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 2zht_1_A DATA FIRST_RESID -1 DATA SEQUENCE FVEMVDNLRG KSGQGYYVEM TVGSPPQTLN ILVDTGSSNF AVGAAPHPFL DATA SEQUENCE HRYYQRQLSS TYRDLRKGVY VPYTQGKWEG ELGTDLVSIP HGPNVTVRAN DATA SEQUENCE IAAITESDKF FINGSNWEGI LGLAYAEIAR PDDSLEPFFD SLVKQTHVPN DATA SEQUENCE LFSLQLcGAX XXXXXXXXXA SVGGSMIIGG IDHSLYTGSL WYTPIRREWY DATA SEQUENCE YEVIIVRVEI NGQDLKMDcK EYNYDKSIVD SGTTNLRLPK KVFEAAVKSI DATA SEQUENCE KAASSTEKFP DGFWLGEQLV cWQAGTTPWN IFPVISLYLM GEVTNQSFRI DATA SEQUENCE TILPQQYLRP VXXXXXXXDD cYKFAISQSS TGTVMGAVIM EGFYVVFDRA DATA SEQUENCE RKRIGFAVSA cHVHDEFRTA AVEGPFVTLD MEDcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.835 175.800 0.058 0.000 0.967 -1 F CA 0.000 58.048 58.000 0.080 0.000 1.383 -1 F CB 0.000 39.058 39.000 0.096 0.000 1.145 0 V N -0.044 120.002 119.914 0.220 0.000 2.490 0 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 0 V C 1.569 177.725 176.094 0.103 0.000 1.061 0 V CA 2.516 64.889 62.300 0.122 0.000 1.064 0 V CB -0.806 31.063 31.823 0.075 0.000 0.670 0 V HN 0.376 nan 8.190 nan 0.000 0.461 1 E N 0.528 120.805 120.200 0.128 0.000 2.427 1 E HA 0.062 4.412 4.350 -0.000 0.000 0.196 1 E C 1.830 178.519 176.600 0.149 0.000 1.028 1 E CA 0.919 57.397 56.400 0.131 0.000 0.864 1 E CB -0.629 29.157 29.700 0.143 0.000 0.813 1 E HN 0.603 nan 8.360 nan 0.000 0.514 2 M N 0.382 120.068 119.600 0.144 0.000 2.465 2 M HA 0.133 4.613 4.480 -0.000 0.000 0.249 2 M C 0.026 176.363 176.300 0.061 0.000 1.130 2 M CA -0.044 55.329 55.300 0.122 0.000 1.067 2 M CB 0.685 33.358 32.600 0.122 0.000 1.394 2 M HN -0.112 nan 8.290 nan 0.000 0.483 3 V N 2.372 122.313 119.914 0.046 0.000 2.673 3 V HA -0.092 4.027 4.120 -0.000 0.000 0.303 3 V C 0.672 176.749 176.094 -0.029 0.000 1.046 3 V CA 0.707 63.008 62.300 0.002 0.000 1.126 3 V CB 0.496 32.316 31.823 -0.006 0.000 0.934 3 V HN 0.532 nan 8.190 nan 0.000 0.487 4 D N 2.933 123.309 120.400 -0.040 0.000 2.945 4 D HA -0.179 4.461 4.640 -0.000 0.000 0.225 4 D C 0.967 177.221 176.300 -0.077 0.000 1.158 4 D CA 1.152 55.118 54.000 -0.056 0.000 0.805 4 D CB -0.866 39.896 40.800 -0.065 0.000 1.098 4 D HN 0.908 nan 8.370 nan 0.000 0.426 5 N N 0.095 118.764 118.700 -0.051 0.000 2.383 5 N HA 0.018 4.758 4.740 -0.000 0.000 0.192 5 N C 0.334 175.832 175.510 -0.019 0.000 1.141 5 N CA 0.181 53.206 53.050 -0.040 0.000 0.851 5 N CB -0.052 38.464 38.487 0.049 0.000 0.976 5 N HN 0.384 nan 8.380 nan 0.000 0.465 6 L N 0.078 121.277 121.223 -0.040 0.000 2.346 6 L HA 0.587 4.927 4.340 -0.000 0.000 0.274 6 L C 0.207 177.005 176.870 -0.120 0.000 1.007 6 L CA -0.863 53.944 54.840 -0.054 0.000 0.818 6 L CB 1.725 43.784 42.059 -0.001 0.000 1.284 6 L HN -0.062 nan 8.230 nan 0.000 0.424 7 R N 0.926 121.193 120.500 -0.389 0.000 2.869 7 R HA 0.903 5.243 4.340 -0.000 0.000 0.263 7 R C -0.527 175.202 176.300 -0.952 0.000 1.066 7 R CA -0.768 54.996 56.100 -0.558 0.000 0.960 7 R CB 2.081 32.089 30.300 -0.487 0.000 1.221 7 R HN 0.831 nan 8.270 nan 0.000 0.474 8 G N 0.379 108.822 108.800 -0.596 0.000 2.341 8 G HA2 0.209 4.169 3.960 -0.000 0.000 0.293 8 G HA3 0.209 4.169 3.960 -0.000 0.000 0.293 8 G C -1.786 173.012 174.900 -0.169 0.000 1.298 8 G CA -0.712 44.180 45.100 -0.347 0.000 0.868 8 G HN 0.154 nan 8.290 nan 0.000 0.540 9 K N 0.278 120.627 120.400 -0.085 0.000 2.259 9 K HA 0.672 4.991 4.320 -0.000 0.000 0.252 9 K C 0.165 176.695 176.600 -0.117 0.000 0.936 9 K CA -0.731 55.514 56.287 -0.070 0.000 0.810 9 K CB 1.802 34.303 32.500 0.003 0.000 1.143 9 K HN 0.630 nan 8.250 nan 0.000 0.427 10 S N 0.558 116.197 115.700 -0.102 0.000 2.737 10 S HA 0.169 4.639 4.470 -0.000 0.000 0.315 10 S C 1.186 175.751 174.600 -0.058 0.000 1.236 10 S CA 1.694 59.841 58.200 -0.089 0.000 1.093 10 S CB -0.678 62.491 63.200 -0.051 0.000 0.832 10 S HN 0.818 nan 8.310 nan 0.000 0.507 11 G N 4.214 112.978 108.800 -0.059 0.000 2.199 11 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 11 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 11 G C 0.463 175.359 174.900 -0.006 0.000 0.982 11 G CA 0.526 45.611 45.100 -0.025 0.000 0.632 11 G HN 0.696 nan 8.290 nan 0.000 0.529 12 Q N 0.273 120.071 119.800 -0.004 0.000 2.198 12 Q HA 0.462 4.802 4.340 -0.000 0.000 0.209 12 Q C 1.226 177.267 176.000 0.069 0.000 0.848 12 Q CA 0.324 56.186 55.803 0.099 0.000 0.974 12 Q CB 0.853 29.697 28.738 0.177 0.000 1.115 12 Q HN 1.618 nan 8.270 nan 0.000 0.494 13 G N 0.696 109.455 108.800 -0.068 0.000 2.846 13 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.660 13 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.660 13 G C -1.122 173.664 174.900 -0.190 0.000 1.464 13 G CA -0.821 44.222 45.100 -0.096 0.000 0.891 13 G HN 0.221 nan 8.290 nan 0.000 0.552 14 Y N 0.039 120.272 120.300 -0.111 0.000 2.342 14 Y HA 0.653 5.203 4.550 -0.000 0.000 0.334 14 Y C 0.683 176.504 175.900 -0.131 0.000 1.067 14 Y CA -0.183 57.818 58.100 -0.164 0.000 1.128 14 Y CB 1.688 40.059 38.460 -0.148 0.000 1.200 14 Y HN 0.786 nan 8.280 nan 0.000 0.464 15 Y N 0.095 120.431 120.300 0.059 0.000 2.536 15 Y HA 0.810 5.360 4.550 -0.000 0.000 0.347 15 Y C -1.491 174.429 175.900 0.034 0.000 1.000 15 Y CA -1.856 56.249 58.100 0.009 0.000 1.051 15 Y CB 0.797 39.283 38.460 0.043 0.000 1.259 15 Y HN 0.440 nan 8.280 nan 0.000 0.468 16 V N 1.997 122.046 119.914 0.225 0.000 2.815 16 V HA 0.424 4.544 4.120 -0.000 0.000 0.314 16 V C -0.666 175.538 176.094 0.183 0.000 1.064 16 V CA -0.865 61.523 62.300 0.147 0.000 0.952 16 V CB 1.779 33.621 31.823 0.031 0.000 1.020 16 V HN 0.996 nan 8.190 nan 0.000 0.439 17 E N 5.023 125.326 120.200 0.172 0.000 2.313 17 E HA 0.517 4.867 4.350 -0.000 0.000 0.276 17 E C -0.873 175.757 176.600 0.050 0.000 1.031 17 E CA -0.296 56.183 56.400 0.133 0.000 0.857 17 E CB 0.957 30.758 29.700 0.168 0.000 1.040 17 E HN 0.691 nan 8.360 nan 0.000 0.408 18 M N 1.908 121.522 119.600 0.022 0.000 2.618 18 M HA 0.338 4.818 4.480 -0.000 0.000 0.281 18 M C -0.829 175.469 176.300 -0.003 0.000 1.267 18 M CA -0.946 54.339 55.300 -0.024 0.000 0.845 18 M CB 2.529 35.089 32.600 -0.067 0.000 1.732 18 M HN 0.579 nan 8.290 nan 0.000 0.461 19 T N -0.740 113.809 114.554 -0.009 0.000 2.893 19 T HA 0.869 5.219 4.350 -0.000 0.000 0.291 19 T C -0.943 173.771 174.700 0.023 0.000 1.028 19 T CA -0.738 61.367 62.100 0.009 0.000 0.995 19 T CB 1.740 70.612 68.868 0.007 0.000 1.051 19 T HN 0.447 nan 8.240 nan 0.000 0.470 20 V N 1.146 121.078 119.914 0.029 0.000 2.925 20 V HA 0.894 5.014 4.120 -0.000 0.000 0.311 20 V C 0.843 177.010 176.094 0.122 0.000 1.104 20 V CA 0.203 62.522 62.300 0.031 0.000 0.954 20 V CB 1.163 32.873 31.823 -0.187 0.000 1.022 20 V HN 1.697 nan 8.190 nan 0.000 0.427 21 G N 3.323 112.224 108.800 0.170 0.000 2.828 21 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.463 21 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.463 21 G C -0.387 174.589 174.900 0.127 0.000 1.394 21 G CA -0.185 45.038 45.100 0.205 0.000 0.862 21 G HN 1.125 nan 8.290 nan 0.000 0.540 22 S N 2.463 118.231 115.700 0.113 0.000 2.707 22 S HA 0.684 5.154 4.470 -0.000 0.000 0.303 22 S C -2.021 172.614 174.600 0.058 0.000 1.132 22 S CA -0.528 57.716 58.200 0.074 0.000 1.046 22 S CB 2.633 65.874 63.200 0.069 0.000 1.004 22 S HN 0.821 nan 8.310 nan 0.000 0.483 23 P HA 0.246 nan 4.420 nan 0.000 0.272 23 P C -2.812 174.516 177.300 0.046 0.000 1.240 23 P CA -1.493 61.629 63.100 0.036 0.000 0.791 23 P CB -0.645 31.068 31.700 0.021 0.000 0.978 24 P HA 0.073 nan 4.420 nan 0.000 0.267 24 P C -0.644 176.678 177.300 0.036 0.000 1.205 24 P CA 0.469 63.594 63.100 0.042 0.000 0.765 24 P CB 0.474 32.190 31.700 0.026 0.000 0.828 25 Q N 1.611 121.443 119.800 0.053 0.000 2.347 25 Q HA 0.269 4.609 4.340 -0.000 0.000 0.262 25 Q C -0.154 175.861 176.000 0.026 0.000 0.980 25 Q CA -0.457 55.372 55.803 0.044 0.000 0.867 25 Q CB 1.171 29.968 28.738 0.098 0.000 1.242 25 Q HN 0.392 nan 8.270 nan 0.000 0.453 26 T N 3.743 118.301 114.554 0.007 0.000 2.851 26 T HA 0.447 4.797 4.350 -0.000 0.000 0.298 26 T C -0.140 174.559 174.700 -0.002 0.000 0.977 26 T CA -0.023 62.079 62.100 0.004 0.000 1.126 26 T CB 0.260 69.129 68.868 0.001 0.000 0.916 26 T HN 0.354 nan 8.240 nan 0.000 0.529 27 L N 2.985 124.212 121.223 0.006 0.000 2.466 27 L HA 0.452 4.791 4.340 -0.000 0.000 0.258 27 L C -0.607 176.270 176.870 0.011 0.000 0.973 27 L CA -1.244 53.597 54.840 0.001 0.000 0.826 27 L CB 2.126 44.193 42.059 0.013 0.000 1.372 27 L HN 0.422 nan 8.230 nan 0.000 0.409 28 N N 2.872 121.554 118.700 -0.031 0.000 2.434 28 N HA 0.526 5.266 4.740 -0.000 0.000 0.272 28 N C -1.035 174.510 175.510 0.058 0.000 1.040 28 N CA -0.308 52.712 53.050 -0.050 0.000 0.956 28 N CB 1.671 39.890 38.487 -0.446 0.000 1.108 28 N HN 0.316 nan 8.380 nan 0.000 0.481 29 I N 2.653 123.302 120.570 0.131 0.000 2.436 29 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 29 I C 0.498 176.656 176.117 0.067 0.000 1.010 29 I CA -0.644 60.729 61.300 0.122 0.000 1.098 29 I CB 1.417 39.487 38.000 0.118 0.000 1.266 29 I HN 0.252 nan 8.210 nan 0.000 0.434 30 L N 5.563 126.723 121.223 -0.106 0.000 2.490 30 L HA 0.102 4.442 4.340 -0.000 0.000 0.274 30 L C -0.048 176.732 176.870 -0.150 0.000 1.201 30 L CA -0.068 54.614 54.840 -0.263 0.000 0.869 30 L CB 0.876 42.521 42.059 -0.690 0.000 1.123 30 L HN 0.286 nan 8.230 nan 0.000 0.484 31 V N 3.265 123.111 119.914 -0.113 0.000 2.334 31 V HA 0.144 4.263 4.120 -0.000 0.000 0.267 31 V C -0.311 175.707 176.094 -0.126 0.000 1.040 31 V CA -0.212 62.008 62.300 -0.133 0.000 0.866 31 V CB 1.293 33.038 31.823 -0.130 0.000 1.019 31 V HN 0.622 nan 8.190 nan 0.000 0.468 32 D N 3.112 123.439 120.400 -0.121 0.000 2.469 32 D HA 0.256 4.896 4.640 -0.000 0.000 0.251 32 D C 1.085 177.362 176.300 -0.039 0.000 1.173 32 D CA -0.211 53.750 54.000 -0.064 0.000 0.882 32 D CB 1.825 42.606 40.800 -0.032 0.000 1.129 32 D HN 0.558 nan 8.370 nan 0.000 0.549 33 T N -0.072 114.466 114.554 -0.026 0.000 3.148 33 T HA 0.151 4.501 4.350 -0.000 0.000 0.253 33 T C 1.512 176.354 174.700 0.237 0.000 1.134 33 T CA 0.256 62.399 62.100 0.071 0.000 1.051 33 T CB 0.201 69.023 68.868 -0.075 0.000 0.959 33 T HN 0.300 nan 8.240 nan 0.000 0.525 34 G N 0.885 109.786 108.800 0.168 0.000 3.189 34 G HA2 0.428 4.388 3.960 -0.000 0.000 0.225 34 G HA3 0.428 4.388 3.960 -0.000 0.000 0.225 34 G C 0.323 175.364 174.900 0.235 0.000 1.159 34 G CA 0.130 45.369 45.100 0.231 0.000 0.763 34 G HN 0.776 nan 8.290 nan 0.000 0.549 35 S N -2.029 113.754 115.700 0.139 0.000 2.671 35 S HA 0.632 5.102 4.470 -0.000 0.000 0.277 35 S C -0.014 174.619 174.600 0.056 0.000 1.165 35 S CA -0.215 58.049 58.200 0.106 0.000 0.822 35 S CB 1.762 65.071 63.200 0.182 0.000 1.150 35 S HN -0.067 nan 8.310 nan 0.000 0.479 36 S N 0.145 115.884 115.700 0.065 0.000 2.780 36 S HA 0.375 4.845 4.470 -0.000 0.000 0.248 36 S C -0.346 174.336 174.600 0.137 0.000 1.036 36 S CA -0.433 57.808 58.200 0.068 0.000 1.061 36 S CB -0.354 62.863 63.200 0.030 0.000 1.037 36 S HN 0.684 nan 8.310 nan 0.000 0.584 37 N N 1.130 119.945 118.700 0.191 0.000 2.466 37 N HA 0.504 5.244 4.740 -0.000 0.000 0.294 37 N C -1.346 174.321 175.510 0.262 0.000 1.129 37 N CA -0.464 52.736 53.050 0.250 0.000 0.931 37 N CB 0.765 39.468 38.487 0.360 0.000 1.193 37 N HN 0.123 nan 8.380 nan 0.000 0.500 38 F N 2.025 122.015 119.950 0.066 0.000 2.332 38 F HA 0.718 5.245 4.527 -0.000 0.000 0.368 38 F C -0.901 174.861 175.800 -0.063 0.000 1.110 38 F CA -1.444 56.547 58.000 -0.015 0.000 1.087 38 F CB -0.112 38.890 39.000 0.003 0.000 1.235 38 F HN 0.452 nan 8.300 nan 0.000 0.470 39 A N 6.083 128.686 122.820 -0.361 0.000 2.374 39 A HA 0.781 5.101 4.320 -0.000 0.000 0.305 39 A C -1.495 175.793 177.584 -0.493 0.000 1.053 39 A CA -0.408 51.274 52.037 -0.591 0.000 0.726 39 A CB 1.399 19.753 19.000 -1.077 0.000 1.229 39 A HN 1.157 nan 8.150 nan 0.000 0.431 40 V N 0.206 119.873 119.914 -0.411 0.000 2.735 40 V HA 0.909 5.029 4.120 -0.000 0.000 0.310 40 V C 0.441 176.571 176.094 0.059 0.000 1.061 40 V CA -0.216 61.993 62.300 -0.152 0.000 0.913 40 V CB 1.204 32.865 31.823 -0.270 0.000 1.005 40 V HN 1.604 nan 8.190 nan 0.000 0.428 41 G N 2.331 111.279 108.800 0.247 0.000 2.265 41 G HA2 0.484 4.444 3.960 -0.000 0.000 0.240 41 G HA3 0.484 4.444 3.960 -0.000 0.000 0.240 41 G C 0.515 175.539 174.900 0.206 0.000 1.270 41 G CA 0.191 45.451 45.100 0.267 0.000 0.901 41 G HN 2.008 nan 8.290 nan 0.000 0.507 42 A N 1.459 124.380 122.820 0.169 0.000 2.594 42 A HA 0.778 5.098 4.320 -0.000 0.000 0.292 42 A C 0.588 178.203 177.584 0.051 0.000 1.026 42 A CA 0.645 52.788 52.037 0.176 0.000 0.983 42 A CB 0.106 19.180 19.000 0.123 0.000 1.233 42 A HN 1.929 nan 8.150 nan 0.000 0.519 43 A N 0.546 123.273 122.820 -0.155 0.000 2.574 43 A HA 0.742 5.061 4.320 -0.000 0.000 0.297 43 A C -3.105 174.002 177.584 -0.795 0.000 1.062 43 A CA -1.356 50.421 52.037 -0.433 0.000 0.686 43 A CB 0.947 19.846 19.000 -0.169 0.000 1.285 43 A HN 0.012 nan 8.150 nan 0.000 0.403 44 P HA -0.021 nan 4.420 nan 0.000 0.238 44 P C -0.346 176.764 177.300 -0.317 0.000 1.729 44 P CA 0.377 63.028 63.100 -0.750 0.000 1.055 44 P CB -0.697 30.691 31.700 -0.521 0.000 1.980 45 H N 4.802 123.674 119.070 -0.330 0.000 2.848 45 H HA 0.061 4.617 4.556 -0.000 0.000 0.341 45 H C -1.070 174.124 175.328 -0.223 0.000 1.060 45 H CA -1.211 54.690 56.048 -0.245 0.000 1.444 45 H CB 1.141 30.775 29.762 -0.213 0.000 1.446 45 H HN 0.147 nan 8.280 nan 0.000 0.583 46 P HA -0.167 nan 4.420 nan 0.000 0.221 46 P C 1.097 178.525 177.300 0.213 0.000 1.145 46 P CA 0.954 64.004 63.100 -0.083 0.000 0.795 46 P CB 0.015 31.627 31.700 -0.148 0.000 0.775 47 F N -0.455 119.593 119.950 0.164 0.000 2.710 47 F HA 0.160 4.686 4.527 -0.000 0.000 0.298 47 F C 1.586 177.266 175.800 -0.199 0.000 1.137 47 F CA -0.602 57.394 58.000 -0.007 0.000 1.444 47 F CB -0.968 38.047 39.000 0.024 0.000 1.111 47 F HN -0.163 nan 8.300 nan 0.000 0.580 48 L N -0.365 120.836 121.223 -0.036 0.000 2.326 48 L HA 0.148 4.488 4.340 -0.000 0.000 0.278 48 L C 1.386 178.207 176.870 -0.082 0.000 1.092 48 L CA -0.360 54.383 54.840 -0.161 0.000 0.810 48 L CB 0.929 42.840 42.059 -0.246 0.000 1.153 48 L HN -0.015 nan 8.230 nan 0.000 0.439 49 H N 1.944 120.944 119.070 -0.116 0.000 2.470 49 H HA 0.065 4.621 4.556 -0.000 0.000 0.289 49 H C 0.125 175.428 175.328 -0.042 0.000 1.033 49 H CA 0.720 56.722 56.048 -0.076 0.000 1.331 49 H CB 0.277 29.975 29.762 -0.107 0.000 1.414 49 H HN 0.504 nan 8.280 nan 0.000 0.545 50 R N -1.465 119.088 120.500 0.089 0.000 2.752 50 R HA 0.336 4.676 4.340 -0.000 0.000 0.277 50 R C -1.853 174.506 176.300 0.099 0.000 1.024 50 R CA -1.122 54.992 56.100 0.023 0.000 0.866 50 R CB 1.352 31.617 30.300 -0.057 0.000 1.278 50 R HN 0.086 nan 8.270 nan 0.000 0.473 51 Y N -2.258 118.024 120.300 -0.030 0.000 2.609 51 Y HA 0.518 5.068 4.550 -0.000 0.000 0.336 51 Y C -1.455 174.478 175.900 0.055 0.000 1.129 51 Y CA -1.698 56.395 58.100 -0.011 0.000 1.040 51 Y CB 0.550 38.986 38.460 -0.041 0.000 1.310 51 Y HN 0.621 nan 8.280 nan 0.000 0.460 52 Y N 2.619 122.946 120.300 0.045 0.000 2.442 52 Y HA 0.354 4.904 4.550 -0.000 0.000 0.330 52 Y C -0.508 175.388 175.900 -0.006 0.000 1.129 52 Y CA -0.519 57.559 58.100 -0.036 0.000 1.365 52 Y CB 0.958 39.384 38.460 -0.057 0.000 1.233 52 Y HN 0.718 nan 8.280 nan 0.000 0.529 53 Q N 7.064 126.655 119.800 -0.348 0.000 2.523 53 Q HA 0.289 4.628 4.340 -0.000 0.000 0.251 53 Q C 0.831 176.421 176.000 -0.684 0.000 1.033 53 Q CA -0.510 55.051 55.803 -0.403 0.000 0.746 53 Q CB 1.173 29.782 28.738 -0.215 0.000 1.189 53 Q HN 0.818 nan 8.270 nan 0.000 0.508 54 R N 1.292 121.160 120.500 -1.054 0.000 2.133 54 R HA -0.297 4.043 4.340 -0.000 0.000 0.245 54 R C 2.200 178.189 176.300 -0.519 0.000 1.137 54 R CA 2.337 57.761 56.100 -1.126 0.000 0.947 54 R CB -0.230 29.291 30.300 -1.298 0.000 0.865 54 R HN 0.637 nan 8.270 nan 0.000 0.437 55 Q N 1.052 120.654 119.800 -0.331 0.000 2.197 55 Q HA -0.230 4.110 4.340 -0.000 0.000 0.211 55 Q C 1.666 177.612 176.000 -0.090 0.000 0.993 55 Q CA 1.801 57.519 55.803 -0.140 0.000 0.883 55 Q CB -0.498 28.178 28.738 -0.103 0.000 0.916 55 Q HN 0.485 nan 8.270 nan 0.000 0.418 56 L N 1.073 122.222 121.223 -0.122 0.000 2.612 56 L HA 0.214 4.554 4.340 -0.000 0.000 0.230 56 L C 0.862 177.718 176.870 -0.023 0.000 1.140 56 L CA -0.178 54.624 54.840 -0.063 0.000 0.896 56 L CB 0.280 42.296 42.059 -0.071 0.000 1.065 56 L HN 0.030 nan 8.230 nan 0.000 0.447 57 S N -0.626 115.068 115.700 -0.010 0.000 2.456 57 S HA 0.216 4.686 4.470 -0.000 0.000 0.316 57 S C 1.148 175.817 174.600 0.116 0.000 1.089 57 S CA -0.542 57.705 58.200 0.077 0.000 1.101 57 S CB 1.406 64.695 63.200 0.149 0.000 0.995 57 S HN 0.300 nan 8.310 nan 0.000 0.468 58 S N 2.814 118.570 115.700 0.094 0.000 2.489 58 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 58 S C 1.421 176.080 174.600 0.099 0.000 0.995 58 S CA 0.942 59.193 58.200 0.085 0.000 0.934 58 S CB -0.637 62.597 63.200 0.056 0.000 0.771 58 S HN 0.851 nan 8.310 nan 0.000 0.522 59 T N -2.292 112.337 114.554 0.125 0.000 3.086 59 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 59 T C 0.192 174.985 174.700 0.155 0.000 1.074 59 T CA -0.560 61.609 62.100 0.116 0.000 0.988 59 T CB -0.659 68.273 68.868 0.106 0.000 0.988 59 T HN 0.391 nan 8.240 nan 0.000 0.530 60 Y N 3.196 123.545 120.300 0.082 0.000 2.425 60 Y HA 0.421 4.971 4.550 -0.000 0.000 0.331 60 Y C 0.133 176.076 175.900 0.072 0.000 1.157 60 Y CA -1.191 56.969 58.100 0.100 0.000 1.372 60 Y CB 0.417 38.929 38.460 0.087 0.000 1.253 60 Y HN 0.054 nan 8.280 nan 0.000 0.536 61 R N 4.937 124.973 120.500 -0.774 0.000 2.451 61 R HA 0.166 4.505 4.340 -0.000 0.000 0.307 61 R C -1.350 174.431 176.300 -0.865 0.000 0.965 61 R CA -0.986 54.746 56.100 -0.613 0.000 0.865 61 R CB 1.155 31.305 30.300 -0.251 0.000 1.174 61 R HN 0.660 nan 8.270 nan 0.000 0.455 62 D N 3.350 123.367 120.400 -0.638 0.000 2.390 62 D HA 0.035 4.675 4.640 -0.000 0.000 0.249 62 D C 0.638 176.863 176.300 -0.124 0.000 1.144 62 D CA 0.041 53.870 54.000 -0.285 0.000 0.880 62 D CB 1.236 42.021 40.800 -0.025 0.000 1.182 62 D HN 0.507 nan 8.370 nan 0.000 0.451 63 L N 3.588 124.789 121.223 -0.038 0.000 2.592 63 L HA 0.161 4.501 4.340 -0.000 0.000 0.227 63 L C 0.921 177.802 176.870 0.018 0.000 1.127 63 L CA -0.082 54.755 54.840 -0.005 0.000 0.884 63 L CB -0.074 42.000 42.059 0.026 0.000 1.065 63 L HN 0.456 nan 8.230 nan 0.000 0.457 64 R N 0.964 121.482 120.500 0.030 0.000 3.333 64 R HA -0.204 4.136 4.340 -0.000 0.000 0.256 64 R C -0.113 176.210 176.300 0.039 0.000 1.010 64 R CA 0.698 56.820 56.100 0.036 0.000 0.680 64 R CB -1.479 28.834 30.300 0.021 0.000 1.102 64 R HN 0.270 nan 8.270 nan 0.000 0.440 65 K N -0.431 120.001 120.400 0.054 0.000 2.557 65 K HA 0.462 4.781 4.320 -0.000 0.000 0.261 65 K C -0.360 176.281 176.600 0.069 0.000 0.932 65 K CA -0.140 56.178 56.287 0.051 0.000 0.829 65 K CB 1.854 34.381 32.500 0.044 0.000 1.358 65 K HN 0.149 nan 8.250 nan 0.000 0.430 66 G N 1.103 109.938 108.800 0.058 0.000 2.462 66 G HA2 0.607 4.567 3.960 -0.000 0.000 0.319 66 G HA3 0.607 4.567 3.960 -0.000 0.000 0.319 66 G C -1.357 173.581 174.900 0.064 0.000 1.171 66 G CA -0.545 44.598 45.100 0.071 0.000 0.920 66 G HN 0.377 nan 8.290 nan 0.000 0.499 67 V N 0.217 120.176 119.914 0.075 0.000 2.841 67 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 67 V C -2.032 174.033 176.094 -0.048 0.000 1.090 67 V CA -0.968 61.341 62.300 0.014 0.000 0.930 67 V CB 1.983 33.832 31.823 0.044 0.000 1.014 67 V HN 0.766 nan 8.190 nan 0.000 0.425 68 Y N 4.764 124.875 120.300 -0.316 0.000 2.329 68 Y HA 0.715 5.265 4.550 -0.000 0.000 0.328 68 Y C -0.997 174.533 175.900 -0.616 0.000 0.992 68 Y CA -0.613 57.239 58.100 -0.412 0.000 1.151 68 Y CB 2.085 40.399 38.460 -0.243 0.000 1.150 68 Y HN 0.447 nan 8.280 nan 0.000 0.450 69 V N 9.263 128.376 119.914 -1.334 0.000 2.304 69 V HA 0.410 4.530 4.120 -0.000 0.000 0.278 69 V C -2.340 172.980 176.094 -1.289 0.000 1.018 69 V CA -1.656 59.845 62.300 -1.332 0.000 0.814 69 V CB 1.135 31.805 31.823 -1.922 0.000 1.021 69 V HN 0.614 nan 8.190 nan 0.000 0.440 70 P HA 0.463 nan 4.420 nan 0.000 0.284 70 P C -1.331 175.632 177.300 -0.562 0.000 1.258 70 P CA -0.228 62.518 63.100 -0.591 0.000 0.824 70 P CB 1.701 33.282 31.700 -0.199 0.000 1.038 71 Y N -1.079 119.169 120.300 -0.086 0.000 3.013 71 Y HA 0.245 4.795 4.550 -0.000 0.000 0.310 71 Y C 2.378 178.283 175.900 0.007 0.000 1.450 71 Y CA -0.514 57.577 58.100 -0.015 0.000 1.091 71 Y CB 0.121 38.598 38.460 0.028 0.000 1.373 71 Y HN 0.157 nan 8.280 nan 0.000 0.590 72 T N -0.310 114.385 114.554 0.235 0.000 2.652 72 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 72 T C 0.833 175.597 174.700 0.107 0.000 1.039 72 T CA 2.055 64.230 62.100 0.126 0.000 1.153 72 T CB -0.248 68.674 68.868 0.088 0.000 0.863 72 T HN 0.512 nan 8.240 nan 0.000 0.428 73 Q N -0.755 119.117 119.800 0.121 0.000 2.081 73 Q HA 0.374 4.714 4.340 -0.000 0.000 0.220 73 Q C 0.624 176.695 176.000 0.118 0.000 0.775 73 Q CA -0.303 55.560 55.803 0.100 0.000 0.983 73 Q CB 1.795 30.579 28.738 0.077 0.000 1.188 73 Q HN 0.458 nan 8.270 nan 0.000 0.458 74 G N 0.950 109.853 108.800 0.171 0.000 3.166 74 G HA2 0.716 4.676 3.960 -0.000 0.000 0.267 74 G HA3 0.716 4.676 3.960 -0.000 0.000 0.267 74 G C -1.303 173.718 174.900 0.201 0.000 1.256 74 G CA -0.471 44.740 45.100 0.187 0.000 0.859 74 G HN 0.062 nan 8.290 nan 0.000 0.590 75 K N -2.020 118.506 120.400 0.209 0.000 0.000 75 K HA 0.390 4.710 4.320 -0.000 0.000 0.000 75 K C -1.728 174.841 176.600 -0.052 0.000 0.000 75 K CA -0.862 55.392 56.287 -0.056 0.000 0.000 75 K CB 0.383 32.591 32.500 -0.487 0.000 0.000 75 K HN 1.272 nan 8.250 nan 0.000 0.000 76 W N 0.391 121.413 121.300 -0.463 0.000 3.217 76 W HA 0.754 5.414 4.660 -0.000 0.000 0.323 76 W C -1.558 174.697 176.519 -0.440 0.000 1.216 76 W CA -0.514 56.539 57.345 -0.487 0.000 1.194 76 W CB 1.554 30.502 29.460 -0.853 0.000 1.397 76 W HN 0.957 nan 8.180 nan 0.000 0.537 77 E N 1.920 122.199 120.200 0.132 0.000 2.408 77 E HA 0.844 5.194 4.350 -0.000 0.000 0.275 77 E C -0.714 176.051 176.600 0.275 0.000 0.935 77 E CA -0.925 55.541 56.400 0.109 0.000 0.775 77 E CB 2.438 32.213 29.700 0.126 0.000 1.277 77 E HN 0.815 nan 8.360 nan 0.000 0.455 78 G N 0.550 109.501 108.800 0.253 0.000 2.490 78 G HA2 0.346 4.306 3.960 -0.000 0.000 0.308 78 G HA3 0.346 4.306 3.960 -0.000 0.000 0.308 78 G C -1.684 173.323 174.900 0.179 0.000 1.286 78 G CA -0.745 44.484 45.100 0.215 0.000 0.825 78 G HN 0.508 nan 8.290 nan 0.000 0.479 79 E N -0.097 120.201 120.200 0.163 0.000 2.175 79 E HA 0.635 4.985 4.350 -0.000 0.000 0.278 79 E C -0.189 176.526 176.600 0.191 0.000 0.969 79 E CA -0.566 55.929 56.400 0.159 0.000 0.796 79 E CB 1.190 30.981 29.700 0.151 0.000 1.104 79 E HN 0.440 nan 8.360 nan 0.000 0.395 80 L N 3.141 124.466 121.223 0.170 0.000 2.418 80 L HA 0.779 5.118 4.340 -0.000 0.000 0.265 80 L C 0.832 177.813 176.870 0.185 0.000 1.143 80 L CA 0.033 54.975 54.840 0.170 0.000 0.809 80 L CB 1.180 43.316 42.059 0.128 0.000 1.124 80 L HN 0.756 nan 8.230 nan 0.000 0.456 81 G N 0.107 109.020 108.800 0.189 0.000 2.428 81 G HA2 0.524 4.484 3.960 -0.000 0.000 0.304 81 G HA3 0.524 4.484 3.960 -0.000 0.000 0.304 81 G C -1.288 173.697 174.900 0.141 0.000 1.303 81 G CA 0.034 45.211 45.100 0.129 0.000 0.825 81 G HN 0.633 nan 8.290 nan 0.000 0.484 82 T N -2.195 112.398 114.554 0.064 0.000 2.883 82 T HA 0.804 5.154 4.350 -0.000 0.000 0.296 82 T C -1.480 173.326 174.700 0.177 0.000 1.117 82 T CA -0.547 61.626 62.100 0.121 0.000 1.006 82 T CB 3.010 71.912 68.868 0.057 0.000 1.191 82 T HN 0.814 nan 8.240 nan 0.000 0.508 83 D N -0.480 120.042 120.400 0.203 0.000 2.764 83 D HA 0.266 4.906 4.640 -0.000 0.000 0.293 83 D C -1.189 175.214 176.300 0.172 0.000 1.287 83 D CA -0.629 53.508 54.000 0.228 0.000 0.768 83 D CB 1.561 42.574 40.800 0.355 0.000 1.288 83 D HN 0.691 nan 8.370 nan 0.000 0.426 84 L N 1.327 122.640 121.223 0.150 0.000 2.319 84 L HA 0.455 4.795 4.340 -0.000 0.000 0.280 84 L C -0.099 176.844 176.870 0.122 0.000 1.099 84 L CA -0.620 54.289 54.840 0.115 0.000 0.828 84 L CB 1.122 43.233 42.059 0.087 0.000 1.150 84 L HN 0.083 nan 8.230 nan 0.000 0.442 85 V N 2.496 122.490 119.914 0.134 0.000 2.555 85 V HA 0.573 4.693 4.120 -0.000 0.000 0.302 85 V C -0.057 176.096 176.094 0.099 0.000 1.038 85 V CA -0.396 61.979 62.300 0.125 0.000 0.887 85 V CB 1.917 33.849 31.823 0.182 0.000 0.991 85 V HN 0.834 nan 8.190 nan 0.000 0.434 86 S N 3.792 119.514 115.700 0.036 0.000 2.588 86 S HA 0.765 5.235 4.470 -0.000 0.000 0.275 86 S C -1.223 173.364 174.600 -0.023 0.000 1.130 86 S CA -0.597 57.618 58.200 0.025 0.000 0.855 86 S CB 1.576 64.785 63.200 0.015 0.000 1.116 86 S HN 0.552 nan 8.310 nan 0.000 0.472 87 I N 4.155 124.718 120.570 -0.012 0.000 2.502 87 I HA 0.317 4.487 4.170 -0.000 0.000 0.276 87 I C -1.936 174.152 176.117 -0.047 0.000 1.057 87 I CA -2.195 59.087 61.300 -0.031 0.000 1.163 87 I CB 1.856 39.853 38.000 -0.005 0.000 1.288 87 I HN 0.473 nan 8.210 nan 0.000 0.479 88 P HA -0.216 nan 4.420 nan 0.000 0.219 88 P C 0.634 177.703 177.300 -0.385 0.000 1.158 88 P CA 1.663 64.603 63.100 -0.267 0.000 0.895 88 P CB 0.025 31.517 31.700 -0.347 0.000 0.792 89 H N -1.455 117.634 119.070 0.032 0.000 2.539 89 H HA 0.510 5.066 4.556 -0.000 0.000 0.293 89 H C 1.015 176.371 175.328 0.047 0.000 1.156 89 H CA 0.110 56.181 56.048 0.039 0.000 1.012 89 H CB -0.157 29.626 29.762 0.034 0.000 1.600 89 H HN 0.125 nan 8.280 nan 0.000 0.538 90 G N 0.887 109.742 108.800 0.093 0.000 3.166 90 G HA2 0.307 4.266 3.960 -0.000 0.000 0.267 90 G HA3 0.307 4.266 3.960 -0.000 0.000 0.267 90 G C -2.597 172.361 174.900 0.097 0.000 1.256 90 G CA -1.319 43.840 45.100 0.099 0.000 0.859 90 G HN -0.070 nan 8.290 nan 0.000 0.590 91 P HA 0.062 nan 4.420 nan 0.000 0.267 91 P C -0.624 176.712 177.300 0.061 0.000 1.200 91 P CA -0.050 63.108 63.100 0.098 0.000 0.772 91 P CB 0.790 32.544 31.700 0.089 0.000 0.855 92 N N 2.204 120.937 118.700 0.055 0.000 3.103 92 N HA 0.213 4.953 4.740 -0.000 0.000 0.305 92 N C -0.335 175.188 175.510 0.021 0.000 1.232 92 N CA -0.221 52.849 53.050 0.032 0.000 1.190 92 N CB -0.817 37.689 38.487 0.032 0.000 1.461 92 N HN 0.226 nan 8.380 nan 0.000 0.538 93 V N -1.809 118.113 119.914 0.015 0.000 3.181 93 V HA 0.747 4.867 4.120 -0.000 0.000 0.308 93 V C -0.281 175.815 176.094 0.004 0.000 1.214 93 V CA -0.835 61.465 62.300 -0.001 0.000 1.053 93 V CB 1.905 33.713 31.823 -0.026 0.000 1.069 93 V HN 0.108 nan 8.190 nan 0.000 0.441 94 T N 1.555 116.107 114.554 -0.005 0.000 2.991 94 T HA 0.740 5.090 4.350 -0.000 0.000 0.303 94 T C -0.613 174.084 174.700 -0.005 0.000 1.015 94 T CA -0.233 61.875 62.100 0.013 0.000 1.007 94 T CB 1.417 70.296 68.868 0.019 0.000 1.034 94 T HN 1.650 nan 8.240 nan 0.000 0.446 95 V N 1.133 121.054 119.914 0.012 0.000 3.074 95 V HA 0.772 4.892 4.120 -0.000 0.000 0.314 95 V C -0.490 175.623 176.094 0.031 0.000 1.117 95 V CA -1.566 60.719 62.300 -0.025 0.000 1.014 95 V CB 2.087 33.831 31.823 -0.133 0.000 1.057 95 V HN 0.842 nan 8.190 nan 0.000 0.438 96 R N 1.718 122.226 120.500 0.012 0.000 2.207 96 R HA 0.796 5.136 4.340 -0.000 0.000 0.334 96 R C -0.335 176.000 176.300 0.059 0.000 1.013 96 R CA 0.314 56.445 56.100 0.052 0.000 0.858 96 R CB 0.874 31.194 30.300 0.032 0.000 1.094 96 R HN 1.271 nan 8.270 nan 0.000 0.457 97 A N 4.046 126.950 122.820 0.141 0.000 2.430 97 A HA 0.454 4.774 4.320 -0.000 0.000 0.300 97 A C -0.995 176.729 177.584 0.233 0.000 1.124 97 A CA -1.075 51.073 52.037 0.184 0.000 0.766 97 A CB 1.288 20.487 19.000 0.332 0.000 1.328 97 A HN 0.775 nan 8.150 nan 0.000 0.424 98 N N 0.102 118.939 118.700 0.227 0.000 2.508 98 N HA 0.448 5.188 4.740 -0.000 0.000 0.264 98 N C -0.863 174.825 175.510 0.298 0.000 1.216 98 N CA 0.604 53.785 53.050 0.219 0.000 0.943 98 N CB 0.652 39.247 38.487 0.180 0.000 1.113 98 N HN 0.519 nan 8.380 nan 0.000 0.447 99 I N 0.435 121.127 120.570 0.203 0.000 2.610 99 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 99 I C -0.594 175.555 176.117 0.054 0.000 1.163 99 I CA -0.984 60.345 61.300 0.048 0.000 1.044 99 I CB 2.012 39.985 38.000 -0.045 0.000 1.251 99 I HN 0.362 nan 8.210 nan 0.000 0.424 100 A N 4.773 127.567 122.820 -0.044 0.000 2.260 100 A HA 0.784 5.104 4.320 -0.000 0.000 0.312 100 A C 0.219 177.783 177.584 -0.033 0.000 1.321 100 A CA -0.441 51.625 52.037 0.049 0.000 0.928 100 A CB 0.585 19.663 19.000 0.131 0.000 1.158 100 A HN 0.810 nan 8.150 nan 0.000 0.542 101 A N 4.106 126.986 122.820 0.100 0.000 2.343 101 A HA 0.528 4.848 4.320 -0.000 0.000 0.305 101 A C 0.105 177.746 177.584 0.095 0.000 1.308 101 A CA -0.292 51.816 52.037 0.119 0.000 0.949 101 A CB -0.519 18.572 19.000 0.152 0.000 1.148 101 A HN 0.767 nan 8.150 nan 0.000 0.545 102 I N 3.458 124.054 120.570 0.044 0.000 2.505 102 I HA 0.059 4.229 4.170 -0.000 0.000 0.287 102 I C 1.512 177.706 176.117 0.129 0.000 1.104 102 I CA 0.321 61.669 61.300 0.080 0.000 1.387 102 I CB 0.947 38.940 38.000 -0.012 0.000 1.404 102 I HN 0.817 nan 8.210 nan 0.000 0.528 103 T N 0.922 115.553 114.554 0.127 0.000 2.990 103 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 103 T C 0.475 175.237 174.700 0.104 0.000 1.041 103 T CA -0.102 62.053 62.100 0.093 0.000 1.010 103 T CB 0.591 69.501 68.868 0.070 0.000 1.003 103 T HN 0.554 nan 8.240 nan 0.000 0.499 104 E N 1.051 121.331 120.200 0.133 0.000 2.352 104 E HA 0.505 4.855 4.350 -0.000 0.000 0.280 104 E C -1.663 175.017 176.600 0.134 0.000 0.930 104 E CA -0.328 56.151 56.400 0.132 0.000 0.765 104 E CB 2.464 32.227 29.700 0.104 0.000 1.219 104 E HN 0.414 nan 8.360 nan 0.000 0.434 105 S N 2.127 117.915 115.700 0.147 0.000 2.587 105 S HA 0.677 5.147 4.470 -0.000 0.000 0.269 105 S C -1.554 173.128 174.600 0.136 0.000 1.154 105 S CA -1.005 57.258 58.200 0.106 0.000 0.824 105 S CB 1.786 64.996 63.200 0.015 0.000 1.118 105 S HN 0.361 nan 8.310 nan 0.000 0.462 106 D N 0.437 120.918 120.400 0.135 0.000 2.964 106 D HA 0.538 5.178 4.640 -0.000 0.000 0.234 106 D C -1.111 175.296 176.300 0.179 0.000 1.223 106 D CA -0.790 53.298 54.000 0.147 0.000 0.889 106 D CB 1.508 42.379 40.800 0.118 0.000 1.609 106 D HN 0.686 nan 8.370 nan 0.000 0.523 107 K N 0.780 121.283 120.400 0.172 0.000 3.069 107 K HA -0.260 4.060 4.320 -0.000 0.000 0.267 107 K C -0.157 176.542 176.600 0.166 0.000 1.082 107 K CA 0.336 56.718 56.287 0.159 0.000 0.782 107 K CB -0.982 31.595 32.500 0.128 0.000 1.230 107 K HN 0.467 nan 8.250 nan 0.000 0.488 108 F N 0.103 120.040 119.950 -0.021 0.000 2.536 108 F HA 0.288 4.815 4.527 -0.000 0.000 0.278 108 F C 0.560 176.326 175.800 -0.057 0.000 0.945 108 F CA -0.138 57.798 58.000 -0.106 0.000 1.244 108 F CB 0.381 39.223 39.000 -0.263 0.000 1.118 108 F HN -0.097 nan 8.300 nan 0.000 0.725 109 F N 1.951 121.865 119.950 -0.060 0.000 2.410 109 F HA 0.333 4.859 4.527 -0.000 0.000 0.334 109 F C 0.146 175.889 175.800 -0.095 0.000 1.134 109 F CA -0.586 57.235 58.000 -0.297 0.000 1.227 109 F CB 0.168 38.947 39.000 -0.367 0.000 1.194 109 F HN -0.257 nan 8.300 nan 0.000 0.571 110 I N 2.315 122.814 120.570 -0.119 0.000 2.355 110 I HA 0.156 4.325 4.170 -0.000 0.000 0.288 110 I C -0.246 175.686 176.117 -0.308 0.000 0.999 110 I CA -0.878 60.350 61.300 -0.121 0.000 1.163 110 I CB 1.191 39.130 38.000 -0.102 0.000 1.316 110 I HN 0.443 nan 8.210 nan 0.000 0.454 111 N N 5.000 123.302 118.700 -0.663 0.000 2.429 111 N HA 0.216 4.956 4.740 -0.000 0.000 0.271 111 N C 0.783 175.997 175.510 -0.494 0.000 1.272 111 N CA 1.511 53.908 53.050 -1.088 0.000 0.921 111 N CB 0.578 38.004 38.487 -1.767 0.000 1.128 111 N HN 0.879 nan 8.380 nan 0.000 0.481 112 G N 1.443 110.041 108.800 -0.337 0.000 2.231 112 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.206 112 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.206 112 G C 0.200 175.034 174.900 -0.111 0.000 0.996 112 G CA 0.194 45.184 45.100 -0.184 0.000 0.645 112 G HN 0.964 nan 8.290 nan 0.000 0.498 113 S N -0.554 115.026 115.700 -0.200 0.000 2.624 113 S HA 0.473 4.943 4.470 -0.000 0.000 0.263 113 S C 0.673 175.149 174.600 -0.207 0.000 1.287 113 S CA 0.445 58.510 58.200 -0.225 0.000 0.990 113 S CB 1.521 64.391 63.200 -0.549 0.000 0.950 113 S HN 0.409 nan 8.310 nan 0.000 0.561 114 N N 0.503 119.057 118.700 -0.243 0.000 2.275 114 N HA 0.166 4.905 4.740 -0.000 0.000 0.236 114 N C -0.640 174.518 175.510 -0.587 0.000 1.154 114 N CA -0.552 52.228 53.050 -0.451 0.000 0.866 114 N CB 0.289 38.562 38.487 -0.356 0.000 1.093 114 N HN 0.803 nan 8.380 nan 0.000 0.515 115 W N 0.114 121.168 121.300 -0.410 0.000 2.706 115 W HA 0.507 5.167 4.660 -0.000 0.000 0.346 115 W C -0.695 175.731 176.519 -0.156 0.000 1.071 115 W CA -0.639 56.474 57.345 -0.387 0.000 1.206 115 W CB 0.702 30.009 29.460 -0.255 0.000 1.413 115 W HN -0.120 nan 8.180 nan 0.000 0.542 116 E N 1.383 121.710 120.200 0.212 0.000 2.601 116 E HA 0.352 4.702 4.350 -0.000 0.000 0.219 116 E C 0.499 177.338 176.600 0.398 0.000 0.964 116 E CA -0.008 56.467 56.400 0.125 0.000 1.050 116 E CB 1.446 31.140 29.700 -0.010 0.000 1.068 116 E HN 0.644 nan 8.360 nan 0.000 0.496 117 G N 0.082 109.203 108.800 0.536 0.000 2.600 117 G HA2 0.626 4.586 3.960 -0.000 0.000 0.293 117 G HA3 0.626 4.586 3.960 -0.000 0.000 0.293 117 G C -1.748 173.273 174.900 0.202 0.000 1.408 117 G CA -0.711 44.602 45.100 0.355 0.000 0.782 117 G HN 0.067 nan 8.290 nan 0.000 0.482 118 I N -0.263 120.367 120.570 0.099 0.000 2.582 118 I HA 0.666 4.836 4.170 -0.000 0.000 0.292 118 I C -1.596 174.600 176.117 0.133 0.000 1.066 118 I CA -1.238 60.074 61.300 0.021 0.000 1.053 118 I CB 2.082 40.114 38.000 0.054 0.000 1.241 118 I HN 0.437 nan 8.210 nan 0.000 0.421 119 L N 7.935 129.195 121.223 0.061 0.000 2.337 119 L HA 0.632 4.972 4.340 -0.000 0.000 0.269 119 L C -0.054 176.809 176.870 -0.012 0.000 1.018 119 L CA -0.104 54.760 54.840 0.040 0.000 0.876 119 L CB 0.934 42.889 42.059 -0.175 0.000 1.236 119 L HN 0.624 nan 8.230 nan 0.000 0.436 120 G N 5.012 113.853 108.800 0.069 0.000 2.360 120 G HA2 0.389 4.349 3.960 -0.000 0.000 0.279 120 G HA3 0.389 4.349 3.960 -0.000 0.000 0.279 120 G C 0.384 175.289 174.900 0.009 0.000 1.189 120 G CA -0.388 44.743 45.100 0.052 0.000 0.941 120 G HN 0.721 nan 8.290 nan 0.000 0.445 121 L N 2.042 123.229 121.223 -0.060 0.000 2.667 121 L HA 0.275 4.615 4.340 -0.000 0.000 0.232 121 L C 1.792 178.650 176.870 -0.019 0.000 1.138 121 L CA -0.199 54.568 54.840 -0.123 0.000 0.921 121 L CB -0.057 41.729 42.059 -0.456 0.000 1.180 121 L HN 0.587 nan 8.230 nan 0.000 0.487 122 A N -0.904 121.888 122.820 -0.048 0.000 2.275 122 A HA 0.431 4.751 4.320 -0.000 0.000 0.282 122 A C -0.655 176.699 177.584 -0.383 0.000 1.275 122 A CA -0.168 51.679 52.037 -0.317 0.000 0.842 122 A CB 0.066 18.949 19.000 -0.196 0.000 1.280 122 A HN 0.094 nan 8.150 nan 0.000 0.508 123 Y N -1.525 118.692 120.300 -0.138 0.000 2.298 123 Y HA 0.411 4.961 4.550 -0.000 0.000 0.329 123 Y C 1.691 177.588 175.900 -0.005 0.000 1.293 123 Y CA 0.269 58.347 58.100 -0.037 0.000 1.388 123 Y CB 0.670 39.110 38.460 -0.032 0.000 1.309 123 Y HN 0.676 nan 8.280 nan 0.000 0.544 124 A N 0.545 123.489 122.820 0.206 0.000 1.986 124 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 124 A C 2.069 179.713 177.584 0.101 0.000 1.171 124 A CA 1.787 53.901 52.037 0.127 0.000 0.640 124 A CB -0.531 18.539 19.000 0.116 0.000 0.811 124 A HN 0.857 nan 8.150 nan 0.000 0.451 125 E N -0.039 120.236 120.200 0.124 0.000 2.169 125 E HA -0.225 4.125 4.350 -0.000 0.000 0.202 125 E C 1.562 178.213 176.600 0.085 0.000 1.016 125 E CA 1.766 58.230 56.400 0.105 0.000 0.817 125 E CB -0.278 29.515 29.700 0.156 0.000 0.736 125 E HN 0.908 nan 8.360 nan 0.000 0.462 126 I N -3.212 117.380 120.570 0.036 0.000 3.927 126 I HA 0.409 4.579 4.170 -0.000 0.000 0.332 126 I C 0.607 176.708 176.117 -0.026 0.000 1.485 126 I CA -0.498 60.776 61.300 -0.042 0.000 1.131 126 I CB 0.477 38.306 38.000 -0.285 0.000 1.092 126 I HN -0.229 nan 8.210 nan 0.000 0.410 127 A N 1.525 124.357 122.820 0.020 0.000 2.313 127 A HA 0.733 5.053 4.320 -0.000 0.000 0.261 127 A C -0.050 177.549 177.584 0.026 0.000 1.090 127 A CA -0.297 51.766 52.037 0.044 0.000 0.807 127 A CB 0.509 19.554 19.000 0.074 0.000 1.055 127 A HN 0.518 nan 8.150 nan 0.000 0.492 128 R N 0.296 120.812 120.500 0.027 0.000 2.803 128 R HA 0.477 4.817 4.340 -0.000 0.000 0.276 128 R C -2.229 174.084 176.300 0.021 0.000 0.978 128 R CA -1.606 54.484 56.100 -0.017 0.000 0.939 128 R CB 1.373 31.599 30.300 -0.122 0.000 1.179 128 R HN 0.393 nan 8.270 nan 0.000 0.472 129 P HA -0.129 nan 4.420 nan 0.000 0.218 129 P C -0.637 176.661 177.300 -0.002 0.000 1.149 129 P CA 1.386 64.481 63.100 -0.010 0.000 0.817 129 P CB 0.247 31.949 31.700 0.004 0.000 0.785 130 D N -2.623 117.787 120.400 0.016 0.000 2.759 130 D HA 0.023 4.663 4.640 -0.000 0.000 0.321 130 D C -0.542 175.777 176.300 0.033 0.000 1.267 130 D CA -0.433 53.579 54.000 0.020 0.000 0.933 130 D CB 0.175 40.985 40.800 0.016 0.000 1.431 130 D HN -0.142 nan 8.370 nan 0.000 0.504 131 D N -0.944 119.477 120.400 0.035 0.000 2.352 131 D HA -0.085 4.555 4.640 -0.000 0.000 0.232 131 D C 1.419 177.747 176.300 0.047 0.000 1.055 131 D CA 0.539 54.567 54.000 0.046 0.000 0.891 131 D CB -0.180 40.646 40.800 0.043 0.000 0.897 131 D HN 0.261 nan 8.370 nan 0.000 0.529 132 S N -0.558 115.167 115.700 0.040 0.000 2.470 132 S HA -0.001 4.469 4.470 -0.000 0.000 0.225 132 S C 0.867 175.496 174.600 0.049 0.000 1.006 132 S CA -0.553 57.671 58.200 0.039 0.000 0.934 132 S CB -0.453 62.765 63.200 0.030 0.000 0.778 132 S HN 0.234 nan 8.310 nan 0.000 0.517 133 L N 3.437 124.695 121.223 0.059 0.000 2.433 133 L HA 0.346 4.686 4.340 -0.000 0.000 0.284 133 L C 0.217 177.139 176.870 0.087 0.000 1.120 133 L CA -0.097 54.788 54.840 0.076 0.000 0.879 133 L CB -0.116 41.995 42.059 0.088 0.000 1.232 133 L HN 0.269 nan 8.230 nan 0.000 0.454 134 E N 6.438 126.686 120.200 0.080 0.000 2.480 134 E HA 0.082 4.432 4.350 -0.000 0.000 0.258 134 E C -2.154 174.509 176.600 0.106 0.000 0.984 134 E CA -1.372 55.077 56.400 0.080 0.000 0.930 134 E CB 0.595 30.327 29.700 0.053 0.000 0.936 134 E HN 0.459 nan 8.360 nan 0.000 0.466 135 P HA -0.015 nan 4.420 nan 0.000 0.274 135 P C -0.063 177.318 177.300 0.135 0.000 1.246 135 P CA -0.249 62.939 63.100 0.146 0.000 0.795 135 P CB 0.395 32.173 31.700 0.129 0.000 1.006 136 F N 1.539 121.506 119.950 0.029 0.000 2.065 136 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 136 F C 1.987 177.754 175.800 -0.054 0.000 1.112 136 F CA 1.598 59.560 58.000 -0.063 0.000 1.212 136 F CB -0.845 38.013 39.000 -0.236 0.000 0.975 136 F HN 0.203 nan 8.300 nan 0.000 0.476 137 F N 1.497 121.333 119.950 -0.189 0.000 2.126 137 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 137 F C 2.444 178.116 175.800 -0.214 0.000 1.096 137 F CA 2.229 60.074 58.000 -0.257 0.000 1.255 137 F CB -0.695 38.262 39.000 -0.072 0.000 0.997 137 F HN 0.059 nan 8.300 nan 0.000 0.479 138 D N -0.766 119.646 120.400 0.020 0.000 2.123 138 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 138 D C 2.319 178.528 176.300 -0.152 0.000 0.992 138 D CA 1.762 55.762 54.000 -0.001 0.000 0.833 138 D CB -0.192 40.651 40.800 0.072 0.000 0.954 138 D HN 0.278 nan 8.370 nan 0.000 0.455 139 S N 0.817 116.381 115.700 -0.228 0.000 2.383 139 S HA -0.114 4.355 4.470 -0.000 0.000 0.227 139 S C 1.917 176.277 174.600 -0.400 0.000 1.026 139 S CA 0.224 58.268 58.200 -0.260 0.000 0.981 139 S CB -0.139 62.927 63.200 -0.222 0.000 0.818 139 S HN 0.155 nan 8.310 nan 0.000 0.472 140 L N 2.039 122.855 121.223 -0.678 0.000 2.017 140 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 140 L C 2.161 178.733 176.870 -0.497 0.000 1.073 140 L CA 1.627 56.037 54.840 -0.716 0.000 0.745 140 L CB -0.723 40.693 42.059 -1.071 0.000 0.894 140 L HN 0.120 nan 8.230 nan 0.000 0.432 141 V N -0.131 119.488 119.914 -0.492 0.000 2.343 141 V HA -0.286 3.833 4.120 -0.000 0.000 0.247 141 V C 2.567 178.558 176.094 -0.172 0.000 1.051 141 V CA 2.153 64.280 62.300 -0.288 0.000 1.036 141 V CB -0.739 30.977 31.823 -0.178 0.000 0.654 141 V HN 0.464 nan 8.190 nan 0.000 0.451 142 K N -0.279 120.028 120.400 -0.155 0.000 2.148 142 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 142 K C 2.032 178.554 176.600 -0.129 0.000 1.050 142 K CA 1.201 57.425 56.287 -0.105 0.000 0.942 142 K CB -0.125 32.329 32.500 -0.077 0.000 0.724 142 K HN 0.531 nan 8.250 nan 0.000 0.446 143 Q N 0.215 119.912 119.800 -0.172 0.000 2.360 143 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 143 Q C 0.491 176.354 176.000 -0.228 0.000 0.915 143 Q CA 0.505 56.205 55.803 -0.171 0.000 0.943 143 Q CB 0.822 29.468 28.738 -0.153 0.000 1.064 143 Q HN 0.318 nan 8.270 nan 0.000 0.511 144 T N -3.992 110.402 114.554 -0.268 0.000 2.654 144 T HA 0.253 4.603 4.350 -0.000 0.000 0.289 144 T C 0.015 174.497 174.700 -0.363 0.000 1.062 144 T CA -0.828 61.067 62.100 -0.342 0.000 1.041 144 T CB 1.027 69.767 68.868 -0.213 0.000 1.417 144 T HN -0.001 nan 8.240 nan 0.000 0.510 145 H N -0.544 118.504 119.070 -0.036 0.000 2.505 145 H HA 0.427 4.983 4.556 -0.000 0.000 0.286 145 H C 0.131 175.459 175.328 -0.001 0.000 1.072 145 H CA -0.234 55.805 56.048 -0.015 0.000 1.141 145 H CB -0.126 29.636 29.762 -0.001 0.000 1.550 145 H HN 0.276 nan 8.280 nan 0.000 0.547 146 V N 3.938 123.877 119.914 0.042 0.000 2.485 146 V HA 0.043 4.162 4.120 -0.000 0.000 0.287 146 V C -1.712 174.420 176.094 0.063 0.000 1.022 146 V CA -1.097 61.230 62.300 0.045 0.000 1.067 146 V CB 0.762 32.558 31.823 -0.045 0.000 0.967 146 V HN 0.145 nan 8.190 nan 0.000 0.479 147 P HA -0.004 nan 4.420 nan 0.000 0.267 147 P C -0.084 177.334 177.300 0.196 0.000 1.201 147 P CA -0.104 63.082 63.100 0.144 0.000 0.775 147 P CB 0.291 32.086 31.700 0.159 0.000 0.854 148 N N 3.029 121.853 118.700 0.207 0.000 2.971 148 N HA 0.217 4.956 4.740 -0.000 0.000 0.294 148 N C -0.793 174.935 175.510 0.364 0.000 1.210 148 N CA 0.074 53.328 53.050 0.341 0.000 1.157 148 N CB -1.246 37.394 38.487 0.255 0.000 1.450 148 N HN 0.340 nan 8.380 nan 0.000 0.527 149 L N -0.945 120.548 121.223 0.450 0.000 2.845 149 L HA 0.646 4.986 4.340 -0.000 0.000 0.256 149 L C -1.791 175.225 176.870 0.243 0.000 0.968 149 L CA -1.190 53.762 54.840 0.186 0.000 0.944 149 L CB 0.927 43.021 42.059 0.057 0.000 1.494 149 L HN 0.016 nan 8.230 nan 0.000 0.419 150 F N -0.033 119.856 119.950 -0.102 0.000 2.662 150 F HA 0.958 5.484 4.527 -0.000 0.000 0.312 150 F C -0.754 174.973 175.800 -0.121 0.000 1.113 150 F CA -0.343 57.582 58.000 -0.126 0.000 0.951 150 F CB 1.599 40.441 39.000 -0.265 0.000 1.344 150 F HN 0.733 nan 8.300 nan 0.000 0.462 151 S N 1.484 117.186 115.700 0.002 0.000 2.569 151 S HA 0.871 5.341 4.470 -0.000 0.000 0.280 151 S C -1.553 173.082 174.600 0.059 0.000 1.111 151 S CA -0.859 57.252 58.200 -0.149 0.000 0.887 151 S CB 1.930 64.891 63.200 -0.398 0.000 1.095 151 S HN 0.851 nan 8.310 nan 0.000 0.476 152 L N 1.600 122.840 121.223 0.028 0.000 2.385 152 L HA 0.582 4.922 4.340 -0.000 0.000 0.273 152 L C -0.431 176.538 176.870 0.165 0.000 0.990 152 L CA -0.437 54.460 54.840 0.095 0.000 0.821 152 L CB 2.104 44.197 42.059 0.057 0.000 1.279 152 L HN 0.777 nan 8.230 nan 0.000 0.412 153 Q N 4.564 124.441 119.800 0.129 0.000 2.523 153 Q HA 0.449 4.788 4.340 -0.000 0.000 0.251 153 Q C -1.603 174.340 176.000 -0.096 0.000 1.033 153 Q CA -0.508 55.349 55.803 0.090 0.000 0.746 153 Q CB 1.162 29.916 28.738 0.027 0.000 1.189 153 Q HN 0.621 nan 8.270 nan 0.000 0.508 154 L N 3.210 124.326 121.223 -0.178 0.000 2.260 154 L HA 0.310 4.650 4.340 -0.000 0.000 0.289 154 L C 0.410 177.204 176.870 -0.128 0.000 1.057 154 L CA -0.588 54.010 54.840 -0.403 0.000 0.811 154 L CB 0.960 42.661 42.059 -0.596 0.000 1.184 154 L HN 0.749 nan 8.230 nan 0.000 0.429 155 c N 2.240 120.825 118.600 -0.025 0.000 2.906 155 c HA 0.322 4.892 4.570 -0.000 0.000 0.274 155 c C 1.621 175.766 174.090 0.092 0.000 1.257 155 c CA 0.134 56.482 56.329 0.032 0.000 1.695 155 c CB -1.071 41.443 42.510 0.007 0.000 1.958 155 c HN 1.181 nan 8.230 nan 0.000 0.619 156 G N 1.598 110.538 108.800 0.234 0.000 2.582 156 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.288 156 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.288 156 G C 0.287 175.221 174.900 0.058 0.000 1.247 156 G CA 0.141 45.336 45.100 0.157 0.000 0.972 156 G HN 0.983 nan 8.290 nan 0.000 0.557 169 S N 0.601 116.277 115.700 -0.039 0.000 2.475 169 S HA 0.554 5.024 4.470 -0.000 0.000 0.281 169 S C 0.418 174.976 174.600 -0.070 0.000 1.198 169 S CA -0.055 58.113 58.200 -0.053 0.000 1.063 169 S CB 0.847 64.026 63.200 -0.036 0.000 0.972 169 S HN 1.759 nan 8.310 nan 0.000 0.486 170 V N 1.233 121.072 119.914 -0.125 0.000 2.966 170 V HA 1.064 5.184 4.120 -0.000 0.000 0.317 170 V C 0.413 176.464 176.094 -0.072 0.000 1.070 170 V CA -0.585 61.644 62.300 -0.119 0.000 1.008 170 V CB 1.261 32.916 31.823 -0.279 0.000 1.070 170 V HN 0.849 nan 8.190 nan 0.000 0.457 171 G N -0.568 108.277 108.800 0.076 0.000 2.672 171 G HA2 0.887 4.847 3.960 -0.000 0.000 0.292 171 G HA3 0.887 4.847 3.960 -0.000 0.000 0.292 171 G C -0.545 174.467 174.900 0.187 0.000 1.375 171 G CA -0.301 44.854 45.100 0.093 0.000 0.890 171 G HN 1.563 nan 8.290 nan 0.000 0.476 172 G N -1.235 107.609 108.800 0.073 0.000 2.489 172 G HA2 0.620 4.580 3.960 -0.000 0.000 0.305 172 G HA3 0.620 4.580 3.960 -0.000 0.000 0.305 172 G C -1.440 173.429 174.900 -0.051 0.000 1.311 172 G CA -0.210 44.867 45.100 -0.038 0.000 0.813 172 G HN 1.103 nan 8.290 nan 0.000 0.480 173 S N -0.317 115.342 115.700 -0.067 0.000 2.548 173 S HA 0.632 5.102 4.470 -0.000 0.000 0.276 173 S C -0.689 173.908 174.600 -0.005 0.000 1.129 173 S CA -0.493 57.690 58.200 -0.029 0.000 0.931 173 S CB 1.615 64.802 63.200 -0.022 0.000 1.068 173 S HN 0.755 nan 8.310 nan 0.000 0.480 174 M N 4.912 124.515 119.600 0.005 0.000 2.018 174 M HA 0.480 4.960 4.480 -0.000 0.000 0.311 174 M C -1.709 174.614 176.300 0.038 0.000 0.928 174 M CA -0.656 54.657 55.300 0.021 0.000 0.911 174 M CB 0.190 32.773 32.600 -0.028 0.000 1.447 174 M HN 0.432 nan 8.290 nan 0.000 0.407 175 I N 6.456 127.054 120.570 0.047 0.000 2.322 175 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 175 I C -0.076 176.032 176.117 -0.015 0.000 1.060 175 I CA -0.243 61.025 61.300 -0.054 0.000 1.309 175 I CB 0.174 38.081 38.000 -0.156 0.000 1.415 175 I HN 0.727 nan 8.210 nan 0.000 0.492 176 I N 5.214 125.800 120.570 0.027 0.000 2.331 176 I HA 0.384 4.553 4.170 -0.000 0.000 0.292 176 I C 1.188 177.379 176.117 0.124 0.000 0.998 176 I CA 0.043 61.445 61.300 0.169 0.000 1.267 176 I CB 1.400 39.523 38.000 0.205 0.000 1.386 176 I HN 0.856 nan 8.210 nan 0.000 0.476 177 G N 4.007 112.938 108.800 0.217 0.000 2.176 177 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.253 177 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.253 177 G C 0.235 175.221 174.900 0.143 0.000 0.979 177 G CA -0.156 45.065 45.100 0.201 0.000 0.641 177 G HN 1.165 nan 8.290 nan 0.000 0.530 178 G N -1.284 107.463 108.800 -0.088 0.000 2.490 178 G HA2 0.617 4.576 3.960 -0.000 0.000 0.308 178 G HA3 0.617 4.576 3.960 -0.000 0.000 0.308 178 G C -1.550 173.232 174.900 -0.196 0.000 1.286 178 G CA -0.425 44.609 45.100 -0.110 0.000 0.825 178 G HN 0.744 nan 8.290 nan 0.000 0.479 179 I N 0.879 121.481 120.570 0.052 0.000 2.465 179 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 179 I C -1.344 175.014 176.117 0.401 0.000 1.014 179 I CA -0.660 60.774 61.300 0.224 0.000 1.093 179 I CB 2.278 40.434 38.000 0.258 0.000 1.267 179 I HN 0.319 nan 8.210 nan 0.000 0.431 180 D N 5.542 126.183 120.400 0.402 0.000 2.392 180 D HA 0.115 4.755 4.640 -0.000 0.000 0.228 180 D C 1.310 177.735 176.300 0.209 0.000 1.074 180 D CA -0.255 53.945 54.000 0.334 0.000 0.838 180 D CB 0.847 41.730 40.800 0.138 0.000 1.067 180 D HN 0.594 nan 8.370 nan 0.000 0.511 181 H N 2.171 121.336 119.070 0.159 0.000 2.390 181 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 181 H C 1.254 176.374 175.328 -0.346 0.000 1.106 181 H CA 1.604 57.584 56.048 -0.114 0.000 1.297 181 H CB -0.448 29.260 29.762 -0.090 0.000 1.375 181 H HN 0.300 nan 8.280 nan 0.000 0.509 182 S N 0.928 116.085 115.700 -0.905 0.000 2.547 182 S HA 0.020 4.490 4.470 -0.000 0.000 0.235 182 S C 1.979 176.340 174.600 -0.397 0.000 0.980 182 S CA 0.507 58.335 58.200 -0.621 0.000 0.941 182 S CB -0.598 62.273 63.200 -0.549 0.000 0.763 182 S HN 0.431 nan 8.310 nan 0.000 0.532 183 L N 0.319 121.293 121.223 -0.416 0.000 2.592 183 L HA 0.336 4.676 4.340 -0.000 0.000 0.227 183 L C 0.297 176.974 176.870 -0.322 0.000 1.127 183 L CA -0.235 54.337 54.840 -0.446 0.000 0.884 183 L CB -0.412 41.175 42.059 -0.787 0.000 1.065 183 L HN 0.605 nan 8.230 nan 0.000 0.457 184 Y N -2.352 117.772 120.300 -0.293 0.000 2.609 184 Y HA 0.624 5.174 4.550 -0.000 0.000 0.336 184 Y C -0.481 175.402 175.900 -0.028 0.000 1.129 184 Y CA -1.456 56.577 58.100 -0.112 0.000 1.040 184 Y CB 0.977 39.453 38.460 0.027 0.000 1.310 184 Y HN -0.084 nan 8.280 nan 0.000 0.460 185 T N -0.331 114.297 114.554 0.123 0.000 2.908 185 T HA 0.807 5.157 4.350 -0.000 0.000 0.290 185 T C 0.404 175.235 174.700 0.218 0.000 1.034 185 T CA -0.175 61.960 62.100 0.058 0.000 1.010 185 T CB 1.072 69.969 68.868 0.047 0.000 1.068 185 T HN 2.351 nan 8.240 nan 0.000 0.481 186 G N 1.264 110.161 108.800 0.161 0.000 2.593 186 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.237 186 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.237 186 G C 0.001 175.064 174.900 0.272 0.000 1.312 186 G CA -0.169 45.048 45.100 0.196 0.000 0.896 186 G HN 1.525 nan 8.290 nan 0.000 0.574 187 S N -1.177 114.663 115.700 0.233 0.000 2.610 187 S HA 0.649 5.119 4.470 -0.000 0.000 0.273 187 S C 0.129 174.784 174.600 0.091 0.000 1.274 187 S CA -0.222 58.073 58.200 0.158 0.000 1.023 187 S CB 0.959 64.248 63.200 0.148 0.000 0.962 187 S HN 1.109 nan 8.310 nan 0.000 0.523 188 L N 4.296 125.424 121.223 -0.159 0.000 2.280 188 L HA 0.536 4.876 4.340 -0.000 0.000 0.287 188 L C -1.584 174.931 176.870 -0.591 0.000 1.023 188 L CA -0.707 53.905 54.840 -0.379 0.000 0.819 188 L CB 0.509 42.259 42.059 -0.516 0.000 1.212 188 L HN 0.779 nan 8.230 nan 0.000 0.420 189 W N 3.510 124.403 121.300 -0.677 0.000 2.570 189 W HA 0.483 5.143 4.660 -0.000 0.000 0.337 189 W C -0.875 175.002 176.519 -1.069 0.000 1.067 189 W CA -0.166 56.633 57.345 -0.910 0.000 1.229 189 W CB 1.197 29.834 29.460 -1.372 0.000 1.355 189 W HN 0.250 nan 8.180 nan 0.000 0.555 190 Y N 0.964 121.044 120.300 -0.366 0.000 2.429 190 Y HA 0.539 5.089 4.550 -0.000 0.000 0.342 190 Y C 0.453 176.485 175.900 0.220 0.000 1.004 190 Y CA -0.936 57.115 58.100 -0.081 0.000 1.075 190 Y CB 2.236 40.650 38.460 -0.078 0.000 1.214 190 Y HN 0.171 nan 8.280 nan 0.000 0.455 191 T N 4.268 119.142 114.554 0.533 0.000 2.885 191 T HA 0.541 4.891 4.350 -0.000 0.000 0.285 191 T C -2.894 171.989 174.700 0.305 0.000 1.019 191 T CA -2.650 59.742 62.100 0.486 0.000 1.010 191 T CB 1.181 70.302 68.868 0.422 0.000 1.022 191 T HN 0.241 nan 8.240 nan 0.000 0.466 192 P HA 0.339 nan 4.420 nan 0.000 0.275 192 P C -0.567 176.842 177.300 0.182 0.000 1.228 192 P CA -0.302 62.903 63.100 0.174 0.000 0.786 192 P CB 0.348 32.131 31.700 0.139 0.000 0.927 193 I N 3.643 124.321 120.570 0.181 0.000 2.329 193 I HA 0.136 4.306 4.170 -0.000 0.000 0.295 193 I C 1.998 178.222 176.117 0.177 0.000 1.109 193 I CA -0.057 61.378 61.300 0.224 0.000 1.297 193 I CB 0.260 38.422 38.000 0.270 0.000 1.433 193 I HN 0.447 nan 8.210 nan 0.000 0.509 194 R N 5.301 125.917 120.500 0.193 0.000 2.113 194 R HA -0.108 4.232 4.340 -0.000 0.000 0.244 194 R C 0.795 177.171 176.300 0.127 0.000 1.142 194 R CA 1.596 57.792 56.100 0.160 0.000 0.953 194 R CB 0.230 30.645 30.300 0.192 0.000 0.860 194 R HN 0.587 nan 8.270 nan 0.000 0.438 195 R N -0.471 120.142 120.500 0.188 0.000 2.643 195 R HA 0.109 4.449 4.340 -0.000 0.000 0.269 195 R C -1.598 174.808 176.300 0.178 0.000 1.037 195 R CA -0.484 55.674 56.100 0.096 0.000 0.894 195 R CB 1.588 31.862 30.300 -0.044 0.000 1.238 195 R HN 0.029 nan 8.270 nan 0.000 0.459 196 E N 4.418 124.557 120.200 -0.103 0.000 1.892 196 E HA 0.088 4.438 4.350 -0.000 0.000 0.271 196 E C -0.269 176.307 176.600 -0.040 0.000 1.146 196 E CA -0.007 56.089 56.400 -0.507 0.000 1.096 196 E CB 0.247 29.286 29.700 -1.102 0.000 1.155 196 E HN 0.475 nan 8.360 nan 0.000 0.458 197 W N 1.189 122.496 121.300 0.012 0.000 4.714 197 W HA 0.203 4.863 4.660 -0.000 0.000 0.177 197 W C -0.313 176.206 176.519 -0.002 0.000 2.961 197 W CA -0.180 57.177 57.345 0.020 0.000 1.926 197 W CB -0.395 29.045 29.460 -0.033 0.000 1.627 197 W HN 0.006 nan 8.180 nan 0.000 0.726 198 Y N 0.324 120.361 120.300 -0.438 0.000 2.418 198 Y HA 0.373 4.923 4.550 -0.000 0.000 0.327 198 Y C -0.284 175.513 175.900 -0.173 0.000 1.309 198 Y CA -0.669 57.169 58.100 -0.435 0.000 1.423 198 Y CB 0.207 38.219 38.460 -0.746 0.000 1.423 198 Y HN -0.198 nan 8.280 nan 0.000 0.532 199 Y N 1.031 121.503 120.300 0.286 0.000 2.636 199 Y HA 0.130 4.680 4.550 -0.000 0.000 0.334 199 Y C 0.357 176.399 175.900 0.236 0.000 1.286 199 Y CA -0.528 57.766 58.100 0.323 0.000 1.688 199 Y CB -0.351 38.324 38.460 0.358 0.000 1.662 199 Y HN 0.389 nan 8.280 nan 0.000 0.465 200 E N 2.338 122.739 120.200 0.335 0.000 2.316 200 E HA 0.424 4.774 4.350 -0.000 0.000 0.275 200 E C -0.658 176.104 176.600 0.270 0.000 1.029 200 E CA -0.407 56.169 56.400 0.293 0.000 0.871 200 E CB 0.776 30.747 29.700 0.451 0.000 1.022 200 E HN 0.394 nan 8.360 nan 0.000 0.418 201 V N 1.678 121.714 119.914 0.203 0.000 3.155 201 V HA 0.635 4.755 4.120 -0.000 0.000 0.313 201 V C -0.442 175.727 176.094 0.125 0.000 1.162 201 V CA -0.999 61.399 62.300 0.163 0.000 1.048 201 V CB 1.712 33.617 31.823 0.138 0.000 1.092 201 V HN 0.600 nan 8.190 nan 0.000 0.447 202 I N 1.773 122.397 120.570 0.089 0.000 2.410 202 I HA 0.473 4.643 4.170 -0.000 0.000 0.286 202 I C -0.767 175.361 176.117 0.020 0.000 1.009 202 I CA -0.419 60.927 61.300 0.077 0.000 1.111 202 I CB 1.818 39.872 38.000 0.090 0.000 1.262 202 I HN 0.508 nan 8.210 nan 0.000 0.443 203 I N 6.897 127.488 120.570 0.036 0.000 2.325 203 I HA 0.097 4.266 4.170 -0.000 0.000 0.291 203 I C 1.155 177.334 176.117 0.104 0.000 1.019 203 I CA -0.254 61.044 61.300 -0.003 0.000 1.302 203 I CB 1.518 39.504 38.000 -0.023 0.000 1.401 203 I HN 0.485 nan 8.210 nan 0.000 0.485 204 V N 3.040 122.985 119.914 0.052 0.000 3.621 204 V HA 0.414 4.534 4.120 -0.000 0.000 0.285 204 V C 0.536 176.693 176.094 0.105 0.000 1.346 204 V CA 0.094 62.447 62.300 0.088 0.000 1.104 204 V CB -0.285 31.550 31.823 0.021 0.000 0.913 204 V HN 0.891 nan 8.190 nan 0.000 0.432 205 R N -0.549 119.988 120.500 0.062 0.000 2.858 205 R HA 0.603 4.943 4.340 -0.000 0.000 0.252 205 R C -2.469 173.710 176.300 -0.203 0.000 1.063 205 R CA -0.343 55.728 56.100 -0.048 0.000 0.955 205 R CB 2.337 32.353 30.300 -0.474 0.000 1.259 205 R HN 0.068 nan 8.270 nan 0.000 0.477 206 V N 2.764 122.494 119.914 -0.307 0.000 2.709 206 V HA 0.524 4.644 4.120 -0.000 0.000 0.308 206 V C -0.828 175.197 176.094 -0.115 0.000 1.062 206 V CA -0.748 61.363 62.300 -0.315 0.000 0.901 206 V CB 2.050 33.487 31.823 -0.642 0.000 1.003 206 V HN 0.766 nan 8.190 nan 0.000 0.425 207 E N 4.393 124.567 120.200 -0.043 0.000 2.293 207 E HA 0.598 4.948 4.350 -0.000 0.000 0.270 207 E C -1.594 175.001 176.600 -0.008 0.000 0.879 207 E CA -0.885 55.511 56.400 -0.008 0.000 0.756 207 E CB 2.904 32.632 29.700 0.047 0.000 1.208 207 E HN 0.364 nan 8.360 nan 0.000 0.428 208 I N 2.833 123.404 120.570 0.002 0.000 2.362 208 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 208 I C 0.236 176.376 176.117 0.038 0.000 0.994 208 I CA -0.677 60.634 61.300 0.018 0.000 1.158 208 I CB 0.794 38.798 38.000 0.008 0.000 1.315 208 I HN 0.614 nan 8.210 nan 0.000 0.451 209 N N 5.033 123.769 118.700 0.059 0.000 2.721 209 N HA -0.216 4.523 4.740 -0.000 0.000 0.249 209 N C 1.174 176.714 175.510 0.051 0.000 1.072 209 N CA 1.344 54.434 53.050 0.067 0.000 0.710 209 N CB -0.688 37.844 38.487 0.076 0.000 0.993 209 N HN 1.138 nan 8.380 nan 0.000 0.547 210 G N -1.051 107.775 108.800 0.043 0.000 2.225 210 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.254 210 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.254 210 G C -0.104 174.814 174.900 0.030 0.000 0.988 210 G CA 0.655 45.781 45.100 0.042 0.000 0.625 210 G HN 0.673 nan 8.290 nan 0.000 0.527 211 Q N 0.981 120.794 119.800 0.022 0.000 2.278 211 Q HA 0.480 4.820 4.340 -0.000 0.000 0.257 211 Q C -0.369 175.629 176.000 -0.003 0.000 0.928 211 Q CA -0.719 55.090 55.803 0.009 0.000 0.932 211 Q CB 0.810 29.554 28.738 0.009 0.000 1.221 211 Q HN 0.212 nan 8.270 nan 0.000 0.434 212 D N 3.248 123.638 120.400 -0.017 0.000 2.443 212 D HA -0.063 4.577 4.640 -0.000 0.000 0.239 212 D C 0.650 176.949 176.300 -0.001 0.000 1.136 212 D CA 0.407 54.391 54.000 -0.026 0.000 0.879 212 D CB 0.905 41.678 40.800 -0.046 0.000 1.195 212 D HN 0.718 nan 8.370 nan 0.000 0.443 213 L N 2.655 123.893 121.223 0.024 0.000 2.478 213 L HA -0.009 4.331 4.340 -0.000 0.000 0.223 213 L C 0.703 177.604 176.870 0.053 0.000 1.140 213 L CA 0.255 55.123 54.840 0.047 0.000 0.842 213 L CB -0.405 41.709 42.059 0.091 0.000 0.953 213 L HN 0.566 nan 8.230 nan 0.000 0.452 214 K N 0.940 121.368 120.400 0.046 0.000 4.361 214 K HA -0.169 4.151 4.320 -0.000 0.000 0.294 214 K C -0.633 175.965 176.600 -0.003 0.000 0.970 214 K CA 0.654 56.948 56.287 0.011 0.000 0.913 214 K CB -1.200 31.296 32.500 -0.008 0.000 1.583 214 K HN 0.265 nan 8.250 nan 0.000 0.438 215 M N 0.474 120.059 119.600 -0.024 0.000 2.531 215 M HA 0.189 4.669 4.480 -0.000 0.000 0.286 215 M C -0.495 175.637 176.300 -0.280 0.000 1.232 215 M CA -1.021 54.193 55.300 -0.143 0.000 0.877 215 M CB 1.903 34.406 32.600 -0.163 0.000 1.726 215 M HN 0.138 nan 8.290 nan 0.000 0.463 216 D N 1.573 121.817 120.400 -0.260 0.000 2.434 216 D HA 0.018 4.658 4.640 -0.000 0.000 0.252 216 D C 1.246 177.281 176.300 -0.442 0.000 1.185 216 D CA -0.041 53.810 54.000 -0.249 0.000 0.886 216 D CB 1.072 41.769 40.800 -0.172 0.000 1.148 216 D HN 0.882 nan 8.370 nan 0.000 0.483 217 c N 3.986 122.358 118.600 -0.380 0.000 2.397 217 c HA -0.126 4.444 4.570 -0.000 0.000 0.286 217 c C 2.124 176.037 174.090 -0.295 0.000 1.308 217 c CA 0.227 56.301 56.329 -0.425 0.000 1.805 217 c CB -0.768 41.704 42.510 -0.063 0.000 1.952 217 c HN 0.636 nan 8.230 nan 0.000 0.518 218 K N 0.704 120.992 120.400 -0.186 0.000 2.097 218 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 218 K C 2.198 178.777 176.600 -0.036 0.000 1.049 218 K CA 1.620 57.879 56.287 -0.046 0.000 0.933 218 K CB -0.183 32.305 32.500 -0.020 0.000 0.717 218 K HN 0.555 nan 8.250 nan 0.000 0.442 219 E N 0.120 120.207 120.200 -0.189 0.000 2.209 219 E HA -0.188 4.161 4.350 -0.000 0.000 0.196 219 E C 1.731 178.373 176.600 0.070 0.000 0.993 219 E CA 1.283 57.626 56.400 -0.095 0.000 0.819 219 E CB -0.209 29.378 29.700 -0.187 0.000 0.745 219 E HN 0.573 nan 8.360 nan 0.000 0.477 220 Y N 0.396 120.728 120.300 0.054 0.000 2.439 220 Y HA -0.003 4.547 4.550 -0.000 0.000 0.292 220 Y C 1.375 177.305 175.900 0.049 0.000 1.130 220 Y CA 0.189 58.311 58.100 0.038 0.000 1.254 220 Y CB 0.245 38.710 38.460 0.008 0.000 1.000 220 Y HN 0.012 nan 8.280 nan 0.000 0.554 221 N N -1.039 117.789 118.700 0.213 0.000 2.291 221 N HA -0.013 4.726 4.740 -0.000 0.000 0.244 221 N C -1.152 174.453 175.510 0.158 0.000 1.216 221 N CA -0.087 53.065 53.050 0.169 0.000 0.879 221 N CB 0.291 38.885 38.487 0.178 0.000 1.167 221 N HN 0.189 nan 8.380 nan 0.000 0.515 222 Y N 3.307 123.602 120.300 -0.007 0.000 2.535 222 Y HA 0.153 4.703 4.550 -0.000 0.000 0.349 222 Y C 0.378 176.168 175.900 -0.183 0.000 0.992 222 Y CA -0.942 57.070 58.100 -0.145 0.000 1.248 222 Y CB 0.258 38.655 38.460 -0.105 0.000 1.124 222 Y HN 0.034 nan 8.280 nan 0.000 0.520 223 D N 4.850 124.839 120.400 -0.685 0.000 2.501 223 D HA 0.150 4.790 4.640 -0.000 0.000 0.224 223 D C -0.722 175.465 176.300 -0.189 0.000 1.202 223 D CA -0.241 53.271 54.000 -0.813 0.000 0.829 223 D CB 0.215 40.251 40.800 -1.273 0.000 1.023 223 D HN 0.627 nan 8.370 nan 0.000 0.499 224 K N -1.740 118.621 120.400 -0.065 0.000 2.894 224 K HA 0.385 4.705 4.320 -0.000 0.000 0.293 224 K C -1.973 174.628 176.600 0.001 0.000 1.091 224 K CA -0.704 55.623 56.287 0.066 0.000 0.865 224 K CB 0.698 33.258 32.500 0.099 0.000 1.441 224 K HN -0.162 nan 8.250 nan 0.000 0.361 225 S N 1.286 117.013 115.700 0.044 0.000 2.538 225 S HA 0.766 5.236 4.470 -0.000 0.000 0.288 225 S C -0.669 173.944 174.600 0.022 0.000 1.108 225 S CA -0.806 57.405 58.200 0.019 0.000 0.971 225 S CB 0.771 64.002 63.200 0.052 0.000 1.041 225 S HN 0.604 nan 8.310 nan 0.000 0.483 226 I N -1.150 119.415 120.570 -0.009 0.000 2.994 226 I HA 0.767 4.937 4.170 -0.000 0.000 0.306 226 I C -1.411 174.764 176.117 0.096 0.000 1.195 226 I CA -1.322 60.002 61.300 0.039 0.000 1.001 226 I CB 1.893 39.837 38.000 -0.093 0.000 1.244 226 I HN 0.275 nan 8.210 nan 0.000 0.437 227 V N 2.460 122.491 119.914 0.195 0.000 2.350 227 V HA 0.408 4.528 4.120 -0.000 0.000 0.276 227 V C -0.930 175.311 176.094 0.245 0.000 1.028 227 V CA 0.081 62.506 62.300 0.209 0.000 0.860 227 V CB 0.834 32.768 31.823 0.185 0.000 0.990 227 V HN 0.733 nan 8.190 nan 0.000 0.453 228 D N 3.010 123.508 120.400 0.163 0.000 2.473 228 D HA 0.236 4.876 4.640 -0.000 0.000 0.253 228 D C 1.065 177.424 176.300 0.098 0.000 1.233 228 D CA -0.142 53.938 54.000 0.133 0.000 0.908 228 D CB 2.004 42.849 40.800 0.076 0.000 1.170 228 D HN 0.478 nan 8.370 nan 0.000 0.558 229 S N 1.438 117.188 115.700 0.083 0.000 2.515 229 S HA 0.016 4.486 4.470 -0.000 0.000 0.231 229 S C 1.742 176.371 174.600 0.047 0.000 0.987 229 S CA 0.602 58.831 58.200 0.049 0.000 0.936 229 S CB 0.102 63.291 63.200 -0.017 0.000 0.766 229 S HN 0.408 nan 8.310 nan 0.000 0.528 230 G N 0.260 109.078 108.800 0.030 0.000 3.042 230 G HA2 0.267 4.227 3.960 -0.000 0.000 0.212 230 G HA3 0.267 4.227 3.960 -0.000 0.000 0.212 230 G C 0.182 175.082 174.900 0.001 0.000 1.166 230 G CA 0.012 45.111 45.100 -0.002 0.000 0.767 230 G HN 0.483 nan 8.290 nan 0.000 0.546 231 T N 0.109 114.675 114.554 0.021 0.000 2.823 231 T HA 0.396 4.746 4.350 -0.000 0.000 0.279 231 T C 1.230 175.945 174.700 0.024 0.000 0.998 231 T CA -0.357 61.747 62.100 0.008 0.000 0.994 231 T CB 2.023 70.889 68.868 -0.002 0.000 0.960 231 T HN -0.046 nan 8.240 nan 0.000 0.448 232 T N 2.871 117.431 114.554 0.010 0.000 2.770 232 T HA 0.017 4.367 4.350 -0.000 0.000 0.258 232 T C 1.040 175.747 174.700 0.011 0.000 1.039 232 T CA 0.772 62.883 62.100 0.019 0.000 1.143 232 T CB -0.053 68.817 68.868 0.002 0.000 0.866 232 T HN 0.433 nan 8.240 nan 0.000 0.428 233 N N 1.459 120.146 118.700 -0.021 0.000 2.434 233 N HA 0.369 5.109 4.740 -0.000 0.000 0.266 233 N C -0.689 174.798 175.510 -0.037 0.000 1.223 233 N CA -0.717 52.306 53.050 -0.045 0.000 0.972 233 N CB 0.438 38.868 38.487 -0.096 0.000 1.207 233 N HN 0.115 nan 8.380 nan 0.000 0.525 234 L N 0.878 122.072 121.223 -0.048 0.000 2.315 234 L HA 0.302 4.642 4.340 -0.000 0.000 0.283 234 L C -0.252 176.579 176.870 -0.064 0.000 1.089 234 L CA 0.059 54.879 54.840 -0.033 0.000 0.833 234 L CB -0.056 41.989 42.059 -0.023 0.000 1.170 234 L HN 0.337 nan 8.230 nan 0.000 0.442 235 R N 6.248 126.713 120.500 -0.058 0.000 2.295 235 R HA 0.656 4.996 4.340 -0.000 0.000 0.324 235 R C -1.189 175.083 176.300 -0.046 0.000 0.968 235 R CA -0.666 55.383 56.100 -0.084 0.000 0.837 235 R CB 1.248 31.489 30.300 -0.098 0.000 1.133 235 R HN 0.647 nan 8.270 nan 0.000 0.450 236 L N 4.005 125.217 121.223 -0.018 0.000 2.342 236 L HA 0.563 4.903 4.340 -0.000 0.000 0.271 236 L C -2.300 174.605 176.870 0.059 0.000 1.008 236 L CA -2.738 52.135 54.840 0.055 0.000 0.818 236 L CB 1.939 44.086 42.059 0.146 0.000 1.296 236 L HN 0.252 nan 8.230 nan 0.000 0.427 237 P HA 0.088 nan 4.420 nan 0.000 0.269 237 P C 0.072 177.462 177.300 0.150 0.000 1.215 237 P CA -0.241 62.913 63.100 0.089 0.000 0.780 237 P CB 0.659 32.436 31.700 0.128 0.000 0.898 238 K N 1.852 122.331 120.400 0.131 0.000 1.988 238 K HA -0.305 4.015 4.320 -0.000 0.000 0.231 238 K C 1.724 178.442 176.600 0.198 0.000 1.044 238 K CA 2.299 58.689 56.287 0.171 0.000 1.013 238 K CB -0.544 32.033 32.500 0.128 0.000 0.736 238 K HN 0.428 nan 8.250 nan 0.000 0.446 239 K N 0.493 120.977 120.400 0.140 0.000 2.089 239 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 239 K C 2.145 178.816 176.600 0.119 0.000 1.048 239 K CA 1.948 58.297 56.287 0.102 0.000 0.926 239 K CB -0.385 32.152 32.500 0.062 0.000 0.714 239 K HN 0.022 nan 8.250 nan 0.000 0.448 240 V N 0.971 120.984 119.914 0.165 0.000 2.358 240 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 240 V C 1.988 178.187 176.094 0.174 0.000 1.047 240 V CA 1.587 64.000 62.300 0.189 0.000 1.035 240 V CB -0.556 31.410 31.823 0.238 0.000 0.658 240 V HN 0.214 nan 8.190 nan 0.000 0.452 241 F N 1.514 121.497 119.950 0.055 0.000 2.075 241 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 241 F C 2.495 178.322 175.800 0.044 0.000 1.113 241 F CA 1.877 59.907 58.000 0.051 0.000 1.218 241 F CB -0.341 38.693 39.000 0.056 0.000 0.984 241 F HN 0.130 nan 8.300 nan 0.000 0.472 242 E N 0.712 120.873 120.200 -0.064 0.000 2.058 242 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 242 E C 2.446 178.929 176.600 -0.196 0.000 0.997 242 E CA 1.364 57.651 56.400 -0.187 0.000 0.801 242 E CB -1.120 28.562 29.700 -0.031 0.000 0.746 242 E HN 0.485 nan 8.360 nan 0.000 0.450 243 A N 1.596 124.362 122.820 -0.090 0.000 1.902 243 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 243 A C 2.453 179.971 177.584 -0.111 0.000 1.181 243 A CA 2.284 54.276 52.037 -0.074 0.000 0.623 243 A CB -0.658 18.340 19.000 -0.003 0.000 0.818 243 A HN 0.280 nan 8.150 nan 0.000 0.443 244 A N -0.543 122.211 122.820 -0.110 0.000 1.877 244 A HA -0.019 4.300 4.320 -0.000 0.000 0.216 244 A C 2.258 179.725 177.584 -0.195 0.000 1.186 244 A CA 1.891 53.860 52.037 -0.113 0.000 0.620 244 A CB -1.070 17.895 19.000 -0.057 0.000 0.822 244 A HN 0.405 nan 8.150 nan 0.000 0.443 245 V N 0.413 120.113 119.914 -0.357 0.000 2.255 245 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 245 V C 2.563 178.350 176.094 -0.512 0.000 1.051 245 V CA 2.497 64.493 62.300 -0.508 0.000 1.018 245 V CB -0.746 30.633 31.823 -0.740 0.000 0.641 245 V HN 0.711 nan 8.190 nan 0.000 0.445 246 K N -0.044 120.125 120.400 -0.386 0.000 2.074 246 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 246 K C 2.461 178.920 176.600 -0.235 0.000 1.048 246 K CA 2.062 58.169 56.287 -0.301 0.000 0.926 246 K CB -0.374 32.009 32.500 -0.196 0.000 0.713 246 K HN 0.424 nan 8.250 nan 0.000 0.444 247 S N 0.252 115.846 115.700 -0.177 0.000 2.383 247 S HA -0.063 4.407 4.470 -0.000 0.000 0.227 247 S C 1.868 176.413 174.600 -0.093 0.000 1.026 247 S CA 1.044 59.180 58.200 -0.107 0.000 0.981 247 S CB -0.214 62.945 63.200 -0.068 0.000 0.818 247 S HN 0.370 nan 8.310 nan 0.000 0.472 248 I N 0.763 121.255 120.570 -0.130 0.000 2.439 248 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 248 I C 2.521 178.588 176.117 -0.084 0.000 1.139 248 I CA 0.903 62.186 61.300 -0.027 0.000 1.438 248 I CB -0.252 37.786 38.000 0.064 0.000 1.085 248 I HN 0.241 nan 8.210 nan 0.000 0.427 249 K N 1.194 121.377 120.400 -0.362 0.000 2.026 249 K HA -0.130 4.189 4.320 -0.000 0.000 0.208 249 K C 2.328 178.880 176.600 -0.080 0.000 1.048 249 K CA 1.555 57.644 56.287 -0.330 0.000 0.929 249 K CB -0.252 31.926 32.500 -0.537 0.000 0.713 249 K HN 0.284 nan 8.250 nan 0.000 0.439 250 A N 1.526 124.288 122.820 -0.098 0.000 1.877 250 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 250 A C 2.379 179.958 177.584 -0.010 0.000 1.186 250 A CA 1.920 53.931 52.037 -0.044 0.000 0.620 250 A CB -0.753 18.217 19.000 -0.051 0.000 0.822 250 A HN 0.345 nan 8.150 nan 0.000 0.443 251 A N 0.098 122.917 122.820 -0.001 0.000 1.933 251 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 251 A C 2.272 179.853 177.584 -0.005 0.000 1.175 251 A CA 2.216 54.264 52.037 0.019 0.000 0.628 251 A CB -0.733 18.301 19.000 0.057 0.000 0.814 251 A HN 1.071 nan 8.150 nan 0.000 0.444 252 S N -1.191 114.502 115.700 -0.012 0.000 2.597 252 S HA 0.113 4.583 4.470 -0.000 0.000 0.224 252 S C 1.438 176.096 174.600 0.097 0.000 0.955 252 S CA 0.727 58.887 58.200 -0.067 0.000 0.933 252 S CB -0.126 62.913 63.200 -0.268 0.000 0.788 252 S HN 0.458 nan 8.310 nan 0.000 0.488 253 S N 2.059 117.805 115.700 0.077 0.000 2.441 253 S HA -0.190 4.279 4.470 -0.000 0.000 0.242 253 S C 1.855 176.485 174.600 0.051 0.000 1.018 253 S CA 1.862 60.110 58.200 0.080 0.000 0.988 253 S CB -1.218 62.001 63.200 0.031 0.000 0.778 253 S HN 0.735 nan 8.310 nan 0.000 0.498 254 T N 0.417 114.985 114.554 0.024 0.000 3.026 254 T HA -0.025 4.324 4.350 -0.000 0.000 0.271 254 T C 0.321 175.012 174.700 -0.015 0.000 1.149 254 T CA 0.983 63.080 62.100 -0.004 0.000 1.088 254 T CB -0.219 68.635 68.868 -0.024 0.000 0.857 254 T HN 0.649 nan 8.240 nan 0.000 0.551 255 E N -0.487 119.712 120.200 -0.000 0.000 2.433 255 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 255 E C -1.255 175.224 176.600 -0.202 0.000 0.976 255 E CA -0.957 55.361 56.400 -0.137 0.000 0.793 255 E CB 1.961 31.537 29.700 -0.207 0.000 1.311 255 E HN 0.078 nan 8.360 nan 0.000 0.460 256 K N 1.003 121.157 120.400 -0.410 0.000 2.203 256 K HA 0.618 4.938 4.320 -0.000 0.000 0.251 256 K C -1.315 174.916 176.600 -0.615 0.000 0.944 256 K CA -0.598 55.535 56.287 -0.256 0.000 0.829 256 K CB 1.150 33.593 32.500 -0.096 0.000 1.125 256 K HN 0.245 nan 8.250 nan 0.000 0.430 257 F N 1.833 121.859 119.950 0.126 0.000 2.569 257 F HA 0.308 4.835 4.527 -0.000 0.000 0.312 257 F C -2.021 173.837 175.800 0.096 0.000 1.109 257 F CA -2.358 55.625 58.000 -0.027 0.000 0.919 257 F CB 1.271 40.109 39.000 -0.270 0.000 1.211 257 F HN 0.342 nan 8.300 nan 0.000 0.446 258 P HA 0.055 nan 4.420 nan 0.000 0.268 258 P C 0.016 177.484 177.300 0.280 0.000 1.204 258 P CA 0.015 63.224 63.100 0.183 0.000 0.768 258 P CB 1.105 32.865 31.700 0.100 0.000 0.842 259 D N 2.903 123.484 120.400 0.301 0.000 2.203 259 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 259 D C 2.177 178.656 176.300 0.299 0.000 0.997 259 D CA 1.998 56.215 54.000 0.362 0.000 0.863 259 D CB -0.802 40.144 40.800 0.245 0.000 0.928 259 D HN 0.654 nan 8.370 nan 0.000 0.458 260 G N -0.496 108.432 108.800 0.214 0.000 2.479 260 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 260 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 260 G C 1.366 176.375 174.900 0.181 0.000 1.115 260 G CA 0.295 45.500 45.100 0.174 0.000 0.757 260 G HN 0.277 nan 8.290 nan 0.000 0.560 261 F N 0.231 120.172 119.950 -0.015 0.000 2.118 261 F HA 0.107 4.634 4.527 -0.000 0.000 0.293 261 F C 2.120 177.833 175.800 -0.146 0.000 1.102 261 F CA 0.649 58.552 58.000 -0.161 0.000 1.247 261 F CB -0.365 38.399 39.000 -0.394 0.000 1.017 261 F HN 0.206 nan 8.300 nan 0.000 0.475 262 W N 0.671 121.958 121.300 -0.022 0.000 2.632 262 W HA -0.033 4.627 4.660 -0.000 0.000 0.248 262 W C 1.414 178.059 176.519 0.210 0.000 1.259 262 W CA 0.324 57.561 57.345 -0.180 0.000 1.288 262 W CB -0.417 28.973 29.460 -0.118 0.000 1.136 262 W HN 0.036 nan 8.180 nan 0.000 0.640 263 L N 0.039 121.449 121.223 0.311 0.000 2.693 263 L HA 0.348 4.688 4.340 -0.000 0.000 0.235 263 L C 1.809 178.777 176.870 0.163 0.000 1.127 263 L CA 0.476 55.485 54.840 0.282 0.000 0.914 263 L CB -0.521 41.666 42.059 0.214 0.000 1.193 263 L HN 0.164 nan 8.230 nan 0.000 0.502 264 G N 0.701 109.563 108.800 0.103 0.000 2.153 264 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 264 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 264 G C 0.700 175.625 174.900 0.041 0.000 0.994 264 G CA 0.797 45.916 45.100 0.032 0.000 0.698 264 G HN 0.501 nan 8.290 nan 0.000 0.521 265 E N -0.553 119.687 120.200 0.067 0.000 2.079 265 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 265 E C 1.161 177.811 176.600 0.083 0.000 0.961 265 E CA 0.500 56.942 56.400 0.071 0.000 0.823 265 E CB 0.120 29.868 29.700 0.080 0.000 0.789 265 E HN 0.686 nan 8.360 nan 0.000 0.459 266 Q N 1.502 121.373 119.800 0.119 0.000 2.282 266 Q HA 0.440 4.780 4.340 -0.000 0.000 0.260 266 Q C -0.420 175.726 176.000 0.243 0.000 0.964 266 Q CA -0.487 55.398 55.803 0.136 0.000 0.880 266 Q CB 2.098 30.909 28.738 0.122 0.000 1.286 266 Q HN 0.151 nan 8.270 nan 0.000 0.445 267 L N -1.296 120.033 121.223 0.177 0.000 2.358 267 L HA 0.831 5.170 4.340 -0.000 0.000 0.268 267 L C -0.573 176.311 176.870 0.022 0.000 1.032 267 L CA -1.129 53.849 54.840 0.230 0.000 0.805 267 L CB 0.936 43.069 42.059 0.124 0.000 1.253 267 L HN 0.252 nan 8.230 nan 0.000 0.452 268 V N 0.157 119.993 119.914 -0.130 0.000 2.667 268 V HA 0.562 4.682 4.120 -0.000 0.000 0.308 268 V C -0.151 175.669 176.094 -0.458 0.000 1.048 268 V CA -0.294 61.708 62.300 -0.498 0.000 0.928 268 V CB 1.727 32.978 31.823 -0.954 0.000 1.004 268 V HN 1.026 nan 8.190 nan 0.000 0.444 269 c N 2.315 120.548 118.600 -0.613 0.000 2.971 269 c HA 0.787 5.356 4.570 -0.000 0.000 0.310 269 c C -1.150 172.575 174.090 -0.609 0.000 1.285 269 c CA -0.879 55.202 56.329 -0.414 0.000 1.593 269 c CB 2.007 44.391 42.510 -0.211 0.000 2.076 269 c HN 0.879 nan 8.230 nan 0.000 0.472 270 W N 0.138 121.451 121.300 0.021 0.000 3.137 270 W HA 0.359 5.019 4.660 -0.000 0.000 0.324 270 W C -0.993 175.527 176.519 0.001 0.000 1.253 270 W CA -0.497 56.847 57.345 -0.002 0.000 1.183 270 W CB 1.075 30.525 29.460 -0.018 0.000 1.424 270 W HN 0.646 nan 8.180 nan 0.000 0.566 271 Q N 1.150 121.088 119.800 0.231 0.000 2.386 271 Q HA 0.320 4.660 4.340 -0.000 0.000 0.282 271 Q C 0.479 176.558 176.000 0.131 0.000 1.050 271 Q CA 0.314 56.194 55.803 0.128 0.000 0.918 271 Q CB 0.341 29.133 28.738 0.090 0.000 1.266 271 Q HN 0.348 nan 8.270 nan 0.000 0.423 272 A N 2.018 124.894 122.820 0.093 0.000 2.553 272 A HA 0.374 4.694 4.320 -0.000 0.000 0.258 272 A C 1.322 178.958 177.584 0.087 0.000 1.069 272 A CA 0.684 52.776 52.037 0.092 0.000 0.767 272 A CB -1.077 17.960 19.000 0.062 0.000 0.997 272 A HN 1.154 nan 8.150 nan 0.000 0.512 273 G N 1.884 110.748 108.800 0.107 0.000 2.175 273 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 273 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 273 G C 0.686 175.611 174.900 0.041 0.000 0.982 273 G CA 1.099 46.252 45.100 0.087 0.000 0.641 273 G HN 2.126 nan 8.290 nan 0.000 0.527 274 T N -1.295 113.269 114.554 0.017 0.000 3.248 274 T HA 0.485 4.835 4.350 -0.000 0.000 0.271 274 T C 0.543 175.087 174.700 -0.261 0.000 1.005 274 T CA 0.682 62.742 62.100 -0.065 0.000 0.902 274 T CB 0.494 69.357 68.868 -0.009 0.000 1.102 274 T HN 0.286 nan 8.240 nan 0.000 0.548 275 T N 5.991 120.327 114.554 -0.364 0.000 2.799 275 T HA 0.251 4.601 4.350 -0.000 0.000 0.296 275 T C -2.205 171.866 174.700 -1.049 0.000 0.947 275 T CA -0.871 60.677 62.100 -0.920 0.000 1.141 275 T CB 0.869 69.066 68.868 -1.119 0.000 0.891 275 T HN 0.237 nan 8.240 nan 0.000 0.533 276 P HA 0.088 nan 4.420 nan 0.000 0.241 276 P C 0.115 177.252 177.300 -0.272 0.000 1.760 276 P CA -0.258 62.490 63.100 -0.586 0.000 1.081 276 P CB -0.156 31.211 31.700 -0.554 0.000 1.975 277 W N 2.487 123.768 121.300 -0.031 0.000 2.355 277 W HA -0.216 4.444 4.660 -0.000 0.000 0.309 277 W C 2.421 179.085 176.519 0.242 0.000 1.206 277 W CA 0.843 58.257 57.345 0.115 0.000 1.284 277 W CB -0.884 28.617 29.460 0.069 0.000 1.145 277 W HN 0.261 nan 8.180 nan 0.000 0.502 278 N N 2.319 121.312 118.700 0.488 0.000 2.184 278 N HA -0.244 4.496 4.740 -0.000 0.000 0.190 278 N C 1.384 177.056 175.510 0.270 0.000 1.011 278 N CA 2.310 55.634 53.050 0.457 0.000 0.867 278 N CB -1.396 37.149 38.487 0.095 0.000 0.993 278 N HN 0.456 nan 8.380 nan 0.000 0.433 279 I N -4.118 116.524 120.570 0.121 0.000 3.111 279 I HA 0.183 4.353 4.170 -0.000 0.000 0.272 279 I C -0.164 175.889 176.117 -0.106 0.000 1.268 279 I CA -0.007 61.267 61.300 -0.043 0.000 1.467 279 I CB -0.390 37.492 38.000 -0.196 0.000 1.087 279 I HN -0.228 nan 8.210 nan 0.000 0.467 280 F N 4.444 124.539 119.950 0.242 0.000 2.405 280 F HA 0.514 5.041 4.527 -0.000 0.000 0.355 280 F C -1.946 174.038 175.800 0.307 0.000 1.121 280 F CA -2.663 55.526 58.000 0.316 0.000 1.112 280 F CB 0.676 39.886 39.000 0.349 0.000 1.126 280 F HN -0.119 nan 8.300 nan 0.000 0.481 281 P HA 0.107 nan 4.420 nan 0.000 0.272 281 P C -0.733 176.782 177.300 0.358 0.000 1.230 281 P CA -0.184 63.106 63.100 0.317 0.000 0.788 281 P CB 1.431 33.264 31.700 0.222 0.000 0.949 282 V N -0.108 119.937 119.914 0.218 0.000 2.567 282 V HA 0.511 4.631 4.120 -0.000 0.000 0.289 282 V C 0.173 176.353 176.094 0.144 0.000 1.049 282 V CA -0.715 61.694 62.300 0.183 0.000 0.969 282 V CB 0.611 32.483 31.823 0.080 0.000 0.995 282 V HN 0.289 nan 8.190 nan 0.000 0.471 283 I N 3.198 123.851 120.570 0.139 0.000 2.404 283 I HA 0.497 4.667 4.170 -0.000 0.000 0.293 283 I C 0.103 176.221 176.117 0.001 0.000 0.992 283 I CA -0.196 61.133 61.300 0.049 0.000 1.149 283 I CB 1.969 39.978 38.000 0.015 0.000 1.315 283 I HN 0.688 nan 8.210 nan 0.000 0.446 284 S N 6.932 122.602 115.700 -0.050 0.000 2.449 284 S HA 0.645 5.114 4.470 -0.000 0.000 0.310 284 S C -0.470 174.024 174.600 -0.177 0.000 1.096 284 S CA -0.626 57.494 58.200 -0.133 0.000 1.095 284 S CB 1.263 64.383 63.200 -0.133 0.000 1.007 284 S HN 0.345 nan 8.310 nan 0.000 0.474 285 L N 3.552 124.598 121.223 -0.294 0.000 2.325 285 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 285 L C -1.366 175.218 176.870 -0.476 0.000 1.004 285 L CA -0.810 53.840 54.840 -0.317 0.000 0.823 285 L CB 0.894 42.759 42.059 -0.325 0.000 1.236 285 L HN 0.601 nan 8.230 nan 0.000 0.415 286 Y N 3.814 123.839 120.300 -0.459 0.000 2.326 286 Y HA 0.516 5.066 4.550 -0.000 0.000 0.337 286 Y C 0.078 175.663 175.900 -0.526 0.000 1.023 286 Y CA -0.318 57.470 58.100 -0.519 0.000 1.143 286 Y CB 1.230 39.440 38.460 -0.416 0.000 1.183 286 Y HN 0.357 nan 8.280 nan 0.000 0.485 287 L N 4.136 124.943 121.223 -0.694 0.000 2.334 287 L HA 0.485 4.825 4.340 -0.000 0.000 0.273 287 L C 0.089 176.723 176.870 -0.394 0.000 1.013 287 L CA -1.110 53.352 54.840 -0.629 0.000 0.816 287 L CB 1.725 43.192 42.059 -0.987 0.000 1.278 287 L HN 0.614 nan 8.230 nan 0.000 0.431 288 M N 1.418 120.949 119.600 -0.115 0.000 2.251 288 M HA 0.165 4.645 4.480 -0.000 0.000 0.343 288 M C 0.512 176.928 176.300 0.193 0.000 1.245 288 M CA 0.375 55.704 55.300 0.048 0.000 1.061 288 M CB 0.656 33.304 32.600 0.081 0.000 1.723 288 M HN 0.723 nan 8.290 nan 0.000 0.449 289 G N 3.316 112.277 108.800 0.268 0.000 2.543 289 G HA2 0.218 4.177 3.960 -0.000 0.000 0.290 289 G HA3 0.218 4.177 3.960 -0.000 0.000 0.290 289 G C 0.006 175.080 174.900 0.291 0.000 1.310 289 G CA -0.424 44.925 45.100 0.416 0.000 1.025 289 G HN 0.904 nan 8.290 nan 0.000 0.502 290 E N -1.686 118.675 120.200 0.268 0.000 2.299 290 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 290 E C 0.309 176.983 176.600 0.124 0.000 0.998 290 E CA 0.142 56.641 56.400 0.166 0.000 0.851 290 E CB 0.458 30.229 29.700 0.119 0.000 0.795 290 E HN 0.071 nan 8.360 nan 0.000 0.492 291 V N 1.639 121.640 119.914 0.144 0.000 2.547 291 V HA 0.102 4.221 4.120 -0.000 0.000 0.299 291 V C 0.296 176.455 176.094 0.108 0.000 1.040 291 V CA -0.731 61.635 62.300 0.110 0.000 0.913 291 V CB 1.833 33.721 31.823 0.108 0.000 0.992 291 V HN 0.039 nan 8.190 nan 0.000 0.449 292 T N 4.335 118.936 114.554 0.080 0.000 2.891 292 T HA -0.008 4.342 4.350 -0.000 0.000 0.296 292 T C 1.032 175.780 174.700 0.079 0.000 1.025 292 T CA 1.299 63.442 62.100 0.071 0.000 1.149 292 T CB -0.553 68.346 68.868 0.051 0.000 1.007 292 T HN 0.940 nan 8.240 nan 0.000 0.528 293 N N -0.175 118.572 118.700 0.079 0.000 2.900 293 N HA -0.188 4.552 4.740 -0.000 0.000 0.240 293 N C 0.106 175.682 175.510 0.110 0.000 0.953 293 N CA 0.593 53.692 53.050 0.081 0.000 0.950 293 N CB -0.281 38.245 38.487 0.064 0.000 1.102 293 N HN 0.634 nan 8.380 nan 0.000 0.593 294 Q N 1.544 121.427 119.800 0.139 0.000 2.282 294 Q HA 0.508 4.848 4.340 -0.000 0.000 0.260 294 Q C -0.641 175.501 176.000 0.238 0.000 0.964 294 Q CA -0.043 55.875 55.803 0.192 0.000 0.880 294 Q CB 1.795 30.659 28.738 0.209 0.000 1.286 294 Q HN 0.276 nan 8.270 nan 0.000 0.445 295 S N 2.704 118.571 115.700 0.279 0.000 2.732 295 S HA 0.884 5.354 4.470 -0.000 0.000 0.293 295 S C -0.778 174.036 174.600 0.356 0.000 1.159 295 S CA -0.664 57.700 58.200 0.273 0.000 0.847 295 S CB 1.353 64.657 63.200 0.172 0.000 1.169 295 S HN 0.587 nan 8.310 nan 0.000 0.501 296 F N -1.475 118.482 119.950 0.012 0.000 2.685 296 F HA 0.884 5.411 4.527 -0.000 0.000 0.315 296 F C -0.873 174.668 175.800 -0.432 0.000 1.126 296 F CA -1.226 56.635 58.000 -0.233 0.000 0.950 296 F CB 1.221 39.878 39.000 -0.572 0.000 1.360 296 F HN 0.997 nan 8.300 nan 0.000 0.469 297 R N 1.882 122.059 120.500 -0.537 0.000 2.795 297 R HA 0.871 5.211 4.340 -0.000 0.000 0.275 297 R C -1.654 174.323 176.300 -0.539 0.000 0.981 297 R CA -0.976 54.590 56.100 -0.890 0.000 0.917 297 R CB 2.642 32.007 30.300 -1.559 0.000 1.202 297 R HN 1.015 nan 8.270 nan 0.000 0.469 298 I N -0.678 119.546 120.570 -0.577 0.000 2.509 298 I HA 0.557 4.727 4.170 -0.000 0.000 0.293 298 I C -0.684 175.326 176.117 -0.179 0.000 1.020 298 I CA -0.808 60.240 61.300 -0.421 0.000 1.088 298 I CB 2.485 39.965 38.000 -0.867 0.000 1.267 298 I HN 0.809 nan 8.210 nan 0.000 0.430 299 T N 4.544 119.146 114.554 0.080 0.000 2.829 299 T HA 0.688 5.038 4.350 -0.000 0.000 0.280 299 T C -0.319 174.497 174.700 0.193 0.000 0.999 299 T CA -0.737 61.410 62.100 0.080 0.000 0.983 299 T CB 1.683 70.562 68.868 0.019 0.000 0.968 299 T HN 0.507 nan 8.240 nan 0.000 0.446 300 I N 3.265 123.916 120.570 0.136 0.000 2.354 300 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 300 I C 0.142 176.313 176.117 0.092 0.000 0.989 300 I CA -1.277 60.089 61.300 0.110 0.000 1.188 300 I CB 0.899 39.005 38.000 0.176 0.000 1.342 300 I HN 0.690 nan 8.210 nan 0.000 0.457 301 L N 7.274 128.482 121.223 -0.024 0.000 2.453 301 L HA 0.273 4.613 4.340 -0.000 0.000 0.261 301 L C -0.894 175.855 176.870 -0.202 0.000 1.179 301 L CA -1.313 53.466 54.840 -0.101 0.000 0.813 301 L CB 0.601 42.537 42.059 -0.204 0.000 1.110 301 L HN 0.391 nan 8.230 nan 0.000 0.466 302 P HA -0.168 nan 4.420 nan 0.000 0.225 302 P C 0.736 177.534 177.300 -0.837 0.000 1.148 302 P CA 1.014 63.571 63.100 -0.904 0.000 0.779 302 P CB 0.259 31.793 31.700 -0.278 0.000 0.780 303 Q N -0.584 118.775 119.800 -0.735 0.000 2.437 303 Q HA -0.126 4.214 4.340 -0.000 0.000 0.210 303 Q C 2.134 177.939 176.000 -0.326 0.000 0.972 303 Q CA 1.239 56.628 55.803 -0.690 0.000 0.903 303 Q CB -0.594 27.697 28.738 -0.745 0.000 0.967 303 Q HN 0.269 nan 8.270 nan 0.000 0.486 304 Q N -1.380 118.248 119.800 -0.286 0.000 2.134 304 Q HA -0.021 4.319 4.340 -0.000 0.000 0.195 304 Q C 1.077 177.070 176.000 -0.011 0.000 0.958 304 Q CA 0.977 56.715 55.803 -0.107 0.000 0.840 304 Q CB -0.006 28.703 28.738 -0.049 0.000 0.918 304 Q HN 0.703 nan 8.270 nan 0.000 0.467 305 Y N -1.716 118.580 120.300 -0.006 0.000 2.461 305 Y HA 0.455 5.005 4.550 -0.000 0.000 0.277 305 Y C -0.260 175.653 175.900 0.022 0.000 1.182 305 Y CA -0.271 57.816 58.100 -0.022 0.000 1.276 305 Y CB -0.035 38.412 38.460 -0.021 0.000 1.087 305 Y HN -0.169 nan 8.280 nan 0.000 0.519 306 L N 4.546 125.757 121.223 -0.020 0.000 2.417 306 L HA 0.437 4.777 4.340 -0.000 0.000 0.259 306 L C -0.581 176.453 176.870 0.274 0.000 1.023 306 L CA -0.852 54.062 54.840 0.124 0.000 0.901 306 L CB 0.960 42.989 42.059 -0.050 0.000 1.227 306 L HN 0.218 nan 8.230 nan 0.000 0.454 307 R N 1.661 122.318 120.500 0.261 0.000 2.297 307 R HA 0.621 4.961 4.340 -0.000 0.000 0.308 307 R C -2.745 173.705 176.300 0.250 0.000 1.029 307 R CA -1.849 54.393 56.100 0.237 0.000 0.929 307 R CB 0.479 30.847 30.300 0.113 0.000 1.046 307 R HN 0.101 nan 8.270 nan 0.000 0.461 308 P HA -0.045 nan 4.420 nan 0.000 0.272 308 P C -0.453 176.798 177.300 -0.082 0.000 1.248 308 P CA -0.330 62.697 63.100 -0.121 0.000 0.799 308 P CB 0.608 32.259 31.700 -0.081 0.000 0.997 318 D N -0.349 120.083 120.400 0.053 0.000 2.414 318 D HA 0.552 5.192 4.640 -0.000 0.000 0.232 318 D C -0.666 175.633 176.300 -0.002 0.000 1.070 318 D CA -0.006 54.014 54.000 0.035 0.000 0.839 318 D CB 1.130 42.080 40.800 0.249 0.000 1.079 318 D HN 0.456 nan 8.370 nan 0.000 0.521 319 c N 2.503 120.950 118.600 -0.254 0.000 2.614 319 c HA 0.693 5.262 4.570 -0.000 0.000 0.320 319 c C -0.730 173.105 174.090 -0.425 0.000 1.200 319 c CA -0.711 55.504 56.329 -0.191 0.000 1.700 319 c CB 0.324 42.755 42.510 -0.132 0.000 2.275 319 c HN 0.544 nan 8.230 nan 0.000 0.492 320 Y N 0.023 120.361 120.300 0.064 0.000 2.615 320 Y HA 0.608 5.158 4.550 -0.000 0.000 0.341 320 Y C -0.133 175.904 175.900 0.229 0.000 1.089 320 Y CA -0.907 57.282 58.100 0.148 0.000 1.049 320 Y CB 1.379 39.959 38.460 0.200 0.000 1.296 320 Y HN 0.544 nan 8.280 nan 0.000 0.470 321 K N 1.244 121.860 120.400 0.360 0.000 2.318 321 K HA 0.451 4.771 4.320 -0.000 0.000 0.249 321 K C -1.570 175.116 176.600 0.143 0.000 0.942 321 K CA -0.757 55.675 56.287 0.242 0.000 0.808 321 K CB 1.353 33.922 32.500 0.115 0.000 1.189 321 K HN 0.711 nan 8.250 nan 0.000 0.428 322 F N 3.013 122.711 119.950 -0.421 0.000 2.487 322 F HA 0.187 4.714 4.527 -0.000 0.000 0.364 322 F C 0.556 176.292 175.800 -0.107 0.000 1.126 322 F CA -0.261 57.484 58.000 -0.424 0.000 1.135 322 F CB 0.678 39.168 39.000 -0.850 0.000 1.127 322 F HN 0.685 nan 8.300 nan 0.000 0.559 323 A N 7.923 130.597 122.820 -0.243 0.000 2.412 323 A HA 0.324 4.644 4.320 -0.000 0.000 0.253 323 A C 0.132 177.494 177.584 -0.371 0.000 1.334 323 A CA -0.096 51.813 52.037 -0.213 0.000 0.929 323 A CB -0.825 18.149 19.000 -0.044 0.000 0.983 323 A HN 0.667 nan 8.150 nan 0.000 0.508 324 I N 1.063 121.134 120.570 -0.832 0.000 2.436 324 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 324 I C -0.136 175.781 176.117 -0.332 0.000 1.010 324 I CA -0.373 60.557 61.300 -0.617 0.000 1.098 324 I CB 2.272 39.811 38.000 -0.768 0.000 1.266 324 I HN 0.273 nan 8.210 nan 0.000 0.434 325 S N 4.529 120.076 115.700 -0.254 0.000 2.627 325 S HA 0.555 5.025 4.470 -0.000 0.000 0.283 325 S C -0.852 173.267 174.600 -0.801 0.000 1.127 325 S CA -1.012 56.884 58.200 -0.507 0.000 0.863 325 S CB 1.870 64.885 63.200 -0.308 0.000 1.121 325 S HN 0.629 nan 8.310 nan 0.000 0.479 326 Q N 0.580 119.601 119.800 -1.297 0.000 2.368 326 Q HA 0.691 5.031 4.340 -0.000 0.000 0.237 326 Q C -0.256 175.537 176.000 -0.345 0.000 0.987 326 Q CA -0.615 54.696 55.803 -0.821 0.000 0.896 326 Q CB 0.890 29.208 28.738 -0.700 0.000 1.241 326 Q HN 0.608 nan 8.270 nan 0.000 0.485 327 S N -0.376 115.216 115.700 -0.180 0.000 2.632 327 S HA 0.482 4.952 4.470 -0.000 0.000 0.289 327 S C -0.292 174.258 174.600 -0.083 0.000 1.115 327 S CA -0.137 57.989 58.200 -0.124 0.000 0.889 327 S CB 1.748 64.883 63.200 -0.108 0.000 1.116 327 S HN 0.772 nan 8.310 nan 0.000 0.486 328 S N -0.119 115.526 115.700 -0.091 0.000 2.733 328 S HA 0.150 4.620 4.470 -0.000 0.000 0.247 328 S C 0.520 175.028 174.600 -0.152 0.000 1.043 328 S CA 0.443 58.591 58.200 -0.088 0.000 1.066 328 S CB -0.001 63.167 63.200 -0.054 0.000 1.045 328 S HN 0.924 nan 8.310 nan 0.000 0.586 329 T N -1.034 113.425 114.554 -0.158 0.000 3.355 329 T HA 0.635 4.985 4.350 -0.000 0.000 0.276 329 T C 0.837 175.406 174.700 -0.220 0.000 1.003 329 T CA 0.098 62.080 62.100 -0.196 0.000 0.943 329 T CB -0.050 68.727 68.868 -0.152 0.000 1.158 329 T HN 1.371 nan 8.240 nan 0.000 0.513 330 G N 1.140 109.811 108.800 -0.215 0.000 2.685 330 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.387 330 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.387 330 G C -0.441 174.401 174.900 -0.096 0.000 1.324 330 G CA -0.635 44.369 45.100 -0.160 0.000 0.878 330 G HN 0.553 nan 8.290 nan 0.000 0.527 331 T N 0.064 114.588 114.554 -0.051 0.000 2.869 331 T HA 0.519 4.869 4.350 -0.000 0.000 0.295 331 T C 0.286 174.953 174.700 -0.054 0.000 0.987 331 T CA 0.025 62.107 62.100 -0.031 0.000 1.109 331 T CB 1.459 70.329 68.868 0.004 0.000 0.932 331 T HN 1.092 nan 8.240 nan 0.000 0.518 332 V N 4.956 124.840 119.914 -0.050 0.000 2.407 332 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 332 V C -0.081 176.009 176.094 -0.007 0.000 1.018 332 V CA -0.706 61.568 62.300 -0.044 0.000 0.842 332 V CB 1.456 33.241 31.823 -0.062 0.000 0.996 332 V HN 0.893 nan 8.190 nan 0.000 0.426 333 M N 4.689 124.305 119.600 0.027 0.000 2.435 333 M HA 0.427 4.907 4.480 -0.000 0.000 0.344 333 M C 0.859 177.209 176.300 0.083 0.000 1.329 333 M CA 0.078 55.416 55.300 0.062 0.000 1.320 333 M CB 0.709 33.366 32.600 0.095 0.000 1.309 333 M HN 0.789 nan 8.290 nan 0.000 0.451 334 G N 0.940 109.778 108.800 0.063 0.000 2.641 334 G HA2 0.554 4.513 3.960 -0.000 0.000 0.239 334 G HA3 0.554 4.513 3.960 -0.000 0.000 0.239 334 G C 0.870 175.824 174.900 0.089 0.000 1.402 334 G CA -0.007 45.135 45.100 0.069 0.000 1.046 334 G HN 0.670 nan 8.290 nan 0.000 0.565 335 A N -1.320 121.555 122.820 0.093 0.000 1.948 335 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 335 A C 2.544 180.184 177.584 0.094 0.000 1.177 335 A CA 2.217 54.323 52.037 0.116 0.000 0.636 335 A CB -0.811 18.294 19.000 0.176 0.000 0.815 335 A HN 0.514 nan 8.150 nan 0.000 0.449 336 V N 0.264 120.223 119.914 0.075 0.000 2.282 336 V HA -0.289 3.830 4.120 -0.000 0.000 0.249 336 V C 2.442 178.585 176.094 0.081 0.000 1.057 336 V CA 2.076 64.415 62.300 0.065 0.000 1.032 336 V CB -0.570 31.284 31.823 0.052 0.000 0.645 336 V HN 0.544 nan 8.190 nan 0.000 0.447 337 I N -0.853 119.788 120.570 0.118 0.000 2.235 337 I HA -0.167 4.003 4.170 -0.000 0.000 0.241 337 I C 2.436 178.719 176.117 0.277 0.000 1.085 337 I CA 1.756 63.179 61.300 0.206 0.000 1.378 337 I CB -0.974 37.151 38.000 0.208 0.000 1.076 337 I HN 0.292 nan 8.210 nan 0.000 0.415 338 M N 0.052 119.783 119.600 0.218 0.000 2.267 338 M HA -0.215 4.264 4.480 -0.000 0.000 0.263 338 M C 1.854 178.214 176.300 0.101 0.000 1.063 338 M CA 1.556 56.972 55.300 0.193 0.000 1.090 338 M CB -0.489 32.176 32.600 0.108 0.000 1.392 338 M HN 0.217 nan 8.290 nan 0.000 0.422 339 E N -0.230 119.995 120.200 0.042 0.000 2.418 339 E HA -0.078 4.272 4.350 -0.000 0.000 0.197 339 E C 1.922 178.467 176.600 -0.091 0.000 1.026 339 E CA 0.667 57.060 56.400 -0.011 0.000 0.862 339 E CB -0.063 29.652 29.700 0.025 0.000 0.799 339 E HN 0.606 nan 8.360 nan 0.000 0.518 340 G N -0.203 108.457 108.800 -0.232 0.000 2.838 340 G HA2 0.065 4.024 3.960 -0.000 0.000 0.210 340 G HA3 0.065 4.024 3.960 -0.000 0.000 0.210 340 G C 0.141 174.563 174.900 -0.796 0.000 1.153 340 G CA -0.060 44.698 45.100 -0.570 0.000 0.778 340 G HN -0.028 nan 8.290 nan 0.000 0.539 341 F N -1.951 118.022 119.950 0.039 0.000 2.611 341 F HA 0.517 5.044 4.527 -0.000 0.000 0.324 341 F C -0.904 174.934 175.800 0.063 0.000 1.061 341 F CA -2.056 55.975 58.000 0.052 0.000 0.954 341 F CB 1.328 40.408 39.000 0.135 0.000 1.301 341 F HN -0.096 nan 8.300 nan 0.000 0.482 342 Y N 2.175 122.539 120.300 0.105 0.000 2.367 342 Y HA 0.635 5.185 4.550 -0.000 0.000 0.342 342 Y C -0.976 174.793 175.900 -0.218 0.000 0.979 342 Y CA -1.589 56.483 58.100 -0.047 0.000 1.161 342 Y CB 0.583 39.026 38.460 -0.027 0.000 1.155 342 Y HN 0.288 nan 8.280 nan 0.000 0.503 343 V N 7.449 127.097 119.914 -0.444 0.000 2.370 343 V HA 0.355 4.475 4.120 -0.000 0.000 0.279 343 V C -0.491 175.074 176.094 -0.881 0.000 1.029 343 V CA -0.958 60.853 62.300 -0.814 0.000 0.870 343 V CB 1.219 32.621 31.823 -0.702 0.000 0.984 343 V HN 0.539 nan 8.190 nan 0.000 0.451 344 V N 5.679 125.004 119.914 -0.982 0.000 2.328 344 V HA 0.398 4.518 4.120 -0.000 0.000 0.278 344 V C -0.429 175.233 176.094 -0.719 0.000 1.021 344 V CA -0.336 61.523 62.300 -0.734 0.000 0.838 344 V CB 0.954 32.439 31.823 -0.563 0.000 0.999 344 V HN 0.695 nan 8.190 nan 0.000 0.447 345 F N 2.799 122.258 119.950 -0.819 0.000 2.499 345 F HA 0.277 4.804 4.527 -0.000 0.000 0.353 345 F C 0.923 176.388 175.800 -0.558 0.000 1.196 345 F CA -0.704 56.772 58.000 -0.873 0.000 1.244 345 F CB 0.223 38.194 39.000 -1.716 0.000 1.577 345 F HN 0.431 nan 8.300 nan 0.000 0.614 346 D N 2.822 123.125 120.400 -0.162 0.000 2.545 346 D HA 0.066 4.706 4.640 -0.000 0.000 0.227 346 D C 1.512 177.837 176.300 0.040 0.000 1.150 346 D CA 0.191 54.156 54.000 -0.059 0.000 1.046 346 D CB 0.198 40.950 40.800 -0.080 0.000 1.098 346 D HN 0.442 nan 8.370 nan 0.000 0.502 347 R N 1.544 122.107 120.500 0.106 0.000 2.091 347 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 347 R C 2.171 178.583 176.300 0.187 0.000 1.136 347 R CA 1.575 57.825 56.100 0.250 0.000 0.959 347 R CB -0.119 30.379 30.300 0.330 0.000 0.856 347 R HN 0.376 nan 8.270 nan 0.000 0.437 348 A N 1.192 124.094 122.820 0.137 0.000 1.948 348 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 348 A C 1.661 179.274 177.584 0.048 0.000 1.177 348 A CA 1.522 53.615 52.037 0.094 0.000 0.636 348 A CB -0.274 18.769 19.000 0.072 0.000 0.815 348 A HN 0.274 nan 8.150 nan 0.000 0.449 349 R N -1.364 119.144 120.500 0.014 0.000 2.586 349 R HA 0.225 4.565 4.340 -0.000 0.000 0.336 349 R C -0.419 175.881 176.300 -0.000 0.000 1.060 349 R CA -0.148 55.936 56.100 -0.026 0.000 1.079 349 R CB 0.167 30.398 30.300 -0.114 0.000 1.317 349 R HN 0.397 nan 8.270 nan 0.000 0.568 350 K N 1.835 122.271 120.400 0.060 0.000 3.177 350 K HA -0.251 4.069 4.320 -0.000 0.000 0.266 350 K C -0.556 176.105 176.600 0.101 0.000 0.937 350 K CA 1.082 57.426 56.287 0.096 0.000 0.702 350 K CB -1.139 31.395 32.500 0.056 0.000 1.365 350 K HN 0.496 nan 8.250 nan 0.000 0.466 351 R N -0.871 119.683 120.500 0.089 0.000 2.739 351 R HA 0.600 4.939 4.340 -0.000 0.000 0.271 351 R C -0.979 175.387 176.300 0.110 0.000 1.010 351 R CA -1.203 54.963 56.100 0.111 0.000 0.897 351 R CB 1.279 31.602 30.300 0.038 0.000 1.236 351 R HN -0.064 nan 8.270 nan 0.000 0.466 352 I N 1.349 122.003 120.570 0.139 0.000 2.436 352 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 352 I C 0.243 176.329 176.117 -0.052 0.000 1.010 352 I CA -0.450 60.778 61.300 -0.120 0.000 1.098 352 I CB 1.439 39.293 38.000 -0.243 0.000 1.266 352 I HN 0.915 nan 8.210 nan 0.000 0.434 353 G N 5.435 113.984 108.800 -0.417 0.000 2.371 353 G HA2 0.686 4.646 3.960 -0.000 0.000 0.326 353 G HA3 0.686 4.646 3.960 -0.000 0.000 0.326 353 G C -1.412 172.994 174.900 -0.823 0.000 1.127 353 G CA -0.194 44.387 45.100 -0.865 0.000 0.885 353 G HN 0.276 nan 8.290 nan 0.000 0.477 354 F N 0.439 120.055 119.950 -0.556 0.000 2.551 354 F HA 0.765 5.292 4.527 -0.000 0.000 0.316 354 F C 0.391 176.007 175.800 -0.306 0.000 1.089 354 F CA -0.609 57.159 58.000 -0.387 0.000 0.915 354 F CB 2.775 41.572 39.000 -0.338 0.000 1.186 354 F HN 0.725 nan 8.300 nan 0.000 0.456 355 A N 1.367 124.198 122.820 0.018 0.000 2.574 355 A HA 0.689 5.009 4.320 -0.000 0.000 0.297 355 A C -1.478 176.301 177.584 0.324 0.000 1.062 355 A CA -0.821 51.279 52.037 0.104 0.000 0.686 355 A CB 0.993 19.910 19.000 -0.140 0.000 1.285 355 A HN 0.462 nan 8.150 nan 0.000 0.403 356 V N 1.741 121.833 119.914 0.297 0.000 2.617 356 V HA 0.212 4.332 4.120 -0.000 0.000 0.304 356 V C 1.257 177.391 176.094 0.067 0.000 1.040 356 V CA 0.640 63.020 62.300 0.133 0.000 1.149 356 V CB 1.177 32.965 31.823 -0.059 0.000 0.914 356 V HN 0.959 nan 8.190 nan 0.000 0.487 357 S N 3.994 119.653 115.700 -0.068 0.000 2.565 357 S HA 0.394 4.864 4.470 -0.000 0.000 0.276 357 S C 1.177 175.792 174.600 0.025 0.000 1.326 357 S CA -0.154 58.051 58.200 0.007 0.000 1.045 357 S CB 1.263 64.461 63.200 -0.004 0.000 0.918 357 S HN 0.998 nan 8.310 nan 0.000 0.505 358 A N 2.968 125.792 122.820 0.007 0.000 2.235 358 A HA 0.066 4.386 4.320 -0.000 0.000 0.208 358 A C 1.639 179.216 177.584 -0.011 0.000 1.172 358 A CA 0.803 52.839 52.037 -0.002 0.000 0.786 358 A CB -1.072 17.877 19.000 -0.086 0.000 0.804 358 A HN 1.202 nan 8.150 nan 0.000 0.479 359 c N -0.844 117.754 118.600 -0.004 0.000 3.115 359 c HA 0.395 4.965 4.570 -0.000 0.000 0.277 359 c C 0.665 174.706 174.090 -0.082 0.000 1.460 359 c CA -0.372 55.921 56.329 -0.061 0.000 1.789 359 c CB -1.783 40.694 42.510 -0.056 0.000 2.674 359 c HN 0.646 nan 8.230 nan 0.000 0.582 360 H N 1.118 120.047 119.070 -0.235 0.000 2.615 360 H HA 0.527 5.083 4.556 -0.000 0.000 0.363 360 H C -0.142 174.981 175.328 -0.342 0.000 1.148 360 H CA 0.250 56.133 56.048 -0.273 0.000 1.401 360 H CB 1.026 30.599 29.762 -0.315 0.000 1.461 360 H HN 0.434 nan 8.280 nan 0.000 0.588 361 V N 1.661 121.332 119.914 -0.405 0.000 2.465 361 V HA 0.439 4.559 4.120 -0.000 0.000 0.279 361 V C -0.149 175.718 176.094 -0.378 0.000 1.045 361 V CA -0.686 61.382 62.300 -0.387 0.000 0.938 361 V CB 0.255 31.946 31.823 -0.220 0.000 0.986 361 V HN 1.093 nan 8.190 nan 0.000 0.467 362 H N 0.661 119.471 119.070 -0.432 0.000 2.895 362 H HA 0.665 5.221 4.556 -0.000 0.000 0.373 362 H C -1.269 173.886 175.328 -0.288 0.000 1.174 362 H CA -1.213 54.631 56.048 -0.340 0.000 1.144 362 H CB 2.042 31.631 29.762 -0.287 0.000 1.793 362 H HN 0.562 nan 8.280 nan 0.000 0.551 363 D N 0.804 121.074 120.400 -0.218 0.000 2.371 363 D HA -0.041 4.599 4.640 -0.000 0.000 0.242 363 D C 1.085 177.267 176.300 -0.196 0.000 1.218 363 D CA -0.127 53.727 54.000 -0.243 0.000 0.945 363 D CB 1.112 41.696 40.800 -0.360 0.000 1.137 363 D HN 0.771 nan 8.370 nan 0.000 0.464 364 E N -0.402 119.775 120.200 -0.039 0.000 2.385 364 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 364 E C 1.134 177.790 176.600 0.093 0.000 1.013 364 E CA 0.511 56.905 56.400 -0.009 0.000 0.866 364 E CB -0.079 29.652 29.700 0.052 0.000 0.832 364 E HN 0.532 nan 8.360 nan 0.000 0.500 365 F N -1.931 117.993 119.950 -0.043 0.000 2.728 365 F HA 0.511 5.038 4.527 -0.000 0.000 0.314 365 F C 0.230 176.028 175.800 -0.004 0.000 1.094 365 F CA -0.704 57.287 58.000 -0.016 0.000 1.217 365 F CB 0.495 39.497 39.000 0.004 0.000 1.056 365 F HN -0.281 nan 8.300 nan 0.000 0.577 366 R N 0.456 120.608 120.500 -0.579 0.000 2.744 366 R HA 0.554 4.894 4.340 -0.000 0.000 0.279 366 R C -1.247 174.918 176.300 -0.224 0.000 0.977 366 R CA -0.751 55.071 56.100 -0.464 0.000 0.906 366 R CB 2.084 31.955 30.300 -0.714 0.000 1.197 366 R HN 0.074 nan 8.270 nan 0.000 0.463 367 T N 0.740 115.234 114.554 -0.099 0.000 2.928 367 T HA 0.553 4.903 4.350 -0.000 0.000 0.296 367 T C -0.470 174.245 174.700 0.024 0.000 1.000 367 T CA -0.397 61.712 62.100 0.015 0.000 0.989 367 T CB 1.232 70.140 68.868 0.066 0.000 1.005 367 T HN 0.699 nan 8.240 nan 0.000 0.442 368 A N 3.252 126.095 122.820 0.039 0.000 2.475 368 A HA 0.785 5.105 4.320 -0.000 0.000 0.239 368 A C 0.626 178.224 177.584 0.024 0.000 1.087 368 A CA 0.272 52.307 52.037 -0.003 0.000 0.779 368 A CB -0.268 18.665 19.000 -0.112 0.000 1.036 368 A HN 1.741 nan 8.150 nan 0.000 0.506 369 A N -0.736 122.147 122.820 0.105 0.000 2.566 369 A HA 0.589 4.909 4.320 -0.000 0.000 0.290 369 A C -1.425 176.250 177.584 0.151 0.000 1.071 369 A CA -0.256 51.855 52.037 0.124 0.000 0.658 369 A CB 0.708 19.747 19.000 0.065 0.000 1.285 369 A HN 1.557 nan 8.150 nan 0.000 0.427 370 V N 2.018 121.991 119.914 0.098 0.000 2.443 370 V HA 0.629 4.749 4.120 -0.000 0.000 0.293 370 V C -0.424 175.615 176.094 -0.091 0.000 1.021 370 V CA -0.225 62.073 62.300 -0.004 0.000 0.848 370 V CB 1.169 33.035 31.823 0.072 0.000 0.998 370 V HN 1.031 nan 8.190 nan 0.000 0.424 371 E N 3.604 123.651 120.200 -0.253 0.000 2.429 371 E HA 0.920 5.270 4.350 -0.000 0.000 0.276 371 E C -0.312 175.936 176.600 -0.586 0.000 0.953 371 E CA -0.897 55.300 56.400 -0.338 0.000 0.787 371 E CB 3.086 32.751 29.700 -0.058 0.000 1.307 371 E HN 0.798 nan 8.360 nan 0.000 0.458 372 G N 0.429 108.800 108.800 -0.716 0.000 2.321 372 G HA2 0.400 4.360 3.960 -0.000 0.000 0.296 372 G HA3 0.400 4.360 3.960 -0.000 0.000 0.296 372 G C -2.989 171.668 174.900 -0.405 0.000 1.287 372 G CA -0.654 43.951 45.100 -0.825 0.000 0.846 372 G HN 0.539 nan 8.290 nan 0.000 0.508 373 P HA 0.767 nan 4.420 nan 0.000 0.280 373 P C -1.443 175.592 177.300 -0.441 0.000 1.272 373 P CA -0.383 62.622 63.100 -0.158 0.000 0.819 373 P CB 1.329 33.141 31.700 0.187 0.000 1.122 374 F N -1.639 118.339 119.950 0.047 0.000 2.603 374 F HA 0.368 4.894 4.527 -0.000 0.000 0.317 374 F C -0.133 175.711 175.800 0.072 0.000 1.066 374 F CA -0.965 57.076 58.000 0.070 0.000 0.941 374 F CB 1.986 41.064 39.000 0.131 0.000 1.291 374 F HN -0.097 nan 8.300 nan 0.000 0.472 375 V N 1.471 121.524 119.914 0.233 0.000 2.347 375 V HA 0.497 4.617 4.120 -0.000 0.000 0.280 375 V C -0.648 175.514 176.094 0.115 0.000 1.021 375 V CA -0.317 62.067 62.300 0.140 0.000 0.847 375 V CB 1.234 33.111 31.823 0.090 0.000 0.990 375 V HN 0.781 nan 8.190 nan 0.000 0.444 376 T N 6.609 121.219 114.554 0.093 0.000 2.965 376 T HA 0.546 4.896 4.350 -0.000 0.000 0.306 376 T C -0.341 174.384 174.700 0.041 0.000 0.991 376 T CA -0.380 61.747 62.100 0.045 0.000 1.001 376 T CB 0.921 69.810 68.868 0.035 0.000 0.984 376 T HN 0.300 nan 8.240 nan 0.000 0.446 377 L N 2.377 123.614 121.223 0.023 0.000 2.421 377 L HA 0.397 4.737 4.340 -0.000 0.000 0.263 377 L C 0.259 177.137 176.870 0.014 0.000 1.122 377 L CA -0.700 54.152 54.840 0.021 0.000 0.804 377 L CB 0.365 42.432 42.059 0.014 0.000 1.150 377 L HN 0.682 nan 8.230 nan 0.000 0.457 378 D N 1.498 121.909 120.400 0.017 0.000 2.701 378 D HA -0.234 4.406 4.640 -0.000 0.000 0.235 378 D C 1.097 177.407 176.300 0.016 0.000 1.155 378 D CA 0.749 54.756 54.000 0.013 0.000 0.649 378 D CB -0.635 40.166 40.800 0.003 0.000 1.050 378 D HN 0.608 nan 8.370 nan 0.000 0.425 379 M N -0.407 119.209 119.600 0.028 0.000 2.213 379 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 379 M C 2.045 178.368 176.300 0.038 0.000 1.062 379 M CA 1.270 56.591 55.300 0.035 0.000 1.105 379 M CB -0.068 32.561 32.600 0.049 0.000 1.385 379 M HN -0.014 nan 8.290 nan 0.000 0.417 380 E N 0.820 121.042 120.200 0.036 0.000 2.130 380 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 380 E C 1.415 178.033 176.600 0.030 0.000 0.998 380 E CA 1.313 57.734 56.400 0.035 0.000 0.806 380 E CB -0.607 29.108 29.700 0.026 0.000 0.738 380 E HN 0.535 nan 8.360 nan 0.000 0.459 381 D N -0.039 120.373 120.400 0.019 0.000 2.309 381 D HA -0.111 4.529 4.640 -0.000 0.000 0.212 381 D C 1.758 178.071 176.300 0.022 0.000 0.968 381 D CA 0.512 54.519 54.000 0.011 0.000 0.882 381 D CB -0.414 40.385 40.800 -0.002 0.000 0.918 381 D HN 0.224 nan 8.370 nan 0.000 0.503 382 c N 0.716 119.336 118.600 0.033 0.000 2.448 382 c HA 0.159 4.728 4.570 -0.000 0.000 0.280 382 c C 1.670 175.816 174.090 0.093 0.000 1.398 382 c CA -0.140 56.217 56.329 0.047 0.000 1.774 382 c CB -1.064 41.481 42.510 0.057 0.000 1.888 382 c HN 0.231 nan 8.230 nan 0.000 0.519 383 G N -0.942 107.916 108.800 0.096 0.000 2.432 383 G HA2 0.375 4.335 3.960 -0.000 0.000 0.257 383 G HA3 0.375 4.335 3.960 -0.000 0.000 0.257 383 G C -0.785 174.214 174.900 0.165 0.000 1.238 383 G CA -0.043 45.140 45.100 0.138 0.000 0.838 383 G HN 0.420 nan 8.290 nan 0.000 0.547 384 Y N 2.888 123.253 120.300 0.108 0.000 2.359 384 Y HA 0.289 4.838 4.550 -0.000 0.000 0.330 384 Y C 0.342 176.299 175.900 0.094 0.000 1.143 384 Y CA -0.411 57.765 58.100 0.126 0.000 1.318 384 Y CB 0.541 39.112 38.460 0.186 0.000 1.234 384 Y HN 0.471 nan 8.280 nan 0.000 0.522 385 N N 0.000 118.313 118.700 -0.645 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 385 N CA 0.000 52.742 53.050 -0.513 0.000 0.885 385 N CB 0.000 38.339 38.487 -0.247 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667