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_D 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 PSKL 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 0.000 176.188 176.117 0.118 0.000 1.063 5 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 5 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 6 T N 0.444 115.051 114.554 0.090 0.000 2.927 6 T HA 0.500 4.853 4.350 0.006 0.000 0.286 6 T C 0.911 175.712 174.700 0.168 0.000 1.040 6 T CA -0.424 61.740 62.100 0.106 0.000 1.010 6 T CB 2.582 71.477 68.868 0.044 0.000 1.177 6 T HN 0.519 nan 8.240 nan 0.000 0.546 7 E N 0.776 121.030 120.200 0.089 0.000 2.160 7 E HA -0.101 4.253 4.350 0.006 0.000 0.195 7 E C 0.062 176.733 176.600 0.117 0.000 0.991 7 E CA 1.271 57.733 56.400 0.105 0.000 0.810 7 E CB -0.004 29.711 29.700 0.024 0.000 0.742 7 E HN 0.590 nan 8.360 nan 0.000 0.466 8 N N 0.400 119.146 118.700 0.077 0.000 2.399 8 N HA 0.241 4.984 4.740 0.006 0.000 0.284 8 N C -0.917 174.609 175.510 0.027 0.000 1.025 8 N CA -0.303 52.778 53.050 0.052 0.000 0.885 8 N CB 1.556 40.056 38.487 0.022 0.000 1.339 8 N HN 0.048 nan 8.380 nan 0.000 0.487 9 M N 1.319 120.942 119.600 0.039 0.000 2.591 9 M HA 0.419 4.902 4.480 0.006 0.000 0.306 9 M C -0.482 175.805 176.300 -0.021 0.000 1.190 9 M CA -0.602 54.730 55.300 0.053 0.000 0.889 9 M CB 2.632 35.271 32.600 0.065 0.000 1.728 9 M HN 0.364 nan 8.290 nan 0.000 0.458 10 H N 2.023 121.161 119.070 0.113 0.000 2.693 10 H HA 0.809 5.368 4.556 0.005 0.000 0.348 10 H C -0.694 174.652 175.328 0.031 0.000 1.222 10 H CA -0.545 55.543 56.048 0.067 0.000 1.270 10 H CB 2.338 32.114 29.762 0.023 0.000 1.798 10 H HN 0.629 nan 8.280 nan 0.000 0.592 11 M N 0.168 119.831 119.600 0.104 0.000 2.426 11 M HA 0.483 4.966 4.480 0.006 0.000 0.289 11 M C -2.035 174.207 176.300 -0.097 0.000 1.168 11 M CA -0.892 54.351 55.300 -0.095 0.000 0.933 11 M CB 2.864 35.345 32.600 -0.198 0.000 1.750 11 M HN 0.285 nan 8.290 nan 0.000 0.494 12 K N 2.439 122.746 120.400 -0.156 0.000 2.324 12 K HA 0.852 5.175 4.320 0.006 0.000 0.253 12 K C -1.578 174.980 176.600 -0.069 0.000 0.932 12 K CA -0.729 55.507 56.287 -0.085 0.000 0.799 12 K CB 3.456 35.917 32.500 -0.065 0.000 1.154 12 K HN 0.763 nan 8.250 nan 0.000 0.425 13 L N 1.680 122.926 121.223 0.039 0.000 2.323 13 L HA 0.605 4.948 4.340 0.006 0.000 0.265 13 L C -1.799 175.171 176.870 0.166 0.000 1.012 13 L CA -0.806 54.157 54.840 0.204 0.000 0.820 13 L CB 1.481 43.778 42.059 0.396 0.000 1.334 13 L HN 0.616 nan 8.230 nan 0.000 0.427 14 Y N 3.945 124.338 120.300 0.156 0.000 2.301 14 Y HA 0.476 5.029 4.550 0.005 0.000 0.325 14 Y C -0.861 175.073 175.900 0.057 0.000 1.103 14 Y CA -0.712 57.449 58.100 0.101 0.000 1.182 14 Y CB 1.770 40.267 38.460 0.062 0.000 1.139 14 Y HN 0.559 nan 8.280 nan 0.000 0.443 15 M N 4.508 124.297 119.600 0.315 0.000 2.535 15 M HA 0.589 5.073 4.480 0.006 0.000 0.314 15 M C -1.504 174.819 176.300 0.039 0.000 1.153 15 M CA -0.333 55.038 55.300 0.117 0.000 0.924 15 M CB 2.313 34.963 32.600 0.084 0.000 1.710 15 M HN 0.750 nan 8.290 nan 0.000 0.451 16 E N 2.917 123.027 120.200 -0.150 0.000 2.372 16 E HA 0.729 5.082 4.350 0.006 0.000 0.279 16 E C -1.571 174.687 176.600 -0.571 0.000 0.946 16 E CA -0.591 55.587 56.400 -0.369 0.000 0.769 16 E CB 2.455 32.037 29.700 -0.198 0.000 1.230 16 E HN 0.947 nan 8.360 nan 0.000 0.442 17 G N 0.943 109.132 108.800 -1.018 0.000 2.341 17 G HA2 0.391 4.355 3.960 0.006 0.000 0.299 17 G HA3 0.391 4.355 3.960 0.006 0.000 0.299 17 G C -1.405 173.097 174.900 -0.664 0.000 1.274 17 G CA -0.352 44.322 45.100 -0.710 0.000 0.853 17 G HN 0.416 nan 8.290 nan 0.000 0.493 18 T N -0.090 114.367 114.554 -0.161 0.000 2.928 18 T HA 0.566 4.920 4.350 0.006 0.000 0.296 18 T C -1.131 173.672 174.700 0.171 0.000 1.000 18 T CA -0.247 61.910 62.100 0.094 0.000 0.989 18 T CB 1.746 70.667 68.868 0.089 0.000 1.005 18 T HN 0.702 nan 8.240 nan 0.000 0.442 19 V N 4.973 125.025 119.914 0.230 0.000 2.349 19 V HA 0.395 4.518 4.120 0.006 0.000 0.284 19 V C -0.074 176.062 176.094 0.071 0.000 1.014 19 V CA -0.913 61.362 62.300 -0.043 0.000 0.826 19 V CB 1.014 32.412 31.823 -0.708 0.000 1.009 19 V HN 1.021 nan 8.190 nan 0.000 0.431 20 N N 4.686 123.451 118.700 0.107 0.000 2.727 20 N HA -0.189 4.555 4.740 0.006 0.000 0.251 20 N C 0.614 176.227 175.510 0.171 0.000 1.040 20 N CA 0.915 54.051 53.050 0.144 0.000 0.712 20 N CB -1.137 37.432 38.487 0.137 0.000 0.912 20 N HN 0.814 nan 8.380 nan 0.000 0.545 21 N N -1.011 117.783 118.700 0.155 0.000 2.708 21 N HA -0.278 4.465 4.740 0.006 0.000 0.251 21 N C -1.084 174.539 175.510 0.188 0.000 1.123 21 N CA 1.058 54.194 53.050 0.145 0.000 0.739 21 N CB -0.896 37.653 38.487 0.103 0.000 1.113 21 N HN 0.653 nan 8.380 nan 0.000 0.561 22 H N 0.770 119.959 119.070 0.199 0.000 2.673 22 H HA 0.130 4.689 4.556 0.004 0.000 0.293 22 H C -0.289 175.262 175.328 0.372 0.000 1.065 22 H CA -0.255 55.955 56.048 0.270 0.000 1.236 22 H CB 0.356 30.298 29.762 0.299 0.000 1.389 22 H HN 0.204 nan 8.280 nan 0.000 0.481 23 H N 6.173 125.364 119.070 0.201 0.000 2.652 23 H HA 0.156 4.715 4.556 0.005 0.000 0.349 23 H C -0.804 174.755 175.328 0.384 0.000 1.099 23 H CA 0.257 56.423 56.048 0.196 0.000 1.417 23 H CB 0.414 30.201 29.762 0.041 0.000 1.457 23 H HN 0.546 nan 8.280 nan 0.000 0.568 24 F N 1.221 120.993 119.950 -0.297 0.000 2.779 24 F HA 0.640 5.169 4.527 0.004 0.000 0.316 24 F C -1.885 173.839 175.800 -0.125 0.000 1.164 24 F CA -1.133 56.850 58.000 -0.027 0.000 0.924 24 F CB 1.454 40.542 39.000 0.146 0.000 1.348 24 F HN 0.318 nan 8.300 nan 0.000 0.467 25 K N 0.982 121.551 120.400 0.281 0.000 2.527 25 K HA 0.735 5.058 4.320 0.006 0.000 0.260 25 K C -2.023 174.794 176.600 0.361 0.000 0.937 25 K CA -0.645 55.760 56.287 0.197 0.000 0.826 25 K CB 2.458 35.060 32.500 0.171 0.000 1.359 25 K HN 0.894 nan 8.250 nan 0.000 0.434 26 C N 0.490 119.999 119.300 0.347 0.000 3.090 26 C HA 0.735 5.199 4.460 0.006 0.000 0.305 26 C C -0.248 174.916 174.990 0.290 0.000 1.292 26 C CA -0.636 58.605 59.018 0.372 0.000 1.482 26 C CB 1.924 30.001 27.740 0.562 0.000 1.897 26 C HN 0.975 nan 8.230 nan 0.000 0.469 27 T N -0.854 113.832 114.554 0.221 0.000 2.865 27 T HA 0.946 5.300 4.350 0.006 0.000 0.294 27 T C -0.730 174.058 174.700 0.146 0.000 1.119 27 T CA -0.282 61.880 62.100 0.103 0.000 1.007 27 T CB 1.747 70.578 68.868 -0.062 0.000 1.225 27 T HN 1.635 nan 8.240 nan 0.000 0.515 28 S N -0.387 115.374 115.700 0.101 0.000 2.595 28 S HA 0.670 5.143 4.470 0.006 0.000 0.270 28 S C -1.939 172.688 174.600 0.046 0.000 1.145 28 S CA -1.033 57.213 58.200 0.077 0.000 0.825 28 S CB 1.788 65.060 63.200 0.119 0.000 1.107 28 S HN 0.970 nan 8.310 nan 0.000 0.461 29 E N -0.211 120.005 120.200 0.027 0.000 2.393 29 E HA 0.760 5.113 4.350 0.006 0.000 0.273 29 E C -0.318 176.298 176.600 0.027 0.000 0.918 29 E CA -1.415 55.001 56.400 0.026 0.000 0.773 29 E CB 2.274 31.990 29.700 0.026 0.000 1.275 29 E HN 1.077 nan 8.360 nan 0.000 0.451 30 G N 0.831 109.653 108.800 0.037 0.000 2.495 30 G HA2 0.456 4.419 3.960 0.006 0.000 0.294 30 G HA3 0.456 4.419 3.960 0.006 0.000 0.294 30 G C -1.695 173.208 174.900 0.004 0.000 1.397 30 G CA -0.667 44.438 45.100 0.008 0.000 0.790 30 G HN 0.471 nan 8.290 nan 0.000 0.486 31 E N -0.779 119.371 120.200 -0.084 0.000 2.429 31 E HA 0.796 5.150 4.350 0.006 0.000 0.276 31 E C -0.334 176.166 176.600 -0.166 0.000 0.953 31 E CA -0.569 55.721 56.400 -0.183 0.000 0.787 31 E CB 1.726 31.228 29.700 -0.331 0.000 1.307 31 E HN 1.709 nan 8.360 nan 0.000 0.458 32 G N 0.351 109.139 108.800 -0.020 0.000 2.550 32 G HA2 0.487 4.450 3.960 0.006 0.000 0.293 32 G HA3 0.487 4.450 3.960 0.006 0.000 0.293 32 G C -1.561 173.560 174.900 0.368 0.000 1.402 32 G CA -0.960 44.201 45.100 0.103 0.000 0.784 32 G HN 0.276 nan 8.290 nan 0.000 0.482 33 K N 1.515 122.119 120.400 0.339 0.000 2.419 33 K HA 0.349 4.672 4.320 0.006 0.000 0.244 33 K C -1.833 174.921 176.600 0.257 0.000 1.045 33 K CA -1.781 54.665 56.287 0.265 0.000 1.004 33 K CB 2.438 35.048 32.500 0.183 0.000 1.376 33 K HN 0.063 nan 8.250 nan 0.000 0.460 34 P HA -0.203 nan 4.420 nan 0.000 0.217 34 P C 0.223 177.369 177.300 -0.257 0.000 1.148 34 P CA 1.407 64.279 63.100 -0.379 0.000 0.834 34 P CB 0.106 31.397 31.700 -0.682 0.000 0.783 35 Y N -1.133 119.173 120.300 0.011 0.000 2.500 35 Y HA 0.098 4.652 4.550 0.006 0.000 0.270 35 Y C 1.822 177.758 175.900 0.060 0.000 1.134 35 Y CA 0.527 58.649 58.100 0.036 0.000 1.293 35 Y CB -0.303 38.170 38.460 0.020 0.000 1.063 35 Y HN 0.041 nan 8.280 nan 0.000 0.534 36 E N -0.816 119.501 120.200 0.194 0.000 2.481 36 E HA 0.191 4.544 4.350 0.006 0.000 0.198 36 E C 1.494 178.166 176.600 0.121 0.000 1.027 36 E CA 0.394 56.881 56.400 0.144 0.000 0.900 36 E CB 0.416 30.197 29.700 0.135 0.000 0.993 36 E HN 0.424 nan 8.360 nan 0.000 0.482 37 G N 2.617 111.494 108.800 0.128 0.000 2.166 37 G HA2 -0.342 3.621 3.960 0.006 0.000 0.260 37 G HA3 -0.342 3.621 3.960 0.006 0.000 0.260 37 G C 0.553 175.518 174.900 0.108 0.000 0.986 37 G CA 1.006 46.179 45.100 0.121 0.000 0.683 37 G HN 0.396 nan 8.290 nan 0.000 0.527 38 T N -2.055 112.574 114.554 0.125 0.000 2.922 38 T HA 0.692 5.045 4.350 0.006 0.000 0.285 38 T C -0.314 174.362 174.700 -0.040 0.000 1.005 38 T CA 0.376 62.489 62.100 0.021 0.000 1.061 38 T CB 1.972 70.916 68.868 0.127 0.000 1.007 38 T HN 1.399 nan 8.240 nan 0.000 0.502 39 Q N 0.127 119.742 119.800 -0.309 0.000 2.527 39 Q HA 0.571 4.914 4.340 0.006 0.000 0.280 39 Q C -1.801 174.016 176.000 -0.305 0.000 0.977 39 Q CA -1.082 54.495 55.803 -0.376 0.000 0.837 39 Q CB 1.410 29.744 28.738 -0.674 0.000 1.454 39 Q HN 0.606 nan 8.270 nan 0.000 0.387 40 T N 1.870 116.323 114.554 -0.169 0.000 2.886 40 T HA 0.701 5.054 4.350 0.006 0.000 0.292 40 T C -1.217 173.437 174.700 -0.077 0.000 1.012 40 T CA -0.583 61.493 62.100 -0.039 0.000 0.982 40 T CB 1.401 70.302 68.868 0.054 0.000 1.018 40 T HN 0.642 nan 8.240 nan 0.000 0.451 41 M N 2.639 122.200 119.600 -0.064 0.000 2.263 41 M HA 0.506 4.990 4.480 0.006 0.000 0.295 41 M C -1.368 174.854 176.300 -0.130 0.000 1.028 41 M CA -0.423 54.832 55.300 -0.076 0.000 0.921 41 M CB 1.650 34.212 32.600 -0.064 0.000 1.601 41 M HN 0.416 nan 8.290 nan 0.000 0.440 42 R N 5.088 125.522 120.500 -0.111 0.000 2.310 42 R HA 0.730 5.074 4.340 0.006 0.000 0.324 42 R C -1.244 174.926 176.300 -0.217 0.000 0.955 42 R CA -0.350 55.638 56.100 -0.187 0.000 0.830 42 R CB 1.043 31.334 30.300 -0.014 0.000 1.154 42 R HN 0.676 nan 8.270 nan 0.000 0.458 43 I N 2.461 122.771 120.570 -0.434 0.000 2.530 43 I HA 0.409 4.582 4.170 0.006 0.000 0.297 43 I C -0.276 175.704 176.117 -0.228 0.000 1.011 43 I CA -0.868 60.255 61.300 -0.295 0.000 1.107 43 I CB 1.953 39.684 38.000 -0.447 0.000 1.285 43 I HN 0.319 nan 8.210 nan 0.000 0.436 44 K N 4.390 124.798 120.400 0.013 0.000 2.378 44 K HA 0.558 4.881 4.320 0.006 0.000 0.252 44 K C -1.308 175.386 176.600 0.157 0.000 0.931 44 K CA -0.860 55.486 56.287 0.099 0.000 0.794 44 K CB 2.858 35.447 32.500 0.148 0.000 1.181 44 K HN 0.220 nan 8.250 nan 0.000 0.425 45 V N 3.613 123.615 119.914 0.148 0.000 2.356 45 V HA -0.004 4.119 4.120 0.006 0.000 0.258 45 V C 1.048 177.243 176.094 0.168 0.000 1.065 45 V CA -0.223 62.195 62.300 0.196 0.000 0.935 45 V CB 0.597 32.512 31.823 0.154 0.000 1.061 45 V HN 0.738 nan 8.190 nan 0.000 0.484 46 V N 1.169 121.195 119.914 0.186 0.000 3.649 46 V HA 0.419 4.542 4.120 0.006 0.000 0.275 46 V C 0.529 176.721 176.094 0.163 0.000 1.281 46 V CA 0.610 63.001 62.300 0.152 0.000 1.143 46 V CB -0.435 31.471 31.823 0.138 0.000 0.892 46 V HN 0.819 nan 8.190 nan 0.000 0.441 47 E N -0.753 119.571 120.200 0.205 0.000 2.378 47 E HA 0.500 4.854 4.350 0.006 0.000 0.283 47 E C 0.425 177.193 176.600 0.279 0.000 0.979 47 E CA -0.126 56.407 56.400 0.222 0.000 0.795 47 E CB 1.789 31.636 29.700 0.245 0.000 1.221 47 E HN 0.329 nan 8.360 nan 0.000 0.428 48 G N 1.765 110.722 108.800 0.263 0.000 2.179 48 G HA2 -0.243 3.720 3.960 0.006 0.000 0.260 48 G HA3 -0.243 3.720 3.960 0.006 0.000 0.260 48 G C 0.442 175.486 174.900 0.240 0.000 0.977 48 G CA -0.023 45.276 45.100 0.331 0.000 0.641 48 G HN 0.695 nan 8.290 nan 0.000 0.533 49 G N 0.521 109.413 108.800 0.153 0.000 2.415 49 G HA2 0.614 4.577 3.960 0.006 0.000 0.269 49 G HA3 0.614 4.577 3.960 0.006 0.000 0.269 49 G C -1.532 173.398 174.900 0.050 0.000 1.209 49 G CA -0.397 44.743 45.100 0.067 0.000 0.835 49 G HN 0.299 nan 8.290 nan 0.000 0.534 50 P HA 0.309 nan 4.420 nan 0.000 0.278 50 P C -0.072 177.131 177.300 -0.162 0.000 1.238 50 P CA -0.623 62.436 63.100 -0.069 0.000 0.794 50 P CB 1.020 32.676 31.700 -0.073 0.000 0.955 51 L N 4.258 125.295 121.223 -0.311 0.000 2.453 51 L HA 0.146 4.489 4.340 0.006 0.000 0.272 51 L C -1.298 175.199 176.870 -0.622 0.000 1.182 51 L CA -1.397 53.048 54.840 -0.659 0.000 0.858 51 L CB 0.203 41.584 42.059 -1.130 0.000 1.120 51 L HN 0.311 nan 8.230 nan 0.000 0.474 52 P HA -0.019 nan 4.420 nan 0.000 0.242 52 P C -0.632 176.538 177.300 -0.217 0.000 1.197 52 P CA 0.657 63.549 63.100 -0.347 0.000 0.765 52 P CB -0.067 31.450 31.700 -0.305 0.000 0.936 53 F N -2.592 117.210 119.950 -0.246 0.000 2.588 53 F HA 0.818 5.350 4.527 0.008 0.000 0.314 53 F C -0.205 175.483 175.800 -0.187 0.000 1.069 53 F CA -2.841 55.017 58.000 -0.237 0.000 0.931 53 F CB 0.385 39.183 39.000 -0.337 0.000 1.260 53 F HN -0.273 nan 8.300 nan 0.000 0.465 54 A N 1.944 124.822 122.820 0.096 0.000 2.567 54 A HA 0.085 4.409 4.320 0.006 0.000 0.240 54 A C 0.439 178.132 177.584 0.182 0.000 1.053 54 A CA -0.037 52.039 52.037 0.065 0.000 0.755 54 A CB -0.559 18.448 19.000 0.013 0.000 0.978 54 A HN 0.997 nan 8.150 nan 0.000 0.507 55 F N 1.195 121.136 119.950 -0.014 0.000 2.502 55 F HA -0.068 4.463 4.527 0.007 0.000 0.298 55 F C 1.445 177.348 175.800 0.172 0.000 1.111 55 F CA 1.559 59.584 58.000 0.042 0.000 1.445 55 F CB 0.187 39.162 39.000 -0.042 0.000 1.081 55 F HN 0.700 nan 8.300 nan 0.000 0.558 56 D N 1.062 121.616 120.400 0.258 0.000 2.218 56 D HA -0.178 4.465 4.640 0.006 0.000 0.204 56 D C 2.309 178.907 176.300 0.496 0.000 0.976 56 D CA 1.668 55.870 54.000 0.338 0.000 0.853 56 D CB -0.326 40.508 40.800 0.056 0.000 0.939 56 D HN 0.580 nan 8.370 nan 0.000 0.481 57 I N -2.074 118.665 120.570 0.281 0.000 3.001 57 I HA -0.093 4.080 4.170 0.006 0.000 0.268 57 I C 1.650 177.857 176.117 0.149 0.000 1.267 57 I CA 0.800 62.285 61.300 0.308 0.000 1.472 57 I CB -0.234 37.781 38.000 0.024 0.000 1.089 57 I HN -0.121 nan 8.210 nan 0.000 0.468 58 L N 0.797 122.011 121.223 -0.014 0.000 2.554 58 L HA 0.334 4.677 4.340 0.006 0.000 0.225 58 L C 2.859 179.784 176.870 0.093 0.000 1.104 58 L CA 0.436 55.231 54.840 -0.075 0.000 0.866 58 L CB -0.495 41.403 42.059 -0.268 0.000 1.047 58 L HN 0.240 nan 8.230 nan 0.000 0.468 59 A N 1.452 124.387 122.820 0.193 0.000 1.870 59 A HA -0.326 3.997 4.320 0.006 0.000 0.219 59 A C 2.433 180.147 177.584 0.217 0.000 1.224 59 A CA 2.976 55.206 52.037 0.322 0.000 0.650 59 A CB -1.305 17.907 19.000 0.353 0.000 0.836 59 A HN 0.497 nan 8.150 nan 0.000 0.454 60 T N -2.987 111.559 114.554 -0.014 0.000 2.996 60 T HA -0.046 4.307 4.350 0.006 0.000 0.271 60 T C 1.514 176.181 174.700 -0.054 0.000 1.126 60 T CA 1.681 63.707 62.100 -0.124 0.000 1.103 60 T CB -0.445 68.242 68.868 -0.301 0.000 0.870 60 T HN 0.256 nan 8.240 nan 0.000 0.528 61 S N 0.241 115.961 115.700 0.032 0.000 2.593 61 S HA 0.365 4.838 4.470 0.006 0.000 0.217 61 S C 0.051 174.649 174.600 -0.003 0.000 0.966 61 S CA -0.348 57.911 58.200 0.097 0.000 0.914 61 S CB -0.276 62.919 63.200 -0.007 0.000 0.776 61 S HN 0.524 nan 8.310 nan 0.000 0.523 67 K N 0.702 121.151 120.400 0.083 0.000 2.442 67 K HA 0.035 4.358 4.320 0.006 0.000 0.198 67 K C 1.575 178.031 176.600 -0.240 0.000 1.042 67 K CA 1.184 57.240 56.287 -0.384 0.000 0.958 67 K CB -0.659 31.147 32.500 -1.157 0.000 0.766 67 K HN 0.613 nan 8.250 nan 0.000 0.474 68 T N 0.248 114.934 114.554 0.219 0.000 2.995 68 T HA 0.001 4.355 4.350 0.006 0.000 0.269 68 T C 0.613 175.230 174.700 -0.139 0.000 1.091 68 T CA 0.515 62.704 62.100 0.148 0.000 1.128 68 T CB -0.169 68.843 68.868 0.240 0.000 0.891 68 T HN 0.037 nan 8.240 nan 0.000 0.492 69 F N 1.908 121.883 119.950 0.042 0.000 2.759 69 F HA 0.465 4.995 4.527 0.006 0.000 0.322 69 F C 0.063 175.852 175.800 -0.018 0.000 1.199 69 F CA -0.994 57.007 58.000 0.002 0.000 1.272 69 F CB -0.453 38.556 39.000 0.015 0.000 1.467 69 F HN 0.030 nan 8.300 nan 0.000 0.561 70 I N 0.885 121.510 120.570 0.093 0.000 2.418 70 I HA 0.181 4.354 4.170 0.006 0.000 0.287 70 I C -0.032 176.164 176.117 0.131 0.000 1.008 70 I CA -1.039 60.316 61.300 0.092 0.000 1.104 70 I CB 1.330 39.395 38.000 0.109 0.000 1.264 70 I HN 0.042 nan 8.210 nan 0.000 0.438 71 N N 5.433 124.170 118.700 0.062 0.000 2.423 71 N HA -0.040 4.704 4.740 0.006 0.000 0.275 71 N C -0.508 175.012 175.510 0.017 0.000 1.283 71 N CA 0.335 53.429 53.050 0.074 0.000 0.932 71 N CB 0.050 38.574 38.487 0.061 0.000 1.185 71 N HN 0.388 nan 8.380 nan 0.000 0.483 72 H N 1.523 120.594 119.070 0.002 0.000 2.788 72 H HA 0.176 4.736 4.556 0.005 0.000 0.254 72 H C 0.629 175.952 175.328 -0.009 0.000 1.541 72 H CA -0.373 55.654 56.048 -0.036 0.000 1.295 72 H CB 0.025 29.740 29.762 -0.077 0.000 1.592 72 H HN 0.475 nan 8.280 nan 0.000 0.545 73 T N -0.920 113.663 114.554 0.049 0.000 2.885 73 T HA -0.010 4.344 4.350 0.006 0.000 0.356 73 T C 0.813 175.536 174.700 0.038 0.000 1.137 73 T CA -0.885 61.245 62.100 0.051 0.000 1.014 73 T CB 0.391 69.282 68.868 0.038 0.000 1.410 73 T HN 0.672 nan 8.240 nan 0.000 0.532 74 Q N -0.106 119.726 119.800 0.055 0.000 2.437 74 Q HA -0.199 4.145 4.340 0.006 0.000 0.274 74 Q C 0.931 176.990 176.000 0.099 0.000 1.165 74 Q CA 0.432 56.286 55.803 0.085 0.000 0.925 74 Q CB -2.141 26.667 28.738 0.118 0.000 1.327 74 Q HN 1.340 nan 8.270 nan 0.000 0.505 75 G N 0.758 109.603 108.800 0.074 0.000 2.451 75 G HA2 -0.283 3.680 3.960 0.006 0.000 0.296 75 G HA3 -0.283 3.680 3.960 0.006 0.000 0.296 75 G C 0.230 175.174 174.900 0.073 0.000 0.922 75 G CA 0.755 45.896 45.100 0.069 0.000 1.074 75 G HN 0.568 nan 8.290 nan 0.000 0.509 76 I N 0.660 121.239 120.570 0.016 0.000 2.496 76 I HA 0.160 4.334 4.170 0.006 0.000 0.285 76 I C -1.699 174.362 176.117 -0.095 0.000 1.080 76 I CA -2.077 59.156 61.300 -0.113 0.000 1.404 76 I CB 0.965 38.691 38.000 -0.457 0.000 1.403 76 I HN -0.054 nan 8.210 nan 0.000 0.539 77 P HA -0.010 nan 4.420 nan 0.000 0.266 77 P C -0.654 176.507 177.300 -0.231 0.000 1.215 77 P CA -0.075 62.957 63.100 -0.113 0.000 0.763 77 P CB 0.335 31.999 31.700 -0.060 0.000 0.806 78 D N 3.227 123.444 120.400 -0.304 0.000 2.422 78 D HA 0.017 4.660 4.640 0.006 0.000 0.227 78 D C 0.667 176.746 176.300 -0.369 0.000 1.190 78 D CA -0.326 53.328 54.000 -0.577 0.000 0.905 78 D CB -0.098 40.380 40.800 -0.537 0.000 1.034 78 D HN 0.271 nan 8.370 nan 0.000 0.507 79 F N 3.355 122.945 119.950 -0.601 0.000 2.333 79 F HA -0.138 4.393 4.527 0.006 0.000 0.300 79 F C 0.843 176.179 175.800 -0.774 0.000 1.083 79 F CA 1.285 58.874 58.000 -0.685 0.000 1.395 79 F CB 0.035 38.524 39.000 -0.851 0.000 1.056 79 F HN 0.263 nan 8.300 nan 0.000 0.529 80 F N 0.321 120.117 119.950 -0.256 0.000 2.262 80 F HA 0.094 4.625 4.527 0.006 0.000 0.292 80 F C 2.194 177.957 175.800 -0.062 0.000 1.081 80 F CA 0.651 58.427 58.000 -0.374 0.000 1.355 80 F CB -0.597 38.183 39.000 -0.367 0.000 1.069 80 F HN -0.309 nan 8.300 nan 0.000 0.506 81 K N 0.275 120.747 120.400 0.120 0.000 2.217 81 K HA -0.135 4.188 4.320 0.006 0.000 0.202 81 K C 1.913 178.611 176.600 0.163 0.000 1.051 81 K CA 0.990 57.398 56.287 0.201 0.000 0.952 81 K CB -0.255 32.238 32.500 -0.012 0.000 0.736 81 K HN 0.368 nan 8.250 nan 0.000 0.453 82 Q N 0.222 119.991 119.800 -0.053 0.000 2.224 82 Q HA -0.039 4.304 4.340 0.006 0.000 0.203 82 Q C 1.783 177.695 176.000 -0.146 0.000 0.970 82 Q CA 0.965 56.708 55.803 -0.099 0.000 0.865 82 Q CB 0.151 28.775 28.738 -0.191 0.000 0.922 82 Q HN 0.168 nan 8.270 nan 0.000 0.445 83 S N 0.186 115.711 115.700 -0.292 0.000 2.507 83 S HA -0.030 4.443 4.470 0.006 0.000 0.235 83 S C 0.166 174.563 174.600 -0.339 0.000 0.988 83 S CA 0.483 58.449 58.200 -0.391 0.000 0.944 83 S CB -0.091 62.834 63.200 -0.457 0.000 0.762 83 S HN 0.164 nan 8.310 nan 0.000 0.526 84 F N 1.390 121.350 119.950 0.017 0.000 2.371 84 F HA 0.313 4.843 4.527 0.005 0.000 0.329 84 F C -1.502 174.302 175.800 0.006 0.000 1.107 84 F CA -2.272 55.745 58.000 0.029 0.000 1.137 84 F CB 0.457 39.485 39.000 0.046 0.000 1.214 84 F HN -0.101 nan 8.300 nan 0.000 0.536 85 P HA 0.046 nan 4.420 nan 0.000 0.255 85 P C 0.551 177.978 177.300 0.212 0.000 1.248 85 P CA 0.542 63.823 63.100 0.302 0.000 0.807 85 P CB 0.198 31.993 31.700 0.159 0.000 1.150 86 E N 0.283 120.516 120.200 0.056 0.000 2.153 86 E HA 0.126 4.480 4.350 0.006 0.000 0.194 86 E C 1.360 177.911 176.600 -0.081 0.000 0.988 86 E CA 1.220 57.612 56.400 -0.014 0.000 0.811 86 E CB -0.718 28.954 29.700 -0.047 0.000 0.746 86 E HN 0.260 nan 8.360 nan 0.000 0.466 87 G N -0.339 108.285 108.800 -0.294 0.000 2.725 87 G HA2 -0.097 3.866 3.960 0.006 0.000 0.220 87 G HA3 -0.097 3.866 3.960 0.006 0.000 0.220 87 G C -0.425 174.303 174.900 -0.287 0.000 1.357 87 G CA -0.394 44.381 45.100 -0.542 0.000 0.866 87 G HN 0.348 nan 8.290 nan 0.000 0.548 88 F N -2.382 117.457 119.950 -0.184 0.000 2.685 88 F HA 0.901 5.431 4.527 0.005 0.000 0.315 88 F C 0.106 175.951 175.800 0.075 0.000 1.126 88 F CA -0.413 57.573 58.000 -0.025 0.000 0.950 88 F CB 1.414 40.460 39.000 0.076 0.000 1.360 88 F HN 1.203 nan 8.300 nan 0.000 0.469 89 T N -1.143 113.630 114.554 0.365 0.000 2.924 89 T HA 0.729 5.082 4.350 0.006 0.000 0.291 89 T C -1.351 173.605 174.700 0.427 0.000 1.045 89 T CA -0.619 61.597 62.100 0.193 0.000 1.015 89 T CB 2.081 70.976 68.868 0.046 0.000 1.103 89 T HN 1.150 nan 8.240 nan 0.000 0.496 90 W N 0.218 121.637 121.300 0.197 0.000 3.031 90 W HA 0.822 5.483 4.660 0.003 0.000 0.337 90 W C -1.451 175.035 176.519 -0.055 0.000 1.187 90 W CA -1.040 56.343 57.345 0.062 0.000 1.166 90 W CB 1.091 30.595 29.460 0.073 0.000 1.437 90 W HN 0.708 nan 8.180 nan 0.000 0.551 91 E N 1.349 121.713 120.200 0.273 0.000 2.343 91 E HA 0.633 4.986 4.350 0.006 0.000 0.270 91 E C -1.299 175.397 176.600 0.159 0.000 0.895 91 E CA -1.051 55.465 56.400 0.194 0.000 0.767 91 E CB 3.403 33.128 29.700 0.042 0.000 1.248 91 E HN 0.413 nan 8.360 nan 0.000 0.440 92 R N 1.326 121.919 120.500 0.156 0.000 2.561 92 R HA 0.541 4.884 4.340 0.006 0.000 0.266 92 R C -2.119 174.201 176.300 0.033 0.000 1.091 92 R CA -0.678 55.445 56.100 0.039 0.000 0.927 92 R CB 1.851 32.151 30.300 -0.002 0.000 1.240 92 R HN 0.380 nan 8.270 nan 0.000 0.449 93 V N 3.760 123.665 119.914 -0.015 0.000 2.409 93 V HA 0.557 4.680 4.120 0.006 0.000 0.291 93 V C -1.116 174.956 176.094 -0.037 0.000 1.020 93 V CA -0.037 62.260 62.300 -0.006 0.000 0.848 93 V CB 1.930 33.746 31.823 -0.011 0.000 0.990 93 V HN 0.865 nan 8.190 nan 0.000 0.430 94 T N 5.218 119.760 114.554 -0.020 0.000 2.771 94 T HA 0.478 4.831 4.350 0.006 0.000 0.281 94 T C -0.198 174.448 174.700 -0.090 0.000 0.982 94 T CA -0.167 61.880 62.100 -0.087 0.000 0.978 94 T CB 1.138 69.961 68.868 -0.075 0.000 0.930 94 T HN 0.782 nan 8.240 nan 0.000 0.447 95 T N 3.965 118.412 114.554 -0.178 0.000 2.809 95 T HA 0.374 4.727 4.350 0.006 0.000 0.296 95 T C -0.596 173.975 174.700 -0.214 0.000 1.015 95 T CA -0.500 61.524 62.100 -0.127 0.000 0.954 95 T CB 0.059 68.879 68.868 -0.081 0.000 0.950 95 T HN 0.385 nan 8.240 nan 0.000 0.450 96 Y N 1.699 121.971 120.300 -0.048 0.000 2.359 96 Y HA 0.118 4.669 4.550 0.002 0.000 0.330 96 Y C 1.804 177.688 175.900 -0.027 0.000 1.143 96 Y CA -0.380 57.717 58.100 -0.006 0.000 1.318 96 Y CB 0.563 39.011 38.460 -0.021 0.000 1.234 96 Y HN 0.683 nan 8.280 nan 0.000 0.522 97 E N 1.023 121.295 120.200 0.119 0.000 2.472 97 E HA -0.166 4.188 4.350 0.006 0.000 0.200 97 E C 0.634 177.272 176.600 0.062 0.000 1.046 97 E CA 0.928 57.367 56.400 0.065 0.000 0.871 97 E CB 0.079 29.813 29.700 0.056 0.000 0.806 97 E HN 0.701 nan 8.360 nan 0.000 0.533 98 D N -1.432 119.021 120.400 0.088 0.000 2.369 98 D HA 0.046 4.689 4.640 0.006 0.000 0.211 98 D C 1.276 177.576 176.300 -0.000 0.000 1.077 98 D CA 0.732 54.760 54.000 0.047 0.000 0.842 98 D CB 0.728 41.565 40.800 0.061 0.000 0.947 98 D HN 0.158 nan 8.370 nan 0.000 0.509 99 G N -0.372 108.411 108.800 -0.029 0.000 2.699 99 G HA2 -0.104 3.859 3.960 0.006 0.000 0.198 99 G HA3 -0.104 3.859 3.960 0.006 0.000 0.198 99 G C 0.768 175.529 174.900 -0.231 0.000 1.033 99 G CA -0.111 44.934 45.100 -0.092 0.000 0.728 99 G HN 0.670 nan 8.290 nan 0.000 0.484 100 G N 0.202 108.721 108.800 -0.470 0.000 2.321 100 G HA2 0.504 4.467 3.960 0.006 0.000 0.237 100 G HA3 0.504 4.467 3.960 0.006 0.000 0.237 100 G C -0.255 174.222 174.900 -0.705 0.000 1.282 100 G CA 0.864 45.191 45.100 -1.287 0.000 0.886 100 G HN 1.144 nan 8.290 nan 0.000 0.528 101 V N 3.340 122.918 119.914 -0.560 0.000 2.531 101 V HA 0.440 4.563 4.120 0.006 0.000 0.301 101 V C -0.287 175.869 176.094 0.105 0.000 1.034 101 V CA -0.672 61.564 62.300 -0.107 0.000 0.865 101 V CB 1.765 33.552 31.823 -0.060 0.000 0.995 101 V HN 0.679 nan 8.190 nan 0.000 0.424 102 L N 5.394 126.751 121.223 0.222 0.000 2.345 102 L HA 0.637 4.980 4.340 0.006 0.000 0.274 102 L C 0.403 177.357 176.870 0.139 0.000 0.999 102 L CA 0.078 55.070 54.840 0.253 0.000 0.849 102 L CB 1.838 44.118 42.059 0.369 0.000 1.220 102 L HN 0.867 nan 8.230 nan 0.000 0.422 103 T N 1.967 116.581 114.554 0.099 0.000 2.845 103 T HA 0.838 5.192 4.350 0.006 0.000 0.288 103 T C -0.124 174.621 174.700 0.074 0.000 0.980 103 T CA -0.352 61.790 62.100 0.070 0.000 1.071 103 T CB 1.634 70.527 68.868 0.040 0.000 0.941 103 T HN 0.728 nan 8.240 nan 0.000 0.487 104 A N 3.036 125.918 122.820 0.104 0.000 2.359 104 A HA 0.757 5.080 4.320 0.006 0.000 0.303 104 A C 0.193 177.787 177.584 0.016 0.000 1.066 104 A CA -0.958 51.138 52.037 0.098 0.000 0.730 104 A CB 1.353 20.519 19.000 0.276 0.000 1.211 104 A HN 1.194 nan 8.150 nan 0.000 0.439 105 T N 0.102 114.560 114.554 -0.159 0.000 2.807 105 T HA 0.725 5.078 4.350 0.006 0.000 0.279 105 T C -0.649 173.744 174.700 -0.512 0.000 0.993 105 T CA -0.675 61.262 62.100 -0.272 0.000 0.970 105 T CB 1.714 70.487 68.868 -0.157 0.000 0.950 105 T HN 0.686 nan 8.240 nan 0.000 0.441 106 Q N 1.734 121.067 119.800 -0.779 0.000 2.359 106 Q HA 0.386 4.729 4.340 0.006 0.000 0.274 106 Q C -2.023 173.623 176.000 -0.590 0.000 1.074 106 Q CA -0.493 54.750 55.803 -0.933 0.000 0.810 106 Q CB 2.842 30.354 28.738 -2.043 0.000 1.342 106 Q HN 0.962 nan 8.270 nan 0.000 0.427 107 D N 0.662 120.839 120.400 -0.371 0.000 2.362 107 D HA 0.471 5.114 4.640 0.006 0.000 0.247 107 D C -1.387 174.809 176.300 -0.173 0.000 1.050 107 D CA -0.067 53.795 54.000 -0.230 0.000 0.839 107 D CB 1.537 42.255 40.800 -0.137 0.000 1.283 107 D HN 0.269 nan 8.370 nan 0.000 0.477 108 T N 2.424 116.828 114.554 -0.250 0.000 2.815 108 T HA 0.566 4.919 4.350 0.006 0.000 0.289 108 T C -0.883 173.751 174.700 -0.109 0.000 1.000 108 T CA -0.765 61.230 62.100 -0.175 0.000 0.958 108 T CB 1.072 69.576 68.868 -0.606 0.000 0.944 108 T HN 0.411 nan 8.240 nan 0.000 0.442 109 S N 2.696 118.449 115.700 0.088 0.000 2.599 109 S HA 0.797 5.271 4.470 0.006 0.000 0.294 109 S C -1.068 173.661 174.600 0.216 0.000 1.094 109 S CA -1.040 57.244 58.200 0.141 0.000 0.931 109 S CB 1.665 64.907 63.200 0.070 0.000 1.093 109 S HN 0.466 nan 8.310 nan 0.000 0.488 110 L N 1.618 122.990 121.223 0.247 0.000 2.282 110 L HA 0.637 4.980 4.340 0.006 0.000 0.288 110 L C -0.580 176.327 176.870 0.062 0.000 1.033 110 L CA -0.148 54.750 54.840 0.097 0.000 0.807 110 L CB 1.325 43.389 42.059 0.008 0.000 1.209 110 L HN 0.915 nan 8.230 nan 0.000 0.423 111 Q N 3.554 123.370 119.800 0.026 0.000 2.616 111 Q HA 0.361 4.704 4.340 0.006 0.000 0.250 111 Q C -1.060 174.946 176.000 0.010 0.000 0.991 111 Q CA -0.100 55.717 55.803 0.024 0.000 0.707 111 Q CB 0.398 29.151 28.738 0.026 0.000 1.247 111 Q HN 0.633 nan 8.270 nan 0.000 0.491 112 D N 2.969 123.374 120.400 0.009 0.000 2.737 112 D HA -0.151 4.492 4.640 0.006 0.000 0.243 112 D C 0.537 176.837 176.300 0.000 0.000 1.109 112 D CA 1.861 55.864 54.000 0.004 0.000 0.702 112 D CB -1.074 39.728 40.800 0.003 0.000 1.068 112 D HN 0.999 nan 8.370 nan 0.000 0.432 113 G N -0.674 108.122 108.800 -0.007 0.000 2.168 113 G HA2 -0.312 3.652 3.960 0.006 0.000 0.257 113 G HA3 -0.312 3.652 3.960 0.006 0.000 0.257 113 G C 0.496 175.400 174.900 0.007 0.000 0.997 113 G CA 0.460 45.556 45.100 -0.006 0.000 0.708 113 G HN 1.085 nan 8.290 nan 0.000 0.520 114 C N 1.180 120.477 119.300 -0.005 0.000 2.442 114 C HA 0.651 5.115 4.460 0.006 0.000 0.335 114 C C 0.694 175.668 174.990 -0.027 0.000 1.134 114 C CA -1.407 57.615 59.018 0.007 0.000 1.344 114 C CB -0.186 27.557 27.740 0.005 0.000 1.956 114 C HN 0.445 nan 8.230 nan 0.000 0.438 115 L N 6.737 127.930 121.223 -0.049 0.000 2.462 115 L HA 0.317 4.661 4.340 0.006 0.000 0.272 115 L C 0.096 176.836 176.870 -0.216 0.000 1.166 115 L CA 0.318 55.100 54.840 -0.098 0.000 0.880 115 L CB 0.210 42.219 42.059 -0.084 0.000 1.142 115 L HN 0.485 nan 8.230 nan 0.000 0.473 116 I N 4.000 124.513 120.570 -0.095 0.000 2.362 116 I HA 0.279 4.453 4.170 0.006 0.000 0.289 116 I C -0.380 175.801 176.117 0.107 0.000 0.994 116 I CA -0.493 60.778 61.300 -0.048 0.000 1.158 116 I CB 1.066 39.094 38.000 0.046 0.000 1.315 116 I HN 0.322 nan 8.210 nan 0.000 0.451 117 Y N 4.179 124.541 120.300 0.103 0.000 2.360 117 Y HA 0.371 4.925 4.550 0.006 0.000 0.337 117 Y C 0.524 176.467 175.900 0.072 0.000 1.039 117 Y CA -1.673 56.467 58.100 0.068 0.000 1.109 117 Y CB 1.232 39.759 38.460 0.111 0.000 1.201 117 Y HN 0.507 nan 8.280 nan 0.000 0.458 118 N N 2.128 120.911 118.700 0.139 0.000 2.576 118 N HA 0.549 5.293 4.740 0.006 0.000 0.269 118 N C -2.032 173.418 175.510 -0.100 0.000 1.058 118 N CA -0.231 52.840 53.050 0.036 0.000 0.860 118 N CB 0.873 39.341 38.487 -0.032 0.000 1.249 118 N HN 0.304 nan 8.380 nan 0.000 0.525 119 V N 2.629 122.494 119.914 -0.082 0.000 2.483 119 V HA 0.480 4.603 4.120 0.006 0.000 0.295 119 V C -0.191 175.806 176.094 -0.162 0.000 1.035 119 V CA -0.569 61.618 62.300 -0.188 0.000 0.896 119 V CB 1.663 33.378 31.823 -0.181 0.000 0.986 119 V HN 0.507 nan 8.190 nan 0.000 0.447 120 K N 4.582 124.870 120.400 -0.187 0.000 2.397 120 K HA 0.674 4.997 4.320 0.006 0.000 0.253 120 K C -1.475 175.052 176.600 -0.122 0.000 0.932 120 K CA -0.660 55.533 56.287 -0.157 0.000 0.795 120 K CB 2.247 34.662 32.500 -0.143 0.000 1.159 120 K HN 0.413 nan 8.250 nan 0.000 0.424 121 I N 2.309 122.810 120.570 -0.115 0.000 2.530 121 I HA 0.446 4.620 4.170 0.006 0.000 0.297 121 I C -0.495 175.606 176.117 -0.026 0.000 1.011 121 I CA -0.792 60.489 61.300 -0.032 0.000 1.107 121 I CB 1.771 39.812 38.000 0.067 0.000 1.285 121 I HN 0.603 nan 8.210 nan 0.000 0.436 122 R N 2.788 123.302 120.500 0.023 0.000 2.569 122 R HA 0.609 4.953 4.340 0.006 0.000 0.293 122 R C -0.810 175.541 176.300 0.086 0.000 1.186 122 R CA -0.281 55.842 56.100 0.039 0.000 0.956 122 R CB 1.576 31.888 30.300 0.021 0.000 1.196 122 R HN 0.888 nan 8.270 nan 0.000 0.444 123 G N 2.415 111.280 108.800 0.109 0.000 2.416 123 G HA2 0.593 4.557 3.960 0.006 0.000 0.329 123 G HA3 0.593 4.557 3.960 0.006 0.000 0.329 123 G C -0.995 174.047 174.900 0.236 0.000 1.173 123 G CA -0.427 44.809 45.100 0.228 0.000 0.929 123 G HN 0.532 nan 8.290 nan 0.000 0.475 124 V N -0.099 119.958 119.914 0.239 0.000 3.130 124 V HA 0.751 4.874 4.120 0.006 0.000 0.310 124 V C 0.469 176.609 176.094 0.077 0.000 1.158 124 V CA -0.819 61.572 62.300 0.152 0.000 1.029 124 V CB 1.602 33.469 31.823 0.073 0.000 1.057 124 V HN 1.021 nan 8.190 nan 0.000 0.436 125 N N -0.459 118.285 118.700 0.073 0.000 2.753 125 N HA -0.219 4.524 4.740 0.006 0.000 0.251 125 N C -0.738 174.744 175.510 -0.048 0.000 1.097 125 N CA 1.056 54.107 53.050 0.001 0.000 0.786 125 N CB -1.526 36.931 38.487 -0.049 0.000 1.137 125 N HN 0.758 nan 8.380 nan 0.000 0.566 126 F N 0.773 120.709 119.950 -0.023 0.000 2.495 126 F HA 0.275 4.811 4.527 0.016 0.000 0.365 126 F C -1.333 174.451 175.800 -0.027 0.000 1.090 126 F CA -1.386 56.584 58.000 -0.051 0.000 1.235 126 F CB 0.420 39.356 39.000 -0.107 0.000 1.119 126 F HN 0.001 nan 8.300 nan 0.000 0.562 127 P HA 0.029 nan 4.420 nan 0.000 0.271 127 P C 0.375 177.726 177.300 0.084 0.000 1.220 127 P CA -0.033 63.112 63.100 0.076 0.000 0.768 127 P CB 0.901 32.630 31.700 0.048 0.000 0.848 128 S N 1.954 117.695 115.700 0.067 0.000 2.474 128 S HA -0.145 4.328 4.470 0.006 0.000 0.235 128 S C 0.887 175.513 174.600 0.044 0.000 0.997 128 S CA 1.139 59.375 58.200 0.060 0.000 0.949 128 S CB -0.939 62.293 63.200 0.054 0.000 0.766 128 S HN 0.456 nan 8.310 nan 0.000 0.517 129 N N 0.997 119.719 118.700 0.037 0.000 2.205 129 N HA 0.315 5.058 4.740 0.006 0.000 0.201 129 N C 0.748 176.272 175.510 0.023 0.000 1.128 129 N CA 0.169 53.234 53.050 0.026 0.000 0.867 129 N CB 0.475 38.974 38.487 0.021 0.000 0.996 129 N HN 0.460 nan 8.380 nan 0.000 0.503 130 G N 1.316 110.135 108.800 0.033 0.000 2.616 130 G HA2 0.141 4.104 3.960 0.006 0.000 0.268 130 G HA3 0.141 4.104 3.960 0.006 0.000 0.268 130 G C -1.548 173.362 174.900 0.016 0.000 1.213 130 G CA -0.923 44.195 45.100 0.030 0.000 0.926 130 G HN -0.105 nan 8.290 nan 0.000 0.523 131 P HA -0.093 nan 4.420 nan 0.000 0.218 131 P C 1.981 179.265 177.300 -0.026 0.000 1.148 131 P CA 0.427 63.517 63.100 -0.017 0.000 0.822 131 P CB 0.119 31.802 31.700 -0.028 0.000 0.784 132 V N -0.972 118.929 119.914 -0.022 0.000 2.307 132 V HA -0.202 3.922 4.120 0.006 0.000 0.245 132 V C 2.302 178.375 176.094 -0.035 0.000 1.045 132 V CA 1.691 63.956 62.300 -0.059 0.000 1.024 132 V CB -0.961 30.792 31.823 -0.117 0.000 0.651 132 V HN 0.083 nan 8.190 nan 0.000 0.449 133 M N -0.754 118.843 119.600 -0.004 0.000 2.349 133 M HA 0.001 4.484 4.480 0.006 0.000 0.266 133 M C 1.954 178.256 176.300 0.004 0.000 1.076 133 M CA 1.141 56.450 55.300 0.015 0.000 1.126 133 M CB -0.892 31.732 32.600 0.041 0.000 1.392 133 M HN 0.336 nan 8.290 nan 0.000 0.440 134 Q N 0.753 120.552 119.800 -0.002 0.000 2.444 134 Q HA 0.063 4.407 4.340 0.006 0.000 0.206 134 Q C 0.007 175.992 176.000 -0.025 0.000 0.948 134 Q CA 0.106 55.903 55.803 -0.010 0.000 0.946 134 Q CB 0.002 28.736 28.738 -0.007 0.000 1.027 134 Q HN 0.454 nan 8.270 nan 0.000 0.513 135 K N 1.039 121.422 120.400 -0.029 0.000 3.244 135 K HA -0.141 4.182 4.320 0.006 0.000 0.270 135 K C -0.174 176.400 176.600 -0.043 0.000 1.016 135 K CA 0.302 56.565 56.287 -0.040 0.000 0.754 135 K CB -0.490 31.978 32.500 -0.052 0.000 1.326 135 K HN 0.046 nan 8.250 nan 0.000 0.465 136 K N 0.451 120.823 120.400 -0.046 0.000 2.593 136 K HA 0.048 4.371 4.320 0.006 0.000 0.208 136 K C 0.554 177.111 176.600 -0.072 0.000 1.051 136 K CA 0.232 56.488 56.287 -0.051 0.000 1.111 136 K CB 0.898 33.373 32.500 -0.043 0.000 0.849 136 K HN 0.515 nan 8.250 nan 0.000 0.479 137 T N -2.609 111.896 114.554 -0.082 0.000 2.950 137 T HA 0.618 4.972 4.350 0.006 0.000 0.288 137 T C 0.503 175.132 174.700 -0.118 0.000 1.035 137 T CA -0.757 61.269 62.100 -0.125 0.000 1.028 137 T CB 1.429 70.201 68.868 -0.160 0.000 1.109 137 T HN 0.076 nan 8.240 nan 0.000 0.514 138 L N 1.128 122.259 121.223 -0.154 0.000 3.431 138 L HA 0.539 4.882 4.340 0.006 0.000 0.316 138 L C 0.922 177.726 176.870 -0.109 0.000 1.305 138 L CA -0.312 54.462 54.840 -0.110 0.000 0.995 138 L CB 0.042 42.042 42.059 -0.098 0.000 1.411 138 L HN 1.322 nan 8.230 nan 0.000 0.610 139 G N -0.656 108.037 108.800 -0.177 0.000 2.707 139 G HA2 -0.206 3.757 3.960 0.006 0.000 0.686 139 G HA3 -0.206 3.757 3.960 0.006 0.000 0.686 139 G C -1.257 173.518 174.900 -0.209 0.000 1.315 139 G CA -0.895 44.126 45.100 -0.132 0.000 0.832 139 G HN 0.100 nan 8.290 nan 0.000 0.573 140 W N 0.769 122.126 121.300 0.094 0.000 2.449 140 W HA 0.607 5.267 4.660 0.000 0.000 0.331 140 W C 0.808 177.381 176.519 0.089 0.000 1.119 140 W CA -0.675 56.729 57.345 0.099 0.000 1.240 140 W CB 0.953 30.463 29.460 0.083 0.000 1.251 140 W HN 0.529 nan 8.180 nan 0.000 0.576 141 E N 1.267 121.676 120.200 0.349 0.000 2.392 141 E HA 0.293 4.646 4.350 0.006 0.000 0.256 141 E C 0.403 177.114 176.600 0.185 0.000 1.145 141 E CA -0.118 56.415 56.400 0.220 0.000 0.929 141 E CB 0.522 30.311 29.700 0.149 0.000 0.998 141 E HN 0.518 nan 8.360 nan 0.000 0.442 142 A N 1.536 124.424 122.820 0.113 0.000 2.504 142 A HA 0.257 4.580 4.320 0.006 0.000 0.242 142 A C 0.352 177.964 177.584 0.046 0.000 1.100 142 A CA 0.575 52.654 52.037 0.071 0.000 0.786 142 A CB 0.113 19.142 19.000 0.048 0.000 1.050 142 A HN 0.623 nan 8.150 nan 0.000 0.512 143 S N -1.131 114.575 115.700 0.010 0.000 2.596 143 S HA 0.732 5.206 4.470 0.006 0.000 0.270 143 S C -0.734 173.849 174.600 -0.028 0.000 1.155 143 S CA -0.390 57.801 58.200 -0.016 0.000 0.827 143 S CB 1.565 64.737 63.200 -0.047 0.000 1.130 143 S HN 0.929 nan 8.310 nan 0.000 0.467 144 T N 1.498 116.035 114.554 -0.029 0.000 2.824 144 T HA 0.586 4.939 4.350 0.006 0.000 0.282 144 T C -1.113 173.575 174.700 -0.020 0.000 0.993 144 T CA -0.486 61.604 62.100 -0.016 0.000 0.967 144 T CB 1.533 70.399 68.868 -0.004 0.000 0.960 144 T HN 0.726 nan 8.240 nan 0.000 0.441 145 E N 2.873 123.055 120.200 -0.030 0.000 2.207 145 E HA 0.582 4.936 4.350 0.006 0.000 0.270 145 E C -1.078 175.498 176.600 -0.040 0.000 0.927 145 E CA -0.782 55.586 56.400 -0.053 0.000 0.799 145 E CB 1.510 31.144 29.700 -0.110 0.000 1.172 145 E HN 0.534 nan 8.360 nan 0.000 0.404 146 M N 5.200 124.779 119.600 -0.035 0.000 2.167 146 M HA 0.337 4.821 4.480 0.006 0.000 0.333 146 M C -1.938 174.257 176.300 -0.176 0.000 1.030 146 M CA -0.734 54.503 55.300 -0.105 0.000 0.963 146 M CB 0.593 33.226 32.600 0.055 0.000 1.589 146 M HN 0.434 nan 8.290 nan 0.000 0.431 147 L N 6.667 127.624 121.223 -0.443 0.000 2.329 147 L HA 0.644 4.987 4.340 0.006 0.000 0.279 147 L C -1.097 175.637 176.870 -0.226 0.000 1.014 147 L CA -0.500 54.087 54.840 -0.421 0.000 0.814 147 L CB 1.506 43.139 42.059 -0.709 0.000 1.257 147 L HN 0.646 nan 8.230 nan 0.000 0.424 148 Y N 0.986 121.163 120.300 -0.206 0.000 2.534 148 Y HA 0.810 5.362 4.550 0.004 0.000 0.345 148 Y C -3.036 172.805 175.900 -0.099 0.000 1.031 148 Y CA -3.405 54.620 58.100 -0.125 0.000 1.022 148 Y CB 0.936 39.336 38.460 -0.100 0.000 1.292 148 Y HN 0.328 nan 8.280 nan 0.000 0.459 149 P HA 0.519 nan 4.420 nan 0.000 0.275 149 P C -1.115 176.171 177.300 -0.025 0.000 1.227 149 P CA 0.056 63.111 63.100 -0.075 0.000 0.781 149 P CB 1.148 32.851 31.700 0.005 0.000 0.906 150 A N 2.272 125.040 122.820 -0.087 0.000 2.511 150 A HA 0.467 4.790 4.320 0.006 0.000 0.292 150 A C -0.849 176.718 177.584 -0.028 0.000 1.045 150 A CA -0.451 51.576 52.037 -0.018 0.000 0.870 150 A CB 0.463 19.467 19.000 0.007 0.000 1.361 150 A HN 0.558 nan 8.150 nan 0.000 0.396 151 D N 1.646 122.048 120.400 0.004 0.000 2.739 151 D HA -0.143 4.501 4.640 0.006 0.000 0.240 151 D C 1.273 177.582 176.300 0.015 0.000 1.114 151 D CA 2.839 56.845 54.000 0.009 0.000 0.695 151 D CB -1.168 39.635 40.800 0.005 0.000 1.078 151 D HN 2.243 nan 8.370 nan 0.000 0.434 152 G N -0.949 107.862 108.800 0.019 0.000 5.452 152 G HA2 -0.318 3.646 3.960 0.006 0.000 0.310 152 G HA3 -0.318 3.646 3.960 0.006 0.000 0.310 152 G C 0.937 175.856 174.900 0.033 0.000 1.392 152 G CA 0.898 46.022 45.100 0.039 0.000 0.942 152 G HN 1.056 nan 8.290 nan 0.000 0.776 153 G N 0.258 109.075 108.800 0.027 0.000 2.466 153 G HA2 0.478 4.442 3.960 0.006 0.000 0.279 153 G HA3 0.478 4.442 3.960 0.006 0.000 0.279 153 G C 0.112 174.829 174.900 -0.305 0.000 1.410 153 G CA 0.114 45.184 45.100 -0.050 0.000 1.065 153 G HN 0.947 nan 8.290 nan 0.000 0.547 154 L N -0.365 120.545 121.223 -0.522 0.000 2.342 154 L HA 0.486 4.829 4.340 0.006 0.000 0.271 154 L C -0.230 176.447 176.870 -0.321 0.000 1.008 154 L CA -0.574 53.955 54.840 -0.518 0.000 0.818 154 L CB 2.026 43.619 42.059 -0.777 0.000 1.296 154 L HN 0.493 nan 8.230 nan 0.000 0.427 155 E N 0.972 120.832 120.200 -0.566 0.000 2.256 155 E HA 0.555 4.909 4.350 0.006 0.000 0.267 155 E C -0.620 175.723 176.600 -0.428 0.000 0.892 155 E CA -0.637 55.431 56.400 -0.554 0.000 0.775 155 E CB 2.765 31.995 29.700 -0.783 0.000 1.207 155 E HN 0.735 nan 8.360 nan 0.000 0.420 156 G N 1.693 110.423 108.800 -0.118 0.000 2.448 156 G HA2 0.573 4.536 3.960 0.006 0.000 0.324 156 G HA3 0.573 4.536 3.960 0.006 0.000 0.324 156 G C -0.576 174.321 174.900 -0.005 0.000 1.203 156 G CA -0.536 44.564 45.100 -0.001 0.000 0.954 156 G HN 0.127 nan 8.290 nan 0.000 0.480 157 R N 0.278 120.792 120.500 0.024 0.000 2.575 157 R HA 0.779 5.122 4.340 0.006 0.000 0.293 157 R C -1.120 175.167 176.300 -0.020 0.000 0.983 157 R CA -0.765 55.346 56.100 0.017 0.000 0.887 157 R CB 1.818 32.162 30.300 0.073 0.000 1.184 157 R HN 0.565 nan 8.270 nan 0.000 0.445 158 S N 0.997 116.665 115.700 -0.053 0.000 2.550 158 S HA 0.467 4.941 4.470 0.006 0.000 0.270 158 S C -1.801 172.753 174.600 -0.076 0.000 1.145 158 S CA -0.705 57.454 58.200 -0.068 0.000 0.852 158 S CB 1.437 64.572 63.200 -0.109 0.000 1.119 158 S HN 0.446 nan 8.310 nan 0.000 0.465 159 D N 2.497 122.860 120.400 -0.060 0.000 2.350 159 D HA 0.552 5.195 4.640 0.006 0.000 0.245 159 D C -0.772 175.505 176.300 -0.039 0.000 1.036 159 D CA -0.317 53.651 54.000 -0.052 0.000 0.848 159 D CB 1.796 42.578 40.800 -0.029 0.000 1.307 159 D HN 0.459 nan 8.370 nan 0.000 0.469 160 M N 0.813 120.408 119.600 -0.008 0.000 2.572 160 M HA 0.576 5.059 4.480 0.006 0.000 0.299 160 M C -1.090 175.381 176.300 0.285 0.000 1.205 160 M CA -0.848 54.509 55.300 0.095 0.000 0.876 160 M CB 2.732 35.287 32.600 -0.076 0.000 1.728 160 M HN 0.368 nan 8.290 nan 0.000 0.458 161 A N 2.364 125.401 122.820 0.361 0.000 2.311 161 A HA 0.724 5.047 4.320 0.006 0.000 0.306 161 A C -1.480 176.332 177.584 0.381 0.000 1.189 161 A CA -0.586 51.633 52.037 0.303 0.000 0.791 161 A CB 0.822 19.837 19.000 0.025 0.000 1.172 161 A HN 0.733 nan 8.150 nan 0.000 0.481 162 L N 3.035 124.339 121.223 0.135 0.000 2.283 162 L HA 0.326 4.669 4.340 0.006 0.000 0.287 162 L C 0.249 177.052 176.870 -0.111 0.000 1.073 162 L CA -0.060 54.569 54.840 -0.351 0.000 0.822 162 L CB 0.312 41.963 42.059 -0.679 0.000 1.186 162 L HN 0.636 nan 8.230 nan 0.000 0.436 163 K N 6.080 126.401 120.400 -0.131 0.000 2.484 163 K HA 0.184 4.507 4.320 0.006 0.000 0.280 163 K C -0.615 175.835 176.600 -0.250 0.000 1.013 163 K CA 0.110 56.235 56.287 -0.271 0.000 1.029 163 K CB 0.362 32.756 32.500 -0.176 0.000 0.902 163 K HN 0.577 nan 8.250 nan 0.000 0.481 164 L N 2.226 123.292 121.223 -0.262 0.000 2.375 164 L HA 0.279 4.622 4.340 0.006 0.000 0.268 164 L C 0.151 176.938 176.870 -0.137 0.000 1.058 164 L CA -1.309 53.431 54.840 -0.166 0.000 0.803 164 L CB 1.498 43.483 42.059 -0.124 0.000 1.212 164 L HN 0.308 nan 8.230 nan 0.000 0.451 165 V N 1.794 121.649 119.914 -0.098 0.000 2.450 165 V HA 0.227 4.350 4.120 0.006 0.000 0.281 165 V C 0.984 177.038 176.094 -0.066 0.000 1.019 165 V CA 1.519 63.774 62.300 -0.075 0.000 1.062 165 V CB 0.237 32.025 31.823 -0.058 0.000 0.979 165 V HN 1.110 nan 8.190 nan 0.000 0.477 166 G N 3.693 112.455 108.800 -0.064 0.000 2.179 166 G HA2 0.077 4.040 3.960 0.006 0.000 0.220 166 G HA3 0.077 4.040 3.960 0.006 0.000 0.220 166 G C 0.866 175.732 174.900 -0.057 0.000 0.990 166 G CA 0.251 45.321 45.100 -0.050 0.000 0.646 166 G HN 1.887 nan 8.290 nan 0.000 0.517 167 G N -1.119 107.628 108.800 -0.089 0.000 2.909 167 G HA2 0.316 4.279 3.960 0.006 0.000 0.198 167 G HA3 0.316 4.279 3.960 0.006 0.000 0.198 167 G C 1.578 176.382 174.900 -0.160 0.000 1.124 167 G CA 1.045 46.085 45.100 -0.099 0.000 0.796 167 G HN 1.951 nan 8.290 nan 0.000 0.489 168 G N -0.181 108.544 108.800 -0.125 0.000 2.590 168 G HA2 0.479 4.442 3.960 0.006 0.000 0.276 168 G HA3 0.479 4.442 3.960 0.006 0.000 0.276 168 G C -0.437 174.295 174.900 -0.280 0.000 1.337 168 G CA 0.356 45.393 45.100 -0.106 0.000 1.030 168 G HN 0.721 nan 8.290 nan 0.000 0.534 169 H N -2.085 116.987 119.070 0.003 0.000 2.717 169 H HA 0.480 5.038 4.556 0.003 0.000 0.366 169 H C -0.813 174.529 175.328 0.023 0.000 1.132 169 H CA -0.681 55.370 56.048 0.006 0.000 1.180 169 H CB 2.177 31.953 29.762 0.023 0.000 1.678 169 H HN 0.422 nan 8.280 nan 0.000 0.537 170 L N 3.945 125.255 121.223 0.145 0.000 2.287 170 L HA 0.443 4.787 4.340 0.006 0.000 0.287 170 L C -1.374 175.622 176.870 0.209 0.000 1.022 170 L CA -0.431 54.501 54.840 0.152 0.000 0.814 170 L CB 0.485 42.621 42.059 0.129 0.000 1.217 170 L HN 0.505 nan 8.230 nan 0.000 0.420 171 I N 4.744 125.422 120.570 0.181 0.000 2.437 171 I HA 0.416 4.590 4.170 0.006 0.000 0.298 171 I C 0.158 176.336 176.117 0.102 0.000 0.984 171 I CA -0.384 61.005 61.300 0.149 0.000 1.214 171 I CB 1.147 39.197 38.000 0.082 0.000 1.365 171 I HN 0.867 nan 8.210 nan 0.000 0.469 172 C N 4.439 123.759 119.300 0.032 0.000 2.971 172 C HA 0.644 5.107 4.460 0.006 0.000 0.310 172 C C -0.379 174.518 174.990 -0.155 0.000 1.285 172 C CA -0.859 58.035 59.018 -0.206 0.000 1.593 172 C CB 2.065 29.390 27.740 -0.692 0.000 2.076 172 C HN 0.887 nan 8.230 nan 0.000 0.472 173 N N 0.966 119.557 118.700 -0.182 0.000 2.321 173 N HA 0.638 5.381 4.740 0.006 0.000 0.299 173 N C -1.932 173.486 175.510 -0.153 0.000 1.048 173 N CA -0.283 52.689 53.050 -0.130 0.000 0.836 173 N CB 1.511 39.947 38.487 -0.085 0.000 1.269 173 N HN 0.706 nan 8.380 nan 0.000 0.486 174 L N 3.052 124.191 121.223 -0.140 0.000 2.305 174 L HA 0.441 4.785 4.340 0.006 0.000 0.284 174 L C 0.076 176.879 176.870 -0.111 0.000 1.013 174 L CA -0.301 54.450 54.840 -0.149 0.000 0.819 174 L CB 1.411 43.354 42.059 -0.193 0.000 1.227 174 L HN 0.368 nan 8.230 nan 0.000 0.417 175 K N 2.771 123.111 120.400 -0.101 0.000 2.367 175 K HA 0.657 4.981 4.320 0.006 0.000 0.263 175 K C -0.802 175.720 176.600 -0.130 0.000 1.000 175 K CA -0.485 55.751 56.287 -0.086 0.000 0.891 175 K CB 1.575 34.043 32.500 -0.053 0.000 1.117 175 K HN 0.530 nan 8.250 nan 0.000 0.443 176 T N 0.869 115.307 114.554 -0.193 0.000 2.912 176 T HA 0.418 4.771 4.350 0.006 0.000 0.288 176 T C -0.338 174.111 174.700 -0.417 0.000 1.030 176 T CA -0.678 61.208 62.100 -0.356 0.000 1.020 176 T CB 1.828 70.345 68.868 -0.585 0.000 1.056 176 T HN 0.308 nan 8.240 nan 0.000 0.480 177 T N 2.353 116.635 114.554 -0.454 0.000 2.881 177 T HA 0.493 4.847 4.350 0.006 0.000 0.291 177 T C -1.367 173.123 174.700 -0.351 0.000 0.990 177 T CA -0.547 61.354 62.100 -0.333 0.000 0.976 177 T CB 0.306 69.094 68.868 -0.134 0.000 0.970 177 T HN 0.446 nan 8.240 nan 0.000 0.438 178 Y N 2.099 122.397 120.300 -0.003 0.000 2.331 178 Y HA 0.649 5.203 4.550 0.007 0.000 0.338 178 Y C 0.759 176.733 175.900 0.124 0.000 0.992 178 Y CA -1.145 57.030 58.100 0.124 0.000 1.121 178 Y CB 1.225 39.709 38.460 0.039 0.000 1.184 178 Y HN 0.327 nan 8.280 nan 0.000 0.469 179 R N 1.311 122.073 120.500 0.436 0.000 2.561 179 R HA 0.498 4.842 4.340 0.006 0.000 0.297 179 R C -0.652 175.893 176.300 0.408 0.000 0.969 179 R CA -0.791 55.533 56.100 0.374 0.000 0.879 179 R CB 2.145 32.565 30.300 0.199 0.000 1.178 179 R HN 0.602 nan 8.270 nan 0.000 0.445 180 S N 0.948 116.831 115.700 0.305 0.000 2.601 180 S HA 0.150 4.623 4.470 0.006 0.000 0.271 180 S C 0.639 175.246 174.600 0.012 0.000 1.305 180 S CA -0.412 57.782 58.200 -0.010 0.000 1.022 180 S CB 0.705 63.688 63.200 -0.362 0.000 0.940 180 S HN 0.562 nan 8.310 nan 0.000 0.525 181 K N 1.419 121.801 120.400 -0.030 0.000 2.374 181 K HA 0.146 4.470 4.320 0.006 0.000 0.196 181 K C 0.378 176.949 176.600 -0.049 0.000 1.023 181 K CA 0.079 56.350 56.287 -0.027 0.000 1.103 181 K CB 0.242 32.722 32.500 -0.034 0.000 0.848 181 K HN 0.397 nan 8.250 nan 0.000 0.528 182 K N 2.328 122.675 120.400 -0.088 0.000 2.174 182 K HA 0.195 4.518 4.320 0.006 0.000 0.275 182 K C -2.607 173.954 176.600 -0.065 0.000 1.015 182 K CA -2.127 54.109 56.287 -0.085 0.000 0.933 182 K CB 0.857 33.278 32.500 -0.132 0.000 1.025 182 K HN -0.254 nan 8.250 nan 0.000 0.463 183 P HA -0.023 nan 4.420 nan 0.000 0.267 183 P C -0.240 177.042 177.300 -0.031 0.000 1.200 183 P CA 0.075 63.159 63.100 -0.027 0.000 0.772 183 P CB 0.851 32.540 31.700 -0.019 0.000 0.855 184 A N 4.387 127.199 122.820 -0.014 0.000 1.917 184 A HA -0.271 4.053 4.320 0.006 0.000 0.219 184 A C 1.798 179.374 177.584 -0.013 0.000 1.182 184 A CA 2.125 54.158 52.037 -0.007 0.000 0.633 184 A CB -1.071 17.934 19.000 0.008 0.000 0.819 184 A HN 0.712 nan 8.150 nan 0.000 0.448 185 K N -0.850 119.543 120.400 -0.012 0.000 2.209 185 K HA -0.099 4.225 4.320 0.006 0.000 0.204 185 K C 0.956 177.545 176.600 -0.019 0.000 1.048 185 K CA 1.473 57.753 56.287 -0.011 0.000 0.940 185 K CB -0.363 32.133 32.500 -0.008 0.000 0.729 185 K HN 0.307 nan 8.250 nan 0.000 0.451 186 N N 0.673 119.355 118.700 -0.029 0.000 2.467 186 N HA 0.078 4.821 4.740 0.006 0.000 0.184 186 N C -0.218 175.261 175.510 -0.052 0.000 1.106 186 N CA 0.520 53.548 53.050 -0.036 0.000 0.892 186 N CB 0.133 38.595 38.487 -0.041 0.000 0.969 186 N HN 0.185 nan 8.380 nan 0.000 0.454 187 L N 0.863 122.052 121.223 -0.057 0.000 2.280 187 L HA 0.306 4.650 4.340 0.006 0.000 0.287 187 L C 0.338 177.186 176.870 -0.036 0.000 1.023 187 L CA -0.571 54.224 54.840 -0.075 0.000 0.819 187 L CB 1.572 43.569 42.059 -0.104 0.000 1.212 187 L HN -0.266 nan 8.230 nan 0.000 0.420 188 K N 4.253 124.631 120.400 -0.037 0.000 2.220 188 K HA 0.263 4.587 4.320 0.006 0.000 0.283 188 K C -0.197 176.401 176.600 -0.003 0.000 1.098 188 K CA -0.374 55.904 56.287 -0.016 0.000 0.928 188 K CB 0.368 32.857 32.500 -0.018 0.000 1.214 188 K HN 0.445 nan 8.250 nan 0.000 0.442 189 M N 4.835 124.449 119.600 0.023 0.000 2.245 189 M HA 0.141 4.624 4.480 0.006 0.000 0.344 189 M C -1.887 174.435 176.300 0.036 0.000 1.170 189 M CA -1.869 53.460 55.300 0.048 0.000 1.135 189 M CB 0.045 32.675 32.600 0.050 0.000 1.574 189 M HN 0.386 nan 8.290 nan 0.000 0.452 190 P HA 0.370 nan 4.420 nan 0.000 0.278 190 P C 0.092 177.465 177.300 0.122 0.000 1.266 190 P CA -0.431 62.696 63.100 0.045 0.000 0.807 190 P CB 0.457 32.134 31.700 -0.040 0.000 1.094 191 G N -0.415 108.517 108.800 0.220 0.000 2.516 191 G HA2 0.319 4.283 3.960 0.006 0.000 0.276 191 G HA3 0.319 4.283 3.960 0.006 0.000 0.276 191 G C -0.567 174.513 174.900 0.301 0.000 1.390 191 G CA -0.633 44.612 45.100 0.242 0.000 1.050 191 G HN 0.380 nan 8.290 nan 0.000 0.519 192 V N 1.016 121.065 119.914 0.225 0.000 2.485 192 V HA 0.366 4.489 4.120 0.006 0.000 0.287 192 V C -0.078 176.083 176.094 0.111 0.000 1.022 192 V CA 0.443 62.806 62.300 0.106 0.000 1.067 192 V CB -0.899 30.945 31.823 0.035 0.000 0.967 192 V HN 0.674 nan 8.190 nan 0.000 0.479 193 Y N 4.311 124.389 120.300 -0.371 0.000 2.829 193 Y HA 0.827 5.382 4.550 0.007 0.000 0.322 193 Y C -1.729 173.713 175.900 -0.765 0.000 1.357 193 Y CA -2.264 55.514 58.100 -0.537 0.000 1.081 193 Y CB 1.437 39.639 38.460 -0.429 0.000 1.339 193 Y HN 0.395 nan 8.280 nan 0.000 0.469 194 Y N -0.249 120.001 120.300 -0.084 0.000 2.492 194 Y HA 0.686 5.239 4.550 0.005 0.000 0.346 194 Y C -1.117 174.712 175.900 -0.118 0.000 0.997 194 Y CA -1.533 56.474 58.100 -0.155 0.000 1.025 194 Y CB 2.336 40.766 38.460 -0.051 0.000 1.263 194 Y HN 0.524 nan 8.280 nan 0.000 0.454 195 V N 3.024 122.924 119.914 -0.023 0.000 2.409 195 V HA 0.328 4.451 4.120 0.006 0.000 0.291 195 V C -0.859 175.222 176.094 -0.021 0.000 1.020 195 V CA -0.947 61.328 62.300 -0.042 0.000 0.848 195 V CB 1.446 33.201 31.823 -0.113 0.000 0.990 195 V HN 0.682 nan 8.190 nan 0.000 0.430 196 D N 5.188 125.582 120.400 -0.010 0.000 2.256 196 D HA 0.586 5.229 4.640 0.006 0.000 0.250 196 D C 0.057 176.344 176.300 -0.021 0.000 1.093 196 D CA -0.210 53.783 54.000 -0.012 0.000 0.882 196 D CB 1.577 42.375 40.800 -0.002 0.000 1.185 196 D HN 0.594 nan 8.370 nan 0.000 0.437 197 R N 0.853 121.340 120.500 -0.022 0.000 2.817 197 R HA 0.705 5.049 4.340 0.006 0.000 0.268 197 R C -0.488 175.816 176.300 0.006 0.000 1.027 197 R CA -1.160 54.928 56.100 -0.019 0.000 0.928 197 R CB 2.353 32.624 30.300 -0.049 0.000 1.228 197 R HN 0.210 nan 8.270 nan 0.000 0.469 198 R N 1.527 122.040 120.500 0.022 0.000 2.510 198 R HA 0.350 4.693 4.340 0.006 0.000 0.294 198 R C -1.746 174.593 176.300 0.066 0.000 1.056 198 R CA -0.642 55.492 56.100 0.057 0.000 0.918 198 R CB 1.562 31.907 30.300 0.076 0.000 1.187 198 R HN 0.698 nan 8.270 nan 0.000 0.437 199 L N 4.053 125.326 121.223 0.084 0.000 2.280 199 L HA 0.465 4.809 4.340 0.006 0.000 0.287 199 L C -0.968 176.002 176.870 0.166 0.000 1.023 199 L CA -0.151 54.749 54.840 0.100 0.000 0.819 199 L CB 1.319 43.416 42.059 0.063 0.000 1.212 199 L HN 0.659 nan 8.230 nan 0.000 0.420 200 E N 3.633 123.927 120.200 0.157 0.000 2.187 200 E HA 0.355 4.708 4.350 0.006 0.000 0.268 200 E C -1.041 175.633 176.600 0.123 0.000 0.896 200 E CA -0.965 55.522 56.400 0.145 0.000 0.766 200 E CB 1.881 31.656 29.700 0.124 0.000 1.142 200 E HN 0.361 nan 8.360 nan 0.000 0.408 201 R N 3.536 124.098 120.500 0.104 0.000 2.288 201 R HA 0.082 4.425 4.340 0.006 0.000 0.330 201 R C 0.239 176.553 176.300 0.024 0.000 1.069 201 R CA 0.140 56.272 56.100 0.054 0.000 0.941 201 R CB 0.117 30.444 30.300 0.046 0.000 0.998 201 R HN 0.561 nan 8.270 nan 0.000 0.452 202 I N 2.716 123.291 120.570 0.008 0.000 3.427 202 I HA 0.192 4.365 4.170 0.006 0.000 0.288 202 I C 0.305 176.417 176.117 -0.008 0.000 1.249 202 I CA 0.815 62.115 61.300 0.000 0.000 1.421 202 I CB -0.809 37.192 38.000 0.002 0.000 1.086 202 I HN 0.629 nan 8.210 nan 0.000 0.448 203 K N 0.688 121.073 120.400 -0.024 0.000 2.622 203 K HA 0.323 4.646 4.320 0.006 0.000 0.273 203 K C -1.279 175.297 176.600 -0.041 0.000 0.957 203 K CA -0.424 55.861 56.287 -0.004 0.000 0.861 203 K CB 2.887 35.418 32.500 0.051 0.000 1.405 203 K HN 0.088 nan 8.250 nan 0.000 0.406 204 E N 0.578 120.777 120.200 -0.001 0.000 2.437 204 E HA 0.834 5.187 4.350 0.006 0.000 0.280 204 E C -1.720 174.913 176.600 0.056 0.000 1.044 204 E CA -1.224 55.170 56.400 -0.010 0.000 0.826 204 E CB 1.858 31.481 29.700 -0.127 0.000 1.358 204 E HN 0.578 nan 8.360 nan 0.000 0.459 205 A N 0.850 123.714 122.820 0.074 0.000 2.602 205 A HA 0.647 4.971 4.320 0.006 0.000 0.290 205 A C -1.224 176.363 177.584 0.004 0.000 1.114 205 A CA -0.352 51.704 52.037 0.032 0.000 0.683 205 A CB 0.854 19.862 19.000 0.013 0.000 1.281 205 A HN 0.713 nan 8.150 nan 0.000 0.416 206 D N 0.955 121.343 120.400 -0.020 0.000 2.723 206 D HA -0.119 4.525 4.640 0.006 0.000 0.236 206 D C -0.235 176.042 176.300 -0.038 0.000 1.138 206 D CA 1.761 55.746 54.000 -0.025 0.000 0.676 206 D CB -0.800 39.992 40.800 -0.013 0.000 1.069 206 D HN 0.727 nan 8.370 nan 0.000 0.430 207 K N -0.718 119.652 120.400 -0.051 0.000 3.125 207 K HA -0.245 4.078 4.320 0.006 0.000 0.268 207 K C 0.508 177.049 176.600 -0.099 0.000 1.078 207 K CA 1.259 57.506 56.287 -0.068 0.000 0.775 207 K CB -1.765 30.700 32.500 -0.059 0.000 1.253 207 K HN 0.753 nan 8.250 nan 0.000 0.486 208 E N -2.710 117.414 120.200 -0.127 0.000 3.628 208 E HA -0.253 4.101 4.350 0.006 0.000 0.309 208 E C 0.690 177.148 176.600 -0.237 0.000 0.839 208 E CA 1.416 57.678 56.400 -0.231 0.000 1.123 208 E CB -1.590 27.999 29.700 -0.185 0.000 1.568 208 E HN 0.718 nan 8.360 nan 0.000 0.440 209 T N -2.228 112.258 114.554 -0.113 0.000 3.148 209 T HA 0.070 4.424 4.350 0.006 0.000 0.253 209 T C 0.072 174.771 174.700 -0.002 0.000 1.134 209 T CA 0.379 62.451 62.100 -0.047 0.000 1.051 209 T CB -0.010 68.862 68.868 0.006 0.000 0.959 209 T HN 0.331 nan 8.240 nan 0.000 0.525 210 Y N 0.353 120.529 120.300 -0.206 0.000 2.396 210 Y HA 0.580 5.134 4.550 0.006 0.000 0.332 210 Y C -1.783 173.938 175.900 -0.299 0.000 1.034 210 Y CA -1.238 56.737 58.100 -0.208 0.000 1.057 210 Y CB 1.909 40.291 38.460 -0.130 0.000 1.220 210 Y HN -0.052 nan 8.280 nan 0.000 0.440 211 V N 5.668 124.962 119.914 -1.034 0.000 2.808 211 V HA 0.391 4.515 4.120 0.006 0.000 0.308 211 V C -1.182 174.416 176.094 -0.826 0.000 1.099 211 V CA -0.938 60.865 62.300 -0.828 0.000 0.920 211 V CB 2.089 33.327 31.823 -0.975 0.000 1.014 211 V HN 0.762 nan 8.190 nan 0.000 0.425 212 E N 3.019 122.932 120.200 -0.478 0.000 2.165 212 E HA 0.551 4.904 4.350 0.006 0.000 0.266 212 E C -1.120 175.392 176.600 -0.148 0.000 0.889 212 E CA -0.494 55.729 56.400 -0.295 0.000 0.756 212 E CB 1.659 31.274 29.700 -0.141 0.000 1.131 212 E HN 0.695 nan 8.360 nan 0.000 0.411 213 Q N 2.157 121.890 119.800 -0.111 0.000 2.345 213 Q HA 0.348 4.691 4.340 0.006 0.000 0.268 213 Q C -1.346 174.685 176.000 0.051 0.000 1.054 213 Q CA -0.947 54.847 55.803 -0.015 0.000 0.835 213 Q CB 2.236 30.961 28.738 -0.021 0.000 1.339 213 Q HN 0.546 nan 8.270 nan 0.000 0.447 214 H N 0.463 119.524 119.070 -0.014 0.000 2.690 214 H HA 0.428 4.987 4.556 0.005 0.000 0.368 214 H C -1.645 173.687 175.328 0.005 0.000 1.150 214 H CA -0.439 55.601 56.048 -0.014 0.000 1.174 214 H CB 1.720 31.478 29.762 -0.006 0.000 1.684 214 H HN 0.522 nan 8.280 nan 0.000 0.538 215 E N 4.055 123.913 120.200 -0.569 0.000 2.290 215 E HA 0.404 4.758 4.350 0.006 0.000 0.274 215 E C -1.745 174.624 176.600 -0.385 0.000 0.889 215 E CA -0.928 55.290 56.400 -0.303 0.000 0.760 215 E CB 2.543 32.147 29.700 -0.159 0.000 1.206 215 E HN 0.395 nan 8.360 nan 0.000 0.419 216 V N 2.743 122.582 119.914 -0.126 0.000 2.459 216 V HA 0.894 5.017 4.120 0.006 0.000 0.295 216 V C -1.322 174.764 176.094 -0.014 0.000 1.029 216 V CA -0.145 62.135 62.300 -0.034 0.000 0.874 216 V CB 1.295 33.164 31.823 0.076 0.000 0.985 216 V HN 0.724 nan 8.190 nan 0.000 0.438 217 A N 6.079 128.897 122.820 -0.003 0.000 2.414 217 A HA 0.795 5.118 4.320 0.006 0.000 0.286 217 A C -1.408 176.169 177.584 -0.011 0.000 1.073 217 A CA -0.447 51.581 52.037 -0.015 0.000 0.727 217 A CB 1.774 20.756 19.000 -0.031 0.000 1.215 217 A HN 1.008 nan 8.150 nan 0.000 0.430 218 V N 1.935 121.835 119.914 -0.022 0.000 2.540 218 V HA 0.748 4.871 4.120 0.006 0.000 0.302 218 V C 0.629 176.683 176.094 -0.067 0.000 1.035 218 V CA -0.261 62.019 62.300 -0.032 0.000 0.873 218 V CB 1.552 33.374 31.823 -0.003 0.000 0.992 218 V HN 1.265 nan 8.190 nan 0.000 0.428 219 A N 5.548 128.281 122.820 -0.146 0.000 2.264 219 A HA 1.020 5.344 4.320 0.006 0.000 0.304 219 A C -0.011 177.520 177.584 -0.088 0.000 1.100 219 A CA -0.548 51.392 52.037 -0.163 0.000 0.839 219 A CB 0.927 19.615 19.000 -0.521 0.000 1.121 219 A HN 1.074 nan 8.150 nan 0.000 0.496 220 R N -0.188 120.307 120.500 -0.009 0.000 2.687 220 R HA 0.462 4.805 4.340 0.006 0.000 0.265 220 R C -1.728 174.612 176.300 0.066 0.000 1.048 220 R CA -0.784 55.320 56.100 0.008 0.000 0.884 220 R CB 0.405 30.749 30.300 0.075 0.000 1.258 220 R HN 0.585 nan 8.270 nan 0.000 0.469 221 Y N 0.238 120.654 120.300 0.193 0.000 2.488 221 Y HA 0.417 4.970 4.550 0.006 0.000 0.385 221 Y C 0.633 176.679 175.900 0.243 0.000 1.371 221 Y CA -0.527 57.724 58.100 0.252 0.000 1.712 221 Y CB 0.729 39.274 38.460 0.141 0.000 1.715 221 Y HN 0.539 nan 8.280 nan 0.000 0.607 222 C N 2.056 121.603 119.300 0.411 0.000 2.347 222 C HA 0.187 4.650 4.460 0.006 0.000 0.353 222 C C 0.621 175.684 174.990 0.121 0.000 1.273 222 C CA -0.778 58.342 59.018 0.171 0.000 1.861 222 C CB -0.939 26.869 27.740 0.113 0.000 2.420 222 C HN 0.736 nan 8.230 nan 0.000 0.542 223 D N 3.735 124.176 120.400 0.068 0.000 2.348 223 D HA 0.064 4.707 4.640 0.006 0.000 0.211 223 D C 0.701 177.018 176.300 0.029 0.000 0.998 223 D CA 0.444 54.476 54.000 0.054 0.000 0.873 223 D CB -0.035 40.790 40.800 0.042 0.000 0.925 223 D HN 0.570 nan 8.370 nan 0.000 0.524 224 L N 1.843 123.075 121.223 0.015 0.000 2.461 224 L HA 0.166 4.510 4.340 0.006 0.000 0.272 224 L C -1.798 175.078 176.870 0.010 0.000 1.197 224 L CA -1.505 53.338 54.840 0.004 0.000 0.836 224 L CB -0.475 41.578 42.059 -0.010 0.000 1.105 224 L HN -0.262 nan 8.230 nan 0.000 0.477 225 P HA 0.035 nan 4.420 nan 0.000 0.268 225 P C -0.704 176.599 177.300 0.004 0.000 1.204 225 P CA -0.058 63.045 63.100 0.005 0.000 0.768 225 P CB 0.749 32.450 31.700 0.002 0.000 0.842 226 S N 2.201 117.903 115.700 0.003 0.000 2.475 226 S HA 0.125 4.598 4.470 0.006 0.000 0.249 226 S C 1.166 175.765 174.600 -0.001 0.000 1.298 226 S CA -0.595 57.605 58.200 0.001 0.000 1.125 226 S CB -0.300 62.900 63.200 -0.001 0.000 1.054 226 S HN 0.271 nan 8.310 nan 0.000 0.484 227 K N 2.118 122.517 120.400 -0.001 0.000 2.107 227 K HA -0.162 4.162 4.320 0.006 0.000 0.211 227 K C 0.651 177.249 176.600 -0.003 0.000 1.049 227 K CA 1.294 57.580 56.287 -0.002 0.000 0.927 227 K CB -0.243 32.256 32.500 -0.002 0.000 0.714 227 K HN 0.540 nan 8.250 nan 0.000 0.452 228 L N 0.000 121.221 121.223 -0.003 0.000 2.949 228 L HA 0.000 4.343 4.340 0.006 0.000 0.249 228 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 228 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502