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 1qi0_1_A DATA FIRST_RESID 4 DATA SEQUENCE SVVEEHGQLS ISNGELVNER GEQVQLKGMS SHGLQWYGQF VNYESMKWLR DATA SEQUENCE DDWGINVFRA AMYTSSGGYI DDPSVKEKVK EAVEAAIDLD IYVIIDWHIL DATA SEQUENCE SDNDPNIYKE EAKDFFDEMS ELYGDYPNVI YEIANEPNGS DVTWGNQIKP DATA SEQUENCE YAEEVIPIIR NNDPNNIIIV GTGTWSQDVH HAADNQLADP NVMYAFHFYA DATA SEQUENCE GTHGQNLRDQ VDYALDQGAA IFVSEWGTSA ATGDGGVFLD EAQVWIDFMD DATA SEQUENCE ERNLSWANWS LTHKDESSAA LMPGANPTGG WTEAELSPSG TFVREKIRES DATA SEQUENCE AS 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.581 174.600 -0.032 0.000 1.055 4 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 4 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 5 V N 2.595 122.505 119.914 -0.007 0.000 2.220 5 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 5 V C 2.307 178.435 176.094 0.056 0.000 1.056 5 V CA 2.651 64.993 62.300 0.070 0.000 1.016 5 V CB -0.914 30.957 31.823 0.080 0.000 0.639 5 V HN 0.483 nan 8.190 nan 0.000 0.446 6 V N -0.365 119.473 119.914 -0.126 0.000 2.427 6 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 6 V C 2.433 178.518 176.094 -0.015 0.000 1.051 6 V CA 2.121 64.318 62.300 -0.171 0.000 1.048 6 V CB -0.652 30.961 31.823 -0.350 0.000 0.666 6 V HN 0.677 nan 8.190 nan 0.000 0.456 7 E N 0.149 120.328 120.200 -0.034 0.000 2.153 7 E HA -0.291 4.058 4.350 -0.000 0.000 0.194 7 E C 2.237 178.815 176.600 -0.036 0.000 0.988 7 E CA 1.612 58.000 56.400 -0.020 0.000 0.811 7 E CB 0.023 29.708 29.700 -0.025 0.000 0.746 7 E HN 0.760 nan 8.360 nan 0.000 0.466 8 E N -0.811 119.334 120.200 -0.091 0.000 2.076 8 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 8 E C 1.808 178.269 176.600 -0.233 0.000 0.979 8 E CA 0.920 57.190 56.400 -0.217 0.000 0.807 8 E CB 0.098 29.559 29.700 -0.398 0.000 0.761 8 E HN 0.404 nan 8.360 nan 0.000 0.454 9 H N -0.718 118.419 119.070 0.111 0.000 2.553 9 H HA 0.192 4.748 4.556 -0.000 0.000 0.276 9 H C 1.421 176.844 175.328 0.159 0.000 0.979 9 H CA 0.680 56.815 56.048 0.144 0.000 1.268 9 H CB 0.581 30.469 29.762 0.211 0.000 1.450 9 H HN 0.330 nan 8.280 nan 0.000 0.527 10 G N 1.375 110.335 108.800 0.268 0.000 2.596 10 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.295 10 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.295 10 G C 0.229 175.286 174.900 0.260 0.000 1.240 10 G CA 0.509 45.730 45.100 0.202 0.000 0.985 10 G HN 0.455 nan 8.290 nan 0.000 0.555 11 Q N 0.768 120.671 119.800 0.172 0.000 2.271 11 Q HA 0.552 4.891 4.340 -0.000 0.000 0.273 11 Q C 0.460 176.533 176.000 0.120 0.000 1.051 11 Q CA 0.154 56.046 55.803 0.148 0.000 0.901 11 Q CB 0.216 29.013 28.738 0.098 0.000 1.174 11 Q HN 0.504 nan 8.270 nan 0.000 0.385 12 L N 2.996 124.275 121.223 0.094 0.000 2.399 12 L HA 0.590 4.930 4.340 -0.000 0.000 0.266 12 L C 0.234 177.118 176.870 0.023 0.000 1.114 12 L CA -0.442 54.406 54.840 0.013 0.000 0.804 12 L CB 1.214 43.214 42.059 -0.098 0.000 1.146 12 L HN 0.902 nan 8.230 nan 0.000 0.451 13 S N 1.539 117.245 115.700 0.010 0.000 2.656 13 S HA 0.639 5.109 4.470 -0.000 0.000 0.273 13 S C -1.139 173.467 174.600 0.010 0.000 1.168 13 S CA -0.946 57.265 58.200 0.018 0.000 0.817 13 S CB 1.824 65.040 63.200 0.026 0.000 1.146 13 S HN 0.277 nan 8.310 nan 0.000 0.475 14 I N 2.091 122.670 120.570 0.015 0.000 2.377 14 I HA 0.618 4.788 4.170 -0.000 0.000 0.293 14 I C -0.142 175.983 176.117 0.014 0.000 0.987 14 I CA -0.269 61.040 61.300 0.014 0.000 1.185 14 I CB 1.352 39.364 38.000 0.020 0.000 1.341 14 I HN 0.849 nan 8.210 nan 0.000 0.455 15 S N 7.022 122.727 115.700 0.009 0.000 2.774 15 S HA 0.354 4.824 4.470 -0.000 0.000 0.297 15 S C 0.054 174.658 174.600 0.005 0.000 1.143 15 S CA -0.433 57.772 58.200 0.008 0.000 1.090 15 S CB 0.100 63.303 63.200 0.005 0.000 1.019 15 S HN 0.668 nan 8.310 nan 0.000 0.482 16 N N 3.254 121.960 118.700 0.009 0.000 2.727 16 N HA -0.199 4.540 4.740 -0.000 0.000 0.249 16 N C 0.881 176.394 175.510 0.006 0.000 1.048 16 N CA 1.376 54.429 53.050 0.006 0.000 0.714 16 N CB -1.376 37.109 38.487 -0.003 0.000 0.959 16 N HN 1.510 nan 8.380 nan 0.000 0.544 17 G N -1.147 107.665 108.800 0.019 0.000 2.176 17 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 17 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 17 G C -0.200 174.708 174.900 0.014 0.000 0.979 17 G CA 0.550 45.666 45.100 0.027 0.000 0.641 17 G HN 0.439 nan 8.290 nan 0.000 0.530 18 E N -0.139 120.060 120.200 -0.001 0.000 2.191 18 E HA 0.519 4.869 4.350 -0.000 0.000 0.278 18 E C -0.070 176.519 176.600 -0.017 0.000 0.972 18 E CA -0.975 55.415 56.400 -0.016 0.000 0.804 18 E CB 2.061 31.746 29.700 -0.025 0.000 1.110 18 E HN 0.259 nan 8.360 nan 0.000 0.394 19 L N 4.062 125.264 121.223 -0.034 0.000 2.361 19 L HA 0.132 4.471 4.340 -0.000 0.000 0.278 19 L C -0.458 176.374 176.870 -0.065 0.000 1.113 19 L CA -0.109 54.703 54.840 -0.046 0.000 0.849 19 L CB 0.453 42.468 42.059 -0.073 0.000 1.155 19 L HN 0.312 nan 8.230 nan 0.000 0.452 20 V N 2.478 122.364 119.914 -0.047 0.000 3.040 20 V HA 0.740 4.860 4.120 -0.000 0.000 0.312 20 V C -0.403 175.679 176.094 -0.021 0.000 1.115 20 V CA -0.914 61.364 62.300 -0.036 0.000 0.998 20 V CB 1.804 33.622 31.823 -0.009 0.000 1.042 20 V HN 0.905 nan 8.190 nan 0.000 0.433 21 N N 0.906 119.617 118.700 0.018 0.000 2.418 21 N HA 0.225 4.965 4.740 -0.000 0.000 0.283 21 N C 0.758 176.319 175.510 0.085 0.000 1.267 21 N CA -0.104 52.998 53.050 0.087 0.000 0.975 21 N CB 0.009 38.638 38.487 0.237 0.000 1.167 21 N HN 0.902 nan 8.380 nan 0.000 0.581 22 E N -1.080 119.183 120.200 0.105 0.000 2.472 22 E HA -0.129 4.221 4.350 -0.000 0.000 0.200 22 E C 0.658 177.293 176.600 0.059 0.000 1.046 22 E CA 0.720 57.165 56.400 0.075 0.000 0.871 22 E CB -0.230 29.515 29.700 0.075 0.000 0.806 22 E HN 0.494 nan 8.360 nan 0.000 0.533 23 R N -0.107 120.432 120.500 0.066 0.000 2.334 23 R HA 0.144 4.484 4.340 -0.000 0.000 0.216 23 R C 1.000 177.325 176.300 0.041 0.000 0.905 23 R CA 0.409 56.538 56.100 0.049 0.000 1.064 23 R CB 0.682 31.011 30.300 0.048 0.000 1.046 23 R HN 0.345 nan 8.270 nan 0.000 0.508 24 G N 1.615 110.440 108.800 0.042 0.000 2.143 24 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.249 24 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.249 24 G C -0.217 174.698 174.900 0.024 0.000 0.981 24 G CA 0.062 45.179 45.100 0.028 0.000 0.665 24 G HN 0.384 nan 8.290 nan 0.000 0.528 25 E N 0.282 120.506 120.200 0.039 0.000 2.319 25 E HA 0.463 4.813 4.350 -0.000 0.000 0.268 25 E C 0.607 177.215 176.600 0.014 0.000 1.050 25 E CA -0.544 55.878 56.400 0.036 0.000 0.878 25 E CB 0.651 30.391 29.700 0.066 0.000 1.066 25 E HN 0.485 nan 8.360 nan 0.000 0.406 26 Q N 0.735 120.532 119.800 -0.005 0.000 2.361 26 Q HA 0.190 4.530 4.340 -0.000 0.000 0.276 26 Q C -0.854 175.097 176.000 -0.082 0.000 1.022 26 Q CA 0.124 55.903 55.803 -0.041 0.000 0.898 26 Q CB 0.884 29.597 28.738 -0.042 0.000 1.246 26 Q HN 0.198 nan 8.270 nan 0.000 0.410 27 V N 2.419 122.244 119.914 -0.148 0.000 2.709 27 V HA 0.278 4.398 4.120 -0.000 0.000 0.308 27 V C -0.781 175.174 176.094 -0.231 0.000 1.062 27 V CA -0.732 61.404 62.300 -0.274 0.000 0.901 27 V CB 1.904 33.460 31.823 -0.444 0.000 1.003 27 V HN 0.718 nan 8.190 nan 0.000 0.425 28 Q N 4.242 123.911 119.800 -0.219 0.000 2.327 28 Q HA 0.647 4.987 4.340 -0.000 0.000 0.270 28 Q C -1.737 174.124 176.000 -0.232 0.000 1.022 28 Q CA -0.575 55.100 55.803 -0.212 0.000 0.773 28 Q CB 1.662 30.307 28.738 -0.156 0.000 1.251 28 Q HN 0.736 nan 8.270 nan 0.000 0.457 29 L N 3.484 124.546 121.223 -0.268 0.000 2.334 29 L HA 0.573 4.913 4.340 -0.000 0.000 0.277 29 L C -0.365 176.292 176.870 -0.354 0.000 1.075 29 L CA -0.549 54.171 54.840 -0.200 0.000 0.804 29 L CB 1.225 43.251 42.059 -0.054 0.000 1.174 29 L HN 0.500 nan 8.230 nan 0.000 0.438 30 K N 1.961 122.137 120.400 -0.373 0.000 2.507 30 K HA 0.775 5.095 4.320 -0.000 0.000 0.251 30 K C -0.364 176.050 176.600 -0.310 0.000 0.943 30 K CA -0.572 55.265 56.287 -0.750 0.000 0.794 30 K CB 2.547 34.435 32.500 -1.021 0.000 1.188 30 K HN 0.811 nan 8.250 nan 0.000 0.428 31 G N 1.601 110.316 108.800 -0.141 0.000 2.570 31 G HA2 0.480 4.440 3.960 -0.000 0.000 0.310 31 G HA3 0.480 4.440 3.960 -0.000 0.000 0.310 31 G C -1.592 173.422 174.900 0.190 0.000 1.266 31 G CA -0.648 44.505 45.100 0.088 0.000 0.825 31 G HN 0.216 nan 8.290 nan 0.000 0.483 32 M N 0.693 120.322 119.600 0.049 0.000 2.598 32 M HA 0.644 5.124 4.480 -0.000 0.000 0.317 32 M C -0.039 176.006 176.300 -0.426 0.000 1.179 32 M CA -0.818 54.425 55.300 -0.094 0.000 0.936 32 M CB 1.563 34.092 32.600 -0.119 0.000 1.713 32 M HN 0.525 nan 8.290 nan 0.000 0.460 33 S N 0.885 116.376 115.700 -0.348 0.000 2.525 33 S HA 0.592 5.062 4.470 -0.000 0.000 0.290 33 S C 0.129 174.431 174.600 -0.497 0.000 1.152 33 S CA -0.545 57.403 58.200 -0.420 0.000 1.072 33 S CB 0.868 64.027 63.200 -0.068 0.000 1.027 33 S HN 0.747 nan 8.310 nan 0.000 0.500 34 S N 3.740 119.175 115.700 -0.443 0.000 2.617 34 S HA 0.319 4.788 4.470 -0.000 0.000 0.259 34 S C 0.266 174.631 174.600 -0.392 0.000 1.301 34 S CA -0.435 57.661 58.200 -0.173 0.000 0.984 34 S CB 0.303 63.585 63.200 0.137 0.000 0.954 34 S HN 0.887 nan 8.310 nan 0.000 0.572 35 H N 0.018 118.840 119.070 -0.412 0.000 2.683 35 H HA 0.409 4.964 4.556 -0.001 0.000 0.276 35 H C 1.061 176.455 175.328 0.109 0.000 1.564 35 H CA 0.250 55.990 56.048 -0.513 0.000 1.590 35 H CB 0.373 29.916 29.762 -0.364 0.000 1.692 35 H HN 0.893 nan 8.280 nan 0.000 0.871 36 G N 1.155 110.402 108.800 0.746 0.000 2.202 36 G HA2 0.059 4.019 3.960 -0.000 0.000 0.251 36 G HA3 0.059 4.019 3.960 -0.000 0.000 0.251 36 G C 1.156 176.180 174.900 0.207 0.000 1.219 36 G CA -0.223 45.106 45.100 0.383 0.000 0.943 36 G HN 0.584 nan 8.290 nan 0.000 0.465 37 L N 1.862 123.141 121.223 0.094 0.000 2.265 37 L HA -0.126 4.213 4.340 -0.000 0.000 0.215 37 L C 3.022 179.858 176.870 -0.056 0.000 1.117 37 L CA 1.090 55.972 54.840 0.070 0.000 0.782 37 L CB -0.158 41.945 42.059 0.074 0.000 0.914 37 L HN 0.712 nan 8.230 nan 0.000 0.441 38 Q N -0.722 118.911 119.800 -0.278 0.000 2.378 38 Q HA -0.169 4.171 4.340 -0.000 0.000 0.205 38 Q C 1.495 177.286 176.000 -0.348 0.000 0.954 38 Q CA 1.121 56.689 55.803 -0.391 0.000 0.901 38 Q CB -0.126 28.234 28.738 -0.630 0.000 0.981 38 Q HN 0.548 nan 8.270 nan 0.000 0.483 39 W N -0.575 120.612 121.300 -0.187 0.000 2.777 39 W HA 0.223 4.883 4.660 -0.000 0.000 0.260 39 W C 0.262 176.388 176.519 -0.653 0.000 1.194 39 W CA -0.152 56.903 57.345 -0.484 0.000 1.447 39 W CB 0.161 29.204 29.460 -0.695 0.000 1.009 39 W HN 0.050 nan 8.180 nan 0.000 0.613 40 Y N 0.119 120.598 120.300 0.298 0.000 2.629 40 Y HA 0.402 4.952 4.550 -0.001 0.000 0.282 40 Y C 1.695 177.752 175.900 0.261 0.000 0.994 40 Y CA -0.433 57.847 58.100 0.300 0.000 1.126 40 Y CB 0.158 38.781 38.460 0.272 0.000 1.187 40 Y HN -0.127 nan 8.280 nan 0.000 0.600 41 G N 0.225 109.152 108.800 0.213 0.000 2.484 41 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 41 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 41 G C 1.595 176.543 174.900 0.080 0.000 1.130 41 G CA 0.622 45.807 45.100 0.142 0.000 0.784 41 G HN 0.418 nan 8.290 nan 0.000 0.543 42 Q N 0.034 119.823 119.800 -0.019 0.000 2.291 42 Q HA -0.050 4.289 4.340 -0.000 0.000 0.206 42 Q C 1.599 177.440 176.000 -0.264 0.000 0.976 42 Q CA 0.818 56.503 55.803 -0.197 0.000 0.875 42 Q CB -0.642 27.879 28.738 -0.362 0.000 0.927 42 Q HN 0.477 nan 8.270 nan 0.000 0.450 43 F N 0.974 120.957 119.950 0.054 0.000 2.780 43 F HA 0.127 4.653 4.527 -0.000 0.000 0.299 43 F C 0.633 176.474 175.800 0.068 0.000 1.146 43 F CA 0.021 58.067 58.000 0.077 0.000 1.428 43 F CB 0.612 39.657 39.000 0.075 0.000 1.115 43 F HN -0.208 nan 8.300 nan 0.000 0.583 44 V N 2.127 122.134 119.914 0.155 0.000 2.311 44 V HA 0.364 4.484 4.120 -0.000 0.000 0.275 44 V C -0.813 175.248 176.094 -0.055 0.000 1.022 44 V CA -0.549 61.767 62.300 0.027 0.000 0.830 44 V CB 0.396 32.294 31.823 0.124 0.000 1.012 44 V HN 0.425 nan 8.190 nan 0.000 0.452 45 N N 2.197 120.823 118.700 -0.123 0.000 3.046 45 N HA 0.220 4.959 4.740 -0.000 0.000 0.243 45 N C 0.261 175.717 175.510 -0.089 0.000 1.452 45 N CA -0.915 52.091 53.050 -0.073 0.000 0.882 45 N CB 0.863 39.325 38.487 -0.041 0.000 1.425 45 N HN 0.158 nan 8.380 nan 0.000 0.517 46 Y N 0.190 120.412 120.300 -0.130 0.000 2.114 46 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 46 Y C 1.571 177.404 175.900 -0.113 0.000 1.165 46 Y CA 2.219 60.246 58.100 -0.122 0.000 1.148 46 Y CB 0.007 38.413 38.460 -0.091 0.000 0.972 46 Y HN 0.737 nan 8.280 nan 0.000 0.504 47 E N -0.176 120.027 120.200 0.005 0.000 2.072 47 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 47 E C 2.536 179.035 176.600 -0.167 0.000 0.985 47 E CA 1.665 58.021 56.400 -0.074 0.000 0.801 47 E CB -0.494 29.188 29.700 -0.030 0.000 0.750 47 E HN 0.570 nan 8.360 nan 0.000 0.452 48 S N 0.116 115.719 115.700 -0.161 0.000 2.383 48 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 48 S C 2.066 176.568 174.600 -0.163 0.000 1.026 48 S CA 1.096 59.203 58.200 -0.154 0.000 0.981 48 S CB -0.290 62.907 63.200 -0.006 0.000 0.818 48 S HN 0.132 nan 8.310 nan 0.000 0.472 49 M N 1.314 120.745 119.600 -0.281 0.000 2.175 49 M HA 0.005 4.485 4.480 -0.000 0.000 0.264 49 M C 2.537 178.666 176.300 -0.285 0.000 1.063 49 M CA 1.525 56.616 55.300 -0.349 0.000 1.119 49 M CB -0.313 31.996 32.600 -0.485 0.000 1.377 49 M HN 0.373 nan 8.290 nan 0.000 0.415 50 K N 0.113 120.301 120.400 -0.355 0.000 2.057 50 K HA -0.209 4.110 4.320 -0.000 0.000 0.206 50 K C 2.080 178.599 176.600 -0.135 0.000 1.050 50 K CA 1.247 57.346 56.287 -0.313 0.000 0.935 50 K CB -0.285 31.954 32.500 -0.435 0.000 0.715 50 K HN 0.529 nan 8.250 nan 0.000 0.439 51 W N 1.756 122.886 121.300 -0.283 0.000 2.358 51 W HA -0.226 4.433 4.660 -0.001 0.000 0.303 51 W C 1.423 177.840 176.519 -0.169 0.000 1.208 51 W CA 1.093 58.291 57.345 -0.245 0.000 1.274 51 W CB -0.223 28.983 29.460 -0.423 0.000 1.138 51 W HN 0.092 nan 8.180 nan 0.000 0.515 52 L N 0.393 121.498 121.223 -0.196 0.000 2.046 52 L HA -0.233 4.106 4.340 -0.000 0.000 0.208 52 L C 2.908 179.697 176.870 -0.135 0.000 1.077 52 L CA 1.668 56.329 54.840 -0.298 0.000 0.747 52 L CB -0.913 41.010 42.059 -0.228 0.000 0.896 52 L HN -0.065 nan 8.230 nan 0.000 0.432 53 R N 0.109 120.537 120.500 -0.121 0.000 2.066 53 R HA -0.167 4.172 4.340 -0.000 0.000 0.232 53 R C 1.733 177.979 176.300 -0.089 0.000 1.131 53 R CA 2.006 58.060 56.100 -0.075 0.000 0.955 53 R CB -0.085 30.159 30.300 -0.094 0.000 0.851 53 R HN 0.322 nan 8.270 nan 0.000 0.432 54 D N -0.348 119.957 120.400 -0.158 0.000 2.183 54 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 54 D C 1.275 177.416 176.300 -0.264 0.000 0.962 54 D CA 1.200 55.095 54.000 -0.176 0.000 0.849 54 D CB -0.171 40.533 40.800 -0.160 0.000 0.978 54 D HN 0.328 nan 8.370 nan 0.000 0.488 55 D N -1.530 118.585 120.400 -0.475 0.000 2.277 55 D HA -0.045 4.594 4.640 -0.000 0.000 0.209 55 D C 1.309 177.576 176.300 -0.056 0.000 0.970 55 D CA 0.540 54.237 54.000 -0.506 0.000 0.874 55 D CB 0.174 40.154 40.800 -1.366 0.000 0.982 55 D HN 0.056 nan 8.370 nan 0.000 0.504 56 W N 0.086 121.229 121.300 -0.263 0.000 2.762 56 W HA 0.426 5.085 4.660 -0.001 0.000 0.265 56 W C 1.658 178.142 176.519 -0.058 0.000 1.263 56 W CA 0.753 58.046 57.345 -0.086 0.000 1.411 56 W CB -0.122 29.349 29.460 0.018 0.000 1.065 56 W HN 0.104 nan 8.180 nan 0.000 0.609 57 G N 1.104 109.989 108.800 0.143 0.000 2.131 57 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.223 57 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.223 57 G C 0.343 175.296 174.900 0.089 0.000 0.990 57 G CA -0.101 45.045 45.100 0.077 0.000 0.671 57 G HN 0.374 nan 8.290 nan 0.000 0.521 58 I N -1.414 119.228 120.570 0.121 0.000 2.993 58 I HA 0.481 4.650 4.170 -0.000 0.000 0.286 58 I C 0.846 177.007 176.117 0.074 0.000 1.215 58 I CA 0.418 61.778 61.300 0.101 0.000 1.393 58 I CB 0.683 38.758 38.000 0.125 0.000 1.371 58 I HN 0.122 nan 8.210 nan 0.000 0.602 59 N N 3.541 122.290 118.700 0.083 0.000 2.118 59 N HA 0.229 4.968 4.740 -0.000 0.000 0.226 59 N C -0.602 175.034 175.510 0.210 0.000 1.305 59 N CA -0.277 52.851 53.050 0.130 0.000 0.890 59 N CB 0.953 39.529 38.487 0.149 0.000 1.118 59 N HN 0.532 nan 8.380 nan 0.000 0.511 60 V N 0.247 120.272 119.914 0.185 0.000 2.932 60 V HA 0.663 4.782 4.120 -0.000 0.000 0.307 60 V C -2.131 174.100 176.094 0.229 0.000 1.147 60 V CA -1.013 61.428 62.300 0.235 0.000 0.951 60 V CB 2.292 34.266 31.823 0.252 0.000 1.031 60 V HN 0.097 nan 8.190 nan 0.000 0.426 61 F N 6.069 126.071 119.950 0.087 0.000 2.529 61 F HA 0.694 5.221 4.527 -0.000 0.000 0.320 61 F C -0.217 175.626 175.800 0.071 0.000 1.118 61 F CA -0.618 57.416 58.000 0.057 0.000 0.915 61 F CB 1.565 40.573 39.000 0.014 0.000 1.161 61 F HN 0.548 nan 8.300 nan 0.000 0.445 62 R N 4.646 124.817 120.500 -0.549 0.000 2.265 62 R HA 0.723 5.063 4.340 -0.000 0.000 0.328 62 R C -1.281 174.916 176.300 -0.171 0.000 0.969 62 R CA -0.582 55.388 56.100 -0.217 0.000 0.832 62 R CB 1.012 31.233 30.300 -0.131 0.000 1.139 62 R HN 0.757 nan 8.270 nan 0.000 0.457 63 A N 3.771 126.658 122.820 0.111 0.000 2.391 63 A HA 0.478 4.798 4.320 -0.000 0.000 0.316 63 A C -0.042 177.633 177.584 0.151 0.000 1.381 63 A CA -0.449 51.706 52.037 0.198 0.000 0.998 63 A CB 0.682 19.831 19.000 0.247 0.000 1.147 63 A HN 0.800 nan 8.150 nan 0.000 0.545 64 A N 3.967 126.851 122.820 0.107 0.000 2.666 64 A HA 0.489 4.808 4.320 -0.000 0.000 0.312 64 A C 0.206 177.821 177.584 0.051 0.000 1.471 64 A CA -0.189 51.880 52.037 0.054 0.000 1.134 64 A CB -0.442 18.532 19.000 -0.043 0.000 1.129 64 A HN 0.919 nan 8.150 nan 0.000 0.539 65 M N 4.001 123.636 119.600 0.059 0.000 2.365 65 M HA 0.303 4.783 4.480 -0.000 0.000 0.350 65 M C -1.207 175.049 176.300 -0.074 0.000 1.274 65 M CA -0.490 54.804 55.300 -0.009 0.000 1.252 65 M CB -0.241 32.303 32.600 -0.094 0.000 1.297 65 M HN 0.627 nan 8.290 nan 0.000 0.438 66 Y N 2.173 122.369 120.300 -0.173 0.000 2.788 66 Y HA -0.080 4.469 4.550 -0.001 0.000 0.341 66 Y C 1.940 177.637 175.900 -0.338 0.000 1.258 66 Y CA 1.200 59.197 58.100 -0.170 0.000 1.503 66 Y CB 0.654 38.975 38.460 -0.232 0.000 1.325 66 Y HN 0.695 nan 8.280 nan 0.000 0.614 67 T N -2.420 111.952 114.554 -0.304 0.000 2.953 67 T HA 0.044 4.394 4.350 -0.000 0.000 0.247 67 T C 1.132 175.676 174.700 -0.260 0.000 1.029 67 T CA 0.680 62.477 62.100 -0.505 0.000 1.144 67 T CB -0.128 68.297 68.868 -0.738 0.000 0.870 67 T HN 0.433 nan 8.240 nan 0.000 0.446 68 S N -0.050 115.621 115.700 -0.048 0.000 2.590 68 S HA 0.468 4.938 4.470 -0.000 0.000 0.282 68 S C 0.077 174.720 174.600 0.071 0.000 1.136 68 S CA 0.008 58.239 58.200 0.053 0.000 1.030 68 S CB 0.229 63.538 63.200 0.181 0.000 1.195 68 S HN 0.615 nan 8.310 nan 0.000 0.506 69 S N -0.041 115.727 115.700 0.113 0.000 3.614 69 S HA -0.134 4.336 4.470 -0.000 0.000 0.360 69 S C 0.771 175.340 174.600 -0.052 0.000 1.023 69 S CA 1.135 59.408 58.200 0.122 0.000 1.114 69 S CB -2.124 61.215 63.200 0.232 0.000 0.907 69 S HN 1.885 nan 8.310 nan 0.000 0.470 70 G N -1.126 107.637 108.800 -0.062 0.000 2.148 70 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.254 70 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.254 70 G C 0.596 175.359 174.900 -0.228 0.000 0.981 70 G CA 0.450 45.476 45.100 -0.124 0.000 0.670 70 G HN 1.407 nan 8.290 nan 0.000 0.528 71 G N -1.077 107.590 108.800 -0.221 0.000 2.546 71 G HA2 0.411 4.371 3.960 -0.000 0.000 0.239 71 G HA3 0.411 4.371 3.960 -0.000 0.000 0.239 71 G C 0.790 175.592 174.900 -0.163 0.000 1.476 71 G CA 0.363 45.340 45.100 -0.206 0.000 1.064 71 G HN 0.531 nan 8.290 nan 0.000 0.561 72 Y N -0.161 119.958 120.300 -0.302 0.000 2.193 72 Y HA -0.184 4.365 4.550 -0.001 0.000 0.285 72 Y C 2.613 178.352 175.900 -0.268 0.000 1.166 72 Y CA 1.543 59.467 58.100 -0.294 0.000 1.181 72 Y CB 0.025 38.221 38.460 -0.441 0.000 0.976 72 Y HN 0.113 nan 8.280 nan 0.000 0.520 73 I N 0.335 120.702 120.570 -0.339 0.000 2.179 73 I HA -0.274 3.895 4.170 -0.000 0.000 0.242 73 I C 1.908 177.846 176.117 -0.300 0.000 1.088 73 I CA 1.585 62.643 61.300 -0.404 0.000 1.357 73 I CB -1.336 36.297 38.000 -0.612 0.000 1.051 73 I HN 0.248 nan 8.210 nan 0.000 0.409 74 D N -0.039 120.230 120.400 -0.219 0.000 2.194 74 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 74 D C 0.571 176.773 176.300 -0.163 0.000 0.964 74 D CA 1.070 54.980 54.000 -0.150 0.000 0.846 74 D CB 0.091 40.833 40.800 -0.096 0.000 0.962 74 D HN 0.243 nan 8.370 nan 0.000 0.490 75 D N -0.734 119.547 120.400 -0.198 0.000 2.346 75 D HA 0.120 4.760 4.640 -0.000 0.000 0.255 75 D C -2.183 173.988 176.300 -0.215 0.000 1.276 75 D CA -1.814 52.084 54.000 -0.170 0.000 0.941 75 D CB 1.653 42.383 40.800 -0.116 0.000 1.199 75 D HN -0.128 nan 8.370 nan 0.000 0.537 76 P HA -0.082 nan 4.420 nan 0.000 0.239 76 P C 1.065 178.339 177.300 -0.044 0.000 1.184 76 P CA 0.419 63.279 63.100 -0.399 0.000 0.760 76 P CB 0.101 31.471 31.700 -0.551 0.000 0.884 77 S N -0.928 114.750 115.700 -0.036 0.000 2.447 77 S HA -0.089 4.380 4.470 -0.000 0.000 0.233 77 S C 1.945 176.579 174.600 0.057 0.000 1.006 77 S CA 0.639 58.851 58.200 0.021 0.000 0.957 77 S CB -1.657 61.541 63.200 -0.005 0.000 0.773 77 S HN 0.042 nan 8.310 nan 0.000 0.507 78 V N 2.343 122.285 119.914 0.048 0.000 2.828 78 V HA -0.177 3.943 4.120 -0.000 0.000 0.260 78 V C 2.492 178.666 176.094 0.133 0.000 1.101 78 V CA 2.225 64.561 62.300 0.060 0.000 1.123 78 V CB -0.826 31.007 31.823 0.017 0.000 0.704 78 V HN 0.691 nan 8.190 nan 0.000 0.493 79 K N -0.438 120.096 120.400 0.223 0.000 2.209 79 K HA -0.189 4.131 4.320 -0.000 0.000 0.204 79 K C 1.879 178.607 176.600 0.215 0.000 1.048 79 K CA 1.527 57.995 56.287 0.302 0.000 0.940 79 K CB -0.067 32.703 32.500 0.451 0.000 0.729 79 K HN 0.495 nan 8.250 nan 0.000 0.451 80 E N 1.062 121.351 120.200 0.148 0.000 2.153 80 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 80 E C 1.786 178.445 176.600 0.099 0.000 0.988 80 E CA 1.068 57.534 56.400 0.111 0.000 0.811 80 E CB -0.060 29.684 29.700 0.072 0.000 0.746 80 E HN 0.211 nan 8.360 nan 0.000 0.466 81 K N 1.049 121.506 120.400 0.095 0.000 2.155 81 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 81 K C 1.944 178.606 176.600 0.102 0.000 1.052 81 K CA 0.591 56.926 56.287 0.081 0.000 0.948 81 K CB -0.250 32.293 32.500 0.072 0.000 0.728 81 K HN -0.064 nan 8.250 nan 0.000 0.448 82 V N 1.319 121.318 119.914 0.142 0.000 2.307 82 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 82 V C 2.094 178.255 176.094 0.110 0.000 1.045 82 V CA 1.921 64.319 62.300 0.163 0.000 1.024 82 V CB -0.387 31.591 31.823 0.260 0.000 0.651 82 V HN 0.333 nan 8.190 nan 0.000 0.449 83 K N -0.090 120.392 120.400 0.136 0.000 2.057 83 K HA -0.252 4.068 4.320 -0.000 0.000 0.207 83 K C 2.223 178.847 176.600 0.038 0.000 1.049 83 K CA 1.791 58.155 56.287 0.127 0.000 0.931 83 K CB -0.238 32.380 32.500 0.197 0.000 0.714 83 K HN 0.560 nan 8.250 nan 0.000 0.440 84 E N 0.869 121.095 120.200 0.043 0.000 2.058 84 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 84 E C 1.960 178.545 176.600 -0.024 0.000 0.997 84 E CA 1.275 57.682 56.400 0.012 0.000 0.801 84 E CB -0.049 29.662 29.700 0.018 0.000 0.746 84 E HN 0.323 nan 8.360 nan 0.000 0.450 85 A N 0.450 123.256 122.820 -0.023 0.000 1.898 85 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 85 A C 2.417 179.942 177.584 -0.099 0.000 1.181 85 A CA 1.370 53.371 52.037 -0.060 0.000 0.620 85 A CB -0.624 18.393 19.000 0.028 0.000 0.819 85 A HN 0.227 nan 8.150 nan 0.000 0.442 86 V N 0.189 120.011 119.914 -0.153 0.000 2.295 86 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 86 V C 2.408 178.301 176.094 -0.335 0.000 1.049 86 V CA 2.400 64.498 62.300 -0.338 0.000 1.024 86 V CB -0.880 30.512 31.823 -0.718 0.000 0.648 86 V HN 0.651 nan 8.190 nan 0.000 0.447 87 E N 0.140 120.197 120.200 -0.239 0.000 2.106 87 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 87 E C 2.300 178.852 176.600 -0.080 0.000 0.984 87 E CA 1.189 57.499 56.400 -0.151 0.000 0.806 87 E CB -0.335 29.333 29.700 -0.053 0.000 0.750 87 E HN 0.606 nan 8.360 nan 0.000 0.458 88 A N 1.436 124.231 122.820 -0.042 0.000 1.898 88 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 88 A C 2.387 179.945 177.584 -0.043 0.000 1.181 88 A CA 1.540 53.602 52.037 0.042 0.000 0.620 88 A CB -0.604 18.401 19.000 0.009 0.000 0.819 88 A HN 0.289 nan 8.150 nan 0.000 0.442 89 A N -0.076 122.680 122.820 -0.106 0.000 1.902 89 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 89 A C 2.108 179.625 177.584 -0.111 0.000 1.181 89 A CA 1.555 53.528 52.037 -0.107 0.000 0.623 89 A CB -0.594 18.355 19.000 -0.085 0.000 0.818 89 A HN 0.492 nan 8.150 nan 0.000 0.443 90 I N -0.177 120.308 120.570 -0.142 0.000 2.226 90 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 90 I C 1.791 177.876 176.117 -0.053 0.000 1.100 90 I CA 1.444 62.663 61.300 -0.136 0.000 1.374 90 I CB -0.338 37.495 38.000 -0.278 0.000 1.057 90 I HN 0.240 nan 8.210 nan 0.000 0.413 91 D N 0.610 121.002 120.400 -0.013 0.000 2.144 91 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 91 D C 2.128 178.471 176.300 0.071 0.000 0.978 91 D CA 1.272 55.310 54.000 0.063 0.000 0.833 91 D CB -0.080 40.817 40.800 0.161 0.000 0.961 91 D HN 0.311 nan 8.370 nan 0.000 0.470 92 L N -0.118 121.114 121.223 0.015 0.000 2.558 92 L HA 0.019 4.359 4.340 -0.000 0.000 0.225 92 L C 0.153 176.985 176.870 -0.062 0.000 1.128 92 L CA 0.032 54.842 54.840 -0.049 0.000 0.868 92 L CB 0.039 42.005 42.059 -0.156 0.000 1.006 92 L HN -0.092 nan 8.230 nan 0.000 0.454 93 D N 0.596 120.955 120.400 -0.068 0.000 2.835 93 D HA -0.181 4.459 4.640 -0.000 0.000 0.230 93 D C -0.196 176.005 176.300 -0.165 0.000 1.130 93 D CA 0.776 54.716 54.000 -0.100 0.000 0.738 93 D CB -0.812 39.950 40.800 -0.063 0.000 1.090 93 D HN 0.489 nan 8.370 nan 0.000 0.433 94 I N -4.125 116.339 120.570 -0.176 0.000 3.170 94 I HA 0.652 4.822 4.170 -0.000 0.000 0.312 94 I C 0.029 175.991 176.117 -0.257 0.000 1.085 94 I CA -1.242 59.947 61.300 -0.186 0.000 0.999 94 I CB 1.186 39.166 38.000 -0.033 0.000 1.233 94 I HN -0.236 nan 8.210 nan 0.000 0.467 95 Y N 1.548 121.884 120.300 0.061 0.000 2.298 95 Y HA 0.634 5.184 4.550 -0.000 0.000 0.329 95 Y C 0.190 176.127 175.900 0.061 0.000 1.293 95 Y CA -0.400 57.734 58.100 0.056 0.000 1.388 95 Y CB 1.340 39.844 38.460 0.073 0.000 1.309 95 Y HN 0.403 nan 8.280 nan 0.000 0.544 96 V N 3.724 123.756 119.914 0.196 0.000 2.808 96 V HA 0.504 4.623 4.120 -0.000 0.000 0.308 96 V C -1.217 174.919 176.094 0.070 0.000 1.099 96 V CA -0.843 61.534 62.300 0.127 0.000 0.920 96 V CB 1.574 33.428 31.823 0.051 0.000 1.014 96 V HN 0.641 nan 8.190 nan 0.000 0.425 97 I N 7.143 127.760 120.570 0.077 0.000 2.339 97 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 97 I C -0.291 175.894 176.117 0.114 0.000 0.994 97 I CA -0.395 60.927 61.300 0.037 0.000 1.191 97 I CB 1.673 39.662 38.000 -0.019 0.000 1.343 97 I HN 0.453 nan 8.210 nan 0.000 0.458 98 I N 5.572 126.238 120.570 0.160 0.000 2.291 98 I HA 0.126 4.295 4.170 -0.000 0.000 0.292 98 I C -0.311 176.066 176.117 0.434 0.000 1.064 98 I CA -0.126 61.362 61.300 0.313 0.000 1.269 98 I CB 0.626 38.862 38.000 0.394 0.000 1.418 98 I HN 0.518 nan 8.210 nan 0.000 0.485 99 D N 7.429 128.045 120.400 0.359 0.000 2.392 99 D HA 0.038 4.678 4.640 -0.000 0.000 0.228 99 D C -0.674 175.859 176.300 0.387 0.000 1.074 99 D CA -0.448 53.779 54.000 0.378 0.000 0.838 99 D CB 0.885 41.858 40.800 0.289 0.000 1.067 99 D HN 0.434 nan 8.370 nan 0.000 0.511 100 W N 6.183 127.653 121.300 0.285 0.000 2.430 100 W HA 0.115 4.775 4.660 -0.000 0.000 0.380 100 W C -0.756 175.820 176.519 0.095 0.000 1.045 100 W CA -0.516 56.897 57.345 0.113 0.000 1.547 100 W CB -0.081 29.572 29.460 0.323 0.000 1.554 100 W HN 0.566 nan 8.180 nan 0.000 0.378 101 H N 7.042 125.973 119.070 -0.232 0.000 3.045 101 H HA 0.138 4.694 4.556 -0.001 0.000 0.254 101 H C 0.702 175.791 175.328 -0.398 0.000 1.747 101 H CA -0.062 55.807 56.048 -0.299 0.000 1.444 101 H CB -0.473 29.045 29.762 -0.407 0.000 1.778 101 H HN 0.432 nan 8.280 nan 0.000 0.544 102 I N 1.152 121.521 120.570 -0.336 0.000 2.720 102 I HA 0.198 4.368 4.170 -0.000 0.000 0.287 102 I C -0.346 175.616 176.117 -0.258 0.000 1.090 102 I CA -0.329 60.835 61.300 -0.228 0.000 1.384 102 I CB 1.197 39.146 38.000 -0.085 0.000 1.420 102 I HN 0.532 nan 8.210 nan 0.000 0.575 103 L N 3.526 124.691 121.223 -0.098 0.000 2.033 103 L HA 0.092 4.432 4.340 -0.000 0.000 0.115 103 L C 1.844 178.766 176.870 0.087 0.000 1.480 103 L CA 1.389 56.224 54.840 -0.008 0.000 1.036 103 L CB -0.604 41.467 42.059 0.019 0.000 2.060 103 L HN 0.791 nan 8.230 nan 0.000 0.464 104 S N -0.018 115.775 115.700 0.154 0.000 2.442 104 S HA -0.084 4.385 4.470 -0.000 0.000 0.236 104 S C 0.468 175.120 174.600 0.086 0.000 1.007 104 S CA 0.836 59.123 58.200 0.146 0.000 0.965 104 S CB -1.055 62.253 63.200 0.181 0.000 0.773 104 S HN 0.660 nan 8.310 nan 0.000 0.504 105 D N 2.701 123.147 120.400 0.077 0.000 2.631 105 D HA 0.057 4.697 4.640 -0.000 0.000 0.227 105 D C 0.769 177.048 176.300 -0.035 0.000 1.146 105 D CA -0.484 53.533 54.000 0.029 0.000 1.009 105 D CB -0.392 40.482 40.800 0.124 0.000 1.057 105 D HN 0.516 nan 8.370 nan 0.000 0.509 106 N N 0.527 119.192 118.700 -0.058 0.000 2.443 106 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 106 N C -0.126 175.297 175.510 -0.145 0.000 1.037 106 N CA 0.430 53.410 53.050 -0.116 0.000 0.896 106 N CB 0.063 38.467 38.487 -0.139 0.000 0.959 106 N HN 0.294 nan 8.380 nan 0.000 0.442 107 D N 1.233 121.554 120.400 -0.132 0.000 2.303 107 D HA 0.224 4.864 4.640 -0.000 0.000 0.236 107 D C -1.701 174.494 176.300 -0.176 0.000 1.068 107 D CA -2.352 51.558 54.000 -0.149 0.000 0.830 107 D CB 2.172 42.898 40.800 -0.123 0.000 1.109 107 D HN -0.073 nan 8.370 nan 0.000 0.496 108 P HA -0.094 nan 4.420 nan 0.000 0.222 108 P C 0.677 177.785 177.300 -0.320 0.000 1.147 108 P CA 0.598 63.412 63.100 -0.477 0.000 0.790 108 P CB 0.471 31.489 31.700 -1.137 0.000 0.780 109 N N -0.123 118.486 118.700 -0.152 0.000 2.512 109 N HA -0.004 4.736 4.740 -0.000 0.000 0.183 109 N C 1.854 177.366 175.510 0.004 0.000 1.073 109 N CA 0.479 53.549 53.050 0.034 0.000 0.911 109 N CB -0.318 38.183 38.487 0.023 0.000 0.964 109 N HN 0.277 nan 8.380 nan 0.000 0.447 110 I N -0.032 120.475 120.570 -0.105 0.000 2.163 110 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 110 I C 0.484 176.439 176.117 -0.270 0.000 1.085 110 I CA 1.463 62.594 61.300 -0.282 0.000 1.347 110 I CB -0.121 37.576 38.000 -0.504 0.000 1.044 110 I HN 0.072 nan 8.210 nan 0.000 0.408 111 Y N 0.168 120.597 120.300 0.215 0.000 2.736 111 Y HA 0.223 4.772 4.550 -0.000 0.000 0.293 111 Y C 1.508 177.622 175.900 0.357 0.000 1.062 111 Y CA -0.699 57.590 58.100 0.314 0.000 1.247 111 Y CB -0.299 38.429 38.460 0.446 0.000 1.200 111 Y HN -0.022 nan 8.280 nan 0.000 0.552 112 K N 1.258 121.885 120.400 0.379 0.000 2.020 112 K HA -0.295 4.025 4.320 -0.000 0.000 0.212 112 K C 2.086 178.799 176.600 0.187 0.000 1.050 112 K CA 2.273 58.760 56.287 0.333 0.000 0.929 112 K CB 0.081 32.732 32.500 0.251 0.000 0.714 112 K HN 0.546 nan 8.250 nan 0.000 0.443 113 E N 0.213 120.519 120.200 0.177 0.000 2.058 113 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 113 E C 1.665 178.351 176.600 0.144 0.000 0.997 113 E CA 1.885 58.362 56.400 0.128 0.000 0.801 113 E CB 0.037 29.815 29.700 0.130 0.000 0.746 113 E HN 0.357 nan 8.360 nan 0.000 0.450 114 E N 0.496 120.846 120.200 0.250 0.000 2.077 114 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 114 E C 1.899 178.540 176.600 0.068 0.000 0.989 114 E CA 1.269 57.856 56.400 0.312 0.000 0.800 114 E CB -0.314 29.705 29.700 0.532 0.000 0.746 114 E HN 0.426 nan 8.360 nan 0.000 0.452 115 A N 1.274 123.981 122.820 -0.188 0.000 1.883 115 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 115 A C 1.925 179.324 177.584 -0.309 0.000 1.186 115 A CA 1.893 53.384 52.037 -0.910 0.000 0.624 115 A CB -0.413 18.203 19.000 -0.640 0.000 0.822 115 A HN 0.111 nan 8.150 nan 0.000 0.444 116 K N -0.622 119.709 120.400 -0.116 0.000 2.057 116 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 116 K C 1.851 178.439 176.600 -0.020 0.000 1.049 116 K CA 1.628 57.881 56.287 -0.057 0.000 0.931 116 K CB -0.247 32.218 32.500 -0.060 0.000 0.714 116 K HN 0.640 nan 8.250 nan 0.000 0.440 117 D N 0.199 120.606 120.400 0.013 0.000 2.097 117 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 117 D C 1.719 178.044 176.300 0.041 0.000 0.984 117 D CA 0.827 54.857 54.000 0.049 0.000 0.826 117 D CB -0.041 40.827 40.800 0.114 0.000 0.973 117 D HN 0.135 nan 8.370 nan 0.000 0.460 118 F N -0.081 119.774 119.950 -0.159 0.000 2.095 118 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 118 F C 1.663 177.268 175.800 -0.326 0.000 1.104 118 F CA 1.391 59.220 58.000 -0.284 0.000 1.232 118 F CB -0.479 38.181 39.000 -0.566 0.000 0.987 118 F HN -0.039 nan 8.300 nan 0.000 0.475 119 F N 0.672 120.496 119.950 -0.211 0.000 2.293 119 F HA -0.084 4.443 4.527 -0.001 0.000 0.300 119 F C 2.249 177.887 175.800 -0.269 0.000 1.086 119 F CA 1.522 59.346 58.000 -0.293 0.000 1.375 119 F CB -1.028 37.816 39.000 -0.260 0.000 1.045 119 F HN 0.101 nan 8.300 nan 0.000 0.516 120 D N 0.159 120.528 120.400 -0.052 0.000 2.097 120 D HA -0.204 4.435 4.640 -0.000 0.000 0.197 120 D C 2.173 178.421 176.300 -0.087 0.000 0.984 120 D CA 1.446 55.407 54.000 -0.065 0.000 0.826 120 D CB -0.162 40.610 40.800 -0.046 0.000 0.973 120 D HN 0.349 nan 8.370 nan 0.000 0.460 121 E N -0.938 119.187 120.200 -0.123 0.000 2.051 121 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 121 E C 2.055 178.551 176.600 -0.174 0.000 0.991 121 E CA 0.995 57.313 56.400 -0.136 0.000 0.799 121 E CB 0.009 29.635 29.700 -0.123 0.000 0.748 121 E HN 0.279 nan 8.360 nan 0.000 0.449 122 M N 0.729 120.180 119.600 -0.249 0.000 2.132 122 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 122 M C 2.640 179.026 176.300 0.143 0.000 1.065 122 M CA 1.647 56.905 55.300 -0.070 0.000 1.122 122 M CB -1.079 31.452 32.600 -0.115 0.000 1.365 122 M HN 0.156 nan 8.290 nan 0.000 0.411 123 S N -0.045 115.732 115.700 0.128 0.000 2.402 123 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 123 S C 1.691 176.339 174.600 0.080 0.000 1.021 123 S CA 0.949 59.252 58.200 0.172 0.000 0.974 123 S CB -0.523 62.654 63.200 -0.037 0.000 0.800 123 S HN 0.520 nan 8.310 nan 0.000 0.484 124 E N 1.272 121.466 120.200 -0.010 0.000 2.072 124 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 124 E C 2.070 178.625 176.600 -0.076 0.000 0.985 124 E CA 1.153 57.532 56.400 -0.036 0.000 0.801 124 E CB -0.326 29.339 29.700 -0.058 0.000 0.750 124 E HN 0.511 nan 8.360 nan 0.000 0.452 125 L N -0.525 120.580 121.223 -0.197 0.000 2.044 125 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 125 L C 1.508 178.159 176.870 -0.364 0.000 1.075 125 L CA 1.093 55.667 54.840 -0.443 0.000 0.747 125 L CB -0.047 41.436 42.059 -0.960 0.000 0.903 125 L HN 0.172 nan 8.230 nan 0.000 0.435 126 Y N -1.552 118.852 120.300 0.175 0.000 2.500 126 Y HA 0.283 4.833 4.550 -0.000 0.000 0.246 126 Y C 2.076 178.166 175.900 0.316 0.000 1.146 126 Y CA -0.200 58.065 58.100 0.276 0.000 1.230 126 Y CB -0.556 37.981 38.460 0.128 0.000 1.214 126 Y HN -0.035 nan 8.280 nan 0.000 0.526 127 G N 0.182 109.184 108.800 0.337 0.000 2.479 127 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 127 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 127 G C 1.143 176.157 174.900 0.189 0.000 1.115 127 G CA 1.313 46.580 45.100 0.278 0.000 0.757 127 G HN 0.264 nan 8.290 nan 0.000 0.560 128 D N -0.984 119.487 120.400 0.119 0.000 2.340 128 D HA 0.082 4.722 4.640 -0.000 0.000 0.220 128 D C -0.236 175.978 176.300 -0.144 0.000 1.039 128 D CA 0.066 54.036 54.000 -0.050 0.000 0.866 128 D CB 0.132 40.830 40.800 -0.171 0.000 0.913 128 D HN 0.342 nan 8.370 nan 0.000 0.523 129 Y N 0.642 121.011 120.300 0.114 0.000 2.320 129 Y HA 0.216 4.765 4.550 -0.000 0.000 0.334 129 Y C -1.314 174.641 175.900 0.092 0.000 1.055 129 Y CA -2.274 55.881 58.100 0.092 0.000 1.143 129 Y CB 1.158 39.674 38.460 0.093 0.000 1.193 129 Y HN -0.165 nan 8.280 nan 0.000 0.477 130 P HA -0.088 nan 4.420 nan 0.000 0.226 130 P C 0.205 177.681 177.300 0.293 0.000 1.153 130 P CA 1.189 64.422 63.100 0.222 0.000 0.777 130 P CB 0.329 32.152 31.700 0.205 0.000 0.794 131 N N -0.650 118.170 118.700 0.199 0.000 2.381 131 N HA -0.044 4.696 4.740 -0.000 0.000 0.182 131 N C 0.335 175.970 175.510 0.208 0.000 1.025 131 N CA 0.516 53.646 53.050 0.133 0.000 0.888 131 N CB -0.785 37.678 38.487 -0.041 0.000 0.965 131 N HN 0.033 nan 8.380 nan 0.000 0.438 132 V N 1.677 121.649 119.914 0.098 0.000 2.583 132 V HA 0.240 4.360 4.120 -0.000 0.000 0.287 132 V C 0.203 176.193 176.094 -0.174 0.000 1.051 132 V CA -0.311 61.940 62.300 -0.082 0.000 1.010 132 V CB 0.947 32.666 31.823 -0.172 0.000 0.988 132 V HN 0.097 nan 8.190 nan 0.000 0.478 133 I N 4.583 125.013 120.570 -0.234 0.000 2.498 133 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 133 I C -1.195 174.753 176.117 -0.281 0.000 1.032 133 I CA -0.633 60.532 61.300 -0.224 0.000 1.073 133 I CB 1.964 39.895 38.000 -0.114 0.000 1.251 133 I HN 0.468 nan 8.210 nan 0.000 0.426 134 Y N 3.599 123.923 120.300 0.039 0.000 2.330 134 Y HA 0.400 4.949 4.550 -0.001 0.000 0.336 134 Y C 0.231 176.133 175.900 0.003 0.000 1.036 134 Y CA -0.640 57.496 58.100 0.061 0.000 1.125 134 Y CB 1.179 39.573 38.460 -0.110 0.000 1.194 134 Y HN 0.461 nan 8.280 nan 0.000 0.469 135 E N 4.731 125.096 120.200 0.274 0.000 2.255 135 E HA 0.245 4.595 4.350 -0.000 0.000 0.245 135 E C 0.315 177.104 176.600 0.316 0.000 0.909 135 E CA -0.239 56.283 56.400 0.203 0.000 0.747 135 E CB 0.408 30.214 29.700 0.177 0.000 1.215 135 E HN 0.853 nan 8.360 nan 0.000 0.424 136 I N 1.047 121.696 120.570 0.133 0.000 3.291 136 I HA 0.343 4.513 4.170 -0.000 0.000 0.279 136 I C 0.442 176.848 176.117 0.482 0.000 1.294 136 I CA 0.146 61.549 61.300 0.172 0.000 1.428 136 I CB 0.380 38.267 38.000 -0.189 0.000 1.070 136 I HN 0.288 nan 8.210 nan 0.000 0.478 137 A N 1.660 124.703 122.820 0.373 0.000 2.599 137 A HA 0.214 4.534 4.320 -0.000 0.000 0.300 137 A C 0.424 178.082 177.584 0.123 0.000 1.151 137 A CA -0.387 51.819 52.037 0.281 0.000 0.883 137 A CB -0.173 18.887 19.000 0.099 0.000 1.480 137 A HN 0.245 nan 8.150 nan 0.000 0.401 138 N N 1.997 120.736 118.700 0.066 0.000 2.051 138 N HA -0.221 4.519 4.740 -0.000 0.000 0.199 138 N C 0.393 175.863 175.510 -0.067 0.000 1.045 138 N CA 2.568 55.590 53.050 -0.048 0.000 0.884 138 N CB 0.057 38.269 38.487 -0.459 0.000 1.082 138 N HN 0.728 nan 8.380 nan 0.000 0.495 139 E N -0.342 119.774 120.200 -0.139 0.000 2.914 139 E HA 0.317 4.667 4.350 -0.000 0.000 0.246 139 E C -2.575 173.931 176.600 -0.157 0.000 1.146 139 E CA -1.797 54.539 56.400 -0.107 0.000 0.803 139 E CB 1.890 31.596 29.700 0.011 0.000 1.409 139 E HN 0.365 nan 8.360 nan 0.000 0.392 140 P HA -0.063 nan 4.420 nan 0.000 0.265 140 P C -0.960 176.135 177.300 -0.341 0.000 1.187 140 P CA 0.336 63.323 63.100 -0.188 0.000 0.766 140 P CB 0.449 32.089 31.700 -0.100 0.000 0.820 141 N N 0.219 118.654 118.700 -0.441 0.000 2.927 141 N HA 0.716 5.456 4.740 -0.000 0.000 0.248 141 N C -1.061 174.123 175.510 -0.543 0.000 1.443 141 N CA -0.790 51.780 53.050 -0.799 0.000 0.870 141 N CB 1.083 38.574 38.487 -1.659 0.000 1.444 141 N HN 0.632 nan 8.380 nan 0.000 0.519 142 G N -0.975 107.475 108.800 -0.583 0.000 2.784 142 G HA2 0.025 3.984 3.960 -0.000 0.000 0.686 142 G HA3 0.025 3.984 3.960 -0.000 0.000 0.686 142 G C 0.419 175.215 174.900 -0.174 0.000 1.156 142 G CA -0.085 44.850 45.100 -0.276 0.000 0.757 142 G HN 1.559 nan 8.290 nan 0.000 0.642 143 S N -0.408 115.239 115.700 -0.089 0.000 2.447 143 S HA -0.025 4.445 4.470 -0.000 0.000 0.233 143 S C 1.130 175.702 174.600 -0.047 0.000 1.006 143 S CA 1.896 60.069 58.200 -0.046 0.000 0.957 143 S CB 0.163 63.357 63.200 -0.010 0.000 0.773 143 S HN 0.527 nan 8.310 nan 0.000 0.507 144 D N 0.997 121.362 120.400 -0.057 0.000 2.358 144 D HA 0.292 4.932 4.640 -0.000 0.000 0.224 144 D C -0.724 175.537 176.300 -0.064 0.000 1.123 144 D CA 0.073 54.042 54.000 -0.052 0.000 0.833 144 D CB 0.725 41.500 40.800 -0.043 0.000 0.946 144 D HN 0.243 nan 8.370 nan 0.000 0.505 145 V N 1.374 121.240 119.914 -0.081 0.000 2.326 145 V HA 0.372 4.492 4.120 -0.000 0.000 0.281 145 V C 0.327 176.390 176.094 -0.052 0.000 1.015 145 V CA -0.520 61.729 62.300 -0.085 0.000 0.823 145 V CB 1.433 33.181 31.823 -0.124 0.000 1.009 145 V HN 0.132 nan 8.190 nan 0.000 0.436 146 T N 0.289 114.825 114.554 -0.031 0.000 2.930 146 T HA 0.333 4.682 4.350 -0.000 0.000 0.290 146 T C 0.717 175.456 174.700 0.064 0.000 1.052 146 T CA -0.578 61.532 62.100 0.017 0.000 1.017 146 T CB 1.916 70.772 68.868 -0.020 0.000 1.137 146 T HN 0.586 nan 8.240 nan 0.000 0.511 147 W N 1.535 122.801 121.300 -0.056 0.000 2.333 147 W HA -0.108 4.552 4.660 -0.001 0.000 0.316 147 W C 1.974 178.478 176.519 -0.026 0.000 1.215 147 W CA 2.111 59.440 57.345 -0.026 0.000 1.278 147 W CB -0.884 28.560 29.460 -0.026 0.000 1.154 147 W HN 0.959 nan 8.180 nan 0.000 0.486 148 G N 0.438 109.249 108.800 0.019 0.000 2.421 148 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.216 148 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.216 148 G C 1.336 176.166 174.900 -0.117 0.000 1.171 148 G CA 1.262 46.321 45.100 -0.068 0.000 0.775 148 G HN 0.230 nan 8.290 nan 0.000 0.543 149 N N -0.348 118.299 118.700 -0.087 0.000 2.336 149 N HA 0.063 4.803 4.740 -0.000 0.000 0.177 149 N C 2.223 177.678 175.510 -0.091 0.000 1.018 149 N CA 0.869 53.872 53.050 -0.079 0.000 0.878 149 N CB 0.125 38.578 38.487 -0.057 0.000 0.997 149 N HN 0.319 nan 8.380 nan 0.000 0.433 150 Q N -0.364 119.373 119.800 -0.105 0.000 2.580 150 Q HA 0.369 4.709 4.340 -0.000 0.000 0.239 150 Q C 1.977 177.905 176.000 -0.120 0.000 0.873 150 Q CA 0.138 55.884 55.803 -0.096 0.000 0.951 150 Q CB 0.508 29.195 28.738 -0.086 0.000 1.172 150 Q HN 0.165 nan 8.270 nan 0.000 0.616 151 I N 0.516 120.976 120.570 -0.184 0.000 2.277 151 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 151 I C 2.268 178.117 176.117 -0.446 0.000 1.094 151 I CA 1.015 62.181 61.300 -0.222 0.000 1.393 151 I CB -0.214 37.731 38.000 -0.091 0.000 1.078 151 I HN 0.113 nan 8.210 nan 0.000 0.417 152 K N 1.214 121.058 120.400 -0.928 0.000 2.026 152 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 152 K C -0.545 175.827 176.600 -0.381 0.000 1.048 152 K CA 1.680 57.407 56.287 -0.933 0.000 0.929 152 K CB -0.816 31.010 32.500 -1.123 0.000 0.713 152 K HN 0.169 nan 8.250 nan 0.000 0.439 153 P HA -0.160 nan 4.420 nan 0.000 0.217 153 P C 0.970 178.219 177.300 -0.085 0.000 1.150 153 P CA 1.016 64.034 63.100 -0.137 0.000 0.832 153 P CB -0.152 31.488 31.700 -0.101 0.000 0.787 154 Y N 1.171 121.369 120.300 -0.170 0.000 2.097 154 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 154 Y C 2.384 178.210 175.900 -0.123 0.000 1.152 154 Y CA 2.076 60.105 58.100 -0.118 0.000 1.136 154 Y CB -1.098 37.306 38.460 -0.093 0.000 0.975 154 Y HN -0.103 nan 8.280 nan 0.000 0.498 155 A N 0.294 123.032 122.820 -0.137 0.000 1.933 155 A HA -0.193 4.126 4.320 -0.000 0.000 0.218 155 A C 2.040 179.494 177.584 -0.217 0.000 1.175 155 A CA 1.800 53.713 52.037 -0.208 0.000 0.628 155 A CB -0.771 18.197 19.000 -0.054 0.000 0.814 155 A HN 0.665 nan 8.150 nan 0.000 0.444 156 E N -0.842 119.257 120.200 -0.168 0.000 2.265 156 E HA -0.182 4.167 4.350 -0.000 0.000 0.196 156 E C 1.862 178.371 176.600 -0.152 0.000 0.996 156 E CA 1.115 57.436 56.400 -0.132 0.000 0.832 156 E CB -0.002 29.637 29.700 -0.101 0.000 0.756 156 E HN 0.799 nan 8.360 nan 0.000 0.491 157 E N -0.265 119.812 120.200 -0.205 0.000 2.166 157 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 157 E C 1.870 178.315 176.600 -0.258 0.000 0.967 157 E CA 0.215 56.495 56.400 -0.200 0.000 0.840 157 E CB 0.532 30.123 29.700 -0.181 0.000 0.795 157 E HN 0.027 nan 8.360 nan 0.000 0.470 158 V N 1.236 120.911 119.914 -0.397 0.000 2.488 158 V HA -0.182 3.937 4.120 -0.000 0.000 0.246 158 V C 2.215 178.109 176.094 -0.334 0.000 1.046 158 V CA 1.052 63.102 62.300 -0.416 0.000 1.053 158 V CB -0.249 31.187 31.823 -0.646 0.000 0.679 158 V HN 0.293 nan 8.190 nan 0.000 0.458 159 I N 0.472 120.866 120.570 -0.292 0.000 2.163 159 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 159 I C -0.197 175.805 176.117 -0.191 0.000 1.085 159 I CA 1.850 63.008 61.300 -0.236 0.000 1.347 159 I CB -1.450 36.449 38.000 -0.167 0.000 1.044 159 I HN 0.362 nan 8.210 nan 0.000 0.408 160 P HA -0.156 nan 4.420 nan 0.000 0.218 160 P C 1.747 178.974 177.300 -0.122 0.000 1.148 160 P CA 1.242 64.272 63.100 -0.116 0.000 0.822 160 P CB -0.031 31.612 31.700 -0.096 0.000 0.784 161 I N -1.067 119.415 120.570 -0.147 0.000 2.226 161 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 161 I C 2.295 178.321 176.117 -0.152 0.000 1.100 161 I CA 1.534 62.755 61.300 -0.131 0.000 1.374 161 I CB -1.249 36.673 38.000 -0.130 0.000 1.057 161 I HN -0.010 nan 8.210 nan 0.000 0.413 162 I N 0.176 120.609 120.570 -0.228 0.000 2.286 162 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 162 I C 2.571 178.575 176.117 -0.189 0.000 1.104 162 I CA 0.781 61.898 61.300 -0.304 0.000 1.397 162 I CB -0.345 37.320 38.000 -0.558 0.000 1.072 162 I HN 0.122 nan 8.210 nan 0.000 0.417 163 R N 0.710 121.122 120.500 -0.146 0.000 2.152 163 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 163 R C 1.848 178.113 176.300 -0.058 0.000 1.117 163 R CA 1.096 57.146 56.100 -0.083 0.000 0.981 163 R CB -1.336 28.922 30.300 -0.069 0.000 0.870 163 R HN 0.408 nan 8.270 nan 0.000 0.451 164 N N 1.282 119.941 118.700 -0.068 0.000 2.120 164 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 164 N C 1.076 176.565 175.510 -0.035 0.000 1.024 164 N CA 1.524 54.545 53.050 -0.048 0.000 0.852 164 N CB -0.042 38.413 38.487 -0.053 0.000 1.003 164 N HN 0.178 nan 8.380 nan 0.000 0.424 165 N N -1.008 117.668 118.700 -0.041 0.000 2.415 165 N HA -0.020 4.720 4.740 -0.000 0.000 0.174 165 N C -0.704 174.814 175.510 0.014 0.000 1.048 165 N CA 0.504 53.545 53.050 -0.016 0.000 0.895 165 N CB 0.241 38.717 38.487 -0.018 0.000 1.036 165 N HN 0.269 nan 8.380 nan 0.000 0.449 166 D N 0.136 120.544 120.400 0.013 0.000 2.330 166 D HA 0.260 4.900 4.640 -0.000 0.000 0.249 166 D C -2.191 174.135 176.300 0.043 0.000 1.306 166 D CA -1.849 52.190 54.000 0.066 0.000 0.956 166 D CB 1.763 42.662 40.800 0.164 0.000 1.261 166 D HN -0.154 nan 8.370 nan 0.000 0.544 167 P HA -0.046 nan 4.420 nan 0.000 0.220 167 P C 0.626 177.947 177.300 0.035 0.000 1.148 167 P CA 1.023 64.135 63.100 0.021 0.000 0.803 167 P CB 0.359 32.069 31.700 0.017 0.000 0.782 168 N N -3.369 115.367 118.700 0.061 0.000 2.239 168 N HA 0.033 4.772 4.740 -0.000 0.000 0.208 168 N C 0.256 175.821 175.510 0.092 0.000 1.200 168 N CA -0.019 53.070 53.050 0.065 0.000 0.895 168 N CB -1.101 37.420 38.487 0.056 0.000 1.085 168 N HN -0.136 nan 8.380 nan 0.000 0.500 169 N N 1.451 120.237 118.700 0.143 0.000 2.416 169 N HA 0.061 4.801 4.740 -0.000 0.000 0.246 169 N C 0.177 175.776 175.510 0.149 0.000 1.260 169 N CA -0.152 52.994 53.050 0.159 0.000 0.897 169 N CB 0.595 39.207 38.487 0.209 0.000 1.110 169 N HN 0.098 nan 8.380 nan 0.000 0.439 170 I N 1.965 122.592 120.570 0.094 0.000 2.710 170 I HA 0.009 4.179 4.170 -0.000 0.000 0.286 170 I C 0.677 176.856 176.117 0.104 0.000 1.181 170 I CA 0.371 61.712 61.300 0.068 0.000 1.430 170 I CB -0.479 37.542 38.000 0.036 0.000 1.367 170 I HN 0.316 nan 8.210 nan 0.000 0.577 171 I N 7.084 127.693 120.570 0.064 0.000 2.418 171 I HA 0.377 4.547 4.170 -0.000 0.000 0.287 171 I C -0.135 175.969 176.117 -0.021 0.000 1.008 171 I CA -0.428 60.899 61.300 0.045 0.000 1.104 171 I CB 1.781 39.773 38.000 -0.014 0.000 1.264 171 I HN 0.307 nan 8.210 nan 0.000 0.438 172 I N 6.759 127.318 120.570 -0.018 0.000 2.331 172 I HA 0.344 4.513 4.170 -0.000 0.000 0.292 172 I C -0.452 175.687 176.117 0.037 0.000 0.998 172 I CA -0.739 60.551 61.300 -0.016 0.000 1.267 172 I CB 1.503 39.470 38.000 -0.055 0.000 1.386 172 I HN 0.180 nan 8.210 nan 0.000 0.476 173 V N 5.546 125.498 119.914 0.064 0.000 2.417 173 V HA 0.459 4.578 4.120 -0.000 0.000 0.291 173 V C 0.798 177.057 176.094 0.276 0.000 1.024 173 V CA -0.692 61.726 62.300 0.196 0.000 0.861 173 V CB 1.445 33.439 31.823 0.285 0.000 0.985 173 V HN 0.904 nan 8.190 nan 0.000 0.436 174 G N 3.372 112.310 108.800 0.230 0.000 2.614 174 G HA2 0.476 4.436 3.960 -0.000 0.000 0.239 174 G HA3 0.476 4.436 3.960 -0.000 0.000 0.239 174 G C 0.189 175.254 174.900 0.275 0.000 1.240 174 G CA 0.479 45.670 45.100 0.153 0.000 0.842 174 G HN 0.857 nan 8.290 nan 0.000 0.584 175 T N -1.633 113.018 114.554 0.160 0.000 2.888 175 T HA 0.708 5.057 4.350 -0.000 0.000 0.288 175 T C 0.666 175.432 174.700 0.111 0.000 1.063 175 T CA -0.108 62.115 62.100 0.206 0.000 1.010 175 T CB 1.472 70.406 68.868 0.109 0.000 1.214 175 T HN 0.921 nan 8.240 nan 0.000 0.533 176 G N -0.194 108.687 108.800 0.136 0.000 2.664 176 G HA2 0.419 4.379 3.960 -0.000 0.000 0.242 176 G HA3 0.419 4.379 3.960 -0.000 0.000 0.242 176 G C 0.133 175.042 174.900 0.016 0.000 1.225 176 G CA 0.008 45.145 45.100 0.061 0.000 0.849 176 G HN 1.517 nan 8.290 nan 0.000 0.581 177 T N 0.990 115.481 114.554 -0.105 0.000 3.782 177 T HA -0.192 4.158 4.350 -0.000 0.000 0.383 177 T C 0.256 175.036 174.700 0.133 0.000 0.762 177 T CA 1.049 63.103 62.100 -0.077 0.000 2.005 177 T CB -1.818 67.135 68.868 0.142 0.000 1.765 177 T HN 1.199 nan 8.240 nan 0.000 0.774 178 W N -1.086 120.195 121.300 -0.031 0.000 5.361 178 W HA -0.292 4.367 4.660 -0.001 0.000 0.385 178 W C 0.679 177.093 176.519 -0.175 0.000 1.458 178 W CA 0.635 57.933 57.345 -0.078 0.000 0.922 178 W CB -2.756 26.679 29.460 -0.043 0.000 2.606 178 W HN 0.942 nan 8.180 nan 0.000 1.450 179 S N -1.095 114.566 115.700 -0.065 0.000 3.706 179 S HA -0.271 4.199 4.470 -0.000 0.000 0.363 179 S C 1.094 175.598 174.600 -0.160 0.000 0.999 179 S CA 1.672 59.760 58.200 -0.188 0.000 1.143 179 S CB -1.001 61.831 63.200 -0.614 0.000 0.902 179 S HN 0.683 nan 8.310 nan 0.000 0.476 180 Q N -0.284 119.519 119.800 0.004 0.000 2.422 180 Q HA 0.087 4.427 4.340 -0.000 0.000 0.255 180 Q C -0.102 176.080 176.000 0.303 0.000 0.864 180 Q CA -0.118 55.757 55.803 0.120 0.000 0.968 180 Q CB 0.330 29.117 28.738 0.082 0.000 1.130 180 Q HN 0.402 nan 8.270 nan 0.000 0.556 181 D N 2.110 122.646 120.400 0.226 0.000 2.885 181 D HA -0.031 4.609 4.640 -0.000 0.000 0.234 181 D C 1.251 177.638 176.300 0.145 0.000 1.129 181 D CA 0.162 54.321 54.000 0.266 0.000 0.991 181 D CB 0.538 41.453 40.800 0.191 0.000 1.137 181 D HN 0.132 nan 8.370 nan 0.000 0.459 182 V N -0.690 119.361 119.914 0.228 0.000 2.759 182 V HA -0.219 3.901 4.120 -0.000 0.000 0.256 182 V C 2.135 178.217 176.094 -0.020 0.000 1.080 182 V CA 1.117 63.445 62.300 0.047 0.000 1.101 182 V CB -0.848 31.058 31.823 0.138 0.000 0.698 182 V HN 0.415 nan 8.190 nan 0.000 0.477 183 H N -0.206 118.772 119.070 -0.154 0.000 2.395 183 H HA -0.069 4.487 4.556 -0.001 0.000 0.299 183 H C 2.127 177.388 175.328 -0.113 0.000 1.070 183 H CA 1.971 57.978 56.048 -0.069 0.000 1.356 183 H CB -1.079 28.561 29.762 -0.203 0.000 1.401 183 H HN 0.486 nan 8.280 nan 0.000 0.524 184 H N 1.323 119.952 119.070 -0.735 0.000 2.353 184 H HA 0.137 4.692 4.556 -0.001 0.000 0.300 184 H C 2.483 177.428 175.328 -0.639 0.000 1.090 184 H CA 1.547 57.255 56.048 -0.568 0.000 1.327 184 H CB -0.530 28.942 29.762 -0.483 0.000 1.383 184 H HN 0.536 nan 8.280 nan 0.000 0.508 185 A N 0.992 123.290 122.820 -0.869 0.000 1.898 185 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 185 A C 2.638 179.594 177.584 -1.046 0.000 1.181 185 A CA 1.638 52.615 52.037 -1.766 0.000 0.620 185 A CB -0.810 16.933 19.000 -2.095 0.000 0.819 185 A HN 0.424 nan 8.150 nan 0.000 0.442 186 A N -0.373 122.057 122.820 -0.648 0.000 2.070 186 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 186 A C 1.476 178.949 177.584 -0.184 0.000 1.159 186 A CA 1.706 53.517 52.037 -0.377 0.000 0.656 186 A CB -0.377 18.512 19.000 -0.185 0.000 0.800 186 A HN 0.425 nan 8.150 nan 0.000 0.453 187 D N -0.988 119.345 120.400 -0.112 0.000 2.340 187 D HA 0.028 4.668 4.640 -0.000 0.000 0.220 187 D C 0.157 176.462 176.300 0.007 0.000 1.039 187 D CA 0.506 54.508 54.000 0.002 0.000 0.866 187 D CB 0.078 40.924 40.800 0.078 0.000 0.913 187 D HN 0.416 nan 8.370 nan 0.000 0.523 188 N N 0.814 119.503 118.700 -0.019 0.000 2.666 188 N HA -0.001 4.739 4.740 -0.000 0.000 0.253 188 N C -0.975 174.695 175.510 0.267 0.000 1.621 188 N CA -0.189 52.951 53.050 0.150 0.000 0.785 188 N CB 0.292 38.940 38.487 0.269 0.000 1.332 188 N HN -0.125 nan 8.380 nan 0.000 0.514 189 Q N 0.635 120.522 119.800 0.144 0.000 2.421 189 Q HA 0.265 4.605 4.340 -0.000 0.000 0.255 189 Q C 0.208 176.415 176.000 0.345 0.000 1.013 189 Q CA -0.116 55.830 55.803 0.238 0.000 0.895 189 Q CB 1.609 30.452 28.738 0.175 0.000 1.271 189 Q HN 0.393 nan 8.270 nan 0.000 0.460 190 L N 0.659 122.171 121.223 0.481 0.000 2.473 190 L HA 0.029 4.369 4.340 -0.000 0.000 0.268 190 L C 1.069 178.056 176.870 0.195 0.000 1.215 190 L CA 0.005 55.033 54.840 0.312 0.000 0.823 190 L CB 0.377 42.624 42.059 0.313 0.000 1.099 190 L HN 0.837 nan 8.230 nan 0.000 0.483 191 A N 0.564 123.454 122.820 0.117 0.000 2.021 191 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 191 A C 0.911 178.531 177.584 0.060 0.000 1.163 191 A CA 0.184 52.269 52.037 0.079 0.000 0.676 191 A CB -0.252 18.778 19.000 0.050 0.000 0.818 191 A HN 0.827 nan 8.150 nan 0.000 0.453 192 D N 0.673 121.102 120.400 0.048 0.000 2.531 192 D HA 0.011 4.651 4.640 -0.000 0.000 0.239 192 D C -1.283 175.035 176.300 0.030 0.000 1.144 192 D CA -0.877 53.137 54.000 0.024 0.000 0.869 192 D CB 1.127 41.928 40.800 0.002 0.000 1.160 192 D HN 0.148 nan 8.370 nan 0.000 0.484 193 P HA -0.057 nan 4.420 nan 0.000 0.222 193 P C 0.137 177.449 177.300 0.020 0.000 1.153 193 P CA 0.579 63.695 63.100 0.027 0.000 0.798 193 P CB 0.387 32.101 31.700 0.023 0.000 0.796 194 N N 0.384 119.091 118.700 0.013 0.000 3.131 194 N HA 0.215 4.955 4.740 -0.000 0.000 0.312 194 N C -0.740 174.765 175.510 -0.009 0.000 1.433 194 N CA -0.025 53.032 53.050 0.011 0.000 1.141 194 N CB 1.049 39.552 38.487 0.025 0.000 1.431 194 N HN -0.000 nan 8.380 nan 0.000 0.523 195 V N 1.188 121.076 119.914 -0.043 0.000 2.769 195 V HA 0.557 4.677 4.120 -0.000 0.000 0.312 195 V C -0.317 175.650 176.094 -0.211 0.000 1.061 195 V CA -0.587 61.636 62.300 -0.128 0.000 0.931 195 V CB 2.654 34.383 31.823 -0.157 0.000 1.010 195 V HN 0.224 nan 8.190 nan 0.000 0.433 196 M N 3.735 123.181 119.600 -0.257 0.000 2.518 196 M HA 0.562 5.042 4.480 -0.000 0.000 0.300 196 M C -1.870 174.223 176.300 -0.345 0.000 1.175 196 M CA -0.564 54.614 55.300 -0.203 0.000 0.890 196 M CB 2.530 35.187 32.600 0.095 0.000 1.710 196 M HN 0.492 nan 8.290 nan 0.000 0.453 197 Y N 0.604 120.996 120.300 0.153 0.000 2.323 197 Y HA 0.650 5.199 4.550 -0.000 0.000 0.331 197 Y C 0.491 176.504 175.900 0.189 0.000 1.092 197 Y CA -0.884 57.295 58.100 0.132 0.000 1.150 197 Y CB 1.144 39.619 38.460 0.025 0.000 1.200 197 Y HN 0.733 nan 8.280 nan 0.000 0.472 198 A N 3.726 126.712 122.820 0.276 0.000 2.388 198 A HA 0.494 4.814 4.320 -0.000 0.000 0.257 198 A C -1.338 176.377 177.584 0.218 0.000 1.095 198 A CA -0.168 52.001 52.037 0.221 0.000 0.791 198 A CB -0.089 18.919 19.000 0.013 0.000 1.029 198 A HN 0.642 nan 8.150 nan 0.000 0.489 199 F N 2.409 122.466 119.950 0.178 0.000 2.507 199 F HA 0.521 5.048 4.527 -0.001 0.000 0.328 199 F C -0.329 175.659 175.800 0.314 0.000 1.136 199 F CA -0.286 57.815 58.000 0.169 0.000 0.930 199 F CB 1.407 40.545 39.000 0.230 0.000 1.166 199 F HN 0.723 nan 8.300 nan 0.000 0.436 200 H N 6.256 124.864 119.070 -0.770 0.000 2.572 200 H HA 0.641 5.197 4.556 -0.001 0.000 0.359 200 H C -1.192 173.595 175.328 -0.902 0.000 1.134 200 H CA -0.915 54.757 56.048 -0.628 0.000 1.187 200 H CB 2.192 31.719 29.762 -0.392 0.000 1.597 200 H HN 0.584 nan 8.280 nan 0.000 0.524 201 F N -0.225 119.367 119.950 -0.596 0.000 2.662 201 F HA 0.516 5.042 4.527 -0.001 0.000 0.312 201 F C -2.198 173.417 175.800 -0.308 0.000 1.113 201 F CA -1.240 56.438 58.000 -0.538 0.000 0.951 201 F CB 1.182 39.697 39.000 -0.809 0.000 1.344 201 F HN 0.300 nan 8.300 nan 0.000 0.462 202 Y N 1.257 121.838 120.300 0.468 0.000 2.341 202 Y HA 0.627 5.177 4.550 0.000 0.000 0.338 202 Y C 0.946 177.023 175.900 0.295 0.000 0.965 202 Y CA -0.405 57.800 58.100 0.176 0.000 1.108 202 Y CB 2.138 40.589 38.460 -0.016 0.000 1.180 202 Y HN 0.952 nan 8.280 nan 0.000 0.458 203 A N 2.550 125.670 122.820 0.499 0.000 1.972 203 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 203 A C 2.191 179.927 177.584 0.254 0.000 1.169 203 A CA 1.854 54.173 52.037 0.471 0.000 0.635 203 A CB -0.918 18.377 19.000 0.492 0.000 0.810 203 A HN 1.006 nan 8.150 nan 0.000 0.446 204 G N -2.246 106.626 108.800 0.120 0.000 2.848 204 G HA2 0.176 4.136 3.960 -0.000 0.000 0.208 204 G HA3 0.176 4.136 3.960 -0.000 0.000 0.208 204 G C 1.086 175.741 174.900 -0.409 0.000 1.152 204 G CA 1.466 46.303 45.100 -0.437 0.000 0.789 204 G HN 0.456 nan 8.290 nan 0.000 0.531 205 T N -1.251 113.162 114.554 -0.236 0.000 3.176 205 T HA 0.175 4.524 4.350 -0.000 0.000 0.259 205 T C 0.210 174.718 174.700 -0.320 0.000 0.978 205 T CA -0.175 61.689 62.100 -0.392 0.000 1.050 205 T CB 0.250 68.735 68.868 -0.639 0.000 1.136 205 T HN 0.363 nan 8.240 nan 0.000 0.465 206 H N 0.294 119.494 119.070 0.215 0.000 2.473 206 H HA 0.667 5.223 4.556 -0.000 0.000 0.327 206 H C 0.657 176.237 175.328 0.419 0.000 1.105 206 H CA -0.266 55.966 56.048 0.308 0.000 1.280 206 H CB 1.538 31.521 29.762 0.368 0.000 1.450 206 H HN 0.404 nan 8.280 nan 0.000 0.492 207 G N 0.647 109.641 108.800 0.324 0.000 3.310 207 G HA2 0.002 3.962 3.960 -0.000 0.000 0.174 207 G HA3 0.002 3.962 3.960 -0.000 0.000 0.174 207 G C 0.489 175.242 174.900 -0.246 0.000 1.097 207 G CA -0.329 44.769 45.100 -0.003 0.000 0.795 207 G HN 0.489 nan 8.290 nan 0.000 0.670 208 Q N 0.066 119.708 119.800 -0.263 0.000 2.135 208 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 208 Q C 2.254 178.120 176.000 -0.224 0.000 0.981 208 Q CA 2.121 57.741 55.803 -0.305 0.000 0.856 208 Q CB -0.368 28.243 28.738 -0.212 0.000 0.902 208 Q HN 0.474 nan 8.270 nan 0.000 0.425 209 N N -0.465 118.164 118.700 -0.117 0.000 2.120 209 N HA -0.119 4.620 4.740 -0.000 0.000 0.188 209 N C 1.558 177.016 175.510 -0.087 0.000 1.024 209 N CA 1.137 54.136 53.050 -0.084 0.000 0.852 209 N CB -0.227 38.240 38.487 -0.034 0.000 1.003 209 N HN 0.308 nan 8.380 nan 0.000 0.424 210 L N 0.570 121.788 121.223 -0.009 0.000 2.156 210 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 210 L C 2.352 179.133 176.870 -0.149 0.000 1.095 210 L CA 0.607 55.489 54.840 0.069 0.000 0.770 210 L CB -0.156 42.154 42.059 0.418 0.000 0.914 210 L HN 0.116 nan 8.230 nan 0.000 0.439 211 R N 0.066 120.316 120.500 -0.417 0.000 2.081 211 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 211 R C 1.768 177.894 176.300 -0.289 0.000 1.131 211 R CA 1.501 57.128 56.100 -0.789 0.000 0.960 211 R CB -0.304 29.194 30.300 -1.337 0.000 0.856 211 R HN 0.363 nan 8.270 nan 0.000 0.436 212 D N 0.290 120.569 120.400 -0.202 0.000 2.178 212 D HA -0.173 4.467 4.640 -0.000 0.000 0.202 212 D C 1.838 178.103 176.300 -0.058 0.000 0.974 212 D CA 0.999 54.947 54.000 -0.086 0.000 0.841 212 D CB -0.118 40.629 40.800 -0.090 0.000 0.953 212 D HN 0.281 nan 8.370 nan 0.000 0.478 213 Q N 0.528 120.250 119.800 -0.130 0.000 2.050 213 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 213 Q C 2.130 178.084 176.000 -0.077 0.000 0.980 213 Q CA 1.077 56.781 55.803 -0.165 0.000 0.840 213 Q CB 0.101 28.671 28.738 -0.280 0.000 0.898 213 Q HN 0.042 nan 8.270 nan 0.000 0.424 214 V N 1.447 121.263 119.914 -0.163 0.000 2.332 214 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 214 V C 1.756 177.865 176.094 0.024 0.000 1.055 214 V CA 2.117 64.342 62.300 -0.124 0.000 1.038 214 V CB -0.548 31.157 31.823 -0.196 0.000 0.651 214 V HN 0.433 nan 8.190 nan 0.000 0.450 215 D N -1.323 119.122 120.400 0.075 0.000 2.144 215 D HA -0.190 4.449 4.640 -0.000 0.000 0.199 215 D C 1.888 178.201 176.300 0.021 0.000 0.984 215 D CA 1.380 55.406 54.000 0.043 0.000 0.834 215 D CB -0.230 40.604 40.800 0.056 0.000 0.955 215 D HN 0.598 nan 8.370 nan 0.000 0.465 216 Y N 1.603 121.873 120.300 -0.050 0.000 2.097 216 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 216 Y C 2.255 178.132 175.900 -0.038 0.000 1.152 216 Y CA 2.095 60.168 58.100 -0.044 0.000 1.136 216 Y CB -0.394 38.036 38.460 -0.050 0.000 0.975 216 Y HN -0.046 nan 8.280 nan 0.000 0.498 217 A N 0.581 123.436 122.820 0.059 0.000 1.883 217 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 217 A C 2.308 179.826 177.584 -0.109 0.000 1.186 217 A CA 2.033 54.046 52.037 -0.040 0.000 0.624 217 A CB -1.300 17.720 19.000 0.032 0.000 0.822 217 A HN 0.582 nan 8.150 nan 0.000 0.444 218 L N -0.465 120.718 121.223 -0.067 0.000 2.081 218 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 218 L C 1.754 178.557 176.870 -0.112 0.000 1.080 218 L CA 1.508 56.308 54.840 -0.067 0.000 0.754 218 L CB -0.704 41.316 42.059 -0.065 0.000 0.893 218 L HN 0.308 nan 8.230 nan 0.000 0.433 219 D N -0.640 119.657 120.400 -0.171 0.000 2.348 219 D HA -0.111 4.529 4.640 -0.000 0.000 0.216 219 D C 1.844 178.004 176.300 -0.233 0.000 0.970 219 D CA 0.702 54.585 54.000 -0.194 0.000 0.889 219 D CB 0.021 40.690 40.800 -0.218 0.000 0.912 219 D HN 0.344 nan 8.370 nan 0.000 0.524 220 Q N -0.570 119.063 119.800 -0.278 0.000 2.280 220 Q HA 0.258 4.597 4.340 -0.000 0.000 0.202 220 Q C 1.299 177.234 176.000 -0.109 0.000 0.903 220 Q CA 0.298 55.968 55.803 -0.222 0.000 0.948 220 Q CB 0.626 29.204 28.738 -0.266 0.000 1.058 220 Q HN 0.261 nan 8.270 nan 0.000 0.493 221 G N 0.581 109.334 108.800 -0.078 0.000 2.157 221 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.248 221 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.248 221 G C 0.345 175.259 174.900 0.023 0.000 0.979 221 G CA 0.117 45.202 45.100 -0.024 0.000 0.650 221 G HN 0.612 nan 8.290 nan 0.000 0.529 222 A N -0.088 122.748 122.820 0.026 0.000 2.371 222 A HA 0.863 5.182 4.320 -0.000 0.000 0.257 222 A C 0.762 178.442 177.584 0.160 0.000 1.089 222 A CA 0.854 52.976 52.037 0.141 0.000 0.794 222 A CB 0.783 19.825 19.000 0.070 0.000 1.029 222 A HN 2.048 nan 8.150 nan 0.000 0.488 223 A N 2.294 125.245 122.820 0.219 0.000 2.309 223 A HA 0.641 4.961 4.320 -0.000 0.000 0.298 223 A C -0.301 177.409 177.584 0.209 0.000 1.165 223 A CA -0.362 51.762 52.037 0.144 0.000 0.821 223 A CB 0.175 19.226 19.000 0.084 0.000 1.102 223 A HN 0.639 nan 8.150 nan 0.000 0.500 224 I N 1.885 122.563 120.570 0.179 0.000 2.465 224 I HA 0.381 4.550 4.170 -0.000 0.000 0.291 224 I C -1.227 175.050 176.117 0.267 0.000 1.014 224 I CA -0.450 61.001 61.300 0.251 0.000 1.093 224 I CB 1.445 39.579 38.000 0.223 0.000 1.267 224 I HN 0.628 nan 8.210 nan 0.000 0.431 225 F N 6.037 126.120 119.950 0.222 0.000 2.449 225 F HA 0.424 4.951 4.527 -0.001 0.000 0.342 225 F C 0.086 176.093 175.800 0.345 0.000 1.127 225 F CA -0.782 57.361 58.000 0.238 0.000 0.975 225 F CB 1.639 40.744 39.000 0.175 0.000 1.146 225 F HN 0.094 nan 8.300 nan 0.000 0.444 226 V N 6.009 126.293 119.914 0.617 0.000 2.071 226 V HA 0.018 4.138 4.120 -0.000 0.000 0.254 226 V C 1.078 177.626 176.094 0.755 0.000 1.456 226 V CA 0.694 63.401 62.300 0.679 0.000 1.383 226 V CB -0.597 31.595 31.823 0.615 0.000 1.433 226 V HN 0.887 nan 8.190 nan 0.000 0.499 227 S N 1.215 117.363 115.700 0.748 0.000 2.547 227 S HA 0.026 4.496 4.470 -0.000 0.000 0.235 227 S C 0.523 175.226 174.600 0.172 0.000 0.980 227 S CA 0.372 58.877 58.200 0.508 0.000 0.941 227 S CB 0.044 63.418 63.200 0.290 0.000 0.763 227 S HN 0.798 nan 8.310 nan 0.000 0.532 228 E N 0.240 120.384 120.200 -0.093 0.000 2.388 228 E HA 0.409 4.759 4.350 -0.000 0.000 0.289 228 E C -1.921 174.418 176.600 -0.434 0.000 0.944 228 E CA -0.902 55.226 56.400 -0.453 0.000 0.792 228 E CB 1.213 30.267 29.700 -1.076 0.000 1.239 228 E HN 0.519 nan 8.360 nan 0.000 0.412 229 W N 2.958 123.912 121.300 -0.577 0.000 3.571 229 W HA 0.701 5.360 4.660 -0.001 0.000 0.294 229 W C -1.411 174.695 176.519 -0.688 0.000 1.257 229 W CA -0.837 55.901 57.345 -1.013 0.000 1.206 229 W CB 0.649 29.125 29.460 -1.640 0.000 1.325 229 W HN 0.633 nan 8.180 nan 0.000 0.546 230 G N 0.379 108.795 108.800 -0.640 0.000 2.473 230 G HA2 0.502 4.462 3.960 -0.000 0.000 0.321 230 G HA3 0.502 4.462 3.960 -0.000 0.000 0.321 230 G C 0.381 175.351 174.900 0.117 0.000 1.200 230 G CA -0.177 44.751 45.100 -0.288 0.000 0.963 230 G HN 0.660 nan 8.290 nan 0.000 0.483 231 T N -2.359 112.282 114.554 0.145 0.000 3.065 231 T HA 0.159 4.508 4.350 -0.000 0.000 0.252 231 T C 1.511 176.398 174.700 0.312 0.000 1.099 231 T CA 0.698 62.965 62.100 0.279 0.000 1.063 231 T CB -0.180 68.769 68.868 0.135 0.000 0.948 231 T HN 0.695 nan 8.240 nan 0.000 0.506 232 S N 1.315 117.210 115.700 0.325 0.000 2.671 232 S HA 0.768 5.238 4.470 -0.000 0.000 0.272 232 S C 0.298 175.071 174.600 0.289 0.000 1.174 232 S CA -0.674 57.713 58.200 0.312 0.000 1.004 232 S CB 0.650 63.947 63.200 0.161 0.000 1.077 232 S HN 0.613 nan 8.310 nan 0.000 0.553 233 A N -0.285 122.597 122.820 0.103 0.000 2.293 233 A HA 0.742 5.062 4.320 -0.000 0.000 0.302 233 A C 1.360 178.618 177.584 -0.542 0.000 1.119 233 A CA -0.355 51.573 52.037 -0.183 0.000 0.823 233 A CB -0.003 18.890 19.000 -0.179 0.000 1.097 233 A HN 1.459 nan 8.150 nan 0.000 0.491 234 A N 0.853 123.251 122.820 -0.704 0.000 2.024 234 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 234 A C 2.127 179.375 177.584 -0.560 0.000 1.164 234 A CA 2.523 53.973 52.037 -0.979 0.000 0.643 234 A CB -1.201 17.470 19.000 -0.548 0.000 0.806 234 A HN 1.463 nan 8.150 nan 0.000 0.451 235 T N -4.051 110.290 114.554 -0.355 0.000 2.995 235 T HA 0.286 4.636 4.350 -0.000 0.000 0.269 235 T C 1.602 176.198 174.700 -0.173 0.000 1.091 235 T CA 1.263 63.232 62.100 -0.220 0.000 1.128 235 T CB -0.464 68.312 68.868 -0.153 0.000 0.891 235 T HN 1.742 nan 8.240 nan 0.000 0.492 236 G N 1.294 109.981 108.800 -0.188 0.000 2.148 236 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.254 236 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.254 236 G C -0.354 174.526 174.900 -0.034 0.000 0.981 236 G CA 0.210 45.249 45.100 -0.101 0.000 0.670 236 G HN 0.629 nan 8.290 nan 0.000 0.528 237 D N -0.426 119.964 120.400 -0.016 0.000 2.277 237 D HA 0.519 5.159 4.640 -0.000 0.000 0.250 237 D C 1.276 177.644 176.300 0.113 0.000 1.032 237 D CA 0.791 54.803 54.000 0.020 0.000 0.947 237 D CB 0.975 41.775 40.800 -0.001 0.000 1.159 237 D HN 1.071 nan 8.370 nan 0.000 0.460 238 G N 0.182 109.034 108.800 0.086 0.000 2.184 238 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.264 238 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.264 238 G C 0.830 175.685 174.900 -0.074 0.000 0.975 238 G CA 0.429 45.597 45.100 0.115 0.000 0.642 238 G HN 1.244 nan 8.290 nan 0.000 0.536 239 G N -2.016 106.730 108.800 -0.089 0.000 2.488 239 G HA2 0.243 4.202 3.960 -0.000 0.000 0.237 239 G HA3 0.243 4.202 3.960 -0.000 0.000 0.237 239 G C 0.552 175.268 174.900 -0.307 0.000 1.209 239 G CA 1.568 46.540 45.100 -0.213 0.000 0.929 239 G HN 2.082 nan 8.290 nan 0.000 0.578 240 V N -2.796 116.852 119.914 -0.444 0.000 2.850 240 V HA 0.871 4.991 4.120 -0.000 0.000 0.315 240 V C -0.094 175.530 176.094 -0.784 0.000 1.064 240 V CA -1.020 61.063 62.300 -0.362 0.000 0.979 240 V CB 1.761 33.482 31.823 -0.170 0.000 1.039 240 V HN 1.038 nan 8.190 nan 0.000 0.452 241 F N 2.283 122.216 119.950 -0.029 0.000 2.449 241 F HA 0.529 5.056 4.527 -0.001 0.000 0.344 241 F C 0.873 176.626 175.800 -0.079 0.000 1.180 241 F CA -0.512 57.472 58.000 -0.027 0.000 1.209 241 F CB 0.838 39.853 39.000 0.025 0.000 1.440 241 F HN 0.327 nan 8.300 nan 0.000 0.526 242 L N -0.091 121.041 121.223 -0.151 0.000 2.313 242 L HA -0.089 4.250 4.340 -0.000 0.000 0.214 242 L C 2.080 178.832 176.870 -0.198 0.000 1.119 242 L CA 0.650 55.246 54.840 -0.406 0.000 0.809 242 L CB -0.149 41.556 42.059 -0.589 0.000 0.933 242 L HN 0.391 nan 8.230 nan 0.000 0.449 243 D N 0.907 121.290 120.400 -0.028 0.000 2.078 243 D HA -0.257 4.383 4.640 -0.000 0.000 0.193 243 D C 2.026 178.367 176.300 0.069 0.000 0.990 243 D CA 1.498 55.520 54.000 0.035 0.000 0.827 243 D CB 0.208 41.041 40.800 0.054 0.000 0.975 243 D HN 0.148 nan 8.370 nan 0.000 0.451 244 E N -0.020 120.250 120.200 0.115 0.000 2.153 244 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 244 E C 1.842 178.585 176.600 0.238 0.000 0.988 244 E CA 1.363 57.847 56.400 0.141 0.000 0.811 244 E CB -0.538 29.271 29.700 0.181 0.000 0.746 244 E HN 0.296 nan 8.360 nan 0.000 0.466 245 A N 0.283 123.237 122.820 0.223 0.000 1.908 245 A HA -0.257 4.062 4.320 -0.000 0.000 0.218 245 A C 2.214 179.954 177.584 0.260 0.000 1.181 245 A CA 1.887 54.080 52.037 0.260 0.000 0.627 245 A CB -0.729 18.339 19.000 0.113 0.000 0.818 245 A HN 0.343 nan 8.150 nan 0.000 0.445 246 Q N -0.180 119.762 119.800 0.236 0.000 2.167 246 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 246 Q C 1.795 177.890 176.000 0.158 0.000 0.970 246 Q CA 1.867 57.854 55.803 0.308 0.000 0.855 246 Q CB -0.503 28.411 28.738 0.292 0.000 0.911 246 Q HN 0.361 nan 8.270 nan 0.000 0.438 247 V N -0.691 119.268 119.914 0.074 0.000 2.343 247 V HA -0.243 3.876 4.120 -0.000 0.000 0.247 247 V C 1.670 177.709 176.094 -0.090 0.000 1.051 247 V CA 1.893 64.162 62.300 -0.052 0.000 1.036 247 V CB -0.717 31.002 31.823 -0.173 0.000 0.654 247 V HN 0.488 nan 8.190 nan 0.000 0.451 248 W N -0.694 120.510 121.300 -0.160 0.000 2.388 248 W HA -0.087 4.572 4.660 -0.001 0.000 0.294 248 W C 2.356 178.781 176.519 -0.158 0.000 1.212 248 W CA 0.563 57.725 57.345 -0.305 0.000 1.271 248 W CB -0.217 28.870 29.460 -0.621 0.000 1.126 248 W HN 0.114 nan 8.180 nan 0.000 0.535 249 I N 0.415 121.047 120.570 0.104 0.000 2.179 249 I HA -0.280 3.889 4.170 -0.000 0.000 0.242 249 I C 1.782 177.990 176.117 0.153 0.000 1.088 249 I CA 1.758 63.108 61.300 0.084 0.000 1.357 249 I CB -1.505 36.578 38.000 0.138 0.000 1.051 249 I HN 0.003 nan 8.210 nan 0.000 0.409 250 D N 0.359 120.836 120.400 0.129 0.000 2.117 250 D HA -0.231 4.409 4.640 -0.000 0.000 0.197 250 D C 2.078 178.440 176.300 0.103 0.000 0.987 250 D CA 1.079 55.139 54.000 0.099 0.000 0.829 250 D CB -0.544 40.295 40.800 0.066 0.000 0.961 250 D HN 0.310 nan 8.370 nan 0.000 0.460 251 F N 1.103 121.017 119.950 -0.060 0.000 2.126 251 F HA -0.172 4.355 4.527 0.000 0.000 0.299 251 F C 2.340 178.131 175.800 -0.016 0.000 1.096 251 F CA 1.352 59.296 58.000 -0.094 0.000 1.255 251 F CB -0.192 38.676 39.000 -0.219 0.000 0.997 251 F HN -0.165 nan 8.300 nan 0.000 0.479 252 M N -0.050 119.677 119.600 0.212 0.000 2.175 252 M HA -0.187 4.292 4.480 -0.000 0.000 0.264 252 M C 1.635 177.973 176.300 0.063 0.000 1.063 252 M CA 1.549 56.939 55.300 0.149 0.000 1.119 252 M CB -0.575 32.224 32.600 0.332 0.000 1.377 252 M HN 0.076 nan 8.290 nan 0.000 0.415 253 D N 0.295 120.749 120.400 0.089 0.000 2.144 253 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 253 D C 1.796 178.080 176.300 -0.026 0.000 0.978 253 D CA 1.111 55.143 54.000 0.053 0.000 0.833 253 D CB -0.241 40.606 40.800 0.079 0.000 0.961 253 D HN 0.456 nan 8.370 nan 0.000 0.470 254 E N 0.547 120.703 120.200 -0.074 0.000 2.077 254 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 254 E C 1.530 178.038 176.600 -0.154 0.000 0.989 254 E CA 0.816 57.147 56.400 -0.115 0.000 0.800 254 E CB 0.175 29.783 29.700 -0.154 0.000 0.746 254 E HN 0.115 nan 8.360 nan 0.000 0.452 255 R N -0.049 120.312 120.500 -0.231 0.000 2.310 255 R HA 0.088 4.428 4.340 -0.000 0.000 0.202 255 R C 0.407 176.628 176.300 -0.133 0.000 0.933 255 R CA 0.419 56.385 56.100 -0.223 0.000 1.054 255 R CB 0.016 30.093 30.300 -0.371 0.000 0.985 255 R HN 0.155 nan 8.270 nan 0.000 0.489 256 N N 0.517 119.162 118.700 -0.092 0.000 2.725 256 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 256 N C -1.082 174.385 175.510 -0.070 0.000 1.103 256 N CA 0.393 53.403 53.050 -0.067 0.000 0.707 256 N CB -0.889 37.554 38.487 -0.074 0.000 1.043 256 N HN 0.194 nan 8.380 nan 0.000 0.553 257 L N 0.378 121.582 121.223 -0.032 0.000 2.410 257 L HA 0.201 4.540 4.340 -0.000 0.000 0.273 257 L C 0.936 177.778 176.870 -0.047 0.000 1.152 257 L CA -0.168 54.662 54.840 -0.015 0.000 0.855 257 L CB 0.883 42.997 42.059 0.091 0.000 1.129 257 L HN 0.106 nan 8.230 nan 0.000 0.463 258 S N 3.038 118.551 115.700 -0.312 0.000 2.603 258 S HA 0.496 4.966 4.470 -0.000 0.000 0.268 258 S C -0.673 173.743 174.600 -0.307 0.000 1.317 258 S CA -0.507 57.359 58.200 -0.556 0.000 1.012 258 S CB 0.714 63.215 63.200 -1.165 0.000 0.926 258 S HN 0.670 nan 8.310 nan 0.000 0.539 259 W N -1.095 120.148 121.300 -0.095 0.000 3.146 259 W HA 0.710 5.370 4.660 0.000 0.000 0.319 259 W C -1.794 174.976 176.519 0.417 0.000 1.258 259 W CA -1.314 56.202 57.345 0.285 0.000 1.189 259 W CB 1.143 30.830 29.460 0.379 0.000 1.412 259 W HN 0.727 nan 8.180 nan 0.000 0.567 260 A N 2.534 125.890 122.820 0.894 0.000 2.359 260 A HA 0.366 4.686 4.320 -0.000 0.000 0.303 260 A C -0.980 176.802 177.584 0.330 0.000 1.066 260 A CA -0.794 51.583 52.037 0.567 0.000 0.730 260 A CB 1.437 20.620 19.000 0.305 0.000 1.211 260 A HN 0.620 nan 8.150 nan 0.000 0.439 261 N N 2.735 121.525 118.700 0.150 0.000 2.524 261 N HA 0.141 4.881 4.740 -0.000 0.000 0.283 261 N C -0.990 174.332 175.510 -0.313 0.000 1.142 261 N CA -0.175 52.551 53.050 -0.539 0.000 0.984 261 N CB 0.838 39.059 38.487 -0.444 0.000 1.155 261 N HN 0.771 nan 8.380 nan 0.000 0.467 262 W N 4.032 124.965 121.300 -0.612 0.000 2.329 262 W HA 0.330 4.990 4.660 -0.000 0.000 0.312 262 W C -1.095 175.250 176.519 -0.291 0.000 1.054 262 W CA -0.419 56.702 57.345 -0.374 0.000 1.245 262 W CB 0.732 29.966 29.460 -0.376 0.000 1.255 262 W HN 0.625 nan 8.180 nan 0.000 0.436 263 S N 4.406 119.815 115.700 -0.485 0.000 2.611 263 S HA 0.427 4.897 4.470 -0.000 0.000 0.268 263 S C -1.631 172.668 174.600 -0.503 0.000 1.156 263 S CA -0.997 56.772 58.200 -0.718 0.000 0.817 263 S CB 1.905 64.133 63.200 -1.620 0.000 1.122 263 S HN 0.399 nan 8.310 nan 0.000 0.466 264 L N 2.342 123.298 121.223 -0.445 0.000 2.356 264 L HA 0.686 5.026 4.340 -0.000 0.000 0.282 264 L C -0.041 176.491 176.870 -0.564 0.000 1.132 264 L CA 1.030 55.638 54.840 -0.387 0.000 0.923 264 L CB -0.181 41.785 42.059 -0.155 0.000 1.278 264 L HN 1.036 nan 8.230 nan 0.000 0.436 265 T N 1.154 115.248 114.554 -0.766 0.000 2.802 265 T HA 0.296 4.646 4.350 -0.000 0.000 0.311 265 T C 0.247 174.423 174.700 -0.873 0.000 1.405 265 T CA -0.035 61.398 62.100 -1.111 0.000 1.016 265 T CB 0.774 68.951 68.868 -1.151 0.000 1.352 265 T HN 0.724 nan 8.240 nan 0.000 0.498 266 H N 0.465 118.949 119.070 -0.977 0.000 2.549 266 H HA 0.502 5.057 4.556 -0.000 0.000 0.279 266 H C 0.685 175.795 175.328 -0.363 0.000 1.018 266 H CA -0.725 55.027 56.048 -0.493 0.000 1.175 266 H CB 0.293 29.949 29.762 -0.177 0.000 1.485 266 H HN 0.314 nan 8.280 nan 0.000 0.543 267 K N 1.929 122.060 120.400 -0.449 0.000 2.469 267 K HA -0.120 4.200 4.320 -0.000 0.000 0.274 267 K C -0.388 176.038 176.600 -0.289 0.000 0.983 267 K CA 0.075 56.109 56.287 -0.420 0.000 0.974 267 K CB 0.472 32.644 32.500 -0.547 0.000 0.913 267 K HN 0.221 nan 8.250 nan 0.000 0.493 268 D N 4.021 124.290 120.400 -0.218 0.000 2.551 268 D HA 0.025 4.665 4.640 -0.000 0.000 0.223 268 D C -1.064 175.169 176.300 -0.112 0.000 1.144 268 D CA -0.065 53.843 54.000 -0.154 0.000 1.025 268 D CB -0.065 40.656 40.800 -0.133 0.000 1.085 268 D HN 0.499 nan 8.370 nan 0.000 0.506 269 E N -0.141 119.996 120.200 -0.106 0.000 2.331 269 E HA 0.321 4.671 4.350 -0.000 0.000 0.275 269 E C 0.053 176.625 176.600 -0.046 0.000 0.895 269 E CA -0.863 55.504 56.400 -0.054 0.000 0.753 269 E CB 1.165 30.860 29.700 -0.009 0.000 1.216 269 E HN -0.115 nan 8.360 nan 0.000 0.434 270 S N 1.226 116.912 115.700 -0.024 0.000 2.387 270 S HA -0.234 4.236 4.470 -0.000 0.000 0.230 270 S C 1.794 176.393 174.600 -0.000 0.000 1.035 270 S CA 2.100 60.288 58.200 -0.021 0.000 1.014 270 S CB -0.360 62.835 63.200 -0.007 0.000 0.836 270 S HN 0.707 nan 8.310 nan 0.000 0.466 271 S N 1.479 117.211 115.700 0.054 0.000 2.481 271 S HA 0.300 4.770 4.470 -0.000 0.000 0.231 271 S C 0.802 175.381 174.600 -0.035 0.000 0.996 271 S CA 0.303 58.547 58.200 0.072 0.000 0.942 271 S CB -0.417 62.937 63.200 0.256 0.000 0.768 271 S HN 0.493 nan 8.310 nan 0.000 0.520 272 A N 1.044 123.811 122.820 -0.088 0.000 2.511 272 A HA 0.691 5.010 4.320 -0.000 0.000 0.242 272 A C 1.429 178.904 177.584 -0.182 0.000 1.069 272 A CA 0.162 52.078 52.037 -0.203 0.000 0.763 272 A CB -0.082 18.766 19.000 -0.252 0.000 1.001 272 A HN 0.707 nan 8.150 nan 0.000 0.498 273 A N 2.679 125.367 122.820 -0.220 0.000 2.072 273 A HA 0.362 4.681 4.320 -0.000 0.000 0.216 273 A C 0.739 178.210 177.584 -0.188 0.000 1.156 273 A CA 0.640 52.603 52.037 -0.124 0.000 0.701 273 A CB -0.238 18.745 19.000 -0.029 0.000 0.816 273 A HN 0.715 nan 8.150 nan 0.000 0.458 274 L N -0.082 120.949 121.223 -0.320 0.000 2.322 274 L HA 0.491 4.831 4.340 -0.000 0.000 0.269 274 L C -0.169 176.570 176.870 -0.217 0.000 1.012 274 L CA -0.970 53.661 54.840 -0.347 0.000 0.815 274 L CB 1.354 43.084 42.059 -0.548 0.000 1.295 274 L HN 0.143 nan 8.230 nan 0.000 0.438 275 M N 1.212 120.727 119.600 -0.142 0.000 2.288 275 M HA 0.355 4.834 4.480 -0.000 0.000 0.334 275 M C -2.312 173.968 176.300 -0.034 0.000 1.150 275 M CA -2.195 53.055 55.300 -0.084 0.000 1.118 275 M CB 0.298 32.872 32.600 -0.044 0.000 1.501 275 M HN 0.111 nan 8.290 nan 0.000 0.462 276 P HA 0.068 nan 4.420 nan 0.000 0.261 276 P C 0.775 178.129 177.300 0.090 0.000 1.173 276 P CA 1.232 64.282 63.100 -0.083 0.000 0.760 276 P CB 0.306 31.919 31.700 -0.145 0.000 0.783 277 G N 1.922 110.907 108.800 0.309 0.000 2.213 277 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 277 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 277 G C 0.486 175.535 174.900 0.249 0.000 0.991 277 G CA -0.043 45.210 45.100 0.254 0.000 0.629 277 G HN 0.845 nan 8.290 nan 0.000 0.517 278 A N 0.243 123.218 122.820 0.258 0.000 2.561 278 A HA 0.420 4.740 4.320 -0.000 0.000 0.234 278 A C 0.748 178.567 177.584 0.392 0.000 1.055 278 A CA 0.597 52.791 52.037 0.261 0.000 0.756 278 A CB 0.118 19.147 19.000 0.048 0.000 0.986 278 A HN 0.615 nan 8.150 nan 0.000 0.505 279 N N 2.078 121.036 118.700 0.430 0.000 2.440 279 N HA 0.083 4.823 4.740 -0.000 0.000 0.265 279 N C -1.771 173.960 175.510 0.369 0.000 1.239 279 N CA -1.463 51.746 53.050 0.266 0.000 0.909 279 N CB 0.990 39.519 38.487 0.069 0.000 1.066 279 N HN 0.228 nan 8.380 nan 0.000 0.474 280 P HA -0.053 nan 4.420 nan 0.000 0.222 280 P C 0.676 177.969 177.300 -0.013 0.000 1.147 280 P CA 1.291 64.300 63.100 -0.152 0.000 0.790 280 P CB 0.125 31.505 31.700 -0.534 0.000 0.780 281 T N -4.729 109.766 114.554 -0.098 0.000 3.163 281 T HA 0.532 4.881 4.350 -0.000 0.000 0.252 281 T C 0.940 175.403 174.700 -0.396 0.000 1.056 281 T CA 0.036 62.029 62.100 -0.178 0.000 0.947 281 T CB -0.477 68.296 68.868 -0.157 0.000 1.016 281 T HN 0.289 nan 8.240 nan 0.000 0.554 282 G N 0.674 109.066 108.800 -0.681 0.000 2.545 282 G HA2 0.317 4.277 3.960 -0.000 0.000 0.216 282 G HA3 0.317 4.277 3.960 -0.000 0.000 0.216 282 G C 0.509 174.318 174.900 -1.818 0.000 1.314 282 G CA -0.040 44.035 45.100 -1.709 0.000 0.906 282 G HN 1.642 nan 8.290 nan 0.000 0.563 283 G N -1.905 105.199 108.800 -2.826 0.000 2.221 283 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.265 283 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.265 283 G C 0.604 174.783 174.900 -1.202 0.000 1.041 283 G CA 0.977 44.667 45.100 -2.350 0.000 0.807 283 G HN 1.468 nan 8.290 nan 0.000 0.502 284 W N 0.892 121.830 121.300 -0.602 0.000 2.158 284 W HA 0.438 5.098 4.660 0.000 0.000 0.339 284 W C 1.352 177.930 176.519 0.099 0.000 1.294 284 W CA 0.343 57.655 57.345 -0.054 0.000 1.231 284 W CB -0.074 29.512 29.460 0.211 0.000 1.143 284 W HN 0.457 nan 8.180 nan 0.000 0.571 285 T N -1.567 113.173 114.554 0.310 0.000 2.847 285 T HA 0.176 4.525 4.350 -0.000 0.000 0.279 285 T C 0.986 175.835 174.700 0.248 0.000 0.984 285 T CA -0.501 61.737 62.100 0.231 0.000 0.988 285 T CB 1.455 70.409 68.868 0.144 0.000 1.040 285 T HN 0.448 nan 8.240 nan 0.000 0.528 286 E N 0.461 120.769 120.200 0.181 0.000 2.153 286 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 286 E C 2.256 178.919 176.600 0.105 0.000 0.988 286 E CA 1.040 57.523 56.400 0.139 0.000 0.811 286 E CB -0.339 29.418 29.700 0.094 0.000 0.746 286 E HN 0.783 nan 8.360 nan 0.000 0.466 287 A N 1.008 123.885 122.820 0.096 0.000 2.168 287 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 287 A C 1.644 179.267 177.584 0.064 0.000 1.152 287 A CA 0.750 52.826 52.037 0.066 0.000 0.716 287 A CB -0.108 18.927 19.000 0.057 0.000 0.794 287 A HN 0.122 nan 8.150 nan 0.000 0.465 288 E N -0.637 119.623 120.200 0.101 0.000 2.442 288 E HA 0.167 4.516 4.350 -0.000 0.000 0.195 288 E C -0.286 176.304 176.600 -0.017 0.000 1.030 288 E CA -0.167 56.276 56.400 0.071 0.000 0.869 288 E CB 0.079 29.879 29.700 0.167 0.000 0.857 288 E HN 0.557 nan 8.360 nan 0.000 0.505 289 L N 1.268 122.507 121.223 0.027 0.000 2.343 289 L HA 0.250 4.590 4.340 -0.000 0.000 0.275 289 L C 0.651 177.507 176.870 -0.023 0.000 1.056 289 L CA -0.805 54.029 54.840 -0.012 0.000 0.804 289 L CB 1.404 43.495 42.059 0.054 0.000 1.203 289 L HN -0.003 nan 8.230 nan 0.000 0.440 290 S N 1.458 117.129 115.700 -0.048 0.000 2.655 290 S HA 0.367 4.837 4.470 -0.000 0.000 0.265 290 S C -1.981 172.609 174.600 -0.017 0.000 1.240 290 S CA -1.158 57.016 58.200 -0.043 0.000 0.986 290 S CB 1.101 64.259 63.200 -0.070 0.000 0.985 290 S HN 0.405 nan 8.310 nan 0.000 0.562 291 P HA -0.089 nan 4.420 nan 0.000 0.216 291 P C 1.761 179.081 177.300 0.035 0.000 1.150 291 P CA 1.421 64.521 63.100 -0.001 0.000 0.837 291 P CB -0.164 31.514 31.700 -0.036 0.000 0.786 292 S N -0.799 114.909 115.700 0.013 0.000 2.348 292 S HA -0.107 4.363 4.470 -0.000 0.000 0.221 292 S C 2.219 176.879 174.600 0.100 0.000 1.033 292 S CA 1.802 60.034 58.200 0.054 0.000 1.010 292 S CB -1.494 61.706 63.200 0.002 0.000 0.891 292 S HN 0.204 nan 8.310 nan 0.000 0.442 293 G N 0.230 109.058 108.800 0.046 0.000 2.422 293 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 293 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 293 G C 1.509 176.362 174.900 -0.078 0.000 1.146 293 G CA 1.521 46.659 45.100 0.063 0.000 0.769 293 G HN 0.571 nan 8.290 nan 0.000 0.547 294 T N 0.690 115.227 114.554 -0.029 0.000 2.708 294 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 294 T C 1.940 176.625 174.700 -0.026 0.000 1.037 294 T CA 1.201 63.268 62.100 -0.055 0.000 1.146 294 T CB -0.306 68.567 68.868 0.009 0.000 0.865 294 T HN 0.267 nan 8.240 nan 0.000 0.435 295 F N 1.830 121.747 119.950 -0.054 0.000 2.102 295 F HA -0.101 4.426 4.527 0.000 0.000 0.298 295 F C 2.228 178.044 175.800 0.027 0.000 1.105 295 F CA 0.832 58.834 58.000 0.004 0.000 1.239 295 F CB -0.525 38.509 39.000 0.057 0.000 0.991 295 F HN -0.102 nan 8.300 nan 0.000 0.474 296 V N 1.236 121.223 119.914 0.120 0.000 2.295 296 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 296 V C 2.571 178.628 176.094 -0.062 0.000 1.049 296 V CA 2.247 64.624 62.300 0.128 0.000 1.024 296 V CB -0.882 31.110 31.823 0.282 0.000 0.648 296 V HN 0.354 nan 8.190 nan 0.000 0.447 297 R N 0.377 120.572 120.500 -0.508 0.000 2.096 297 R HA -0.283 4.056 4.340 -0.000 0.000 0.240 297 R C 2.307 178.377 176.300 -0.383 0.000 1.139 297 R CA 2.385 57.942 56.100 -0.904 0.000 0.952 297 R CB -0.318 29.089 30.300 -1.489 0.000 0.854 297 R HN 0.549 nan 8.270 nan 0.000 0.436 298 E N 0.539 120.557 120.200 -0.302 0.000 2.077 298 E HA -0.172 4.177 4.350 -0.000 0.000 0.193 298 E C 1.585 178.091 176.600 -0.158 0.000 0.989 298 E CA 1.556 57.832 56.400 -0.206 0.000 0.800 298 E CB 0.083 29.669 29.700 -0.189 0.000 0.746 298 E HN 0.183 nan 8.360 nan 0.000 0.452 299 K N 0.188 120.473 120.400 -0.192 0.000 2.097 299 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 299 K C 2.241 178.921 176.600 0.135 0.000 1.049 299 K CA 1.243 57.512 56.287 -0.030 0.000 0.933 299 K CB -0.344 32.187 32.500 0.052 0.000 0.717 299 K HN 0.355 nan 8.250 nan 0.000 0.442 300 I N 0.235 120.899 120.570 0.158 0.000 2.406 300 I HA -0.157 4.013 4.170 -0.000 0.000 0.249 300 I C 2.432 178.586 176.117 0.061 0.000 1.122 300 I CA 0.721 62.103 61.300 0.137 0.000 1.431 300 I CB -0.194 37.941 38.000 0.225 0.000 1.087 300 I HN 0.091 nan 8.210 nan 0.000 0.424 301 R N 1.331 121.840 120.500 0.015 0.000 2.081 301 R HA -0.192 4.147 4.340 -0.000 0.000 0.235 301 R C 2.129 178.426 176.300 -0.005 0.000 1.131 301 R CA 1.772 57.866 56.100 -0.009 0.000 0.960 301 R CB -0.382 29.884 30.300 -0.057 0.000 0.856 301 R HN 0.533 nan 8.270 nan 0.000 0.436 302 E N 0.499 120.694 120.200 -0.009 0.000 2.401 302 E HA -0.121 4.229 4.350 -0.000 0.000 0.199 302 E C 0.813 177.421 176.600 0.013 0.000 1.023 302 E CA 1.440 57.839 56.400 -0.002 0.000 0.859 302 E CB 0.080 29.774 29.700 -0.010 0.000 0.780 302 E HN 0.272 nan 8.360 nan 0.000 0.523 303 S N -0.492 115.221 115.700 0.021 0.000 2.730 303 S HA 0.526 4.996 4.470 -0.000 0.000 0.244 303 S C 0.422 175.031 174.600 0.015 0.000 1.022 303 S CA -0.321 57.891 58.200 0.021 0.000 1.014 303 S CB 0.877 64.094 63.200 0.028 0.000 0.963 303 S HN 0.376 nan 8.310 nan 0.000 0.540 304 A N 1.312 124.141 122.820 0.015 0.000 2.327 304 A HA 0.789 5.109 4.320 -0.000 0.000 0.283 304 A C 0.382 177.974 177.584 0.014 0.000 1.127 304 A CA -0.381 51.666 52.037 0.016 0.000 0.810 304 A CB 0.878 19.888 19.000 0.017 0.000 1.066 304 A HN 0.348 nan 8.150 nan 0.000 0.492 305 S N 0.000 115.711 115.700 0.018 0.000 2.498 305 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 305 S CA 0.000 58.208 58.200 0.014 0.000 1.107 305 S CB 0.000 63.212 63.200 0.019 0.000 0.593 305 S HN 0.000 nan 8.310 nan 0.000 0.517