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 1mvq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYQHIGINIK SIRSKATTRW DVQNGKVGTA DATA SEQUENCE HISYNSVAKR LSAVVSYPGG SSATVSYDVD LNNILPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST ADAQSLHFTF NQFSQSPKDL ILQGDASTDS DATA SEQUENCE DGNLQLTRVS NGSPQSDSVG RALYYAPVHI WDKSAVVASF DATFTFLIKS DATA SEQUENCE PDREIADGIA FFIANTDSSI PHGSGGRLLG LFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 D N 0.974 121.386 120.400 0.019 0.000 2.357 2 D HA 0.506 5.146 4.640 0.001 0.000 0.242 2 D C -0.262 176.065 176.300 0.044 0.000 1.153 2 D CA 0.702 54.709 54.000 0.011 0.000 0.918 2 D CB 0.785 41.559 40.800 -0.043 0.000 1.181 2 D HN 0.371 nan 8.370 nan 0.000 0.435 3 T N 1.846 116.432 114.554 0.053 0.000 2.756 3 T HA 0.433 4.784 4.350 0.001 0.000 0.290 3 T C -0.129 174.616 174.700 0.075 0.000 0.985 3 T CA -0.569 61.582 62.100 0.085 0.000 0.955 3 T CB 0.431 69.356 68.868 0.095 0.000 0.930 3 T HN 0.098 nan 8.240 nan 0.000 0.451 4 I N 3.868 124.499 120.570 0.100 0.000 2.498 4 I HA 0.475 4.646 4.170 0.001 0.000 0.290 4 I C -0.334 175.870 176.117 0.144 0.000 1.032 4 I CA -0.961 60.377 61.300 0.064 0.000 1.073 4 I CB 1.903 39.814 38.000 -0.150 0.000 1.251 4 I HN 0.291 nan 8.210 nan 0.000 0.426 5 V N 4.967 124.953 119.914 0.120 0.000 2.495 5 V HA 0.887 5.008 4.120 0.001 0.000 0.298 5 V C 0.089 176.268 176.094 0.142 0.000 1.031 5 V CA -0.422 61.967 62.300 0.148 0.000 0.871 5 V CB 1.756 33.662 31.823 0.138 0.000 0.988 5 V HN 0.936 nan 8.190 nan 0.000 0.432 6 A N 4.090 127.021 122.820 0.184 0.000 2.587 6 A HA 0.898 5.219 4.320 0.001 0.000 0.293 6 A C -1.460 176.263 177.584 0.232 0.000 1.087 6 A CA -0.569 51.581 52.037 0.188 0.000 0.692 6 A CB 2.196 21.276 19.000 0.135 0.000 1.291 6 A HN 0.598 nan 8.150 nan 0.000 0.407 7 V N 2.225 122.311 119.914 0.286 0.000 2.378 7 V HA 0.410 4.530 4.120 0.001 0.000 0.288 7 V C -0.168 176.034 176.094 0.179 0.000 1.016 7 V CA -0.379 62.070 62.300 0.248 0.000 0.840 7 V CB 1.221 33.235 31.823 0.318 0.000 0.994 7 V HN 0.995 nan 8.190 nan 0.000 0.431 8 E N 5.270 125.537 120.200 0.112 0.000 2.204 8 E HA 0.665 5.016 4.350 0.001 0.000 0.276 8 E C -1.430 175.151 176.600 -0.033 0.000 0.974 8 E CA -0.959 55.474 56.400 0.055 0.000 0.815 8 E CB 1.846 31.591 29.700 0.075 0.000 1.119 8 E HN 0.345 nan 8.360 nan 0.000 0.393 9 L N 3.050 124.219 121.223 -0.089 0.000 2.297 9 L HA 0.262 4.603 4.340 0.001 0.000 0.277 9 L C -0.722 176.185 176.870 0.062 0.000 1.040 9 L CA -0.266 54.458 54.840 -0.193 0.000 0.867 9 L CB 0.865 42.668 42.059 -0.427 0.000 1.244 9 L HN 0.609 nan 8.230 nan 0.000 0.433 10 D N 1.121 121.532 120.400 0.018 0.000 2.373 10 D HA 0.213 4.854 4.640 0.001 0.000 0.227 10 D C 0.959 177.259 176.300 -0.001 0.000 1.091 10 D CA -0.106 53.828 54.000 -0.108 0.000 0.840 10 D CB 1.518 41.995 40.800 -0.539 0.000 1.060 10 D HN 0.563 nan 8.370 nan 0.000 0.502 11 T N 0.926 115.548 114.554 0.113 0.000 3.086 11 T HA 0.118 4.469 4.350 0.001 0.000 0.250 11 T C 0.246 175.037 174.700 0.153 0.000 1.074 11 T CA -0.147 62.020 62.100 0.112 0.000 0.988 11 T CB -0.218 68.720 68.868 0.118 0.000 0.988 11 T HN 0.350 nan 8.240 nan 0.000 0.530 12 Y N 1.671 121.987 120.300 0.027 0.000 2.361 12 Y HA 0.490 5.041 4.550 0.001 0.000 0.328 12 Y C -3.214 172.738 175.900 0.087 0.000 1.044 12 Y CA -2.785 55.342 58.100 0.045 0.000 1.085 12 Y CB 2.117 40.614 38.460 0.062 0.000 1.194 12 Y HN -0.074 nan 8.280 nan 0.000 0.438 13 P HA 0.219 nan 4.420 nan 0.000 0.276 13 P C -1.442 175.736 177.300 -0.203 0.000 1.264 13 P CA 0.069 63.058 63.100 -0.185 0.000 0.769 13 P CB 0.349 31.908 31.700 -0.235 0.000 0.840 14 N N 1.160 119.881 118.700 0.035 0.000 2.817 14 N HA 0.117 4.858 4.740 0.001 0.000 0.234 14 N C 1.033 176.548 175.510 0.009 0.000 1.066 14 N CA -0.336 52.765 53.050 0.085 0.000 0.926 14 N CB 0.340 38.923 38.487 0.161 0.000 1.176 14 N HN 0.316 nan 8.380 nan 0.000 0.506 15 T N -2.620 111.914 114.554 -0.033 0.000 3.072 15 T HA -0.164 4.187 4.350 0.001 0.000 0.266 15 T C 1.332 176.008 174.700 -0.040 0.000 1.127 15 T CA 0.693 62.755 62.100 -0.062 0.000 1.107 15 T CB -0.060 68.759 68.868 -0.082 0.000 0.910 15 T HN 0.439 nan 8.240 nan 0.000 0.513 16 D N 2.735 123.127 120.400 -0.013 0.000 2.312 16 D HA -0.090 4.551 4.640 0.001 0.000 0.211 16 D C 1.578 177.868 176.300 -0.018 0.000 0.964 16 D CA 0.502 54.495 54.000 -0.012 0.000 0.877 16 D CB -0.428 40.373 40.800 0.002 0.000 0.924 16 D HN 0.763 nan 8.370 nan 0.000 0.515 17 I N -4.610 115.951 120.570 -0.016 0.000 3.889 17 I HA 0.564 4.735 4.170 0.001 0.000 0.332 17 I C 1.108 177.197 176.117 -0.046 0.000 1.493 17 I CA -0.126 61.157 61.300 -0.028 0.000 1.158 17 I CB 0.473 38.463 38.000 -0.016 0.000 1.117 17 I HN 0.009 nan 8.210 nan 0.000 0.411 18 G N 0.711 109.476 108.800 -0.059 0.000 2.143 18 G HA2 -0.236 3.725 3.960 0.001 0.000 0.249 18 G HA3 -0.236 3.725 3.960 0.001 0.000 0.249 18 G C -0.274 174.548 174.900 -0.130 0.000 0.981 18 G CA 0.057 45.105 45.100 -0.087 0.000 0.665 18 G HN 0.506 nan 8.290 nan 0.000 0.528 19 D N 1.669 121.995 120.400 -0.124 0.000 2.399 19 D HA 0.374 5.014 4.640 0.001 0.000 0.241 19 D C -1.222 174.866 176.300 -0.355 0.000 1.133 19 D CA -0.720 53.134 54.000 -0.243 0.000 0.890 19 D CB 0.998 41.758 40.800 -0.065 0.000 1.201 19 D HN 0.227 nan 8.370 nan 0.000 0.432 20 P HA 0.034 nan 4.420 nan 0.000 0.271 20 P C -0.238 176.660 177.300 -0.669 0.000 1.244 20 P CA -0.308 62.367 63.100 -0.709 0.000 0.793 20 P CB 0.468 31.476 31.700 -1.153 0.000 0.984 21 S N -0.160 115.175 115.700 -0.608 0.000 2.767 21 S HA 0.198 4.669 4.470 0.001 0.000 0.253 21 S C -0.168 174.321 174.600 -0.185 0.000 1.082 21 S CA -0.123 57.892 58.200 -0.308 0.000 1.148 21 S CB -1.430 61.686 63.200 -0.140 0.000 0.808 21 S HN 0.462 nan 8.310 nan 0.000 0.466 22 Y N -2.046 118.261 120.300 0.012 0.000 2.638 22 Y HA 0.562 5.113 4.550 0.002 0.000 0.335 22 Y C -0.560 175.453 175.900 0.188 0.000 1.155 22 Y CA -1.867 56.261 58.100 0.047 0.000 1.046 22 Y CB 0.366 38.852 38.460 0.043 0.000 1.303 22 Y HN -0.136 nan 8.280 nan 0.000 0.460 23 Q N 2.690 122.700 119.800 0.350 0.000 2.395 23 Q HA 0.293 4.634 4.340 0.001 0.000 0.271 23 Q C -0.627 175.699 176.000 0.543 0.000 1.026 23 Q CA 0.230 56.209 55.803 0.294 0.000 0.900 23 Q CB 0.383 29.146 28.738 0.042 0.000 1.266 23 Q HN 0.854 nan 8.270 nan 0.000 0.430 24 H N -0.328 119.013 119.070 0.452 0.000 3.037 24 H HA 0.474 5.031 4.556 0.001 0.000 0.336 24 H C -1.549 174.017 175.328 0.396 0.000 1.323 24 H CA -0.945 55.379 56.048 0.460 0.000 1.159 24 H CB 0.709 30.670 29.762 0.333 0.000 1.882 24 H HN 0.675 nan 8.280 nan 0.000 0.535 25 I N 0.899 121.662 120.570 0.322 0.000 2.498 25 I HA 0.687 4.858 4.170 0.001 0.000 0.301 25 I C -0.321 175.912 176.117 0.192 0.000 0.984 25 I CA -0.290 61.059 61.300 0.082 0.000 1.204 25 I CB 1.465 39.386 38.000 -0.133 0.000 1.362 25 I HN 0.847 nan 8.210 nan 0.000 0.471 26 G N 6.949 115.839 108.800 0.150 0.000 2.660 26 G HA2 0.611 4.572 3.960 0.001 0.000 0.294 26 G HA3 0.611 4.572 3.960 0.001 0.000 0.294 26 G C -1.582 173.387 174.900 0.115 0.000 1.369 26 G CA -0.626 44.572 45.100 0.165 0.000 0.912 26 G HN 0.571 nan 8.290 nan 0.000 0.479 27 I N 1.557 122.171 120.570 0.074 0.000 2.362 27 I HA 0.290 4.460 4.170 0.001 0.000 0.289 27 I C -0.920 175.197 176.117 0.001 0.000 0.994 27 I CA -0.943 60.397 61.300 0.068 0.000 1.158 27 I CB 1.896 39.942 38.000 0.076 0.000 1.315 27 I HN 0.187 nan 8.210 nan 0.000 0.451 28 N N 7.608 126.352 118.700 0.073 0.000 2.417 28 N HA 0.484 5.225 4.740 0.001 0.000 0.274 28 N C -0.953 174.620 175.510 0.105 0.000 0.987 28 N CA -0.428 52.667 53.050 0.075 0.000 0.912 28 N CB 2.166 40.770 38.487 0.194 0.000 1.177 28 N HN 0.329 nan 8.380 nan 0.000 0.490 29 I N 2.447 123.040 120.570 0.039 0.000 2.437 29 I HA 0.205 4.375 4.170 0.001 0.000 0.279 29 I C 0.625 176.793 176.117 0.085 0.000 1.028 29 I CA -0.282 61.073 61.300 0.091 0.000 1.142 29 I CB 0.645 38.693 38.000 0.080 0.000 1.266 29 I HN 0.585 nan 8.210 nan 0.000 0.461 30 K N 1.715 122.224 120.400 0.182 0.000 3.274 30 K HA -0.192 4.129 4.320 0.001 0.000 0.300 30 K C 0.219 176.824 176.600 0.008 0.000 1.230 30 K CA 0.991 57.395 56.287 0.196 0.000 0.884 30 K CB -0.826 31.747 32.500 0.122 0.000 1.242 30 K HN 0.649 nan 8.250 nan 0.000 0.467 31 S N -0.780 114.746 115.700 -0.289 0.000 2.552 31 S HA 0.426 4.897 4.470 0.001 0.000 0.272 31 S C 0.049 174.045 174.600 -1.006 0.000 1.150 31 S CA -0.742 56.993 58.200 -0.775 0.000 0.849 31 S CB 1.621 64.615 63.200 -0.344 0.000 1.113 31 S HN 0.162 nan 8.310 nan 0.000 0.458 32 I N 2.792 122.669 120.570 -1.154 0.000 2.830 32 I HA 0.208 4.379 4.170 0.001 0.000 0.263 32 I C 0.947 176.941 176.117 -0.206 0.000 1.230 32 I CA 0.964 61.967 61.300 -0.496 0.000 1.480 32 I CB -0.147 37.691 38.000 -0.269 0.000 1.095 32 I HN 0.538 nan 8.210 nan 0.000 0.455 33 R N 1.102 121.467 120.500 -0.226 0.000 2.308 33 R HA 0.258 4.599 4.340 0.001 0.000 0.325 33 R C 0.267 176.495 176.300 -0.120 0.000 1.161 33 R CA -0.199 55.820 56.100 -0.134 0.000 1.022 33 R CB 0.116 30.340 30.300 -0.127 0.000 1.091 33 R HN 0.181 nan 8.270 nan 0.000 0.497 34 S N 2.706 118.359 115.700 -0.077 0.000 2.558 34 S HA -0.020 4.451 4.470 0.001 0.000 0.291 34 S C 1.204 175.726 174.600 -0.129 0.000 1.306 34 S CA -0.197 57.960 58.200 -0.072 0.000 1.056 34 S CB 0.722 63.921 63.200 -0.002 0.000 0.836 34 S HN 0.439 nan 8.310 nan 0.000 0.504 35 K N 0.876 121.136 120.400 -0.233 0.000 2.296 35 K HA 0.182 4.503 4.320 0.001 0.000 0.200 35 K C 0.596 177.038 176.600 -0.262 0.000 1.048 35 K CA 0.521 56.584 56.287 -0.373 0.000 0.966 35 K CB -0.152 31.787 32.500 -0.935 0.000 0.754 35 K HN 0.686 nan 8.250 nan 0.000 0.466 36 A N 0.838 123.559 122.820 -0.164 0.000 2.517 36 A HA 0.538 4.859 4.320 0.001 0.000 0.297 36 A C -0.544 177.064 177.584 0.040 0.000 1.050 36 A CA -0.604 51.426 52.037 -0.011 0.000 0.694 36 A CB 1.331 20.377 19.000 0.076 0.000 1.277 36 A HN 0.127 nan 8.150 nan 0.000 0.400 37 T N -1.319 113.280 114.554 0.074 0.000 2.883 37 T HA 0.897 5.248 4.350 0.001 0.000 0.296 37 T C -0.494 174.309 174.700 0.171 0.000 1.117 37 T CA -0.633 61.547 62.100 0.133 0.000 1.006 37 T CB 1.978 70.895 68.868 0.082 0.000 1.191 37 T HN 0.800 nan 8.240 nan 0.000 0.508 38 T N 0.879 115.574 114.554 0.236 0.000 2.933 38 T HA 0.523 4.874 4.350 0.001 0.000 0.305 38 T C -0.445 174.449 174.700 0.324 0.000 1.092 38 T CA -0.833 61.402 62.100 0.225 0.000 1.008 38 T CB 2.046 71.008 68.868 0.158 0.000 1.102 38 T HN 0.860 nan 8.240 nan 0.000 0.469 39 R N 1.270 121.899 120.500 0.215 0.000 2.585 39 R HA 0.240 4.580 4.340 0.001 0.000 0.275 39 R C -1.322 175.152 176.300 0.290 0.000 1.018 39 R CA 0.008 56.185 56.100 0.129 0.000 1.072 39 R CB 0.403 30.470 30.300 -0.389 0.000 0.953 39 R HN 0.677 nan 8.270 nan 0.000 0.419 40 W N 5.483 126.862 121.300 0.133 0.000 2.968 40 W HA 0.291 4.952 4.660 0.001 0.000 0.337 40 W C -1.785 174.815 176.519 0.135 0.000 1.060 40 W CA -1.030 56.391 57.345 0.126 0.000 1.240 40 W CB 1.366 30.906 29.460 0.133 0.000 1.370 40 W HN 0.551 nan 8.180 nan 0.000 0.459 41 D N 5.189 125.463 120.400 -0.211 0.000 2.359 41 D HA 0.208 4.849 4.640 0.001 0.000 0.230 41 D C -0.098 175.836 176.300 -0.610 0.000 1.118 41 D CA -0.079 53.720 54.000 -0.334 0.000 0.844 41 D CB 1.886 42.608 40.800 -0.129 0.000 1.059 41 D HN 0.086 nan 8.370 nan 0.000 0.493 42 V N 3.242 122.693 119.914 -0.771 0.000 2.585 42 V HA -0.042 4.079 4.120 0.001 0.000 0.296 42 V C 0.759 176.654 176.094 -0.330 0.000 1.035 42 V CA 0.087 61.993 62.300 -0.657 0.000 1.084 42 V CB 0.531 32.030 31.823 -0.540 0.000 0.953 42 V HN 0.356 nan 8.190 nan 0.000 0.483 43 Q N 3.580 123.159 119.800 -0.368 0.000 2.430 43 Q HA 0.229 4.570 4.340 0.001 0.000 0.245 43 Q C -0.017 175.834 176.000 -0.249 0.000 1.021 43 Q CA -0.516 54.999 55.803 -0.480 0.000 0.867 43 Q CB 0.714 28.877 28.738 -0.960 0.000 1.210 43 Q HN 0.683 nan 8.270 nan 0.000 0.487 44 N N 1.381 120.000 118.700 -0.135 0.000 2.414 44 N HA -0.027 4.714 4.740 0.001 0.000 0.268 44 N C 0.789 176.276 175.510 -0.039 0.000 1.286 44 N CA 1.723 54.746 53.050 -0.045 0.000 0.896 44 N CB 0.557 39.020 38.487 -0.041 0.000 1.093 44 N HN 0.895 nan 8.380 nan 0.000 0.480 45 G N 2.372 111.182 108.800 0.016 0.000 2.176 45 G HA2 -0.205 3.756 3.960 0.001 0.000 0.232 45 G HA3 -0.205 3.756 3.960 0.001 0.000 0.232 45 G C -0.137 174.772 174.900 0.015 0.000 0.986 45 G CA -0.025 45.086 45.100 0.020 0.000 0.643 45 G HN 0.584 nan 8.290 nan 0.000 0.522 46 K N 0.357 120.755 120.400 -0.004 0.000 2.156 46 K HA 0.685 5.006 4.320 0.001 0.000 0.250 46 K C 0.243 176.929 176.600 0.144 0.000 0.955 46 K CA -0.779 55.513 56.287 0.008 0.000 0.855 46 K CB 2.234 34.637 32.500 -0.162 0.000 1.101 46 K HN 0.101 nan 8.250 nan 0.000 0.434 47 V N 1.725 121.700 119.914 0.101 0.000 2.461 47 V HA 0.352 4.473 4.120 0.001 0.000 0.275 47 V C 0.832 176.872 176.094 -0.090 0.000 1.047 47 V CA -0.342 61.953 62.300 -0.008 0.000 0.955 47 V CB 0.997 32.810 31.823 -0.017 0.000 0.988 47 V HN 0.861 nan 8.190 nan 0.000 0.471 48 G N 3.269 111.653 108.800 -0.694 0.000 2.537 48 G HA2 0.701 4.662 3.960 0.001 0.000 0.323 48 G HA3 0.701 4.662 3.960 0.001 0.000 0.323 48 G C -0.724 173.533 174.900 -1.071 0.000 1.207 48 G CA -0.467 43.946 45.100 -1.146 0.000 0.976 48 G HN 0.579 nan 8.290 nan 0.000 0.487 49 T N -0.224 113.953 114.554 -0.630 0.000 2.886 49 T HA 0.677 5.028 4.350 0.001 0.000 0.292 49 T C -0.347 174.079 174.700 -0.455 0.000 1.012 49 T CA -0.132 61.692 62.100 -0.460 0.000 0.982 49 T CB 1.726 70.377 68.868 -0.363 0.000 1.018 49 T HN 0.958 nan 8.240 nan 0.000 0.451 50 A N 2.802 125.215 122.820 -0.678 0.000 2.350 50 A HA 0.786 5.106 4.320 0.001 0.000 0.324 50 A C -1.034 176.127 177.584 -0.706 0.000 1.118 50 A CA -0.729 50.880 52.037 -0.712 0.000 0.783 50 A CB 0.896 19.264 19.000 -1.054 0.000 1.236 50 A HN 0.886 nan 8.150 nan 0.000 0.457 51 H N 1.384 120.332 119.070 -0.202 0.000 2.589 51 H HA 0.568 5.124 4.556 0.001 0.000 0.351 51 H C -1.303 173.983 175.328 -0.070 0.000 1.074 51 H CA -0.243 55.739 56.048 -0.110 0.000 1.203 51 H CB 1.688 31.404 29.762 -0.077 0.000 1.558 51 H HN 0.545 nan 8.280 nan 0.000 0.522 52 I N 1.570 122.188 120.570 0.079 0.000 2.545 52 I HA 0.328 4.499 4.170 0.001 0.000 0.292 52 I C -0.267 175.905 176.117 0.091 0.000 1.040 52 I CA -0.262 61.092 61.300 0.089 0.000 1.068 52 I CB 2.082 40.127 38.000 0.075 0.000 1.251 52 I HN 0.361 nan 8.210 nan 0.000 0.424 53 S N 3.958 119.685 115.700 0.045 0.000 2.556 53 S HA 0.679 5.149 4.470 0.001 0.000 0.271 53 S C -1.743 172.754 174.600 -0.172 0.000 1.135 53 S CA -0.702 57.444 58.200 -0.090 0.000 0.858 53 S CB 2.305 65.453 63.200 -0.086 0.000 1.114 53 S HN 0.519 nan 8.310 nan 0.000 0.468 54 Y N 1.918 121.849 120.300 -0.615 0.000 2.552 54 Y HA 0.608 5.159 4.550 0.001 0.000 0.337 54 Y C -1.585 174.060 175.900 -0.426 0.000 1.094 54 Y CA -0.595 57.166 58.100 -0.564 0.000 1.028 54 Y CB 1.464 39.374 38.460 -0.916 0.000 1.321 54 Y HN 0.717 nan 8.280 nan 0.000 0.456 55 N N 2.085 120.186 118.700 -0.998 0.000 2.287 55 N HA 0.157 4.898 4.740 0.001 0.000 0.289 55 N C -0.283 174.678 175.510 -0.916 0.000 1.066 55 N CA 0.190 52.839 53.050 -0.668 0.000 0.841 55 N CB 2.298 40.558 38.487 -0.379 0.000 1.599 55 N HN 0.742 nan 8.380 nan 0.000 0.476 56 S N 1.515 116.941 115.700 -0.458 0.000 2.515 56 S HA -0.025 4.446 4.470 0.001 0.000 0.231 56 S C 1.537 176.027 174.600 -0.184 0.000 0.987 56 S CA 0.619 58.681 58.200 -0.230 0.000 0.936 56 S CB -0.130 63.092 63.200 0.036 0.000 0.766 56 S HN 0.315 nan 8.310 nan 0.000 0.528 57 V N 1.784 121.578 119.914 -0.200 0.000 2.379 57 V HA 0.104 4.224 4.120 0.001 0.000 0.243 57 V C 3.068 179.066 176.094 -0.158 0.000 1.035 57 V CA 1.417 63.632 62.300 -0.142 0.000 1.035 57 V CB -1.254 30.499 31.823 -0.117 0.000 0.673 57 V HN 0.616 nan 8.190 nan 0.000 0.457 58 A N -1.067 121.622 122.820 -0.217 0.000 1.968 58 A HA -0.119 4.202 4.320 0.001 0.000 0.217 58 A C 1.369 178.838 177.584 -0.192 0.000 1.169 58 A CA 1.101 53.022 52.037 -0.193 0.000 0.638 58 A CB -0.354 18.517 19.000 -0.214 0.000 0.812 58 A HN 0.566 nan 8.150 nan 0.000 0.446 59 K N -1.509 118.715 120.400 -0.292 0.000 3.077 59 K HA -0.195 4.126 4.320 0.001 0.000 0.264 59 K C -0.019 176.568 176.600 -0.023 0.000 1.008 59 K CA 1.032 57.237 56.287 -0.136 0.000 0.740 59 K CB -1.291 31.194 32.500 -0.025 0.000 1.273 59 K HN 0.657 nan 8.250 nan 0.000 0.477 60 R N 1.374 121.817 120.500 -0.096 0.000 2.473 60 R HA 0.302 4.643 4.340 0.001 0.000 0.303 60 R C -1.250 175.141 176.300 0.152 0.000 1.002 60 R CA -0.863 55.252 56.100 0.026 0.000 0.884 60 R CB 0.865 31.143 30.300 -0.036 0.000 1.173 60 R HN 0.117 nan 8.270 nan 0.000 0.464 61 L N 3.422 124.829 121.223 0.307 0.000 2.265 61 L HA 0.473 4.814 4.340 0.001 0.000 0.288 61 L C -1.174 175.821 176.870 0.210 0.000 1.058 61 L CA 0.530 55.570 54.840 0.334 0.000 0.809 61 L CB 1.568 43.837 42.059 0.351 0.000 1.179 61 L HN 0.602 nan 8.230 nan 0.000 0.429 62 S N 3.590 119.377 115.700 0.145 0.000 2.568 62 S HA 0.969 5.440 4.470 0.001 0.000 0.293 62 S C -0.838 173.824 174.600 0.103 0.000 1.089 62 S CA -0.417 57.847 58.200 0.107 0.000 0.945 62 S CB 1.847 65.079 63.200 0.053 0.000 1.077 62 S HN 0.946 nan 8.310 nan 0.000 0.485 63 A N 1.157 124.028 122.820 0.084 0.000 2.475 63 A HA 0.873 5.194 4.320 0.001 0.000 0.301 63 A C -1.324 176.270 177.584 0.016 0.000 1.059 63 A CA -0.809 51.260 52.037 0.054 0.000 0.710 63 A CB 1.632 20.666 19.000 0.057 0.000 1.288 63 A HN 0.843 nan 8.150 nan 0.000 0.408 64 V N 2.177 122.089 119.914 -0.003 0.000 2.709 64 V HA 0.793 4.914 4.120 0.001 0.000 0.308 64 V C -1.276 174.755 176.094 -0.106 0.000 1.062 64 V CA -0.486 61.800 62.300 -0.022 0.000 0.901 64 V CB 1.771 33.613 31.823 0.032 0.000 1.003 64 V HN 1.598 nan 8.190 nan 0.000 0.425 65 V N 6.650 126.463 119.914 -0.169 0.000 2.540 65 V HA 0.968 5.089 4.120 0.001 0.000 0.302 65 V C -0.369 175.645 176.094 -0.134 0.000 1.035 65 V CA 0.558 62.699 62.300 -0.264 0.000 0.873 65 V CB 2.217 33.693 31.823 -0.577 0.000 0.992 65 V HN 1.362 nan 8.190 nan 0.000 0.428 66 S N 5.430 121.038 115.700 -0.152 0.000 2.595 66 S HA 0.811 5.282 4.470 0.001 0.000 0.281 66 S C -1.498 172.991 174.600 -0.186 0.000 1.117 66 S CA -0.680 57.486 58.200 -0.057 0.000 0.873 66 S CB 1.785 64.991 63.200 0.011 0.000 1.108 66 S HN 0.684 nan 8.310 nan 0.000 0.477 67 Y N 0.285 120.643 120.300 0.096 0.000 2.509 67 Y HA 0.597 5.148 4.550 0.001 0.000 0.341 67 Y C -2.490 173.427 175.900 0.028 0.000 1.038 67 Y CA -2.176 55.951 58.100 0.044 0.000 1.089 67 Y CB 1.069 39.572 38.460 0.071 0.000 1.241 67 Y HN 0.495 nan 8.280 nan 0.000 0.468 68 P HA 0.163 nan 4.420 nan 0.000 0.264 68 P C 0.396 177.755 177.300 0.098 0.000 1.183 68 P CA 1.426 64.590 63.100 0.106 0.000 0.763 68 P CB 0.383 32.130 31.700 0.079 0.000 0.807 69 G N 1.896 110.739 108.800 0.072 0.000 2.148 69 G HA2 0.068 4.029 3.960 0.001 0.000 0.203 69 G HA3 0.068 4.029 3.960 0.001 0.000 0.203 69 G C 0.714 175.651 174.900 0.061 0.000 0.993 69 G CA 0.079 45.212 45.100 0.055 0.000 0.661 69 G HN 1.049 nan 8.290 nan 0.000 0.518 70 G N -1.330 107.516 108.800 0.076 0.000 2.179 70 G HA2 0.105 4.066 3.960 0.001 0.000 0.220 70 G HA3 0.105 4.066 3.960 0.001 0.000 0.220 70 G C 0.465 175.420 174.900 0.090 0.000 0.990 70 G CA 1.188 46.330 45.100 0.070 0.000 0.646 70 G HN 2.147 nan 8.290 nan 0.000 0.517 71 S N 0.541 116.320 115.700 0.132 0.000 2.430 71 S HA 0.690 5.160 4.470 0.001 0.000 0.289 71 S C 0.202 174.922 174.600 0.201 0.000 1.143 71 S CA 0.861 59.161 58.200 0.166 0.000 1.067 71 S CB 0.899 64.222 63.200 0.204 0.000 0.964 71 S HN 1.840 nan 8.310 nan 0.000 0.485 72 S N 3.596 119.393 115.700 0.162 0.000 2.546 72 S HA 0.856 5.327 4.470 0.001 0.000 0.274 72 S C -0.893 173.791 174.600 0.139 0.000 1.121 72 S CA -0.649 57.635 58.200 0.140 0.000 0.887 72 S CB 1.600 64.851 63.200 0.085 0.000 1.094 72 S HN 1.227 nan 8.310 nan 0.000 0.474 73 A N 1.962 124.853 122.820 0.117 0.000 2.393 73 A HA 0.899 5.219 4.320 0.001 0.000 0.306 73 A C -0.089 177.518 177.584 0.038 0.000 1.050 73 A CA -0.550 51.553 52.037 0.110 0.000 0.724 73 A CB 1.478 20.594 19.000 0.193 0.000 1.248 73 A HN 1.611 nan 8.150 nan 0.000 0.424 74 T N -1.389 113.196 114.554 0.051 0.000 2.907 74 T HA 0.769 5.120 4.350 0.001 0.000 0.292 74 T C -0.948 173.787 174.700 0.059 0.000 1.043 74 T CA -0.806 61.317 62.100 0.039 0.000 1.003 74 T CB 1.487 70.379 68.868 0.039 0.000 1.084 74 T HN 1.726 nan 8.240 nan 0.000 0.483 75 V N 1.549 121.501 119.914 0.063 0.000 2.932 75 V HA 0.857 4.978 4.120 0.001 0.000 0.307 75 V C -1.121 175.038 176.094 0.109 0.000 1.147 75 V CA -0.082 62.273 62.300 0.092 0.000 0.951 75 V CB 2.282 34.166 31.823 0.101 0.000 1.031 75 V HN 1.565 nan 8.190 nan 0.000 0.426 76 S N 5.097 120.878 115.700 0.134 0.000 2.588 76 S HA 0.858 5.328 4.470 0.001 0.000 0.275 76 S C -1.530 173.221 174.600 0.253 0.000 1.130 76 S CA -0.663 57.633 58.200 0.160 0.000 0.855 76 S CB 2.103 65.365 63.200 0.102 0.000 1.116 76 S HN 1.416 nan 8.310 nan 0.000 0.472 77 Y N 0.580 120.934 120.300 0.090 0.000 2.442 77 Y HA 0.469 5.020 4.550 0.001 0.000 0.330 77 Y C -1.954 174.007 175.900 0.102 0.000 1.100 77 Y CA -0.804 57.349 58.100 0.089 0.000 1.034 77 Y CB 1.689 40.208 38.460 0.098 0.000 1.285 77 Y HN 0.780 nan 8.280 nan 0.000 0.440 78 D N 4.631 124.721 120.400 -0.516 0.000 2.295 78 D HA 0.494 5.135 4.640 0.001 0.000 0.248 78 D C -1.105 174.903 176.300 -0.488 0.000 1.154 78 D CA 0.404 54.193 54.000 -0.352 0.000 0.857 78 D CB 1.832 42.484 40.800 -0.246 0.000 1.117 78 D HN 0.392 nan 8.370 nan 0.000 0.468 79 V N 2.151 121.993 119.914 -0.120 0.000 3.023 79 V HA 0.172 4.292 4.120 0.001 0.000 0.294 79 V C -1.778 174.400 176.094 0.139 0.000 1.324 79 V CA -0.888 61.410 62.300 -0.004 0.000 0.979 79 V CB 2.632 34.539 31.823 0.140 0.000 1.093 79 V HN 0.366 nan 8.190 nan 0.000 0.434 80 D N 4.937 125.396 120.400 0.098 0.000 2.411 80 D HA 0.304 4.945 4.640 0.001 0.000 0.225 80 D C 1.040 177.403 176.300 0.105 0.000 1.156 80 D CA -0.009 54.065 54.000 0.124 0.000 0.874 80 D CB 1.094 41.920 40.800 0.043 0.000 1.034 80 D HN 0.548 nan 8.370 nan 0.000 0.502 81 L N 3.191 124.489 121.223 0.126 0.000 2.275 81 L HA -0.102 4.239 4.340 0.001 0.000 0.215 81 L C 1.563 178.482 176.870 0.081 0.000 1.119 81 L CA 0.319 55.186 54.840 0.045 0.000 0.790 81 L CB -0.217 41.752 42.059 -0.152 0.000 0.919 81 L HN 0.313 nan 8.230 nan 0.000 0.443 82 N N 0.212 118.898 118.700 -0.022 0.000 2.364 82 N HA -0.151 4.590 4.740 0.001 0.000 0.183 82 N C 1.215 176.544 175.510 -0.302 0.000 1.022 82 N CA 0.921 53.739 53.050 -0.386 0.000 0.883 82 N CB -0.137 38.054 38.487 -0.492 0.000 0.965 82 N HN 0.268 nan 8.380 nan 0.000 0.438 83 N N -0.271 118.368 118.700 -0.101 0.000 2.235 83 N HA 0.128 4.868 4.740 0.001 0.000 0.209 83 N C 0.373 175.911 175.510 0.048 0.000 1.122 83 N CA 0.103 53.127 53.050 -0.043 0.000 0.845 83 N CB 0.762 39.227 38.487 -0.035 0.000 1.004 83 N HN 0.200 nan 8.380 nan 0.000 0.499 84 I N -0.171 120.456 120.570 0.095 0.000 3.570 84 I HA 0.200 4.371 4.170 0.001 0.000 0.270 84 I C 0.811 177.038 176.117 0.183 0.000 1.162 84 I CA 0.392 61.770 61.300 0.130 0.000 1.413 84 I CB -0.190 37.886 38.000 0.127 0.000 1.437 84 I HN -0.091 nan 8.210 nan 0.000 0.457 85 L N 2.969 124.346 121.223 0.257 0.000 2.379 85 L HA 0.334 4.674 4.340 0.001 0.000 0.269 85 L C -2.111 175.046 176.870 0.479 0.000 1.084 85 L CA -1.554 53.468 54.840 0.303 0.000 0.802 85 L CB 0.998 43.224 42.059 0.277 0.000 1.175 85 L HN -0.052 nan 8.230 nan 0.000 0.448 86 P HA 0.029 nan 4.420 nan 0.000 0.275 86 P C 0.122 177.247 177.300 -0.292 0.000 1.266 86 P CA -0.386 62.835 63.100 0.202 0.000 0.793 86 P CB 0.723 32.485 31.700 0.103 0.000 1.074 87 E N -0.123 119.566 120.200 -0.851 0.000 2.110 87 E HA -0.134 4.216 4.350 0.001 0.000 0.193 87 E C -0.423 175.606 176.600 -0.953 0.000 0.988 87 E CA 0.909 56.241 56.400 -1.781 0.000 0.804 87 E CB 0.006 28.880 29.700 -1.377 0.000 0.745 87 E HN 0.394 nan 8.360 nan 0.000 0.458 88 W N 0.561 121.651 121.300 -0.350 0.000 2.587 88 W HA 0.417 5.078 4.660 0.001 0.000 0.324 88 W C -0.629 175.806 176.519 -0.140 0.000 1.040 88 W CA -0.914 56.318 57.345 -0.189 0.000 1.222 88 W CB 1.726 31.075 29.460 -0.184 0.000 1.381 88 W HN -0.158 nan 8.180 nan 0.000 0.483 89 V N 0.290 120.278 119.914 0.123 0.000 3.160 89 V HA 0.698 4.818 4.120 0.001 0.000 0.310 89 V C -0.667 175.438 176.094 0.019 0.000 1.181 89 V CA -1.794 60.527 62.300 0.035 0.000 1.047 89 V CB 2.140 33.946 31.823 -0.028 0.000 1.068 89 V HN 0.587 nan 8.190 nan 0.000 0.441 90 R N 0.321 120.788 120.500 -0.055 0.000 2.778 90 R HA 0.858 5.199 4.340 0.001 0.000 0.277 90 R C -0.997 175.147 176.300 -0.261 0.000 0.977 90 R CA -0.601 55.436 56.100 -0.104 0.000 0.950 90 R CB 2.266 32.507 30.300 -0.098 0.000 1.165 90 R HN 0.996 nan 8.270 nan 0.000 0.474 91 V N -1.300 118.438 119.914 -0.294 0.000 2.815 91 V HA 1.012 5.132 4.120 0.001 0.000 0.314 91 V C -0.036 175.814 176.094 -0.407 0.000 1.064 91 V CA -0.440 61.559 62.300 -0.501 0.000 0.952 91 V CB 1.699 33.196 31.823 -0.542 0.000 1.020 91 V HN 0.913 nan 8.190 nan 0.000 0.439 92 G N 1.993 110.262 108.800 -0.886 0.000 2.600 92 G HA2 0.643 4.604 3.960 0.001 0.000 0.293 92 G HA3 0.643 4.604 3.960 0.001 0.000 0.293 92 G C -2.004 172.366 174.900 -0.882 0.000 1.408 92 G CA -0.983 43.613 45.100 -0.840 0.000 0.782 92 G HN 0.894 nan 8.290 nan 0.000 0.482 93 L N 0.938 121.832 121.223 -0.548 0.000 2.386 93 L HA 0.747 5.087 4.340 0.001 0.000 0.271 93 L C 0.154 176.990 176.870 -0.057 0.000 0.993 93 L CA -0.874 53.718 54.840 -0.413 0.000 0.819 93 L CB 2.412 43.997 42.059 -0.789 0.000 1.294 93 L HN 0.787 nan 8.230 nan 0.000 0.414 94 S N 1.581 117.256 115.700 -0.041 0.000 2.599 94 S HA 0.994 5.464 4.470 0.001 0.000 0.287 94 S C -0.825 173.689 174.600 -0.144 0.000 1.105 94 S CA -0.523 57.613 58.200 -0.107 0.000 0.899 94 S CB 2.657 65.692 63.200 -0.276 0.000 1.100 94 S HN 0.884 nan 8.310 nan 0.000 0.482 95 A N 0.935 123.676 122.820 -0.131 0.000 2.599 95 A HA 0.958 5.279 4.320 0.001 0.000 0.290 95 A C -0.545 176.989 177.584 -0.084 0.000 1.101 95 A CA -0.352 51.626 52.037 -0.098 0.000 0.674 95 A CB 1.100 20.051 19.000 -0.082 0.000 1.277 95 A HN 2.187 nan 8.150 nan 0.000 0.419 96 S N -0.828 114.838 115.700 -0.056 0.000 2.596 96 S HA 0.905 5.376 4.470 0.001 0.000 0.270 96 S C -0.462 174.119 174.600 -0.033 0.000 1.155 96 S CA 0.104 58.272 58.200 -0.053 0.000 0.827 96 S CB 1.382 64.546 63.200 -0.060 0.000 1.130 96 S HN 2.188 nan 8.310 nan 0.000 0.467 97 T N -2.027 112.502 114.554 -0.041 0.000 2.887 97 T HA 0.933 5.284 4.350 0.001 0.000 0.292 97 T C 0.379 175.037 174.700 -0.070 0.000 1.087 97 T CA -0.224 61.852 62.100 -0.041 0.000 1.009 97 T CB 1.277 70.128 68.868 -0.029 0.000 1.203 97 T HN 1.349 nan 8.240 nan 0.000 0.518 98 G N -0.248 108.492 108.800 -0.099 0.000 3.382 98 G HA2 0.453 4.413 3.960 0.001 0.000 0.183 98 G HA3 0.453 4.413 3.960 0.001 0.000 0.183 98 G C 0.463 175.253 174.900 -0.183 0.000 1.246 98 G CA -0.045 44.972 45.100 -0.138 0.000 0.828 98 G HN 0.809 nan 8.290 nan 0.000 0.728 99 L N -0.460 120.596 121.223 -0.279 0.000 2.046 99 L HA 0.296 4.637 4.340 0.001 0.000 0.208 99 L C 0.556 177.123 176.870 -0.505 0.000 1.077 99 L CA 1.083 55.673 54.840 -0.417 0.000 0.747 99 L CB -0.614 41.106 42.059 -0.564 0.000 0.896 99 L HN 0.325 nan 8.230 nan 0.000 0.432 100 Y N 0.589 120.780 120.300 -0.183 0.000 2.403 100 Y HA 0.516 5.066 4.550 0.001 0.000 0.323 100 Y C 0.326 176.165 175.900 -0.100 0.000 1.226 100 Y CA -0.893 57.128 58.100 -0.131 0.000 1.235 100 Y CB 0.787 39.154 38.460 -0.155 0.000 1.248 100 Y HN 0.069 nan 8.280 nan 0.000 0.489 101 K N 0.286 120.764 120.400 0.130 0.000 2.522 101 K HA 0.740 5.061 4.320 0.001 0.000 0.275 101 K C -1.759 174.882 176.600 0.068 0.000 1.006 101 K CA -1.028 55.294 56.287 0.058 0.000 0.890 101 K CB 3.284 35.799 32.500 0.025 0.000 1.475 101 K HN 0.768 nan 8.250 nan 0.000 0.441 102 E N -0.221 120.011 120.200 0.053 0.000 2.401 102 E HA 0.171 4.521 4.350 0.001 0.000 0.280 102 E C -1.208 175.425 176.600 0.057 0.000 1.039 102 E CA -1.001 55.437 56.400 0.063 0.000 0.814 102 E CB 1.329 31.078 29.700 0.081 0.000 1.275 102 E HN 0.709 nan 8.360 nan 0.000 0.448 103 T N -0.304 114.290 114.554 0.067 0.000 2.918 103 T HA 0.299 4.650 4.350 0.001 0.000 0.302 103 T C -0.113 174.638 174.700 0.086 0.000 1.045 103 T CA -0.466 61.673 62.100 0.066 0.000 1.114 103 T CB 0.037 68.949 68.868 0.074 0.000 0.965 103 T HN 0.511 nan 8.240 nan 0.000 0.540 104 N N 1.218 119.954 118.700 0.060 0.000 2.918 104 N HA 0.285 5.025 4.740 0.001 0.000 0.270 104 N C -1.121 174.422 175.510 0.054 0.000 1.536 104 N CA -0.521 52.567 53.050 0.064 0.000 0.877 104 N CB 1.107 39.600 38.487 0.011 0.000 1.190 104 N HN 0.589 nan 8.380 nan 0.000 0.492 105 T N 1.561 116.184 114.554 0.114 0.000 2.799 105 T HA 0.377 4.728 4.350 0.001 0.000 0.286 105 T C 0.081 174.870 174.700 0.148 0.000 0.973 105 T CA -0.321 61.834 62.100 0.092 0.000 1.035 105 T CB 1.025 69.960 68.868 0.111 0.000 0.932 105 T HN 0.104 nan 8.240 nan 0.000 0.469 106 I N 4.464 125.073 120.570 0.065 0.000 2.354 106 I HA 0.264 4.435 4.170 0.001 0.000 0.292 106 I C 0.462 176.727 176.117 0.246 0.000 0.989 106 I CA -0.541 60.844 61.300 0.143 0.000 1.188 106 I CB 1.438 39.403 38.000 -0.059 0.000 1.342 106 I HN 0.575 nan 8.210 nan 0.000 0.457 107 L N 4.446 125.882 121.223 0.355 0.000 2.408 107 L HA 0.132 4.472 4.340 0.001 0.000 0.215 107 L C 0.738 177.897 176.870 0.482 0.000 1.081 107 L CA 0.611 55.672 54.840 0.370 0.000 0.840 107 L CB -0.002 42.197 42.059 0.234 0.000 1.002 107 L HN 0.798 nan 8.230 nan 0.000 0.468 108 S N -2.631 113.388 115.700 0.532 0.000 2.567 108 S HA 0.560 5.031 4.470 0.001 0.000 0.270 108 S C -2.126 172.891 174.600 0.695 0.000 1.152 108 S CA -0.742 57.758 58.200 0.500 0.000 0.835 108 S CB 1.760 65.141 63.200 0.301 0.000 1.115 108 S HN 0.089 nan 8.310 nan 0.000 0.459 109 W N 1.497 123.066 121.300 0.448 0.000 3.615 109 W HA 0.720 5.380 4.660 0.001 0.000 0.319 109 W C -1.813 174.959 176.519 0.421 0.000 1.172 109 W CA -0.397 57.249 57.345 0.502 0.000 1.240 109 W CB 1.445 31.285 29.460 0.633 0.000 1.313 109 W HN 0.867 nan 8.180 nan 0.000 0.487 110 S N 4.959 120.847 115.700 0.312 0.000 2.548 110 S HA 0.833 5.304 4.470 0.001 0.000 0.286 110 S C -1.848 172.587 174.600 -0.274 0.000 1.098 110 S CA -0.509 57.618 58.200 -0.121 0.000 0.930 110 S CB 2.089 65.311 63.200 0.037 0.000 1.070 110 S HN 0.349 nan 8.310 nan 0.000 0.480 111 F N 1.139 120.512 119.950 -0.961 0.000 2.608 111 F HA 0.632 5.160 4.527 0.001 0.000 0.309 111 F C -1.078 174.397 175.800 -0.543 0.000 1.103 111 F CA -0.019 57.515 58.000 -0.777 0.000 0.954 111 F CB 1.781 40.046 39.000 -1.225 0.000 1.267 111 F HN 0.488 nan 8.300 nan 0.000 0.444 112 T N 3.343 117.327 114.554 -0.951 0.000 2.916 112 T HA 0.630 4.981 4.350 0.001 0.000 0.298 112 T C -1.291 172.928 174.700 -0.802 0.000 1.031 112 T CA -0.784 60.968 62.100 -0.580 0.000 0.993 112 T CB 1.590 70.323 68.868 -0.226 0.000 1.045 112 T HN 0.694 nan 8.240 nan 0.000 0.454 113 S N 2.600 118.061 115.700 -0.399 0.000 2.536 113 S HA 0.812 5.282 4.470 0.001 0.000 0.287 113 S C -1.294 173.298 174.600 -0.013 0.000 1.101 113 S CA -1.040 57.076 58.200 -0.139 0.000 0.950 113 S CB 1.987 65.242 63.200 0.091 0.000 1.056 113 S HN 0.580 nan 8.310 nan 0.000 0.481 114 K N 1.579 121.989 120.400 0.017 0.000 2.464 114 K HA 0.546 4.867 4.320 0.001 0.000 0.253 114 K C -1.578 175.033 176.600 0.019 0.000 0.933 114 K CA -0.622 55.671 56.287 0.009 0.000 0.801 114 K CB 2.133 34.621 32.500 -0.020 0.000 1.271 114 K HN 0.607 nan 8.250 nan 0.000 0.430 115 L N 3.437 124.660 121.223 0.001 0.000 2.319 115 L HA 0.462 4.803 4.340 0.001 0.000 0.281 115 L C -0.561 176.301 176.870 -0.012 0.000 1.005 115 L CA -0.767 54.063 54.840 -0.018 0.000 0.828 115 L CB 1.467 43.481 42.059 -0.076 0.000 1.227 115 L HN 0.429 nan 8.230 nan 0.000 0.415 116 K N 1.677 122.071 120.400 -0.011 0.000 2.156 116 K HA 0.703 5.024 4.320 0.001 0.000 0.250 116 K C -0.248 176.347 176.600 -0.008 0.000 0.955 116 K CA -0.561 55.719 56.287 -0.011 0.000 0.855 116 K CB 2.289 34.777 32.500 -0.019 0.000 1.101 116 K HN 0.675 nan 8.250 nan 0.000 0.434 117 S N 0.279 115.976 115.700 -0.005 0.000 3.848 117 S HA 0.226 4.697 4.470 0.001 0.000 0.266 117 S C -0.285 174.312 174.600 -0.004 0.000 1.050 117 S CA -0.944 57.255 58.200 -0.001 0.000 1.322 117 S CB 0.025 63.229 63.200 0.006 0.000 1.264 117 S HN 0.559 nan 8.310 nan 0.000 0.751 118 N N 1.116 119.815 118.700 -0.001 0.000 3.250 118 N HA 0.567 5.308 4.740 0.001 0.000 0.307 118 N C -0.869 174.639 175.510 -0.003 0.000 1.355 118 N CA -0.083 52.965 53.050 -0.003 0.000 1.192 118 N CB 0.626 39.113 38.487 -0.000 0.000 1.478 118 N HN 0.557 nan 8.380 nan 0.000 0.543 119 S N -1.615 114.082 115.700 -0.006 0.000 2.595 119 S HA 0.129 4.600 4.470 0.001 0.000 0.270 119 S C 0.986 175.580 174.600 -0.011 0.000 1.145 119 S CA -0.576 57.620 58.200 -0.006 0.000 0.825 119 S CB 0.208 63.408 63.200 -0.001 0.000 1.107 119 S HN 0.302 nan 8.310 nan 0.000 0.461 120 T N 0.706 115.252 114.554 -0.012 0.000 2.915 120 T HA 0.247 4.598 4.350 0.001 0.000 0.269 120 T C 0.918 175.610 174.700 -0.015 0.000 1.071 120 T CA 0.909 62.999 62.100 -0.017 0.000 1.132 120 T CB -0.529 68.328 68.868 -0.018 0.000 0.878 120 T HN 1.154 nan 8.240 nan 0.000 0.479 121 A N 2.359 125.174 122.820 -0.008 0.000 2.409 121 A HA 0.391 4.711 4.320 0.001 0.000 0.267 121 A C -0.025 177.559 177.584 -0.000 0.000 1.127 121 A CA -0.721 51.314 52.037 -0.003 0.000 0.795 121 A CB 0.064 19.066 19.000 0.003 0.000 1.061 121 A HN 0.383 nan 8.150 nan 0.000 0.502 122 D N 2.182 122.582 120.400 -0.000 0.000 2.414 122 D HA 0.261 4.902 4.640 0.001 0.000 0.242 122 D C 1.472 177.782 176.300 0.016 0.000 1.129 122 D CA 0.839 54.841 54.000 0.004 0.000 0.885 122 D CB 1.277 42.079 40.800 0.003 0.000 1.198 122 D HN 0.567 nan 8.370 nan 0.000 0.437 123 A N 3.129 125.959 122.820 0.016 0.000 1.883 123 A HA -0.184 4.137 4.320 0.001 0.000 0.217 123 A C 0.805 178.417 177.584 0.047 0.000 1.186 123 A CA 1.501 53.556 52.037 0.029 0.000 0.624 123 A CB -0.028 18.985 19.000 0.021 0.000 0.822 123 A HN 0.664 nan 8.150 nan 0.000 0.444 124 Q N -1.778 118.047 119.800 0.042 0.000 2.340 124 Q HA 0.540 4.880 4.340 0.001 0.000 0.276 124 Q C -1.300 174.736 176.000 0.060 0.000 1.048 124 Q CA -0.146 55.700 55.803 0.071 0.000 0.832 124 Q CB 2.532 31.334 28.738 0.108 0.000 1.373 124 Q HN 0.508 nan 8.270 nan 0.000 0.409 125 S N 1.018 116.765 115.700 0.077 0.000 2.570 125 S HA 0.853 5.324 4.470 0.001 0.000 0.270 125 S C -1.933 172.732 174.600 0.109 0.000 1.149 125 S CA -0.796 57.447 58.200 0.072 0.000 0.837 125 S CB 1.794 65.015 63.200 0.035 0.000 1.124 125 S HN 0.494 nan 8.310 nan 0.000 0.465 126 L N 1.462 122.754 121.223 0.116 0.000 2.455 126 L HA 0.823 5.164 4.340 0.001 0.000 0.264 126 L C -1.555 175.387 176.870 0.120 0.000 0.968 126 L CA -0.129 54.809 54.840 0.164 0.000 0.827 126 L CB 2.041 44.256 42.059 0.260 0.000 1.317 126 L HN 1.140 nan 8.230 nan 0.000 0.407 127 H N 4.137 123.207 119.070 0.000 0.000 2.759 127 H HA 0.712 5.268 4.556 0.001 0.000 0.354 127 H C -1.802 173.480 175.328 -0.077 0.000 1.074 127 H CA -0.645 55.328 56.048 -0.125 0.000 1.226 127 H CB 1.300 30.988 29.762 -0.125 0.000 1.648 127 H HN 0.528 nan 8.280 nan 0.000 0.529 128 F N 1.665 121.105 119.950 -0.850 0.000 2.588 128 F HA 0.749 5.276 4.527 0.001 0.000 0.314 128 F C -1.151 174.085 175.800 -0.940 0.000 1.069 128 F CA -0.743 56.736 58.000 -0.870 0.000 0.931 128 F CB 1.702 40.201 39.000 -0.835 0.000 1.260 128 F HN 0.576 nan 8.300 nan 0.000 0.465 129 T N -0.197 114.058 114.554 -0.499 0.000 2.916 129 T HA 0.740 5.090 4.350 0.001 0.000 0.298 129 T C -1.580 172.855 174.700 -0.442 0.000 1.031 129 T CA -0.575 61.337 62.100 -0.314 0.000 0.993 129 T CB 1.158 69.934 68.868 -0.153 0.000 1.045 129 T HN 0.535 nan 8.240 nan 0.000 0.454 130 F N 2.580 122.512 119.950 -0.030 0.000 2.460 130 F HA 0.505 5.032 4.527 0.001 0.000 0.341 130 F C 1.097 176.774 175.800 -0.205 0.000 1.130 130 F CA -1.018 56.846 58.000 -0.227 0.000 0.962 130 F CB 1.980 40.660 39.000 -0.533 0.000 1.171 130 F HN 0.570 nan 8.300 nan 0.000 0.436 131 N N 1.971 120.659 118.700 -0.020 0.000 2.220 131 N HA 0.021 4.762 4.740 0.001 0.000 0.195 131 N C -0.414 175.093 175.510 -0.006 0.000 1.123 131 N CA 0.224 53.287 53.050 0.022 0.000 0.874 131 N CB 0.752 39.267 38.487 0.046 0.000 0.995 131 N HN 0.740 nan 8.380 nan 0.000 0.498 132 Q N -0.687 119.056 119.800 -0.096 0.000 2.418 132 Q HA 0.432 4.773 4.340 0.001 0.000 0.282 132 Q C -1.669 174.221 176.000 -0.185 0.000 1.044 132 Q CA -0.731 55.043 55.803 -0.049 0.000 0.813 132 Q CB 1.199 29.967 28.738 0.050 0.000 1.428 132 Q HN -0.190 nan 8.270 nan 0.000 0.402 133 F N 0.823 120.871 119.950 0.165 0.000 2.443 133 F HA 0.447 4.975 4.527 0.001 0.000 0.335 133 F C 0.252 176.109 175.800 0.095 0.000 1.104 133 F CA -0.528 57.546 58.000 0.124 0.000 1.013 133 F CB 2.340 41.364 39.000 0.040 0.000 1.136 133 F HN 0.527 nan 8.300 nan 0.000 0.470 134 S N 1.340 117.186 115.700 0.243 0.000 2.593 134 S HA 0.244 4.715 4.470 0.001 0.000 0.269 134 S C 1.272 175.947 174.600 0.126 0.000 1.334 134 S CA 0.059 58.351 58.200 0.154 0.000 1.015 134 S CB 1.331 64.607 63.200 0.126 0.000 0.912 134 S HN 0.800 nan 8.310 nan 0.000 0.541 135 Q N 0.799 120.650 119.800 0.084 0.000 2.167 135 Q HA 0.044 4.385 4.340 0.001 0.000 0.202 135 Q C 1.234 177.258 176.000 0.041 0.000 0.970 135 Q CA 1.674 57.512 55.803 0.059 0.000 0.855 135 Q CB -0.183 28.582 28.738 0.044 0.000 0.911 135 Q HN 0.524 nan 8.270 nan 0.000 0.438 136 S N 1.247 116.970 115.700 0.038 0.000 2.279 136 S HA 0.445 4.915 4.470 0.001 0.000 0.176 136 S C -2.917 171.694 174.600 0.018 0.000 1.554 136 S CA -1.298 56.913 58.200 0.018 0.000 1.242 136 S CB 1.164 64.368 63.200 0.007 0.000 1.163 136 S HN 0.420 nan 8.310 nan 0.000 0.449 137 P HA 0.311 nan 4.420 nan 0.000 0.281 137 P C 0.086 177.374 177.300 -0.020 0.000 1.286 137 P CA -0.377 62.746 63.100 0.038 0.000 0.772 137 P CB 0.849 32.592 31.700 0.072 0.000 0.862 138 K N 1.614 121.981 120.400 -0.056 0.000 2.432 138 K HA -0.046 4.275 4.320 0.001 0.000 0.196 138 K C 0.442 176.870 176.600 -0.286 0.000 1.038 138 K CA 0.885 57.075 56.287 -0.162 0.000 0.986 138 K CB 0.131 32.530 32.500 -0.168 0.000 0.782 138 K HN 0.516 nan 8.250 nan 0.000 0.485 139 D N 0.015 120.322 120.400 -0.156 0.000 2.402 139 D HA 0.063 4.703 4.640 0.001 0.000 0.216 139 D C 0.120 176.349 176.300 -0.117 0.000 1.128 139 D CA -0.063 53.816 54.000 -0.201 0.000 0.833 139 D CB 0.047 40.810 40.800 -0.063 0.000 0.971 139 D HN 0.006 nan 8.370 nan 0.000 0.503 140 L N 0.245 121.444 121.223 -0.040 0.000 2.354 140 L HA 0.504 4.844 4.340 0.001 0.000 0.269 140 L C -0.345 176.549 176.870 0.039 0.000 1.005 140 L CA -1.185 53.658 54.840 0.006 0.000 0.819 140 L CB 2.666 44.721 42.059 -0.006 0.000 1.311 140 L HN -0.219 nan 8.230 nan 0.000 0.423 141 I N 3.584 124.187 120.570 0.055 0.000 2.304 141 I HA 0.289 4.459 4.170 0.001 0.000 0.291 141 I C -0.465 175.657 176.117 0.008 0.000 1.018 141 I CA -0.246 61.080 61.300 0.043 0.000 1.260 141 I CB 0.927 38.944 38.000 0.028 0.000 1.390 141 I HN 0.292 nan 8.210 nan 0.000 0.475 142 L N 7.308 128.527 121.223 -0.007 0.000 2.275 142 L HA 0.451 4.792 4.340 0.001 0.000 0.288 142 L C -0.173 176.681 176.870 -0.026 0.000 1.046 142 L CA -0.421 54.402 54.840 -0.029 0.000 0.805 142 L CB 0.919 42.953 42.059 -0.041 0.000 1.193 142 L HN 0.584 nan 8.230 nan 0.000 0.426 143 Q N 1.493 121.274 119.800 -0.032 0.000 2.387 143 Q HA 0.607 4.948 4.340 0.001 0.000 0.273 143 Q C 0.547 176.519 176.000 -0.045 0.000 1.089 143 Q CA -0.180 55.604 55.803 -0.033 0.000 0.824 143 Q CB 2.462 31.183 28.738 -0.028 0.000 1.367 143 Q HN 0.809 nan 8.270 nan 0.000 0.443 144 G N 2.085 110.860 108.800 -0.042 0.000 2.583 144 G HA2 -0.336 3.625 3.960 0.001 0.000 0.292 144 G HA3 -0.336 3.625 3.960 0.001 0.000 0.292 144 G C 0.028 174.902 174.900 -0.044 0.000 1.203 144 G CA 0.473 45.546 45.100 -0.045 0.000 0.987 144 G HN 0.749 nan 8.290 nan 0.000 0.554 145 D N 2.041 122.411 120.400 -0.050 0.000 2.340 145 D HA 0.435 5.076 4.640 0.001 0.000 0.220 145 D C 1.457 177.725 176.300 -0.054 0.000 1.039 145 D CA 0.923 54.895 54.000 -0.046 0.000 0.866 145 D CB -0.259 40.514 40.800 -0.045 0.000 0.913 145 D HN 0.855 nan 8.370 nan 0.000 0.523 146 A N 0.943 123.724 122.820 -0.065 0.000 2.511 146 A HA 0.424 4.745 4.320 0.001 0.000 0.242 146 A C 0.697 178.236 177.584 -0.075 0.000 1.069 146 A CA 0.033 52.020 52.037 -0.083 0.000 0.763 146 A CB 0.221 19.160 19.000 -0.101 0.000 1.001 146 A HN 0.159 nan 8.150 nan 0.000 0.498 147 S N 0.678 116.327 115.700 -0.084 0.000 2.596 147 S HA 0.778 5.249 4.470 0.001 0.000 0.270 147 S C -0.466 174.087 174.600 -0.079 0.000 1.155 147 S CA -0.071 58.090 58.200 -0.065 0.000 0.827 147 S CB 1.215 64.391 63.200 -0.040 0.000 1.130 147 S HN 1.570 nan 8.310 nan 0.000 0.467 148 T N -0.345 114.181 114.554 -0.047 0.000 2.902 148 T HA 0.722 5.073 4.350 0.001 0.000 0.283 148 T C -0.695 174.012 174.700 0.011 0.000 1.009 148 T CA -0.569 61.518 62.100 -0.022 0.000 1.051 148 T CB 0.954 69.843 68.868 0.035 0.000 0.999 148 T HN 0.823 nan 8.240 nan 0.000 0.474 149 D N 0.213 120.631 120.400 0.030 0.000 2.494 149 D HA 0.331 4.972 4.640 0.001 0.000 0.259 149 D C 1.290 177.622 176.300 0.054 0.000 1.109 149 D CA -0.695 53.326 54.000 0.035 0.000 1.040 149 D CB 0.569 41.387 40.800 0.030 0.000 1.175 149 D HN 0.468 nan 8.370 nan 0.000 0.584 150 S N -1.338 114.390 115.700 0.046 0.000 2.515 150 S HA -0.097 4.374 4.470 0.001 0.000 0.231 150 S C 0.630 175.266 174.600 0.059 0.000 0.987 150 S CA 0.373 58.602 58.200 0.049 0.000 0.936 150 S CB -0.313 62.909 63.200 0.037 0.000 0.766 150 S HN 0.443 nan 8.310 nan 0.000 0.528 151 D N 1.356 121.797 120.400 0.068 0.000 2.349 151 D HA 0.219 4.860 4.640 0.001 0.000 0.215 151 D C 1.479 177.843 176.300 0.108 0.000 1.016 151 D CA 0.831 54.878 54.000 0.079 0.000 0.870 151 D CB 0.027 40.873 40.800 0.076 0.000 0.917 151 D HN 0.600 nan 8.370 nan 0.000 0.524 152 G N 1.005 109.881 108.800 0.127 0.000 2.141 152 G HA2 -0.240 3.721 3.960 0.001 0.000 0.242 152 G HA3 -0.240 3.721 3.960 0.001 0.000 0.242 152 G C 0.183 175.257 174.900 0.290 0.000 0.982 152 G CA -0.366 44.846 45.100 0.188 0.000 0.662 152 G HN 0.190 nan 8.290 nan 0.000 0.527 153 N N -0.329 118.497 118.700 0.210 0.000 2.489 153 N HA 0.590 5.330 4.740 0.001 0.000 0.284 153 N C -0.280 175.241 175.510 0.019 0.000 1.158 153 N CA -0.591 52.582 53.050 0.205 0.000 0.965 153 N CB 1.716 40.283 38.487 0.133 0.000 1.195 153 N HN 0.265 nan 8.380 nan 0.000 0.506 154 L N 1.759 122.838 121.223 -0.240 0.000 2.257 154 L HA 0.237 4.578 4.340 0.001 0.000 0.290 154 L C -0.538 176.195 176.870 -0.228 0.000 1.044 154 L CA -0.124 54.434 54.840 -0.471 0.000 0.810 154 L CB 0.435 41.835 42.059 -1.098 0.000 1.193 154 L HN 0.265 nan 8.230 nan 0.000 0.425 155 Q N 6.194 125.904 119.800 -0.151 0.000 2.430 155 Q HA 0.241 4.582 4.340 0.001 0.000 0.245 155 Q C 0.737 176.674 176.000 -0.105 0.000 1.021 155 Q CA -0.164 55.587 55.803 -0.086 0.000 0.867 155 Q CB 1.660 30.372 28.738 -0.044 0.000 1.210 155 Q HN 0.837 nan 8.270 nan 0.000 0.487 156 L N 0.830 121.987 121.223 -0.110 0.000 2.156 156 L HA -0.068 4.273 4.340 0.001 0.000 0.208 156 L C 1.136 177.957 176.870 -0.083 0.000 1.095 156 L CA 1.079 55.847 54.840 -0.119 0.000 0.770 156 L CB -0.023 41.955 42.059 -0.136 0.000 0.914 156 L HN 0.505 nan 8.230 nan 0.000 0.439 157 T N -3.662 110.858 114.554 -0.058 0.000 2.930 157 T HA 0.373 4.724 4.350 0.001 0.000 0.290 157 T C 0.001 174.681 174.700 -0.032 0.000 1.052 157 T CA -0.852 61.221 62.100 -0.044 0.000 1.017 157 T CB 1.627 70.474 68.868 -0.035 0.000 1.137 157 T HN -0.155 nan 8.240 nan 0.000 0.511 158 R N 0.315 120.798 120.500 -0.029 0.000 2.522 158 R HA 0.529 4.870 4.340 0.001 0.000 0.284 158 R C -0.170 176.123 176.300 -0.011 0.000 1.032 158 R CA -0.615 55.472 56.100 -0.021 0.000 1.049 158 R CB -0.136 30.151 30.300 -0.022 0.000 0.956 158 R HN 0.633 nan 8.270 nan 0.000 0.422 159 V N 1.849 121.759 119.914 -0.007 0.000 2.638 159 V HA 0.504 4.625 4.120 0.001 0.000 0.306 159 V C -0.400 175.694 176.094 0.001 0.000 1.052 159 V CA -0.752 61.549 62.300 0.002 0.000 0.885 159 V CB 2.725 34.554 31.823 0.009 0.000 0.999 159 V HN 0.952 nan 8.190 nan 0.000 0.424 160 S N 3.839 119.541 115.700 0.003 0.000 2.552 160 S HA 0.452 4.923 4.470 0.001 0.000 0.314 160 S C 0.150 174.754 174.600 0.006 0.000 1.099 160 S CA -0.665 57.536 58.200 0.003 0.000 1.070 160 S CB 0.949 64.149 63.200 -0.001 0.000 0.998 160 S HN 0.804 nan 8.310 nan 0.000 0.474 161 N N 1.963 120.668 118.700 0.008 0.000 2.714 161 N HA -0.212 4.529 4.740 0.001 0.000 0.252 161 N C 1.013 176.531 175.510 0.013 0.000 1.014 161 N CA 1.349 54.405 53.050 0.010 0.000 0.735 161 N CB -1.317 37.175 38.487 0.008 0.000 0.924 161 N HN 1.343 nan 8.380 nan 0.000 0.540 162 G N -1.595 107.215 108.800 0.016 0.000 2.189 162 G HA2 -0.327 3.634 3.960 0.001 0.000 0.267 162 G HA3 -0.327 3.634 3.960 0.001 0.000 0.267 162 G C 0.084 174.996 174.900 0.020 0.000 0.975 162 G CA 1.034 46.146 45.100 0.020 0.000 0.644 162 G HN 1.405 nan 8.290 nan 0.000 0.537 163 S N 1.357 117.067 115.700 0.016 0.000 2.451 163 S HA 0.776 5.247 4.470 0.001 0.000 0.301 163 S C -2.086 172.522 174.600 0.014 0.000 1.116 163 S CA -1.058 57.152 58.200 0.017 0.000 1.093 163 S CB 3.177 66.385 63.200 0.014 0.000 1.017 163 S HN 0.232 nan 8.310 nan 0.000 0.482 164 P HA 0.243 nan 4.420 nan 0.000 0.274 164 P C -1.027 176.277 177.300 0.006 0.000 1.231 164 P CA -0.327 62.782 63.100 0.015 0.000 0.790 164 P CB 0.523 32.239 31.700 0.026 0.000 0.951 165 Q N 0.341 120.139 119.800 -0.003 0.000 2.306 165 Q HA 0.346 4.687 4.340 0.001 0.000 0.265 165 Q C 0.285 176.271 176.000 -0.023 0.000 1.022 165 Q CA -0.578 55.216 55.803 -0.014 0.000 0.853 165 Q CB 1.674 30.401 28.738 -0.018 0.000 1.327 165 Q HN 0.533 nan 8.270 nan 0.000 0.449 166 S N 0.513 116.191 115.700 -0.036 0.000 2.593 166 S HA 0.138 4.608 4.470 0.001 0.000 0.269 166 S C -0.075 174.490 174.600 -0.059 0.000 1.334 166 S CA -0.451 57.715 58.200 -0.057 0.000 1.015 166 S CB 0.419 63.571 63.200 -0.081 0.000 0.912 166 S HN 0.628 nan 8.310 nan 0.000 0.541 167 D N -0.324 120.033 120.400 -0.072 0.000 2.689 167 D HA -0.141 4.500 4.640 0.001 0.000 0.237 167 D C -0.402 175.863 176.300 -0.057 0.000 1.148 167 D CA 1.240 55.198 54.000 -0.070 0.000 0.656 167 D CB -1.460 39.298 40.800 -0.070 0.000 1.050 167 D HN 0.557 nan 8.370 nan 0.000 0.426 168 S N -0.481 115.186 115.700 -0.054 0.000 2.532 168 S HA 0.760 5.231 4.470 0.001 0.000 0.301 168 S C -0.489 174.077 174.600 -0.057 0.000 1.083 168 S CA -0.434 57.736 58.200 -0.049 0.000 1.025 168 S CB 2.209 65.385 63.200 -0.041 0.000 1.056 168 S HN 0.367 nan 8.310 nan 0.000 0.494 169 V N 0.820 120.697 119.914 -0.061 0.000 2.808 169 V HA 1.023 5.144 4.120 0.001 0.000 0.308 169 V C -0.090 175.958 176.094 -0.077 0.000 1.099 169 V CA -0.275 61.980 62.300 -0.075 0.000 0.920 169 V CB 1.095 32.867 31.823 -0.085 0.000 1.014 169 V HN 1.165 nan 8.190 nan 0.000 0.425 170 G N 3.396 112.143 108.800 -0.089 0.000 2.720 170 G HA2 0.801 4.762 3.960 0.001 0.000 0.295 170 G HA3 0.801 4.762 3.960 0.001 0.000 0.295 170 G C -1.503 173.338 174.900 -0.099 0.000 1.437 170 G CA -1.104 43.944 45.100 -0.087 0.000 0.886 170 G HN 0.885 nan 8.290 nan 0.000 0.509 171 R N -0.579 119.873 120.500 -0.080 0.000 2.774 171 R HA 0.804 5.144 4.340 0.001 0.000 0.272 171 R C -1.098 175.173 176.300 -0.049 0.000 1.000 171 R CA -0.998 55.074 56.100 -0.046 0.000 0.906 171 R CB 2.599 32.910 30.300 0.018 0.000 1.227 171 R HN 0.835 nan 8.270 nan 0.000 0.468 172 A N 2.491 125.271 122.820 -0.067 0.000 2.359 172 A HA 0.664 4.985 4.320 0.001 0.000 0.303 172 A C -1.069 176.500 177.584 -0.024 0.000 1.066 172 A CA -0.643 51.352 52.037 -0.069 0.000 0.730 172 A CB 0.978 19.888 19.000 -0.150 0.000 1.211 172 A HN 0.530 nan 8.150 nan 0.000 0.439 173 L N 1.768 123.013 121.223 0.037 0.000 2.346 173 L HA 0.429 4.770 4.340 0.001 0.000 0.274 173 L C -0.490 176.470 176.870 0.150 0.000 1.007 173 L CA -0.916 53.956 54.840 0.054 0.000 0.818 173 L CB 1.696 43.741 42.059 -0.023 0.000 1.284 173 L HN 0.778 nan 8.230 nan 0.000 0.424 174 Y N 0.745 121.080 120.300 0.057 0.000 2.497 174 Y HA -0.104 4.447 4.550 0.001 0.000 0.334 174 Y C 0.783 176.659 175.900 -0.040 0.000 1.199 174 Y CA 0.164 58.196 58.100 -0.113 0.000 1.425 174 Y CB 0.483 38.710 38.460 -0.389 0.000 1.291 174 Y HN 0.491 nan 8.280 nan 0.000 0.562 175 Y N 4.119 123.918 120.300 -0.836 0.000 2.242 175 Y HA 0.093 4.644 4.550 0.002 0.000 0.291 175 Y C 1.003 176.678 175.900 -0.374 0.000 1.137 175 Y CA 1.002 58.802 58.100 -0.500 0.000 1.181 175 Y CB -0.382 37.788 38.460 -0.482 0.000 0.989 175 Y HN 0.634 nan 8.280 nan 0.000 0.527 176 A N 1.687 124.282 122.820 -0.374 0.000 2.409 176 A HA 0.378 4.699 4.320 0.001 0.000 0.262 176 A C -2.459 175.151 177.584 0.044 0.000 1.113 176 A CA -1.475 50.517 52.037 -0.076 0.000 0.790 176 A CB -0.475 18.612 19.000 0.144 0.000 1.046 176 A HN 0.190 nan 8.150 nan 0.000 0.496 177 P HA 0.249 nan 4.420 nan 0.000 0.268 177 P C -0.732 176.780 177.300 0.353 0.000 1.205 177 P CA -0.037 63.146 63.100 0.139 0.000 0.771 177 P CB 0.670 32.397 31.700 0.046 0.000 0.858 178 V N 3.086 123.203 119.914 0.339 0.000 2.435 178 V HA 0.172 4.293 4.120 0.001 0.000 0.290 178 V C 0.287 176.479 176.094 0.164 0.000 1.030 178 V CA -0.468 62.014 62.300 0.304 0.000 0.881 178 V CB 0.890 32.848 31.823 0.225 0.000 0.983 178 V HN 0.586 nan 8.190 nan 0.000 0.445 179 H N 4.119 123.068 119.070 -0.202 0.000 3.008 179 H HA 0.273 4.829 4.556 0.001 0.000 0.268 179 H C 0.710 175.794 175.328 -0.407 0.000 1.323 179 H CA -0.416 55.135 56.048 -0.829 0.000 1.401 179 H CB 0.902 30.070 29.762 -0.990 0.000 1.556 179 H HN 0.676 nan 8.280 nan 0.000 0.502 180 I N 5.885 126.283 120.570 -0.287 0.000 3.226 180 I HA 0.035 4.206 4.170 0.001 0.000 0.277 180 I C -0.181 175.958 176.117 0.036 0.000 1.243 180 I CA 0.213 61.479 61.300 -0.057 0.000 1.459 180 I CB 0.176 38.189 38.000 0.021 0.000 1.093 180 I HN 0.531 nan 8.210 nan 0.000 0.453 181 W N -0.998 120.183 121.300 -0.199 0.000 3.074 181 W HA 0.525 5.185 4.660 0.001 0.000 0.332 181 W C -1.780 174.512 176.519 -0.379 0.000 1.253 181 W CA -0.889 56.330 57.345 -0.210 0.000 1.180 181 W CB 0.635 30.066 29.460 -0.049 0.000 1.445 181 W HN -0.260 nan 8.180 nan 0.000 0.573 182 D N 0.672 121.217 120.400 0.242 0.000 2.803 182 D HA 0.039 4.680 4.640 0.001 0.000 0.218 182 D C 0.648 177.080 176.300 0.220 0.000 1.245 182 D CA -0.228 53.849 54.000 0.128 0.000 0.821 182 D CB 2.954 43.639 40.800 -0.191 0.000 1.626 182 D HN 0.354 nan 8.370 nan 0.000 0.487 183 K N 0.108 120.650 120.400 0.236 0.000 2.442 183 K HA -0.044 4.276 4.320 0.001 0.000 0.198 183 K C 1.362 178.009 176.600 0.079 0.000 1.042 183 K CA 1.600 57.972 56.287 0.142 0.000 0.958 183 K CB -0.799 31.789 32.500 0.147 0.000 0.766 183 K HN 0.392 nan 8.250 nan 0.000 0.474 184 S N -0.727 115.018 115.700 0.074 0.000 2.517 184 S HA 0.438 4.909 4.470 0.001 0.000 0.214 184 S C 1.009 175.625 174.600 0.027 0.000 0.991 184 S CA -0.080 58.148 58.200 0.047 0.000 0.906 184 S CB -0.006 63.225 63.200 0.051 0.000 0.789 184 S HN 0.734 nan 8.310 nan 0.000 0.513 185 A N 1.150 123.985 122.820 0.025 0.000 2.425 185 A HA 0.594 4.915 4.320 0.001 0.000 0.249 185 A C 1.110 178.698 177.584 0.006 0.000 1.084 185 A CA -0.436 51.606 52.037 0.009 0.000 0.781 185 A CB 0.480 19.482 19.000 0.004 0.000 1.019 185 A HN 0.248 nan 8.150 nan 0.000 0.490 186 V N 2.137 122.049 119.914 -0.003 0.000 2.685 186 V HA 0.032 4.153 4.120 0.001 0.000 0.244 186 V C 0.321 176.405 176.094 -0.017 0.000 1.054 186 V CA 1.300 63.593 62.300 -0.011 0.000 1.076 186 V CB 0.033 31.848 31.823 -0.014 0.000 0.725 186 V HN 0.632 nan 8.190 nan 0.000 0.467 187 V N -0.786 119.119 119.914 -0.014 0.000 2.888 187 V HA 0.876 4.997 4.120 0.001 0.000 0.309 187 V C -0.592 175.505 176.094 0.006 0.000 1.114 187 V CA -0.573 61.715 62.300 -0.019 0.000 0.940 187 V CB 1.559 33.356 31.823 -0.043 0.000 1.021 187 V HN 0.165 nan 8.190 nan 0.000 0.426 188 A N 2.581 125.423 122.820 0.036 0.000 2.386 188 A HA 1.025 5.346 4.320 0.001 0.000 0.311 188 A C -0.243 177.399 177.584 0.096 0.000 1.068 188 A CA -0.189 51.904 52.037 0.093 0.000 0.743 188 A CB 1.894 21.006 19.000 0.187 0.000 1.258 188 A HN 1.526 nan 8.150 nan 0.000 0.429 189 S N 0.279 116.040 115.700 0.103 0.000 2.579 189 S HA 0.912 5.383 4.470 0.001 0.000 0.272 189 S C -0.812 173.874 174.600 0.142 0.000 1.141 189 S CA -0.647 57.577 58.200 0.040 0.000 0.843 189 S CB 1.331 64.485 63.200 -0.077 0.000 1.122 189 S HN 1.811 nan 8.310 nan 0.000 0.468 190 F N -1.254 118.735 119.950 0.065 0.000 2.645 190 F HA 0.865 5.393 4.527 0.001 0.000 0.310 190 F C -1.626 174.117 175.800 -0.095 0.000 1.102 190 F CA -0.818 57.125 58.000 -0.096 0.000 0.952 190 F CB 1.339 40.337 39.000 -0.002 0.000 1.326 190 F HN 0.556 nan 8.300 nan 0.000 0.456 191 D N 1.222 121.622 120.400 -0.000 0.000 2.934 191 D HA 0.624 5.265 4.640 0.001 0.000 0.230 191 D C -1.452 174.854 176.300 0.010 0.000 1.204 191 D CA -0.405 53.596 54.000 0.001 0.000 0.873 191 D CB 2.446 43.198 40.800 -0.079 0.000 1.645 191 D HN 0.987 nan 8.370 nan 0.000 0.502 192 A N 1.239 124.123 122.820 0.106 0.000 2.449 192 A HA 0.773 5.094 4.320 0.001 0.000 0.302 192 A C -0.755 176.918 177.584 0.148 0.000 1.048 192 A CA -0.489 51.630 52.037 0.135 0.000 0.708 192 A CB 2.092 21.054 19.000 -0.063 0.000 1.274 192 A HN 0.337 nan 8.150 nan 0.000 0.410 193 T N 1.718 116.429 114.554 0.261 0.000 2.893 193 T HA 0.745 5.096 4.350 0.001 0.000 0.293 193 T C -1.088 173.854 174.700 0.403 0.000 1.027 193 T CA -0.152 62.066 62.100 0.196 0.000 0.988 193 T CB 0.868 69.867 68.868 0.218 0.000 1.043 193 T HN 1.010 nan 8.240 nan 0.000 0.461 194 F N -0.566 119.454 119.950 0.117 0.000 2.631 194 F HA 0.827 5.354 4.527 0.001 0.000 0.308 194 F C -0.285 175.608 175.800 0.155 0.000 1.097 194 F CA -1.159 56.970 58.000 0.216 0.000 0.952 194 F CB 1.048 40.150 39.000 0.170 0.000 1.307 194 F HN 0.543 nan 8.300 nan 0.000 0.450 195 T N 0.267 115.026 114.554 0.342 0.000 2.885 195 T HA 0.855 5.205 4.350 0.001 0.000 0.285 195 T C -1.055 173.854 174.700 0.349 0.000 1.019 195 T CA -0.611 61.572 62.100 0.139 0.000 1.010 195 T CB 1.831 70.725 68.868 0.043 0.000 1.022 195 T HN 1.050 nan 8.240 nan 0.000 0.466 196 F N 0.613 120.668 119.950 0.174 0.000 2.645 196 F HA 0.842 5.370 4.527 0.002 0.000 0.310 196 F C -2.030 173.883 175.800 0.188 0.000 1.102 196 F CA -1.825 56.304 58.000 0.215 0.000 0.952 196 F CB 1.510 40.682 39.000 0.287 0.000 1.326 196 F HN 0.648 nan 8.300 nan 0.000 0.456 197 L N 3.451 124.890 121.223 0.360 0.000 2.406 197 L HA 0.646 4.987 4.340 0.001 0.000 0.270 197 L C -1.679 175.388 176.870 0.328 0.000 0.982 197 L CA -0.736 54.263 54.840 0.266 0.000 0.843 197 L CB 1.351 43.506 42.059 0.160 0.000 1.225 197 L HN 0.717 nan 8.230 nan 0.000 0.412 198 I N 5.416 126.222 120.570 0.392 0.000 2.330 198 I HA 0.474 4.644 4.170 0.001 0.000 0.289 198 I C -0.321 175.910 176.117 0.190 0.000 1.001 198 I CA -0.359 61.119 61.300 0.296 0.000 1.193 198 I CB 1.205 39.426 38.000 0.368 0.000 1.345 198 I HN 0.602 nan 8.210 nan 0.000 0.461 199 K N 4.723 125.200 120.400 0.129 0.000 2.502 199 K HA 0.728 5.049 4.320 0.001 0.000 0.257 199 K C -1.460 175.178 176.600 0.064 0.000 0.938 199 K CA -0.469 55.867 56.287 0.082 0.000 0.819 199 K CB 2.306 34.850 32.500 0.074 0.000 1.333 199 K HN 0.500 nan 8.250 nan 0.000 0.434 200 S N 2.267 117.994 115.700 0.046 0.000 2.537 200 S HA 0.433 4.904 4.470 0.001 0.000 0.271 200 S C -2.369 172.249 174.600 0.030 0.000 1.148 200 S CA -1.171 57.054 58.200 0.042 0.000 0.868 200 S CB 1.540 64.770 63.200 0.049 0.000 1.115 200 S HN 0.615 nan 8.310 nan 0.000 0.461 201 P HA 0.149 nan 4.420 nan 0.000 0.233 201 P C -0.423 176.892 177.300 0.024 0.000 1.167 201 P CA 0.555 63.670 63.100 0.024 0.000 0.770 201 P CB -0.114 31.601 31.700 0.024 0.000 0.837 202 D N -0.152 120.268 120.400 0.033 0.000 2.253 202 D HA 0.133 4.774 4.640 0.001 0.000 0.249 202 D C 1.199 177.505 176.300 0.011 0.000 1.049 202 D CA -0.456 53.565 54.000 0.036 0.000 0.929 202 D CB 1.670 42.514 40.800 0.074 0.000 1.176 202 D HN -0.100 nan 8.370 nan 0.000 0.437 203 R N 0.466 120.962 120.500 -0.007 0.000 2.093 203 R HA -0.078 4.263 4.340 0.001 0.000 0.224 203 R C 0.203 176.465 176.300 -0.063 0.000 1.101 203 R CA 0.737 56.817 56.100 -0.032 0.000 0.979 203 R CB 0.236 30.515 30.300 -0.035 0.000 0.877 203 R HN 0.351 nan 8.270 nan 0.000 0.441 204 E N 1.152 121.290 120.200 -0.104 0.000 2.229 204 E HA 0.210 4.560 4.350 0.001 0.000 0.283 204 E C -0.558 175.971 176.600 -0.118 0.000 1.030 204 E CA -0.300 55.960 56.400 -0.233 0.000 0.836 204 E CB 0.772 30.099 29.700 -0.623 0.000 1.068 204 E HN 0.357 nan 8.360 nan 0.000 0.401 205 I N 0.693 121.245 120.570 -0.029 0.000 3.002 205 I HA 0.989 5.160 4.170 0.001 0.000 0.310 205 I C -0.773 175.430 176.117 0.143 0.000 1.087 205 I CA -1.113 60.229 61.300 0.071 0.000 1.017 205 I CB 2.292 40.324 38.000 0.054 0.000 1.226 205 I HN 0.538 nan 8.210 nan 0.000 0.443 206 A N 2.476 125.368 122.820 0.120 0.000 2.586 206 A HA 0.425 4.746 4.320 0.001 0.000 0.291 206 A C -0.891 176.725 177.584 0.053 0.000 1.062 206 A CA -0.505 51.589 52.037 0.095 0.000 0.666 206 A CB 1.374 20.331 19.000 -0.072 0.000 1.281 206 A HN 0.829 nan 8.150 nan 0.000 0.421 207 D N -0.444 119.979 120.400 0.040 0.000 2.454 207 D HA 0.412 5.053 4.640 0.001 0.000 0.219 207 D C 0.792 177.142 176.300 0.083 0.000 1.081 207 D CA 1.619 55.658 54.000 0.066 0.000 0.867 207 D CB 1.371 42.185 40.800 0.024 0.000 1.054 207 D HN 1.352 nan 8.370 nan 0.000 0.500 208 G N 0.483 109.318 108.800 0.059 0.000 2.369 208 G HA2 0.166 4.127 3.960 0.001 0.000 0.295 208 G HA3 0.166 4.127 3.960 0.001 0.000 0.295 208 G C -1.745 173.158 174.900 0.005 0.000 1.298 208 G CA -0.889 44.246 45.100 0.059 0.000 0.940 208 G HN 0.023 nan 8.290 nan 0.000 0.536 209 I N 0.359 120.915 120.570 -0.023 0.000 2.689 209 I HA 0.734 4.904 4.170 0.001 0.000 0.299 209 I C 0.287 176.365 176.117 -0.065 0.000 1.059 209 I CA -0.984 60.269 61.300 -0.079 0.000 1.055 209 I CB 2.217 40.144 38.000 -0.121 0.000 1.243 209 I HN 1.068 nan 8.210 nan 0.000 0.425 210 A N 4.577 127.349 122.820 -0.080 0.000 2.449 210 A HA 0.697 5.018 4.320 0.001 0.000 0.302 210 A C -1.420 176.169 177.584 0.008 0.000 1.048 210 A CA -0.410 51.629 52.037 0.003 0.000 0.708 210 A CB 1.358 20.356 19.000 -0.002 0.000 1.274 210 A HN 0.562 nan 8.150 nan 0.000 0.410 211 F N 3.187 123.115 119.950 -0.035 0.000 2.394 211 F HA 0.737 5.265 4.527 0.001 0.000 0.340 211 F C -0.756 175.124 175.800 0.134 0.000 1.105 211 F CA -1.087 56.880 58.000 -0.054 0.000 1.124 211 F CB 0.679 39.735 39.000 0.093 0.000 1.145 211 F HN 0.579 nan 8.300 nan 0.000 0.505 212 F N 5.057 124.406 119.950 -1.002 0.000 2.626 212 F HA 0.801 5.328 4.527 0.002 0.000 0.311 212 F C -2.029 173.304 175.800 -0.780 0.000 1.088 212 F CA -1.778 55.809 58.000 -0.689 0.000 0.949 212 F CB 1.078 39.840 39.000 -0.397 0.000 1.322 212 F HN 0.281 nan 8.300 nan 0.000 0.461 213 I N 2.310 122.665 120.570 -0.359 0.000 2.498 213 I HA 0.811 4.982 4.170 0.001 0.000 0.290 213 I C -0.500 175.583 176.117 -0.056 0.000 1.032 213 I CA -0.866 60.230 61.300 -0.339 0.000 1.073 213 I CB 1.751 39.593 38.000 -0.263 0.000 1.251 213 I HN 1.047 nan 8.210 nan 0.000 0.426 214 A N 5.028 127.822 122.820 -0.044 0.000 2.569 214 A HA 0.593 4.914 4.320 0.001 0.000 0.290 214 A C -0.943 176.655 177.584 0.023 0.000 1.136 214 A CA -0.899 51.174 52.037 0.060 0.000 0.710 214 A CB 1.252 20.364 19.000 0.187 0.000 1.303 214 A HN 0.751 nan 8.150 nan 0.000 0.413 215 N N 0.417 119.139 118.700 0.037 0.000 2.345 215 N HA -0.048 4.693 4.740 0.001 0.000 0.243 215 N C 1.056 176.572 175.510 0.009 0.000 1.246 215 N CA 0.845 53.913 53.050 0.029 0.000 0.863 215 N CB 0.312 38.818 38.487 0.031 0.000 1.096 215 N HN 0.815 nan 8.380 nan 0.000 0.446 216 T N -2.528 112.026 114.554 -0.001 0.000 2.881 216 T HA -0.215 4.136 4.350 0.001 0.000 0.270 216 T C 0.742 175.409 174.700 -0.054 0.000 1.068 216 T CA 1.352 63.431 62.100 -0.036 0.000 1.131 216 T CB -0.328 68.505 68.868 -0.058 0.000 0.871 216 T HN 0.722 nan 8.240 nan 0.000 0.479 217 D N 0.899 121.275 120.400 -0.041 0.000 2.358 217 D HA 0.175 4.815 4.640 0.001 0.000 0.224 217 D C 0.396 176.679 176.300 -0.027 0.000 1.123 217 D CA -0.285 53.688 54.000 -0.045 0.000 0.833 217 D CB -0.374 40.399 40.800 -0.046 0.000 0.946 217 D HN 0.326 nan 8.370 nan 0.000 0.505 218 S N 0.477 116.171 115.700 -0.009 0.000 2.563 218 S HA 0.244 4.714 4.470 0.001 0.000 0.294 218 S C 0.215 174.808 174.600 -0.011 0.000 1.279 218 S CA -0.192 58.008 58.200 0.000 0.000 1.069 218 S CB 0.071 63.305 63.200 0.057 0.000 0.828 218 S HN 0.465 nan 8.310 nan 0.000 0.497 219 S N 4.586 120.263 115.700 -0.038 0.000 2.667 219 S HA 0.592 5.063 4.470 0.001 0.000 0.292 219 S C -0.356 174.195 174.600 -0.082 0.000 1.126 219 S CA -1.080 57.092 58.200 -0.045 0.000 0.881 219 S CB 0.651 63.830 63.200 -0.036 0.000 1.132 219 S HN 0.670 nan 8.310 nan 0.000 0.492 220 I N 2.482 123.001 120.570 -0.085 0.000 2.662 220 I HA 0.170 4.341 4.170 0.001 0.000 0.285 220 I C -2.100 173.973 176.117 -0.074 0.000 1.161 220 I CA -1.308 59.925 61.300 -0.112 0.000 1.415 220 I CB -0.104 37.840 38.000 -0.094 0.000 1.385 220 I HN 0.463 nan 8.210 nan 0.000 0.552 221 P HA 0.034 nan 4.420 nan 0.000 0.271 221 P C -0.541 176.767 177.300 0.014 0.000 1.218 221 P CA -0.198 62.884 63.100 -0.029 0.000 0.780 221 P CB 0.363 32.036 31.700 -0.044 0.000 0.901 222 H N 1.442 120.487 119.070 -0.042 0.000 2.928 222 H HA 0.321 4.877 4.556 0.001 0.000 0.338 222 H C 1.492 176.803 175.328 -0.028 0.000 1.047 222 H CA 1.763 57.791 56.048 -0.034 0.000 1.435 222 H CB -0.362 29.384 29.762 -0.026 0.000 1.428 222 H HN 0.746 nan 8.280 nan 0.000 0.590 223 G N 3.161 111.669 108.800 -0.487 0.000 2.143 223 G HA2 -0.311 3.650 3.960 0.001 0.000 0.248 223 G HA3 -0.311 3.650 3.960 0.001 0.000 0.248 223 G C 0.818 175.618 174.900 -0.167 0.000 0.991 223 G CA 0.802 45.676 45.100 -0.376 0.000 0.689 223 G HN 1.010 nan 8.290 nan 0.000 0.522 224 S N -0.474 115.150 115.700 -0.128 0.000 2.597 224 S HA 0.559 5.030 4.470 0.001 0.000 0.224 224 S C 1.395 175.945 174.600 -0.084 0.000 0.955 224 S CA 0.693 58.844 58.200 -0.082 0.000 0.933 224 S CB 0.645 63.788 63.200 -0.096 0.000 0.788 224 S HN 1.488 nan 8.310 nan 0.000 0.488 225 G N 0.506 109.249 108.800 -0.095 0.000 2.653 225 G HA2 0.482 4.443 3.960 0.001 0.000 0.265 225 G HA3 0.482 4.443 3.960 0.001 0.000 0.265 225 G C 0.922 175.783 174.900 -0.065 0.000 1.237 225 G CA -0.080 44.970 45.100 -0.084 0.000 0.946 225 G HN 1.102 nan 8.290 nan 0.000 0.522 226 G N 0.588 109.350 108.800 -0.064 0.000 2.622 226 G HA2 -0.394 3.567 3.960 0.001 0.000 0.307 226 G HA3 -0.394 3.567 3.960 0.001 0.000 0.307 226 G C 1.547 176.435 174.900 -0.020 0.000 1.226 226 G CA 1.601 46.667 45.100 -0.057 0.000 0.997 226 G HN 1.346 nan 8.290 nan 0.000 0.551 227 R N 0.956 121.459 120.500 0.004 0.000 2.285 227 R HA 0.172 4.512 4.340 0.001 0.000 0.213 227 R C 2.203 178.539 176.300 0.060 0.000 1.068 227 R CA 1.747 57.880 56.100 0.056 0.000 1.004 227 R CB -0.343 30.006 30.300 0.082 0.000 0.873 227 R HN 0.513 nan 8.270 nan 0.000 0.467 228 L N 1.060 122.306 121.223 0.039 0.000 2.592 228 L HA 0.224 4.565 4.340 0.001 0.000 0.227 228 L C 0.592 177.490 176.870 0.047 0.000 1.127 228 L CA -0.093 54.796 54.840 0.082 0.000 0.884 228 L CB -0.071 42.035 42.059 0.078 0.000 1.065 228 L HN 0.168 nan 8.230 nan 0.000 0.457 229 L N 0.426 121.643 121.223 -0.011 0.000 4.232 229 L HA -0.286 4.055 4.340 0.001 0.000 0.415 229 L C 1.149 177.924 176.870 -0.159 0.000 1.168 229 L CA 0.373 55.176 54.840 -0.062 0.000 0.966 229 L CB -2.317 39.723 42.059 -0.032 0.000 2.052 229 L HN 0.561 nan 8.230 nan 0.000 0.887 230 G N -0.853 107.850 108.800 -0.161 0.000 2.168 230 G HA2 -0.325 3.635 3.960 0.001 0.000 0.257 230 G HA3 -0.325 3.635 3.960 0.001 0.000 0.257 230 G C 0.613 175.286 174.900 -0.379 0.000 0.997 230 G CA 0.580 45.543 45.100 -0.229 0.000 0.708 230 G HN 0.444 nan 8.290 nan 0.000 0.520 231 L N -2.453 118.514 121.223 -0.426 0.000 2.577 231 L HA 0.489 4.830 4.340 0.001 0.000 0.225 231 L C 0.550 176.894 176.870 -0.876 0.000 1.053 231 L CA 0.257 54.611 54.840 -0.810 0.000 0.866 231 L CB 0.269 41.711 42.059 -1.029 0.000 1.132 231 L HN 0.139 nan 8.230 nan 0.000 0.486 232 F N -0.379 119.486 119.950 -0.142 0.000 2.576 232 F HA 0.399 4.927 4.527 0.002 0.000 0.313 232 F C -1.766 173.987 175.800 -0.077 0.000 1.078 232 F CA -1.957 55.987 58.000 -0.094 0.000 0.921 232 F CB 0.989 39.947 39.000 -0.071 0.000 1.232 232 F HN -0.309 nan 8.300 nan 0.000 0.459 233 P HA 0.035 nan 4.420 nan 0.000 0.235 233 P C -0.728 176.602 177.300 0.050 0.000 1.177 233 P CA 0.983 64.119 63.100 0.060 0.000 0.785 233 P CB 0.373 32.108 31.700 0.058 0.000 0.885 234 D N -1.892 118.550 120.400 0.071 0.000 2.677 234 D HA 0.420 5.061 4.640 0.001 0.000 0.298 234 D C -0.509 175.784 176.300 -0.012 0.000 1.250 234 D CA -0.997 53.016 54.000 0.021 0.000 0.888 234 D CB -0.010 40.795 40.800 0.009 0.000 1.397 234 D HN -0.177 nan 8.370 nan 0.000 0.461 235 A N -0.158 122.638 122.820 -0.040 0.000 2.507 235 A HA 0.240 4.560 4.320 0.001 0.000 0.270 235 A C 0.177 177.697 177.584 -0.107 0.000 1.318 235 A CA -0.490 51.499 52.037 -0.081 0.000 0.924 235 A CB -0.898 18.073 19.000 -0.049 0.000 1.061 235 A HN 0.399 nan 8.150 nan 0.000 0.516 236 N N 0.000 118.641 118.700 -0.099 0.000 1.763 236 N HA 0.000 4.741 4.740 0.001 0.000 0.220 236 N CA 0.000 52.994 53.050 -0.094 0.000 0.885 236 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 236 N HN 0.000 nan 8.380 nan 0.000 0.667