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 1al2_1_2 DATA FIRST_RESID 5 DATA SEQUENCE EACGYSDRVL QLTLGNSTIT TQEAANSVVA YGRWPEYLRD SEANPVDQPT DATA SEQUENCE EPDVAACRFY TLDTVSWTKE SRGWWWKLPD ALRDMGLFGQ NMYYHYLGRS DATA SEQUENCE GYTVHVQCNA SKFHQGALGV FAVPEMCLAG DSNTTTMHTS YQNANPGEKG DATA SEQUENCE GTFTGTFTPD NNQTSPARRF CPVDYLLGNG TLLGNAFVFP HQIINLRTNN DATA SEQUENCE CATLVLPYVN SLSIDSMVKH NNWGIAILPL APLNFASESS PEIPITLTIA DATA SEQUENCE PMCCEFNGLR NITLPRLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.636 176.600 0.059 0.000 1.382 5 E CA 0.000 56.477 56.400 0.128 0.000 0.976 5 E CB 0.000 29.880 29.700 0.300 0.000 0.812 6 A N 2.715 125.559 122.820 0.040 0.000 2.084 6 A HA -0.149 4.171 4.320 -0.000 0.000 0.221 6 A C 1.767 179.337 177.584 -0.024 0.000 1.161 6 A CA 1.496 53.538 52.037 0.007 0.000 0.653 6 A CB -0.619 18.389 19.000 0.014 0.000 0.802 6 A HN 0.707 nan 8.150 nan 0.000 0.457 7 C N -0.215 119.069 119.300 -0.027 0.000 2.377 7 C HA 0.471 4.931 4.460 -0.000 0.000 0.341 7 C C 1.904 176.679 174.990 -0.359 0.000 1.304 7 C CA 0.414 59.354 59.018 -0.129 0.000 1.690 7 C CB -2.258 25.462 27.740 -0.034 0.000 1.808 7 C HN 1.259 nan 8.230 nan 0.000 0.592 8 G N 0.472 109.126 108.800 -0.242 0.000 2.212 8 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.266 8 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.266 8 G C -0.042 174.709 174.900 -0.248 0.000 0.978 8 G CA 0.431 45.377 45.100 -0.257 0.000 0.632 8 G HN 0.610 nan 8.290 nan 0.000 0.537 9 Y N 1.424 121.720 120.300 -0.006 0.000 2.526 9 Y HA 0.520 5.070 4.550 -0.000 0.000 0.330 9 Y C 0.918 176.814 175.900 -0.005 0.000 1.156 9 Y CA 0.370 58.466 58.100 -0.007 0.000 1.419 9 Y CB 1.284 39.740 38.460 -0.008 0.000 1.250 9 Y HN 0.211 nan 8.280 nan 0.000 0.540 10 S N 1.100 116.897 115.700 0.162 0.000 2.536 10 S HA 0.237 4.707 4.470 -0.000 0.000 0.287 10 S C 0.449 175.090 174.600 0.068 0.000 1.101 10 S CA -0.802 57.449 58.200 0.085 0.000 0.950 10 S CB 1.241 64.469 63.200 0.046 0.000 1.056 10 S HN 0.722 nan 8.310 nan 0.000 0.481 11 D N 2.023 122.451 120.400 0.047 0.000 2.221 11 D HA -0.019 4.621 4.640 -0.000 0.000 0.204 11 D C 1.746 178.063 176.300 0.028 0.000 0.982 11 D CA 1.304 55.324 54.000 0.033 0.000 0.857 11 D CB 0.224 41.039 40.800 0.025 0.000 0.934 11 D HN 0.551 nan 8.370 nan 0.000 0.475 12 R N -1.041 119.476 120.500 0.027 0.000 2.223 12 R HA 0.160 4.500 4.340 -0.000 0.000 0.198 12 R C 0.006 176.320 176.300 0.023 0.000 0.984 12 R CA 0.191 56.304 56.100 0.022 0.000 1.018 12 R CB 0.936 31.245 30.300 0.016 0.000 0.945 12 R HN -0.020 nan 8.270 nan 0.000 0.479 13 V N 3.016 122.948 119.914 0.031 0.000 2.313 13 V HA 0.347 4.467 4.120 -0.000 0.000 0.278 13 V C -0.441 175.675 176.094 0.037 0.000 1.017 13 V CA -0.450 61.868 62.300 0.030 0.000 0.823 13 V CB 1.162 33.003 31.823 0.030 0.000 1.010 13 V HN 0.105 nan 8.190 nan 0.000 0.443 14 L N 3.866 125.099 121.223 0.017 0.000 2.323 14 L HA 0.714 5.054 4.340 -0.000 0.000 0.265 14 L C -0.458 176.399 176.870 -0.022 0.000 1.012 14 L CA -0.636 54.208 54.840 0.006 0.000 0.820 14 L CB 2.308 44.365 42.059 -0.003 0.000 1.334 14 L HN 0.548 nan 8.230 nan 0.000 0.427 15 Q N 2.318 122.107 119.800 -0.017 0.000 2.304 15 Q HA 0.610 4.950 4.340 -0.000 0.000 0.270 15 Q C -1.933 174.057 176.000 -0.016 0.000 1.035 15 Q CA -0.580 55.203 55.803 -0.032 0.000 0.781 15 Q CB 2.110 30.843 28.738 -0.008 0.000 1.261 15 Q HN 0.574 nan 8.270 nan 0.000 0.444 16 L N 3.028 124.231 121.223 -0.033 0.000 2.325 16 L HA 0.597 4.937 4.340 -0.000 0.000 0.281 16 L C -0.629 176.340 176.870 0.165 0.000 1.004 16 L CA -0.721 54.163 54.840 0.073 0.000 0.823 16 L CB 2.017 44.134 42.059 0.098 0.000 1.236 16 L HN 0.584 nan 8.230 nan 0.000 0.415 17 T N 4.675 119.322 114.554 0.154 0.000 2.809 17 T HA 0.664 5.014 4.350 -0.000 0.000 0.284 17 T C -0.438 174.305 174.700 0.072 0.000 0.992 17 T CA -0.351 61.829 62.100 0.133 0.000 0.957 17 T CB 1.498 70.402 68.868 0.060 0.000 0.942 17 T HN 0.311 nan 8.240 nan 0.000 0.439 18 L N 2.830 124.063 121.223 0.015 0.000 2.439 18 L HA 0.626 4.966 4.340 -0.000 0.000 0.270 18 L C 1.012 177.809 176.870 -0.120 0.000 0.972 18 L CA -0.384 54.366 54.840 -0.150 0.000 0.836 18 L CB 1.580 43.351 42.059 -0.480 0.000 1.255 18 L HN 0.935 nan 8.230 nan 0.000 0.404 19 G N 3.311 112.064 108.800 -0.079 0.000 2.611 19 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.301 19 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.301 19 G C 0.458 175.342 174.900 -0.028 0.000 1.233 19 G CA 0.666 45.733 45.100 -0.055 0.000 0.993 19 G HN 0.950 nan 8.290 nan 0.000 0.553 20 N N 1.065 119.749 118.700 -0.027 0.000 2.313 20 N HA 0.308 5.048 4.740 -0.000 0.000 0.207 20 N C 0.432 175.945 175.510 0.006 0.000 1.141 20 N CA 0.995 54.041 53.050 -0.007 0.000 0.830 20 N CB 0.060 38.544 38.487 -0.005 0.000 1.008 20 N HN 1.266 nan 8.380 nan 0.000 0.481 21 S N -1.722 113.993 115.700 0.025 0.000 2.521 21 S HA 0.661 5.131 4.470 -0.000 0.000 0.295 21 S C -0.656 174.042 174.600 0.162 0.000 1.098 21 S CA -0.649 57.605 58.200 0.090 0.000 0.999 21 S CB 1.911 65.196 63.200 0.141 0.000 1.034 21 S HN 0.030 nan 8.310 nan 0.000 0.483 22 T N 3.093 117.699 114.554 0.085 0.000 2.848 22 T HA 0.562 4.912 4.350 -0.000 0.000 0.285 22 T C -0.580 174.055 174.700 -0.108 0.000 0.995 22 T CA -0.473 61.646 62.100 0.032 0.000 0.970 22 T CB 0.715 69.585 68.868 0.004 0.000 0.976 22 T HN 0.665 nan 8.240 nan 0.000 0.441 23 I N 3.238 123.665 120.570 -0.237 0.000 2.404 23 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 23 I C 0.605 176.573 176.117 -0.248 0.000 0.992 23 I CA -0.726 60.347 61.300 -0.380 0.000 1.149 23 I CB 2.025 39.549 38.000 -0.793 0.000 1.315 23 I HN 0.666 nan 8.210 nan 0.000 0.446 24 T N 0.968 115.416 114.554 -0.178 0.000 2.912 24 T HA 0.667 5.017 4.350 -0.000 0.000 0.288 24 T C -0.447 174.199 174.700 -0.090 0.000 1.030 24 T CA -0.725 61.308 62.100 -0.112 0.000 1.020 24 T CB 2.164 70.995 68.868 -0.061 0.000 1.056 24 T HN 0.591 nan 8.240 nan 0.000 0.480 25 T N 0.593 115.115 114.554 -0.053 0.000 2.982 25 T HA 0.369 4.719 4.350 -0.000 0.000 0.321 25 T C -0.337 174.362 174.700 -0.001 0.000 1.229 25 T CA -0.588 61.507 62.100 -0.009 0.000 1.044 25 T CB 1.946 70.837 68.868 0.038 0.000 1.184 25 T HN 0.720 nan 8.240 nan 0.000 0.477 26 Q N 1.702 121.502 119.800 0.001 0.000 2.217 26 Q HA 0.262 4.602 4.340 -0.000 0.000 0.217 26 Q C -0.152 175.850 176.000 0.004 0.000 0.844 26 Q CA 0.118 55.922 55.803 0.002 0.000 0.957 26 Q CB 1.084 29.820 28.738 -0.004 0.000 1.127 26 Q HN 0.661 nan 8.270 nan 0.000 0.503 27 E N 0.806 121.010 120.200 0.007 0.000 4.129 27 E HA 0.356 4.706 4.350 -0.000 0.000 0.222 27 E C -1.106 175.499 176.600 0.008 0.000 1.179 27 E CA -0.299 56.104 56.400 0.005 0.000 1.334 27 E CB 1.278 30.977 29.700 -0.002 0.000 1.202 27 E HN 0.149 nan 8.360 nan 0.000 0.428 28 A N 0.732 123.562 122.820 0.017 0.000 2.271 28 A HA 0.750 5.070 4.320 -0.000 0.000 0.288 28 A C 0.326 177.917 177.584 0.012 0.000 1.094 28 A CA -0.282 51.767 52.037 0.020 0.000 0.828 28 A CB 0.827 19.847 19.000 0.034 0.000 1.091 28 A HN 0.354 nan 8.150 nan 0.000 0.493 29 A N 2.062 124.886 122.820 0.006 0.000 3.215 29 A HA 0.538 4.858 4.320 -0.000 0.000 0.320 29 A C 0.472 178.058 177.584 0.002 0.000 1.084 29 A CA -0.226 51.813 52.037 0.004 0.000 0.969 29 A CB -0.902 18.098 19.000 -0.000 0.000 1.064 29 A HN 1.166 nan 8.150 nan 0.000 0.513 30 N N 0.174 118.880 118.700 0.010 0.000 4.875 30 N HA -0.206 4.534 4.740 -0.000 0.000 0.299 30 N C -0.101 175.417 175.510 0.012 0.000 0.905 30 N CA 1.493 54.550 53.050 0.013 0.000 1.035 30 N CB -0.772 37.719 38.487 0.008 0.000 0.829 30 N HN 1.287 nan 8.380 nan 0.000 0.545 31 S N -1.510 114.199 115.700 0.015 0.000 2.564 31 S HA 0.715 5.185 4.470 -0.000 0.000 0.274 31 S C -0.830 173.767 174.600 -0.005 0.000 1.124 31 S CA -0.771 57.435 58.200 0.010 0.000 0.869 31 S CB 2.125 65.349 63.200 0.041 0.000 1.105 31 S HN 0.497 nan 8.310 nan 0.000 0.472 32 V N 1.794 121.682 119.914 -0.044 0.000 2.427 32 V HA 0.526 4.646 4.120 -0.000 0.000 0.286 32 V C -0.630 175.417 176.094 -0.079 0.000 1.034 32 V CA -0.592 61.665 62.300 -0.071 0.000 0.893 32 V CB 1.670 33.413 31.823 -0.133 0.000 0.982 32 V HN 0.814 nan 8.190 nan 0.000 0.452 33 V N 4.790 124.680 119.914 -0.040 0.000 2.313 33 V HA 0.495 4.615 4.120 -0.000 0.000 0.278 33 V C 0.657 176.709 176.094 -0.069 0.000 1.017 33 V CA -0.823 61.446 62.300 -0.052 0.000 0.823 33 V CB 1.321 33.210 31.823 0.111 0.000 1.010 33 V HN 1.001 nan 8.190 nan 0.000 0.443 34 A N 4.579 127.303 122.820 -0.160 0.000 2.561 34 A HA 0.283 4.603 4.320 -0.000 0.000 0.251 34 A C 0.455 178.013 177.584 -0.043 0.000 1.062 34 A CA 0.363 52.262 52.037 -0.230 0.000 0.761 34 A CB -0.874 17.967 19.000 -0.265 0.000 0.986 34 A HN 1.114 nan 8.150 nan 0.000 0.510 35 Y N 0.393 120.769 120.300 0.126 0.000 4.324 35 Y HA -0.284 4.266 4.550 -0.000 0.000 0.224 35 Y C 1.708 177.666 175.900 0.097 0.000 1.113 35 Y CA 1.416 59.587 58.100 0.118 0.000 1.887 35 Y CB -1.876 36.667 38.460 0.138 0.000 1.602 35 Y HN 2.138 nan 8.280 nan 0.000 0.654 36 G N -0.650 108.258 108.800 0.180 0.000 2.166 36 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.260 36 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.260 36 G C 0.277 175.288 174.900 0.186 0.000 0.986 36 G CA 0.297 45.493 45.100 0.160 0.000 0.683 36 G HN 0.340 nan 8.290 nan 0.000 0.527 37 R N -0.330 120.291 120.500 0.201 0.000 2.215 37 R HA 0.216 4.556 4.340 -0.000 0.000 0.336 37 R C 0.106 176.511 176.300 0.175 0.000 0.996 37 R CA -0.869 55.350 56.100 0.198 0.000 0.847 37 R CB 0.684 31.104 30.300 0.201 0.000 1.127 37 R HN 0.370 nan 8.270 nan 0.000 0.465 38 W N 5.747 127.072 121.300 0.041 0.000 2.190 38 W HA 0.159 4.819 4.660 0.000 0.000 0.330 38 W C -2.018 174.503 176.519 0.004 0.000 1.299 38 W CA -1.565 55.786 57.345 0.010 0.000 1.215 38 W CB 0.792 30.251 29.460 -0.003 0.000 1.147 38 W HN 0.321 nan 8.180 nan 0.000 0.563 39 P HA -0.072 nan 4.420 nan 0.000 0.265 39 P C -1.031 176.270 177.300 0.001 0.000 1.187 39 P CA 0.873 63.880 63.100 -0.154 0.000 0.766 39 P CB 0.504 32.011 31.700 -0.322 0.000 0.820 40 E N 1.003 121.171 120.200 -0.053 0.000 2.408 40 E HA 0.377 4.727 4.350 -0.000 0.000 0.275 40 E C -1.077 175.422 176.600 -0.169 0.000 0.935 40 E CA -0.985 55.396 56.400 -0.032 0.000 0.775 40 E CB 0.745 30.486 29.700 0.069 0.000 1.277 40 E HN 0.204 nan 8.360 nan 0.000 0.455 41 Y N 0.612 120.905 120.300 -0.011 0.000 2.357 41 Y HA 0.133 4.683 4.550 -0.000 0.000 0.340 41 Y C 0.571 176.445 175.900 -0.044 0.000 1.260 41 Y CA -0.562 57.507 58.100 -0.052 0.000 1.425 41 Y CB 0.539 38.971 38.460 -0.047 0.000 1.326 41 Y HN 0.456 nan 8.280 nan 0.000 0.580 42 L N 4.016 125.300 121.223 0.101 0.000 2.534 42 L HA 0.101 4.441 4.340 -0.000 0.000 0.271 42 L C -0.131 176.774 176.870 0.058 0.000 1.178 42 L CA -0.019 54.847 54.840 0.044 0.000 0.907 42 L CB -0.171 41.880 42.059 -0.013 0.000 1.164 42 L HN 0.529 nan 8.230 nan 0.000 0.482 43 R N 3.824 124.354 120.500 0.050 0.000 2.594 43 R HA 0.078 4.418 4.340 -0.000 0.000 0.272 43 R C 0.775 177.090 176.300 0.025 0.000 1.074 43 R CA -0.471 55.653 56.100 0.040 0.000 1.105 43 R CB 0.348 30.672 30.300 0.040 0.000 1.008 43 R HN 0.618 nan 8.270 nan 0.000 0.472 44 D N 0.749 121.159 120.400 0.018 0.000 2.149 44 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 44 D C 1.698 178.006 176.300 0.014 0.000 0.990 44 D CA 2.024 56.031 54.000 0.012 0.000 0.839 44 D CB -0.187 40.618 40.800 0.008 0.000 0.948 44 D HN 0.571 nan 8.370 nan 0.000 0.460 45 S N 0.058 115.768 115.700 0.017 0.000 2.447 45 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 45 S C 1.568 176.179 174.600 0.018 0.000 1.006 45 S CA 0.716 58.926 58.200 0.017 0.000 0.957 45 S CB -0.178 63.032 63.200 0.017 0.000 0.773 45 S HN 0.321 nan 8.310 nan 0.000 0.507 46 E N 0.995 121.208 120.200 0.022 0.000 2.498 46 E HA 0.433 4.783 4.350 -0.000 0.000 0.203 46 E C 0.653 177.265 176.600 0.020 0.000 1.013 46 E CA 0.003 56.417 56.400 0.024 0.000 0.927 46 E CB 0.457 30.175 29.700 0.031 0.000 1.012 46 E HN 0.625 nan 8.360 nan 0.000 0.482 47 A N 1.516 124.345 122.820 0.015 0.000 2.547 47 A HA -0.039 4.281 4.320 -0.000 0.000 0.233 47 A C 0.653 178.243 177.584 0.011 0.000 1.067 47 A CA 0.545 52.588 52.037 0.009 0.000 0.763 47 A CB 0.265 19.269 19.000 0.007 0.000 1.007 47 A HN 0.300 nan 8.150 nan 0.000 0.506 48 N N -0.041 118.663 118.700 0.006 0.000 3.225 48 N HA 0.120 4.860 4.740 -0.000 0.000 0.250 48 N C -2.031 173.490 175.510 0.018 0.000 0.980 48 N CA -0.165 52.893 53.050 0.013 0.000 1.117 48 N CB 0.086 38.581 38.487 0.013 0.000 1.488 48 N HN 0.533 nan 8.380 nan 0.000 0.833 49 P HA 0.034 nan 4.420 nan 0.000 0.264 49 P C 0.869 178.188 177.300 0.031 0.000 1.193 49 P CA 0.150 63.269 63.100 0.032 0.000 0.763 49 P CB 1.167 32.882 31.700 0.025 0.000 0.810 50 V N -0.586 119.352 119.914 0.040 0.000 3.235 50 V HA 0.005 4.125 4.120 -0.000 0.000 0.259 50 V C 0.672 176.787 176.094 0.034 0.000 1.133 50 V CA 0.303 62.623 62.300 0.032 0.000 1.128 50 V CB -1.033 30.809 31.823 0.031 0.000 0.757 50 V HN 0.549 nan 8.190 nan 0.000 0.469 51 D N 0.756 121.185 120.400 0.048 0.000 2.443 51 D HA -0.042 4.598 4.640 -0.000 0.000 0.239 51 D C 0.165 176.491 176.300 0.044 0.000 1.136 51 D CA -0.234 53.797 54.000 0.052 0.000 0.879 51 D CB 0.601 41.447 40.800 0.077 0.000 1.195 51 D HN 0.215 nan 8.370 nan 0.000 0.443 52 Q N 1.675 121.498 119.800 0.038 0.000 2.339 52 Q HA 0.051 4.391 4.340 -0.000 0.000 0.308 52 Q C -2.037 173.988 176.000 0.042 0.000 1.097 52 Q CA -0.679 55.141 55.803 0.029 0.000 1.007 52 Q CB 0.178 28.932 28.738 0.027 0.000 1.051 52 Q HN 0.406 nan 8.270 nan 0.000 0.381 53 P HA 0.105 nan 4.420 nan 0.000 0.274 53 P C -0.701 176.620 177.300 0.035 0.000 1.231 53 P CA -0.201 62.909 63.100 0.017 0.000 0.790 53 P CB 0.579 32.268 31.700 -0.018 0.000 0.951 54 T N 2.111 116.696 114.554 0.051 0.000 2.771 54 T HA 0.242 4.592 4.350 -0.000 0.000 0.291 54 T C -0.068 174.708 174.700 0.127 0.000 0.954 54 T CA -0.287 61.869 62.100 0.094 0.000 1.045 54 T CB 0.128 69.072 68.868 0.127 0.000 0.917 54 T HN 0.332 nan 8.240 nan 0.000 0.484 55 E N 3.844 124.107 120.200 0.104 0.000 2.437 55 E HA 0.199 4.549 4.350 -0.000 0.000 0.238 55 E C -1.803 174.891 176.600 0.157 0.000 0.969 55 E CA -1.862 54.625 56.400 0.145 0.000 0.759 55 E CB 1.242 30.958 29.700 0.028 0.000 1.283 55 E HN 0.358 nan 8.360 nan 0.000 0.416 56 P HA -0.136 nan 4.420 nan 0.000 0.228 56 P C 0.341 177.726 177.300 0.143 0.000 1.151 56 P CA 0.823 64.023 63.100 0.167 0.000 0.770 56 P CB 0.246 32.065 31.700 0.197 0.000 0.786 57 D N -0.535 119.964 120.400 0.164 0.000 3.740 57 D HA -0.277 4.363 4.640 -0.000 0.000 0.147 57 D C 1.223 177.578 176.300 0.092 0.000 0.885 57 D CA 2.926 57.005 54.000 0.132 0.000 1.051 57 D CB -1.106 39.749 40.800 0.091 0.000 0.480 57 D HN -0.030 nan 8.370 nan 0.000 0.469 58 V N -1.994 117.954 119.914 0.057 0.000 2.720 58 V HA 0.079 4.199 4.120 -0.000 0.000 0.256 58 V C 2.392 178.510 176.094 0.040 0.000 1.082 58 V CA 2.651 64.967 62.300 0.027 0.000 1.101 58 V CB -1.530 30.301 31.823 0.013 0.000 0.693 58 V HN 0.686 nan 8.190 nan 0.000 0.479 59 A N 0.213 123.079 122.820 0.076 0.000 2.019 59 A HA 0.257 4.577 4.320 -0.000 0.000 0.219 59 A C 2.299 179.989 177.584 0.176 0.000 1.164 59 A CA 2.201 54.301 52.037 0.105 0.000 0.644 59 A CB -0.490 18.572 19.000 0.103 0.000 0.805 59 A HN 0.997 nan 8.150 nan 0.000 0.449 60 A N -2.452 120.494 122.820 0.210 0.000 2.141 60 A HA 0.269 4.589 4.320 -0.000 0.000 0.201 60 A C 0.845 178.568 177.584 0.231 0.000 1.344 60 A CA 0.462 52.715 52.037 0.359 0.000 0.971 60 A CB -0.127 19.164 19.000 0.486 0.000 1.035 60 A HN 0.425 nan 8.150 nan 0.000 0.480 61 C N 2.839 122.189 119.300 0.084 0.000 2.400 61 C HA 0.599 5.059 4.460 -0.000 0.000 0.457 61 C C 0.654 175.525 174.990 -0.198 0.000 1.020 61 C CA -0.576 58.404 59.018 -0.062 0.000 1.258 61 C CB -2.450 25.263 27.740 -0.044 0.000 1.532 61 C HN 0.571 nan 8.230 nan 0.000 0.537 62 R N -0.461 119.842 120.500 -0.328 0.000 2.710 62 R HA 0.587 4.927 4.340 -0.000 0.000 0.270 62 R C -1.437 174.478 176.300 -0.642 0.000 1.021 62 R CA -0.819 54.999 56.100 -0.470 0.000 0.889 62 R CB 0.609 30.682 30.300 -0.378 0.000 1.243 62 R HN 0.066 nan 8.270 nan 0.000 0.464 63 F N 1.939 121.689 119.950 -0.334 0.000 2.494 63 F HA 0.236 4.763 4.527 -0.000 0.000 0.369 63 F C -0.385 175.206 175.800 -0.348 0.000 1.098 63 F CA 0.169 58.003 58.000 -0.276 0.000 1.154 63 F CB 0.193 39.096 39.000 -0.163 0.000 1.103 63 F HN 0.296 nan 8.300 nan 0.000 0.549 64 Y N 1.428 121.807 120.300 0.131 0.000 2.335 64 Y HA 0.297 4.847 4.550 -0.000 0.000 0.339 64 Y C 0.631 176.549 175.900 0.030 0.000 0.987 64 Y CA -0.967 57.171 58.100 0.063 0.000 1.140 64 Y CB 0.909 39.381 38.460 0.021 0.000 1.173 64 Y HN 0.379 nan 8.280 nan 0.000 0.486 65 T N 5.799 120.445 114.554 0.154 0.000 2.729 65 T HA 0.385 4.735 4.350 -0.000 0.000 0.296 65 T C 0.431 175.147 174.700 0.028 0.000 0.928 65 T CA -0.557 61.572 62.100 0.049 0.000 1.045 65 T CB -0.116 68.761 68.868 0.015 0.000 0.902 65 T HN 0.373 nan 8.240 nan 0.000 0.500 66 L N 1.907 123.105 121.223 -0.041 0.000 2.479 66 L HA 0.399 4.739 4.340 -0.000 0.000 0.248 66 L C 0.659 177.515 176.870 -0.023 0.000 1.205 66 L CA -1.149 53.665 54.840 -0.043 0.000 0.817 66 L CB 0.233 42.215 42.059 -0.129 0.000 1.162 66 L HN 0.431 nan 8.230 nan 0.000 0.486 67 D N 0.568 120.982 120.400 0.023 0.000 2.458 67 D HA 0.060 4.700 4.640 -0.000 0.000 0.243 67 D C -0.092 176.219 176.300 0.019 0.000 1.146 67 D CA 0.280 54.300 54.000 0.033 0.000 0.877 67 D CB 0.854 41.690 40.800 0.061 0.000 1.176 67 D HN 0.425 nan 8.370 nan 0.000 0.461 68 T N 1.615 116.167 114.554 -0.003 0.000 2.888 68 T HA 0.283 4.633 4.350 -0.000 0.000 0.301 68 T C 0.684 175.382 174.700 -0.003 0.000 1.001 68 T CA -0.585 61.498 62.100 -0.028 0.000 1.147 68 T CB 0.630 69.480 68.868 -0.029 0.000 0.931 68 T HN 0.214 nan 8.240 nan 0.000 0.541 69 V N 1.072 120.959 119.914 -0.046 0.000 3.211 69 V HA 0.859 4.979 4.120 -0.000 0.000 0.319 69 V C 0.142 176.235 176.094 -0.002 0.000 1.096 69 V CA -0.959 61.330 62.300 -0.018 0.000 1.029 69 V CB 1.911 33.650 31.823 -0.139 0.000 1.137 69 V HN 0.724 nan 8.190 nan 0.000 0.453 70 S N 1.072 116.861 115.700 0.149 0.000 2.519 70 S HA 0.478 4.948 4.470 -0.000 0.000 0.309 70 S C -1.335 173.543 174.600 0.462 0.000 1.100 70 S CA -0.475 57.858 58.200 0.223 0.000 1.059 70 S CB 0.826 64.142 63.200 0.192 0.000 1.008 70 S HN 0.939 nan 8.310 nan 0.000 0.478 71 W N 6.104 127.531 121.300 0.212 0.000 2.331 71 W HA 0.571 5.231 4.660 -0.000 0.000 0.306 71 W C 0.037 176.702 176.519 0.244 0.000 1.162 71 W CA -0.705 56.858 57.345 0.362 0.000 1.232 71 W CB 0.598 30.222 29.460 0.272 0.000 1.235 71 W HN 0.744 nan 8.180 nan 0.000 0.479 72 T N 2.297 117.147 114.554 0.493 0.000 2.888 72 T HA 0.373 4.723 4.350 -0.000 0.000 0.288 72 T C 0.782 175.584 174.700 0.170 0.000 1.063 72 T CA -0.769 61.444 62.100 0.188 0.000 1.010 72 T CB 1.911 70.882 68.868 0.172 0.000 1.214 72 T HN 0.397 nan 8.240 nan 0.000 0.533 73 K N 0.389 120.838 120.400 0.081 0.000 2.280 73 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 73 K C 1.274 177.948 176.600 0.124 0.000 1.047 73 K CA 1.116 57.457 56.287 0.090 0.000 0.942 73 K CB 0.028 32.559 32.500 0.051 0.000 0.739 73 K HN 0.645 nan 8.250 nan 0.000 0.457 74 E N 0.264 120.537 120.200 0.121 0.000 2.474 74 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 74 E C 0.087 176.738 176.600 0.085 0.000 1.039 74 E CA -0.009 56.447 56.400 0.093 0.000 0.881 74 E CB 0.067 29.808 29.700 0.068 0.000 0.970 74 E HN -0.105 nan 8.360 nan 0.000 0.486 75 S N 2.357 118.143 115.700 0.144 0.000 2.525 75 S HA 0.112 4.582 4.470 -0.000 0.000 0.285 75 S C 1.079 175.613 174.600 -0.109 0.000 1.283 75 S CA -0.267 57.934 58.200 0.002 0.000 1.072 75 S CB 0.798 64.090 63.200 0.154 0.000 0.867 75 S HN 0.110 nan 8.310 nan 0.000 0.492 76 R N 1.777 122.139 120.500 -0.230 0.000 2.265 76 R HA 0.310 4.650 4.340 -0.000 0.000 0.194 76 R C 1.113 177.275 176.300 -0.230 0.000 0.931 76 R CA 0.388 56.402 56.100 -0.143 0.000 1.032 76 R CB -0.359 29.921 30.300 -0.033 0.000 0.980 76 R HN 0.850 nan 8.270 nan 0.000 0.497 77 G N -0.288 108.160 108.800 -0.586 0.000 2.326 77 G HA2 0.063 4.023 3.960 -0.000 0.000 0.413 77 G HA3 0.063 4.023 3.960 -0.000 0.000 0.413 77 G C -1.635 173.051 174.900 -0.357 0.000 1.444 77 G CA -1.014 43.832 45.100 -0.424 0.000 1.002 77 G HN 0.019 nan 8.290 nan 0.000 0.649 78 W N -0.052 121.426 121.300 0.297 0.000 2.950 78 W HA 0.759 5.419 4.660 -0.000 0.000 0.340 78 W C -0.403 176.172 176.519 0.093 0.000 1.139 78 W CA -1.177 56.148 57.345 -0.033 0.000 1.188 78 W CB 2.201 31.505 29.460 -0.260 0.000 1.426 78 W HN 0.898 nan 8.180 nan 0.000 0.531 79 W N 0.983 122.108 121.300 -0.292 0.000 3.107 79 W HA 0.652 5.312 4.660 -0.000 0.000 0.331 79 W C -1.830 174.425 176.519 -0.440 0.000 1.204 79 W CA -1.650 55.593 57.345 -0.170 0.000 1.184 79 W CB 1.118 30.442 29.460 -0.227 0.000 1.421 79 W HN 0.420 nan 8.180 nan 0.000 0.544 80 W N 1.777 123.315 121.300 0.398 0.000 3.031 80 W HA 0.384 5.044 4.660 0.000 0.000 0.337 80 W C -0.571 176.112 176.519 0.274 0.000 1.187 80 W CA -1.003 56.487 57.345 0.242 0.000 1.166 80 W CB 2.655 32.155 29.460 0.066 0.000 1.437 80 W HN 0.034 nan 8.180 nan 0.000 0.551 81 K N 2.263 122.923 120.400 0.434 0.000 2.259 81 K HA 0.678 4.998 4.320 -0.000 0.000 0.249 81 K C -0.819 175.871 176.600 0.150 0.000 0.942 81 K CA -1.025 55.420 56.287 0.263 0.000 0.816 81 K CB 2.247 34.887 32.500 0.233 0.000 1.155 81 K HN 0.394 nan 8.250 nan 0.000 0.428 82 L N 3.695 124.963 121.223 0.074 0.000 2.346 82 L HA 0.378 4.718 4.340 -0.000 0.000 0.276 82 L C -1.439 175.506 176.870 0.125 0.000 1.006 82 L CA -1.830 52.984 54.840 -0.043 0.000 0.817 82 L CB 2.370 44.162 42.059 -0.446 0.000 1.272 82 L HN 0.364 nan 8.230 nan 0.000 0.421 83 P HA -0.082 nan 4.420 nan 0.000 0.245 83 P C 0.656 178.076 177.300 0.200 0.000 1.212 83 P CA 0.490 63.750 63.100 0.267 0.000 0.774 83 P CB 0.401 32.420 31.700 0.532 0.000 0.999 84 D N 1.802 122.294 120.400 0.153 0.000 2.133 84 D HA -0.218 4.422 4.640 -0.000 0.000 0.192 84 D C 2.079 178.468 176.300 0.149 0.000 1.001 84 D CA 1.982 56.070 54.000 0.147 0.000 0.844 84 D CB -0.632 40.248 40.800 0.133 0.000 0.944 84 D HN 0.057 nan 8.370 nan 0.000 0.447 85 A N -0.336 122.570 122.820 0.143 0.000 2.084 85 A HA -0.093 4.227 4.320 -0.000 0.000 0.221 85 A C 2.165 179.789 177.584 0.066 0.000 1.161 85 A CA 1.124 53.243 52.037 0.137 0.000 0.653 85 A CB -0.559 18.513 19.000 0.121 0.000 0.802 85 A HN 0.446 nan 8.150 nan 0.000 0.457 86 L N -0.692 120.567 121.223 0.061 0.000 2.640 86 L HA 0.058 4.398 4.340 -0.000 0.000 0.230 86 L C 2.284 179.271 176.870 0.194 0.000 1.123 86 L CA 0.366 55.230 54.840 0.041 0.000 0.900 86 L CB -0.247 41.745 42.059 -0.112 0.000 1.146 86 L HN 0.537 nan 8.230 nan 0.000 0.484 87 R N -0.261 120.360 120.500 0.202 0.000 2.211 87 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 87 R C 0.233 176.676 176.300 0.239 0.000 1.144 87 R CA 1.507 57.719 56.100 0.186 0.000 0.992 87 R CB -0.334 30.099 30.300 0.222 0.000 0.869 87 R HN 0.313 nan 8.270 nan 0.000 0.462 88 D N 0.229 120.725 120.400 0.161 0.000 2.462 88 D HA 0.139 4.779 4.640 -0.000 0.000 0.221 88 D C -0.195 176.118 176.300 0.021 0.000 1.173 88 D CA 0.004 54.074 54.000 0.117 0.000 0.831 88 D CB 0.473 41.333 40.800 0.100 0.000 1.001 88 D HN 0.145 nan 8.370 nan 0.000 0.499 89 M N 0.984 120.537 119.600 -0.078 0.000 2.094 89 M HA 0.256 4.736 4.480 -0.000 0.000 0.348 89 M C 1.401 177.519 176.300 -0.303 0.000 1.267 89 M CA -0.159 54.910 55.300 -0.385 0.000 1.125 89 M CB 0.329 32.359 32.600 -0.951 0.000 1.527 89 M HN 0.071 nan 8.290 nan 0.000 0.447 90 G N 3.775 112.551 108.800 -0.040 0.000 2.648 90 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.357 90 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.357 90 G C 0.837 175.823 174.900 0.144 0.000 1.342 90 G CA 0.387 45.571 45.100 0.139 0.000 0.978 90 G HN 0.704 nan 8.290 nan 0.000 0.532 91 L N 0.100 121.448 121.223 0.208 0.000 2.551 91 L HA 0.164 4.504 4.340 -0.000 0.000 0.228 91 L C 2.468 179.428 176.870 0.149 0.000 1.153 91 L CA 0.857 55.790 54.840 0.154 0.000 0.851 91 L CB -0.330 41.816 42.059 0.145 0.000 0.959 91 L HN 0.474 nan 8.230 nan 0.000 0.451 92 F N 0.812 120.822 119.950 0.099 0.000 2.084 92 F HA -0.071 4.456 4.527 -0.000 0.000 0.296 92 F C 2.262 178.055 175.800 -0.012 0.000 1.111 92 F CA 1.602 59.651 58.000 0.082 0.000 1.224 92 F CB -0.620 38.446 39.000 0.110 0.000 0.991 92 F HN -0.012 nan 8.300 nan 0.000 0.471 93 G N -0.027 108.773 108.800 -0.000 0.000 2.440 93 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 93 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 93 G C 1.486 176.363 174.900 -0.038 0.000 1.154 93 G CA 0.797 45.861 45.100 -0.060 0.000 0.767 93 G HN 0.351 nan 8.290 nan 0.000 0.552 94 Q N 0.646 120.466 119.800 0.032 0.000 2.050 94 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 94 Q C 2.484 178.513 176.000 0.047 0.000 0.980 94 Q CA 0.982 56.857 55.803 0.121 0.000 0.840 94 Q CB -0.593 28.226 28.738 0.134 0.000 0.898 94 Q HN 0.436 nan 8.270 nan 0.000 0.424 95 N N 0.409 118.971 118.700 -0.230 0.000 2.223 95 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 95 N C 1.764 176.800 175.510 -0.790 0.000 1.016 95 N CA 0.871 53.605 53.050 -0.527 0.000 0.863 95 N CB -0.176 37.792 38.487 -0.865 0.000 0.983 95 N HN 0.287 nan 8.380 nan 0.000 0.429 96 M N -0.308 118.811 119.600 -0.803 0.000 2.067 96 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 96 M C 1.430 177.583 176.300 -0.245 0.000 1.069 96 M CA 1.644 56.624 55.300 -0.533 0.000 1.117 96 M CB -0.190 32.006 32.600 -0.674 0.000 1.334 96 M HN 0.002 nan 8.290 nan 0.000 0.407 97 Y N -0.995 119.246 120.300 -0.098 0.000 2.439 97 Y HA -0.145 4.405 4.550 0.000 0.000 0.292 97 Y C 1.690 177.503 175.900 -0.144 0.000 1.130 97 Y CA 1.109 59.155 58.100 -0.090 0.000 1.254 97 Y CB -0.615 37.764 38.460 -0.135 0.000 1.000 97 Y HN 0.321 nan 8.280 nan 0.000 0.554 98 Y N -1.422 118.895 120.300 0.029 0.000 2.544 98 Y HA -0.010 4.540 4.550 -0.000 0.000 0.286 98 Y C 0.227 176.023 175.900 -0.172 0.000 1.141 98 Y CA 0.464 58.505 58.100 -0.097 0.000 1.299 98 Y CB -0.193 38.138 38.460 -0.215 0.000 1.030 98 Y HN 0.068 nan 8.280 nan 0.000 0.543 99 H N -2.892 116.261 119.070 0.139 0.000 2.572 99 H HA 0.129 4.685 4.556 -0.000 0.000 0.359 99 H C 0.324 175.785 175.328 0.221 0.000 1.134 99 H CA -0.960 55.193 56.048 0.175 0.000 1.187 99 H CB 0.886 30.756 29.762 0.181 0.000 1.597 99 H HN -0.104 nan 8.280 nan 0.000 0.524 100 Y N 2.460 122.891 120.300 0.218 0.000 2.128 100 Y HA -0.042 4.508 4.550 -0.000 0.000 0.284 100 Y C -0.318 175.680 175.900 0.165 0.000 1.154 100 Y CA 1.517 59.711 58.100 0.156 0.000 1.149 100 Y CB -0.166 38.367 38.460 0.121 0.000 0.976 100 Y HN 0.421 nan 8.280 nan 0.000 0.505 101 L N -0.227 120.992 121.223 -0.006 0.000 2.330 101 L HA 0.714 5.054 4.340 -0.000 0.000 0.271 101 L C 0.078 176.955 176.870 0.010 0.000 1.013 101 L CA -0.449 54.294 54.840 -0.160 0.000 0.816 101 L CB 2.014 43.872 42.059 -0.335 0.000 1.287 101 L HN 0.173 nan 8.230 nan 0.000 0.435 102 G N 1.145 109.891 108.800 -0.091 0.000 2.732 102 G HA2 0.643 4.603 3.960 -0.000 0.000 0.296 102 G HA3 0.643 4.603 3.960 -0.000 0.000 0.296 102 G C -1.852 172.799 174.900 -0.415 0.000 1.448 102 G CA -0.778 44.148 45.100 -0.290 0.000 0.911 102 G HN 0.659 nan 8.290 nan 0.000 0.528 103 R N -0.662 119.421 120.500 -0.694 0.000 2.795 103 R HA 0.897 5.237 4.340 -0.000 0.000 0.275 103 R C -1.129 174.766 176.300 -0.675 0.000 0.981 103 R CA -0.989 54.578 56.100 -0.888 0.000 0.917 103 R CB 2.282 31.758 30.300 -1.374 0.000 1.202 103 R HN 0.676 nan 8.270 nan 0.000 0.469 104 S N 0.085 115.520 115.700 -0.442 0.000 2.543 104 S HA 0.636 5.106 4.470 -0.000 0.000 0.274 104 S C -0.915 173.454 174.600 -0.384 0.000 1.149 104 S CA -0.315 57.659 58.200 -0.377 0.000 0.866 104 S CB 1.695 64.724 63.200 -0.284 0.000 1.111 104 S HN 0.932 nan 8.310 nan 0.000 0.457 105 G N 1.227 109.706 108.800 -0.534 0.000 2.552 105 G HA2 0.760 4.720 3.960 -0.000 0.000 0.318 105 G HA3 0.760 4.720 3.960 -0.000 0.000 0.318 105 G C -1.944 172.369 174.900 -0.978 0.000 1.240 105 G CA -0.467 44.317 45.100 -0.527 0.000 1.002 105 G HN 0.592 nan 8.290 nan 0.000 0.493 106 Y N -1.964 118.182 120.300 -0.255 0.000 2.552 106 Y HA 0.451 5.001 4.550 0.000 0.000 0.337 106 Y C 0.009 175.717 175.900 -0.320 0.000 1.094 106 Y CA -0.843 57.087 58.100 -0.283 0.000 1.028 106 Y CB 2.224 40.520 38.460 -0.275 0.000 1.321 106 Y HN 0.429 nan 8.280 nan 0.000 0.456 107 T N 2.795 117.293 114.554 -0.094 0.000 2.756 107 T HA 0.500 4.850 4.350 -0.000 0.000 0.290 107 T C -0.735 173.996 174.700 0.052 0.000 0.985 107 T CA -0.553 61.511 62.100 -0.060 0.000 0.955 107 T CB 0.490 69.374 68.868 0.025 0.000 0.930 107 T HN 0.326 nan 8.240 nan 0.000 0.451 108 V N 4.501 124.397 119.914 -0.030 0.000 2.350 108 V HA 0.294 4.414 4.120 -0.000 0.000 0.276 108 V C -0.341 175.753 176.094 -0.001 0.000 1.028 108 V CA -0.702 61.566 62.300 -0.053 0.000 0.860 108 V CB 0.687 32.407 31.823 -0.172 0.000 0.990 108 V HN 0.831 nan 8.190 nan 0.000 0.453 109 H N 3.928 122.930 119.070 -0.114 0.000 2.718 109 H HA 0.568 5.124 4.556 -0.000 0.000 0.295 109 H C -0.780 174.429 175.328 -0.199 0.000 1.051 109 H CA -0.364 55.586 56.048 -0.163 0.000 1.260 109 H CB 1.323 30.947 29.762 -0.230 0.000 1.403 109 H HN 0.431 nan 8.280 nan 0.000 0.488 110 V N 5.747 125.379 119.914 -0.471 0.000 2.461 110 V HA 0.232 4.352 4.120 -0.000 0.000 0.275 110 V C -0.048 175.733 176.094 -0.522 0.000 1.047 110 V CA -0.409 61.631 62.300 -0.434 0.000 0.955 110 V CB 1.233 32.860 31.823 -0.326 0.000 0.988 110 V HN 0.773 nan 8.190 nan 0.000 0.471 111 Q N 3.134 122.702 119.800 -0.386 0.000 2.331 111 Q HA 0.665 5.005 4.340 -0.000 0.000 0.267 111 Q C -0.832 175.058 176.000 -0.183 0.000 1.006 111 Q CA -0.297 55.333 55.803 -0.289 0.000 0.818 111 Q CB 2.157 30.771 28.738 -0.206 0.000 1.276 111 Q HN 0.783 nan 8.270 nan 0.000 0.450 112 C N 4.493 123.717 119.300 -0.126 0.000 3.140 112 C HA 0.346 4.806 4.460 -0.000 0.000 0.374 112 C C -1.397 173.576 174.990 -0.027 0.000 1.055 112 C CA -0.725 58.264 59.018 -0.050 0.000 1.315 112 C CB -0.235 27.507 27.740 0.003 0.000 1.732 112 C HN 1.013 nan 8.230 nan 0.000 0.532 113 N N 3.795 122.464 118.700 -0.052 0.000 2.477 113 N HA 0.839 5.579 4.740 -0.000 0.000 0.284 113 N C 0.015 175.439 175.510 -0.142 0.000 1.182 113 N CA 0.122 53.128 53.050 -0.073 0.000 0.949 113 N CB 2.367 40.810 38.487 -0.073 0.000 1.204 113 N HN 0.724 nan 8.380 nan 0.000 0.526 114 A N 0.559 123.258 122.820 -0.201 0.000 2.098 114 A HA 0.648 4.968 4.320 -0.000 0.000 0.179 114 A C -0.530 176.822 177.584 -0.387 0.000 1.358 114 A CA 0.524 52.283 52.037 -0.463 0.000 1.998 114 A CB -0.154 18.525 19.000 -0.535 0.000 2.323 114 A HN 1.136 nan 8.150 nan 0.000 0.955 115 S N -1.545 114.011 115.700 -0.240 0.000 2.595 115 S HA 0.420 4.890 4.470 -0.000 0.000 0.270 115 S C -0.446 174.255 174.600 0.169 0.000 1.145 115 S CA 0.072 58.305 58.200 0.054 0.000 0.825 115 S CB 0.927 64.263 63.200 0.227 0.000 1.107 115 S HN 0.440 nan 8.310 nan 0.000 0.461 116 K N -0.187 120.303 120.400 0.150 0.000 2.519 116 K HA 0.121 4.441 4.320 -0.000 0.000 0.196 116 K C 0.096 176.559 176.600 -0.228 0.000 1.041 116 K CA 1.341 57.596 56.287 -0.054 0.000 0.954 116 K CB -0.456 31.943 32.500 -0.169 0.000 0.774 116 K HN 0.573 nan 8.250 nan 0.000 0.480 117 F N -1.118 118.963 119.950 0.218 0.000 2.678 117 F HA 0.155 4.682 4.527 -0.000 0.000 0.305 117 F C 0.471 176.473 175.800 0.337 0.000 1.090 117 F CA -0.437 57.713 58.000 0.251 0.000 1.272 117 F CB 0.161 39.341 39.000 0.301 0.000 1.060 117 F HN -0.073 nan 8.300 nan 0.000 0.576 118 H N 0.522 119.788 119.070 0.325 0.000 2.508 118 H HA 0.551 5.107 4.556 -0.000 0.000 0.344 118 H C -0.064 175.328 175.328 0.106 0.000 1.192 118 H CA -0.725 55.465 56.048 0.237 0.000 1.290 118 H CB 0.791 30.574 29.762 0.035 0.000 1.571 118 H HN 0.101 nan 8.280 nan 0.000 0.555 119 Q N 0.085 119.999 119.800 0.191 0.000 2.462 119 Q HA 0.686 5.026 4.340 -0.000 0.000 0.285 119 Q C -1.038 175.016 176.000 0.089 0.000 1.035 119 Q CA -1.273 54.603 55.803 0.122 0.000 0.799 119 Q CB 3.037 31.832 28.738 0.094 0.000 1.452 119 Q HN 0.921 nan 8.270 nan 0.000 0.404 120 G N -0.460 108.437 108.800 0.162 0.000 2.352 120 G HA2 0.499 4.459 3.960 -0.000 0.000 0.305 120 G HA3 0.499 4.459 3.960 -0.000 0.000 0.305 120 G C -1.961 173.200 174.900 0.435 0.000 1.537 120 G CA -0.296 44.987 45.100 0.306 0.000 0.959 120 G HN 1.030 nan 8.290 nan 0.000 0.668 121 A N 0.648 123.746 122.820 0.464 0.000 2.414 121 A HA 0.775 5.095 4.320 -0.000 0.000 0.286 121 A C -0.583 177.091 177.584 0.150 0.000 1.073 121 A CA -0.505 51.697 52.037 0.276 0.000 0.727 121 A CB 1.003 20.116 19.000 0.188 0.000 1.215 121 A HN 1.073 nan 8.150 nan 0.000 0.430 122 L N 2.696 123.909 121.223 -0.017 0.000 2.264 122 L HA 0.541 4.881 4.340 -0.000 0.000 0.289 122 L C 1.005 177.809 176.870 -0.110 0.000 1.044 122 L CA -0.567 54.172 54.840 -0.170 0.000 0.807 122 L CB 1.681 43.536 42.059 -0.340 0.000 1.192 122 L HN 0.828 nan 8.230 nan 0.000 0.425 123 G N 3.318 112.064 108.800 -0.091 0.000 2.349 123 G HA2 0.421 4.381 3.960 -0.000 0.000 0.281 123 G HA3 0.421 4.381 3.960 -0.000 0.000 0.281 123 G C -0.375 174.192 174.900 -0.555 0.000 1.182 123 G CA -0.231 44.663 45.100 -0.344 0.000 0.899 123 G HN 0.341 nan 8.290 nan 0.000 0.455 124 V N 3.775 123.300 119.914 -0.649 0.000 2.313 124 V HA 0.392 4.512 4.120 -0.000 0.000 0.278 124 V C -0.743 175.039 176.094 -0.520 0.000 1.017 124 V CA -0.595 61.459 62.300 -0.410 0.000 0.823 124 V CB 0.222 31.903 31.823 -0.236 0.000 1.010 124 V HN 0.543 nan 8.190 nan 0.000 0.443 125 F N 2.833 122.788 119.950 0.008 0.000 2.458 125 F HA 0.755 5.282 4.527 -0.000 0.000 0.336 125 F C 0.536 176.348 175.800 0.020 0.000 1.114 125 F CA -0.740 57.274 58.000 0.023 0.000 0.987 125 F CB 1.734 40.719 39.000 -0.026 0.000 1.130 125 F HN 0.478 nan 8.300 nan 0.000 0.458 126 A N 3.442 126.374 122.820 0.187 0.000 2.253 126 A HA 0.698 5.018 4.320 -0.000 0.000 0.316 126 A C -0.925 176.819 177.584 0.267 0.000 1.327 126 A CA -0.597 51.518 52.037 0.129 0.000 0.917 126 A CB 0.260 19.165 19.000 -0.159 0.000 1.162 126 A HN 0.564 nan 8.150 nan 0.000 0.535 127 V N 5.622 125.611 119.914 0.125 0.000 2.370 127 V HA 0.358 4.478 4.120 -0.000 0.000 0.283 127 V C -2.258 173.755 176.094 -0.134 0.000 1.023 127 V CA -1.779 60.312 62.300 -0.349 0.000 0.857 127 V CB 1.424 32.828 31.823 -0.700 0.000 0.985 127 V HN 0.769 nan 8.190 nan 0.000 0.443 128 P HA 0.153 nan 4.420 nan 0.000 0.271 128 P C -0.044 177.055 177.300 -0.335 0.000 1.216 128 P CA 0.180 62.910 63.100 -0.617 0.000 0.771 128 P CB 0.383 31.741 31.700 -0.570 0.000 0.864 129 E N 0.514 120.549 120.200 -0.275 0.000 2.228 129 E HA -0.243 4.107 4.350 -0.000 0.000 0.213 129 E C -0.072 176.443 176.600 -0.142 0.000 1.282 129 E CA 0.650 56.971 56.400 -0.131 0.000 0.707 129 E CB -1.796 27.850 29.700 -0.089 0.000 1.150 129 E HN 0.626 nan 8.360 nan 0.000 0.362 130 M N 1.063 120.566 119.600 -0.163 0.000 3.442 130 M HA 0.039 4.519 4.480 -0.000 0.000 0.232 130 M C -0.287 175.856 176.300 -0.261 0.000 1.508 130 M CA 0.011 55.180 55.300 -0.218 0.000 1.647 130 M CB -0.166 32.315 32.600 -0.198 0.000 1.126 130 M HN 0.209 nan 8.290 nan 0.000 0.557 131 C N 4.340 123.511 119.300 -0.214 0.000 2.651 131 C HA 0.260 4.720 4.460 -0.000 0.000 0.410 131 C C 0.451 175.213 174.990 -0.379 0.000 1.372 131 C CA -0.628 58.251 59.018 -0.231 0.000 1.707 131 C CB -1.218 26.446 27.740 -0.126 0.000 2.501 131 C HN 0.667 nan 8.230 nan 0.000 0.598 132 L N 3.459 124.279 121.223 -0.671 0.000 2.331 132 L HA 0.619 4.959 4.340 -0.000 0.000 0.275 132 L C 0.694 177.242 176.870 -0.537 0.000 1.022 132 L CA -0.348 53.950 54.840 -0.905 0.000 0.812 132 L CB 0.972 41.937 42.059 -1.823 0.000 1.257 132 L HN 0.730 nan 8.230 nan 0.000 0.435 133 A N 1.296 123.932 122.820 -0.306 0.000 2.388 133 A HA 0.573 4.893 4.320 -0.000 0.000 0.257 133 A C 0.430 178.113 177.584 0.166 0.000 1.095 133 A CA 0.094 52.094 52.037 -0.062 0.000 0.791 133 A CB 0.439 19.367 19.000 -0.119 0.000 1.029 133 A HN 0.799 nan 8.150 nan 0.000 0.489 134 G N 0.148 109.075 108.800 0.212 0.000 2.562 134 G HA2 0.391 4.351 3.960 -0.000 0.000 0.275 134 G HA3 0.391 4.351 3.960 -0.000 0.000 0.275 134 G C 0.276 175.348 174.900 0.287 0.000 1.196 134 G CA 0.305 45.557 45.100 0.252 0.000 0.908 134 G HN 0.791 nan 8.290 nan 0.000 0.524 135 D N -1.657 118.885 120.400 0.237 0.000 2.349 135 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 135 D C 0.958 177.385 176.300 0.211 0.000 1.029 135 D CA 0.066 54.205 54.000 0.231 0.000 0.879 135 D CB 0.216 41.059 40.800 0.072 0.000 0.906 135 D HN 0.185 nan 8.370 nan 0.000 0.528 136 S N -0.532 115.306 115.700 0.229 0.000 2.509 136 S HA 0.357 4.827 4.470 -0.000 0.000 0.297 136 S C 0.074 174.804 174.600 0.217 0.000 1.118 136 S CA -0.799 57.514 58.200 0.187 0.000 1.074 136 S CB 0.796 64.086 63.200 0.151 0.000 1.038 136 S HN 0.149 nan 8.310 nan 0.000 0.498 137 N N 1.480 120.287 118.700 0.178 0.000 2.234 137 N HA 0.088 4.828 4.740 -0.000 0.000 0.227 137 N C 0.716 176.274 175.510 0.080 0.000 1.151 137 N CA 0.262 53.397 53.050 0.143 0.000 0.865 137 N CB 0.593 39.184 38.487 0.173 0.000 1.066 137 N HN 0.758 nan 8.380 nan 0.000 0.515 138 T N -3.660 110.933 114.554 0.066 0.000 2.978 138 T HA 0.127 4.477 4.350 -0.000 0.000 0.248 138 T C 0.596 175.303 174.700 0.012 0.000 1.018 138 T CA 0.287 62.407 62.100 0.033 0.000 1.026 138 T CB 0.522 69.405 68.868 0.025 0.000 1.032 138 T HN -0.208 nan 8.240 nan 0.000 0.485 139 T N 2.788 117.357 114.554 0.024 0.000 2.971 139 T HA 0.568 4.918 4.350 -0.000 0.000 0.304 139 T C -0.446 174.277 174.700 0.038 0.000 1.038 139 T CA -0.777 61.312 62.100 -0.018 0.000 1.007 139 T CB 1.939 70.729 68.868 -0.130 0.000 1.055 139 T HN 0.470 nan 8.240 nan 0.000 0.451 140 T N 0.307 114.875 114.554 0.024 0.000 2.902 140 T HA 0.562 4.912 4.350 -0.000 0.000 0.280 140 T C 0.927 175.670 174.700 0.073 0.000 0.992 140 T CA -0.966 61.163 62.100 0.049 0.000 1.015 140 T CB 0.345 69.227 68.868 0.023 0.000 1.044 140 T HN 0.791 nan 8.240 nan 0.000 0.520 141 M N 0.082 119.736 119.600 0.089 0.000 2.682 141 M HA -0.224 4.256 4.480 -0.000 0.000 0.196 141 M C 0.538 176.925 176.300 0.145 0.000 0.542 141 M CA 0.866 56.225 55.300 0.098 0.000 0.593 141 M CB -2.004 30.635 32.600 0.064 0.000 2.183 141 M HN 0.941 nan 8.290 nan 0.000 0.663 142 H N -0.720 118.360 119.070 0.016 0.000 2.542 142 H HA 0.182 4.738 4.556 -0.000 0.000 0.283 142 H C -0.081 175.226 175.328 -0.035 0.000 1.059 142 H CA 0.043 56.090 56.048 -0.001 0.000 1.162 142 H CB 0.580 30.345 29.762 0.006 0.000 1.539 142 H HN 0.265 nan 8.280 nan 0.000 0.543 143 T N 1.674 116.176 114.554 -0.086 0.000 2.853 143 T HA -0.001 4.349 4.350 -0.000 0.000 0.298 143 T C 0.522 175.074 174.700 -0.247 0.000 0.978 143 T CA -0.107 61.821 62.100 -0.286 0.000 1.152 143 T CB 0.859 69.376 68.868 -0.585 0.000 0.914 143 T HN 0.395 nan 8.240 nan 0.000 0.539 144 S N 3.542 119.091 115.700 -0.251 0.000 2.579 144 S HA 0.065 4.535 4.470 -0.000 0.000 0.275 144 S C 1.110 175.677 174.600 -0.054 0.000 1.345 144 S CA -0.696 57.429 58.200 -0.124 0.000 1.031 144 S CB 0.201 63.336 63.200 -0.109 0.000 0.892 144 S HN 0.697 nan 8.310 nan 0.000 0.529 145 Y N 2.290 122.550 120.300 -0.067 0.000 2.151 145 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 145 Y C 2.401 178.294 175.900 -0.011 0.000 1.166 145 Y CA 2.414 60.505 58.100 -0.016 0.000 1.163 145 Y CB -0.538 37.932 38.460 0.016 0.000 0.974 145 Y HN 0.753 nan 8.280 nan 0.000 0.511 146 Q N 0.300 120.179 119.800 0.131 0.000 2.050 146 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 146 Q C 1.900 177.869 176.000 -0.052 0.000 0.980 146 Q CA 1.930 57.765 55.803 0.053 0.000 0.840 146 Q CB -0.373 28.402 28.738 0.061 0.000 0.898 146 Q HN 0.479 nan 8.270 nan 0.000 0.424 147 N N -0.314 118.324 118.700 -0.104 0.000 2.354 147 N HA 0.012 4.752 4.740 -0.000 0.000 0.179 147 N C 1.406 176.815 175.510 -0.168 0.000 1.021 147 N CA 1.056 54.021 53.050 -0.141 0.000 0.887 147 N CB -0.136 38.222 38.487 -0.214 0.000 0.974 147 N HN 0.268 nan 8.380 nan 0.000 0.437 148 A N 0.880 123.538 122.820 -0.269 0.000 1.969 148 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 148 A C 0.811 178.469 177.584 0.124 0.000 1.169 148 A CA 0.885 52.837 52.037 -0.141 0.000 0.635 148 A CB -0.062 18.848 19.000 -0.150 0.000 0.810 148 A HN 0.166 nan 8.150 nan 0.000 0.445 149 N N 0.266 118.926 118.700 -0.066 0.000 2.936 149 N HA 0.232 4.972 4.740 -0.000 0.000 0.243 149 N C -2.462 173.048 175.510 -0.000 0.000 1.149 149 N CA -1.152 51.865 53.050 -0.055 0.000 0.914 149 N CB 1.119 39.406 38.487 -0.333 0.000 1.179 149 N HN 0.198 nan 8.380 nan 0.000 0.502 150 P HA 0.033 nan 4.420 nan 0.000 0.237 150 P C 1.053 178.357 177.300 0.007 0.000 1.178 150 P CA 0.592 63.670 63.100 -0.037 0.000 0.766 150 P CB 0.424 32.010 31.700 -0.190 0.000 0.876 151 G N 2.138 110.977 108.800 0.064 0.000 2.575 151 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 151 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 151 G C 1.005 175.990 174.900 0.142 0.000 1.264 151 G CA 0.543 45.706 45.100 0.104 0.000 0.935 151 G HN 0.400 nan 8.290 nan 0.000 0.568 152 E N 0.941 121.227 120.200 0.142 0.000 2.265 152 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 152 E C 2.172 178.946 176.600 0.289 0.000 0.996 152 E CA 1.671 58.189 56.400 0.197 0.000 0.832 152 E CB -0.291 29.474 29.700 0.108 0.000 0.756 152 E HN 0.796 nan 8.360 nan 0.000 0.491 153 K N 0.794 121.278 120.400 0.139 0.000 2.283 153 K HA 0.066 4.386 4.320 -0.000 0.000 0.202 153 K C 1.204 177.730 176.600 -0.123 0.000 1.048 153 K CA 0.685 57.014 56.287 0.071 0.000 0.948 153 K CB -0.353 32.136 32.500 -0.018 0.000 0.742 153 K HN 0.215 nan 8.250 nan 0.000 0.458 154 G N 0.292 108.901 108.800 -0.318 0.000 2.645 154 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.246 154 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.246 154 G C 0.040 174.244 174.900 -1.159 0.000 1.322 154 G CA -0.500 43.971 45.100 -1.048 0.000 0.898 154 G HN 0.722 nan 8.290 nan 0.000 0.573 155 G N -2.191 105.471 108.800 -1.897 0.000 2.949 155 G HA2 1.075 5.035 3.960 -0.000 0.000 0.285 155 G HA3 1.075 5.035 3.960 -0.000 0.000 0.285 155 G C -0.240 173.853 174.900 -1.346 0.000 1.395 155 G CA 0.978 45.002 45.100 -1.794 0.000 0.901 155 G HN 2.084 nan 8.290 nan 0.000 0.519 156 T N -2.408 111.725 114.554 -0.701 0.000 2.901 156 T HA 0.719 5.069 4.350 -0.000 0.000 0.293 156 T C -1.011 173.613 174.700 -0.127 0.000 1.084 156 T CA -0.685 61.195 62.100 -0.367 0.000 1.008 156 T CB 1.732 70.417 68.868 -0.306 0.000 1.170 156 T HN 0.223 nan 8.240 nan 0.000 0.509 157 F N 0.710 120.646 119.950 -0.024 0.000 2.378 157 F HA 0.658 5.185 4.527 -0.000 0.000 0.325 157 F C 1.238 177.016 175.800 -0.037 0.000 1.097 157 F CA -0.343 57.666 58.000 0.016 0.000 1.079 157 F CB 1.874 40.863 39.000 -0.018 0.000 1.240 157 F HN 0.758 nan 8.300 nan 0.000 0.519 158 T N -0.217 114.461 114.554 0.208 0.000 2.887 158 T HA 0.486 4.836 4.350 -0.000 0.000 0.288 158 T C 0.812 175.602 174.700 0.151 0.000 1.021 158 T CA -0.298 61.879 62.100 0.128 0.000 1.000 158 T CB 1.450 70.379 68.868 0.101 0.000 1.034 158 T HN 0.713 nan 8.240 nan 0.000 0.467 159 G N 1.744 110.622 108.800 0.130 0.000 2.813 159 G HA2 0.223 4.183 3.960 -0.000 0.000 0.209 159 G HA3 0.223 4.183 3.960 -0.000 0.000 0.209 159 G C 0.302 175.325 174.900 0.205 0.000 1.150 159 G CA 0.190 45.393 45.100 0.172 0.000 0.785 159 G HN 0.700 nan 8.290 nan 0.000 0.535 160 T N 0.492 115.145 114.554 0.164 0.000 2.841 160 T HA 0.369 4.719 4.350 -0.000 0.000 0.285 160 T C -1.387 173.429 174.700 0.193 0.000 0.991 160 T CA -0.613 61.588 62.100 0.169 0.000 0.966 160 T CB 1.919 70.845 68.868 0.098 0.000 0.962 160 T HN 0.057 nan 8.240 nan 0.000 0.438 161 F N 3.512 123.502 119.950 0.066 0.000 2.467 161 F HA 0.488 5.015 4.527 -0.000 0.000 0.362 161 F C 0.533 176.356 175.800 0.038 0.000 1.090 161 F CA -0.148 57.876 58.000 0.040 0.000 1.202 161 F CB 0.681 39.698 39.000 0.029 0.000 1.113 161 F HN 0.438 nan 8.300 nan 0.000 0.541 162 T N 8.292 122.432 114.554 -0.690 0.000 2.930 162 T HA 0.455 4.805 4.350 -0.000 0.000 0.313 162 T C -2.882 171.346 174.700 -0.787 0.000 1.019 162 T CA -1.870 59.866 62.100 -0.607 0.000 1.004 162 T CB 0.515 69.237 68.868 -0.243 0.000 0.987 162 T HN 0.391 nan 8.240 nan 0.000 0.456 163 P HA 0.234 nan 4.420 nan 0.000 0.271 163 P C -0.513 176.658 177.300 -0.216 0.000 1.220 163 P CA -0.258 62.544 63.100 -0.497 0.000 0.768 163 P CB 0.437 32.005 31.700 -0.220 0.000 0.848 164 D N 2.193 122.521 120.400 -0.121 0.000 2.346 164 D HA -0.004 4.636 4.640 -0.000 0.000 0.267 164 D C 0.526 176.811 176.300 -0.025 0.000 1.320 164 D CA 0.325 54.291 54.000 -0.057 0.000 0.951 164 D CB -0.481 40.306 40.800 -0.021 0.000 1.079 164 D HN 0.184 nan 8.370 nan 0.000 0.509 165 N N 2.632 121.314 118.700 -0.031 0.000 2.398 165 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 165 N C -0.017 175.491 175.510 -0.004 0.000 1.122 165 N CA -0.186 52.856 53.050 -0.013 0.000 0.866 165 N CB 0.070 38.546 38.487 -0.019 0.000 0.970 165 N HN 0.280 nan 8.380 nan 0.000 0.462 166 N N 1.860 120.557 118.700 -0.004 0.000 2.421 166 N HA 0.006 4.746 4.740 -0.000 0.000 0.260 166 N C 0.265 175.783 175.510 0.013 0.000 1.173 166 N CA 0.397 53.448 53.050 0.002 0.000 0.960 166 N CB 0.488 38.973 38.487 -0.003 0.000 1.273 166 N HN 0.261 nan 8.380 nan 0.000 0.497 167 Q N 1.302 121.110 119.800 0.015 0.000 2.432 167 Q HA -0.019 4.321 4.340 -0.000 0.000 0.205 167 Q C 0.915 176.929 176.000 0.023 0.000 0.945 167 Q CA 0.657 56.474 55.803 0.022 0.000 0.924 167 Q CB 0.412 29.160 28.738 0.016 0.000 1.016 167 Q HN 0.555 nan 8.270 nan 0.000 0.503 168 T N 0.307 114.870 114.554 0.016 0.000 2.852 168 T HA -0.026 4.324 4.350 -0.000 0.000 0.256 168 T C 0.689 175.400 174.700 0.018 0.000 1.038 168 T CA 0.906 63.015 62.100 0.014 0.000 1.141 168 T CB 0.222 69.095 68.868 0.008 0.000 0.869 168 T HN 0.198 nan 8.240 nan 0.000 0.439 169 S N 2.404 118.112 115.700 0.015 0.000 2.259 169 S HA 0.469 4.939 4.470 -0.000 0.000 0.181 169 S C -3.042 171.564 174.600 0.010 0.000 1.589 169 S CA -1.443 56.764 58.200 0.012 0.000 1.234 169 S CB 1.178 64.380 63.200 0.003 0.000 1.119 169 S HN 0.145 nan 8.310 nan 0.000 0.458 170 P HA 0.220 nan 4.420 nan 0.000 0.268 170 P C 0.998 178.285 177.300 -0.023 0.000 1.204 170 P CA -0.162 62.950 63.100 0.021 0.000 0.768 170 P CB 0.646 32.395 31.700 0.081 0.000 0.842 171 A N 4.298 127.100 122.820 -0.030 0.000 1.940 171 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 171 A C 1.114 178.642 177.584 -0.094 0.000 1.176 171 A CA 1.118 53.124 52.037 -0.051 0.000 0.631 171 A CB -0.943 18.032 19.000 -0.041 0.000 0.814 171 A HN 0.638 nan 8.150 nan 0.000 0.446 172 R N -1.382 119.045 120.500 -0.123 0.000 3.525 172 R HA -0.191 4.149 4.340 -0.000 0.000 0.276 172 R C -0.194 175.974 176.300 -0.219 0.000 1.116 172 R CA 1.146 57.112 56.100 -0.222 0.000 0.745 172 R CB -1.704 28.396 30.300 -0.334 0.000 1.185 172 R HN 0.906 nan 8.270 nan 0.000 0.454 173 R N -1.106 119.302 120.500 -0.153 0.000 2.902 173 R HA 0.546 4.886 4.340 -0.000 0.000 0.258 173 R C -0.368 175.871 176.300 -0.101 0.000 1.071 173 R CA -0.986 55.001 56.100 -0.188 0.000 1.024 173 R CB 0.585 30.833 30.300 -0.088 0.000 1.184 173 R HN -0.174 nan 8.270 nan 0.000 0.492 174 F N -0.235 119.725 119.950 0.017 0.000 2.450 174 F HA 0.248 4.775 4.527 -0.000 0.000 0.339 174 F C 0.653 176.471 175.800 0.029 0.000 1.146 174 F CA -1.034 56.959 58.000 -0.011 0.000 1.267 174 F CB 0.900 39.837 39.000 -0.104 0.000 1.178 174 F HN 0.466 nan 8.300 nan 0.000 0.585 175 C N 4.974 124.442 119.300 0.281 0.000 3.188 175 C HA 0.469 4.929 4.460 -0.000 0.000 0.230 175 C C -2.636 172.458 174.990 0.173 0.000 1.239 175 C CA -1.969 57.191 59.018 0.236 0.000 1.494 175 C CB -1.070 26.876 27.740 0.345 0.000 1.798 175 C HN 0.437 nan 8.230 nan 0.000 0.458 176 P HA 0.196 nan 4.420 nan 0.000 0.280 176 P C -0.285 177.088 177.300 0.122 0.000 1.386 176 P CA 0.169 63.223 63.100 -0.075 0.000 0.899 176 P CB 0.693 32.106 31.700 -0.479 0.000 1.098 177 V N 4.449 124.413 119.914 0.082 0.000 2.427 177 V HA -0.012 4.108 4.120 -0.000 0.000 0.268 177 V C 1.513 177.623 176.094 0.026 0.000 1.046 177 V CA 0.071 62.402 62.300 0.053 0.000 0.970 177 V CB 0.442 32.201 31.823 -0.107 0.000 1.001 177 V HN 0.561 nan 8.190 nan 0.000 0.476 178 D N 5.088 125.556 120.400 0.114 0.000 2.126 178 D HA -0.335 4.305 4.640 -0.000 0.000 0.190 178 D C 1.614 177.840 176.300 -0.122 0.000 1.001 178 D CA 2.407 56.373 54.000 -0.057 0.000 0.841 178 D CB -0.672 40.119 40.800 -0.015 0.000 0.949 178 D HN 0.760 nan 8.370 nan 0.000 0.446 179 Y N -0.241 120.030 120.300 -0.049 0.000 2.639 179 Y HA 0.247 4.797 4.550 -0.000 0.000 0.297 179 Y C 1.547 177.412 175.900 -0.059 0.000 1.151 179 Y CA 0.166 58.233 58.100 -0.056 0.000 1.335 179 Y CB -0.537 37.911 38.460 -0.021 0.000 0.994 179 Y HN 0.012 nan 8.280 nan 0.000 0.548 180 L N 1.117 122.010 121.223 -0.551 0.000 2.818 180 L HA 0.201 4.540 4.340 -0.000 0.000 0.243 180 L C 0.657 177.393 176.870 -0.224 0.000 1.185 180 L CA -0.428 54.176 54.840 -0.393 0.000 0.988 180 L CB 0.100 41.851 42.059 -0.514 0.000 1.292 180 L HN 0.284 nan 8.230 nan 0.000 0.519 181 L N 1.849 122.949 121.223 -0.204 0.000 3.970 181 L HA -0.295 4.045 4.340 -0.000 0.000 0.425 181 L C 1.167 178.057 176.870 0.034 0.000 1.162 181 L CA 1.066 55.805 54.840 -0.169 0.000 0.968 181 L CB -1.530 40.420 42.059 -0.183 0.000 1.896 181 L HN 0.605 nan 8.230 nan 0.000 1.006 182 G N -0.243 108.604 108.800 0.079 0.000 2.186 182 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.266 182 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.266 182 G C 0.532 175.323 174.900 -0.181 0.000 0.982 182 G CA 1.005 46.099 45.100 -0.011 0.000 0.670 182 G HN 1.403 nan 8.290 nan 0.000 0.533 183 N N -1.549 117.054 118.700 -0.162 0.000 2.232 183 N HA 0.432 5.172 4.740 -0.000 0.000 0.240 183 N C 1.233 176.658 175.510 -0.142 0.000 1.307 183 N CA 0.673 53.621 53.050 -0.170 0.000 0.859 183 N CB -0.009 38.382 38.487 -0.160 0.000 1.260 183 N HN 1.495 nan 8.380 nan 0.000 0.501 184 G N -0.093 108.611 108.800 -0.160 0.000 2.132 184 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.234 184 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.234 184 G C -0.055 174.780 174.900 -0.109 0.000 0.989 184 G CA 0.520 45.532 45.100 -0.147 0.000 0.676 184 G HN 0.974 nan 8.290 nan 0.000 0.522 185 T N -1.672 112.819 114.554 -0.104 0.000 2.908 185 T HA 0.731 5.081 4.350 -0.000 0.000 0.290 185 T C 0.179 174.832 174.700 -0.079 0.000 1.034 185 T CA -1.006 61.051 62.100 -0.072 0.000 1.010 185 T CB 2.171 71.011 68.868 -0.046 0.000 1.068 185 T HN 0.550 nan 8.240 nan 0.000 0.481 186 L N 3.352 124.547 121.223 -0.046 0.000 2.410 186 L HA 0.227 4.567 4.340 -0.000 0.000 0.273 186 L C 1.872 178.709 176.870 -0.054 0.000 1.144 186 L CA -0.623 54.204 54.840 -0.022 0.000 0.863 186 L CB 0.671 42.745 42.059 0.025 0.000 1.140 186 L HN 0.741 nan 8.230 nan 0.000 0.463 187 L N 3.795 124.976 121.223 -0.071 0.000 2.081 187 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 187 L C 2.198 179.018 176.870 -0.083 0.000 1.080 187 L CA 2.196 56.942 54.840 -0.156 0.000 0.754 187 L CB -0.373 41.605 42.059 -0.136 0.000 0.893 187 L HN 0.832 nan 8.230 nan 0.000 0.433 188 G N -0.742 108.098 108.800 0.068 0.000 2.499 188 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.221 188 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.221 188 G C 1.254 176.306 174.900 0.254 0.000 1.109 188 G CA 0.950 46.177 45.100 0.211 0.000 0.749 188 G HN 0.506 nan 8.290 nan 0.000 0.568 189 N N 0.637 119.382 118.700 0.075 0.000 2.412 189 N HA 0.112 4.852 4.740 -0.000 0.000 0.184 189 N C 2.200 177.659 175.510 -0.086 0.000 1.101 189 N CA 0.644 53.713 53.050 0.033 0.000 0.881 189 N CB 0.052 38.517 38.487 -0.037 0.000 0.969 189 N HN 0.291 nan 8.380 nan 0.000 0.459 190 A N 0.282 122.940 122.820 -0.270 0.000 2.131 190 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 190 A C 1.438 178.801 177.584 -0.369 0.000 1.158 190 A CA 0.712 52.450 52.037 -0.498 0.000 0.665 190 A CB -0.894 17.335 19.000 -1.285 0.000 0.795 190 A HN 0.177 nan 8.150 nan 0.000 0.460 191 F N -0.087 119.816 119.950 -0.078 0.000 2.494 191 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 191 F C 2.241 178.083 175.800 0.071 0.000 1.106 191 F CA 1.219 59.138 58.000 -0.135 0.000 1.452 191 F CB -0.513 38.375 39.000 -0.188 0.000 1.085 191 F HN 0.199 nan 8.300 nan 0.000 0.569 192 V N -3.211 116.733 119.914 0.050 0.000 2.970 192 V HA -0.092 4.028 4.120 -0.000 0.000 0.260 192 V C 0.800 176.884 176.094 -0.017 0.000 1.100 192 V CA 0.468 62.754 62.300 -0.023 0.000 1.122 192 V CB -1.229 30.472 31.823 -0.203 0.000 0.721 192 V HN -0.057 nan 8.190 nan 0.000 0.483 193 F N 1.842 121.926 119.950 0.223 0.000 2.389 193 F HA 0.569 5.096 4.527 -0.000 0.000 0.337 193 F C -1.970 174.007 175.800 0.296 0.000 1.112 193 F CA -3.245 54.902 58.000 0.244 0.000 1.192 193 F CB -0.308 38.821 39.000 0.214 0.000 1.185 193 F HN -0.041 nan 8.300 nan 0.000 0.552 194 P HA 0.014 nan 4.420 nan 0.000 0.260 194 P C -0.777 176.608 177.300 0.142 0.000 1.185 194 P CA 0.790 63.927 63.100 0.061 0.000 0.763 194 P CB -0.024 31.570 31.700 -0.177 0.000 0.776 195 H N 1.185 120.264 119.070 0.015 0.000 2.990 195 H HA 0.542 5.098 4.556 -0.000 0.000 0.336 195 H C -1.298 173.966 175.328 -0.108 0.000 1.306 195 H CA -0.917 55.076 56.048 -0.092 0.000 1.118 195 H CB 1.406 31.080 29.762 -0.148 0.000 1.856 195 H HN 0.352 nan 8.280 nan 0.000 0.538 196 Q N 0.648 120.379 119.800 -0.116 0.000 2.495 196 Q HA 0.544 4.884 4.340 -0.000 0.000 0.287 196 Q C -0.773 175.203 176.000 -0.040 0.000 1.078 196 Q CA -1.058 54.703 55.803 -0.071 0.000 0.793 196 Q CB 3.558 32.235 28.738 -0.101 0.000 1.459 196 Q HN 0.520 nan 8.270 nan 0.000 0.422 197 I N 1.731 122.314 120.570 0.021 0.000 2.378 197 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 197 I C -0.343 175.768 176.117 -0.010 0.000 0.992 197 I CA -0.654 60.651 61.300 0.008 0.000 1.154 197 I CB 1.494 39.555 38.000 0.101 0.000 1.315 197 I HN 0.415 nan 8.210 nan 0.000 0.448 198 I N 5.630 126.179 120.570 -0.035 0.000 2.278 198 I HA 0.110 4.280 4.170 -0.000 0.000 0.296 198 I C -0.030 176.124 176.117 0.063 0.000 1.121 198 I CA -0.074 61.221 61.300 -0.009 0.000 1.267 198 I CB -0.052 37.921 38.000 -0.045 0.000 1.447 198 I HN 0.507 nan 8.210 nan 0.000 0.509 199 N N 6.525 125.268 118.700 0.071 0.000 2.485 199 N HA 0.268 5.008 4.740 -0.000 0.000 0.243 199 N C 0.824 176.392 175.510 0.097 0.000 0.987 199 N CA -0.333 52.781 53.050 0.106 0.000 0.940 199 N CB 1.092 39.628 38.487 0.082 0.000 1.122 199 N HN 0.485 nan 8.380 nan 0.000 0.509 200 L N 2.978 124.282 121.223 0.136 0.000 2.089 200 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 200 L C 2.377 179.281 176.870 0.058 0.000 1.079 200 L CA 1.515 56.415 54.840 0.100 0.000 0.758 200 L CB -0.368 41.763 42.059 0.119 0.000 0.891 200 L HN 0.658 nan 8.230 nan 0.000 0.433 201 R N -0.873 119.660 120.500 0.055 0.000 2.120 201 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 201 R C 1.783 178.093 176.300 0.016 0.000 1.123 201 R CA 1.786 57.901 56.100 0.026 0.000 0.975 201 R CB -0.823 29.489 30.300 0.019 0.000 0.866 201 R HN 0.202 nan 8.270 nan 0.000 0.446 202 T N 0.607 115.176 114.554 0.025 0.000 2.925 202 T HA 0.040 4.390 4.350 -0.000 0.000 0.245 202 T C 0.368 175.076 174.700 0.013 0.000 1.025 202 T CA 0.765 62.875 62.100 0.017 0.000 1.149 202 T CB -0.060 68.821 68.868 0.022 0.000 0.866 202 T HN 0.473 nan 8.240 nan 0.000 0.437 203 N N 1.660 120.370 118.700 0.016 0.000 2.416 203 N HA 0.224 4.964 4.740 -0.000 0.000 0.276 203 N C -1.112 174.398 175.510 -0.001 0.000 1.261 203 N CA -0.718 52.334 53.050 0.005 0.000 0.790 203 N CB 1.086 39.573 38.487 -0.001 0.000 1.554 203 N HN 0.130 nan 8.380 nan 0.000 0.481 204 N N -1.299 117.391 118.700 -0.017 0.000 2.204 204 N HA 0.201 4.941 4.740 -0.000 0.000 0.219 204 N C -0.380 175.081 175.510 -0.081 0.000 1.151 204 N CA -0.359 52.671 53.050 -0.034 0.000 0.867 204 N CB -0.475 37.992 38.487 -0.034 0.000 1.043 204 N HN 0.771 nan 8.380 nan 0.000 0.516 205 C N -2.747 116.494 119.300 -0.097 0.000 3.311 205 C HA 0.961 5.421 4.460 -0.000 0.000 0.325 205 C C -1.095 173.789 174.990 -0.177 0.000 1.352 205 C CA -1.268 57.625 59.018 -0.208 0.000 1.308 205 C CB 1.229 28.805 27.740 -0.273 0.000 1.619 205 C HN 0.365 nan 8.230 nan 0.000 0.469 206 A N 0.787 123.448 122.820 -0.265 0.000 2.371 206 A HA 0.910 5.230 4.320 -0.000 0.000 0.311 206 A C -0.444 177.051 177.584 -0.149 0.000 1.068 206 A CA -0.218 51.713 52.037 -0.177 0.000 0.744 206 A CB 1.314 20.205 19.000 -0.182 0.000 1.239 206 A HN 1.089 nan 8.150 nan 0.000 0.435 207 T N 2.705 117.232 114.554 -0.044 0.000 2.847 207 T HA 0.528 4.878 4.350 -0.000 0.000 0.291 207 T C -1.093 173.574 174.700 -0.055 0.000 0.998 207 T CA -0.115 62.000 62.100 0.025 0.000 0.967 207 T CB 0.469 69.409 68.868 0.119 0.000 0.954 207 T HN 0.362 nan 8.240 nan 0.000 0.441 208 L N 3.706 124.868 121.223 -0.102 0.000 2.319 208 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 208 L C -0.191 176.542 176.870 -0.228 0.000 1.005 208 L CA -0.644 54.090 54.840 -0.176 0.000 0.828 208 L CB 1.758 43.683 42.059 -0.224 0.000 1.227 208 L HN 0.403 nan 8.230 nan 0.000 0.415 209 V N 5.295 125.045 119.914 -0.272 0.000 2.389 209 V HA 0.313 4.433 4.120 -0.000 0.000 0.264 209 V C 0.166 175.998 176.094 -0.437 0.000 1.049 209 V CA -0.372 61.679 62.300 -0.415 0.000 0.932 209 V CB 0.807 32.242 31.823 -0.646 0.000 1.011 209 V HN 0.466 nan 8.190 nan 0.000 0.475 210 L N 8.430 129.381 121.223 -0.454 0.000 2.272 210 L HA 0.484 4.824 4.340 -0.000 0.000 0.289 210 L C -2.276 174.458 176.870 -0.226 0.000 1.032 210 L CA -1.891 52.650 54.840 -0.499 0.000 0.810 210 L CB 1.655 43.132 42.059 -0.970 0.000 1.205 210 L HN 0.385 nan 8.230 nan 0.000 0.422 211 P HA -0.036 nan 4.420 nan 0.000 0.272 211 P C -0.909 176.605 177.300 0.357 0.000 1.230 211 P CA -0.293 62.883 63.100 0.127 0.000 0.788 211 P CB 0.411 32.233 31.700 0.203 0.000 0.949 212 Y N 1.949 122.313 120.300 0.107 0.000 2.569 212 Y HA 0.216 4.766 4.550 -0.000 0.000 0.332 212 Y C -0.550 175.434 175.900 0.140 0.000 1.120 212 Y CA 0.411 58.596 58.100 0.141 0.000 1.416 212 Y CB 0.045 38.494 38.460 -0.019 0.000 1.210 212 Y HN 0.024 nan 8.280 nan 0.000 0.528 213 V N 7.546 127.201 119.914 -0.431 0.000 2.540 213 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 213 V C -0.556 175.082 176.094 -0.761 0.000 1.035 213 V CA -0.753 61.248 62.300 -0.498 0.000 0.873 213 V CB 1.617 33.160 31.823 -0.466 0.000 0.992 213 V HN 0.900 nan 8.190 nan 0.000 0.428 214 N N 1.405 119.800 118.700 -0.508 0.000 3.322 214 N HA 0.136 4.876 4.740 -0.000 0.000 0.233 214 N C 0.432 175.859 175.510 -0.138 0.000 1.399 214 N CA 0.180 53.035 53.050 -0.325 0.000 0.894 214 N CB 1.911 40.179 38.487 -0.365 0.000 1.440 214 N HN 0.494 nan 8.380 nan 0.000 0.503 215 S N -0.256 115.408 115.700 -0.060 0.000 2.650 215 S HA 0.345 4.815 4.470 -0.000 0.000 0.219 215 S C 0.483 175.086 174.600 0.006 0.000 0.960 215 S CA 0.000 58.180 58.200 -0.033 0.000 0.925 215 S CB -0.386 62.794 63.200 -0.032 0.000 0.775 215 S HN 0.362 nan 8.310 nan 0.000 0.525 216 L N -0.072 121.175 121.223 0.040 0.000 2.350 216 L HA 0.460 4.800 4.340 -0.000 0.000 0.260 216 L C 0.908 177.869 176.870 0.152 0.000 1.015 216 L CA -0.702 54.186 54.840 0.081 0.000 0.821 216 L CB 1.950 44.065 42.059 0.093 0.000 1.370 216 L HN -0.047 nan 8.230 nan 0.000 0.416 217 S N 0.838 116.610 115.700 0.120 0.000 2.406 217 S HA 0.172 4.642 4.470 -0.000 0.000 0.228 217 S C 0.317 174.978 174.600 0.102 0.000 1.020 217 S CA 0.928 59.205 58.200 0.130 0.000 0.965 217 S CB 0.123 63.352 63.200 0.048 0.000 0.798 217 S HN 0.436 nan 8.310 nan 0.000 0.488 218 I N -0.198 120.406 120.570 0.057 0.000 2.918 218 I HA 0.391 4.561 4.170 -0.000 0.000 0.301 218 I C -2.073 174.052 176.117 0.013 0.000 1.312 218 I CA -0.568 60.700 61.300 -0.055 0.000 1.007 218 I CB 2.397 40.300 38.000 -0.162 0.000 1.281 218 I HN -0.061 nan 8.210 nan 0.000 0.440 219 D N 1.814 122.218 120.400 0.008 0.000 2.692 219 D HA 0.247 4.887 4.640 -0.000 0.000 0.303 219 D C -1.372 174.929 176.300 0.002 0.000 1.278 219 D CA -0.179 53.846 54.000 0.043 0.000 0.852 219 D CB 2.385 43.318 40.800 0.223 0.000 1.375 219 D HN 0.291 nan 8.370 nan 0.000 0.453 220 S N 0.955 116.694 115.700 0.065 0.000 2.429 220 S HA 0.122 4.592 4.470 -0.000 0.000 0.292 220 S C 1.712 176.416 174.600 0.174 0.000 1.183 220 S CA -0.139 58.136 58.200 0.124 0.000 1.088 220 S CB -0.216 63.110 63.200 0.210 0.000 1.018 220 S HN 0.377 nan 8.310 nan 0.000 0.511 221 M N 4.294 123.978 119.600 0.139 0.000 2.159 221 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 221 M C 1.878 178.270 176.300 0.154 0.000 1.063 221 M CA 1.298 56.684 55.300 0.143 0.000 1.110 221 M CB -0.337 32.339 32.600 0.126 0.000 1.374 221 M HN 0.589 nan 8.290 nan 0.000 0.411 222 V N 0.434 120.444 119.914 0.160 0.000 2.427 222 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 222 V C 2.083 178.388 176.094 0.351 0.000 1.051 222 V CA 1.710 64.151 62.300 0.235 0.000 1.048 222 V CB -0.564 31.405 31.823 0.243 0.000 0.666 222 V HN 0.452 nan 8.190 nan 0.000 0.456 223 K N -1.361 119.223 120.400 0.307 0.000 2.243 223 K HA 0.019 4.339 4.320 -0.000 0.000 0.201 223 K C 0.911 177.718 176.600 0.346 0.000 1.051 223 K CA 0.486 56.975 56.287 0.337 0.000 0.970 223 K CB 0.084 32.733 32.500 0.248 0.000 0.755 223 K HN 0.573 nan 8.250 nan 0.000 0.465 224 H N 0.646 119.822 119.070 0.176 0.000 2.689 224 H HA 0.235 4.791 4.556 -0.000 0.000 0.346 224 H C -1.169 174.236 175.328 0.128 0.000 1.037 224 H CA -0.854 55.272 56.048 0.130 0.000 1.234 224 H CB 1.109 30.933 29.762 0.103 0.000 1.572 224 H HN -0.073 nan 8.280 nan 0.000 0.524 225 N N 3.682 122.427 118.700 0.075 0.000 2.455 225 N HA 0.031 4.771 4.740 -0.000 0.000 0.280 225 N C 0.384 175.738 175.510 -0.260 0.000 1.055 225 N CA -0.358 52.668 53.050 -0.041 0.000 0.961 225 N CB 1.354 39.883 38.487 0.070 0.000 1.121 225 N HN 0.699 nan 8.380 nan 0.000 0.476 226 N N 0.851 119.420 118.700 -0.219 0.000 2.251 226 N HA -0.013 4.727 4.740 -0.000 0.000 0.181 226 N C -0.177 175.150 175.510 -0.307 0.000 1.019 226 N CA 0.921 53.770 53.050 -0.335 0.000 0.862 226 N CB 0.298 38.650 38.487 -0.224 0.000 0.992 226 N HN 0.519 nan 8.380 nan 0.000 0.429 227 W N 0.124 121.394 121.300 -0.051 0.000 2.844 227 W HA 0.618 5.278 4.660 -0.000 0.000 0.340 227 W C 0.085 176.572 176.519 -0.054 0.000 1.093 227 W CA -0.834 56.480 57.345 -0.051 0.000 1.212 227 W CB 1.752 31.194 29.460 -0.030 0.000 1.422 227 W HN -0.164 nan 8.180 nan 0.000 0.515 228 G N 2.828 111.771 108.800 0.238 0.000 2.461 228 G HA2 0.683 4.643 3.960 -0.000 0.000 0.323 228 G HA3 0.683 4.643 3.960 -0.000 0.000 0.323 228 G C -1.534 173.488 174.900 0.202 0.000 1.229 228 G CA -0.686 44.511 45.100 0.163 0.000 0.941 228 G HN 0.287 nan 8.290 nan 0.000 0.477 229 I N 1.753 122.481 120.570 0.264 0.000 2.330 229 I HA 0.502 4.672 4.170 -0.000 0.000 0.289 229 I C 0.283 176.667 176.117 0.445 0.000 1.001 229 I CA -1.084 60.383 61.300 0.278 0.000 1.193 229 I CB 1.044 39.172 38.000 0.214 0.000 1.345 229 I HN 0.518 nan 8.210 nan 0.000 0.461 230 A N 8.206 131.267 122.820 0.400 0.000 2.304 230 A HA 0.792 5.112 4.320 -0.000 0.000 0.314 230 A C -0.490 177.368 177.584 0.455 0.000 1.187 230 A CA -0.469 51.876 52.037 0.513 0.000 0.810 230 A CB 0.737 19.985 19.000 0.412 0.000 1.183 230 A HN 0.628 nan 8.150 nan 0.000 0.487 231 I N 3.430 124.299 120.570 0.498 0.000 2.354 231 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 231 I C -1.168 175.138 176.117 0.316 0.000 1.007 231 I CA -0.377 61.138 61.300 0.358 0.000 1.167 231 I CB 1.338 39.569 38.000 0.385 0.000 1.320 231 I HN 0.465 nan 8.210 nan 0.000 0.458 232 L N 8.621 129.930 121.223 0.143 0.000 2.386 232 L HA 0.523 4.863 4.340 -0.000 0.000 0.271 232 L C -2.444 174.429 176.870 0.006 0.000 0.993 232 L CA -1.626 53.222 54.840 0.015 0.000 0.819 232 L CB 1.726 43.714 42.059 -0.118 0.000 1.294 232 L HN 0.303 nan 8.230 nan 0.000 0.414 233 P HA 0.172 nan 4.420 nan 0.000 0.273 233 P C 0.553 177.927 177.300 0.123 0.000 1.319 233 P CA 0.017 63.143 63.100 0.044 0.000 0.885 233 P CB 0.392 32.200 31.700 0.180 0.000 1.015 234 L N 1.819 123.128 121.223 0.144 0.000 2.179 234 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 234 L C 1.173 178.147 176.870 0.174 0.000 1.096 234 L CA 0.886 55.830 54.840 0.173 0.000 0.779 234 L CB -0.223 41.967 42.059 0.219 0.000 0.922 234 L HN 0.286 nan 8.230 nan 0.000 0.443 235 A N -0.101 122.846 122.820 0.212 0.000 2.359 235 A HA 0.667 4.987 4.320 -0.000 0.000 0.303 235 A C -2.574 175.197 177.584 0.311 0.000 1.066 235 A CA -1.412 50.752 52.037 0.212 0.000 0.730 235 A CB 0.873 19.981 19.000 0.181 0.000 1.211 235 A HN -0.196 nan 8.150 nan 0.000 0.439 236 P HA 0.259 nan 4.420 nan 0.000 0.272 236 P C -0.153 177.275 177.300 0.214 0.000 1.223 236 P CA -0.392 62.896 63.100 0.313 0.000 0.784 236 P CB 0.494 32.309 31.700 0.193 0.000 0.923 237 L N 2.943 124.202 121.223 0.060 0.000 2.490 237 L HA 0.217 4.557 4.340 -0.000 0.000 0.274 237 L C 0.023 176.811 176.870 -0.137 0.000 1.201 237 L CA 1.039 55.647 54.840 -0.386 0.000 0.869 237 L CB -0.752 40.712 42.059 -0.992 0.000 1.123 237 L HN 0.348 nan 8.230 nan 0.000 0.484 238 N N 4.032 122.681 118.700 -0.084 0.000 2.371 238 N HA 0.420 5.160 4.740 -0.000 0.000 0.280 238 N C -2.051 173.494 175.510 0.059 0.000 1.084 238 N CA -0.363 52.685 53.050 -0.004 0.000 0.892 238 N CB 1.955 40.449 38.487 0.012 0.000 1.653 238 N HN 0.442 nan 8.380 nan 0.000 0.480 239 F N 2.277 122.121 119.950 -0.178 0.000 2.588 239 F HA 0.610 5.137 4.527 -0.000 0.000 0.318 239 F C 0.710 176.395 175.800 -0.191 0.000 1.155 239 F CA 0.383 58.198 58.000 -0.308 0.000 0.967 239 F CB 0.835 39.470 39.000 -0.607 0.000 1.236 239 F HN 0.779 nan 8.300 nan 0.000 0.455 240 A N 3.527 125.809 122.820 -0.896 0.000 5.138 240 A HA -0.344 3.976 4.320 -0.000 0.000 0.356 240 A C 1.167 178.504 177.584 -0.412 0.000 1.635 240 A CA 2.205 53.790 52.037 -0.753 0.000 0.691 240 A CB -2.008 16.233 19.000 -1.265 0.000 1.508 240 A HN 1.345 nan 8.150 nan 0.000 0.410 241 S N 0.348 115.812 115.700 -0.394 0.000 3.031 241 S HA 0.283 4.753 4.470 -0.000 0.000 0.253 241 S C -0.687 173.809 174.600 -0.172 0.000 0.996 241 S CA -0.034 58.038 58.200 -0.213 0.000 1.098 241 S CB 0.071 63.179 63.200 -0.152 0.000 1.042 241 S HN 0.579 nan 8.310 nan 0.000 0.593 242 E N 1.655 121.729 120.200 -0.211 0.000 2.338 242 E HA 0.178 4.528 4.350 -0.000 0.000 0.272 242 E C 1.084 177.659 176.600 -0.041 0.000 1.029 242 E CA -0.073 56.272 56.400 -0.091 0.000 0.872 242 E CB 1.015 30.711 29.700 -0.007 0.000 1.015 242 E HN 0.345 nan 8.360 nan 0.000 0.417 243 S N 1.069 116.757 115.700 -0.019 0.000 2.436 243 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 243 S C 0.823 175.432 174.600 0.014 0.000 1.014 243 S CA 0.105 58.303 58.200 -0.004 0.000 0.950 243 S CB 0.237 63.435 63.200 -0.003 0.000 0.784 243 S HN 0.205 nan 8.310 nan 0.000 0.504 244 S N 3.232 118.948 115.700 0.027 0.000 2.139 244 S HA 0.438 4.908 4.470 -0.000 0.000 0.183 244 S C -2.703 171.931 174.600 0.056 0.000 1.473 244 S CA -1.097 57.127 58.200 0.040 0.000 1.263 244 S CB 0.709 63.932 63.200 0.039 0.000 1.170 244 S HN 0.421 nan 8.310 nan 0.000 0.430 245 P HA 0.388 nan 4.420 nan 0.000 0.274 245 P C -0.318 177.000 177.300 0.031 0.000 1.237 245 P CA -0.159 62.987 63.100 0.075 0.000 0.793 245 P CB 0.598 32.353 31.700 0.092 0.000 0.977 246 E N 1.952 122.171 120.200 0.032 0.000 2.290 246 E HA 0.452 4.802 4.350 -0.000 0.000 0.274 246 E C -1.393 175.211 176.600 0.006 0.000 0.889 246 E CA -0.656 55.764 56.400 0.032 0.000 0.760 246 E CB 1.572 31.307 29.700 0.059 0.000 1.206 246 E HN 0.492 nan 8.360 nan 0.000 0.419 247 I N 0.269 120.849 120.570 0.017 0.000 2.769 247 I HA 0.661 4.831 4.170 -0.000 0.000 0.298 247 I C -2.713 173.462 176.117 0.097 0.000 1.128 247 I CA -2.794 58.512 61.300 0.010 0.000 1.031 247 I CB 2.457 40.423 38.000 -0.056 0.000 1.235 247 I HN 0.136 nan 8.210 nan 0.000 0.423 248 P HA 0.479 nan 4.420 nan 0.000 0.277 248 P C -0.908 176.389 177.300 -0.004 0.000 1.240 248 P CA -0.188 62.928 63.100 0.025 0.000 0.798 248 P CB 1.193 32.887 31.700 -0.010 0.000 0.979 249 I N 1.012 121.527 120.570 -0.091 0.000 2.418 249 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 249 I C -0.110 175.883 176.117 -0.208 0.000 1.008 249 I CA -0.268 60.917 61.300 -0.191 0.000 1.104 249 I CB 1.961 39.733 38.000 -0.381 0.000 1.264 249 I HN 0.097 nan 8.210 nan 0.000 0.438 250 T N 6.873 121.309 114.554 -0.198 0.000 2.792 250 T HA 0.543 4.893 4.350 -0.000 0.000 0.280 250 T C -0.435 174.106 174.700 -0.265 0.000 0.990 250 T CA -0.476 61.506 62.100 -0.197 0.000 0.960 250 T CB 1.302 70.090 68.868 -0.134 0.000 0.939 250 T HN 0.111 nan 8.240 nan 0.000 0.439 251 L N 3.547 124.574 121.223 -0.326 0.000 2.264 251 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 251 L C 0.539 177.269 176.870 -0.233 0.000 1.044 251 L CA 0.041 54.656 54.840 -0.375 0.000 0.807 251 L CB 1.244 42.922 42.059 -0.635 0.000 1.192 251 L HN 0.640 nan 8.230 nan 0.000 0.425 252 T N 5.046 119.509 114.554 -0.152 0.000 2.786 252 T HA 0.693 5.043 4.350 -0.000 0.000 0.283 252 T C -0.209 174.526 174.700 0.059 0.000 0.992 252 T CA -0.250 61.828 62.100 -0.037 0.000 0.954 252 T CB 0.801 69.629 68.868 -0.066 0.000 0.934 252 T HN 0.239 nan 8.240 nan 0.000 0.440 253 I N 2.282 122.919 120.570 0.112 0.000 2.545 253 I HA 0.682 4.852 4.170 -0.000 0.000 0.292 253 I C -0.157 176.063 176.117 0.171 0.000 1.040 253 I CA -1.245 60.126 61.300 0.118 0.000 1.068 253 I CB 1.910 39.870 38.000 -0.066 0.000 1.251 253 I HN 0.640 nan 8.210 nan 0.000 0.424 254 A N 7.783 130.637 122.820 0.056 0.000 2.287 254 A HA 0.772 5.092 4.320 -0.000 0.000 0.317 254 A C -2.624 174.879 177.584 -0.135 0.000 1.220 254 A CA -1.714 50.187 52.037 -0.226 0.000 0.835 254 A CB 0.474 18.960 19.000 -0.857 0.000 1.180 254 A HN 0.328 nan 8.150 nan 0.000 0.500 255 P HA 0.232 nan 4.420 nan 0.000 0.267 255 P C -0.581 176.553 177.300 -0.276 0.000 1.200 255 P CA 0.542 63.478 63.100 -0.273 0.000 0.772 255 P CB 0.408 31.919 31.700 -0.316 0.000 0.855 256 M N 1.273 120.654 119.600 -0.366 0.000 2.386 256 M HA 0.247 4.727 4.480 -0.000 0.000 0.293 256 M C -0.241 175.839 176.300 -0.366 0.000 1.120 256 M CA -0.562 54.554 55.300 -0.308 0.000 0.909 256 M CB 1.857 34.264 32.600 -0.323 0.000 1.661 256 M HN 0.330 nan 8.290 nan 0.000 0.452 257 C N 1.399 120.469 119.300 -0.383 0.000 4.114 257 C HA -0.144 4.316 4.460 -0.000 0.000 0.300 257 C C 0.870 175.410 174.990 -0.750 0.000 1.423 257 C CA -0.133 58.362 59.018 -0.870 0.000 2.034 257 C CB -3.655 23.487 27.740 -0.998 0.000 1.299 257 C HN 1.009 nan 8.230 nan 0.000 0.727 258 C N 0.748 119.849 119.300 -0.332 0.000 2.435 258 C HA 0.753 5.213 4.460 -0.000 0.000 0.375 258 C C 0.218 175.037 174.990 -0.285 0.000 1.281 258 C CA -0.275 58.552 59.018 -0.319 0.000 1.963 258 C CB 0.412 28.107 27.740 -0.075 0.000 2.490 258 C HN 0.799 nan 8.230 nan 0.000 0.557 259 E N 2.153 122.009 120.200 -0.574 0.000 2.340 259 E HA 0.758 5.108 4.350 -0.000 0.000 0.273 259 E C -1.799 174.285 176.600 -0.859 0.000 0.891 259 E CA -0.648 55.495 56.400 -0.428 0.000 0.757 259 E CB 1.551 31.207 29.700 -0.074 0.000 1.231 259 E HN 0.613 nan 8.360 nan 0.000 0.439 260 F N 0.939 120.739 119.950 -0.249 0.000 2.540 260 F HA 0.484 5.011 4.527 -0.000 0.000 0.317 260 F C -0.277 175.311 175.800 -0.353 0.000 1.104 260 F CA -0.720 57.025 58.000 -0.424 0.000 0.913 260 F CB 2.254 40.722 39.000 -0.887 0.000 1.170 260 F HN 0.451 nan 8.300 nan 0.000 0.450 261 N N -0.362 118.329 118.700 -0.015 0.000 2.312 261 N HA 0.652 5.392 4.740 -0.000 0.000 0.296 261 N C -0.272 175.405 175.510 0.278 0.000 1.193 261 N CA -0.383 52.732 53.050 0.108 0.000 0.773 261 N CB 2.042 40.548 38.487 0.031 0.000 1.435 261 N HN 0.912 nan 8.380 nan 0.000 0.484 262 G N 0.518 109.502 108.800 0.308 0.000 2.401 262 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.283 262 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.283 262 G C -0.677 174.404 174.900 0.303 0.000 1.117 262 G CA -0.448 44.851 45.100 0.331 0.000 1.051 262 G HN 0.449 nan 8.290 nan 0.000 0.510 263 L N 0.302 121.660 121.223 0.226 0.000 2.455 263 L HA 0.769 5.109 4.340 -0.000 0.000 0.272 263 L C 0.777 177.657 176.870 0.017 0.000 1.174 263 L CA 0.452 55.276 54.840 -0.027 0.000 0.869 263 L CB 0.293 42.296 42.059 -0.094 0.000 1.130 263 L HN 0.705 nan 8.230 nan 0.000 0.474 264 R N 2.339 122.850 120.500 0.018 0.000 3.712 264 R HA 0.496 4.836 4.340 -0.000 0.000 0.250 264 R C -0.772 175.592 176.300 0.106 0.000 1.123 264 R CA -0.810 55.319 56.100 0.050 0.000 0.904 264 R CB -0.078 30.245 30.300 0.038 0.000 1.585 264 R HN 0.599 nan 8.270 nan 0.000 0.418 265 N N 1.157 119.893 118.700 0.061 0.000 2.424 265 N HA 0.101 4.841 4.740 -0.000 0.000 0.257 265 N C -0.282 175.151 175.510 -0.128 0.000 1.250 265 N CA -0.452 52.622 53.050 0.040 0.000 0.946 265 N CB 0.936 39.420 38.487 -0.004 0.000 1.175 265 N HN 0.497 nan 8.380 nan 0.000 0.477 266 I N 0.338 120.656 120.570 -0.421 0.000 2.556 266 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 266 I C 0.010 175.942 176.117 -0.308 0.000 1.114 266 I CA -0.062 60.827 61.300 -0.684 0.000 1.418 266 I CB 0.433 37.776 38.000 -1.096 0.000 1.394 266 I HN 0.461 nan 8.210 nan 0.000 0.552 267 T N 8.684 123.130 114.554 -0.181 0.000 2.853 267 T HA 0.223 4.573 4.350 -0.000 0.000 0.298 267 T C 0.018 174.580 174.700 -0.231 0.000 0.978 267 T CA 0.096 62.145 62.100 -0.087 0.000 1.152 267 T CB -0.083 68.862 68.868 0.129 0.000 0.914 267 T HN 0.348 nan 8.240 nan 0.000 0.539 268 L N 6.900 128.005 121.223 -0.196 0.000 2.356 268 L HA 0.346 4.686 4.340 -0.000 0.000 0.264 268 L C -1.802 174.968 176.870 -0.168 0.000 1.029 268 L CA -1.834 52.867 54.840 -0.232 0.000 0.897 268 L CB 0.604 42.559 42.059 -0.174 0.000 1.256 268 L HN 0.450 nan 8.230 nan 0.000 0.444 269 P HA 0.183 nan 4.420 nan 0.000 0.277 269 P C -0.586 176.686 177.300 -0.046 0.000 1.240 269 P CA -0.701 62.355 63.100 -0.073 0.000 0.798 269 P CB 0.839 32.575 31.700 0.060 0.000 0.979 270 R N 2.373 122.849 120.500 -0.039 0.000 2.325 270 R HA 0.197 4.537 4.340 -0.000 0.000 0.323 270 R C 0.263 176.618 176.300 0.091 0.000 1.177 270 R CA -0.097 56.003 56.100 -0.000 0.000 1.018 270 R CB -0.634 29.651 30.300 -0.025 0.000 1.070 270 R HN 0.511 nan 8.270 nan 0.000 0.495 271 L N 2.485 123.761 121.223 0.089 0.000 2.554 271 L HA 0.133 4.473 4.340 -0.000 0.000 0.225 271 L C 0.372 177.287 176.870 0.074 0.000 1.104 271 L CA 0.283 55.199 54.840 0.126 0.000 0.866 271 L CB 0.260 42.383 42.059 0.108 0.000 1.047 271 L HN 0.590 nan 8.230 nan 0.000 0.468 272 Q N 0.000 119.826 119.800 0.044 0.000 2.315 272 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 272 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 272 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 272 Q HN 0.000 nan 8.270 nan 0.000 0.481