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 3bxc_1_H DATA FIRST_RESID 5 DATA SEQUENCE ITENMHMKLY MEGTVNNHHF KCTSEGEGKP YEGTQTMRIK VVEGGPLPFA DATA SEQUENCE FDILATSFXX XSKTFINHTQ GIPDFFKQSF PEGFTWERVT TYEDGGVLTA DATA SEQUENCE TQDTSLQDGC LIYNVKIRGV NFPSNGPVMQ KKTLGWEAST EMLYPADGGL DATA SEQUENCE EGRSDMALKL VGGGHLICNL KTTYRSKKPA KNLKMPGVYY VDRRLERIKE DATA SEQUENCE ADKETYVEQH EVAVARYCDL P 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.189 176.117 0.119 0.000 1.063 5 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 5 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 6 T N 0.413 115.021 114.554 0.089 0.000 2.938 6 T HA 0.496 4.845 4.350 -0.002 0.000 0.285 6 T C 0.923 175.720 174.700 0.162 0.000 1.028 6 T CA -0.402 61.759 62.100 0.101 0.000 1.005 6 T CB 2.597 71.490 68.868 0.043 0.000 1.157 6 T HN 0.515 nan 8.240 nan 0.000 0.550 7 E N 0.789 121.041 120.200 0.086 0.000 2.160 7 E HA -0.101 4.248 4.350 -0.002 0.000 0.195 7 E C 0.059 176.730 176.600 0.118 0.000 0.991 7 E CA 1.270 57.733 56.400 0.105 0.000 0.810 7 E CB -0.013 29.703 29.700 0.028 0.000 0.742 7 E HN 0.597 nan 8.360 nan 0.000 0.466 8 N N 0.414 119.161 118.700 0.078 0.000 2.399 8 N HA 0.243 4.982 4.740 -0.002 0.000 0.284 8 N C -0.877 174.650 175.510 0.029 0.000 1.025 8 N CA -0.295 52.787 53.050 0.053 0.000 0.885 8 N CB 1.559 40.060 38.487 0.024 0.000 1.339 8 N HN 0.045 nan 8.380 nan 0.000 0.487 9 M N 1.253 120.877 119.600 0.040 0.000 2.591 9 M HA 0.422 4.901 4.480 -0.002 0.000 0.306 9 M C -0.482 175.796 176.300 -0.038 0.000 1.190 9 M CA -0.628 54.701 55.300 0.049 0.000 0.889 9 M CB 2.623 35.261 32.600 0.063 0.000 1.728 9 M HN 0.355 nan 8.290 nan 0.000 0.458 10 H N 1.890 121.027 119.070 0.110 0.000 2.615 10 H HA 0.805 5.360 4.556 -0.002 0.000 0.346 10 H C -0.712 174.633 175.328 0.028 0.000 1.200 10 H CA -0.524 55.562 56.048 0.063 0.000 1.264 10 H CB 2.297 32.071 29.762 0.020 0.000 1.699 10 H HN 0.629 nan 8.280 nan 0.000 0.567 11 M N 0.143 119.801 119.600 0.098 0.000 2.414 11 M HA 0.499 4.978 4.480 -0.002 0.000 0.287 11 M C -1.996 174.248 176.300 -0.093 0.000 1.181 11 M CA -0.922 54.319 55.300 -0.099 0.000 0.933 11 M CB 2.971 35.447 32.600 -0.206 0.000 1.732 11 M HN 0.276 nan 8.290 nan 0.000 0.486 12 K N 2.406 122.712 120.400 -0.156 0.000 2.324 12 K HA 0.835 5.154 4.320 -0.002 0.000 0.253 12 K C -1.609 174.953 176.600 -0.064 0.000 0.932 12 K CA -0.706 55.531 56.287 -0.084 0.000 0.799 12 K CB 3.421 35.884 32.500 -0.062 0.000 1.154 12 K HN 0.763 nan 8.250 nan 0.000 0.425 13 L N 1.775 123.024 121.223 0.043 0.000 2.323 13 L HA 0.596 4.935 4.340 -0.002 0.000 0.265 13 L C -1.774 175.196 176.870 0.166 0.000 1.012 13 L CA -0.796 54.169 54.840 0.208 0.000 0.820 13 L CB 1.472 43.772 42.059 0.401 0.000 1.334 13 L HN 0.618 nan 8.230 nan 0.000 0.427 14 Y N 4.160 124.556 120.300 0.160 0.000 2.317 14 Y HA 0.458 5.007 4.550 -0.002 0.000 0.329 14 Y C -0.818 175.115 175.900 0.054 0.000 1.101 14 Y CA -0.675 57.485 58.100 0.101 0.000 1.228 14 Y CB 1.658 40.155 38.460 0.062 0.000 1.123 14 Y HN 0.539 nan 8.280 nan 0.000 0.457 15 M N 4.310 124.094 119.600 0.306 0.000 2.528 15 M HA 0.583 5.062 4.480 -0.002 0.000 0.321 15 M C -1.409 174.911 176.300 0.034 0.000 1.153 15 M CA -0.323 55.045 55.300 0.114 0.000 0.951 15 M CB 2.229 34.874 32.600 0.075 0.000 1.705 15 M HN 0.738 nan 8.290 nan 0.000 0.451 16 E N 2.962 123.067 120.200 -0.158 0.000 2.372 16 E HA 0.730 5.079 4.350 -0.002 0.000 0.279 16 E C -1.531 174.722 176.600 -0.578 0.000 0.946 16 E CA -0.594 55.579 56.400 -0.378 0.000 0.769 16 E CB 2.424 32.003 29.700 -0.202 0.000 1.230 16 E HN 0.941 nan 8.360 nan 0.000 0.442 17 G N 0.901 109.088 108.800 -1.022 0.000 2.335 17 G HA2 0.377 4.336 3.960 -0.002 0.000 0.291 17 G HA3 0.377 4.336 3.960 -0.002 0.000 0.291 17 G C -1.397 173.106 174.900 -0.661 0.000 1.261 17 G CA -0.339 44.337 45.100 -0.707 0.000 0.871 17 G HN 0.421 nan 8.290 nan 0.000 0.491 18 T N 0.018 114.477 114.554 -0.158 0.000 2.928 18 T HA 0.563 4.911 4.350 -0.002 0.000 0.296 18 T C -1.087 173.729 174.700 0.194 0.000 1.000 18 T CA -0.238 61.925 62.100 0.104 0.000 0.989 18 T CB 1.700 70.624 68.868 0.093 0.000 1.005 18 T HN 0.695 nan 8.240 nan 0.000 0.442 19 V N 5.023 125.102 119.914 0.275 0.000 2.350 19 V HA 0.383 4.502 4.120 -0.002 0.000 0.285 19 V C -0.007 176.152 176.094 0.108 0.000 1.014 19 V CA -0.922 61.379 62.300 0.002 0.000 0.831 19 V CB 0.974 32.399 31.823 -0.663 0.000 1.000 19 V HN 1.014 nan 8.190 nan 0.000 0.433 20 N N 4.661 123.438 118.700 0.127 0.000 2.727 20 N HA -0.195 4.544 4.740 -0.002 0.000 0.251 20 N C 0.611 176.230 175.510 0.182 0.000 1.040 20 N CA 0.949 54.093 53.050 0.158 0.000 0.712 20 N CB -1.144 37.433 38.487 0.150 0.000 0.912 20 N HN 0.819 nan 8.380 nan 0.000 0.545 21 N N -1.004 117.796 118.700 0.166 0.000 2.741 21 N HA -0.273 4.466 4.740 -0.002 0.000 0.250 21 N C -1.124 174.502 175.510 0.193 0.000 1.115 21 N CA 1.022 54.163 53.050 0.150 0.000 0.724 21 N CB -0.926 37.625 38.487 0.107 0.000 1.090 21 N HN 0.652 nan 8.380 nan 0.000 0.558 22 H N 0.786 119.982 119.070 0.209 0.000 2.718 22 H HA 0.134 4.689 4.556 -0.002 0.000 0.295 22 H C -0.314 175.243 175.328 0.382 0.000 1.051 22 H CA -0.261 55.952 56.048 0.275 0.000 1.260 22 H CB 0.370 30.309 29.762 0.296 0.000 1.403 22 H HN 0.208 nan 8.280 nan 0.000 0.488 23 H N 6.107 125.301 119.070 0.206 0.000 2.732 23 H HA 0.156 4.710 4.556 -0.002 0.000 0.351 23 H C -0.798 174.765 175.328 0.392 0.000 1.090 23 H CA 0.308 56.476 56.048 0.200 0.000 1.431 23 H CB 0.401 30.188 29.762 0.042 0.000 1.447 23 H HN 0.547 nan 8.280 nan 0.000 0.582 24 F N 1.130 120.936 119.950 -0.240 0.000 2.741 24 F HA 0.629 5.155 4.527 -0.002 0.000 0.313 24 F C -1.893 173.851 175.800 -0.093 0.000 1.153 24 F CA -1.134 56.876 58.000 0.017 0.000 0.931 24 F CB 1.402 40.499 39.000 0.160 0.000 1.335 24 F HN 0.317 nan 8.300 nan 0.000 0.460 25 K N 1.047 121.594 120.400 0.245 0.000 2.532 25 K HA 0.757 5.076 4.320 -0.002 0.000 0.265 25 K C -1.972 174.838 176.600 0.350 0.000 0.948 25 K CA -0.672 55.721 56.287 0.176 0.000 0.842 25 K CB 2.462 35.065 32.500 0.172 0.000 1.392 25 K HN 0.883 nan 8.250 nan 0.000 0.436 26 C N 0.440 119.942 119.300 0.336 0.000 3.171 26 C HA 0.735 5.194 4.460 -0.002 0.000 0.308 26 C C -0.292 174.867 174.990 0.281 0.000 1.334 26 C CA -0.601 58.637 59.018 0.367 0.000 1.473 26 C CB 1.984 30.061 27.740 0.562 0.000 1.866 26 C HN 0.976 nan 8.230 nan 0.000 0.465 27 T N -0.805 113.877 114.554 0.213 0.000 2.865 27 T HA 0.942 5.291 4.350 -0.002 0.000 0.294 27 T C -0.731 174.052 174.700 0.138 0.000 1.119 27 T CA -0.249 61.906 62.100 0.092 0.000 1.007 27 T CB 1.746 70.569 68.868 -0.075 0.000 1.225 27 T HN 1.602 nan 8.240 nan 0.000 0.515 28 S N -0.277 115.481 115.700 0.097 0.000 2.611 28 S HA 0.699 5.168 4.470 -0.002 0.000 0.268 28 S C -1.966 172.661 174.600 0.045 0.000 1.156 28 S CA -1.032 57.213 58.200 0.075 0.000 0.817 28 S CB 1.821 65.085 63.200 0.107 0.000 1.122 28 S HN 0.970 nan 8.310 nan 0.000 0.466 29 E N -0.403 119.814 120.200 0.028 0.000 2.383 29 E HA 0.727 5.076 4.350 -0.002 0.000 0.275 29 E C -0.401 176.215 176.600 0.028 0.000 0.918 29 E CA -1.338 55.078 56.400 0.027 0.000 0.764 29 E CB 2.274 31.991 29.700 0.028 0.000 1.252 29 E HN 1.079 nan 8.360 nan 0.000 0.449 30 G N 0.934 109.756 108.800 0.037 0.000 2.495 30 G HA2 0.469 4.428 3.960 -0.002 0.000 0.294 30 G HA3 0.469 4.428 3.960 -0.002 0.000 0.294 30 G C -1.686 173.214 174.900 -0.000 0.000 1.397 30 G CA -0.664 44.440 45.100 0.006 0.000 0.790 30 G HN 0.463 nan 8.290 nan 0.000 0.486 31 E N -0.737 119.408 120.200 -0.090 0.000 2.408 31 E HA 0.791 5.140 4.350 -0.002 0.000 0.275 31 E C -0.339 176.158 176.600 -0.171 0.000 0.935 31 E CA -0.551 55.733 56.400 -0.193 0.000 0.775 31 E CB 1.740 31.233 29.700 -0.345 0.000 1.277 31 E HN 1.677 nan 8.360 nan 0.000 0.455 32 G N 0.467 109.253 108.800 -0.023 0.000 2.548 32 G HA2 0.488 4.446 3.960 -0.002 0.000 0.301 32 G HA3 0.488 4.446 3.960 -0.002 0.000 0.301 32 G C -1.558 173.552 174.900 0.350 0.000 1.349 32 G CA -0.955 44.202 45.100 0.096 0.000 0.792 32 G HN 0.278 nan 8.290 nan 0.000 0.481 33 K N 1.408 122.005 120.400 0.329 0.000 2.419 33 K HA 0.363 4.681 4.320 -0.002 0.000 0.244 33 K C -1.868 174.890 176.600 0.263 0.000 1.045 33 K CA -1.765 54.681 56.287 0.264 0.000 1.004 33 K CB 2.523 35.133 32.500 0.183 0.000 1.376 33 K HN 0.050 nan 8.250 nan 0.000 0.460 34 P HA -0.189 nan 4.420 nan 0.000 0.218 34 P C 0.206 177.347 177.300 -0.265 0.000 1.146 34 P CA 1.354 64.237 63.100 -0.362 0.000 0.813 34 P CB 0.122 31.424 31.700 -0.664 0.000 0.778 35 Y N -1.129 119.181 120.300 0.017 0.000 2.510 35 Y HA 0.100 4.649 4.550 -0.002 0.000 0.273 35 Y C 1.843 177.781 175.900 0.064 0.000 1.119 35 Y CA 0.548 58.672 58.100 0.041 0.000 1.286 35 Y CB -0.274 38.200 38.460 0.023 0.000 1.061 35 Y HN 0.034 nan 8.280 nan 0.000 0.542 36 E N -0.835 119.483 120.200 0.197 0.000 2.481 36 E HA 0.193 4.541 4.350 -0.002 0.000 0.198 36 E C 1.450 178.124 176.600 0.124 0.000 1.027 36 E CA 0.405 56.893 56.400 0.147 0.000 0.900 36 E CB 0.438 30.220 29.700 0.137 0.000 0.993 36 E HN 0.420 nan 8.360 nan 0.000 0.482 37 G N 2.614 111.494 108.800 0.133 0.000 2.166 37 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.260 37 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.260 37 G C 0.513 175.476 174.900 0.106 0.000 0.986 37 G CA 0.938 46.113 45.100 0.125 0.000 0.683 37 G HN 0.385 nan 8.290 nan 0.000 0.527 38 T N -2.153 112.474 114.554 0.121 0.000 2.928 38 T HA 0.719 5.068 4.350 -0.002 0.000 0.284 38 T C -0.359 174.308 174.700 -0.054 0.000 1.008 38 T CA 0.349 62.456 62.100 0.012 0.000 1.057 38 T CB 2.067 71.004 68.868 0.115 0.000 1.018 38 T HN 1.414 nan 8.240 nan 0.000 0.493 39 Q N 0.094 119.703 119.800 -0.318 0.000 2.594 39 Q HA 0.568 4.906 4.340 -0.002 0.000 0.278 39 Q C -1.808 174.000 176.000 -0.320 0.000 0.961 39 Q CA -1.072 54.502 55.803 -0.381 0.000 0.844 39 Q CB 1.386 29.726 28.738 -0.662 0.000 1.475 39 Q HN 0.612 nan 8.270 nan 0.000 0.389 40 T N 1.858 116.301 114.554 -0.185 0.000 2.893 40 T HA 0.721 5.070 4.350 -0.002 0.000 0.293 40 T C -1.209 173.443 174.700 -0.081 0.000 1.027 40 T CA -0.597 61.472 62.100 -0.052 0.000 0.988 40 T CB 1.432 70.332 68.868 0.053 0.000 1.043 40 T HN 0.649 nan 8.240 nan 0.000 0.461 41 M N 2.539 122.100 119.600 -0.064 0.000 2.267 41 M HA 0.495 4.974 4.480 -0.002 0.000 0.289 41 M C -1.470 174.755 176.300 -0.125 0.000 1.043 41 M CA -0.406 54.850 55.300 -0.073 0.000 0.928 41 M CB 1.716 34.279 32.600 -0.061 0.000 1.613 41 M HN 0.417 nan 8.290 nan 0.000 0.450 42 R N 5.109 125.545 120.500 -0.107 0.000 2.265 42 R HA 0.731 5.070 4.340 -0.002 0.000 0.328 42 R C -1.211 174.963 176.300 -0.210 0.000 0.969 42 R CA -0.327 55.665 56.100 -0.181 0.000 0.832 42 R CB 0.959 31.255 30.300 -0.007 0.000 1.139 42 R HN 0.672 nan 8.270 nan 0.000 0.457 43 I N 2.396 122.713 120.570 -0.422 0.000 2.562 43 I HA 0.412 4.581 4.170 -0.002 0.000 0.301 43 I C -0.243 175.742 176.117 -0.219 0.000 1.003 43 I CA -0.897 60.235 61.300 -0.280 0.000 1.127 43 I CB 1.959 39.707 38.000 -0.420 0.000 1.304 43 I HN 0.320 nan 8.210 nan 0.000 0.446 44 K N 4.098 124.509 120.400 0.018 0.000 2.371 44 K HA 0.561 4.880 4.320 -0.002 0.000 0.251 44 K C -1.310 175.388 176.600 0.163 0.000 0.934 44 K CA -0.858 55.490 56.287 0.103 0.000 0.798 44 K CB 2.843 35.433 32.500 0.150 0.000 1.204 44 K HN 0.217 nan 8.250 nan 0.000 0.427 45 V N 3.550 123.560 119.914 0.159 0.000 2.338 45 V HA -0.004 4.115 4.120 -0.002 0.000 0.255 45 V C 1.008 177.206 176.094 0.174 0.000 1.082 45 V CA -0.222 62.203 62.300 0.207 0.000 0.951 45 V CB 0.598 32.521 31.823 0.167 0.000 1.102 45 V HN 0.730 nan 8.190 nan 0.000 0.489 46 V N 1.198 121.224 119.914 0.187 0.000 3.623 46 V HA 0.421 4.540 4.120 -0.002 0.000 0.271 46 V C 0.507 176.699 176.094 0.163 0.000 1.248 46 V CA 0.605 62.995 62.300 0.151 0.000 1.156 46 V CB -0.548 31.357 31.823 0.135 0.000 0.870 46 V HN 0.835 nan 8.190 nan 0.000 0.453 47 E N -0.780 119.543 120.200 0.205 0.000 2.422 47 E HA 0.490 4.838 4.350 -0.002 0.000 0.289 47 E C 0.373 177.144 176.600 0.284 0.000 0.985 47 E CA -0.086 56.447 56.400 0.222 0.000 0.812 47 E CB 1.676 31.523 29.700 0.245 0.000 1.226 47 E HN 0.339 nan 8.360 nan 0.000 0.419 48 G N 1.798 110.757 108.800 0.265 0.000 2.176 48 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.253 48 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.253 48 G C 0.450 175.491 174.900 0.235 0.000 0.979 48 G CA -0.097 45.204 45.100 0.335 0.000 0.641 48 G HN 0.706 nan 8.290 nan 0.000 0.530 49 G N 0.613 109.504 108.800 0.152 0.000 2.432 49 G HA2 0.606 4.565 3.960 -0.002 0.000 0.257 49 G HA3 0.606 4.565 3.960 -0.002 0.000 0.257 49 G C -1.553 173.375 174.900 0.047 0.000 1.238 49 G CA -0.357 44.783 45.100 0.066 0.000 0.838 49 G HN 0.301 nan 8.290 nan 0.000 0.547 50 P HA 0.331 nan 4.420 nan 0.000 0.282 50 P C -0.118 177.077 177.300 -0.175 0.000 1.249 50 P CA -0.654 62.402 63.100 -0.073 0.000 0.806 50 P CB 1.087 32.742 31.700 -0.074 0.000 0.984 51 L N 4.143 125.175 121.223 -0.318 0.000 2.416 51 L HA 0.170 4.508 4.340 -0.002 0.000 0.272 51 L C -1.313 175.173 176.870 -0.641 0.000 1.161 51 L CA -1.421 53.013 54.840 -0.677 0.000 0.845 51 L CB 0.338 41.734 42.059 -1.106 0.000 1.119 51 L HN 0.311 nan 8.230 nan 0.000 0.464 52 P HA -0.017 nan 4.420 nan 0.000 0.245 52 P C -0.599 176.552 177.300 -0.247 0.000 1.212 52 P CA 0.634 63.507 63.100 -0.378 0.000 0.774 52 P CB -0.025 31.477 31.700 -0.330 0.000 0.999 53 F N -2.246 117.552 119.950 -0.254 0.000 2.577 53 F HA 0.822 5.348 4.527 -0.001 0.000 0.318 53 F C -0.144 175.538 175.800 -0.197 0.000 1.065 53 F CA -2.945 54.907 58.000 -0.248 0.000 0.929 53 F CB 0.317 39.105 39.000 -0.352 0.000 1.237 53 F HN -0.253 nan 8.300 nan 0.000 0.468 54 A N 2.041 124.931 122.820 0.117 0.000 2.565 54 A HA 0.083 4.402 4.320 -0.002 0.000 0.237 54 A C 0.445 178.158 177.584 0.216 0.000 1.053 54 A CA -0.005 52.082 52.037 0.082 0.000 0.755 54 A CB -0.538 18.470 19.000 0.014 0.000 0.980 54 A HN 1.010 nan 8.150 nan 0.000 0.506 55 F N 1.001 120.962 119.950 0.018 0.000 2.558 55 F HA -0.057 4.469 4.527 -0.002 0.000 0.298 55 F C 1.472 177.380 175.800 0.181 0.000 1.119 55 F CA 1.498 59.544 58.000 0.075 0.000 1.451 55 F CB 0.190 39.181 39.000 -0.015 0.000 1.091 55 F HN 0.703 nan 8.300 nan 0.000 0.563 56 D N 1.143 121.707 120.400 0.274 0.000 2.218 56 D HA -0.188 4.451 4.640 -0.002 0.000 0.204 56 D C 2.334 178.932 176.300 0.496 0.000 0.976 56 D CA 1.727 55.930 54.000 0.338 0.000 0.853 56 D CB -0.326 40.500 40.800 0.043 0.000 0.939 56 D HN 0.577 nan 8.370 nan 0.000 0.481 57 I N -1.945 118.793 120.570 0.280 0.000 2.756 57 I HA -0.128 4.041 4.170 -0.002 0.000 0.262 57 I C 1.763 177.974 176.117 0.157 0.000 1.225 57 I CA 0.903 62.390 61.300 0.312 0.000 1.472 57 I CB -0.295 37.713 38.000 0.013 0.000 1.094 57 I HN -0.113 nan 8.210 nan 0.000 0.454 58 L N 0.933 122.147 121.223 -0.014 0.000 2.529 58 L HA 0.287 4.626 4.340 -0.002 0.000 0.223 58 L C 2.914 179.851 176.870 0.111 0.000 1.113 58 L CA 0.455 55.251 54.840 -0.073 0.000 0.861 58 L CB -0.560 41.334 42.059 -0.275 0.000 1.012 58 L HN 0.251 nan 8.230 nan 0.000 0.461 59 A N 1.383 124.334 122.820 0.217 0.000 1.881 59 A HA -0.326 3.993 4.320 -0.002 0.000 0.219 59 A C 2.440 180.162 177.584 0.229 0.000 1.215 59 A CA 2.929 55.172 52.037 0.343 0.000 0.648 59 A CB -1.271 17.963 19.000 0.391 0.000 0.832 59 A HN 0.502 nan 8.150 nan 0.000 0.455 60 T N -3.164 111.389 114.554 -0.002 0.000 3.025 60 T HA -0.020 4.329 4.350 -0.002 0.000 0.270 60 T C 1.497 176.159 174.700 -0.063 0.000 1.126 60 T CA 1.632 63.657 62.100 -0.124 0.000 1.105 60 T CB -0.381 68.305 68.868 -0.304 0.000 0.884 60 T HN 0.256 nan 8.240 nan 0.000 0.522 61 S N 0.226 115.944 115.700 0.030 0.000 2.593 61 S HA 0.373 4.842 4.470 -0.002 0.000 0.217 61 S C 0.035 174.630 174.600 -0.008 0.000 0.966 61 S CA -0.421 57.836 58.200 0.095 0.000 0.914 61 S CB -0.261 62.935 63.200 -0.005 0.000 0.776 61 S HN 0.515 nan 8.310 nan 0.000 0.523 67 K N 0.792 121.236 120.400 0.074 0.000 2.439 67 K HA 0.045 4.364 4.320 -0.002 0.000 0.197 67 K C 1.644 178.083 176.600 -0.269 0.000 1.041 67 K CA 1.230 57.278 56.287 -0.398 0.000 0.970 67 K CB -0.646 31.175 32.500 -1.132 0.000 0.773 67 K HN 0.638 nan 8.250 nan 0.000 0.479 68 T N 0.300 114.974 114.554 0.201 0.000 2.995 68 T HA -0.013 4.336 4.350 -0.002 0.000 0.269 68 T C 0.663 175.276 174.700 -0.146 0.000 1.091 68 T CA 0.558 62.745 62.100 0.144 0.000 1.128 68 T CB -0.188 68.831 68.868 0.252 0.000 0.891 68 T HN 0.033 nan 8.240 nan 0.000 0.492 69 F N 1.992 121.968 119.950 0.042 0.000 2.660 69 F HA 0.466 4.992 4.527 -0.002 0.000 0.342 69 F C 0.068 175.859 175.800 -0.015 0.000 1.195 69 F CA -0.912 57.090 58.000 0.003 0.000 1.300 69 F CB -0.523 38.487 39.000 0.015 0.000 1.616 69 F HN 0.029 nan 8.300 nan 0.000 0.592 70 I N 0.978 121.608 120.570 0.099 0.000 2.447 70 I HA 0.177 4.346 4.170 -0.002 0.000 0.287 70 I C -0.208 176.003 176.117 0.156 0.000 1.023 70 I CA -1.048 60.319 61.300 0.111 0.000 1.083 70 I CB 1.526 39.613 38.000 0.146 0.000 1.245 70 I HN 0.045 nan 8.210 nan 0.000 0.434 71 N N 5.292 124.040 118.700 0.080 0.000 2.416 71 N HA -0.008 4.731 4.740 -0.002 0.000 0.271 71 N C -0.523 175.007 175.510 0.033 0.000 1.245 71 N CA 0.293 53.395 53.050 0.087 0.000 0.940 71 N CB 0.100 38.629 38.487 0.070 0.000 1.175 71 N HN 0.395 nan 8.380 nan 0.000 0.483 72 H N 1.585 120.657 119.070 0.003 0.000 2.788 72 H HA 0.177 4.732 4.556 -0.002 0.000 0.254 72 H C 0.607 175.928 175.328 -0.012 0.000 1.541 72 H CA -0.348 55.678 56.048 -0.037 0.000 1.295 72 H CB -0.031 29.686 29.762 -0.075 0.000 1.592 72 H HN 0.493 nan 8.280 nan 0.000 0.545 73 T N -1.086 113.492 114.554 0.040 0.000 2.885 73 T HA -0.019 4.330 4.350 -0.002 0.000 0.356 73 T C 0.840 175.556 174.700 0.027 0.000 1.137 73 T CA -0.860 61.267 62.100 0.045 0.000 1.014 73 T CB 0.383 69.271 68.868 0.033 0.000 1.410 73 T HN 0.658 nan 8.240 nan 0.000 0.532 74 Q N -0.082 119.745 119.800 0.046 0.000 2.407 74 Q HA -0.204 4.135 4.340 -0.002 0.000 0.277 74 Q C 0.949 177.001 176.000 0.087 0.000 1.161 74 Q CA 0.449 56.297 55.803 0.074 0.000 0.924 74 Q CB -2.139 26.659 28.738 0.100 0.000 1.318 74 Q HN 1.341 nan 8.270 nan 0.000 0.513 75 G N 0.711 109.551 108.800 0.066 0.000 2.441 75 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.298 75 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.298 75 G C 0.227 175.165 174.900 0.063 0.000 0.949 75 G CA 0.734 45.872 45.100 0.063 0.000 1.072 75 G HN 0.569 nan 8.290 nan 0.000 0.512 76 I N 0.678 121.248 120.570 -0.001 0.000 2.471 76 I HA 0.152 4.320 4.170 -0.002 0.000 0.286 76 I C -1.646 174.419 176.117 -0.088 0.000 1.079 76 I CA -2.038 59.183 61.300 -0.131 0.000 1.398 76 I CB 0.842 38.550 38.000 -0.488 0.000 1.403 76 I HN -0.060 nan 8.210 nan 0.000 0.530 77 P HA -0.046 nan 4.420 nan 0.000 0.262 77 P C -0.621 176.556 177.300 -0.206 0.000 1.199 77 P CA 0.036 63.076 63.100 -0.101 0.000 0.763 77 P CB 0.297 31.963 31.700 -0.056 0.000 0.790 78 D N 3.215 123.447 120.400 -0.280 0.000 2.422 78 D HA 0.024 4.663 4.640 -0.002 0.000 0.227 78 D C 0.667 176.743 176.300 -0.373 0.000 1.190 78 D CA -0.365 53.299 54.000 -0.560 0.000 0.905 78 D CB -0.065 40.409 40.800 -0.544 0.000 1.034 78 D HN 0.266 nan 8.370 nan 0.000 0.507 79 F N 3.437 123.022 119.950 -0.608 0.000 2.333 79 F HA -0.134 4.392 4.527 -0.002 0.000 0.300 79 F C 0.823 176.145 175.800 -0.797 0.000 1.083 79 F CA 1.295 58.871 58.000 -0.706 0.000 1.395 79 F CB 0.048 38.526 39.000 -0.869 0.000 1.056 79 F HN 0.275 nan 8.300 nan 0.000 0.529 80 F N 0.292 120.079 119.950 -0.272 0.000 2.317 80 F HA 0.092 4.618 4.527 -0.002 0.000 0.290 80 F C 2.191 177.947 175.800 -0.075 0.000 1.075 80 F CA 0.587 58.357 58.000 -0.384 0.000 1.380 80 F CB -0.579 38.204 39.000 -0.362 0.000 1.093 80 F HN -0.320 nan 8.300 nan 0.000 0.524 81 K N 0.320 120.791 120.400 0.118 0.000 2.148 81 K HA -0.152 4.167 4.320 -0.002 0.000 0.204 81 K C 1.900 178.593 176.600 0.154 0.000 1.050 81 K CA 1.092 57.498 56.287 0.197 0.000 0.942 81 K CB -0.281 32.213 32.500 -0.010 0.000 0.724 81 K HN 0.378 nan 8.250 nan 0.000 0.446 82 Q N 0.229 119.991 119.800 -0.064 0.000 2.230 82 Q HA -0.032 4.307 4.340 -0.002 0.000 0.202 82 Q C 1.805 177.709 176.000 -0.159 0.000 0.963 82 Q CA 0.931 56.669 55.803 -0.108 0.000 0.866 82 Q CB 0.165 28.784 28.738 -0.199 0.000 0.931 82 Q HN 0.177 nan 8.270 nan 0.000 0.452 83 S N 0.204 115.717 115.700 -0.312 0.000 2.507 83 S HA -0.030 4.439 4.470 -0.002 0.000 0.235 83 S C 0.204 174.599 174.600 -0.343 0.000 0.988 83 S CA 0.497 58.454 58.200 -0.405 0.000 0.944 83 S CB -0.088 62.830 63.200 -0.469 0.000 0.762 83 S HN 0.168 nan 8.310 nan 0.000 0.526 84 F N 1.384 121.345 119.950 0.019 0.000 2.371 84 F HA 0.306 4.832 4.527 -0.002 0.000 0.329 84 F C -1.477 174.326 175.800 0.005 0.000 1.107 84 F CA -2.280 55.737 58.000 0.028 0.000 1.137 84 F CB 0.412 39.439 39.000 0.045 0.000 1.214 84 F HN -0.099 nan 8.300 nan 0.000 0.536 85 P HA 0.034 nan 4.420 nan 0.000 0.245 85 P C 0.570 178.009 177.300 0.232 0.000 1.206 85 P CA 0.585 63.869 63.100 0.307 0.000 0.781 85 P CB 0.192 31.986 31.700 0.156 0.000 0.994 86 E N 0.224 120.468 120.200 0.073 0.000 2.153 86 E HA 0.127 4.476 4.350 -0.002 0.000 0.194 86 E C 1.363 177.931 176.600 -0.055 0.000 0.988 86 E CA 1.212 57.613 56.400 0.003 0.000 0.811 86 E CB -0.711 28.968 29.700 -0.035 0.000 0.746 86 E HN 0.255 nan 8.360 nan 0.000 0.466 87 G N -0.330 108.323 108.800 -0.244 0.000 2.660 87 G HA2 -0.091 3.867 3.960 -0.002 0.000 0.215 87 G HA3 -0.091 3.867 3.960 -0.002 0.000 0.215 87 G C -0.444 174.299 174.900 -0.261 0.000 1.345 87 G CA -0.407 44.402 45.100 -0.484 0.000 0.877 87 G HN 0.369 nan 8.290 nan 0.000 0.549 88 F N -2.418 117.433 119.950 -0.166 0.000 2.711 88 F HA 0.883 5.408 4.527 -0.002 0.000 0.313 88 F C 0.054 175.899 175.800 0.076 0.000 1.141 88 F CA -0.404 57.586 58.000 -0.018 0.000 0.941 88 F CB 1.406 40.451 39.000 0.074 0.000 1.349 88 F HN 1.210 nan 8.300 nan 0.000 0.464 89 T N -1.034 113.743 114.554 0.372 0.000 2.924 89 T HA 0.718 5.067 4.350 -0.002 0.000 0.291 89 T C -1.288 173.674 174.700 0.437 0.000 1.045 89 T CA -0.618 61.597 62.100 0.192 0.000 1.015 89 T CB 2.058 70.954 68.868 0.046 0.000 1.103 89 T HN 1.130 nan 8.240 nan 0.000 0.496 90 W N 1.303 122.729 121.300 0.211 0.000 2.962 90 W HA 0.770 5.429 4.660 -0.002 0.000 0.341 90 W C -0.971 175.511 176.519 -0.061 0.000 1.155 90 W CA -1.055 56.327 57.345 0.061 0.000 1.165 90 W CB 1.331 30.834 29.460 0.071 0.000 1.435 90 W HN 0.912 nan 8.180 nan 0.000 0.546 91 E N 2.152 122.508 120.200 0.261 0.000 2.340 91 E HA 0.644 4.993 4.350 -0.002 0.000 0.273 91 E C -1.838 174.847 176.600 0.142 0.000 0.891 91 E CA -1.039 55.484 56.400 0.205 0.000 0.757 91 E CB 3.334 33.057 29.700 0.040 0.000 1.231 91 E HN 0.666 nan 8.360 nan 0.000 0.439 92 R N 1.560 122.157 120.500 0.161 0.000 2.548 92 R HA 0.473 4.812 4.340 -0.002 0.000 0.280 92 R C -1.995 174.324 176.300 0.031 0.000 1.061 92 R CA -0.756 55.366 56.100 0.037 0.000 0.915 92 R CB 2.191 32.482 30.300 -0.016 0.000 1.210 92 R HN 0.389 nan 8.270 nan 0.000 0.442 93 V N 4.141 124.044 119.914 -0.019 0.000 2.357 93 V HA 0.509 4.628 4.120 -0.002 0.000 0.284 93 V C -0.999 175.069 176.094 -0.042 0.000 1.018 93 V CA -0.034 62.260 62.300 -0.011 0.000 0.841 93 V CB 1.845 33.659 31.823 -0.015 0.000 0.991 93 V HN 0.868 nan 8.190 nan 0.000 0.437 94 T N 5.255 119.794 114.554 -0.024 0.000 2.767 94 T HA 0.454 4.803 4.350 -0.002 0.000 0.284 94 T C -0.140 174.505 174.700 -0.092 0.000 0.973 94 T CA -0.138 61.906 62.100 -0.092 0.000 0.996 94 T CB 1.075 69.894 68.868 -0.081 0.000 0.927 94 T HN 0.772 nan 8.240 nan 0.000 0.456 95 T N 4.014 118.461 114.554 -0.178 0.000 2.809 95 T HA 0.374 4.722 4.350 -0.002 0.000 0.296 95 T C -0.610 173.965 174.700 -0.208 0.000 1.015 95 T CA -0.486 61.536 62.100 -0.129 0.000 0.954 95 T CB 0.055 68.874 68.868 -0.082 0.000 0.950 95 T HN 0.384 nan 8.240 nan 0.000 0.450 96 Y N 1.657 121.922 120.300 -0.058 0.000 2.359 96 Y HA 0.133 4.682 4.550 -0.002 0.000 0.330 96 Y C 1.808 177.690 175.900 -0.030 0.000 1.143 96 Y CA -0.404 57.689 58.100 -0.012 0.000 1.318 96 Y CB 0.619 39.063 38.460 -0.026 0.000 1.234 96 Y HN 0.679 nan 8.280 nan 0.000 0.522 97 E N 0.966 121.239 120.200 0.123 0.000 2.472 97 E HA -0.162 4.187 4.350 -0.002 0.000 0.200 97 E C 0.641 177.279 176.600 0.064 0.000 1.046 97 E CA 0.935 57.375 56.400 0.067 0.000 0.871 97 E CB 0.091 29.825 29.700 0.057 0.000 0.806 97 E HN 0.705 nan 8.360 nan 0.000 0.533 98 D N -1.347 119.108 120.400 0.092 0.000 2.349 98 D HA 0.041 4.680 4.640 -0.002 0.000 0.214 98 D C 1.262 177.565 176.300 0.005 0.000 1.063 98 D CA 0.729 54.760 54.000 0.051 0.000 0.847 98 D CB 0.709 41.547 40.800 0.064 0.000 0.933 98 D HN 0.161 nan 8.370 nan 0.000 0.513 99 G N -0.501 108.286 108.800 -0.023 0.000 2.699 99 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.198 99 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.198 99 G C 0.760 175.530 174.900 -0.216 0.000 1.033 99 G CA -0.119 44.931 45.100 -0.083 0.000 0.728 99 G HN 0.675 nan 8.290 nan 0.000 0.484 100 G N 0.135 108.677 108.800 -0.430 0.000 2.353 100 G HA2 0.511 4.470 3.960 -0.002 0.000 0.239 100 G HA3 0.511 4.470 3.960 -0.002 0.000 0.239 100 G C -0.270 174.215 174.900 -0.691 0.000 1.295 100 G CA 0.847 45.214 45.100 -1.223 0.000 0.884 100 G HN 1.148 nan 8.290 nan 0.000 0.537 101 V N 3.295 122.855 119.914 -0.590 0.000 2.577 101 V HA 0.428 4.546 4.120 -0.002 0.000 0.303 101 V C -0.311 175.826 176.094 0.070 0.000 1.042 101 V CA -0.655 61.566 62.300 -0.132 0.000 0.872 101 V CB 1.730 33.511 31.823 -0.071 0.000 0.998 101 V HN 0.684 nan 8.190 nan 0.000 0.423 102 L N 5.468 126.811 121.223 0.200 0.000 2.345 102 L HA 0.667 5.006 4.340 -0.002 0.000 0.274 102 L C 0.386 177.338 176.870 0.137 0.000 0.999 102 L CA 0.095 55.084 54.840 0.249 0.000 0.849 102 L CB 1.845 44.134 42.059 0.383 0.000 1.220 102 L HN 0.867 nan 8.230 nan 0.000 0.422 103 T N 1.965 116.578 114.554 0.098 0.000 2.845 103 T HA 0.856 5.205 4.350 -0.002 0.000 0.288 103 T C -0.162 174.583 174.700 0.074 0.000 0.980 103 T CA -0.401 61.741 62.100 0.069 0.000 1.071 103 T CB 1.712 70.604 68.868 0.040 0.000 0.941 103 T HN 0.728 nan 8.240 nan 0.000 0.487 104 A N 2.873 125.755 122.820 0.102 0.000 2.381 104 A HA 0.760 5.079 4.320 -0.002 0.000 0.299 104 A C 0.174 177.775 177.584 0.029 0.000 1.049 104 A CA -0.957 51.142 52.037 0.104 0.000 0.715 104 A CB 1.354 20.523 19.000 0.282 0.000 1.222 104 A HN 1.199 nan 8.150 nan 0.000 0.428 105 T N 0.075 114.543 114.554 -0.144 0.000 2.829 105 T HA 0.728 5.077 4.350 -0.002 0.000 0.280 105 T C -0.627 173.768 174.700 -0.508 0.000 0.999 105 T CA -0.671 61.270 62.100 -0.264 0.000 0.983 105 T CB 1.726 70.500 68.868 -0.156 0.000 0.968 105 T HN 0.692 nan 8.240 nan 0.000 0.446 106 Q N 1.662 120.993 119.800 -0.780 0.000 2.389 106 Q HA 0.402 4.740 4.340 -0.002 0.000 0.277 106 Q C -2.034 173.613 176.000 -0.589 0.000 1.082 106 Q CA -0.495 54.742 55.803 -0.944 0.000 0.810 106 Q CB 2.851 30.336 28.738 -2.088 0.000 1.374 106 Q HN 0.975 nan 8.270 nan 0.000 0.422 107 D N 0.549 120.725 120.400 -0.372 0.000 2.362 107 D HA 0.492 5.131 4.640 -0.002 0.000 0.247 107 D C -1.430 174.772 176.300 -0.164 0.000 1.050 107 D CA -0.093 53.771 54.000 -0.226 0.000 0.839 107 D CB 1.617 42.336 40.800 -0.134 0.000 1.283 107 D HN 0.283 nan 8.370 nan 0.000 0.477 108 T N 2.301 116.719 114.554 -0.227 0.000 2.809 108 T HA 0.590 4.939 4.350 -0.002 0.000 0.284 108 T C -0.895 173.749 174.700 -0.093 0.000 0.992 108 T CA -0.773 61.235 62.100 -0.153 0.000 0.957 108 T CB 1.140 69.663 68.868 -0.575 0.000 0.942 108 T HN 0.415 nan 8.240 nan 0.000 0.439 109 S N 2.597 118.355 115.700 0.096 0.000 2.599 109 S HA 0.803 5.271 4.470 -0.002 0.000 0.287 109 S C -1.145 173.580 174.600 0.208 0.000 1.105 109 S CA -1.040 57.249 58.200 0.148 0.000 0.899 109 S CB 1.670 64.915 63.200 0.074 0.000 1.100 109 S HN 0.479 nan 8.310 nan 0.000 0.482 110 L N 1.512 122.872 121.223 0.227 0.000 2.296 110 L HA 0.664 5.003 4.340 -0.002 0.000 0.286 110 L C -0.611 176.286 176.870 0.045 0.000 1.023 110 L CA -0.152 54.728 54.840 0.066 0.000 0.812 110 L CB 1.405 43.429 42.059 -0.059 0.000 1.223 110 L HN 0.922 nan 8.230 nan 0.000 0.421 111 Q N 3.518 123.326 119.800 0.013 0.000 2.616 111 Q HA 0.362 4.700 4.340 -0.002 0.000 0.250 111 Q C -1.124 174.878 176.000 0.003 0.000 0.991 111 Q CA -0.122 55.691 55.803 0.016 0.000 0.707 111 Q CB 0.429 29.179 28.738 0.021 0.000 1.247 111 Q HN 0.644 nan 8.270 nan 0.000 0.491 112 D N 3.034 123.436 120.400 0.003 0.000 2.737 112 D HA -0.152 4.487 4.640 -0.002 0.000 0.243 112 D C 0.573 176.871 176.300 -0.005 0.000 1.109 112 D CA 1.890 55.890 54.000 -0.000 0.000 0.702 112 D CB -1.053 39.747 40.800 0.000 0.000 1.068 112 D HN 1.008 nan 8.370 nan 0.000 0.432 113 G N -0.578 108.215 108.800 -0.013 0.000 2.168 113 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.257 113 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.257 113 G C 0.521 175.422 174.900 0.001 0.000 0.997 113 G CA 0.494 45.587 45.100 -0.012 0.000 0.708 113 G HN 1.094 nan 8.290 nan 0.000 0.520 114 C N 1.102 120.395 119.300 -0.012 0.000 2.432 114 C HA 0.662 5.120 4.460 -0.002 0.000 0.334 114 C C 0.692 175.660 174.990 -0.037 0.000 1.155 114 C CA -1.446 57.573 59.018 0.001 0.000 1.335 114 C CB -0.104 27.637 27.740 0.003 0.000 1.964 114 C HN 0.444 nan 8.230 nan 0.000 0.444 115 L N 6.817 128.004 121.223 -0.060 0.000 2.462 115 L HA 0.320 4.659 4.340 -0.002 0.000 0.272 115 L C 0.092 176.821 176.870 -0.236 0.000 1.166 115 L CA 0.307 55.077 54.840 -0.117 0.000 0.880 115 L CB 0.174 42.173 42.059 -0.100 0.000 1.142 115 L HN 0.485 nan 8.230 nan 0.000 0.473 116 I N 3.990 124.493 120.570 -0.111 0.000 2.362 116 I HA 0.292 4.461 4.170 -0.002 0.000 0.289 116 I C -0.365 175.810 176.117 0.098 0.000 0.994 116 I CA -0.496 60.772 61.300 -0.054 0.000 1.158 116 I CB 1.097 39.123 38.000 0.044 0.000 1.315 116 I HN 0.323 nan 8.210 nan 0.000 0.451 117 Y N 4.095 124.457 120.300 0.103 0.000 2.360 117 Y HA 0.375 4.923 4.550 -0.002 0.000 0.337 117 Y C 0.497 176.440 175.900 0.073 0.000 1.039 117 Y CA -1.692 56.448 58.100 0.067 0.000 1.109 117 Y CB 1.284 39.811 38.460 0.112 0.000 1.201 117 Y HN 0.503 nan 8.280 nan 0.000 0.458 118 N N 1.990 120.774 118.700 0.139 0.000 2.573 118 N HA 0.551 5.290 4.740 -0.002 0.000 0.262 118 N C -1.974 173.478 175.510 -0.097 0.000 1.029 118 N CA -0.232 52.839 53.050 0.036 0.000 0.882 118 N CB 0.877 39.342 38.487 -0.036 0.000 1.204 118 N HN 0.302 nan 8.380 nan 0.000 0.519 119 V N 2.641 122.508 119.914 -0.079 0.000 2.547 119 V HA 0.475 4.594 4.120 -0.002 0.000 0.299 119 V C -0.170 175.829 176.094 -0.159 0.000 1.040 119 V CA -0.538 61.651 62.300 -0.184 0.000 0.913 119 V CB 1.670 33.388 31.823 -0.174 0.000 0.992 119 V HN 0.514 nan 8.190 nan 0.000 0.449 120 K N 4.521 124.810 120.400 -0.184 0.000 2.397 120 K HA 0.677 4.996 4.320 -0.002 0.000 0.253 120 K C -1.491 175.036 176.600 -0.121 0.000 0.932 120 K CA -0.633 55.561 56.287 -0.156 0.000 0.795 120 K CB 2.227 34.643 32.500 -0.141 0.000 1.159 120 K HN 0.417 nan 8.250 nan 0.000 0.424 121 I N 2.304 122.804 120.570 -0.117 0.000 2.530 121 I HA 0.451 4.620 4.170 -0.002 0.000 0.297 121 I C -0.556 175.546 176.117 -0.025 0.000 1.011 121 I CA -0.793 60.487 61.300 -0.034 0.000 1.107 121 I CB 1.817 39.853 38.000 0.059 0.000 1.285 121 I HN 0.598 nan 8.210 nan 0.000 0.436 122 R N 2.840 123.356 120.500 0.026 0.000 2.569 122 R HA 0.603 4.942 4.340 -0.002 0.000 0.293 122 R C -0.831 175.523 176.300 0.091 0.000 1.186 122 R CA -0.274 55.852 56.100 0.043 0.000 0.956 122 R CB 1.569 31.883 30.300 0.024 0.000 1.196 122 R HN 0.886 nan 8.270 nan 0.000 0.444 123 G N 2.501 111.372 108.800 0.119 0.000 2.415 123 G HA2 0.583 4.541 3.960 -0.002 0.000 0.327 123 G HA3 0.583 4.541 3.960 -0.002 0.000 0.327 123 G C -0.972 174.077 174.900 0.249 0.000 1.182 123 G CA -0.424 44.822 45.100 0.243 0.000 0.924 123 G HN 0.516 nan 8.290 nan 0.000 0.470 124 V N 0.050 120.104 119.914 0.234 0.000 3.130 124 V HA 0.752 4.871 4.120 -0.002 0.000 0.310 124 V C 0.502 176.647 176.094 0.084 0.000 1.158 124 V CA -0.885 61.508 62.300 0.155 0.000 1.029 124 V CB 1.625 33.493 31.823 0.075 0.000 1.057 124 V HN 0.988 nan 8.190 nan 0.000 0.436 125 N N -0.544 118.204 118.700 0.081 0.000 2.741 125 N HA -0.218 4.521 4.740 -0.002 0.000 0.251 125 N C -0.773 174.723 175.510 -0.025 0.000 1.112 125 N CA 0.988 54.045 53.050 0.012 0.000 0.750 125 N CB -1.531 36.931 38.487 -0.042 0.000 1.119 125 N HN 0.749 nan 8.380 nan 0.000 0.561 126 F N 0.717 120.655 119.950 -0.020 0.000 2.495 126 F HA 0.300 4.826 4.527 -0.002 0.000 0.365 126 F C -1.330 174.455 175.800 -0.025 0.000 1.090 126 F CA -1.472 56.499 58.000 -0.049 0.000 1.235 126 F CB 0.494 39.431 39.000 -0.104 0.000 1.119 126 F HN -0.005 nan 8.300 nan 0.000 0.562 127 P HA 0.022 nan 4.420 nan 0.000 0.267 127 P C 0.330 177.681 177.300 0.085 0.000 1.205 127 P CA 0.009 63.157 63.100 0.079 0.000 0.765 127 P CB 0.851 32.582 31.700 0.052 0.000 0.828 128 S N 1.831 117.571 115.700 0.067 0.000 2.481 128 S HA -0.127 4.342 4.470 -0.002 0.000 0.231 128 S C 0.904 175.530 174.600 0.043 0.000 0.996 128 S CA 1.049 59.285 58.200 0.059 0.000 0.942 128 S CB -0.907 62.325 63.200 0.054 0.000 0.768 128 S HN 0.448 nan 8.310 nan 0.000 0.520 129 N N 1.124 119.846 118.700 0.037 0.000 2.236 129 N HA 0.303 5.042 4.740 -0.002 0.000 0.196 129 N C 0.773 176.297 175.510 0.023 0.000 1.114 129 N CA 0.180 53.245 53.050 0.025 0.000 0.859 129 N CB 0.370 38.870 38.487 0.021 0.000 0.982 129 N HN 0.464 nan 8.380 nan 0.000 0.493 130 G N 1.377 110.196 108.800 0.032 0.000 2.634 130 G HA2 0.122 4.081 3.960 -0.002 0.000 0.255 130 G HA3 0.122 4.081 3.960 -0.002 0.000 0.255 130 G C -1.523 173.385 174.900 0.014 0.000 1.205 130 G CA -0.914 44.203 45.100 0.029 0.000 0.884 130 G HN -0.099 nan 8.290 nan 0.000 0.549 131 P HA -0.119 nan 4.420 nan 0.000 0.217 131 P C 1.992 179.274 177.300 -0.029 0.000 1.148 131 P CA 0.539 63.628 63.100 -0.019 0.000 0.828 131 P CB 0.114 31.797 31.700 -0.028 0.000 0.783 132 V N -1.143 118.755 119.914 -0.027 0.000 2.307 132 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 132 V C 2.273 178.340 176.094 -0.044 0.000 1.045 132 V CA 1.674 63.933 62.300 -0.069 0.000 1.024 132 V CB -0.939 30.802 31.823 -0.136 0.000 0.651 132 V HN 0.091 nan 8.190 nan 0.000 0.449 133 M N -0.877 118.716 119.600 -0.012 0.000 2.388 133 M HA 0.029 4.508 4.480 -0.002 0.000 0.265 133 M C 1.931 178.230 176.300 -0.002 0.000 1.088 133 M CA 1.067 56.371 55.300 0.008 0.000 1.134 133 M CB -0.846 31.775 32.600 0.035 0.000 1.384 133 M HN 0.317 nan 8.290 nan 0.000 0.447 134 Q N 0.871 120.668 119.800 -0.006 0.000 2.444 134 Q HA 0.064 4.403 4.340 -0.002 0.000 0.206 134 Q C -0.020 175.964 176.000 -0.027 0.000 0.948 134 Q CA 0.112 55.907 55.803 -0.013 0.000 0.946 134 Q CB -0.056 28.677 28.738 -0.009 0.000 1.027 134 Q HN 0.452 nan 8.270 nan 0.000 0.513 135 K N 1.106 121.487 120.400 -0.032 0.000 3.419 135 K HA -0.148 4.170 4.320 -0.002 0.000 0.272 135 K C -0.231 176.343 176.600 -0.043 0.000 0.973 135 K CA 0.331 56.594 56.287 -0.040 0.000 0.749 135 K CB -0.480 31.989 32.500 -0.053 0.000 1.403 135 K HN 0.048 nan 8.250 nan 0.000 0.456 136 K N 0.561 120.933 120.400 -0.046 0.000 2.699 136 K HA 0.052 4.370 4.320 -0.002 0.000 0.210 136 K C 0.470 177.026 176.600 -0.073 0.000 1.076 136 K CA 0.164 56.420 56.287 -0.052 0.000 1.109 136 K CB 0.930 33.404 32.500 -0.044 0.000 0.862 136 K HN 0.507 nan 8.250 nan 0.000 0.470 137 T N -2.563 111.941 114.554 -0.083 0.000 2.932 137 T HA 0.619 4.968 4.350 -0.002 0.000 0.289 137 T C 0.454 175.082 174.700 -0.119 0.000 1.039 137 T CA -0.772 61.252 62.100 -0.126 0.000 1.024 137 T CB 1.395 70.165 68.868 -0.163 0.000 1.090 137 T HN 0.092 nan 8.240 nan 0.000 0.496 138 L N 1.336 122.467 121.223 -0.154 0.000 3.366 138 L HA 0.555 4.894 4.340 -0.002 0.000 0.304 138 L C 0.966 177.771 176.870 -0.110 0.000 1.292 138 L CA -0.373 54.400 54.840 -0.112 0.000 1.012 138 L CB 0.004 42.004 42.059 -0.099 0.000 1.414 138 L HN 1.311 nan 8.230 nan 0.000 0.603 139 G N -0.654 108.041 108.800 -0.175 0.000 2.707 139 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.686 139 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.686 139 G C -1.275 173.508 174.900 -0.195 0.000 1.315 139 G CA -0.906 44.118 45.100 -0.128 0.000 0.832 139 G HN 0.099 nan 8.290 nan 0.000 0.573 140 W N 0.742 122.099 121.300 0.095 0.000 2.449 140 W HA 0.613 5.272 4.660 -0.001 0.000 0.331 140 W C 0.809 177.383 176.519 0.092 0.000 1.119 140 W CA -0.672 56.733 57.345 0.101 0.000 1.240 140 W CB 0.954 30.465 29.460 0.085 0.000 1.251 140 W HN 0.542 nan 8.180 nan 0.000 0.576 141 E N 1.196 121.604 120.200 0.347 0.000 2.392 141 E HA 0.307 4.656 4.350 -0.002 0.000 0.256 141 E C 0.396 177.111 176.600 0.192 0.000 1.145 141 E CA -0.131 56.403 56.400 0.223 0.000 0.929 141 E CB 0.473 30.267 29.700 0.157 0.000 0.998 141 E HN 0.514 nan 8.360 nan 0.000 0.442 142 A N 1.435 124.326 122.820 0.118 0.000 2.504 142 A HA 0.258 4.577 4.320 -0.002 0.000 0.242 142 A C 0.350 177.965 177.584 0.051 0.000 1.100 142 A CA 0.588 52.670 52.037 0.075 0.000 0.786 142 A CB 0.108 19.138 19.000 0.051 0.000 1.050 142 A HN 0.623 nan 8.150 nan 0.000 0.512 143 S N -1.213 114.495 115.700 0.014 0.000 2.565 143 S HA 0.718 5.187 4.470 -0.002 0.000 0.269 143 S C -0.731 173.853 174.600 -0.026 0.000 1.153 143 S CA -0.375 57.817 58.200 -0.013 0.000 0.835 143 S CB 1.528 64.701 63.200 -0.045 0.000 1.122 143 S HN 0.932 nan 8.310 nan 0.000 0.462 144 T N 1.516 116.053 114.554 -0.027 0.000 2.841 144 T HA 0.597 4.946 4.350 -0.002 0.000 0.283 144 T C -1.093 173.596 174.700 -0.019 0.000 1.000 144 T CA -0.478 61.613 62.100 -0.015 0.000 0.977 144 T CB 1.540 70.406 68.868 -0.004 0.000 0.979 144 T HN 0.727 nan 8.240 nan 0.000 0.446 145 E N 2.736 122.919 120.200 -0.029 0.000 2.207 145 E HA 0.588 4.936 4.350 -0.002 0.000 0.270 145 E C -1.087 175.490 176.600 -0.038 0.000 0.927 145 E CA -0.790 55.580 56.400 -0.051 0.000 0.799 145 E CB 1.530 31.166 29.700 -0.108 0.000 1.172 145 E HN 0.532 nan 8.360 nan 0.000 0.404 146 M N 5.184 124.764 119.600 -0.033 0.000 2.167 146 M HA 0.345 4.824 4.480 -0.002 0.000 0.333 146 M C -1.962 174.234 176.300 -0.172 0.000 1.030 146 M CA -0.711 54.530 55.300 -0.098 0.000 0.963 146 M CB 0.588 33.227 32.600 0.066 0.000 1.589 146 M HN 0.435 nan 8.290 nan 0.000 0.431 147 L N 6.657 127.619 121.223 -0.436 0.000 2.329 147 L HA 0.648 4.987 4.340 -0.002 0.000 0.279 147 L C -1.112 175.623 176.870 -0.225 0.000 1.014 147 L CA -0.507 54.087 54.840 -0.410 0.000 0.814 147 L CB 1.562 43.199 42.059 -0.704 0.000 1.257 147 L HN 0.651 nan 8.230 nan 0.000 0.424 148 Y N 1.055 121.233 120.300 -0.203 0.000 2.534 148 Y HA 0.811 5.360 4.550 -0.002 0.000 0.345 148 Y C -3.035 172.808 175.900 -0.096 0.000 1.031 148 Y CA -3.432 54.595 58.100 -0.122 0.000 1.022 148 Y CB 0.917 39.318 38.460 -0.098 0.000 1.292 148 Y HN 0.327 nan 8.280 nan 0.000 0.459 149 P HA 0.517 nan 4.420 nan 0.000 0.275 149 P C -1.121 176.165 177.300 -0.024 0.000 1.227 149 P CA 0.061 63.118 63.100 -0.071 0.000 0.781 149 P CB 1.133 32.838 31.700 0.009 0.000 0.906 150 A N 2.234 125.001 122.820 -0.089 0.000 2.511 150 A HA 0.461 4.780 4.320 -0.002 0.000 0.292 150 A C -0.686 176.878 177.584 -0.032 0.000 1.045 150 A CA -0.428 51.595 52.037 -0.024 0.000 0.870 150 A CB 0.421 19.414 19.000 -0.010 0.000 1.361 150 A HN 0.559 nan 8.150 nan 0.000 0.396 151 D N 1.611 122.012 120.400 0.002 0.000 2.835 151 D HA -0.173 4.466 4.640 -0.002 0.000 0.230 151 D C 1.161 177.470 176.300 0.015 0.000 1.130 151 D CA 2.754 56.758 54.000 0.007 0.000 0.738 151 D CB -1.257 39.545 40.800 0.003 0.000 1.090 151 D HN 2.317 nan 8.370 nan 0.000 0.433 152 G N -1.410 107.401 108.800 0.018 0.000 2.168 152 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.263 152 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.263 152 G C 0.674 175.623 174.900 0.082 0.000 0.977 152 G CA 0.917 46.042 45.100 0.042 0.000 0.659 152 G HN 0.982 nan 8.290 nan 0.000 0.533 153 G N -1.462 107.350 108.800 0.020 0.000 3.251 153 G HA2 0.760 4.719 3.960 -0.002 0.000 0.248 153 G HA3 0.760 4.719 3.960 -0.002 0.000 0.248 153 G C -0.656 174.061 174.900 -0.306 0.000 1.320 153 G CA -1.003 44.072 45.100 -0.042 0.000 0.982 153 G HN 0.585 nan 8.290 nan 0.000 0.575 154 L N 0.094 121.002 121.223 -0.525 0.000 2.333 154 L HA 0.558 4.897 4.340 -0.002 0.000 0.269 154 L C -0.483 176.185 176.870 -0.335 0.000 1.010 154 L CA -0.750 53.780 54.840 -0.518 0.000 0.818 154 L CB 2.237 43.840 42.059 -0.760 0.000 1.306 154 L HN 0.453 nan 8.230 nan 0.000 0.430 155 E N 0.830 120.683 120.200 -0.578 0.000 2.238 155 E HA 0.564 4.913 4.350 -0.002 0.000 0.267 155 E C -0.673 175.661 176.600 -0.443 0.000 0.887 155 E CA -0.629 55.420 56.400 -0.584 0.000 0.769 155 E CB 2.779 31.966 29.700 -0.856 0.000 1.187 155 E HN 0.739 nan 8.360 nan 0.000 0.416 156 G N 1.729 110.447 108.800 -0.136 0.000 2.495 156 G HA2 0.578 4.536 3.960 -0.002 0.000 0.318 156 G HA3 0.578 4.536 3.960 -0.002 0.000 0.318 156 G C -0.617 174.280 174.900 -0.005 0.000 1.257 156 G CA -0.536 44.559 45.100 -0.007 0.000 0.962 156 G HN 0.130 nan 8.290 nan 0.000 0.483 157 R N 0.399 120.914 120.500 0.025 0.000 2.538 157 R HA 0.751 5.090 4.340 -0.002 0.000 0.292 157 R C -1.198 175.090 176.300 -0.020 0.000 1.008 157 R CA -0.762 55.348 56.100 0.017 0.000 0.896 157 R CB 1.778 32.122 30.300 0.073 0.000 1.187 157 R HN 0.560 nan 8.270 nan 0.000 0.440 158 S N 1.255 116.922 115.700 -0.055 0.000 2.537 158 S HA 0.442 4.911 4.470 -0.002 0.000 0.270 158 S C -1.693 172.859 174.600 -0.081 0.000 1.142 158 S CA -0.714 57.444 58.200 -0.070 0.000 0.870 158 S CB 1.382 64.516 63.200 -0.109 0.000 1.112 158 S HN 0.435 nan 8.310 nan 0.000 0.466 159 D N 2.863 123.226 120.400 -0.062 0.000 2.248 159 D HA 0.541 5.180 4.640 -0.002 0.000 0.246 159 D C -0.648 175.625 176.300 -0.044 0.000 1.027 159 D CA -0.298 53.668 54.000 -0.056 0.000 0.853 159 D CB 1.700 42.481 40.800 -0.032 0.000 1.243 159 D HN 0.467 nan 8.370 nan 0.000 0.462 160 M N 0.800 120.390 119.600 -0.016 0.000 2.572 160 M HA 0.560 5.039 4.480 -0.002 0.000 0.299 160 M C -1.067 175.403 176.300 0.283 0.000 1.205 160 M CA -0.873 54.481 55.300 0.089 0.000 0.876 160 M CB 2.703 35.245 32.600 -0.096 0.000 1.728 160 M HN 0.349 nan 8.290 nan 0.000 0.458 161 A N 2.397 125.440 122.820 0.371 0.000 2.311 161 A HA 0.727 5.046 4.320 -0.002 0.000 0.306 161 A C -1.503 176.315 177.584 0.389 0.000 1.189 161 A CA -0.574 51.650 52.037 0.313 0.000 0.791 161 A CB 0.799 19.823 19.000 0.041 0.000 1.172 161 A HN 0.736 nan 8.150 nan 0.000 0.481 162 L N 3.020 124.331 121.223 0.147 0.000 2.261 162 L HA 0.351 4.690 4.340 -0.002 0.000 0.289 162 L C 0.189 176.989 176.870 -0.117 0.000 1.059 162 L CA -0.083 54.557 54.840 -0.332 0.000 0.816 162 L CB 0.411 42.075 42.059 -0.657 0.000 1.191 162 L HN 0.632 nan 8.230 nan 0.000 0.431 163 K N 6.008 126.320 120.400 -0.148 0.000 2.451 163 K HA 0.213 4.532 4.320 -0.002 0.000 0.280 163 K C -0.612 175.832 176.600 -0.260 0.000 1.020 163 K CA 0.061 56.165 56.287 -0.305 0.000 1.008 163 K CB 0.435 32.816 32.500 -0.199 0.000 0.917 163 K HN 0.577 nan 8.250 nan 0.000 0.478 164 L N 2.270 123.331 121.223 -0.269 0.000 2.375 164 L HA 0.279 4.618 4.340 -0.002 0.000 0.268 164 L C 0.113 176.900 176.870 -0.138 0.000 1.058 164 L CA -1.293 53.447 54.840 -0.166 0.000 0.803 164 L CB 1.549 43.535 42.059 -0.122 0.000 1.212 164 L HN 0.317 nan 8.230 nan 0.000 0.451 165 V N 1.764 121.620 119.914 -0.098 0.000 2.450 165 V HA 0.222 4.340 4.120 -0.002 0.000 0.281 165 V C 0.987 177.042 176.094 -0.065 0.000 1.019 165 V CA 1.488 63.744 62.300 -0.074 0.000 1.062 165 V CB 0.287 32.075 31.823 -0.058 0.000 0.979 165 V HN 1.110 nan 8.190 nan 0.000 0.477 166 G N 3.705 112.468 108.800 -0.062 0.000 2.179 166 G HA2 0.062 4.021 3.960 -0.002 0.000 0.220 166 G HA3 0.062 4.021 3.960 -0.002 0.000 0.220 166 G C 0.893 175.761 174.900 -0.055 0.000 0.990 166 G CA 0.293 45.364 45.100 -0.049 0.000 0.646 166 G HN 1.918 nan 8.290 nan 0.000 0.517 167 G N -1.129 107.620 108.800 -0.085 0.000 2.909 167 G HA2 0.307 4.266 3.960 -0.002 0.000 0.198 167 G HA3 0.307 4.266 3.960 -0.002 0.000 0.198 167 G C 1.639 176.452 174.900 -0.144 0.000 1.124 167 G CA 1.032 46.077 45.100 -0.092 0.000 0.796 167 G HN 1.983 nan 8.290 nan 0.000 0.489 168 G N -0.141 108.594 108.800 -0.109 0.000 2.593 168 G HA2 0.461 4.420 3.960 -0.002 0.000 0.279 168 G HA3 0.461 4.420 3.960 -0.002 0.000 0.279 168 G C -0.386 174.368 174.900 -0.243 0.000 1.329 168 G CA 0.488 45.538 45.100 -0.084 0.000 1.036 168 G HN 0.757 nan 8.290 nan 0.000 0.555 169 H N -2.126 116.948 119.070 0.005 0.000 2.717 169 H HA 0.482 5.037 4.556 -0.002 0.000 0.366 169 H C -0.847 174.496 175.328 0.026 0.000 1.132 169 H CA -0.696 55.357 56.048 0.009 0.000 1.180 169 H CB 2.166 31.943 29.762 0.025 0.000 1.678 169 H HN 0.425 nan 8.280 nan 0.000 0.537 170 L N 3.945 125.259 121.223 0.152 0.000 2.287 170 L HA 0.448 4.787 4.340 -0.002 0.000 0.287 170 L C -1.414 175.584 176.870 0.214 0.000 1.022 170 L CA -0.466 54.468 54.840 0.157 0.000 0.814 170 L CB 0.510 42.650 42.059 0.135 0.000 1.217 170 L HN 0.500 nan 8.230 nan 0.000 0.420 171 I N 4.842 125.521 120.570 0.183 0.000 2.392 171 I HA 0.425 4.593 4.170 -0.002 0.000 0.295 171 I C 0.120 176.293 176.117 0.092 0.000 0.985 171 I CA -0.403 60.985 61.300 0.147 0.000 1.221 171 I CB 1.107 39.155 38.000 0.081 0.000 1.366 171 I HN 0.856 nan 8.210 nan 0.000 0.467 172 C N 4.541 123.850 119.300 0.015 0.000 2.889 172 C HA 0.641 5.100 4.460 -0.002 0.000 0.307 172 C C -0.404 174.483 174.990 -0.172 0.000 1.251 172 C CA -0.844 58.038 59.018 -0.227 0.000 1.593 172 C CB 2.054 29.356 27.740 -0.730 0.000 2.104 172 C HN 0.890 nan 8.230 nan 0.000 0.476 173 N N 1.208 119.793 118.700 -0.192 0.000 2.362 173 N HA 0.639 5.378 4.740 -0.002 0.000 0.298 173 N C -1.880 173.533 175.510 -0.162 0.000 1.048 173 N CA -0.288 52.679 53.050 -0.138 0.000 0.858 173 N CB 1.485 39.918 38.487 -0.090 0.000 1.218 173 N HN 0.710 nan 8.380 nan 0.000 0.488 174 L N 3.091 124.226 121.223 -0.148 0.000 2.305 174 L HA 0.441 4.780 4.340 -0.002 0.000 0.284 174 L C 0.128 176.929 176.870 -0.116 0.000 1.013 174 L CA -0.279 54.468 54.840 -0.155 0.000 0.819 174 L CB 1.378 43.318 42.059 -0.198 0.000 1.227 174 L HN 0.360 nan 8.230 nan 0.000 0.417 175 K N 2.745 123.081 120.400 -0.106 0.000 2.367 175 K HA 0.653 4.972 4.320 -0.002 0.000 0.263 175 K C -0.782 175.738 176.600 -0.134 0.000 1.000 175 K CA -0.472 55.762 56.287 -0.089 0.000 0.891 175 K CB 1.617 34.083 32.500 -0.057 0.000 1.117 175 K HN 0.542 nan 8.250 nan 0.000 0.443 176 T N 0.785 115.222 114.554 -0.194 0.000 2.932 176 T HA 0.428 4.777 4.350 -0.002 0.000 0.289 176 T C -0.297 174.158 174.700 -0.409 0.000 1.039 176 T CA -0.686 61.203 62.100 -0.351 0.000 1.024 176 T CB 1.797 70.320 68.868 -0.576 0.000 1.090 176 T HN 0.311 nan 8.240 nan 0.000 0.496 177 T N 2.215 116.495 114.554 -0.456 0.000 2.881 177 T HA 0.494 4.843 4.350 -0.002 0.000 0.291 177 T C -1.389 173.085 174.700 -0.378 0.000 0.990 177 T CA -0.550 61.343 62.100 -0.346 0.000 0.976 177 T CB 0.302 69.085 68.868 -0.141 0.000 0.970 177 T HN 0.448 nan 8.240 nan 0.000 0.438 178 Y N 2.087 122.383 120.300 -0.007 0.000 2.331 178 Y HA 0.637 5.186 4.550 -0.002 0.000 0.338 178 Y C 0.737 176.702 175.900 0.108 0.000 0.992 178 Y CA -1.162 57.009 58.100 0.117 0.000 1.121 178 Y CB 1.233 39.707 38.460 0.023 0.000 1.184 178 Y HN 0.335 nan 8.280 nan 0.000 0.469 179 R N 1.334 122.088 120.500 0.423 0.000 2.513 179 R HA 0.497 4.836 4.340 -0.002 0.000 0.301 179 R C -0.609 175.941 176.300 0.416 0.000 0.968 179 R CA -0.800 55.522 56.100 0.371 0.000 0.872 179 R CB 2.102 32.520 30.300 0.196 0.000 1.177 179 R HN 0.588 nan 8.270 nan 0.000 0.444 180 S N 1.037 116.931 115.700 0.323 0.000 2.580 180 S HA 0.125 4.593 4.470 -0.002 0.000 0.274 180 S C 0.692 175.301 174.600 0.015 0.000 1.329 180 S CA -0.395 57.801 58.200 -0.006 0.000 1.036 180 S CB 0.671 63.650 63.200 -0.368 0.000 0.919 180 S HN 0.560 nan 8.310 nan 0.000 0.515 181 K N 1.643 122.029 120.400 -0.024 0.000 2.393 181 K HA 0.127 4.446 4.320 -0.002 0.000 0.193 181 K C 0.452 177.026 176.600 -0.045 0.000 1.026 181 K CA 0.144 56.417 56.287 -0.023 0.000 1.064 181 K CB 0.200 32.683 32.500 -0.028 0.000 0.833 181 K HN 0.408 nan 8.250 nan 0.000 0.521 182 K N 2.316 122.665 120.400 -0.085 0.000 2.174 182 K HA 0.181 4.500 4.320 -0.002 0.000 0.275 182 K C -2.593 173.969 176.600 -0.063 0.000 1.015 182 K CA -2.107 54.130 56.287 -0.082 0.000 0.933 182 K CB 0.819 33.242 32.500 -0.129 0.000 1.025 182 K HN -0.254 nan 8.250 nan 0.000 0.463 183 P HA -0.033 nan 4.420 nan 0.000 0.267 183 P C -0.256 177.026 177.300 -0.031 0.000 1.200 183 P CA 0.098 63.182 63.100 -0.027 0.000 0.772 183 P CB 0.820 32.508 31.700 -0.019 0.000 0.855 184 A N 4.317 127.128 122.820 -0.015 0.000 1.948 184 A HA -0.264 4.055 4.320 -0.002 0.000 0.220 184 A C 1.781 179.356 177.584 -0.014 0.000 1.177 184 A CA 2.026 54.058 52.037 -0.008 0.000 0.636 184 A CB -1.028 17.977 19.000 0.008 0.000 0.815 184 A HN 0.710 nan 8.150 nan 0.000 0.449 185 K N -0.868 119.524 120.400 -0.013 0.000 2.283 185 K HA -0.076 4.243 4.320 -0.002 0.000 0.202 185 K C 0.929 177.517 176.600 -0.019 0.000 1.048 185 K CA 1.414 57.694 56.287 -0.012 0.000 0.948 185 K CB -0.328 32.167 32.500 -0.009 0.000 0.742 185 K HN 0.292 nan 8.250 nan 0.000 0.458 186 N N 0.687 119.369 118.700 -0.030 0.000 2.463 186 N HA 0.083 4.822 4.740 -0.002 0.000 0.181 186 N C -0.206 175.272 175.510 -0.054 0.000 1.078 186 N CA 0.502 53.530 53.050 -0.038 0.000 0.902 186 N CB 0.141 38.603 38.487 -0.042 0.000 0.970 186 N HN 0.180 nan 8.380 nan 0.000 0.451 187 L N 0.817 122.004 121.223 -0.060 0.000 2.287 187 L HA 0.311 4.650 4.340 -0.002 0.000 0.287 187 L C 0.366 177.212 176.870 -0.039 0.000 1.022 187 L CA -0.579 54.213 54.840 -0.080 0.000 0.814 187 L CB 1.610 43.602 42.059 -0.111 0.000 1.217 187 L HN -0.263 nan 8.230 nan 0.000 0.420 188 K N 4.281 124.656 120.400 -0.041 0.000 2.220 188 K HA 0.273 4.592 4.320 -0.002 0.000 0.283 188 K C -0.201 176.397 176.600 -0.004 0.000 1.098 188 K CA -0.404 55.872 56.287 -0.018 0.000 0.928 188 K CB 0.366 32.854 32.500 -0.019 0.000 1.214 188 K HN 0.451 nan 8.250 nan 0.000 0.442 189 M N 4.600 124.213 119.600 0.022 0.000 2.245 189 M HA 0.130 4.609 4.480 -0.002 0.000 0.344 189 M C -1.887 174.436 176.300 0.038 0.000 1.170 189 M CA -1.742 53.587 55.300 0.049 0.000 1.135 189 M CB -0.018 32.614 32.600 0.052 0.000 1.574 189 M HN 0.380 nan 8.290 nan 0.000 0.452 190 P HA 0.388 nan 4.420 nan 0.000 0.278 190 P C 0.074 177.447 177.300 0.122 0.000 1.266 190 P CA -0.450 62.678 63.100 0.046 0.000 0.807 190 P CB 0.465 32.144 31.700 -0.036 0.000 1.094 191 G N -0.569 108.362 108.800 0.217 0.000 2.494 191 G HA2 0.332 4.291 3.960 -0.002 0.000 0.270 191 G HA3 0.332 4.291 3.960 -0.002 0.000 0.270 191 G C -0.620 174.457 174.900 0.296 0.000 1.423 191 G CA -0.625 44.615 45.100 0.233 0.000 1.055 191 G HN 0.379 nan 8.290 nan 0.000 0.536 192 V N 1.081 121.129 119.914 0.223 0.000 2.479 192 V HA 0.370 4.489 4.120 -0.002 0.000 0.281 192 V C -0.099 176.055 176.094 0.100 0.000 1.031 192 V CA 0.344 62.707 62.300 0.106 0.000 1.038 192 V CB -0.881 30.962 31.823 0.032 0.000 0.981 192 V HN 0.658 nan 8.190 nan 0.000 0.478 193 Y N 4.365 124.450 120.300 -0.359 0.000 2.818 193 Y HA 0.837 5.386 4.550 -0.002 0.000 0.322 193 Y C -1.707 173.726 175.900 -0.779 0.000 1.323 193 Y CA -2.324 55.454 58.100 -0.537 0.000 1.090 193 Y CB 1.457 39.675 38.460 -0.404 0.000 1.328 193 Y HN 0.390 nan 8.280 nan 0.000 0.482 194 Y N -0.277 119.971 120.300 -0.087 0.000 2.492 194 Y HA 0.665 5.214 4.550 -0.002 0.000 0.346 194 Y C -1.159 174.673 175.900 -0.112 0.000 0.997 194 Y CA -1.484 56.526 58.100 -0.150 0.000 1.025 194 Y CB 2.356 40.788 38.460 -0.046 0.000 1.263 194 Y HN 0.518 nan 8.280 nan 0.000 0.454 195 V N 3.300 123.202 119.914 -0.021 0.000 2.409 195 V HA 0.342 4.461 4.120 -0.002 0.000 0.291 195 V C -0.802 175.283 176.094 -0.016 0.000 1.020 195 V CA -0.910 61.368 62.300 -0.036 0.000 0.848 195 V CB 1.408 33.169 31.823 -0.103 0.000 0.990 195 V HN 0.684 nan 8.190 nan 0.000 0.430 196 D N 5.402 125.799 120.400 -0.005 0.000 2.210 196 D HA 0.646 5.285 4.640 -0.002 0.000 0.249 196 D C 0.045 176.336 176.300 -0.015 0.000 1.062 196 D CA -0.255 53.741 54.000 -0.008 0.000 0.891 196 D CB 1.677 42.478 40.800 0.001 0.000 1.186 196 D HN 0.660 nan 8.370 nan 0.000 0.432 197 R N 0.181 120.672 120.500 -0.015 0.000 2.716 197 R HA 0.634 4.973 4.340 -0.002 0.000 0.271 197 R C -0.955 175.351 176.300 0.010 0.000 1.028 197 R CA -1.122 54.971 56.100 -0.011 0.000 0.883 197 R CB 2.202 32.478 30.300 -0.041 0.000 1.250 197 R HN 0.282 nan 8.270 nan 0.000 0.465 198 R N 1.816 122.332 120.500 0.028 0.000 2.502 198 R HA 0.398 4.737 4.340 -0.002 0.000 0.298 198 R C -1.643 174.701 176.300 0.074 0.000 1.018 198 R CA -0.691 55.447 56.100 0.063 0.000 0.899 198 R CB 1.644 31.992 30.300 0.080 0.000 1.181 198 R HN 0.724 nan 8.270 nan 0.000 0.444 199 L N 4.106 125.385 121.223 0.092 0.000 2.294 199 L HA 0.459 4.797 4.340 -0.002 0.000 0.283 199 L C -0.998 175.975 176.870 0.171 0.000 1.015 199 L CA -0.205 54.699 54.840 0.107 0.000 0.831 199 L CB 1.343 43.446 42.059 0.072 0.000 1.217 199 L HN 0.667 nan 8.230 nan 0.000 0.420 200 E N 3.730 124.025 120.200 0.159 0.000 2.187 200 E HA 0.332 4.681 4.350 -0.002 0.000 0.268 200 E C -0.969 175.705 176.600 0.123 0.000 0.896 200 E CA -0.917 55.569 56.400 0.145 0.000 0.766 200 E CB 1.791 31.565 29.700 0.124 0.000 1.142 200 E HN 0.365 nan 8.360 nan 0.000 0.408 201 R N 3.752 124.314 120.500 0.104 0.000 2.343 201 R HA 0.058 4.397 4.340 -0.002 0.000 0.326 201 R C 0.264 176.578 176.300 0.023 0.000 1.055 201 R CA 0.169 56.301 56.100 0.053 0.000 0.961 201 R CB 0.106 30.432 30.300 0.043 0.000 0.978 201 R HN 0.568 nan 8.270 nan 0.000 0.443 202 I N 2.732 123.307 120.570 0.008 0.000 3.427 202 I HA 0.185 4.354 4.170 -0.002 0.000 0.288 202 I C 0.346 176.458 176.117 -0.007 0.000 1.249 202 I CA 0.826 62.127 61.300 0.001 0.000 1.421 202 I CB -0.804 37.199 38.000 0.005 0.000 1.086 202 I HN 0.630 nan 8.210 nan 0.000 0.448 203 K N 0.717 121.103 120.400 -0.024 0.000 2.598 203 K HA 0.329 4.647 4.320 -0.002 0.000 0.271 203 K C -1.279 175.297 176.600 -0.041 0.000 0.947 203 K CA -0.421 55.864 56.287 -0.003 0.000 0.854 203 K CB 2.937 35.469 32.500 0.054 0.000 1.401 203 K HN 0.093 nan 8.250 nan 0.000 0.415 204 E N 0.523 120.723 120.200 0.000 0.000 2.437 204 E HA 0.829 5.178 4.350 -0.002 0.000 0.280 204 E C -1.723 174.913 176.600 0.059 0.000 1.044 204 E CA -1.228 55.166 56.400 -0.009 0.000 0.826 204 E CB 1.827 31.451 29.700 -0.126 0.000 1.358 204 E HN 0.579 nan 8.360 nan 0.000 0.459 205 A N 0.823 123.690 122.820 0.079 0.000 2.602 205 A HA 0.644 4.963 4.320 -0.002 0.000 0.290 205 A C -1.210 176.379 177.584 0.009 0.000 1.114 205 A CA -0.344 51.715 52.037 0.036 0.000 0.683 205 A CB 0.858 19.867 19.000 0.015 0.000 1.281 205 A HN 0.715 nan 8.150 nan 0.000 0.416 206 D N 0.943 121.333 120.400 -0.016 0.000 2.708 206 D HA -0.120 4.519 4.640 -0.002 0.000 0.236 206 D C -0.259 176.021 176.300 -0.034 0.000 1.146 206 D CA 1.759 55.746 54.000 -0.021 0.000 0.662 206 D CB -0.773 40.022 40.800 -0.008 0.000 1.059 206 D HN 0.724 nan 8.370 nan 0.000 0.428 207 K N -0.674 119.697 120.400 -0.047 0.000 3.125 207 K HA -0.244 4.075 4.320 -0.002 0.000 0.268 207 K C 0.517 177.061 176.600 -0.093 0.000 1.078 207 K CA 1.252 57.500 56.287 -0.064 0.000 0.775 207 K CB -1.777 30.689 32.500 -0.057 0.000 1.253 207 K HN 0.753 nan 8.250 nan 0.000 0.486 208 E N -2.636 117.492 120.200 -0.121 0.000 3.496 208 E HA -0.258 4.091 4.350 -0.002 0.000 0.300 208 E C 0.670 177.140 176.600 -0.217 0.000 0.877 208 E CA 1.419 57.688 56.400 -0.219 0.000 1.050 208 E CB -1.561 28.038 29.700 -0.167 0.000 1.532 208 E HN 0.721 nan 8.360 nan 0.000 0.447 209 T N -2.282 112.213 114.554 -0.100 0.000 3.129 209 T HA 0.083 4.432 4.350 -0.002 0.000 0.251 209 T C 0.043 174.751 174.700 0.014 0.000 1.117 209 T CA 0.323 62.404 62.100 -0.031 0.000 1.034 209 T CB -0.001 68.876 68.868 0.015 0.000 0.968 209 T HN 0.329 nan 8.240 nan 0.000 0.526 210 Y N 0.392 120.577 120.300 -0.192 0.000 2.361 210 Y HA 0.575 5.124 4.550 -0.002 0.000 0.328 210 Y C -1.800 173.930 175.900 -0.284 0.000 1.044 210 Y CA -1.222 56.762 58.100 -0.194 0.000 1.085 210 Y CB 1.833 40.220 38.460 -0.121 0.000 1.194 210 Y HN -0.045 nan 8.280 nan 0.000 0.438 211 V N 5.667 124.969 119.914 -1.019 0.000 2.841 211 V HA 0.402 4.520 4.120 -0.002 0.000 0.310 211 V C -1.156 174.457 176.094 -0.803 0.000 1.090 211 V CA -0.939 60.875 62.300 -0.810 0.000 0.930 211 V CB 2.111 33.364 31.823 -0.949 0.000 1.014 211 V HN 0.753 nan 8.190 nan 0.000 0.425 212 E N 2.938 122.861 120.200 -0.461 0.000 2.165 212 E HA 0.544 4.893 4.350 -0.002 0.000 0.266 212 E C -1.090 175.425 176.600 -0.143 0.000 0.889 212 E CA -0.484 55.746 56.400 -0.283 0.000 0.756 212 E CB 1.619 31.244 29.700 -0.124 0.000 1.131 212 E HN 0.691 nan 8.360 nan 0.000 0.411 213 Q N 2.196 121.931 119.800 -0.108 0.000 2.345 213 Q HA 0.340 4.679 4.340 -0.002 0.000 0.268 213 Q C -1.370 174.660 176.000 0.049 0.000 1.054 213 Q CA -0.933 54.861 55.803 -0.015 0.000 0.835 213 Q CB 2.181 30.907 28.738 -0.021 0.000 1.339 213 Q HN 0.546 nan 8.270 nan 0.000 0.447 214 H N 0.602 119.665 119.070 -0.012 0.000 2.690 214 H HA 0.420 4.975 4.556 -0.002 0.000 0.368 214 H C -1.617 173.715 175.328 0.008 0.000 1.150 214 H CA -0.427 55.614 56.048 -0.011 0.000 1.174 214 H CB 1.633 31.392 29.762 -0.004 0.000 1.684 214 H HN 0.512 nan 8.280 nan 0.000 0.538 215 E N 4.246 124.119 120.200 -0.546 0.000 2.290 215 E HA 0.381 4.730 4.350 -0.002 0.000 0.274 215 E C -1.735 174.653 176.600 -0.353 0.000 0.889 215 E CA -0.889 55.341 56.400 -0.283 0.000 0.760 215 E CB 2.457 32.067 29.700 -0.150 0.000 1.206 215 E HN 0.398 nan 8.360 nan 0.000 0.419 216 V N 2.830 122.677 119.914 -0.112 0.000 2.513 216 V HA 0.901 5.020 4.120 -0.002 0.000 0.299 216 V C -1.282 174.808 176.094 -0.006 0.000 1.035 216 V CA -0.139 62.146 62.300 -0.025 0.000 0.889 216 V CB 1.312 33.185 31.823 0.084 0.000 0.988 216 V HN 0.725 nan 8.190 nan 0.000 0.440 217 A N 6.034 128.857 122.820 0.004 0.000 2.414 217 A HA 0.789 5.108 4.320 -0.002 0.000 0.286 217 A C -1.417 176.165 177.584 -0.002 0.000 1.073 217 A CA -0.444 51.589 52.037 -0.007 0.000 0.727 217 A CB 1.779 20.765 19.000 -0.023 0.000 1.215 217 A HN 1.004 nan 8.150 nan 0.000 0.430 218 V N 1.899 121.804 119.914 -0.014 0.000 2.540 218 V HA 0.755 4.874 4.120 -0.002 0.000 0.302 218 V C 0.628 176.685 176.094 -0.060 0.000 1.035 218 V CA -0.243 62.042 62.300 -0.026 0.000 0.873 218 V CB 1.571 33.395 31.823 0.001 0.000 0.992 218 V HN 1.278 nan 8.190 nan 0.000 0.428 219 A N 5.515 128.250 122.820 -0.142 0.000 2.264 219 A HA 1.027 5.346 4.320 -0.002 0.000 0.304 219 A C -0.028 177.499 177.584 -0.094 0.000 1.100 219 A CA -0.554 51.386 52.037 -0.163 0.000 0.839 219 A CB 0.967 19.647 19.000 -0.534 0.000 1.121 219 A HN 1.075 nan 8.150 nan 0.000 0.496 220 R N -0.292 120.199 120.500 -0.014 0.000 2.709 220 R HA 0.467 4.806 4.340 -0.002 0.000 0.270 220 R C -1.760 174.580 176.300 0.067 0.000 1.038 220 R CA -0.786 55.316 56.100 0.003 0.000 0.872 220 R CB 0.414 30.759 30.300 0.075 0.000 1.259 220 R HN 0.588 nan 8.270 nan 0.000 0.473 221 Y N 0.130 120.543 120.300 0.188 0.000 2.486 221 Y HA 0.455 5.004 4.550 -0.002 0.000 0.356 221 Y C 0.544 176.592 175.900 0.247 0.000 1.330 221 Y CA -0.630 57.619 58.100 0.249 0.000 1.557 221 Y CB 0.835 39.379 38.460 0.139 0.000 1.647 221 Y HN 0.536 nan 8.280 nan 0.000 0.585 222 C N 2.175 121.724 119.300 0.415 0.000 2.347 222 C HA 0.171 4.630 4.460 -0.002 0.000 0.353 222 C C 0.664 175.726 174.990 0.120 0.000 1.273 222 C CA -0.782 58.341 59.018 0.175 0.000 1.861 222 C CB -1.013 26.797 27.740 0.116 0.000 2.420 222 C HN 0.736 nan 8.230 nan 0.000 0.542 223 D N 3.697 124.139 120.400 0.069 0.000 2.323 223 D HA 0.048 4.687 4.640 -0.002 0.000 0.209 223 D C 0.735 177.053 176.300 0.029 0.000 0.973 223 D CA 0.479 54.511 54.000 0.054 0.000 0.874 223 D CB -0.063 40.762 40.800 0.042 0.000 0.930 223 D HN 0.576 nan 8.370 nan 0.000 0.521 224 L N 1.995 123.227 121.223 0.015 0.000 2.483 224 L HA 0.149 4.487 4.340 -0.002 0.000 0.276 224 L C -1.351 175.525 176.870 0.010 0.000 1.213 224 L CA -1.373 53.469 54.840 0.004 0.000 0.843 224 L CB -0.519 41.534 42.059 -0.010 0.000 1.107 224 L HN -0.163 nan 8.230 nan 0.000 0.487 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.102 63.100 0.004 0.000 0.800 225 P CB 0.000 31.701 31.700 0.002 0.000 0.726