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 1otv_1_A DATA FIRST_RESID 2 DATA SEQUENCE LITDTLSPQA FEEALRAKGD FYHIHHPYHI AMHNGDATRK QIQGWVANRF DATA SEQUENCE YYQTTIPLKD AAIMANCPDA QTRRKWVQRI LDHDGSHGED GGIEAWLRLG DATA SEQUENCE EAVGLSRDDL LSERHVLPGV RFAVDAYLNF ARRACWQEAA CSSLTELFAP DATA SEQUENCE QIHQSRLDSW PQHYPWIKEE GYFYFRSRLS QANRDVEHGL ALAKAYCDSA DATA SEQUENCE EKQNRMLEIL QFKLDILWSM LDAMTMAYAL QRPPYHTVTD KAAWHTTRLV DATA SEQUENCE LEHH 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.892 176.870 0.037 0.000 1.165 2 L CA 0.000 54.862 54.840 0.036 0.000 0.813 2 L CB 0.000 42.073 42.059 0.023 0.000 0.961 3 I N 0.931 121.526 120.570 0.041 0.000 2.371 3 I HA 0.279 4.446 4.170 -0.005 0.000 0.290 3 I C 0.683 176.806 176.117 0.010 0.000 1.028 3 I CA 0.168 61.487 61.300 0.033 0.000 1.345 3 I CB 1.579 39.604 38.000 0.040 0.000 1.407 3 I HN 0.745 nan 8.210 nan 0.000 0.501 4 T N 3.351 117.910 114.554 0.007 0.000 2.990 4 T HA 0.088 4.435 4.350 -0.005 0.000 0.237 4 T C 0.274 174.968 174.700 -0.011 0.000 1.009 4 T CA 0.425 62.524 62.100 -0.001 0.000 1.195 4 T CB 0.164 69.034 68.868 0.003 0.000 0.885 4 T HN 0.517 nan 8.240 nan 0.000 0.424 5 D N 1.584 121.978 120.400 -0.010 0.000 2.342 5 D HA 0.309 4.946 4.640 -0.005 0.000 0.243 5 D C -0.659 175.625 176.300 -0.026 0.000 1.019 5 D CA -0.205 53.784 54.000 -0.019 0.000 0.864 5 D CB 1.741 42.533 40.800 -0.013 0.000 1.315 5 D HN 0.034 nan 8.370 nan 0.000 0.468 6 T N 1.811 116.339 114.554 -0.044 0.000 2.849 6 T HA 0.028 4.375 4.350 -0.005 0.000 0.289 6 T C 0.787 175.464 174.700 -0.038 0.000 1.010 6 T CA 0.138 62.199 62.100 -0.066 0.000 1.161 6 T CB -0.005 68.815 68.868 -0.080 0.000 0.989 6 T HN 0.087 nan 8.240 nan 0.000 0.523 7 L N 3.226 124.431 121.223 -0.031 0.000 2.436 7 L HA 0.286 4.623 4.340 -0.005 0.000 0.265 7 L C 1.363 178.247 176.870 0.024 0.000 1.168 7 L CA -0.801 54.054 54.840 0.025 0.000 0.815 7 L CB 0.559 42.679 42.059 0.103 0.000 1.109 7 L HN 0.753 nan 8.230 nan 0.000 0.462 8 S N 1.745 117.474 115.700 0.049 0.000 2.589 8 S HA 0.147 4.614 4.470 -0.005 0.000 0.265 8 S C -1.831 172.834 174.600 0.108 0.000 1.342 8 S CA -0.972 57.261 58.200 0.055 0.000 1.005 8 S CB 0.778 64.008 63.200 0.050 0.000 0.909 8 S HN 0.423 nan 8.310 nan 0.000 0.555 9 P HA -0.146 nan 4.420 nan 0.000 0.214 9 P C 1.728 179.121 177.300 0.154 0.000 1.163 9 P CA 1.347 64.540 63.100 0.156 0.000 0.889 9 P CB -0.028 31.737 31.700 0.108 0.000 0.790 10 Q N -0.161 119.700 119.800 0.101 0.000 2.167 10 Q HA -0.071 4.266 4.340 -0.005 0.000 0.202 10 Q C 1.975 178.024 176.000 0.081 0.000 0.970 10 Q CA 2.009 57.858 55.803 0.077 0.000 0.855 10 Q CB -1.316 27.454 28.738 0.055 0.000 0.911 10 Q HN 0.129 nan 8.270 nan 0.000 0.438 11 A N -0.703 122.177 122.820 0.100 0.000 1.968 11 A HA -0.059 4.258 4.320 -0.005 0.000 0.217 11 A C 1.874 179.549 177.584 0.153 0.000 1.169 11 A CA 0.987 53.084 52.037 0.101 0.000 0.638 11 A CB -0.780 18.275 19.000 0.091 0.000 0.812 11 A HN 0.494 nan 8.150 nan 0.000 0.446 12 F N 1.241 121.209 119.950 0.030 0.000 2.146 12 F HA -0.113 4.411 4.527 -0.005 0.000 0.298 12 F C 2.092 177.922 175.800 0.050 0.000 1.096 12 F CA 1.735 59.758 58.000 0.037 0.000 1.275 12 F CB -0.443 38.577 39.000 0.034 0.000 1.008 12 F HN 0.478 nan 8.300 nan 0.000 0.480 13 E N -0.144 120.022 120.200 -0.056 0.000 2.171 13 E HA -0.236 4.111 4.350 -0.005 0.000 0.197 13 E C 1.806 178.346 176.600 -0.100 0.000 0.997 13 E CA 1.626 57.947 56.400 -0.131 0.000 0.810 13 E CB -0.106 29.581 29.700 -0.021 0.000 0.738 13 E HN 0.398 nan 8.360 nan 0.000 0.467 14 E N 0.086 120.264 120.200 -0.037 0.000 2.158 14 E HA -0.056 4.291 4.350 -0.005 0.000 0.191 14 E C 1.932 178.518 176.600 -0.023 0.000 0.982 14 E CA 0.890 57.282 56.400 -0.012 0.000 0.823 14 E CB -0.212 29.495 29.700 0.012 0.000 0.766 14 E HN 0.396 nan 8.360 nan 0.000 0.468 15 A N 1.322 124.124 122.820 -0.030 0.000 1.898 15 A HA -0.114 4.203 4.320 -0.005 0.000 0.216 15 A C 2.361 179.909 177.584 -0.060 0.000 1.181 15 A CA 0.960 52.988 52.037 -0.015 0.000 0.620 15 A CB -0.665 18.375 19.000 0.068 0.000 0.819 15 A HN 0.163 nan 8.150 nan 0.000 0.442 16 L N -1.098 120.008 121.223 -0.195 0.000 2.017 16 L HA -0.188 4.149 4.340 -0.005 0.000 0.208 16 L C 2.819 179.743 176.870 0.090 0.000 1.073 16 L CA 1.568 56.337 54.840 -0.119 0.000 0.745 16 L CB -0.537 41.360 42.059 -0.270 0.000 0.894 16 L HN 0.320 nan 8.230 nan 0.000 0.432 17 R N 0.000 120.546 120.500 0.076 0.000 2.127 17 R HA -0.163 4.174 4.340 -0.005 0.000 0.238 17 R C 2.350 178.662 176.300 0.020 0.000 1.134 17 R CA 1.247 57.455 56.100 0.179 0.000 0.975 17 R CB -0.491 29.868 30.300 0.099 0.000 0.865 17 R HN 0.388 nan 8.270 nan 0.000 0.447 18 A N 1.218 124.018 122.820 -0.033 0.000 2.019 18 A HA -0.132 4.185 4.320 -0.005 0.000 0.219 18 A C 1.699 179.160 177.584 -0.205 0.000 1.164 18 A CA 1.124 53.091 52.037 -0.116 0.000 0.644 18 A CB -0.132 18.823 19.000 -0.076 0.000 0.805 18 A HN 0.055 nan 8.150 nan 0.000 0.449 19 K N -0.258 120.077 120.400 -0.108 0.000 2.362 19 K HA -0.086 4.231 4.320 -0.005 0.000 0.200 19 K C 1.876 178.243 176.600 -0.387 0.000 1.046 19 K CA 0.906 57.150 56.287 -0.073 0.000 0.952 19 K CB -0.771 31.831 32.500 0.170 0.000 0.753 19 K HN 0.490 nan 8.250 nan 0.000 0.466 20 G N 1.656 109.851 108.800 -1.008 0.000 2.527 20 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.219 20 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.219 20 G C 0.920 175.509 174.900 -0.518 0.000 1.117 20 G CA 0.530 44.726 45.100 -1.508 0.000 0.759 20 G HN 0.239 nan 8.290 nan 0.000 0.556 21 D N 0.240 120.355 120.400 -0.474 0.000 2.218 21 D HA -0.051 4.586 4.640 -0.005 0.000 0.204 21 D C 1.557 177.647 176.300 -0.350 0.000 0.976 21 D CA 0.534 54.253 54.000 -0.468 0.000 0.853 21 D CB -0.262 40.106 40.800 -0.719 0.000 0.939 21 D HN 0.527 nan 8.370 nan 0.000 0.481 22 F N -0.698 119.237 119.950 -0.025 0.000 2.732 22 F HA 0.072 4.596 4.527 -0.006 0.000 0.303 22 F C 0.757 176.736 175.800 0.298 0.000 1.110 22 F CA -0.793 57.228 58.000 0.034 0.000 1.355 22 F CB -0.030 38.922 39.000 -0.080 0.000 1.081 22 F HN -0.165 nan 8.300 nan 0.000 0.565 23 Y N 1.637 122.118 120.300 0.302 0.000 2.511 23 Y HA -0.101 4.446 4.550 -0.005 0.000 0.347 23 Y C 2.059 178.268 175.900 0.514 0.000 1.257 23 Y CA -0.589 57.707 58.100 0.327 0.000 1.469 23 Y CB 0.246 38.816 38.460 0.183 0.000 1.353 23 Y HN 0.264 nan 8.280 nan 0.000 0.617 24 H N 2.810 121.758 119.070 -0.203 0.000 2.559 24 H HA 0.031 4.584 4.556 -0.004 0.000 0.273 24 H C 1.433 176.513 175.328 -0.413 0.000 1.000 24 H CA 0.960 56.892 56.048 -0.193 0.000 1.195 24 H CB -0.372 29.201 29.762 -0.315 0.000 1.368 24 H HN 0.699 nan 8.280 nan 0.000 0.592 25 I N -1.073 119.207 120.570 -0.482 0.000 2.830 25 I HA -0.136 4.031 4.170 -0.005 0.000 0.263 25 I C 1.085 176.959 176.117 -0.405 0.000 1.230 25 I CA 0.867 61.693 61.300 -0.790 0.000 1.480 25 I CB -0.367 37.268 38.000 -0.608 0.000 1.095 25 I HN 0.243 nan 8.210 nan 0.000 0.455 26 H N 0.179 119.300 119.070 0.085 0.000 2.539 26 H HA 0.200 4.753 4.556 -0.006 0.000 0.269 26 H C 0.190 175.618 175.328 0.167 0.000 0.980 26 H CA 0.050 56.215 56.048 0.196 0.000 1.152 26 H CB -0.379 29.578 29.762 0.326 0.000 1.407 26 H HN 0.397 nan 8.280 nan 0.000 0.564 27 H N 1.987 120.924 119.070 -0.222 0.000 2.610 27 H HA 0.052 4.605 4.556 -0.005 0.000 0.336 27 H C -1.699 173.539 175.328 -0.149 0.000 1.087 27 H CA -1.997 53.713 56.048 -0.564 0.000 1.405 27 H CB 1.896 31.024 29.762 -1.056 0.000 1.460 27 H HN -0.023 nan 8.280 nan 0.000 0.538 28 P HA -0.205 nan 4.420 nan 0.000 0.217 28 P C 1.134 178.533 177.300 0.166 0.000 1.151 28 P CA 1.403 64.530 63.100 0.044 0.000 0.849 28 P CB -0.151 31.532 31.700 -0.028 0.000 0.787 29 Y N -1.316 119.143 120.300 0.264 0.000 2.181 29 Y HA -0.265 4.284 4.550 -0.003 0.000 0.288 29 Y C 2.756 178.620 175.900 -0.060 0.000 1.146 29 Y CA 1.618 59.759 58.100 0.068 0.000 1.164 29 Y CB -0.568 37.881 38.460 -0.018 0.000 0.982 29 Y HN 0.056 nan 8.280 nan 0.000 0.515 30 H N 0.046 119.157 119.070 0.069 0.000 2.353 30 H HA -0.171 4.382 4.556 -0.005 0.000 0.300 30 H C 2.218 177.512 175.328 -0.057 0.000 1.090 30 H CA 2.247 58.237 56.048 -0.097 0.000 1.327 30 H CB -0.199 29.443 29.762 -0.201 0.000 1.383 30 H HN 0.420 nan 8.280 nan 0.000 0.508 31 I N 0.575 121.215 120.570 0.117 0.000 2.179 31 I HA -0.270 3.897 4.170 -0.005 0.000 0.242 31 I C 2.963 179.090 176.117 0.017 0.000 1.088 31 I CA 1.119 62.471 61.300 0.086 0.000 1.357 31 I CB -0.374 37.672 38.000 0.076 0.000 1.051 31 I HN 0.227 nan 8.210 nan 0.000 0.409 32 A N 0.453 123.238 122.820 -0.058 0.000 1.908 32 A HA -0.260 4.057 4.320 -0.005 0.000 0.218 32 A C 2.367 179.845 177.584 -0.178 0.000 1.181 32 A CA 1.854 53.810 52.037 -0.135 0.000 0.627 32 A CB -0.629 18.248 19.000 -0.204 0.000 0.818 32 A HN 0.364 nan 8.150 nan 0.000 0.445 33 M N -1.757 117.695 119.600 -0.248 0.000 2.117 33 M HA -0.153 4.324 4.480 -0.005 0.000 0.262 33 M C 2.329 178.544 176.300 -0.140 0.000 1.065 33 M CA 1.815 56.931 55.300 -0.308 0.000 1.114 33 M CB -0.621 31.688 32.600 -0.486 0.000 1.361 33 M HN 0.671 nan 8.290 nan 0.000 0.408 34 H N 0.347 119.338 119.070 -0.131 0.000 2.423 34 H HA -0.068 4.485 4.556 -0.006 0.000 0.297 34 H C 1.167 176.512 175.328 0.028 0.000 1.075 34 H CA 1.233 57.310 56.048 0.047 0.000 1.342 34 H CB 0.066 29.867 29.762 0.065 0.000 1.395 34 H HN 0.312 nan 8.280 nan 0.000 0.530 35 N N -0.054 118.633 118.700 -0.022 0.000 2.463 35 N HA -0.003 4.734 4.740 -0.005 0.000 0.181 35 N C 1.261 176.405 175.510 -0.610 0.000 1.078 35 N CA 1.003 53.949 53.050 -0.173 0.000 0.902 35 N CB 0.116 38.541 38.487 -0.104 0.000 0.970 35 N HN 0.607 nan 8.380 nan 0.000 0.451 36 G N 0.415 108.825 108.800 -0.650 0.000 2.143 36 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.249 36 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.249 36 G C 0.162 174.803 174.900 -0.430 0.000 0.981 36 G CA 0.323 44.850 45.100 -0.955 0.000 0.665 36 G HN 0.315 nan 8.290 nan 0.000 0.528 37 D N 0.348 120.606 120.400 -0.237 0.000 2.363 37 D HA 0.435 5.072 4.640 -0.005 0.000 0.214 37 D C 1.462 177.699 176.300 -0.104 0.000 1.093 37 D CA 0.752 54.664 54.000 -0.145 0.000 0.837 37 D CB 0.464 41.180 40.800 -0.140 0.000 0.948 37 D HN 0.785 nan 8.370 nan 0.000 0.507 38 A N 1.035 123.804 122.820 -0.085 0.000 2.340 38 A HA 0.466 4.783 4.320 -0.005 0.000 0.268 38 A C 0.971 178.493 177.584 -0.103 0.000 1.100 38 A CA -0.400 51.525 52.037 -0.188 0.000 0.803 38 A CB 0.392 19.185 19.000 -0.345 0.000 1.043 38 A HN 0.135 nan 8.150 nan 0.000 0.488 39 T N -0.876 113.591 114.554 -0.145 0.000 2.788 39 T HA 0.274 4.621 4.350 -0.005 0.000 0.280 39 T C 1.181 175.780 174.700 -0.168 0.000 0.984 39 T CA 0.049 62.075 62.100 -0.123 0.000 0.972 39 T CB 0.631 69.424 68.868 -0.124 0.000 1.039 39 T HN 0.716 nan 8.240 nan 0.000 0.530 40 R N 0.387 120.743 120.500 -0.241 0.000 2.092 40 R HA -0.058 4.279 4.340 -0.005 0.000 0.231 40 R C 2.427 178.579 176.300 -0.246 0.000 1.119 40 R CA 1.451 57.334 56.100 -0.361 0.000 0.970 40 R CB -0.290 29.552 30.300 -0.763 0.000 0.864 40 R HN 0.801 nan 8.270 nan 0.000 0.440 41 K N 0.396 120.661 120.400 -0.225 0.000 2.097 41 K HA -0.214 4.103 4.320 -0.005 0.000 0.206 41 K C 1.915 178.341 176.600 -0.291 0.000 1.049 41 K CA 1.800 57.957 56.287 -0.218 0.000 0.933 41 K CB 0.030 32.449 32.500 -0.134 0.000 0.717 41 K HN 0.316 nan 8.250 nan 0.000 0.442 42 Q N 0.275 119.960 119.800 -0.190 0.000 2.119 42 Q HA -0.051 4.286 4.340 -0.005 0.000 0.201 42 Q C 2.111 178.095 176.000 -0.026 0.000 0.972 42 Q CA 1.399 57.142 55.803 -0.099 0.000 0.847 42 Q CB 0.047 28.676 28.738 -0.182 0.000 0.903 42 Q HN 0.363 nan 8.270 nan 0.000 0.433 43 I N 0.254 120.760 120.570 -0.105 0.000 2.233 43 I HA -0.264 3.903 4.170 -0.005 0.000 0.243 43 I C 2.265 178.449 176.117 0.111 0.000 1.093 43 I CA 1.061 62.344 61.300 -0.028 0.000 1.380 43 I CB -0.138 37.729 38.000 -0.220 0.000 1.067 43 I HN 0.242 nan 8.210 nan 0.000 0.413 44 Q N 0.446 120.240 119.800 -0.010 0.000 2.084 44 Q HA -0.160 4.177 4.340 -0.005 0.000 0.202 44 Q C 2.322 178.270 176.000 -0.087 0.000 0.978 44 Q CA 1.676 57.462 55.803 -0.027 0.000 0.844 44 Q CB -0.414 28.262 28.738 -0.104 0.000 0.898 44 Q HN 0.636 nan 8.270 nan 0.000 0.426 45 G N -0.026 108.594 108.800 -0.300 0.000 2.408 45 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.217 45 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.217 45 G C 0.962 175.845 174.900 -0.029 0.000 1.150 45 G CA 0.492 45.307 45.100 -0.475 0.000 0.776 45 G HN 0.444 nan 8.290 nan 0.000 0.542 46 W N 1.146 122.418 121.300 -0.045 0.000 2.354 46 W HA -0.116 4.542 4.660 -0.003 0.000 0.315 46 W C 2.471 179.075 176.519 0.142 0.000 1.206 46 W CA 1.871 59.263 57.345 0.078 0.000 1.290 46 W CB -0.485 29.084 29.460 0.181 0.000 1.152 46 W HN 0.031 nan 8.180 nan 0.000 0.489 47 V N 1.373 121.365 119.914 0.130 0.000 2.343 47 V HA -0.304 3.813 4.120 -0.005 0.000 0.247 47 V C 2.496 178.585 176.094 -0.007 0.000 1.051 47 V CA 2.258 64.558 62.300 -0.002 0.000 1.036 47 V CB -1.760 30.183 31.823 0.200 0.000 0.654 47 V HN 0.341 nan 8.190 nan 0.000 0.451 48 A N 0.040 122.886 122.820 0.042 0.000 1.902 48 A HA -0.206 4.111 4.320 -0.005 0.000 0.217 48 A C 2.122 179.782 177.584 0.126 0.000 1.181 48 A CA 1.934 54.039 52.037 0.114 0.000 0.623 48 A CB -0.562 18.532 19.000 0.156 0.000 0.818 48 A HN 0.610 nan 8.150 nan 0.000 0.443 49 N N -0.859 117.857 118.700 0.025 0.000 2.207 49 N HA -0.118 4.618 4.740 -0.005 0.000 0.182 49 N C 1.949 177.409 175.510 -0.083 0.000 1.020 49 N CA 1.266 54.311 53.050 -0.009 0.000 0.858 49 N CB -0.241 38.224 38.487 -0.037 0.000 0.991 49 N HN 0.388 nan 8.380 nan 0.000 0.427 50 R N 1.087 121.389 120.500 -0.330 0.000 2.120 50 R HA -0.058 4.279 4.340 -0.005 0.000 0.234 50 R C 1.871 177.948 176.300 -0.372 0.000 1.123 50 R CA 0.877 56.696 56.100 -0.469 0.000 0.975 50 R CB -0.993 28.698 30.300 -1.015 0.000 0.866 50 R HN 0.176 nan 8.270 nan 0.000 0.446 51 F N -0.295 119.435 119.950 -0.367 0.000 2.216 51 F HA -0.180 4.344 4.527 -0.005 0.000 0.300 51 F C 1.742 177.465 175.800 -0.128 0.000 1.085 51 F CA 1.417 59.259 58.000 -0.262 0.000 1.326 51 F CB -0.490 38.484 39.000 -0.044 0.000 1.027 51 F HN 0.157 nan 8.300 nan 0.000 0.497 52 Y N -0.583 119.646 120.300 -0.118 0.000 2.181 52 Y HA -0.289 4.258 4.550 -0.005 0.000 0.288 52 Y C 2.368 178.168 175.900 -0.166 0.000 1.146 52 Y CA 2.154 60.174 58.100 -0.134 0.000 1.164 52 Y CB -1.085 37.350 38.460 -0.042 0.000 0.982 52 Y HN 0.258 nan 8.280 nan 0.000 0.515 53 Y N 0.812 120.995 120.300 -0.195 0.000 2.145 53 Y HA -0.280 4.267 4.550 -0.004 0.000 0.286 53 Y C 2.372 178.069 175.900 -0.339 0.000 1.145 53 Y CA 2.202 60.172 58.100 -0.216 0.000 1.148 53 Y CB -0.529 37.849 38.460 -0.136 0.000 0.981 53 Y HN 0.143 nan 8.280 nan 0.000 0.507 54 Q N -0.409 119.120 119.800 -0.452 0.000 2.084 54 Q HA -0.158 4.179 4.340 -0.005 0.000 0.202 54 Q C 2.264 177.948 176.000 -0.527 0.000 0.978 54 Q CA 2.247 57.731 55.803 -0.531 0.000 0.844 54 Q CB -1.214 27.097 28.738 -0.710 0.000 0.898 54 Q HN 0.699 nan 8.270 nan 0.000 0.426 55 T N -2.740 111.403 114.554 -0.685 0.000 3.072 55 T HA -0.006 4.341 4.350 -0.005 0.000 0.266 55 T C 1.607 176.016 174.700 -0.486 0.000 1.127 55 T CA 1.292 63.047 62.100 -0.576 0.000 1.107 55 T CB -0.102 68.379 68.868 -0.645 0.000 0.910 55 T HN 0.076 nan 8.240 nan 0.000 0.513 56 T N 1.236 115.454 114.554 -0.559 0.000 3.040 56 T HA 0.364 4.711 4.350 -0.005 0.000 0.252 56 T C 1.786 176.218 174.700 -0.448 0.000 1.064 56 T CA -0.077 61.730 62.100 -0.487 0.000 1.110 56 T CB -0.181 68.381 68.868 -0.510 0.000 0.921 56 T HN 0.340 nan 8.240 nan 0.000 0.480 57 I N 1.915 122.152 120.570 -0.555 0.000 2.194 57 I HA -0.144 4.023 4.170 -0.005 0.000 0.246 57 I C -0.800 175.036 176.117 -0.468 0.000 1.093 57 I CA 1.437 62.390 61.300 -0.578 0.000 1.355 57 I CB -1.082 36.472 38.000 -0.745 0.000 1.046 57 I HN 0.172 nan 8.210 nan 0.000 0.413 58 P HA -0.136 nan 4.420 nan 0.000 0.217 58 P C 1.860 179.050 177.300 -0.184 0.000 1.150 58 P CA 1.415 64.353 63.100 -0.269 0.000 0.832 58 P CB -0.037 31.547 31.700 -0.194 0.000 0.787 59 L N -0.527 120.575 121.223 -0.201 0.000 2.056 59 L HA -0.126 4.211 4.340 -0.005 0.000 0.207 59 L C 2.608 179.393 176.870 -0.142 0.000 1.078 59 L CA 1.379 56.129 54.840 -0.150 0.000 0.749 59 L CB -1.055 40.913 42.059 -0.150 0.000 0.901 59 L HN -0.054 nan 8.230 nan 0.000 0.433 60 K N 0.507 120.784 120.400 -0.205 0.000 2.097 60 K HA -0.182 4.135 4.320 -0.005 0.000 0.205 60 K C 1.491 178.026 176.600 -0.109 0.000 1.050 60 K CA 1.644 57.799 56.287 -0.220 0.000 0.938 60 K CB -0.194 32.041 32.500 -0.442 0.000 0.718 60 K HN 0.259 nan 8.250 nan 0.000 0.442 61 D N 0.525 120.890 120.400 -0.058 0.000 2.178 61 D HA -0.071 4.566 4.640 -0.005 0.000 0.202 61 D C 1.710 178.092 176.300 0.137 0.000 0.974 61 D CA 1.216 55.317 54.000 0.168 0.000 0.841 61 D CB 0.019 40.872 40.800 0.089 0.000 0.953 61 D HN 0.322 nan 8.370 nan 0.000 0.478 62 A N 1.005 123.836 122.820 0.018 0.000 1.930 62 A HA 0.028 4.345 4.320 -0.005 0.000 0.217 62 A C 2.299 179.865 177.584 -0.031 0.000 1.175 62 A CA 1.753 53.789 52.037 -0.003 0.000 0.627 62 A CB -0.469 18.511 19.000 -0.033 0.000 0.815 62 A HN 0.215 nan 8.150 nan 0.000 0.443 63 A N 0.150 122.941 122.820 -0.049 0.000 1.902 63 A HA -0.074 4.243 4.320 -0.005 0.000 0.217 63 A C 2.090 179.624 177.584 -0.083 0.000 1.181 63 A CA 1.452 53.450 52.037 -0.064 0.000 0.623 63 A CB -0.593 18.366 19.000 -0.069 0.000 0.818 63 A HN 0.494 nan 8.150 nan 0.000 0.443 64 I N -0.705 119.808 120.570 -0.095 0.000 2.127 64 I HA -0.351 3.816 4.170 -0.005 0.000 0.241 64 I C 2.764 178.750 176.117 -0.219 0.000 1.075 64 I CA 1.886 63.079 61.300 -0.178 0.000 1.334 64 I CB -0.392 37.417 38.000 -0.319 0.000 1.040 64 I HN 0.349 nan 8.210 nan 0.000 0.405 65 M N 0.272 119.768 119.600 -0.174 0.000 2.108 65 M HA -0.222 4.255 4.480 -0.005 0.000 0.261 65 M C 2.460 178.673 176.300 -0.146 0.000 1.066 65 M CA 2.032 57.236 55.300 -0.160 0.000 1.107 65 M CB -0.569 32.006 32.600 -0.041 0.000 1.356 65 M HN 0.332 nan 8.290 nan 0.000 0.406 66 A N 0.211 122.970 122.820 -0.101 0.000 2.070 66 A HA -0.120 4.197 4.320 -0.005 0.000 0.220 66 A C 1.564 179.093 177.584 -0.091 0.000 1.159 66 A CA 1.476 53.462 52.037 -0.085 0.000 0.656 66 A CB -0.532 18.430 19.000 -0.062 0.000 0.800 66 A HN 0.496 nan 8.150 nan 0.000 0.453 67 N N -1.502 117.136 118.700 -0.102 0.000 2.230 67 N HA 0.088 4.825 4.740 -0.005 0.000 0.202 67 N C -0.553 174.897 175.510 -0.100 0.000 1.119 67 N CA 0.158 53.172 53.050 -0.060 0.000 0.851 67 N CB 0.270 38.746 38.487 -0.018 0.000 0.990 67 N HN 0.374 nan 8.380 nan 0.000 0.497 68 C N 2.944 122.062 119.300 -0.304 0.000 2.294 68 C HA 0.446 4.903 4.460 -0.005 0.000 0.319 68 C C -1.622 173.077 174.990 -0.485 0.000 1.164 68 C CA -1.747 56.835 59.018 -0.727 0.000 1.497 68 C CB 0.467 27.599 27.740 -1.013 0.000 2.061 68 C HN 0.173 nan 8.230 nan 0.000 0.438 69 P HA 0.096 nan 4.420 nan 0.000 0.253 69 P C -0.265 176.915 177.300 -0.199 0.000 1.260 69 P CA 0.696 63.681 63.100 -0.192 0.000 0.800 69 P CB -0.147 31.503 31.700 -0.082 0.000 1.162 70 D N -0.073 120.127 120.400 -0.333 0.000 2.396 70 D HA 0.407 5.044 4.640 -0.005 0.000 0.225 70 D C 1.394 177.565 176.300 -0.215 0.000 1.121 70 D CA -0.472 53.384 54.000 -0.239 0.000 0.853 70 D CB 1.051 41.704 40.800 -0.245 0.000 1.043 70 D HN -0.135 nan 8.370 nan 0.000 0.500 71 A N 3.824 126.571 122.820 -0.122 0.000 1.948 71 A HA -0.263 4.054 4.320 -0.005 0.000 0.220 71 A C 1.931 179.478 177.584 -0.062 0.000 1.177 71 A CA 1.650 53.635 52.037 -0.086 0.000 0.636 71 A CB -0.585 18.383 19.000 -0.053 0.000 0.815 71 A HN 0.751 nan 8.150 nan 0.000 0.449 72 Q N -0.971 118.802 119.800 -0.046 0.000 2.079 72 Q HA -0.148 4.189 4.340 -0.005 0.000 0.200 72 Q C 2.054 178.062 176.000 0.014 0.000 0.974 72 Q CA 1.990 57.788 55.803 -0.009 0.000 0.840 72 Q CB -0.267 28.477 28.738 0.011 0.000 0.898 72 Q HN 0.609 nan 8.270 nan 0.000 0.430 73 T N 0.799 115.340 114.554 -0.020 0.000 2.684 73 T HA -0.138 4.209 4.350 -0.005 0.000 0.267 73 T C 1.734 176.474 174.700 0.066 0.000 1.036 73 T CA 1.391 63.509 62.100 0.030 0.000 1.148 73 T CB -0.175 68.514 68.868 -0.299 0.000 0.863 73 T HN 0.324 nan 8.240 nan 0.000 0.436 74 R N 0.645 121.107 120.500 -0.065 0.000 2.120 74 R HA 0.035 4.372 4.340 -0.005 0.000 0.234 74 R C 2.685 179.027 176.300 0.071 0.000 1.123 74 R CA 0.933 57.029 56.100 -0.007 0.000 0.975 74 R CB -0.162 30.089 30.300 -0.081 0.000 0.866 74 R HN 0.377 nan 8.270 nan 0.000 0.446 75 R N 0.564 121.090 120.500 0.043 0.000 2.115 75 R HA -0.072 4.265 4.340 -0.005 0.000 0.226 75 R C 2.018 178.351 176.300 0.056 0.000 1.100 75 R CA 1.129 57.251 56.100 0.036 0.000 0.980 75 R CB -0.005 30.303 30.300 0.013 0.000 0.875 75 R HN 0.182 nan 8.270 nan 0.000 0.445 76 K N -0.310 120.147 120.400 0.096 0.000 2.076 76 K HA -0.111 4.206 4.320 -0.005 0.000 0.204 76 K C 1.819 178.509 176.600 0.151 0.000 1.051 76 K CA 0.818 57.160 56.287 0.091 0.000 0.949 76 K CB -0.087 32.432 32.500 0.031 0.000 0.726 76 K HN 0.267 nan 8.250 nan 0.000 0.443 77 W N 1.062 122.413 121.300 0.084 0.000 2.374 77 W HA -0.161 4.496 4.660 -0.005 0.000 0.288 77 W C 1.770 178.298 176.519 0.015 0.000 1.218 77 W CA 1.107 58.489 57.345 0.062 0.000 1.245 77 W CB -0.000 29.462 29.460 0.005 0.000 1.126 77 W HN -0.089 nan 8.180 nan 0.000 0.545 78 V N 0.988 120.972 119.914 0.116 0.000 2.970 78 V HA -0.256 3.861 4.120 -0.005 0.000 0.260 78 V C 2.170 178.249 176.094 -0.025 0.000 1.100 78 V CA 2.206 64.531 62.300 0.042 0.000 1.122 78 V CB -0.300 31.544 31.823 0.036 0.000 0.721 78 V HN 0.131 nan 8.190 nan 0.000 0.483 79 Q N 0.421 120.193 119.800 -0.048 0.000 2.224 79 Q HA -0.150 4.187 4.340 -0.005 0.000 0.203 79 Q C 2.116 178.067 176.000 -0.081 0.000 0.970 79 Q CA 1.652 57.420 55.803 -0.058 0.000 0.865 79 Q CB -0.263 28.437 28.738 -0.063 0.000 0.922 79 Q HN 0.630 nan 8.270 nan 0.000 0.445 80 R N -0.431 119.971 120.500 -0.163 0.000 2.081 80 R HA -0.069 4.268 4.340 -0.005 0.000 0.235 80 R C 2.188 178.485 176.300 -0.005 0.000 1.131 80 R CA 1.706 57.721 56.100 -0.142 0.000 0.960 80 R CB -0.371 29.700 30.300 -0.382 0.000 0.856 80 R HN 0.334 nan 8.270 nan 0.000 0.436 81 I N 0.666 121.206 120.570 -0.050 0.000 2.202 81 I HA -0.277 3.890 4.170 -0.005 0.000 0.242 81 I C 2.097 178.225 176.117 0.017 0.000 1.091 81 I CA 1.248 62.539 61.300 -0.016 0.000 1.368 81 I CB -0.260 37.724 38.000 -0.026 0.000 1.058 81 I HN 0.138 nan 8.210 nan 0.000 0.410 82 L N 0.173 121.392 121.223 -0.006 0.000 2.042 82 L HA -0.245 4.092 4.340 -0.005 0.000 0.210 82 L C 2.166 179.035 176.870 -0.002 0.000 1.076 82 L CA 1.233 56.066 54.840 -0.012 0.000 0.749 82 L CB -0.822 41.222 42.059 -0.025 0.000 0.893 82 L HN 0.259 nan 8.230 nan 0.000 0.432 83 D N -0.609 119.791 120.400 0.000 0.000 2.104 83 D HA -0.188 4.449 4.640 -0.005 0.000 0.194 83 D C 2.119 178.367 176.300 -0.086 0.000 0.994 83 D CA 1.531 55.502 54.000 -0.048 0.000 0.830 83 D CB -0.166 40.595 40.800 -0.065 0.000 0.959 83 D HN 0.398 nan 8.370 nan 0.000 0.452 84 H N -0.115 118.933 119.070 -0.037 0.000 2.363 84 H HA 0.010 4.563 4.556 -0.005 0.000 0.301 84 H C 1.273 176.602 175.328 0.001 0.000 1.074 84 H CA 1.258 57.296 56.048 -0.017 0.000 1.354 84 H CB 0.161 29.885 29.762 -0.064 0.000 1.397 84 H HN 0.035 nan 8.280 nan 0.000 0.516 85 D N -0.682 119.771 120.400 0.089 0.000 2.346 85 D HA 0.183 4.820 4.640 -0.005 0.000 0.206 85 D C 0.781 177.104 176.300 0.038 0.000 1.001 85 D CA 0.997 55.029 54.000 0.054 0.000 0.871 85 D CB 0.401 41.215 40.800 0.023 0.000 0.943 85 D HN 0.467 nan 8.370 nan 0.000 0.518 86 G N 0.534 109.348 108.800 0.025 0.000 2.712 86 G HA2 0.022 3.979 3.960 -0.005 0.000 0.686 86 G HA3 0.022 3.979 3.960 -0.005 0.000 0.686 86 G C -0.235 174.662 174.900 -0.005 0.000 1.321 86 G CA -0.222 44.888 45.100 0.018 0.000 0.813 86 G HN 0.397 nan 8.290 nan 0.000 0.599 87 S N 0.043 115.739 115.700 -0.007 0.000 2.651 87 S HA 0.749 5.216 4.470 -0.005 0.000 0.279 87 S C 0.030 174.630 174.600 -0.000 0.000 1.148 87 S CA -0.075 58.084 58.200 -0.068 0.000 0.837 87 S CB 1.648 64.782 63.200 -0.109 0.000 1.138 87 S HN 1.924 nan 8.310 nan 0.000 0.478 88 H N 0.649 119.721 119.070 0.003 0.000 2.527 88 H HA -0.227 4.326 4.556 -0.005 0.000 0.321 88 H C 1.611 176.944 175.328 0.008 0.000 1.092 88 H CA 1.412 57.462 56.048 0.003 0.000 1.118 88 H CB -1.755 28.007 29.762 -0.001 0.000 1.536 88 H HN 1.745 nan 8.280 nan 0.000 0.407 89 G N -0.399 108.444 108.800 0.073 0.000 2.412 89 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.252 89 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.252 89 G C 0.579 175.514 174.900 0.059 0.000 1.038 89 G CA 0.849 45.984 45.100 0.059 0.000 0.628 89 G HN 0.619 nan 8.290 nan 0.000 0.531 90 E N 1.023 121.265 120.200 0.070 0.000 2.428 90 E HA 0.186 4.533 4.350 -0.005 0.000 0.257 90 E C 0.593 177.229 176.600 0.060 0.000 1.197 90 E CA 0.148 56.586 56.400 0.063 0.000 0.974 90 E CB 0.589 30.323 29.700 0.056 0.000 0.976 90 E HN 0.314 nan 8.360 nan 0.000 0.463 91 D N -0.195 120.249 120.400 0.074 0.000 2.202 91 D HA 0.095 4.732 4.640 -0.005 0.000 0.214 91 D C 0.899 177.253 176.300 0.090 0.000 0.967 91 D CA 1.461 55.522 54.000 0.101 0.000 0.871 91 D CB 0.123 41.031 40.800 0.181 0.000 1.020 91 D HN 0.644 nan 8.370 nan 0.000 0.474 92 G N -0.624 108.211 108.800 0.059 0.000 2.730 92 G HA2 -0.089 3.868 3.960 -0.005 0.000 0.686 92 G HA3 -0.089 3.868 3.960 -0.005 0.000 0.686 92 G C 0.829 175.760 174.900 0.051 0.000 1.343 92 G CA -0.186 44.932 45.100 0.031 0.000 0.826 92 G HN 0.298 nan 8.290 nan 0.000 0.582 93 G N -0.675 108.115 108.800 -0.016 0.000 2.432 93 G HA2 0.021 3.978 3.960 -0.005 0.000 0.219 93 G HA3 0.021 3.978 3.960 -0.005 0.000 0.219 93 G C 1.887 176.958 174.900 0.285 0.000 1.135 93 G CA 1.470 46.587 45.100 0.028 0.000 0.767 93 G HN 0.844 nan 8.290 nan 0.000 0.550 94 I N 0.567 121.288 120.570 0.252 0.000 2.286 94 I HA -0.149 4.018 4.170 -0.005 0.000 0.248 94 I C 2.640 179.023 176.117 0.443 0.000 1.115 94 I CA 1.512 63.033 61.300 0.368 0.000 1.392 94 I CB -0.103 38.022 38.000 0.210 0.000 1.065 94 I HN 0.222 nan 8.210 nan 0.000 0.418 95 E N 1.647 122.031 120.200 0.307 0.000 2.204 95 E HA -0.183 4.164 4.350 -0.005 0.000 0.194 95 E C 2.031 178.834 176.600 0.337 0.000 0.989 95 E CA 1.470 58.033 56.400 0.271 0.000 0.824 95 E CB -0.085 29.736 29.700 0.202 0.000 0.756 95 E HN 0.418 nan 8.360 nan 0.000 0.477 96 A N -0.258 122.795 122.820 0.389 0.000 1.930 96 A HA -0.111 4.205 4.320 -0.005 0.000 0.217 96 A C 1.938 179.747 177.584 0.375 0.000 1.175 96 A CA 1.297 53.568 52.037 0.389 0.000 0.627 96 A CB -1.091 17.954 19.000 0.076 0.000 0.815 96 A HN 0.499 nan 8.150 nan 0.000 0.443 97 W N -0.017 121.549 121.300 0.444 0.000 2.388 97 W HA 0.001 4.658 4.660 -0.006 0.000 0.294 97 W C 2.028 178.657 176.519 0.183 0.000 1.212 97 W CA 0.967 58.548 57.345 0.392 0.000 1.271 97 W CB -0.442 29.337 29.460 0.532 0.000 1.126 97 W HN 0.206 nan 8.180 nan 0.000 0.535 98 L N -0.067 121.357 121.223 0.336 0.000 2.083 98 L HA -0.223 4.114 4.340 -0.005 0.000 0.209 98 L C 2.700 179.593 176.870 0.038 0.000 1.083 98 L CA 1.077 55.948 54.840 0.052 0.000 0.752 98 L CB -0.688 41.397 42.059 0.044 0.000 0.899 98 L HN -0.099 nan 8.230 nan 0.000 0.433 99 R N -0.202 120.343 120.500 0.075 0.000 2.096 99 R HA -0.131 4.206 4.340 -0.005 0.000 0.235 99 R C 2.163 178.501 176.300 0.063 0.000 1.127 99 R CA 1.160 57.281 56.100 0.035 0.000 0.968 99 R CB -0.919 29.393 30.300 0.019 0.000 0.861 99 R HN 0.254 nan 8.270 nan 0.000 0.440 100 L N 0.439 121.683 121.223 0.034 0.000 2.046 100 L HA -0.027 4.310 4.340 -0.005 0.000 0.208 100 L C 2.116 178.990 176.870 0.006 0.000 1.077 100 L CA 2.168 56.948 54.840 -0.101 0.000 0.747 100 L CB -1.044 40.640 42.059 -0.625 0.000 0.896 100 L HN 0.209 nan 8.230 nan 0.000 0.432 101 G N -1.168 107.651 108.800 0.031 0.000 2.446 101 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.217 101 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.217 101 G C 1.438 176.363 174.900 0.041 0.000 1.168 101 G CA 0.824 45.945 45.100 0.035 0.000 0.771 101 G HN 0.524 nan 8.290 nan 0.000 0.551 102 E N 0.526 120.742 120.200 0.027 0.000 2.058 102 E HA -0.115 4.231 4.350 -0.005 0.000 0.194 102 E C 2.934 179.577 176.600 0.070 0.000 0.997 102 E CA 0.852 57.274 56.400 0.038 0.000 0.801 102 E CB -0.237 29.475 29.700 0.020 0.000 0.746 102 E HN 0.407 nan 8.360 nan 0.000 0.450 103 A N 1.083 123.954 122.820 0.084 0.000 2.024 103 A HA -0.144 4.173 4.320 -0.005 0.000 0.220 103 A C 2.332 179.995 177.584 0.132 0.000 1.164 103 A CA 1.613 53.717 52.037 0.112 0.000 0.643 103 A CB -0.488 18.596 19.000 0.140 0.000 0.806 103 A HN 0.252 nan 8.150 nan 0.000 0.451 104 V N -4.566 115.438 119.914 0.150 0.000 3.596 104 V HA 0.584 4.701 4.120 -0.005 0.000 0.289 104 V C 1.136 177.368 176.094 0.231 0.000 1.336 104 V CA 0.743 63.193 62.300 0.249 0.000 1.137 104 V CB -0.595 31.370 31.823 0.238 0.000 0.966 104 V HN 1.423 nan 8.190 nan 0.000 0.428 105 G N 0.351 109.235 108.800 0.141 0.000 2.168 105 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.197 105 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.197 105 G C -0.201 174.725 174.900 0.045 0.000 0.997 105 G CA 0.047 45.199 45.100 0.086 0.000 0.658 105 G HN 0.527 nan 8.290 nan 0.000 0.513 106 L N 1.964 123.214 121.223 0.045 0.000 2.357 106 L HA 0.651 4.988 4.340 -0.005 0.000 0.273 106 L C 1.289 178.174 176.870 0.024 0.000 1.080 106 L CA -0.331 54.529 54.840 0.033 0.000 0.803 106 L CB 1.637 43.716 42.059 0.033 0.000 1.174 106 L HN 0.377 nan 8.230 nan 0.000 0.443 107 S N 1.394 117.110 115.700 0.027 0.000 2.601 107 S HA 0.301 4.768 4.470 -0.005 0.000 0.271 107 S C 0.982 175.571 174.600 -0.017 0.000 1.305 107 S CA -0.698 57.509 58.200 0.011 0.000 1.022 107 S CB 1.327 64.538 63.200 0.019 0.000 0.940 107 S HN 0.616 nan 8.310 nan 0.000 0.525 108 R N 0.767 121.249 120.500 -0.029 0.000 2.103 108 R HA -0.175 4.162 4.340 -0.005 0.000 0.242 108 R C 1.742 178.014 176.300 -0.047 0.000 1.142 108 R CA 2.100 58.167 56.100 -0.056 0.000 0.960 108 R CB -0.668 29.614 30.300 -0.029 0.000 0.858 108 R HN 0.891 nan 8.270 nan 0.000 0.439 109 D N 0.478 120.869 120.400 -0.015 0.000 2.144 109 D HA -0.155 4.482 4.640 -0.005 0.000 0.199 109 D C 1.317 177.608 176.300 -0.014 0.000 0.984 109 D CA 1.206 55.202 54.000 -0.005 0.000 0.834 109 D CB -0.028 40.775 40.800 0.004 0.000 0.955 109 D HN 0.086 nan 8.370 nan 0.000 0.465 110 D N -0.339 120.061 120.400 0.000 0.000 2.104 110 D HA -0.150 4.487 4.640 -0.005 0.000 0.194 110 D C 2.043 178.343 176.300 -0.001 0.000 0.994 110 D CA 0.713 54.729 54.000 0.027 0.000 0.830 110 D CB -0.167 40.730 40.800 0.162 0.000 0.959 110 D HN 0.258 nan 8.370 nan 0.000 0.452 111 L N 0.278 121.455 121.223 -0.077 0.000 2.023 111 L HA -0.035 4.302 4.340 -0.005 0.000 0.205 111 L C 2.519 179.358 176.870 -0.051 0.000 1.073 111 L CA 0.950 55.656 54.840 -0.224 0.000 0.745 111 L CB -0.556 41.065 42.059 -0.730 0.000 0.900 111 L HN 0.019 nan 8.230 nan 0.000 0.435 112 L N -1.033 120.178 121.223 -0.020 0.000 2.141 112 L HA -0.163 4.174 4.340 -0.005 0.000 0.209 112 L C 2.555 179.515 176.870 0.150 0.000 1.094 112 L CA 1.313 56.246 54.840 0.156 0.000 0.763 112 L CB -0.596 41.522 42.059 0.099 0.000 0.908 112 L HN 0.430 nan 8.230 nan 0.000 0.437 113 S N -0.837 114.906 115.700 0.072 0.000 2.481 113 S HA -0.168 4.298 4.470 -0.005 0.000 0.231 113 S C 0.960 175.602 174.600 0.070 0.000 0.996 113 S CA 0.733 58.963 58.200 0.050 0.000 0.942 113 S CB -0.173 63.020 63.200 -0.012 0.000 0.768 113 S HN 0.526 nan 8.310 nan 0.000 0.520 114 E N 0.041 120.309 120.200 0.114 0.000 3.170 114 E HA -0.308 4.039 4.350 -0.005 0.000 0.284 114 E C 1.235 177.872 176.600 0.062 0.000 0.967 114 E CA 0.852 57.342 56.400 0.150 0.000 0.919 114 E CB -1.420 28.412 29.700 0.221 0.000 1.469 114 E HN 0.909 nan 8.360 nan 0.000 0.444 115 R N 0.494 120.966 120.500 -0.047 0.000 2.189 115 R HA -0.120 4.217 4.340 -0.005 0.000 0.223 115 R C 1.320 177.657 176.300 0.062 0.000 1.092 115 R CA 1.587 57.638 56.100 -0.083 0.000 0.989 115 R CB -0.159 30.008 30.300 -0.221 0.000 0.876 115 R HN 0.303 nan 8.270 nan 0.000 0.457 116 H N 0.391 119.601 119.070 0.233 0.000 2.539 116 H HA 0.216 4.769 4.556 -0.004 0.000 0.269 116 H C 0.054 175.526 175.328 0.239 0.000 0.980 116 H CA -0.164 56.079 56.048 0.325 0.000 1.152 116 H CB 0.252 30.146 29.762 0.220 0.000 1.407 116 H HN -0.049 nan 8.280 nan 0.000 0.564 117 V N 3.124 123.150 119.914 0.187 0.000 2.485 117 V HA -0.037 4.080 4.120 -0.005 0.000 0.287 117 V C 0.846 176.695 176.094 -0.408 0.000 1.022 117 V CA -0.063 62.179 62.300 -0.096 0.000 1.067 117 V CB 0.489 32.169 31.823 -0.238 0.000 0.967 117 V HN 0.157 nan 8.190 nan 0.000 0.479 118 L N 8.178 129.070 121.223 -0.551 0.000 2.426 118 L HA 0.206 4.543 4.340 -0.005 0.000 0.271 118 L C -1.084 175.309 176.870 -0.794 0.000 1.169 118 L CA -1.390 52.903 54.840 -0.912 0.000 0.836 118 L CB 0.587 42.224 42.059 -0.703 0.000 1.112 118 L HN 0.436 nan 8.230 nan 0.000 0.465 119 P HA -0.141 nan 4.420 nan 0.000 0.216 119 P C 1.418 178.161 177.300 -0.928 0.000 1.150 119 P CA 1.299 63.873 63.100 -0.877 0.000 0.837 119 P CB 0.137 31.497 31.700 -0.566 0.000 0.786 120 G N -0.316 108.177 108.800 -0.512 0.000 2.422 120 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.218 120 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.218 120 G C 1.634 176.407 174.900 -0.212 0.000 1.146 120 G CA 0.599 45.553 45.100 -0.243 0.000 0.769 120 G HN 0.172 nan 8.290 nan 0.000 0.547 121 V N 0.461 120.196 119.914 -0.299 0.000 2.307 121 V HA -0.118 3.999 4.120 -0.005 0.000 0.245 121 V C 2.748 178.739 176.094 -0.173 0.000 1.045 121 V CA 2.002 64.180 62.300 -0.203 0.000 1.024 121 V CB -0.468 31.225 31.823 -0.216 0.000 0.651 121 V HN 0.384 nan 8.190 nan 0.000 0.449 122 R N -0.324 119.930 120.500 -0.411 0.000 2.103 122 R HA -0.187 4.150 4.340 -0.005 0.000 0.242 122 R C 2.295 178.590 176.300 -0.008 0.000 1.142 122 R CA 2.117 57.975 56.100 -0.404 0.000 0.960 122 R CB -0.374 29.515 30.300 -0.685 0.000 0.858 122 R HN 0.537 nan 8.270 nan 0.000 0.439 123 F N -0.142 119.829 119.950 0.035 0.000 2.186 123 F HA -0.072 4.452 4.527 -0.005 0.000 0.299 123 F C 2.587 178.451 175.800 0.107 0.000 1.090 123 F CA 0.274 58.326 58.000 0.086 0.000 1.307 123 F CB -0.176 38.862 39.000 0.064 0.000 1.019 123 F HN 0.209 nan 8.300 nan 0.000 0.489 124 A N 0.130 123.093 122.820 0.238 0.000 1.872 124 A HA -0.084 4.233 4.320 -0.005 0.000 0.214 124 A C 2.258 179.961 177.584 0.199 0.000 1.187 124 A CA 1.422 53.557 52.037 0.164 0.000 0.614 124 A CB -1.087 17.955 19.000 0.069 0.000 0.826 124 A HN 0.143 nan 8.150 nan 0.000 0.442 125 V N 0.845 120.909 119.914 0.251 0.000 2.343 125 V HA -0.240 3.877 4.120 -0.005 0.000 0.247 125 V C 2.059 178.354 176.094 0.336 0.000 1.051 125 V CA 2.337 64.846 62.300 0.349 0.000 1.036 125 V CB -0.841 31.252 31.823 0.449 0.000 0.654 125 V HN 0.483 nan 8.190 nan 0.000 0.451 126 D N 0.435 121.042 120.400 0.344 0.000 2.178 126 D HA -0.072 4.565 4.640 -0.005 0.000 0.202 126 D C 2.206 178.687 176.300 0.303 0.000 0.974 126 D CA 1.419 55.601 54.000 0.305 0.000 0.841 126 D CB -0.350 40.647 40.800 0.328 0.000 0.953 126 D HN 0.432 nan 8.370 nan 0.000 0.478 127 A N 0.185 123.204 122.820 0.332 0.000 1.978 127 A HA -0.241 4.076 4.320 -0.005 0.000 0.220 127 A C 2.100 180.023 177.584 0.565 0.000 1.170 127 A CA 1.033 53.307 52.037 0.396 0.000 0.636 127 A CB -0.836 18.396 19.000 0.387 0.000 0.810 127 A HN 0.256 nan 8.150 nan 0.000 0.448 128 Y N -0.050 120.431 120.300 0.302 0.000 2.163 128 Y HA -0.125 4.423 4.550 -0.005 0.000 0.288 128 Y C 2.052 178.136 175.900 0.305 0.000 1.136 128 Y CA 1.417 59.705 58.100 0.313 0.000 1.147 128 Y CB -0.761 37.800 38.460 0.168 0.000 0.987 128 Y HN 0.269 nan 8.280 nan 0.000 0.509 129 L N 1.054 122.411 121.223 0.223 0.000 2.046 129 L HA -0.187 4.150 4.340 -0.005 0.000 0.208 129 L C 1.819 178.759 176.870 0.117 0.000 1.077 129 L CA 1.926 56.796 54.840 0.050 0.000 0.747 129 L CB -1.096 40.980 42.059 0.028 0.000 0.896 129 L HN 0.145 nan 8.230 nan 0.000 0.432 130 N N -0.907 117.913 118.700 0.200 0.000 2.270 130 N HA -0.190 4.547 4.740 -0.005 0.000 0.181 130 N C 1.824 177.440 175.510 0.177 0.000 1.016 130 N CA 1.409 54.557 53.050 0.162 0.000 0.870 130 N CB -0.467 38.119 38.487 0.164 0.000 0.979 130 N HN 0.426 nan 8.380 nan 0.000 0.431 131 F N 2.151 122.196 119.950 0.158 0.000 2.095 131 F HA -0.146 4.378 4.527 -0.005 0.000 0.298 131 F C 2.244 178.089 175.800 0.074 0.000 1.104 131 F CA 1.509 59.572 58.000 0.105 0.000 1.232 131 F CB -0.401 38.716 39.000 0.196 0.000 0.987 131 F HN 0.026 nan 8.300 nan 0.000 0.475 132 A N 0.364 123.246 122.820 0.103 0.000 1.972 132 A HA -0.171 4.146 4.320 -0.005 0.000 0.219 132 A C 2.296 179.803 177.584 -0.129 0.000 1.169 132 A CA 1.598 53.593 52.037 -0.070 0.000 0.635 132 A CB -0.678 18.297 19.000 -0.042 0.000 0.810 132 A HN 0.492 nan 8.150 nan 0.000 0.446 133 R N -1.163 119.290 120.500 -0.079 0.000 2.115 133 R HA 0.021 4.358 4.340 -0.005 0.000 0.226 133 R C 2.086 178.322 176.300 -0.106 0.000 1.100 133 R CA 1.123 57.179 56.100 -0.072 0.000 0.980 133 R CB -0.088 30.195 30.300 -0.029 0.000 0.875 133 R HN 0.374 nan 8.270 nan 0.000 0.445 134 R N -0.236 120.172 120.500 -0.152 0.000 2.195 134 R HA 0.262 4.599 4.340 -0.005 0.000 0.197 134 R C 0.672 176.826 176.300 -0.243 0.000 0.990 134 R CA 0.327 56.332 56.100 -0.159 0.000 1.048 134 R CB 0.257 30.489 30.300 -0.114 0.000 0.997 134 R HN 0.033 nan 8.270 nan 0.000 0.502 135 A N 1.763 124.310 122.820 -0.455 0.000 2.386 135 A HA 0.232 4.549 4.320 -0.005 0.000 0.248 135 A C 0.839 178.221 177.584 -0.337 0.000 1.082 135 A CA -0.449 51.268 52.037 -0.533 0.000 0.789 135 A CB 0.154 18.429 19.000 -1.208 0.000 1.025 135 A HN 0.538 nan 8.150 nan 0.000 0.490 136 C N 2.534 121.676 119.300 -0.264 0.000 2.702 136 C HA 0.146 4.603 4.460 -0.005 0.000 0.411 136 C C 1.616 176.428 174.990 -0.296 0.000 1.286 136 C CA -0.160 58.718 59.018 -0.234 0.000 1.979 136 C CB -0.700 26.880 27.740 -0.267 0.000 2.728 136 C HN 1.021 nan 8.230 nan 0.000 0.652 137 W N 1.836 122.967 121.300 -0.283 0.000 2.374 137 W HA -0.088 4.569 4.660 -0.005 0.000 0.288 137 W C 1.536 177.815 176.519 -0.399 0.000 1.218 137 W CA 1.315 58.457 57.345 -0.339 0.000 1.245 137 W CB -1.155 28.110 29.460 -0.326 0.000 1.126 137 W HN 0.780 nan 8.180 nan 0.000 0.545 138 Q N 1.212 120.234 119.800 -1.296 0.000 2.050 138 Q HA -0.171 4.166 4.340 -0.005 0.000 0.202 138 Q C 2.203 177.804 176.000 -0.666 0.000 0.980 138 Q CA 2.561 57.549 55.803 -1.358 0.000 0.840 138 Q CB -0.604 26.912 28.738 -2.036 0.000 0.898 138 Q HN 0.425 nan 8.270 nan 0.000 0.424 139 E N -0.087 119.811 120.200 -0.503 0.000 2.106 139 E HA -0.148 4.199 4.350 -0.005 0.000 0.192 139 E C 1.898 178.565 176.600 0.111 0.000 0.984 139 E CA 0.874 57.210 56.400 -0.107 0.000 0.806 139 E CB -0.128 29.569 29.700 -0.005 0.000 0.750 139 E HN 0.389 nan 8.360 nan 0.000 0.458 140 A N 1.325 124.141 122.820 -0.007 0.000 1.897 140 A HA -0.015 4.302 4.320 -0.005 0.000 0.215 140 A C 2.356 180.028 177.584 0.147 0.000 1.181 140 A CA 1.402 53.534 52.037 0.159 0.000 0.620 140 A CB -0.451 18.515 19.000 -0.057 0.000 0.821 140 A HN 0.278 nan 8.150 nan 0.000 0.443 141 A N -0.977 121.799 122.820 -0.074 0.000 1.933 141 A HA -0.161 4.156 4.320 -0.005 0.000 0.218 141 A C 2.227 179.899 177.584 0.146 0.000 1.175 141 A CA 1.637 53.588 52.037 -0.143 0.000 0.628 141 A CB -1.225 17.413 19.000 -0.604 0.000 0.814 141 A HN 0.583 nan 8.150 nan 0.000 0.444 142 C N 0.343 119.690 119.300 0.079 0.000 2.432 142 C HA -0.060 4.397 4.460 -0.005 0.000 0.280 142 C C 3.229 178.322 174.990 0.172 0.000 1.353 142 C CA 1.202 60.293 59.018 0.121 0.000 1.766 142 C CB -1.285 26.511 27.740 0.094 0.000 1.924 142 C HN 0.798 nan 8.230 nan 0.000 0.509 143 S N 1.563 117.408 115.700 0.242 0.000 2.469 143 S HA -0.133 4.334 4.470 -0.005 0.000 0.238 143 S C 1.643 176.385 174.600 0.238 0.000 0.998 143 S CA 1.465 59.812 58.200 0.245 0.000 0.957 143 S CB -0.691 62.713 63.200 0.339 0.000 0.764 143 S HN 0.775 nan 8.310 nan 0.000 0.514 144 S N 2.281 118.162 115.700 0.302 0.000 2.555 144 S HA 0.037 4.504 4.470 -0.005 0.000 0.230 144 S C 1.648 176.307 174.600 0.100 0.000 0.978 144 S CA 0.508 58.866 58.200 0.264 0.000 0.934 144 S CB -0.877 62.515 63.200 0.321 0.000 0.766 144 S HN 0.685 nan 8.310 nan 0.000 0.533 145 L N 1.652 122.897 121.223 0.036 0.000 2.549 145 L HA 0.123 4.460 4.340 -0.005 0.000 0.229 145 L C 2.015 178.648 176.870 -0.394 0.000 1.158 145 L CA 1.503 56.269 54.840 -0.124 0.000 0.842 145 L CB -2.124 39.867 42.059 -0.113 0.000 0.952 145 L HN 0.390 nan 8.230 nan 0.000 0.452 146 T N -4.029 110.331 114.554 -0.323 0.000 2.977 146 T HA -0.135 4.212 4.350 -0.005 0.000 0.271 146 T C 1.567 175.983 174.700 -0.474 0.000 1.105 146 T CA 1.248 63.026 62.100 -0.536 0.000 1.116 146 T CB -0.588 68.285 68.868 0.010 0.000 0.878 146 T HN 0.597 nan 8.240 nan 0.000 0.509 147 E N 0.766 120.843 120.200 -0.205 0.000 2.204 147 E HA -0.017 4.330 4.350 -0.005 0.000 0.195 147 E C 1.894 178.398 176.600 -0.160 0.000 0.990 147 E CA 0.713 57.072 56.400 -0.069 0.000 0.821 147 E CB -0.327 29.382 29.700 0.016 0.000 0.750 147 E HN 0.572 nan 8.360 nan 0.000 0.477 148 L N -0.241 120.784 121.223 -0.330 0.000 2.265 148 L HA -0.133 4.204 4.340 -0.005 0.000 0.215 148 L C 1.724 178.488 176.870 -0.177 0.000 1.117 148 L CA 0.891 55.567 54.840 -0.274 0.000 0.782 148 L CB -0.296 41.558 42.059 -0.342 0.000 0.914 148 L HN 0.193 nan 8.230 nan 0.000 0.441 149 F N 0.206 119.978 119.950 -0.296 0.000 2.743 149 F HA 0.178 4.702 4.527 -0.005 0.000 0.297 149 F C 1.667 177.311 175.800 -0.259 0.000 1.131 149 F CA -0.674 57.063 58.000 -0.439 0.000 1.426 149 F CB -0.057 38.330 39.000 -1.022 0.000 1.116 149 F HN -0.044 nan 8.300 nan 0.000 0.583 150 A N 2.001 124.867 122.820 0.076 0.000 2.520 150 A HA 0.227 4.544 4.320 -0.005 0.000 0.245 150 A C -1.742 175.966 177.584 0.206 0.000 1.072 150 A CA -1.177 51.040 52.037 0.301 0.000 0.761 150 A CB -0.350 18.824 19.000 0.291 0.000 1.004 150 A HN -0.032 nan 8.150 nan 0.000 0.499 151 P HA 0.045 nan 4.420 nan 0.000 0.291 151 P C 0.167 177.550 177.300 0.137 0.000 1.287 151 P CA -0.176 63.026 63.100 0.169 0.000 0.767 151 P CB 0.257 32.064 31.700 0.179 0.000 1.290 152 Q N 0.420 120.288 119.800 0.114 0.000 2.434 152 Q HA 0.021 4.357 4.340 -0.005 0.000 0.163 152 Q C -0.066 175.974 176.000 0.065 0.000 0.954 152 Q CA 0.363 56.212 55.803 0.076 0.000 0.985 152 Q CB -2.422 26.360 28.738 0.072 0.000 1.631 152 Q HN 0.216 nan 8.270 nan 0.000 0.390 153 I N 0.343 120.935 120.570 0.035 0.000 3.906 153 I HA -0.436 3.731 4.170 -0.005 0.000 0.126 153 I C -0.221 175.871 176.117 -0.042 0.000 1.081 153 I CA 1.130 62.378 61.300 -0.086 0.000 2.733 153 I CB -2.304 35.608 38.000 -0.147 0.000 1.518 153 I HN 0.730 nan 8.210 nan 0.000 0.341 154 H N -1.590 117.494 119.070 0.023 0.000 2.886 154 H HA -0.196 4.357 4.556 -0.004 0.000 0.294 154 H C 0.547 175.869 175.328 -0.011 0.000 1.246 154 H CA 0.764 56.816 56.048 0.008 0.000 1.142 154 H CB -0.842 28.895 29.762 -0.041 0.000 1.358 154 H HN 0.840 nan 8.280 nan 0.000 0.406 155 Q N 1.357 121.230 119.800 0.122 0.000 2.289 155 Q HA 0.551 4.888 4.340 -0.005 0.000 0.270 155 Q C -1.135 174.913 176.000 0.081 0.000 1.038 155 Q CA -0.214 55.634 55.803 0.075 0.000 0.812 155 Q CB 2.337 31.094 28.738 0.030 0.000 1.300 155 Q HN 0.303 nan 8.270 nan 0.000 0.427 156 S N 2.454 118.198 115.700 0.074 0.000 2.596 156 S HA 0.569 5.036 4.470 -0.005 0.000 0.270 156 S C -1.028 173.598 174.600 0.044 0.000 1.155 156 S CA -1.137 57.102 58.200 0.066 0.000 0.827 156 S CB 1.356 64.607 63.200 0.086 0.000 1.130 156 S HN 0.722 nan 8.310 nan 0.000 0.467 157 R N 1.685 122.205 120.500 0.033 0.000 2.446 157 R HA 0.213 4.550 4.340 -0.005 0.000 0.325 157 R C 0.764 177.065 176.300 0.002 0.000 0.997 157 R CA 0.020 56.131 56.100 0.018 0.000 1.010 157 R CB -0.526 29.784 30.300 0.017 0.000 0.946 157 R HN 0.696 nan 8.270 nan 0.000 0.422 158 L N 0.161 121.381 121.223 -0.004 0.000 4.947 158 L HA -0.354 3.983 4.340 -0.005 0.000 0.453 158 L C 0.001 176.825 176.870 -0.077 0.000 0.993 158 L CA 1.305 56.126 54.840 -0.031 0.000 0.831 158 L CB -1.057 40.974 42.059 -0.046 0.000 1.437 158 L HN 0.678 nan 8.230 nan 0.000 1.039 159 D N 0.953 121.312 120.400 -0.069 0.000 2.358 159 D HA 0.397 5.034 4.640 -0.005 0.000 0.258 159 D C 0.595 176.834 176.300 -0.101 0.000 1.223 159 D CA 0.929 54.851 54.000 -0.129 0.000 0.886 159 D CB 1.080 41.841 40.800 -0.065 0.000 1.120 159 D HN 0.453 nan 8.370 nan 0.000 0.482 160 S N 0.967 116.566 115.700 -0.169 0.000 2.806 160 S HA 0.173 4.640 4.470 -0.005 0.000 0.294 160 S C -0.182 174.453 174.600 0.058 0.000 1.239 160 S CA -0.788 57.423 58.200 0.019 0.000 1.052 160 S CB 0.185 63.436 63.200 0.085 0.000 1.332 160 S HN 0.347 nan 8.310 nan 0.000 0.516 161 W N 1.724 122.921 121.300 -0.172 0.000 2.494 161 W HA 0.330 4.988 4.660 -0.003 0.000 0.286 161 W C -1.511 174.806 176.519 -0.337 0.000 1.218 161 W CA 0.960 58.210 57.345 -0.158 0.000 1.313 161 W CB -2.075 27.303 29.460 -0.138 0.000 1.105 161 W HN 0.533 nan 8.180 nan 0.000 0.561 162 P HA -0.185 nan 4.420 nan 0.000 0.219 162 P C 1.386 178.540 177.300 -0.244 0.000 1.150 162 P CA 1.988 64.928 63.100 -0.266 0.000 0.814 162 P CB -0.185 31.399 31.700 -0.192 0.000 0.787 163 Q N -0.996 118.632 119.800 -0.287 0.000 2.245 163 Q HA -0.135 4.202 4.340 -0.005 0.000 0.201 163 Q C 1.573 177.378 176.000 -0.324 0.000 0.955 163 Q CA 1.377 57.000 55.803 -0.301 0.000 0.870 163 Q CB -0.724 27.809 28.738 -0.341 0.000 0.945 163 Q HN 0.341 nan 8.270 nan 0.000 0.461 164 H N -1.523 117.273 119.070 -0.458 0.000 2.520 164 H HA 0.101 4.653 4.556 -0.005 0.000 0.279 164 H C -0.231 174.601 175.328 -0.827 0.000 0.990 164 H CA 0.352 55.953 56.048 -0.744 0.000 1.288 164 H CB 0.536 29.591 29.762 -1.179 0.000 1.446 164 H HN 0.239 nan 8.280 nan 0.000 0.538 165 Y N -0.449 119.681 120.300 -0.283 0.000 2.584 165 Y HA 0.235 4.783 4.550 -0.004 0.000 0.358 165 Y C -2.159 173.271 175.900 -0.784 0.000 1.028 165 Y CA -2.243 55.448 58.100 -0.682 0.000 1.148 165 Y CB 1.126 38.959 38.460 -1.044 0.000 1.126 165 Y HN 0.094 nan 8.280 nan 0.000 0.658 166 P HA -0.145 nan 4.420 nan 0.000 0.226 166 P C 1.328 178.555 177.300 -0.121 0.000 1.153 166 P CA 1.155 64.151 63.100 -0.173 0.000 0.777 166 P CB -0.028 31.648 31.700 -0.040 0.000 0.794 167 W N -0.847 120.463 121.300 0.016 0.000 2.848 167 W HA 0.111 4.767 4.660 -0.008 0.000 0.241 167 W C 0.048 176.570 176.519 0.006 0.000 1.289 167 W CA -0.285 57.064 57.345 0.006 0.000 1.396 167 W CB -1.337 28.122 29.460 -0.002 0.000 1.138 167 W HN -0.105 nan 8.180 nan 0.000 0.677 168 I N 2.849 123.152 120.570 -0.446 0.000 2.496 168 I HA 0.045 4.212 4.170 -0.005 0.000 0.285 168 I C 0.601 176.670 176.117 -0.080 0.000 1.080 168 I CA -0.042 61.073 61.300 -0.308 0.000 1.404 168 I CB 0.691 38.381 38.000 -0.517 0.000 1.403 168 I HN -0.300 nan 8.210 nan 0.000 0.539 169 K N 4.748 125.171 120.400 0.038 0.000 2.368 169 K HA -0.004 4.313 4.320 -0.005 0.000 0.282 169 K C 0.786 177.459 176.600 0.122 0.000 1.035 169 K CA -0.071 56.264 56.287 0.080 0.000 0.973 169 K CB 0.906 33.466 32.500 0.100 0.000 0.957 169 K HN 0.431 nan 8.250 nan 0.000 0.474 170 E N 3.161 123.431 120.200 0.115 0.000 2.208 170 E HA -0.168 4.179 4.350 -0.005 0.000 0.193 170 E C 0.860 177.613 176.600 0.254 0.000 0.988 170 E CA 1.450 57.961 56.400 0.185 0.000 0.828 170 E CB 0.252 30.018 29.700 0.110 0.000 0.763 170 E HN 0.528 nan 8.360 nan 0.000 0.478 171 E N -0.267 120.050 120.200 0.196 0.000 2.015 171 E HA -0.120 4.227 4.350 -0.005 0.000 0.191 171 E C 2.128 178.910 176.600 0.304 0.000 0.991 171 E CA 1.152 57.689 56.400 0.229 0.000 0.802 171 E CB -0.615 29.176 29.700 0.152 0.000 0.759 171 E HN 0.435 nan 8.360 nan 0.000 0.447 172 G N 0.646 109.583 108.800 0.227 0.000 2.469 172 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.219 172 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.219 172 G C 1.515 176.592 174.900 0.294 0.000 1.150 172 G CA 1.140 46.369 45.100 0.215 0.000 0.763 172 G HN 0.303 nan 8.290 nan 0.000 0.561 173 Y N 0.579 120.987 120.300 0.179 0.000 2.200 173 Y HA 0.020 4.567 4.550 -0.004 0.000 0.290 173 Y C 2.233 178.274 175.900 0.235 0.000 1.137 173 Y CA 1.422 59.623 58.100 0.169 0.000 1.163 173 Y CB -0.461 38.073 38.460 0.124 0.000 0.988 173 Y HN 0.185 nan 8.280 nan 0.000 0.518 174 F N -0.411 119.534 119.950 -0.007 0.000 2.163 174 F HA -0.161 4.363 4.527 -0.006 0.000 0.297 174 F C 2.195 177.964 175.800 -0.052 0.000 1.094 174 F CA 1.593 59.523 58.000 -0.116 0.000 1.290 174 F CB -1.181 37.822 39.000 0.007 0.000 1.017 174 F HN 0.152 nan 8.300 nan 0.000 0.483 175 Y N 0.039 120.240 120.300 -0.165 0.000 2.114 175 Y HA -0.324 4.223 4.550 -0.005 0.000 0.282 175 Y C 2.319 178.048 175.900 -0.285 0.000 1.165 175 Y CA 2.263 60.196 58.100 -0.279 0.000 1.148 175 Y CB -0.950 37.494 38.460 -0.027 0.000 0.972 175 Y HN 0.243 nan 8.280 nan 0.000 0.504 176 F N 0.960 120.827 119.950 -0.138 0.000 2.069 176 F HA -0.247 4.277 4.527 -0.005 0.000 0.298 176 F C 2.349 177.886 175.800 -0.438 0.000 1.113 176 F CA 2.216 60.052 58.000 -0.273 0.000 1.214 176 F CB -0.535 38.315 39.000 -0.249 0.000 0.978 176 F HN -0.088 nan 8.300 nan 0.000 0.474 177 R N 0.082 120.268 120.500 -0.523 0.000 2.081 177 R HA -0.138 4.199 4.340 -0.005 0.000 0.235 177 R C 2.618 178.545 176.300 -0.622 0.000 1.131 177 R CA 1.671 57.406 56.100 -0.609 0.000 0.960 177 R CB -0.729 29.290 30.300 -0.469 0.000 0.856 177 R HN 0.499 nan 8.270 nan 0.000 0.436 178 S N 0.503 115.769 115.700 -0.724 0.000 2.357 178 S HA -0.082 4.385 4.470 -0.005 0.000 0.221 178 S C 2.103 176.333 174.600 -0.616 0.000 1.031 178 S CA 0.513 58.305 58.200 -0.680 0.000 0.982 178 S CB -0.097 62.552 63.200 -0.919 0.000 0.853 178 S HN 0.052 nan 8.310 nan 0.000 0.458 179 R N 1.442 121.491 120.500 -0.751 0.000 2.120 179 R HA 0.207 4.544 4.340 -0.005 0.000 0.234 179 R C 2.141 178.155 176.300 -0.478 0.000 1.123 179 R CA 1.201 56.908 56.100 -0.654 0.000 0.975 179 R CB -1.413 28.400 30.300 -0.813 0.000 0.866 179 R HN 0.590 nan 8.270 nan 0.000 0.446 180 L N 0.212 121.103 121.223 -0.554 0.000 2.179 180 L HA -0.074 4.263 4.340 -0.005 0.000 0.208 180 L C 2.048 178.697 176.870 -0.368 0.000 1.096 180 L CA 1.289 55.844 54.840 -0.476 0.000 0.779 180 L CB -0.460 41.204 42.059 -0.659 0.000 0.922 180 L HN 0.232 nan 8.230 nan 0.000 0.443 181 S N -0.878 114.599 115.700 -0.372 0.000 2.469 181 S HA -0.232 4.235 4.470 -0.005 0.000 0.238 181 S C 1.552 176.025 174.600 -0.212 0.000 0.998 181 S CA 0.841 58.879 58.200 -0.271 0.000 0.957 181 S CB -0.297 62.749 63.200 -0.257 0.000 0.764 181 S HN 0.494 nan 8.310 nan 0.000 0.514 182 Q N 1.041 120.707 119.800 -0.223 0.000 2.247 182 Q HA 0.507 4.844 4.340 -0.005 0.000 0.205 182 Q C 0.424 176.338 176.000 -0.144 0.000 0.896 182 Q CA -0.007 55.693 55.803 -0.171 0.000 0.950 182 Q CB 0.355 28.986 28.738 -0.178 0.000 1.054 182 Q HN 0.691 nan 8.270 nan 0.000 0.482 183 A N 0.501 123.230 122.820 -0.152 0.000 2.407 183 A HA 0.123 4.439 4.320 -0.005 0.000 0.248 183 A C 0.155 177.680 177.584 -0.099 0.000 1.082 183 A CA -0.153 51.806 52.037 -0.129 0.000 0.785 183 A CB 0.273 19.190 19.000 -0.139 0.000 1.020 183 A HN 0.434 nan 8.150 nan 0.000 0.489 184 N N -0.384 118.266 118.700 -0.083 0.000 2.220 184 N HA 0.057 4.794 4.740 -0.005 0.000 0.195 184 N C 0.411 175.878 175.510 -0.071 0.000 1.123 184 N CA -0.214 52.795 53.050 -0.068 0.000 0.874 184 N CB 0.224 38.679 38.487 -0.054 0.000 0.995 184 N HN 0.790 nan 8.380 nan 0.000 0.498 185 R N 1.172 121.622 120.500 -0.083 0.000 2.679 185 R HA 0.063 4.400 4.340 -0.005 0.000 0.268 185 R C -0.745 175.505 176.300 -0.084 0.000 1.044 185 R CA -0.081 55.957 56.100 -0.103 0.000 1.105 185 R CB 0.355 30.572 30.300 -0.138 0.000 0.989 185 R HN -0.110 nan 8.270 nan 0.000 0.447 186 D N 3.260 123.613 120.400 -0.078 0.000 2.441 186 D HA 0.005 4.642 4.640 -0.005 0.000 0.221 186 D C 0.654 176.950 176.300 -0.007 0.000 1.156 186 D CA -0.417 53.557 54.000 -0.042 0.000 0.896 186 D CB 1.458 42.225 40.800 -0.055 0.000 1.028 186 D HN 0.420 nan 8.370 nan 0.000 0.509 187 V N 3.880 123.783 119.914 -0.018 0.000 2.759 187 V HA -0.105 4.012 4.120 -0.005 0.000 0.256 187 V C 1.578 177.682 176.094 0.017 0.000 1.080 187 V CA 1.634 63.926 62.300 -0.014 0.000 1.101 187 V CB -0.258 31.548 31.823 -0.029 0.000 0.698 187 V HN 0.534 nan 8.190 nan 0.000 0.477 188 E N -1.208 119.014 120.200 0.037 0.000 2.427 188 E HA -0.148 4.199 4.350 -0.005 0.000 0.196 188 E C 1.807 178.503 176.600 0.158 0.000 1.028 188 E CA 0.596 57.033 56.400 0.062 0.000 0.864 188 E CB -0.169 29.556 29.700 0.042 0.000 0.813 188 E HN 0.836 nan 8.360 nan 0.000 0.514 189 H N -0.211 118.907 119.070 0.080 0.000 2.319 189 H HA -0.128 4.425 4.556 -0.005 0.000 0.299 189 H C 2.179 177.639 175.328 0.220 0.000 1.092 189 H CA 1.144 57.293 56.048 0.169 0.000 1.302 189 H CB 0.067 29.969 29.762 0.233 0.000 1.373 189 H HN 0.236 nan 8.280 nan 0.000 0.497 190 G N 0.670 109.641 108.800 0.285 0.000 2.432 190 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.219 190 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.219 190 G C 1.670 176.649 174.900 0.132 0.000 1.135 190 G CA 0.859 46.075 45.100 0.194 0.000 0.767 190 G HN 0.397 nan 8.290 nan 0.000 0.550 191 L N 1.008 122.296 121.223 0.108 0.000 2.095 191 L HA 0.350 4.687 4.340 -0.005 0.000 0.204 191 L C 2.984 179.922 176.870 0.114 0.000 1.080 191 L CA 1.991 56.871 54.840 0.067 0.000 0.759 191 L CB -0.679 41.389 42.059 0.016 0.000 0.914 191 L HN 0.177 nan 8.230 nan 0.000 0.439 192 A N -0.212 122.700 122.820 0.152 0.000 1.902 192 A HA -0.164 4.153 4.320 -0.005 0.000 0.217 192 A C 2.242 179.944 177.584 0.196 0.000 1.181 192 A CA 2.053 54.193 52.037 0.172 0.000 0.623 192 A CB -0.976 18.137 19.000 0.189 0.000 0.818 192 A HN 0.512 nan 8.150 nan 0.000 0.443 193 L N -0.769 120.582 121.223 0.213 0.000 2.083 193 L HA -0.194 4.143 4.340 -0.005 0.000 0.209 193 L C 3.085 180.052 176.870 0.161 0.000 1.083 193 L CA 1.054 55.990 54.840 0.159 0.000 0.752 193 L CB -0.541 41.553 42.059 0.059 0.000 0.899 193 L HN 0.429 nan 8.230 nan 0.000 0.433 194 A N 0.242 123.170 122.820 0.179 0.000 1.902 194 A HA -0.235 4.082 4.320 -0.005 0.000 0.217 194 A C 2.322 180.125 177.584 0.365 0.000 1.181 194 A CA 1.838 54.047 52.037 0.288 0.000 0.623 194 A CB -0.363 18.793 19.000 0.259 0.000 0.818 194 A HN 0.330 nan 8.150 nan 0.000 0.443 195 K N -0.384 120.189 120.400 0.288 0.000 2.148 195 K HA 0.025 4.342 4.320 -0.005 0.000 0.204 195 K C 2.187 178.897 176.600 0.184 0.000 1.050 195 K CA 1.049 57.506 56.287 0.283 0.000 0.942 195 K CB -0.234 32.386 32.500 0.199 0.000 0.724 195 K HN 0.458 nan 8.250 nan 0.000 0.446 196 A N 0.219 123.140 122.820 0.168 0.000 1.878 196 A HA -0.125 4.192 4.320 -0.005 0.000 0.213 196 A C 2.028 179.680 177.584 0.112 0.000 1.192 196 A CA 0.879 52.993 52.037 0.128 0.000 0.619 196 A CB -0.595 18.490 19.000 0.142 0.000 0.837 196 A HN 0.363 nan 8.150 nan 0.000 0.446 197 Y N 0.358 120.658 120.300 0.001 0.000 2.220 197 Y HA -0.085 4.462 4.550 -0.005 0.000 0.291 197 Y C 1.011 176.867 175.900 -0.073 0.000 1.129 197 Y CA 0.573 58.636 58.100 -0.061 0.000 1.161 197 Y CB -0.415 37.971 38.460 -0.122 0.000 0.997 197 Y HN 0.253 nan 8.280 nan 0.000 0.522 198 C N 3.567 122.822 119.300 -0.076 0.000 2.262 198 C HA 0.170 4.627 4.460 -0.005 0.000 0.413 198 C C 0.428 175.205 174.990 -0.354 0.000 1.019 198 C CA -0.145 58.699 59.018 -0.289 0.000 1.320 198 C CB -1.899 25.689 27.740 -0.253 0.000 1.657 198 C HN 0.554 nan 8.230 nan 0.000 0.510 199 D N 0.199 120.412 120.400 -0.313 0.000 2.462 199 D HA 0.084 4.721 4.640 -0.005 0.000 0.221 199 D C 0.345 176.520 176.300 -0.209 0.000 1.173 199 D CA 0.096 53.964 54.000 -0.220 0.000 0.831 199 D CB 0.043 40.749 40.800 -0.155 0.000 1.001 199 D HN 0.540 nan 8.370 nan 0.000 0.499 200 S N -1.948 113.602 115.700 -0.250 0.000 2.588 200 S HA 0.677 5.144 4.470 -0.005 0.000 0.275 200 S C 1.095 175.568 174.600 -0.212 0.000 1.130 200 S CA -0.365 57.719 58.200 -0.194 0.000 0.855 200 S CB 1.702 64.800 63.200 -0.169 0.000 1.116 200 S HN 0.022 nan 8.310 nan 0.000 0.472 201 A N 1.175 123.905 122.820 -0.149 0.000 1.908 201 A HA -0.077 4.240 4.320 -0.005 0.000 0.218 201 A C 1.997 179.513 177.584 -0.114 0.000 1.181 201 A CA 1.661 53.623 52.037 -0.124 0.000 0.627 201 A CB -1.012 17.944 19.000 -0.074 0.000 0.818 201 A HN 0.891 nan 8.150 nan 0.000 0.445 202 E N -0.019 120.119 120.200 -0.103 0.000 2.051 202 E HA -0.193 4.154 4.350 -0.005 0.000 0.192 202 E C 2.043 178.589 176.600 -0.090 0.000 0.991 202 E CA 1.417 57.770 56.400 -0.079 0.000 0.799 202 E CB -0.253 29.403 29.700 -0.072 0.000 0.748 202 E HN 0.648 nan 8.360 nan 0.000 0.449 203 K N 0.683 120.994 120.400 -0.149 0.000 2.097 203 K HA -0.152 4.164 4.320 -0.005 0.000 0.206 203 K C 2.316 178.834 176.600 -0.137 0.000 1.049 203 K CA 1.039 57.233 56.287 -0.155 0.000 0.933 203 K CB -0.080 32.244 32.500 -0.293 0.000 0.717 203 K HN 0.129 nan 8.250 nan 0.000 0.442 204 Q N 0.489 120.128 119.800 -0.269 0.000 2.050 204 Q HA -0.110 4.227 4.340 -0.005 0.000 0.202 204 Q C 1.907 177.935 176.000 0.047 0.000 0.980 204 Q CA 1.156 56.749 55.803 -0.351 0.000 0.840 204 Q CB -0.047 28.326 28.738 -0.608 0.000 0.898 204 Q HN 0.297 nan 8.270 nan 0.000 0.424 205 N N 0.496 119.206 118.700 0.017 0.000 2.166 205 N HA -0.158 4.579 4.740 -0.005 0.000 0.186 205 N C 1.646 177.204 175.510 0.081 0.000 1.019 205 N CA 0.954 54.044 53.050 0.066 0.000 0.856 205 N CB -0.190 38.313 38.487 0.027 0.000 0.993 205 N HN 0.198 nan 8.380 nan 0.000 0.426 206 R N 0.273 120.809 120.500 0.060 0.000 2.075 206 R HA -0.040 4.297 4.340 -0.005 0.000 0.232 206 R C 2.073 178.447 176.300 0.124 0.000 1.126 206 R CA 1.090 57.234 56.100 0.074 0.000 0.963 206 R CB -0.133 30.202 30.300 0.059 0.000 0.858 206 R HN 0.041 nan 8.270 nan 0.000 0.435 207 M N 0.656 120.364 119.600 0.179 0.000 2.159 207 M HA -0.080 4.397 4.480 -0.005 0.000 0.263 207 M C 1.759 178.193 176.300 0.223 0.000 1.063 207 M CA 1.514 56.962 55.300 0.246 0.000 1.110 207 M CB -0.122 32.720 32.600 0.404 0.000 1.374 207 M HN 0.197 nan 8.290 nan 0.000 0.411 208 L N -0.659 120.702 121.223 0.231 0.000 2.083 208 L HA -0.187 4.150 4.340 -0.005 0.000 0.209 208 L C 2.356 179.303 176.870 0.128 0.000 1.083 208 L CA 1.453 56.400 54.840 0.179 0.000 0.752 208 L CB -0.647 41.523 42.059 0.185 0.000 0.899 208 L HN 0.302 nan 8.230 nan 0.000 0.433 209 E N 0.693 120.956 120.200 0.104 0.000 2.106 209 E HA -0.184 4.163 4.350 -0.005 0.000 0.192 209 E C 2.072 178.716 176.600 0.073 0.000 0.984 209 E CA 1.157 57.598 56.400 0.069 0.000 0.806 209 E CB -0.102 29.625 29.700 0.044 0.000 0.750 209 E HN 0.401 nan 8.360 nan 0.000 0.458 210 I N -0.090 120.525 120.570 0.075 0.000 2.252 210 I HA -0.208 3.959 4.170 -0.005 0.000 0.245 210 I C 2.103 178.296 176.117 0.127 0.000 1.102 210 I CA 0.495 61.825 61.300 0.050 0.000 1.385 210 I CB -0.139 37.905 38.000 0.074 0.000 1.064 210 I HN 0.216 nan 8.210 nan 0.000 0.414 211 L N 0.515 121.814 121.223 0.127 0.000 2.141 211 L HA -0.224 4.113 4.340 -0.005 0.000 0.209 211 L C 2.424 179.362 176.870 0.113 0.000 1.094 211 L CA 1.766 56.682 54.840 0.127 0.000 0.763 211 L CB -0.640 41.508 42.059 0.147 0.000 0.908 211 L HN 0.202 nan 8.230 nan 0.000 0.437 212 Q N -1.034 118.828 119.800 0.104 0.000 2.079 212 Q HA -0.256 4.081 4.340 -0.005 0.000 0.200 212 Q C 2.133 178.149 176.000 0.027 0.000 0.974 212 Q CA 2.109 57.943 55.803 0.052 0.000 0.840 212 Q CB -0.637 28.110 28.738 0.014 0.000 0.898 212 Q HN 0.535 nan 8.270 nan 0.000 0.430 213 F N 1.060 120.950 119.950 -0.099 0.000 2.091 213 F HA -0.222 4.302 4.527 -0.005 0.000 0.299 213 F C 1.944 177.657 175.800 -0.144 0.000 1.103 213 F CA 2.126 60.043 58.000 -0.138 0.000 1.228 213 F CB -0.391 38.473 39.000 -0.226 0.000 0.984 213 F HN 0.092 nan 8.300 nan 0.000 0.477 214 K N 0.808 120.976 120.400 -0.388 0.000 2.057 214 K HA -0.108 4.209 4.320 -0.005 0.000 0.207 214 K C 1.932 178.355 176.600 -0.296 0.000 1.049 214 K CA 1.952 57.930 56.287 -0.516 0.000 0.931 214 K CB -0.691 31.648 32.500 -0.268 0.000 0.714 214 K HN 0.492 nan 8.250 nan 0.000 0.440 215 L N 0.620 121.791 121.223 -0.088 0.000 2.131 215 L HA -0.169 4.168 4.340 -0.005 0.000 0.210 215 L C 1.714 178.580 176.870 -0.007 0.000 1.092 215 L CA 1.284 56.142 54.840 0.030 0.000 0.759 215 L CB -0.431 41.715 42.059 0.146 0.000 0.903 215 L HN 0.200 nan 8.230 nan 0.000 0.435 216 D N 0.062 120.404 120.400 -0.096 0.000 2.183 216 D HA -0.100 4.537 4.640 -0.005 0.000 0.203 216 D C 2.298 178.563 176.300 -0.058 0.000 0.969 216 D CA 1.005 54.969 54.000 -0.060 0.000 0.842 216 D CB -0.004 40.746 40.800 -0.083 0.000 0.957 216 D HN 0.279 nan 8.370 nan 0.000 0.484 217 I N 0.307 120.740 120.570 -0.229 0.000 2.127 217 I HA -0.278 3.889 4.170 -0.005 0.000 0.241 217 I C 2.042 178.083 176.117 -0.127 0.000 1.075 217 I CA 0.702 61.872 61.300 -0.217 0.000 1.334 217 I CB -0.074 37.685 38.000 -0.402 0.000 1.040 217 I HN 0.016 nan 8.210 nan 0.000 0.405 218 L N -0.317 120.813 121.223 -0.156 0.000 2.017 218 L HA -0.242 4.095 4.340 -0.005 0.000 0.208 218 L C 2.174 179.056 176.870 0.019 0.000 1.073 218 L CA 1.797 56.541 54.840 -0.161 0.000 0.745 218 L CB -1.343 40.522 42.059 -0.324 0.000 0.894 218 L HN 0.454 nan 8.230 nan 0.000 0.432 219 W N -0.415 120.853 121.300 -0.054 0.000 2.358 219 W HA -0.212 4.445 4.660 -0.006 0.000 0.303 219 W C 2.713 179.242 176.519 0.016 0.000 1.208 219 W CA 1.768 59.147 57.345 0.057 0.000 1.274 219 W CB -0.190 29.332 29.460 0.103 0.000 1.138 219 W HN 0.251 nan 8.180 nan 0.000 0.515 220 S N 0.151 115.978 115.700 0.212 0.000 2.428 220 S HA -0.161 4.306 4.470 -0.005 0.000 0.230 220 S C 1.915 176.505 174.600 -0.017 0.000 1.014 220 S CA 1.194 59.464 58.200 0.117 0.000 0.957 220 S CB -0.298 62.963 63.200 0.101 0.000 0.784 220 S HN 0.194 nan 8.310 nan 0.000 0.499 221 M N 0.574 120.133 119.600 -0.069 0.000 2.086 221 M HA -0.070 4.407 4.480 -0.005 0.000 0.261 221 M C 1.934 178.095 176.300 -0.232 0.000 1.067 221 M CA 1.490 56.711 55.300 -0.132 0.000 1.116 221 M CB -0.509 32.011 32.600 -0.134 0.000 1.348 221 M HN 0.342 nan 8.290 nan 0.000 0.407 222 L N -0.509 120.498 121.223 -0.359 0.000 2.217 222 L HA -0.187 4.150 4.340 -0.005 0.000 0.211 222 L C 1.854 178.417 176.870 -0.512 0.000 1.107 222 L CA 0.590 55.025 54.840 -0.674 0.000 0.783 222 L CB -0.769 40.547 42.059 -1.239 0.000 0.919 222 L HN 0.243 nan 8.230 nan 0.000 0.442 223 D N 0.652 120.931 120.400 -0.201 0.000 2.117 223 D HA -0.168 4.469 4.640 -0.005 0.000 0.197 223 D C 2.276 178.537 176.300 -0.064 0.000 0.987 223 D CA 1.596 55.614 54.000 0.031 0.000 0.829 223 D CB 0.009 40.892 40.800 0.139 0.000 0.961 223 D HN 0.312 nan 8.370 nan 0.000 0.460 224 A N 0.482 123.222 122.820 -0.133 0.000 1.930 224 A HA -0.134 4.183 4.320 -0.005 0.000 0.217 224 A C 2.264 179.681 177.584 -0.278 0.000 1.175 224 A CA 1.216 53.137 52.037 -0.193 0.000 0.627 224 A CB -0.484 18.387 19.000 -0.215 0.000 0.815 224 A HN 0.157 nan 8.150 nan 0.000 0.443 225 M N -1.054 118.362 119.600 -0.306 0.000 2.175 225 M HA -0.104 4.373 4.480 -0.005 0.000 0.264 225 M C 2.219 178.444 176.300 -0.125 0.000 1.063 225 M CA 1.751 56.863 55.300 -0.313 0.000 1.119 225 M CB -0.618 31.690 32.600 -0.487 0.000 1.377 225 M HN 0.401 nan 8.290 nan 0.000 0.415 226 T N 0.647 115.174 114.554 -0.046 0.000 2.684 226 T HA -0.198 4.149 4.350 -0.005 0.000 0.267 226 T C 1.692 176.431 174.700 0.065 0.000 1.036 226 T CA 1.538 63.769 62.100 0.219 0.000 1.148 226 T CB -0.192 68.813 68.868 0.228 0.000 0.863 226 T HN 0.265 nan 8.240 nan 0.000 0.436 227 M N 0.910 120.484 119.600 -0.044 0.000 2.117 227 M HA 0.018 4.495 4.480 -0.005 0.000 0.262 227 M C 2.273 178.468 176.300 -0.174 0.000 1.065 227 M CA 1.509 56.753 55.300 -0.093 0.000 1.114 227 M CB -0.394 32.143 32.600 -0.105 0.000 1.361 227 M HN 0.264 nan 8.290 nan 0.000 0.408 228 A N -1.603 121.023 122.820 -0.324 0.000 1.874 228 A HA -0.103 4.214 4.320 -0.005 0.000 0.214 228 A C 1.619 179.000 177.584 -0.338 0.000 1.189 228 A CA 1.379 53.124 52.037 -0.487 0.000 0.615 228 A CB -0.802 17.601 19.000 -0.994 0.000 0.830 228 A HN 0.654 nan 8.150 nan 0.000 0.443 229 Y N -2.336 118.000 120.300 0.058 0.000 2.444 229 Y HA 0.454 5.001 4.550 -0.006 0.000 0.252 229 Y C 2.323 178.258 175.900 0.058 0.000 1.091 229 Y CA 0.220 58.366 58.100 0.077 0.000 1.276 229 Y CB 0.419 38.969 38.460 0.149 0.000 1.170 229 Y HN 0.309 nan 8.280 nan 0.000 0.517 230 A N -0.469 122.463 122.820 0.187 0.000 2.108 230 A HA 0.264 4.581 4.320 -0.005 0.000 0.206 230 A C 1.382 178.986 177.584 0.034 0.000 1.212 230 A CA 0.381 52.472 52.037 0.090 0.000 0.843 230 A CB -0.178 18.879 19.000 0.096 0.000 0.902 230 A HN 0.370 nan 8.150 nan 0.000 0.477 231 L N -0.936 120.294 121.223 0.011 0.000 2.693 231 L HA 0.178 4.515 4.340 -0.005 0.000 0.235 231 L C 0.133 176.954 176.870 -0.081 0.000 1.127 231 L CA 0.057 54.879 54.840 -0.030 0.000 0.914 231 L CB 0.049 42.089 42.059 -0.031 0.000 1.193 231 L HN 0.438 nan 8.230 nan 0.000 0.502 232 Q N 0.866 120.621 119.800 -0.076 0.000 2.475 232 Q HA -0.199 4.138 4.340 -0.005 0.000 0.280 232 Q C 0.101 175.931 176.000 -0.283 0.000 1.234 232 Q CA 0.567 56.305 55.803 -0.109 0.000 0.873 232 Q CB -1.053 27.642 28.738 -0.071 0.000 1.256 232 Q HN 0.470 nan 8.270 nan 0.000 0.475 233 R N 0.239 120.550 120.500 -0.316 0.000 2.886 233 R HA 0.232 4.569 4.340 -0.005 0.000 0.306 233 R C -2.384 173.788 176.300 -0.214 0.000 1.300 233 R CA -1.410 54.371 56.100 -0.532 0.000 1.441 233 R CB 0.781 30.853 30.300 -0.380 0.000 1.328 233 R HN 0.180 nan 8.270 nan 0.000 0.629 234 P HA 0.160 nan 4.420 nan 0.000 0.273 234 P C -2.581 174.759 177.300 0.067 0.000 1.250 234 P CA -1.493 61.576 63.100 -0.052 0.000 0.793 234 P CB -0.148 31.596 31.700 0.073 0.000 1.011 235 P HA -0.031 nan 4.420 nan 0.000 0.264 235 P C -0.469 176.809 177.300 -0.037 0.000 1.183 235 P CA 0.698 63.673 63.100 -0.208 0.000 0.763 235 P CB -0.506 31.046 31.700 -0.248 0.000 0.807 236 Y N -0.654 119.749 120.300 0.172 0.000 4.668 236 Y HA -0.324 4.224 4.550 -0.005 0.000 0.234 236 Y C 2.030 177.966 175.900 0.059 0.000 1.056 236 Y CA 0.714 58.867 58.100 0.088 0.000 2.025 236 Y CB -2.588 35.938 38.460 0.110 0.000 1.613 236 Y HN 0.648 nan 8.280 nan 0.000 0.653 237 H N -0.480 118.671 119.070 0.134 0.000 2.489 237 H HA -0.117 4.436 4.556 -0.004 0.000 0.293 237 H C 1.700 177.082 175.328 0.090 0.000 1.066 237 H CA 1.626 57.738 56.048 0.106 0.000 1.305 237 H CB -0.497 29.304 29.762 0.065 0.000 1.386 237 H HN 0.577 nan 8.280 nan 0.000 0.551 238 T N -0.268 114.002 114.554 -0.473 0.000 2.995 238 T HA -0.016 4.331 4.350 -0.005 0.000 0.269 238 T C 2.011 176.676 174.700 -0.059 0.000 1.091 238 T CA 1.177 63.127 62.100 -0.250 0.000 1.128 238 T CB -0.524 68.179 68.868 -0.275 0.000 0.891 238 T HN 0.407 nan 8.240 nan 0.000 0.492 239 V N -2.872 117.042 119.914 0.001 0.000 3.455 239 V HA 0.449 4.566 4.120 -0.005 0.000 0.250 239 V C 0.672 176.788 176.094 0.035 0.000 1.230 239 V CA 0.453 62.767 62.300 0.025 0.000 1.105 239 V CB 0.296 32.140 31.823 0.034 0.000 0.850 239 V HN 0.462 nan 8.190 nan 0.000 0.461 240 T N 0.883 115.479 114.554 0.069 0.000 2.853 240 T HA 0.353 4.700 4.350 -0.005 0.000 0.311 240 T C -0.528 174.227 174.700 0.092 0.000 1.307 240 T CA 0.249 62.385 62.100 0.060 0.000 1.019 240 T CB 2.025 70.915 68.868 0.036 0.000 1.264 240 T HN 0.557 nan 8.240 nan 0.000 0.497 241 D N 1.549 121.991 120.400 0.069 0.000 2.369 241 D HA 0.089 4.726 4.640 -0.005 0.000 0.211 241 D C 0.523 176.862 176.300 0.065 0.000 1.077 241 D CA -0.254 53.796 54.000 0.082 0.000 0.842 241 D CB 0.496 41.335 40.800 0.064 0.000 0.947 241 D HN 0.626 nan 8.370 nan 0.000 0.509 242 K N 0.529 120.947 120.400 0.029 0.000 2.132 242 K HA 0.593 4.910 4.320 -0.005 0.000 0.241 242 K C -0.365 176.190 176.600 -0.076 0.000 1.000 242 K CA -0.832 55.443 56.287 -0.019 0.000 0.911 242 K CB 1.524 33.997 32.500 -0.045 0.000 1.093 242 K HN -0.128 nan 8.250 nan 0.000 0.460 243 A N 0.375 123.056 122.820 -0.232 0.000 2.404 243 A HA 0.463 4.780 4.320 -0.005 0.000 0.273 243 A C 0.370 177.617 177.584 -0.563 0.000 1.144 243 A CA -0.092 51.550 52.037 -0.657 0.000 0.806 243 A CB -0.040 18.390 19.000 -0.951 0.000 1.080 243 A HN 0.836 nan 8.150 nan 0.000 0.509 244 A N 2.810 125.384 122.820 -0.409 0.000 2.571 244 A HA 0.454 4.771 4.320 -0.005 0.000 0.274 244 A C 0.186 177.730 177.584 -0.066 0.000 1.196 244 A CA -0.442 51.459 52.037 -0.228 0.000 0.957 244 A CB -0.369 18.541 19.000 -0.151 0.000 1.150 244 A HN 1.069 nan 8.150 nan 0.000 0.539 245 W N 1.211 122.622 121.300 0.186 0.000 2.161 245 W HA 0.519 5.175 4.660 -0.005 0.000 0.344 245 W C 0.486 177.087 176.519 0.136 0.000 1.262 245 W CA -0.590 56.890 57.345 0.225 0.000 1.270 245 W CB -0.103 29.445 29.460 0.147 0.000 1.126 245 W HN 0.395 nan 8.180 nan 0.000 0.598 246 H N 0.267 119.531 119.070 0.323 0.000 2.871 246 H HA 0.176 4.729 4.556 -0.005 0.000 0.355 246 H C 0.351 175.817 175.328 0.230 0.000 1.092 246 H CA 0.732 56.895 56.048 0.193 0.000 1.420 246 H CB 0.874 30.734 29.762 0.163 0.000 1.400 246 H HN 0.670 nan 8.280 nan 0.000 0.604 247 T N -0.387 114.177 114.554 0.017 0.000 3.337 247 T HA 0.189 4.536 4.350 -0.005 0.000 0.299 247 T C -0.047 174.656 174.700 0.005 0.000 0.998 247 T CA -0.063 62.020 62.100 -0.029 0.000 0.948 247 T CB -0.671 68.201 68.868 0.007 0.000 1.170 247 T HN 0.840 nan 8.240 nan 0.000 0.508 248 T N -0.339 114.253 114.554 0.063 0.000 2.861 248 T HA 0.551 4.898 4.350 -0.005 0.000 0.287 248 T C -0.415 174.391 174.700 0.178 0.000 1.003 248 T CA -1.061 61.114 62.100 0.124 0.000 0.977 248 T CB 1.711 70.660 68.868 0.135 0.000 0.996 248 T HN 0.174 nan 8.240 nan 0.000 0.448 249 R N 2.822 123.419 120.500 0.161 0.000 2.609 249 R HA 0.213 4.550 4.340 -0.005 0.000 0.271 249 R C 1.126 177.516 176.300 0.151 0.000 1.403 249 R CA -0.268 55.944 56.100 0.187 0.000 1.138 249 R CB -0.336 30.064 30.300 0.168 0.000 1.142 249 R HN 0.648 nan 8.270 nan 0.000 0.559 250 L N 1.717 123.042 121.223 0.170 0.000 2.081 250 L HA -0.224 4.113 4.340 -0.005 0.000 0.212 250 L C 2.229 179.147 176.870 0.079 0.000 1.080 250 L CA 1.371 56.276 54.840 0.108 0.000 0.754 250 L CB -0.414 41.703 42.059 0.097 0.000 0.893 250 L HN 0.435 nan 8.230 nan 0.000 0.433 251 V N -3.904 116.064 119.914 0.090 0.000 3.461 251 V HA 0.010 4.126 4.120 -0.005 0.000 0.267 251 V C 1.621 177.752 176.094 0.063 0.000 1.186 251 V CA 0.847 63.190 62.300 0.071 0.000 1.154 251 V CB -0.105 31.759 31.823 0.070 0.000 0.802 251 V HN 0.387 nan 8.190 nan 0.000 0.474 252 L N 0.615 121.877 121.223 0.065 0.000 2.878 252 L HA 0.471 4.808 4.340 -0.005 0.000 0.253 252 L C 0.636 177.533 176.870 0.044 0.000 1.135 252 L CA 0.191 55.060 54.840 0.048 0.000 0.943 252 L CB 0.403 42.487 42.059 0.042 0.000 1.307 252 L HN 0.611 nan 8.230 nan 0.000 0.545 253 E N -2.076 118.156 120.200 0.052 0.000 2.308 253 E HA 0.141 4.488 4.350 -0.005 0.000 0.275 253 E C -0.003 176.628 176.600 0.052 0.000 0.890 253 E CA -0.613 55.810 56.400 0.038 0.000 0.754 253 E CB 1.422 31.136 29.700 0.023 0.000 1.207 253 E HN 0.011 nan 8.360 nan 0.000 0.426 254 H N 2.044 121.088 119.070 -0.043 0.000 2.321 254 H HA -0.055 4.498 4.556 -0.005 0.000 0.300 254 H C 0.200 175.586 175.328 0.097 0.000 1.087 254 H CA 2.994 59.048 56.048 0.010 0.000 1.319 254 H CB 0.182 29.945 29.762 0.002 0.000 1.379 254 H HN 0.754 nan 8.280 nan 0.000 0.501 255 H N 0.000 119.124 119.070 0.091 0.000 2.539 255 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 255 H CA 0.000 56.076 56.048 0.047 0.000 1.023 255 H CB 0.000 29.796 29.762 0.057 0.000 1.292 255 H HN 0.000 nan 8.280 nan 0.000 0.496