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 1g6n_1_A DATA FIRST_RESID 7 DATA SEQUENCE TDPTLEWFLS HCHIHKYPSK STLIHQGEKA ETLYYIVKGS VAVLIKDEEG DATA SEQUENCE KEMILSYLNQ GDFIGELGLF EEGQERSAWV RAKTACEVAE ISYKKFRQLI DATA SEQUENCE QVNPDILMRL SAQMARRLQV TSEKVGNLAF LDVTGRIAQT LLNLAKQPDA DATA SEQUENCE MTHPDGMQIK ITRQEIGQIV GCSRETVGRI LKMLEDQNLI SAHGKTIVVY 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.745 174.700 0.076 0.000 1.109 7 T CA 0.000 62.151 62.100 0.085 0.000 1.349 7 T CB 0.000 68.920 68.868 0.087 0.000 0.612 8 D N 0.841 121.292 120.400 0.085 0.000 2.592 8 D HA 0.644 5.284 4.640 0.000 0.000 0.263 8 D C -2.193 174.164 176.300 0.094 0.000 1.132 8 D CA -1.407 52.640 54.000 0.078 0.000 0.996 8 D CB 1.167 42.011 40.800 0.073 0.000 1.442 8 D HN 0.250 nan 8.370 nan 0.000 0.486 9 P HA -0.114 nan 4.420 nan 0.000 0.215 9 P C 1.038 178.439 177.300 0.168 0.000 1.153 9 P CA 1.628 64.790 63.100 0.103 0.000 0.853 9 P CB 0.011 31.746 31.700 0.057 0.000 0.788 10 T N -0.245 114.401 114.554 0.153 0.000 2.746 10 T HA -0.140 4.210 4.350 0.000 0.000 0.267 10 T C 1.692 176.600 174.700 0.346 0.000 1.039 10 T CA 0.957 63.201 62.100 0.241 0.000 1.142 10 T CB -0.914 68.046 68.868 0.153 0.000 0.866 10 T HN -0.004 nan 8.240 nan 0.000 0.444 11 L N 1.514 122.872 121.223 0.225 0.000 1.994 11 L HA -0.053 4.287 4.340 0.000 0.000 0.208 11 L C 2.394 179.385 176.870 0.201 0.000 1.071 11 L CA 1.795 56.748 54.840 0.188 0.000 0.745 11 L CB -0.574 41.547 42.059 0.103 0.000 0.892 11 L HN 0.047 nan 8.230 nan 0.000 0.431 12 E N -1.078 119.224 120.200 0.170 0.000 2.209 12 E HA -0.283 4.067 4.350 0.000 0.000 0.196 12 E C 1.831 178.544 176.600 0.189 0.000 0.993 12 E CA 1.375 57.854 56.400 0.132 0.000 0.819 12 E CB -0.605 29.161 29.700 0.111 0.000 0.745 12 E HN 0.747 nan 8.360 nan 0.000 0.477 13 W N 1.015 122.377 121.300 0.104 0.000 2.379 13 W HA -0.178 4.482 4.660 0.000 0.000 0.307 13 W C 2.154 178.837 176.519 0.273 0.000 1.200 13 W CA 1.366 58.805 57.345 0.158 0.000 1.297 13 W CB -0.851 28.698 29.460 0.148 0.000 1.140 13 W HN 0.064 nan 8.180 nan 0.000 0.507 14 F N 1.016 120.937 119.950 -0.049 0.000 2.069 14 F HA -0.240 4.287 4.527 0.000 0.000 0.298 14 F C 2.056 177.764 175.800 -0.152 0.000 1.113 14 F CA 2.468 60.300 58.000 -0.281 0.000 1.214 14 F CB -0.657 38.290 39.000 -0.089 0.000 0.978 14 F HN -0.157 nan 8.300 nan 0.000 0.474 15 L N 0.600 121.598 121.223 -0.375 0.000 2.187 15 L HA -0.226 4.114 4.340 0.000 0.000 0.213 15 L C 2.655 179.316 176.870 -0.349 0.000 1.100 15 L CA 1.391 55.952 54.840 -0.464 0.000 0.765 15 L CB -1.013 40.915 42.059 -0.217 0.000 0.904 15 L HN 0.389 nan 8.230 nan 0.000 0.437 16 S N -1.743 113.805 115.700 -0.252 0.000 2.474 16 S HA -0.161 4.309 4.470 0.000 0.000 0.235 16 S C 1.362 175.688 174.600 -0.456 0.000 0.997 16 S CA 0.712 58.733 58.200 -0.298 0.000 0.949 16 S CB -0.494 62.556 63.200 -0.250 0.000 0.766 16 S HN 0.529 nan 8.310 nan 0.000 0.517 17 H N -0.446 118.354 119.070 -0.450 0.000 2.551 17 H HA 0.459 5.015 4.556 0.000 0.000 0.271 17 H C 0.233 175.271 175.328 -0.482 0.000 0.984 17 H CA -0.369 55.421 56.048 -0.431 0.000 1.164 17 H CB -0.072 29.422 29.762 -0.446 0.000 1.437 17 H HN 0.382 nan 8.280 nan 0.000 0.550 18 C N 0.637 119.671 119.300 -0.443 0.000 2.401 18 C HA 0.369 4.829 4.460 0.000 0.000 0.356 18 C C 0.109 174.813 174.990 -0.476 0.000 1.192 18 C CA -0.886 57.852 59.018 -0.467 0.000 2.028 18 C CB 1.369 28.812 27.740 -0.494 0.000 2.344 18 C HN 0.519 nan 8.230 nan 0.000 0.525 19 H N 0.948 119.874 119.070 -0.240 0.000 2.467 19 H HA 0.495 5.051 4.556 0.000 0.000 0.326 19 H C -0.550 174.542 175.328 -0.394 0.000 1.094 19 H CA -0.007 55.864 56.048 -0.294 0.000 1.253 19 H CB 1.074 30.629 29.762 -0.346 0.000 1.439 19 H HN 0.464 nan 8.280 nan 0.000 0.479 20 I N 4.038 124.505 120.570 -0.172 0.000 2.321 20 I HA 0.188 4.358 4.170 0.000 0.000 0.291 20 I C 0.122 176.210 176.117 -0.049 0.000 0.998 20 I CA -0.238 61.000 61.300 -0.103 0.000 1.227 20 I CB 0.713 38.706 38.000 -0.011 0.000 1.368 20 I HN 0.490 nan 8.210 nan 0.000 0.466 21 H N 4.348 123.529 119.070 0.185 0.000 2.621 21 H HA 0.463 5.019 4.556 0.000 0.000 0.360 21 H C -0.819 174.610 175.328 0.169 0.000 1.163 21 H CA -1.104 55.028 56.048 0.139 0.000 1.194 21 H CB 2.186 32.041 29.762 0.156 0.000 1.649 21 H HN 0.312 nan 8.280 nan 0.000 0.532 22 K N 1.673 122.150 120.400 0.127 0.000 2.159 22 K HA 0.362 4.682 4.320 0.000 0.000 0.266 22 K C -1.693 174.851 176.600 -0.093 0.000 0.975 22 K CA -0.412 55.932 56.287 0.096 0.000 0.865 22 K CB 0.714 33.236 32.500 0.037 0.000 1.087 22 K HN 0.430 nan 8.250 nan 0.000 0.446 23 Y N 3.819 124.139 120.300 0.033 0.000 2.406 23 Y HA 0.377 4.927 4.550 0.000 0.000 0.340 23 Y C -2.043 173.857 175.900 0.001 0.000 0.975 23 Y CA -2.096 56.011 58.100 0.012 0.000 1.056 23 Y CB 1.959 40.420 38.460 0.000 0.000 1.210 23 Y HN 0.551 nan 8.280 nan 0.000 0.448 24 P HA 0.184 nan 4.420 nan 0.000 0.278 24 P C -0.562 176.776 177.300 0.065 0.000 1.266 24 P CA -0.484 62.654 63.100 0.064 0.000 0.807 24 P CB 1.182 32.900 31.700 0.030 0.000 1.094 25 S N 0.647 116.367 115.700 0.034 0.000 2.563 25 S HA -0.012 4.458 4.470 0.000 0.000 0.284 25 S C 0.882 175.494 174.600 0.020 0.000 1.331 25 S CA 0.086 58.297 58.200 0.019 0.000 1.047 25 S CB -0.371 62.831 63.200 0.003 0.000 0.859 25 S HN 0.501 nan 8.310 nan 0.000 0.514 26 K N -1.085 119.323 120.400 0.013 0.000 3.529 26 K HA -0.180 4.140 4.320 0.000 0.000 0.313 26 K C 0.209 176.822 176.600 0.022 0.000 1.316 26 K CA 1.089 57.382 56.287 0.010 0.000 0.988 26 K CB -1.850 30.653 32.500 0.005 0.000 1.252 26 K HN 0.883 nan 8.250 nan 0.000 0.438 27 S N 0.447 116.175 115.700 0.046 0.000 2.584 27 S HA 0.333 4.804 4.470 0.000 0.000 0.273 27 S C 0.200 174.830 174.600 0.049 0.000 1.311 27 S CA -0.529 57.716 58.200 0.075 0.000 1.034 27 S CB 1.747 65.026 63.200 0.132 0.000 0.939 27 S HN 0.114 nan 8.310 nan 0.000 0.513 28 T N 3.725 118.301 114.554 0.036 0.000 2.780 28 T HA 0.332 4.682 4.350 0.000 0.000 0.294 28 T C 0.820 175.464 174.700 -0.093 0.000 0.949 28 T CA -0.480 61.568 62.100 -0.088 0.000 1.074 28 T CB 0.681 69.401 68.868 -0.246 0.000 0.910 28 T HN 0.486 nan 8.240 nan 0.000 0.501 29 L N 3.479 124.572 121.223 -0.217 0.000 2.253 29 L HA 0.433 4.773 4.340 0.000 0.000 0.205 29 L C 0.536 177.243 176.870 -0.271 0.000 1.078 29 L CA 1.066 55.712 54.840 -0.323 0.000 0.805 29 L CB -0.083 41.575 42.059 -0.669 0.000 0.963 29 L HN 0.581 nan 8.230 nan 0.000 0.459 30 I N -1.187 119.211 120.570 -0.287 0.000 2.533 30 I HA 0.263 4.433 4.170 0.000 0.000 0.290 30 I C -0.804 175.151 176.117 -0.269 0.000 1.056 30 I CA -0.582 60.598 61.300 -0.200 0.000 1.057 30 I CB 1.904 39.802 38.000 -0.169 0.000 1.240 30 I HN 0.024 nan 8.210 nan 0.000 0.423 31 H N 5.268 124.286 119.070 -0.088 0.000 2.459 31 H HA 0.247 4.803 4.556 0.000 0.000 0.332 31 H C -0.557 174.428 175.328 -0.573 0.000 1.094 31 H CA -0.573 55.335 56.048 -0.232 0.000 1.224 31 H CB 2.065 31.838 29.762 0.017 0.000 1.449 31 H HN 0.563 nan 8.280 nan 0.000 0.484 32 Q N 0.998 120.031 119.800 -1.278 0.000 2.315 32 Q HA 0.132 4.472 4.340 0.000 0.000 0.289 32 Q C 0.746 176.436 176.000 -0.517 0.000 1.044 32 Q CA 1.136 56.319 55.803 -1.032 0.000 0.920 32 Q CB 0.333 28.010 28.738 -1.769 0.000 1.214 32 Q HN 1.043 nan 8.270 nan 0.000 0.392 33 G N 2.853 111.480 108.800 -0.289 0.000 2.258 33 G HA2 -0.260 3.700 3.960 0.000 0.000 0.233 33 G HA3 -0.260 3.700 3.960 0.000 0.000 0.233 33 G C -0.171 174.682 174.900 -0.078 0.000 1.006 33 G CA 0.198 45.212 45.100 -0.143 0.000 0.620 33 G HN 0.670 nan 8.290 nan 0.000 0.511 34 E N 0.947 121.105 120.200 -0.070 0.000 2.422 34 E HA 0.306 4.656 4.350 0.000 0.000 0.260 34 E C 0.466 177.056 176.600 -0.017 0.000 1.108 34 E CA -0.082 56.304 56.400 -0.022 0.000 0.943 34 E CB 0.575 30.283 29.700 0.013 0.000 0.961 34 E HN 0.300 nan 8.360 nan 0.000 0.443 35 K N 1.111 121.507 120.400 -0.007 0.000 2.339 35 K HA 0.176 4.496 4.320 0.000 0.000 0.286 35 K C -0.927 175.667 176.600 -0.010 0.000 1.050 35 K CA -0.290 55.996 56.287 -0.001 0.000 0.956 35 K CB 0.584 33.084 32.500 -0.001 0.000 0.990 35 K HN 0.513 nan 8.250 nan 0.000 0.475 36 A N 5.019 127.848 122.820 0.015 0.000 2.410 36 A HA 0.135 4.455 4.320 0.000 0.000 0.292 36 A C -0.078 177.419 177.584 -0.145 0.000 1.232 36 A CA -0.138 51.898 52.037 -0.002 0.000 0.893 36 A CB -0.029 19.070 19.000 0.166 0.000 1.131 36 A HN 0.964 nan 8.150 nan 0.000 0.530 37 E N 1.310 121.236 120.200 -0.457 0.000 2.639 37 E HA 0.098 4.448 4.350 0.000 0.000 0.225 37 E C -0.389 175.606 176.600 -1.009 0.000 0.921 37 E CA 0.123 56.160 56.400 -0.605 0.000 1.184 37 E CB 1.007 30.572 29.700 -0.226 0.000 1.160 37 E HN 0.561 nan 8.360 nan 0.000 0.547 38 T N 1.354 115.309 114.554 -0.999 0.000 2.893 38 T HA 0.512 4.862 4.350 0.000 0.000 0.291 38 T C -1.225 173.092 174.700 -0.639 0.000 1.028 38 T CA -0.626 61.029 62.100 -0.740 0.000 0.995 38 T CB 2.154 70.711 68.868 -0.518 0.000 1.051 38 T HN -0.057 nan 8.240 nan 0.000 0.470 39 L N 2.532 123.523 121.223 -0.387 0.000 2.334 39 L HA 0.726 5.066 4.340 0.000 0.000 0.273 39 L C -1.771 174.926 176.870 -0.289 0.000 1.013 39 L CA -0.543 54.226 54.840 -0.119 0.000 0.816 39 L CB 0.911 42.915 42.059 -0.092 0.000 1.278 39 L HN 0.639 nan 8.230 nan 0.000 0.431 40 Y N 3.296 123.702 120.300 0.177 0.000 2.562 40 Y HA 0.558 5.108 4.550 0.000 0.000 0.343 40 Y C -1.334 174.718 175.900 0.253 0.000 1.025 40 Y CA -0.413 57.789 58.100 0.170 0.000 1.082 40 Y CB 1.908 40.402 38.460 0.056 0.000 1.264 40 Y HN 0.536 nan 8.280 nan 0.000 0.478 41 Y N 2.086 122.499 120.300 0.188 0.000 2.361 41 Y HA 0.538 5.088 4.550 0.000 0.000 0.328 41 Y C -1.232 174.655 175.900 -0.021 0.000 1.044 41 Y CA -1.183 56.889 58.100 -0.046 0.000 1.085 41 Y CB 0.994 39.424 38.460 -0.050 0.000 1.194 41 Y HN 0.543 nan 8.280 nan 0.000 0.438 42 I N 7.636 127.901 120.570 -0.508 0.000 2.406 42 I HA 0.043 4.213 4.170 0.000 0.000 0.293 42 I C 0.591 176.522 176.117 -0.310 0.000 1.101 42 I CA 0.030 61.140 61.300 -0.317 0.000 1.334 42 I CB 0.758 38.590 38.000 -0.279 0.000 1.421 42 I HN 0.637 nan 8.210 nan 0.000 0.513 43 V N 5.493 125.390 119.914 -0.028 0.000 2.488 43 V HA -0.035 4.085 4.120 0.000 0.000 0.246 43 V C 0.810 176.916 176.094 0.020 0.000 1.046 43 V CA 1.315 63.662 62.300 0.078 0.000 1.053 43 V CB -0.392 31.508 31.823 0.128 0.000 0.679 43 V HN 0.725 nan 8.190 nan 0.000 0.458 44 K N -1.409 118.991 120.400 -0.002 0.000 2.557 44 K HA 0.523 4.843 4.320 0.000 0.000 0.261 44 K C -0.413 176.177 176.600 -0.018 0.000 0.932 44 K CA 0.282 56.566 56.287 -0.005 0.000 0.829 44 K CB 1.824 34.335 32.500 0.018 0.000 1.358 44 K HN 0.337 nan 8.250 nan 0.000 0.430 45 G N 0.926 109.708 108.800 -0.031 0.000 2.483 45 G HA2 0.014 3.974 3.960 0.000 0.000 0.521 45 G HA3 0.014 3.974 3.960 0.000 0.000 0.521 45 G C -1.458 173.405 174.900 -0.062 0.000 1.278 45 G CA -0.267 44.811 45.100 -0.038 0.000 0.965 45 G HN 0.695 nan 8.290 nan 0.000 0.504 46 S N -1.612 114.048 115.700 -0.067 0.000 2.564 46 S HA 0.905 5.375 4.470 0.000 0.000 0.274 46 S C -0.294 174.263 174.600 -0.071 0.000 1.124 46 S CA 0.588 58.740 58.200 -0.081 0.000 0.869 46 S CB 1.559 64.691 63.200 -0.114 0.000 1.105 46 S HN 2.259 nan 8.310 nan 0.000 0.472 47 V N 0.470 120.357 119.914 -0.045 0.000 3.160 47 V HA 1.068 5.188 4.120 0.000 0.000 0.310 47 V C -0.507 175.644 176.094 0.094 0.000 1.181 47 V CA -0.749 61.541 62.300 -0.016 0.000 1.047 47 V CB 1.205 32.990 31.823 -0.063 0.000 1.068 47 V HN 1.296 nan 8.190 nan 0.000 0.441 48 A N 1.270 124.162 122.820 0.120 0.000 2.365 48 A HA 0.881 5.201 4.320 0.000 0.000 0.318 48 A C -0.825 176.809 177.584 0.083 0.000 1.091 48 A CA -0.723 51.442 52.037 0.212 0.000 0.763 48 A CB 1.866 21.030 19.000 0.273 0.000 1.248 48 A HN 1.445 nan 8.150 nan 0.000 0.442 49 V N 3.840 123.780 119.914 0.045 0.000 2.370 49 V HA 0.446 4.566 4.120 0.000 0.000 0.283 49 V C -0.578 175.537 176.094 0.035 0.000 1.023 49 V CA -0.449 61.872 62.300 0.035 0.000 0.857 49 V CB 0.848 32.681 31.823 0.017 0.000 0.985 49 V HN 0.683 nan 8.190 nan 0.000 0.443 50 L N 6.358 127.643 121.223 0.103 0.000 2.341 50 L HA 0.724 5.064 4.340 0.000 0.000 0.267 50 L C -0.195 176.824 176.870 0.248 0.000 1.009 50 L CA -0.473 54.438 54.840 0.119 0.000 0.819 50 L CB 1.819 43.928 42.059 0.083 0.000 1.323 50 L HN 0.698 nan 8.230 nan 0.000 0.425 51 I N -0.147 120.534 120.570 0.185 0.000 3.174 51 I HA 0.801 4.971 4.170 0.000 0.000 0.313 51 I C -0.959 175.249 176.117 0.151 0.000 1.155 51 I CA -0.869 60.587 61.300 0.261 0.000 0.977 51 I CB 2.756 40.843 38.000 0.146 0.000 1.248 51 I HN 0.680 nan 8.210 nan 0.000 0.453 52 K N 0.197 120.701 120.400 0.173 0.000 2.555 52 K HA 0.512 4.832 4.320 0.000 0.000 0.279 52 K C -2.005 174.637 176.600 0.070 0.000 0.986 52 K CA -0.847 55.475 56.287 0.058 0.000 0.880 52 K CB 1.935 34.404 32.500 -0.052 0.000 1.474 52 K HN 0.704 nan 8.250 nan 0.000 0.433 53 D N -0.085 120.332 120.400 0.028 0.000 2.332 53 D HA -0.004 4.636 4.640 0.000 0.000 0.252 53 D C -0.265 176.050 176.300 0.025 0.000 1.050 53 D CA -0.564 53.453 54.000 0.028 0.000 0.970 53 D CB 0.841 41.648 40.800 0.011 0.000 1.141 53 D HN 0.510 nan 8.370 nan 0.000 0.485 54 E N 0.185 120.401 120.200 0.027 0.000 1.855 54 E HA -0.033 4.317 4.350 0.000 0.000 0.259 54 E C 0.056 176.662 176.600 0.010 0.000 1.229 54 E CA 0.308 56.722 56.400 0.024 0.000 1.042 54 E CB 0.020 29.733 29.700 0.023 0.000 1.079 54 E HN 0.822 nan 8.360 nan 0.000 0.434 55 E N 1.210 121.411 120.200 0.002 0.000 1.249 55 E HA 0.018 4.368 4.350 0.000 0.000 0.209 55 E C 0.754 177.341 176.600 -0.023 0.000 1.023 55 E CA 0.544 56.939 56.400 -0.009 0.000 0.992 55 E CB -0.651 29.043 29.700 -0.010 0.000 4.746 55 E HN 0.523 nan 8.360 nan 0.000 0.661 56 G N 1.989 110.770 108.800 -0.033 0.000 2.154 56 G HA2 -0.179 3.781 3.960 0.000 0.000 0.186 56 G HA3 -0.179 3.781 3.960 0.000 0.000 0.186 56 G C -0.187 174.665 174.900 -0.080 0.000 1.000 56 G CA 0.138 45.197 45.100 -0.068 0.000 0.664 56 G HN 0.025 nan 8.290 nan 0.000 0.513 57 K N 1.402 121.769 120.400 -0.054 0.000 2.349 57 K HA 0.286 4.606 4.320 0.000 0.000 0.288 57 K C 0.299 176.863 176.600 -0.060 0.000 1.058 57 K CA -0.062 56.194 56.287 -0.052 0.000 0.953 57 K CB 0.876 33.356 32.500 -0.032 0.000 0.997 57 K HN 0.468 nan 8.250 nan 0.000 0.477 58 E N 2.767 122.921 120.200 -0.076 0.000 2.331 58 E HA 0.184 4.534 4.350 0.000 0.000 0.272 58 E C -0.301 176.270 176.600 -0.048 0.000 1.036 58 E CA -0.322 56.031 56.400 -0.078 0.000 0.864 58 E CB 1.166 30.804 29.700 -0.102 0.000 1.035 58 E HN 0.385 nan 8.360 nan 0.000 0.408 59 M N 2.988 122.568 119.600 -0.034 0.000 2.204 59 M HA 0.363 4.843 4.480 0.000 0.000 0.293 59 M C -1.673 174.601 176.300 -0.044 0.000 0.994 59 M CA -0.322 54.957 55.300 -0.035 0.000 0.925 59 M CB 1.055 33.642 32.600 -0.022 0.000 1.577 59 M HN 0.411 nan 8.290 nan 0.000 0.439 60 I N 5.846 126.366 120.570 -0.083 0.000 2.406 60 I HA 0.037 4.207 4.170 0.000 0.000 0.293 60 I C 0.785 176.809 176.117 -0.155 0.000 1.101 60 I CA -0.021 61.194 61.300 -0.142 0.000 1.334 60 I CB 0.781 38.629 38.000 -0.253 0.000 1.421 60 I HN 0.912 nan 8.210 nan 0.000 0.513 61 L N 4.454 125.613 121.223 -0.106 0.000 2.131 61 L HA 0.007 4.347 4.340 0.000 0.000 0.206 61 L C 0.950 177.749 176.870 -0.119 0.000 1.087 61 L CA 1.073 55.863 54.840 -0.083 0.000 0.767 61 L CB 0.261 42.302 42.059 -0.030 0.000 0.917 61 L HN 0.697 nan 8.230 nan 0.000 0.441 62 S N -3.029 112.576 115.700 -0.158 0.000 2.611 62 S HA 0.380 4.850 4.470 0.000 0.000 0.270 62 S C -1.873 172.647 174.600 -0.134 0.000 1.131 62 S CA -0.666 57.443 58.200 -0.153 0.000 0.826 62 S CB 0.834 64.008 63.200 -0.043 0.000 1.095 62 S HN -0.034 nan 8.310 nan 0.000 0.461 63 Y N 1.424 121.720 120.300 -0.007 0.000 2.393 63 Y HA 0.714 5.264 4.550 0.000 0.000 0.341 63 Y C -0.088 175.800 175.900 -0.020 0.000 0.988 63 Y CA -0.934 57.157 58.100 -0.016 0.000 1.078 63 Y CB 1.475 39.925 38.460 -0.016 0.000 1.203 63 Y HN 0.569 nan 8.280 nan 0.000 0.453 64 L N 3.788 125.094 121.223 0.139 0.000 2.354 64 L HA 0.591 4.931 4.340 0.000 0.000 0.269 64 L C -0.436 176.431 176.870 -0.005 0.000 1.005 64 L CA -0.755 54.112 54.840 0.046 0.000 0.819 64 L CB 1.975 44.044 42.059 0.016 0.000 1.311 64 L HN 0.655 nan 8.230 nan 0.000 0.423 65 N N 0.226 118.904 118.700 -0.037 0.000 3.091 65 N HA 0.208 4.948 4.740 0.000 0.000 0.329 65 N C -1.132 174.306 175.510 -0.120 0.000 1.430 65 N CA -0.796 52.213 53.050 -0.068 0.000 0.755 65 N CB 1.081 39.540 38.487 -0.046 0.000 1.626 65 N HN 0.538 nan 8.380 nan 0.000 0.614 66 Q N -0.025 119.708 119.800 -0.112 0.000 2.283 66 Q HA 0.161 4.501 4.340 0.000 0.000 0.301 66 Q C 0.691 176.576 176.000 -0.192 0.000 1.063 66 Q CA 1.421 57.137 55.803 -0.145 0.000 0.952 66 Q CB -0.116 28.579 28.738 -0.072 0.000 1.166 66 Q HN 0.856 nan 8.270 nan 0.000 0.381 67 G N 3.441 112.008 108.800 -0.389 0.000 2.213 67 G HA2 -0.195 3.765 3.960 0.000 0.000 0.236 67 G HA3 -0.195 3.765 3.960 0.000 0.000 0.236 67 G C -0.390 174.199 174.900 -0.518 0.000 0.991 67 G CA 0.090 44.954 45.100 -0.394 0.000 0.629 67 G HN 0.695 nan 8.290 nan 0.000 0.517 68 D N 0.184 120.307 120.400 -0.461 0.000 2.210 68 D HA 0.595 5.235 4.640 0.000 0.000 0.249 68 D C 0.236 176.335 176.300 -0.336 0.000 1.062 68 D CA -0.147 53.701 54.000 -0.254 0.000 0.891 68 D CB 0.786 41.526 40.800 -0.100 0.000 1.186 68 D HN 0.054 nan 8.370 nan 0.000 0.432 69 F N 1.004 120.933 119.950 -0.035 0.000 2.370 69 F HA 0.441 4.968 4.527 0.000 0.000 0.324 69 F C 0.760 176.586 175.800 0.043 0.000 1.116 69 F CA -0.328 57.709 58.000 0.062 0.000 1.123 69 F CB 0.787 39.835 39.000 0.080 0.000 1.238 69 F HN 0.057 nan 8.300 nan 0.000 0.536 70 I N -0.122 120.631 120.570 0.304 0.000 2.894 70 I HA 0.538 4.708 4.170 0.000 0.000 0.302 70 I C 0.405 176.696 176.117 0.290 0.000 1.188 70 I CA -1.181 60.243 61.300 0.206 0.000 1.014 70 I CB 1.956 40.009 38.000 0.089 0.000 1.242 70 I HN 0.663 nan 8.210 nan 0.000 0.430 71 G N 2.675 111.606 108.800 0.218 0.000 2.176 71 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 71 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 71 G C 0.748 175.791 174.900 0.240 0.000 1.024 71 G CA 0.598 45.851 45.100 0.254 0.000 0.755 71 G HN 0.919 nan 8.290 nan 0.000 0.507 72 E N 0.099 120.386 120.200 0.146 0.000 2.318 72 E HA 0.048 4.399 4.350 0.000 0.000 0.193 72 E C 2.474 179.094 176.600 0.033 0.000 0.998 72 E CA 0.589 57.004 56.400 0.026 0.000 0.859 72 E CB -0.436 29.263 29.700 -0.003 0.000 0.812 72 E HN 0.561 nan 8.360 nan 0.000 0.492 73 L N 0.865 122.153 121.223 0.109 0.000 2.127 73 L HA -0.044 4.296 4.340 0.000 0.000 0.211 73 L C 2.416 179.351 176.870 0.108 0.000 1.089 73 L CA 1.444 56.362 54.840 0.130 0.000 0.757 73 L CB -0.577 41.539 42.059 0.094 0.000 0.899 73 L HN 0.254 nan 8.230 nan 0.000 0.434 74 G N -0.590 108.270 108.800 0.101 0.000 2.985 74 G HA2 -0.045 3.915 3.960 0.000 0.000 0.209 74 G HA3 -0.045 3.915 3.960 0.000 0.000 0.209 74 G C 1.434 176.219 174.900 -0.193 0.000 1.165 74 G CA -0.186 44.974 45.100 0.100 0.000 0.776 74 G HN 0.190 nan 8.290 nan 0.000 0.541 75 L N -0.537 120.270 121.223 -0.693 0.000 2.141 75 L HA 0.237 4.577 4.340 0.000 0.000 0.209 75 L C 1.805 178.141 176.870 -0.890 0.000 1.094 75 L CA 1.498 55.521 54.840 -1.362 0.000 0.763 75 L CB -0.394 40.768 42.059 -1.495 0.000 0.908 75 L HN 0.191 nan 8.230 nan 0.000 0.437 76 F N -0.391 119.424 119.950 -0.226 0.000 2.797 76 F HA 0.272 4.800 4.527 0.000 0.000 0.302 76 F C 0.882 176.635 175.800 -0.078 0.000 1.130 76 F CA 0.029 57.954 58.000 -0.125 0.000 1.387 76 F CB -0.041 38.903 39.000 -0.093 0.000 1.107 76 F HN 0.093 nan 8.300 nan 0.000 0.577 77 E N 0.644 120.864 120.200 0.034 0.000 2.343 77 E HA 0.137 4.487 4.350 0.000 0.000 0.286 77 E C -1.022 175.597 176.600 0.031 0.000 0.915 77 E CA -0.379 56.047 56.400 0.042 0.000 0.784 77 E CB 1.522 31.259 29.700 0.061 0.000 1.251 77 E HN 0.191 nan 8.360 nan 0.000 0.407 78 E N 0.404 120.625 120.200 0.035 0.000 2.404 78 E HA 0.348 4.698 4.350 0.000 0.000 0.261 78 E C 0.456 177.087 176.600 0.051 0.000 1.074 78 E CA 0.761 57.193 56.400 0.053 0.000 0.917 78 E CB 0.606 30.334 29.700 0.046 0.000 0.965 78 E HN 0.774 nan 8.360 nan 0.000 0.433 79 G N 1.949 110.784 108.800 0.059 0.000 2.256 79 G HA2 -0.293 3.667 3.960 0.000 0.000 0.272 79 G HA3 -0.293 3.667 3.960 0.000 0.000 0.272 79 G C -0.231 174.694 174.900 0.043 0.000 1.076 79 G CA -0.029 45.097 45.100 0.044 0.000 0.882 79 G HN 0.392 nan 8.290 nan 0.000 0.497 80 Q N -0.571 119.264 119.800 0.060 0.000 2.345 80 Q HA 0.515 4.855 4.340 0.000 0.000 0.268 80 Q C -0.040 175.986 176.000 0.044 0.000 1.054 80 Q CA -0.733 55.101 55.803 0.051 0.000 0.835 80 Q CB 1.811 30.588 28.738 0.065 0.000 1.339 80 Q HN 0.581 nan 8.270 nan 0.000 0.447 81 E N 1.562 121.772 120.200 0.017 0.000 2.248 81 E HA 0.285 4.635 4.350 0.000 0.000 0.272 81 E C -0.628 175.962 176.600 -0.018 0.000 1.008 81 E CA -0.823 55.572 56.400 -0.009 0.000 0.856 81 E CB 1.155 30.834 29.700 -0.035 0.000 1.120 81 E HN 0.205 nan 8.360 nan 0.000 0.397 82 R N 1.083 121.557 120.500 -0.043 0.000 2.538 82 R HA -0.022 4.318 4.340 0.000 0.000 0.282 82 R C 0.970 177.203 176.300 -0.111 0.000 1.009 82 R CA 0.180 56.245 56.100 -0.059 0.000 1.063 82 R CB 0.165 30.407 30.300 -0.096 0.000 0.945 82 R HN 0.657 nan 8.270 nan 0.000 0.414 83 S N 0.455 116.112 115.700 -0.072 0.000 2.561 83 S HA 0.157 4.627 4.470 0.000 0.000 0.225 83 S C 0.707 175.238 174.600 -0.115 0.000 0.977 83 S CA 0.275 58.429 58.200 -0.076 0.000 0.926 83 S CB 0.274 63.460 63.200 -0.023 0.000 0.769 83 S HN 0.772 nan 8.310 nan 0.000 0.533 84 A N -0.351 122.370 122.820 -0.167 0.000 2.536 84 A HA 0.550 4.870 4.320 0.000 0.000 0.293 84 A C -1.690 175.763 177.584 -0.218 0.000 1.119 84 A CA -0.965 50.984 52.037 -0.146 0.000 0.654 84 A CB 0.060 19.067 19.000 0.011 0.000 1.291 84 A HN 0.382 nan 8.150 nan 0.000 0.439 85 W N 0.734 122.016 121.300 -0.030 0.000 2.365 85 W HA 0.557 5.217 4.660 -0.000 0.000 0.316 85 W C -0.967 175.496 176.519 -0.094 0.000 1.164 85 W CA -0.257 57.045 57.345 -0.072 0.000 1.204 85 W CB 1.818 31.240 29.460 -0.063 0.000 1.213 85 W HN 0.457 nan 8.180 nan 0.000 0.539 86 V N 4.361 124.303 119.914 0.045 0.000 2.483 86 V HA 0.431 4.551 4.120 0.000 0.000 0.297 86 V C -0.098 175.955 176.094 -0.069 0.000 1.027 86 V CA -0.921 61.361 62.300 -0.029 0.000 0.855 86 V CB 1.757 33.512 31.823 -0.113 0.000 0.995 86 V HN 0.484 nan 8.190 nan 0.000 0.424 87 R N 3.308 123.788 120.500 -0.032 0.000 2.670 87 R HA 0.791 5.132 4.340 0.000 0.000 0.289 87 R C -0.175 176.100 176.300 -0.042 0.000 0.965 87 R CA -0.528 55.547 56.100 -0.042 0.000 0.899 87 R CB 1.868 32.162 30.300 -0.010 0.000 1.173 87 R HN 0.811 nan 8.270 nan 0.000 0.456 88 A N 3.678 126.467 122.820 -0.052 0.000 2.492 88 A HA 0.135 4.455 4.320 0.000 0.000 0.254 88 A C 0.564 178.136 177.584 -0.021 0.000 1.091 88 A CA -0.014 51.998 52.037 -0.042 0.000 0.768 88 A CB 0.486 19.477 19.000 -0.015 0.000 1.028 88 A HN 0.895 nan 8.150 nan 0.000 0.498 89 K N 0.706 121.086 120.400 -0.033 0.000 2.098 89 K HA -0.014 4.306 4.320 0.000 0.000 0.203 89 K C 1.046 177.618 176.600 -0.048 0.000 1.051 89 K CA 1.787 58.045 56.287 -0.048 0.000 0.957 89 K CB 0.014 32.448 32.500 -0.111 0.000 0.738 89 K HN 0.938 nan 8.250 nan 0.000 0.447 90 T N -2.596 111.931 114.554 -0.045 0.000 2.762 90 T HA 0.613 4.963 4.350 0.000 0.000 0.272 90 T C -0.421 174.275 174.700 -0.007 0.000 0.982 90 T CA -0.991 61.090 62.100 -0.031 0.000 1.013 90 T CB 1.478 70.321 68.868 -0.042 0.000 1.309 90 T HN 0.055 nan 8.240 nan 0.000 0.572 91 A N -0.196 122.626 122.820 0.004 0.000 2.488 91 A HA 0.546 4.866 4.320 0.000 0.000 0.249 91 A C 0.252 177.855 177.584 0.033 0.000 1.083 91 A CA -0.586 51.469 52.037 0.029 0.000 0.768 91 A CB -1.013 18.002 19.000 0.024 0.000 1.017 91 A HN 0.938 nan 8.150 nan 0.000 0.496 92 C N 1.107 120.450 119.300 0.071 0.000 2.667 92 C HA 0.699 5.159 4.460 0.000 0.000 0.323 92 C C 0.216 175.285 174.990 0.131 0.000 1.214 92 C CA -0.542 58.515 59.018 0.065 0.000 1.721 92 C CB 1.459 29.205 27.740 0.010 0.000 2.275 92 C HN 0.917 nan 8.230 nan 0.000 0.491 93 E N 1.201 121.461 120.200 0.099 0.000 2.267 93 E HA 0.569 4.919 4.350 0.000 0.000 0.248 93 E C -1.631 175.042 176.600 0.121 0.000 0.899 93 E CA -0.068 56.410 56.400 0.130 0.000 0.764 93 E CB 1.112 30.862 29.700 0.084 0.000 1.227 93 E HN 0.531 nan 8.360 nan 0.000 0.421 94 V N 2.780 122.809 119.914 0.192 0.000 2.448 94 V HA 0.611 4.731 4.120 0.000 0.000 0.295 94 V C 0.139 176.358 176.094 0.209 0.000 1.025 94 V CA -0.843 61.554 62.300 0.161 0.000 0.859 94 V CB 1.440 33.294 31.823 0.051 0.000 0.988 94 V HN 0.749 nan 8.190 nan 0.000 0.431 95 A N 4.585 127.513 122.820 0.180 0.000 2.327 95 A HA 0.792 5.112 4.320 0.000 0.000 0.283 95 A C 0.017 177.669 177.584 0.112 0.000 1.127 95 A CA -0.417 51.670 52.037 0.084 0.000 0.810 95 A CB 0.510 19.522 19.000 0.019 0.000 1.066 95 A HN 1.001 nan 8.150 nan 0.000 0.492 96 E N 1.073 121.256 120.200 -0.028 0.000 2.367 96 E HA 0.780 5.130 4.350 0.000 0.000 0.273 96 E C -1.353 175.159 176.600 -0.147 0.000 0.903 96 E CA -0.721 55.595 56.400 -0.139 0.000 0.764 96 E CB 1.932 31.532 29.700 -0.168 0.000 1.252 96 E HN 0.641 nan 8.360 nan 0.000 0.446 97 I N 1.118 121.594 120.570 -0.158 0.000 2.841 97 I HA 0.285 4.455 4.170 0.000 0.000 0.298 97 I C -0.936 175.146 176.117 -0.059 0.000 1.304 97 I CA -0.641 60.617 61.300 -0.071 0.000 1.019 97 I CB 2.341 40.337 38.000 -0.007 0.000 1.282 97 I HN 0.861 nan 8.210 nan 0.000 0.432 98 S N 5.256 120.949 115.700 -0.012 0.000 2.579 98 S HA 0.201 4.671 4.470 0.000 0.000 0.275 98 S C 0.927 175.604 174.600 0.128 0.000 1.345 98 S CA -0.076 58.112 58.200 -0.020 0.000 1.031 98 S CB 0.594 63.799 63.200 0.009 0.000 0.892 98 S HN 0.713 nan 8.310 nan 0.000 0.529 99 Y N 1.387 121.682 120.300 -0.008 0.000 2.165 99 Y HA -0.201 4.350 4.550 0.000 0.000 0.286 99 Y C 2.728 178.665 175.900 0.062 0.000 1.155 99 Y CA 1.405 59.514 58.100 0.015 0.000 1.164 99 Y CB -0.203 38.233 38.460 -0.041 0.000 0.978 99 Y HN 0.757 nan 8.280 nan 0.000 0.513 100 K N 1.221 121.743 120.400 0.203 0.000 2.020 100 K HA -0.283 4.037 4.320 0.000 0.000 0.212 100 K C 2.151 178.804 176.600 0.089 0.000 1.050 100 K CA 1.979 58.333 56.287 0.112 0.000 0.929 100 K CB -0.201 32.344 32.500 0.075 0.000 0.714 100 K HN 0.156 nan 8.250 nan 0.000 0.443 101 K N -0.458 119.998 120.400 0.095 0.000 2.097 101 K HA -0.143 4.177 4.320 0.000 0.000 0.205 101 K C 2.064 178.703 176.600 0.064 0.000 1.050 101 K CA 1.113 57.435 56.287 0.058 0.000 0.938 101 K CB -0.204 32.322 32.500 0.044 0.000 0.718 101 K HN 0.128 nan 8.250 nan 0.000 0.442 102 F N 1.877 121.829 119.950 0.004 0.000 2.134 102 F HA -0.129 4.398 4.527 0.000 0.000 0.299 102 F C 2.033 177.808 175.800 -0.042 0.000 1.097 102 F CA 1.473 59.474 58.000 0.001 0.000 1.264 102 F CB -0.009 39.020 39.000 0.049 0.000 1.001 102 F HN -0.067 nan 8.300 nan 0.000 0.479 103 R N -0.178 120.309 120.500 -0.021 0.000 2.152 103 R HA -0.171 4.169 4.340 0.000 0.000 0.232 103 R C 2.195 178.410 176.300 -0.140 0.000 1.117 103 R CA 1.630 57.659 56.100 -0.117 0.000 0.981 103 R CB -0.368 29.915 30.300 -0.030 0.000 0.870 103 R HN 0.482 nan 8.270 nan 0.000 0.451 104 Q N 0.287 120.028 119.800 -0.098 0.000 2.079 104 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 104 Q C 2.176 178.115 176.000 -0.101 0.000 0.974 104 Q CA 1.072 56.832 55.803 -0.072 0.000 0.840 104 Q CB -0.016 28.701 28.738 -0.035 0.000 0.898 104 Q HN 0.338 nan 8.270 nan 0.000 0.430 105 L N 0.435 121.539 121.223 -0.199 0.000 2.131 105 L HA -0.194 4.146 4.340 0.000 0.000 0.210 105 L C 2.263 179.070 176.870 -0.104 0.000 1.092 105 L CA 0.884 55.613 54.840 -0.186 0.000 0.759 105 L CB -0.431 41.348 42.059 -0.467 0.000 0.903 105 L HN 0.286 nan 8.230 nan 0.000 0.435 106 I N -0.648 119.737 120.570 -0.309 0.000 2.226 106 I HA -0.284 3.886 4.170 0.000 0.000 0.245 106 I C 2.635 178.694 176.117 -0.098 0.000 1.100 106 I CA 0.971 62.122 61.300 -0.247 0.000 1.374 106 I CB -0.313 37.506 38.000 -0.300 0.000 1.057 106 I HN 0.348 nan 8.210 nan 0.000 0.413 107 Q N 0.292 120.047 119.800 -0.074 0.000 2.170 107 Q HA -0.116 4.224 4.340 0.000 0.000 0.203 107 Q C 2.442 178.434 176.000 -0.012 0.000 0.976 107 Q CA 1.303 57.085 55.803 -0.035 0.000 0.858 107 Q CB -0.637 28.085 28.738 -0.025 0.000 0.907 107 Q HN 0.427 nan 8.270 nan 0.000 0.433 108 V N 0.944 120.875 119.914 0.029 0.000 2.283 108 V HA -0.075 4.045 4.120 0.000 0.000 0.243 108 V C 0.938 177.001 176.094 -0.051 0.000 1.039 108 V CA 1.299 63.617 62.300 0.030 0.000 1.016 108 V CB -0.230 31.692 31.823 0.165 0.000 0.650 108 V HN 0.296 nan 8.190 nan 0.000 0.449 109 N N -0.477 118.217 118.700 -0.010 0.000 2.607 109 N HA 0.291 5.031 4.740 0.000 0.000 0.271 109 N C -2.436 173.065 175.510 -0.014 0.000 1.142 109 N CA -1.746 51.256 53.050 -0.080 0.000 0.810 109 N CB 1.964 40.290 38.487 -0.270 0.000 1.306 109 N HN -0.064 nan 8.380 nan 0.000 0.536 110 P HA -0.087 nan 4.420 nan 0.000 0.223 110 P C 0.732 178.019 177.300 -0.021 0.000 1.144 110 P CA 0.809 63.886 63.100 -0.038 0.000 0.783 110 P CB 0.405 32.085 31.700 -0.033 0.000 0.771 111 D N -0.680 119.715 120.400 -0.009 0.000 2.182 111 D HA -0.189 4.451 4.640 0.000 0.000 0.201 111 D C 1.638 177.957 176.300 0.032 0.000 0.986 111 D CA 0.764 54.770 54.000 0.011 0.000 0.847 111 D CB -0.640 40.167 40.800 0.011 0.000 0.942 111 D HN -0.008 nan 8.370 nan 0.000 0.467 112 I N -0.079 120.514 120.570 0.039 0.000 2.361 112 I HA -0.143 4.027 4.170 0.000 0.000 0.251 112 I C 1.991 178.098 176.117 -0.016 0.000 1.133 112 I CA 0.801 62.115 61.300 0.024 0.000 1.413 112 I CB -0.316 37.683 38.000 -0.002 0.000 1.073 112 I HN 0.123 nan 8.210 nan 0.000 0.424 113 L N -0.534 120.668 121.223 -0.034 0.000 2.156 113 L HA -0.080 4.260 4.340 0.000 0.000 0.208 113 L C 2.254 179.131 176.870 0.012 0.000 1.095 113 L CA 1.610 56.454 54.840 0.006 0.000 0.770 113 L CB -0.517 41.545 42.059 0.007 0.000 0.914 113 L HN 0.147 nan 8.230 nan 0.000 0.439 114 M N -0.596 119.011 119.600 0.011 0.000 2.117 114 M HA -0.146 4.334 4.480 0.000 0.000 0.262 114 M C 2.332 178.650 176.300 0.030 0.000 1.065 114 M CA 1.480 56.791 55.300 0.017 0.000 1.114 114 M CB -0.947 31.664 32.600 0.018 0.000 1.361 114 M HN 0.290 nan 8.290 nan 0.000 0.408 115 R N 0.047 120.578 120.500 0.050 0.000 2.091 115 R HA -0.147 4.193 4.340 0.000 0.000 0.238 115 R C 2.178 178.529 176.300 0.084 0.000 1.136 115 R CA 1.179 57.344 56.100 0.108 0.000 0.959 115 R CB -1.487 28.931 30.300 0.196 0.000 0.856 115 R HN 0.320 nan 8.270 nan 0.000 0.437 116 L N 1.255 122.432 121.223 -0.077 0.000 2.017 116 L HA -0.095 4.245 4.340 0.000 0.000 0.208 116 L C 2.071 178.909 176.870 -0.054 0.000 1.073 116 L CA 1.834 56.523 54.840 -0.252 0.000 0.745 116 L CB -0.623 41.159 42.059 -0.462 0.000 0.894 116 L HN 0.008 nan 8.230 nan 0.000 0.432 117 S N -0.022 115.672 115.700 -0.011 0.000 2.399 117 S HA -0.115 4.355 4.470 0.000 0.000 0.231 117 S C 2.103 176.706 174.600 0.005 0.000 1.022 117 S CA 0.984 59.181 58.200 -0.004 0.000 0.983 117 S CB -0.648 62.544 63.200 -0.013 0.000 0.803 117 S HN 0.676 nan 8.310 nan 0.000 0.480 118 A N 1.549 124.385 122.820 0.026 0.000 1.933 118 A HA -0.180 4.140 4.320 0.000 0.000 0.218 118 A C 2.137 179.751 177.584 0.051 0.000 1.175 118 A CA 1.350 53.410 52.037 0.039 0.000 0.628 118 A CB -0.551 18.482 19.000 0.056 0.000 0.814 118 A HN 0.544 nan 8.150 nan 0.000 0.444 119 Q N -1.070 118.775 119.800 0.076 0.000 2.119 119 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 119 Q C 2.206 178.243 176.000 0.061 0.000 0.972 119 Q CA 1.446 57.304 55.803 0.092 0.000 0.847 119 Q CB -0.253 28.583 28.738 0.163 0.000 0.903 119 Q HN 0.703 nan 8.270 nan 0.000 0.433 120 M N 0.071 119.696 119.600 0.041 0.000 2.159 120 M HA -0.154 4.326 4.480 0.000 0.000 0.263 120 M C 2.365 178.668 176.300 0.004 0.000 1.063 120 M CA 1.390 56.703 55.300 0.020 0.000 1.110 120 M CB -0.337 32.261 32.600 -0.003 0.000 1.374 120 M HN 0.236 nan 8.290 nan 0.000 0.411 121 A N 0.282 123.102 122.820 0.000 0.000 1.902 121 A HA -0.203 4.117 4.320 0.000 0.000 0.217 121 A C 2.104 179.692 177.584 0.007 0.000 1.181 121 A CA 1.892 53.927 52.037 -0.004 0.000 0.623 121 A CB -0.588 18.409 19.000 -0.005 0.000 0.818 121 A HN 0.344 nan 8.150 nan 0.000 0.443 122 R N 0.129 120.641 120.500 0.020 0.000 2.083 122 R HA -0.075 4.265 4.340 0.000 0.000 0.237 122 R C 2.220 178.533 176.300 0.021 0.000 1.137 122 R CA 1.958 58.072 56.100 0.024 0.000 0.951 122 R CB -0.548 29.773 30.300 0.036 0.000 0.851 122 R HN 0.573 nan 8.270 nan 0.000 0.434 123 R N -0.262 120.252 120.500 0.024 0.000 2.096 123 R HA -0.080 4.260 4.340 0.000 0.000 0.235 123 R C 2.324 178.629 176.300 0.009 0.000 1.127 123 R CA 1.478 57.590 56.100 0.020 0.000 0.968 123 R CB -0.497 29.819 30.300 0.027 0.000 0.861 123 R HN 0.252 nan 8.270 nan 0.000 0.440 124 L N 0.860 122.085 121.223 0.004 0.000 2.056 124 L HA -0.236 4.104 4.340 0.000 0.000 0.207 124 L C 2.289 179.158 176.870 -0.001 0.000 1.078 124 L CA 1.600 56.438 54.840 -0.004 0.000 0.749 124 L CB -0.237 41.815 42.059 -0.012 0.000 0.901 124 L HN 0.329 nan 8.230 nan 0.000 0.433 125 Q N -1.024 118.779 119.800 0.004 0.000 2.030 125 Q HA -0.221 4.120 4.340 0.000 0.000 0.204 125 Q C 2.155 178.160 176.000 0.008 0.000 0.986 125 Q CA 1.883 57.690 55.803 0.007 0.000 0.843 125 Q CB -0.259 28.486 28.738 0.011 0.000 0.904 125 Q HN 0.354 nan 8.270 nan 0.000 0.420 126 V N 0.576 120.495 119.914 0.009 0.000 2.343 126 V HA -0.260 3.861 4.120 0.000 0.000 0.247 126 V C 2.150 178.244 176.094 -0.001 0.000 1.051 126 V CA 2.164 64.469 62.300 0.008 0.000 1.036 126 V CB -0.795 31.034 31.823 0.011 0.000 0.654 126 V HN 0.449 nan 8.190 nan 0.000 0.451 127 T N -0.579 113.973 114.554 -0.004 0.000 2.904 127 T HA -0.124 4.226 4.350 0.000 0.000 0.267 127 T C 2.127 176.818 174.700 -0.016 0.000 1.059 127 T CA 1.602 63.694 62.100 -0.013 0.000 1.137 127 T CB -0.164 68.697 68.868 -0.012 0.000 0.879 127 T HN 0.491 nan 8.240 nan 0.000 0.467 128 S N 0.976 116.671 115.700 -0.009 0.000 2.383 128 S HA -0.081 4.389 4.470 0.000 0.000 0.227 128 S C 2.027 176.624 174.600 -0.006 0.000 1.026 128 S CA 0.850 59.044 58.200 -0.010 0.000 0.981 128 S CB -0.192 63.007 63.200 -0.001 0.000 0.818 128 S HN 0.591 nan 8.310 nan 0.000 0.472 129 E N 1.303 121.506 120.200 0.004 0.000 2.110 129 E HA -0.186 4.164 4.350 0.000 0.000 0.193 129 E C 2.031 178.633 176.600 0.002 0.000 0.988 129 E CA 1.016 57.425 56.400 0.015 0.000 0.804 129 E CB -0.038 29.673 29.700 0.019 0.000 0.745 129 E HN 0.385 nan 8.360 nan 0.000 0.458 130 K N 0.023 120.415 120.400 -0.013 0.000 2.097 130 K HA -0.112 4.208 4.320 0.000 0.000 0.206 130 K C 1.973 178.544 176.600 -0.048 0.000 1.049 130 K CA 1.145 57.416 56.287 -0.027 0.000 0.933 130 K CB 0.079 32.560 32.500 -0.032 0.000 0.717 130 K HN 0.014 nan 8.250 nan 0.000 0.442 131 V N 0.594 120.473 119.914 -0.058 0.000 2.407 131 V HA -0.176 3.944 4.120 0.000 0.000 0.248 131 V C 2.318 178.311 176.094 -0.169 0.000 1.055 131 V CA 2.118 64.358 62.300 -0.099 0.000 1.049 131 V CB -0.742 31.030 31.823 -0.085 0.000 0.662 131 V HN 0.624 nan 8.190 nan 0.000 0.455 132 G N -0.139 108.590 108.800 -0.117 0.000 2.421 132 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 132 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 132 G C 1.373 176.215 174.900 -0.097 0.000 1.171 132 G CA 1.085 46.105 45.100 -0.134 0.000 0.775 132 G HN 0.612 nan 8.290 nan 0.000 0.543 133 N N -0.080 118.612 118.700 -0.014 0.000 2.069 133 N HA -0.111 4.629 4.740 0.000 0.000 0.191 133 N C 2.031 177.523 175.510 -0.029 0.000 1.031 133 N CA 0.868 53.926 53.050 0.014 0.000 0.852 133 N CB -0.167 38.327 38.487 0.010 0.000 1.018 133 N HN 0.115 nan 8.380 nan 0.000 0.423 134 L N 0.869 122.047 121.223 -0.076 0.000 2.093 134 L HA -0.071 4.269 4.340 0.000 0.000 0.208 134 L C 2.349 179.144 176.870 -0.125 0.000 1.085 134 L CA 1.263 56.054 54.840 -0.082 0.000 0.755 134 L CB -0.840 41.170 42.059 -0.082 0.000 0.904 134 L HN 0.157 nan 8.230 nan 0.000 0.435 135 A N -1.673 120.990 122.820 -0.262 0.000 1.930 135 A HA -0.064 4.256 4.320 0.000 0.000 0.215 135 A C 1.797 179.218 177.584 -0.272 0.000 1.176 135 A CA 1.145 52.951 52.037 -0.384 0.000 0.632 135 A CB -0.495 18.076 19.000 -0.716 0.000 0.819 135 A HN 0.337 nan 8.150 nan 0.000 0.445 136 F N -0.644 119.305 119.950 -0.002 0.000 2.731 136 F HA 0.424 4.951 4.527 -0.000 0.000 0.298 136 F C 0.435 176.234 175.800 -0.001 0.000 1.106 136 F CA -0.448 57.551 58.000 -0.001 0.000 1.329 136 F CB -0.114 38.885 39.000 -0.001 0.000 1.100 136 F HN -0.059 nan 8.300 nan 0.000 0.592 137 L N 1.144 122.453 121.223 0.143 0.000 2.334 137 L HA 0.342 4.682 4.340 0.000 0.000 0.273 137 L C -0.202 176.698 176.870 0.049 0.000 1.013 137 L CA -1.201 53.692 54.840 0.088 0.000 0.816 137 L CB 1.303 43.403 42.059 0.068 0.000 1.278 137 L HN 0.002 nan 8.230 nan 0.000 0.431 138 D N 1.432 121.857 120.400 0.041 0.000 2.377 138 D HA 0.056 4.696 4.640 0.000 0.000 0.245 138 D C 1.074 177.384 176.300 0.016 0.000 1.196 138 D CA -0.573 53.442 54.000 0.025 0.000 0.962 138 D CB 1.353 42.167 40.800 0.023 0.000 1.127 138 D HN 0.171 nan 8.370 nan 0.000 0.471 139 V N 0.930 120.849 119.914 0.009 0.000 2.380 139 V HA -0.286 3.834 4.120 0.000 0.000 0.251 139 V C 2.486 178.583 176.094 0.005 0.000 1.063 139 V CA 2.478 64.780 62.300 0.004 0.000 1.055 139 V CB -0.987 30.837 31.823 0.000 0.000 0.657 139 V HN 0.691 nan 8.190 nan 0.000 0.455 140 T N 0.222 114.781 114.554 0.008 0.000 2.777 140 T HA -0.085 4.265 4.350 0.000 0.000 0.266 140 T C 1.948 176.655 174.700 0.011 0.000 1.040 140 T CA 1.483 63.588 62.100 0.008 0.000 1.141 140 T CB -0.637 68.236 68.868 0.009 0.000 0.868 140 T HN 0.626 nan 8.240 nan 0.000 0.444 141 G N 1.611 110.421 108.800 0.016 0.000 2.440 141 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 141 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 141 G C 1.710 176.621 174.900 0.019 0.000 1.154 141 G CA 0.489 45.602 45.100 0.021 0.000 0.767 141 G HN 0.426 nan 8.290 nan 0.000 0.552 142 R N -0.022 120.487 120.500 0.015 0.000 2.083 142 R HA 0.004 4.345 4.340 0.000 0.000 0.237 142 R C 2.595 178.897 176.300 0.004 0.000 1.137 142 R CA 1.359 57.464 56.100 0.008 0.000 0.951 142 R CB -0.492 29.808 30.300 0.000 0.000 0.851 142 R HN 0.374 nan 8.270 nan 0.000 0.434 143 I N 0.755 121.327 120.570 0.002 0.000 2.208 143 I HA -0.286 3.884 4.170 0.000 0.000 0.245 143 I C 2.662 178.780 176.117 0.001 0.000 1.097 143 I CA 1.327 62.626 61.300 -0.001 0.000 1.363 143 I CB -0.502 37.496 38.000 -0.003 0.000 1.051 143 I HN 0.234 nan 8.210 nan 0.000 0.413 144 A N -0.044 122.778 122.820 0.004 0.000 1.902 144 A HA -0.236 4.084 4.320 0.000 0.000 0.217 144 A C 2.315 179.905 177.584 0.009 0.000 1.181 144 A CA 1.436 53.477 52.037 0.006 0.000 0.623 144 A CB -0.470 18.537 19.000 0.012 0.000 0.818 144 A HN 0.379 nan 8.150 nan 0.000 0.443 145 Q N -0.624 119.183 119.800 0.013 0.000 2.016 145 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 145 Q C 2.292 178.299 176.000 0.013 0.000 0.978 145 Q CA 2.116 57.928 55.803 0.016 0.000 0.833 145 Q CB -1.018 27.731 28.738 0.018 0.000 0.895 145 Q HN 0.655 nan 8.270 nan 0.000 0.427 146 T N 2.155 116.714 114.554 0.008 0.000 2.737 146 T HA -0.141 4.209 4.350 0.000 0.000 0.269 146 T C 1.998 176.707 174.700 0.015 0.000 1.040 146 T CA 1.003 63.108 62.100 0.009 0.000 1.142 146 T CB -0.262 68.607 68.868 0.002 0.000 0.861 146 T HN 0.198 nan 8.240 nan 0.000 0.456 147 L N 0.138 121.365 121.223 0.007 0.000 2.083 147 L HA -0.056 4.284 4.340 0.000 0.000 0.209 147 L C 2.405 179.279 176.870 0.007 0.000 1.083 147 L CA 1.080 55.921 54.840 0.001 0.000 0.752 147 L CB -0.558 41.491 42.059 -0.016 0.000 0.899 147 L HN 0.290 nan 8.230 nan 0.000 0.433 148 L N -0.719 120.511 121.223 0.012 0.000 2.072 148 L HA -0.156 4.184 4.340 0.000 0.000 0.205 148 L C 2.148 179.033 176.870 0.025 0.000 1.079 148 L CA 1.347 56.197 54.840 0.018 0.000 0.752 148 L CB -0.626 41.446 42.059 0.021 0.000 0.906 148 L HN 0.336 nan 8.230 nan 0.000 0.436 149 N N 0.158 118.874 118.700 0.027 0.000 2.166 149 N HA -0.171 4.569 4.740 0.000 0.000 0.186 149 N C 1.905 177.445 175.510 0.050 0.000 1.019 149 N CA 0.899 53.971 53.050 0.036 0.000 0.856 149 N CB -0.077 38.429 38.487 0.031 0.000 0.993 149 N HN 0.286 nan 8.380 nan 0.000 0.426 150 L N 0.516 121.771 121.223 0.052 0.000 2.217 150 L HA 0.002 4.342 4.340 0.000 0.000 0.211 150 L C 2.298 179.189 176.870 0.035 0.000 1.107 150 L CA 0.237 55.115 54.840 0.063 0.000 0.783 150 L CB -0.273 41.824 42.059 0.063 0.000 0.919 150 L HN 0.188 nan 8.230 nan 0.000 0.442 151 A N -0.284 122.551 122.820 0.025 0.000 2.209 151 A HA -0.101 4.219 4.320 0.000 0.000 0.212 151 A C 2.070 179.669 177.584 0.024 0.000 1.158 151 A CA 0.929 52.977 52.037 0.018 0.000 0.742 151 A CB -0.188 18.822 19.000 0.015 0.000 0.790 151 A HN 0.320 nan 8.150 nan 0.000 0.472 152 K N -0.364 120.054 120.400 0.030 0.000 2.361 152 K HA 0.095 4.415 4.320 0.000 0.000 0.194 152 K C 0.140 176.758 176.600 0.029 0.000 1.032 152 K CA -0.154 56.151 56.287 0.030 0.000 1.048 152 K CB 0.213 32.733 32.500 0.033 0.000 0.842 152 K HN 0.376 nan 8.250 nan 0.000 0.526 153 Q N 1.236 121.053 119.800 0.029 0.000 2.432 153 Q HA -0.000 4.340 4.340 0.000 0.000 0.264 153 Q C -1.576 174.425 176.000 0.002 0.000 1.035 153 Q CA -0.903 54.911 55.803 0.018 0.000 0.908 153 Q CB 0.348 29.089 28.738 0.006 0.000 1.280 153 Q HN 0.054 nan 8.270 nan 0.000 0.455 154 P HA -0.143 nan 4.420 nan 0.000 0.223 154 P C 0.060 177.349 177.300 -0.018 0.000 1.151 154 P CA 1.200 64.294 63.100 -0.010 0.000 0.787 154 P CB 0.310 32.002 31.700 -0.014 0.000 0.788 155 D N -0.144 120.235 120.400 -0.035 0.000 2.349 155 D HA 0.137 4.777 4.640 0.000 0.000 0.215 155 D C 0.840 177.124 176.300 -0.026 0.000 1.016 155 D CA -0.167 53.809 54.000 -0.040 0.000 0.870 155 D CB -0.777 39.979 40.800 -0.073 0.000 0.917 155 D HN 0.108 nan 8.370 nan 0.000 0.524 156 A N 0.421 123.232 122.820 -0.015 0.000 2.462 156 A HA 0.438 4.758 4.320 0.000 0.000 0.243 156 A C 0.248 177.837 177.584 0.009 0.000 1.076 156 A CA -0.164 51.871 52.037 -0.003 0.000 0.773 156 A CB 0.042 19.046 19.000 0.005 0.000 1.010 156 A HN 0.221 nan 8.150 nan 0.000 0.493 157 M N 1.208 120.819 119.600 0.018 0.000 2.478 157 M HA 0.338 4.818 4.480 0.000 0.000 0.327 157 M C 0.751 177.086 176.300 0.058 0.000 1.187 157 M CA -0.347 54.974 55.300 0.035 0.000 1.022 157 M CB 1.701 34.325 32.600 0.040 0.000 1.629 157 M HN 0.804 nan 8.290 nan 0.000 0.461 158 T N -0.779 113.814 114.554 0.066 0.000 2.770 158 T HA 0.325 4.675 4.350 0.000 0.000 0.281 158 T C -1.287 173.510 174.700 0.162 0.000 0.981 158 T CA 0.102 62.256 62.100 0.090 0.000 0.955 158 T CB 0.443 69.346 68.868 0.058 0.000 1.060 158 T HN 0.737 nan 8.240 nan 0.000 0.531 159 H N -0.478 118.613 119.070 0.035 0.000 3.094 159 H HA 0.334 4.890 4.556 0.000 0.000 0.335 159 H C -2.204 173.153 175.328 0.048 0.000 1.254 159 H CA -0.957 55.118 56.048 0.044 0.000 1.240 159 H CB 1.702 31.497 29.762 0.056 0.000 1.936 159 H HN 0.352 nan 8.280 nan 0.000 0.536 160 P HA 0.010 nan 4.420 nan 0.000 0.236 160 P C -0.792 176.561 177.300 0.088 0.000 1.172 160 P CA 0.990 64.042 63.100 -0.081 0.000 0.759 160 P CB 0.463 32.058 31.700 -0.174 0.000 0.843 161 D N -0.237 120.369 120.400 0.344 0.000 2.429 161 D HA 0.330 4.970 4.640 0.000 0.000 0.255 161 D C 0.926 177.450 176.300 0.373 0.000 1.257 161 D CA 0.101 54.307 54.000 0.343 0.000 0.890 161 D CB 1.512 42.539 40.800 0.380 0.000 1.267 161 D HN 0.056 nan 8.370 nan 0.000 0.521 162 G N 1.977 110.918 108.800 0.235 0.000 2.523 162 G HA2 -0.275 3.685 3.960 0.000 0.000 0.271 162 G HA3 -0.275 3.685 3.960 0.000 0.000 0.271 162 G C -0.073 174.923 174.900 0.160 0.000 1.146 162 G CA 0.214 45.424 45.100 0.183 0.000 0.961 162 G HN 0.422 nan 8.290 nan 0.000 0.549 163 M N 0.096 119.754 119.600 0.097 0.000 3.079 163 M HA 0.575 5.056 4.480 0.000 0.000 0.277 163 M C -0.719 175.570 176.300 -0.019 0.000 1.317 163 M CA -0.639 54.706 55.300 0.075 0.000 0.793 163 M CB 2.470 35.103 32.600 0.055 0.000 1.690 163 M HN 0.956 nan 8.290 nan 0.000 0.451 164 Q N 0.555 120.352 119.800 -0.006 0.000 2.421 164 Q HA 0.865 5.205 4.340 0.000 0.000 0.280 164 Q C -1.786 174.199 176.000 -0.025 0.000 1.085 164 Q CA -0.908 54.865 55.803 -0.050 0.000 0.807 164 Q CB 2.666 31.382 28.738 -0.036 0.000 1.405 164 Q HN 0.682 nan 8.270 nan 0.000 0.419 165 I N 0.243 120.790 120.570 -0.038 0.000 2.934 165 I HA 0.427 4.597 4.170 0.000 0.000 0.306 165 I C -0.503 175.598 176.117 -0.027 0.000 1.110 165 I CA -1.062 60.222 61.300 -0.026 0.000 1.019 165 I CB 2.526 40.513 38.000 -0.022 0.000 1.227 165 I HN 0.612 nan 8.210 nan 0.000 0.434 166 K N 3.019 123.404 120.400 -0.025 0.000 3.205 166 K HA 0.416 4.736 4.320 0.000 0.000 0.202 166 K C -0.804 175.781 176.600 -0.024 0.000 1.160 166 K CA -0.364 55.908 56.287 -0.026 0.000 0.995 166 K CB 0.799 33.282 32.500 -0.029 0.000 1.041 166 K HN 0.346 nan 8.250 nan 0.000 0.507 167 I N 0.864 121.425 120.570 -0.015 0.000 2.797 167 I HA 0.156 4.326 4.170 0.000 0.000 0.310 167 I C 0.465 176.580 176.117 -0.002 0.000 0.990 167 I CA 0.076 61.377 61.300 0.001 0.000 1.228 167 I CB 1.348 39.361 38.000 0.020 0.000 1.406 167 I HN 0.268 nan 8.210 nan 0.000 0.534 168 T N 2.263 116.820 114.554 0.006 0.000 2.948 168 T HA 0.474 4.824 4.350 0.000 0.000 0.285 168 T C 0.988 175.690 174.700 0.003 0.000 1.019 168 T CA -0.530 61.570 62.100 0.000 0.000 1.013 168 T CB 1.208 70.076 68.868 -0.001 0.000 1.117 168 T HN 0.575 nan 8.240 nan 0.000 0.533 169 R N -0.279 120.220 120.500 -0.003 0.000 2.148 169 R HA -0.029 4.311 4.340 0.000 0.000 0.227 169 R C 2.611 178.910 176.300 -0.003 0.000 1.103 169 R CA 1.231 57.329 56.100 -0.004 0.000 0.983 169 R CB -0.201 30.095 30.300 -0.006 0.000 0.874 169 R HN 0.776 nan 8.270 nan 0.000 0.451 170 Q N 0.508 120.307 119.800 -0.002 0.000 2.049 170 Q HA -0.183 4.157 4.340 0.000 0.000 0.198 170 Q C 1.422 177.423 176.000 0.002 0.000 0.971 170 Q CA 1.389 57.190 55.803 -0.004 0.000 0.833 170 Q CB 0.200 28.935 28.738 -0.006 0.000 0.896 170 Q HN 0.139 nan 8.270 nan 0.000 0.434 171 E N 0.803 121.013 120.200 0.016 0.000 2.033 171 E HA -0.190 4.160 4.350 0.000 0.000 0.199 171 E C 1.875 178.488 176.600 0.023 0.000 1.011 171 E CA 1.681 58.104 56.400 0.038 0.000 0.815 171 E CB -0.268 29.477 29.700 0.075 0.000 0.755 171 E HN 0.424 nan 8.360 nan 0.000 0.451 172 I N -0.097 120.484 120.570 0.019 0.000 2.194 172 I HA -0.263 3.907 4.170 0.000 0.000 0.246 172 I C 2.317 178.430 176.117 -0.008 0.000 1.093 172 I CA 1.392 62.697 61.300 0.007 0.000 1.355 172 I CB -0.657 37.345 38.000 0.004 0.000 1.046 172 I HN 0.227 nan 8.210 nan 0.000 0.413 173 G N -0.170 108.625 108.800 -0.008 0.000 2.448 173 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 173 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 173 G C 1.570 176.457 174.900 -0.022 0.000 1.127 173 G CA 0.286 45.378 45.100 -0.014 0.000 0.766 173 G HN 0.445 nan 8.290 nan 0.000 0.552 174 Q N -0.557 119.228 119.800 -0.024 0.000 2.269 174 Q HA 0.171 4.511 4.340 0.000 0.000 0.201 174 Q C 2.464 178.431 176.000 -0.055 0.000 0.946 174 Q CA 0.404 56.185 55.803 -0.037 0.000 0.877 174 Q CB 0.054 28.772 28.738 -0.035 0.000 0.963 174 Q HN 0.526 nan 8.270 nan 0.000 0.472 175 I N -0.447 120.087 120.570 -0.061 0.000 2.339 175 I HA -0.168 4.002 4.170 0.000 0.000 0.245 175 I C 2.041 178.124 176.117 -0.057 0.000 1.096 175 I CA 0.697 61.947 61.300 -0.084 0.000 1.408 175 I CB 0.008 37.954 38.000 -0.089 0.000 1.092 175 I HN -0.018 nan 8.210 nan 0.000 0.423 176 V N 0.579 120.471 119.914 -0.038 0.000 2.591 176 V HA 0.084 4.204 4.120 0.000 0.000 0.249 176 V C 1.241 177.319 176.094 -0.027 0.000 1.053 176 V CA 1.263 63.546 62.300 -0.028 0.000 1.068 176 V CB -0.616 31.197 31.823 -0.018 0.000 0.689 176 V HN 0.724 nan 8.190 nan 0.000 0.462 177 G N 0.625 109.409 108.800 -0.027 0.000 2.600 177 G HA2 -0.156 3.804 3.960 0.000 0.000 0.251 177 G HA3 -0.156 3.804 3.960 0.000 0.000 0.251 177 G C -0.205 174.684 174.900 -0.018 0.000 1.142 177 G CA -0.007 45.079 45.100 -0.024 0.000 0.994 177 G HN 1.110 nan 8.290 nan 0.000 0.511 178 C N -1.403 117.886 119.300 -0.017 0.000 3.314 178 C HA 0.959 5.420 4.460 0.000 0.000 0.344 178 C C 0.759 175.741 174.990 -0.013 0.000 1.461 178 C CA -0.009 59.001 59.018 -0.013 0.000 1.249 178 C CB 1.392 29.126 27.740 -0.010 0.000 1.632 178 C HN 1.938 nan 8.230 nan 0.000 0.452 179 S N 0.432 116.126 115.700 -0.011 0.000 2.617 179 S HA 0.440 4.910 4.470 0.000 0.000 0.269 179 S C 0.869 175.463 174.600 -0.010 0.000 1.292 179 S CA -0.431 57.763 58.200 -0.011 0.000 1.010 179 S CB 0.719 63.913 63.200 -0.010 0.000 0.944 179 S HN 0.914 nan 8.310 nan 0.000 0.536 180 R N 1.144 121.638 120.500 -0.010 0.000 2.083 180 R HA -0.111 4.229 4.340 0.000 0.000 0.237 180 R C 1.991 178.286 176.300 -0.007 0.000 1.137 180 R CA 1.819 57.913 56.100 -0.009 0.000 0.951 180 R CB -0.673 29.621 30.300 -0.010 0.000 0.851 180 R HN 0.685 nan 8.270 nan 0.000 0.434 181 E N 0.381 120.577 120.200 -0.007 0.000 2.049 181 E HA -0.161 4.189 4.350 0.000 0.000 0.198 181 E C 2.133 178.730 176.600 -0.005 0.000 1.007 181 E CA 2.086 58.483 56.400 -0.006 0.000 0.809 181 E CB -0.533 29.163 29.700 -0.005 0.000 0.749 181 E HN 0.276 nan 8.360 nan 0.000 0.450 182 T N 0.449 115.000 114.554 -0.005 0.000 2.720 182 T HA -0.153 4.197 4.350 0.000 0.000 0.268 182 T C 2.024 176.721 174.700 -0.005 0.000 1.037 182 T CA 1.366 63.463 62.100 -0.004 0.000 1.144 182 T CB -0.427 68.438 68.868 -0.005 0.000 0.864 182 T HN -0.036 nan 8.240 nan 0.000 0.444 183 V N 1.574 121.484 119.914 -0.006 0.000 2.287 183 V HA -0.158 3.962 4.120 0.000 0.000 0.248 183 V C 2.894 178.985 176.094 -0.006 0.000 1.053 183 V CA 2.061 64.357 62.300 -0.006 0.000 1.027 183 V CB -1.509 30.310 31.823 -0.007 0.000 0.646 183 V HN 0.603 nan 8.190 nan 0.000 0.447 184 G N -0.361 108.436 108.800 -0.006 0.000 2.459 184 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 184 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 184 G C 1.721 176.618 174.900 -0.004 0.000 1.183 184 G CA 0.970 46.067 45.100 -0.005 0.000 0.776 184 G HN 0.426 nan 8.290 nan 0.000 0.552 185 R N -0.137 120.361 120.500 -0.003 0.000 2.096 185 R HA -0.058 4.282 4.340 0.000 0.000 0.240 185 R C 2.624 178.923 176.300 -0.002 0.000 1.139 185 R CA 1.563 57.663 56.100 -0.002 0.000 0.952 185 R CB -0.440 29.859 30.300 -0.001 0.000 0.854 185 R HN 0.417 nan 8.270 nan 0.000 0.436 186 I N 0.236 120.805 120.570 -0.003 0.000 2.439 186 I HA -0.224 3.946 4.170 0.000 0.000 0.251 186 I C 1.906 178.020 176.117 -0.005 0.000 1.139 186 I CA 0.600 61.899 61.300 -0.002 0.000 1.438 186 I CB -0.118 37.880 38.000 -0.002 0.000 1.085 186 I HN 0.094 nan 8.210 nan 0.000 0.427 187 L N 0.930 122.148 121.223 -0.008 0.000 2.083 187 L HA -0.197 4.143 4.340 0.000 0.000 0.209 187 L C 2.425 179.288 176.870 -0.012 0.000 1.083 187 L CA 1.733 56.564 54.840 -0.014 0.000 0.752 187 L CB -0.844 41.205 42.059 -0.016 0.000 0.899 187 L HN 0.111 nan 8.230 nan 0.000 0.433 188 K N -0.393 120.004 120.400 -0.007 0.000 2.032 188 K HA -0.155 4.165 4.320 0.000 0.000 0.209 188 K C 2.040 178.640 176.600 0.000 0.000 1.048 188 K CA 1.767 58.053 56.287 -0.003 0.000 0.927 188 K CB -0.291 32.209 32.500 -0.000 0.000 0.712 188 K HN 0.175 nan 8.250 nan 0.000 0.441 189 M N 0.132 119.733 119.600 0.001 0.000 2.065 189 M HA -0.182 4.298 4.480 0.000 0.000 0.259 189 M C 2.122 178.426 176.300 0.007 0.000 1.069 189 M CA 1.755 57.058 55.300 0.005 0.000 1.110 189 M CB -0.545 32.058 32.600 0.005 0.000 1.328 189 M HN 0.103 nan 8.290 nan 0.000 0.405 190 L N -0.350 120.875 121.223 0.003 0.000 2.261 190 L HA -0.219 4.121 4.340 0.000 0.000 0.216 190 L C 2.357 179.231 176.870 0.006 0.000 1.114 190 L CA 1.155 55.997 54.840 0.003 0.000 0.777 190 L CB -0.691 41.363 42.059 -0.008 0.000 0.910 190 L HN 0.422 nan 8.230 nan 0.000 0.440 191 E N 0.111 120.311 120.200 0.001 0.000 2.076 191 E HA -0.180 4.170 4.350 0.000 0.000 0.190 191 E C 1.634 178.251 176.600 0.029 0.000 0.979 191 E CA 0.856 57.259 56.400 0.006 0.000 0.807 191 E CB 0.216 29.912 29.700 -0.006 0.000 0.761 191 E HN 0.405 nan 8.360 nan 0.000 0.454 192 D N 0.866 121.279 120.400 0.022 0.000 2.123 192 D HA -0.174 4.466 4.640 0.000 0.000 0.196 192 D C 1.212 177.532 176.300 0.032 0.000 0.992 192 D CA 1.063 55.077 54.000 0.024 0.000 0.833 192 D CB -0.184 40.626 40.800 0.016 0.000 0.954 192 D HN 0.332 nan 8.370 nan 0.000 0.455 193 Q N 1.188 121.008 119.800 0.033 0.000 2.344 193 Q HA -0.001 4.339 4.340 0.000 0.000 0.212 193 Q C 0.037 176.075 176.000 0.063 0.000 0.943 193 Q CA -0.148 55.678 55.803 0.039 0.000 0.955 193 Q CB -0.572 28.185 28.738 0.032 0.000 1.000 193 Q HN 0.351 nan 8.270 nan 0.000 0.488 194 N N -0.862 117.889 118.700 0.086 0.000 2.678 194 N HA -0.248 4.492 4.740 0.000 0.000 0.249 194 N C 0.267 175.936 175.510 0.266 0.000 1.119 194 N CA 0.440 53.585 53.050 0.158 0.000 0.718 194 N CB -1.088 37.454 38.487 0.091 0.000 1.060 194 N HN 0.314 nan 8.380 nan 0.000 0.552 195 L N 0.033 121.362 121.223 0.178 0.000 2.249 195 L HA 0.349 4.689 4.340 0.000 0.000 0.207 195 L C 1.539 178.428 176.870 0.033 0.000 1.090 195 L CA 1.145 56.086 54.840 0.169 0.000 0.802 195 L CB -0.432 41.667 42.059 0.068 0.000 0.947 195 L HN 0.562 nan 8.230 nan 0.000 0.453 196 I N -5.473 115.015 120.570 -0.137 0.000 3.279 196 I HA 0.534 4.704 4.170 0.000 0.000 0.315 196 I C -0.569 175.333 176.117 -0.359 0.000 1.225 196 I CA -0.754 60.281 61.300 -0.442 0.000 0.947 196 I CB 2.252 40.105 38.000 -0.245 0.000 1.293 196 I HN -0.283 nan 8.210 nan 0.000 0.468 197 S N 1.465 116.933 115.700 -0.387 0.000 2.668 197 S HA 0.816 5.286 4.470 0.000 0.000 0.277 197 S C -1.013 173.503 174.600 -0.140 0.000 1.170 197 S CA -0.245 57.838 58.200 -0.196 0.000 0.994 197 S CB 1.356 64.465 63.200 -0.151 0.000 1.051 197 S HN 1.090 nan 8.310 nan 0.000 0.484 198 A N 3.653 126.435 122.820 -0.063 0.000 2.288 198 A HA 0.672 4.992 4.320 0.000 0.000 0.320 198 A C -0.930 176.699 177.584 0.075 0.000 1.217 198 A CA -0.382 51.647 52.037 -0.013 0.000 0.840 198 A CB 0.499 19.491 19.000 -0.014 0.000 1.179 198 A HN 0.866 nan 8.150 nan 0.000 0.504 199 H N 1.689 120.734 119.070 -0.042 0.000 2.736 199 H HA 0.510 5.066 4.556 0.000 0.000 0.271 199 H C 0.954 176.271 175.328 -0.018 0.000 1.184 199 H CA 0.387 56.423 56.048 -0.021 0.000 1.378 199 H CB 0.373 30.129 29.762 -0.010 0.000 1.428 199 H HN 1.460 nan 8.280 nan 0.000 0.500 200 G N 4.217 113.027 108.800 0.017 0.000 2.536 200 G HA2 -0.338 3.622 3.960 0.000 0.000 0.280 200 G HA3 -0.338 3.622 3.960 0.000 0.000 0.280 200 G C 0.882 175.762 174.900 -0.034 0.000 1.152 200 G CA 0.365 45.428 45.100 -0.062 0.000 0.970 200 G HN 0.536 nan 8.290 nan 0.000 0.549 201 K N 0.913 121.283 120.400 -0.049 0.000 2.404 201 K HA 0.234 4.554 4.320 0.000 0.000 0.194 201 K C 0.367 176.950 176.600 -0.029 0.000 1.023 201 K CA 0.567 56.834 56.287 -0.033 0.000 1.094 201 K CB 0.266 32.745 32.500 -0.034 0.000 0.841 201 K HN 0.336 nan 8.250 nan 0.000 0.523 202 T N 1.470 116.008 114.554 -0.027 0.000 2.767 202 T HA 0.416 4.766 4.350 0.000 0.000 0.284 202 T C -0.140 174.546 174.700 -0.023 0.000 0.973 202 T CA -0.366 61.722 62.100 -0.020 0.000 0.996 202 T CB 1.089 69.953 68.868 -0.007 0.000 0.927 202 T HN -0.011 nan 8.240 nan 0.000 0.456 203 I N 3.223 123.763 120.570 -0.051 0.000 2.378 203 I HA 0.389 4.559 4.170 0.000 0.000 0.291 203 I C -0.411 175.617 176.117 -0.149 0.000 0.992 203 I CA -1.086 60.160 61.300 -0.091 0.000 1.154 203 I CB 1.951 39.903 38.000 -0.080 0.000 1.315 203 I HN 0.255 nan 8.210 nan 0.000 0.448 204 V N 7.257 127.025 119.914 -0.243 0.000 2.318 204 V HA 0.221 4.341 4.120 0.000 0.000 0.271 204 V C 0.153 175.977 176.094 -0.450 0.000 1.030 204 V CA -0.664 61.418 62.300 -0.363 0.000 0.844 204 V CB 1.233 32.746 31.823 -0.516 0.000 1.015 204 V HN 0.386 nan 8.190 nan 0.000 0.460 205 V N 6.266 126.013 119.914 -0.279 0.000 2.432 205 V HA 0.310 4.430 4.120 0.000 0.000 0.271 205 V C 0.018 176.040 176.094 -0.119 0.000 1.046 205 V CA -0.437 61.733 62.300 -0.216 0.000 0.945 205 V CB 0.095 31.865 31.823 -0.088 0.000 0.992 205 V HN 0.672 nan 8.190 nan 0.000 0.471 206 Y N 0.000 120.286 120.300 -0.023 0.000 2.660 206 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 206 Y CA 0.000 58.096 58.100 -0.008 0.000 1.940 206 Y CB 0.000 38.457 38.460 -0.004 0.000 1.050 206 Y HN 0.000 nan 8.280 nan 0.000 0.758