612 120.200 0.038 0.000 2.317 26 E HA 0.638 4.988 4.350 0.000 0.000 0.270 26 E C -1.314 175.285 176.600 -0.002 0.000 0.885 26 E CA -0.375 56.041 56.400 0.027 0.000 0.760 26 E CB 2.366 32.080 29.700 0.022 0.000 1.227 26 E HN 0.756 nan 8.360 nan 0.000 0.434 27 Q N 0.152 119.943 119.800 -0.014 0.000 2.284 27 Q HA 0.363 4.703 4.340 0.000 0.000 0.269 27 Q C -0.650 175.310 176.000 -0.067 0.000 1.026 27 Q CA -0.893 54.881 55.803 -0.050 0.000 0.831 27 Q CB 0.872 29.575 28.738 -0.060 0.000 1.322 27 Q HN 0.372 nan 8.270 nan 0.000 0.419 28 N N 3.060 121.708 118.700 -0.087 0.000 2.453 28 N HA 0.145 4.885 4.740 0.000 0.000 0.270 28 N C -0.372 175.049 175.510 -0.148 0.000 1.195 28 N CA -0.266 52.729 53.050 -0.092 0.000 0.902 28 N CB 0.142 38.591 38.487 -0.063 0.000 1.186 28 N HN 0.784 nan 8.380 nan 0.000 0.510 29 L N -0.925 120.150 121.223 -0.246 0.000 2.558 29 L HA 0.136 4.476 4.340 0.000 0.000 0.225 29 L C 0.257 176.920 176.870 -0.345 0.000 1.128 29 L CA -0.020 54.572 54.840 -0.413 0.000 0.868 29 L CB -0.478 41.089 42.059 -0.820 0.000 1.006 29 L HN 0.216 nan 8.230 nan 0.000 0.454 30 N N 0.184 118.775 118.700 -0.182 0.000 2.815 30 N HA -0.220 4.520 4.740 0.000 0.000 0.249 30 N C -0.133 175.417 175.510 0.067 0.000 1.114 30 N CA 0.515 53.534 53.050 -0.052 0.000 0.717 30 N CB -1.644 36.824 38.487 -0.031 0.000 1.074 30 N HN 0.496 nan 8.380 nan 0.000 0.555 31 H N -0.684 118.381 119.070 -0.010 0.000 2.487 31 H HA 0.170 4.726 4.556 0.000 0.000 0.333 31 H C 0.503 175.828 175.328 -0.006 0.000 1.114 31 H CA -0.894 55.158 56.048 0.008 0.000 1.310 31 H CB 1.004 30.779 29.762 0.022 0.000 1.462 31 H HN 0.137 nan 8.280 nan 0.000 0.516 32 D N 1.433 121.900 120.400 0.112 0.000 2.213 32 D HA 0.047 4.687 4.640 0.000 0.000 0.205 32 D C 0.396 176.682 176.300 -0.022 0.000 0.961 32 D CA 0.542 54.560 54.000 0.030 0.000 0.853 32 D CB 0.428 41.238 40.800 0.017 0.000 0.967 32 D HN 0.504 nan 8.370 nan 0.000 0.496 33 A N 0.495 123.315 122.820 0.000 0.000 2.337 33 A HA 0.715 5.035 4.320 0.000 0.000 0.329 33 A C -0.351 177.164 177.584 -0.114 0.000 1.146 33 A CA -0.447 51.541 52.037 -0.081 0.000 0.800 33 A CB 1.362 20.402 19.000 0.068 0.000 1.220 33 A HN -0.028 nan 8.150 nan 0.000 0.472 34 M N 1.198 120.520 119.600 -0.462 0.000 2.572 34 M HA 0.576 5.057 4.480 0.000 0.000 0.299 34 M C -1.791 174.125 176.300 -0.640 0.000 1.205 34 M CA -0.272 54.775 55.300 -0.422 0.000 0.876 34 M CB 2.276 34.639 32.600 -0.395 0.000 1.728 34 M HN 0.704 nan 8.290 nan 0.000 0.458 35 Y N -0.536 119.752 120.300 -0.021 0.000 2.534 35 Y HA 0.512 5.062 4.550 0.001 0.000 0.345 35 Y C -1.473 174.345 175.900 -0.137 0.000 1.031 35 Y CA -0.667 57.424 58.100 -0.015 0.000 1.022 35 Y CB 1.775 40.100 38.460 -0.224 0.000 1.292 35 Y HN 0.653 nan 8.280 nan 0.000 0.459 36 W N 2.241 123.544 121.300 0.006 0.000 2.702 36 W HA 0.674 5.334 4.660 -0.000 0.000 0.331 36 W C -1.512 174.824 176.519 -0.306 0.000 1.049 36 W CA -0.704 56.589 57.345 -0.086 0.000 1.230 36 W CB 1.518 30.919 29.460 -0.099 0.000 1.408 36 W HN 0.361 nan 8.180 nan 0.000 0.492 37 Y N 1.678 122.203 120.300 0.375 0.000 2.499 37 Y HA 0.570 5.120 4.550 0.001 0.000 0.347 37 Y C 0.113 176.082 175.900 0.115 0.000 0.987 37 Y CA -1.590 56.638 58.100 0.212 0.000 1.044 37 Y CB 1.919 40.498 38.460 0.198 0.000 1.245 37 Y HN 0.339 nan 8.280 nan 0.000 0.461 38 R N 1.340 121.917 120.500 0.129 0.000 2.711 38 R HA 0.695 5.035 4.340 0.000 0.000 0.284 38 R C -1.455 174.836 176.300 -0.015 0.000 0.968 38 R CA -1.051 54.965 56.100 -0.141 0.000 0.924 38 R CB 2.268 32.377 30.300 -0.318 0.000 1.162 38 R HN 0.738 nan 8.270 nan 0.000 0.465 39 Q N 2.015 121.792 119.800 -0.039 0.000 2.274 39 Q HA 0.246 4.586 4.340 0.000 0.000 0.268 39 Q C -1.497 174.541 176.000 0.062 0.000 1.015 39 Q CA -0.797 55.040 55.803 0.055 0.000 0.775 39 Q CB 2.067 30.883 28.738 0.129 0.000 1.256 39 Q HN 0.675 nan 8.270 nan 0.000 0.442 40 D N 4.255 124.686 120.400 0.051 0.000 2.340 40 D HA 0.343 4.983 4.640 0.000 0.000 0.251 40 D C -2.392 173.938 176.300 0.050 0.000 1.080 40 D CA -1.622 52.413 54.000 0.058 0.000 0.971 40 D CB 0.872 41.705 40.800 0.056 0.000 1.137 40 D HN 0.362 nan 8.370 nan 0.000 0.475 41 P HA 0.104 nan 4.420 nan 0.000 0.260 41 P C 0.798 178.111 177.300 0.023 0.000 1.185 41 P CA 0.678 63.797 63.100 0.031 0.000 0.763 41 P CB 0.267 31.995 31.700 0.046 0.000 0.776 42 G N 1.836 110.640 108.800 0.006 0.000 2.180 42 G HA2 -0.283 3.677 3.960 0.000 0.000 0.263 42 G HA3 -0.283 3.677 3.960 0.000 0.000 0.263 42 G C 0.176 175.079 174.900 0.004 0.000 0.989 42 G CA 0.021 45.123 45.100 0.002 0.000 0.692 42 G HN 0.571 nan 8.290 nan 0.000 0.526 43 Q N -0.896 118.910 119.800 0.010 0.000 2.385 43 Q HA 0.630 4.970 4.340 0.000 0.000 0.262 43 Q C 0.939 176.941 176.000 0.003 0.000 1.050 43 Q CA -0.432 55.379 55.803 0.012 0.000 0.903 43 Q CB 1.474 30.228 28.738 0.026 0.000 1.325 43 Q HN 0.330 nan 8.270 nan 0.000 0.485 44 G N -0.197 108.606 108.800 0.005 0.000 2.532 44 G HA2 0.502 4.462 3.960 0.000 0.000 0.291 44 G HA3 0.502 4.462 3.960 0.000 0.000 0.291 44 G C -0.601 174.303 174.900 0.007 0.000 1.349 44 G CA -0.725 44.370 45.100 -0.009 0.000 1.038 44 G HN 0.373 nan 8.290 nan 0.000 0.518 45 L N -0.009 121.208 121.223 -0.011 0.000 2.371 45 L HA 0.459 4.799 4.340 0.000 0.000 0.272 45 L C 0.492 177.436 176.870 0.124 0.000 1.124 45 L CA -0.203 54.653 54.840 0.027 0.000 0.816 45 L CB 0.907 42.891 42.059 -0.125 0.000 1.129 45 L HN 0.342 nan 8.230 nan 0.000 0.448 46 R N 2.479 123.106 120.500 0.212 0.000 2.502 46 R HA 0.385 4.725 4.340 0.000 0.000 0.300 46 R C -1.227 175.235 176.300 0.270 0.000 0.984 46 R CA -1.045 55.175 56.100 0.200 0.000 0.882 46 R CB 2.257 32.628 30.300 0.118 0.000 1.180 46 R HN 0.324 nan 8.270 nan 0.000 0.444 47 L N 5.171 126.532 121.223 0.230 0.000 2.369 47 L HA 0.213 4.553 4.340 0.000 0.000 0.279 47 L C 0.674 177.569 176.870 0.041 0.000 1.108 47 L CA 0.566 55.455 54.840 0.082 0.000 0.852 47 L CB 0.429 42.528 42.059 0.065 0.000 1.169 47 L HN 0.728 nan 8.230 nan 0.000 0.452 48 I N 4.506 125.075 120.570 -0.000 0.000 2.364 48 I HA 0.019 4.189 4.170 0.000 0.000 0.241 48 I C -0.264 175.851 176.117 -0.003 0.000 1.082 48 I CA 0.468 61.746 61.300 -0.036 0.000 1.401 48 I CB 0.015 37.912 38.000 -0.173 0.000 1.126 48 I HN 0.451 nan 8.210 nan 0.000 0.429 49 Y N -0.991 119.369 120.300 0.101 0.000 2.624 49 Y HA 0.438 4.988 4.550 -0.001 0.000 0.334 49 Y C -1.004 175.124 175.900 0.379 0.000 1.155 49 Y CA -1.318 56.897 58.100 0.190 0.000 1.046 49 Y CB 1.901 40.400 38.460 0.064 0.000 1.316 49 Y HN 0.084 nan 8.280 nan 0.000 0.457 50 Y N -1.110 119.430 120.300 0.399 0.000 2.670 50 Y HA 0.791 5.342 4.550 0.002 0.000 0.334 50 Y C -1.230 174.662 175.900 -0.013 0.000 1.185 50 Y CA -1.265 56.878 58.100 0.072 0.000 1.053 50 Y CB 2.018 40.350 38.460 -0.214 0.000 1.298 50 Y HN 0.423 nan 8.280 nan 0.000 0.459 51 S N 0.842 116.351 115.700 -0.319 0.000 2.680 51 S HA 0.234 4.704 4.470 0.000 0.000 0.262 51 S C -0.527 173.872 174.600 -0.334 0.000 1.138 51 S CA -0.607 57.379 58.200 -0.356 0.000 1.072 51 S CB 1.215 64.015 63.200 -0.667 0.000 1.097 51 S HN 0.858 nan 8.310 nan 0.000 0.468 52 Q N 2.472 122.181 119.800 -0.152 0.000 2.435 52 Q HA 0.273 4.613 4.340 0.000 0.000 0.207 52 Q C -0.069 175.892 176.000 -0.065 0.000 0.956 52 Q CA 0.605 56.374 55.803 -0.057 0.000 0.917 52 Q CB 0.235 28.986 28.738 0.022 0.000 0.997 52 Q HN 0.685 nan 8.270 nan 0.000 0.497 53 I N -1.782 118.729 120.570 -0.099 0.000 2.763 53 I HA 0.084 4.255 4.170 0.000 0.000 0.292 53 I C -1.237 174.834 176.117 -0.077 0.000 1.610 53 I CA -0.761 60.497 61.300 -0.070 0.000 1.002 53 I CB 1.720 39.693 38.000 -0.046 0.000 1.416 53 I HN -0.275 nan 8.210 nan 0.000 0.479 54 V N 8.066 127.947 119.914 -0.055 0.000 2.788 54 V HA 0.184 4.304 4.120 0.000 0.000 0.307 54 V C 0.637 176.717 176.094 -0.024 0.000 1.069 54 V CA 0.952 63.233 62.300 -0.033 0.000 1.173 54 V CB 0.112 31.925 31.823 -0.016 0.000 0.925 54 V HN 1.020 nan 8.190 nan 0.000 0.492 55 N N 3.051 121.751 118.700 0.001 0.000 2.782 55 N HA -0.188 4.553 4.740 0.000 0.000 0.251 55 N C -0.420 175.049 175.510 -0.069 0.000 1.101 55 N CA 1.462 54.508 53.050 -0.007 0.000 0.764 55 N CB -1.095 37.381 38.487 -0.018 0.000 1.122 55 N HN 0.979 nan 8.380 nan 0.000 0.561 56 D N -0.835 119.520 120.400 -0.076 0.000 2.977 56 D HA 0.578 5.218 4.640 0.000 0.000 0.220 56 D C -1.010 175.224 176.300 -0.110 0.000 1.267 56 D CA -0.685 53.197 54.000 -0.198 0.000 0.884 56 D CB 1.117 41.821 40.800 -0.159 0.000 1.667 56 D HN 0.063 nan 8.370 nan 0.000 0.536 57 F N 0.764 120.689 119.950 -0.043 0.000 2.629 57 F HA 0.723 5.251 4.527 0.002 0.000 0.316 57 F C -1.084 174.688 175.800 -0.046 0.000 1.081 57 F CA -0.923 57.060 58.000 -0.029 0.000 0.954 57 F CB 1.374 40.437 39.000 0.105 0.000 1.337 57 F HN 0.341 nan 8.300 nan 0.000 0.474 58 Q N 0.404 120.298 119.800 0.156 0.000 2.462 58 Q HA 0.508 4.848 4.340 0.000 0.000 0.285 58 Q C -1.991 173.972 176.000 -0.062 0.000 1.035 58 Q CA -1.383 54.409 55.803 -0.018 0.000 0.799 58 Q CB 2.701 31.240 28.738 -0.330 0.000 1.452 58 Q HN 0.724 nan 8.270 nan 0.000 0.404 59 K N 0.627 120.943 120.400 -0.139 0.000 2.270 59 K HA 0.424 4.744 4.320 0.000 0.000 0.276 59 K C 0.422 176.958 176.600 -0.107 0.000 1.023 59 K CA 0.227 56.278 56.287 -0.393 0.000 0.955 59 K CB 0.857 33.162 32.500 -0.325 0.000 0.975 59 K HN 0.713 nan 8.250 nan 0.000 0.471 60 G N 0.910 109.667 108.800 -0.072 0.000 2.783 60 G HA2 -0.035 3.925 3.960 0.000 0.000 0.182 60 G HA3 -0.035 3.925 3.960 0.000 0.000 0.182 60 G C 0.042 174.968 174.900 0.044 0.000 1.516 60 G CA -0.230 44.943 45.100 0.121 0.000 1.079 60 G HN 0.647 nan 8.290 nan 0.000 0.573 61 D N -0.922 119.512 120.400 0.056 0.000 2.346 61 D HA 0.047 4.687 4.640 0.000 0.000 0.206 61 D C 0.228 176.556 176.300 0.047 0.000 1.001 61 D CA 0.468 54.499 54.000 0.052 0.000 0.871 61 D CB 1.127 41.968 40.800 0.067 0.000 0.943 61 D HN 0.083 nan 8.370 nan 0.000 0.518 62 I N 0.229 120.828 120.570 0.048 0.000 2.948 62 I HA 0.261 4.431 4.170 0.000 0.000 0.308 62 I C 0.606 176.800 176.117 0.128 0.000 1.478 62 I CA -0.390 60.965 61.300 0.092 0.000 0.843 62 I CB 0.477 38.550 38.000 0.121 0.000 2.100 62 I HN -0.212 nan 8.210 nan 0.000 0.625 63 A N 1.727 124.578 122.820 0.052 0.000 2.178 63 A HA 0.196 4.517 4.320 0.000 0.000 0.211 63 A C 1.092 178.806 177.584 0.217 0.000 1.157 63 A CA 0.197 52.251 52.037 0.030 0.000 0.780 63 A CB -0.196 18.596 19.000 -0.346 0.000 0.828 63 A HN 0.436 nan 8.150 nan 0.000 0.476 64 E N 0.232 120.525 120.200 0.156 0.000 2.417 64 E HA 0.290 4.641 4.350 0.000 0.000 0.261 64 E C 1.157 177.777 176.600 0.033 0.000 1.000 64 E CA 0.932 57.388 56.400 0.093 0.000 0.919 64 E CB 0.223 29.956 29.700 0.054 0.000 0.955 64 E HN 0.753 nan 8.360 nan 0.000 0.455 65 G N 3.658 112.446 108.800 -0.021 0.000 2.143 65 G HA2 -0.291 3.670 3.960 0.000 0.000 0.249 65 G HA3 -0.291 3.670 3.960 0.000 0.000 0.249 65 G C -0.246 174.466 174.900 -0.314 0.000 0.981 65 G CA 0.526 45.520 45.100 -0.176 0.000 0.665 65 G HN 0.472 nan 8.290 nan 0.000 0.528 66 Y N 0.296 120.619 120.300 0.038 0.000 2.562 66 Y HA 0.697 5.247 4.550 -0.000 0.000 0.343 66 Y C 0.558 176.440 175.900 -0.031 0.000 1.025 66 Y CA -0.265 57.829 58.100 -0.011 0.000 1.082 66 Y CB 2.428 40.920 38.460 0.054 0.000 1.264 66 Y HN 0.554 nan 8.280 nan 0.000 0.478 67 S N 0.653 116.297 115.700 -0.094 0.000 2.618 67 S HA 0.921 5.391 4.470 0.000 0.000 0.277 67 S C -1.261 172.906 174.600 -0.722 0.000 1.138 67 S CA -0.651 57.292 58.200 -0.429 0.000 0.844 67 S CB 1.480 64.509 63.200 -0.286 0.000 1.127 67 S HN 0.929 nan 8.310 nan 0.000 0.474 68 V N -1.166 118.108 119.914 -1.068 0.000 3.160 68 V HA 1.022 5.142 4.120 0.000 0.000 0.310 68 V C -0.369 175.230 176.094 -0.826 0.000 1.181 68 V CA -0.343 61.376 62.300 -0.968 0.000 1.047 68 V CB 1.121 32.306 31.823 -1.063 0.000 1.068 68 V HN 1.633 nan 8.190 nan 0.000 0.441 69 S N 0.790 116.252 115.700 -0.396 0.000 2.618 69 S HA 0.885 5.355 4.470 0.000 0.000 0.277 69 S C -0.735 174.005 174.600 0.234 0.000 1.138 69 S CA -0.858 57.306 58.200 -0.060 0.000 0.844 69 S CB 2.438 65.630 63.200 -0.012 0.000 1.127 69 S HN 1.244 nan 8.310 nan 0.000 0.474 70 R N 0.407 121.077 120.500 0.283 0.000 2.734 70 R HA 0.348 4.688 4.340 0.000 0.000 0.242 70 R C -0.089 176.290 176.300 0.131 0.000 1.617 70 R CA 0.000 56.238 56.100 0.230 0.000 1.572 70 R CB -0.084 30.331 30.300 0.192 0.000 1.477 70 R HN 0.848 nan 8.270 nan 0.000 0.707 71 E N 0.867 121.129 120.200 0.103 0.000 2.371 71 E HA 0.054 4.404 4.350 0.000 0.000 0.194 71 E C -0.270 176.357 176.600 0.045 0.000 1.012 71 E CA 0.697 57.135 56.400 0.065 0.000 0.860 71 E CB 0.449 30.181 29.700 0.052 0.000 0.811 71 E HN 0.228 nan 8.360 nan 0.000 0.502 72 K N 0.293 120.722 120.400 0.049 0.000 2.498 72 K HA 0.224 4.544 4.320 0.000 0.000 0.254 72 K C 0.067 176.684 176.600 0.027 0.000 0.933 72 K CA -0.435 55.872 56.287 0.033 0.000 0.806 72 K CB 2.345 34.865 32.500 0.033 0.000 1.301 72 K HN -0.213 nan 8.250 nan 0.000 0.432 73 K N 1.484 121.891 120.400 0.011 0.000 2.063 73 K HA -0.212 4.109 4.320 0.000 0.000 0.208 73 K C 0.810 177.412 176.600 0.004 0.000 1.048 73 K CA 2.004 58.291 56.287 -0.001 0.000 0.928 73 K CB 0.225 32.724 32.500 -0.002 0.000 0.713 73 K HN 0.461 nan 8.250 nan 0.000 0.442 74 E N 0.185 120.392 120.200 0.012 0.000 2.268 74 E HA -0.034 4.316 4.350 0.000 0.000 0.195 74 E C 0.310 176.933 176.600 0.039 0.000 0.995 74 E CA 0.460 56.868 56.400 0.013 0.000 0.836 74 E CB 0.230 29.935 29.700 0.008 0.000 0.763 74 E HN 0.025 nan 8.360 nan 0.000 0.491 75 S N -0.892 114.850 115.700 0.069 0.000 2.526 75 S HA 0.571 5.042 4.470 0.000 0.000 0.293 75 S C -1.771 172.969 174.600 0.232 0.000 1.092 75 S CA -0.715 57.557 58.200 0.120 0.000 0.980 75 S CB 0.594 63.848 63.200 0.090 0.000 1.048 75 S HN 0.093 nan 8.310 nan 0.000 0.483 76 F N 6.221 126.210 119.950 0.065 0.000 2.971 76 F HA 0.453 4.980 4.527 -0.001 0.000 0.373 76 F C -2.670 173.282 175.800 0.254 0.000 1.288 76 F CA -2.116 55.952 58.000 0.114 0.000 1.204 76 F CB 1.267 40.314 39.000 0.078 0.000 1.852 76 F HN 0.295 nan 8.300 nan 0.000 0.624 77 P HA 0.254 nan 4.420 nan 0.000 0.275 77 P C -0.986 176.091 177.300 -0.372 0.000 1.227 77 P CA -0.273 62.786 63.100 -0.067 0.000 0.781 77 P CB 2.050 33.706 31.700 -0.074 0.000 0.906 78 L N 3.223 124.102 121.223 -0.573 0.000 2.305 78 L HA 0.453 4.794 4.340 0.000 0.000 0.284 78 L C -0.441 176.071 176.870 -0.597 0.000 1.013 78 L CA 0.078 54.374 54.840 -0.906 0.000 0.819 78 L CB 1.411 42.391 42.059 -1.800 0.000 1.227 78 L HN 0.247 nan 8.230 nan 0.000 0.417 79 T N 4.640 118.932 114.554 -0.436 0.000 2.749 79 T HA 0.438 4.788 4.350 0.000 0.000 0.287 79 T C -0.345 174.233 174.700 -0.203 0.000 0.970 79 T CA -0.383 61.542 62.100 -0.292 0.000 0.980 79 T CB 1.067 69.796 68.868 -0.231 0.000 0.924 79 T HN 0.341 nan 8.240 nan 0.000 0.456 80 V N 5.052 124.843 119.914 -0.206 0.000 2.353 80 V HA 0.312 4.432 4.120 0.000 0.000 0.264 80 V C 1.196 177.175 176.094 -0.193 0.000 1.049 80 V CA -0.818 61.372 62.300 -0.182 0.000 0.896 80 V CB 0.140 31.850 31.823 -0.187 0.000 1.025 80 V HN 1.067 nan 8.190 nan 0.000 0.475 81 T N 1.613 116.040 114.554 -0.211 0.000 2.788 81 T HA 0.171 4.521 4.350 0.000 0.000 0.280 81 T C 0.731 175.340 174.700 -0.152 0.000 0.984 81 T CA -0.527 61.478 62.100 -0.158 0.000 0.972 81 T CB 0.910 69.699 68.868 -0.131 0.000 1.039 81 T HN 0.519 nan 8.240 nan 0.000 0.530 82 S N 1.648 117.282 115.700 -0.109 0.000 3.679 82 S HA 0.267 4.737 4.470 0.000 0.000 0.178 82 S C 1.421 175.956 174.600 -0.107 0.000 0.971 82 S CA -0.214 57.932 58.200 -0.091 0.000 1.090 82 S CB -1.755 61.407 63.200 -0.064 0.000 1.529 82 S HN 0.907 nan 8.310 nan 0.000 0.480 83 A N 2.029 124.751 122.820 -0.163 0.000 3.154 83 A HA 0.013 4.333 4.320 0.000 0.000 0.157 83 A C 1.124 178.613 177.584 -0.157 0.000 0.966 83 A CA 0.822 52.719 52.037 -0.234 0.000 1.076 83 A CB -0.516 18.210 19.000 -0.456 0.000 0.868 83 A HN 0.550 nan 8.150 nan 0.000 0.549 84 Q N -1.313 118.389 119.800 -0.164 0.000 2.185 84 Q HA 0.331 4.671 4.340 0.000 0.000 0.225 84 Q C -0.535 175.434 176.000 -0.051 0.000 0.983 84 Q CA -0.287 55.472 55.803 -0.074 0.000 0.950 84 Q CB 0.675 29.392 28.738 -0.035 0.000 1.176 84 Q HN 0.318 nan 8.270 nan 0.000 0.510 85 K N 2.661 123.052 120.400 -0.015 0.000 3.006 85 K HA 0.128 4.448 4.320 0.000 0.000 0.262 85 K C -0.691 175.925 176.600 0.026 0.000 1.289 85 K CA 0.089 56.378 56.287 0.004 0.000 1.245 85 K CB -0.856 31.650 32.500 0.010 0.000 1.614 85 K HN 0.647 nan 8.250 nan 0.000 0.322 86 N N -1.342 117.377 118.700 0.031 0.000 2.471 86 N HA 0.083 4.824 4.740 0.000 0.000 0.270 86 N C -1.965 173.612 175.510 0.112 0.000 1.490 86 N CA -0.785 52.308 53.050 0.072 0.000 0.850 86 N CB 0.385 38.919 38.487 0.079 0.000 1.411 86 N HN -0.023 nan 8.380 nan 0.000 0.488 87 P HA 0.039 nan 4.420 nan 0.000 0.225 87 P C -0.083 177.378 177.300 0.268 0.000 1.156 87 P CA 0.699 63.901 63.100 0.171 0.000 0.787 87 P CB -0.073 31.670 31.700 0.073 0.000 0.802 88 T N 1.402 116.080 114.554 0.207 0.000 2.817 88 T HA 0.439 4.790 4.350 0.000 0.000 0.295 88 T C 0.299 175.127 174.700 0.213 0.000 0.958 88 T CA 0.624 62.862 62.100 0.230 0.000 1.157 88 T CB 0.028 69.018 68.868 0.203 0.000 0.898 88 T HN 0.279 nan 8.240 nan 0.000 0.536 89 A N 3.495 126.459 122.820 0.240 0.000 2.522 89 A HA 0.579 4.900 4.320 0.000 0.000 0.291 89 A C -1.629 176.046 177.584 0.152 0.000 1.039 89 A CA -0.951 51.139 52.037 0.087 0.000 0.643 89 A CB 0.633 19.525 19.000 -0.180 0.000 1.310 89 A HN 0.723 nan 8.150 nan 0.000 0.436 90 F N 1.340 121.238 119.950 -0.087 0.000 2.424 90 F HA 0.637 5.164 4.527 0.001 0.000 0.356 90 F C -0.965 174.768 175.800 -0.113 0.000 1.110 90 F CA -0.079 57.907 58.000 -0.024 0.000 1.161 90 F CB 0.474 39.472 39.000 -0.004 0.000 1.115 90 F HN 0.495 nan 8.300 nan 0.000 0.507 91 Y N 6.724 126.898 120.300 -0.211 0.000 2.331 91 Y HA 0.524 5.074 4.550 0.000 0.000 0.338 91 Y C -0.608 175.197 175.900 -0.158 0.000 0.976 91 Y CA -0.678 57.389 58.100 -0.055 0.000 1.137 91 Y CB 1.289 39.804 38.460 0.091 0.000 1.172 91 Y HN 0.400 nan 8.280 nan 0.000 0.478 92 L N 3.840 125.158 121.223 0.158 0.000 2.362 92 L HA 0.558 4.899 4.340 0.000 0.000 0.275 92 L C -0.739 176.161 176.870 0.050 0.000 0.998 92 L CA -0.640 54.252 54.840 0.087 0.000 0.820 92 L CB 1.685 43.839 42.059 0.158 0.000 1.270 92 L HN 0.697 nan 8.230 nan 0.000 0.415 93 c N 3.183 121.585 118.600 -0.330 0.000 2.454 93 c HA 0.983 5.554 4.570 0.000 0.000 0.336 93 c C 0.000 173.889 174.090 -0.335 0.000 1.189 93 c CA -0.185 55.712 56.329 -0.721 0.000 1.877 93 c CB 0.975 42.799 42.510 -1.142 0.000 2.348 93 c HN 0.940 nan 8.230 nan 0.000 0.508 94 A N 2.793 125.423 122.820 -0.316 0.000 2.606 94 A HA 0.902 5.222 4.320 0.000 0.000 0.293 94 A C -0.732 176.811 177.584 -0.069 0.000 1.082 94 A CA -0.074 51.757 52.037 -0.344 0.000 0.685 94 A CB 1.509 19.953 19.000 -0.927 0.000 1.284 94 A HN 1.731 nan 8.150 nan 0.000 0.408 95 S N 0.006 115.716 115.700 0.016 0.000 2.549 95 S HA 0.884 5.354 4.470 0.000 0.000 0.280 95 S C -0.477 174.188 174.600 0.109 0.000 1.109 95 S CA 0.129 58.432 58.200 0.172 0.000 0.905 95 S CB 1.541 64.908 63.200 0.277 0.000 1.081 95 S HN 2.162 nan 8.310 nan 0.000 0.477 96 S N 0.534 116.229 115.700 -0.009 0.000 2.599 96 S HA 0.616 5.086 4.470 0.000 0.000 0.287 96 S C 0.980 175.307 174.600 -0.454 0.000 1.105 96 S CA -0.097 57.932 58.200 -0.285 0.000 0.899 96 S CB 1.266 64.418 63.200 -0.080 0.000 1.100 96 S HN 1.416 nan 8.310 nan 0.000 0.482 97 S N 0.895 116.289 115.700 -0.511 0.000 2.368 97 S HA -0.063 4.407 4.470 0.000 0.000 0.225 97 S C 0.798 175.395 174.600 -0.006 0.000 1.030 97 S CA 0.596 58.694 58.200 -0.170 0.000 0.999 97 S CB -0.744 62.466 63.200 0.016 0.000 0.844 97 S HN 1.034 nan 8.310 nan 0.000 0.459 98 R N 0.367 120.880 120.500 0.021 0.000 2.807 98 R HA 0.786 5.126 4.340 0.000 0.000 0.276 98 R C -0.642 175.718 176.300 0.100 0.000 0.979 98 R CA -0.621 55.505 56.100 0.044 0.000 0.928 98 R CB 1.357 31.665 30.300 0.012 0.000 1.191 98 R HN 0.117 nan 8.270 nan 0.000 0.471 99 A N 1.497 124.391 122.820 0.124 0.000 2.565 99 A HA 0.260 4.581 4.320 0.000 0.000 0.237 99 A C 0.633 178.303 177.584 0.143 0.000 1.053 99 A CA 0.780 52.938 52.037 0.201 0.000 0.755 99 A CB -0.272 18.852 19.000 0.207 0.000 0.980 99 A HN 1.060 nan 8.150 nan 0.000 0.506 100 S N -1.259 114.504 115.700 0.105 0.000 2.319 100 S HA -0.188 4.282 4.470 0.000 0.000 0.253 100 S C 0.144 174.786 174.600 0.070 0.000 1.235 100 S CA 1.417 59.644 58.200 0.045 0.000 1.388 100 S CB -2.036 61.202 63.200 0.063 0.000 1.723 100 S HN 1.103 nan 8.310 nan 0.000 0.611 101 Y N 3.498 123.758 120.300 -0.067 0.000 2.334 101 Y HA 0.444 4.994 4.550 0.000 0.000 0.325 101 Y C 0.653 176.477 175.900 -0.127 0.000 1.308 101 Y CA -0.882 57.171 58.100 -0.079 0.000 1.389 101 Y CB 0.427 38.854 38.460 -0.055 0.000 1.328 101 Y HN 0.358 nan 8.280 nan 0.000 0.532 102 E N 2.278 121.941 120.200 -0.895 0.000 2.652 102 E HA -0.068 4.282 4.350 0.000 0.000 0.255 102 E C -1.178 175.157 176.600 -0.441 0.000 0.952 102 E CA 0.085 56.084 56.400 -0.668 0.000 0.947 102 E CB 0.127 29.332 29.700 -0.825 0.000 0.912 102 E HN 0.563 nan 8.360 nan 0.000 0.489 103 Q N 2.251 121.808 119.800 -0.405 0.000 2.230 103 Q HA 0.288 4.628 4.340 0.000 0.000 0.253 103 Q C -1.313 174.468 176.000 -0.364 0.000 0.919 103 Q CA -0.624 54.969 55.803 -0.350 0.000 0.908 103 Q CB 1.262 29.717 28.738 -0.472 0.000 1.245 103 Q HN 0.547 nan 8.270 nan 0.000 0.437 104 Y N 1.084 121.325 120.300 -0.099 0.000 2.352 104 Y HA 0.369 4.919 4.550 0.000 0.000 0.339 104 Y C -0.657 175.217 175.900 -0.044 0.000 0.992 104 Y CA -0.601 57.515 58.100 0.027 0.000 1.100 104 Y CB 0.928 39.445 38.460 0.095 0.000 1.192 104 Y HN 0.498 nan 8.280 nan 0.000 0.458 105 F N 1.371 121.369 119.950 0.079 0.000 2.399 105 F HA 0.558 5.086 4.527 0.001 0.000 0.334 105 F C 1.053 176.869 175.800 0.026 0.000 1.097 105 F CA -0.600 57.413 58.000 0.022 0.000 1.076 105 F CB 1.126 40.105 39.000 -0.034 0.000 1.162 105 F HN 0.591 nan 8.300 nan 0.000 0.495 106 G N 2.313 111.191 108.800 0.131 0.000 2.653 106 G HA2 0.258 4.218 3.960 0.000 0.000 0.265 106 G HA3 0.258 4.218 3.960 0.000 0.000 0.265 106 G C -1.754 173.204 174.900 0.096 0.000 1.237 106 G CA -0.886 44.257 45.100 0.072 0.000 0.946 106 G HN 0.488 nan 8.290 nan 0.000 0.522 107 P HA 0.164 nan 4.420 nan 0.000 0.225 107 P C 0.815 178.179 177.300 0.107 0.000 1.156 107 P CA 1.257 64.403 63.100 0.077 0.000 0.787 107 P CB 0.191 31.919 31.700 0.046 0.000 0.802 108 G N -1.336 107.475 108.800 0.019 0.000 2.587 108 G HA2 0.017 3.978 3.960 0.000 0.000 0.686 108 G HA3 0.017 3.978 3.960 0.000 0.000 0.686 108 G C -1.101 173.770 174.900 -0.048 0.000 1.236 108 G CA -0.770 44.236 45.100 -0.156 0.000 0.820 108 G HN 0.118 nan 8.290 nan 0.000 0.645 109 T N 2.210 116.690 114.554 -0.123 0.000 2.881 109 T HA 0.618 4.969 4.350 0.000 0.000 0.290 109 T C 0.044 174.859 174.700 0.191 0.000 1.000 109 T CA -0.814 61.304 62.100 0.031 0.000 0.978 109 T CB 1.419 70.325 68.868 0.064 0.000 0.997 109 T HN 0.587 nan 8.240 nan 0.000 0.443 110 R N 2.597 123.192 120.500 0.159 0.000 2.202 110 R HA 0.397 4.737 4.340 0.000 0.000 0.334 110 R C -0.757 175.672 176.300 0.215 0.000 1.036 110 R CA -0.751 55.497 56.100 0.247 0.000 0.878 110 R CB 0.974 31.319 30.300 0.076 0.000 1.067 110 R HN 0.411 nan 8.270 nan 0.000 0.457 111 L N 2.292 123.723 121.223 0.345 0.000 2.307 111 L HA 0.426 4.766 4.340 0.000 0.000 0.284 111 L C -0.627 176.470 176.870 0.377 0.000 1.023 111 L CA 0.173 55.210 54.840 0.328 0.000 0.810 111 L CB 2.033 44.239 42.059 0.245 0.000 1.231 111 L HN 0.442 nan 8.230 nan 0.000 0.423 112 T N 4.556 119.348 114.554 0.396 0.000 2.812 112 T HA 0.554 4.905 4.350 0.000 0.000 0.282 112 T C -0.755 174.019 174.700 0.123 0.000 0.990 112 T CA -0.394 61.888 62.100 0.304 0.000 0.960 112 T CB 1.469 70.502 68.868 0.276 0.000 0.948 112 T HN 0.355 nan 8.240 nan 0.000 0.438 113 V N 3.167 123.137 119.914 0.093 0.000 2.427 113 V HA 0.596 4.716 4.120 0.000 0.000 0.286 113 V C 0.570 176.704 176.094 0.066 0.000 1.034 113 V CA -0.525 61.764 62.300 -0.019 0.000 0.893 113 V CB 1.700 33.529 31.823 0.011 0.000 0.982 113 V HN 0.921 nan 8.190 nan 0.000 0.452 114 T N 2.357 116.905 114.554 -0.011 0.000 2.918 114 T HA 0.330 4.680 4.350 0.000 0.000 0.286 114 T C 0.946 175.699 174.700 0.088 0.000 1.026 114 T CA -0.444 61.755 62.100 0.165 0.000 1.031 114 T CB 1.598 70.661 68.868 0.324 0.000 1.046 114 T HN 0.825 nan 8.240 nan 0.000 0.479 115 E N 1.218 121.480 120.200 0.103 0.000 2.153 115 E HA -0.013 4.337 4.350 0.000 0.000 0.194 115 E C -0.115 176.520 176.600 0.059 0.000 0.988 115 E CA 0.759 57.194 56.400 0.059 0.000 0.811 115 E CB 0.255 29.979 29.700 0.041 0.000 0.746 115 E HN 0.489 nan 8.360 nan 0.000 0.466 116 D N -1.876 118.583 120.400 0.098 0.000 2.812 116 D HA 0.073 4.713 4.640 0.000 0.000 0.210 116 D C 0.041 176.456 176.300 0.191 0.000 1.260 116 D CA -0.344 53.717 54.000 0.102 0.000 0.817 116 D CB 1.094 41.933 40.800 0.065 0.000 1.694 116 D HN -0.123 nan 8.370 nan 0.000 0.530 117 L N 2.228 123.578 121.223 0.212 0.000 2.456 117 L HA -0.021 4.320 4.340 0.000 0.000 0.224 117 L C 1.852 178.934 176.870 0.354 0.000 1.148 117 L CA 0.546 55.597 54.840 0.351 0.000 0.825 117 L CB -0.162 42.120 42.059 0.371 0.000 0.937 117 L HN 0.171 nan 8.230 nan 0.000 0.450 118 K N 0.053 120.564 120.400 0.185 0.000 2.504 118 K HA -0.021 4.299 4.320 0.000 0.000 0.195 118 K C 1.206 177.853 176.600 0.077 0.000 1.036 118 K CA 0.506 56.855 56.287 0.104 0.000 0.984 118 K CB -0.286 32.208 32.500 -0.011 0.000 0.788 118 K HN 0.303 nan 8.250 nan 0.000 0.488 119 N N 0.292 119.080 118.700 0.147 0.000 2.463 119 N HA -0.033 4.707 4.740 0.000 0.000 0.181 119 N C 0.036 175.705 175.510 0.264 0.000 1.078 119 N CA 0.132 53.278 53.050 0.160 0.000 0.902 119 N CB 0.196 38.680 38.487 -0.005 0.000 0.970 119 N HN -0.129 nan 8.380 nan 0.000 0.451 120 V N 1.683 121.713 119.914 0.194 0.000 2.508 120 V HA 0.222 4.342 4.120 0.000 0.000 0.281 120 V C -0.413 175.589 176.094 -0.153 0.000 1.041 120 V CA 0.027 62.439 62.300 0.186 0.000 1.016 120 V CB -0.093 31.788 31.823 0.097 0.000 0.984 120 V HN -0.033 nan 8.190 nan 0.000 0.478 121 F N 5.659 125.699 119.950 0.151 0.000 2.581 121 F HA 0.548 5.076 4.527 0.000 0.000 0.311 121 F C -2.360 173.253 175.800 -0.311 0.000 1.113 121 F CA -2.061 55.932 58.000 -0.012 0.000 0.935 121 F CB 2.755 41.769 39.000 0.023 0.000 1.232 121 F HN 0.315 nan 8.300 nan 0.000 0.445 122 P HA 0.277 nan 4.420 nan 0.000 0.276 122 P C -2.825 174.231 177.300 -0.406 0.000 1.252 122 P CA -1.806 60.797 63.100 -0.829 0.000 0.802 122 P CB 0.663 32.121 31.700 -0.403 0.000 1.035 123 P HA 0.273 nan 4.420 nan 0.000 0.278 123 P C -0.444 176.815 177.300 -0.069 0.000 1.238 123 P CA -0.080 62.968 63.100 -0.087 0.000 0.794 123 P CB 1.069 32.698 31.700 -0.119 0.000 0.955 124 E N 0.380 120.578 120.200 -0.003 0.000 2.242 124 E HA 0.471 4.822 4.350 0.000 0.000 0.275 124 E C -0.743 175.859 176.600 0.003 0.000 1.002 124 E CA -1.024 55.369 56.400 -0.011 0.000 0.841 124 E CB 1.545 31.245 29.700 -0.001 0.000 1.109 124 E HN 0.171 nan 8.360 nan 0.000 0.394 125 V N 1.238 121.139 119.914 -0.023 0.000 2.638 125 V HA 0.698 4.819 4.120 0.000 0.000 0.306 125 V C -0.828 175.237 176.094 -0.049 0.000 1.052 125 V CA -0.682 61.598 62.300 -0.034 0.000 0.885 125 V CB 1.692 33.468 31.823 -0.079 0.000 0.999 125 V HN 0.773 nan 8.190 nan 0.000 0.424 126 A N 3.947 126.740 122.820 -0.045 0.000 2.455 126 A HA 0.875 5.195 4.320 0.000 0.000 0.300 126 A C -1.199 176.277 177.584 -0.180 0.000 1.040 126 A CA -0.536 51.410 52.037 -0.152 0.000 0.697 126 A CB 1.932 20.795 19.000 -0.228 0.000 1.265 126 A HN 0.650 nan 8.150 nan 0.000 0.407 127 V N 2.059 121.839 119.914 -0.222 0.000 2.472 127 V HA 0.531 4.652 4.120 0.000 0.000 0.290 127 V C -0.908 175.002 176.094 -0.307 0.000 1.037 127 V CA -0.169 62.076 62.300 -0.092 0.000 0.908 127 V CB 0.941 32.808 31.823 0.073 0.000 0.985 127 V HN 0.676 nan 8.190 nan 0.000 0.454 128 F N 2.077 122.075 119.950 0.079 0.000 2.444 128 F HA 0.475 5.002 4.527 0.000 0.000 0.342 128 F C 0.739 176.515 175.800 -0.040 0.000 1.121 128 F CA -0.660 57.358 58.000 0.031 0.000 0.997 128 F CB 1.158 40.169 39.000 0.020 0.000 1.130 128 F HN 0.477 nan 8.300 nan 0.000 0.454 129 E N 3.415 123.656 120.200 0.067 0.000 2.374 129 E HA 0.243 4.593 4.350 0.000 0.000 0.260 129 E C -2.304 174.154 176.600 -0.236 0.000 1.101 129 E CA -1.847 54.460 56.400 -0.154 0.000 0.907 129 E CB 0.244 29.957 29.700 0.022 0.000 1.014 129 E HN 0.260 nan 8.360 nan 0.000 0.427 130 P HA -0.038 nan 4.420 nan 0.000 0.267 130 P C -0.619 176.563 177.300 -0.196 0.000 1.205 130 P CA -0.040 62.803 63.100 -0.428 0.000 0.765 130 P CB 0.547 31.802 31.700 -0.741 0.000 0.828 131 S N 2.319 117.956 115.700 -0.106 0.000 2.562 131 S HA 0.007 4.477 4.470 0.000 0.000 0.281 131 S C 1.422 176.019 174.600 -0.006 0.000 1.333 131 S CA -0.389 57.791 58.200 -0.034 0.000 1.052 131 S CB 0.635 63.818 63.200 -0.028 0.000 0.884 131 S HN 0.525 nan 8.310 nan 0.000 0.506 132 E N 4.041 124.261 120.200 0.034 0.000 2.085 132 E HA -0.221 4.129 4.350 0.000 0.000 0.194 132 E C 2.023 178.649 176.600 0.044 0.000 0.994 132 E CA 1.769 58.203 56.400 0.057 0.000 0.801 132 E CB -1.527 28.210 29.700 0.062 0.000 0.743 132 E HN 0.833 nan 8.360 nan 0.000 0.453 133 A N 1.751 124.586 122.820 0.023 0.000 1.883 133 A HA -0.263 4.057 4.320 0.000 0.000 0.217 133 A C 2.236 179.841 177.584 0.035 0.000 1.186 133 A CA 2.023 54.069 52.037 0.015 0.000 0.624 133 A CB -0.743 18.244 19.000 -0.022 0.000 0.822 133 A HN 0.460 nan 8.150 nan 0.000 0.444 134 E N -0.180 120.032 120.200 0.019 0.000 2.077 134 E HA -0.186 4.165 4.350 0.000 0.000 0.193 134 E C 1.925 178.565 176.600 0.067 0.000 0.989 134 E CA 1.324 57.749 56.400 0.041 0.000 0.800 134 E CB -0.234 29.462 29.700 -0.006 0.000 0.746 134 E HN 0.680 nan 8.360 nan 0.000 0.452 135 I N 1.140 121.741 120.570 0.052 0.000 2.142 135 I HA -0.285 3.886 4.170 0.000 0.000 0.240 135 I C 2.752 178.915 176.117 0.077 0.000 1.078 135 I CA 1.580 62.921 61.300 0.068 0.000 1.343 135 I CB -0.413 37.644 38.000 0.095 0.000 1.046 135 I HN 0.219 nan 8.210 nan 0.000 0.405 136 S N -0.814 114.936 115.700 0.084 0.000 2.428 136 S HA -0.231 4.239 4.470 0.000 0.000 0.230 136 S C 1.921 176.579 174.600 0.096 0.000 1.014 136 S CA 0.993 59.241 58.200 0.080 0.000 0.957 136 S CB -0.573 62.671 63.200 0.074 0.000 0.784 136 S HN 0.514 nan 8.310 nan 0.000 0.499 137 H N 1.965 121.042 119.070 0.011 0.000 2.436 137 H HA 0.074 4.630 4.556 0.000 0.000 0.294 137 H C 2.084 177.415 175.328 0.004 0.000 1.048 137 H CA 1.988 58.039 56.048 0.006 0.000 1.353 137 H CB 0.037 29.799 29.762 0.000 0.000 1.414 137 H HN 0.650 nan 8.280 nan 0.000 0.536 138 T N -4.394 110.179 114.554 0.032 0.000 2.986 138 T HA 0.098 4.448 4.350 0.000 0.000 0.264 138 T C 0.862 175.559 174.700 -0.004 0.000 0.964 138 T CA 0.457 62.545 62.100 -0.020 0.000 0.895 138 T CB 0.303 69.181 68.868 0.017 0.000 1.163 138 T HN 0.190 nan 8.240 nan 0.000 0.517 139 Q N 0.718 120.531 119.800 0.022 0.000 2.481 139 Q HA -0.160 4.181 4.340 0.000 0.000 0.258 139 Q C -0.641 175.385 176.000 0.043 0.000 0.961 139 Q CA 1.131 56.956 55.803 0.037 0.000 1.121 139 Q CB -1.888 26.865 28.738 0.026 0.000 1.503 139 Q HN 0.771 nan 8.270 nan 0.000 0.544 140 K N -1.042 119.376 120.400 0.031 0.000 2.350 140 K HA 0.876 5.196 4.320 0.000 0.000 0.241 140 K C -1.055 175.543 176.600 -0.004 0.000 0.994 140 K CA -0.472 55.825 56.287 0.018 0.000 0.839 140 K CB 1.969 34.466 32.500 -0.005 0.000 1.244 140 K HN 0.081 nan 8.250 nan 0.000 0.443 141 A N 1.291 124.086 122.820 -0.043 0.000 2.499 141 A HA 0.360 4.680 4.320 0.000 0.000 0.280 141 A C -1.000 176.444 177.584 -0.233 0.000 1.135 141 A CA -0.645 51.302 52.037 -0.150 0.000 0.744 141 A CB 0.922 19.824 19.000 -0.165 0.000 1.213 141 A HN 0.513 nan 8.150 nan 0.000 0.434 142 T N 3.641 118.057 114.554 -0.230 0.000 2.733 142 T HA 0.486 4.836 4.350 0.000 0.000 0.294 142 T C -0.063 174.463 174.700 -0.289 0.000 0.956 142 T CA -0.002 61.957 62.100 -0.235 0.000 0.987 142 T CB 0.100 68.880 68.868 -0.147 0.000 0.920 142 T HN 0.383 nan 8.240 nan 0.000 0.470 143 L N 3.808 124.819 121.223 -0.354 0.000 2.350 143 L HA 0.537 4.877 4.340 0.000 0.000 0.275 143 L C 0.006 176.854 176.870 -0.037 0.000 1.099 143 L CA -0.372 54.315 54.840 -0.255 0.000 0.808 143 L CB 1.160 43.006 42.059 -0.354 0.000 1.149 143 L HN 0.341 nan 8.230 nan 0.000 0.442 144 V N 1.608 121.629 119.914 0.178 0.000 2.487 144 V HA 0.335 4.455 4.120 0.000 0.000 0.298 144 V C -0.553 175.837 176.094 0.494 0.000 1.028 144 V CA -0.695 61.787 62.300 0.304 0.000 0.860 144 V CB 1.829 33.735 31.823 0.138 0.000 0.991 144 V HN 0.898 nan 8.190 nan 0.000 0.427 145 c N 7.158 126.055 118.600 0.495 0.000 2.319 145 c HA 0.700 5.271 4.570 0.000 0.000 0.335 145 c C -0.299 173.922 174.090 0.219 0.000 1.274 145 c CA -0.519 55.959 56.329 0.248 0.000 1.806 145 c CB -0.473 41.963 42.510 -0.123 0.000 2.329 145 c HN 0.846 nan 8.230 nan 0.000 0.524 146 L N 6.011 127.378 121.223 0.241 0.000 2.325 146 L HA 0.585 4.925 4.340 0.000 0.000 0.281 146 L C 0.263 177.220 176.870 0.145 0.000 1.004 146 L CA -0.249 54.716 54.840 0.208 0.000 0.823 146 L CB 1.415 43.644 42.059 0.283 0.000 1.236 146 L HN 0.836 nan 8.230 nan 0.000 0.415 147 A N 2.532 125.443 122.820 0.151 0.000 2.249 147 A HA 0.748 5.068 4.320 0.000 0.000 0.314 147 A C 0.006 177.784 177.584 0.323 0.000 1.290 147 A CA -0.377 51.772 52.037 0.186 0.000 0.893 147 A CB 0.721 19.792 19.000 0.119 0.000 1.165 147 A HN 0.665 nan 8.150 nan 0.000 0.530 148 T N -1.105 113.585 114.554 0.226 0.000 2.916 148 T HA 0.689 5.039 4.350 0.000 0.000 0.292 148 T C 0.731 175.471 174.700 0.067 0.000 1.055 148 T CA 0.006 62.171 62.100 0.109 0.000 1.009 148 T CB 1.518 70.412 68.868 0.044 0.000 1.118 148 T HN 2.288 nan 8.240 nan 0.000 0.497 149 G N 1.070 109.816 108.800 -0.091 0.000 2.143 149 G HA2 -0.173 3.787 3.960 0.000 0.000 0.249 149 G HA3 -0.173 3.787 3.960 0.000 0.000 0.249 149 G C -0.121 174.750 174.900 -0.048 0.000 0.981 149 G CA 0.129 45.150 45.100 -0.132 0.000 0.665 149 G HN 1.366 nan 8.290 nan 0.000 0.528 150 F N -0.503 119.451 119.950 0.007 0.000 2.394 150 F HA 0.815 5.342 4.527 0.000 0.000 0.340 150 F C -0.233 175.743 175.800 0.294 0.000 1.105 150 F CA -2.293 55.720 58.000 0.022 0.000 1.124 150 F CB 0.948 39.872 39.000 -0.128 0.000 1.145 150 F HN 0.165 nan 8.300 nan 0.000 0.505 151 Y N 4.952 125.466 120.300 0.355 0.000 2.441 151 Y HA 0.521 5.071 4.550 0.000 0.000 0.334 151 Y C -2.889 173.208 175.900 0.329 0.000 1.061 151 Y CA -2.622 55.706 58.100 0.380 0.000 1.032 151 Y CB 2.460 41.110 38.460 0.318 0.000 1.266 151 Y HN 0.528 nan 8.280 nan 0.000 0.441 152 P HA 0.094 nan 4.420 nan 0.000 0.277 152 P C -0.868 176.380 177.300 -0.087 0.000 1.271 152 P CA -0.125 62.526 63.100 -0.747 0.000 0.795 152 P CB 0.889 31.971 31.700 -1.029 0.000 1.101 153 D N -0.175 120.120 120.400 -0.175 0.000 2.608 153 D HA -0.003 4.638 4.640 0.000 0.000 0.224 153 D C -0.711 175.671 176.300 0.136 0.000 1.123 153 D CA -0.001 54.029 54.000 0.050 0.000 1.030 153 D CB -1.266 39.242 40.800 -0.486 0.000 1.093 153 D HN 0.468 nan 8.370 nan 0.000 0.497 154 H N 0.507 119.563 119.070 -0.023 0.000 2.541 154 H HA 0.374 4.930 4.556 0.000 0.000 0.246 154 H C -0.442 174.649 175.328 -0.395 0.000 1.341 154 H CA -1.037 54.802 56.048 -0.348 0.000 1.469 154 H CB 1.302 30.797 29.762 -0.446 0.000 1.472 154 H HN 0.261 nan 8.280 nan 0.000 0.503 155 V N -0.328 119.472 119.914 -0.190 0.000 3.114 155 V HA 0.578 4.698 4.120 0.000 0.000 0.308 155 V C -0.676 175.386 176.094 -0.054 0.000 1.168 155 V CA -1.045 61.141 62.300 -0.191 0.000 1.015 155 V CB 2.927 34.483 31.823 -0.444 0.000 1.050 155 V HN 0.511 nan 8.190 nan 0.000 0.433 156 E N 2.285 122.464 120.200 -0.035 0.000 2.244 156 E HA 0.581 4.931 4.350 0.000 0.000 0.260 156 E C -1.366 175.232 176.600 -0.004 0.000 0.884 156 E CA -0.441 55.986 56.400 0.044 0.000 0.777 156 E CB 2.683 32.468 29.700 0.142 0.000 1.197 156 E HN 0.790 nan 8.360 nan 0.000 0.416 157 L N 2.788 124.012 121.223 0.002 0.000 2.309 157 L HA 0.603 4.943 4.340 0.000 0.000 0.282 157 L C -0.799 176.079 176.870 0.013 0.000 1.036 157 L CA -0.163 54.658 54.840 -0.032 0.000 0.806 157 L CB 0.988 43.017 42.059 -0.051 0.000 1.220 157 L HN 0.655 nan 8.230 nan 0.000 0.429 158 S N 1.910 117.606 115.700 -0.006 0.000 2.564 158 S HA 0.605 5.075 4.470 0.000 0.000 0.274 158 S C -1.563 173.035 174.600 -0.003 0.000 1.124 158 S CA -0.832 57.394 58.200 0.044 0.000 0.869 158 S CB 1.067 64.356 63.200 0.148 0.000 1.105 158 S HN 0.578 nan 8.310 nan 0.000 0.472 159 W N 0.470 121.745 121.300 -0.042 0.000 2.551 159 W HA 0.704 5.364 4.660 0.000 0.000 0.330 159 W C -1.453 174.964 176.519 -0.169 0.000 1.063 159 W CA -0.166 57.189 57.345 0.017 0.000 1.222 159 W CB 1.414 30.871 29.460 -0.005 0.000 1.349 159 W HN 0.683 nan 8.180 nan 0.000 0.536 160 W N 2.834 124.243 121.300 0.181 0.000 2.619 160 W HA 0.605 5.265 4.660 0.000 0.000 0.327 160 W C -1.292 175.218 176.519 -0.014 0.000 1.027 160 W CA -0.946 56.412 57.345 0.022 0.000 1.233 160 W CB 1.106 30.520 29.460 -0.078 0.000 1.370 160 W HN -0.164 nan 8.180 nan 0.000 0.453 161 V N 4.582 124.551 119.914 0.093 0.000 2.448 161 V HA 0.269 4.389 4.120 0.000 0.000 0.295 161 V C 0.096 176.161 176.094 -0.049 0.000 1.025 161 V CA -1.189 61.086 62.300 -0.041 0.000 0.859 161 V CB 1.468 33.296 31.823 0.008 0.000 0.988 161 V HN 0.688 nan 8.190 nan 0.000 0.431 162 N N 4.030 122.650 118.700 -0.133 0.000 2.716 162 N HA -0.226 4.514 4.740 0.000 0.000 0.250 162 N C 1.141 176.661 175.510 0.016 0.000 1.033 162 N CA 1.469 54.490 53.050 -0.049 0.000 0.727 162 N CB -1.025 37.458 38.487 -0.007 0.000 0.950 162 N HN 1.554 nan 8.380 nan 0.000 0.541 163 G N -1.591 107.228 108.800 0.032 0.000 2.176 163 G HA2 -0.328 3.632 3.960 0.000 0.000 0.253 163 G HA3 -0.328 3.632 3.960 0.000 0.000 0.253 163 G C -0.120 174.953 174.900 0.288 0.000 0.979 163 G CA 0.710 45.888 45.100 0.130 0.000 0.641 163 G HN 0.570 nan 8.290 nan 0.000 0.530 164 K N 0.821 121.352 120.400 0.219 0.000 2.378 164 K HA 0.452 4.772 4.320 0.000 0.000 0.252 164 K C -0.508 175.954 176.600 -0.230 0.000 0.931 164 K CA -0.646 55.677 56.287 0.061 0.000 0.794 164 K CB 1.731 34.230 32.500 -0.002 0.000 1.181 164 K HN 0.267 nan 8.250 nan 0.000 0.425 165 E N 2.501 122.273 120.200 -0.713 0.000 2.360 165 E HA 0.166 4.516 4.350 0.000 0.000 0.269 165 E C -0.453 175.769 176.600 -0.630 0.000 1.022 165 E CA -0.508 55.236 56.400 -1.093 0.000 0.887 165 E CB 0.839 29.720 29.700 -1.364 0.000 0.990 165 E HN 0.372 nan 8.360 nan 0.000 0.426 166 V N 1.969 121.548 119.914 -0.558 0.000 2.715 166 V HA 0.431 4.551 4.120 0.000 0.000 0.310 166 V C -0.404 175.377 176.094 -0.523 0.000 1.054 166 V CA -0.415 61.644 62.300 -0.401 0.000 0.928 166 V CB 1.657 33.369 31.823 -0.185 0.000 1.007 166 V HN 0.868 nan 8.190 nan 0.000 0.437 167 H N 0.737 119.759 119.070 -0.081 0.000 3.457 167 H HA 0.339 4.895 4.556 0.001 0.000 0.255 167 H C 1.271 176.563 175.328 -0.058 0.000 1.082 167 H CA 0.606 56.622 56.048 -0.053 0.000 1.189 167 H CB 0.822 30.554 29.762 -0.051 0.000 1.511 167 H HN 0.734 nan 8.280 nan 0.000 0.527 168 S N 0.422 116.135 115.700 0.020 0.000 2.531 168 S HA 0.349 4.819 4.470 0.000 0.000 0.279 168 S C 1.453 176.007 174.600 -0.075 0.000 1.305 168 S CA 0.653 58.835 58.200 -0.030 0.000 1.058 168 S CB 0.168 63.337 63.200 -0.052 0.000 0.899 168 S HN 0.791 nan 8.310 nan 0.000 0.493 169 G N 2.746 111.502 108.800 -0.075 0.000 2.162 169 G HA2 -0.205 3.756 3.960 0.000 0.000 0.260 169 G HA3 -0.205 3.756 3.960 0.000 0.000 0.260 169 G C -0.000 174.818 174.900 -0.136 0.000 0.976 169 G CA 0.219 45.254 45.100 -0.109 0.000 0.655 169 G HN 1.014 nan 8.290 nan 0.000 0.533 170 V N 0.181 120.042 119.914 -0.088 0.000 2.547 170 V HA 0.819 4.939 4.120 0.000 0.000 0.299 170 V C 0.284 176.384 176.094 0.010 0.000 1.040 170 V CA 0.080 62.342 62.300 -0.063 0.000 0.913 170 V CB 1.930 33.758 31.823 0.009 0.000 0.992 170 V HN 0.529 nan 8.190 nan 0.000 0.449 171 S N 2.379 118.102 115.700 0.038 0.000 2.677 171 S HA 0.576 5.047 4.470 0.000 0.000 0.283 171 S C -0.533 174.134 174.600 0.112 0.000 1.159 171 S CA -0.401 57.836 58.200 0.062 0.000 1.001 171 S CB 1.475 64.694 63.200 0.031 0.000 1.032 171 S HN 0.799 nan 8.310 nan 0.000 0.487 172 T N 3.890 118.515 114.554 0.119 0.000 2.824 172 T HA 0.339 4.690 4.350 0.000 0.000 0.280 172 T C -0.777 173.977 174.700 0.090 0.000 0.995 172 T CA -0.651 61.525 62.100 0.127 0.000 1.009 172 T CB 0.787 69.735 68.868 0.134 0.000 0.955 172 T HN 0.566 nan 8.240 nan 0.000 0.452 173 D N 4.151 124.606 120.400 0.091 0.000 2.583 173 D HA 0.025 4.665 4.640 0.000 0.000 0.232 173 D C -1.294 175.046 176.300 0.067 0.000 1.128 173 D CA -1.149 52.895 54.000 0.074 0.000 0.859 173 D CB 0.910 41.761 40.800 0.085 0.000 1.169 173 D HN 0.269 nan 8.370 nan 0.000 0.481 174 P HA -0.083 nan 4.420 nan 0.000 0.220 174 P C -0.084 177.238 177.300 0.038 0.000 1.148 174 P CA 1.086 64.207 63.100 0.034 0.000 0.803 174 P CB 0.471 32.182 31.700 0.018 0.000 0.782 175 Q N -1.294 118.537 119.800 0.053 0.000 2.421 175 Q HA 0.409 4.750 4.340 0.000 0.000 0.280 175 Q C -2.600 173.458 176.000 0.097 0.000 1.085 175 Q CA -2.066 53.776 55.803 0.064 0.000 0.807 175 Q CB 1.998 30.769 28.738 0.055 0.000 1.405 175 Q HN -0.080 nan 8.270 nan 0.000 0.419 176 P HA 0.256 nan 4.420 nan 0.000 0.277 176 P C -1.003 176.417 177.300 0.200 0.000 1.271 176 P CA -0.348 62.860 63.100 0.180 0.000 0.795 176 P CB 0.851 32.666 31.700 0.192 0.000 1.101 177 L N 0.400 121.731 121.223 0.180 0.000 2.317 177 L HA 0.398 4.739 4.340 0.000 0.000 0.281 177 L C 0.819 177.729 176.870 0.067 0.000 1.024 177 L CA -0.915 53.993 54.840 0.114 0.000 0.810 177 L CB 1.304 43.389 42.059 0.044 0.000 1.240 177 L HN 0.248 nan 8.230 nan 0.000 0.427 178 K N 2.090 122.478 120.400 -0.019 0.000 2.368 178 K HA 0.076 4.396 4.320 0.000 0.000 0.282 178 K C 0.487 176.975 176.600 -0.187 0.000 1.035 178 K CA -0.116 56.025 56.287 -0.244 0.000 0.973 178 K CB 1.267 33.652 32.500 -0.192 0.000 0.957 178 K HN 0.559 nan 8.250 nan 0.000 0.474 179 E N 1.729 121.781 120.200 -0.247 0.000 2.046 179 E HA -0.133 4.218 4.350 0.000 0.000 0.190 179 E C -0.059 176.456 176.600 -0.142 0.000 0.982 179 E CA 0.965 57.260 56.400 -0.175 0.000 0.800 179 E CB 0.302 29.886 29.700 -0.192 0.000 0.756 179 E HN 0.432 nan 8.360 nan 0.000 0.449 180 Q N 0.368 120.073 119.800 -0.159 0.000 2.571 180 Q HA 0.174 4.515 4.340 0.000 0.000 0.243 180 Q C -2.215 173.723 176.000 -0.104 0.000 1.055 180 Q CA -1.625 54.109 55.803 -0.115 0.000 0.815 180 Q CB 1.358 30.032 28.738 -0.106 0.000 1.151 180 Q HN 0.063 nan 8.270 nan 0.000 0.519 181 P HA -0.212 nan 4.420 nan 0.000 0.217 181 P C 1.138 178.416 177.300 -0.037 0.000 1.148 181 P CA 1.631 64.699 63.100 -0.053 0.000 0.834 181 P CB 0.305 31.984 31.700 -0.035 0.000 0.783 182 A N -1.637 121.161 122.820 -0.037 0.000 2.067 182 A HA -0.060 4.260 4.320 0.000 0.000 0.219 182 A C 1.085 178.653 177.584 -0.027 0.000 1.158 182 A CA 0.539 52.560 52.037 -0.026 0.000 0.661 182 A CB -1.084 17.901 19.000 -0.025 0.000 0.801 182 A HN 0.190 nan 8.150 nan 0.000 0.452 183 L N -0.189 121.008 121.223 -0.043 0.000 2.289 183 L HA 0.350 4.690 4.340 0.000 0.000 0.285 183 L C 0.997 177.844 176.870 -0.039 0.000 1.049 183 L CA -0.261 54.551 54.840 -0.047 0.000 0.804 183 L CB 0.782 42.798 42.059 -0.072 0.000 1.195 183 L HN 0.276 nan 8.230 nan 0.000 0.428 184 N N 1.726 120.415 118.700 -0.018 0.000 2.061 184 N HA -0.178 4.562 4.740 0.000 0.000 0.193 184 N C 0.013 175.535 175.510 0.020 0.000 1.030 184 N CA 1.828 54.886 53.050 0.013 0.000 0.856 184 N CB 0.121 38.622 38.487 0.025 0.000 1.023 184 N HN 0.677 nan 8.380 nan 0.000 0.424 185 D N -0.363 120.004 120.400 -0.055 0.000 3.058 185 D HA 0.102 4.742 4.640 0.000 0.000 0.272 185 D C -0.611 175.507 176.300 -0.304 0.000 1.350 185 D CA -0.028 53.864 54.000 -0.181 0.000 0.863 185 D CB -0.079 40.493 40.800 -0.380 0.000 1.064 185 D HN 0.073 nan 8.370 nan 0.000 0.488 186 S N 0.416 116.006 115.700 -0.184 0.000 2.558 186 S HA 0.086 4.557 4.470 0.000 0.000 0.288 186 S C 0.783 175.174 174.600 -0.348 0.000 1.318 186 S CA -0.298 57.741 58.200 -0.267 0.000 1.056 186 S CB 0.665 63.693 63.200 -0.286 0.000 0.853 186 S HN 0.184 nan 8.310 nan 0.000 0.505 187 R N 1.829 122.153 120.500 -0.294 0.000 2.707 187 R HA 0.311 4.651 4.340 0.000 0.000 0.270 187 R C -0.936 175.044 176.300 -0.533 0.000 1.083 187 R CA 0.118 56.070 56.100 -0.246 0.000 1.182 187 R CB 0.354 30.527 30.300 -0.211 0.000 1.084 187 R HN 0.613 nan 8.270 nan 0.000 0.528 188 Y N -1.162 118.880 120.300 -0.431 0.000 2.562 188 Y HA 0.378 4.928 4.550 0.000 0.000 0.343 188 Y C 0.059 175.483 175.900 -0.795 0.000 1.025 188 Y CA -0.630 57.107 58.100 -0.606 0.000 1.082 188 Y CB 2.480 40.506 38.460 -0.722 0.000 1.264 188 Y HN 0.448 nan 8.280 nan 0.000 0.478 189 S N 1.745 117.309 115.700 -0.226 0.000 2.542 189 S HA 0.752 5.223 4.470 0.000 0.000 0.293 189 S C -1.884 172.804 174.600 0.147 0.000 1.089 189 S CA -0.592 57.580 58.200 -0.047 0.000 0.961 189 S CB 1.776 64.970 63.200 -0.010 0.000 1.062 189 S HN 0.460 nan 8.310 nan 0.000 0.483 190 L N 2.634 124.022 121.223 0.276 0.000 2.464 190 L HA 0.659 4.999 4.340 0.000 0.000 0.266 190 L C -0.533 176.445 176.870 0.179 0.000 0.965 190 L CA -0.044 54.948 54.840 0.252 0.000 0.833 190 L CB 2.092 44.352 42.059 0.334 0.000 1.296 190 L HN 0.750 nan 8.230 nan 0.000 0.405 191 S N 2.357 118.140 115.700 0.138 0.000 2.578 191 S HA 0.921 5.391 4.470 0.000 0.000 0.301 191 S C -0.530 174.160 174.600 0.151 0.000 1.091 191 S CA -0.507 57.773 58.200 0.132 0.000 1.032 191 S CB 1.851 65.109 63.200 0.097 0.000 1.064 191 S HN 0.752 nan 8.310 nan 0.000 0.508 192 S N 0.505 116.330 115.700 0.208 0.000 2.569 192 S HA 0.730 5.200 4.470 0.000 0.000 0.280 192 S C -1.377 173.445 174.600 0.370 0.000 1.111 192 S CA -0.885 57.498 58.200 0.305 0.000 0.887 192 S CB 1.258 64.704 63.200 0.410 0.000 1.095 192 S HN 0.810 nan 8.310 nan 0.000 0.476 193 R N 1.220 121.871 120.500 0.252 0.000 2.670 193 R HA 0.705 5.046 4.340 0.000 0.000 0.289 193 R C -1.533 174.619 176.300 -0.247 0.000 0.965 193 R CA -0.652 55.477 56.100 0.049 0.000 0.899 193 R CB 1.806 32.097 30.300 -0.015 0.000 1.173 193 R HN 0.486 nan 8.270 nan 0.000 0.456 194 L N 1.846 122.705 121.223 -0.608 0.000 2.349 194 L HA 0.556 4.897 4.340 0.000 0.000 0.278 194 L C -1.067 175.528 176.870 -0.459 0.000 0.996 194 L CA -0.306 54.063 54.840 -0.785 0.000 0.825 194 L CB 1.507 42.670 42.059 -1.494 0.000 1.243 194 L HN 0.560 nan 8.230 nan 0.000 0.412 195 R N 4.639 124.963 120.500 -0.293 0.000 2.393 195 R HA 0.787 5.127 4.340 0.000 0.000 0.315 195 R C -1.118 175.104 176.300 -0.130 0.000 0.952 195 R CA -0.575 55.410 56.100 -0.192 0.000 0.842 195 R CB 1.428 31.647 30.300 -0.135 0.000 1.163 195 R HN 0.664 nan 8.270 nan 0.000 0.450 196 V N 0.685 120.556 119.914 -0.071 0.000 3.204 196 V HA 0.662 4.782 4.120 0.000 0.000 0.316 196 V C 0.108 176.243 176.094 0.068 0.000 1.160 196 V CA -0.908 61.409 62.300 0.028 0.000 1.044 196 V CB 1.627 33.596 31.823 0.243 0.000 1.136 196 V HN 0.860 nan 8.190 nan 0.000 0.455 197 S N 0.590 116.359 115.700 0.115 0.000 2.600 197 S HA 0.558 5.029 4.470 0.000 0.000 0.265 197 S C 1.249 175.977 174.600 0.214 0.000 1.325 197 S CA 0.094 58.372 58.200 0.130 0.000 1.002 197 S CB 1.082 64.352 63.200 0.116 0.000 0.921 197 S HN 1.874 nan 8.310 nan 0.000 0.554 198 A N 1.465 124.387 122.820 0.171 0.000 1.969 198 A HA 0.001 4.321 4.320 0.000 0.000 0.218 198 A C 2.362 180.083 177.584 0.227 0.000 1.169 198 A CA 1.767 53.929 52.037 0.209 0.000 0.635 198 A CB -1.828 17.261 19.000 0.147 0.000 0.810 198 A HN 1.125 nan 8.150 nan 0.000 0.445 199 T N -3.443 111.226 114.554 0.192 0.000 2.867 199 T HA -0.112 4.239 4.350 0.000 0.000 0.268 199 T C 1.686 176.513 174.700 0.211 0.000 1.057 199 T CA 1.291 63.490 62.100 0.165 0.000 1.136 199 T CB -0.479 68.467 68.868 0.129 0.000 0.874 199 T HN 0.245 nan 8.240 nan 0.000 0.466 200 F N 0.966 121.004 119.950 0.147 0.000 2.102 200 F HA 0.060 4.587 4.527 0.000 0.000 0.298 200 F C 2.325 178.310 175.800 0.309 0.000 1.105 200 F CA 1.018 59.137 58.000 0.198 0.000 1.239 200 F CB -0.468 38.655 39.000 0.206 0.000 0.991 200 F HN 0.282 nan 8.300 nan 0.000 0.474 201 W N 1.110 122.542 121.300 0.220 0.000 2.374 201 W HA -0.206 4.454 4.660 0.001 0.000 0.288 201 W C 1.539 178.104 176.519 0.077 0.000 1.218 201 W CA 1.453 58.872 57.345 0.123 0.000 1.245 201 W CB -0.346 29.133 29.460 0.031 0.000 1.126 201 W HN 0.180 nan 8.180 nan 0.000 0.545 202 Q N 0.115 119.852 119.800 -0.106 0.000 2.451 202 Q HA -0.071 4.269 4.340 0.000 0.000 0.206 202 Q C 0.604 176.490 176.000 -0.191 0.000 0.947 202 Q CA 0.190 55.872 55.803 -0.202 0.000 0.937 202 Q CB -0.254 28.466 28.738 -0.030 0.000 1.025 202 Q HN -0.018 nan 8.270 nan 0.000 0.511 203 N N 1.877 120.468 118.700 -0.181 0.000 2.402 203 N HA 0.024 4.765 4.740 0.000 0.000 0.252 203 N C -1.957 173.437 175.510 -0.193 0.000 1.118 203 N CA -1.632 51.313 53.050 -0.175 0.000 0.945 203 N CB 1.076 39.441 38.487 -0.202 0.000 1.147 203 N HN 0.009 nan 8.380 nan 0.000 0.495 204 P HA -0.014 nan 4.420 nan 0.000 0.239 204 P C 0.523 177.798 177.300 -0.041 0.000 1.184 204 P CA 0.484 63.521 63.100 -0.104 0.000 0.760 204 P CB 0.470 32.114 31.700 -0.093 0.000 0.884 205 R N -0.748 119.711 120.500 -0.069 0.000 2.300 205 R HA 0.159 4.499 4.340 0.000 0.000 0.199 205 R C 0.327 176.582 176.300 -0.075 0.000 0.920 205 R CA -0.014 56.062 56.100 -0.040 0.000 1.046 205 R CB -0.669 29.604 30.300 -0.044 0.000 0.984 205 R HN 0.242 nan 8.270 nan 0.000 0.493 206 N N 1.446 120.037 118.700 -0.182 0.000 2.444 206 N HA 0.016 4.756 4.740 0.000 0.000 0.271 206 N C -0.716 174.624 175.510 -0.283 0.000 1.069 206 N CA 0.078 52.907 53.050 -0.369 0.000 0.965 206 N CB 0.920 38.952 38.487 -0.759 0.000 1.092 206 N HN 0.219 nan 8.380 nan 0.000 0.476 207 H N 2.570 121.328 119.070 -0.520 0.000 2.539 207 H HA 0.353 4.909 4.556 0.001 0.000 0.332 207 H C -0.996 173.981 175.328 -0.585 0.000 1.031 207 H CA -0.700 55.019 56.048 -0.549 0.000 1.206 207 H CB 0.566 30.071 29.762 -0.428 0.000 1.446 207 H HN 0.314 nan 8.280 nan 0.000 0.496 208 F N 3.709 123.642 119.950 -0.028 0.000 2.480 208 F HA 0.488 5.016 4.527 0.000 0.000 0.329 208 F C 0.211 175.996 175.800 -0.024 0.000 1.091 208 F CA -0.907 57.127 58.000 0.058 0.000 0.972 208 F CB 1.781 40.939 39.000 0.263 0.000 1.150 208 F HN 0.380 nan 8.300 nan 0.000 0.467 209 R N 1.496 122.143 120.500 0.244 0.000 2.564 209 R HA 0.578 4.919 4.340 0.000 0.000 0.284 209 R C -1.948 174.406 176.300 0.090 0.000 1.031 209 R CA -0.534 55.620 56.100 0.091 0.000 0.904 209 R CB 1.746 31.990 30.300 -0.093 0.000 1.199 209 R HN 0.906 nan 8.270 nan 0.000 0.443 210 c N 4.293 122.769 118.600 -0.207 0.000 2.273 210 c HA 0.413 4.984 4.570 0.000 0.000 0.328 210 c C -0.370 173.550 174.090 -0.283 0.000 1.275 210 c CA -0.157 55.839 56.329 -0.555 0.000 1.704 210 c CB 0.659 42.675 42.510 -0.822 0.000 2.326 210 c HN 0.852 nan 8.230 nan 0.000 0.517 211 Q N 4.734 124.418 119.800 -0.192 0.000 2.333 211 Q HA 0.700 5.041 4.340 0.000 0.000 0.267 211 Q C -1.737 174.192 176.000 -0.119 0.000 1.012 211 Q CA -0.478 55.248 55.803 -0.130 0.000 0.824 211 Q CB 1.806 30.489 28.738 -0.091 0.000 1.290 211 Q HN 0.648 nan 8.270 nan 0.000 0.449 212 V N 3.754 123.588 119.914 -0.134 0.000 2.407 212 V HA 0.215 4.335 4.120 0.000 0.000 0.291 212 V C -0.566 175.444 176.094 -0.140 0.000 1.018 212 V CA -0.812 61.405 62.300 -0.138 0.000 0.842 212 V CB 1.391 33.108 31.823 -0.178 0.000 0.996 212 V HN 0.795 nan 8.190 nan 0.000 0.426 213 Q N 3.951 123.665 119.800 -0.143 0.000 2.295 213 Q HA 0.429 4.769 4.340 0.000 0.000 0.259 213 Q C -1.257 174.550 176.000 -0.322 0.000 0.976 213 Q CA 0.071 55.732 55.803 -0.238 0.000 0.923 213 Q CB 0.916 29.514 28.738 -0.233 0.000 1.185 213 Q HN 0.599 nan 8.270 nan 0.000 0.410 214 F N 4.676 124.310 119.950 -0.527 0.000 2.480 214 F HA 0.505 5.032 4.527 0.001 0.000 0.329 214 F C -1.655 173.754 175.800 -0.651 0.000 1.091 214 F CA -1.034 56.670 58.000 -0.493 0.000 0.972 214 F CB 0.938 39.747 39.000 -0.319 0.000 1.150 214 F HN 0.536 nan 8.300 nan 0.000 0.467 215 Y N 4.496 124.183 120.300 -1.023 0.000 2.334 215 Y HA 0.640 5.191 4.550 0.001 0.000 0.336 215 Y C 0.539 175.656 175.900 -1.304 0.000 0.960 215 Y CA -0.272 57.303 58.100 -0.875 0.000 1.164 215 Y CB 1.480 39.628 38.460 -0.520 0.000 1.155 215 Y HN 0.789 nan 8.280 nan 0.000 0.478 216 G N 1.972 110.274 108.800 -0.830 0.000 3.310 216 G HA2 0.458 4.419 3.960 0.000 0.000 0.174 216 G HA3 0.458 4.419 3.960 0.000 0.000 0.174 216 G C -0.763 173.982 174.900 -0.257 0.000 1.097 216 G CA -0.958 43.750 45.100 -0.653 0.000 0.795 216 G HN 0.416 nan 8.290 nan 0.000 0.670 217 L N 0.683 121.816 121.223 -0.150 0.000 2.472 217 L HA 0.440 4.780 4.340 0.000 0.000 0.260 217 L C 0.861 177.721 176.870 -0.017 0.000 1.209 217 L CA -0.103 54.711 54.840 -0.044 0.000 0.817 217 L CB 1.271 43.285 42.059 -0.075 0.000 1.106 217 L HN 0.436 nan 8.230 nan 0.000 0.479 218 S N -0.890 114.833 115.700 0.038 0.000 2.767 218 S HA 0.212 4.682 4.470 0.000 0.000 0.300 218 S C 0.690 175.310 174.600 0.034 0.000 1.123 218 S CA -0.650 57.572 58.200 0.038 0.000 0.992 218 S CB 1.249 64.487 63.200 0.064 0.000 1.138 218 S HN 0.574 nan 8.310 nan 0.000 0.550 219 E N 1.260 121.479 120.200 0.032 0.000 2.427 219 E HA -0.068 4.282 4.350 0.000 0.000 0.196 219 E C 1.315 177.943 176.600 0.047 0.000 1.028 219 E CA 0.344 56.765 56.400 0.034 0.000 0.864 219 E CB -0.264 29.451 29.700 0.026 0.000 0.813 219 E HN 0.558 nan 8.360 nan 0.000 0.514 220 N N 1.524 120.256 118.700 0.052 0.000 2.171 220 N HA -0.112 4.628 4.740 0.000 0.000 0.184 220 N C 0.202 175.756 175.510 0.073 0.000 1.021 220 N CA 0.779 53.862 53.050 0.055 0.000 0.854 220 N CB 0.102 38.620 38.487 0.051 0.000 0.994 220 N HN -0.088 nan 8.380 nan 0.000 0.426 221 D N 1.729 122.186 120.400 0.095 0.000 2.414 221 D HA -0.002 4.638 4.640 0.000 0.000 0.242 221 D C 0.053 176.446 176.300 0.154 0.000 1.129 221 D CA 0.264 54.343 54.000 0.131 0.000 0.885 221 D CB 0.581 41.483 40.800 0.171 0.000 1.198 221 D HN 0.389 nan 8.370 nan 0.000 0.437 222 E N 1.109 121.404 120.200 0.159 0.000 2.392 222 E HA 0.140 4.490 4.350 0.000 0.000 0.256 222 E C -0.149 176.640 176.600 0.314 0.000 1.145 222 E CA -0.120 56.379 56.400 0.165 0.000 0.929 222 E CB 1.545 31.300 29.700 0.092 0.000 0.998 222 E HN 0.503 nan 8.360 nan 0.000 0.442 223 W N 1.933 123.243 121.300 0.016 0.000 2.835 223 W HA 0.088 4.748 4.660 0.000 0.000 0.326 223 W C -0.511 176.011 176.519 0.006 0.000 1.024 223 W CA -0.486 56.865 57.345 0.010 0.000 1.267 223 W CB 1.498 30.963 29.460 0.008 0.000 1.267 223 W HN 0.560 nan 8.180 nan 0.000 0.412 224 T N -0.093 114.206 114.554 -0.423 0.000 3.174 224 T HA 0.202 4.552 4.350 0.000 0.000 0.269 224 T C 0.249 174.700 174.700 -0.414 0.000 1.017 224 T CA -0.054 61.867 62.100 -0.298 0.000 0.899 224 T CB 0.559 69.313 68.868 -0.190 0.000 1.077 224 T HN 0.240 nan 8.240 nan 0.000 0.552 225 Q N 1.289 120.625 119.800 -0.774 0.000 2.199 225 Q HA 0.354 4.695 4.340 0.000 0.000 0.232 225 Q C 0.073 176.008 176.000 -0.107 0.000 0.969 225 Q CA -0.260 55.243 55.803 -0.500 0.000 0.925 225 Q CB 1.319 29.648 28.738 -0.682 0.000 1.198 225 Q HN 0.229 nan 8.270 nan 0.000 0.494 226 D N -0.147 120.247 120.400 -0.010 0.000 2.249 226 D HA -0.044 4.596 4.640 0.000 0.000 0.205 226 D C 0.262 176.646 176.300 0.139 0.000 0.962 226 D CA 0.522 54.557 54.000 0.060 0.000 0.860 226 D CB 0.281 41.102 40.800 0.033 0.000 0.955 226 D HN 0.340 nan 8.370 nan 0.000 0.505 227 R N 0.694 121.323 120.500 0.214 0.000 2.490 227 R HA 0.602 4.942 4.340 0.000 0.000 0.278 227 R C -0.004 176.480 176.300 0.306 0.000 1.069 227 R CA -0.757 55.486 56.100 0.240 0.000 1.080 227 R CB 0.692 31.137 30.300 0.242 0.000 1.030 227 R HN -0.152 nan 8.270 nan 0.000 0.491 228 A N 2.747 125.650 122.820 0.138 0.000 2.587 228 A HA -0.015 4.305 4.320 0.000 0.000 0.233 228 A C 0.109 177.577 177.584 -0.193 0.000 1.049 228 A CA 0.059 52.112 52.037 0.025 0.000 0.754 228 A CB 0.018 19.012 19.000 -0.010 0.000 0.977 228 A HN 0.849 nan 8.150 nan 0.000 0.509 229 K N 3.776 123.925 120.400 -0.418 0.000 2.368 229 K HA 0.296 4.617 4.320 0.000 0.000 0.282 229 K C -2.511 173.692 176.600 -0.662 0.000 1.035 229 K CA -1.209 54.436 56.287 -1.071 0.000 0.973 229 K CB 0.669 32.629 32.500 -0.900 0.000 0.957 229 K HN 0.373 nan 8.250 nan 0.000 0.474 230 P HA -0.003 nan 4.420 nan 0.000 0.237 230 P C -0.081 177.134 177.300 -0.142 0.000 1.788 230 P CA -0.406 62.502 63.100 -0.320 0.000 1.061 230 P CB -0.045 31.477 31.700 -0.298 0.000 1.967 231 V N -0.114 119.725 119.914 -0.126 0.000 3.083 231 V HA 0.371 4.491 4.120 0.000 0.000 0.306 231 V C 0.610 176.689 176.094 -0.025 0.000 1.077 231 V CA -0.518 61.732 62.300 -0.083 0.000 1.073 231 V CB -0.190 31.580 31.823 -0.088 0.000 1.081 231 V HN 0.201 nan 8.190 nan 0.000 0.474 232 T N 4.555 119.042 114.554 -0.112 0.000 2.866 232 T HA 0.333 4.683 4.350 0.000 0.000 0.293 232 T C 0.001 174.636 174.700 -0.107 0.000 1.005 232 T CA 0.603 62.597 62.100 -0.176 0.000 1.162 232 T CB -0.569 68.210 68.868 -0.147 0.000 0.968 232 T HN 1.096 nan 8.240 nan 0.000 0.530 233 Q N 1.985 121.720 119.800 -0.108 0.000 2.776 233 Q HA 0.485 4.826 4.340 0.000 0.000 0.289 233 Q C -1.882 174.058 176.000 -0.101 0.000 0.912 233 Q CA -0.996 54.759 55.803 -0.079 0.000 0.789 233 Q CB 0.958 29.675 28.738 -0.034 0.000 1.498 233 Q HN 0.522 nan 8.270 nan 0.000 0.408 234 I N 1.627 122.135 120.570 -0.104 0.000 2.392 234 I HA 0.500 4.670 4.170 0.000 0.000 0.295 234 I C -0.691 175.364 176.117 -0.102 0.000 0.985 234 I CA -1.184 60.047 61.300 -0.116 0.000 1.221 234 I CB 1.902 39.825 38.000 -0.127 0.000 1.366 234 I HN 0.407 nan 8.210 nan 0.000 0.467 235 V N 4.944 124.793 119.914 -0.109 0.000 2.444 235 V HA 0.441 4.561 4.120 0.000 0.000 0.294 235 V C -0.198 175.828 176.094 -0.113 0.000 1.022 235 V CA -0.433 61.806 62.300 -0.102 0.000 0.850 235 V CB 1.571 33.334 31.823 -0.100 0.000 0.992 235 V HN 0.760 nan 8.190 nan 0.000 0.426 236 S N 2.418 118.057 115.700 -0.103 0.000 2.648 236 S HA 0.963 5.433 4.470 0.000 0.000 0.305 236 S C -0.197 174.354 174.600 -0.082 0.000 1.094 236 S CA -0.443 57.690 58.200 -0.112 0.000 0.983 236 S CB 2.099 65.224 63.200 -0.124 0.000 1.101 236 S HN 1.189 nan 8.310 nan 0.000 0.514 237 A N 1.434 124.201 122.820 -0.089 0.000 2.539 237 A HA 0.810 5.131 4.320 0.000 0.000 0.296 237 A C -1.030 176.540 177.584 -0.022 0.000 1.073 237 A CA -0.860 51.150 52.037 -0.044 0.000 0.700 237 A CB 1.351 20.314 19.000 -0.061 0.000 1.296 237 A HN 0.841 nan 8.150 nan 0.000 0.405 238 E N 0.161 120.384 120.200 0.038 0.000 2.433 238 E HA 0.847 5.197 4.350 0.000 0.000 0.273 238 E C -0.632 176.019 176.600 0.085 0.000 0.950 238 E CA -1.069 55.341 56.400 0.018 0.000 0.796 238 E CB 2.186 31.838 29.700 -0.081 0.000 1.330 238 E HN 1.367 nan 8.360 nan 0.000 0.455 239 A N 0.659 123.507 122.820 0.048 0.000 2.606 239 A HA 0.602 4.922 4.320 0.000 0.000 0.293 239 A C -1.891 175.850 177.584 0.261 0.000 1.082 239 A CA -0.823 51.414 52.037 0.333 0.000 0.685 239 A CB 1.359 20.651 19.000 0.485 0.000 1.284 239 A HN 0.579 nan 8.150 nan 0.000 0.408 240 W N 1.166 122.669 121.300 0.339 0.000 2.666 240 W HA 0.522 5.182 4.660 0.001 0.000 0.334 240 W C 0.716 177.206 176.519 -0.048 0.000 1.051 240 W CA -0.783 56.682 57.345 0.200 0.000 1.224 240 W CB 1.951 31.407 29.460 -0.006 0.000 1.405 240 W HN 1.189 nan 8.180 nan 0.000 0.513 241 G N 2.245 111.073 108.800 0.047 0.000 2.568 241 G HA2 0.153 4.114 3.960 0.000 0.000 0.231 241 G HA3 0.153 4.114 3.960 0.000 0.000 0.231 241 G C -0.446 174.135 174.900 -0.532 0.000 1.261 241 G CA -0.120 44.617 45.100 -0.606 0.000 0.855 241 G HN 0.481 nan 8.290 nan 0.000 0.576 242 R N 0.455 120.494 120.500 -0.768 0.000 2.533 242 R HA 0.517 4.858 4.340 0.000 0.000 0.288 242 R C 0.011 176.132 176.300 -0.299 0.000 1.039 242 R CA -0.583 55.279 56.100 -0.397 0.000 0.909 242 R CB 1.895 32.028 30.300 -0.278 0.000 1.195 242 R HN 0.752 nan 8.270 nan 0.000 0.438 243 A N 2.208 124.930 122.820 -0.163 0.000 2.272 243 A HA 0.440 4.760 4.320 0.000 0.000 0.275 243 A C -0.448 177.110 177.584 -0.044 0.000 1.096 243 A CA -0.364 51.615 52.037 -0.097 0.000 0.822 243 A CB 0.488 19.445 19.000 -0.072 0.000 1.088 243 A HN 0.775 nan 8.150 nan 0.000 0.495 244 D N 0.000 120.391 120.400 -0.016 0.000 6.856 244 D HA 0.000 4.640 4.640 0.000 0.000 0.175 244 D CA 0.000 54.005 54.000 0.008 0.000 0.868 244 D CB 0.000 40.820 40.800 0.033 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683